============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 12 0.840 76.263 40.409 25.400 -99.200 -91.000 TYR 22 0.840 65.448 36.105 29.996 -99.200 -91.000 HIS 24 0.900 66.313 41.236 26.092 -99.200 -91.000 TRP 40 1.040 64.297 35.753 19.850 -99.200 -91.000 TRP6 40 1.020 65.992 37.170 19.003 -99.200 -91.000 HIS 51 0.900 51.836 40.676 12.709 -99.200 -91.000 TYR 54 0.840 49.091 51.477 18.851 -99.200 -91.000 TYR 67 0.840 63.836 31.965 15.126 -99.200 -91.000 TYR 77 0.840 54.287 49.594 27.915 -99.200 -91.000 TRP 88 1.040 52.538 64.598 8.889 -99.200 -91.000 TRP6 88 1.020 52.110 63.531 6.819 -99.200 -91.000 TYR 100 0.840 81.168 38.949 23.380 -99.200 -91.000 TRP 109 1.040 60.183 46.690 6.924 -99.200 -91.000 TRP6 109 1.020 61.228 48.725 6.309 -99.200 -91.000 PHE 111 1.000 54.256 50.998 8.374 -99.200 -91.000 HIS 123 0.900 51.147 46.922 1.817 -99.200 -91.000 PHE 124 1.000 57.259 50.048 3.605 -99.200 -91.000 PHE 126 1.000 60.914 47.848 0.130 -99.200 -91.000 PHE 129 1.000 64.762 44.634 1.637 -99.200 -91.000 PHE 171 1.000 58.229 53.534 1.786 -99.200 -91.000 TYR 172 0.840 62.652 59.623 -0.412 -99.200 -91.000 HIS 176 0.900 48.832 63.030 8.974 -99.200 -91.000 TRP 178 1.040 45.965 60.910 16.347 -99.200 -91.000 TRP6 178 1.020 44.288 59.248 16.521 -99.200 -91.000 PHE 187 1.000 52.299 50.842 14.342 -99.200 -91.000 PHE 191 1.000 61.849 42.515 11.580 -99.200 -91.000 PHE 193 1.000 64.600 37.577 12.851 -99.200 -91.000 PHE 208 1.000 58.308 48.699 12.548 -99.200 -91.000 PHE 209 1.000 64.196 53.053 13.549 -99.200 -91.000 PHE 229 1.000 66.029 54.667 22.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h9pA1 ALA 1 HA 0.01 -0.07 0.16 -0.75 4.34 3.68 1h9pA1 ALA 1 HB3 0.03 -0.02 0.06 -0.04 1.41 1.43 1h9pA1 ASP 2 H 0.02 0.07 0.09 -0.55 8.40 8.03 1h9pA1 ASP 2 HA 0.02 0.13 0.67 -0.75 4.63 4.69 1h9pA1 ASP 2 HB2 -0.03 0.08 0.01 -0.04 2.71 2.73 1h9pA1 ASP 2 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 1h9pA1 THR 3 H 0.03 0.04 0.22 -0.55 8.28 8.03 1h9pA1 THR 3 HA 0.07 0.19 0.83 -0.75 4.39 4.73 1h9pA1 THR 3 HB 0.04 -0.14 0.21 -0.04 4.32 4.39 1h9pA1 THR 3 HG23 0.05 0.06 -0.09 -0.04 1.22 1.20 1h9pA1 ILE 4 H 0.13 0.19 0.09 -0.55 8.25 8.11 1h9pA1 ILE 4 HA 0.04 0.41 1.23 -0.75 4.18 5.11 1h9pA1 ILE 4 HB -0.02 -0.04 -0.12 -0.04 1.89 1.67 1h9pA1 ILE 4 HG12 -0.02 0.07 -0.18 -0.04 1.49 1.32 1h9pA1 ILE 4 HG13 -0.08 -0.14 -0.56 -0.04 1.21 0.39 1h9pA1 ILE 4 HG23 -0.19 -0.01 -0.40 -0.04 0.93 0.28 1h9pA1 ILE 4 HD13 -0.51 0.06 -0.13 -0.04 0.88 0.25 1h9pA1 VAL 5 H 0.03 0.65 0.36 -0.55 8.24 8.74 1h9pA1 VAL 5 HA 0.08 0.25 0.99 -0.75 4.13 4.70 1h9pA1 VAL 5 HB -0.01 -0.00 0.14 -0.04 2.12 2.21 1h9pA1 VAL 5 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 1h9pA1 VAL 5 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1h9pA1 ALA 6 H 0.08 0.63 0.34 -0.55 8.40 8.91 1h9pA1 ALA 6 HA 0.03 0.18 0.82 -0.75 4.34 4.62 1h9pA1 ALA 6 HB3 0.03 0.00 -0.19 -0.04 1.41 1.21 1h9pA1 VAL 7 H 0.14 0.67 0.36 -0.55 8.24 8.86 1h9pA1 VAL 7 HA 0.09 0.28 1.03 -0.75 4.13 4.78 1h9pA1 VAL 7 HB 0.27 -0.07 0.21 -0.04 2.12 2.49 1h9pA1 VAL 7 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1h9pA1 VAL 7 HG23 0.21 -0.00 -0.11 -0.04 0.95 1.00 1h9pA1 GLU 8 H 0.01 0.73 0.30 -0.55 8.60 9.10 1h9pA1 GLU 8 HA -0.04 0.22 0.98 -0.75 4.29 4.69 1h9pA1 GLU 8 HB2 -0.05 0.02 -0.13 -0.04 2.09 1.89 1h9pA1 GLU 8 HB3 -0.01 0.01 -0.14 -0.04 1.99 1.81 1h9pA1 GLU 8 HG2 0.02 0.08 -0.10 -0.04 2.34 2.30 1h9pA1 GLU 8 HG3 -0.04 -0.25 0.12 -0.04 2.34 2.13 1h9pA1 LEU 9 H -0.14 0.93 0.32 -0.55 8.37 8.93 1h9pA1 LEU 9 HA -0.61 0.12 0.82 -0.75 4.35 3.93 1h9pA1 LEU 9 HB2 -0.29 -0.18 0.35 -0.04 1.64 1.48 1h9pA1 LEU 9 HB3 -1.17 -0.01 0.06 -0.04 1.64 0.48 1h9pA1 LEU 9 HG -0.20 0.10 -0.08 -0.04 1.64 1.42 1h9pA1 LEU 9 HD13 -0.95 -0.02 -0.10 -0.04 0.93 -0.18 1h9pA1 LEU 9 HD23 -0.47 -0.00 -0.26 -0.04 0.89 0.11 1h9pA1 ASP 10 H -0.21 0.60 0.10 -0.55 8.40 8.35 1h9pA1 ASP 10 HA 0.01 0.10 0.77 -0.75 4.63 4.75 1h9pA1 ASP 10 HB2 -0.36 -0.06 -0.02 -0.04 2.71 2.24 1h9pA1 ASP 10 HB3 -1.24 -0.02 0.14 -0.04 2.70 1.53 1h9pA1 SER 11 H 0.21 0.29 0.12 -0.55 8.46 8.53 1h9pA1 SER 11 HA 0.19 0.06 0.52 -0.75 4.49 4.50 1h9pA1 SER 11 HB2 0.06 0.06 -0.12 -0.04 3.95 3.90 1h9pA1 SER 11 HB3 0.25 -0.05 -0.12 -0.04 3.93 3.98 1h9pA1 TYR 12 H 0.19 0.19 -0.04 -0.55 8.29 8.08 1h9pA1 TYR 12 HA 0.00 0.32 0.98 -0.75 4.56 5.12 1h9pA1 TYR 12 HB2 -0.02 0.15 -0.02 -0.04 3.06 3.13 1h9pA1 TYR 12 HB3 -0.00 -0.13 0.08 -0.04 2.98 2.89 1h9pA1 TYR 12 HD2 -0.11 0.04 -0.45 -0.04 7.15 6.59 1h9pA1 TYR 12 HE2 -0.43 -0.04 -0.09 -0.04 6.85 6.25 1h9pA1 PRO 13 HA 0.05 0.09 0.43 -0.51 4.44 4.50 1h9pA1 PRO 13 HB2 -0.17 -0.04 -0.01 -0.04 2.28 2.02 1h9pA1 PRO 13 HB3 -0.10 0.07 -0.16 -0.04 2.02 1.78 1h9pA1 PRO 13 HG2 -0.50 -0.06 0.08 -0.04 2.03 1.51 1h9pA1 PRO 13 HG3 -0.22 0.08 -0.13 -0.04 2.03 1.72 1h9pA1 PRO 13 HD2 -0.69 0.08 0.16 -0.04 3.68 3.19 1h9pA1 PRO 13 HD3 -0.14 0.22 -0.07 -0.04 3.65 3.63 1h9pA1 ASN 14 H 0.10 0.28 0.07 -0.55 8.53 8.43 1h9pA1 ASN 14 HA 0.14 0.13 0.74 -0.75 4.76 5.01 1h9pA1 ASN 14 HB2 0.09 0.07 0.19 -0.04 2.88 3.19 1h9pA1 ASN 14 HB3 0.08 -0.09 0.12 -0.04 2.79 2.86 1h9pA1 ASN 14 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.88 1h9pA1 ASN 14 HD22 0.07 -0.03 0.00 -0.04 7.74 7.75 1h9pA1 THR 15 H -0.03 0.33 -0.34 -0.55 8.28 7.69 1h9pA1 THR 15 HA -0.07 0.45 0.17 -0.75 4.39 4.19 1h9pA1 THR 15 HB -0.05 0.01 -0.06 -0.04 4.32 4.17 1h9pA1 THR 15 HG23 -0.09 0.04 -0.20 -0.04 1.22 0.93 1h9pA1 ASP 16 H 0.01 0.02 -0.44 -0.55 8.40 7.43 1h9pA1 ASP 16 HA -0.01 0.08 0.38 -0.75 4.63 4.33 1h9pA1 ASP 16 HB2 0.00 0.03 -0.02 -0.04 2.71 2.68 1h9pA1 ASP 16 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1h9pA1 ILE 17 H 0.00 0.40 -0.24 -0.55 8.25 7.87 1h9pA1 ILE 17 HA -0.02 0.25 0.98 -0.75 4.18 4.65 1h9pA1 ILE 17 HB -0.01 0.05 0.17 -0.04 1.89 2.06 1h9pA1 ILE 17 HG12 0.03 -0.04 0.08 -0.04 1.49 1.52 1h9pA1 ILE 17 HG13 0.02 0.00 0.01 -0.04 1.21 1.20 1h9pA1 ILE 17 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.76 1h9pA1 ILE 17 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1h9pA1 GLY 18 H -0.03 0.37 -0.40 -0.55 8.43 7.82 1h9pA1 GLY 18 HA2 -0.05 -0.00 0.27 -0.51 4.01 3.72 1h9pA1 GLY 18 HA3 -0.04 0.10 0.50 -0.51 4.01 4.06 1h9pA1 ASP 19 H -0.03 0.13 -0.57 -0.55 8.40 7.38 1h9pA1 ASP 19 HA -0.15 0.08 0.30 -0.75 4.63 4.11 1h9pA1 ASP 19 HB2 -0.00 0.01 -0.48 -0.04 2.71 2.20 1h9pA1 ASP 19 HB3 -0.02 0.11 -0.14 -0.04 2.70 2.61 1h9pA1 PRO 20 HA -0.33 0.09 0.46 -0.51 4.44 4.15 1h9pA1 PRO 20 HB2 -1.54 -0.02 -0.01 -0.04 2.28 0.67 1h9pA1 PRO 20 HB3 -0.49 0.04 0.05 -0.04 2.02 1.58 1h9pA1 PRO 20 HG2 -1.02 0.21 -0.03 -0.04 2.03 1.14 1h9pA1 PRO 20 HG3 -0.80 0.00 -0.05 -0.04 2.03 1.14 1h9pA1 PRO 20 HD2 -1.24 0.05 0.13 -0.04 3.68 2.58 1h9pA1 PRO 20 HD3 -0.52 0.17 0.10 -0.04 3.65 3.35 1h9pA1 SER 21 H -0.33 0.12 0.06 -0.55 8.46 7.77 1h9pA1 SER 21 HA -0.16 0.11 0.47 -0.75 4.49 4.15 1h9pA1 SER 21 HB2 -0.04 0.00 0.19 -0.04 3.95 4.07 1h9pA1 SER 21 HB3 -0.07 -0.00 0.09 -0.04 3.93 3.90 1h9pA1 TYR 22 H -0.46 0.39 -0.76 -0.55 8.29 6.90 1h9pA1 TYR 22 HA -0.03 0.11 0.50 -0.75 4.56 4.38 1h9pA1 TYR 22 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 1h9pA1 TYR 22 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.96 1h9pA1 TYR 22 HD2 0.05 0.26 -0.28 -0.04 7.15 7.15 1h9pA1 TYR 22 HE2 0.03 -0.02 -0.15 -0.04 6.85 6.67 1h9pA1 PRO 23 HA 0.24 0.16 0.38 -0.51 4.44 4.72 1h9pA1 PRO 23 HB2 -0.01 0.11 0.19 -0.04 2.28 2.53 1h9pA1 PRO 23 HB3 -0.07 -0.01 0.19 -0.04 2.02 2.08 1h9pA1 PRO 23 HG2 -0.09 -0.03 0.18 -0.04 2.03 2.05 1h9pA1 PRO 23 HG3 -0.03 0.27 0.19 -0.04 2.03 2.43 1h9pA1 PRO 23 HD2 0.10 0.05 0.24 -0.04 3.68 4.03 1h9pA1 PRO 23 HD3 0.05 0.10 0.22 -0.04 3.65 3.97 1h9pA1 HIS 24 H 0.28 0.86 0.37 -0.55 8.41 9.37 1h9pA1 HIS 24 HA 0.47 -0.01 0.70 -0.75 4.63 5.03 1h9pA1 HIS 24 HB2 0.19 -0.00 0.13 -0.04 3.26 3.54 1h9pA1 HIS 24 HB3 0.27 0.09 -0.26 -0.04 3.20 3.24 1h9pA1 HIS 24 HD2 0.04 -0.01 -0.26 -0.04 6.97 6.69 1h9pA1 HIS 24 HE1 0.01 -0.06 -0.10 -0.04 7.75 7.56 1h9pA1 ILE 25 H 0.21 0.45 0.31 -0.55 8.25 8.66 1h9pA1 ILE 25 HA -0.19 0.33 1.16 -0.75 4.18 4.72 1h9pA1 ILE 25 HB -0.21 0.05 0.03 -0.04 1.89 1.72 1h9pA1 ILE 25 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1h9pA1 ILE 25 HG13 0.01 -0.00 -0.38 -0.04 1.21 0.80 1h9pA1 ILE 25 HG23 -0.65 -0.03 -0.13 -0.04 0.93 0.08 1h9pA1 ILE 25 HD13 -0.06 -0.03 -0.36 -0.04 0.88 0.40 1h9pA1 GLY 26 H -0.03 0.49 0.39 -0.55 8.43 8.74 1h9pA1 GLY 26 HA2 0.07 0.22 0.85 -0.51 4.01 4.64 1h9pA1 GLY 26 HA3 0.09 0.02 0.36 -0.51 4.01 3.98 1h9pA1 ILE 27 H 0.01 0.49 0.29 -0.55 8.25 8.49 1h9pA1 ILE 27 HA 0.06 0.30 1.03 -0.75 4.18 4.82 1h9pA1 ILE 27 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 1h9pA1 