============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 46 0.900 31.645 46.275 67.749 -99.200 -91.000 TYR 48 0.840 26.686 54.702 67.668 -99.200 -91.000 PHE 61 1.000 37.658 61.283 55.525 -99.200 -91.000 PHE 81 1.000 20.026 38.686 33.666 -99.200 -91.000 PHE 82 1.000 23.935 46.986 28.503 -99.200 -91.000 PHE 90 1.000 26.469 49.458 34.294 -99.200 -91.000 PHE 98 1.000 37.864 53.014 41.374 -99.200 -91.000 TYR 108 0.840 40.586 57.303 58.406 -99.200 -91.000 TRP 117 1.040 52.176 46.897 61.518 -99.200 -91.000 TRP6 117 1.020 49.848 46.732 61.815 -99.200 -91.000 PHE 126 1.000 31.306 33.653 44.055 -99.200 -91.000 TYR 136 0.840 25.647 43.121 32.632 -99.200 -91.000 PHE 148 1.000 43.216 52.775 45.134 -99.200 -91.000 PHE 154 1.000 52.462 46.487 42.164 -99.200 -91.000 TYR 159 0.840 56.486 54.499 52.598 -99.200 -91.000 TRP 170 1.040 26.574 32.291 46.197 -99.200 -91.000 TRP6 170 1.020 24.728 33.695 45.754 -99.200 -91.000 PHE 209 1.000 46.867 34.835 58.323 -99.200 -91.000 TYR 217 0.840 57.795 38.606 52.179 -99.200 -91.000 PHE 232 1.000 42.625 31.916 37.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5iA1 GLY 4 HA2 -0.01 -0.08 0.25 -0.51 4.01 3.66 1o5iA1 GLY 4 HA3 -0.03 0.01 0.23 -0.51 4.01 3.71 1o5iA1 ILE 5 H -0.01 0.07 0.11 -0.55 8.25 7.86 1o5iA1 ILE 5 HA -0.10 0.27 0.87 -0.75 4.18 4.47 1o5iA1 ILE 5 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 1o5iA1 ILE 5 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.43 1o5iA1 ILE 5 HG13 0.03 -0.03 -0.13 -0.04 1.21 1.04 1o5iA1 ILE 5 HG23 0.07 0.02 -0.30 -0.04 0.93 0.68 1o5iA1 ILE 5 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.72 1o5iA1 ARG 6 H -0.03 -0.03 0.04 -0.55 8.46 7.88 1o5iA1 ARG 6 HA -0.02 0.11 0.49 -0.75 4.34 4.16 1o5iA1 ARG 6 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.96 1o5iA1 ARG 6 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 1o5iA1 ARG 6 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 1o5iA1 ARG 6 HG3 -0.02 0.05 0.03 -0.04 1.67 1.70 1o5iA1 ARG 6 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1o5iA1 ARG 6 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1o5iA1 ASP 7 H -0.02 0.66 0.21 -0.55 8.40 8.70 1o5iA1 ASP 7 HA -0.02 0.02 0.38 -0.75 4.63 4.26 1o5iA1 ASP 7 HB2 -0.05 0.17 -0.01 -0.04 2.71 2.78 1o5iA1 ASP 7 HB3 -0.03 -0.07 0.13 -0.04 2.70 2.69 1o5iA1 LYS 8 H -0.05 0.38 -0.48 -0.55 8.42 7.71 1o5iA1 LYS 8 HA -0.05 0.05 0.57 -0.75 4.32 4.14 1o5iA1 LYS 8 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1o5iA1 LYS 8 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.72 1o5iA1 LYS 8 HG2 -0.16 0.04 -0.11 -0.04 1.46 1.18 1o5iA1 LYS 8 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1o5iA1 LYS 8 HD2 -0.20 0.01 -0.05 -0.04 1.69 1.41 1o5iA1 LYS 8 HD3 -0.26 -0.06 0.01 -0.04 1.68 1.33 1o5iA1 LYS 8 HE2 -1.11 0.09 0.02 -0.04 2.99 1.95 1o5iA1 LYS 8 HE3 -1.75 0.00 -0.02 -0.04 2.99 1.18 1o5iA1 GLY 9 H 0.01 0.09 0.24 -0.55 8.43 8.22 1o5iA1 GLY 9 HA2 -0.00 0.30 0.90 -0.51 4.01 4.69 1o5iA1 GLY 9 HA3 -0.00 -0.01 0.44 -0.51 4.01 3.93 1o5iA1 VAL 10 H -0.01 0.69 0.37 -0.55 8.24 8.75 1o5iA1 VAL 10 HA -0.01 0.34 1.11 -0.75 4.13 4.82 1o5iA1 VAL 10 HB -0.00 -0.06 -0.07 -0.04 2.12 1.95 1o5iA1 VAL 10 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 1o5iA1 VAL 10 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 1o5iA1 LEU 11 H -0.07 0.61 0.35 -0.55 8.37 8.71 1o5iA1 LEU 11 HA -0.05 0.32 0.93 -0.75 4.35 4.80 1o5iA1 LEU 11 HB2 -0.17 0.04 -0.02 -0.04 1.64 1.45 1o5iA1 LEU 11 HB3 -0.15 -0.02 0.11 -0.04 1.64 1.53 1o5iA1 LEU 11 HG -0.02 -0.09 -0.41 -0.04 1.64 1.08 1o5iA1 LEU 11 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.71 1o5iA1 LEU 11 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1o5iA1 VAL 12 H -0.04 0.65 0.30 -0.55 8.24 8.60 1o5iA1 VAL 12 HA -0.02 0.22 1.06 -0.75 4.13 4.65 1o5iA1 VAL 12 HB -0.06 -0.07 0.08 -0.04 2.12 2.03 1o5iA1 VAL 12 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 1o5iA1 VAL 12 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.63 1o5iA1 LEU 13 H 0.00 0.55 0.25 -0.55 8.37 8.62 1o5iA1 LEU 13 HA 0.01 0.06 0.75 -0.75 4.35 4.40 1o5iA1 LEU 13 HB2 0.01 -0.05 0.25 -0.04 1.64 1.81 1o5iA1 LEU 13 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 1o5iA1 LEU 13 HG 0.03 0.22 0.07 -0.04 1.64 1.91 1o5iA1 LEU 13 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 1o5iA1 LEU 13 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1o5iA1 ALA 14 H 0.00 0.17 0.23 -0.55 8.40 8.26 1o5iA1 ALA 14 HA -0.00 -0.11 0.46 -0.75 4.34 3.94 1o5iA1 ALA 14 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1o5iA1 ALA 15 H -0.01 0.34 -0.08 -0.55 8.40 8.11 1o5iA1 ALA 15 HA -0.01 0.09 0.57 -0.75 4.34 4.24 1o5iA1 ALA 15 HB3 -0.04 0.07 -0.29 -0.04 1.41 1.11 1o5iA1 SER 16 H -0.01 -0.00 -0.15 -0.55 8.46 7.76 1o5iA1 SER 16 HA 0.01 0.26 0.51 -0.75 4.49 4.51 1o5iA1 SER 16 HB2 -0.02 0.05 -0.13 -0.04 3.95 3.81 1o5iA1 SER 16 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.76 1o5iA1 ARG 17 H 0.00 0.09 -0.06 -0.55 8.46 7.93 1o5iA1 ARG 17 HA 0.01 0.28 0.70 -0.75 4.34 4.57 1o5iA1 ARG 17 HB2 0.00 -0.05 -0.03 -0.04 1.90 1.79 1o5iA1 ARG 17 HB3 0.01 -0.11 0.10 -0.04 1.80 1.76 1o5iA1 ARG 17 HG2 0.01 0.12 -0.01 -0.04 1.67 1.74 1o5iA1 ARG 17 HG3 0.00 -0.02 -0.57 -0.04 1.67 1.04 1o5iA1 ARG 17 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 1o5iA1 ARG 17 HD3 -0.00 -0.05 -0.09 -0.04 3.22 3.04 1o5iA1 GLY 18 H 0.02 0.16 0.16 -0.55 8.43 8.22 1o5iA1 GLY 18 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 1o5iA1 GLY 18 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 1o5iA1 ILE 19 H 0.01 0.17 0.22 -0.55 8.25 8.10 1o5iA1 ILE 19 HA 0.02 0.03 0.34 -0.75 4.18 3.82 1o5iA1 ILE 19 HB 0.01 0.05 0.17 -0.04 1.89 2.08 1o5iA1 ILE 19 HG12 0.02 0.01 0.07 -0.04 1.49 1.55 1o5iA1 ILE 19 HG13 0.02 -0.15 0.12 -0.04 1.21 1.16 1o5iA1 ILE 19 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 1o5iA1 ILE 19 HD13 0.01 0.04 0.05 -0.04 0.88 0.93 1o5iA1 GLY 20 H 0.00 0.16 -0.01 -0.55 8.43 8.04 1o5iA1 GLY 20 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 1o5iA1 GLY 20 HA3 -0.00 0.26 0.21 -0.51 4.01 3.96 1o5iA1 ARG 21 H 0.01 0.20 -0.64 -0.55 8.46 7.47 1o5iA1 ARG 21 HA -0.01 0.27 0.30 -0.75 4.34 4.15 1o5iA1 ARG 21 HB2 0.02 -0.13 -0.74 -0.04 1.90 1.01 1o5iA1 ARG 21 HB3 0.03 0.06 -0.28 -0.04 1.80 1.56 1o5iA1 ARG 21 HG2 0.04 0.00 -0.16 -0.04 1.67 1.52 1o5iA1 ARG 21 HG3 0.06 -0.04 -0.29 -0.04 1.67 1.36 1o5iA1 ARG 21 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 1o5iA1 ARG 21 HD3 0.07 0.08 -0.05 -0.04 3.22 3.28 1o5iA1 ALA 22 H 0.02 0.35 -0.23 -0.55 8.40 7.99 1o5iA1 ALA 22 HA 0.04 0.05 0.26 -0.75 4.34 3.94 1o5iA1 ALA 22 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1o5iA1 VAL 23 H 0.01 0.55 -0.26 -0.55 8.24 7.99 1o5iA1 VAL 23 HA 0.03 -0.04 0.37 -0.75 4.13 3.74 1o5iA1 VAL 23 HB -0.00 0.13 0.05 -0.04 2.12 2.25 1o5iA1 VAL 23 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1o5iA1 VAL 23 HG23 0.02 0.05 -0.01 -0.04 0.95 0.96 1o5iA1 ALA 24 H -0.03 0.52 -0.18 -0.55 8.40 8.16 1o5iA1 ALA 24 HA -0.07 0.03 0.42 -0.75 4.34 3.97 1o5iA1 ALA 24 HB3 -0.35 0.04 0.02 -0.04 1.41 1.07 1o5iA1 ASP 25 H 0.07 0.52 -0.21 -0.55 8.40 8.23 1o5iA1 ASP 25 HA 0.23 0.07 0.30 -0.75 4.63 4.48 1o5iA1 ASP 25 HB2 0.07 0.10 0.08 -0.04 2.71 2.93 1o5iA1 ASP 25 HB3 0.07 -0.05 -0.05 -0.04 2.70 2.64 1o5iA1 VAL 26 H 0.05 0.37 -0.27 -0.55 8.24 7.85 1o5iA1 VAL 26 HA 0.05 0.03 0.32 -0.75 4.13 3.77 1o5iA1 VAL 26 HB 0.04 0.04 0.04 -0.04 2.12 2.20 1o5iA1 VAL 26 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.81 1o5iA1 VAL 26 HG23 0.04 0.06 -0.04 -0.04 0.95 0.97 1o5iA1 LEU 27 H 0.04 0.44 -0.08 -0.55 8.37 8.23 1o5iA1 LEU 27 HA 0.04 0.03 0.28 -0.75 4.35 3.94 1o5iA1 LEU 27 HB2 0.03 0.10 0.02 -0.04 1.64 1.76 1o5iA1 LEU 27 HB3 0.03 0.00 -0.10 -0.04 1.64 1.53 1o5iA1 LEU 27 HG 0.04 -0.01 0.06 -0.04 1.64 1.68 1o5iA1 LEU 27 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 1o5iA1 LEU 27 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 1o5iA1 SER 28 H 0.09 0.47 -0.40 -0.55 8.46 8.07 1o5iA1 SER 28 HA 0.07 0.17 0.53 -0.75 4.49 4.50 1o5iA1 SER 28 HB2 0.16 0.12 0.11 -0.04 3.95 4.29 1o5iA1 SER 28 HB3 0.07 -0.04 -0.11 -0.04 3.93 3.81 1o5iA1 GLN 29 H 0.05 0.43 -0.14 -0.55 8.47 8.26 1o5iA1 GLN 29 HA 0.02 0.04 0.57 -0.75 4.36 4.24 1o5iA1 GLN 29 HB2 0.03 0.10 0.18 -0.04 2.15 2.43 1o5iA1 GLN 29 HB3 0.02 -0.09 0.10 -0.04 2.02 2.01 1o5iA1 GLN 29 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1o5iA1 GLN 29 HG3 0.03 0.16 0.10 -0.04 2.39 2.65 1o5iA1 GLN 29 HE21 0.02 -0.09 -0.03 -0.04 6.97 6.83 1o5iA1 GLN 29 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 1o5iA1 GLU 30 H 0.04 0.35 -0.37 -0.55 8.60 8.07 1o5iA1 GLU 30 HA 0.02 0.10 0.74 -0.75 4.29 4.39 1o5iA1 GLU 30 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 1o5iA1 GLU 30 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 1o5iA1 GLU 30 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1o5iA1 GLU 30 HG3 0.04 0.12 -0.16 -0.04 2.34 2.29 1o5iA1 GLY 31 H 0.02 0.39 -0.54 -0.55 8.43 7.76 1o5iA1 GLY 31 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1o5iA1 GLY 31 HA3 0.00 -0.05 0.31 -0.51 4.01 3.77 1o5iA1 ALA 32 H 0.02 0.42 -0.08 -0.55 8.40 8.22 1o5iA1 ALA 32 HA 0.00 0.02 0.69 -0.75 4.34 4.30 1o5iA1 ALA 32 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 1o5iA1 GLU 33 H 0.01 0.64 0.17 -0.55 8.60 8.87 1o5iA1 GLU 33 HA 0.02 0.07 0.82 -0.75 4.29 4.45 