============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 2 0.900 21.372 87.934 75.867 -99.200 -91.000 TYR 7 0.840 17.795 100.319 70.617 -99.200 -91.000 PHE 8 1.000 13.682 106.002 75.833 -99.200 -91.000 TYR 28 0.840 23.276 93.964 68.503 -99.200 -91.000 PHE 35 1.000 9.127 108.734 73.145 -99.200 -91.000 TRP 38 1.040 11.013 105.862 79.913 -99.200 -91.000 TRP6 38 1.020 12.797 104.383 80.418 -99.200 -91.000 HIS 59 0.900 28.759 80.148 85.725 -99.200 -91.000 HIS 61 0.900 27.512 85.722 88.542 -99.200 -91.000 TRP 64 1.040 22.130 96.782 84.816 -99.200 -91.000 TRP6 64 1.020 20.446 97.068 83.181 -99.200 -91.000 TYR 74 0.840 34.332 96.918 77.345 -99.200 -91.000 HIS 79 0.900 34.811 92.500 70.185 -99.200 -91.000 HIS 80 0.900 42.021 93.640 69.113 -99.200 -91.000 TYR 89 0.840 43.137 106.397 72.166 -99.200 -91.000 TYR 90 0.840 45.291 113.426 67.576 -99.200 -91.000 HIS 104 0.900 26.536 121.589 70.729 -99.200 -91.000 TYR 106 0.840 20.317 115.013 64.924 -99.200 -91.000 TYR 107 0.840 22.932 115.093 70.306 -99.200 -91.000 HIS 166 0.900 21.748 111.278 64.402 -99.200 -91.000 PHE 174 1.000 23.985 121.070 54.413 -99.200 -91.000 TYR 179 0.840 29.932 119.184 52.663 -99.200 -91.000 HIS 183 0.900 28.137 112.374 48.871 -99.200 -91.000 HIS 185 0.900 33.552 107.053 56.480 -99.200 -91.000 TYR 199 0.840 22.731 97.055 62.327 -99.200 -91.000 PHE 208 1.000 21.128 79.118 58.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2caiA1 ASP 4 HA 0.03 -0.11 0.27 -0.75 4.63 4.07 2caiA1 ASP 4 HB2 0.03 -0.03 -0.05 -0.04 2.71 2.63 2caiA1 ASP 4 HB3 0.02 0.06 -0.22 -0.04 2.70 2.52 2caiA1 HIS 5 H 0.09 0.54 0.23 -0.55 8.41 8.73 2caiA1 HIS 5 HA -0.01 0.11 0.81 -0.75 4.63 4.79 2caiA1 HIS 5 HB2 -0.03 -0.00 0.07 -0.04 3.26 3.26 2caiA1 HIS 5 HB3 -0.04 -0.06 0.15 -0.04 3.20 3.20 2caiA1 HIS 5 HD2 -0.05 -0.04 -0.19 -0.04 6.97 6.65 2caiA1 HIS 5 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 2caiA1 ILE 6 H -0.30 0.25 0.23 -0.55 8.25 7.88 2caiA1 ILE 6 HA -0.14 0.23 0.90 -0.75 4.18 4.41 2caiA1 ILE 6 HB -0.02 0.06 0.22 -0.04 1.89 2.11 2caiA1 ILE 6 HG12 -0.02 -0.05 -0.16 -0.04 1.49 1.22 2caiA1 ILE 6 HG13 -0.03 0.17 -0.24 -0.04 1.21 1.06 2caiA1 ILE 6 HG23 -0.04 -0.04 -0.20 -0.04 0.93 0.62 2caiA1 ILE 6 HD13 0.03 0.01 -0.07 -0.04 0.88 0.82 2caiA1 LYS 7 H -0.15 0.66 0.28 -0.55 8.42 8.65 2caiA1 LYS 7 HA -0.03 0.24 0.94 -0.75 4.32 4.72 2caiA1 LYS 7 HB2 -0.03 0.00 -0.07 -0.04 1.87 1.73 2caiA1 LYS 7 HB3 -0.07 -0.06 0.12 -0.04 1.79 1.74 2caiA1 LYS 7 HG2 0.05 0.05 -0.31 -0.04 1.46 1.21 2caiA1 LYS 7 HG3 0.07 -0.01 -0.17 -0.04 1.46 1.30 2caiA1 LYS 7 HD2 0.06 -0.04 -0.15 -0.04 1.69 1.52 2caiA1 LYS 7 HD3 0.06 0.00 -0.14 -0.04 1.68 1.56 2caiA1 LYS 7 HE2 0.13 0.01 -0.09 -0.04 2.99 2.99 2caiA1 LYS 7 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2caiA1 VAL 8 H 0.13 0.73 0.25 -0.55 8.24 8.81 2caiA1 VAL 8 HA 0.08 0.17 0.95 -0.75 4.13 4.58 2caiA1 VAL 8 HB 0.19 -0.01 0.08 -0.04 2.12 2.34 2caiA1 VAL 8 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 2caiA1 VAL 8 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.64 2caiA1 ILE 9 H 0.14 0.72 0.41 -0.55 8.25 8.97 2caiA1 ILE 9 HA -0.07 0.37 0.98 -0.75 4.18 4.71 2caiA1 ILE 9 HB 0.14 -0.07 0.14 -0.04 1.89 2.06 2caiA1 ILE 9 HG12 0.08 0.01 -0.27 -0.04 1.49 1.27 2caiA1 ILE 9 HG13 0.11 0.08 -0.24 -0.04 1.21 1.12 2caiA1 ILE 9 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2caiA1 ILE 9 HD13 0.33 -0.00 -0.13 -0.04 0.88 1.04 2caiA1 TYR 10 H -0.45 0.71 0.39 -0.55 8.29 8.38 2caiA1 TYR 10 HA -0.35 0.05 0.82 -0.75 4.56 4.33 2caiA1 TYR 10 HB2 -0.06 -0.17 -0.05 -0.04 3.06 2.74 2caiA1 TYR 10 HB3 -0.06 0.05 -0.33 -0.04 2.98 2.60 2caiA1 TYR 10 HD2 -0.00 -0.11 -0.79 -0.04 7.15 6.20 2caiA1 TYR 10 HE2 0.06 0.01 -0.16 -0.04 6.85 6.71 2caiA1 PHE 11 H -0.04 0.06 0.15 -0.55 8.34 7.96 2caiA1 PHE 11 HA -0.11 0.36 0.92 -0.75 4.62 5.03 2caiA1 PHE 11 HB2 -0.04 -0.08 0.15 -0.04 3.15 3.13 2caiA1 PHE 11 HB3 -0.18 0.04 0.06 -0.04 3.06 2.94 2caiA1 PHE 11 HD2 -0.13 0.14 0.00 -0.04 7.28 7.25 2caiA1 PHE 11 HE2 -0.55 0.02 -0.05 -0.04 7.38 6.76 2caiA1 PHE 11 HZ -2.69 0.06 -0.05 -0.04 7.32 4.59 2caiA1 ASN 12 H 0.27 0.03 0.06 -0.55 8.53 8.35 2caiA1 ASN 12 HA 0.15 0.24 0.87 -0.75 4.76 5.26 2caiA1 ASN 12 HB2 0.08 0.00 -0.12 -0.04 2.88 2.80 2caiA1 ASN 12 HB3 0.13 0.00 0.14 -0.04 2.79 3.02 2caiA1 ASN 12 HD21 0.12 0.16 -0.27 -0.04 7.03 6.99 2caiA1 ASN 12 HD22 0.11 -0.02 -0.10 -0.04 7.74 7.69 2caiA1 GLY 13 H 0.21 0.29 0.06 -0.55 8.43 8.45 2caiA1 GLY 13 HA2 -0.38 0.04 0.32 -0.51 4.01 3.49 2caiA1 GLY 13 HA3 0.05 0.15 0.25 -0.51 4.01 3.95 2caiA1 ARG 14 H 0.05 0.07 -0.26 -0.55 8.46 7.77 2caiA1 ARG 14 HA -0.00 0.22 0.81 -0.75 4.34 4.61 2caiA1 ARG 14 HB2 0.07 -0.03 0.01 -0.04 1.90 1.91 2caiA1 ARG 14 HB3 0.03 0.07 0.13 -0.04 1.80 1.99 2caiA1 ARG 14 HG2 -0.04 0.06 -0.11 -0.04 1.67 1.55 2caiA1 ARG 14 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.44 2caiA1 ARG 14 HD2 -0.05 0.07 -0.04 -0.04 3.22 3.15 2caiA1 ARG 14 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 2caiA1 GLY 15 H 0.07 0.33 -0.56 -0.55 8.43 7.71 2caiA1 GLY 15 HA2 0.20 0.24 0.70 -0.51 4.01 4.65 2caiA1 GLY 15 HA3 0.12 -0.08 0.40 -0.51 4.01 3.94 2caiA1 ARG 16 H 0.11 0.16 0.16 -0.55 8.46 8.34 2caiA1 ARG 16 HA 0.14 0.14 0.27 -0.75 4.34 4.13 2caiA1 ARG 16 HB2 0.06 0.02 0.16 -0.04 1.90 2.11 2caiA1 ARG 16 HB3 0.08 -0.06 0.12 -0.04 1.80 1.90 2caiA1 ARG 16 HG2 0.18 0.04 0.06 -0.04 1.67 1.91 2caiA1 ARG 16 HG3 0.12 -0.02 0.11 -0.04 1.67 1.83 2caiA1 ARG 16 HD2 0.01 -0.03 0.09 -0.04 3.22 3.25 2caiA1 ARG 16 HD3 -0.12 0.07 0.06 -0.04 3.22 3.19 2caiA1 ALA 17 H -0.00 0.11 -0.23 -0.55 8.40 7.73 2caiA1 ALA 17 HA -0.04 0.06 0.48 -0.75 4.34 4.09 2caiA1 ALA 17 HB3 -0.18 0.03 -0.03 -0.04 1.41 1.19 2caiA1 GLU 18 H -0.03 0.49 -0.54 -0.55 8.60 7.97 2caiA1 GLU 18 HA -0.11 0.10 0.19 -0.75 4.29 3.72 2caiA1 GLU 18 HB2 -0.03 0.11 0.04 -0.04 2.09 2.17 2caiA1 GLU 18 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2caiA1 GLU 18 HG2 -0.02 -0.10 -0.12 -0.04 2.34 2.05 2caiA1 GLU 18 HG3 -0.02 0.08 0.08 -0.04 2.34 2.43 2caiA1 SER 19 H -0.02 0.21 -0.26 -0.55 8.46 7.84 2caiA1 SER 19 HA -0.04 0.09 0.28 -0.75 4.49 4.07 2caiA1 SER 19 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.85 2caiA1 SER 19 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.91 2caiA1 ILE 20 H -0.06 0.22 -0.34 -0.55 8.25 7.52 2caiA1 ILE 20 HA -0.07 0.04 0.41 -0.75 4.18 3.81 2caiA1 ILE 20 HB -0.11 0.15 0.10 -0.04 1.89 1.99 2caiA1 ILE 20 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2caiA1 ILE 20 HG13 -0.03 -0.08 -0.00 -0.04 1.21 1.06 2caiA1 ILE 20 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 2caiA1 ILE 20 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 2caiA1 LEU 21 H -0.18 0.47 -0.05 -0.55 8.37 8.06 2caiA1 LEU 21 HA -0.54 0.04 0.34 -0.75 4.35 3.44 2caiA1 LEU 21 HB2 -0.14 0.06 0.09 -0.04 1.64 1.61 2caiA1 LEU 21 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.58 2caiA1 LEU 21 HG 0.07 0.04 -0.05 -0.04 1.64 1.65 2caiA1 LEU 21 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 2caiA1 LEU 21 HD23 -0.42 -0.01 -0.12 -0.04 0.89 0.29 2caiA1 MET 22 H -0.09 0.73 -0.16 -0.55 8.47 8.41 2caiA1 MET 22 HA -0.15 0.04 0.29 -0.75 4.52 3.95 2caiA1 MET 22 HB2 -0.03 0.01 0.05 -0.04 2.15 2.15 2caiA1 MET 22 HB3 -0.02 -0.06 -0.05 -0.04 2.03 1.85 2caiA1 MET 22 HG2 0.15 -0.01 -0.02 -0.04 2.63 2.72 2caiA1 MET 22 HG3 0.08 0.10 -0.01 -0.04 2.56 2.69 2caiA1 MET 22 HE3 -0.03 0.10 -0.13 -0.04 2.10 1.99 2caiA1 THR 23 H -0.11 0.39 -0.41 -0.55 8.28 7.60 2caiA1 THR 23 HA -0.07 -0.01 0.37 -0.75 4.39 3.92 2caiA1 THR 23 HB -0.08 0.05 0.12 -0.04 4.32 4.38 2caiA1 THR 23 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.98 2caiA1 LEU 24 H -0.22 0.57 -0.11 -0.55 8.37 8.06 2caiA1 LEU 24 HA -0.17 0.01 0.34 -0.75 4.35 3.78 2caiA1 LEU 24 HB2 -0.59 0.06 0.09 -0.04 1.64 1.16 2caiA1 LEU 24 HB3 -0.15 0.16 -0.06 -0.04 1.64 1.54 2caiA1 LEU 24 HG -0.22 0.05 -0.03 -0.04 1.64 1.39 2caiA1 LEU 24 HD13 -0.43 -0.03 -0.19 -0.04 0.93 0.24 2caiA1 LEU 24 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.67 2caiA1 VAL 25 H -0.24 0.53 -0.12 -0.55 8.24 7.86 2caiA1 VAL 25 HA -0.09 0.06 0.39 -0.75 4.13 3.74 2caiA1 VAL 25 HB -0.35 0.02 0.09 -0.04 2.12 1.84 2caiA1 VAL 25 HG13 -0.12 -0.02 -0.28 -0.04 0.97 0.51 2caiA1 VAL 25 HG23 -0.88 0.01 -0.01 -0.04 0.95 0.02 2caiA1 ALA 26 H -0.11 0.70 -0.11 -0.55 8.40 8.34 2caiA1 ALA 26 HA -0.04 -0.09 0.35 -0.75 4.34 3.80 2caiA1 ALA 26 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 2caiA1 ALA 27 H -0.12 0.45 -0.37 -0.55 8.40 7.82 2caiA1 ALA 27 HA -0.08 0.08 0.59 -0.75 4.34 4.17 2caiA1 ALA 27 HB3 -0.39 -0.02 0.05 -0.04 1.41 1.01 2caiA1 GLY 28 H -0.09 0.42 -0.40 -0.55 8.43 7.81 2caiA1 GLY 28 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.73 2caiA1 GLY 28 HA3 -0.05 0.00 0.53 -0.51 4.01 3.98 2caiA1 VAL 29 H -0.11 0.60 -0.03 -0.55 8.24 8.15 2caiA1 