ILE 27 HG12 0.11 0.03 -0.17 -0.04 1.49 1.42 1h9pA1 ILE 27 HG13 0.08 -0.08 -0.34 -0.04 1.21 0.83 1h9pA1 ILE 27 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.81 1h9pA1 ILE 27 HD13 0.16 0.04 -0.33 -0.04 0.88 0.71 1h9pA1 ASP 28 H 0.06 0.83 0.33 -0.55 8.40 9.07 1h9pA1 ASP 28 HA -0.03 0.15 0.92 -0.75 4.63 4.92 1h9pA1 ASP 28 HB2 0.16 -0.12 -0.06 -0.04 2.71 2.65 1h9pA1 ASP 28 HB3 0.13 0.26 -0.20 -0.04 2.70 2.85 1h9pA1 ILE 29 H -0.04 0.32 0.03 -0.55 8.25 8.01 1h9pA1 ILE 29 HA 0.07 0.18 1.02 -0.75 4.18 4.70 1h9pA1 ILE 29 HB 0.00 0.04 0.16 -0.04 1.89 2.05 1h9pA1 ILE 29 HG12 -0.03 -0.07 -0.33 -0.04 1.49 1.02 1h9pA1 ILE 29 HG13 0.18 0.02 -0.11 -0.04 1.21 1.27 1h9pA1 ILE 29 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1h9pA1 ILE 29 HD13 0.11 0.03 -0.14 -0.04 0.88 0.84 1h9pA1 LYS 30 H 0.17 0.77 0.17 -0.55 8.42 8.98 1h9pA1 LYS 30 HA 0.25 -0.05 0.33 -0.75 4.32 4.10 1h9pA1 LYS 30 HB2 0.01 0.20 -0.07 -0.04 1.87 1.97 1h9pA1 LYS 30 HB3 0.02 -0.02 0.22 -0.04 1.79 1.97 1h9pA1 LYS 30 HG2 0.09 -0.14 0.09 -0.04 1.46 1.45 1h9pA1 LYS 30 HG3 0.06 -0.03 -0.17 -0.04 1.46 1.27 1h9pA1 LYS 30 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1h9pA1 LYS 30 HD3 0.04 0.07 -0.01 -0.04 1.68 1.74 1h9pA1 LYS 30 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.82 1h9pA1 LYS 30 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1h9pA1 SER 31 H -0.17 0.06 -0.58 -0.55 8.46 7.22 1h9pA1 SER 31 HA -0.96 0.09 0.40 -0.75 4.49 3.27 1h9pA1 SER 31 HB2 -0.23 0.11 -0.09 -0.04 3.95 3.69 1h9pA1 SER 31 HB3 -0.19 0.05 -0.20 -0.04 3.93 3.54 1h9pA1 ILE 32 H -0.73 0.27 -0.04 -0.55 8.25 7.19 1h9pA1 ILE 32 HA 0.06 0.01 0.20 -0.75 4.18 3.70 1h9pA1 ILE 32 HB 0.07 0.01 0.05 -0.04 1.89 1.97 1h9pA1 ILE 32 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 1h9pA1 ILE 32 HG13 0.11 -0.05 0.01 -0.04 1.21 1.24 1h9pA1 ILE 32 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.71 1h9pA1 ILE 32 HD13 0.05 0.04 -0.03 -0.04 0.88 0.90 1h9pA1 ARG 33 H -0.19 0.06 -0.60 -0.55 8.46 7.17 1h9pA1 ARG 33 HA -0.05 0.11 0.48 -0.75 4.34 4.12 1h9pA1 ARG 33 HB2 -0.10 -0.05 0.05 -0.04 1.90 1.76 1h9pA1 ARG 33 HB3 -0.07 0.04 -0.01 -0.04 1.80 1.72 1h9pA1 ARG 33 HG2 -0.08 -0.01 -0.10 -0.04 1.67 1.44 1h9pA1 ARG 33 HG3 -0.11 -0.01 -0.06 -0.04 1.67 1.45 1h9pA1 ARG 33 HD2 -0.06 -0.08 -0.03 -0.04 3.22 3.01 1h9pA1 ARG 33 HD3 -0.05 0.03 -0.12 -0.04 3.22 3.04 1h9pA1 SER 34 H -0.01 0.23 0.07 -0.55 8.46 8.20 1h9pA1 SER 34 HA -0.06 0.04 0.27 -0.75 4.49 3.99 1h9pA1 SER 34 HB2 0.01 -0.02 -0.10 -0.04 3.95 3.80 1h9pA1 SER 34 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1h9pA1 LYS 35 H -0.22 0.52 0.39 -0.55 8.42 8.56 1h9pA1 LYS 35 HA -0.22 0.13 0.59 -0.75 4.32 4.06 1h9pA1 LYS 35 HB2 -1.26 -0.03 0.06 -0.04 1.87 0.60 1h9pA1 LYS 35 HB3 -1.08 -0.03 0.14 -0.04 1.79 0.79 1h9pA1 LYS 35 HG2 -0.28 -0.06 0.14 -0.04 1.46 1.23 1h9pA1 LYS 35 HG3 -0.43 -0.05 0.02 -0.04 1.46 0.96 1h9pA1 LYS 35 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.53 1h9pA1 LYS 35 HD3 -0.16 0.13 -0.03 -0.04 1.68 1.58 1h9pA1 LYS 35 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.82 1h9pA1 LYS 35 HE3 -0.05 -0.03 0.07 -0.04 2.99 2.94 1h9pA1 SER 36 H -0.13 0.15 -0.06 -0.55 8.46 7.88 1h9pA1 SER 36 HA -0.00 0.11 0.60 -0.75 4.49 4.44 1h9pA1 SER 36 HB2 0.09 0.10 -0.06 -0.04 3.95 4.04 1h9pA1 SER 36 HB3 0.04 -0.13 -0.04 -0.04 3.93 3.75 1h9pA1 THR 37 H 0.04 0.25 0.22 -0.55 8.28 8.24 1h9pA1 THR 37 HA 0.10 0.27 1.06 -0.75 4.39 5.08 1h9pA1 THR 37 HB 0.15 0.03 0.08 -0.04 4.32 4.54 1h9pA1 THR 37 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 1h9pA1 ALA 38 H 0.20 0.47 0.35 -0.55 8.40 8.88 1h9pA1 ALA 38 HA 0.16 0.07 0.73 -0.75 4.34 4.54 1h9pA1 ALA 38 HB3 0.11 -0.01 0.05 -0.04 1.41 1.52 1h9pA1 ARG 39 H 0.13 0.10 0.17 -0.55 8.46 8.32 1h9pA1 ARG 39 HA 0.37 0.19 0.48 -0.75 4.34 4.62 1h9pA1 ARG 39 HB2 -0.23 -0.03 0.14 -0.04 1.90 1.74 1h9pA1 ARG 39 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 1h9pA1 ARG 39 HG2 -0.06 0.03 -0.23 -0.04 1.67 1.36 1h9pA1 ARG 39 HG3 -0.70 0.05 -0.02 -0.04 1.67 0.97 1h9pA1 ARG 39 HD2 -0.35 -0.03 -0.01 -0.04 3.22 2.80 1h9pA1 ARG 39 HD3 -0.14 -0.03 -0.06 -0.04 3.22 2.96 1h9pA1 TRP 40 H 0.45 0.65 0.18 -0.55 7.97 8.70 1h9pA1 TRP 40 HA 0.12 0.11 0.81 -0.75 4.62 4.90 1h9pA1 TRP 40 HB2 0.13 -0.03 -0.17 -0.04 3.23 3.12 1h9pA1 TRP 40 HB3 0.15 0.04 -0.32 -0.04 3.23 3.06 1h9pA1 TRP 40 HD1 0.20 0.04 -0.23 -0.04 7.22 7.19 1h9pA1 TRP 40 HE1 0.43 0.02 -0.24 -0.04 10.20 10.36 1h9pA1 TRP 40 HE3 0.04 0.13 -0.29 -0.04 7.59 7.43 1h9pA1 TRP 40 HZ2 0.50 -0.01 -0.13 -0.04 7.44 7.76 1h9pA1 TRP 40 HZ3 0.01 -0.00 -0.58 -0.04 7.13 6.52 1h9pA1 TRP 40 HH2 0.09 -0.01 -0.13 -0.04 7.19 7.09 1h9pA1 ASN 41 H 0.27 0.22 -0.06 -0.55 8.53 8.42 1h9pA1 ASN 41 HA -0.07 0.10 0.53 -0.75 4.76 4.56 1h9pA1 ASN 41 HB2 0.11 0.02 0.09 -0.04 2.88 3.06 1h9pA1 ASN 41 HB3 -0.02 0.04 0.06 -0.04 2.79 2.83 1h9pA1 ASN 41 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1h9pA1 ASN 41 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 1h9pA1 MET 42 H -0.49 0.49 0.10 -0.55 8.47 8.01 1h9pA1 MET 42 HA -0.89 -0.06 0.23 -0.75 4.52 3.05 1h9pA1 MET 42 HB2 -0.91 0.13 0.11 -0.04 2.15 1.44 1h9pA1 MET 42 HB3 -0.42 0.01 0.10 -0.04 2.03 1.68 1h9pA1 MET 42 HG2 -0.35 -0.09 -0.11 -0.04 2.63 2.04 1h9pA1 MET 42 HG3 -0.99 -0.05 -0.06 -0.04 2.56 1.42 1h9pA1 MET 42 HE3 -0.16 0.04 0.05 -0.04 2.10 1.98 1h9pA1 GLN 43 H -0.33 0.10 0.01 -0.55 8.47 7.70 1h9pA1 GLN 43 HA -0.33 0.23 0.81 -0.75 4.36 4.32 1h9pA1 GLN 43 HB2 -1.98 0.04 0.03 -0.04 2.15 0.19 1h9pA1 GLN 43 HB3 -0.94 -0.07 0.17 -0.04 2.02 1.13 1h9pA1 GLN 43 HG2 -0.45 -0.03 -0.03 -0.04 2.40 1.85 1h9pA1 GLN 43 HG3 -0.30 0.02 -0.00 -0.04 2.39 2.06 1h9pA1 GLN 43 HE21 -0.09 -0.02 -0.05 -0.04 6.97 6.76 1h9pA1 GLN 43 HE22 -0.18 -0.02 -0.07 -0.04 7.69 7.39 1h9pA1 THR 44 H -0.17 0.19 -0.27 -0.55 8.28 7.48 1h9pA1 THR 44 HA 0.01 0.06 0.42 -0.75 4.39 4.12 1h9pA1 THR 44 HB -0.05 0.02 0.10 -0.04 4.32 4.34 1h9pA1 THR 44 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1h9pA1 GLY 45 H 0.05 0.55 0.38 -0.55 8.43 8.87 1h9pA1 GLY 45 HA2 0.03 -0.10 0.38 -0.51 4.01 3.80 1h9pA1 GLY 45 HA3 -0.00 0.15 0.80 -0.51 4.01 4.45 1h9pA1 LYS 46 H -0.02 0.67 0.01 -0.55 8.42 8.53 1h9pA1 LYS 46 HA 0.02 0.11 0.89 -0.75 4.32 4.58 1h9pA1 LYS 46 HB2 -0.10 0.04 0.02 -0.04 1.87 1.80 1h9pA1 LYS 46 HB3 0.04 -0.05 0.07 -0.04 1.79 1.80 1h9pA1 LYS 46 HG2 -0.09 0.09 -0.18 -0.04 1.46 1.24 1h9pA1 LYS 46 HG3 -0.12 -0.01 -0.04 -0.04 1.46 1.26 1h9pA1 LYS 46 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1h9pA1 LYS 46 HD3 -0.01 0.05 -0.16 -0.04 1.68 1.52 1h9pA1 LYS 46 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.87 1h9pA1 LYS 46 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1h9pA1 VAL 47 H 0.04 0.09 0.19 -0.55 8.24 8.01 1h9pA1 VAL 47 HA -0.06 0.21 0.71 -0.75 4.13 4.23 1h9pA1 VAL 47 HB 0.01 -0.07 0.19 -0.04 2.12 2.21 1h9pA1 VAL 47 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1h9pA1 VAL 47 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1h9pA1 GLY 48 H -0.72 0.55 0.47 -0.55 8.43 8.18 1h9pA1 GLY 48 HA2 -0.57 0.30 1.05 -0.51 4.01 4.28 1h9pA1 GLY 48 HA3 -1.30 -0.04 0.38 -0.51 4.01 2.55 1h9pA1 THR 49 H -0.32 0.53 0.42 -0.55 8.28 8.36 1h9pA1 THR 49 HA -0.10 0.23 1.18 -0.75 4.39 4.95 1h9pA1 THR 49 HB -0.09 -0.05 0.09 -0.04 4.32 4.22 1h9pA1 THR 49 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.98 1h9pA1 ALA 50 H -0.35 0.74 0.45 -0.55 8.40 8.69 1h9pA1 ALA 50 HA -0.17 0.38 1.22 -0.75 4.34 5.01 1h9pA1 ALA 50 HB3 -0.95 -0.02 0.02 -0.04 1.41 0.42 1h9pA1 HIS 51 H 0.00 0.54 0.41 -0.55 8.41 8.81 1h9pA1 HIS 51 HA -0.03 0.31 1.18 -0.75 4.63 5.33 1h9pA1 HIS 51 HB2 -0.04 -0.01 -0.03 -0.04 3.26 3.14 1h9pA1 HIS 51 HB3 -0.03 -0.04 0.18 -0.04 3.20 3.26 1h9pA1 HIS 51 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1h9pA1 HIS 51 HE1 -0.03 -0.04 -0.14 -0.04 7.75 7.50 1h9pA1 ILE 52 H -0.34 0.84 0.45 -0.55 8.25 8.66 1h9pA1 ILE 52 HA -0.01 0.32 1.20 -0.75 4.18 4.93 1h9pA1 ILE 52 HB -0.07 -0.08 0.16 -0.04 1.89 1.86 1h9pA1 ILE 52 HG12 0.29 -0.00 -0.04 -0.04 1.49 1.70 1h9pA1 ILE 52 HG13 0.09 0.04 -0.16 -0.04 1.21 1.13 1h9pA1 ILE 52 HG23 0.37 0.03 -0.10 -0.04 0.93 1.18 1h9pA1 ILE 52 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1h9pA1 SER 53 H 0.00 0.50 0.37 -0.55 8.46 8.79 1h9pA1 SER 53 HA -0.13 0.28 1.16 -0.75 4.49 5.04 1h9pA1 SER 53 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 1h9pA1 SER 53 HB3 -0.07 -0.02 -0.14 -0.04 3.93 3.66 1h9pA1 TYR 54 H -0.31 0.57 0.44 -0.55 8.29 8.43 1h9pA1 TYR 54 HA -0.22 0.17 0.71 -0.75 4.56 4.46 1h9pA1 TYR 54 HB2 -0.37 0.10 -0.14 -0.04 3.06 2.61 1h9pA1 TYR 54 HB3 -1.55 -0.01 -0.03 -0.04 2.98 1.36 1h9pA1 TYR 54 HD2 -0.19 0.02 -0.35 -0.04 