============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 18 0.840 8.555 13.584 32.081 -99.200 -91.000 PHE 38 1.000 13.131 -5.314 48.683 -99.200 -91.000 HIS 50 0.900 -4.089 11.908 33.954 -99.200 -91.000 TYR 51 0.840 2.232 14.372 30.490 -99.200 -91.000 PHE 54 1.000 -1.574 6.186 26.664 -99.200 -91.000 TYR 55 0.840 4.496 6.515 23.047 -99.200 -91.000 TRP 63 1.040 7.175 -10.837 32.429 -99.200 -91.000 TRP6 63 1.020 7.902 -8.963 31.187 -99.200 -91.000 PHE 64 1.000 1.317 -7.809 40.252 -99.200 -91.000 TYR 67 0.840 8.331 -8.150 38.069 -99.200 -91.000 TYR 87 0.840 -3.431 2.798 36.972 -99.200 -91.000 TRP 100 1.040 3.530 -12.134 47.549 -99.200 -91.000 TRP6 100 1.020 3.950 -9.956 48.372 -99.200 -91.000 HIS 108 0.900 6.011 -11.378 56.947 -99.200 -91.000 TYR 127 0.840 -9.222 7.547 37.434 -99.200 -91.000 TYR 136 0.840 -8.818 -2.080 43.712 -99.200 -91.000 TYR 139 0.840 -10.505 -12.403 44.091 -99.200 -91.000 PHE 152 1.000 -17.040 6.986 40.825 -99.200 -91.000 TRP 182 1.040 -6.288 2.320 59.211 -99.200 -91.000 TRP6 182 1.020 -5.469 3.431 57.288 -99.200 -91.000 HIS 204 0.900 -5.071 19.267 53.284 -99.200 -91.000 PHE 218 1.000 -3.391 10.949 52.163 -99.200 -91.000 HIS 237 0.900 -3.294 18.130 59.819 -99.200 -91.000 TYR 249 0.840 11.049 22.404 45.904 -99.200 -91.000 HIS 253 0.900 12.260 23.330 40.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddoA1 LYS 10 HA 0.01 -0.06 0.22 -0.75 4.32 3.73 2ddoA1 LYS 10 HB2 0.01 -0.05 0.03 -0.04 1.87 1.81 2ddoA1 LYS 10 HB3 0.01 0.06 -0.15 -0.04 1.79 1.67 2ddoA1 LYS 10 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 2ddoA1 LYS 10 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 2ddoA1 LYS 10 HD2 0.01 0.07 0.05 -0.04 1.69 1.78 2ddoA1 LYS 10 HD3 0.01 -0.02 0.08 -0.04 1.68 1.71 2ddoA1 LYS 10 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2ddoA1 LYS 10 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2ddoA1 SER 11 H 0.02 0.12 0.13 -0.55 8.46 8.18 2ddoA1 SER 11 HA 0.02 0.18 0.97 -0.75 4.49 4.91 2ddoA1 SER 11 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 2ddoA1 SER 11 HB3 0.03 0.02 0.10 -0.04 3.93 4.04 2ddoA1 ARG 12 H 0.02 0.11 0.22 -0.55 8.46 8.26 2ddoA1 ARG 12 HA 0.02 0.20 0.84 -0.75 4.34 4.65 2ddoA1 ARG 12 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2ddoA1 ARG 12 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 2ddoA1 ARG 12 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 2ddoA1 ARG 12 HG3 0.01 0.02 -0.19 -0.04 1.67 1.47 2ddoA1 ARG 12 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2ddoA1 ARG 12 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2ddoA1 ALA 13 H 0.03 -0.02 0.08 -0.55 8.40 7.94 2ddoA1 ALA 13 HA 0.03 -0.01 0.48 -0.75 4.34 4.09 2ddoA1 ALA 13 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2ddoA1 LEU 14 H 0.08 0.01 0.14 -0.55 8.37 8.06 2ddoA1 LEU 14 HA 0.09 0.06 0.38 -0.75 4.35 4.14 2ddoA1 LEU 14 HB2 0.32 -0.03 0.02 -0.04 1.64 1.91 2ddoA1 LEU 14 HB3 0.20 0.03 0.07 -0.04 1.64 1.90 2ddoA1 LEU 14 HG 0.08 -0.03 0.11 -0.04 1.64 1.76 2ddoA1 LEU 14 HD13 0.13 -0.01 0.02 -0.04 0.93 1.03 2ddoA1 LEU 14 HD23 0.06 0.02 0.03 -0.04 0.89 0.95 2ddoA1 GLN 15 H 0.08 0.14 0.19 -0.55 8.47 8.34 2ddoA1 GLN 15 HA 0.24 0.32 0.92 -0.75 4.36 5.09 2ddoA1 GLN 15 HB2 0.05 -0.02 -0.01 -0.04 2.15 2.12 2ddoA1 GLN 15 HB3 0.07 -0.07 -0.03 -0.04 2.02 1.95 2ddoA1 GLN 15 HG2 0.07 0.15 -0.28 -0.04 2.40 2.30 2ddoA1 GLN 15 HG3 0.06 -0.02 -0.11 -0.04 2.39 2.27 2ddoA1 GLN 15 HE21 0.08 0.26 0.17 -0.04 6.97 7.43 2ddoA1 GLN 15 HE22 0.07 0.39 -0.21 -0.04 7.69 7.90 2ddoA1 ALA 16 H 0.13 0.34 0.12 -0.55 8.40 8.43 2ddoA1 ALA 16 HA -0.18 0.04 0.70 -0.75 4.34 4.15 2ddoA1 ALA 16 HB3 -0.54 0.04 -0.28 -0.04 1.41 0.59 2ddoA1 ASP 17 H -0.06 0.20 0.22 -0.55 8.40 8.21 2ddoA1 ASP 17 HA 0.02 0.39 0.56 -0.75 4.63 4.85 2ddoA1 ASP 17 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 2ddoA1 ASP 17 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2ddoA1 ILE 18 H -0.04 0.38 0.17 -0.55 8.25 8.22 2ddoA1 ILE 18 HA 0.05 0.44 1.03 -0.75 4.18 4.93 2ddoA1 ILE 18 HB -0.00 -0.02 -0.03 -0.04 1.89 1.80 2ddoA1 ILE 18 HG12 0.03 0.08 -0.23 -0.04 1.49 1.32 2ddoA1 ILE 18 HG13 0.00 -0.08 -0.33 -0.04 1.21 0.75 2ddoA1 ILE 18 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.66 2ddoA1 ILE 18 HD13 0.01 0.00 -0.19 -0.04 0.88 0.66 2ddoA1 VAL 19 H 0.10 0.42 0.29 -0.55 8.24 8.51 2ddoA1 VAL 19 HA 0.16 0.11 0.88 -0.75 4.13 4.52 2ddoA1 VAL 19 HB 0.26 -0.01 0.19 -0.04 2.12 2.53 2ddoA1 VAL 19 HG13 0.22 -0.01 -0.10 -0.04 0.97 1.04 2ddoA1 VAL 19 HG23 0.31 0.01 -0.18 -0.04 0.95 1.05 2ddoA1 ALA 20 H 0.09 0.52 0.18 -0.55 8.40 8.64 2ddoA1 ALA 20 HA 0.10 0.19 0.98 -0.75 4.34 4.85 2ddoA1 ALA 20 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.37 2ddoA1 VAL 21 H 0.13 1.05 0.37 -0.55 8.24 9.24 2ddoA1 VAL 21 HA 0.12 0.31 1.14 -0.75 4.13 4.94 2ddoA1 VAL 21 HB 0.16 -0.00 0.25 -0.04 2.12 2.49 2ddoA1 VAL 21 HG13 0.30 -0.01 -0.11 -0.04 0.97 1.12 2ddoA1 VAL 21 HG23 0.01 0.02 -0.12 -0.04 0.95 0.81 2ddoA1 GLN 22 H 0.14 0.49 0.19 -0.55 8.47 8.75 2ddoA1 GLN 22 HA 0.16 0.25 0.44 -0.75 4.36 4.46 2ddoA1 GLN 22 HB2 0.17 -0.26 0.25 -0.04 2.15 2.27 2ddoA1 GLN 22 HB3 0.15 0.02 -0.13 -0.04 2.02 2.02 2ddoA1 GLN 22 HG2 0.11 0.10 -0.27 -0.04 2.40 2.30 2ddoA1 GLN 22 HG3 0.11 -0.07 -0.07 -0.04 2.39 2.32 2ddoA1 GLN 22 HE21 0.08 0.10 -0.23 -0.04 6.97 6.88 2ddoA1 GLN 22 HE22 0.08 0.04 -0.27 -0.04 7.69 7.51 2ddoA1 SER 23 H 0.22 0.05 0.24 -0.55 8.46 8.43 2ddoA1 SER 23 HA 0.18 -0.01 0.60 -0.75 4.49 4.50 2ddoA1 SER 23 HB2 0.10 0.09 0.01 -0.04 3.95 4.10 2ddoA1 SER 23 HB3 0.40 0.07 0.10 -0.04 3.93 4.46 2ddoA1 GLN 24 H 0.11 0.55 0.34 -0.55 8.47 8.92 2ddoA1 GLN 24 HA 0.06 0.01 0.77 -0.75 4.36 4.45 2ddoA1 GLN 24 HB2 0.08 0.00 -0.09 -0.04 2.15 2.10 2ddoA1 GLN 24 HB3 0.09 0.04 0.13 -0.04 2.02 2.24 2ddoA1 GLN 24 HG2 0.05 0.10 -0.18 -0.04 2.40 2.34 2ddoA1 GLN 24 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.35 2ddoA1 GLN 24 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 2ddoA1 GLN 24 HE22 0.05 0.04 -0.18 -0.04 7.69 7.56 2ddoA1 VAL 25 H 0.04 0.23 0.06 -0.55 8.24 8.02 2ddoA1 VAL 25 HA 0.07 0.38 0.93 -0.75 4.13 4.77 2ddoA1 VAL 25 HB 0.07 0.23 -0.26 -0.04 2.12 2.12 2ddoA1 VAL 25 HG13 0.04 -0.07 -0.43 -0.04 0.97 0.46 2ddoA1 VAL 25 HG23 0.00 -0.04 -0.34 -0.04 0.95 0.53 2ddoA1 VAL 26 H 0.09 0.48 0.28 -0.55 8.24 8.54 2ddoA1 VAL 26 HA 0.06 0.02 