VAL 29 HA -0.05 0.10 0.74 -0.75 4.13 4.16 2caiA1 VAL 29 HB -0.10 -0.11 0.06 -0.04 2.12 1.93 2caiA1 VAL 29 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 2caiA1 VAL 29 HG23 -0.47 -0.01 -0.15 -0.04 0.95 0.28 2caiA1 ASN 30 H 0.01 0.14 0.14 -0.55 8.53 8.27 2caiA1 ASN 30 HA -0.04 0.06 0.55 -0.75 4.76 4.58 2caiA1 ASN 30 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 2caiA1 ASN 30 HB3 -0.03 -0.01 0.03 -0.04 2.79 2.74 2caiA1 ASN 30 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.94 2caiA1 ASN 30 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 2caiA1 TYR 31 H -0.30 0.28 0.24 -0.55 8.29 7.96 2caiA1 TYR 31 HA -0.15 0.15 0.75 -0.75 4.56 4.55 2caiA1 TYR 31 HB2 -0.08 -0.02 -0.05 -0.04 3.06 2.86 2caiA1 TYR 31 HB3 -0.08 0.09 -0.34 -0.04 2.98 2.61 2caiA1 TYR 31 HD2 -0.05 0.24 -0.34 -0.04 7.15 6.96 2caiA1 TYR 31 HE2 -0.08 -0.03 -0.12 -0.04 6.85 6.57 2caiA1 GLU 32 H -0.07 0.85 0.44 -0.55 8.60 9.27 2caiA1 GLU 32 HA -0.03 0.12 0.90 -0.75 4.29 4.52 2caiA1 GLU 32 HB2 0.13 0.00 0.06 -0.04 2.09 2.24 2caiA1 GLU 32 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 2caiA1 GLU 32 HG2 0.07 0.08 -0.33 -0.04 2.34 2.12 2caiA1 GLU 32 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 2caiA1 ASP 33 H 0.05 0.18 0.19 -0.55 8.40 8.28 2caiA1 ASP 33 HA 0.30 0.13 0.79 -0.75 4.63 5.09 2caiA1 ASP 33 HB2 0.11 0.02 0.16 -0.04 2.71 2.96 2caiA1 ASP 33 HB3 0.20 -0.07 -0.01 -0.04 2.70 2.77 2caiA1 GLU 34 H -0.00 0.75 0.19 -0.55 8.60 8.99 2caiA1 GLU 34 HA -0.06 0.16 0.53 -0.75 4.29 4.16 2caiA1 GLU 34 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 2caiA1 GLU 34 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2caiA1 GLU 34 HG2 -0.01 -0.08 -0.13 -0.04 2.34 2.07 2caiA1 GLU 34 HG3 -0.01 0.06 -0.06 -0.04 2.34 2.29 2caiA1 ARG 35 H -0.22 0.16 -0.08 -0.55 8.46 7.78 2caiA1 ARG 35 HA -0.82 0.19 0.77 -0.75 4.34 3.72 2caiA1 ARG 35 HB2 -0.27 -0.06 -0.01 -0.04 1.90 1.52 2caiA1 ARG 35 HB3 -0.11 0.01 0.08 -0.04 1.80 1.73 2caiA1 ARG 35 HG2 -0.09 0.19 -0.12 -0.04 1.67 1.60 2caiA1 ARG 35 HG3 0.07 -0.13 -0.09 -0.04 1.67 1.48 2caiA1 ARG 35 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 2caiA1 ARG 35 HD3 -0.03 -0.04 -0.24 -0.04 3.22 2.86 2caiA1 ILE 36 H -0.22 0.72 0.35 -0.55 8.25 8.56 2caiA1 ILE 36 HA 0.04 0.11 0.77 -0.75 4.18 4.35 2caiA1 ILE 36 HB -0.08 -0.06 -0.00 -0.04 1.89 1.71 2caiA1 ILE 36 HG12 -0.14 0.03 -0.12 -0.04 1.49 1.22 2caiA1 ILE 36 HG13 0.16 -0.00 -0.16 -0.04 1.21 1.17 2caiA1 ILE 36 HG23 0.48 0.05 -0.24 -0.04 0.93 1.18 2caiA1 ILE 36 HD13 0.05 0.02 -0.33 -0.04 0.88 0.57 2caiA1 SER 37 H 0.08 0.14 0.12 -0.55 8.46 8.27 2caiA1 SER 37 HA -0.03 0.17 0.65 -0.75 4.49 4.53 2caiA1 SER 37 HB2 0.02 0.00 0.18 -0.04 3.95 4.11 2caiA1 SER 37 HB3 0.03 0.12 0.12 -0.04 3.93 4.16 2caiA1 PHE 38 H -0.05 0.19 0.18 -0.55 8.34 8.10 2caiA1 PHE 38 HA 0.06 0.11 0.46 -0.75 4.62 4.51 2caiA1 PHE 38 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 2caiA1 PHE 38 HB3 0.01 0.07 0.02 -0.04 3.06 3.11 2caiA1 PHE 38 HD2 -0.16 0.02 0.03 -0.04 7.28 7.13 2caiA1 PHE 38 HE2 -0.50 -0.00 0.02 -0.04 7.38 6.86 2caiA1 PHE 38 HZ -0.22 -0.01 0.02 -0.04 7.32 7.07 2caiA1 GLN 39 H 0.19 0.00 -0.27 -0.55 8.47 7.85 2caiA1 GLN 39 HA 0.14 0.15 0.43 -0.75 4.36 4.32 2caiA1 GLN 39 HB2 0.09 0.03 0.06 -0.04 2.15 2.29 2caiA1 GLN 39 HB3 0.10 -0.10 0.07 -0.04 2.02 2.06 2caiA1 GLN 39 HG2 0.08 0.04 -0.39 -0.04 2.40 2.08 2caiA1 GLN 39 HG3 0.06 0.04 -0.06 -0.04 2.39 2.39 2caiA1 GLN 39 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 2caiA1 GLN 39 HE22 0.05 0.02 -0.08 -0.04 7.69 7.63 2caiA1 ASP 40 H 0.19 0.04 -0.28 -0.55 8.40 7.80 2caiA1 ASP 40 HA 0.11 0.20 0.50 -0.75 4.63 4.68 2caiA1 ASP 40 HB2 0.17 -0.03 0.04 -0.04 2.71 2.85 2caiA1 ASP 40 HB3 0.13 0.02 0.03 -0.04 2.70 2.83 2caiA1 TRP 41 H 0.42 0.16 -0.51 -0.55 7.97 7.49 2caiA1 TRP 41 HA 0.18 -0.04 0.13 -0.75 4.62 4.14 2caiA1 TRP 41 HB2 0.42 0.01 -0.01 -0.04 3.23 3.61 2caiA1 TRP 41 HB3 0.16 0.16 0.08 -0.04 3.23 3.59 2caiA1 TRP 41 HD1 0.02 0.03 -0.04 -0.04 7.22 7.19 2caiA1 TRP 41 HE1 0.10 0.03 -0.02 -0.04 10.20 10.27 2caiA1 TRP 41 HE3 0.17 0.01 -0.09 -0.04 7.59 7.64 2caiA1 TRP 41 HZ2 0.13 0.29 -0.04 -0.04 7.44 7.78 2caiA1 TRP 41 HZ3 -0.00 0.03 -0.24 -0.04 7.13 6.87 2caiA1 TRP 41 HH2 0.02 0.04 -0.33 -0.04 7.19 6.88 2caiA1 PRO 42 HA -0.47 -0.01 0.61 -0.51 4.44 4.06 2caiA1 PRO 42 HB2 -0.09 0.04 0.15 -0.04 2.28 2.34 2caiA1 PRO 42 HB3 -0.14 -0.01 0.10 -0.04 2.02 1.94 2caiA1 PRO 42 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 2caiA1 PRO 42 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2caiA1 PRO 42 HD2 0.15 0.15 -0.34 -0.04 3.68 3.60 2caiA1 PRO 42 HD3 0.20 0.09 0.07 -0.04 3.65 3.97 2caiA1 LYS 43 H -0.32 -0.25 0.31 -0.55 8.42 7.61 2caiA1 LYS 43 HA -0.09 0.05 0.37 -0.75 4.32 3.89 2caiA1 LYS 43 HB2 -0.01 0.20 -0.27 -0.04 1.87 1.74 2caiA1 LYS 43 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 2caiA1 LYS 43 HG2 -0.02 -0.07 -0.16 -0.04 1.46 1.18 2caiA1 LYS 43 HG3 -0.02 0.01 0.09 -0.04 1.46 1.49 2caiA1 LYS 43 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 2caiA1 LYS 43 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2caiA1 LYS 43 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2caiA1 LYS 43 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 2caiA1 ILE 44 H -0.04 0.12 0.06 -0.55 8.25 7.85 2caiA1 ILE 44 HA 0.00 0.06 0.34 -0.75 4.18 3.83 2caiA1 ILE 44 HB -0.01 0.26 0.18 -0.04 1.89 2.28 2caiA1 ILE 44 HG12 0.03 -0.07 0.03 -0.04 1.49 1.44 2caiA1 ILE 44 HG13 0.10 0.08 -0.01 -0.04 1.21 1.34 2caiA1 ILE 44 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.99 2caiA1 ILE 44 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 2caiA1 LYS 45 H -0.66 0.38 0.42 -0.55 8.42 8.01 2caiA1 LYS 45 HA -1.38 0.02 0.33 -0.75 4.32 2.54 2caiA1 LYS 45 HB2 -2.58 0.02 0.03 -0.04 1.87 -0.70 2caiA1 LYS 45 HB3 -0.79 -0.06 0.14 -0.04 1.79 1.04 2caiA1 LYS 45 HG2 -0.35 0.01 -0.30 -0.04 1.46 0.78 2caiA1 LYS 45 HG3 -0.41 0.04 0.02 -0.04 1.46 1.07 2caiA1 LYS 45 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 2caiA1 LYS 45 HD3 -0.33 -0.03 -0.03 -0.04 1.68 1.25 2caiA1 LYS 45 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 2caiA1 LYS 45 HE3 0.08 0.08 0.03 -0.04 2.99 3.13 2caiA1 PRO 46 HA -0.15 0.07 0.35 -0.51 4.44 4.20 2caiA1 THR 47 H -0.12 0.23 -0.53 -0.55 8.28 7.31 2caiA1 THR 47 HA -0.03 0.04 0.40 -0.75 4.39 4.04 2caiA1 THR 47 HB 0.00 0.24 0.16 -0.04 4.32 4.68 2caiA1 THR 47 HG23 0.12 -0.02 -0.10 -0.04 1.22 1.18 2caiA1 ILE 48 H -0.12 0.44 -0.36 -0.55 8.25 7.66 2caiA1 ILE 48 HA -0.51 0.17 0.73 -0.75 4.18 3.81 2caiA1 ILE 48 HB 0.11 0.03 -0.01 -0.04 1.89 1.98 2caiA1 ILE 48 HG12 0.20 -0.00 -0.16 -0.04 1.49 1.49 2caiA1 ILE 48 HG13 0.11 -0.03 -0.33 -0.04 1.21 0.91 2caiA1 ILE 48 HG23 -0.07 -0.04 -0.30 -0.04 0.93 0.48 2caiA1 ILE 48 HD13 0.38 -0.03 -0.22 -0.04 0.88 0.98 2caiA1 PRO 49 HA -0.24 0.10 0.73 -0.51 4.44 4.52 2caiA1 PRO 49 HB2 -0.34 -0.02 0.01 -0.04 2.28 1.89 2caiA1 PRO 49 HB3 -0.35 0.04 0.09 -0.04 2.02 1.76 2caiA1 PRO 49 HG2 -1.39 -0.03 0.10 -0.04 2.03 0.67 2caiA1 PRO 49 HG3 -1.25 0.03 0.07 -0.04 2.03 0.83 2caiA1 PRO 49 HD2 -2.31 0.04 0.23 -0.04 3.68 1.59 2caiA1 PRO 49 HD3 -0.89 0.28 0.15 -0.04 3.65 3.16 2caiA1 GLY 50 H -0.07 0.25 -0.05 -0.55 8.43 8.01 2caiA1 GLY 50 HA2 -0.09 0.46 0.45 -0.51 4.01 4.31 2caiA1 GLY 50 HA3 -0.08 0.02 0.37 -0.51 4.01 3.81 2caiA1 GLY 51 H 0.07 0.13 -0.21 -0.55 8.43 7.87 2caiA1 GLY 51 HA2 0.03 0.28 0.04 -0.51 4.01 3.85 2caiA1 GLY 51 HA3 0.05 0.11 0.30 -0.51 4.01 3.96 2caiA1 ARG 52 H 0.10 0.33 -0.10 -0.55 8.46 8.23 2caiA1 ARG 52 HA 0.20 0.12 0.84 -0.75 4.34 4.75 2caiA1 ARG 52 HB2 0.06 0.00 -0.02 -0.04 1.90 1.90 2caiA1 ARG 52 HB3 0.07 0.06 0.02 -0.04 1.80 1.90 2caiA1 ARG 52 HG2 0.13 0.11 -0.10 -0.04 1.67 1.77 2caiA1 ARG 52 HG3 0.08 -0.09 -0.14 -0.04 1.67 1.48 2caiA1 ARG 52 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2caiA1 ARG 52 HD3 0.05 -0.00 0.01 -0.04 3.22 3.23 2caiA1 LEU 53 H -0.03 0.15 0.16 -0.55 8.37 8.10 2caiA1 LEU 53 HA -0.05 0.21 0.56 -0.75 4.35 4.32 2caiA1 LEU 53 HB2 -0.69 -0.06 0.02 -0.04 1.64 0.87 2caiA1 LEU 53 HB3 -0.39 -0.02 0.14 -0.04 1.64 1.33 2caiA1 LEU 53 HG -0.85 0.01 -0.25 -0.04 1.64 0.51 2caiA1 LEU 53 HD13 -1.47 -0.02 -0.25 -0.04 0.93 -0.85 2caiA1 LEU 53 HD23 0.01 0.09 -0.29 -0.04 0.89 0.65 2caiA1 PRO 54 HA -0.02 0.32 0.60 -0.51 4.44 4.83 2caiA1 PRO 54 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.21 2caiA1 PRO 54 HB3 0.05 0.09 0.07 -0.04 2.02 2.20 2caiA1 PRO 54 HG2 0.03 -0.05 -0.11 -0.04 2.03 1.85 2caiA1 PRO 54 HG3 0.04 -0.08 0.10 -0.04 2.03 2.05 2caiA1 PRO 54 HD2 0.03 0.01 0.34 -0.04 3.68 4.02 2caiA1 PRO 54 HD3 0.04 0.12 0.23 -0.04 3.65 3.99 2caiA1 ALA 55 H 0.09 0.58 0.42 -0.55 8.40 8.95 2caiA1 ALA 55 HA 0.17 0.24 0.76 -0.75 4.34 4.76 2caiA1 ALA 55 HB3 0.34 0.06 0.08 -0.04 1.41 1.84 2caiA1 VAL 56 H 0.19 0.66 0.34 -0.55 8.24 8.88 2caiA1 VAL 56 HA 0.02 0.36 1.12 -0.75 