7.15 6.59 1h9pA1 TYR 54 HE2 -0.04 0.14 -0.12 -0.04 6.85 6.79 1h9pA1 ASN 55 H -0.86 0.21 0.26 -0.55 8.53 7.60 1h9pA1 ASN 55 HA -0.26 0.33 1.04 -0.75 4.76 5.11 1h9pA1 ASN 55 HB2 -0.14 0.07 0.18 -0.04 2.88 2.95 1h9pA1 ASN 55 HB3 -0.19 0.08 -0.06 -0.04 2.79 2.57 1h9pA1 ASN 55 HD21 -0.14 0.04 0.05 -0.04 7.03 6.94 1h9pA1 ASN 55 HD22 -0.15 0.09 -0.02 -0.04 7.74 7.62 1h9pA1 SER 56 H -0.08 0.93 0.45 -0.55 8.46 9.22 1h9pA1 SER 56 HA -0.21 0.01 0.46 -0.75 4.49 4.00 1h9pA1 SER 56 HB2 -0.17 0.05 0.16 -0.04 3.95 3.95 1h9pA1 SER 56 HB3 0.14 0.09 0.25 -0.04 3.93 4.37 1h9pA1 VAL 57 H -0.14 -0.03 -0.35 -0.55 8.24 7.18 1h9pA1 VAL 57 HA -0.05 0.24 0.77 -0.75 4.13 4.33 1h9pA1 VAL 57 HB -0.07 -0.09 0.10 -0.04 2.12 2.02 1h9pA1 VAL 57 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 1h9pA1 VAL 57 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 1h9pA1 ALA 58 H -0.18 0.00 0.06 -0.55 8.40 7.74 1h9pA1 ALA 58 HA -0.09 0.14 0.48 -0.75 4.34 4.11 1h9pA1 ALA 58 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.32 1h9pA1 LYS 59 H -0.35 0.36 -0.11 -0.55 8.42 7.76 1h9pA1 LYS 59 HA -0.30 -0.02 0.31 -0.75 4.32 3.55 1h9pA1 LYS 59 HB2 -0.07 0.17 -0.17 -0.04 1.87 1.76 1h9pA1 LYS 59 HB3 -0.00 -0.11 -0.12 -0.04 1.79 1.52 1h9pA1 LYS 59 HG2 -0.07 -0.14 0.02 -0.04 1.46 1.23 1h9pA1 LYS 59 HG3 -0.12 0.13 -0.44 -0.04 1.46 0.99 1h9pA1 LYS 59 HD2 -0.06 0.03 -0.09 -0.04 1.69 1.53 1h9pA1 LYS 59 HD3 -0.06 -0.15 -0.02 -0.04 1.68 1.41 1h9pA1 LYS 59 HE2 -0.07 0.15 0.08 -0.04 2.99 3.12 1h9pA1 LYS 59 HE3 -0.06 -0.07 0.03 -0.04 2.99 2.85 1h9pA1 ARG 60 H -0.25 0.05 -0.09 -0.55 8.46 7.62 1h9pA1 ARG 60 HA 0.04 0.18 0.89 -0.75 4.34 4.70 1h9pA1 ARG 60 HB2 -0.04 0.15 -0.22 -0.04 1.90 1.75 1h9pA1 ARG 60 HB3 -0.05 -0.09 0.03 -0.04 1.80 1.64 1h9pA1 ARG 60 HG2 0.03 -0.01 -0.28 -0.04 1.67 1.36 1h9pA1 ARG 60 HG3 0.02 -0.01 -0.21 -0.04 1.67 1.42 1h9pA1 ARG 60 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 1h9pA1 ARG 60 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.06 1h9pA1 LEU 61 H 0.20 0.48 0.24 -0.55 8.37 8.74 1h9pA1 LEU 61 HA 0.26 0.15 0.75 -0.75 4.35 4.76 1h9pA1 LEU 61 HB2 0.13 -0.05 0.09 -0.04 1.64 1.77 1h9pA1 LEU 61 HB3 0.20 0.03 0.19 -0.04 1.64 2.02 1h9pA1 LEU 61 HG 0.18 0.02 -0.24 -0.04 1.64 1.55 1h9pA1 LEU 61 HD13 0.24 0.02 -0.04 -0.04 0.93 1.11 1h9pA1 LEU 61 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.87 1h9pA1 SER 62 H 0.10 0.54 0.48 -0.55 8.46 9.04 1h9pA1 SER 62 HA 0.09 0.31 1.18 -0.75 4.49 5.32 1h9pA1 SER 62 HB2 0.06 -0.04 0.09 -0.04 3.95 4.01 1h9pA1 SER 62 HB3 0.07 -0.02 0.08 -0.04 3.93 4.01 1h9pA1 ALA 63 H 0.07 0.45 0.38 -0.55 8.40 8.75 1h9pA1 ALA 63 HA 0.06 0.38 0.96 -0.75 4.34 4.99 1h9pA1 ALA 63 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 1h9pA1 VAL 64 H 0.05 0.51 0.42 -0.55 8.24 8.67 1h9pA1 VAL 64 HA 0.01 0.35 1.12 -0.75 4.13 4.86 1h9pA1 VAL 64 HB 0.04 -0.03 -0.04 -0.04 2.12 2.05 1h9pA1 VAL 64 HG13 0.06 0.00 0.06 -0.04 0.97 1.05 1h9pA1 VAL 64 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1h9pA1 VAL 65 H -0.03 0.71 0.42 -0.55 8.24 8.79 1h9pA1 VAL 65 HA -0.09 0.43 1.23 -0.75 4.13 4.94 1h9pA1 VAL 65 HB -0.19 -0.04 0.12 -0.04 2.12 1.97 1h9pA1 VAL 65 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 1h9pA1 VAL 65 HG23 -0.33 -0.01 -0.18 -0.04 0.95 0.39 1h9pA1 SER 66 H -0.14 0.53 0.44 -0.55 8.46 8.74 1h9pA1 SER 66 HA 0.03 0.24 0.93 -0.75 4.49 4.93 1h9pA1 SER 66 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 1h9pA1 SER 66 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.72 1h9pA1 TYR 67 H 0.16 0.49 0.20 -0.55 8.29 8.59 1h9pA1 TYR 67 HA -0.01 0.19 0.84 -0.75 4.56 4.82 1h9pA1 TYR 67 HB2 0.04 0.06 -0.02 -0.04 3.06 3.09 1h9pA1 TYR 67 HB3 0.01 0.03 0.01 -0.04 2.98 2.99 1h9pA1 TYR 67 HD2 0.05 0.11 -0.29 -0.04 7.15 6.97 1h9pA1 TYR 67 HE2 0.25 0.07 -0.17 -0.04 6.85 6.95 1h9pA1 THR 68 H 0.10 0.17 0.14 -0.55 8.28 8.14 1h9pA1 THR 68 HA 0.04 -0.03 0.35 -0.75 4.39 4.00 1h9pA1 THR 68 HB 0.03 0.00 0.13 -0.04 4.32 4.45 1h9pA1 THR 68 HG23 0.05 0.02 0.04 -0.04 1.22 1.28 1h9pA1 GLY 69 H 0.03 0.05 0.18 -0.55 8.43 8.14 1h9pA1 GLY 69 HA2 0.03 -0.04 0.35 -0.51 4.01 3.83 1h9pA1 GLY 69 HA3 0.03 0.01 0.38 -0.51 4.01 3.91 1h9pA1 SER 70 H 0.06 0.25 -0.06 -0.55 8.46 8.17 1h9pA1 SER 70 HA 0.04 -0.03 0.53 -0.75 4.49 4.28 1h9pA1 SER 70 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 1h9pA1 SER 70 HB3 0.04 0.13 -0.11 -0.04 3.93 3.95 1h9pA1 SER 71 H 0.05 0.07 0.13 -0.55 8.46 8.17 1h9pA1 SER 71 HA 0.05 -0.03 0.39 -0.75 4.49 4.15 1h9pA1 SER 71 HB2 0.04 -0.03 0.16 -0.04 3.95 4.08 1h9pA1 SER 71 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1h9pA1 SER 72 H 0.06 0.03 0.22 -0.55 8.46 8.23 1h9pA1 SER 72 HA 0.13 0.28 1.06 -0.75 4.49 5.20 1h9pA1 SER 72 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 1h9pA1 SER 72 HB3 0.04 0.06 0.03 -0.04 3.93 4.02 1h9pA1 THR 73 H 0.10 0.70 0.43 -0.55 8.28 8.95 1h9pA1 THR 73 HA 0.11 0.17 0.95 -0.75 4.39 4.87 1h9pA1 THR 73 HB 0.07 -0.10 0.14 -0.04 4.32 4.39 1h9pA1 THR 73 HG23 0.15 0.03 -0.17 -0.04 1.22 1.20 1h9pA1 THR 74 H 0.07 0.24 0.22 -0.55 8.28 8.26 1h9pA1 THR 74 HA 0.03 0.34 1.18 -0.75 4.39 5.18 1h9pA1 THR 74 HB 0.04 0.01 0.06 -0.04 4.32 4.38 1h9pA1 THR 74 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1h9pA1 VAL 75 H 0.05 0.55 0.34 -0.55 8.24 8.63 1h9pA1 VAL 75 HA 0.07 0.10 0.60 -0.75 4.13 4.14 1h9pA1 VAL 75 HB 0.06 0.06 -0.32 -0.04 2.12 1.88 1h9pA1 VAL 75 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1h9pA1 VAL 75 HG23 0.08 0.05 -0.25 -0.04 0.95 0.79 1h9pA1 SER 76 H 0.09 0.26 0.18 -0.55 8.46 8.45 1h9pA1 SER 76 HA 0.11 0.39 1.05 -0.75 4.49 5.29 1h9pA1 SER 76 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.91 1h9pA1 SER 76 HB3 0.07 0.02 -0.03 -0.04 3.93 3.95 1h9pA1 TYR 77 H 0.16 0.55 0.21 -0.55 8.29 8.66 1h9pA1 TYR 77 HA 0.04 0.10 0.70 -0.75 4.56 4.64 1h9pA1 TYR 77 HB2 0.05 0.04 -0.22 -0.04 3.06 2.89 1h9pA1 TYR 77 HB3 0.06 -0.06 0.01 -0.04 2.98 2.95 1h9pA1 TYR 77 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.05 1h9pA1 TYR 77 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1h9pA1 ASP 78 H -0.30 0.16 0.15 -0.55 8.40 7.86 1h9pA1 ASP 78 HA -0.10 0.17 0.85 -0.75 4.63 4.79 1h9pA1 ASP 78 HB2 -0.20 -0.04 0.22 -0.04 2.71 2.65 1h9pA1 ASP 78 HB3 -0.13 0.06 0.09 -0.04 2.70 2.67 1h9pA1 VAL 79 H -0.02 0.52 0.27 -0.55 8.24 8.46 1h9pA1 VAL 79 HA -0.10 0.05 0.51 -0.75 4.13 3.84 1h9pA1 VAL 79 HB -0.17 0.18 -0.20 -0.04 2.12 1.89 1h9pA1 VAL 79 HG13 0.12 0.01 -0.19 -0.04 0.97 0.86 1h9pA1 VAL 79 HG23 0.06 -0.03 -0.27 -0.04 0.95 0.67 1h9pA1 ASP 80 H -0.02 0.22 0.09 -0.55 8.40 8.14 1h9pA1 ASP 80 HA 0.07 0.12 0.70 -0.75 4.63 4.76 1h9pA1 ASP 80 HB2 -0.05 0.10 0.12 -0.04 2.71 2.85 1h9pA1 ASP 80 HB3 -0.05 0.00 0.23 -0.04 2.70 2.84 1h9pA1 LEU 81 H 0.11 0.28 0.10 -0.55 8.37 8.31 1h9pA1 LEU 81 HA -0.06 0.07 0.26 -0.75 4.35 3.86 1h9pA1 LEU 81 HB2 -0.25 0.01 -0.01 -0.04 1.64 1.34 1h9pA1 LEU 81 HB3 -0.11 0.03 -0.00 -0.04 1.64 1.52 1h9pA1 LEU 81 HG -0.93 0.06 -0.03 -0.04 1.64 0.69 1h9pA1 LEU 81 HD13 -0.38 0.01 -0.09 -0.04 0.93 0.43 1h9pA1 LEU 81 HD23 -0.07 -0.00 -0.12 -0.04 0.89 0.65 1h9pA1 ASN 82 H -0.18 0.03 -0.52 -0.55 8.53 7.32 1h9pA1 ASN 82 HA -0.20 0.18 0.34 -0.75 4.76 4.33 1h9pA1 ASN 82 HB2 -0.45 -0.02 -0.05 -0.04 2.88 2.32 1h9pA1 ASN 82 HB3 -0.56 0.03 -0.04 -0.04 2.79 2.19 1h9pA1 ASN 82 HD21 -2.14 -0.01 0.01 -0.04 7.03 4.84 1h9pA1 ASN 82 HD22 -1.02 0.03 -0.00 -0.04 7.74 6.71 1h9pA1 ASN 83 H -0.09 0.45 -0.25 -0.55 8.53 8.10 1h9pA1 ASN 83 HA -0.03 0.09 0.50 -0.75 4.76 4.56 1h9pA1 ASN 83 HB2 -0.02 0.06 0.04 -0.04 2.88 2.92 1h9pA1 ASN 83 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.76 1h9pA1 ASN 83 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.87 1h9pA1 ASN 83 HD22 -0.04 0.06 -0.09 -0.04 7.74 7.63 1h9pA1 VAL 84 H -0.02 0.06 -0.34 -0.55 8.24 7.39 1h9pA1 VAL 84 HA 0.02 0.18 0.73 -0.75 4.13 4.30 1h9pA1 VAL 84 HB 0.01 -0.04 0.05 -0.04 2.12 2.09 1h9pA1 VAL 84 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1h9pA1 VAL 84 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 1h9pA1 LEU 85 H -0.00 0.41 0.07 -0.55 8.37 8.30 1h9pA1 LEU 85 HA 0.04 0.11 0.53 -0.75 4.35 4.27 1h9pA1 LEU 85 HB2 0.03 0.01 -0.06 -0.04 1.64 1.58 1h9pA1 LEU 85 HB3 0.04 0.10 -0.10 -0.04 1.64 1.64 1h9pA1 LEU 85 HG 0.00 -0.10 -0.09 -0.04 1.64 1.42 1h9pA1 LEU 85 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1h9pA1 LEU 85 HD23 0.01 -0.00 -0.24 -0.04 0.89 0.62 1h9pA1 PRO 86 HA 0.10 0.11 0.46 -0.51 4.44 4.61 1h9pA1 PRO 86 HB2 0.14 -0.08 0.10 -0.04 2.28 2.39 1h9pA1 PRO 86 HB3 0.09 0.05 0.10 -0.04 2.02 2.22 1h9pA1 PRO 86 HG2 0.11 0.17 -0.08 -0.04 2.03 2.19 1h9pA1 PRO 86 HG3 0.08 -0.06 0.10 -0.04 2.03 2.10 1h9pA1 PRO 86 HD2 0.05 0.05 