0.46 -0.75 4.13 3.93 2ddoA1 VAL 26 HB 0.10 0.03 0.30 -0.04 2.12 2.51 2ddoA1 VAL 26 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.96 2ddoA1 VAL 26 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 2ddoA1 TYR 27 H 0.15 0.73 0.18 -0.55 8.29 8.81 2ddoA1 TYR 27 HA 0.00 0.19 0.95 -0.75 4.56 4.95 2ddoA1 TYR 27 HB2 -0.02 0.01 -0.03 -0.04 3.06 2.98 2ddoA1 TYR 27 HB3 -0.04 0.01 0.11 -0.04 2.98 3.02 2ddoA1 TYR 27 HD2 -0.09 -0.02 -0.07 -0.04 7.15 6.93 2ddoA1 TYR 27 HE2 -0.05 0.00 -0.04 -0.04 6.85 6.72 2ddoA1 GLY 28 H -0.51 0.23 0.08 -0.55 8.43 7.68 2ddoA1 GLY 28 HA2 -0.41 0.01 0.32 -0.51 4.01 3.42 2ddoA1 GLY 28 HA3 -0.12 0.12 0.95 -0.51 4.01 4.45 2ddoA1 SER 29 H -0.08 0.11 0.04 -0.55 8.46 7.98 2ddoA1 SER 29 HA -0.05 0.33 0.78 -0.75 4.49 4.79 2ddoA1 SER 29 HB2 -0.05 -0.19 0.20 -0.04 3.95 3.86 2ddoA1 SER 29 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.92 2ddoA1 VAL 30 H -0.02 0.30 -0.26 -0.55 8.24 7.71 2ddoA1 VAL 30 HA -0.00 0.18 0.91 -0.75 4.13 4.46 2ddoA1 VAL 30 HB -0.02 -0.10 0.05 -0.04 2.12 2.00 2ddoA1 VAL 30 HG13 -0.04 -0.02 -0.40 -0.04 0.97 0.48 2ddoA1 VAL 30 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2ddoA1 GLY 31 H 0.04 0.04 0.14 -0.55 8.43 8.10 2ddoA1 GLY 31 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 2ddoA1 GLY 31 HA3 0.07 0.25 0.33 -0.51 4.01 4.15 2ddoA1 ASN 32 H 0.07 0.72 0.21 -0.55 8.53 8.98 2ddoA1 ASN 32 HA 0.05 -0.02 0.36 -0.75 4.76 4.40 2ddoA1 ASN 32 HB2 0.06 0.10 0.03 -0.04 2.88 3.03 2ddoA1 ASN 32 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 2ddoA1 ASN 32 HD21 0.09 0.14 -0.10 -0.04 7.03 7.11 2ddoA1 ASN 32 HD22 0.08 0.08 -0.22 -0.04 7.74 7.64 2ddoA1 SER 33 H 0.03 0.24 -0.38 -0.55 8.46 7.81 2ddoA1 SER 33 HA 0.01 0.11 0.40 -0.75 4.49 4.26 2ddoA1 SER 33 HB2 0.00 0.11 0.09 -0.04 3.95 4.11 2ddoA1 SER 33 HB3 -0.02 0.20 0.08 -0.04 3.93 4.15 2ddoA1 ILE 34 H 0.02 0.24 -0.53 -0.55 8.25 7.42 2ddoA1 ILE 34 HA -0.00 0.25 0.72 -0.75 4.18 4.39 2ddoA1 ILE 34 HB -0.01 -0.06 -0.39 -0.04 1.89 1.39 2ddoA1 ILE 34 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.25 2ddoA1 ILE 34 HG13 0.01 -0.01 -0.30 -0.04 1.21 0.88 2ddoA1 ILE 34 HG23 0.02 0.02 -0.33 -0.04 0.93 0.61 2ddoA1 ILE 34 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 2ddoA1 ALA 35 H 0.03 0.35 -0.10 -0.55 8.40 8.13 2ddoA1 ALA 35 HA 0.03 0.08 0.27 -0.75 4.34 3.96 2ddoA1 ALA 35 HB3 0.05 -0.02 -0.09 -0.04 1.41 1.31 2ddoA1 VAL 36 H 0.02 0.44 -0.18 -0.55 8.24 7.96 2ddoA1 VAL 36 HA 0.00 0.02 0.27 -0.75 4.13 3.68 2ddoA1 VAL 36 HB 0.01 0.15 0.06 -0.04 2.12 2.30 2ddoA1 VAL 36 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 2ddoA1 VAL 36 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 2ddoA1 PRO 37 HA -0.01 0.05 0.40 -0.51 4.44 4.37 2ddoA1 PRO 37 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2ddoA1 PRO 37 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2ddoA1 PRO 37 HG2 -0.00 0.25 -0.03 -0.04 2.03 2.21 2ddoA1 PRO 37 HG3 -0.01 0.18 0.07 -0.04 2.03 2.24 2ddoA1 PRO 37 HD2 0.01 -0.21 -0.87 -0.04 3.68 2.56 2ddoA1 PRO 37 HD3 0.00 0.19 -0.06 -0.04 3.65 3.74 2ddoA1 ALA 38 H -0.00 0.34 -0.51 -0.55 8.40 7.68 2ddoA1 ALA 38 HA -0.01 0.03 0.36 -0.75 4.34 3.96 2ddoA1 ALA 38 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2ddoA1 ILE 39 H -0.01 0.54 -0.13 -0.55 8.25 8.10 2ddoA1 ILE 39 HA -0.02 0.04 0.35 -0.75 4.18 3.80 2ddoA1 ILE 39 HB -0.02 0.09 0.06 -0.04 1.89 1.98 2ddoA1 ILE 39 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.47 2ddoA1 ILE 39 HG13 0.00 0.28 0.04 -0.04 1.21 1.50 2ddoA1 ILE 39 HG23 -0.03 0.02 -0.31 -0.04 0.93 0.58 2ddoA1 ILE 39 HD13 0.01 -0.06 -0.19 -0.04 0.88 0.61 2ddoA1 LYS 40 H -0.02 0.43 -0.28 -0.55 8.42 8.00 2ddoA1 LYS 40 HA -0.03 0.15 0.51 -0.75 4.32 4.19 2ddoA1 LYS 40 HB2 -0.02 0.16 0.17 -0.04 1.87 2.14 2ddoA1 LYS 40 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2ddoA1 LYS 40 HG2 -0.03 0.22 -0.01 -0.04 1.46 1.60 2ddoA1 LYS 40 HG3 -0.02 -0.09 -0.04 -0.04 1.46 1.28 2ddoA1 LYS 40 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.63 2ddoA1 LYS 40 HD3 -0.05 0.16 0.06 -0.04 1.68 1.82 2ddoA1 LYS 40 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2ddoA1 LYS 40 HE3 -0.05 -0.02 0.04 -0.04 2.99 2.91 2ddoA1 GLN 41 H -0.02 0.46 -0.13 -0.55 8.47 8.24 2ddoA1 GLN 41 HA -0.02 -0.02 0.35 -0.75 4.36 3.92 2ddoA1 GLN 41 HB2 -0.02 0.22 0.11 -0.04 2.15 2.41 2ddoA1 GLN 41 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.89 2ddoA1 GLN 41 HG2 -0.02 -0.09 0.05 -0.04 2.40 2.30 2ddoA1 GLN 41 HG3 -0.02 0.15 0.08 -0.04 2.39 2.56 2ddoA1 GLN 41 HE21 -0.02 0.03 -0.17 -0.04 6.97 6.78 2ddoA1 GLN 41 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.45 2ddoA1 ASN 42 H -0.02 0.27 -0.70 -0.55 8.53 7.54 2ddoA1 ASN 42 HA -0.03 0.08 0.63 -0.75 4.76 4.69 2ddoA1 ASN 42 HB2 -0.02 0.12 0.03 -0.04 2.88 2.97 2ddoA1 ASN 42 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.79 2ddoA1 ASN 42 HD21 -0.03 -0.13 -0.10 -0.04 7.03 6.73 2ddoA1 ASN 42 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 2ddoA1 GLY 43 H -0.02 0.62 -0.35 -0.55 8.43 8.13 2ddoA1 GLY 43 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2ddoA1 GLY 43 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.82 2ddoA1 LEU 44 H -0.03 0.36 0.06 -0.55 8.37 8.22 2ddoA1 LEU 44 HA -0.03 0.14 0.86 -0.75 4.35 4.57 2ddoA1 LEU 44 HB2 -0.03 0.03 -0.08 -0.04 1.64 1.52 2ddoA1 LEU 44 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.49 2ddoA1 LEU 44 HG -0.02 0.21 -0.49 -0.04 1.64 1.29 2ddoA1 LEU 44 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2ddoA1 LEU 44 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.85 2ddoA1 ASN 45 H -0.06 0.09 0.19 -0.55 8.53 8.21 2ddoA1 ASN 45 HA -0.12 0.18 0.85 -0.75 4.76 4.92 2ddoA1 ASN 45 HB2 -0.12 -0.15 0.24 -0.04 2.88 2.81 2ddoA1 ASN 45 HB3 -0.25 0.11 0.21 -0.04 2.79 2.81 2ddoA1 ASN 45 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 2ddoA1 ASN 45 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 2ddoA1 VAL 46 H -0.24 0.28 0.19 -0.55 8.24 7.92 2ddoA1 VAL 46 HA -0.18 0.36 0.80 -0.75 4.13 4.36 2ddoA1 VAL 46 HB -0.05 0.07 -0.33 -0.04 2.12 1.77 2ddoA1 VAL 46 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.74 2ddoA1 VAL 46 HG23 0.01 -0.03 -0.38 -0.04 0.95 0.51 2ddoA1 PHE 47 H 0.02 0.45 0.28 -0.55 8.34 8.53 2ddoA1 PHE 47 HA -0.00 0.17 0.93 -0.75 4.62 4.97 2ddoA1 PHE 47 HB2 0.03 -0.00 0.13 -0.04 3.15 3.27 2ddoA1 PHE 47 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.99 2ddoA1 PHE 47 HD2 0.02 0.00 -0.03 -0.04 7.28 7.23 2ddoA1 PHE 47 HE2 0.02 0.11 -0.10 -0.04 7.38 7.36 2ddoA1 PHE 47 HZ 0.02 -0.01 -0.43 -0.04 7.32 6.86 2ddoA1 ALA 48 H 0.11 0.21 0.09 -0.55 8.40 8.26 2ddoA1 ALA 48 HA 0.07 0.26 1.00 -0.75 4.34 4.91 2ddoA1 ALA 48 HB3 0.04 -0.01 0.03 -0.04 1.41 1.42 2ddoA1 VAL 49 H 0.05 0.63 0.25 -0.55 8.24 8.62 2ddoA1 VAL 49 HA -0.07 0.21 0.87 -0.75 4.13 4.39 2ddoA1 VAL 49 HB -0.05 -0.06 0.11 -0.04 2.12 2.07 2ddoA1 VAL 49 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 2ddoA1 VAL 49 HG23 -0.18 0.02 -0.23 -0.04 0.95 0.51 2ddoA1 PRO 50 HA 0.16 0.41 0.71 -0.51 4.44 5.21 2ddoA1 PRO 50 HB2 0.16 -0.02 -0.12 -0.04 2.28 2.26 2ddoA1 PRO 50 HB3 0.10 0.02 0.01 -0.04 2.02 2.11 2ddoA1 PRO 50 HG2 0.25 -0.03 0.05 -0.04 2.03 2.26 2ddoA1 PRO 50 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 2ddoA1 PRO 50 HD2 -0.15 0.10 0.23 -0.04 3.68 3.82 2ddoA1 PRO 50 HD3 -0.04 0.26 -0.00 -0.04 3.65 3.83 2ddoA1 THR 51 H 0.17 0.27 0.06 -0.55 8.28 8.23 2ddoA1 THR 51 HA 0.06 0.16 0.71 -0.75 4.39 4.58 2ddoA1 THR 51 HB -0.16 -0.29 0.11 -0.04 4.32 3.94 2ddoA1 THR 51 HG23 0.12 0.06 -0.12 -0.04 1.22 1.24 2ddoA1 VAL 52 H 0.15 0.13 0.13 -0.55 8.24 8.10 2ddoA1 VAL 52 HA 0.09 0.18 0.86 -0.75 4.13 4.50 2ddoA1 VAL 52 HB 0.14 0.09 -0.15 -0.04 2.12 2.17 2ddoA1 VAL 52 HG13 0.11 -0.03 -0.32 -0.04 0.97 0.69 2ddoA1 VAL 52 HG23 0.25 -0.03 -0.05 -0.04 0.95 1.08 2ddoA1 LEU 53 H 0.11 0.62 0.17 -0.55 8.37 8.72 2ddoA1 LEU 53 HA 0.11 0.35 1.09 -0.75 4.35 5.15 2ddoA1 LEU 53 HB2 0.15 -0.03 -0.11 -0.04 1.64 1.62 2ddoA1 LEU 53 HB3 0.14 -0.06 0.19 -0.04 1.64 1.87 2ddoA1 LEU 53 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 2ddoA1 LEU 53 HD13 0.09 0.04 -0.10 -0.04 0.93 0.93 2ddoA1 LEU 53 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 2ddoA1 LEU 54 H 0.10 0.27 0.09 -0.55 8.37 8.29 2ddoA1 LEU 54 HA 0.15 0.26 0.82 -0.75 4.35 4.82 2ddoA1 LEU 54 HB2 0.07 -0.03 -0.06 -0.04 1.64 1.58 2ddoA1 LEU 54 HB3 0.13 0.04 0.12 -0.04 1.64 1.89 2ddoA1 LEU 54 HG 0.09 -0.10 -0.17 -0.04 1.64 1.42 2ddoA1 LEU 54 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 2ddoA1 LEU 54 HD23 0.16 -0.01 -0.40 -0.04 0.89 0.59 2ddoA1 SER 55 H 0.19 0.29 0.41 -0.55 8.46 8.80 2ddoA1 SER 55 HA 0.13 0.06 0.66 -0.75 4.49 4.59 2ddoA1 SER 55 HB2 0.18 0.06 0.06 -0.04 3.95 4.21 2ddoA1 SER 55 HB3 0.29 0.05 0.19 -0.04 3.93 4.41 2ddoA1 ASN 56 H 0.15 0.13 0.20 -0.55 8.53 8.46 2ddoA1 ASN 56 HA 0.12 0.35 0.63 -0.75 4.76 5.11 2ddoA1 ASN 56 HB2 -0.09 -0.06 0.16 -0.04 2.88 2.84 2ddoA1 ASN 56 HB3 0.07 0.09 0.02 -0.04 2.79 2.93 2ddoA1 ASN 56 HD21 0.10 0.70 0.22 -0.04 7.03 8.01 2ddoA1 ASN 56 HD22 0.19 0.18 -0.15 -0.04 7.74 7.92 2ddoA1 THR 57 H 0.27 0.15 0.14 -0.55 8.28 8.29 2ddoA1 THR 57 HA 0.02 0.12 0.52 -0.75 4.39 4.30 2ddoA1 THR 57 HB 0.25 0.01 0.05 -0.04 4.32 4.59 2ddoA1 THR 57 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2ddoA1 PRO 58 HA -0.45 0.15 0.30 -0.51 4.44 3.93 2ddoA1 PRO 58 HB2 -0.51 0.02 0.02 -0.04 2.28 1.76 2ddoA1 PRO 58 HB3 -0.84 0.09 0.10 -0.04 2.02 1.33 2ddoA1 PRO 58 HG2 -0.42 0.03 0.05 -0.04 2.03 1.66 2ddoA1 PRO 58 HG3 -0.80 0.06 0.04 -0.04 2.03 1.29 2ddoA1 PRO 58 HD2 -0.20 0.07 0.16 -0.04 3.68 3.67 2ddoA1 PRO 58 HD3 -0.18 0.11 0.25 -0.04 3.65 3.79 2ddoA1 HIS 59 H 0.12 -0.08 -0.85 -0.55 8.41 7.05 2ddoA1 HIS 59 HA -0.14 0.14 0.45 -0.75 4.63 4.33 2ddoA1 HIS 59 HB2 -0.27 -0.04 -0.01 -0.04 3.26 2.90 2ddoA1 HIS 59 HB3 -0.23 0.04 0.13 -0.04 3.20 3.10 2ddoA1 HIS 59 HD2 -0.16 0.05 -0.01 -0.04 6.97 6.81 2ddoA1 HIS 59 HE1 -0.29 -0.06 -0.02 -0.04 7.75 7.34 2ddoA1 TYR 60 H 0.19 0.20 -0.53 -0.55 8.29 7.60 2ddoA1 TYR 60 HA 0.05 0.15 0.81 -0.75 4.56 4.80 2ddoA1 TYR 60 HB2 0.08 0.23 0.03 -0.04 3.06 3.36 2ddoA1 TYR 60 HB3 0.05 -0.18 0.13 -0.04 2.98 2.95 2ddoA1 TYR 60 HD2 0.06 0.21 0.07 -0.04 7.15 7.45 2ddoA1 TYR 60 HE2 0.09 -0.08 0.02 -0.04 6.85 6.84 2ddoA1 ASP 61 H 0.20 0.08 0.14 -0.55 8.40 8.28 2ddoA1 ASP 61 HA 0.07 0.09 0.38 -0.75 4.63 4.43 2ddoA1 ASP 61 HB2 0.08 -0.07 0.14 -0.04 2.71 2.82 2ddoA1 ASP 61 HB3 0.05 0.02 0.02 -0.04 2.70 2.74 2ddoA1 THR 62 H 0.11 0.03 -0.07 -0.55 8.28 7.81 2ddoA1 THR 62 HA -0.13 0.27 0.94 -0.75 4.39 4.72 2ddoA1 THR 62 HB -0.11 -0.01 0.01 -0.04 4.32 4.16 2ddoA1 THR 62 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 2ddoA1 PHE 63 H -0.90 0.32 0.14 -0.55 8.34 7.34 2ddoA1 PHE 63 HA -0.22 -0.04 0.42 -0.75 4.62 4.03 2ddoA1 PHE 63 HB2 -0.06 -0.02 -0.01 -0.04 3.15 3.01 2ddoA1 PHE 63 HB3 -0.06 0.21 -0.31 -0.04 3.06 2.86 2ddoA1 PHE 63 HD2 -0.08 0.05 -0.34 -0.04 7.28 6.88 2ddoA1 PHE 63 HE2 -0.05 0.04 -0.04 -0.04 7.38 7.29 2ddoA1 PHE 63 HZ -0.05 -0.00 -0.00 -0.04 7.32 7.23 2ddoA1 TYR 64 H 0.17 0.03 0.29 -0.55 8.29 8.23 2ddoA1 TYR 64 HA -0.07 0.27 0.98 -0.75 4.56 4.99 2ddoA1 TYR 64 HB2 0.02 -0.00 0.01 -0.04 3.06 3.04 2ddoA1 TYR 64 HB3 -0.02 0.03 0.13 -0.04 2.98 3.07 2ddoA1 TYR 64 HD2 -0.05 -0.01 -0.01 -0.04 7.15 7.05 2ddoA1 TYR 64 HE2 -0.06 0.04 -0.08 -0.04 6.85 6.70 2ddoA1 GLY 65 H 0.14 0.16 0.22 -0.55 8.43 8.41 2ddoA1 GLY 65 HA2 0.11 0.03 0.37 -0.51 4.01 4.02 2ddoA1 GLY 65 HA3 0.14 0.37 1.01 -0.51 4.01 5.02 2ddoA1 GLY 66 H 0.09 0.27 0.09 -0.55 8.43 8.34 2ddoA1 GLY 66 HA2 0.10 0.10 0.35 -0.51 4.01 4.05 2ddoA1 GLY 66 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 2ddoA1 ALA 67 H 0.00 0.14 0.14 -0.55 8.40 8.13 2ddoA1 ALA 67 HA 0.01 0.10 0.74 -0.75 4.34 4.43 2ddoA1 ALA 67 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 2ddoA1 ILE 68 H -0.00 0.79 0.28 -0.55 8.25 8.76 2ddoA1 ILE 68 HA -0.04 0.10 0.55 -0.75 4.18 4.04 2ddoA1 ILE 68 HB 0.17 -0.00 0.10 -0.04 1.89 2.12 2ddoA1 ILE 68 HG12 0.17 -0.15 -0.70 -0.04 1.49 0.76 2ddoA1 ILE 68 HG13 0.35 0.24 -0.31 -0.04 1.21 1.44 2ddoA1 ILE 68 HG23 0.41 0.01 -0.08 -0.04 0.93 1.23 2ddoA1 ILE 68 HD13 0.29 0.00 -0.17 -0.04 0.88 0.96 2ddoA1 PRO 69 HA -0.29 0.04 0.43 -0.51 4.44 4.11 2ddoA1 PRO 69 HB2 -1.17 -0.15 0.09 -0.04 2.28 1.01 2ddoA1 PRO 69 HB3 -0.56 0.05 0.11 -0.04 2.02 1.58 2ddoA1 PRO 69 HG2 -1.88 0.08 0.10 -0.04 2.03 0.29 2ddoA1 PRO 69 HG3 -0.66 0.10 0.11 -0.04 2.03 1.54 2ddoA1 PRO 69 HD2 -0.99 0.08 0.22 -0.04 3.68 2.95 2ddoA1 PRO 69 HD3 -0.52 0.32 0.29 -0.04 3.65 3.71 2ddoA1 ASP 70 H -0.15 0.17 0.16 -0.55 8.40 8.04 2ddoA1 ASP 70 HA -0.02 0.09 0.37 -0.75 4.63 4.31 2ddoA1 ASP 70 HB2 -0.07 0.00 0.14 -0.04 2.71 