4.13 4.88 2caiA1 VAL 56 HB 0.02 -0.07 0.10 -0.04 2.12 2.13 2caiA1 VAL 56 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.67 2caiA1 VAL 56 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.71 2caiA1 LYS 57 H -0.20 0.61 0.31 -0.55 8.42 8.58 2caiA1 LYS 57 HA -1.05 0.23 0.96 -0.75 4.32 3.71 2caiA1 LYS 57 HB2 -1.32 -0.01 0.03 -0.04 1.87 0.53 2caiA1 LYS 57 HB3 -0.39 -0.04 0.17 -0.04 1.79 1.49 2caiA1 LYS 57 HG2 -0.43 0.00 -0.25 -0.04 1.46 0.75 2caiA1 LYS 57 HG3 -1.24 0.03 -0.03 -0.04 1.46 0.18 2caiA1 LYS 57 HD2 -0.23 0.00 -0.05 -0.04 1.69 1.37 2caiA1 LYS 57 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.40 2caiA1 LYS 57 HE2 -0.09 0.01 -0.09 -0.04 2.99 2.77 2caiA1 LYS 57 HE3 0.09 0.03 -0.05 -0.04 2.99 3.02 2caiA1 ILE 58 H -0.38 0.86 0.35 -0.55 8.25 8.53 2caiA1 ILE 58 HA -0.12 0.39 1.04 -0.75 4.18 4.73 2caiA1 ILE 58 HB -0.10 -0.11 0.12 -0.04 1.89 1.76 2caiA1 ILE 58 HG12 -0.13 -0.06 -0.37 -0.04 1.49 0.89 2caiA1 ILE 58 HG13 -0.08 -0.04 -0.16 -0.04 1.21 0.89 2caiA1 ILE 58 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.66 2caiA1 ILE 58 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.66 2caiA1 THR 59 H -0.02 0.73 0.25 -0.55 8.28 8.69 2caiA1 THR 59 HA -0.02 0.43 0.94 -0.75 4.39 4.98 2caiA1 THR 59 HB 0.05 -0.08 0.11 -0.04 4.32 4.36 2caiA1 THR 59 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 2caiA1 ASP 60 H 0.02 0.47 0.15 -0.55 8.40 8.49 2caiA1 ASP 60 HA 0.01 0.23 0.87 -0.75 4.63 4.99 2caiA1 ASP 60 HB2 0.04 -0.05 0.21 -0.04 2.71 2.86 2caiA1 ASP 60 HB3 0.05 0.11 0.08 -0.04 2.70 2.89 2caiA1 ASN 61 H -0.04 0.20 0.16 -0.55 8.53 8.30 2caiA1 ASN 61 HA -0.12 0.15 0.33 -0.75 4.76 4.37 2caiA1 ASN 61 HB2 -0.24 -0.02 0.10 -0.04 2.88 2.68 2caiA1 ASN 61 HB3 -0.25 0.04 0.10 -0.04 2.79 2.64 2caiA1 ASN 61 HD21 -0.01 0.10 0.04 -0.04 7.03 7.12 2caiA1 ASN 61 HD22 -0.03 -0.04 0.07 -0.04 7.74 7.70 2caiA1 HIS 62 H -0.11 -0.03 -0.36 -0.55 8.41 7.36 2caiA1 HIS 62 HA -0.13 0.26 0.79 -0.75 4.63 4.79 2caiA1 HIS 62 HB2 -0.52 0.00 0.04 -0.04 3.26 2.75 2caiA1 HIS 62 HB3 -0.28 0.00 0.15 -0.04 3.20 3.03 2caiA1 HIS 62 HD2 -0.05 0.00 -0.01 -0.04 6.97 6.86 2caiA1 HIS 62 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2caiA1 GLY 63 H -0.11 0.47 -0.38 -0.55 8.43 7.86 2caiA1 GLY 63 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 2caiA1 GLY 63 HA3 -0.03 0.12 0.43 -0.51 4.01 4.01 2caiA1 HIS 64 H -0.24 -0.08 -0.32 -0.55 8.41 7.22 2caiA1 HIS 64 HA 0.03 0.12 0.52 -0.75 4.63 4.55 2caiA1 HIS 64 HB2 0.03 -0.10 0.02 -0.04 3.26 3.16 2caiA1 HIS 64 HB3 0.02 0.08 -0.01 -0.04 3.20 3.25 2caiA1 HIS 64 HD2 0.04 0.07 -0.12 -0.04 6.97 6.90 2caiA1 HIS 64 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65 2caiA1 VAL 65 H 0.11 0.16 0.22 -0.55 8.24 8.18 2caiA1 VAL 65 HA -0.06 0.44 1.00 -0.75 4.13 4.76 2caiA1 VAL 65 HB 0.10 -0.05 0.16 -0.04 2.12 2.28 2caiA1 VAL 65 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 2caiA1 VAL 65 HG23 0.02 0.04 -0.08 -0.04 0.95 0.88 2caiA1 LYS 66 H -0.14 0.80 0.44 -0.55 8.42 8.97 2caiA1 LYS 66 HA 0.06 0.14 0.83 -0.75 4.32 4.59 2caiA1 LYS 66 HB2 -0.04 0.00 0.09 -0.04 1.87 1.88 2caiA1 LYS 66 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 2caiA1 LYS 66 HG2 0.02 0.00 0.06 -0.04 1.46 1.51 2caiA1 LYS 66 HG3 0.03 0.04 -0.18 -0.04 1.46 1.31 2caiA1 LYS 66 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2caiA1 LYS 66 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2caiA1 LYS 66 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2caiA1 LYS 66 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.89 2caiA1 TRP 67 H 0.25 0.17 0.19 -0.55 7.97 8.03 2caiA1 TRP 67 HA 0.01 0.38 1.25 -0.75 4.62 5.50 2caiA1 TRP 67 HB2 0.01 -0.05 0.09 -0.04 3.23 3.23 2caiA1 TRP 67 HB3 0.02 0.05 0.00 -0.04 3.23 3.26 2caiA1 TRP 67 HD1 0.02 -0.02 -0.13 -0.04 7.22 7.05 2caiA1 TRP 67 HE1 0.03 0.01 -0.05 -0.04 10.20 10.14 2caiA1 TRP 67 HE3 0.03 0.02 -0.07 -0.04 7.59 7.53 2caiA1 TRP 67 HZ2 0.04 0.03 0.00 -0.04 7.44 7.47 2caiA1 TRP 67 HZ3 0.05 -0.06 -0.16 -0.04 7.13 6.91 2caiA1 TRP 67 HH2 0.05 -0.02 -0.08 -0.04 7.19 7.10 2caiA1 MET 68 H 0.21 0.70 0.41 -0.55 8.47 9.24 2caiA1 MET 68 HA 0.08 0.13 0.82 -0.75 4.52 4.81 2caiA1 MET 68 HB2 0.04 -0.10 0.06 -0.04 2.15 2.11 2caiA1 MET 68 HB3 0.02 0.02 0.05 -0.04 2.03 2.07 2caiA1 MET 68 HG2 -0.07 0.07 -0.15 -0.04 2.63 2.44 2caiA1 MET 68 HG3 -0.03 0.02 -0.32 -0.04 2.56 2.19 2caiA1 MET 68 HE3 -0.24 0.00 -0.04 -0.04 2.10 1.78 2caiA1 VAL 69 H 0.07 0.24 0.17 -0.55 8.24 8.17 2caiA1 VAL 69 HA 0.09 0.24 0.70 -0.75 4.13 4.40 2caiA1 VAL 69 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 2caiA1 VAL 69 HG13 0.08 0.04 -0.07 -0.04 0.97 0.98 2caiA1 VAL 69 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 2caiA1 GLU 70 H 0.05 0.24 0.07 -0.55 8.60 8.40 2caiA1 GLU 70 HA 0.04 -0.00 0.40 -0.75 4.29 3.97 2caiA1 GLU 70 HB2 0.03 0.05 -0.20 -0.04 2.09 1.94 2caiA1 GLU 70 HB3 0.04 0.14 0.35 -0.04 1.99 2.47 2caiA1 GLU 70 HG2 0.03 0.07 0.01 -0.04 2.34 2.42 2caiA1 GLU 70 HG3 0.04 -0.18 -0.03 -0.04 2.34 2.12 2caiA1 SER 71 H 0.04 0.20 0.10 -0.55 8.46 8.26 2caiA1 SER 71 HA 0.03 0.09 0.09 -0.75 4.49 3.94 2caiA1 SER 71 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 2caiA1 SER 71 HB3 0.03 0.15 -0.00 -0.04 3.93 4.07 2caiA1 LEU 72 H 0.04 0.14 -0.06 -0.55 8.37 7.94 2caiA1 LEU 72 HA 0.03 0.05 0.41 -0.75 4.35 4.09 2caiA1 LEU 72 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 2caiA1 LEU 72 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 2caiA1 LEU 72 HG 0.06 -0.06 0.03 -0.04 1.64 1.62 2caiA1 LEU 72 HD13 0.05 0.03 -0.01 -0.04 0.93 0.95 2caiA1 LEU 72 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 2caiA1 ALA 73 H 0.04 0.21 -0.34 -0.55 8.40 7.76 2caiA1 ALA 73 HA 0.06 0.07 0.59 -0.75 4.34 4.31 2caiA1 ALA 73 HB3 0.04 0.08 0.10 -0.04 1.41 1.59 2caiA1 ILE 74 H 0.05 0.48 -0.11 -0.55 8.25 8.12 2caiA1 ILE 74 HA 0.09 0.07 0.44 -0.75 4.18 4.03 2caiA1 ILE 74 HB 0.03 0.03 0.00 -0.04 1.89 1.92 2caiA1 ILE 74 HG12 0.03 -0.01 -0.13 -0.04 1.49 1.34 2caiA1 ILE 74 HG13 0.04 0.26 -0.26 -0.04 1.21 1.22 2caiA1 ILE 74 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 2caiA1 ILE 74 HD13 0.05 -0.05 -0.54 -0.04 0.88 0.30 2caiA1 ALA 75 H 0.03 0.69 -0.04 -0.55 8.40 8.54 2caiA1 ALA 75 HA 0.01 0.05 0.24 -0.75 4.34 3.88 2caiA1 ALA 75 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.28 2caiA1 ARG 76 H 0.05 0.46 -0.33 -0.55 8.46 8.09 2caiA1 ARG 76 HA 0.03 -0.05 0.39 -0.75 4.34 3.97 2caiA1 ARG 76 HB2 0.07 0.13 0.20 -0.04 1.90 2.26 2caiA1 ARG 76 HB3 0.08 -0.02 -0.02 -0.04 1.80 1.79 2caiA1 ARG 76 HG2 0.06 -0.08 0.03 -0.04 1.67 1.64 2caiA1 ARG 76 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 2caiA1 ARG 76 HD2 0.05 0.03 -0.04 -0.04 3.22 3.23 2caiA1 ARG 76 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.25 2caiA1 TYR 77 H 0.16 0.58 -0.19 -0.55 8.29 8.30 2caiA1 TYR 77 HA -0.01 -0.01 0.47 -0.75 4.56 4.25 2caiA1 TYR 77 HB2 0.00 -0.00 0.11 -0.04 3.06 3.12 2caiA1 TYR 77 HB3 -0.00 0.11 0.19 -0.04 2.98 3.24 2caiA1 TYR 77 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 2caiA1 TYR 77 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 2caiA1 MET 78 H 0.11 0.71 -0.05 -0.55 8.47 8.70 2caiA1 MET 78 HA -0.14 0.03 0.29 -0.75 4.52 3.94 2caiA1 MET 78 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2caiA1 MET 78 HB3 0.01 0.01 -0.13 -0.04 2.03 1.87 2caiA1 MET 78 HG2 0.09 0.07 -0.13 -0.04 2.63 2.63 2caiA1 MET 78 HG3 -0.00 -0.03 -0.10 -0.04 2.56 2.39 2caiA1 MET 78 HE3 0.11 0.02 -0.07 -0.04 2.10 2.11 2caiA1 ALA 79 H -0.03 0.65 -0.24 -0.55 8.40 8.23 2caiA1 ALA 79 HA -0.01 0.09 0.27 -0.75 4.34 3.94 2caiA1 ALA 79 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.31 2caiA1 LYS 80 H -0.11 0.75 -0.10 -0.55 8.42 8.41 2caiA1 LYS 80 HA -0.13 -0.13 0.47 -0.75 4.32 3.78 2caiA1 LYS 80 HB2 -0.08 -0.08 0.11 -0.04 1.87 1.79 2caiA1 LYS 80 HB3 -0.15 0.18 0.24 -0.04 1.79 2.01 2caiA1 LYS 80 HG2 -0.09 -0.03 -0.03 -0.04 1.46 1.27 2caiA1 LYS 80 HG3 -0.20 0.06 -0.30 -0.04 1.46 0.97 2caiA1 LYS 80 HD2 -0.14 -0.04 0.04 -0.04 1.69 1.51 2caiA1 LYS 80 HD3 -0.14 -0.03 -0.00 -0.04 1.68 1.46 2caiA1 LYS 80 HE2 -0.09 -0.00 -0.04 -0.04 2.99 2.81 2caiA1 LYS 80 HE3 -0.13 0.03 -0.06 -0.04 2.99 2.80 2caiA1 LYS 81 H -0.45 0.67 -0.09 -0.55 8.42 8.00 2caiA1 LYS 81 HA -0.44 -0.01 0.44 -0.75 4.32 3.55 2caiA1 LYS 81 HB2 -0.82 -0.00 0.08 -0.04 1.87 1.09 2caiA1 LYS 81 HB3 -0.56 0.14 0.05 -0.04 1.79 1.38 2caiA1 LYS 81 HG2 -0.65 0.03 -0.03 -0.04 1.46 0.77 2caiA1 LYS 81 HG3 -0.34 -0.06 0.06 -0.04 1.46 1.07 2caiA1 LYS 81 HD2 -0.17 -0.05 -0.04 -0.04 1.69 1.38 2caiA1 LYS 81 HD3 -0.21 0.03 -0.05 -0.04 1.68 1.41 2caiA1 LYS 81 HE2 -0.16 0.03 -0.03 -0.04 2.99 2.78 2caiA1 LYS 81 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 2caiA1 HIS 82 H -0.19 0.29 -0.49 -0.55 8.41 7.47 2caiA1 HIS 82 HA -0.08 0.16 0.79 -0.75 4.63 4.75 2caiA1 HIS 82 HB2 -0.08 0.03 0.06 -0.04 3.26 