0.08 -0.04 3.68 3.83 1h9pA1 PRO 86 HD3 0.06 0.18 0.13 -0.04 3.65 3.98 1h9pA1 GLU 87 H 0.18 0.09 0.11 -0.55 8.60 8.44 1h9pA1 GLU 87 HA 0.19 0.06 0.30 -0.75 4.29 4.09 1h9pA1 GLU 87 HB2 0.27 -0.07 0.13 -0.04 2.09 2.38 1h9pA1 GLU 87 HB3 0.19 0.10 0.06 -0.04 1.99 2.30 1h9pA1 GLU 87 HG2 0.29 0.00 -0.19 -0.04 2.34 2.40 1h9pA1 GLU 87 HG3 0.23 -0.00 0.01 -0.04 2.34 2.53 1h9pA1 TRP 88 H 0.34 0.06 -0.11 -0.55 7.97 7.71 1h9pA1 TRP 88 HA 0.13 0.29 1.04 -0.75 4.62 5.32 1h9pA1 TRP 88 HB2 -0.00 -0.07 0.10 -0.04 3.23 3.21 1h9pA1 TRP 88 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.17 1h9pA1 TRP 88 HD1 -0.06 -0.06 -0.05 -0.04 7.22 7.01 1h9pA1 TRP 88 HE1 -0.44 -0.01 -0.04 -0.04 10.20 9.67 1h9pA1 TRP 88 HE3 -0.00 0.02 -0.37 -0.04 7.59 7.20 1h9pA1 TRP 88 HZ2 -0.37 -0.01 -0.03 -0.04 7.44 6.99 1h9pA1 TRP 88 HZ3 0.02 0.12 -0.20 -0.04 7.13 7.03 1h9pA1 TRP 88 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.09 1h9pA1 VAL 89 H 0.22 0.66 0.36 -0.55 8.24 8.93 1h9pA1 VAL 89 HA 0.10 0.12 0.92 -0.75 4.13 4.52 1h9pA1 VAL 89 HB -0.01 0.10 0.10 -0.04 2.12 2.28 1h9pA1 VAL 89 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.55 1h9pA1 VAL 89 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1h9pA1 ARG 90 H -0.02 0.64 0.23 -0.55 8.46 8.76 1h9pA1 ARG 90 HA 0.01 0.16 0.83 -0.75 4.34 4.58 1h9pA1 ARG 90 HB2 -0.03 0.00 0.01 -0.04 1.90 1.84 1h9pA1 ARG 90 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.69 1h9pA1 ARG 90 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.67 1h9pA1 ARG 90 HG3 -0.01 -0.15 -0.08 -0.04 1.67 1.39 1h9pA1 ARG 90 HD2 -0.06 0.12 0.02 -0.04 3.22 3.26 1h9pA1 ARG 90 HD3 -0.06 0.02 -0.07 -0.04 3.22 3.07 1h9pA1 VAL 91 H -0.06 0.20 0.20 -0.55 8.24 8.03 1h9pA1 VAL 91 HA -0.46 0.29 1.14 -0.75 4.13 4.36 1h9pA1 VAL 91 HB -0.16 0.05 0.11 -0.04 2.12 2.07 1h9pA1 VAL 91 HG13 -0.50 -0.01 -0.14 -0.04 0.97 0.27 1h9pA1 VAL 91 HG23 -0.36 -0.01 -0.02 -0.04 0.95 0.52 1h9pA1 GLY 92 H -0.82 0.59 0.39 -0.55 8.43 8.05 1h9pA1 GLY 92 HA2 0.11 0.10 0.73 -0.51 4.01 4.45 1h9pA1 GLY 92 HA3 -0.44 0.05 0.36 -0.51 4.01 3.46 1h9pA1 LEU 93 H -0.31 0.54 0.39 -0.55 8.37 8.45 1h9pA1 LEU 93 HA -0.22 0.34 1.10 -0.75 4.35 4.82 1h9pA1 LEU 93 HB2 -0.58 -0.07 0.14 -0.04 1.64 1.09 1h9pA1 LEU 93 HB3 -0.55 0.04 0.10 -0.04 1.64 1.20 1h9pA1 LEU 93 HG -1.88 -0.06 -0.21 -0.04 1.64 -0.55 1h9pA1 LEU 93 HD13 -1.13 -0.01 -0.05 -0.04 0.93 -0.30 1h9pA1 LEU 93 HD23 -0.93 0.02 0.03 -0.04 0.89 -0.02 1h9pA1 SER 94 H -0.10 0.48 0.36 -0.55 8.46 8.66 1h9pA1 SER 94 HA -0.11 0.29 1.10 -0.75 4.49 5.02 1h9pA1 SER 94 HB2 -0.28 0.07 0.04 -0.04 3.95 3.74 1h9pA1 SER 94 HB3 -0.45 -0.07 -0.22 -0.04 3.93 3.14 1h9pA1 ALA 95 H -0.12 0.51 0.33 -0.55 8.40 8.58 1h9pA1 ALA 95 HA -0.08 0.16 0.63 -0.75 4.34 4.30 1h9pA1 ALA 95 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.32 1h9pA1 THR 96 H -0.03 0.38 0.30 -0.55 8.28 8.38 1h9pA1 THR 96 HA -0.04 0.27 0.90 -0.75 4.39 4.77 1h9pA1 THR 96 HB -0.04 -0.15 0.23 -0.04 4.32 4.33 1h9pA1 THR 96 HG23 -0.07 -0.01 -0.31 -0.04 1.22 0.79 1h9pA1 THR 97 H -0.02 0.60 0.44 -0.55 8.28 8.74 1h9pA1 THR 97 HA 0.01 0.15 0.56 -0.75 4.39 4.35 1h9pA1 THR 97 HB 0.01 0.06 0.19 -0.04 4.32 4.54 1h9pA1 THR 97 HG23 0.01 0.06 -0.08 -0.04 1.22 1.17 1h9pA1 GLY 98 H -0.01 0.55 0.05 -0.55 8.43 8.48 1h9pA1 GLY 98 HA2 -0.02 0.19 0.98 -0.51 4.01 4.64 1h9pA1 GLY 98 HA3 -0.03 -0.05 0.42 -0.51 4.01 3.84 1h9pA1 LEU 99 H 0.00 0.12 0.17 -0.55 8.37 8.12 1h9pA1 LEU 99 HA -0.05 0.10 0.50 -0.75 4.35 4.14 1h9pA1 LEU 99 HB2 0.17 -0.05 0.17 -0.04 1.64 1.88 1h9pA1 LEU 99 HB3 -0.12 0.05 0.01 -0.04 1.64 1.55 1h9pA1 LEU 99 HG -0.02 0.04 0.05 -0.04 1.64 1.67 1h9pA1 LEU 99 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1h9pA1 LEU 99 HD23 0.06 0.01 0.02 -0.04 0.89 0.95 1h9pA1 TYR 100 H 0.23 -0.02 0.02 -0.55 8.29 7.97 1h9pA1 TYR 100 HA -0.02 0.13 0.66 -0.75 4.56 4.57 1h9pA1 TYR 100 HB2 -0.14 -0.09 0.01 -0.04 3.06 2.81 1h9pA1 TYR 100 HB3 0.01 0.21 0.10 -0.04 2.98 3.26 1h9pA1 TYR 100 HD2 -0.05 -0.10 0.04 -0.04 7.15 6.99 1h9pA1 TYR 100 HE2 0.02 -0.03 -0.00 -0.04 6.85 6.80 1h9pA1 LYS 101 H 0.07 0.12 0.14 -0.55 8.42 8.19 1h9pA1 LYS 101 HA 0.04 0.31 1.01 -0.75 4.32 4.93 1h9pA1 LYS 101 HB2 0.02 -0.02 -0.16 -0.04 1.87 1.67 1h9pA1 LYS 101 HB3 0.01 -0.01 -0.43 -0.04 1.79 1.32 1h9pA1 LYS 101 HG2 0.01 -0.11 0.02 -0.04 1.46 1.33 1h9pA1 LYS 101 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.26 1h9pA1 LYS 101 HD2 -0.00 0.46 -0.24 -0.04 1.69 1.87 1h9pA1 LYS 101 HD3 -0.02 -0.08 -0.12 -0.04 1.68 1.42 1h9pA1 LYS 101 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1h9pA1 LYS 101 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1h9pA1 GLU 102 H 0.04 0.34 0.19 -0.55 8.60 8.63 1h9pA1 GLU 102 HA 0.06 0.12 0.61 -0.75 4.29 4.32 1h9pA1 GLU 102 HB2 0.09 0.02 0.04 -0.04 2.09 2.19 1h9pA1 GLU 102 HB3 0.08 0.05 0.00 -0.04 1.99 2.08 1h9pA1 GLU 102 HG2 0.07 0.33 -0.31 -0.04 2.34 2.38 1h9pA1 GLU 102 HG3 0.08 0.04 -0.48 -0.04 2.34 1.94 1h9pA1 THR 103 H 0.06 0.56 0.44 -0.55 8.28 8.80 1h9pA1 THR 103 HA 0.04 0.14 0.72 -0.75 4.39 4.54 1h9pA1 THR 103 HB 0.05 -0.00 0.11 -0.04 4.32 4.43 1h9pA1 THR 103 HG23 0.04 0.03 0.04 -0.04 1.22 1.29 1h9pA1 ASN 104 H 0.03 0.17 0.01 -0.55 8.53 8.19 1h9pA1 ASN 104 HA 0.11 0.18 0.72 -0.75 4.76 5.03 1h9pA1 ASN 104 HB2 -0.00 -0.14 0.11 -0.04 2.88 2.80 1h9pA1 ASN 104 HB3 0.00 0.03 0.09 -0.04 2.79 2.86 1h9pA1 ASN 104 HD21 0.08 -0.10 -0.18 -0.04 7.03 6.79 1h9pA1 ASN 104 HD22 0.10 -0.01 -0.08 -0.04 7.74 7.71 1h9pA1 THR 105 H 0.12 0.48 -0.00 -0.55 8.28 8.33 1h9pA1 THR 105 HA 0.02 0.25 0.79 -0.75 4.39 4.69 1h9pA1 THR 105 HB 0.11 -0.04 0.13 -0.04 4.32 4.48 1h9pA1 THR 105 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.03 1h9pA1 ILE 106 H -0.03 0.83 0.40 -0.55 8.25 8.91 1h9pA1 ILE 106 HA 0.22 0.25 1.08 -0.75 4.18 4.97 1h9pA1 ILE 106 HB -0.24 -0.07 0.19 -0.04 1.89 1.73 1h9pA1 ILE 106 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.23 1h9pA1 ILE 106 HG13 -0.29 -0.01 -0.07 -0.04 1.21 0.80 1h9pA1 ILE 106 HG23 0.16 -0.00 -0.08 -0.04 0.93 0.98 1h9pA1 ILE 106 HD13 0.02 0.04 -0.18 -0.04 0.88 0.72 1h9pA1 LEU 107 H 0.27 0.54 0.23 -0.55 8.37 8.86 1h9pA1 LEU 107 HA 0.28 0.08 0.73 -0.75 4.35 4.68 1h9pA1 LEU 107 HB2 0.18 -0.01 -0.00 -0.04 1.64 1.76 1h9pA1 LEU 107 HB3 0.16 0.05 0.03 -0.04 1.64 1.84 1h9pA1 LEU 107 HG 0.14 -0.02 -0.24 -0.04 1.64 1.48 1h9pA1 LEU 107 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 1h9pA1 LEU 107 HD23 0.12 -0.01 -0.22 -0.04 0.89 0.74 1h9pA1 SER 108 H 0.40 0.25 0.27 -0.55 8.46 8.84 1h9pA1 SER 108 HA 0.27 0.22 0.48 -0.75 4.49 4.70 1h9pA1 SER 108 HB2 0.19 0.10 0.21 -0.04 3.95 4.41 1h9pA1 SER 108 HB3 0.17 0.15 -0.09 -0.04 3.93 4.12 1h9pA1 TRP 109 H 0.43 0.53 0.29 -0.55 7.97 8.67 1h9pA1 TRP 109 HA 0.33 0.30 0.95 -0.75 4.62 5.45 1h9pA1 TRP 109 HB2 0.42 0.06 -0.12 -0.04 3.23 3.55 1h9pA1 TRP 109 HB3 0.54 -0.07 0.00 -0.04 3.23 3.66 1h9pA1 TRP 109 HD1 0.26 0.20 0.13 -0.04 7.22 7.76 1h9pA1 TRP 109 HE1 0.21 -0.03 -0.07 -0.04 10.20 10.27 1h9pA1 TRP 109 HE3 0.26 -0.04 -0.13 -0.04 7.59 7.64 1h9pA1 TRP 109 HZ2 0.25 -0.02 -0.24 -0.04 7.44 7.38 1h9pA1 TRP 109 HZ3 0.02 -0.01 -0.24 -0.04 7.13 6.86 1h9pA1 TRP 109 HH2 0.08 0.04 -0.03 -0.04 7.19 7.24 1h9pA1 SER 110 H 0.31 0.73 0.51 -0.55 8.46 9.45 1h9pA1 SER 110 HA -0.26 0.23 1.10 -0.75 4.49 4.80 1h9pA1 SER 110 HB2 -0.03 0.07 0.19 -0.04 3.95 4.14 1h9pA1 SER 110 HB3 0.04 -0.06 0.03 -0.04 3.93 3.89 1h9pA1 PHE 111 H -0.75 0.66 0.47 -0.55 8.34 8.17 1h9pA1 PHE 111 HA -0.32 0.27 1.02 -0.75 4.62 4.84 1h9pA1 PHE 111 HB2 -0.70 0.04 -0.10 -0.04 3.15 2.35 1h9pA1 PHE 111 HB3 -2.12 -0.06 0.03 -0.04 3.06 0.87 1h9pA1 PHE 111 HD2 -0.22 -0.03 -0.13 -0.04 7.28 6.86 1h9pA1 PHE 111 HE2 -0.00 -0.02 -0.14 -0.04 7.38 7.17 1h9pA1 PHE 111 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 1h9pA1 THR 112 H -0.93 0.65 0.47 -0.55 8.28 7.93 1h9pA1 THR 112 HA -0.31 0.33 1.15 -0.75 4.39 4.81 1h9pA1 THR 112 HB -0.26 -0.07 0.13 -0.04 4.32 4.08 1h9pA1 THR 112 HG23 -0.17 0.00 -0.11 -0.04 1.22 0.90 1h9pA1 SER 113 H -0.17 0.64 0.43 -0.55 8.46 8.82 1h9pA1 SER 113 HA -0.06 0.30 1.15 -0.75 4.49 5.13 1h9pA1 SER 113 HB2 0.18 0.06 0.05 -0.04 3.95 4.20 1h9pA1 SER 113 HB3 0.14 -0.04 -0.04 -0.04 3.93 3.95 1h9pA1 LYS 114 H 0.03 0.67 0.44 -0.55 8.42 9.00 1h9pA1 LYS 114 HA -0.01 0.32 1.09 -0.75 4.32 4.96 1h9pA1 LYS 114 HB2 -0.02 -0.11 0.08 -0.04 1.87 1.77 1h9pA1 LYS 114 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 1h9pA1 LYS 114 HG2 -0.04 0.10 -0.07 -0.04 1.46 1.41 1h9pA1 LYS 114 HG3 -0.07 -0.10 -0.36 -0.04 1.46 0.89 1h9pA1 LYS 114 HD2 -0.06 -0.06 -0.10 -0.04 1.69 1.43 1h9pA1 LYS 114 HD3 -0.05 0.05 -0.09 -0.04 1.68 1.56 1h9pA1 LYS 114 HE2 -0.07 0.04 -0.09 -0.04 2.99 2.83 1h9pA1 LYS 114 HE3 -0.10 -0.04 -0.12 -0.04 2.99 2.69 1h9pA1 LEU 115 H -0.04 0.75 0.23 -0.55 8.37 8.76 1h9pA1 LEU 115 HA -0.06 0.14 1.02 -0.75 4.35 4.70 1h9pA1 LEU 115 HB2 -0.12 0.15 -0.11 -0.04 1.64 1.52 1h9pA1 LEU 115 HB3 -0.14 -0.06 0.13 -0.04 1.64 1.54 1h9pA1 LEU 115 HG -0.29 -0.07 -0.28 -0.04 1.64 0.95 1h9pA1 LEU 115 HD13 -0.37 0.01 -0.14 -0.04 0.93 0.39 1h9pA1 LEU 115 HD23 -0.58 0.02 -0.22 -0.04 0.89 0.08 1h9pA1 LYS 116 H -0.09 0.71 0.34 -0.55 8.42 8.82 1h9pA1 LYS 116 HA -0.08 0.06 1.09 -0.75 4.32 4.63 1h9pA1 LYS 116 HB2 -0.05 0.04 -0.03 -0.04 1.87 1.79 1h9pA1 LYS 116 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.81 1h9pA1 LYS 116 HG2 -0.06 0.00 -0.16 -0.04 1.46 1.21 1h9pA1 LYS 116 HG3 -0.05 -0.01 -0.08 -0.04 1.46 1.27 1h9pA1 LYS 116 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.61 1h9pA1 LYS 116 HD3 -0.03 0.03 -0.11 -0.04 1.68 1.53 1h9pA1 LYS 116 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 1h9pA1 LYS 116 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1h9pA1 THR 117 H -0.09 0.19 0.17 -0.55 8.28 8.01 1h9pA1 THR 117 HA -0.14 0.12 0.78 -0.75 4.39 4.40 1h9pA1 ASP 122 HA -0.02 -0.05 0.33 -0.75 4.63 4.14 1h9pA1 ALA 123 H -0.04 -0.04 0.08 -0.55 8.40 7.86 1h9pA1 ALA 123 HA -0.05 0.04 0.43 -0.75 4.34 4.01 1h9pA1 ALA 123 HB3 -0.03 0.07 0.07 -0.04 1.41 1.49 1h9pA1 ASN 124 H -0.05 0.44 0.35 -0.55 8.53 8.73 1h9pA1 ASN 124 HA 0.01 0.09 0.58 -0.75 4.76 4.69 1h9pA1 ASN 124 HB2 -0.05 0.02 0.20 -0.04 2.88 3.01 1h9pA1 ASN 124 HB3 0.02 0.02 0.11 -0.04 2.79 2.90 1h9pA1 ASN 124 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 1h9pA1 ASN 124 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 1h9pA1 SER 125 H 0.03 0.24 0.28 -0.55 8.46 8.46 1h9pA1 SER 125 HA 0.02 0.21 0.75 -0.75 4.49 4.72 1h9pA1 SER 125 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1h9pA1 SER 125 HB3 -0.01 0.07 -0.18 -0.04 3.93 3.76 1h9pA1 LEU 126 H 0.04 0.61 0.39 -0.55 8.37 8.87 1h9pA1 LEU 126 HA 0.11 0.14 0.85 -0.75 4.35 4.69 1h9pA1 LEU 126 HB2 0.18 0.04 -0.00 -0.04 1.64 1.82 1h9pA1 LEU 126 HB3 0.21 -0.06 0.10 -0.04 1.64 1.85 1h9pA1 LEU 126 HG 0.16 0.01 -0.30 -0.04 1.64 1.46 1h9pA1 LEU 126 HD13 0.25 0.00 0.07 -0.04 0.93 1.21 1h9pA1 LEU 126 HD23 0.35 0.01 -0.11 -0.04 0.89 1.10 1h9pA1 HIS 127 H 0.07 0.28 0.21 -0.55 8.41 8.43 1h9pA1 HIS 127 HA -0.24 0.37 1.00 -0.75 4.63 5.01 1h9pA1 HIS 127 HB2 -0.14 0.00 0.04 -0.04 3.26 3.13 1h9pA1 HIS 127 HB3 -0.08 -0.04 0.07 -0.04 3.20 3.10 1h9pA1 HIS 127 HD2 -0.09 -0.03 -0.09 -0.04 6.97 6.72 1h9pA1 HIS 127 HE1 -0.18 -0.06 -0.08 -0.04 7.75 7.39 1h9pA1 PHE 128 H -0.92 0.60 0.44 -0.55 8.34 7.91 1h9pA1 PHE 128 HA -0.63 0.13 0.73 -0.75 4.62 4.09 1h9pA1 PHE 128 HB2 -0.70 -0.00 0.15 -0.04 3.15 2.55 1h9pA1 PHE 128 HB3 -0.73 0.04 -0.07 -0.04 3.06 2.27 1h9pA1 PHE 128 HD2 -0.86 0.02 -0.28 -0.04 7.28 6.11 1h9pA1 PHE 128 HE2 -1.11 0.02 -0.16 -0.04 7.38 6.10 1h9pA1 PHE 128 HZ -1.33 0.02 -0.12 -0.04 7.32 5.85 1h9pA1 SER 129 H -0.43 0.29 0.23 -0.55 8.46 8.00 1h9pA1 SER 129 HA -0.11 0.26 0.91 -0.75 4.49 4.79 1h9pA1 SER 129 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 1h9pA1 SER 129 HB3 -0.21 0.02 -0.16 -0.04 3.93 3.54 1h9pA1 PHE 130 H 0.25 0.71 0.35 -0.55 8.34 9.10 1h9pA1 PHE 130 HA -0.13 0.15 1.03 -0.75 4.62 4.91 1h9pA1 PHE 130 HB2 -0.58 -0.07 0.11 -0.04 3.15 2.58 1h9pA1 PHE 130 HB3 -0.76 0.27 0.06 -0.04 3.06 2.59 1h9pA1 PHE 130 HD2 0.03 0.14 0.06 -0.04 7.28 7.47 1h9pA1 PHE 130 HE2 -0.31 -0.03 -0.07 -0.04 7.38 6.93 1h9pA1 PHE 130 HZ 0.07 0.05 -0.06 -0.04 7.32 7.34 1h9pA1 ASN 131 H -0.02 0.17 0.23 -0.55 8.53 8.36 1h9pA1 ASN 131 HA 0.06 0.09 0.82 -0.75 4.76 4.98 1h9pA1 ASN 131 HB2 0.02 0.01 0.08 -0.04 2.88 2.94 1h9pA1 ASN 131 HB3 0.04 0.02 0.12 -0.04 2.79 2.92 1h9pA1 ASN 131 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 1h9pA1 ASN 131 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 1h9pA1 GLN 132 H -0.07 0.07 0.21 -0.55 8.47 8.14 1h9pA1 GLN 132 HA 0.09 0.34 0.67 -0.75 4.36 4.70 1h9pA1 GLN 132 HB2 0.09 0.09 0.17 -0.04 2.15 2.45 1h9pA1 GLN 132 HB3 0.05 0.03 -0.12 -0.04 2.02 1.95 1h9pA1 GLN 132 HG2 0.03 -0.12 -0.03 -0.04 2.40 2.24 1h9pA1 GLN 132 HG3 0.05 -0.03 -0.34 -0.04 2.39 2.04 1h9pA1 GLN 132 HE21 0.05 -0.01 -0.08 -0.04 6.97 6.90 1h9pA1 GLN 132 HE22 0.07 -0.06 -0.19 -0.04 7.69 7.46 1h9pA1 PHE 133 H 0.31 0.77 0.31 -0.55 8.34 9.19 1h9pA1 PHE 133 HA 0.14 0.10 0.95 -0.75 4.62 5.06 1h9pA1 PHE 133 HB2 0.03 -0.02 -0.30 -0.04 3.15 2.82 1h9pA1 PHE 133 HB3 -0.01 0.02 -0.11 -0.04 3.06 2.92 1h9pA1 PHE 133 HD2 -0.12 0.14 -0.07 -0.04 7.28 7.19 1h9pA1 PHE 133 HE2 -0.02 -0.01 -0.45 -0.04 7.38 6.86 1h9pA1 PHE 133 HZ 0.31 -0.03 -0.32 -0.04 7.32 7.24 1h9pA1 SER 134 H 0.20 0.11 0.09 -0.55 8.46 8.31 1h9pA1 SER 134 HA 0.10 0.17 0.78 -0.75 4.49 4.79 1h9pA1 SER 134 HB2 0.07 0.08 0.02 -0.04 3.95 4.07 1h9pA1 SER 134 HB3 0.09 -0.01 -0.01 -0.04 3.93 3.95 1h9pA1 GLN 135 H 0.06 0.12 0.07 -0.55 8.47 8.17 1h9pA1 GLN 135 HA 0.04 0.01 0.46 -0.75 4.36 4.11 1h9pA1 GLN 135 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 1h9pA1 GLN 135 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1h9pA1 GLN 135 HG2 0.02 0.11 0.05 -0.04 2.40 2.53 1h9pA1 GLN 135 HG3 0.04 0.03 -0.25 -0.04 2.39 2.16 1h9pA1 GLN 135 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1h9pA1 GLN 135 HE22 0.01 0.08 0.03 -0.04 7.69 7.77 1h9pA1 ASN 136 H 0.01 0.08 0.17 -0.55 8.53 8.25 1h9pA1 ASN 136 HA 0.00 0.05 0.32 -0.75 4.76 4.37 1h9pA1 ASN 136 HB2 0.01 -0.08 -0.21 -0.04 2.88 2.56 1h9pA1 ASN 136 HB3 0.01 0.15 0.29 -0.04 2.79 3.20 1h9pA1 ASN 136 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 1h9pA1 ASN 136 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1h9pA1 PRO 137 HA 0.06 0.01 0.51 -0.51 4.44 4.51 1h9pA1 PRO 137 HB2 0.09 -0.08 0.00 -0.04 2.28 2.25 1h9pA1 PRO 137 HB3 0.12 0.07 0.09 -0.04 2.02 2.26 1h9pA1 PRO 137 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1h9pA1 PRO 137 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 1h9pA1 PRO 137 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 1h9pA1 PRO 137 HD3 0.04 0.28 0.17 -0.04 3.65 4.10 1h9pA1 LYS 138 H -0.00 0.17 0.21 -0.55 8.42 8.25 1h9pA1 LYS 138 HA -0.11 0.18 0.48 -0.75 4.32 4.12 1h9pA1 LYS 138 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.81 1h9pA1 LYS 138 HB3 -0.17 0.01 0.14 -0.04 1.79 1.73 1h9pA1 LYS 138 HG2 -0.06 0.03 0.03 -0.04 1.46 1.41 1h9pA1 LYS 138 HG3 -0.03 0.11 0.14 -0.04 1.46 1.64 1h9pA1 LYS 138 HD2 -0.04 -0.03 0.06 -0.04 1.69 1.63 1h9pA1 LYS 138 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.60 1h9pA1 LYS 138 HE2 -0.02 0.05 0.06 -0.04 2.99 3.04 1h9pA1 LYS 138 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1h9pA1 ASP 139 H 0.02 0.02 -0.29 -0.55 8.40 7.60 1h9pA1 ASP 139 HA -0.24 0.23 0.87 -0.75 4.63 4.74 1h9pA1 ASP 139 HB2 -0.07 -0.05 0.23 -0.04 2.71 2.78 1h9pA1 ASP 139 HB3 -0.02 0.02 0.05 -0.04 2.70 2.72 1h9pA1 LEU 140 H -0.03 0.43 -0.35 -0.55 8.37 7.88 1h9pA1 LEU 140 HA 0.04 0.30 0.91 -0.75 4.35 4.85 1h9pA1 LEU 140 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 1h9pA1 LEU 140 HB3 0.05 -0.00 -0.14 -0.04 1.64 1.51 1h9pA1 LEU 140 HG 0.03 -0.15 -0.35 -0.04 1.64 1.14 1h9pA1 LEU 140 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1h9pA1 LEU 140 HD23 0.17 0.05 -0.13 -0.04 0.89 0.93 1h9pA1 ILE 141 H 0.06 0.76 0.19 -0.55 8.25 8.70 1h9pA1 ILE 141 HA 0.05 0.16 0.86 -0.75 4.18 4.50 1h9pA1 ILE 141 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 1h9pA1 ILE 141 HG12 0.15 0.01 -0.10 -0.04 1.49 1.51 1h9pA1 ILE 141 HG13 0.11 -0.05 -0.31 -0.04 1.21 0.92 1h9pA1 ILE 141 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1h9pA1 ILE 141 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.69 1h9pA1 LEU 142 H 0.00 0.21 0.05 -0.55 8.37 8.09 1h9pA1 LEU 142 HA -0.03 0.20 0.88 -0.75 4.35 4.65 1h9pA1 LEU 142 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 1h9pA1 LEU 142 HB3 -0.04 0.22 -0.06 -0.04 1.64 1.72 1h9pA1 LEU 142 HG -0.02 0.00 -0.15 -0.04 1.64 1.43 1h9pA1 LEU 142 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1h9pA1 LEU 142 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1h9pA1 GLN 143 H -0.03 0.81 0.42 -0.55 8.47 9.13 1h9pA1 GLN 143 HA -0.02 0.19 0.96 -0.75 4.36 4.74 1h9pA1 GLN 143 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.04 1h9pA1 GLN 143 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1h9pA1 GLN 143 HG2 -0.00 0.06 -0.28 -0.04 2.40 2.14 1h9pA1 GLN 143 HG3 0.00 0.10 -0.33 -0.04 2.39 2.12 1h9pA1 GLN 143 HE21 0.01 0.44 0.03 -0.04 6.97 7.41 1h9pA1 GLN 143 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 1h9pA1 SER 144 H -0.03 0.12 0.17 -0.55 8.46 8.18 1h9pA1 ASP 145 H -0.04 0.82 0.67 -0.55 8.40 9.30 1h9pA1 ASP 145 HA -0.03 0.09 0.62 -0.75 4.63 4.56 