2.74 2ddoA1 ASP 70 HB3 -0.03 0.09 -0.01 -0.04 2.70 2.70 2ddoA1 GLU 71 H -0.06 0.08 -0.19 -0.55 8.60 7.88 2ddoA1 GLU 71 HA 0.03 0.12 0.42 -0.75 4.29 4.11 2ddoA1 GLU 71 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 2ddoA1 GLU 71 HB3 0.13 -0.03 0.02 -0.04 1.99 2.07 2ddoA1 GLU 71 HG2 0.14 0.02 -0.23 -0.04 2.34 2.23 2ddoA1 GLU 71 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2ddoA1 TRP 72 H 0.08 0.10 -0.29 -0.55 7.97 7.31 2ddoA1 TRP 72 HA -0.35 0.10 0.44 -0.75 4.62 4.06 2ddoA1 TRP 72 HB2 -0.17 0.08 0.10 -0.04 3.23 3.20 2ddoA1 TRP 72 HB3 -0.52 0.05 -0.02 -0.04 3.23 2.70 2ddoA1 TRP 72 HD1 -0.09 -0.11 -0.16 -0.04 7.22 6.82 2ddoA1 TRP 72 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 2ddoA1 TRP 72 HE3 0.14 0.02 0.01 -0.04 7.59 7.71 2ddoA1 TRP 72 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 2ddoA1 TRP 72 HZ3 0.08 0.02 0.00 -0.04 7.13 7.19 2ddoA1 TRP 72 HH2 0.04 0.02 0.01 -0.04 7.19 7.21 2ddoA1 PHE 73 H 0.09 0.56 -0.10 -0.55 8.34 8.34 2ddoA1 PHE 73 HA -0.16 0.07 0.30 -0.75 4.62 4.08 2ddoA1 PHE 73 HB2 -0.05 0.08 -0.00 -0.04 3.15 3.13 2ddoA1 PHE 73 HB3 -0.09 -0.00 0.05 -0.04 3.06 2.97 2ddoA1 PHE 73 HD2 -0.00 0.11 -0.08 -0.04 7.28 7.26 2ddoA1 PHE 73 HE2 -0.03 0.07 -0.12 -0.04 7.38 7.26 2ddoA1 PHE 73 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 2ddoA1 SER 74 H 0.04 0.60 -0.19 -0.55 8.46 8.35 2ddoA1 SER 74 HA -0.14 0.01 0.38 -0.75 4.49 3.99 2ddoA1 SER 74 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2ddoA1 SER 74 HB3 -0.02 0.05 0.15 -0.04 3.93 4.07 2ddoA1 GLY 75 H -0.14 0.45 -0.33 -0.55 8.43 7.86 2ddoA1 GLY 75 HA2 -0.07 -0.02 0.41 -0.51 4.01 3.82 2ddoA1 GLY 75 HA3 -0.11 0.09 0.32 -0.51 4.01 3.80 2ddoA1 TYR 76 H -0.37 0.67 -0.00 -0.55 8.29 8.04 2ddoA1 TYR 76 HA -0.15 0.00 0.35 -0.75 4.56 4.00 2ddoA1 TYR 76 HB2 -0.32 0.10 0.09 -0.04 3.06 2.89 2ddoA1 TYR 76 HB3 -0.20 -0.02 -0.01 -0.04 2.98 2.71 2ddoA1 TYR 76 HD2 -0.04 -0.01 -0.02 -0.04 7.15 7.04 2ddoA1 TYR 76 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 2ddoA1 LEU 77 H -0.42 0.38 -0.38 -0.55 8.37 7.41 2ddoA1 LEU 77 HA -0.74 0.05 0.45 -0.75 4.35 3.36 2ddoA1 LEU 77 HB2 -0.78 0.15 0.13 -0.04 1.64 1.10 2ddoA1 LEU 77 HB3 -2.14 -0.00 -0.07 -0.04 1.64 -0.61 2ddoA1 LEU 77 HG -2.64 0.00 -0.03 -0.04 1.64 -1.07 2ddoA1 LEU 77 HD13 -0.85 0.03 -0.10 -0.04 0.93 -0.04 2ddoA1 LEU 77 HD23 -0.74 0.00 -0.07 -0.04 0.89 0.04 2ddoA1 ARG 78 H -0.17 0.50 0.04 -0.55 8.46 8.27 2ddoA1 ARG 78 HA 0.18 0.03 0.42 -0.75 4.34 4.21 2ddoA1 ARG 78 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 2ddoA1 ARG 78 HB3 -0.02 0.05 0.16 -0.04 1.80 1.95 2ddoA1 ARG 78 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2ddoA1 ARG 78 HG3 0.07 -0.03 0.06 -0.04 1.67 1.72 2ddoA1 ARG 78 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 2ddoA1 ARG 78 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 2ddoA1 ALA 79 H -0.04 0.87 -0.21 -0.55 8.40 8.47 2ddoA1 ALA 79 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 2ddoA1 ALA 79 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2ddoA1 LEU 80 H -0.05 0.46 -0.22 -0.55 8.37 8.01 2ddoA1 LEU 80 HA -0.15 -0.00 0.29 -0.75 4.35 3.74 2ddoA1 LEU 80 HB2 0.19 0.20 0.09 -0.04 1.64 2.09 2ddoA1 LEU 80 HB3 0.08 -0.06 -0.03 -0.04 1.64 1.58 2ddoA1 LEU 80 HG -0.15 0.26 0.10 -0.04 1.64 1.80 2ddoA1 LEU 80 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2ddoA1 LEU 80 HD23 -0.54 -0.02 -0.05 -0.04 0.89 0.24 2ddoA1 GLN 81 H 0.14 0.32 -0.58 -0.55 8.47 7.81 2ddoA1 GLN 81 HA 0.10 0.04 0.65 -0.75 4.36 4.39 2ddoA1 GLN 81 HB2 0.15 0.15 0.19 -0.04 2.15 2.60 2ddoA1 GLN 81 HB3 0.09 -0.02 -0.00 -0.04 2.02 2.05 2ddoA1 GLN 81 HG2 0.09 -0.00 -0.03 -0.04 2.40 2.41 2ddoA1 GLN 81 HG3 0.46 0.06 -0.04 -0.04 2.39 2.84 2ddoA1 GLN 81 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.78 2ddoA1 GLN 81 HE22 -0.08 0.02 -0.07 -0.04 7.69 7.52 2ddoA1 GLU 82 H 0.05 0.64 0.17 -0.55 8.60 8.91 2ddoA1 GLU 82 HA 0.02 0.04 0.41 -0.75 4.29 4.01 2ddoA1 GLU 82 HB2 0.01 0.02 0.07 -0.04 2.09 2.14 2ddoA1 GLU 82 HB3 0.01 -0.05 0.08 -0.04 1.99 2.00 2ddoA1 GLU 82 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2ddoA1 GLU 82 HG3 0.04 0.46 0.10 -0.04 2.34 2.89 2ddoA1 ARG 83 H -0.00 0.38 -0.50 -0.55 8.46 7.79 2ddoA1 ARG 83 HA -0.01 0.05 0.53 -0.75 4.34 4.15 2ddoA1 ARG 83 HB2 -0.06 0.33 0.03 -0.04 1.90 2.16 2ddoA1 ARG 83 HB3 -0.07 -0.03 -0.14 -0.04 1.80 1.52 2ddoA1 ARG 83 HG2 -0.09 -0.05 -0.05 -0.04 1.67 1.44 2ddoA1 ARG 83 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.60 2ddoA1 ARG 83 HD2 -0.05 0.03 -0.07 -0.04 3.22 3.10 2ddoA1 ARG 83 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.03 2ddoA1 ASP 84 H 0.02 0.33 -0.44 -0.55 8.40 7.76 2ddoA1 ASP 84 HA 0.04 0.02 0.38 -0.75 4.63 4.32 2ddoA1 ASP 84 HB2 0.02 0.05 -0.10 -0.04 2.71 2.64 2ddoA1 ASP 84 HB3 0.02 0.16 -0.05 -0.04 2.70 2.79 2ddoA1 ALA 85 H 0.03 0.48 0.06 -0.55 8.40 8.42 2ddoA1 ALA 85 HA 0.10 0.32 0.85 -0.75 4.34 4.86 2ddoA1 ALA 85 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 2ddoA1 LEU 86 H 0.10 0.14 -0.14 -0.55 8.37 7.93 2ddoA1 LEU 86 HA 0.16 0.20 0.85 -0.75 4.35 4.80 2ddoA1 LEU 86 HB2 0.12 0.05 0.03 -0.04 1.64 1.79 2ddoA1 LEU 86 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 2ddoA1 LEU 86 HG 0.12 0.10 -0.20 -0.04 1.64 1.61 2ddoA1 LEU 86 HD13 0.12 -0.00 -0.15 -0.04 0.93 0.86 2ddoA1 LEU 86 HD23 0.22 0.02 -0.16 -0.04 0.89 0.93 2ddoA1 ARG 87 H 0.11 0.18 -0.33 -0.55 8.46 7.87 2ddoA1 ARG 87 HA 0.10 0.12 0.39 -0.75 4.34 4.19 2ddoA1 ARG 87 HB2 0.07 0.00 -0.02 -0.04 1.90 1.91 2ddoA1 ARG 87 HB3 0.05 0.03 0.01 -0.04 1.80 1.84 2ddoA1 ARG 87 HG2 0.06 0.01 -0.04 -0.04 1.67 1.66 2ddoA1 ARG 87 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 2ddoA1 ARG 87 HD2 0.02 0.02 0.04 -0.04 3.22 3.27 2ddoA1 ARG 87 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 2ddoA1 GLN 88 H 0.11 0.02 -0.35 -0.55 8.47 7.70 2ddoA1 GLN 88 HA 0.07 0.25 0.77 -0.75 4.36 4.69 2ddoA1 GLN 88 HB2 0.05 -0.04 -0.21 -0.04 2.15 1.91 2ddoA1 GLN 88 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2ddoA1 GLN 88 HG2 0.06 -0.09 -0.47 -0.04 2.40 1.85 2ddoA1 GLN 88 HG3 0.06 -0.06 -0.12 -0.04 2.39 2.23 2ddoA1 GLN 88 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2ddoA1 GLN 88 HE22 0.03 0.05 -0.16 -0.04 7.69 7.57 2ddoA1 LEU 89 H 0.13 0.22 -0.38 -0.55 8.37 7.79 2ddoA1 LEU 89 HA 0.04 0.11 0.45 -0.75 4.35 4.20 2ddoA1 LEU 89 