============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 11 1.000 4.016 41.469 6.222 -99.200 -91.000 HIS 17 0.900 13.216 48.491 14.260 -99.200 -91.000 PHE 28 1.000 1.896 51.829 0.345 -99.200 -91.000 TYR 29 0.840 5.770 48.765 1.677 -99.200 -91.000 TYR 31 0.840 -0.457 38.374 7.456 -99.200 -91.000 PHE 34 1.000 3.153 38.562 1.618 -99.200 -91.000 PHE 41 1.000 0.089 38.154 -9.349 -99.200 -91.000 PHE 44 1.000 4.396 35.072 -3.470 -99.200 -91.000 PHE 60 1.000 7.400 39.250 -2.886 -99.200 -91.000 HIS 66 0.900 19.709 45.059 -1.920 -99.200 -91.000 TRP 72 1.040 22.038 53.063 11.160 -99.200 -91.000 TRP6 72 1.020 19.709 53.371 11.035 -99.200 -91.000 PHE 80 1.000 21.591 41.744 6.940 -99.200 -91.000 TRP 82 1.040 16.360 48.996 10.797 -99.200 -91.000 TRP6 82 1.020 15.330 51.030 11.203 -99.200 -91.000 TYR 84 0.840 8.548 44.906 2.035 -99.200 -91.000 PHE 86 1.000 13.941 54.479 2.171 -99.200 -91.000 TYR 96 0.840 13.332 56.301 -13.611 -99.200 -91.000 TRP 103 1.040 4.613 47.757 -23.039 -99.200 -91.000 TRP6 103 1.020 2.667 46.568 -22.483 -99.200 -91.000 TYR 111 0.840 5.062 55.839 -16.712 -99.200 -91.000 TYR 112 0.840 8.324 58.629 -8.921 -99.200 -91.000 HIS 121 0.900 13.171 52.198 -16.762 -99.200 -91.000 TYR 123 0.840 11.439 49.666 -20.266 -99.200 -91.000 TYR 125 0.840 5.333 51.965 -12.892 -99.200 -91.000 PHE 151 1.000 3.046 43.902 0.145 -99.200 -91.000 TRP 156 1.040 3.538 41.092 -13.907 -99.200 -91.000 TRP6 156 1.020 5.233 42.509 -14.643 -99.200 -91.000 PHE 157 1.000 11.337 41.585 -11.262 -99.200 -91.000 TRP 158 1.040 8.950 35.402 -6.510 -99.200 -91.000 TRP6 158 1.020 11.059 35.951 -5.631 -99.200 -91.000 HIS 169 0.900 6.152 30.197 -8.778 -99.200 -91.000 TRP 176 1.040 15.692 28.024 -14.914 -99.200 -91.000 TRP6 176 1.020 17.735 28.213 -13.794 -99.200 -91.000 PHE 191 1.000 18.268 35.133 -1.871 -99.200 -91.000 HIS 206 0.900 31.036 42.272 -9.039 -99.200 -91.000 PHE 218 1.000 16.907 43.101 4.401 -99.200 -91.000 TYR 219 0.840 16.912 32.680 1.233 -99.200 -91.000 TYR 222 0.840 13.037 38.955 5.781 -99.200 -91.000 TYR 230 0.840 20.069 29.929 6.138 -99.200 -91.000 TYR 237 0.840 29.360 36.680 -3.206 -99.200 -91.000 PHE 242 1.000 19.867 34.251 -15.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baaA1 SER 1 HA -0.03 0.05 0.14 -0.75 4.49 3.90 2baaA1 SER 1 HB2 -0.05 0.02 0.03 -0.04 3.95 3.91 2baaA1 SER 1 HB3 -0.03 0.05 0.01 -0.04 3.93 3.92 2baaA1 VAL 2 H -0.08 0.16 0.06 -0.55 8.24 7.83 2baaA1 VAL 2 HA -0.06 0.15 0.18 -0.75 4.13 3.66 2baaA1 VAL 2 HB -0.13 0.12 0.10 -0.04 2.12 2.17 2baaA1 VAL 2 HG13 -0.28 -0.00 -0.04 -0.04 0.97 0.60 2baaA1 VAL 2 HG23 -0.07 -0.00 0.02 -0.04 0.95 0.85 2baaA1 SER 3 H -0.05 0.09 -0.27 -0.55 8.46 7.69 2baaA1 SER 3 HA 0.12 0.27 0.44 -0.75 4.49 4.56 2baaA1 SER 3 HB2 0.10 -0.03 0.08 -0.04 3.95 4.05 2baaA1 SER 3 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 2baaA1 SER 4 H 0.00 0.68 -0.29 -0.55 8.46 8.30 2baaA1 SER 4 HA 0.01 -0.01 0.57 -0.75 4.49 4.31 2baaA1 SER 4 HB2 -0.00 0.14 0.00 -0.04 3.95 4.05 2baaA1 SER 4 HB3 0.00 -0.11 0.07 -0.04 3.93 3.85 2baaA1 ILE 5 H 0.02 0.47 -0.18 -0.55 8.25 8.02 2baaA1 ILE 5 HA 0.01 0.21 1.03 -0.75 4.18 4.67 2baaA1 ILE 5 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 2baaA1 ILE 5 HG12 0.03 0.25 0.20 -0.04 1.49 1.93 2baaA1 ILE 5 HG13 0.02 -0.10 -0.11 -0.04 1.21 0.98 2baaA1 ILE 5 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2baaA1 ILE 5 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.78 2baaA1 VAL 6 H 0.09 0.44 0.11 -0.55 8.24 8.33 2baaA1 VAL 6 HA 0.06 0.12 0.86 -0.75 4.13 4.41 2baaA1 VAL 6 HB 0.10 0.06 -0.15 -0.04 2.12 2.08 2baaA1 VAL 6 HG13 0.30 0.01 -0.02 -0.04 0.97 1.21 2baaA1 VAL 6 HG23 0.11 0.01 -0.11 -0.04 0.95 0.91 2baaA1 SER 7 H 0.01 0.15 0.08 -0.55 8.46 8.16 2baaA1 SER 7 HA -0.02 0.25 0.73 -0.75 4.49 4.71 2baaA1 SER 7 HB2 -0.11 -0.11 0.11 -0.04 3.95 3.80 2baaA1 SER 7 HB3 -0.04 0.20 0.08 -0.04 3.93 4.13 2baaA1 ARG 8 H -0.49 0.21 0.15 -0.55 8.46 7.79 2baaA1 ARG 8 HA -1.31 0.06 0.36 -0.75 4.34 2.70 2baaA1 ARG 8 HB2 -0.78 0.04 0.14 -0.04 1.90 1.26 2baaA1 ARG 8 HB3 -0.33 -0.00 0.15 -0.04 1.80 1.58 2baaA1 ARG 8 HG2 -0.20 0.04 -0.13 -0.04 1.67 1.35 2baaA1 ARG 8 HG3 -0.31 -0.06 0.05 -0.04 1.67 1.31 2baaA1 ARG 8 HD2 -0.12 0.03 0.00 -0.04 3.22 3.09 2baaA1 ARG 8 HD3 -0.08 0.03 -0.00 -0.04 3.22 3.13 2baaA1 ALA 9 H -0.17 0.09 -0.14 -0.55 8.40 7.62 2baaA1 ALA 9 HA -0.09 0.09 0.24 -0.75 4.34 3.82 2baaA1 ALA 9 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 2baaA1 GLN 10 H -0.07 0.01 -0.28 -0.55 8.47 7.58 2baaA1 GLN 10 HA -0.05 0.07 0.22 -0.75 4.36 3.85 2baaA1 GLN 10 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.23 2baaA1 GLN 10 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 2baaA1 GLN 10 HG2 -0.02 0.13 0.01 -0.04 2.40 2.48 2baaA1 GLN 10 HG3 -0.03 -0.16 0.04 -0.04 2.39 2.20 2baaA1 GLN 10 HE21 -0.00 0.11 0.08 -0.04 6.97 7.12 2baaA1 GLN 10 HE22 -0.01 0.18 0.06 -0.04 7.69 7.89 2baaA1 PHE 11 H 0.03 0.50 -0.23 -0.55 8.34 8.08 2baaA1 PHE 11 HA -0.22 0.03 0.22 -0.75 4.62 3.89 2baaA1 PHE 11 HB2 0.01 0.03 -0.04 -0.04 3.15 3.10 2baaA1 PHE 11 HB3 -0.13 0.03 0.10 -0.04 3.06 3.02 2baaA1 PHE 11 HD2 -0.28 0.05 -0.18 -0.04 7.28 6.83 2baaA1 PHE 11 HE2 -0.52 0.04 -0.19 -0.04 7.38 6.67 2baaA1 PHE 11 HZ -0.05 0.00 -0.34 -0.04 7.32 6.90 2baaA1 ASP 12 H 0.03 0.56 -0.07 -0.55 8.40 8.38 2baaA1 ASP 12 HA -0.07 0.07 0.44 -0.75 4.63 4.31 2baaA1 ASP 12 HB2 -0.05 0.06 0.09 -0.04 2.71 2.77 2baaA1 ASP 12 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 2baaA1 ARG 13 H -0.08 0.44 -0.22 -0.55 8.46 8.05 2baaA1 ARG 13 HA -0.10 -0.00 0.35 -0.75 4.34 3.84 2baaA1 ARG 13 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.87 2baaA1 ARG 13 HB3 -0.06 0.08 0.08 -0.04 1.80 1.86 2baaA1 ARG 13 HG2 -0.03 0.03 -0.10 -0.04 1.67 1.53 2baaA1 ARG 13 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 2baaA1 ARG 13 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2baaA1 ARG 13 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2baaA1 MET 14 H -0.16 0.56 -0.07 -0.55 8.47 8.25 2baaA1 MET 14 HA 0.01 0.02 0.49 -0.75 4.52 4.28 2baaA1 MET 14 HB2 -0.51 0.10 0.15 -0.04 2.15 1.85 2baaA1 MET 14 HB3 -0.97 -0.06 -0.01 -0.04 2.03 0.94 2baaA1 MET 14 HG2 -0.18 -0.04 0.02 -0.04 2.63 2.39 2baaA1 MET 14 HG3 -0.19 0.23 0.06 -0.04 2.56 2.62 2baaA1 MET 14 HE3 -0.05 -0.03 -0.02 -0.04 2.10 1.95 2baaA1 LEU 15 H -0.38 0.57 -0.17 -0.55 8.37 7.85 2baaA1 LEU 15 HA -0.16 0.07 0.52 -0.75 4.35 4.03 2baaA1 LEU 15 HB2 -0.69 0.16 0.10 -0.04 1.64 1.17 2baaA1 LEU 15 HB3 -0.33 -0.08 0.15 -0.04 1.64 1.35 2baaA1 LEU 15 HG -0.43 0.03 -0.17 -0.04 1.64 1.03 2baaA1 LEU 15 HD13 -0.50 0.01 -0.24 -0.04 0.93 0.16 2baaA1 LEU 15 HD23 -1.47 -0.02 -0.10 -0.04 0.89 -0.73 2baaA1 LEU 16 H -0.16 0.46 -0.26 -0.55 8.37 7.87 2baaA1 LEU 16 HA -0.25 0.23 0.27 -0.75 4.35 3.85 2baaA1 LEU 16 HB2 -0.21 0.19 0.18 -0.04 1.64 1.76 2baaA1 LEU 16 HB3 -0.64 -0.05 -0.01 -0.04 1.64 0.90 2baaA1 LEU 16 HG -0.17 0.11 0.13 -0.04 1.64 1.67 2baaA1 LEU 16 HD13 -0.25 -0.03 0.01 -0.04 0.93 0.62 2baaA1 LEU 16 HD23 -0.31 -0.03 0.02 -0.04 0.89 0.53 2baaA1 HIS 17 H -0.39 0.40 0.00 -0.55 8.41 7.89 2baaA1 HIS 17 HA -0.37 0.22 1.10 -0.75 4.63 4.83 2baaA1 HIS 17 HB2 -1.78 0.14 0.01 -0.04 3.26 1.59 2baaA1 HIS 17 HB3 -1.72 -0.10 0.13 -0.04 3.20 1.47 2baaA1 HIS 17 HD2 -0.80 0.07 -0.11 -0.04 6.97 6.08 2baaA1 HIS 17 HE1 -0.02 -0.07 -0.06 -0.04 7.75 7.56 2baaA1 ARG 18 H -0.16 0.35 -0.31 -0.55 8.46 7.80 2baaA1 ARG 18 HA 0.00 0.10 0.09 -0.75 4.34 3.77 2baaA1 ARG 18 HB2 0.17 0.23 0.04 -0.04 1.90 2.30 2baaA1 ARG 18 HB3 -0.02 0.03 0.03 -0.04 1.80 1.79 2baaA1 ARG 18 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.57 2baaA1 ARG 18 HG3 0.13 -0.11 -0.38 -0.04 1.67 1.28 2baaA1 ARG 18 HD2 0.22 0.06 0.03 -0.04 3.22 3.50 2baaA1 ARG 18 HD3 0.21 -0.07 0.00 -0.04 3.22 3.33 2baaA1 ASN 19 H -0.05 0.15 -0.37 -0.55 8.53 7.71 2baaA1 ASN 19 HA 0.04 0.12 0.84 -0.75 4.76 5.00 2baaA1 ASN 19 HB2 -0.00 0.06 0.04 -0.04 2.88 2.93 2baaA1 ASN 19 HB3 0.03 -0.02 0.14 -0.04 2.79 2.90 2baaA1 ASN 19 HD21 0.08 0.03 -0.01 -0.04 7.03 7.09 2baaA1 ASN 19 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 2baaA1 ASP 20 H -0.03 0.65 -0.28 -0.55 8.40 8.19 2baaA1 ASP 20 HA 0.05 0.03 0.52 -0.75 4.63 4.48 2baaA1 ASP 20 HB2 0.04 0.16 0.13 -0.04 2.71 3.01 2baaA1 ASP 20 HB3 0.16 -0.17 0.10 -0.04 2.70 2.76 2baaA1 GLY 21 H 0.08 0.08 0.18 -0.55 8.43 8.23 2baaA1 GLY 21 HA2 0.05 0.14 0.33 -0.51 4.01 4.03 2baaA1 GLY 21 HA3 0.06 -0.03 0.34 -0.51 4.01 3.88 2baaA1 ALA 22 H 0.16 -0.01 -0.30 -0.55 8.40 7.70 2baaA1 ALA 22 HA 0.08 0.11 0.49 -0.75 4.34 4.26 2baaA1 ALA 22 HB3 0.18 -0.02 0.06 -0.04 1.41 1.59 2baaA1 CYS 23 H 0.10 0.47 -0.35 -0.55 8.50 8.16 2baaA1 CYS 23 HA -0.05 0.06 0.61 -0.75 4.58 4.45 2baaA1 CYS 23 HB2 0.04 0.19 0.12 -0.04 2.97 3.28 2baaA1 CYS 23 HB3 -0.03 0.06 0.13 -0.04 2.97 3.09 2baaA1 GLN 24 H -0.07 0.17 0.29 -0.55 8.47 8.32 2baaA1 GLN 24 HA 0.04 0.06 0.41 -0.75 4.36 4.12 2baaA1 GLN 24 HB2 0.18 0.01 0.18 -0.04 2.15 2.48 