1h9pA1 ASP 145 HB2 -0.04 0.04 0.06 -0.04 2.71 2.73 1h9pA1 ASP 145 HB3 -0.03 -0.09 0.06 -0.04 2.70 2.61 1h9pA1 ALA 146 H -0.05 0.04 0.15 -0.55 8.40 7.99 1h9pA1 ALA 146 HA -0.07 0.21 0.39 -0.75 4.34 4.12 1h9pA1 ALA 146 HB3 -0.08 -0.06 0.04 -0.04 1.41 1.27 1h9pA1 THR 147 H -0.07 0.61 0.26 -0.55 8.28 8.53 1h9pA1 THR 147 HA -0.05 0.08 0.57 -0.75 4.39 4.24 1h9pA1 THR 147 HB -0.02 -0.07 0.10 -0.04 4.32 4.29 1h9pA1 THR 147 HG23 -0.03 0.11 -0.17 -0.04 1.22 1.09 1h9pA1 THR 148 H -0.03 0.15 0.18 -0.55 8.28 8.03 1h9pA1 THR 148 HA -0.06 0.22 0.95 -0.75 4.39 4.75 1h9pA1 THR 148 HB 0.02 -0.15 0.04 -0.04 4.32 4.18 1h9pA1 THR 148 HG23 0.08 0.01 -0.59 -0.04 1.22 0.67 1h9pA1 ASP 149 H 0.01 0.57 0.27 -0.55 8.40 8.71 1h9pA1 ASP 149 HA 0.01 0.23 0.78 -0.75 4.63 4.91 1h9pA1 ASP 149 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 1h9pA1 ASP 149 HB3 0.01 0.10 0.02 -0.04 2.70 2.78 1h9pA1 SER 150 H 0.02 0.19 0.17 -0.55 8.46 8.29 1h9pA1 SER 150 HA 0.04 0.13 0.44 -0.75 4.49 4.34 1h9pA1 SER 150 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1h9pA1 SER 150 HB3 0.02 0.03 0.14 -0.04 3.93 4.07 1h9pA1 ASP 151 H 0.05 -0.02 -0.32 -0.55 8.40 7.56 1h9pA1 ASP 151 HA 0.05 0.18 0.60 -0.75 4.63 4.71 1h9pA1 ASP 151 HB2 0.06 -0.09 0.01 -0.04 2.71 2.64 1h9pA1 ASP 151 HB3 0.06 0.07 0.04 -0.04 2.70 2.83 1h9pA1 GLY 152 H 0.08 0.29 -0.25 -0.55 8.43 8.00 1h9pA1 GLY 152 HA2 0.14 0.40 0.39 -0.51 4.01 4.43 1h9pA1 GLY 152 HA3 0.13 0.12 0.82 -0.51 4.01 4.57 1h9pA1 ASN 153 H 0.10 -0.12 0.01 -0.55 8.53 7.97 1h9pA1 ASN 153 HA 0.24 0.34 0.91 -0.75 4.76 5.50 1h9pA1 ASN 153 HB2 0.06 -0.13 -0.05 -0.04 2.88 2.72 1h9pA1 ASN 153 HB3 0.07 0.05 -0.09 -0.04 2.79 2.78 1h9pA1 ASN 153 HD21 0.08 0.07 -0.11 -0.04 7.03 7.02 1h9pA1 ASN 153 HD22 0.07 -0.08 -0.09 -0.04 7.74 7.59 1h9pA1 LEU 154 H -0.16 0.80 0.30 -0.55 8.37 8.77 1h9pA1 LEU 154 HA -0.25 0.17 0.87 -0.75 4.35 4.39 1h9pA1 LEU 154 HB2 -1.37 0.01 -0.05 -0.04 1.64 0.19 1h9pA1 LEU 154 HB3 -0.63 -0.01 0.19 -0.04 1.64 1.14 1h9pA1 LEU 154 HG -0.31 -0.04 -0.36 -0.04 1.64 0.89 1h9pA1 LEU 154 HD13 -0.28 0.06 -0.26 -0.04 0.93 0.41 1h9pA1 LEU 154 HD23 -0.51 -0.01 -0.13 -0.04 0.89 0.20 1h9pA1 GLU 155 H -0.10 0.88 0.32 -0.55 8.60 9.15 1h9pA1 GLU 155 HA -0.04 0.06 0.75 -0.75 4.29 4.31 1h9pA1 GLU 155 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 1h9pA1 GLU 155 HB3 -0.02 0.14 -0.05 -0.04 1.99 2.02 1h9pA1 GLU 155 HG2 -0.02 -0.04 -0.17 -0.04 2.34 2.06 1h9pA1 GLU 155 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.19 1h9pA1 LEU 156 H -0.08 0.53 0.12 -0.55 8.37 8.39 1h9pA1 LEU 156 HA -0.11 0.00 0.32 -0.75 4.35 3.81 1h9pA1 LEU 156 HB2 -0.08 0.01 0.03 -0.04 1.64 1.56 1h9pA1 LEU 156 HB3 -0.11 0.05 -0.13 -0.04 1.64 1.41 1h9pA1 LEU 156 HG -0.16 0.07 -0.07 -0.04 1.64 1.43 1h9pA1 LEU 156 HD13 -0.20 -0.02 -0.26 -0.04 0.93 0.41 1h9pA1 LEU 156 HD23 -0.22 -0.00 -0.25 -0.04 0.89 0.38 1h9pA1 THR 157 H -0.04 0.07 -0.18 -0.55 8.28 7.59 1h9pA1 THR 157 HA -0.04 0.14 0.65 -0.75 4.39 4.39 1h9pA1 THR 157 HB -0.02 0.04 -0.10 -0.04 4.32 4.19 1h9pA1 THR 157 HG23 -0.03 -0.04 -0.51 -0.04 1.22 0.60 1h9pA1 LYS 158 H -0.02 0.05 0.01 -0.55 8.42 7.91 1h9pA1 LYS 158 HA -0.02 0.10 0.25 -0.75 4.32 3.89 1h9pA1 LYS 158 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.88 1h9pA1 LYS 158 HB3 -0.01 -0.02 -0.14 -0.04 1.79 1.58 1h9pA1 LYS 158 HG2 -0.02 0.06 0.00 -0.04 1.46 1.47 1h9pA1 LYS 158 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1h9pA1 LYS 158 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1h9pA1 LYS 158 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1h9pA1 LYS 158 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1h9pA1 LYS 158 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1h9pA1 VAL 159 H -0.01 0.26 0.07 -0.55 8.24 8.01 1h9pA1 VAL 159 HA 0.00 0.15 0.66 -0.75 4.13 4.19 1h9pA1 VAL 159 HB 0.00 -0.04 0.01 -0.04 2.12 2.06 1h9pA1 VAL 159 HG13 0.01 0.06 -0.36 -0.04 0.97 0.64 1h9pA1 VAL 159 HG23 0.01 0.06 -0.24 -0.04 0.95 0.74 1h9pA1 SER 160 H 0.00 0.77 0.08 -0.55 8.46 8.77 1h9pA1 SER 160 HA -0.00 0.10 0.38 -0.75 4.49 4.21 1h9pA1 SER 160 HB2 0.00 -0.12 0.11 -0.04 3.95 3.90 1h9pA1 SER 160 HB3 0.00 -0.09 0.13 -0.04 3.93 3.92 1h9pA1 SER 161 H 0.00 0.18 0.17 -0.55 8.46 8.26 1h9pA1 SER 161 HA 0.01 0.13 0.40 -0.75 4.49 4.28 1h9pA1 SER 161 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1h9pA1 SER 161 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1h9pA1 SER 162 H 0.00 -0.04 -0.47 -0.55 8.46 7.41 1h9pA1 SER 162 HA 0.01 0.18 0.54 -0.75 4.49 4.46 1h9pA1 SER 162 HB2 0.00 0.00 0.02 -0.04 3.95 3.94 1h9pA1 SER 162 HB3 0.00 -0.09 -0.02 -0.04 3.93 3.79 1h9pA1 GLY 163 H 0.01 0.72 -0.45 -0.55 8.43 8.16 1h9pA1 GLY 163 HA2 0.01 0.05 0.15 -0.51 4.01 3.72 1h9pA1 GLY 163 HA3 0.02 0.14 0.57 -0.51 4.01 4.23 1h9pA1 ASP 164 H 0.01 -0.09 -0.30 -0.55 8.40 7.46 1h9pA1 ASP 164 HA 0.01 0.17 0.44 -0.75 4.63 4.50 1h9pA1 ASP 164 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.62 1h9pA1 ASP 164 HB3 0.00 -0.10 0.02 -0.04 2.70 2.58 1h9pA1 PRO 165 HA 0.01 0.19 0.57 -0.51 4.44 4.70 1h9pA1 PRO 165 HB2 0.02 0.03 -0.18 -0.04 2.28 2.10 1h9pA1 PRO 165 HB3 0.03 0.02 -0.30 -0.04 2.02 1.72 1h9pA1 PRO 165 HG2 0.02 -0.03 -0.00 -0.04 2.03 1.98 1h9pA1 PRO 165 HG3 0.03 0.05 -0.01 -0.04 2.03 2.06 1h9pA1 PRO 165 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1h9pA1 PRO 165 HD3 0.02 0.23 0.15 -0.04 3.65 4.01 1h9pA1 GLN 166 H -0.00 0.53 0.19 -0.55 8.47 8.65 1h9pA1 GLN 166 HA -0.01 0.11 0.83 -0.75 4.36 4.54 1h9pA1 GLN 166 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 1h9pA1 GLN 166 HB3 -0.01 0.10 -0.03 -0.04 2.02 2.04 1h9pA1 GLN 166 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 1h9pA1 GLN 166 HG3 -0.01 -0.02 -0.26 -0.04 2.39 2.06 1h9pA1 GLN 166 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.80 1h9pA1 GLN 166 HE22 -0.01 -0.08 -0.27 -0.04 7.69 7.29 1h9pA1 GLY 167 H -0.02 0.09 0.07 -0.55 8.43 8.02 1h9pA1 GLY 167 HA2 -0.01 0.03 0.41 -0.51 4.01 3.94 1h9pA1 GLY 167 HA3 -0.02 0.18 0.22 -0.51 4.01 3.87 1h9pA1 SER 168 H -0.02 0.32 -0.15 -0.55 8.46 8.06 1h9pA1 SER 168 HA -0.02 0.07 0.41 -0.75 4.49 4.19 1h9pA1 SER 168 HB2 -0.02 0.10 -0.17 -0.04 3.95 3.82 1h9pA1 SER 168 HB3 -0.02 -0.04 0.18 -0.04 3.93 4.01 1h9pA1 SER 169 H -0.02 0.07 -0.14 -0.55 8.46 7.82 1h9pA1 SER 169 HA -0.03 0.20 0.97 -0.75 4.49 4.88 1h9pA1 SER 169 HB2 -0.02 0.12 -0.11 -0.04 3.95 3.91 1h9pA1 SER 169 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.94 1h9pA1 VAL 170 H -0.04 0.26 0.29 -0.55 8.24 8.20 1h9pA1 VAL 170 HA -0.05 0.30 0.92 -0.75 4.13 4.54 1h9pA1 VAL 170 HB -0.05 -0.07 -0.13 -0.04 2.12 1.83 1h9pA1 VAL 170 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 1h9pA1 VAL 170 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.79 1h9pA1 GLY 171 H -0.08 0.53 0.35 -0.55 8.43 8.69 1h9pA1 GLY 171 HA2 -0.06 0.10 0.79 -0.51 4.01 4.33 1h9pA1 GLY 171 HA3 -0.07 0.31 0.62 -0.51 4.01 4.37 1h9pA1 ARG 172 H -0.06 0.61 0.43 -0.55 8.46 8.89 1h9pA1 ARG 172 HA -0.07 0.30 1.01 -0.75 4.34 4.83 1h9pA1 ARG 172 HB2 0.01 -0.07 -0.05 -0.04 1.90 1.75 1h9pA1 ARG 172 HB3 0.11 0.07 0.02 -0.04 1.80 1.96 1h9pA1 ARG 172 HG2 -0.14 0.14 -0.31 -0.04 1.67 1.32 1h9pA1 ARG 172 HG3 -0.09 -0.14 -0.35 -0.04 1.67 1.04 1h9pA1 ARG 172 HD2 -0.45 -0.02 -0.19 -0.04 3.22 2.52 1h9pA1 ARG 172 HD3 -0.28 0.29 -0.09 -0.04 3.22 3.10 1h9pA1 ALA 173 H -0.09 0.60 0.35 -0.55 8.40 8.71 1h9pA1 ALA 173 HA -0.03 0.29 0.89 -0.75 4.34 4.74 1h9pA1 ALA 173 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.13 1h9pA1 LEU 174 H 0.04 0.63 0.25 -0.55 8.37 8.74 1h9pA1 LEU 174 HA 0.13 0.23 1.12 -0.75 4.35 5.07 1h9pA1 LEU 174 HB2 0.02 -0.03 0.06 -0.04 1.64 1.66 1h9pA1 LEU 174 HB3 0.01 0.17 -0.06 -0.04 1.64 1.73 1h9pA1 LEU 174 HG -0.10 -0.01 -0.31 -0.04 1.64 1.18 1h9pA1 LEU 174 HD13 0.11 -0.00 -0.40 -0.04 0.93 0.60 1h9pA1 LEU 174 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 1h9pA1 PHE 175 H 0.33 0.47 0.30 -0.55 8.34 8.89 1h9pA1 PHE 175 HA -0.08 0.12 0.65 -0.75 4.62 4.56 1h9pA1 PHE 175 HB2 -0.58 -0.03 0.11 -0.04 3.15 2.61 1h9pA1 PHE 175 HB3 -0.11 0.01 0.12 -0.04 3.06 3.04 1h9pA1 PHE 175 HD2 -0.29 0.13 0.02 -0.04 7.28 7.10 1h9pA1 PHE 175 HE2 -0.06 -0.01 0.04 -0.04 7.38 7.32 1h9pA1 PHE 175 HZ -0.03 -0.00 0.05 -0.04 7.32 7.30 1h9pA1 TYR 176 H -0.75 0.50 0.14 -0.55 8.29 7.63 1h9pA1 TYR 176 HA -0.23 0.07 0.20 -0.75 4.56 3.85 1h9pA1 TYR 176 HB2 -0.35 -0.08 -0.17 -0.04 3.06 2.42 1h9pA1 TYR 176 HB3 -0.54 -0.09 0.09 -0.04 2.98 2.40 1h9pA1 TYR 176 HD2 -0.14 -0.03 -0.15 -0.04 7.15 6.79 1h9pA1 TYR 176 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1h9pA1 ALA 177 H -0.85 -0.00 -0.06 -0.55 8.40 6.95 1h9pA1 ALA 177 HA -0.14 0.14 0.63 -0.75 4.34 4.21 1h9pA1 ALA 177 HB3 