3.23 2caiA1 HIS 82 HB3 -0.02 0.00 0.17 -0.04 3.20 3.31 2caiA1 HIS 82 HD2 -0.13 0.21 -0.01 -0.04 6.97 6.99 2caiA1 HIS 82 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2caiA1 HIS 83 H -0.43 0.35 -0.38 -0.55 8.41 7.41 2caiA1 HIS 83 HA -0.03 -0.01 0.34 -0.75 4.63 4.17 2caiA1 HIS 83 HB2 0.00 0.10 -0.08 -0.04 3.26 3.24 2caiA1 HIS 83 HB3 -0.01 -0.10 0.14 -0.04 3.20 3.18 2caiA1 HIS 83 HD2 -0.04 -0.05 0.04 -0.04 6.97 6.87 2caiA1 HIS 83 HE1 -0.05 -0.00 0.04 -0.04 7.75 7.69 2caiA1 MET 84 H -0.01 0.82 -0.04 -0.55 8.47 8.69 2caiA1 MET 84 HA 0.04 0.32 0.94 -0.75 4.52 5.07 2caiA1 MET 84 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2caiA1 MET 84 HB3 0.02 -0.31 0.07 -0.04 2.03 1.76 2caiA1 MET 84 HG2 0.03 0.23 -0.08 -0.04 2.63 2.77 2caiA1 MET 84 HG3 0.05 0.38 -0.28 -0.04 2.56 2.67 2caiA1 MET 84 HE3 0.01 0.04 -0.08 -0.04 2.10 2.03 2caiA1 MET 85 H 0.03 0.27 -0.20 -0.55 8.47 8.03 2caiA1 MET 85 HA 0.08 0.05 0.86 -0.75 4.52 4.75 2caiA1 MET 85 HB2 -0.00 0.09 0.00 -0.04 2.15 2.20 2caiA1 MET 85 HB3 0.14 -0.01 0.14 -0.04 2.03 2.26 2caiA1 MET 85 HG2 -0.00 -0.08 -0.45 -0.04 2.63 2.06 2caiA1 MET 85 HG3 0.04 0.08 0.01 -0.04 2.56 2.64 2caiA1 MET 85 HE3 0.18 0.00 0.02 -0.04 2.10 2.26 2caiA1 GLY 86 H 0.06 0.16 -0.29 -0.55 8.43 7.81 2caiA1 GLY 86 HA2 0.07 0.02 0.21 -0.51 4.01 3.79 2caiA1 GLY 86 HA3 0.12 0.10 0.55 -0.51 4.01 4.27 2caiA1 GLY 87 H 0.05 0.02 0.13 -0.55 8.43 8.09 2caiA1 GLY 87 HA2 0.05 0.27 0.67 -0.51 4.01 4.49 2caiA1 GLY 87 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 2caiA1 THR 88 H 0.06 -0.03 0.12 -0.55 8.28 7.89 2caiA1 THR 88 HA 0.03 0.32 0.69 -0.75 4.39 4.68 2caiA1 THR 88 HB 0.04 0.01 0.17 -0.04 4.32 4.49 2caiA1 THR 88 HG23 0.03 0.05 -0.12 -0.04 1.22 1.13 2caiA1 GLU 89 H 0.05 0.25 0.14 -0.55 8.60 8.49 2caiA1 GLU 89 HA 0.15 0.14 0.43 -0.75 4.29 4.25 2caiA1 GLU 89 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 2caiA1 GLU 89 HB3 0.08 0.05 -0.01 -0.04 1.99 2.08 2caiA1 GLU 89 HG2 0.09 0.03 0.05 -0.04 2.34 2.47 2caiA1 GLU 89 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2caiA1 GLU 90 H 0.08 0.09 -0.15 -0.55 8.60 8.07 2caiA1 GLU 90 HA 0.13 0.16 0.59 -0.75 4.29 4.41 2caiA1 GLU 90 HB2 0.05 0.05 0.07 -0.04 2.09 2.21 2caiA1 GLU 90 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 2caiA1 GLU 90 HG2 0.05 0.06 -0.02 -0.04 2.34 2.40 2caiA1 GLU 90 HG3 0.11 -0.02 -0.11 -0.04 2.34 2.28 2caiA1 GLU 91 H 0.09 0.05 -0.16 -0.55 8.60 8.03 2caiA1 GLU 91 HA 0.06 0.12 0.57 -0.75 4.29 4.29 2caiA1 GLU 91 HB2 0.08 -0.18 0.23 -0.04 2.09 2.18 2caiA1 GLU 91 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 2caiA1 GLU 91 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 2caiA1 GLU 91 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 2caiA1 TYR 92 H 0.21 0.54 -0.07 -0.55 8.29 8.42 2caiA1 TYR 92 HA 0.02 0.26 0.54 -0.75 4.56 4.63 2caiA1 TYR 92 HB2 0.03 0.06 0.07 -0.04 3.06 3.19 2caiA1 TYR 92 HB3 0.05 0.12 0.17 -0.04 2.98 3.28 2caiA1 TYR 92 HD2 0.03 0.13 0.08 -0.04 7.15 7.35 2caiA1 TYR 92 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.81 2caiA1 TYR 93 H 0.18 0.39 -0.18 -0.55 8.29 8.13 2caiA1 TYR 93 HA -0.27 0.03 0.49 -0.75 4.56 4.06 2caiA1 TYR 93 HB2 -0.04 0.02 0.14 -0.04 3.06 3.14 2caiA1 TYR 93 HB3 -0.02 0.14 0.20 -0.04 2.98 3.26 2caiA1 TYR 93 HD2 -0.06 0.02 -0.01 -0.04 7.15 7.07 2caiA1 TYR 93 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 2caiA1 ASN 94 H -0.00 0.43 -0.17 -0.55 8.53 8.24 2caiA1 ASN 94 HA -0.41 0.04 0.42 -0.75 4.76 4.06 2caiA1 ASN 94 HB2 -0.02 0.01 0.18 -0.04 2.88 3.02 2caiA1 ASN 94 HB3 -0.07 0.04 0.04 -0.04 2.79 2.76 2caiA1 ASN 94 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.06 2caiA1 ASN 94 HD22 0.06 -0.11 -0.00 -0.04 7.74 7.65 2caiA1 VAL 95 H -0.09 0.65 -0.14 -0.55 8.24 8.12 2caiA1 VAL 95 HA -0.08 -0.06 0.48 -0.75 4.13 3.72 2caiA1 VAL 95 HB -0.02 0.26 0.15 -0.04 2.12 2.47 2caiA1 VAL 95 HG13 0.00 -0.08 -0.07 -0.04 0.97 0.78 2caiA1 VAL 95 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 2caiA1 GLU 96 H -0.29 0.69 -0.06 -0.55 8.60 8.39 2caiA1 GLU 96 HA -0.15 -0.05 0.38 -0.75 4.29 3.72 2caiA1 GLU 96 HB2 -0.37 0.12 0.17 -0.04 2.09 1.97 2caiA1 GLU 96 HB3 -0.20 -0.05 0.01 -0.04 1.99 1.71 2caiA1 GLU 96 HG2 -0.53 0.11 0.07 -0.04 2.34 1.95 2caiA1 GLU 96 HG3 -0.54 -0.01 0.00 -0.04 2.34 1.76 2caiA1 LYS 97 H -0.45 0.77 -0.11 -0.55 8.42 8.07 2caiA1 LYS 97 HA -0.23 0.00 0.47 -0.75 4.32 3.81 2caiA1 LYS 97 HB2 -0.86 0.02 0.09 -0.04 1.87 1.08 2caiA1 LYS 97 HB3 -0.44 0.10 0.19 -0.04 1.79 1.59 2caiA1 LYS 97 HG2 -0.16 0.01 -0.17 -0.04 1.46 1.11 2caiA1 LYS 97 HG3 -0.14 -0.07 0.01 -0.04 1.46 1.22 2caiA1 LYS 97 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2caiA1 LYS 97 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 2caiA1 LYS 97 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 2caiA1 LYS 97 HE3 -0.30 -0.01 -0.02 -0.04 2.99 2.61 2caiA1 LEU 98 H -0.18 0.63 -0.12 -0.55 8.37 8.16 2caiA1 LEU 98 HA -0.11 0.02 0.45 -0.75 4.35 3.96 2caiA1 LEU 98 HB2 -0.11 0.14 0.15 -0.04 1.64 1.79 2caiA1 LEU 98 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.38 2caiA1 LEU 98 HG -0.10 0.01 -0.01 -0.04 1.64 1.49 2caiA1 LEU 98 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.66 2caiA1 LEU 98 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 2caiA1 ILE 99 H -0.10 0.67 -0.06 -0.55 8.25 8.21 2caiA1 ILE 99 HA -0.06 -0.01 0.46 -0.75 4.18 3.82 2caiA1 ILE 99 HB -0.07 0.13 0.14 -0.04 1.89 2.05 2caiA1 ILE 99 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.26 2caiA1 ILE 99 HG13 -0.05 0.07 0.01 -0.04 1.21 1.20 2caiA1 ILE 99 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2caiA1 ILE 99 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.65 2caiA1 GLY 100 H -0.09 0.66 -0.17 -0.55 8.43 8.28 2caiA1 GLY 100 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 2caiA1 GLY 100 HA3 -0.05 0.11 0.33 -0.51 4.01 3.88 2caiA1 GLN 101 H -0.07 0.70 -0.03 -0.55 8.47 8.52 2caiA1 GLN 101 HA -0.04 -0.00 0.48 -0.75 4.36 4.04 2caiA1 GLN 101 HB2 -0.07 0.06 0.15 -0.04 2.15 2.24 2caiA1 GLN 101 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.89 2caiA1 GLN 101 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 2caiA1 GLN 101 HG3 -0.06 0.13 0.07 -0.04 2.39 2.48 2caiA1 GLN 101 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.85 2caiA1 GLN 101 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2caiA1 ALA 102 H -0.07 0.71 -0.16 -0.55 8.40 8.34 2caiA1 ALA 102 HA -0.07 0.01 0.47 -0.75 4.34 4.00 2caiA1 ALA 102 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 2caiA1 GLU 103 H -0.04 0.69 -0.10 -0.55 8.60 8.60 2caiA1 GLU 103 HA -0.04 -0.04 0.58 -0.75 4.29 4.04 2caiA1 GLU 103 HB2 -0.01 0.11 0.14 -0.04 2.09 2.28 2caiA1 GLU 103 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2caiA1 GLU 103 HG2 -0.01 0.21 0.05 -0.04 2.34 2.55 2caiA1 GLU 103 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 2caiA1 ASP 104 H -0.02 0.71 -0.05 -0.55 8.40 8.48 2caiA1 ASP 104 HA 0.02 0.01 0.56 -0.75 4.63 4.46 2caiA1 ASP 104 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 2caiA1 ASP 104 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 2caiA1 LEU 105 H -0.03 0.46 -0.22 -0.55 8.37 8.04 2caiA1 LEU 105 HA -0.03 -0.01 0.48 -0.75 4.35 4.05 2caiA1 LEU 105 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2caiA1 LEU 105 HB3 -0.07 0.17 0.15 -0.04 1.64 1.85 2caiA1 LEU 105 HG -0.08 -0.01 -0.18 -0.04 1.64 1.32 2caiA1 LEU 105 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2caiA1 LEU 105 HD23 -0.11 -0.00 -0.10 -0.04 0.89 0.64 2caiA1 GLU 106 H -0.07 0.58 0.01 -0.55 8.60 8.58 2caiA1 GLU 106 HA -0.13 0.00 0.43 -0.75 4.29 3.84 2caiA1 GLU 106 HB2 -0.10 0.07 0.13 -0.04 2.09 2.14 2caiA1 GLU 106 HB3 -0.15 0.11 0.15 -0.04 1.99 2.07 2caiA1 GLU 106 HG2 -0.16 -0.05 -0.02 -0.04 2.34 2.06 2caiA1 GLU 106 HG3 -1.14 -0.03 -0.04 -0.04 2.34 1.08 2caiA1 HIS 107 H 0.03 0.46 -0.52 -0.55 8.41 7.83 2caiA1 HIS 107 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 2caiA1 HIS 107 HB2 0.01 -0.01 0.11 -0.04 3.26 3.34 2caiA1 HIS 107 HB3 -0.02 0.32 0.20 -0.04 3.20 3.66 2caiA1 HIS 107 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 2caiA1 HIS 107 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2caiA1 GLU 108 H -0.03 0.35 -0.10 -0.55 8.60 8.27 2caiA1 GLU 108 HA -0.22 0.03 0.54 -0.75 4.29 3.88 2caiA1 GLU 108 HB2 -0.05 0.16 0.14 -0.04 2.09 2.30 2caiA1 GLU 108 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.86 2caiA1 GLU 108 HG2 -0.00 0.17 0.11 -0.04 2.34 2.58 2caiA1 GLU 108 HG3 -0.03 -0.09 -0.00 -0.04 2.34 2.18 2caiA1 TYR 109 H -0.01 0.40 -0.20 -0.55 8.29 7.93 2caiA1 TYR 109 HA -0.11 0.02 0.33 -0.75 4.56 4.05 2caiA1 TYR 109 HB2 -0.11 -0.02 0.01 -0.04 3.06 2.90 2caiA1 TYR 109 HB3 -0.23 0.12 0.16 -0.04 2.98 2.98 2caiA1 TYR 109 HD2 -0.23 0.04 -0.07 -0.04 7.15 6.84 2caiA1 TYR 109 HE2 -0.25 -0.01 -0.04 -0.04 6.85 6.50 2caiA1 TYR 