2baaA1 GLN 24 HB3 0.21 0.05 0.29 -0.04 2.02 2.52 2baaA1 GLN 24 HG2 0.02 -0.01 -0.39 -0.04 2.40 1.99 2baaA1 GLN 24 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 2baaA1 GLN 24 HE21 0.04 0.08 0.03 -0.04 6.97 7.08 2baaA1 GLN 24 HE22 0.08 0.03 0.05 -0.04 7.69 7.81 2baaA1 ALA 25 H 0.01 0.49 -0.22 -0.55 8.40 8.12 2baaA1 ALA 25 HA -0.07 0.14 0.53 -0.75 4.34 4.18 2baaA1 ALA 25 HB3 -0.01 -0.03 -0.23 -0.04 1.41 1.09 2baaA1 LYS 26 H 0.03 0.43 -0.58 -0.55 8.42 7.75 2baaA1 LYS 26 HA 0.06 0.07 0.39 -0.75 4.32 4.08 2baaA1 LYS 26 HB2 0.04 0.29 0.06 -0.04 1.87 2.22 2baaA1 LYS 26 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 2baaA1 LYS 26 HG2 0.04 -0.09 -0.23 -0.04 1.46 1.14 2baaA1 LYS 26 HG3 0.04 0.12 -0.02 -0.04 1.46 1.56 2baaA1 LYS 26 HD2 0.04 -0.02 -0.16 -0.04 1.69 1.50 2baaA1 LYS 26 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 2baaA1 LYS 26 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2baaA1 LYS 26 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.89 2baaA1 GLY 27 H 0.08 0.11 0.13 -0.55 8.43 8.21 2baaA1 GLY 27 HA2 0.08 -0.06 0.29 -0.51 4.01 3.80 2baaA1 GLY 27 HA3 0.07 0.07 0.29 -0.51 4.01 3.92 2baaA1 PHE 28 H 0.13 0.77 -0.24 -0.55 8.34 8.45 2baaA1 PHE 28 HA -0.05 0.09 0.72 -0.75 4.62 4.63 2baaA1 PHE 28 HB2 -0.17 0.08 -0.02 -0.04 3.15 2.99 2baaA1 PHE 28 HB3 -0.49 0.06 0.07 -0.04 3.06 2.66 2baaA1 PHE 28 HD2 -0.73 0.04 -0.08 -0.04 7.28 6.47 2baaA1 PHE 28 HE2 -0.09 -0.01 -0.34 -0.04 7.38 6.89 2baaA1 PHE 28 HZ -0.03 -0.00 -0.63 -0.04 7.32 6.61 2baaA1 TYR 29 H 0.17 0.22 -0.06 -0.55 8.29 8.07 2baaA1 TYR 29 HA 0.03 0.03 0.47 -0.75 4.56 4.34 2baaA1 TYR 29 HB2 0.21 0.05 0.12 -0.04 3.06 3.40 2baaA1 TYR 29 HB3 0.36 -0.02 -0.04 -0.04 2.98 3.24 2baaA1 TYR 29 HD2 -0.04 0.06 -0.02 -0.04 7.15 7.10 2baaA1 TYR 29 HE2 0.05 0.03 -0.14 -0.04 6.85 6.74 2baaA1 THR 30 H 0.26 0.17 0.18 -0.55 8.28 8.34 2baaA1 THR 30 HA 0.21 0.27 0.88 -0.75 4.39 5.00 2baaA1 THR 30 HB 0.06 -0.08 0.05 -0.04 4.32 4.30 2baaA1 THR 30 HG23 0.06 0.09 -0.21 -0.04 1.22 1.12 2baaA1 TYR 31 H 0.01 0.25 0.11 -0.55 8.29 8.11 2baaA1 TYR 31 HA -1.40 0.14 0.30 -0.75 4.56 2.83 2baaA1 TYR 31 HB2 -0.53 0.10 0.11 -0.04 3.06 2.70 2baaA1 TYR 31 HB3 -0.24 -0.04 0.14 -0.04 2.98 2.79 2baaA1 TYR 31 HD2 -0.55 0.02 -0.09 -0.04 7.15 6.48 2baaA1 TYR 31 HE2 -0.06 0.10 -0.18 -0.04 6.85 6.67 2baaA1 ASP 32 H -0.02 0.11 -0.17 -0.55 8.40 7.77 2baaA1 ASP 32 HA -0.19 0.08 0.31 -0.75 4.63 4.07 2baaA1 ASP 32 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 2baaA1 ASP 32 HB3 -0.04 0.07 0.05 -0.04 2.70 2.74 2baaA1 ALA 33 H -0.03 0.12 -0.30 -0.55 8.40 7.63 2baaA1 ALA 33 HA -0.01 0.02 0.23 -0.75 4.34 3.82 2baaA1 ALA 33 HB3 0.18 0.03 -0.04 -0.04 1.41 1.54 2baaA1 PHE 34 H -0.26 0.44 -0.20 -0.55 8.34 7.76 2baaA1 PHE 34 HA -1.15 0.03 0.41 -0.75 4.62 3.16 2baaA1 PHE 34 HB2 -0.99 0.00 0.02 -0.04 3.15 2.14 2baaA1 PHE 34 HB3 -0.83 0.14 0.15 -0.04 3.06 2.48 2baaA1 PHE 34 HD2 -0.64 -0.01 -0.07 -0.04 7.28 6.51 2baaA1 PHE 34 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.23 2baaA1 PHE 34 HZ 0.11 0.01 -0.06 -0.04 7.32 7.34 2baaA1 VAL 35 H -0.47 0.58 -0.04 -0.55 8.24 7.77 2baaA1 VAL 35 HA -0.49 -0.01 0.44 -0.75 4.13 3.32 2baaA1 VAL 35 HB -0.41 0.08 0.15 -0.04 2.12 1.90 2baaA1 VAL 35 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.61 2baaA1 VAL 35 HG23 -0.72 -0.01 -0.03 -0.04 0.95 0.15 2baaA1 ALA 36 H -0.20 0.61 -0.08 -0.55 8.40 8.19 2baaA1 ALA 36 HA -0.11 0.01 0.27 -0.75 4.34 3.76 2baaA1 ALA 36 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.38 2baaA1 ALA 37 H -0.15 0.49 -0.23 -0.55 8.40 7.97 2baaA1 ALA 37 HA 0.02 0.01 0.27 -0.75 4.34 3.88 2baaA1 ALA 37 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2baaA1 ALA 38 H -0.37 0.53 -0.09 -0.55 8.40 7.93 2baaA1 ALA 38 HA -0.18 0.01 0.24 -0.75 4.34 3.66 2baaA1 ALA 38 HB3 -0.27 -0.00 0.09 -0.04 1.41 1.18 2baaA1 ALA 39 H -0.11 0.43 -0.20 -0.55 8.40 7.97 2baaA1 ALA 39 HA -0.03 0.11 0.45 -0.75 4.34 4.11 2baaA1 ALA 39 HB3 -0.07 -0.02 0.10 -0.04 1.41 1.38 2baaA1 ALA 40 H -0.04 0.47 -0.34 -0.55 8.40 7.95 2baaA1 ALA 40 HA -0.18 0.05 0.70 -0.75 4.34 4.16 2baaA1 ALA 40 HB3 -0.30 0.00 0.09 -0.04 1.41 1.16 2baaA1 PHE 41 H 0.07 0.54 -0.41 -0.55 8.34 7.99 2baaA1 PHE 41 HA -0.01 0.22 0.94 -0.75 4.62 5.02 2baaA1 PHE 41 HB2 -0.09 -0.03 0.14 -0.04 3.15 3.13 2baaA1 PHE 41 HB3 -0.04 -0.04 0.03 -0.04 3.06 2.97 2baaA1 PHE 41 HD2 -0.05 0.05 -0.09 -0.04 7.28 7.16 2baaA1 PHE 41 HE2 0.12 -0.05 -0.04 -0.04 7.38 7.38 2baaA1 PHE 41 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.34 2baaA1 PRO 42 HA 0.03 0.01 0.55 -0.51 4.44 4.52 2baaA1 PRO 42 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 2baaA1 PRO 42 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2baaA1 PRO 42 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 2baaA1 PRO 42 HG3 -0.01 0.03 0.04 -0.04 2.03 2.04 2baaA1 PRO 42 HD2 -0.05 0.21 0.08 -0.04 3.68 3.87 2baaA1 PRO 42 HD3 -0.06 0.19 -0.18 -0.04 3.65 3.56 2baaA1 GLY 43 H 0.05 0.17 -0.01 -0.55 8.43 8.09 2baaA1 GLY 43 HA2 0.09 -0.02 0.19 -0.51 4.01 3.76 2baaA1 GLY 43 HA3 0.02 0.23 0.71 -0.51 4.01 4.47 2baaA1 PHE 44 H 0.15 0.59 -0.37 -0.55 8.34 8.15 2baaA1 PHE 44 HA -0.02 -0.04 0.17 -0.75 4.62 3.98 2baaA1 PHE 44 HB2 -0.09 0.02 0.04 -0.04 3.15 3.08 2baaA1 PHE 44 HB3 -0.08 0.20 0.20 -0.04 3.06 3.33 2baaA1 PHE 44 HD2 -0.14 -0.01 -0.06 -0.04 7.28 7.03 2baaA1 PHE 44 HE2 -0.75 -0.02 -0.08 -0.04 7.38 6.48 2baaA1 PHE 44 HZ -0.73 -0.02 -0.07 -0.04 7.32 6.46 2baaA1 GLY 45 H -0.22 0.13 0.23 -0.55 8.43 8.03 2baaA1 GLY 45 HA2 -0.28 0.05 0.35 -0.51 4.01 3.63 2baaA1 GLY 45 HA3 -0.45 0.04 0.32 -0.51 4.01 3.41 2baaA1 THR 46 H 0.01 0.37 -0.22 -0.55 8.28 7.90 2baaA1 THR 46 HA -0.01 0.18 0.71 -0.75 4.39 4.52 2baaA1 THR 46 HB -0.02 0.07 -0.44 -0.04 4.32 3.89 2baaA1 THR 46 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.88 2baaA1 THR 47 H 0.07 0.11 0.06 -0.55 8.28 7.96 2baaA1 THR 47 HA 0.06 0.15 0.86 -0.75 4.39 4.71 2baaA1 THR 47 HB 0.14 -0.02 0.02 -0.04 4.32 4.42 2baaA1 THR 47 HG23 0.04 0.01 -0.13 -0.04 1.22 1.09 2baaA1 GLY 48 H 0.03 0.11 0.13 -0.55 8.43 8.16 2baaA1 GLY 48 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2baaA1 GLY 48 HA3 0.03 0.15 0.73 -0.51 4.01 4.40 2baaA1 SER 49 H 0.02 0.13 0.16 -0.55 8.46 8.22 2baaA1 SER 49 HA 0.01 0.14 0.41 -0.75 4.49 4.30 2baaA1 SER 49 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2baaA1 SER 49 HB3 0.02 0.10 0.16 -0.04 3.93 4.17 2baaA1 ALA 50 H 0.01 0.16 0.16 -0.55 8.40 8.19 2baaA1 ALA 50 HA 0.01 0.17 0.35 -0.75 4.34 4.12 2baaA1 ALA 50 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2baaA1 ASP 51 H 0.01 0.03 -0.15 -0.55 8.40 7.75 2baaA1 ASP 51 HA 0.01 0.15 0.42 -0.75 4.63 4.46 2baaA1 ASP 51 HB2 0.02 -0.08 0.09 -0.04 2.71 2.69 2baaA1 ASP 51 HB3 0.03 0.06 -0.06 -0.04 2.70 2.69 2baaA1 ALA 52 H 0.03 0.04 -0.31 -0.55 8.40 7.61 2baaA1 ALA 52 HA 0.08 0.06 0.36 -0.75 4.34 4.08 2baaA1 ALA 52 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 2baaA1 GLN 53 H 0.03 0.58 -0.24 -0.55 8.47 8.29 2baaA1 GLN 53 HA 0.01 -0.06 0.29 -0.75 4.36 3.84 2baaA1 GLN 53 HB2 0.01 0.09 0.08 -0.04 2.15 2.28 2baaA1 GLN 53 HB3 -0.02 0.10 -0.10 -0.04 2.02 1.97 2baaA1 GLN 53 HG2 0.01 -0.23 -0.44 -0.04 2.40 1.69 2baaA1 GLN 53 HG3 0.02 0.20 -0.45 -0.04 2.39 2.11 2baaA1 GLN 53 HE21 0.01 -0.08 -0.17 -0.04 6.97 6.69 2baaA1 GLN 53 HE22 0.01 0.32 -0.53 -0.04 7.69 7.45 2baaA1 LYS 54 H 0.02 0.52 -0.22 -0.55 8.42 8.19 2baaA1 LYS 54 HA 0.02 0.02 0.34 -0.75 4.32 3.95 2baaA1 LYS 54 HB2 0.03 0.06 0.13 -0.04 1.87 2.04 2baaA1 LYS 54 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 2baaA1 LYS 54 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2baaA1 LYS 54 HG3 0.01 0.13 0.04 -0.04 1.46 1.59 2baaA1 LYS 54 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 2baaA1 LYS 54 HD3 0.01 0.06 0.07 -0.04 1.68 1.77 2baaA1 LYS 54 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2baaA1 LYS 54 HE3 0.00 -0.14 -0.09 -0.04 2.99 2.72 2baaA1 ARG 55 H 0.08 0.62 -0.07 -0.55 8.46 8.54 2baaA1 ARG 55 HA 0.17 -0.02 0.31 -0.75 4.34 4.05 2baaA1 ARG 55 HB2 0.14 0.07 0.17 -0.04 1.90 2.25 2baaA1 ARG 55 HB3 0.27 -0.07 0.01 -0.04 1.80 1.97 2baaA1 ARG 55 HG2 0.15 -0.04 -0.01 -0.04 1.67 1.73 2baaA1 ARG 55 HG3 0.09 0.05 -0.01 -0.04 1.67 1.77 2baaA1 ARG 55 HD2 0.29 -0.03 -0.06 -0.04 3.22 3.37 2baaA1 ARG 55 HD3 0.18 0.05 -0.29 -0.04 3.22 3.12 2baaA1 GLU 56 H 0.11 0.60 -0.35 -0.55 8.60 8.41 2baaA1 GLU 56 HA 0.34 -0.03 0.36 -0.75 4.29 4.21 2baaA1 GLU 56 HB2 0.16 0.07 0.04 -0.04 2.09 2.32 2baaA1 GLU 56 HB3 -0.02 0.20 0.20 -0.04 1.99 2.32 2baaA1 GLU 56 HG2 -0.44 -0.01 -0.17 -0.04 2.34 1.68 2baaA1 GLU 56 HG3 0.31 -0.07 -0.04 -0.04 2.34 2.51 2baaA1 VAL 57 H -0.01 0.48 -0.02 -0.55 8.24 8.14 2baaA1 VAL 57 HA 0.04 -0.00 0.34 -0.75 4.13 3.76 2baaA1 VAL 57 HB 0.18 -0.05 0.04 -0.04 2.12 2.25 2baaA1 VAL 57 HG13 -0.07 0.03 0.08 -0.04 0.97 0.97 2baaA1 VAL 57 HG23 0.09 -0.00 -0.15 -0.04 0.95 0.85 2baaA1 ALA 58 H 0.12 0.59 -0.19 -0.55 8.40 8.37 2baaA1 ALA 58 HA 0.17 -0.00 0.32 -0.75 4.34 4.07 2baaA1 ALA 58 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 2baaA1 ALA 59 H 0.34 0.72 -0.14 -0.55 8.40 8.77 2baaA1 ALA 59 HA 0.45 -0.03 0.38 -0.75 4.34 4.39 2baaA1 ALA 59 HB3 0.59 0.01 0.09 -0.04 1.41 2.05 2baaA1 PHE 60 H -0.00 0.71 -0.05 -0.55 8.34 8.44 2baaA1 PHE 60 HA -1.24 -0.01 0.40 -0.75 4.62 3.02 2baaA1 PHE 60 HB2 -1.16 -0.00 0.07 -0.04 3.15 2.02 2baaA1 PHE 60 HB3 -0.15 0.11 0.16 -0.04 3.06 3.13 2baaA1 PHE 60 HD2 -0.37 0.02 -0.11 -0.04 7.28 6.78 2baaA1 PHE 60 HE2 0.21 0.02 -0.27 -0.04 7.38 7.30 2baaA1 PHE 60 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.36 2baaA1 LEU 61 H 0.18 0.70 -0.14 -0.55 8.37 8.56 2baaA1 LEU 61 HA -0.05 -0.02 0.33 -0.75 4.35 3.86 2baaA1 LEU 61 HB2 0.04 0.27 0.13 -0.04 1.64 2.04 2baaA1 LEU 61 HB3 -0.18 -0.01 -0.10 -0.04 1.64 1.30 2baaA1 LEU 61 HG -0.57 -0.03 -0.06 -0.04 1.64 0.94 2baaA1 LEU 61 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.68 2baaA1 LEU 61 HD23 -0.20 0.02 -0.10 -0.04 0.89 0.57 2baaA1 ALA 62 H 0.28 0.62 -0.22 -0.55 8.40 8.54 2baaA1 ALA 62 HA 0.03 -0.01 0.38 -0.75 4.34 3.98 2baaA1 ALA 62 HB3 0.26 0.05 0.09 -0.04 1.41 1.76 2baaA1 GLN 63 H 0.16 0.62 -0.09 -0.55 8.47 8.61 2baaA1 GLN 63 HA 0.14 -0.03 0.34 -0.75 4.36 4.06 2baaA1 GLN 63 HB2 0.20 0.12 0.18 -0.04 2.15 2.61 2baaA1 GLN 63 HB3 0.16 -0.01 0.03 -0.04 2.02 2.16 2baaA1 GLN 63 HG2 0.41 0.04 0.08 -0.04 2.40 2.88 2baaA1 GLN 63 HG3 0.41 -0.02 -0.03 -0.04 2.39 2.71 2baaA1 GLN 63 HE21 -0.54 -0.09 -0.05 -0.04 6.97 6.25 2baaA1 GLN 63 HE22 -1.03 0.03 -0.04 -0.04 7.69 6.60 2baaA1 THR 64 H -0.21 0.53 -0.09 -0.55 8.28 7.97 2baaA1 THR 64 HA -0.20 0.14 0.38 -0.75 4.39 3.96 2baaA1 THR 64 HB -0.42 -0.06 -0.00 -0.04 4.32 3.80 2baaA1 THR 64 HG23 -0.49 -0.01 -0.13 -0.04 1.22 0.55 2baaA1 SER 65 H -0.12 0.52 -0.33 -0.55 8.46 7.99 2baaA1 SER 65 HA -0.23 -0.16 0.47 -0.75 4.49 3.82 2baaA1 SER 65 HB2 -0.74 0.16 0.22 -0.04 3.95 3.54 2baaA1 SER 65 HB3 -1.52 -0.14 0.02 -0.04 3.93 2.24 2baaA1 HIS 66 H -0.05 0.57 -0.13 -0.55 8.41 8.26 2baaA1 HIS 66 HA 0.30 -0.04 0.40 -0.75 4.63 4.53 2baaA1 HIS 66 HB2 0.28 -0.06 0.05 -0.04 3.26 3.49 2baaA1 HIS 66 HB3 0.08 0.20 0.18 -0.04 3.20 3.62 2baaA1 HIS 66 HD2 0.05 0.10 -0.16 -0.04 6.97 6.91 2baaA1 HIS 66 HE1 0.12 -0.13 0.02 -0.04 7.75 7.72 2baaA1 GLU 67 H -0.03 0.39 -0.19 -0.55 8.60 8.22 2baaA1 GLU 67 HA -0.11 -0.02 0.35 -0.75 4.29 3.75 2baaA1 GLU 67 HB2 -0.13 0.27 0.12 -0.04 2.09 2.31 2baaA1 GLU 67 HB3 -0.09 -0.06 -0.07 -0.04 1.99 1.74 2baaA1 GLU 67 HG2 0.03 0.21 0.08 -0.04 2.34 2.62 2baaA1 GLU 67 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.19 2baaA1 THR 68 H -0.10 0.31 -0.49 -0.55 8.28 7.46 2baaA1 THR 68 HA 0.15 0.21 0.87 -0.75 4.39 4.86 2baaA1 THR 68 HB 0.04 -0.18 0.18 -0.04 4.32 4.32 2baaA1 THR 68 HG23 -0.16 0.01 -0.27 -0.04 1.22 0.76 2baaA1 THR 69 H 0.10 0.35 -0.10 -0.55 8.28 8.08 2baaA1 THR 69 HA 0.27 0.09 0.55 -0.75 4.39 4.54 2baaA1 THR 69 HB 0.44 0.15 0.06 -0.04 4.32 4.93 2baaA1 THR 69 HG23 0.18 0.06 0.04 -0.04 1.22 1.45 2baaA1 GLY 70 H 0.36 0.60 0.30 -0.55 8.43 9.15 2baaA1 GLY 70 HA2 0.39 0.20 0.85 -0.51 4.01 4.95 2baaA1 GLY 70 HA3 0.22 -0.01 0.35 -0.51 4.01 4.06 2baaA1 GLY 71 H 0.25 0.05 -0.04 -0.55 8.43 8.14 2baaA1 GLY 71 HA2 -0.73 0.07 0.38 -0.51 4.01 3.22 2baaA1 GLY 71 HA3 -0.18 0.02 0.35 -0.51 4.01 3.69 2baaA1 TRP 72 H -0.82 0.27 0.21 -0.55 7.97 7.09 2baaA1 TRP 72 HA -0.14 0.19 0.53 -0.75 4.62 4.45 2baaA1 TRP 72 HB2 -0.14 -0.10 0.08 -0.04 3.23 3.03 2baaA1 TRP 72 HB3 -0.16 0.19 0.01 -0.04 3.23 3.23 2baaA1 TRP 72 HD1 -0.15 -0.14 -0.18 -0.04 7.22 6.71 2baaA1 TRP 72 HE1 -0.18 0.09 -0.25 -0.04 10.20 9.83 2baaA1 TRP 72 HE3 -0.41 0.19 -0.31 -0.04 7.59 7.03 2baaA1 TRP 72 HZ2 -0.29 0.01 -0.01 -0.04 7.44 7.11 2baaA1 TRP 72 HZ3 -0.93 0.17 0.00 -0.04 7.13 6.33 2baaA1 TRP 72 HH2 -0.74 0.00 -0.01 -0.04 7.19 6.41 2baaA1 ALA 73 H 0.07 0.20 0.11 -0.55 8.40 8.23 2baaA1 ALA 73 HA -0.15 0.04 0.28 -0.75 4.34 3.75 2baaA1 ALA 73 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2baaA1 THR 74 H 0.06 0.06 -0.23 -0.55 8.28 7.62 2baaA1 THR 74 HA -0.14 0.21 0.83 -0.75 4.39 4.54 2baaA1 THR 74 HB 0.02 0.03 0.15 -0.04 4.32 4.48 2baaA1 THR 74 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 2baaA1 ALA 75 H -0.94 0.47 -0.30 -0.55 8.40 7.09 2baaA1 ALA 75 HA -1.41 0.09 0.41 -0.75 4.34 2.67 2baaA1 ALA 75 HB3 -2.11 -0.02 -0.05 -0.04 1.41 -0.82 2baaA1 PRO 76 HA -0.00 0.01 0.40 -0.51 4.44 4.33 2baaA1 PRO 76 HB2 0.11 0.05 -0.01 -0.04 2.28 2.40 2baaA1 PRO 76 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 2baaA1 PRO 76 HG2 0.14 0.04 0.08 -0.04 2.03 2.25 2baaA1 PRO 76 HG3 0.07 0.04 0.10 -0.04 2.03 2.21 2baaA1 PRO 76 HD2 -0.01 0.13 0.13 -0.04 3.68 3.88 2baaA1 PRO 76 HD3 -0.33 0.10 0.22 -0.04 3.65 3.60 2baaA1 ASP 77 H 0.03 0.10 0.19 -0.55 8.40 8.18 2baaA1 ASP 77 HA 0.05 -0.02 0.32 -0.75 4.63 4.22 2baaA1 ASP 77 HB2 0.23 0.26 0.27 -0.04 2.71 3.43 2baaA1 ASP 77 HB3 0.08 -0.01 0.22 -0.04 2.70 2.95 2baaA1 GLY 78 H -0.08 0.46 -0.35 -0.55 8.43 7.93 2baaA1 GLY 78 HA2 -0.21 0.09 0.34 -0.51 4.01 3.72 2baaA1 GLY 78 HA3 -0.12 0.06 0.40 -0.51 4.01 3.85 2baaA1 ALA 79 H -0.52 0.19 0.11 -0.55 8.40 7.63 2baaA1 ALA 79 HA -0.39 0.04 0.22 -0.75 4.34 3.46 2baaA1 ALA 79 HB3 -0.67 0.03 -0.02 -0.04 1.41 0.70 2baaA1 PHE 80 H -0.46 0.13 -0.51 -0.55 8.34 6.95 2baaA1 PHE 80 HA -1.11 0.13 0.52 -0.75 4.62 3.41 2baaA1 PHE 80 HB2 -0.19 0.07 0.00 -0.04 3.15 2.99 2baaA1 PHE 80 HB3 -0.43 0.03 -0.01 -0.04 3.06 2.61 2baaA1 PHE 80 HD2 -0.77 0.09 -0.10 -0.04 7.28 6.46 2baaA1 PHE 80 HE2 -0.17 0.00 0.00 -0.04 7.38 7.18 2baaA1 PHE 80 HZ -0.10 -0.00 -0.05 -0.04 7.32 7.12 2baaA1 ALA 81 H 0.19 0.39 -0.40 -0.55 8.40 8.04 2baaA1 ALA 81 HA 0.20 0.32 0.96 -0.75 4.34 5.07 2baaA1 ALA 81 HB3 0.09 0.04 0.06 -0.04 1.41 1.55 2baaA1 TRP 82 H 0.47 0.22 -0.23 -0.55 7.97 7.88 2baaA1 TRP 82 HA 0.15 0.19 0.61 -0.75 4.62 4.82 2baaA1 TRP 82 HB2 -0.01 0.06 0.05 -0.04 3.23 3.29 2baaA1 TRP 82 HB3 0.07 -0.15 -0.03 -0.04 3.23 3.08 2baaA1 TRP 82 HD1 -0.18 0.14 -0.23 -0.04 7.22 6.91 2baaA1 TRP 82 HE1 -0.40 0.45 -0.12 -0.04 10.20 10.09 2baaA1 TRP 82 HE3 0.07 -0.05 -0.13 -0.04 7.59 7.44 2baaA1 TRP 82 HZ2 -0.60 -0.01 0.01 -0.04 7.44 6.79 2baaA1 TRP 82 HZ3 0.12 -0.02 -0.07 -0.04 7.13 7.12 2baaA1 TRP 82 HH2 0.02 -0.08 -0.00 -0.04 7.19 7.09 2baaA1 GLY 83 H 0.40 0.17 -0.30 -0.55 8.43 8.15 2baaA1 GLY 83 HA2 0.18 0.13 0.43 -0.51 4.01 4.25 2baaA1 GLY 83 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2baaA1 TYR 84 H -0.06 0.19 0.02 -0.55 8.29 7.89 2baaA1 TYR 84 HA -0.06 0.08 0.27 -0.75 4.56 4.10 2baaA1 TYR 84 HB2 -0.14 0.10 -0.46 -0.04 3.06 2.52 2baaA1 TYR 84 HB3 -0.10 -0.03 0.11 -0.04 2.98 2.92 2baaA1 TYR 84 HD2 -1.03 -0.07 -0.13 -0.04 7.15 5.88 2baaA1 TYR 84 HE2 -0.43 0.02 -0.08 -0.04 6.85 6.32 2baaA1 CYS 85 H 0.07 0.49 -0.10 -0.55 8.50 8.41 2baaA1 CYS 85 HA 0.00 0.12 0.56 -0.75 4.58 4.51 2baaA1 CYS 85 HB2 0.11 0.08 -0.06 -0.04 2.97 3.07 2baaA1 CYS 85 HB3 -0.35 0.13 0.01 -0.04 2.97 2.72 2baaA1 PHE 86 H 0.16 0.25 -0.08 -0.55 8.34 8.11 2baaA1 PHE 86 HA 0.07 0.07 0.92 -0.75 4.62 4.93 2baaA1 PHE 86 HB2 0.03 0.07 -0.07 -0.04 3.15 3.14 2baaA1 PHE 86 HB3 0.02 -0.03 -0.01 -0.04 3.06 2.99 2baaA1 PHE 86 HD2 0.04 -0.00 -0.15 -0.04 7.28 7.13 2baaA1 PHE 86 HE2 0.07 0.18 -0.06 -0.04 7.38 7.52 2baaA1 PHE 86 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.34 2baaA1 LYS 87 H 0.13 0.09 0.14 -0.55 8.42 8.23 2baaA1 LYS 87 HA 0.20 0.25 0.87 -0.75 4.32 4.89 2baaA1 LYS 87 HB2 -0.24 -0.03 0.17 -0.04 1.87 1.73 2baaA1 LYS 87 HB3 -0.28 0.02 -0.06 -0.04 1.79 1.43 2baaA1 LYS 87 HG2 -0.16 -0.03 -0.02 -0.04 1.46 1.21 2baaA1 LYS 87 HG3 -0.23 -0.03 -0.14 -0.04 1.46 1.02 2baaA1 LYS 87 HD2 -1.47 0.06 0.04 -0.04 1.69 0.28 2baaA1 LYS 87 HD3 -0.79 -0.03 -0.02 -0.04 1.68 0.79 2baaA1 LYS 87 HE2 -0.26 0.01 -0.01 -0.04 2.99 2.69 2baaA1 LYS 87 HE3 -0.30 -0.06 0.02 -0.04 2.99 2.60 2baaA1 GLN 88 H 0.07 0.13 0.14 -0.55 8.47 8.26 2baaA1 GLN 88 HA 0.05 0.24 0.60 -0.75 4.36 4.50 2baaA1 GLN 88 HB2 0.18 0.06 0.13 -0.04 2.15 2.47 2baaA1 GLN 88 HB3 0.05 0.08 -0.22 -0.04 2.02 1.89 2baaA1 GLN 88 HG2 -0.02 -0.07 -0.01 -0.04 2.40 2.26 2baaA1 GLN 88 HG3 -0.07 -0.08 -0.12 -0.04 2.39 2.08 2baaA1 GLN 88 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 2baaA1 GLN 88 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 2baaA1 GLU 89 H 0.02 0.80 0.17 -0.55 8.60 9.04 2baaA1 GLU 89 HA -0.13 0.09 0.36 -0.75 4.29 3.85 2baaA1 GLU 89 HB2 -0.02 0.10 0.22 -0.04 2.09 2.34 2baaA1 GLU 89 HB3 -0.21 -0.04 0.05 -0.04 1.99 1.75 2baaA1 GLU 89 HG2 -0.09 -0.07 -0.10 -0.04 2.34 2.04 2baaA1 GLU 89 HG3 -0.08 0.10 0.06 -0.04 2.34 2.38 2baaA1 ARG 90 H -0.36 0.09 -0.19 -0.55 8.46 7.45 2baaA1 ARG 90 HA -0.23 0.01 0.38 -0.75 4.34 3.75 2baaA1 ARG 90 HB2 -0.11 0.06 -0.18 -0.04 1.90 1.63 2baaA1 ARG 90 HB3 -0.15 0.13 0.05 -0.04 1.80 1.79 2baaA1 ARG 90 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.47 2baaA1 ARG 90 HG3 -0.10 -0.04 0.02 -0.04 1.67 1.52 2baaA1 ARG 90 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2baaA1 ARG 90 