0.21 -0.01 0.08 -0.04 1.41 1.65 1h9pA1 PRO 178 HA 0.12 0.18 0.55 -0.51 4.44 4.79 1h9pA1 PRO 178 HB2 0.22 -0.07 -0.03 -0.04 2.28 2.35 1h9pA1 PRO 178 HB3 0.14 -0.01 0.04 -0.04 2.02 2.15 1h9pA1 PRO 178 HG2 -0.15 -0.03 0.06 -0.04 2.03 1.87 1h9pA1 PRO 178 HG3 -0.11 0.13 0.07 -0.04 2.03 2.08 1h9pA1 PRO 178 HD2 -0.02 0.01 0.21 -0.04 3.68 3.85 1h9pA1 PRO 178 HD3 -0.18 0.24 0.33 -0.04 3.65 4.00 1h9pA1 VAL 179 H 0.26 0.87 0.41 -0.55 8.24 9.23 1h9pA1 VAL 179 HA 0.27 0.17 0.96 -0.75 4.13 4.77 1h9pA1 VAL 179 HB 0.14 -0.05 -0.01 -0.04 2.12 2.15 1h9pA1 VAL 179 HG13 0.25 -0.01 -0.25 -0.04 0.97 0.91 1h9pA1 VAL 179 HG23 0.20 0.03 -0.17 -0.04 0.95 0.97 1h9pA1 HIS 180 H -0.06 0.19 0.04 -0.55 8.41 8.03 1h9pA1 HIS 180 HA -0.97 0.25 0.82 -0.75 4.63 3.98 1h9pA1 HIS 180 HB2 -1.74 -0.00 0.06 -0.04 3.26 1.54 1h9pA1 HIS 180 HB3 -0.55 -0.03 0.17 -0.04 3.20 2.75 1h9pA1 HIS 180 HD2 -0.97 0.32 -0.04 -0.04 6.97 6.25 1h9pA1 HIS 180 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.58 1h9pA1 ILE 181 H -0.01 0.46 0.16 -0.55 8.25 8.32 1h9pA1 ILE 181 HA 0.09 0.07 0.42 -0.75 4.18 4.01 1h9pA1 ILE 181 HB 0.24 -0.08 -0.03 -0.04 1.89 1.98 1h9pA1 ILE 181 HG12 0.09 0.11 -0.06 -0.04 1.49 1.58 1h9pA1 ILE 181 HG13 0.16 0.02 -0.24 -0.04 1.21 1.11 1h9pA1 ILE 181 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 1h9pA1 ILE 181 HD13 0.08 0.01 -0.21 -0.04 0.88 0.72 1h9pA1 TRP 182 H -0.13 0.32 -0.15 -0.55 7.97 7.47 1h9pA1 TRP 182 HA -0.17 0.03 0.34 -0.75 4.62 4.07 1h9pA1 TRP 182 HB2 -0.00 0.17 -0.23 -0.04 3.23 3.13 1h9pA1 TRP 182 HB3 -0.02 0.01 -0.21 -0.04 3.23 2.96 1h9pA1 TRP 182 HD1 0.00 -0.03 -0.31 -0.04 7.22 6.84 1h9pA1 TRP 182 HE1 0.00 -0.09 -0.15 -0.04 10.20 9.91 1h9pA1 TRP 182 HE3 0.00 0.12 0.09 -0.04 7.59 7.76 1h9pA1 TRP 182 HZ2 -0.00 -0.05 0.03 -0.04 7.44 7.38 1h9pA1 TRP 182 HZ3 -0.01 -0.20 -0.10 -0.04 7.13 6.77 1h9pA1 TRP 182 HH2 -0.01 0.14 -0.13 -0.04 7.19 7.15 1h9pA1 GLU 183 H -1.77 0.31 0.14 -0.55 8.60 6.74 1h9pA1 GLU 183 HA -0.18 0.10 0.58 -0.75 4.29 4.04 1h9pA1 GLU 183 HB2 -0.57 0.07 -0.24 -0.04 2.09 1.31 1h9pA1 GLU 183 HB3 -0.52 -0.02 -0.11 -0.04 1.99 1.31 1h9pA1 GLU 183 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 1h9pA1 GLU 183 HG3 -0.16 0.16 -0.04 -0.04 2.34 2.25 1h9pA1 LYS 184 H -0.06 0.13 0.11 -0.55 8.42 8.05 1h9pA1 LYS 184 HA 0.11 0.04 0.47 -0.75 4.32 4.19 1h9pA1 LYS 184 HB2 0.08 0.02 0.12 -0.04 1.87 2.06 1h9pA1 LYS 184 HB3 0.01 0.00 0.12 -0.04 1.79 1.87 1h9pA1 LYS 184 HG2 0.02 0.03 -0.23 -0.04 1.46 1.25 1h9pA1 LYS 184 HG3 0.09 -0.03 0.06 -0.04 1.46 1.54 1h9pA1 LYS 184 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 1h9pA1 LYS 184 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 1h9pA1 LYS 184 HE2 0.04 0.00 -0.01 -0.04 2.99 2.99 1h9pA1 LYS 184 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1h9pA1 SER 185 H 0.07 0.13 0.21 -0.55 8.46 8.32 1h9pA1 SER 185 HA 0.01 0.05 0.34 -0.75 4.49 4.13 1h9pA1 SER 185 HB2 -0.06 0.22 -0.10 -0.04 3.95 3.96 1h9pA1 SER 185 HB3 -0.04 -0.03 0.18 -0.04 3.93 4.00 1h9pA1 ALA 186 H -0.64 0.27 -0.28 -0.55 8.40 7.20 1h9pA1 ALA 186 HA -0.36 -0.01 0.50 -0.75 4.34 3.72 1h9pA1 ALA 186 HB3 -1.28 -0.01 0.01 -0.04 1.41 0.10 1h9pA1 VAL 187 H -0.16 0.42 0.32 -0.55 8.24 8.26 1h9pA1 VAL 187 HA -0.00 0.12 0.52 -0.75 4.13 4.01 1h9pA1 VAL 187 HB -0.05 -0.04 0.01 -0.04 2.12 2.01 1h9pA1 VAL 187 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1h9pA1 VAL 187 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 1h9pA1 VAL 188 H -0.05 0.31 0.13 -0.55 8.24 8.08 1h9pA1 VAL 188 HA 0.22 0.07 0.45 -0.75 4.13 4.12 1h9pA1 VAL 188 HB 0.03 0.18 -0.08 -0.04 2.12 2.21 1h9pA1 VAL 188 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.79 1h9pA1 VAL 188 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.85 1h9pA1 ALA 189 H 0.26 0.12 0.28 -0.55 8.40 8.52 1h9pA1 ALA 189 HA 0.09 0.38 1.05 -0.75 4.34 5.11 1h9pA1 ALA 189 HB3 0.41 0.01 0.14 -0.04 1.41 1.92 1h9pA1 SER 190 H 0.09 0.66 0.49 -0.55 8.46 9.15 1h9pA1 SER 190 HA 0.01 0.13 0.96 -0.75 4.49 4.83 1h9pA1 SER 190 HB2 -0.10 0.13 0.25 -0.04 3.95 4.19 1h9pA1 SER 190 HB3 -0.05 -0.12 -0.08 -0.04 3.93 3.63 1h9pA1 PHE 191 H -0.25 0.62 0.49 -0.55 8.34 8.65 1h9pA1 PHE 191 HA -0.21 0.37 0.99 -0.75 4.62 5.01 1h9pA1 PHE 191 HB2 -0.13 0.04 0.14 -0.04 3.15 3.17 1h9pA1 PHE 191 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.11 1h9pA1 PHE 191 HD2 0.18 0.04 -0.34 -0.04 7.28 7.12 1h9pA1 PHE 191 HE2 0.10 -0.01 -0.19 -0.04 7.38 7.24 1h9pA1 PHE 191 HZ 0.04 -0.00 -0.15 -0.04 7.32 7.16 1h9pA1 ASP 192 H -0.27 0.65 0.49 -0.55 8.40 8.73 1h9pA1 ASP 192 HA -0.07 0.29 1.07 -0.75 4.63 5.17 1h9pA1 ASP 192 HB2 -0.10 -0.03 -0.09 -0.04 2.71 2.46 1h9pA1 ASP 192 HB3 -0.15 -0.05 0.11 -0.04 2.70 2.58 1h9pA1 ALA 193 H -0.20 0.75 0.50 -0.55 8.40 8.91 1h9pA1 ALA 193 HA -0.06 0.23 1.02 -0.75 4.34 4.77 1h9pA1 ALA 193 HB3 -0.25 -0.01 0.08 -0.04 1.41 1.19 1h9pA1 THR 194 H 0.16 0.62 0.45 -0.55 8.28 8.96 1h9pA1 THR 194 HA 0.07 0.40 1.13 -0.75 4.39 5.24 1h9pA1 THR 194 HB 0.14 -0.10 0.07 -0.04 4.32 4.39 1h9pA1 THR 194 HG23 0.10 0.02 -0.06 -0.04 1.22 1.24 1h9pA1 PHE 195 H -0.06 0.58 0.45 -0.55 8.34 8.75 1h9pA1 PHE 195 HA 0.31 0.15 0.61 -0.75 4.62 4.94 1h9pA1 PHE 195 HB2 0.19 0.15 0.29 -0.04 3.15 3.73 1h9pA1 PHE 195 HB3 0.28 0.01 0.07 -0.04 3.06 3.37 1h9pA1 PHE 195 HD2 0.12 0.03 -0.27 -0.04 7.28 7.11 1h9pA1 PHE 195 HE2 -0.16 -0.02 -0.16 -0.04 7.38 7.01 1h9pA1 PHE 195 HZ -0.22 0.02 -0.19 -0.04 7.32 6.88 1h9pA1 THR 196 H 0.38 0.38 0.37 -0.55 8.28 8.87 1h9pA1 THR 196 HA 0.07 0.31 1.21 -0.75 4.39 5.23 1h9pA1 THR 196 HB 0.04 0.10 0.13 -0.04 4.32 4.55 1h9pA1 THR 196 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1h9pA1 PHE 197 H -0.29 0.56 0.34 -0.55 8.34 8.39 1h9pA1 PHE 197 HA 0.18 0.22 1.12 -0.75 4.62 5.39 1h9pA1 PHE 197 HB2 0.21 0.03 0.00 -0.04 3.15 3.35 1h9pA1 PHE 197 HB3 0.37 0.01 -0.19 -0.04 3.06 3.21 1h9pA1 PHE 197 HD2 0.08 -0.00 -0.27 -0.04 7.28 7.05 1h9pA1 PHE 197 HE2 0.15 -0.00 -0.24 -0.04 7.38 7.25 1h9pA1 PHE 197 HZ 0.03 0.03 -0.10 -0.04 7.32 7.23 1h9pA1 LEU 198 H 0.27 0.60 0.19 -0.55 8.37 8.89 1h9pA1 LEU 198 HA 0.09 0.23 0.80 -0.75 4.35 4.72 1h9pA1 LEU 198 HB2 0.07 0.02 -0.19 -0.04 1.64 1.51 1h9pA1 LEU 198 HB3 0.11 -0.07 0.05 -0.04 1.64 1.69 1h9pA1 LEU 198 HG 0.08 -0.07 -0.32 -0.04 1.64 1.29 1h9pA1 LEU 198 HD13 0.06 0.04 -0.30 -0.04 0.93 0.68 1h9pA1 LEU 198 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1h9pA1 ILE 199 H 0.25 0.28 0.06 -0.55 8.25 8.29 1h9pA1 ILE 199 HA 0.17 0.37 0.99 -0.75 4.18 4.96 1h9pA1 ILE 199 HB 0.29 -0.06 0.10 -0.04 1.89 2.19 1h9pA1 ILE 199 HG12 0.28 0.15 -0.03 -0.04 1.49 1.86 1h9pA1 ILE 199 HG13 0.64 -0.11 -0.20 -0.04 1.21 1.49 1h9pA1 ILE 199 HG23 0.15 0.05 -0.12 -0.04 0.93 0.96 1h9pA1 ILE 199 HD13 0.41 -0.01 -0.10 -0.04 0.88 1.14 1h9pA1 LYS 200 H 0.09 0.15 0.28 -0.55 8.42 8.38 1h9pA1 LYS 200 HA 0.05 0.18 0.88 -0.75 4.32 4.68 1h9pA1 LYS 200 HB2 0.05 -0.02 0.05 -0.04 1.87 1.91 1h9pA1 LYS 200 HB3 0.04 0.05 0.06 -0.04 1.79 1.89 1h9pA1 LYS 200 HG2 0.04 0.07 -0.07 -0.04 1.46 1.45 1h9pA1 LYS 200 HG3 0.07 -0.09 -0.36 -0.04 1.46 1.04 1h9pA1 LYS 200 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1h9pA1 LYS 200 HD3 0.04 0.03 -0.07 -0.04 1.68 1.65 1h9pA1 LYS 200 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.89 1h9pA1 LYS 200 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1h9pA1 SER 201 H 0.03 0.32 0.14 -0.55 8.46 8.40 1h9pA1 SER 201 HA 0.04 0.06 0.43 -0.75 4.49 4.26 1h9pA1 SER 201 HB2 0.06 0.09 0.13 -0.04 3.95 4.18 1h9pA1 SER 201 HB3 0.05 0.05 -0.09 -0.04 3.93 3.90 1h9pA1 PRO 202 HA 0.02 0.17 0.61 -0.51 4.44 4.72 1h9pA1 PRO 202 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1h9pA1 PRO 202 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1h9pA1 PRO 202 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 1h9pA1 PRO 202 HG3 0.01 0.06 0.02 -0.04 2.03 2.07 1h9pA1 PRO 202 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 1h9pA1 PRO 202 HD3 0.02 0.13 0.09 -0.04 3.65 3.85 1h9pA1 ASP 203 H 0.04 0.04 -0.13 -0.55 8.40 7.81 1h9pA1 ASP 203 HA 0.05 0.06 0.46 -0.75 4.63 4.44 1h9pA1 ASP 203 HB2 0.11 0.11 -0.09 -0.04 2.71 2.79 1h9pA1 ASP 203 HB3 0.21 -0.05 -0.21 -0.04 2.70 2.61 1h9pA1 ARG 204 H 0.10 0.09 0.14 -0.55 8.46 8.23 1h9pA1 ARG 204 HA 0.04 0.14 0.44 -0.75 4.34 4.20 1h9pA1 ASP 205 H 0.21 -0.04 -0.24 -0.55 8.40 7.78 1h9pA1 ASP 205 HA 0.04 0.29 0.78 -0.75 4.63 4.99 1h9pA1 ASP 205 HB2 0.04 -0.12 0.12 -0.04 2.71 2.71 1h9pA1 ASP 205 HB3 -0.02 0.08 0.04 -0.04 2.70 2.75 1h9pA1 PRO 206 HA 0.15 0.07 0.47 -0.51 4.44 4.63 1h9pA1 PRO 206 HB2 0.08 -0.02 -0.09 -0.04 2.28 2.21 1h9pA1 PRO 206 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 1h9pA1 PRO 206 HG2 0.03 0.02 -0.06 -0.04 2.03 1.99 