110 H -0.15 0.52 -0.19 -0.55 8.29 7.92 2caiA1 TYR 110 HA -0.36 -0.04 0.44 -0.75 4.56 3.85 2caiA1 TYR 110 HB2 -0.05 0.20 0.15 -0.04 3.06 3.32 2caiA1 TYR 110 HB3 -0.07 -0.05 0.06 -0.04 2.98 2.87 2caiA1 TYR 110 HD2 -0.03 -0.00 -0.03 -0.04 7.15 7.05 2caiA1 TYR 110 HE2 0.09 -0.05 -0.03 -0.04 6.85 6.81 2caiA1 LYS 111 H -0.13 0.44 -0.42 -0.55 8.42 7.75 2caiA1 LYS 111 HA -0.08 0.03 0.40 -0.75 4.32 3.91 2caiA1 LYS 111 HB2 -0.12 0.23 0.14 -0.04 1.87 2.08 2caiA1 LYS 111 HB3 -0.09 -0.08 0.09 -0.04 1.79 1.66 2caiA1 LYS 111 HG2 -0.12 -0.07 0.06 -0.04 1.46 1.29 2caiA1 LYS 111 HG3 -0.24 0.11 0.10 -0.04 1.46 1.39 2caiA1 LYS 111 HD2 -0.20 0.01 0.17 -0.04 1.69 1.64 2caiA1 LYS 111 HD3 -0.11 -0.05 0.07 -0.04 1.68 1.54 2caiA1 LYS 111 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 2caiA1 LYS 111 HE3 -0.49 0.02 -0.04 -0.04 2.99 2.44 2caiA1 THR 112 H -0.22 0.47 -0.41 -0.55 8.28 7.57 2caiA1 THR 112 HA -0.10 0.05 0.43 -0.75 4.39 4.02 2caiA1 THR 112 HB -0.10 -0.09 0.09 -0.04 4.32 4.18 2caiA1 THR 112 HG23 -0.09 -0.00 -0.05 -0.04 1.22 1.04 2caiA1 LEU 113 H -0.17 0.39 -0.34 -0.55 8.37 7.70 2caiA1 LEU 113 HA -0.12 -0.03 0.42 -0.75 4.35 3.86 2caiA1 LEU 113 HB2 -0.13 0.16 0.12 -0.04 1.64 1.74 2caiA1 LEU 113 HB3 -0.11 -0.10 0.04 -0.04 1.64 1.43 2caiA1 LEU 113 HG -0.35 0.11 0.07 -0.04 1.64 1.43 2caiA1 LEU 113 HD13 -0.08 -0.03 0.03 -0.04 0.93 0.81 2caiA1 LEU 113 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 2caiA1 MET 114 H -0.05 0.05 0.17 -0.55 8.47 8.09 2caiA1 MET 114 HA -0.04 -0.04 0.36 -0.75 4.52 4.05 2caiA1 MET 114 HB2 -0.06 0.00 0.08 -0.04 2.15 2.12 2caiA1 MET 114 HB3 -0.06 0.00 0.14 -0.04 2.03 2.08 2caiA1 MET 114 HG2 -0.05 0.00 0.04 -0.04 2.63 2.58 2caiA1 MET 114 HG3 -0.06 -0.09 -0.14 -0.04 2.56 2.23 2caiA1 MET 114 HE3 -0.08 0.02 -0.05 -0.04 2.10 1.94 2caiA1 LYS 115 H -0.04 0.19 0.04 -0.55 8.42 8.06 2caiA1 LYS 115 HA -0.03 0.19 0.69 -0.75 4.32 4.41 2caiA1 LYS 115 HB2 -0.04 0.03 -0.10 -0.04 1.87 1.72 2caiA1 LYS 115 HB3 -0.03 -0.11 -0.10 -0.04 1.79 1.51 2caiA1 LYS 115 HG2 -0.06 0.18 -0.69 -0.04 1.46 0.84 2caiA1 LYS 115 HG3 -0.05 -0.01 -0.14 -0.04 1.46 1.22 2caiA1 LYS 115 HD2 -0.03 -0.14 0.01 -0.04 1.69 1.48 2caiA1 LYS 115 HD3 -0.04 0.09 0.22 -0.04 1.68 1.91 2caiA1 LYS 115 HE2 -0.04 -0.12 0.05 -0.04 2.99 2.84 2caiA1 LYS 115 HE3 -0.05 0.27 -0.06 -0.04 2.99 3.11 2caiA1 PRO 116 HA -0.01 0.10 0.68 -0.51 4.44 4.70 2caiA1 PRO 116 HB2 -0.01 -0.07 0.06 -0.04 2.28 2.23 2caiA1 PRO 116 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 2caiA1 PRO 116 HG2 -0.01 -0.11 0.17 -0.04 2.03 2.03 2caiA1 PRO 116 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2caiA1 PRO 116 HD2 -0.02 0.16 0.23 -0.04 3.68 4.01 2caiA1 PRO 116 HD3 -0.02 0.20 0.11 -0.04 3.65 3.90 2caiA1 GLU 117 H -0.01 0.20 0.21 -0.55 8.60 8.45 2caiA1 GLU 117 HA -0.01 0.10 0.29 -0.75 4.29 3.93 2caiA1 GLU 117 HB2 0.00 0.04 0.20 -0.04 2.09 2.28 2caiA1 GLU 117 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 2caiA1 GLU 117 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2caiA1 GLU 117 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2caiA1 GLU 118 H -0.01 0.02 -0.38 -0.55 8.60 7.70 2caiA1 GLU 118 HA -0.00 0.07 0.42 -0.75 4.29 4.02 2caiA1 GLU 118 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2caiA1 GLU 118 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.99 2caiA1 GLU 118 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2caiA1 GLU 118 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2caiA1 GLU 119 H -0.01 0.32 0.06 -0.55 8.60 8.43 2caiA1 GLU 119 HA -0.01 0.09 0.62 -0.75 4.29 4.23 2caiA1 GLU 119 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2caiA1 GLU 119 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 2caiA1 GLU 119 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 2caiA1 GLU 119 HG3 -0.03 0.07 -0.22 -0.04 2.34 2.12 2caiA1 LYS 120 H -0.02 0.41 -0.32 -0.55 8.42 7.93 2caiA1 LYS 120 HA -0.04 0.11 0.48 -0.75 4.32 4.12 2caiA1 LYS 120 HB2 -0.03 0.01 -0.17 -0.04 1.87 1.65 2caiA1 LYS 120 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 2caiA1 LYS 120 HG2 -0.03 -0.06 -0.12 -0.04 1.46 1.21 2caiA1 LYS 120 HG3 -0.05 0.16 0.12 -0.04 1.46 1.65 2caiA1 LYS 120 HD2 -0.03 0.04 0.02 -0.04 1.69 1.67 2caiA1 LYS 120 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 2caiA1 LYS 120 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 2caiA1 LYS 120 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2caiA1 GLN 121 H -0.01 0.63 -0.07 -0.55 8.47 8.47 2caiA1 GLN 121 HA -0.01 0.04 0.42 -0.75 4.36 4.06 2caiA1 GLN 121 HB2 -0.00 0.12 0.15 -0.04 2.15 2.38 2caiA1 GLN 121 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2caiA1 GLN 121 HG2 -0.00 0.08 0.11 -0.04 2.40 2.55 2caiA1 GLN 121 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 2caiA1 GLN 121 HE21 0.01 0.10 0.04 -0.04 6.97 7.08 2caiA1 GLN 121 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2caiA1 LYS 122 H -0.01 0.25 -0.33 -0.55 8.42 7.78 2caiA1 LYS 122 HA -0.00 0.04 0.58 -0.75 4.32 4.18 2caiA1 LYS 122 HB2 -0.01 0.05 0.23 -0.04 1.87 2.10 2caiA1 LYS 122 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2caiA1 LYS 122 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 2caiA1 LYS 122 HG3 -0.00 0.00 0.05 -0.04 1.46 1.46 2caiA1 LYS 122 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2caiA1 LYS 122 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2caiA1 LYS 122 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2caiA1 LYS 122 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2caiA1 ILE 123 H -0.02 0.69 -0.02 -0.55 8.25 8.34 2caiA1 ILE 123 HA -0.03 -0.03 0.43 -0.75 4.18 3.79 2caiA1 ILE 123 HB -0.05 0.09 0.14 -0.04 1.89 2.04 2caiA1 ILE 123 HG12 -0.03 -0.09 0.04 -0.04 1.49 1.36 2caiA1 ILE 123 HG13 -0.03 0.08 0.13 -0.04 1.21 1.35 2caiA1 ILE 123 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 2caiA1 ILE 123 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.77 2caiA1 ILE 124 H -0.03 0.87 0.00 -0.55 8.25 8.54 2caiA1 ILE 124 HA -0.05 -0.02 0.39 -0.75 4.18 3.75 2caiA1 ILE 124 HB -0.02 0.05 0.14 -0.04 1.89 2.02 2caiA1 ILE 124 HG12 -0.03 -0.07 0.04 -0.04 1.49 1.39 2caiA1 ILE 124 HG13 -0.03 0.33 0.04 -0.04 1.21 1.51 2caiA1 ILE 124 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2caiA1 ILE 124 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 2caiA1 LYS 125 H -0.01 0.50 -0.31 -0.55 8.42 8.04 2caiA1 LYS 125 HA 0.01 -0.00 0.34 -0.75 4.32 3.91 2caiA1 LYS 125 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 2caiA1 LYS 125 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 2caiA1 LYS 125 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.38 2caiA1 LYS 125 HG3 0.03 -0.03 0.05 -0.04 1.46 1.48 2caiA1 LYS 125 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2caiA1 LYS 125 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2caiA1 LYS 125 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2caiA1 LYS 125 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 2caiA1 GLU 126 H -0.01 0.56 -0.10 -0.55 8.60 8.51 2caiA1 GLU 126 HA 0.01 0.06 0.54 -0.75 4.29 4.14 2caiA1 GLU 126 HB2 -0.01 -0.07 0.00 -0.04 2.09 1.98 2caiA1 GLU 126 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 2caiA1 GLU 126 HG2 -0.02 0.44 0.19 -0.04 2.34 2.92 2caiA1 GLU 126 HG3 -0.03 0.06 0.20 -0.04 2.34 2.53 2caiA1 ILE 127 H -0.04 0.72 0.04 -0.55 8.25 8.42 2caiA1 ILE 127 HA -0.03 -0.11 0.52 -0.75 4.18 3.80 2caiA1 ILE 127 HB -0.07 -0.14 0.08 -0.04 1.89 1.72 2caiA1 ILE 127 HG12 -0.07 0.27 0.14 -0.04 1.49 1.80 2caiA1 ILE 127 HG13 -0.11 0.02 -0.01 -0.04 1.21 1.07 2caiA1 ILE 127 HG23 -0.06 0.05 0.08 -0.04 0.93 0.96 2caiA1 ILE 127 HD13 -0.07 0.00 -0.18 -0.04 0.88 0.59 2caiA1 LEU 128 H -0.07 0.65 -0.14 -0.55 8.37 8.26 2caiA1 LEU 128 HA -0.21 -0.06 0.40 -0.75 4.35 3.73 2caiA1 LEU 128 HB2 -0.03 0.12 0.08 -0.04 1.64 1.77 2caiA1 LEU 128 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 2caiA1 LEU 128 HG -0.20 0.17 0.07 -0.04 1.64 1.65 2caiA1 LEU 128 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 2caiA1 LEU 128 HD23 -0.98 -0.03 -0.03 -0.04 0.89 -0.20 2caiA1 ASN 129 H 0.03 0.37 -0.32 -0.55 8.53 8.06 2caiA1 ASN 129 HA 0.11 0.15 0.94 -0.75 4.76 5.20 2caiA1 ASN 129 HB2 0.04 0.09 0.14 -0.04 2.88 3.11 2caiA1 ASN 129 HB3 0.05 -0.09 0.17 -0.04 2.79 2.89 2caiA1 ASN 129 HD21 0.07 -0.11 -0.01 -0.04 7.03 6.95 2caiA1 ASN 129 HD22 0.05 0.44 0.11 -0.04 7.74 8.30 2caiA1 GLY 130 H 0.02 0.18 -0.27 -0.55 8.43 7.82 2caiA1 GLY 130 HA2 0.03 0.12 0.81 -0.51 4.01 4.46 2caiA1 GLY 130 HA3 0.02 -0.06 0.45 -0.51 4.01 3.91 2caiA1 LYS 131 H 0.01 0.12 0.22 -0.55 8.42 8.22 2caiA1 LYS 131 HA 0.03 0.09 0.39 -0.75 4.32 4.08 2caiA1 LYS 131 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 2caiA1 LYS 131 HB3 0.02 -0.02 0.02 -0.04 1.79 1.76 2caiA1 LYS 131 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2caiA1 LYS 131 