HB2 -0.02 -0.10 0.12 -0.04 1.64 1.60 2ddoA1 LEU 89 HB3 -0.27 0.08 0.09 -0.04 1.64 1.50 2ddoA1 LEU 89 HG -0.12 -0.03 -0.29 -0.04 1.64 1.16 2ddoA1 LEU 89 HD13 0.07 0.02 -0.15 -0.04 0.93 0.82 2ddoA1 LEU 89 HD23 -0.36 -0.02 -0.10 -0.04 0.89 0.37 2ddoA1 ARG 90 H 0.03 0.61 0.49 -0.55 8.46 9.03 2ddoA1 ARG 90 HA 0.05 0.18 0.97 -0.75 4.34 4.79 2ddoA1 ARG 90 HB2 0.03 0.02 0.17 -0.04 1.90 2.07 2ddoA1 ARG 90 HB3 0.04 -0.06 0.15 -0.04 1.80 1.89 2ddoA1 ARG 90 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.58 2ddoA1 ARG 90 HG3 0.04 0.27 -0.34 -0.04 1.67 1.61 2ddoA1 ARG 90 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2ddoA1 ARG 90 HD3 0.02 -0.06 0.07 -0.04 3.22 3.21 2ddoA1 ALA 91 H 0.03 0.28 0.36 -0.55 8.40 8.52 2ddoA1 ALA 91 HA 0.05 0.12 0.63 -0.75 4.34 4.38 2ddoA1 ALA 91 HB3 0.06 0.02 -0.00 -0.04 1.41 1.45 2ddoA1 VAL 92 H 0.07 0.55 0.31 -0.55 8.24 8.62 2ddoA1 VAL 92 HA 0.13 0.12 1.09 -0.75 4.13 4.71 2ddoA1 VAL 92 HB 0.11 -0.04 0.10 -0.04 2.12 2.25 2ddoA1 VAL 92 HG13 0.28 -0.00 -0.14 -0.04 0.97 1.07 2ddoA1 VAL 92 HG23 0.09 -0.00 -0.18 -0.04 0.95 0.81 2ddoA1 THR 93 H 0.12 0.50 0.37 -0.55 8.28 8.72 2ddoA1 THR 93 HA 0.11 0.48 1.18 -0.75 4.39 5.41 2ddoA1 THR 93 HB 0.11 -0.02 -0.03 -0.04 4.32 4.34 2ddoA1 THR 93 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 2ddoA1 THR 94 H 0.12 0.56 0.45 -0.55 8.28 8.85 2ddoA1 THR 94 HA 0.15 0.33 1.15 -0.75 4.39 5.26 2ddoA1 THR 94 HB 0.17 0.02 0.10 -0.04 4.32 4.57 2ddoA1 THR 94 HG23 0.16 0.04 -0.17 -0.04 1.22 1.21 2ddoA1 GLY 95 H 0.15 0.63 0.23 -0.55 8.43 8.89 2ddoA1 GLY 95 HA2 0.15 0.21 0.93 -0.51 4.01 4.79 2ddoA1 GLY 95 HA3 0.16 -0.14 0.40 -0.51 4.01 3.92 2ddoA1 TYR 96 H 0.27 -0.00 0.22 -0.55 8.29 8.22 2ddoA1 TYR 96 HA 0.14 0.10 0.50 -0.75 4.56 4.54 2ddoA1 TYR 96 HB2 0.10 -0.03 0.22 -0.04 3.06 3.30 2ddoA1 TYR 96 HB3 0.08 -0.26 0.26 -0.04 2.98 3.03 2ddoA1 TYR 96 HD2 0.11 -0.11 -0.04 -0.04 7.15 7.07 2ddoA1 TYR 96 HE2 0.10 0.00 -0.05 -0.04 6.85 6.86 2ddoA1 MET 97 H -0.18 0.16 0.30 -0.55 8.47 8.20 2ddoA1 MET 97 HA -0.12 0.13 0.76 -0.75 4.52 4.53 2ddoA1 MET 97 HB2 -0.22 -0.01 -0.00 -0.04 2.15 1.88 2ddoA1 MET 97 HB3 -0.23 -0.12 0.10 -0.04 2.03 1.74 2ddoA1 MET 97 HG2 0.10 0.18 0.08 -0.04 2.63 2.95 2ddoA1 MET 97 HG3 -0.18 -0.03 -0.01 -0.04 2.56 2.30 2ddoA1 MET 97 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.85 2ddoA1 GLY 98 H -0.26 0.08 0.17 -0.55 8.43 7.87 2ddoA1 GLY 98 HA2 -0.22 0.20 0.80 -0.51 4.01 4.29 2ddoA1 GLY 98 HA3 -0.15 0.09 0.28 -0.51 4.01 3.72 2ddoA1 THR 99 H -0.26 0.12 0.24 -0.55 8.28 7.84 2ddoA1 THR 99 HA -0.14 0.28 0.90 -0.75 4.39 4.68 2ddoA1 THR 99 HB -0.13 -0.04 0.19 -0.04 4.32 4.30 2ddoA1 THR 99 HG23 -0.12 0.05 -0.19 -0.04 1.22 0.92 2ddoA1 ALA 100 H -0.12 0.24 0.14 -0.55 8.40 8.12 2ddoA1 ALA 100 HA -0.19 0.15 0.47 -0.75 4.34 4.02 2ddoA1 ALA 100 HB3 -0.08 0.05 -0.02 -0.04 1.41 1.31 2ddoA1 SER 101 H -0.13 0.07 -0.08 -0.55 8.46 7.77 2ddoA1 SER 101 HA -0.14 0.17 0.40 -0.75 4.49 4.17 2ddoA1 SER 101 HB2 -0.09 0.09 0.04 -0.04 3.95 3.95 2ddoA1 SER 101 HB3 -0.09 0.07 0.10 -0.04 3.93 3.96 2ddoA1 GLN 102 H -0.23 0.01 -0.48 -0.55 8.47 7.23 2ddoA1 GLN 102 HA -0.31 0.13 0.44 -0.75 4.36 3.87 2ddoA1 GLN 102 HB2 -0.38 -0.18 0.20 -0.04 2.15 1.74 2ddoA1 GLN 102 HB3 -0.55 0.07 0.04 -0.04 2.02 1.54 2ddoA1 GLN 102 HG2 -2.57 0.09 0.05 -0.04 2.40 -0.06 2ddoA1 GLN 102 HG3 -0.73 0.03 0.04 -0.04 2.39 1.68 2ddoA1 GLN 102 HE21 -0.20 0.12 0.27 -0.04 6.97 7.12 2ddoA1 GLN 102 HE22 -0.31 0.24 0.10 -0.04 7.69 7.68 2ddoA1 ILE 103 H -0.22 0.23 -0.15 -0.55 8.25 7.56 2ddoA1 ILE 103 HA -0.06 0.09 0.40 -0.75 4.18 3.85 2ddoA1 ILE 103 HB -0.21 0.06 0.12 -0.04 1.89 1.82 2ddoA1 ILE 103 HG12 -0.24 0.01 0.00 -0.04 1.49 1.21 2ddoA1 ILE 103 HG13 -0.30 0.07 0.10 -0.04 1.21 1.04 2ddoA1 ILE 103 HG23 -0.13 0.02 -0.19 -0.04 0.93 0.60 2ddoA1 ILE 103 HD13 -0.93 0.00 -0.05 -0.04 0.88 -0.13 2ddoA1 LYS 104 H -0.20 0.54 -0.11 -0.55 8.42 8.10 2ddoA1 LYS 104 HA -0.52 0.09 0.45 -0.75 4.32 3.58 2ddoA1 LYS 104 HB2 -0.55 0.00 0.10 -0.04 1.87 1.38 2ddoA1 LYS 104 HB3 -0.25 0.00 0.16 -0.04 1.79 1.67 2ddoA1 LYS 104 HG2 -0.25 0.02 -0.22 -0.04 1.46 0.97 2ddoA1 LYS 104 HG3 -0.78 0.04 0.02 -0.04 1.46 0.70 2ddoA1 LYS 104 HD2 -0.28 -0.01 -0.02 -0.04 1.69 1.35 2ddoA1 LYS 104 HD3 -0.17 -0.06 -0.00 -0.04 1.68 1.40 2ddoA1 LYS 104 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2ddoA1 LYS 104 HE3 -0.09 0.00 -0.05 -0.04 2.99 2.82 2ddoA1 ILE 105 H -0.05 0.40 -0.26 -0.55 8.25 7.79 2ddoA1 ILE 105 HA 0.03 0.04 0.38 -0.75 4.18 3.87 2ddoA1 ILE 105 HB 0.23 0.06 0.16 -0.04 1.89 2.30 2ddoA1 ILE 105 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 2ddoA1 ILE 105 HG13 -0.02 0.33 0.18 -0.04 1.21 1.65 2ddoA1 ILE 105 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 2ddoA1 ILE 105 HD13 0.06 -0.05 -0.01 -0.04 0.88 0.84 2ddoA1 LEU 106 H 0.19 0.62 -0.10 -0.55 8.37 8.53 2ddoA1 LEU 106 HA 0.18 0.02 0.40 -0.75 4.35 4.19 2ddoA1 LEU 106 HB2 0.38 -0.04 0.08 -0.04 1.64 2.02 2ddoA1 LEU 106 HB3 0.16 0.04 0.18 -0.04 1.64 1.98 2ddoA1 LEU 106 HG 0.20 0.05 -0.28 -0.04 1.64 1.57 2ddoA1 LEU 106 HD13 0.26 -0.01 -0.02 -0.04 0.93 1.13 2ddoA1 LEU 106 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.97 2ddoA1 ALA 107 H 0.08 0.51 -0.35 -0.55 8.40 8.10 2ddoA1 ALA 107 HA 0.14 0.04 0.35 -0.75 4.34 4.11 2ddoA1 ALA 107 HB3 0.12 0.04 0.02 -0.04 1.41 1.55 2ddoA1 GLU 108 H 0.08 0.48 -0.05 -0.55 8.60 8.57 2ddoA1 GLU 108 HA 0.08 0.05 0.41 -0.75 4.29 4.07 2ddoA1 GLU 108 HB2 0.09 0.06 0.11 -0.04 2.09 2.31 2ddoA1 GLU 108 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 2ddoA1 GLU 108 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 2ddoA1 GLU 108 HG3 -0.00 0.34 0.13 -0.04 2.34 2.77 2ddoA1 TRP 109 H 0.28 0.50 -0.26 -0.55 7.97 7.95 2ddoA1 TRP 109 HA 0.00 -0.00 0.36 -0.75 4.62 4.23 2ddoA1 TRP 109 HB2 -0.02 0.01 0.09 -0.04 3.23 3.27 2ddoA1 TRP 109 HB3 -0.00 0.16 0.12 -0.04 3.23 3.47 2ddoA1 TRP 109 HD1 -0.02 -0.03 -0.09 -0.04 7.22 7.05 2ddoA1 TRP 109 HE1 -0.03 0.12 -0.19 -0.04 10.20 10.06 2ddoA1 TRP 109 HE3 -0.00 0.08 -0.09 -0.04 7.59 7.54 2ddoA1 TRP 109 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.32 2ddoA1 TRP 109 HZ3 0.00 -0.01 -0.08 -0.04 7.13 7.00 2ddoA1 TRP 109 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.07 2ddoA1 LEU 110 H 0.24 0.52 -0.19 -0.55 8.37 8.39 2ddoA1 LEU 110 HA -0.24 -0.01 0.40 -0.75 4.35 3.74 2ddoA1 LEU 110 HB2 0.10 0.11 