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2baaA1 GLY 91 H -0.13 0.39 0.29 -0.55 8.43 8.43 2baaA1 GLY 91 HA2 -0.08 0.03 0.21 -0.51 4.01 3.66 2baaA1 GLY 91 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.77 2baaA1 ALA 92 H -0.14 0.07 -0.85 -0.55 8.40 6.92 2baaA1 ALA 92 HA 0.01 -0.01 0.19 -0.75 4.34 3.77 2baaA1 ALA 92 HB3 0.07 -0.01 -0.09 -0.04 1.41 1.33 2baaA1 SER 93 H -0.00 -0.02 0.20 -0.55 8.46 8.09 2baaA1 SER 93 HA -0.01 0.25 0.75 -0.75 4.49 4.72 2baaA1 SER 93 HB2 -0.02 0.00 0.05 -0.04 3.95 3.95 2baaA1 SER 93 HB3 -0.02 0.07 0.09 -0.04 3.93 4.03 2baaA1 SER 94 H -0.06 -0.02 0.13 -0.55 8.46 7.96 2baaA1 SER 94 HA -0.04 0.07 0.41 -0.75 4.49 4.19 2baaA1 SER 94 HB2 -0.21 0.07 0.15 -0.04 3.95 3.92 2baaA1 SER 94 HB3 -0.52 0.04 0.02 -0.04 3.93 3.42 2baaA1 ASP 95 H 0.01 0.11 0.19 -0.55 8.40 8.16 2baaA1 ASP 95 HA 0.13 0.25 0.82 -0.75 4.63 5.07 2baaA1 ASP 95 HB2 0.02 0.22 0.21 -0.04 2.71 3.12 2baaA1 ASP 95 HB3 0.04 0.08 0.07 -0.04 2.70 2.84 2baaA1 TYR 96 H -0.08 0.04 -0.12 -0.55 8.29 7.58 2baaA1 TYR 96 HA 0.09 0.06 0.24 -0.75 4.56 4.20 2baaA1 TYR 96 HB2 -0.02 -0.03 -0.42 -0.04 3.06 2.55 2baaA1 TYR 96 HB3 -0.23 -0.09 0.23 -0.04 2.98 2.85 2baaA1 TYR 96 HD2 -0.52 0.03 -0.28 -0.04 7.15 6.34 2baaA1 TYR 96 HE2 -0.02 0.05 -0.07 -0.04 6.85 6.77 2baaA1 CYS 97 H 0.15 0.04 -0.27 -0.55 8.50 7.87 2baaA1 CYS 97 HA 0.17 0.08 0.92 -0.75 4.58 4.99 2baaA1 CYS 97 HB2 0.26 0.13 -0.01 -0.04 2.97 3.31 2baaA1 CYS 97 HB3 0.13 -0.05 0.06 -0.04 2.97 3.07 2baaA1 THR 98 H 0.17 0.26 0.09 -0.55 8.28 8.25 2baaA1 THR 98 HA 0.12 0.17 0.75 -0.75 4.39 4.67 2baaA1 THR 98 HB 0.30 -0.08 0.15 -0.04 4.32 4.64 2baaA1 THR 98 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 2baaA1 PRO 99 HA 0.07 -0.04 0.44 -0.51 4.44 4.40 2baaA1 PRO 99 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 2baaA1 PRO 99 HB3 0.04 0.04 0.04 -0.04 2.02 2.11 2baaA1 PRO 99 HG2 0.04 0.05 0.05 -0.04 2.03 2.14 2baaA1 PRO 99 HG3 0.06 0.04 0.02 -0.04 2.03 2.10 2baaA1 PRO 99 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 2baaA1 PRO 99 HD3 0.08 0.25 0.04 -0.04 3.65 3.97 2baaA1 SER 100 H 0.06 0.22 0.18 -0.55 8.46 8.37 2baaA1 SER 100 HA 0.04 0.15 0.92 -0.75 4.49 4.84 2baaA1 SER 100 HB2 0.14 0.20 -0.22 -0.04 3.95 4.03 2baaA1 SER 100 HB3 0.15 0.17 -0.18 -0.04 3.93 4.03 2baaA1 ALA 101 H -0.02 0.19 0.14 -0.55 8.40 8.17 2baaA1 ALA 101 HA -0.03 0.18 0.66 -0.75 4.34 4.40 2baaA1 ALA 101 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2baaA1 GLN 102 H -0.11 -0.04 -0.10 -0.55 8.47 7.67 2baaA1 GLN 102 HA -0.41 0.17 0.58 -0.75 4.36 3.95 2baaA1 GLN 102 HB2 -0.31 -0.06 0.10 -0.04 2.15 1.84 2baaA1 GLN 102 HB3 -0.96 0.07 0.02 -0.04 2.02 1.12 2baaA1 GLN 102 HG2 -0.17 0.04 0.01 -0.04 2.40 2.25 2baaA1 GLN 102 HG3 -0.27 0.06 -0.00 -0.04 2.39 2.13 2baaA1 GLN 102 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.82 2baaA1 GLN 102 HE22 -0.10 0.05 -0.03 -0.04 7.69 7.56 2baaA1 TRP 103 H 0.03 -0.07 -0.33 -0.55 7.97 7.06 2baaA1 TRP 103 HA -0.00 0.24 0.77 -0.75 4.62 4.88 2baaA1 TRP 103 HB2 0.04 -0.09 -0.03 -0.04 3.23 3.11 2baaA1 TRP 103 HB3 -0.01 0.07 -0.05 -0.04 3.23 3.20 2baaA1 TRP 103 HD1 0.10 -0.05 -0.03 -0.04 7.22 7.19 2baaA1 TRP 103 HE1 0.08 0.04 -0.01 -0.04 10.20 10.26 2baaA1 TRP 103 HE3 -0.00 0.02 -0.03 -0.04 7.59 7.54 2baaA1 TRP 103 HZ2 0.06 0.01 -0.03 -0.04 7.44 7.45 2baaA1 TRP 103 HZ3 -0.01 0.02 -0.16 -0.04 7.13 6.94 2baaA1 TRP 103 HH2 0.02 0.02 -0.08 -0.04 7.19 7.11 2baaA1 PRO 104 HA 0.07 -0.08 0.38 -0.51 4.44 4.30 2baaA1 PRO 104 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2baaA1 PRO 104 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2baaA1 PRO 104 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2baaA1 PRO 104 HG3 0.00 0.10 -0.16 -0.04 2.03 1.93 2baaA1 PRO 104 HD2 0.09 0.06 0.01 -0.04 3.68 3.80 2baaA1 PRO 104 HD3 0.02 0.29 -0.54 -0.04 3.65 3.38 2baaA1 CYS 105 H 0.07 -0.02 0.17 -0.55 8.50 8.17 2baaA1 CYS 105 HA 0.06 0.07 0.53 -0.75 4.58 4.48 2baaA1 CYS 105 HB2 0.10 -0.04 0.03 -0.04 2.97 3.02 2baaA1 CYS 105 HB3 0.23 0.12 0.02 -0.04 2.97 3.30 2baaA1 ALA 106 H 0.28 0.18 0.14 -0.55 8.40 8.46 2baaA1 ALA 106 HA 0.07 0.15 0.75 -0.75 4.34 4.55 2baaA1 ALA 106 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 2baaA1 PRO 107 HA 0.03 -0.06 0.38 -0.51 4.44 4.29 2baaA1 PRO 107 HB2 0.01 0.02 0.10 -0.04 2.28 2.38 2baaA1 PRO 107 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2baaA1 PRO 107 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2baaA1 PRO 107 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2baaA1 PRO 107 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 2baaA1 PRO 107 HD3 0.04 0.19 0.25 -0.04 3.65 4.09 2baaA1 GLY 108 H 0.01 0.11 0.19 -0.55 8.43 8.20 2baaA1 GLY 108 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 2baaA1 GLY 108 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 2baaA1 LYS 109 H -0.04 0.47 -0.38 -0.55 8.42 7.91 2baaA1 LYS 109 HA -0.19 0.07 0.61 -0.75 4.32 4.05 2baaA1 LYS 109 HB2 -0.14 0.03 0.09 -0.04 1.87 1.81 2baaA1 LYS 109 HB3 -0.48 -0.02 0.03 -0.04 1.79 1.28 2baaA1 LYS 109 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 2baaA1 LYS 109 HG3 -0.09 0.14 -0.02 -0.04 1.46 1.45 2baaA1 LYS 109 HD2 -0.14 -0.06 -0.02 -0.04 1.69 1.43 2baaA1 LYS 109 HD3 -0.07 -0.01 -0.28 -0.04 1.68 1.28 2baaA1 LYS 109 HE2 -0.07 -0.06 0.07 -0.04 2.99 2.89 2baaA1 LYS 109 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.81 2baaA1 ARG 110 H -0.42 0.18 0.22 -0.55 8.46 7.88 2baaA1 ARG 110 HA -0.23 0.21 0.95 -0.75 4.34 4.52 2baaA1 ARG 110 HB2 -0.17 -0.03 0.12 -0.04 1.90 1.77 2baaA1 ARG 110 HB3 0.07 0.03 0.07 -0.04 1.80 1.92 2baaA1 ARG 110 HG2 -0.02 -0.01 -0.13 -0.04 1.67 1.47 2baaA1 ARG 110 HG3 -0.07 0.07 -0.23 -0.04 1.67 1.41 2baaA1 ARG 110 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2baaA1 ARG 110 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.25 2baaA1 TYR 111 H -0.08 0.66 -0.01 -0.55 8.29 8.31 2baaA1 TYR 111 HA -0.76 0.21 0.72 -0.75 4.56 3.98 2baaA1 TYR 111 HB2 -0.13 0.03 0.14 -0.04 3.06 3.06 2baaA1 TYR 111 HB3 -0.42 -0.02 -0.12 -0.04 2.98 2.37 2baaA1 TYR 111 HD2 -0.65 0.06 -0.16 -0.04 7.15 6.35 2baaA1 TYR 111 HE2 -0.14 0.07 0.00 -0.04 6.85 6.74 2baaA1 TYR 112 H -0.74 0.13 -0.40 -0.55 8.29 6.74 2baaA1 TYR 112 HA -1.08 0.05 0.56 -0.75 4.56 3.33 2baaA1 TYR 112 HB2 -0.20 -0.10 0.07 -0.04 3.06 2.79 2baaA1 TYR 112 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.94 2baaA1 TYR 112 HD2 -0.07 0.16 -0.27 -0.04 7.15 6.93 2baaA1 TYR 112 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 2baaA1 GLY 113 H -0.19 -0.00 0.08 -0.55 8.43 7.77 2baaA1 GLY 113 HA2 -0.06 0.40 -0.01 -0.51 4.01 3.83 2baaA1 GLY 113 HA3 -0.06 -0.00 0.23 -0.51 4.01 3.67 2baaA1 ARG 114 H 0.01 0.37 0.14 -0.55 8.46 8.44 2baaA1 ARG 114 HA 0.07 0.22 0.80 -0.75 4.34 4.68 2baaA1 ARG 114 HB2 0.13 0.05 0.00 -0.04 1.90 2.04 2baaA1 ARG 114 HB3 0.07 -0.02 -0.15 -0.04 1.80 1.66 2baaA1 ARG 114 HG2 0.11 0.01 0.06 -0.04 1.67 1.81 2baaA1 ARG 114 HG3 0.04 0.07 -0.44 -0.04 1.67 1.30 2baaA1 ARG 114 HD2 0.02 -0.08 -0.12 -0.04 3.22 3.00 2baaA1 ARG 114 HD3 -0.04 -0.06 -0.10 -0.04 3.22 2.99 2baaA1 GLY 115 H 0.07 0.65 0.25 -0.55 8.43 8.86 2baaA1 GLY 115 HA2 0.21 0.07 0.41 -0.51 4.01 4.19 2baaA1 GLY 115 HA3 0.08 0.06 0.37 -0.51 4.01 4.00 2baaA1 PRO 116 HA -0.43 0.14 0.24 -0.51 4.44 3.88 2baaA1 PRO 116 HB2 -0.05 0.00 0.02 -0.04 2.28 2.21 2baaA1 PRO 116 HB3 -0.37 0.02 0.03 -0.04 2.02 1.66 2baaA1 PRO 116 HG2 -0.29 0.01 -0.08 -0.04 2.03 1.63 2baaA1 PRO 116 HG3 -0.46 0.04 -0.00 -0.04 2.03 1.57 2baaA1 PRO 116 HD2 0.01 0.24 0.12 -0.04 3.68 4.02 2baaA1 PRO 116 HD3 0.10 0.08 0.17 -0.04 3.65 3.95 2baaA1 ILE 117 H -0.06 0.09 -0.17 -0.55 8.25 7.56 2baaA1 ILE 117 HA -0.17 0.21 0.78 -0.75 4.18 4.25 2baaA1 ILE 117 HB -0.04 -0.08 0.01 -0.04 1.89 1.75 2baaA1 ILE 117 HG12 -0.85 0.01 0.01 -0.04 1.49 0.61 2baaA1 ILE 117 HG13 -0.43 0.05 0.11 -0.04 1.21 0.90 2baaA1 ILE 117 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.69 2baaA1 ILE 117 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 2baaA1 GLN 118 H -0.08 0.39 -0.55 -0.55 8.47 7.68 2baaA1 GLN 118 HA -0.04 -0.01 0.02 -0.75 4.36 3.58 2baaA1 GLN 118 HB2 -0.08 0.13 -0.26 -0.04 2.15 1.90 2baaA1 GLN 118 HB3 -0.07 -0.16 0.08 -0.04 2.02 1.84 2baaA1 GLN 118 HG2 -0.06 0.13 -0.34 -0.04 2.40 2.08 2baaA1 GLN 118 HG3 -0.06 0.12 -0.13 -0.04 2.39 2.28 2baaA1 GLN 118 HE21 0.04 -0.19 -0.86 -0.04 6.97 5.91 2baaA1 GLN 118 HE22 0.02 0.42 -0.40 -0.04 7.69 7.69 2baaA1 LEU 119 H -0.09 0.26 -0.09 -0.55 8.37 7.89 2baaA1 LEU 119 HA -0.11 0.06 0.35 -0.75 4.35 3.90 2baaA1 LEU 119 HB2 -0.16 -0.03 0.01 -0.04 1.64 1.42 2baaA1 LEU 119 HB3 -0.37 -0.02 0.06 -0.04 1.64 1.27 2baaA1 LEU 119 HG -0.74 0.01 -0.31 -0.04 1.64 0.56 2baaA1 LEU 119 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2baaA1 LEU 119 HD23 -0.69 -0.01 -0.11 -0.04 0.89 0.03 2baaA1 SER 120 H -0.03 0.24 0.23 -0.55 8.46 8.35 2baaA1 SER 120 HA 0.01 0.33 0.69 -0.75 4.49 4.76 2baaA1 SER 120 HB2 -0.06 -0.02 -0.00 -0.04 3.95 