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2caiA1 LYS 131 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 2caiA1 LYS 131 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2caiA1 LYS 131 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 2caiA1 LYS 131 HE3 0.02 0.01 0.04 -0.04 2.99 3.01 2caiA1 VAL 132 H -0.00 0.53 -0.02 -0.55 8.24 8.20 2caiA1 VAL 132 HA -0.03 -0.05 0.29 -0.75 4.13 3.58 2caiA1 VAL 132 HB -0.10 0.21 0.01 -0.04 2.12 2.20 2caiA1 VAL 132 HG13 -0.18 -0.01 -0.13 -0.04 0.97 0.60 2caiA1 VAL 132 HG23 -0.10 -0.02 -0.07 -0.04 0.95 0.72 2caiA1 PRO 133 HA 0.24 0.02 0.45 -0.51 4.44 4.63 2caiA1 PRO 133 HB2 0.14 0.03 0.01 -0.04 2.28 2.42 2caiA1 PRO 133 HB3 0.24 0.01 0.08 -0.04 2.02 2.31 2caiA1 PRO 133 HG2 0.18 0.11 0.01 -0.04 2.03 2.29 2caiA1 PRO 133 HG3 0.43 0.08 0.10 -0.04 2.03 2.60 2caiA1 PRO 133 HD2 0.11 0.29 -0.34 -0.04 3.68 3.69 2caiA1 PRO 133 HD3 0.17 0.17 0.03 -0.04 3.65 3.98 2caiA1 VAL 134 H 0.07 0.31 -0.28 -0.55 8.24 7.79 2caiA1 VAL 134 HA 0.06 -0.00 0.41 -0.75 4.13 3.85 2caiA1 VAL 134 HB 0.04 0.19 0.21 -0.04 2.12 2.51 2caiA1 VAL 134 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 2caiA1 VAL 134 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2caiA1 LEU 135 H 0.02 0.70 -0.04 -0.55 8.37 8.50 2caiA1 LEU 135 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 2caiA1 LEU 135 HB2 -0.02 0.13 0.11 -0.04 1.64 1.81 2caiA1 LEU 135 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.54 2caiA1 LEU 135 HG 0.01 0.19 0.03 -0.04 1.64 1.83 2caiA1 LEU 135 HD13 0.00 -0.03 -0.25 -0.04 0.93 0.62 2caiA1 LEU 135 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2caiA1 LEU 136 H -0.03 0.63 -0.11 -0.55 8.37 8.31 2caiA1 LEU 136 HA -0.14 -0.00 0.58 -0.75 4.35 4.04 2caiA1 LEU 136 HB2 -0.28 0.16 0.18 -0.04 1.64 1.66 2caiA1 LEU 136 HB3 -0.82 -0.09 0.01 -0.04 1.64 0.69 2caiA1 LEU 136 HG -0.15 0.12 -0.00 -0.04 1.64 1.57 2caiA1 LEU 136 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.45 2caiA1 LEU 136 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.56 2caiA1 ASP 137 H 0.08 0.71 -0.03 -0.55 8.40 8.61 2caiA1 ASP 137 HA 0.17 -0.04 0.48 -0.75 4.63 4.49 2caiA1 ASP 137 HB2 0.08 0.18 0.23 -0.04 2.71 3.16 2caiA1 ASP 137 HB3 0.07 -0.06 0.03 -0.04 2.70 2.70 2caiA1 ILE 138 H 0.02 0.52 -0.16 -0.55 8.25 8.08 2caiA1 ILE 138 HA 0.01 0.01 0.43 -0.75 4.18 3.88 2caiA1 ILE 138 HB -0.01 0.15 0.18 -0.04 1.89 2.17 2caiA1 ILE 138 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2caiA1 ILE 138 HG13 0.02 0.11 0.08 -0.04 1.21 1.38 2caiA1 ILE 138 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2caiA1 ILE 138 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2caiA1 ILE 139 H -0.03 0.48 -0.15 -0.55 8.25 8.00 2caiA1 ILE 139 HA -0.06 -0.01 0.42 -0.75 4.18 3.78 2caiA1 ILE 139 HB -0.08 0.10 0.20 -0.04 1.89 2.07 2caiA1 ILE 139 HG12 -0.09 -0.07 -0.05 -0.04 1.49 1.24 2caiA1 ILE 139 HG13 -0.06 0.03 0.00 -0.04 1.21 1.14 2caiA1 ILE 139 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 2caiA1 ILE 139 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 2caiA1 CYS 140 H 0.01 0.69 -0.12 -0.55 8.50 8.52 2caiA1 CYS 140 HA 0.02 -0.05 0.42 -0.75 4.58 4.21 2caiA1 CYS 140 HB2 0.09 0.23 0.22 -0.04 2.97 3.47 2caiA1 CYS 140 HB3 0.08 -0.06 0.01 -0.04 2.97 2.95 2caiA1 GLU 141 H 0.02 0.53 -0.18 -0.55 8.60 8.43 2caiA1 GLU 141 HA 0.02 0.01 0.47 -0.75 4.29 4.03 2caiA1 GLU 141 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 2caiA1 GLU 141 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2caiA1 GLU 141 HG2 0.03 0.35 0.13 -0.04 2.34 2.81 2caiA1 GLU 141 HG3 0.02 -0.06 -0.00 -0.04 2.34 2.26 2caiA1 SER 142 H -0.02 0.54 -0.02 -0.55 8.46 8.43 2caiA1 SER 142 HA -0.02 -0.01 0.45 -0.75 4.49 4.16 2caiA1 SER 142 HB2 -0.06 0.11 0.14 -0.04 3.95 4.11 2caiA1 SER 142 HB3 -0.06 -0.05 0.00 -0.04 3.93 3.78 2caiA1 LEU 143 H -0.03 0.60 -0.19 -0.55 8.37 8.21 2caiA1 LEU 143 HA -0.03 0.08 0.55 -0.75 4.35 4.20 2caiA1 LEU 143 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 2caiA1 LEU 143 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.57 2caiA1 LEU 143 HG -0.12 0.10 -0.02 -0.04 1.64 1.55 2caiA1 LEU 143 HD13 -0.12 -0.02 -0.23 -0.04 0.93 0.53 2caiA1 LEU 143 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.55 2caiA1 LYS 144 H 0.01 0.57 -0.06 -0.55 8.42 8.39 2caiA1 LYS 144 HA 0.02 0.01 0.44 -0.75 4.32 4.04 2caiA1 LYS 144 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 2caiA1 LYS 144 HB3 0.01 0.09 0.16 -0.04 1.79 2.01 2caiA1 LYS 144 HG2 0.01 0.01 -0.05 -0.04 1.46 1.40 2caiA1 LYS 144 HG3 0.02 -0.02 0.08 -0.04 1.46 1.49 2caiA1 LYS 144 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2caiA1 LYS 144 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2caiA1 LYS 144 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2caiA1 LYS 144 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2caiA1 ALA 145 H 0.00 0.35 -0.33 -0.55 8.40 7.88 2caiA1 ALA 145 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2caiA1 ALA 145 HB3 0.01 -0.03 0.09 -0.04 1.41 1.45 2caiA1 SER 146 H 0.01 0.41 -0.47 -0.55 8.46 7.85 2caiA1 SER 146 HA 0.01 -0.16 0.46 -0.75 4.49 4.05 2caiA1 SER 146 HB2 0.01 0.18 0.20 -0.04 3.95 4.29 2caiA1 SER 146 HB3 0.02 0.23 0.08 -0.04 3.93 4.22 2caiA1 THR 147 H 0.02 -0.10 0.24 -0.55 8.28 7.88 2caiA1 THR 147 HA 0.02 0.24 0.66 -0.75 4.39 4.55 2caiA1 THR 147 HB 0.02 0.01 0.16 -0.04 4.32 4.46 2caiA1 THR 147 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 2caiA1 GLY 148 H 0.02 0.08 -0.29 -0.55 8.43 7.69 2caiA1 GLY 148 HA2 0.02 0.22 0.64 -0.51 4.01 4.38 2caiA1 GLY 148 HA3 0.02 -0.23 -0.16 -0.51 4.01 3.13 2caiA1 LYS 149 H 0.02 0.03 0.01 -0.55 8.42 7.93 2caiA1 LYS 149 HA 0.03 0.15 0.38 -0.75 4.32 4.12 2caiA1 LYS 149 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 2caiA1 LYS 149 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2caiA1 LYS 149 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 2caiA1 LYS 149 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 2caiA1 LYS 149 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 2caiA1 LYS 149 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2caiA1 LYS 149 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2caiA1 LYS 149 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2caiA1 LEU 150 H 0.04 0.40 -0.15 -0.55 8.37 8.11 2caiA1 LEU 150 HA 0.12 0.17 0.60 -0.75 4.35 4.49 2caiA1 LEU 150 HB2 0.04 0.07 -0.31 -0.04 1.64 1.39 2caiA1 LEU 150 HB3 0.07 -0.25 -0.10 -0.04 1.64 1.32 2caiA1 LEU 150 HG 0.01 -0.12 -0.12 -0.04 1.64 1.37 2caiA1 LEU 150 HD13 -0.03 0.05 -0.44 -0.04 0.93 0.46 2caiA1 LEU 150 HD23 0.00 0.08 -0.40 -0.04 0.89 0.54 2caiA1 ALA 151 H 0.17 0.03 0.01 -0.55 8.40 8.06 2caiA1 ALA 151 HA -0.03 0.16 0.31 -0.75 4.34 4.03 2caiA1 ALA 151 HB3 -0.05 -0.04 -0.07 -0.04 1.41 1.22 2caiA1 VAL 152 H 0.03 0.10 -0.25 -0.55 8.24 7.57 2caiA1 VAL 152 HA 0.01 0.19 0.83 -0.75 4.13 4.40 2caiA1 VAL 152 HB 0.01 -0.07 0.00 -0.04 2.12 2.02 2caiA1 VAL 152 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 2caiA1 VAL 152 HG23 -0.04 -0.00 -0.42 -0.04 0.95 0.45 2caiA1 GLY 153 H 0.02 0.08 0.05 -0.55 8.43 8.03 2caiA1 GLY 153 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 2caiA1 GLY 153 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 2caiA1 ASP 154 H 0.02 0.12 0.17 -0.55 8.40 8.17 2caiA1 ASP 154 HA 0.02 0.00 0.75 -0.75 4.63 4.64 2caiA1 ASP 154 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2caiA1 ASP 154 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 2caiA1 LYS 155 H 0.02 0.03 0.05 -0.55 8.42 7.97 2caiA1 LYS 155 HA 0.01 0.25 0.90 -0.75 4.32 4.74 2caiA1 LYS 155 HB2 0.02 -0.05 0.04 -0.04 1.87 1.85 2caiA1 LYS 155 HB3 0.02 0.13 0.11 -0.04 1.79 2.00 2caiA1 LYS 155 HG2 0.01 0.11 -0.05 -0.04 1.46 1.49 2caiA1 LYS 155 HG3 0.01 -0.20 -0.08 -0.04 1.46 1.15 2caiA1 LYS 155 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2caiA1 LYS 155 HD3 0.01 0.11 0.03 -0.04 1.68 1.78 2caiA1 LYS 155 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 2caiA1 LYS 155 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2caiA1 VAL 156 H 0.01 0.20 0.14 -0.55 8.24 8.05 2caiA1 VAL 156 HA 0.02 -0.07 0.41 -0.75 4.13 3.74 2caiA1 VAL 156 HB 0.01 0.09 0.11 -0.04 2.12 2.29 2caiA1 VAL 156 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2caiA1 VAL 156 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2caiA1 THR 157 H 0.03 0.03 0.28 -0.55 8.28 8.07 2caiA1 THR 157 HA 0.03 0.32 0.79 -0.75 4.39 4.77 2caiA1 THR 157 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 2caiA1 THR 157 HG23 0.03 0.06 -0.22 -0.04 1.22 1.04 2caiA1 LEU 158 H 0.02 0.59 0.28 -0.55 8.37 8.71 2caiA1 LEU 158 HA -0.00 0.10 0.34 -0.75 4.35 4.03 2caiA1 LEU 158 HB2 0.01 0.12 0.06 -0.04 1.64 1.79 2caiA1 LEU 158 HB3 0.01 -0.00 0.07 -0.04 1.64 1.67 2caiA1 LEU 158 HG -0.00 -0.06 -0.13 -0.04 1.64 1.41 2caiA1 LEU 158 