0.13 -0.04 1.64 1.94 2ddoA1 LEU 110 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 2ddoA1 LEU 110 HG 0.36 0.28 0.07 -0.04 1.64 2.30 2ddoA1 LEU 110 HD13 0.16 -0.03 -0.12 -0.04 0.93 0.90 2ddoA1 LEU 110 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.86 2ddoA1 THR 111 H 0.04 0.62 -0.11 -0.55 8.28 8.29 2ddoA1 THR 111 HA -0.00 0.05 0.37 -0.75 4.39 4.05 2ddoA1 THR 111 HB 0.04 0.06 0.11 -0.04 4.32 4.49 2ddoA1 THR 111 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 2ddoA1 ALA 112 H -0.06 0.37 -0.55 -0.55 8.40 7.61 2ddoA1 ALA 112 HA -0.04 0.03 0.50 -0.75 4.34 4.08 2ddoA1 ALA 112 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2ddoA1 LEU 113 H -0.31 0.45 0.01 -0.55 8.37 7.97 2ddoA1 LEU 113 HA -0.13 -0.01 0.36 -0.75 4.35 3.82 2ddoA1 LEU 113 HB2 -0.40 0.12 0.10 -0.04 1.64 1.42 2ddoA1 LEU 113 HB3 -0.35 -0.00 -0.05 -0.04 1.64 1.19 2ddoA1 LEU 113 HG -1.19 0.11 0.00 -0.04 1.64 0.52 2ddoA1 LEU 113 HD13 -1.34 -0.02 -0.09 -0.04 0.93 -0.57 2ddoA1 LEU 113 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.36 2ddoA1 ARG 114 H -0.08 0.43 -0.40 -0.55 8.46 7.85 2ddoA1 ARG 114 HA -0.00 0.15 0.20 -0.75 4.34 3.93 2ddoA1 ARG 114 HB2 -0.02 0.16 0.04 -0.04 1.90 2.04 2ddoA1 ARG 114 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 2ddoA1 ARG 114 HG2 -0.03 0.06 -0.02 -0.04 1.67 1.64 2ddoA1 ARG 114 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2ddoA1 ARG 114 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 2ddoA1 ARG 114 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 2ddoA1 LYS 115 H -0.03 0.38 -0.39 -0.55 8.42 7.83 2ddoA1 LYS 115 HA -0.02 0.02 0.37 -0.75 4.32 3.93 2ddoA1 LYS 115 HB2 -0.02 0.09 0.07 -0.04 1.87 1.96 2ddoA1 LYS 115 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 2ddoA1 LYS 115 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 2ddoA1 LYS 115 HG3 -0.02 0.19 0.17 -0.04 1.46 1.75 2ddoA1 LYS 115 HD2 -0.02 -0.00 0.08 -0.04 1.69 1.71 2ddoA1 LYS 115 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.58 2ddoA1 LYS 115 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 2ddoA1 LYS 115 HE3 -0.00 -0.10 -0.00 -0.04 2.99 2.84 2ddoA1 ASP 116 H -0.00 0.31 -0.33 -0.55 8.40 7.84 2ddoA1 ASP 116 HA -0.10 0.15 0.88 -0.75 4.63 4.80 2ddoA1 ASP 116 HB2 -0.23 -0.01 0.13 -0.04 2.71 2.56 2ddoA1 ASP 116 HB3 -0.08 -0.05 0.00 -0.04 2.70 2.54 2ddoA1 HIS 117 H 0.03 0.27 -0.28 -0.55 8.41 7.89 2ddoA1 HIS 117 HA -0.03 0.11 0.67 -0.75 4.63 4.63 2ddoA1 HIS 117 HB2 -0.08 0.08 0.00 -0.04 3.26 3.22 2ddoA1 HIS 117 HB3 -0.04 -0.10 0.10 -0.04 3.20 3.12 2ddoA1 HIS 117 HD2 -0.01 0.15 0.04 -0.04 6.97 7.10 2ddoA1 HIS 117 HE1 -0.05 -0.13 -0.06 -0.04 7.75 7.46 2ddoA1 PRO 118 HA 0.01 0.11 0.52 -0.51 4.44 4.58 2ddoA1 PRO 118 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2ddoA1 PRO 118 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 2ddoA1 PRO 118 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.98 2ddoA1 PRO 118 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 2ddoA1 PRO 118 HD2 -0.04 0.14 -0.11 -0.04 3.68 3.63 2ddoA1 PRO 118 HD3 -0.03 0.19 -0.15 -0.04 3.65 3.62 2ddoA1 ASP 119 H 0.03 0.09 -0.26 -0.55 8.40 7.71 2ddoA1 ASP 119 HA 0.03 0.15 0.60 -0.75 4.63 4.65 2ddoA1 ASP 119 HB2 0.04 0.02 0.02 -0.04 2.71 2.74 2ddoA1 ASP 119 HB3 0.03 0.00 0.12 -0.04 2.70 2.81 2ddoA1 LEU 120 H 0.05 0.38 -0.55 -0.55 8.37 7.71 2ddoA1 LEU 120 HA 0.04 -0.01 0.17 -0.75 4.35 3.80 2ddoA1 LEU 120 HB2 0.03 0.61 0.13 -0.04 1.64 2.38 2ddoA1 LEU 120 HB3 0.00 -0.10 -0.15 -0.04 1.64 1.35 2ddoA1 LEU 120 HG -0.08 0.05 -0.13 -0.04 1.64 1.43 2ddoA1 LEU 120 HD13 -0.15 -0.03 -0.19 -0.04 0.93 0.52 2ddoA1 LEU 120 HD23 -0.02 -0.03 -0.37 -0.04 0.89 0.43 2ddoA1 LEU 121 H 0.05 0.29 0.09 -0.55 8.37 8.25 2ddoA1 LEU 121 HA 0.08 0.20 0.95 -0.75 4.35 4.82 2ddoA1 LEU 121 HB2 0.10 0.09 0.12 -0.04 1.64 1.92 2ddoA1 LEU 121 HB3 0.08 0.21 0.38 -0.04 1.64 2.27 2ddoA1 LEU 121 HG 0.14 -0.15 -0.03 -0.04 1.64 1.56 2ddoA1 LEU 121 HD13 0.27 0.00 -0.19 -0.04 0.93 0.98 2ddoA1 LEU 121 HD23 0.14 -0.00 -0.02 -0.04 0.89 0.97 2ddoA1 ILE 122 H 0.03 0.35 0.11 -0.55 8.25 8.19 2ddoA1 ILE 122 HA 0.06 0.11 0.84 -0.75 4.18 4.43 2ddoA1 ILE 122 HB 0.01 0.10 0.10 -0.04 1.89 2.05 2ddoA1 ILE 122 HG12 0.03 -0.06 -0.11 -0.04 1.49 1.31 2ddoA1 ILE 122 HG13 0.01 0.08 -0.18 -0.04 1.21 1.09 2ddoA1 ILE 122 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.69 2ddoA1 ILE 122 HD13 0.02 0.04 -0.12 -0.04 0.88 0.78 2ddoA1 MET 123 H 0.08 0.71 0.39 -0.55 8.47 9.09 2ddoA1 MET 123 HA -0.06 0.31 1.12 -0.75 4.52 5.13 2ddoA1 MET 123 HB2 0.18 0.05 -0.14 -0.04 2.15 2.20 2ddoA1 MET 123 HB3 0.13 -0.07 0.11 -0.04 2.03 2.15 2ddoA1 MET 123 HG2 0.14 -0.07 -0.26 -0.04 2.63 2.40 2ddoA1 MET 123 HG3 0.15 0.04 -0.14 -0.04 2.56 2.56 2ddoA1 MET 123 HE3 0.14 -0.02 -0.10 -0.04 2.10 2.08 2ddoA1 VAL 124 H -0.07 0.52 0.36 -0.55 8.24 8.50 2ddoA1 VAL 124 HA 0.08 0.13 1.23 -0.75 4.13 4.81 2ddoA1 VAL 124 HB 0.11 -0.06 -0.04 -0.04 2.12 2.09 2ddoA1 VAL 124 HG13 0.06 0.04 -0.18 -0.04 0.97 0.85 2ddoA1 VAL 124 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 2ddoA1 ASP 125 H 0.09 0.63 0.24 -0.55 8.40 8.81 2ddoA1 ASP 125 HA 0.02 0.16 0.88 -0.75 4.63 4.94 2ddoA1 ASP 125 HB2 0.12 0.05 0.07 -0.04 2.71 2.90 2ddoA1 ASP 125 HB3 0.11 -0.13 0.33 -0.04 2.70 2.96 2ddoA1 PRO 126 HA -1.00 0.08 0.24 -0.51 4.44 3.25 2ddoA1 PRO 126 HB2 -0.23 -0.09 0.15 -0.04 2.28 2.06 2ddoA1 PRO 126 HB3 -0.50 0.08 0.03 -0.04 2.02 1.58 2ddoA1 PRO 126 HG2 -0.17 0.08 -0.05 -0.04 2.03 1.85 2ddoA1 PRO 126 HG3 -0.27 0.09 -0.10 -0.04 2.03 1.71 2ddoA1 PRO 126 HD2 -0.08 0.07 -0.21 -0.04 3.68 3.42 2ddoA1 PRO 126 HD3 -0.09 0.43 -0.07 -0.04 3.65 3.89 2ddoA1 VAL 127 H -0.01 0.66 0.33 -0.55 8.24 8.67 2ddoA1 VAL 127 HA 0.05 -0.02 0.40 -0.75 4.13 3.80 2ddoA1 VAL 127 HB 0.22 -0.04 0.17 -0.04 2.12 2.43 2ddoA1 VAL 127 HG13 0.43 -0.01 -0.11 -0.04 0.97 1.23 2ddoA1 VAL 127 HG23 0.18 0.08 -0.02 -0.04 0.95 1.15 2ddoA1 ILE 128 H -0.07 0.10 0.33 -0.55 8.25 8.06 2ddoA1 ILE 128 HA -0.01 0.16 0.87 -0.75 4.18 4.44 2ddoA1 ILE 128 HB -0.06 -0.02 0.08 -0.04 1.89 1.84 2ddoA1 ILE 128 HG12 0.13 -0.02 -0.27 -0.04 1.49 1.28 2ddoA1 ILE 128 HG13 -0.13 -0.02 -0.74 -0.04 1.21 0.28 2ddoA1 ILE 128 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 2ddoA1 ILE 128 HD13 -0.07 0.02 -0.09 -0.04 0.88 0.70 2ddoA1 GLY 129 H -0.09 0.17 0.23 -0.55 8.43 8.20 2ddoA1 GLY 129 HA2 -1.19 0.09 0.49 -0.51 