3.83 2baaA1 SER 120 HB3 -0.65 -0.10 0.03 -0.04 3.93 3.18 2baaA1 HIS 121 H -0.15 0.61 0.23 -0.55 8.41 8.56 2baaA1 HIS 121 HA 0.06 0.27 0.56 -0.75 4.63 4.77 2baaA1 HIS 121 HB2 -0.74 0.20 0.33 -0.04 3.26 3.01 2baaA1 HIS 121 HB3 -0.99 -0.14 0.14 -0.04 3.20 2.16 2baaA1 HIS 121 HD2 0.20 -0.03 -0.05 -0.04 6.97 7.04 2baaA1 HIS 121 HE1 0.23 0.04 -0.05 -0.04 7.75 7.94 2baaA1 ASN 122 H -0.15 0.46 0.32 -0.55 8.53 8.61 2baaA1 ASN 122 HA -0.74 0.05 0.54 -0.75 4.76 3.85 2baaA1 ASN 122 HB2 -0.36 0.17 0.03 -0.04 2.88 2.68 2baaA1 ASN 122 HB3 -0.87 0.02 0.18 -0.04 2.79 2.08 2baaA1 ASN 122 HD21 0.19 0.35 0.14 -0.04 7.03 7.66 2baaA1 ASN 122 HD22 0.11 0.51 0.06 -0.04 7.74 8.38 2baaA1 TYR 123 H -0.11 0.10 -0.10 -0.55 8.29 7.63 2baaA1 TYR 123 HA -0.30 0.07 0.37 -0.75 4.56 3.95 2baaA1 TYR 123 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 2baaA1 TYR 123 HB3 0.17 -0.02 0.08 -0.04 2.98 3.17 2baaA1 TYR 123 HD2 0.06 0.01 -0.08 -0.04 7.15 7.10 2baaA1 TYR 123 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 2baaA1 ASN 124 H -0.26 0.29 -0.44 -0.55 8.53 7.57 2baaA1 ASN 124 HA -0.01 0.18 0.95 -0.75 4.76 5.12 2baaA1 ASN 124 HB2 -0.03 0.36 0.12 -0.04 2.88 3.28 2baaA1 ASN 124 HB3 0.07 -0.08 -0.02 -0.04 2.79 2.72 2baaA1 ASN 124 HD21 0.17 -0.06 0.01 -0.04 7.03 7.11 2baaA1 ASN 124 HD22 0.03 0.46 0.19 -0.04 7.74 8.39 2baaA1 TYR 125 H 0.09 0.56 0.03 -0.55 8.29 8.42 2baaA1 TYR 125 HA -0.22 0.05 0.46 -0.75 4.56 4.10 2baaA1 TYR 125 HB2 -0.21 0.01 0.03 -0.04 3.06 2.85 2baaA1 TYR 125 HB3 -0.08 -0.08 -0.25 -0.04 2.98 2.54 2baaA1 TYR 125 HD2 -0.05 0.14 -0.19 -0.04 7.15 7.02 2baaA1 TYR 125 HE2 -0.09 0.07 -0.23 -0.04 6.85 6.57 2baaA1 GLY 126 H -0.35 0.64 -0.15 -0.55 8.43 8.02 2baaA1 GLY 126 HA2 -0.16 -0.10 0.29 -0.51 4.01 3.53 2baaA1 GLY 126 HA3 -0.69 0.11 0.24 -0.51 4.01 3.16 2baaA1 PRO 127 HA -0.34 0.00 0.35 -0.51 4.44 3.95 2baaA1 PRO 127 HB2 0.07 0.05 0.00 -0.04 2.28 2.36 2baaA1 PRO 127 HB3 -0.16 -0.01 0.08 -0.04 2.02 1.89 2baaA1 PRO 127 HG2 -0.32 0.12 0.04 -0.04 2.03 1.83 2baaA1 PRO 127 HG3 -0.22 0.15 0.11 -0.04 2.03 2.03 2baaA1 PRO 127 HD2 -0.88 -0.04 -0.49 -0.04 3.68 2.23 2baaA1 PRO 127 HD3 -2.50 0.08 0.03 -0.04 3.65 1.21 2baaA1 ALA 128 H -0.98 0.45 -0.37 -0.55 8.40 6.96 2baaA1 ALA 128 HA -2.35 0.02 0.28 -0.75 4.34 1.53 2baaA1 ALA 128 HB3 -0.84 0.02 0.09 -0.04 1.41 0.65 2baaA1 GLY 129 H -0.37 0.63 -0.07 -0.55 8.43 8.08 2baaA1 GLY 129 HA2 -0.13 -0.06 0.39 -0.51 4.01 3.70 2baaA1 GLY 129 HA3 -0.11 -0.11 0.47 -0.51 4.01 3.75 2baaA1 ARG 130 H -0.17 0.57 -0.04 -0.55 8.46 8.28 2baaA1 ARG 130 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 2baaA1 ARG 130 HB2 0.15 -0.01 0.06 -0.04 1.90 2.06 2baaA1 ARG 130 HB3 0.03 0.13 0.14 -0.04 1.80 2.05 2baaA1 ARG 130 HG2 0.09 -0.02 0.04 -0.04 1.67 1.74 2baaA1 ARG 130 HG3 0.22 -0.05 -0.01 -0.04 1.67 1.79 2baaA1 ARG 130 HD2 0.11 0.09 -0.22 -0.04 3.22 3.16 2baaA1 ARG 130 HD3 0.12 -0.04 -0.06 -0.04 3.22 3.20 2baaA1 ALA 131 H -0.21 0.61 -0.14 -0.55 8.40 8.11 2baaA1 ALA 131 HA 0.03 0.02 0.52 -0.75 4.34 4.16 2baaA1 ALA 131 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2baaA1 ILE 132 H -0.12 0.42 -0.03 -0.55 8.25 7.98 2baaA1 ILE 132 HA -0.05 0.20 0.80 -0.75 4.18 4.38 2baaA1 ILE 132 HB 0.03 -0.07 0.09 -0.04 1.89 1.90 2baaA1 ILE 132 HG12 -0.09 0.20 0.02 -0.04 1.49 1.58 2baaA1 ILE 132 HG13 -0.02 -0.09 -0.27 -0.04 1.21 0.79 2baaA1 ILE 132 HG23 0.19 0.01 -0.10 -0.04 0.93 1.00 2baaA1 ILE 132 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 2baaA1 GLY 133 H -0.04 0.43 -0.27 -0.55 8.43 8.01 2baaA1 GLY 133 HA2 -0.01 0.02 0.23 -0.51 4.01 3.73 2baaA1 GLY 133 HA3 -0.02 0.03 0.19 -0.51 4.01 3.69 2baaA1 VAL 134 H -0.02 0.49 0.12 -0.55 8.24 8.28 2baaA1 VAL 134 HA 0.01 0.19 0.88 -0.75 4.13 4.45 2baaA1 VAL 134 HB 0.01 -0.05 -0.07 -0.04 2.12 1.97 2baaA1 VAL 134 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 2baaA1 VAL 134 HG23 -0.00 -0.03 -0.18 -0.04 0.95 0.70 2baaA1 ASP 135 H 0.02 0.20 0.04 -0.55 8.40 8.11 2baaA1 ASP 135 HA 0.03 0.14 0.60 -0.75 4.63 4.65 2baaA1 ASP 135 HB2 0.03 0.10 0.07 -0.04 2.71 2.87 2baaA1 ASP 135 HB3 0.03 0.02 0.20 -0.04 2.70 2.91 2baaA1 LEU 136 H 0.01 0.44 0.13 -0.55 8.37 8.40 2baaA1 LEU 136 HA 0.08 0.11 0.15 -0.75 4.35 3.93 2baaA1 LEU 136 HB2 -0.01 0.07 0.11 -0.04 1.64 1.77 2baaA1 LEU 136 HB3 0.19 0.01 -0.15 -0.04 1.64 1.65 2baaA1 LEU 136 HG 0.18 0.00 -0.05 -0.04 1.64 1.73 2baaA1 LEU 136 HD13 0.05 0.01 -0.20 -0.04 0.93 0.74 2baaA1 LEU 136 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 2baaA1 LEU 137 H 0.07 0.08 -0.27 -0.55 8.37 7.70 2baaA1 LEU 137 HA 0.15 0.09 0.41 -0.75 4.35 4.24 2baaA1 LEU 137 HB2 0.09 -0.08 0.03 -0.04 1.64 1.64 2baaA1 LEU 137 HB3 0.09 0.09 -0.12 -0.04 1.64 1.66 2baaA1 LEU 137 HG 0.06 0.41 -0.18 -0.04 1.64 1.88 2baaA1 LEU 137 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.61 2baaA1 LEU 137 HD23 0.26 -0.04 -0.06 -0.04 0.89 1.02 2baaA1 ALA 138 H 0.06 0.05 -0.30 -0.55 8.40 7.66 2baaA1 ALA 138 HA 0.05 0.09 0.41 -0.75 4.34 4.15 2baaA1 ALA 138 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 2baaA1 ASN 139 H 0.04 0.29 -0.27 -0.55 8.53 8.04 2baaA1 ASN 139 HA -0.04 0.24 0.80 -0.75 4.76 5.01 2baaA1 ASN 139 HB2 0.00 0.05 -0.16 -0.04 2.88 2.73 2baaA1 ASN 139 HB3 0.02 -0.00 0.10 -0.04 2.79 2.86 2baaA1 ASN 139 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 2baaA1 ASN 139 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2baaA1 PRO 140 HA 0.11 0.04 0.37 -0.51 4.44 4.46 2baaA1 PRO 140 HB2 -0.62 0.06 0.06 -0.04 2.28 1.74 2baaA1 PRO 140 HB3 -0.52 0.05 0.07 -0.04 2.02 1.58 2baaA1 PRO 140 HG2 -0.40 -0.05 0.09 -0.04 2.03 1.62 2baaA1 PRO 140 HG3 -0.80 0.04 -0.03 -0.04 2.03 1.20 2baaA1 PRO 140 HD2 -0.14 0.14 -0.09 -0.04 3.68 3.55 2baaA1 PRO 140 HD3 -0.06 0.34 -0.30 -0.04 3.65 3.58 2baaA1 ASP 141 H -0.11 0.15 -0.35 -0.55 8.40 7.55 2baaA1 ASP 141 HA -0.07 0.09 0.23 -0.75 4.63 4.13 2baaA1 ASP 141 HB2 -0.05 0.02 -0.01 -0.04 2.71 2.63 2baaA1 ASP 141 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.63 2baaA1 LEU 142 H 0.01 0.51 -0.38 -0.55 8.37 7.97 2baaA1 LEU 142 HA 0.04 -0.00 0.36 -0.75 4.35 4.00 2baaA1 LEU 142 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 2baaA1 LEU 142 HB3 0.05 0.05 -0.05 -0.04 1.64 1.66 2baaA1 LEU 142 HG 0.06 -0.10 0.02 -0.04 1.64 1.58 2baaA1 LEU 142 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 2baaA1 LEU 142 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2baaA1 VAL 143 H 0.08 0.65 -0.31 -0.55 8.24 8.11 2baaA1 VAL 143 HA 0.10 -0.01 0.20 -0.75 4.13 3.66 2baaA1 VAL 143 HB 0.12 0.12 -0.00 -0.04 2.12 2.32 2baaA1 VAL 143 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2baaA1 VAL 143 HG23 0.05 0.00 -0.03 -0.04 0.95 0.92 2baaA1 ALA 144 H 0.03 0.55 -0.32 -0.55 8.40 8.12 2baaA1 ALA 144 HA -0.07 0.21 1.05 -0.75 4.34 4.77 2baaA1 ALA 144 HB3 -0.09 -0.00 0.04 -0.04 1.41 1.32 2baaA1 THR 145 H 0.09 0.18 -0.13 -0.55 8.28 7.87 2baaA1 THR 145 HA 0.01 0.23 0.94 -0.75 4.39 4.81 2baaA1 THR 145 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 2baaA1 THR 145 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2baaA1 ASP 146 H 0.20 0.53 0.13 -0.55 8.40 8.71 2baaA1 ASP 146 HA 0.13 0.19 0.98 -0.75 4.63 5.17 2baaA1 ASP 146 HB2 0.08 0.06 0.04 -0.04 2.71 2.84 2baaA1 ASP 146 HB3 0.09 0.09 0.21 -0.04 2.70 3.05 2baaA1 ALA 147 H -0.09 0.25 0.07 -0.55 8.40 8.08 2baaA1 ALA 147 HA -0.52 0.12 0.19 -0.75 4.34 3.38 2baaA1 ALA 147 HB3 -0.57 0.02 0.13 -0.04 1.41 0.96 2baaA1 THR 148 H 0.04 0.09 -0.13 -0.55 8.28 7.73 2baaA1 THR 148 HA 0.23 0.16 0.46 -0.75 4.39 4.49 2baaA1 THR 148 HB 0.05 0.09 0.10 -0.04 4.32 4.52 2baaA1 THR 148 HG23 0.03 -0.03 0.05 -0.04 1.22 1.22 2baaA1 VAL 149 H 0.08 0.11 -0.18 -0.55 8.24 7.70 2baaA1 VAL 149 HA 0.10 0.11 0.24 -0.75 4.13 3.82 2baaA1 VAL 149 HB 0.05 0.03 -0.03 -0.04 2.12 2.14 2baaA1 VAL 149 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.96 2baaA1 VAL 149 HG23 0.07 0.03 -0.30 -0.04 0.95 0.72 2baaA1 GLY 150 H 0.12 0.48 -0.23 -0.55 8.43 8.25 2baaA1 GLY 150 HA2 0.11 0.02 0.42 -0.51 4.01 4.05 2baaA1 GLY 150 HA3 0.13 0.11 0.34 -0.51 4.01 4.08 2baaA1 PHE 151 H 0.23 0.57 -0.06 -0.55 8.34 8.53 2baaA1 PHE 151 HA 0.23 -0.03 0.37 -0.75 4.62 4.44 2baaA1 PHE 151 HB2 0.10 0.14 0.18 -0.04 3.15 3.52 2baaA1 PHE 151 HB3 0.10 -0.03 0.02 -0.04 3.06 3.10 2baaA1 PHE 151 HD2 0.30 0.02 -0.11 -0.04 7.28 7.44 2baaA1 PHE 151 HE2 0.30 -0.05 -0.05 -0.04 7.38 7.54 2baaA1 PHE 151 HZ 0.19 0.01 -0.12 -0.04 7.32 7.36 2baaA1 LYS 152 H 0.21 0.57 -0.15 -0.55 8.42 8.50 2baaA1 LYS 152 HA 0.18 0.02 0.37 -0.75 4.32 4.13 2baaA1 LYS 152 HB2 0.15 0.06 0.16 -0.04 1.87 2.20 2baaA1 LYS 152 HB3 0.30 -0.01 0.01 -0.04 1.79 2.05 2baaA1 LYS 152 HG2 0.25 0.07 0.08 -0.04 1.46 1.82 2baaA1 LYS 152 HG3 0.14 0.12 0.04 -0.04 1.46 1.72 2baaA1 LYS 152 HD2 0.07 -0.08 -0.08 -0.04 1.69 1.56 2baaA1 LYS 152 HD3 0.09 0.05 0.01 -0.04 1.68 1.79 2baaA1 LYS 152 HE2 0.02 0.10 0.02 -0.04 2.99 3.09 2baaA1 LYS 152 HE3 0.03 -0.12 -0.13 -0.04 2.99 2.73 2baaA1 THR 153 H 0.13 0.63 -0.15 -0.55 8.28 8.34 