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2caiA1 LEU 158 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 2caiA1 ALA 159 H -0.00 0.11 -0.20 -0.55 8.40 7.77 2caiA1 ALA 159 HA -0.04 0.06 0.37 -0.75 4.34 3.98 2caiA1 ALA 159 HB3 -0.04 0.04 0.03 -0.04 1.41 1.39 2caiA1 ASP 160 H 0.04 0.19 -0.23 -0.55 8.40 7.85 2caiA1 ASP 160 HA 0.21 0.06 0.40 -0.75 4.63 4.55 2caiA1 ASP 160 HB2 0.06 0.18 0.14 -0.04 2.71 3.04 2caiA1 ASP 160 HB3 0.10 0.07 0.01 -0.04 2.70 2.84 2caiA1 LEU 161 H 0.02 0.27 -0.27 -0.55 8.37 7.85 2caiA1 LEU 161 HA 0.01 0.08 0.34 -0.75 4.35 4.03 2caiA1 LEU 161 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2caiA1 LEU 161 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 2caiA1 LEU 161 HG 0.00 0.13 0.01 -0.04 1.64 1.74 2caiA1 LEU 161 HD13 -0.03 -0.00 -0.27 -0.04 0.93 0.59 2caiA1 LEU 161 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 2caiA1 VAL 162 H -0.01 0.69 0.07 -0.55 8.24 8.43 2caiA1 VAL 162 HA -0.04 -0.01 0.48 -0.75 4.13 3.81 2caiA1 VAL 162 HB -0.04 0.07 0.07 -0.04 2.12 2.18 2caiA1 VAL 162 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 2caiA1 VAL 162 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 2caiA1 LEU 163 H -0.02 0.40 -0.48 -0.55 8.37 7.72 2caiA1 LEU 163 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 2caiA1 LEU 163 HB2 -0.08 0.24 0.17 -0.04 1.64 1.93 2caiA1 LEU 163 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.57 2caiA1 LEU 163 HG -0.24 -0.02 -0.01 -0.04 1.64 1.33 2caiA1 LEU 163 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 2caiA1 LEU 163 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.34 2caiA1 ILE 164 H 0.02 0.40 -0.10 -0.55 8.25 8.02 2caiA1 ILE 164 HA -0.03 0.04 0.46 -0.75 4.18 3.90 2caiA1 ILE 164 HB -0.02 0.09 0.14 -0.04 1.89 2.06 2caiA1 ILE 164 HG12 0.05 0.16 0.07 -0.04 1.49 1.74 2caiA1 ILE 164 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.13 2caiA1 ILE 164 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2caiA1 ILE 164 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.80 2caiA1 ALA 165 H -0.08 0.48 -0.15 -0.55 8.40 8.09 2caiA1 ALA 165 HA -0.25 0.04 0.28 -0.75 4.34 3.65 2caiA1 ALA 165 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 2caiA1 VAL 166 H -0.15 0.61 -0.14 -0.55 8.24 8.01 2caiA1 VAL 166 HA -0.19 0.00 0.29 -0.75 4.13 3.48 2caiA1 VAL 166 HB -0.09 -0.00 0.07 -0.04 2.12 2.06 2caiA1 VAL 166 HG13 -0.10 0.02 0.10 -0.04 0.97 0.95 2caiA1 VAL 166 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.78 2caiA1 ILE 167 H -0.13 0.58 -0.01 -0.55 8.25 8.14 2caiA1 ILE 167 HA -0.12 -0.03 0.43 -0.75 4.18 3.70 2caiA1 ILE 167 HB -0.09 0.18 0.16 -0.04 1.89 2.10 2caiA1 ILE 167 HG12 -0.10 0.15 0.16 -0.04 1.49 1.66 2caiA1 ILE 167 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.07 2caiA1 ILE 167 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2caiA1 ILE 167 HD13 -0.13 -0.03 -0.01 -0.04 0.88 0.67 2caiA1 ASP 168 H -0.18 0.63 -0.24 -0.55 8.40 8.06 2caiA1 ASP 168 HA -0.10 -0.02 0.48 -0.75 4.63 4.24 2caiA1 ASP 168 HB2 -0.26 0.21 0.13 -0.04 2.71 2.75 2caiA1 ASP 168 HB3 -0.15 -0.07 0.01 -0.04 2.70 2.45 2caiA1 HIS 169 H -0.39 0.42 -0.17 -0.55 8.41 7.73 2caiA1 HIS 169 HA -0.33 0.02 0.55 -0.75 4.63 4.12 2caiA1 HIS 169 HB2 -0.70 0.15 0.18 -0.04 3.26 2.85 2caiA1 HIS 169 HB3 -2.22 -0.07 0.00 -0.04 3.20 0.87 2caiA1 HIS 169 HD2 -0.20 -0.06 -0.01 -0.04 6.97 6.66 2caiA1 HIS 169 HE1 -0.01 -0.14 -0.11 -0.04 7.75 7.45 2caiA1 VAL 170 H -0.15 0.48 -0.09 -0.55 8.24 7.93 2caiA1 VAL 170 HA -0.06 0.01 0.46 -0.75 4.13 3.78 2caiA1 VAL 170 HB -0.09 0.14 0.17 -0.04 2.12 2.30 2caiA1 VAL 170 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.64 2caiA1 VAL 170 HG23 -0.12 0.02 -0.02 -0.04 0.95 0.79 2caiA1 THR 171 H -0.05 0.55 -0.09 -0.55 8.28 8.15 2caiA1 THR 171 HA 0.04 0.28 0.44 -0.75 4.39 4.39 2caiA1 THR 171 HB 0.03 -0.01 0.03 -0.04 4.32 4.33 2caiA1 THR 171 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 2caiA1 ASP 172 H -0.01 0.43 -0.34 -0.55 8.40 7.94 2caiA1 ASP 172 HA 0.03 -0.01 0.48 -0.75 4.63 4.37 2caiA1 ASP 172 HB2 0.07 0.33 0.19 -0.04 2.71 3.26 2caiA1 ASP 172 HB3 0.10 -0.09 -0.05 -0.04 2.70 2.61 2caiA1 LEU 173 H 0.04 0.36 -0.27 -0.55 8.37 7.95 2caiA1 LEU 173 HA 0.04 -0.01 0.47 -0.75 4.35 4.10 2caiA1 LEU 173 HB2 -0.04 0.16 0.13 -0.04 1.64 1.84 2caiA1 LEU 173 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.52 2caiA1 LEU 173 HG 0.15 0.24 0.12 -0.04 1.64 2.12 2caiA1 LEU 173 HD13 0.05 -0.03 0.00 -0.04 0.93 0.91 2caiA1 LEU 173 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.91 2caiA1 ASP 174 H 0.02 0.45 -0.20 -0.55 8.40 8.11 2caiA1 ASP 174 HA 0.06 0.08 0.76 -0.75 4.63 4.77 2caiA1 ASP 174 HB2 0.02 0.06 -0.25 -0.04 2.71 2.50 2caiA1 ASP 174 HB3 0.10 -0.03 0.10 -0.04 2.70 2.83 2caiA1 LYS 175 H 0.06 0.15 0.08 -0.55 8.42 8.16 2caiA1 LYS 175 HA 0.06 0.22 0.38 -0.75 4.32 4.21 2caiA1 LYS 175 HB2 0.05 -0.06 0.09 -0.04 1.87 1.91 2caiA1 LYS 175 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 2caiA1 LYS 175 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 2caiA1 LYS 175 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 2caiA1 LYS 175 HD2 0.03 0.16 -0.06 -0.04 1.69 1.78 2caiA1 LYS 175 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2caiA1 LYS 175 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2caiA1 LYS 175 HE3 0.03 -0.04 0.02 -0.04 2.99 2.95 2caiA1 GLU 176 H 0.10 0.10 -0.28 -0.55 8.60 7.97 2caiA1 GLU 176 HA 0.08 0.19 0.87 -0.75 4.29 4.67 2caiA1 GLU 176 HB2 0.06 0.01 0.03 -0.04 2.09 2.15 2caiA1 GLU 176 HB3 0.04 0.03 0.18 -0.04 1.99 2.21 2caiA1 GLU 176 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2caiA1 GLU 176 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 2caiA1 PHE 177 H 0.23 0.49 -0.24 -0.55 8.34 8.26 2caiA1 PHE 177 HA 0.07 0.11 0.35 -0.75 4.62 4.39 2caiA1 PHE 177 HB2 0.03 0.08 0.08 -0.04 3.15 3.30 2caiA1 PHE 177 HB3 0.03 -0.01 -0.04 -0.04 3.06 3.00 2caiA1 PHE 177 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.12 2caiA1 PHE 177 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 2caiA1 PHE 177 HZ 0.07 0.19 0.09 -0.04 7.32 7.63 2caiA1 LEU 178 H 0.17 0.10 -0.23 -0.55 8.37 7.86 2caiA1 LEU 178 HA 0.29 0.16 0.55 -0.75 4.35 4.60 2caiA1 LEU 178 HB2 0.10 0.02 -0.04 -0.04 1.64 1.68 2caiA1 LEU 178 HB3 0.12 0.02 -0.06 -0.04 1.64 1.68 2caiA1 LEU 178 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 2caiA1 LEU 178 HD13 0.14 0.01 -0.22 -0.04 0.93 0.82 2caiA1 LEU 178 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.67 2caiA1 THR 179 H 0.09 0.16 -0.47 -0.55 8.28 7.51 2caiA1 THR 179 HA 0.08 -0.03 0.28 -0.75 4.39 3.96 2caiA1 THR 179 HB 0.01 0.11 0.09 -0.04 4.32 4.50 2caiA1 THR 179 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 2caiA1 GLY 180 H -0.10 0.09 0.20 -0.55 8.43 8.08 2caiA1 GLY 180 HA2 -0.10 -0.03 0.33 -0.51 4.01 3.70 2caiA1 GLY 180 HA3 -0.07 0.05 0.42 -0.51 4.01 3.90 2caiA1 LYS 181 H 0.04 0.60 -0.14 -0.55 8.42 8.37 2caiA1 LYS 181 HA -0.20 0.11 0.80 -0.75 4.32 4.27 2caiA1 LYS 181 HB2 -0.07 0.00 -0.15 -0.04 1.87 1.61 2caiA1 LYS 181 HB3 -0.81 0.00 0.08 -0.04 1.79 1.01 2caiA1 LYS 181 HG2 -0.21 0.00 -0.22 -0.04 1.46 0.98 2caiA1 LYS 181 HG3 -0.13 0.27 -0.43 -0.04 1.46 1.13 2caiA1 LYS 181 HD2 -0.27 0.16 -0.01 -0.04 1.69 1.52 2caiA1 LYS 181 HD3 -0.32 0.00 -0.02 -0.04 1.68 1.30 2caiA1 LYS 181 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.76 2caiA1 LYS 181 HE3 -0.15 0.11 -0.06 -0.04 2.99 2.85 2caiA1 TYR 182 H -0.57 0.13 0.12 -0.55 8.29 7.43 2caiA1 TYR 182 HA 0.04 0.02 0.37 -0.75 4.56 4.24 2caiA1 TYR 182 HB2 0.03 0.11 -0.09 -0.04 3.06 3.07 2caiA1 TYR 182 HB3 0.01 -0.09 0.13 -0.04 2.98 2.99 2caiA1 TYR 182 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 2caiA1 TYR 182 HE2 -0.10 0.12 -0.03 -0.04 6.85 6.79 2caiA1 PRO 183 HA 0.18 0.11 0.30 -0.51 4.44 4.52 2caiA1 PRO 183 HB2 0.04 0.05 -0.04 -0.04 2.28 2.29 2caiA1 PRO 183 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2caiA1 PRO 183 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2caiA1 PRO 183 HG3 -0.01 0.10 0.00 -0.04 2.03 2.08 2caiA1 PRO 183 HD2 0.01 0.04 0.13 -0.04 3.68 3.83 2caiA1 PRO 183 HD3 -0.02 0.16 -0.22 -0.04 3.65 3.52 2caiA1 GLU 184 H 0.10 0.11 -0.26 -0.55 8.60 8.01 2caiA1 GLU 184 HA 0.07 0.10 0.34 -0.75 4.29 4.06 2caiA1 GLU 184 HB2 0.06 0.00 0.09 -0.04 2.09 2.20 2caiA1 GLU 184 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 2caiA1 GLU 184 HG2 0.03 0.24 0.05 -0.04 2.34 2.61 2caiA1 GLU 184 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.27 2caiA1 ILE 185 H 0.11 0.21 -0.18 -0.55 8.25 7.84 2caiA1 ILE 185 HA 0.03 0.05 0.50 -0.75 4.18 4.00 2caiA1 ILE 185 HB -0.01 0.18 0.13 -0.04 1.89 2.15 2caiA1 ILE 185 HG12 -0.08 -0.00 -0.02 -0.04 1.49 1.35 2caiA1 ILE 185 HG13 -0.00 -0.09 -0.02 -0.04 1.21 1.06 2caiA1 ILE 185 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.62 2caiA1 ILE 185 HD13 -0.17 0.01 0.02 -0.04 0.88 0.70 2caiA1 