1o5iA1 GLU 33 HB2 0.00 0.02 0.05 -0.04 2.09 2.13 1o5iA1 GLU 33 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1o5iA1 GLU 33 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1o5iA1 GLU 33 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 1o5iA1 VAL 34 H 0.05 0.20 0.12 -0.55 8.24 8.06 1o5iA1 VAL 34 HA -0.00 0.22 0.76 -0.75 4.13 4.36 1o5iA1 VAL 34 HB 0.08 -0.00 0.06 -0.04 2.12 2.22 1o5iA1 VAL 34 HG13 -0.13 -0.02 -0.33 -0.04 0.97 0.45 1o5iA1 VAL 34 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 1o5iA1 THR 35 H -0.02 0.80 0.42 -0.55 8.28 8.93 1o5iA1 THR 35 HA 0.02 0.30 0.86 -0.75 4.39 4.81 1o5iA1 THR 35 HB -0.02 0.02 0.15 -0.04 4.32 4.43 1o5iA1 THR 35 HG23 0.01 -0.03 -0.31 -0.04 1.22 0.86 1o5iA1 ILE 36 H 0.03 0.69 0.31 -0.55 8.25 8.73 1o5iA1 ILE 36 HA -0.04 0.28 0.98 -0.75 4.18 4.65 1o5iA1 ILE 36 HB -0.04 -0.13 -0.04 -0.04 1.89 1.63 1o5iA1 ILE 36 HG12 0.11 0.23 -0.09 -0.04 1.49 1.69 1o5iA1 ILE 36 HG13 0.07 -0.16 -0.41 -0.04 1.21 0.67 1o5iA1 ILE 36 HG23 -0.28 0.04 -0.16 -0.04 0.93 0.48 1o5iA1 ILE 36 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.68 1o5iA1 CYS 37 H 0.00 0.41 0.31 -0.55 8.50 8.68 1o5iA1 CYS 37 HA 0.06 0.22 0.63 -0.75 4.58 4.73 1o5iA1 CYS 37 HB2 0.04 0.20 0.16 -0.04 2.97 3.33 1o5iA1 CYS 37 HB3 0.03 0.06 -0.37 -0.04 2.97 2.65 1o5iA1 ALA 38 H 0.02 0.58 0.34 -0.55 8.40 8.80 1o5iA1 ALA 38 HA -0.00 0.07 0.55 -0.75 4.34 4.20 1o5iA1 ALA 38 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1o5iA1 ARG 39 H -0.01 0.12 0.17 -0.55 8.46 8.18 1o5iA1 ARG 39 HA -0.01 0.09 0.51 -0.75 4.34 4.18 1o5iA1 ARG 39 HB2 -0.01 -0.03 0.15 -0.04 1.90 1.96 1o5iA1 ARG 39 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.77 1o5iA1 ARG 39 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1o5iA1 ARG 39 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.70 1o5iA1 ARG 39 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1o5iA1 ARG 39 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.20 1o5iA1 ASN 40 H -0.03 0.04 -0.07 -0.55 8.53 7.92 1o5iA1 ASN 40 HA -0.03 0.16 0.47 -0.75 4.76 4.61 1o5iA1 ASN 40 HB2 -0.02 0.04 0.08 -0.04 2.88 2.93 1o5iA1 ASN 40 HB3 -0.04 -0.01 0.15 -0.04 2.79 2.85 1o5iA1 ASN 40 HD21 -0.02 0.09 -0.02 -0.04 7.03 7.04 1o5iA1 ASN 40 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1o5iA1 GLU 41 H -0.04 0.28 0.23 -0.55 8.60 8.51 1o5iA1 GLU 41 HA -0.16 0.10 0.12 -0.75 4.29 3.60 1o5iA1 GLU 41 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 1o5iA1 GLU 41 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 1o5iA1 GLU 41 HG2 -0.07 0.00 -0.41 -0.04 2.34 1.82 1o5iA1 GLU 41 HG3 -0.19 -0.02 0.01 -0.04 2.34 2.11 1o5iA1 GLU 42 H -0.06 0.06 -0.16 -0.55 8.60 7.89 1o5iA1 GLU 42 HA -0.07 0.15 0.37 -0.75 4.29 3.98 1o5iA1 GLU 42 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 1o5iA1 GLU 42 HB3 -0.04 0.00 -0.08 -0.04 1.99 1.84 1o5iA1 GLU 42 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1o5iA1 GLU 42 HG3 -0.03 0.05 0.02 -0.04 2.34 2.33 1o5iA1 LEU 43 H -0.06 0.00 -0.21 -0.55 8.37 7.56 1o5iA1 LEU 43 HA -0.04 0.12 0.48 -0.75 4.35 4.16 1o5iA1 LEU 43 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 1o5iA1 LEU 43 HB3 -0.04 0.05 -0.13 -0.04 1.64 1.48 1o5iA1 LEU 43 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 1o5iA1 LEU 43 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1o5iA1 LEU 43 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 1o5iA1 LEU 44 H -0.17 0.28 -0.34 -0.55 8.37 7.60 1o5iA1 LEU 44 HA -0.12 0.05 0.38 -0.75 4.35 3.91 1o5iA1 LEU 44 HB2 -0.56 0.06 0.04 -0.04 1.64 1.14 1o5iA1 LEU 44 HB3 -0.77 0.06 -0.16 -0.04 1.64 0.73 1o5iA1 LEU 44 HG -0.11 -0.01 -0.16 -0.04 1.64 1.31 1o5iA1 LEU 44 HD13 -0.03 -0.05 -0.31 -0.04 0.93 0.50 1o5iA1 LEU 44 HD23 -0.00 -0.01 -0.25 -0.04 0.89 0.59 1o5iA1 LYS 45 H -0.35 0.63 0.01 -0.55 8.42 8.15 1o5iA1 LYS 45 HA -0.05 0.06 0.42 -0.75 4.32 4.00 1o5iA1 LYS 45 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 1o5iA1 LYS 45 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.68 1o5iA1 LYS 45 HG2 0.12 0.02 0.05 -0.04 1.46 1.60 1o5iA1 LYS 45 HG3 -0.09 -0.01 0.02 -0.04 1.46 1.34 1o5iA1 LYS 45 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1o5iA1 LYS 45 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 1o5iA1 LYS 45 HE2 0.12 0.03 -0.01 -0.04 2.99 3.09 1o5iA1 LYS 45 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 1o5iA1 ARG 46 H -0.07 0.29 -0.41 -0.55 8.46 7.72 1o5iA1 ARG 46 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1o5iA1 ARG 46 HB2 -0.02 0.08 0.09 -0.04 1.90 2.01 1o5iA1 ARG 46 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1o5iA1 ARG 46 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.61 1o5iA1 ARG 46 HG3 -0.03 0.09 0.05 -0.04 1.67 1.75 1o5iA1 ARG 46 HD2 -0.02 -0.06 -0.10 -0.04 3.22 3.00 1o5iA1 ARG 46 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1o5iA1 SER 47 H -0.01 0.31 -0.37 -0.55 8.46 7.83 1o5iA1 SER 47 HA 0.03 0.01 0.36 -0.75 4.49 4.14 1o5iA1 SER 47 HB2 0.24 -0.04 0.06 -0.04 3.95 4.17 1o5iA1 SER 47 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 1o5iA1 GLY 48 H 0.03 0.24 -0.44 -0.55 8.43 7.71 1o5iA1 GLY 48 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 1o5iA1 GLY 48 HA3 -0.10 0.08 0.54 -0.51 4.01 4.02 1o5iA1 HIS 49 H 0.14 0.03 -0.39 -0.55 8.41 7.64 1o5iA1 HIS 49 HA 0.05 0.20 0.83 -0.75 4.63 4.95 1o5iA1 HIS 49 HB2 0.08 -0.10 -0.15 -0.04 3.26 3.05 1o5iA1 HIS 49 HB3 0.06 0.16 -0.01 -0.04 3.20 3.36 1o5iA1 HIS 49 HD2 0.03 -0.05 -0.10 -0.04 6.97 6.80 1o5iA1 HIS 49 HE1 0.02 0.08 -0.32 -0.04 7.75 7.49 1o5iA1 ARG 50 H 0.15 0.24 0.21 -0.55 8.46 8.50 1o5iA1 ARG 50 HA -0.00 0.03 0.64 -0.75 4.34 4.26 1o5iA1 ARG 50 HB2 0.05 0.28 0.30 -0.04 1.90 2.48 1o5iA1 ARG 50 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1o5iA1 ARG 50 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.66 1o5iA1 ARG 50 HG3 0.03 -0.00 0.10 -0.04 1.67 1.76 1o5iA1 ARG 50 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1o5iA1 ARG 50 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1o5iA1 TYR 51 H -0.26 0.22 0.23 -0.55 8.29 7.92 1o5iA1 TYR 51 HA 0.01 0.33 0.99 -0.75 4.56 5.14 1o5iA1 TYR 51 HB2 0.02 -0.10 -0.10 -0.04 3.06 2.83 1o5iA1 TYR 51 HB3 0.04 0.11 -0.36 -0.04 2.98 2.74 1o5iA1 TYR 51 HD2 0.02 0.13 -0.33 -0.04 7.15 6.93 1o5iA1 TYR 51 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1o5iA1 VAL 52 H 0.16 0.54 0.34 -0.55 8.24 8.73 1o5iA1 VAL 52 HA 0.09 0.12 0.61 -0.75 4.13 4.20 1o5iA1 VAL 52 HB 0.05 -0.07 -0.04 -0.04 2.12 2.02 1o5iA1 VAL 52 HG13 0.02 0.04 -0.14 -0.04 0.97 0.85 1o5iA1 VAL 52 HG23 0.01 0.04 -0.23 -0.04 0.95 0.74 1o5iA1 VAL 53 H 0.12 0.20 0.08 -0.55 8.24 8.10 1o5iA1 VAL 53 HA 0.05 0.23 0.69 -0.75 4.13 4.35 1o5iA1 VAL 53 HB 0.05 0.00 0.12 -0.04 2.12 2.25 1o5iA1 VAL 53 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.86 1o5iA1 VAL 53 HG23 0.15 0.01 -0.04 -0.04 0.95 1.03 1o5iA1 CYS 54 H 0.01 0.37 -0.05 -0.55 8.50 8.28 1o5iA1 CYS 54 HA -0.02 0.17 0.79 -0.75 4.58 4.77 1o5iA1 CYS 54 HB2 -0.04 0.05 -0.14 -0.04 2.97 2.80 1o5iA1 CYS 54 HB3 0.00 0.08 -0.69 -0.04 2.97 2.32 1o5iA1 ASP 55 H -0.02 0.23 0.04 -0.55 8.40 8.10 1o5iA1 ASP 55 HA -0.02 0.09 0.86 -0.75 4.63 4.80 1o5iA1 ASP 55 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1o5iA1 ASP 55 HB3 -0.02 -0.03 0.14 -0.04 2.70 2.75 1o5iA1 LEU 56 H -0.03 0.17 0.05 -0.55 8.37 8.02 1o5iA1 LEU 56 HA -0.07 0.12 0.00 -0.75 4.35 3.65 1o5iA1 LEU 56 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.58 1o5iA1 LEU 56 HB3 -0.04 0.11 -0.01 -0.04 1.64 1.66 1o5iA1 LEU 56 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1o5iA1 LEU 56 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1o5iA1 LEU 56 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1o5iA1 ARG 57 H -0.03 -0.02 -0.12 -0.55 8.46 7.74 1o5iA1 ARG 57 HA -0.03 0.13 0.45 -0.75 4.34 4.13 1o5iA1 ARG 57 HB2 -0.02 -0.11 0.10 -0.04 1.90 1.82 1o5iA1 ARG 57 HB3 -0.02 0.08 -0.04 -0.04 1.80 1.78 1o5iA1 ARG 57 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1o5iA1 ARG 57 HG3 -0.02 0.06 0.01 -0.04 1.67 1.68 1o5iA1 ARG 57 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1o5iA1 ARG 57 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1o5iA1 LYS 58 H -0.03 -0.04 -0.26 -0.55 8.42 7.54 1o5iA1 LYS 58 HA -0.03 0.11 0.16 -0.75 4.32 3.81 1o5iA1 ASP 59 H -0.06 0.48 -0.13 -0.55 8.40 8.14 1o5iA1 ASP 59 HA -0.06 0.24 0.81 -0.75 4.63 4.87 1o5iA1 ASP 59 HB2 -0.05 0.00 0.15 -0.04 2.71 2.77 1o5iA1 ASP 59 HB3 -0.05 -0.06 0.14 -0.04 2.70 2.69 1o5iA1 LEU 60 H -0.12 0.33 0.02 -0.55 8.37 8.05 1o5iA1 LEU 60 HA -0.32 0.05 0.45 -0.75 4.35 3.77 1o5iA1 LEU 60 HB2 -0.19 0.03 0.09 -0.04 1.64 1.54 1o5iA1 LEU 60 HB3 -0.72 0.05 -0.04 -0.04 1.64 0.88 1o5iA1 LEU 60 HG -0.10 0.13 0.06 -0.04 1.64 1.69 1o5iA1 LEU 60 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1o5iA1 LEU 60 HD23 -0.15 -0.05 -0.03 -0.04 0.89 0.62 1o5iA1 ASP 61 H -0.14 0.13 -0.17 -0.55 8.40 7.67 1o5iA1 ASP 61 HA -0.06 0.14 0.41 -0.75 4.63 4.37 1o5iA1 ASP 61 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 1o5iA1 ASP 61 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1o5iA1 LEU 62 H -0.11 0.18 -0.36 -0.55 8.37 7.54 1o5iA1 LEU 62 HA -0.02 0.10 0.55 -0.75 4.35 4.24 1o5iA1 LEU 62 HB2 -0.06 0.14 0.15 -0.04 1.64 1.83 1o5iA1 LEU 62 HB3 -0.02 0.03 0.04 -0.04 1.64 1.64 1o5iA1 LEU 62 HG -0.04 -0.08 0.01 -0.04 1.64 1.49 1o5iA1 LEU 62 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1o5iA1 