2baaA1 THR 153 HA 0.18 0.03 0.40 -0.75 4.39 4.24 2baaA1 THR 153 HB -0.00 -0.06 0.00 -0.04 4.32 4.22 2baaA1 THR 153 HG23 -0.05 0.05 -0.03 -0.04 1.22 1.15 2baaA1 ALA 154 H 0.19 0.42 -0.16 -0.55 8.40 8.30 2baaA1 ALA 154 HA 0.24 0.02 0.48 -0.75 4.34 4.33 2baaA1 ALA 154 HB3 0.31 0.02 0.10 -0.04 1.41 1.79 2baaA1 ILE 155 H 0.04 0.62 -0.10 -0.55 8.25 8.26 2baaA1 ILE 155 HA -0.27 -0.04 0.29 -0.75 4.18 3.41 2baaA1 ILE 155 HB -0.62 0.12 0.09 -0.04 1.89 1.44 2baaA1 ILE 155 HG12 -1.65 -0.08 -0.05 -0.04 1.49 -0.33 2baaA1 ILE 155 HG13 -0.31 0.12 0.02 -0.04 1.21 1.00 2baaA1 ILE 155 HG23 -1.12 -0.01 -0.07 -0.04 0.93 -0.31 2baaA1 ILE 155 HD13 -0.64 -0.02 -0.18 -0.04 0.88 0.00 2baaA1 TRP 156 H -0.03 0.63 -0.19 -0.55 7.97 7.82 2baaA1 TRP 156 HA -0.35 0.00 0.27 -0.75 4.62 3.79 2baaA1 TRP 156 HB2 0.09 0.04 0.08 -0.04 3.23 3.41 2baaA1 TRP 156 HB3 -0.00 0.11 0.19 -0.04 3.23 3.48 2baaA1 TRP 156 HD1 0.21 0.02 -0.02 -0.04 7.22 7.38 2baaA1 TRP 156 HE1 0.04 -0.03 -0.10 -0.04 10.20 10.06 2baaA1 TRP 156 HE3 0.04 0.15 0.01 -0.04 7.59 7.75 2baaA1 TRP 156 HZ2 -0.04 -0.05 -0.13 -0.04 7.44 7.18 2baaA1 TRP 156 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.11 2baaA1 TRP 156 HH2 -0.06 0.01 0.00 -0.04 7.19 7.10 2baaA1 PHE 157 H 0.32 0.52 -0.22 -0.55 8.34 8.41 2baaA1 PHE 157 HA -0.74 -0.00 0.33 -0.75 4.62 3.45 2baaA1 PHE 157 HB2 0.10 -0.01 0.14 -0.04 3.15 3.34 2baaA1 PHE 157 HB3 0.10 0.11 0.20 -0.04 3.06 3.43 2baaA1 PHE 157 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 2baaA1 PHE 157 HE2 -0.05 -0.04 -0.03 -0.04 7.38 7.22 2baaA1 PHE 157 HZ -0.08 0.07 -0.04 -0.04 7.32 7.22 2baaA1 TRP 158 H 0.30 0.51 -0.21 -0.55 7.97 8.02 2baaA1 TRP 158 HA -0.03 -0.06 0.30 -0.75 4.62 4.08 2baaA1 TRP 158 HB2 0.33 0.08 0.08 -0.04 3.23 3.68 2baaA1 TRP 158 HB3 -0.05 0.16 0.10 -0.04 3.23 3.39 2baaA1 TRP 158 HD1 0.29 0.04 -0.18 -0.04 7.22 7.33 2baaA1 TRP 158 HE1 0.31 -0.02 -0.14 -0.04 10.20 10.31 2baaA1 TRP 158 HE3 0.29 0.08 -0.02 -0.04 7.59 7.90 2baaA1 TRP 158 HZ2 0.23 0.02 -0.10 -0.04 7.44 7.55 2baaA1 TRP 158 HZ3 0.12 0.03 -0.07 -0.04 7.13 7.16 2baaA1 TRP 158 HH2 0.19 -0.02 -0.24 -0.04 7.19 7.08 2baaA1 MET 159 H -0.15 0.68 -0.13 -0.55 8.47 8.33 2baaA1 MET 159 HA -0.05 -0.12 0.55 -0.75 4.52 4.14 2baaA1 MET 159 HB2 -0.18 0.15 0.07 -0.04 2.15 2.14 2baaA1 MET 159 HB3 -0.04 -0.07 0.09 -0.04 2.03 1.96 2baaA1 MET 159 HG2 -0.19 0.19 0.01 -0.04 2.63 2.60 2baaA1 MET 159 HG3 -0.09 0.00 -0.06 -0.04 2.56 2.37 2baaA1 MET 159 HE3 -0.31 0.01 -0.08 -0.04 2.10 1.68 2baaA1 THR 160 H -0.57 0.49 -0.28 -0.55 8.28 7.37 2baaA1 THR 160 HA -0.26 -0.00 0.79 -0.75 4.39 4.17 2baaA1 THR 160 HB -1.16 0.13 0.08 -0.04 4.32 3.32 2baaA1 THR 160 HG23 -0.32 -0.04 -0.12 -0.04 1.22 0.70 2baaA1 ALA 161 H -0.19 0.07 0.12 -0.55 8.40 7.86 2baaA1 ALA 161 HA -0.32 0.14 0.07 -0.75 4.34 3.47 2baaA1 ALA 161 HB3 -0.13 0.01 0.05 -0.04 1.41 1.29 2baaA1 GLN 162 H -0.15 -0.03 -0.05 -0.55 8.47 7.70 2baaA1 GLN 162 HA -0.09 -0.08 0.33 -0.75 4.36 3.77 2baaA1 GLN 162 HB2 -0.23 0.17 0.37 -0.04 2.15 2.41 2baaA1 GLN 162 HB3 -0.11 -0.08 0.15 -0.04 2.02 1.94 2baaA1 GLN 162 HG2 -0.13 -0.10 -0.05 -0.04 2.40 2.08 2baaA1 GLN 162 HG3 -0.35 0.07 -0.48 -0.04 2.39 1.59 2baaA1 GLN 162 HE21 -0.14 -0.02 -0.02 -0.04 6.97 6.75 2baaA1 GLN 162 HE22 -0.56 0.14 -0.04 -0.04 7.69 7.19 2baaA1 PRO 163 HA -0.09 0.04 0.15 -0.51 4.44 4.03 2baaA1 PRO 163 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.28 2baaA1 PRO 163 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 2baaA1 PRO 163 HG2 -0.02 -0.01 0.03 -0.04 2.03 2.00 2baaA1 PRO 163 HG3 -0.05 0.07 -0.04 -0.04 2.03 1.97 2baaA1 PRO 163 HD2 -0.03 0.08 0.13 -0.04 3.68 3.81 2baaA1 PRO 163 HD3 -0.08 -0.04 0.06 -0.04 3.65 3.56 2baaA1 PRO 164 HA -0.02 0.00 0.26 -0.51 4.44 4.17 2baaA1 PRO 164 HB2 0.10 -0.05 0.07 -0.04 2.28 2.36 2baaA1 PRO 164 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 2baaA1 PRO 164 HG2 0.04 0.03 -0.07 -0.04 2.03 1.98 2baaA1 PRO 164 HG3 0.07 -0.13 0.04 -0.04 2.03 1.98 2baaA1 PRO 164 HD2 -0.03 0.17 0.09 -0.04 3.68 3.87 2baaA1 PRO 164 HD3 0.00 0.08 0.38 -0.04 3.65 4.07 2baaA1 LYS 165 H -0.26 0.52 0.05 -0.55 8.42 8.17 2baaA1 LYS 165 HA -1.06 -0.05 0.50 -0.75 4.32 2.95 2baaA1 LYS 165 HB2 -0.41 0.27 0.19 -0.04 1.87 1.87 2baaA1 LYS 165 HB3 -0.70 0.06 0.10 -0.04 1.79 1.20 2baaA1 LYS 165 HG2 -1.31 -0.13 0.02 -0.04 1.46 0.01 2baaA1 LYS 165 HG3 -0.45 -0.12 0.02 -0.04 1.46 0.87 2baaA1 LYS 165 HD2 -0.19 0.04 0.07 -0.04 1.69 1.57 2baaA1 LYS 165 HD3 -0.29 0.06 0.10 -0.04 1.68 1.50 2baaA1 LYS 165 HE2 -0.02 -0.03 0.10 -0.04 2.99 3.00 2baaA1 LYS 165 HE3 -0.00 -0.11 0.01 -0.04 2.99 2.85 2baaA1 PRO 166 HA -0.25 0.02 0.56 -0.51 4.44 4.26 2baaA1 PRO 166 HB2 -0.52 0.00 0.03 -0.04 2.28 1.74 2baaA1 PRO 166 HB3 -0.46 -0.01 0.05 -0.04 2.02 1.55 2baaA1 PRO 166 HG2 -0.92 0.04 -0.17 -0.04 2.03 0.94 2baaA1 PRO 166 HG3 -2.24 -0.04 -0.06 -0.04 2.03 -0.35 2baaA1 PRO 166 HD2 -1.01 0.06 0.18 -0.04 3.68 2.87 2baaA1 PRO 166 HD3 -0.52 0.15 0.17 -0.04 3.65 3.40 2baaA1 SER 167 H -0.25 0.00 0.03 -0.55 8.46 7.70 2baaA1 SER 167 HA -0.45 0.45 0.57 -0.75 4.49 4.30 2baaA1 SER 167 HB2 -0.31 0.25 -0.30 -0.04 3.95 3.55 2baaA1 SER 167 HB3 -0.23 -0.01 -0.38 -0.04 3.93 3.27 2baaA1 SER 168 H -0.65 0.40 0.14 -0.55 8.46 7.79 2baaA1 SER 168 HA -0.63 -0.00 0.31 -0.75 4.49 3.42 2baaA1 SER 168 HB2 -1.87 0.08 0.17 -0.04 3.95 2.29 2baaA1 SER 168 HB3 -2.22 -0.07 0.03 -0.04 3.93 1.63 2baaA1 HIS 169 H -0.56 0.62 -0.13 -0.55 8.41 7.79 2baaA1 HIS 169 HA 0.08 0.01 0.25 -0.75 4.63 4.22 2baaA1 HIS 169 HB2 0.12 0.05 -0.09 -0.04 3.26 3.30 2baaA1 HIS 169 HB3 -0.09 0.01 0.01 -0.04 3.20 3.08 2baaA1 HIS 169 HD2 0.04 0.03 -0.12 -0.04 6.97 6.87 2baaA1 HIS 169 HE1 0.10 0.08 -0.08 -0.04 7.75 7.81 2baaA1 ALA 170 H -0.14 0.19 -0.31 -0.55 8.40 7.59 2baaA1 ALA 170 HA -0.19 0.04 0.15 -0.75 4.34 3.58 2baaA1 ALA 170 HB3 -0.03 0.07 -0.10 -0.04 1.41 1.31 2baaA1 VAL 171 H -0.23 0.41 -0.39 -0.55 8.24 7.48 2baaA1 VAL 171 HA 0.20 0.05 0.39 -0.75 4.13 4.01 2baaA1 VAL 171 HB 0.00 -0.04 -0.04 -0.04 2.12 2.00 2baaA1 VAL 171 HG13 -0.59 0.03 -0.13 -0.04 0.97 0.24 2baaA1 VAL 171 HG23 -0.07 -0.03 -0.11 -0.04 0.95 0.70 2baaA1 ILE 172 H -0.04 0.57 -0.06 -0.55 8.25 8.17 2baaA1 ILE 172 HA 0.11 -0.01 0.17 -0.75 4.18 3.70 2baaA1 ILE 172 HB 0.21 0.02 0.04 -0.04 1.89 2.12 2baaA1 ILE 172 HG12 0.35 0.02 -0.29 -0.04 1.49 1.53 2baaA1 ILE 172 HG13 0.21 -0.00 -0.03 -0.04 1.21 1.34 2baaA1 ILE 172 HG23 0.36 0.03 -0.07 -0.04 0.93 1.21 2baaA1 ILE 172 HD13 0.26 -0.02 -0.08 -0.04 0.88 1.00 2baaA1 ALA 173 H -0.06 0.48 -0.34 -0.55 8.40 7.94 2baaA1 ALA 173 HA 0.03 0.11 0.67 -0.75 4.34 4.39 2baaA1 ALA 173 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.14 2baaA1 GLY 174 H 0.05 0.48 -0.31 -0.55 8.43 8.10 2baaA1 GLY 174 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 2baaA1 GLY 174 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 2baaA1 GLN 175 H 0.03 0.62 -0.04 -0.55 8.47 8.53 2baaA1 GLN 175 HA 0.03 0.17 0.84 -0.75 4.36 4.64 2baaA1 GLN 175 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 2baaA1 GLN 175 HB3 0.03 -0.05 0.15 -0.04 2.02 2.10 2baaA1 GLN 175 HG2 0.01 0.03 -0.14 -0.04 2.40 2.26 2baaA1 GLN 175 HG3 -0.02 0.12 -0.39 -0.04 2.39 2.06 2baaA1 GLN 175 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.93 2baaA1 GLN 175 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 2baaA1 TRP 176 H 0.16 0.27 -0.22 -0.55 7.97 7.63 2baaA1 TRP 176 HA -0.03 0.14 0.73 -0.75 4.62 4.71 2baaA1 TRP 176 HB2 -0.06 -0.02 -0.32 -0.04 3.23 2.79 2baaA1 TRP 176 HB3 -0.04 -0.03 -0.21 -0.04 3.23 2.90 2baaA1 TRP 176 HD1 -0.03 0.01 -0.00 -0.04 7.22 7.16 2baaA1 TRP 176 HE1 0.02 0.01 -0.06 -0.04 10.20 10.12 2baaA1 TRP 176 HE3 -0.01 -0.03 -0.17 -0.04 7.59 7.33 2baaA1 TRP 176 HZ2 0.14 -0.06 -0.05 -0.04 7.44 7.43 2baaA1 TRP 176 HZ3 0.01 -0.07 -0.36 -0.04 7.13 6.67 2baaA1 TRP 176 HH2 0.03 0.10 -0.22 -0.04 7.19 7.06 2baaA1 SER 177 H -0.57 0.25 0.07 -0.55 8.46 7.66 2baaA1 SER 177 HA -0.57 0.22 0.89 -0.75 4.49 4.27 2baaA1 SER 177 HB2 -0.22 -0.01 -0.08 -0.04 3.95 3.61 2baaA1 SER 177 HB3 -0.29 -0.04 -0.00 -0.04 3.93 3.55 2baaA1 PRO 178 HA -0.66 -0.02 0.58 -0.51 4.44 3.83 2baaA1 PRO 178 HB2 -0.18 0.01 0.01 -0.04 2.28 2.08 2baaA1 PRO 178 HB3 -0.33 0.25 0.15 -0.04 2.02 2.05 2baaA1 PRO 178 HG2 -0.26 -0.02 0.11 -0.04 2.03 1.82 2baaA1 PRO 178 HG3 -0.22 0.04 0.13 -0.04 2.03 1.93 2baaA1 PRO 178 HD2 -0.49 0.09 0.27 -0.04 3.68 3.51 2baaA1 PRO 178 HD3 -0.98 0.16 0.10 -0.04 3.65 2.88 2baaA1 SER 179 H -0.04 0.08 0.20 -0.55 8.46 8.16 2baaA1 SER 179 HA -0.08 0.20 0.63 -0.75 4.49 4.48 2baaA1 SER 179 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 2baaA1 SER 179 HB3 0.02 0.17 0.16 -0.04 3.93 4.23 2baaA1 GLY 180 H -0.02 0.19 0.16 -0.55 8.43 8.20 2baaA1 GLY 180 HA2 -0.03 0.13 0.28 -0.51 4.01 3.89 2baaA1 GLY 180 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 2baaA1 ALA 181 H 0.01 0.05 -0.13 -0.55 8.40 7.78 2baaA1 ALA 181 HA 0.01 0.12 0.34 -0.75 4.34 4.05 2baaA1 ALA 181 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2baaA1 