HIS 186 H 0.12 0.38 -0.09 -0.55 8.41 8.27 2caiA1 HIS 186 HA 0.04 0.03 0.43 -0.75 4.63 4.38 2caiA1 HIS 186 HB2 0.04 0.11 0.16 -0.04 3.26 3.53 2caiA1 HIS 186 HB3 0.03 -0.04 0.00 -0.04 3.20 3.15 2caiA1 HIS 186 HD2 0.08 0.10 -0.26 -0.04 6.97 6.85 2caiA1 HIS 186 HE1 0.04 -0.09 -0.18 -0.04 7.75 7.48 2caiA1 LYS 187 H 0.14 0.67 -0.06 -0.55 8.42 8.61 2caiA1 LYS 187 HA 0.06 -0.01 0.36 -0.75 4.32 3.97 2caiA1 LYS 187 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 2caiA1 LYS 187 HB3 0.07 0.08 0.08 -0.04 1.79 1.98 2caiA1 LYS 187 HG2 0.03 0.00 -0.03 -0.04 1.46 1.43 2caiA1 LYS 187 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 2caiA1 LYS 187 HD2 0.03 -0.07 0.09 -0.04 1.69 1.70 2caiA1 LYS 187 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 2caiA1 LYS 187 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2caiA1 LYS 187 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2caiA1 HIS 188 H 0.15 0.60 -0.12 -0.55 8.41 8.50 2caiA1 HIS 188 HA 0.01 0.13 0.43 -0.75 4.63 4.44 2caiA1 HIS 188 HB2 -0.00 0.06 0.07 -0.04 3.26 3.35 2caiA1 HIS 188 HB3 -0.01 0.09 0.18 -0.04 3.20 3.41 2caiA1 HIS 188 HD2 -0.01 0.06 -0.10 -0.04 6.97 6.88 2caiA1 HIS 188 HE1 -0.03 0.16 0.05 -0.04 7.75 7.88 2caiA1 ARG 189 H 0.05 0.47 -0.22 -0.55 8.46 8.21 2caiA1 ARG 189 HA -0.21 -0.03 0.38 -0.75 4.34 3.72 2caiA1 ARG 189 HB2 0.00 0.15 0.12 -0.04 1.90 2.13 2caiA1 ARG 189 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.66 2caiA1 ARG 189 HG2 0.02 -0.08 0.00 -0.04 1.67 1.57 2caiA1 ARG 189 HG3 0.08 0.17 0.10 -0.04 1.67 1.98 2caiA1 ARG 189 HD2 -0.05 -0.06 -0.07 -0.04 3.22 2.99 2caiA1 ARG 189 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 2caiA1 GLU 190 H -0.00 0.48 -0.09 -0.55 8.60 8.43 2caiA1 GLU 190 HA -0.02 -0.00 0.53 -0.75 4.29 4.05 2caiA1 GLU 190 HB2 0.01 0.12 0.21 -0.04 2.09 2.40 2caiA1 GLU 190 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2caiA1 GLU 190 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 2caiA1 GLU 190 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 2caiA1 ASN 191 H -0.04 0.86 0.01 -0.55 8.53 8.81 2caiA1 ASN 191 HA -0.03 -0.04 0.38 -0.75 4.76 4.32 2caiA1 ASN 191 HB2 -0.06 0.13 0.13 -0.04 2.88 3.05 2caiA1 ASN 191 HB3 -0.02 -0.12 -0.07 -0.04 2.79 2.53 2caiA1 ASN 191 HD21 0.02 -0.13 -0.03 -0.04 7.03 6.86 2caiA1 ASN 191 HD22 0.03 0.54 0.11 -0.04 7.74 8.38 2caiA1 LEU 192 H -0.22 0.66 -0.21 -0.55 8.37 8.06 2caiA1 LEU 192 HA -0.11 -0.02 0.39 -0.75 4.35 3.86 2caiA1 LEU 192 HB2 -0.47 -0.03 0.06 -0.04 1.64 1.15 2caiA1 LEU 192 HB3 -0.27 0.09 0.13 -0.04 1.64 1.55 2caiA1 LEU 192 HG -0.07 0.02 -0.28 -0.04 1.64 1.27 2caiA1 LEU 192 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.81 2caiA1 LEU 192 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2caiA1 LEU 193 H -0.08 0.58 -0.06 -0.55 8.37 8.26 2caiA1 LEU 193 HA -0.03 0.01 0.35 -0.75 4.35 3.92 2caiA1 LEU 193 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 2caiA1 LEU 193 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2caiA1 LEU 193 HG -0.04 0.13 0.02 -0.04 1.64 1.71 2caiA1 LEU 193 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2caiA1 LEU 193 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.65 2caiA1 ALA 194 H -0.04 0.57 -0.16 -0.55 8.40 8.22 2caiA1 ALA 194 HA -0.02 0.02 0.53 -0.75 4.34 4.12 2caiA1 ALA 194 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 2caiA1 SER 195 H -0.03 0.52 -0.26 -0.55 8.46 8.14 2caiA1 SER 195 HA -0.01 0.01 0.51 -0.75 4.49 4.24 2caiA1 SER 195 HB2 -0.03 0.07 0.13 -0.04 3.95 4.08 2caiA1 SER 195 HB3 -0.01 -0.11 0.10 -0.04 3.93 3.87 2caiA1 SER 196 H -0.02 0.28 -0.46 -0.55 8.46 7.72 2caiA1 SER 196 HA -0.01 0.24 1.03 -0.75 4.49 5.00 2caiA1 SER 196 HB2 -0.01 0.04 -0.06 -0.04 3.95 3.87 2caiA1 SER 196 HB3 -0.02 0.09 0.15 -0.04 3.93 4.10 2caiA1 PRO 197 HA -0.00 0.11 0.49 -0.51 4.44 4.53 2caiA1 PRO 197 HB2 -0.01 0.00 0.04 -0.04 2.28 2.28 2caiA1 PRO 197 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 2caiA1 PRO 197 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 2caiA1 PRO 197 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 2caiA1 PRO 197 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 2caiA1 PRO 197 HD3 -0.01 0.31 -0.30 -0.04 3.65 3.61 2caiA1 ARG 198 H -0.00 0.19 -0.21 -0.55 8.46 7.88 2caiA1 ARG 198 HA 0.01 0.07 0.37 -0.75 4.34 4.03 2caiA1 ARG 198 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.87 2caiA1 ARG 198 HB3 -0.02 0.11 -0.15 -0.04 1.80 1.70 2caiA1 ARG 198 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 2caiA1 ARG 198 HG3 -0.01 -0.08 0.03 -0.04 1.67 1.57 2caiA1 ARG 198 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 2caiA1 ARG 198 HD3 -0.04 0.23 0.01 -0.04 3.22 3.39 2caiA1 LEU 199 H 0.01 0.21 -0.25 -0.55 8.37 7.79 2caiA1 LEU 199 HA 0.09 0.03 0.41 -0.75 4.35 4.13 2caiA1 LEU 199 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 2caiA1 LEU 199 HB3 0.01 0.13 -0.01 -0.04 1.64 1.72 2caiA1 LEU 199 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 2caiA1 LEU 199 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2caiA1 LEU 199 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2caiA1 ALA 200 H 0.01 0.65 0.02 -0.55 8.40 8.53 2caiA1 ALA 200 HA 0.01 -0.01 0.47 -0.75 4.34 4.05 2caiA1 ALA 200 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 2caiA1 LYS 201 H 0.03 0.52 -0.28 -0.55 8.42 8.13 2caiA1 LYS 201 HA 0.01 0.01 0.35 -0.75 4.32 3.94 2caiA1 LYS 201 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 2caiA1 LYS 201 HB3 0.04 0.08 0.12 -0.04 1.79 1.99 2caiA1 LYS 201 HG2 0.03 0.06 -0.32 -0.04 1.46 1.18 2caiA1 LYS 201 HG3 0.00 -0.10 -0.11 -0.04 1.46 1.21 2caiA1 LYS 201 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 2caiA1 LYS 201 HD3 0.03 0.02 -0.09 -0.04 1.68 1.61 2caiA1 LYS 201 HE2 0.01 0.17 -0.16 -0.04 2.99 2.97 2caiA1 LYS 201 HE3 -0.02 -0.13 -0.20 -0.04 2.99 2.60 2caiA1 TYR 202 H 0.16 0.52 -0.06 -0.55 8.29 8.36 2caiA1 TYR 202 HA 0.00 0.06 0.48 -0.75 4.56 4.35 2caiA1 TYR 202 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 2caiA1 TYR 202 HB3 0.00 0.01 0.18 -0.04 2.98 3.12 2caiA1 TYR 202 HD2 0.01 0.02 -0.04 -0.04 7.15 7.11 2caiA1 TYR 202 HE2 0.04 -0.04 -0.10 -0.04 6.85 6.72 2caiA1 LEU 203 H 0.09 0.67 -0.13 -0.55 8.37 8.44 2caiA1 LEU 203 HA -0.21 0.01 0.28 -0.75 4.35 3.67 2caiA1 LEU 203 HB2 0.00 0.13 0.09 -0.04 1.64 1.82 2caiA1 LEU 203 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 2caiA1 LEU 203 HG 0.16 0.05 0.07 -0.04 1.64 1.88 2caiA1 LEU 203 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2caiA1 LEU 203 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2caiA1 SER 204 H -0.03 0.47 -0.27 -0.55 8.46 8.09 2caiA1 SER 204 HA -0.04 0.13 0.85 -0.75 4.49 4.67 2caiA1 SER 204 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.97 2caiA1 SER 204 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2caiA1 ASP 205 H -0.09 0.35 -0.46 -0.55 8.40 7.65 2caiA1 ASP 205 HA -0.07 0.08 0.30 -0.75 4.63 4.19 2caiA1 ASP 205 HB2 -0.07 -0.05 -0.33 -0.04 2.71 2.22 2caiA1 ASP 205 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 2caiA1 ARG 206 H -0.01 0.41 -0.12 -0.55 8.46 8.18 2caiA1 ARG 206 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2caiA1 ARG 206 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.86 2caiA1 ARG 206 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 2caiA1 ARG 206 HG2 -0.01 -0.07 -0.14 -0.04 1.67 1.41 2caiA1 ARG 206 HG3 -0.02 -0.08 0.10 -0.04 1.67 1.64 2caiA1 ARG 206 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 2caiA1 ARG 206 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2caiA1 ALA 207 H -0.02 0.05 0.14 -0.55 8.40 8.03 2caiA1 ALA 207 HA -0.02 0.01 0.27 -0.75 4.34 3.85 2caiA1 ALA 207 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 2caiA1 ALA 208 H -0.05 0.01 0.04 -0.55 8.40 7.86 2caiA1 ALA 208 HA -0.05 0.27 0.41 -0.75 4.34 4.22 2caiA1 ALA 208 HB3 -0.00 0.05 0.18 -0.04 1.41 1.60 2caiA1 THR 209 H -0.03 0.14 -0.23 -0.55 8.28 7.61 2caiA1 THR 209 HA -0.09 -0.09 -0.20 -0.75 4.39 3.25 2caiA1 THR 209 HB -0.36 0.06 0.02 -0.04 4.32 3.99 2caiA1 THR 209 HG23 -0.24 0.00 -0.03 -0.04 1.22 0.91 2caiA1 PRO 210 HA 0.51 -0.04 0.31 -0.51 4.44 4.71 2caiA1 PRO 210 HB2 0.09 0.06 0.08 -0.04 2.28 2.46 2caiA1 PRO 210 HB3 0.13 0.02 0.04 -0.04 2.02 2.17 2caiA1 PRO 210 HG2 0.09 0.06 0.03 -0.04 2.03 2.16 2caiA1 PRO 210 HG3 0.15 0.02 0.09 -0.04 2.03 2.25 2caiA1 PRO 210 HD2 0.10 0.22 0.20 -0.04 3.68 4.16 2caiA1 PRO 210 HD3 0.36 0.07 0.31 -0.04 3.65 4.34 2caiA1 PHE 211 H 0.09 0.27 0.05 -0.55 8.34 8.20 2caiA1 PHE 211 HA -0.00 0.08 0.08 -0.75 4.62 4.02 2caiA1 PHE 211 HB2 -0.00 -0.07 0.14 -0.04 3.15 3.17 2caiA1 PHE 211 HB3 -0.00 0.10 0.05 -0.04 3.06 3.16 2caiA1 PHE 211 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.23 2caiA1 PHE 211 HE2 -0.00 0.04 -0.03 -0.04 7.38 7.34 2caiA1 PHE 211 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28