LEU 62 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 1o5iA1 LEU 63 H -0.16 0.18 -0.13 -0.55 8.37 7.71 1o5iA1 LEU 63 HA 0.00 0.02 0.35 -0.75 4.35 3.97 1o5iA1 LEU 63 HB2 -0.11 -0.11 0.03 -0.04 1.64 1.41 1o5iA1 LEU 63 HB3 -0.39 0.19 0.13 -0.04 1.64 1.53 1o5iA1 LEU 63 HG 0.21 0.14 -0.28 -0.04 1.64 1.67 1o5iA1 LEU 63 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.86 1o5iA1 LEU 63 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1o5iA1 PHE 64 H -0.27 0.30 -0.18 -0.55 8.34 7.65 1o5iA1 PHE 64 HA 0.07 0.23 0.30 -0.75 4.62 4.46 1o5iA1 PHE 64 HB2 -0.04 -0.05 0.06 -0.04 3.15 3.08 1o5iA1 PHE 64 HB3 -0.10 0.06 0.02 -0.04 3.06 3.00 1o5iA1 PHE 64 HD2 -0.10 0.01 -0.10 -0.04 7.28 7.05 1o5iA1 PHE 64 HE2 -0.08 -0.05 -0.08 -0.04 7.38 7.13 1o5iA1 PHE 64 HZ -0.09 -0.05 -0.24 -0.04 7.32 6.90 1o5iA1 GLU 65 H 0.09 0.31 -0.39 -0.55 8.60 8.06 1o5iA1 GLU 65 HA 0.08 0.06 0.48 -0.75 4.29 4.16 1o5iA1 LYS 66 H 0.06 0.46 -0.10 -0.55 8.42 8.28 1o5iA1 LYS 66 HA 0.03 0.05 0.39 -0.75 4.32 4.04 1o5iA1 VAL 67 H 0.13 0.52 -0.30 -0.55 8.24 8.05 1o5iA1 VAL 67 HA 0.06 0.07 0.77 -0.75 4.13 4.28 1o5iA1 VAL 67 HB 0.16 0.05 0.04 -0.04 2.12 2.32 1o5iA1 VAL 67 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 1o5iA1 VAL 67 HG23 0.03 -0.04 -0.22 -0.04 0.95 0.68 1o5iA1 LYS 68 H 0.08 0.07 0.03 -0.55 8.42 8.04 1o5iA1 LYS 68 HA 0.15 0.28 0.18 -0.75 4.32 4.18 1o5iA1 LYS 68 HB2 0.06 -0.08 0.14 -0.04 1.87 1.95 1o5iA1 LYS 68 HB3 0.07 -0.02 -0.05 -0.04 1.79 1.74 1o5iA1 LYS 68 HG2 0.07 0.14 -0.11 -0.04 1.46 1.52 1o5iA1 LYS 68 HG3 0.04 -0.06 0.00 -0.04 1.46 1.40 1o5iA1 LYS 68 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 1o5iA1 LYS 68 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 1o5iA1 LYS 68 HE2 0.04 -0.11 0.01 -0.04 2.99 2.89 1o5iA1 LYS 68 HE3 0.08 0.30 0.04 -0.04 2.99 3.36 1o5iA1 GLU 69 H 0.08 0.12 0.14 -0.55 8.60 8.39 1o5iA1 GLU 69 HA 0.20 0.23 0.78 -0.75 4.29 4.76 1o5iA1 VAL 70 H 0.05 0.32 0.06 -0.55 8.24 8.13 1o5iA1 VAL 70 HA -0.04 0.01 0.68 -0.75 4.13 4.02 1o5iA1 VAL 70 HB -0.48 -0.03 -0.47 -0.04 2.12 1.10 1o5iA1 VAL 70 HG13 -0.20 0.01 -0.30 -0.04 0.97 0.44 1o5iA1 VAL 70 HG23 -0.19 0.03 -0.32 -0.04 0.95 0.42 1o5iA1 ASP 71 H 0.04 0.20 0.30 -0.55 8.40 8.40 1o5iA1 ASP 71 HA 0.17 0.18 0.80 -0.75 4.63 5.02 1o5iA1 ASP 71 HB2 0.17 0.04 0.13 -0.04 2.71 3.02 1o5iA1 ASP 71 HB3 0.40 0.08 0.08 -0.04 2.70 3.23 1o5iA1 ILE 72 H 0.05 0.45 0.22 -0.55 8.25 8.42 1o5iA1 ILE 72 HA 0.03 0.29 1.00 -0.75 4.18 4.75 1o5iA1 ILE 72 HB 0.07 -0.03 0.05 -0.04 1.89 1.94 1o5iA1 ILE 72 HG12 0.22 0.11 -0.10 -0.04 1.49 1.68 1o5iA1 ILE 72 HG13 0.37 -0.08 -0.69 -0.04 1.21 0.78 1o5iA1 ILE 72 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.67 1o5iA1 ILE 72 HD13 0.18 -0.01 -0.16 -0.04 0.88 0.86 1o5iA1 LEU 73 H -0.01 0.64 0.28 -0.55 8.37 8.73 1o5iA1 LEU 73 HA -0.04 0.16 0.96 -0.75 4.35 4.68 1o5iA1 LEU 73 HB2 -0.03 0.04 -0.17 -0.04 1.64 1.45 1o5iA1 LEU 73 HB3 0.01 0.07 0.18 -0.04 1.64 1.86 1o5iA1 LEU 73 HG 0.04 -0.10 -0.29 -0.04 1.64 1.25 1o5iA1 LEU 73 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 1o5iA1 LEU 73 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.83 1o5iA1 VAL 74 H -0.01 0.71 0.36 -0.55 8.24 8.74 1o5iA1 VAL 74 HA 0.01 0.30 1.15 -0.75 4.13 4.84 1o5iA1 VAL 74 HB -0.00 -0.10 0.25 -0.04 2.12 2.23 1o5iA1 VAL 74 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 1o5iA1 VAL 74 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1o5iA1 LEU 75 H 0.02 0.67 0.41 -0.55 8.37 8.92 1o5iA1 LEU 75 HA 0.03 0.06 0.70 -0.75 4.35 4.39 1o5iA1 LEU 75 HB2 0.04 -0.08 0.16 -0.04 1.64 1.73 1o5iA1 LEU 75 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 1o5iA1 LEU 75 HG 0.05 0.07 -0.08 -0.04 1.64 1.63 1o5iA1 LEU 75 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1o5iA1 LEU 75 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 1o5iA1 ASN 76 H 0.02 0.31 0.26 -0.55 8.53 8.57 1o5iA1 ASN 76 HA 0.01 0.15 0.77 -0.75 4.76 4.93 1o5iA1 ASN 76 HB2 0.01 0.04 -0.38 -0.04 2.88 2.51 1o5iA1 ASN 76 HB3 0.00 0.30 -0.11 -0.04 2.79 2.95 1o5iA1 ASN 76 HD21 -0.00 -0.25 0.10 -0.04 7.03 6.84 1o5iA1 ASN 76 HD22 -0.00 0.34 0.03 -0.04 7.74 8.07 1o5iA1 ALA 77 H -0.00 0.31 0.23 -0.55 8.40 8.39 1o5iA1 ALA 77 HA -0.00 0.03 0.68 -0.75 4.34 4.30 1o5iA1 ALA 77 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 1o5iA1 GLY 78 H -0.01 0.04 0.15 -0.55 8.43 8.07 1o5iA1 GLY 78 HA2 -0.01 0.03 0.66 -0.51 4.01 4.17 1o5iA1 GLY 78 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.81 1o5iA1 GLY 79 H -0.02 0.05 0.16 -0.55 8.43 8.08 1o5iA1 GLY 79 HA2 -0.04 0.16 0.61 -0.51 4.01 4.22 1o5iA1 GLY 79 HA3 -0.05 -0.01 0.33 -0.51 4.01 3.77 1o5iA1 PRO 80 HA -0.04 0.10 0.42 -0.51 4.44 4.40 1o5iA1 PRO 80 HB2 -0.08 -0.02 0.08 -0.04 2.28 2.22 1o5iA1 PRO 80 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1o5iA1 PRO 80 HG2 -0.07 -0.06 -0.11 -0.04 2.03 1.75 1o5iA1 PRO 80 HG3 -0.04 0.07 -0.04 -0.04 2.03 1.98 1o5iA1 PRO 80 HD2 -0.06 0.04 0.13 -0.04 3.68 3.74 1o5iA1 PRO 80 HD3 -0.04 0.27 0.21 -0.04 3.65 4.05 1o5iA1 LYS 81 H -0.08 0.07 0.12 -0.55 8.42 7.98 1o5iA1 LYS 81 HA -0.06 0.06 0.34 -0.75 4.32 3.90 1o5iA1 LYS 81 HB2 -0.07 -0.05 0.16 -0.04 1.87 1.86 1o5iA1 LYS 81 HB3 -0.11 -0.04 0.05 -0.04 1.79 1.65 1o5iA1 LYS 81 HG2 -0.06 0.23 0.05 -0.04 1.46 1.64 1o5iA1 LYS 81 HG3 -0.05 -0.02 0.09 -0.04 1.46 1.44 1o5iA1 LYS 81 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.64 1o5iA1 LYS 81 HD3 -0.07 -0.12 0.05 -0.04 1.68 1.50 1o5iA1 LYS 81 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1o5iA1 LYS 81 HE3 -0.04 0.04 0.07 -0.04 2.99 3.01 1o5iA1 ALA 82 H -0.06 0.12 0.23 -0.55 8.40 8.15 1o5iA1 ALA 82 HA -0.09 0.15 0.92 -0.75 4.34 4.57 1o5iA1 ALA 82 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.40 1o5iA1 GLY 83 H -0.16 0.74 0.37 -0.55 8.43 8.84 1o5iA1 GLY 83 HA2 -0.19 -0.02 0.44 -0.51 4.01 3.73 1o5iA1 GLY 83 HA3 -0.09 0.16 0.33 -0.51 4.01 3.90 1o5iA1 PHE 84 H 0.05 0.12 0.15 -0.55 8.34 8.11 1o5iA1 PHE 84 HA 0.32 0.22 0.84 -0.75 4.62 5.25 1o5iA1 PHE 84 HB2 0.09 -0.00 0.12 -0.04 3.15 3.31 1o5iA1 PHE 84 HB3 0.16 -0.03 0.18 -0.04 3.06 3.33 1o5iA1 PHE 84 HD2 0.16 0.05 0.04 -0.04 7.28 7.49 1o5iA1 PHE 84 HE2 0.07 0.02 -0.13 -0.04 7.38 7.30 1o5iA1 PHE 84 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 1o5iA1 PHE 85 H 0.36 0.19 0.16 -0.55 8.34 8.49 1o5iA1 PHE 85 HA -0.34 0.08 0.16 -0.75 4.62 3.76 1o5iA1 PHE 85 HB2 -0.24 0.03 0.15 -0.04 3.15 3.06 1o5iA1 PHE 85 HB3 -0.01 -0.01 0.14 -0.04 3.06 3.14 1o5iA1 PHE 85 HD2 -0.19 -0.02 -0.02 -0.04 7.28 7.00 1o5iA1 PHE 85 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.21 1o5iA1 PHE 85 HZ -0.08 0.01 -0.02 -0.04 7.32 7.19 1o5iA1 ASP 86 H 0.11 0.04 -0.12 -0.55 8.40 7.88 1o5iA1 ASP 86 HA -0.20 0.14 0.43 -0.75 4.63 4.25 1o5iA1 ASP 86 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.65 1o5iA1 ASP 86 HB3 -0.01 0.05 0.07 -0.04 2.70 2.76 1o5iA1 GLU 87 H 0.02 0.25 -0.35 -0.55 8.60 7.97 1o5iA1 GLU 87 HA -0.03 0.21 0.88 -0.75 4.29 4.60 1o5iA1 GLU 87 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 1o5iA1 GLU 87 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1o5iA1 GLU 87 HG2 0.08 0.08 0.09 -0.04 2.34 2.55 1o5iA1 GLU 87 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1o5iA1 LEU 88 H -0.14 0.45 -0.32 -0.55 8.37 7.82 1o5iA1 LEU 88 HA -0.10 0.08 0.84 -0.75 4.35 4.42 1o5iA1 LEU 88 HB2 -0.09 0.12 -0.01 -0.04 1.64 1.61 1o5iA1 LEU 88 HB3 -0.22 -0.07 -0.08 -0.04 1.64 1.23 1o5iA1 LEU 88 HG -0.10 0.12 -0.48 -0.04 1.64 1.14 1o5iA1 LEU 88 HD13 -0.21 -0.01 -0.23 -0.04 0.93 0.44 1o5iA1 LEU 88 HD23 -0.17 0.01 -0.24 -0.04 0.89 0.45 1o5iA1 THR 89 H -0.06 0.04 0.14 -0.55 8.28 7.85 1o5iA1 THR 89 HA -0.03 0.29 0.73 -0.75 4.39 4.63 1o5iA1 THR 89 HB -0.01 -0.06 0.17 -0.04 4.32 4.39 1o5iA1 THR 89 HG23 -0.04 0.07 -0.06 -0.04 1.22 1.15 1o5iA1 ASN 90 H 0.02 0.25 0.18 -0.55 8.53 8.43 1o5iA1 ASN 90 HA 0.17 0.12 0.54 -0.75 4.76 4.84 1o5iA1 ASN 90 HB2 0.02 -0.00 0.14 -0.04 2.88 3.00 1o5iA1 ASN 90 HB3 0.04 0.06 0.08 -0.04 2.79 2.93 1o5iA1 ASN 90 HD21 -0.01 0.06 0.04 -0.04 7.03 7.08 1o5iA1 ASN 90 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 1o5iA1 GLU 91 H 0.03 0.11 -0.10 -0.55 8.60 8.10 1o5iA1 GLU 91 HA 0.03 0.12 0.44 -0.75 4.29 4.12 1o5iA1 GLU 91 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1o5iA1 GLU 91 HB3 -0.00 0.05 -0.07 -0.04 1.99 1.92 1o5iA1 GLU 91 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1o5iA1 GLU 91 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1o5iA1 ASP 92 H -0.01 0.11 -0.33 -0.55 8.40 7.62 1o5iA1 ASP 92 HA -0.07 0.07 0.50 -0.75 4.63 4.37 1o5iA1 ASP 92 HB2 -0.17 0.15 0.15 -0.04 2.71 2.80 1o5iA1 ASP 92 HB3 -0.23 0.03 0.03 -0.04 2.70 2.50 1o5iA1 PHE 93 H 0.10 0.37 -0.12 -0.55 8.34 8.14 1o5iA1 PHE 93 HA 0.02 0.04 0.53 -0.75 4.62 4.45 1o5iA1 PHE 93 HB2 0.01 0.11 0.12 -0.04 3.15 3.35 1o5iA1 PHE 93 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 1o5iA1 PHE 93 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 1o5iA1 PHE 93 HE2 0.05 0.08 -0.21 -0.04 7.38 7.26 1o5iA1 PHE 93 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.18 1o5iA1 LYS 94 H 0.12 0.43 -0.16 -0.55 8.42 8.25 1o5iA1 LYS 94 HA 0.09 0.07 0.44 -0.75 4.32 4.16 1o5iA1 LYS 94 HB2 0.07 0.12 0.12 -0.04 1.87 2.14 1o5iA1 LYS 94 HB3 0.04 0.04 0.12 -0.04 1.79 1.94 1o5iA1 LYS 94 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1o5iA1 LYS 94 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1o5iA1 