ASP 182 H 0.04 -0.02 -0.25 -0.55 8.40 7.63 2baaA1 ASP 182 HA 0.01 0.08 0.34 -0.75 4.63 4.31 2baaA1 ASP 182 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 2baaA1 ASP 182 HB3 0.19 0.23 0.09 -0.04 2.70 3.17 2baaA1 ARG 183 H -0.02 0.52 -0.30 -0.55 8.46 8.11 2baaA1 ARG 183 HA -0.02 0.04 0.15 -0.75 4.34 3.76 2baaA1 ARG 183 HB2 -0.03 0.03 0.08 -0.04 1.90 1.94 2baaA1 ARG 183 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 2baaA1 ARG 183 HG2 -0.07 -0.01 -0.08 -0.04 1.67 1.46 2baaA1 ARG 183 HG3 -0.08 0.31 -0.18 -0.04 1.67 1.69 2baaA1 ARG 183 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.03 2baaA1 ARG 183 HD3 -0.10 0.06 -0.08 -0.04 3.22 3.06 2baaA1 ALA 184 H -0.01 0.60 -0.08 -0.55 8.40 8.36 2baaA1 ALA 184 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 2baaA1 ALA 184 HB3 -0.01 0.00 0.13 -0.04 1.41 1.50 2baaA1 ALA 185 H -0.02 0.41 -0.40 -0.55 8.40 7.85 2baaA1 ALA 185 HA -0.03 0.11 0.65 -0.75 4.34 4.32 2baaA1 ALA 185 HB3 -0.06 -0.04 0.12 -0.04 1.41 1.39 2baaA1 GLY 186 H -0.02 0.51 -0.49 -0.55 8.43 7.89 2baaA1 GLY 186 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2baaA1 GLY 186 HA3 -0.02 0.10 0.45 -0.51 4.01 4.03 2baaA1 ARG 187 H -0.03 0.56 -0.29 -0.55 8.46 8.14 2baaA1 ARG 187 HA -0.01 0.07 0.60 -0.75 4.34 4.24 2baaA1 ARG 187 HB2 0.04 -0.12 0.13 -0.04 1.90 1.90 2baaA1 ARG 187 HB3 0.08 -0.04 -0.04 -0.04 1.80 1.76 2baaA1 ARG 187 HG2 -0.37 -0.02 -0.09 -0.04 1.67 1.16 2baaA1 ARG 187 HG3 -0.21 0.11 -0.12 -0.04 1.67 1.41 2baaA1 ARG 187 HD2 -0.22 -0.16 0.01 -0.04 3.22 2.81 2baaA1 ARG 187 HD3 -1.29 -0.03 -0.06 -0.04 3.22 1.80 2baaA1 VAL 188 H 0.07 0.29 0.13 -0.55 8.24 8.18 2baaA1 VAL 188 HA 0.09 0.17 0.84 -0.75 4.13 4.48 2baaA1 VAL 188 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 2baaA1 VAL 188 HG13 -0.00 -0.02 -0.29 -0.04 0.97 0.62 2baaA1 VAL 188 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 2baaA1 PRO 189 HA 0.32 -0.02 0.25 -0.51 4.44 4.48 2baaA1 PRO 189 HB2 0.10 -0.03 0.08 -0.04 2.28 2.39 2baaA1 PRO 189 HB3 0.19 0.10 0.11 -0.04 2.02 2.38 2baaA1 PRO 189 HG2 0.00 0.03 0.13 -0.04 2.03 2.16 2baaA1 PRO 189 HG3 0.10 0.10 0.09 -0.04 2.03 2.28 2baaA1 PRO 189 HD2 0.02 0.07 0.16 -0.04 3.68 3.90 2baaA1 PRO 189 HD3 -0.03 0.13 0.24 -0.04 3.65 3.95 2baaA1 GLY 190 H 0.11 0.19 0.18 -0.55 8.43 8.36 2baaA1 GLY 190 HA2 0.12 0.02 0.36 -0.51 4.01 3.99 2baaA1 GLY 190 HA3 0.09 0.32 0.73 -0.51 4.01 4.64 2baaA1 PHE 191 H 0.17 0.27 0.10 -0.55 8.34 8.32 2baaA1 PHE 191 HA -0.13 0.03 0.39 -0.75 4.62 4.16 2baaA1 PHE 191 HB2 -0.47 0.08 0.13 -0.04 3.15 2.84 2baaA1 PHE 191 HB3 -0.21 -0.00 0.14 -0.04 3.06 2.95 2baaA1 PHE 191 HD2 -0.30 0.11 0.02 -0.04 7.28 7.07 2baaA1 PHE 191 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.17 2baaA1 PHE 191 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 2baaA1 GLY 192 H 0.01 0.61 -0.10 -0.55 8.43 8.41 2baaA1 GLY 192 HA2 -0.19 -0.03 0.05 -0.51 4.01 3.33 2baaA1 GLY 192 HA3 -0.10 0.24 -0.21 -0.51 4.01 3.44 2baaA1 VAL 193 H -0.06 0.33 -0.27 -0.55 8.24 7.68 2baaA1 VAL 193 HA -0.09 0.02 0.38 -0.75 4.13 3.69 2baaA1 VAL 193 HB -0.06 0.11 0.01 -0.04 2.12 2.14 2baaA1 VAL 193 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 2baaA1 VAL 193 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 2baaA1 ILE 194 H -0.24 0.32 -0.35 -0.55 8.25 7.43 2baaA1 ILE 194 HA -0.28 0.05 0.37 -0.75 4.18 3.57 2baaA1 ILE 194 HB -0.44 0.18 0.16 -0.04 1.89 1.75 2baaA1 ILE 194 HG12 -0.35 -0.02 0.03 -0.04 1.49 1.11 2baaA1 ILE 194 HG13 -0.18 0.04 0.01 -0.04 1.21 1.04 2baaA1 ILE 194 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.59 2baaA1 ILE 194 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.88 2baaA1 THR 195 H -0.43 0.44 -0.08 -0.55 8.28 7.66 2baaA1 THR 195 HA -0.18 0.02 0.43 -0.75 4.39 3.92 2baaA1 THR 195 HB -0.24 0.14 0.12 -0.04 4.32 4.30 2baaA1 THR 195 HG23 -0.12 -0.03 -0.14 -0.04 1.22 0.89 2baaA1 ASN 196 H -0.12 0.51 -0.27 -0.55 8.53 8.11 2baaA1 ASN 196 HA -0.01 -0.12 0.31 -0.75 4.76 4.19 2baaA1 ASN 196 HB2 -0.09 0.03 0.05 -0.04 2.88 2.83 2baaA1 ASN 196 HB3 0.06 0.19 0.12 -0.04 2.79 3.11 2baaA1 ASN 196 HD21 -0.29 0.42 -0.21 -0.04 7.03 6.90 2baaA1 ASN 196 HD22 -0.26 -0.06 -0.14 -0.04 7.74 7.23 2baaA1 ILE 197 H -0.02 0.52 -0.15 -0.55 8.25 8.05 2baaA1 ILE 197 HA -0.08 -0.03 0.34 -0.75 4.18 3.65 2baaA1 ILE 197 HB -0.19 0.07 0.19 -0.04 1.89 1.91 2baaA1 ILE 197 HG12 -0.61 0.00 0.02 -0.04 1.49 0.86 2baaA1 ILE 197 HG13 -0.11 0.06 0.04 -0.04 1.21 1.16 2baaA1 ILE 197 HG23 -0.28 -0.00 -0.10 -0.04 0.93 0.51 2baaA1 ILE 197 HD13 -0.48 -0.04 -0.25 -0.04 0.88 0.07 2baaA1 ILE 198 H -0.03 0.54 -0.07 -0.55 8.25 8.14 2baaA1 ILE 198 HA 0.16 0.07 0.46 -0.75 4.18 4.11 2baaA1 ILE 198 HB -0.01 -0.00 0.15 -0.04 1.89 1.99 2baaA1 ILE 198 HG12 0.31 0.00 0.00 -0.04 1.49 1.76 2baaA1 ILE 198 HG13 0.06 0.09 0.06 -0.04 1.21 1.39 2baaA1 ILE 198 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2baaA1 ILE 198 HD13 0.15 -0.04 -0.07 -0.04 0.88 0.88 2baaA1 ASN 199 H 0.01 0.61 -0.03 -0.55 8.53 8.58 2baaA1 ASN 199 HA 0.05 0.15 0.73 -0.75 4.76 4.94 2baaA1 ASN 199 HB2 0.04 0.09 -0.40 -0.04 2.88 2.56 2baaA1 ASN 199 HB3 0.03 -0.08 -0.02 -0.04 2.79 2.69 2baaA1 ASN 199 HD21 0.08 -0.00 0.02 -0.04 7.03 7.08 2baaA1 ASN 199 HD22 0.09 -0.03 -0.02 -0.04 7.74 7.75 2baaA1 GLY 200 H 0.05 0.76 0.16 -0.55 8.43 8.85 2baaA1 GLY 200 HA2 0.01 -0.09 0.26 -0.51 4.01 3.68 2baaA1 GLY 200 HA3 0.04 0.11 0.42 -0.51 4.01 4.07 2baaA1 GLY 201 H 0.06 0.16 -0.18 -0.55 8.43 7.93 2baaA1 GLY 201 HA2 0.06 0.09 0.32 -0.51 4.01 3.97 2baaA1 GLY 201 HA3 0.06 0.02 0.26 -0.51 4.01 3.84 2baaA1 ILE 202 H 0.07 0.21 -0.23 -0.55 8.25 7.75 2baaA1 ILE 202 HA 0.09 0.13 0.74 -0.75 4.18 4.38 2baaA1 ILE 202 HB 0.08 0.08 0.13 -0.04 1.89 2.13 2baaA1 ILE 202 HG12 0.07 -0.08 -0.05 -0.04 1.49 1.39 2baaA1 ILE 202 HG13 0.07 0.01 0.02 -0.04 1.21 1.26 2baaA1 ILE 202 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 2baaA1 ILE 202 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 2baaA1 GLU 203 H 0.08 0.42 0.06 -0.55 8.60 8.61 2baaA1 GLU 203 HA 0.22 0.16 0.37 -0.75 4.29 4.29 2baaA1 GLU 203 HB2 0.02 0.04 -0.16 -0.04 2.09 1.95 2baaA1 GLU 203 HB3 0.04 -0.19 -0.05 -0.04 1.99 1.75 2baaA1 GLU 203 HG2 0.10 -0.07 -0.11 -0.04 2.34 2.22 2baaA1 GLU 203 HG3 0.08 0.13 -0.01 -0.04 2.34 2.50 2baaA1 CYS 204 H 0.01 0.64 0.05 -0.55 8.50 8.65 2baaA1 CYS 204 HA -0.12 -0.02 0.64 -0.75 4.58 4.33 2baaA1 CYS 204 HB2 -0.03 0.09 0.01 -0.04 2.97 3.00 2baaA1 CYS 204 HB3 -0.07 0.15 0.03 -0.04 2.97 3.05 2baaA1 GLY 205 H -0.07 0.37 0.23 -0.55 8.43 8.42 2baaA1 GLY 205 HA2 -0.02 -0.10 0.17 -0.51 4.01 3.56 2baaA1 GLY 205 HA3 -0.01 0.11 0.41 -0.51 4.01 4.01 2baaA1 HIS 206 H -0.38 0.10 -0.21 -0.55 8.41 7.37 2baaA1 HIS 206 HA 0.01 0.10 0.65 -0.75 4.63 4.63 2baaA1 HIS 206 HB2 0.00 -0.10 0.14 -0.04 3.26 3.27 2baaA1 HIS 206 HB3 0.01 0.10 -0.15 -0.04 3.20 3.11 2baaA1 HIS 206 HD2 0.02 0.14 -0.24 -0.04 6.97 6.85 2baaA1 HIS 206 HE1 0.02 -0.20 -0.03 -0.04 7.75 7.49 2baaA1 GLY 207 H -0.00 0.36 0.04 -0.55 8.43 8.28 2baaA1 GLY 207 HA2 -0.06 -0.07 0.27 -0.51 4.01 3.64 2baaA1 GLY 207 HA3 -0.06 0.09 0.48 -0.51 4.01 4.01 2baaA1 GLN 208 H -0.36 0.07 0.13 -0.55 8.47 7.76 2baaA1 GLN 208 HA -1.70 -0.09 0.42 -0.75 4.36 2.24 2baaA1 GLN 208 HB2 -0.21 0.04 0.14 -0.04 2.15 2.08 2baaA1 GLN 208 HB3 -0.23 -0.01 -0.04 -0.04 2.02 1.71 2baaA1 GLN 208 HG2 -0.38 -0.03 0.05 -0.04 2.40 2.00 2baaA1 GLN 208 HG3 -0.23 -0.00 0.09 -0.04 2.39 2.20 2baaA1 GLN 208 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2baaA1 GLN 208 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2baaA1 ASP 209 H -0.19 0.12 0.22 -0.55 8.40 8.00 2baaA1 ASP 209 HA 0.05 0.19 0.83 -0.75 4.63 4.95 2baaA1 ASP 209 HB2 0.07 0.33 -0.10 -0.04 2.71 2.97 2baaA1 ASP 209 HB3 0.13 -0.14 0.18 -0.04 2.70 2.82 2baaA1 SER 210 H 0.06 0.28 0.12 -0.55 8.46 8.38 2baaA1 SER 210 HA 0.08 0.03 0.22 -0.75 4.49 4.07 2baaA1 SER 210 HB2 0.08 0.04 0.03 -0.04 3.95 4.06 2baaA1 SER 210 HB3 0.05 0.05 0.09 -0.04 3.93 4.08 2baaA1 ARG 211 H 0.11 0.16 -0.16 -0.55 8.46 8.01 2baaA1 ARG 211 HA 0.21 0.13 0.34 -0.75 4.34 4.26 2baaA1 ARG 211 HB2 0.09 0.01 0.00 -0.04 1.90 1.97 2baaA1 ARG 211 HB3 0.15 0.08 0.00 -0.04 1.80 1.99 2baaA1 ARG 211 HG2 0.19 0.10 -0.01 -0.04 1.67 1.90 2baaA1 ARG 211 HG3 0.16 -0.03 -0.00 -0.04 1.67 1.76 2baaA1 ARG 211 HD2 0.11 -0.13 0.02 -0.04 3.22 3.19 2baaA1 ARG 211 HD3 0.11 0.03 -0.03 -0.04 3.22 3.29 2baaA1 VAL 212 H 0.09 0.17 -0.16 -0.55 8.24 7.79 2baaA1 VAL 212 HA -0.03 0.09 0.42 -0.75 4.13 3.86 2baaA1 VAL 212 HB 0.30 0.09 0.18 -0.04 2.12 2.65 2baaA1 VAL 212 HG13 -0.09 -0.04 -0.01 -0.04 0.97 0.78 2baaA1 VAL 212 HG23 0.04 0.03 -0.05 -0.04 0.95 0.94 2baaA1 ALA 213 H 0.14 0.40 -0.20 -0.55 8.40 8.20 2baaA1 ALA 213 HA 0.10 -0.02 0.24 -0.75 4.34 3.91 2baaA1 ALA 213 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 2baaA1 ASP 214 H 0.13 0.44 -0.29 -0.55 8.40 8.14 2baaA1 ASP 214 HA 0.34 -0.03 0.36 -0.75 4.63 4.55 2baaA1 ASP 214 HB2 0.26 0.03 0.11 -0.04 2.71 3.07 2baaA1 ASP 214 HB3 0.35 