1h9pA1 PRO 206 HG3 0.01 0.01 -0.05 -0.04 2.03 1.96 1h9pA1 PRO 206 HD2 0.02 0.15 0.09 -0.04 3.68 3.90 1h9pA1 PRO 206 HD3 0.05 0.29 -0.25 -0.04 3.65 3.70 1h9pA1 ALA 207 H 0.11 0.39 -0.11 -0.55 8.40 8.24 1h9pA1 ALA 207 HA 0.13 0.08 0.45 -0.75 4.34 4.25 1h9pA1 ALA 207 HB3 -0.04 0.02 -0.12 -0.04 1.41 1.23 1h9pA1 ASP 208 H 0.04 0.55 0.31 -0.55 8.40 8.75 1h9pA1 ASP 208 HA 0.08 0.00 0.37 -0.75 4.63 4.34 1h9pA1 ASP 208 HB2 0.00 0.07 -0.25 -0.04 2.71 2.49 1h9pA1 ASP 208 HB3 0.02 0.11 -0.19 -0.04 2.70 2.60 1h9pA1 GLY 209 H 0.05 0.24 0.24 -0.55 8.43 8.41 1h9pA1 GLY 209 HA2 0.14 0.06 0.42 -0.51 4.01 4.11 1h9pA1 GLY 209 HA3 0.05 0.22 0.94 -0.51 4.01 4.71 1h9pA1 ILE 210 H -0.04 0.50 0.38 -0.55 8.25 8.54 1h9pA1 ILE 210 HA -0.09 0.27 1.08 -0.75 4.18 4.69 1h9pA1 ILE 210 HB -0.15 -0.06 0.07 -0.04 1.89 1.71 1h9pA1 ILE 210 HG12 -0.04 0.07 0.00 -0.04 1.49 1.47 1h9pA1 ILE 210 HG13 0.03 -0.11 -0.40 -0.04 1.21 0.68 1h9pA1 ILE 210 HG23 -0.22 0.02 -0.09 -0.04 0.93 0.60 1h9pA1 ILE 210 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.75 1h9pA1 THR 211 H -0.15 0.68 0.40 -0.55 8.28 8.66 1h9pA1 THR 211 HA -0.03 0.30 1.13 -0.75 4.39 5.04 1h9pA1 THR 211 HB -0.02 0.06 -0.12 -0.04 4.32 4.19 1h9pA1 THR 211 HG23 -0.10 -0.01 -0.36 -0.04 1.22 0.72 1h9pA1 PHE 212 H 0.16 0.51 0.38 -0.55 8.34 8.84 1h9pA1 PHE 212 HA -0.17 0.28 1.02 -0.75 4.62 5.00 1h9pA1 PHE 212 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 1h9pA1 PHE 212 HB3 0.15 -0.06 0.19 -0.04 3.06 3.29 1h9pA1 PHE 212 HD2 0.11 0.00 -0.02 -0.04 7.28 7.33 1h9pA1 PHE 212 HE2 0.22 -0.04 -0.10 -0.04 7.38 7.42 1h9pA1 PHE 212 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.18 1h9pA1 PHE 213 H -0.74 0.63 0.31 -0.55 8.34 7.99 1h9pA1 PHE 213 HA -0.45 0.20 1.00 -0.75 4.62 4.62 1h9pA1 PHE 213 HB2 -0.25 0.07 0.01 -0.04 3.15 2.94 1h9pA1 PHE 213 HB3 -0.24 -0.06 -0.30 -0.04 3.06 2.42 1h9pA1 PHE 213 HD2 -0.24 -0.01 -0.41 -0.04 7.28 6.58 1h9pA1 PHE 213 HE2 -0.18 -0.00 -0.52 -0.04 7.38 6.63 1h9pA1 PHE 213 HZ -0.14 0.01 -0.31 -0.04 7.32 6.83 1h9pA1 ILE 214 H -0.12 0.71 0.41 -0.55 8.25 8.70 1h9pA1 ILE 214 HA -0.39 0.24 1.01 -0.75 4.18 4.28 1h9pA1 ILE 214 HB -0.16 -0.06 0.08 -0.04 1.89 1.72 1h9pA1 ILE 214 HG12 -0.48 0.05 -0.14 -0.04 1.49 0.88 1h9pA1 ILE 214 HG13 -0.56 -0.08 -0.45 -0.04 1.21 0.08 1h9pA1 ILE 214 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.62 1h9pA1 ILE 214 HD13 -0.57 -0.01 -0.15 -0.04 0.88 0.11 1h9pA1 ALA 215 H -0.12 0.57 0.33 -0.55 8.40 8.64 1h9pA1 ALA 215 HA 0.02 0.31 0.88 -0.75 4.34 4.80 1h9pA1 ALA 215 HB3 0.10 -0.06 0.01 -0.04 1.41 1.42 1h9pA1 ASN 216 H 0.03 0.11 0.30 -0.55 8.53 8.43 1h9pA1 ASN 216 HA 0.06 0.16 0.55 -0.75 4.76 4.77 1h9pA1 ASN 216 HB2 0.03 -0.05 0.08 -0.04 2.88 2.90 1h9pA1 ASN 216 HB3 0.04 0.09 0.21 -0.04 2.79 3.09 1h9pA1 ASN 216 HD21 0.01 0.06 -0.20 -0.04 7.03 6.86 1h9pA1 ASN 216 HD22 0.01 -0.11 -0.27 -0.04 7.74 7.33 1h9pA1 THR 217 H 0.05 0.20 0.18 -0.55 8.28 8.17 1h9pA1 THR 217 HA 0.01 0.11 0.26 -0.75 4.39 4.01 1h9pA1 THR 217 HB -0.03 0.07 0.00 -0.04 4.32 4.33 1h9pA1 THR 217 HG23 0.12 0.05 -0.24 -0.04 1.22 1.10 1h9pA1 ASP 218 H 0.00 -0.01 -0.40 -0.55 8.40 7.44 1h9pA1 ASP 218 HA -0.03 0.26 0.76 -0.75 4.63 4.87 1h9pA1 ASP 218 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 1h9pA1 ASP 218 HB3 -0.03 -0.03 -0.03 -0.04 2.70 2.57 1h9pA1 THR 219 H 0.01 0.39 -0.42 -0.55 8.28 7.71 1h9pA1 THR 219 HA 0.00 -0.05 0.28 -0.75 4.39 3.87 1h9pA1 THR 219 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1h9pA1 THR 219 HG23 0.08 0.01 -0.21 -0.04 1.22 1.06 1h9pA1 SER 220 H -0.03 0.23 0.13 -0.55 8.46 8.25 1h9pA1 SER 220 HA -0.02 0.11 0.49 -0.75 4.49 4.32 1h9pA1 SER 220 HB2 -0.02 -0.08 0.03 -0.04 3.95 3.83 1h9pA1 SER 220 HB3 -0.02 0.16 -0.20 -0.04 3.93 3.83 1h9pA1 ILE 221 H -0.05 0.07 0.02 -0.55 8.25 7.74 1h9pA1 ILE 221 HA -0.12 0.25 0.33 -0.75 4.18 3.89 1h9pA1 ILE 221 HB -0.05 -0.07 0.07 -0.04 1.89 1.80 1h9pA1 ILE 221 HG12 -0.10 0.13 -0.11 -0.04 1.49 1.38 1h9pA1 ILE 221 HG13 -0.06 -0.05 -0.00 -0.04 1.21 1.06 1h9pA1 ILE 221 HG23 -0.08 0.04 -0.17 -0.04 0.93 0.67 1h9pA1 ILE 221 HD13 -0.05 -0.04 -0.22 -0.04 0.88 0.53 1h9pA1 PRO 222 HA -0.04 0.01 0.35 -0.51 4.44 4.26 1h9pA1 PRO 222 HB2 -0.04 0.05 -0.55 -0.04 2.28 1.70 1h9pA1 PRO 222 HB3 -0.02 -0.03 -0.08 -0.04 2.02 1.85 1h9pA1 PRO 222 HG2 -0.13 0.19 -0.41 -0.04 2.03 1.65 1h9pA1 PRO 222 HG3 -0.08 0.03 -0.03 -0.04 2.03 1.91 1h9pA1 PRO 222 HD2 -0.14 0.00 -0.30 -0.04 3.68 3.20 1h9pA1 PRO 222 HD3 -0.15 0.30 0.16 -0.04 3.65 3.92 1h9pA1 SER 223 H -0.02 0.10 0.07 -0.55 8.46 8.07 1h9pA1 SER 223 HA -0.02 -0.02 0.36 -0.75 4.49 4.06 1h9pA1 SER 223 HB2 -0.01 0.02 0.11 -0.04 3.95 4.02 1h9pA1 SER 223 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 1h9pA1 GLY 224 H -0.02 0.07 0.16 -0.55 8.43 8.09 1h9pA1 GLY 224 HA2 -0.02 -0.09 0.34 -0.51 4.01 3.73 1h9pA1 GLY 224 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 1h9pA1 SER 225 H -0.04 0.18 -0.15 -0.55 8.46 7.91 1h9pA1 SER 225 HA -0.01 0.36 0.63 -0.75 4.49 4.71 1h9pA1 SER 225 HB2 -0.09 -0.18 -0.13 -0.04 3.95 3.51 1h9pA1 SER 225 HB3 -0.05 0.03 -0.43 -0.04 3.93 3.44 1h9pA1 GLY 226 H -0.03 0.02 -0.44 -0.55 8.43 7.43 1h9pA1 GLY 226 HA2 -0.05 0.10 0.34 -0.51 4.01 3.89 1h9pA1 GLY 226 HA3 -0.03 0.03 0.21 -0.51 4.01 3.71 1h9pA1 GLY 227 H -0.03 0.23 0.04 -0.55 8.43 8.12 1h9pA1 GLY 227 HA2 -0.03 -0.00 0.05 -0.51 4.01 3.52 1h9pA1 GLY 227 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 1h9pA1 ARG 228 H -0.02 0.14 0.12 -0.55 8.46 8.15 1h9pA1 ARG 228 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1h9pA1 ARG 228 HB2 0.05 0.07 0.11 -0.04 1.90 2.08 1h9pA1 ARG 228 HB3 0.02 -0.05 0.11 -0.04 1.80 1.83 1h9pA1 ARG 228 HG2 0.00 -0.05 0.03 -0.04 1.67 1.62 1h9pA1 ARG 228 HG3 0.02 0.10 -0.24 -0.04 1.67 1.52 1h9pA1 ARG 228 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1h9pA1 ARG 228 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 1h9pA1 LEU 229 H 0.00 0.35 -0.75 -0.55 8.37 7.43 1h9pA1 LEU 229 HA 0.07 0.18 0.67 -0.75 4.35 4.51 1h9pA1 LEU 229 HB2 0.01 0.13 -0.19 -0.04 1.64 1.54 1h9pA1 LEU 229 HB3 0.07 -0.07 0.12 -0.04 1.64 1.72 1h9pA1 LEU 229 HG 0.02 -0.09 -0.20 -0.04 1.64 1.33 1h9pA1 LEU 229 HD13 0.04 0.01 -0.29 -0.04 0.93 0.65 1h9pA1 LEU 229 HD23 0.05 -0.01 -0.24 -0.04 0.89 0.64 1h9pA1 LEU 230 H -0.01 0.36 -0.50 -0.55 8.37 7.67 1h9pA1 LEU 230 HA -0.06 -0.01 0.06 -0.75 4.35 3.58 1h9pA1 LEU 230 HB2 -0.08 0.04 -0.38 -0.04 1.64 1.19 1h9pA1 LEU 230 HB3 -0.10 -0.04 -0.15 -0.04 1.64 1.31 1h9pA1 LEU 230 HG 0.01 0.11 -0.33 -0.04 1.64 1.39 1h9pA1 LEU 230 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1h9pA1 LEU 230 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.55 1h9pA1 GLY 231 H -0.09 0.47 -0.53 -0.55 8.43 7.74 1h9pA1 GLY 231 HA2 -0.13 0.03 0.11 -0.51 4.01 3.51 1h9pA1 GLY 231 HA3 -0.17 -0.08 0.21 -0.51 4.01 3.46 1h9pA1 LEU 232 H -0.26 0.48 -0.24 -0.55 8.37 7.81 1h9pA1 LEU 232 HA -0.56 0.19 0.85 -0.75 4.35 4.08 1h9pA1 LEU 232 HB2 -0.80 0.02 -0.17 -0.04 1.64 0.65 1h9pA1 LEU 232 HB3 -1.10 -0.09 -0.20 -0.04 1.64 0.21 1h9pA1 LEU 232 HG -0.47 0.26 -0.37 -0.04 1.64 1.02 1h9pA1 LEU 232 HD13 -0.32 -0.03 -0.30 -0.04 0.93 0.23 1h9pA1 LEU 232 HD23 -1.25 0.01 -0.28 -0.04 0.89 -0.67 1h9pA1 PHE 233 H -0.13 0.25 0.08 -0.55 8.34 7.99 1h9pA1 PHE 233 HA -0.07 0.24 0.95 -0.75 4.62 4.98 1h9pA1 PHE 233 HB2 -0.05 0.10 0.03 -0.04 3.15 3.18 1h9pA1 PHE 233 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.92 1h9pA1 PHE 233 HD2 -0.05 0.08 -0.15 -0.04 7.28 7.11 1h9pA1 PHE 233 HE2 -0.05 0.01 -0.36 -0.04 7.38 6.94 1h9pA1 PHE 233 HZ -0.04 -0.04 -0.42 -0.04 7.32 6.78 1h9pA1 PRO 234 HA 0.02 0.21 0.28 -0.51 4.44 4.44 1h9pA1 PRO 234 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1h9pA1 PRO 234 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 1h9pA1 PRO 234 HG2 0.05 -0.06 0.06 -0.04 2.03 2.04 1h9pA1 PRO 234 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1h9pA1 PRO 234 HD2 0.23 0.09 0.20 -0.04 3.68 4.16 1h9pA1 PRO 234 HD3 0.08 0.16 0.16 -0.04 3.65 4.00 1h9pA1 ASP 235 H 0.07 0.07 -0.11 -0.55 8.40 7.88 1h9pA1 ASP 235 HA 0.01 0.27 0.71 -0.75 4.63 4.87 1h9pA1 ASP 235 HB2 -0.01 -0.14 0.15 -0.04 2.71 2.67 1h9pA1 ASP 235 HB3 0.00 0.11 -0.12 -0.04 2.70 2.64 1h9pA1 ALA 236 H -0.02 0.14 0.04 -0.55 8.40 8.01 1h9pA1 ALA 236 HA -0.06 0.22 0.86 -0.75 4.34 4.61 1h9pA1 ALA 236 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1h9pA1 ASN 237 H -0.07 0.02 -0.24 -0.55 8.53 7.68 1h9pA1 ASN 237 HA -0.06 0.22 0.44 -0.75 4.76 4.60 1h9pA1 ASN 237 HB2 -0.06 0.03 0.05 -0.04 2.88 2.85 1h9pA1 ASN 237 HB3 -0.05 0.07 0.05 -0.04 2.79 2.82 1h9pA1 ASN 237 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 1h9pA1 ASN 237 HD22 -0.03 0.08 -0.06 -0.04 7.74 7.69