LYS 94 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.65 1o5iA1 LYS 94 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1o5iA1 LYS 94 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1o5iA1 LYS 94 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1o5iA1 GLU 95 H 0.02 0.60 -0.07 -0.55 8.60 8.60 1o5iA1 GLU 95 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1o5iA1 GLU 95 HB2 -0.02 0.13 0.21 -0.04 2.09 2.37 1o5iA1 GLU 95 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.89 1o5iA1 GLU 95 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1o5iA1 GLU 95 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.35 1o5iA1 ALA 96 H -0.00 0.40 -0.27 -0.55 8.40 7.99 1o5iA1 ALA 96 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1o5iA1 ALA 96 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1o5iA1 ILE 97 H 0.08 0.53 -0.14 -0.55 8.25 8.17 1o5iA1 ILE 97 HA 0.14 0.03 0.48 -0.75 4.18 4.08 1o5iA1 ILE 97 HB 0.10 0.13 0.22 -0.04 1.89 2.31 1o5iA1 ILE 97 HG12 0.13 0.10 0.11 -0.04 1.49 1.78 1o5iA1 ILE 97 HG13 0.12 -0.01 0.01 -0.04 1.21 1.29 1o5iA1 ILE 97 HG23 0.19 -0.01 -0.14 -0.04 0.93 0.93 1o5iA1 ILE 97 HD13 0.08 -0.01 0.00 -0.04 0.88 0.91 1o5iA1 ASP 98 H 0.05 0.61 -0.08 -0.55 8.40 8.43 1o5iA1 ASP 98 HA -0.00 -0.02 0.50 -0.75 4.63 4.35 1o5iA1 ASP 98 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 1o5iA1 ASP 98 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1o5iA1 SER 99 H 0.02 0.52 -0.16 -0.55 8.46 8.29 1o5iA1 SER 99 HA -0.01 0.05 0.38 -0.75 4.49 4.16 1o5iA1 SER 99 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 1o5iA1 SER 99 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 1o5iA1 LEU 100 H 0.04 0.63 0.04 -0.55 8.37 8.54 1o5iA1 LEU 100 HA 0.04 0.12 0.62 -0.75 4.35 4.37 1o5iA1 LEU 100 HB2 0.05 0.07 0.01 -0.04 1.64 1.73 1o5iA1 LEU 100 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1o5iA1 LEU 100 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1o5iA1 LEU 100 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1o5iA1 LEU 100 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.79 1o5iA1 PHE 101 H 0.11 0.23 -0.37 -0.55 8.34 7.76 1o5iA1 PHE 101 HA -0.05 0.18 0.96 -0.75 4.62 4.95 1o5iA1 PHE 101 HB2 -0.02 0.08 -0.07 -0.04 3.15 3.11 1o5iA1 PHE 101 HB3 -0.03 0.14 0.25 -0.04 3.06 3.39 1o5iA1 PHE 101 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 1o5iA1 PHE 101 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.22 1o5iA1 PHE 101 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 1o5iA1 LEU 102 H -0.09 0.50 0.26 -0.55 8.37 8.49 1o5iA1 LEU 102 HA -0.61 0.04 0.23 -0.75 4.35 3.25 1o5iA1 LEU 102 HB2 -0.11 0.02 0.22 -0.04 1.64 1.73 1o5iA1 LEU 102 HB3 -0.18 0.02 0.06 -0.04 1.64 1.49 1o5iA1 LEU 102 HG -0.08 0.03 0.02 -0.04 1.64 1.57 1o5iA1 LEU 102 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1o5iA1 LEU 102 HD23 -0.36 0.01 -0.01 -0.04 0.89 0.48 1o5iA1 ASN 103 H -0.08 0.65 0.03 -0.55 8.53 8.59 1o5iA1 ASN 103 HA -0.06 0.04 0.51 -0.75 4.76 4.49 1o5iA1 ASN 103 HB2 -0.03 0.15 0.12 -0.04 2.88 3.08 1o5iA1 ASN 103 HB3 -0.02 -0.05 -0.04 -0.04 2.79 2.63 1o5iA1 ASN 103 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.98 1o5iA1 ASN 103 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.68 1o5iA1 MET 104 H -0.08 0.25 -0.49 -0.55 8.47 7.60 1o5iA1 MET 104 HA 0.01 0.04 0.50 -0.75 4.52 4.31 1o5iA1 MET 104 HB2 -0.02 0.20 0.02 -0.04 2.15 2.31 1o5iA1 MET 104 HB3 0.04 -0.03 -0.03 -0.04 2.03 1.96 1o5iA1 MET 104 HG2 0.02 0.02 -0.24 -0.04 2.63 2.38 1o5iA1 MET 104 HG3 0.05 0.10 -0.10 -0.04 2.56 2.58 1o5iA1 MET 104 HE3 0.02 0.03 -0.11 -0.04 2.10 2.00 1o5iA1 ILE 105 H -0.30 0.45 -0.07 -0.55 8.25 7.78 1o5iA1 ILE 105 HA -0.32 0.04 0.45 -0.75 4.18 3.59 1o5iA1 ILE 105 HB -0.41 0.15 0.13 -0.04 1.89 1.72 1o5iA1 ILE 105 HG12 -1.41 -0.02 -0.01 -0.04 1.49 0.02 1o5iA1 ILE 105 HG13 -0.81 0.22 -0.03 -0.04 1.21 0.55 1o5iA1 ILE 105 HG23 -0.34 -0.00 -0.13 -0.04 0.93 0.42 1o5iA1 ILE 105 HD13 -0.99 -0.02 -0.06 -0.04 0.88 -0.23 1o5iA1 LYS 106 H -0.13 0.41 -0.17 -0.55 8.42 7.98 1o5iA1 LYS 106 HA -0.05 0.04 0.44 -0.75 4.32 4.00 1o5iA1 LYS 106 HB2 0.03 0.17 0.12 -0.04 1.87 2.14 1o5iA1 LYS 106 HB3 0.10 -0.03 -0.00 -0.04 1.79 1.82 1o5iA1 LYS 106 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1o5iA1 LYS 106 HG3 -0.09 0.20 0.10 -0.04 1.46 1.63 1o5iA1 LYS 106 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1o5iA1 LYS 106 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1o5iA1 LYS 106 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1o5iA1 LYS 106 HE3 -0.06 -0.05 -0.10 -0.04 2.99 2.74 1o5iA1 ILE 107 H 0.05 0.29 -0.37 -0.55 8.25 7.67 1o5iA1 ILE 107 HA 0.25 0.05 0.36 -0.75 4.18 4.09 1o5iA1 ILE 107 HB 0.11 0.09 0.15 -0.04 1.89 2.20 1o5iA1 ILE 107 HG12 0.30 -0.02 -0.02 -0.04 1.49 1.71 1o5iA1 ILE 107 HG13 0.14 0.09 0.04 -0.04 1.21 1.44 1o5iA1 ILE 107 HG23 0.30 -0.01 -0.19 -0.04 0.93 1.00 1o5iA1 ILE 107 HD13 0.08 -0.04 -0.04 -0.04 0.88 0.84 1o5iA1 VAL 108 H 0.06 0.53 -0.08 -0.55 8.24 8.19 1o5iA1 VAL 108 HA 0.11 0.04 0.43 -0.75 4.13 3.96 1o5iA1 VAL 108 HB 0.12 0.04 0.15 -0.04 2.12 2.39 1o5iA1 VAL 108 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 1o5iA1 VAL 108 HG23 0.21 0.06 -0.01 -0.04 0.95 1.16 1o5iA1 ARG 109 H -0.00 0.58 -0.06 -0.55 8.46 8.42 1o5iA1 ARG 109 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 1o5iA1 ARG 109 HB2 -0.04 0.04 0.12 -0.04 1.90 1.98 1o5iA1 ARG 109 HB3 -0.09 0.09 0.09 -0.04 1.80 1.84 1o5iA1 ARG 109 HG2 -0.09 0.03 -0.01 -0.04 1.67 1.56 1o5iA1 ARG 109 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 1o5iA1 ARG 109 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.06 1o5iA1 ARG 109 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.07 1o5iA1 ASN 110 H -0.23 0.29 -0.55 -0.55 8.53 7.50 1o5iA1 ASN 110 HA -0.43 -0.01 0.36 -0.75 4.76 3.92 1o5iA1 ASN 110 HB2 -1.18 -0.01 0.11 -0.04 2.88 1.75 1o5iA1 ASN 110 HB3 -1.13 0.10 0.10 -0.04 2.79 1.82 1o5iA1 ASN 110 HD21 -0.72 0.07 0.01 -0.04 7.03 6.34 1o5iA1 ASN 110 HD22 -2.05 0.04 -0.18 -0.04 7.74 5.51 1o5iA1 TYR 111 H -0.10 0.41 0.01 -0.55 8.29 8.06 1o5iA1 TYR 111 HA -0.07 0.12 0.57 -0.75 4.56 4.43 1o5iA1 TYR 111 HB2 -0.01 0.04 0.08 -0.04 3.06 3.13 1o5iA1 TYR 111 HB3 -0.00 -0.00 0.05 -0.04 2.98 2.99 1o5iA1 TYR 111 HD2 0.03 0.00 -0.05 -0.04 7.15 7.09 1o5iA1 TYR 111 HE2 0.15 0.07 -0.23 -0.04 6.85 6.80 1o5iA1 LEU 112 H -0.01 0.56 -0.12 -0.55 8.37 8.26 1o5iA1 LEU 112 HA 0.01 0.03 0.45 -0.75 4.35 4.09 1o5iA1 LEU 112 HB2 0.00 0.07 -0.04 -0.04 1.64 1.63 1o5iA1 LEU 112 HB3 -0.04 0.10 0.01 -0.04 1.64 1.67 1o5iA1 LEU 112 HG -0.08 -0.03 -0.22 -0.04 1.64 1.26 1o5iA1 LEU 112 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1o5iA1 LEU 112 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.67 1o5iA1 PRO 113 HA -0.07 0.03 0.44 -0.51 4.44 4.32 1o5iA1 PRO 113 HB2 -0.05 0.04 0.01 -0.04 2.28 2.24 1o5iA1 PRO 113 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.98 1o5iA1 PRO 113 HG2 -0.09 0.08 0.09 -0.04 2.03 2.07 1o5iA1 PRO 113 HG3 -0.08 -0.03 0.07 -0.04 2.03 1.96 1o5iA1 PRO 113 HD2 -0.08 0.30 -0.24 -0.04 3.68 3.62 1o5iA1 PRO 113 HD3 -0.07 0.19 0.06 -0.04 3.65 3.79 1o5iA1 ALA 114 H 0.01 0.26 -0.21 -0.55 8.40 7.91 1o5iA1 ALA 114 HA 0.02 0.03 0.56 -0.75 4.34 4.19 1o5iA1 ALA 114 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1o5iA1 MET 115 H 0.04 0.30 -0.12 -0.55 8.47 8.13 1o5iA1 MET 115 HA 0.10 0.11 0.65 -0.75 4.52 4.62 1o5iA1 MET 115 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1o5iA1 MET 115 HB3 0.02 0.03 -0.04 -0.04 2.03 2.00 1o5iA1 MET 115 HG2 0.08 0.05 0.28 -0.04 2.63 3.00 1o5iA1 MET 115 HG3 0.06 0.09 0.19 -0.04 2.56 2.86 1o5iA1 MET 115 HE3 0.03 -0.01 -0.28 -0.04 2.10 1.80 1o5iA1 LYS 116 H -0.03 0.42 -0.07 -0.55 8.42 8.18 1o5iA1 LYS 116 HA 0.02 0.10 0.46 -0.75 4.32 4.15 1o5iA1 LYS 116 HB2 -0.12 0.07 0.16 -0.04 1.87 1.94 1o5iA1 LYS 116 HB3 -0.21 -0.04 -0.04 -0.04 1.79 1.45 1o5iA1 LYS 116 HG2 -0.81 -0.00 0.01 -0.04 1.46 0.62 1o5iA1 LYS 116 HG3 -0.21 0.03 -0.01 -0.04 1.46 1.23 1o5iA1 LYS 116 HD2 -0.24 -0.04 -0.12 -0.04 1.69 1.24 1o5iA1 LYS 116 HD3 -0.21 -0.02 -0.06 -0.04 1.68 1.35 1o5iA1 LYS 116 HE2 -0.37 -0.03 -0.03 -0.04 2.99 2.52 1o5iA1 LYS 116 HE3 -1.07 0.04 -0.04 -0.04 2.99 1.88 1o5iA1 GLU 117 H 0.01 0.47 -0.12 -0.55 8.60 8.41 1o5iA1 GLU 117 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 1o5iA1 GLU 117 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 1o5iA1 GLU 117 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1o5iA1 LYS 118 H 0.07 0.40 -0.27 -0.55 8.42 8.07 1o5iA1 LYS 118 HA 0.07 0.01 0.58 -0.75 4.32 4.22 1o5iA1 LYS 118 HB2 0.12 0.19 0.24 -0.04 1.87 2.38 1o5iA1 LYS 118 HB3 0.14 -0.05 0.11 -0.04 1.79 1.95 1o5iA1 LYS 118 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 1o5iA1 LYS 118 HG3 0.05 -0.07 -0.01 -0.04 1.46 1.39 1o5iA1 LYS 118 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.70 1o5iA1 LYS 118 HD3 0.10 0.07 -0.01 -0.04 1.68 1.80 1o5iA1 LYS 118 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1o5iA1 LYS 118 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.85 1o5iA1 GLY 119 H 0.12 0.37 -0.31 -0.55 8.43 8.06 1o5iA1 GLY 119 HA2 0.15 0.10 0.42 -0.51 4.01 4.17 1o5iA1 GLY 119 HA3 0.13 -0.09 0.50 -0.51 4.01 4.05 1o5iA1 TRP 120 H 0.25 0.21 -0.21 -0.55 7.97 7.67 1o5iA1 TRP 120 HA 0.02 0.28 0.72 -0.75 4.62 4.88 1o5iA1 TRP 120 HB2 0.01 0.02 -0.19 -0.04 3.23 3.04 1o5iA1 TRP 120 HB3 0.01 -0.11 -0.00 -0.04 3.23 