0.15 0.15 -0.04 2.70 3.31 2baaA1 ARG 215 H 0.02 0.48 -0.09 -0.55 8.46 8.32 2baaA1 ARG 215 HA 0.29 0.09 0.40 -0.75 4.34 4.36 2baaA1 ARG 215 HB2 0.05 0.13 0.21 -0.04 1.90 2.25 2baaA1 ARG 215 HB3 0.22 -0.04 0.01 -0.04 1.80 1.94 2baaA1 ARG 215 HG2 -0.11 0.02 0.05 -0.04 1.67 1.60 2baaA1 ARG 215 HG3 -0.53 0.13 0.11 -0.04 1.67 1.34 2baaA1 ARG 215 HD2 -0.16 -0.08 0.02 -0.04 3.22 2.96 2baaA1 ARG 215 HD3 -0.16 -0.02 0.00 -0.04 3.22 3.00 2baaA1 ILE 216 H 0.07 0.48 -0.20 -0.55 8.25 8.05 2baaA1 ILE 216 HA -0.03 0.02 0.27 -0.75 4.18 3.69 2baaA1 ILE 216 HB -0.03 0.09 0.10 -0.04 1.89 2.01 2baaA1 ILE 216 HG12 0.18 0.05 -0.02 -0.04 1.49 1.65 2baaA1 ILE 216 HG13 0.16 0.09 0.03 -0.04 1.21 1.45 2baaA1 ILE 216 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.64 2baaA1 ILE 216 HD13 -0.05 -0.06 -0.19 -0.04 0.88 0.53 2baaA1 GLY 217 H -0.35 0.56 -0.16 -0.55 8.43 7.93 2baaA1 GLY 217 HA2 -0.72 -0.03 0.36 -0.51 4.01 3.11 2baaA1 GLY 217 HA3 -2.05 0.06 0.31 -0.51 4.01 1.82 2baaA1 PHE 218 H -0.26 0.47 -0.22 -0.55 8.34 7.78 2baaA1 PHE 218 HA -0.46 0.07 0.47 -0.75 4.62 3.95 2baaA1 PHE 218 HB2 -0.13 0.18 0.23 -0.04 3.15 3.39 2baaA1 PHE 218 HB3 -0.53 -0.04 0.06 -0.04 3.06 2.50 2baaA1 PHE 218 HD2 0.00 0.13 0.02 -0.04 7.28 7.39 2baaA1 PHE 218 HE2 0.24 -0.08 -0.23 -0.04 7.38 7.26 2baaA1 PHE 218 HZ 0.22 -0.05 -0.21 -0.04 7.32 7.24 2baaA1 TYR 219 H -0.09 0.50 -0.07 -0.55 8.29 8.08 2baaA1 TYR 219 HA -0.22 0.05 0.34 -0.75 4.56 3.98 2baaA1 TYR 219 HB2 -0.85 0.05 0.11 -0.04 3.06 2.33 2baaA1 TYR 219 HB3 -0.65 0.09 0.20 -0.04 2.98 2.58 2baaA1 TYR 219 HD2 -0.40 0.01 -0.12 -0.04 7.15 6.60 2baaA1 TYR 219 HE2 -0.01 0.08 0.03 -0.04 6.85 6.91 2baaA1 LYS 220 H -0.39 0.62 -0.11 -0.55 8.42 7.99 2baaA1 LYS 220 HA -0.72 -0.00 0.28 -0.75 4.32 3.12 2baaA1 LYS 220 HB2 -0.41 0.08 0.15 -0.04 1.87 1.65 2baaA1 LYS 220 HB3 -0.56 -0.05 0.05 -0.04 1.79 1.19 2baaA1 LYS 220 HG2 -0.91 -0.07 0.02 -0.04 1.46 0.46 2baaA1 LYS 220 HG3 -0.45 0.25 0.05 -0.04 1.46 1.27 2baaA1 LYS 220 HD2 -1.31 -0.02 0.01 -0.04 1.69 0.33 2baaA1 LYS 220 HD3 -0.61 -0.05 -0.01 -0.04 1.68 0.96 2baaA1 LYS 220 HE2 -0.16 -0.03 -0.02 -0.04 2.99 2.73 2baaA1 LYS 220 HE3 -0.22 -0.04 -0.06 -0.04 2.99 2.64 2baaA1 ARG 221 H -0.28 0.52 -0.11 -0.55 8.46 8.04 2baaA1 ARG 221 HA -0.02 -0.03 0.43 -0.75 4.34 3.97 2baaA1 ARG 221 HB2 -0.07 -0.04 0.17 -0.04 1.90 1.93 2baaA1 ARG 221 HB3 -0.15 0.14 0.24 -0.04 1.80 1.99 2baaA1 ARG 221 HG2 0.17 0.03 -0.07 -0.04 1.67 1.75 2baaA1 ARG 221 HG3 0.07 -0.10 0.08 -0.04 1.67 1.68 2baaA1 ARG 221 HD2 0.11 -0.11 -0.02 -0.04 3.22 3.16 2baaA1 ARG 221 HD3 0.17 0.23 -0.06 -0.04 3.22 3.52 2baaA1 TYR 222 H -0.14 0.69 -0.12 -0.55 8.29 8.17 2baaA1 TYR 222 HA -0.02 0.00 0.36 -0.75 4.56 4.14 2baaA1 TYR 222 HB2 -0.03 0.10 0.17 -0.04 3.06 3.26 2baaA1 TYR 222 HB3 -0.02 -0.10 0.04 -0.04 2.98 2.86 2baaA1 TYR 222 HD2 0.02 0.01 -0.11 -0.04 7.15 7.04 2baaA1 TYR 222 HE2 -0.01 0.15 -0.27 -0.04 6.85 6.68 2baaA1 CYS 223 H -0.12 0.76 -0.02 -0.55 8.50 8.57 2baaA1 CYS 223 HA -0.03 -0.02 0.38 -0.75 4.58 4.15 2baaA1 CYS 223 HB2 -0.03 0.07 0.14 -0.04 2.97 3.10 2baaA1 CYS 223 HB3 0.03 0.16 -0.07 -0.04 2.97 3.06 2baaA1 ASP 224 H 0.06 0.69 -0.10 -0.55 8.40 8.50 2baaA1 ASP 224 HA 0.01 -0.02 0.43 -0.75 4.63 4.30 2baaA1 ASP 224 HB2 0.04 0.14 0.19 -0.04 2.71 3.05 2baaA1 ASP 224 HB3 0.03 -0.07 0.05 -0.04 2.70 2.67 2baaA1 ILE 225 H 0.05 0.54 -0.09 -0.55 8.25 8.20 2baaA1 ILE 225 HA 0.01 -0.02 0.33 -0.75 4.18 3.75 2baaA1 ILE 225 HB 0.04 0.11 0.16 -0.04 1.89 2.16 2baaA1 ILE 225 HG12 0.02 -0.08 0.01 -0.04 1.49 1.40 2baaA1 ILE 225 HG13 0.06 0.06 0.09 -0.04 1.21 1.38 2baaA1 ILE 225 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2baaA1 ILE 225 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.78 2baaA1 LEU 226 H 0.02 0.57 -0.19 -0.55 8.37 8.22 2baaA1 LEU 226 HA 0.00 0.02 0.62 -0.75 4.35 4.24 2baaA1 LEU 226 HB2 0.02 0.22 0.14 -0.04 1.64 1.97 2baaA1 LEU 226 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.49 2baaA1 LEU 226 HG 0.02 0.05 0.06 -0.04 1.64 1.73 2baaA1 LEU 226 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2baaA1 LEU 226 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2baaA1 GLY 227 H -0.00 0.30 -0.53 -0.55 8.43 7.64 2baaA1 GLY 227 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.79 2baaA1 GLY 227 HA3 -0.02 -0.03 0.42 -0.51 4.01 3.87 2baaA1 VAL 228 H -0.04 0.62 0.04 -0.55 8.24 8.31 2baaA1 VAL 228 HA -0.05 0.06 0.76 -0.75 4.13 4.15 2baaA1 VAL 228 HB -0.01 0.08 -0.17 -0.04 2.12 1.98 2baaA1 VAL 228 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.77 2baaA1 VAL 228 HG23 -0.00 0.04 0.09 -0.04 0.95 1.05 2baaA1 GLY 229 H -0.08 0.07 0.10 -0.55 8.43 7.96 2baaA1 GLY 229 HA2 -0.41 0.10 0.57 -0.51 4.01 3.76 2baaA1 GLY 229 HA3 -0.17 -0.04 0.32 -0.51 4.01 3.62 2baaA1 TYR 230 H -0.58 0.10 0.15 -0.55 8.29 7.41 2baaA1 TYR 230 HA -0.12 0.16 0.33 -0.75 4.56 4.18 2baaA1 TYR 230 HB2 0.04 0.10 0.02 -0.04 3.06 3.18 2baaA1 TYR 230 HB3 0.09 -0.03 0.06 -0.04 2.98 3.05 2baaA1 TYR 230 HD2 -0.18 0.03 -0.04 -0.04 7.15 6.92 2baaA1 TYR 230 HE2 -0.10 0.07 0.04 -0.04 6.85 6.81 2baaA1 GLY 231 H 0.05 -0.05 -0.26 -0.55 8.43 7.62 2baaA1 GLY 231 HA2 0.08 -0.02 0.26 -0.51 4.01 3.83 2baaA1 GLY 231 HA3 0.15 0.19 0.72 -0.51 4.01 4.56 2baaA1 ASN 232 H 0.10 0.19 0.13 -0.55 8.53 8.40 2baaA1 ASN 232 HA 0.09 0.19 0.96 -0.75 4.76 5.25 2baaA1 ASN 232 HB2 0.06 0.11 0.02 -0.04 2.88 3.03 2baaA1 ASN 232 HB3 0.05 -0.09 0.15 -0.04 2.79 2.85 2baaA1 ASN 232 HD21 0.03 0.00 -0.08 -0.04 7.03 6.95 2baaA1 ASN 232 HD22 0.05 -0.02 0.00 -0.04 7.74 7.73 2baaA1 ASN 233 H 0.05 0.10 0.15 -0.55 8.53 8.29 2baaA1 ASN 233 HA 0.02 -0.01 0.37 -0.75 4.76 4.38 2baaA1 ASN 233 HB2 0.06 0.30 -0.13 -0.04 2.88 3.07 2baaA1 ASN 233 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 2baaA1 ASN 233 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 2baaA1 ASN 233 HD22 0.06 0.50 -0.12 -0.04 7.74 8.13 2baaA1 LEU 234 H 0.04 0.06 -0.01 -0.55 8.37 7.92 2baaA1 LEU 234 HA 0.14 0.05 0.37 -0.75 4.35 4.16 2baaA1 LEU 234 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 2baaA1 LEU 234 HB3 0.06 0.03 0.00 -0.04 1.64 1.69 2baaA1 LEU 234 HG 0.11 -0.04 -0.11 -0.04 1.64 1.57 2baaA1 LEU 234 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 2baaA1 LEU 234 HD23 0.22 0.04 -0.28 -0.04 0.89 0.83 2baaA1 ASP 235 H -0.11 0.05 -0.13 -0.55 8.40 7.67 2baaA1 ASP 235 HA -0.27 0.28 0.87 -0.75 4.63 4.76 2baaA1 ASP 235 HB2 -1.54 -0.05 0.07 -0.04 2.71 1.14 2baaA1 ASP 235 HB3 -0.56 0.06 -0.07 -0.04 2.70 2.08 2baaA1 CYS 236 H -0.37 0.18 0.08 -0.55 8.50 7.84 2baaA1 CYS 236 HA -0.12 0.25 0.74 -0.75 4.58 4.70 2baaA1 CYS 236 HB2 -0.10 0.08 0.05 -0.04 2.97 2.96 2baaA1 CYS 236 HB3 -0.14 0.19 -0.16 -0.04 2.97 2.82 2baaA1 TYR 237 H -0.30 0.07 -0.14 -0.55 8.29 7.37 2baaA1 TYR 237 HA -0.12 0.17 0.29 -0.75 4.56 4.15 2baaA1 TYR 237 HB2 -0.02 0.02 -0.01 -0.04 3.06 3.00 2baaA1 TYR 237 HB3 -0.03 -0.05 -0.09 -0.04 2.98 2.77 2baaA1 TYR 237 HD2 -0.05 0.11 -0.08 -0.04 7.15 7.09 2baaA1 TYR 237 HE2 -0.01 0.05 0.03 -0.04 6.85 6.87 2baaA1 SER 238 H 0.03 0.05 -0.29 -0.55 8.46 7.70 2baaA1 SER 238 HA 0.02 0.29 0.97 -0.75 4.49 5.01 2baaA1 SER 238 HB2 0.01 0.08 0.16 -0.04 3.95 4.16 2baaA1 SER 238 HB3 0.03 0.01 0.00 -0.04 3.93 3.94 2baaA1 GLN 239 H -0.04 0.21 -0.26 -0.55 8.47 7.84 2baaA1 GLN 239 HA -0.05 0.40 0.98 -0.75 4.36 4.94 2baaA1 GLN 239 HB2 -0.10 -0.08 -0.11 -0.04 2.15 1.81 2baaA1 GLN 239 HB3 -0.12 0.10 -0.16 -0.04 2.02 1.80 2baaA1 GLN 239 HG2 -0.05 0.35 -0.21 -0.04 2.40 2.45 2baaA1 GLN 239 HG3 -0.06 -0.31 -0.10 -0.04 2.39 1.88 2baaA1 GLN 239 HE21 -0.04 -0.12 -0.16 -0.04 6.97 6.61 2baaA1 GLN 239 HE22 -0.04 0.03 0.03 -0.04 7.69 7.67 2baaA1 ARG 240 H -0.07 0.53 0.23 -0.55 8.46 8.60 2baaA1 ARG 240 HA -0.03 0.12 0.45 -0.75 4.34 4.13 2baaA1 ARG 240 HB2 -0.07 -0.08 0.05 -0.04 1.90 1.75 2baaA1 ARG 240 HB3 -0.03 0.05 0.02 -0.04 1.80 1.80 2baaA1 ARG 240 HG2 -0.03 0.05 0.06 -0.04 1.67 1.71 2baaA1 ARG 240 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 2baaA1 ARG 240 HD2 -0.00 0.08 0.03 -0.04 3.22 3.28 2baaA1 ARG 240 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 2baaA1 PRO 241 HA -0.06 -0.05 0.35 -0.51 4.44 4.16 2baaA1 PRO 241 HB2 0.04 0.06 -0.16 -0.04 2.28 2.17 2baaA1 PRO 241 HB3 0.05 -0.14 -0.27 -0.04 2.02 1.62 2baaA1 PRO 241 HG2 0.04 0.05 -0.02 -0.04 2.03 2.06 2baaA1 PRO 241 HG3 0.02 0.24 -0.18 -0.04 2.03 2.08 2baaA1 PRO 241 HD2 0.00 0.03 0.13 -0.04 3.68 3.80 2baaA1 PRO 241 HD3 -0.01 0.28 0.10 -0.04 3.65 3.98 2baaA1 PHE 242 H 0.17 0.08 0.05 -0.55 8.34 8.09 2baaA1 PHE 242 HA 0.00 0.02 0.38 -0.75 4.62 4.27 2baaA1 PHE 242 HB2 -0.04 0.05 0.07 -0.04 3.15 3.19 2baaA1 PHE 242 HB3 -0.02 -0.01 -0.08 -0.04 3.06 2.91 2baaA1 PHE 242 HD2 -0.04 -0.02 -0.12 -0.04 7.28 7.06 2baaA1 PHE 242 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 2baaA1 PHE 242 HZ -0.42 -0.04 -0.06 -0.04 7.32 6.77 2baaA1 ALA 243 H 0.15 0.04 0.03 -0.55 8.40 8.07 2baaA1 ALA 243 HA 0.08 0.28 0.68 -0.75 4.34 4.62 2baaA1 ALA 243 HB3 0.05 0.02 -0.03 -0.04 1.41 1.40