3.08 1o5iA1 TRP 120 HD1 0.01 -0.01 0.12 -0.04 7.22 7.30 1o5iA1 TRP 120 HE1 -0.01 -0.07 0.05 -0.04 10.20 10.13 1o5iA1 TRP 120 HE3 -0.00 -0.06 -0.32 -0.04 7.59 7.17 1o5iA1 TRP 120 HZ2 -0.03 -0.03 -0.19 -0.04 7.44 7.15 1o5iA1 TRP 120 HZ3 -0.01 -0.10 -0.19 -0.04 7.13 6.78 1o5iA1 TRP 120 HH2 -0.02 0.11 -0.08 -0.04 7.19 7.16 1o5iA1 GLY 121 H -0.97 0.61 0.30 -0.55 8.43 7.82 1o5iA1 GLY 121 HA2 -0.09 0.18 0.45 -0.51 4.01 4.03 1o5iA1 GLY 121 HA3 -0.17 -0.06 0.47 -0.51 4.01 3.74 1o5iA1 ARG 122 H -0.16 0.45 0.33 -0.55 8.46 8.53 1o5iA1 ARG 122 HA -0.29 0.17 0.65 -0.75 4.34 4.12 1o5iA1 ARG 122 HB2 -0.08 -0.13 0.16 -0.04 1.90 1.81 1o5iA1 ARG 122 HB3 -0.12 -0.06 -0.06 -0.04 1.80 1.51 1o5iA1 ARG 122 HG2 -0.89 0.02 -0.33 -0.04 1.67 0.42 1o5iA1 ARG 122 HG3 -0.03 0.07 0.02 -0.04 1.67 1.68 1o5iA1 ARG 122 HD2 -0.15 0.25 0.08 -0.04 3.22 3.36 1o5iA1 ARG 122 HD3 -0.22 -0.12 0.04 -0.04 3.22 2.88 1o5iA1 ILE 123 H -0.12 0.82 0.34 -0.55 8.25 8.74 1o5iA1 ILE 123 HA -0.02 0.24 0.91 -0.75 4.18 4.55 1o5iA1 ILE 123 HB -0.05 -0.05 0.19 -0.04 1.89 1.94 1o5iA1 ILE 123 HG12 -0.00 0.06 -0.04 -0.04 1.49 1.46 1o5iA1 ILE 123 HG13 -0.06 0.04 -0.22 -0.04 1.21 0.94 1o5iA1 ILE 123 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.78 1o5iA1 ILE 123 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1o5iA1 VAL 124 H -0.01 0.61 0.33 -0.55 8.24 8.63 1o5iA1 VAL 124 HA -0.01 0.38 0.94 -0.75 4.13 4.69 1o5iA1 VAL 124 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 1o5iA1 VAL 124 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.69 1o5iA1 VAL 124 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 1o5iA1 ALA 125 H 0.01 0.65 0.42 -0.55 8.40 8.93 1o5iA1 ALA 125 HA 0.03 0.14 1.06 -0.75 4.34 4.81 1o5iA1 ALA 125 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 1o5iA1 ILE 126 H 0.01 0.77 0.35 -0.55 8.25 8.83 1o5iA1 ILE 126 HA 0.01 0.13 0.95 -0.75 4.18 4.52 1o5iA1 ILE 126 HB 0.01 0.03 0.34 -0.04 1.89 2.23 1o5iA1 ILE 126 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.42 1o5iA1 ILE 126 HG13 0.01 0.01 -0.11 -0.04 1.21 1.08 1o5iA1 ILE 126 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1o5iA1 ILE 126 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1o5iA1 THR 127 H 0.00 0.62 0.25 -0.55 8.28 8.61 1o5iA1 THR 127 HA -0.02 0.17 0.87 -0.75 4.39 4.66 1o5iA1 THR 127 HB -0.04 -0.04 0.14 -0.04 4.32 4.34 1o5iA1 THR 127 HG23 0.00 0.04 -0.20 -0.04 1.22 1.03 1o5iA1 SER 128 H -0.05 0.28 0.17 -0.55 8.46 8.32 1o5iA1 SER 128 HA -0.03 0.30 0.58 -0.75 4.49 4.59 1o5iA1 SER 128 HB2 -0.14 0.21 -0.04 -0.04 3.95 3.94 1o5iA1 SER 128 HB3 -0.16 -0.01 -0.13 -0.04 3.93 3.58 1o5iA1 PHE 129 H 0.16 0.58 -0.03 -0.55 8.34 8.50 1o5iA1 PHE 129 HA -0.03 0.12 0.42 -0.75 4.62 4.38 1o5iA1 PHE 129 HB2 -0.00 -0.00 0.01 -0.04 3.15 3.12 1o5iA1 PHE 129 HB3 -0.04 0.12 -0.31 -0.04 3.06 2.79 1o5iA1 PHE 129 HD2 -0.10 0.10 0.03 -0.04 7.28 7.27 1o5iA1 PHE 129 HE2 -0.36 0.06 -0.06 -0.04 7.38 6.97 1o5iA1 PHE 129 HZ 0.19 0.04 -0.04 -0.04 7.32 7.46 1o5iA1 SER 130 H -0.89 0.09 -0.29 -0.55 8.46 6.81 1o5iA1 SER 130 HA -0.69 0.24 0.08 -0.75 4.49 3.37 1o5iA1 SER 130 HB2 -0.71 0.00 0.02 -0.04 3.95 3.22 1o5iA1 SER 130 HB3 -0.36 0.06 -0.16 -0.04 3.93 3.43 1o5iA1 VAL 131 H -0.20 0.38 -0.67 -0.55 8.24 7.20 1o5iA1 VAL 131 HA -0.13 0.07 0.43 -0.75 4.13 3.75 1o5iA1 VAL 131 HB -0.06 0.04 0.03 -0.04 2.12 2.09 1o5iA1 VAL 131 HG13 -0.07 0.01 -0.18 -0.04 0.97 0.70 1o5iA1 VAL 131 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.78 1o5iA1 ILE 132 H -0.06 0.24 -0.12 -0.55 8.25 7.76 1o5iA1 ILE 132 HA -0.12 0.22 0.92 -0.75 4.18 4.45 1o5iA1 ILE 132 HB -0.05 -0.01 0.11 -0.04 1.89 1.90 1o5iA1 ILE 132 HG12 0.06 -0.07 0.04 -0.04 1.49 1.48 1o5iA1 ILE 132 HG13 0.10 0.14 0.01 -0.04 1.21 1.42 1o5iA1 ILE 132 HG23 -0.05 0.00 -0.06 -0.04 0.93 0.78 1o5iA1 ILE 132 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.95 1o5iA1 SER 133 H -0.09 0.20 -0.20 -0.55 8.46 7.82 1o5iA1 SER 133 HA 0.02 0.20 0.67 -0.75 4.49 4.62 1o5iA1 SER 133 HB2 0.21 -0.07 -0.08 -0.04 3.95 3.98 1o5iA1 SER 133 HB3 0.31 -0.09 0.06 -0.04 3.93 4.18 1o5iA1 PRO 134 HA -0.18 -0.04 0.40 -0.51 4.44 4.11 1o5iA1 PRO 134 HB2 -0.10 -0.03 -0.12 -0.04 2.28 1.98 1o5iA1 PRO 134 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 1o5iA1 PRO 134 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.91 1o5iA1 PRO 134 HG3 -0.08 0.05 -0.04 -0.04 2.03 1.92 1o5iA1 PRO 134 HD2 -0.06 0.20 -0.38 -0.04 3.68 3.40 1o5iA1 PRO 134 HD3 -0.10 0.25 -0.32 -0.04 3.65 3.43 1o5iA1 ILE 135 H -0.17 0.03 0.19 -0.55 8.25 7.75 1o5iA1 ILE 135 HA 0.02 0.18 0.65 -0.75 4.18 4.28 1o5iA1 ILE 135 HB -0.11 -0.08 0.11 -0.04 1.89 1.77 1o5iA1 ILE 135 HG12 0.08 0.15 0.01 -0.04 1.49 1.69 1o5iA1 ILE 135 HG13 -0.29 -0.01 0.09 -0.04 1.21 0.95 1o5iA1 ILE 135 HG23 0.09 -0.04 -0.06 -0.04 0.93 0.89 1o5iA1 ILE 135 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1o5iA1 GLU 136 H 0.06 0.18 0.15 -0.55 8.60 8.45 1o5iA1 GLU 136 HA -0.04 0.15 -0.15 -0.75 4.29 3.50 1o5iA1 GLU 136 HB2 0.28 -0.02 0.05 -0.04 2.09 2.36 1o5iA1 GLU 136 HB3 0.15 0.03 0.09 -0.04 1.99 2.22 1o5iA1 GLU 136 HG2 0.05 0.08 0.09 -0.04 2.34 2.52 1o5iA1 GLU 136 HG3 0.11 -0.02 0.10 -0.04 2.34 2.50 1o5iA1 ASN 137 H -0.05 0.04 -0.24 -0.55 8.53 7.73 1o5iA1 ASN 137 HA -0.13 0.30 0.94 -0.75 4.76 5.12 1o5iA1 ASN 137 HB2 -0.75 -0.11 -0.01 -0.04 2.88 1.98 1o5iA1 ASN 137 HB3 -1.25 0.03 -0.12 -0.04 2.79 1.41 1o5iA1 ASN 137 HD21 -0.05 0.05 -0.05 -0.04 7.03 6.94 1o5iA1 ASN 137 HD22 -0.33 0.00 -0.06 -0.04 7.74 7.32 1o5iA1 LEU 138 H -0.12 0.58 -0.14 -0.55 8.37 8.14 1o5iA1 LEU 138 HA -0.06 0.23 0.98 -0.75 4.35 4.75 1o5iA1 LEU 138 HB2 -0.13 0.12 0.15 -0.04 1.64 1.74 1o5iA1 LEU 138 HB3 -0.11 -0.13 0.19 -0.04 1.64 1.55 1o5iA1 LEU 138 HG -0.09 -0.08 -0.19 -0.04 1.64 1.25 1o5iA1 LEU 138 HD13 -0.19 -0.00 -0.01 -0.04 0.93 0.69 1o5iA1 LEU 138 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.75 1o5iA1 TYR 139 H 0.21 0.31 -0.30 -0.55 8.29 7.96 1o5iA1 TYR 139 HA 0.06 0.10 0.30 -0.75 4.56 4.27 1o5iA1 TYR 139 HB2 0.03 0.01 -0.00 -0.04 3.06 3.06 1o5iA1 TYR 139 HB3 0.41 0.02 -0.14 -0.04 2.98 3.23 1o5iA1 TYR 139 HD2 0.12 0.09 0.02 -0.04 7.15 7.34 1o5iA1 TYR 139 HE2 0.11 -0.02 0.11 -0.04 6.85 7.02 1o5iA1 THR 140 H -0.04 0.18 -0.23 -0.55 8.28 7.64 1o5iA1 THR 140 HA -0.08 0.09 0.41 -0.75 4.39 4.06 1o5iA1 THR 140 HB -0.16 -0.01 -0.06 -0.04 4.32 4.05 1o5iA1 THR 140 HG23 -0.54 -0.01 -0.10 -0.04 1.22 0.52 1o5iA1 SER 141 H -0.05 0.15 -0.17 -0.55 8.46 7.83 1o5iA1 SER 141 HA -0.04 0.10 0.49 -0.75 4.49 4.29 1o5iA1 SER 141 HB2 -0.07 0.05 0.04 -0.04 3.95 3.93 1o5iA1 SER 141 HB3 -0.07 0.01 0.02 -0.04 3.93 3.85 1o5iA1 ASN 142 H -0.05 0.61 -0.05 -0.55 8.53 8.49 1o5iA1 ASN 142 HA -0.10 0.01 0.28 -0.75 4.76 4.20 1o5iA1 ASN 142 HB2 -0.05 0.02 0.07 -0.04 2.88 2.88 1o5iA1 ASN 142 HB3 -0.08 0.06 -0.03 -0.04 2.79 2.70 1o5iA1 ASN 142 HD21 -0.15 0.03 -0.01 -0.04 7.03 6.86 1o5iA1 ASN 142 HD22 -0.17 -0.01 -0.25 -0.04 7.74 7.27 1o5iA1 SER 143 H 0.04 0.39 -0.20 -0.55 8.46 8.14 1o5iA1 SER 143 HA -0.03 0.06 0.24 -0.75 4.49 4.01 1o5iA1 SER 143 HB2 0.05 -0.02 -0.01 -0.04 3.95 3.93 1o5iA1 SER 143 HB3 0.07 0.00 0.08 -0.04 3.93 4.04 1o5iA1 ALA 144 H 0.02 0.38 -0.22 -0.55 8.40 8.03 1o5iA1 ALA 144 HA -0.07 0.02 0.53 -0.75 4.34 4.06 1o5iA1 ALA 144 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1o5iA1 ARG 145 H -0.05 0.80 -0.08 -0.55 8.46 8.58 1o5iA1 ARG 145 HA -0.03 0.08 0.71 -0.75 4.34 4.34 1o5iA1 ARG 145 HB2 -0.07 0.17 0.10 -0.04 1.90 2.06 1o5iA1 ARG 145 HB3 -0.05 -0.10 0.03 -0.04 1.80 1.64 1o5iA1 ARG 145 HG2 -0.03 0.01 0.04 -0.04 1.67 1.66 1o5iA1 ARG 145 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.57 1o5iA1 ARG 145 HD2 -0.08 -0.01 -0.15 -0.04 3.22 2.94 1o5iA1 ARG 145 HD3 -0.09 -0.12 -0.13 -0.04 3.22 2.84 1o5iA1 MET 146 H -0.08 0.51 -0.14 -0.55 8.47 8.21 1o5iA1 MET 146 HA -0.07 0.04 0.54 -0.75 4.52 4.28 1o5iA1 MET 146 HB2 -0.08 0.12 0.09 -0.04 2.15 2.24 1o5iA1 MET 146 HB3 -0.08 -0.03 0.00 -0.04 2.03 1.89 1o5iA1 MET 146 HG2 -0.08 0.05 0.07 -0.04 2.63 2.64 1o5iA1 MET 146 HG3 -0.06 -0.09 -0.12 -0.04 2.56 2.24 1o5iA1 MET 146 HE3 -0.07 -0.02 -0.02 -0.04 2.10 1.95 1o5iA1 ALA 147 H -0.18 0.44 -0.18 -0.55 8.40 7.93 1o5iA1 ALA 147 HA -0.33 0.04 0.51 -0.75 4.34 3.81 1o5iA1 ALA 147 HB3 -0.84 0.07 0.15 -0.04 1.41 0.74 1o5iA1 LEU 148 H -0.17 0.47 -0.11 -0.55 8.37 8.02 1o5iA1 LEU 148 HA 0.31 -0.01 0.31 -0.75 4.35 4.21 1o5iA1 LEU 148 HB2 0.16 0.18 0.20 -0.04 1.64 2.14 1o5iA1 LEU 148 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 1o5iA1 LEU 148 HG 0.16 -0.04 -0.22 -0.04 1.64 1.49 1o5iA1 LEU 148 HD13 0.26 -0.01 0.03 -0.04 0.93 1.18 1o5iA1 LEU 148 HD23 0.08 0.02 -0.04 -0.04 0.89 0.90 1o5iA1 THR 149 H -0.02 0.53 -0.27 -0.55 8.28 7.98 1o5iA1 THR 149 HA 0.01 -0.01 0.39 -0.75 4.39 4.03 1o5iA1 THR 149 HB -0.04 0.08 0.17 -0.04 4.32 4.49 1o5iA1 THR 149 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1o5iA1 GLY 150 H -0.03 0.65 -0.20 -0.55 8.43 8.30 1o5iA1 GLY 150 HA2 -0.01 0.01 0.47 -0.51 4.01 3.97 1o5iA1 GLY 150 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 1o5iA1 PHE 151 H 0.21 0.54 -0.09 -0.55 8.34 8.45 1o5iA1 PHE 151 HA 0.07 0.01 0.47 -0.75 4.62 4.43 1o5iA1 PHE 151 HB2 0.34 -0.04 0.07 -0.04 3.15 3.48 1o5iA1 PHE 151 HB3 0.24 0.08 0.17 -0.04 3.06 3.51 1o5iA1 PHE 151 HD2 0.09 0.03 -0.03 -0.04 7.28 7.33 1o5iA1 PHE 151 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1o5iA1 PHE 151 HZ -0.01 0.03 -0.05 -0.04 7.32 7.24 1o5iA1 LEU 152 H 0.09 0.64 -0.15 -0.55 8.37 8.40 1o5iA1 LEU 152 HA -0.52 0.00 0.18 -0.75 4.35 3.26 1o5iA1 LEU 152 HB2 -0.03 0.07 -0.03 -0.04 1.64 1.61 1o5iA1 LEU 152 HB3 -0.10 -0.03 -0.13 -0.04 1.64 1.34 1o5iA1 LEU 152 HG 0.30 0.11 0.00 -0.04 1.64 2.01 1o5iA1 LEU 152 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 1o5iA1 LEU 152 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1o5iA1 LYS 153 H -0.12 0.49 -0.23 -0.55 8.42 8.00 1o5iA1 LYS 153 HA -0.29 0.03 0.55 -0.75 4.32 3.87 1o5iA1 LYS 153 HB2 -0.11 0.02 0.10 -0.04 1.87 1.83 1o5iA1 LYS 153 HB3 -0.10 0.07 0.14 -0.04 1.79 1.85 1o5iA1 LYS 153 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.34 1o5iA1 LYS 153 HG3 -0.27 -0.02 -0.16 -0.04 1.46 0.96 1o5iA1 LYS 153 HD2 -0.44 -0.07 0.16 -0.04 1.69 1.30 1o5iA1 LYS 153 HD3 -0.16 0.08 0.13 -0.04 1.68 1.68 1o5iA1 LYS 153 HE2 -0.00 -0.05 0.08 -0.04 2.99 2.97 1o5iA1 LYS 153 HE3 0.07 -0.06 0.05 -0.04 2.99 3.01 1o5iA1 THR 154 H -0.17 0.53 -0.17 -0.55 8.28 7.91 1o5iA1 THR 154 HA 0.01 0.01 0.29 -0.75 4.39 3.95 1o5iA1 THR 154 HB -0.04 0.09 0.18 -0.04 4.32 4.50 1o5iA1 THR 154 HG23 0.12 -0.02 -0.00 -0.04 1.22 1.28 1o5iA1 LEU 155 H -0.40 0.52 -0.15 -0.55 8.37 7.80 1o5iA1 LEU 155 HA -0.19 -0.02 0.34 -0.75 4.35 3.72 1o5iA1 LEU 155 HB2 -0.82 0.01 0.03 -0.04 1.64 0.82 1o5iA1 LEU 155 HB3 -0.42 0.15 0.07 -0.04 1.64 1.41 1o5iA1 LEU 155 HG -0.17 -0.01 -0.22 -0.04 1.64 1.20 1o5iA1 LEU 155 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1o5iA1 LEU 155 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.60 1o5iA1 SER 156 H -0.36 0.50 -0.27 -0.55 8.46 7.79 1o5iA1 SER 156 HA -0.17 -0.02 0.18 -0.75 4.49 3.73 1o5iA1 SER 156 HB2 -0.21 -0.11 0.16 -0.04 3.95 3.74 1o5iA1 SER 156 HB3 -0.25 0.11 0.26 -0.04 3.93 4.00 1o5iA1 PHE 157 H -0.51 0.35 -0.35 -0.55 8.34 7.27 1o5iA1 PHE 157 HA -0.05 0.02 0.45 -0.75 4.62 4.29 1o5iA1 PHE 157 HB2 -0.04 0.14 0.11 -0.04 3.15 3.32 1o5iA1 PHE 157 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.90 1o5iA1 PHE 157 HD2 -0.04 0.03 0.09 -0.04 7.28 7.32 1o5iA1 PHE 157 HE2 -0.03 -0.06 -0.02 -0.04 7.38 7.23 1o5iA1 PHE 157 HZ -0.02 -0.06 -0.01 -0.04 7.32 7.18 1o5iA1 GLU 158 H 0.07 0.38 -0.05 -0.55 8.60 8.45 1o5iA1 GLU 158 HA 0.10 0.05 0.52 -0.75 4.29 4.21 1o5iA1 GLU 158 HB2 0.07 -0.03 0.11 -0.04 2.09 2.19 1o5iA1 GLU 158 HB3 0.02 0.10 0.14 -0.04 1.99 2.21 1o5iA1 GLU 158 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 1o5iA1 GLU 158 HG3 0.08 -0.02 0.06 -0.04 2.34 2.41 1o5iA1 VAL 159 H 0.01 0.36 -0.16 -0.55 8.24 7.90 1o5iA1 VAL 159 HA 0.24 0.10 0.53 -0.75 4.13 4.25 1o5iA1 VAL 159 HB -0.01 -0.02 -0.03 -0.04 2.12 2.02 1o5iA1 VAL 159 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1o5iA1 VAL 159 HG23 -0.07 0.08 -0.22 -0.04 0.95 0.70 1o5iA1 ALA 160 H 0.02 0.21 -0.30 -0.55 8.40 7.79 1o5iA1 ALA 160 HA -0.05 0.18 0.37 -0.75 4.34 4.08 1o5iA1 ALA 160 HB3 -0.03 0.06 0.11 -0.04 1.41 1.51 1o5iA1 PRO 161 HA -0.10 0.07 0.47 -0.51 4.44 4.38 1o5iA1 PRO 161 HB2 -0.33 0.00 0.05 -0.04 2.28 1.96 1o5iA1 PRO 161 HB3 -0.12 -0.04 0.10 -0.04 2.02 1.92 1o5iA1 PRO 161 HG2 -0.38 0.08 -0.04 -0.04 2.03 1.64 1o5iA1 PRO 161 HG3 -0.10 -0.02 0.04 -0.04 2.03 1.91 1o5iA1 PRO 161 HD2 0.06 0.11 -0.53 -0.04 3.68 3.27 1o5iA1 PRO 161 HD3 -0.01 0.14 0.05 -0.04 3.65 3.79 1o5iA1 TYR 162 H 0.08 0.43 -0.54 -0.55 8.29 7.71 1o5iA1 TYR 162 HA 0.01 0.12 0.66 -0.75 4.56 4.59 1o5iA1 TYR 162 HB2 -0.03 0.05 0.01 -0.04 3.06 3.06 1o5iA1 TYR 162 HB3 0.00 0.01 0.16 -0.04 2.98 3.11 1o5iA1 TYR 162 HD2 -0.00 0.08 0.04 -0.04 7.15 7.22 1o5iA1 TYR 162 HE2 0.00 0.06 0.01 -0.04 6.85 6.88 1o5iA1 GLY 163 H -0.01 0.41 -0.31 -0.55 8.43 7.97 1o5iA1 GLY 163 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.73 1o5iA1 GLY 163 HA3 0.02 0.37 0.48 -0.51 4.01 4.37 1o5iA1 ILE 164 H -0.05 0.27 -0.20 -0.55 8.25 7.72 1o5iA1 ILE 164 HA -0.34 0.20 0.71 -0.75 4.18 4.00 1o5iA1 ILE 164 HB -0.05 0.05 -0.11 -0.04 1.89 1.74 1o5iA1 ILE 164 HG12 -0.09 -0.03 -0.34 -0.04 1.49 0.99 1o5iA1 ILE 164 HG13 -0.04 0.12 -0.69 -0.04 1.21 0.56 1o5iA1 ILE 164 HG23 -0.12 -0.06 -0.40 -0.04 0.93 0.32 1o5iA1 ILE 164 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.53 1o5iA1 THR 165 H -0.34 0.44 0.15 -0.55 8.28 7.98 1o5iA1 THR 165 HA -0.15 0.17 0.97 -0.75 4.39 4.63 1o5iA1 THR 165 HB -0.14 -0.03 0.16 -0.04 4.32 4.27 1o5iA1 THR 165 HG23 -0.18 0.05 -0.11 -0.04 1.22 0.93 1o5iA1 VAL 166 H -0.13 0.13 0.20 -0.55 8.24 7.88 1o5iA1 VAL 166 HA -0.09 0.26 0.96 -0.75 4.13 4.50 1o5iA1 VAL 166 HB -0.15 -0.05 0.16 -0.04 2.12 2.04 1o5iA1 VAL 166 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1o5iA1 VAL 166 HG23 -0.12 0.02 -0.37 -0.04 0.95 0.45 1o5iA1 ASN 167 H -0.06 0.68 0.35 -0.55 8.53 8.96 1o5iA1 ASN 167 HA -0.05 0.12 0.96 -0.75 4.76 5.04 1o5iA1 ASN 167 HB2 -0.03 0.04 0.03 -0.04 2.88 2.87 1o5iA1 ASN 167 HB3 -0.01 0.06 0.12 -0.04 2.79 2.91 1o5iA1 ASN 167 HD21 -0.08 0.61 0.03 -0.04 7.03 7.54 1o5iA1 ASN 167 HD22 -0.08 0.05 -0.12 -0.04 7.74 7.55 1o5iA1 CYS 168 H -0.01 0.66 0.44 -0.55 8.50 9.05 1o5iA1 CYS 168 HA 0.00 0.22 1.11 -0.75 4.58 5.16 1o5iA1 CYS 168 HB2 -0.00 -0.08 0.08 -0.04 2.97 2.93 1o5iA1 CYS 168 HB3 0.00 -0.02 0.00 -0.04 2.97 2.92 1o5iA1 VAL 169 H 0.01 0.64 0.33 -0.55 8.24 8.67 1o5iA1 VAL 169 HA 0.03 0.23 0.87 -0.75 4.13 4.51 1o5iA1 VAL 169 HB 0.03 -0.03 0.08 -0.04 2.12 2.15 1o5iA1 VAL 169 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1o5iA1 VAL 169 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1o5iA1 ALA 170 H 0.04 0.73 0.01 -0.55 8.40 8.63 1o5iA1 ALA 170 HA 0.02 0.08 0.55 -0.75 4.34 4.24 1o5iA1 ALA 170 HB3 0.04 0.01 -0.37 -0.04 1.41 1.05 1o5iA1 PRO 171 HA 0.04 0.14 0.50 -0.51 4.44 4.62 1o5iA1 PRO 171 HB2 0.03 0.13 0.02 -0.04 2.28 2.41 1o5iA1 PRO 171 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 1o5iA1 PRO 171 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1o5iA1 PRO 171 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1o5iA1 PRO 171 HD2 0.01 0.14 -0.17 -0.04 3.68 3.62 1o5iA1 PRO 171 HD3 0.02 0.19 -0.21 -0.04 3.65 3.61 1o5iA1 GLY 172 H 0.01 0.55 0.18 -0.55 8.43 8.62 1o5iA1 GLY 172 HA2 0.08 0.00 0.68 -0.51 4.01 4.26 1o5iA1 GLY 172 HA3 -0.23 0.02 0.46 -0.51 4.01 3.75 1o5iA1 TRP 173 H 0.13 0.17 0.13 -0.55 7.97 7.86 1o5iA1 TRP 173 HA 0.07 0.03 0.42 -0.75 4.62 4.38 1o5iA1 TRP 173 HB2 -0.04 0.06 0.13 -0.04 3.23 3.33 1o5iA1 TRP 173 HB3 0.01 0.02 -0.03 -0.04 3.23 3.20 1o5iA1 TRP 173 HD1 -0.18 0.02 0.06 -0.04 7.22 7.08 1o5iA1 TRP 173 HE1 0.22 0.05 -0.02 -0.04 10.20 10.41 1o5iA1 TRP 173 HE3 0.05 -0.00 -0.01 -0.04 7.59 7.58 1o5iA1 TRP 173 HZ2 0.11 -0.00 -0.02 -0.04 7.44 7.48 1o5iA1 TRP 173 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.10 1o5iA1 TRP 173 HH2 0.04 -0.01 -0.03 -0.04 7.19 7.15 1o5iA1 THR 174 H 0.15 0.18 0.27 -0.55 8.28 8.33 1o5iA1 THR 174 HA 0.09 0.15 0.93 -0.75 4.39 4.80 1o5iA1 THR 174 HB 0.05 -0.08 0.13 -0.04 4.32 4.38 1o5iA1 THR 174 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 1o5iA1 GLU 175 H 0.07 0.76 0.10 -0.55 8.60 8.98 1o5iA1 GLU 175 HA 0.08 0.09 0.50 -0.75 4.29 4.20 1o5iA1 GLU 175 HB2 0.04 0.17 0.09 -0.04 2.09 2.35 1o5iA1 GLU 175 HB3 0.04 -0.03 0.20 -0.04 1.99 2.15 1o5iA1 GLU 175 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 1o5iA1 GLU 175 HG3 0.05 -0.05 -0.09 -0.04 2.34 2.21 1o5iA1 THR 176 H 0.07 0.48 -0.02 -0.55 8.28 8.26 1o5iA1 THR 176 HA 0.03 0.17 0.82 -0.75 4.39 4.65 1o5iA1 THR 176 HB 0.03 -0.10 0.17 -0.04 4.32 4.38 1o5iA1 THR 176 HG23 0.03 0.04 0.04 -0.04 1.22 1.28 1o5iA1 GLU 177 H 0.02 0.16 0.18 -0.55 8.60 8.42 1o5iA1 GLU 177 HA 0.03 0.16 0.36 -0.75 4.29 4.09 1o5iA1 GLU 177 HB2 0.02 -0.08 0.18 -0.04 2.09 2.16 1o5iA1 GLU 177 HB3 0.02 0.05 -0.04 -0.04 1.99 1.98 1o5iA1 GLU 177 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1o5iA1 GLU 177 HG3 0.02 0.07 0.05 -0.04 2.34 2.43 1o5iA1 ARG 178 H 0.02 -0.02 -0.24 -0.55 8.46 7.68 1o5iA1 ARG 178 HA 0.02 0.15 0.46 -0.75 4.34 4.21 1o5iA1 ARG 178 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1o5iA1 ARG 178 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 1o5iA1 ARG 178 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1o5iA1 ARG 178 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 1o5iA1 VAL 179 H 0.05 0.21 -0.20 -0.55 8.24 7.76 1o5iA1 VAL 179 HA 0.10 0.07 0.62 -0.75 4.13 4.16 1o5iA1 VAL 179 HB 0.11 0.09 0.27 -0.04 2.12 2.55 1o5iA1 VAL 179 HG13 0.26 0.00 -0.05 -0.04 0.97 1.15 1o5iA1 VAL 179 HG23 0.11 -0.02 0.10 -0.04 0.95 1.09 1o5iA1 LYS 180 H 0.05 0.51 -0.02 -0.55 8.42 8.41 1o5iA1 LYS 180 HA 0.04 0.09 0.45 -0.75 4.32 4.13 1o5iA1 LYS 180 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 1o5iA1 LYS 180 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 1o5iA1 LYS 180 HG2 0.02 0.03 0.01 -0.04 1.46 1.49 1o5iA1 LYS 180 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.33 1o5iA1 LYS 180 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1o5iA1 LYS 180 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1o5iA1 LYS 180 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1o5iA1 LYS 180 HE3 0.03 -0.04 -0.30 -0.04 2.99 2.64 1o5iA1 GLU 181 H 0.04 -0.04 -1.14 -0.55 8.60 6.91 1o5iA1 GLU 181 HA 0.02 0.20 0.69 -0.75 4.29 4.44 1o5iA1 GLU 181 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1o5iA1 GLU 181 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 1o5iA1 GLU 181 HG2 0.02 -0.10 0.00 -0.04 2.34 2.22 1o5iA1 GLU 181 HG3 0.03 0.18 0.12 -0.04 2.34 2.62 1o5iA1 LEU 182 H 0.05 0.29 0.20 -0.55 8.37 8.36 1o5iA1 LEU 182 HA 0.04 0.05 0.55 -0.75 4.35 4.23 1o5iA1 LEU 182 HB2 0.05 0.07 0.23 -0.04 1.64 1.94 1o5iA1 LEU 182 HB3 0.10 -0.00 0.13 -0.04 1.64 1.82 1o5iA1 LEU 182 HG 0.04 -0.00 0.11 -0.04 1.64 1.75 1o5iA1 LEU 182 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 1o5iA1 LEU 182 HD23 0.07 -0.01 0.11 -0.04 0.89 1.02 1o5iA1 LEU 183 H 0.04 0.21 -0.47 -0.55 8.37 7.61 1o5iA1 LEU 183 HA 0.03 0.10 0.98 -0.75 4.35 4.70 1o5iA1 LEU 183 HB2 0.03 0.09 -0.01 -0.04 1.64 1.71 1o5iA1 LEU 183 HB3 -0.01 -0.09 -0.06 -0.04 1.64 1.43 1o5iA1 LEU 183 HG 0.12 -0.08 -0.39 -0.04 1.64 1.25 1o5iA1 LEU 183 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1o5iA1 LEU 183 HD23 0.06 0.05 -0.05 -0.04 0.89 0.92 1o5iA1 SER 184 H 0.00 0.06 0.11 -0.55 8.46 8.09 1o5iA1 SER 184 HA 0.00 0.20 0.49 -0.75 4.49 4.43 1o5iA1 SER 184 HB2 -0.01 -0.22 0.12 -0.04 3.95 3.81 1o5iA1 SER 184 HB3 0.00 0.15 0.15 -0.04 3.93 4.19 1o5iA1 GLU 185 H -0.01 0.18 0.17 -0.55 8.60 8.39 1o5iA1 GLU 185 HA -0.02 0.21 0.78 -0.75 4.29 4.51 1o5iA1 GLU 185 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 1o5iA1 GLU 185 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 1o5iA1 GLU 185 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 1o5iA1 GLU 185 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1o5iA1 GLU 186 H -0.01 0.09 0.03 -0.55 8.60 8.15 1o5iA1 GLU 186 HA -0.02 0.13 0.37 -0.75 4.29 4.02 1o5iA1 GLU 186 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1o5iA1 GLU 186 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.97 1o5iA1 GLU 186 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 1o5iA1 GLU 186 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.20 1o5iA1 LYS 187 H -0.03 0.00 -0.26 -0.55 8.42 7.58 1o5iA1 LYS 187 HA -0.06 0.12 0.38 -0.75 4.32 4.01 1o5iA1 LYS 187 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1o5iA1 LYS 187 HB3 -0.04 0.00 0.01 -0.04 1.79 1.72 1o5iA1 LYS 187 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.43 1o5iA1 LYS 187 HG3 -0.11 0.01 -0.10 -0.04 1.46 1.22 1o5iA1 LYS 187 HD2 -0.06 -0.00 0.06 -0.04 1.69 1.64 1o5iA1 LYS 187 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 1o5iA1 LYS 187 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 1o5iA1 LYS 187 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1o5iA1 LYS 188 H -0.06 0.29 -0.43 -0.55 8.42 7.67 1o5iA1 LYS 188 HA -0.17 -0.00 0.40 -0.75 4.32 3.80 1o5iA1 LYS 188 HB2 -0.04 0.21 0.06 -0.04 1.87 2.06 1o5iA1 LYS 188 HB3 -0.05 0.07 0.09 -0.04 1.79 1.86 1o5iA1 LYS 188 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1o5iA1 LYS 188 HG3 -0.05 -0.07 -0.04 -0.04 1.46 1.26 1o5iA1 LYS 188 HD2 0.00 0.04 -0.08 -0.04 1.69 1.62 1o5iA1 LYS 188 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 1o5iA1 LYS 188 HE2 0.02 -0.08 -0.09 -0.04 2.99 2.80 1o5iA1 LYS 188 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1o5iA1 LYS 189 H -0.06 0.59 -0.11 -0.55 8.42 8.29 1o5iA1 LYS 189 HA -0.06 0.05 0.42 -0.75 4.32 3.97 1o5iA1 LYS 189 HB2 -0.04 0.06 0.08 -0.04 1.87 1.92 1o5iA1 LYS 189 HB3 -0.04 0.01 -0.05 -0.04 1.79 1.67 1o5iA1 LYS 189 HG2 -0.03 0.29 -0.01 -0.04 1.46 1.67 1o5iA1 LYS 189 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1o5iA1 LYS 189 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 1o5iA1 LYS 189 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 1o5iA1 LYS 189 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1o5iA1 LYS 189 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1o5iA1 GLN 190 H -0.08 0.43 -0.15 -0.55 8.47 8.12 1o5iA1 GLN 190 HA -0.06 0.06 0.36 -0.75 4.36 3.97 1o5iA1 GLN 190 HB2 -0.05 -0.00 0.09 -0.04 2.15 2.14 1o5iA1 GLN 190 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 1o5iA1 GLN 190 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.32 1o5iA1 GLN 190 HG3 -0.03 -0.03 -0.03 -0.04 2.39 2.25 1o5iA1 GLN 190 HE21 -0.05 -0.04 -0.13 -0.04 6.97 6.71 1o5iA1 GLN 190 HE22 -0.04 0.03 -0.15 -0.04 7.69 7.48 1o5iA1 VAL 191 H -0.20 0.46 -0.23 -0.55 8.24 7.72 1o5iA1 VAL 191 HA -0.25 0.05 0.43 -0.75 4.13 3.60 1o5iA1 VAL 191 HB -0.50 0.10 0.12 -0.04 2.12 1.80 1o5iA1 VAL 191 HG13 -1.21 -0.02 -0.17 -0.04 0.97 -0.48 1o5iA1 VAL 191 HG23 -0.54 -0.00 0.00 -0.04 0.95 0.38 1o5iA1 GLU 192 H -0.18 0.59 -0.12 -0.55 8.60 8.35 1o5iA1 GLU 192 HA -0.12 -0.08 0.23 -0.75 4.29 3.58 1o5iA1 GLU 192 HB2 -0.10 0.25 0.19 -0.04 2.09 2.40 1o5iA1 GLU 192 HB3 -0.06 0.09 -0.11 -0.04 1.99 1.87 1o5iA1 GLU 192 HG2 -0.04 0.25 -0.14 -0.04 2.34 2.37 1o5iA1 GLU 192 HG3 -0.06 -0.18 -0.13 -0.04 2.34 1.93 1o5iA1 SER 193 H -0.09 0.41 -0.48 -0.55 8.46 7.76 1o5iA1 SER 193 HA -0.04 0.11 0.53 -0.75 4.49 4.33 1o5iA1 SER 193 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 1o5iA1 SER 193 HB3 -0.05 0.04 0.06 -0.04 3.93 3.94 1o5iA1 GLN 194 H -0.08 0.41 -0.35 -0.55 8.47 7.90 1o5iA1 GLN 194 HA -0.02 0.19 0.89 -0.75 4.36 4.66 1o5iA1 GLN 194 HB2 -0.06 0.06 0.08 -0.04 2.15 2.18 1o5iA1 GLN 194 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 1o5iA1 GLN 194 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1o5iA1 GLN 194 HG3 -0.04 0.11 -0.12 -0.04 2.39 2.30 1o5iA1 GLN 194 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 1o5iA1 GLN 194 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 1o5iA1 ILE 195 H -0.06 0.22 -0.27 -0.55 8.25 7.59 1o5iA1 ILE 195 HA -0.03 0.11 0.67 -0.75 4.18 4.18 1o5iA1 ILE 195 HB -0.04 0.05 0.16 -0.04 1.89 2.02 1o5iA1 ILE 195 HG12 -0.01 -0.07 0.00 -0.04 1.49 1.37 1o5iA1 ILE 195 HG13 -0.09 0.15 -0.06 -0.04 1.21 1.17 1o5iA1 ILE 195 HG23 -0.02 -0.02 0.03 -0.04 0.93 0.88 1o5iA1 ILE 195 HD13 -0.07 -0.04 -0.14 -0.04 0.88 0.60 1o5iA1 PRO 196 HA -0.01 0.09 0.48 -0.51 4.44 4.49 1o5iA1 PRO 196 HB2 -0.01 0.14 0.19 -0.04 2.28 2.56 1o5iA1 PRO 196 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 1o5iA1 PRO 196 HG2 -0.01 0.22 -0.05 -0.04 2.03 2.15 1o5iA1 PRO 196 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 1o5iA1 PRO 196 HD2 -0.02 -0.09 -0.10 -0.04 3.68 3.43 1o5iA1 PRO 196 HD3 -0.01 0.43 0.11 -0.04 3.65 4.13 1o5iA1 MET 197 H -0.01 0.23 -0.09 -0.55 8.47 8.04 1o5iA1 MET 197 HA -0.01 0.09 0.42 -0.75 4.52 4.27 1o5iA1 MET 197 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.13 1o5iA1 MET 197 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 1o5iA1 MET 197 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1o5iA1 MET 197 HG3 -0.01 0.13 0.06 -0.04 2.56 2.69 1o5iA1 MET 197 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1o5iA1 ARG 198 H -0.02 0.41 -0.74 -0.55 8.46 7.55 1o5iA1 ARG 198 HA -0.03 0.43 0.39 -0.75 4.34 4.37 1o5iA1 ARG 198 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.81 1o5iA1 ARG 198 HB3 -0.02 -0.11 0.15 -0.04 1.80 1.78 1o5iA1 ARG 198 HG2 -0.02 0.27 -0.10 -0.04 1.67 1.79 1o5iA1 ARG 198 HG3 -0.01 -0.10 -0.06 -0.04 1.67 1.45 1o5iA1 ARG 198 HD2 -0.02 -0.11 0.01 -0.04 3.22 3.07 1o5iA1 ARG 198 HD3 -0.02 -0.09 0.04 -0.04 3.22 3.11 1o5iA1 ARG 199 H -0.02 0.12 -0.21 -0.55 8.46 7.80 1o5iA1 ARG 199 HA -0.02 0.03 0.51 -0.75 4.34 4.11 1o5iA1 ARG 199 HB2 0.00 -0.07 0.10 -0.04 1.90 1.89 1o5iA1 ARG 199 HB3 -0.01 0.16 -0.12 -0.04 1.80 1.79 1o5iA1 ARG 199 HG2 -0.00 0.20 -0.29 -0.04 1.67 1.53 1o5iA1 ARG 199 HG3 0.00 -0.08 -0.37 -0.04 1.67 1.19 1o5iA1 ARG 199 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1o5iA1 ARG 199 HD3 -0.00 0.04 -0.06 -0.04 3.22 3.16 1o5iA1 MET 200 H 0.01 0.11 0.08 -0.55 8.47 8.12 1o5iA1 MET 200 HA 0.07 0.20 0.81 -0.75 4.52 4.85 1o5iA1 MET 200 HB2 0.05 -0.02 -0.07 -0.04 2.15 2.08 1o5iA1 MET 200 HB3 0.12 -0.07 -0.24 -0.04 2.03 1.80 1o5iA1 MET 200 HG2 0.12 0.02 -0.16 -0.04 2.63 2.58 1o5iA1 MET 200 HG3 0.00 0.01 -0.14 -0.04 2.56 2.39 1o5iA1 MET 200 HE3 -0.17 0.02 -0.09 -0.04 2.10 1.82 1o5iA1 ALA 201 H 0.07 0.58 0.29 -0.55 8.40 8.79 1o5iA1 ALA 201 HA 0.03 0.10 0.47 -0.75 4.34 4.19 1o5iA1 ALA 201 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.38 1o5iA1 LYS 202 H 0.02 0.17 0.16 -0.55 8.42 8.22 1o5iA1 LYS 202 HA 0.03 0.19 0.71 -0.75 4.32 4.50 1o5iA1 LYS 202 HB2 0.02 -0.09 0.09 -0.04 1.87 1.85 1o5iA1 LYS 202 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 1o5iA1 LYS 202 HG2 0.02 0.04 0.09 -0.04 1.46 1.57 1o5iA1 LYS 202 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1o5iA1 LYS 202 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 1o5iA1 LYS 202 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1o5iA1 LYS 202 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1o5iA1 LYS 202 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 1o5iA1 PRO 203 HA 0.03 0.05 0.41 -0.51 4.44 4.42 1o5iA1 PRO 203 HB2 0.03 0.10 -0.03 -0.04 2.28 2.34 1o5iA1 PRO 203 HB3 0.03 -0.06 -0.12 -0.04 2.02 1.82 1o5iA1 PRO 203 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 1o5iA1 PRO 203 HG3 0.03 -0.05 -0.17 -0.04 2.03 1.80 1o5iA1 PRO 203 HD2 0.03 0.14 0.19 -0.04 3.68 3.99 1o5iA1 PRO 203 HD3 0.03 0.28 0.16 -0.04 3.65 4.08 1o5iA1 GLU 204 H 0.03 0.18 -0.25 -0.55 8.60 8.01 1o5iA1 GLU 204 HA 0.03 0.07 0.36 -0.75 4.29 4.00 1o5iA1 GLU 204 HB2 0.03 0.08 -0.01 -0.04 2.09 2.15 1o5iA1 GLU 204 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 1o5iA1 GLU 204 HG2 0.02 -0.10 -0.09 -0.04 2.34 2.13 1o5iA1 GLU 204 HG3 0.02 0.11 -0.07 -0.04 2.34 2.36 1o5iA1 GLU 205 H 0.02 0.34 -0.45 -0.55 8.60 7.98 1o5iA1 GLU 205 HA 0.02 0.12 0.46 -0.75 4.29 4.14 1o5iA1 GLU 205 HB2 0.02 0.20 0.13 -0.04 2.09 2.40 1o5iA1 GLU 205 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 1o5iA1 GLU 205 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1o5iA1 GLU 205 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1o5iA1 ILE 206 H 0.03 0.31 -0.29 -0.55 8.25 7.75 1o5iA1 ILE 206 HA 0.03 0.14 0.68 -0.75 4.18 4.28 1o5iA1 ILE 206 HB 0.03 0.05 0.11 -0.04 1.89 2.04 1o5iA1 ILE 206 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1o5iA1 ILE 206 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.16 1o5iA1 ILE 206 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1o5iA1 ILE 206 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.73 1o5iA1 ALA 207 H 0.03 0.47 0.07 -0.55 8.40 8.42 1o5iA1 ALA 207 HA 0.03 0.04 0.42 -0.75 4.34 4.08 1o5iA1 ALA 207 HB3 0.03 0.03 -0.09 -0.04 1.41 1.34 1o5iA1 SER 208 H 0.04 0.52 -0.27 -0.55 8.46 8.20 1o5iA1 SER 208 HA 0.06 0.03 0.15 -0.75 4.49 3.98 1o5iA1 SER 208 HB2 0.03 0.03 -0.11 -0.04 3.95 3.86 1o5iA1 SER 208 HB3 0.04 0.01 0.03 -0.04 3.93 3.96 1o5iA1 VAL 209 H 0.05 0.20 -0.50 -0.55 8.24 7.44 1o5iA1 VAL 209 HA 0.10 0.07 0.33 -0.75 4.13 3.87 1o5iA1 VAL 209 HB 0.05 0.08 0.08 -0.04 2.12 2.29 1o5iA1 VAL 209 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.87 1o5iA1 VAL 209 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1o5iA1 VAL 210 H 0.06 0.38 -0.09 -0.55 8.24 8.05 1o5iA1 VAL 210 HA 0.06 0.03 0.38 -0.75 4.13 3.84 1o5iA1 VAL 210 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1o5iA1 VAL 210 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1o5iA1 VAL 210 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 1o5iA1 ALA 211 H 0.07 0.61 -0.15 -0.55 8.40 8.39 1o5iA1 ALA 211 HA 0.06 0.01 0.20 -0.75 4.34 3.86 1o5iA1 ALA 211 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 1o5iA1 PHE 212 H 0.22 0.49 -0.24 -0.55 8.34 8.25 1o5iA1 PHE 212 HA 0.04 -0.01 0.48 -0.75 4.62 4.38 1o5iA1 PHE 212 HB2 0.03 -0.04 0.07 -0.04 3.15 3.17 1o5iA1 PHE 212 HB3 0.02 0.11 0.14 -0.04 3.06 3.30 1o5iA1 PHE 212 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 1o5iA1 PHE 212 HE2 0.03 -0.02 -0.11 -0.04 7.38 7.24 1o5iA1 PHE 212 HZ 0.03 0.02 -0.13 -0.04 7.32 7.21 1o5iA1 LEU 213 H 0.12 0.49 -0.08 -0.55 8.37 8.35 1o5iA1 LEU 213 HA -0.29 0.02 0.46 -0.75 4.35 3.79 1o5iA1 LEU 213 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 1o5iA1 LEU 213 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 1o5iA1 LEU 213 HG 0.17 0.10 0.02 -0.04 1.64 1.89 1o5iA1 LEU 213 HD13 0.04 -0.05 -0.14 -0.04 0.93 0.74 1o5iA1 LEU 213 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1o5iA1 CYS 214 H -0.01 0.36 -0.30 -0.55 8.50 8.01 1o5iA1 CYS 214 HA -0.01 0.05 0.43 -0.75 4.58 4.30 1o5iA1 CYS 214 HB2 0.05 0.10 -0.00 -0.04 2.97 3.07 1o5iA1 CYS 214 HB3 0.09 -0.05 -0.05 -0.04 2.97 2.91 1o5iA1 SER 215 H -0.07 0.32 -0.40 -0.55 8.46 7.76 1o5iA1 SER 215 HA 0.11 0.13 0.48 -0.75 4.49 4.46 1o5iA1 SER 215 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1o5iA1 SER 215 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 1o5iA1 GLU 216 H 0.09 0.35 0.14 -0.55 8.60 8.63 1o5iA1 GLU 216 HA 0.33 0.16 0.34 -0.75 4.29 4.36 1o5iA1 GLU 216 HB2 0.05 0.16 0.20 -0.04 2.09 2.45 1o5iA1 GLU 216 HB3 0.06 -0.08 0.02 -0.04 1.99 1.95 1o5iA1 GLU 216 HG2 0.08 -0.08 0.07 -0.04 2.34 2.38 1o5iA1 GLU 216 HG3 0.30 0.05 0.10 -0.04 2.34 2.76 1o5iA1 LYS 217 H 0.01 0.07 -0.26 -0.55 8.42 7.68 1o5iA1 LYS 217 HA 0.04 0.08 0.52 -0.75 4.32 4.21 1o5iA1 LYS 217 HB2 0.03 0.05 0.01 -0.04 1.87 1.92 1o5iA1 LYS 217 HB3 0.13 -0.04 0.07 -0.04 1.79 1.91 1o5iA1 ALA 218 H -0.17 0.54 -0.40 -0.55 8.40 7.83 1o5iA1 ALA 218 HA -0.17 0.02 0.55 -0.75 4.34 3.99 1o5iA1 ALA 218 HB3 -0.50 0.09 0.14 -0.04 1.41 1.10 1o5iA1 SER 219 H 0.02 0.25 -0.63 -0.55 8.46 7.56 1o5iA1 SER 219 HA -0.03 0.16 0.09 -0.75 4.49 3.96 1o5iA1 SER 219 HB2 0.09 -0.02 0.06 -0.04 3.95 4.04 1o5iA1 SER 219 HB3 0.11 0.15 0.10 -0.04 3.93 4.26 1o5iA1 TYR 220 H 0.14 0.07 -0.29 -0.55 8.29 7.66 1o5iA1 TYR 220 HA -0.01 0.27 0.89 -0.75 4.56 4.95 1o5iA1 TYR 220 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 1o5iA1 TYR 220 HB3 0.02 -0.03 0.03 -0.04 2.98 2.95 1o5iA1 TYR 220 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1o5iA1 TYR 220 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 1o5iA1 LEU 221 H -0.03 0.55 -0.33 -0.55 8.37 8.01 1o5iA1 LEU 221 HA -0.03 0.07 0.72 -0.75 4.35 4.36 1o5iA1 LEU 221 HB2 0.05 -0.08 -0.05 -0.04 1.64 1.52 1o5iA1 LEU 221 HB3 -0.02 0.11 0.15 -0.04 1.64 1.84 1o5iA1 LEU 221 HG 0.06 0.00 -0.05 -0.04 1.64 1.62 1o5iA1 LEU 221 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.98 1o5iA1 LEU 221 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.66 1o5iA1 THR 222 H -0.10 0.31 0.17 -0.55 8.28 8.11 1o5iA1 THR 222 HA -0.10 0.07 0.59 -0.75 4.39 4.20 1o5iA1 THR 222 HB -0.14 0.17 -0.27 -0.04 4.32 4.04 1o5iA1 THR 222 HG23 -0.15 0.03 -0.14 -0.04 1.22 0.92 1o5iA1 GLY 223 H -0.12 0.60 0.35 -0.55 8.43 8.71 1o5iA1 GLY 223 HA2 -0.17 0.05 0.42 -0.51 4.01 3.80 1o5iA1 GLY 223 HA3 -0.16 0.08 0.60 -0.51 4.01 4.02 1o5iA1 GLN 224 H -0.06 0.15 0.01 -0.55 8.47 8.03 1o5iA1 GLN 224 HA -0.01 0.23 0.96 -0.75 4.36 4.78 1o5iA1 GLN 224 HB2 -0.00 -0.02 -0.13 -0.04 2.15 1.96 1o5iA1 GLN 224 HB3 0.02 -0.03 -0.16 -0.04 2.02 1.81 1o5iA1 GLN 224 HG2 -0.01 0.08 -0.27 -0.04 2.40 2.15 1o5iA1 GLN 224 HG3 0.02 -0.02 -0.11 -0.04 2.39 2.23 1o5iA1 GLN 224 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1o5iA1 GLN 224 HE22 -0.02 0.23 -0.11 -0.04 7.69 7.75 1o5iA1 THR 225 H 0.01 0.23 0.12 -0.55 8.28 8.09 1o5iA1 THR 225 HA 0.01 0.18 0.87 -0.75 4.39 4.69 1o5iA1 THR 225 HB 0.02 0.03 0.15 -0.04 4.32 4.48 1o5iA1 THR 225 HG23 0.02 -0.04 -0.32 -0.04 1.22 0.85 1o5iA1 ILE 226 H 0.03 0.67 0.19 -0.55 8.25 8.59 1o5iA1 ILE 226 HA 0.05 0.15 0.77 -0.75 4.18 4.39 1o5iA1 ILE 226 HB 0.05 -0.03 0.16 -0.04 1.89 2.03 1o5iA1 ILE 226 HG12 0.07 0.03 -0.07 -0.04 1.49 1.48 1o5iA1 ILE 226 HG13 0.05 -0.02 -0.22 -0.04 1.21 0.97 1o5iA1 ILE 226 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.66 1o5iA1 ILE 226 HD13 0.06 0.05 -0.07 -0.04 0.88 0.88 1o5iA1 VAL 227 H 0.05 0.27 0.16 -0.55 8.24 8.18 1o5iA1 VAL 227 HA 0.07 0.07 0.48 -0.75 4.13 4.00 1o5iA1 VAL 227 HB 0.07 0.04 0.12 -0.04 2.12 2.32 1o5iA1 VAL 227 HG13 0.12 -0.03 -0.09 -0.04 0.97 0.92 1o5iA1 VAL 227 HG23 0.09 0.04 -0.02 -0.04 0.95 1.03 1o5iA1 VAL 228 H 0.05 0.41 0.04 -0.55 8.24 8.19 1o5iA1 VAL 228 HA 0.02 0.18 0.81 -0.75 4.13 4.38 1o5iA1 VAL 228 HB 0.03 -0.09 0.13 -0.04 2.12 2.14 1o5iA1 VAL 228 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 1o5iA1 VAL 228 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 1o5iA1 ASP 229 H -0.01 0.22 0.09 -0.55 8.40 8.15 1o5iA1 ASP 229 HA -0.06 0.18 1.10 -0.75 4.63 5.10 1o5iA1 ASP 229 HB2 -0.38 -0.00 0.25 -0.04 2.71 2.53 1o5iA1 ASP 229 HB3 -0.08 0.07 -0.20 -0.04 2.70 2.45 1o5iA1 GLY 230 H -0.02 0.16 0.07 -0.55 8.43 8.10 1o5iA1 GLY 230 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 1o5iA1 GLY 230 HA3 -0.02 0.13 0.36 -0.51 4.01 3.98 1o5iA1 GLY 231 H -0.03 -0.14 -0.52 -0.55 8.43 7.20 1o5iA1 GLY 231 HA2 -0.01 0.06 0.22 -0.51 4.01 3.78 1o5iA1 GLY 231 HA3 -0.01 0.19 0.73 -0.51 4.01 4.41 1o5iA1 LEU 232 H -0.07 0.04 -0.04 -0.55 8.37 7.75 1o5iA1 LEU 232 HA -0.02 0.19 0.28 -0.75 4.35 4.05 1o5iA1 LEU 232 HB2 -0.12 0.06 0.17 -0.04 1.64 1.72 1o5iA1 LEU 232 HB3 -0.29 -0.18 0.20 -0.04 1.64 1.33 1o5iA1 LEU 232 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1o5iA1 LEU 232 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1o5iA1 LEU 232 HD23 -0.31 -0.04 0.00 -0.04 0.89 0.50 1o5iA1 SER 233 H -0.00 -0.09 0.01 -0.55 8.46 7.82 1o5iA1 SER 233 HA 0.15 0.08 0.48 -0.75 4.49 4.44 1o5iA1 SER 233 HB2 0.18 -0.00 -0.04 -0.04 3.95 4.05 1o5iA1 SER 233 HB3 0.29 -0.02 0.04 -0.04 3.93 4.20 1o5iA1 LYS 234 H 0.13 0.06 0.19 -0.55 8.42 8.24 1o5iA1 LYS 234 HA 0.06 0.21 0.43 -0.75 4.32 4.26 1o5iA1 LYS 234 HB2 0.09 -0.05 0.14 -0.04 1.87 2.01 1o5iA1 LYS 234 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 1o5iA1 LYS 234 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1o5iA1 LYS 234 HG3 0.05 0.17 -0.06 -0.04 1.46 1.59 1o5iA1 LYS 234 HD2 0.05 0.07 0.04 -0.04 1.69 1.80 1o5iA1 LYS 234 HD3 0.06 -0.06 0.05 -0.04 1.68 1.70 1o5iA1 LYS 234 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 1o5iA1 LYS 234 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 1o5iA1 PHE 235 H 0.24 -0.03 -0.09 -0.55 8.34 7.91 1o5iA1 PHE 235 HA 0.02 0.07 0.33 -0.75 4.62 4.28 1o5iA1 PHE 235 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 1o5iA1 PHE 235 HB3 0.03 -0.04 0.09 -0.04 3.06 3.10 1o5iA1 PHE 235 HD2 0.02 -0.03 0.00 -0.04 7.28 7.23 1o5iA1 PHE 235 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 1o5iA1 PHE 235 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1o5iA1 PRO 236 HA -0.16 0.15 0.33 -0.51 4.44 4.25 1o5iA1 PRO 236 HB2 -0.16 -0.01 0.03 -0.04 2.28 2.10 1o5iA1 PRO 236 HB3 -0.11 0.06 0.13 -0.04 2.02 2.06 1o5iA1 PRO 236 HG2 -0.36 -0.00 0.01 -0.04 2.03 1.63 1o5iA1 PRO 236 HG3 -0.12 0.01 0.07 -0.04 2.03 1.95 1o5iA1 PRO 236 HD2 -0.48 0.03 0.19 -0.04 3.68 3.38 1o5iA1 PRO 236 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1o5iA1 LEU 237 H -1.34 0.16 -0.26 -0.55 8.37 6.39 1o5iA1 LEU 237 HA -0.19 0.29 0.80 -0.75 4.35 4.49 1o5iA1 LEU 237 HB2 -0.48 -0.03 0.03 -0.04 1.64 1.12 1o5iA1 LEU 237 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 1o5iA1 LEU 237 HG -0.21 -0.04 -0.17 -0.04 1.64 1.18 1o5iA1 LEU 237 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1o5iA1 LEU 237 HD23 -0.09 0.07 -0.04 -0.04 0.89 0.79