4.01 2.90 2ddoA1 GLY 129 HA3 -0.08 0.15 0.15 -0.51 4.01 3.72 2ddoA1 ASP 130 H -0.25 0.56 0.23 -0.55 8.40 8.40 2ddoA1 ASP 130 HA 0.03 0.12 0.82 -0.75 4.63 4.84 2ddoA1 ASP 130 HB2 0.30 0.08 -0.09 -0.04 2.71 2.96 2ddoA1 ASP 130 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.67 2ddoA1 ILE 131 H -0.04 0.20 0.19 -0.55 8.25 8.05 2ddoA1 ILE 131 HA -0.33 0.13 0.52 -0.75 4.18 3.74 2ddoA1 ILE 131 HB -0.02 0.04 0.12 -0.04 1.89 1.99 2ddoA1 ILE 131 HG12 0.16 0.04 0.03 -0.04 1.49 1.68 2ddoA1 ILE 131 HG13 0.09 -0.18 0.12 -0.04 1.21 1.19 2ddoA1 ILE 131 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.92 2ddoA1 ILE 131 HD13 0.06 0.03 0.02 -0.04 0.88 0.95 2ddoA1 ASP 132 H -0.07 0.01 -0.18 -0.55 8.40 7.61 2ddoA1 ASP 132 HA -0.06 0.28 0.80 -0.75 4.63 4.89 2ddoA1 ASP 132 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 2ddoA1 ASP 132 HB3 -0.02 0.09 0.17 -0.04 2.70 2.89 2ddoA1 SER 133 H -0.19 -0.02 -0.49 -0.55 8.46 7.21 2ddoA1 SER 133 HA -0.03 0.21 0.63 -0.75 4.49 4.54 2ddoA1 SER 133 HB2 0.15 -0.15 -0.03 -0.04 3.95 3.87 2ddoA1 SER 133 HB3 0.13 0.07 -0.01 -0.04 3.93 4.07 2ddoA1 GLY 134 H -0.45 0.43 0.21 -0.55 8.43 8.07 2ddoA1 GLY 134 HA2 -1.03 0.00 0.33 -0.51 4.01 2.80 2ddoA1 GLY 134 HA3 -0.20 0.16 0.53 -0.51 4.01 3.98 2ddoA1 ILE 135 H 0.10 0.13 0.13 -0.55 8.25 8.07 2ddoA1 ILE 135 HA 0.04 0.07 0.43 -0.75 4.18 3.97 2ddoA1 ILE 135 HB 0.08 0.03 0.19 -0.04 1.89 2.14 2ddoA1 ILE 135 HG12 0.20 -0.05 -0.07 -0.04 1.49 1.53 2ddoA1 ILE 135 HG13 0.28 -0.05 0.08 -0.04 1.21 1.47 2ddoA1 ILE 135 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2ddoA1 ILE 135 HD13 0.05 0.02 0.02 -0.04 0.88 0.93 2ddoA1 TYR 136 H -0.35 0.42 0.41 -0.55 8.29 8.22 2ddoA1 TYR 136 HA 0.02 0.27 0.94 -0.75 4.56 5.04 2ddoA1 TYR 136 HB2 -0.01 -0.02 0.15 -0.04 3.06 3.14 2ddoA1 TYR 136 HB3 -0.01 0.07 -0.12 -0.04 2.98 2.88 2ddoA1 TYR 136 HD2 0.06 0.04 -0.29 -0.04 7.15 6.92 2ddoA1 TYR 136 HE2 0.11 -0.06 -0.23 -0.04 6.85 6.64 2ddoA1 VAL 137 H 0.06 0.15 -0.03 -0.55 8.24 7.87 2ddoA1 VAL 137 HA 0.23 0.21 0.90 -0.75 4.13 4.72 2ddoA1 VAL 137 HB 0.02 -0.10 0.17 -0.04 2.12 2.17 2ddoA1 VAL 137 HG13 0.31 0.05 -0.24 -0.04 0.97 1.05 2ddoA1 VAL 137 HG23 0.04 0.09 -0.05 -0.04 0.95 0.99 2ddoA1 LYS 138 H -0.01 0.15 0.12 -0.55 8.42 8.14 2ddoA1 LYS 138 HA 0.01 0.15 0.46 -0.75 4.32 4.19 2ddoA1 LYS 138 HB2 -0.05 0.20 0.22 -0.04 1.87 2.19 2ddoA1 LYS 138 HB3 -0.07 -0.18 0.13 -0.04 1.79 1.64 2ddoA1 LYS 138 HG2 -0.06 -0.09 0.17 -0.04 1.46 1.43 2ddoA1 LYS 138 HG3 -0.03 -0.15 0.05 -0.04 1.46 1.29 2ddoA1 LYS 138 HD2 -0.00 0.08 0.12 -0.04 1.69 1.84 2ddoA1 LYS 138 HD3 -0.02 0.08 0.13 -0.04 1.68 1.83 2ddoA1 LYS 138 HE2 -0.04 -0.06 0.08 -0.04 2.99 2.94 2ddoA1 LYS 138 HE3 -0.02 -0.03 0.07 -0.04 2.99 2.97 2ddoA1 PRO 139 HA 0.02 0.09 0.39 -0.51 4.44 4.43 2ddoA1 PRO 139 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2ddoA1 PRO 139 HB3 0.01 0.06 0.12 -0.04 2.02 2.18 2ddoA1 PRO 139 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 2ddoA1 PRO 139 HG3 0.03 0.13 0.14 -0.04 2.03 2.28 2ddoA1 PRO 139 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 2ddoA1 PRO 139 HD3 0.03 0.27 0.29 -0.04 3.65 4.19 2ddoA1 ASP 140 H -0.02 0.02 -0.43 -0.55 8.40 7.43 2ddoA1 ASP 140 HA -0.01 0.19 0.62 -0.75 4.63 4.68 2ddoA1 ASP 140 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.69 2ddoA1 ASP 140 HB3 -0.02 0.09 0.07 -0.04 2.70 2.80 2ddoA1 LEU 141 H -0.03 0.71 -0.12 -0.55 8.37 8.39 2ddoA1 LEU 141 HA -0.15 -0.09 0.33 -0.75 4.35 3.68 2ddoA1 LEU 141 HB2 0.04 0.16 0.01 -0.04 1.64 1.80 2ddoA1 LEU 141 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.43 2ddoA1 LEU 141 HG -0.08 0.08 0.04 -0.04 1.64 1.65 2ddoA1 LEU 141 HD13 -0.11 0.02 -0.06 -0.04 0.93 0.74 2ddoA1 LEU 141 HD23 -0.21 -0.06 -0.43 -0.04 0.89 0.15 2ddoA1 PRO 142 HA 0.19 0.04 0.37 -0.51 4.44 4.53 2ddoA1 PRO 142 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 2ddoA1 PRO 142 HB3 0.01 0.08 0.01 -0.04 2.02 2.07 2ddoA1 PRO 142 HG2 0.03 0.08 0.01 -0.04 2.03 2.11 2ddoA1 PRO 142 HG3 0.05 -0.04 -0.02 -0.04 2.03 1.98 2ddoA1 PRO 142 HD2 0.02 0.43 -0.26 -0.04 3.68 3.83 2ddoA1 PRO 142 HD3 0.04 0.11 -0.02 -0.04 3.65 3.74 2ddoA1 GLU 143 H 0.02 0.21 -0.24 -0.55 8.60 8.05 2ddoA1 GLU 143 HA 0.02 0.16 0.45 -0.75 4.29 4.16 2ddoA1 GLU 143 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2ddoA1 GLU 143 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2ddoA1 GLU 143 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.27 2ddoA1 GLU 143 HG3 0.03 -0.03 -0.28 -0.04 2.34 2.02 2ddoA1 ALA 144 H 0.01 0.35 -0.10 -0.55 8.40 8.11 2ddoA1 ALA 144 HA 0.22 0.06 0.42 -0.75 4.34 4.28 2ddoA1 ALA 144 HB3 -0.07 0.00 0.13 -0.04 1.41 1.43 2ddoA1 TYR 145 H 0.06 0.56 -0.24 -0.55 8.29 8.12 2ddoA1 TYR 145 HA 0.04 -0.08 0.44 -0.75 4.56 4.20 2ddoA1 TYR 145 HB2 -0.01 0.16 0.15 -0.04 3.06 3.32 2ddoA1 TYR 145 HB3 -0.01 0.04 -0.06 -0.04 2.98 2.91 2ddoA1 TYR 145 HD2 -0.00 -0.00 -0.22 -0.04 7.15 6.88 2ddoA1 TYR 145 HE2 -0.01 0.05 -0.18 -0.04 6.85 6.67 2ddoA1 ARG 146 H 0.12 0.47 0.00 -0.55 8.46 8.51 2ddoA1 ARG 146 HA 0.02 0.02 0.35 -0.75 4.34 3.97 2ddoA1 ARG 146 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 2ddoA1 ARG 146 HB3 -0.02 0.04 0.06 -0.04 1.80 1.85 2ddoA1 ARG 146 HG2 -0.01 -0.06 0.13 -0.04 1.67 1.69 2ddoA1 ARG 146 HG3 0.03 0.11 0.17 -0.04 1.67 1.93 2ddoA1 ARG 146 HD2 -0.03 -0.04 0.05 -0.04 3.22 3.16 2ddoA1 ARG 146 HD3 -0.04 0.16 0.23 -0.04 3.22 3.52 2ddoA1 GLN 147 H -0.01 0.30 -0.45 -0.55 8.47 7.77 2ddoA1 GLN 147 HA -0.17 0.15 0.68 -0.75 4.36 4.27 2ddoA1 GLN 147 HB2 -0.17 0.00 0.14 -0.04 2.15 2.08 2ddoA1 GLN 147 HB3 -0.84 -0.05 -0.06 -0.04 2.02 1.03 2ddoA1 GLN 147 HG2 -0.09 0.03 -0.02 -0.04 2.40 2.28 2ddoA1 GLN 147 HG3 -0.13 -0.11 -0.03 -0.04 2.39 2.08 2ddoA1 GLN 147 HE21 -0.09 -0.00 -0.01 -0.04 6.97 6.83 2ddoA1 GLN 147 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.51 2ddoA1 TYR 148 H 0.07 0.50 0.10 -0.55 8.29 8.40 2ddoA1 TYR 148 HA 0.01 0.26 1.02 -0.75 4.56 5.10 2ddoA1 TYR 148 HB2 -0.00 -0.05 0.08 -0.04 3.06 3.05 2ddoA1 TYR 148 HB3 0.02 -0.02 -0.00 -0.04 2.98 2.94 2ddoA1 TYR 148 HD2 -0.01 0.09 0.06 -0.04 7.15 7.25 2ddoA1 TYR 148 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 2ddoA1 LEU 149 H 0.17 0.18 0.22 -0.55 8.37 8.40 2ddoA1 LEU 149 HA 0.13 0.07 0.44 -0.75 4.35 4.23 2ddoA1 LEU 149 HB2 0.16 -0.06 0.13 -0.04 1.64 1.83 2ddoA1 LEU 149 HB3 0.28 0.01 -0.05 -0.04 1.64 1.85 2ddoA1 LEU 149 HG 0.15 0.03 -0.05 -0.04 1.64 1.73 2ddoA1 LEU 149 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2ddoA1 LEU 149 HD23 0.25 -0.03 -0.07 -0.04 0.89 1.00 2ddoA1 LEU 150 H 0.10 0.65 -0.05 -0.55 8.37 8.51 2ddoA1 LEU 150 HA 0.01 -0.06 0.32 -0.75 4.35 3.87 2ddoA1 LEU 150 HB2 0.03 0.10 -0.01 -0.04 1.64 1.72 2ddoA1 LEU 150 HB3 -0.01 0.13 -0.11 -0.04 1.64 1.61 2ddoA1 LEU 150 HG -0.02 -0.16 -0.11 -0.04 1.64 1.31 2ddoA1 LEU 150 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.81 2ddoA1 LEU 150 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2ddoA1 PRO 151 HA -0.02 0.03 0.34 -0.51 4.44 4.28 2ddoA1 PRO 151 HB2 0.01 0.07 -0.03 -0.04 2.28 2.28 2ddoA1 PRO 151 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.97 2ddoA1 PRO 151 HG2 -0.06 0.28 -0.01 -0.04 2.03 2.21 2ddoA1 PRO 151 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 2ddoA1 PRO 151 HD2 0.02 0.03 -0.84 -0.04 3.68 2.86 2ddoA1 PRO 151 HD3 -0.01 0.13 -0.18 -0.04 3.65 3.55 2ddoA1 LEU 152 H 0.03 0.21 -0.51 -0.55 8.37 7.55 2ddoA1 LEU 152 HA 0.01 0.11 0.64 -0.75 4.35 4.36 2ddoA1 LEU 152 HB2 0.05 0.01 0.03 -0.04 1.64 1.69 2ddoA1 LEU 152 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.53 2ddoA1 LEU 152 HG 0.06 0.16 -0.01 -0.04 1.64 1.82 2ddoA1 LEU 152 HD13 0.09 -0.05 -0.01 -0.04 0.93 0.92 2ddoA1 LEU 152 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2ddoA1 ALA 153 H 0.00 0.35 -0.02 -0.55 8.40 8.18 2ddoA1 ALA 153 HA -0.04 -0.08 0.34 -0.75 4.34 3.81 2ddoA1 ALA 153 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 2ddoA1 GLN 154 H -0.10 0.52 0.47 -0.55 8.47 8.81 2ddoA1 GLN 154 HA -0.10 0.44 0.84 -0.75 4.36 4.79 2ddoA1 GLN 154 HB2 -0.00 0.01 0.29 -0.04 2.15 2.41 2ddoA1 GLN 154 HB3 0.00 -0.09 0.17 -0.04 2.02 2.06 2ddoA1 GLN 154 HG2 0.05 -0.23 0.24 -0.04 2.40 2.43 2ddoA1 GLN 154 HG3 0.03 0.23 0.27 -0.04 2.39 2.88 2ddoA1 GLN 154 HE21 0.08 0.04 0.03 -0.04 6.97 7.08 2ddoA1 GLN 154 HE22 0.06 0.09 0.12 -0.04 7.69 7.92 2ddoA1 GLY 155 H -0.40 0.34 0.37 -0.55 8.43 8.19 2ddoA1 GLY 155 HA2 -1.49 0.37 0.80 -0.51 4.01 3.18 2ddoA1 GLY 155 HA3 -2.86 -0.05 0.33 -0.51 4.01 0.91 2ddoA1 ILE 156 H -0.66 0.38 0.31 -0.55 8.25 7.73 2ddoA1 ILE 156 HA -0.19 0.24 1.02 -0.75 4.18 4.49 2ddoA1 ILE 156 HB -0.12 -0.08 0.08 -0.04 1.89 1.73 2ddoA1 ILE 156 HG12 -0.22 0.13 0.10 -0.04 1.49 1.46 2ddoA1 ILE 156 HG13 -0.10 -0.10 -0.08 -0.04 1.21 0.90 2ddoA1 ILE 156 HG23 -0.16 -0.00 -0.18 -0.04 0.93 0.55 2ddoA1 ILE 156 HD13 -0.10 0.01 -0.08 -0.04 0.88 0.67 2ddoA1 THR 157 H -0.00 0.37 0.22 -0.55 8.28 8.31 2ddoA1 THR 157 HA 0.14 0.37 1.06 -0.75 4.39 5.22 2ddoA1 THR 157 HB 0.24 -0.02 0.11 -0.04 4.32 4.61 2ddoA1 THR 157 HG23 0.39 -0.01 -0.23 -0.04 1.22 1.32 2ddoA1 PRO 158 HA -0.02 0.03 0.69 -0.51 4.44 4.63 2ddoA1 PRO 158 HB2 -0.06 -0.05 -0.17 -0.04 2.28 1.96 2ddoA1 PRO 158 HB3 -0.09 0.04 -0.04 -0.04 2.02 1.89 2ddoA1 PRO 158 HG2 -0.02 -0.02 -0.15 -0.04 2.03 1.80 2ddoA1 PRO 158 HG3 -0.05 0.10 -0.13 -0.04 2.03 1.92 2ddoA1 PRO 158 HD2 0.02 0.24 -0.16 -0.04 3.68 3.73 2ddoA1 PRO 158 HD3 -0.04 0.03 -0.26 -0.04 3.65 3.33 2ddoA1 ASN 159 H 0.00 0.03 0.20 -0.55 8.53 8.21 2ddoA1 ASN 159 HA 0.00 0.17 0.84 -0.75 4.76 5.03 2ddoA1 ASN 159 HB2 0.03 0.05 0.22 -0.04 2.88 3.13 2ddoA1 ASN 159 HB3 0.02 0.08 0.10 -0.04 2.79 2.95 2ddoA1 ASN 159 HD21 0.11 0.53 0.35 -0.04 7.03 7.97 2ddoA1 ASN 159 HD22 0.07 0.02 0.14 -0.04 7.74 7.93 2ddoA1 ILE 160 H 0.02 0.56 0.32 -0.55 8.25 8.61 2ddoA1 ILE 160 HA 0.01 0.14 0.33 -0.75 4.18 3.90 2ddoA1 ILE 160 HB 0.05 -0.13 0.18 -0.04 1.89 1.95 2ddoA1 ILE 160 HG12 0.01 0.15 0.12 -0.04 1.49 1.74 2ddoA1 ILE 160 HG13 0.02 0.03 0.04 -0.04 1.21 1.26 2ddoA1 ILE 160 HG23 0.04 0.03 -0.25 -0.04 0.93 0.71 2ddoA1 ILE 160 HD13 0.01 0.09 -0.01 -0.04 0.88 0.92 2ddoA1 PHE 161 H 0.18 0.05 -0.17 -0.55 8.34 7.85 2ddoA1 PHE 161 HA -0.02 0.13 0.45 -0.75 4.62 4.42 2ddoA1 PHE 161 HB2 -0.02 -0.00 -0.07 -0.04 3.15 3.02 2ddoA1 PHE 161 HB3 -0.03 -0.04 -0.15 -0.04 3.06 2.79 2ddoA1 PHE 161 HD2 -0.05 -0.00 -0.30 -0.04 7.28 6.88 2ddoA1 PHE 161 HE2 -0.06 0.05 -0.25 -0.04 7.38 7.08 2ddoA1 PHE 161 HZ -0.03 0.01 -0.06 -0.04 7.32 7.20 2ddoA1 GLU 162 H 0.08 0.07 -0.15 -0.55 8.60 8.05 2ddoA1 GLU 162 HA -0.21 0.03 0.40 -0.75 4.29 3.76 2ddoA1 GLU 162 HB2 -0.03 -0.11 0.21 -0.04 2.09 2.11 2ddoA1 GLU 162 HB3 -0.10 0.17 0.17 -0.04 1.99 2.19 2ddoA1 GLU 162 HG2 -0.01 -0.20 0.21 -0.04 2.34 2.31 2ddoA1 GLU 162 HG3 0.11 0.01 0.15 -0.04 2.34 2.56 2ddoA1 LEU 163 H -0.07 0.35 -0.62 -0.55 8.37 7.49 2ddoA1 LEU 163 HA -0.09 0.13 0.51 -0.75 4.35 4.15 2ddoA1 LEU 163 HB2 -0.04 0.01 -0.13 -0.04 1.64 1.44 2ddoA1 LEU 163 HB3 -0.04 0.15 0.03 -0.04 1.64 1.74 2ddoA1 LEU 163 HG -0.04 -0.02 -0.15 -0.04 1.64 1.39 2ddoA1 LEU 163 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2ddoA1 LEU 163 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 2ddoA1 GLU 164 H -0.17 0.28 -0.11 -0.55 8.60 8.06 2ddoA1 GLU 164 HA -0.10 0.19 0.57 -0.75 4.29 4.20 2ddoA1 GLU 164 HB2 -0.30 0.07 0.15 -0.04 2.09 1.97 2ddoA1 GLU 164 HB3 -0.12 -0.02 0.02 -0.04 1.99 1.83 2ddoA1 GLU 164 HG2 -0.04 0.02 0.20 -0.04 2.34 2.48 2ddoA1 GLU 164 HG3 -0.04 0.31 0.17 -0.04 2.34 2.73 2ddoA1 ILE 165 H -0.35 0.34 -0.21 -0.55 8.25 7.47 2ddoA1 ILE 165 HA -0.20 0.11 0.46 -0.75 4.18 3.80 2ddoA1 ILE 165 HB -0.33 0.01 0.03 -0.04 1.89 1.56 2ddoA1 ILE 165 HG12 -0.29 0.04 -0.03 -0.04 1.49 1.16 2ddoA1 ILE 165 HG13 -0.91 0.01 -0.07 -0.04 1.21 0.20 2ddoA1 ILE 165 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.64 2ddoA1 ILE 165 HD13 -0.26 -0.04 -0.11 -0.04 0.88 0.44 2ddoA1 LEU 166 H -0.14 0.14 -0.46 -0.55 8.37 7.36 2ddoA1 LEU 166 HA -0.07 0.10 0.63 -0.75 4.35 4.26 2ddoA1 LEU 166 HB2 -0.09 0.02 0.15 -0.04 1.64 1.68 2ddoA1 LEU 166 HB3 -0.07 0.05 -0.01 -0.04 1.64 1.57 2ddoA1 LEU 166 HG -0.13 0.07 0.05 -0.04 1.64 1.59 2ddoA1 LEU 166 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.67 2ddoA1 LEU 166 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2ddoA1 THR 167 H -0.08 0.33 -0.09 -0.55 8.28 7.89 2ddoA1 THR 167 HA -0.05 0.26 0.74 -0.75 4.39 4.58 2ddoA1 THR 167 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 2ddoA1 THR 167 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.07 2ddoA1 GLY 168 H -0.08 0.35 -0.14 -0.55 8.43 8.01 2ddoA1 GLY 168 HA2 -0.06 0.03 0.30 -0.51 4.01 3.77 2ddoA1 GLY 168 HA3 -0.04 0.06 0.40 -0.51 4.01 3.91 2ddoA1 LYS 169 H -0.05 0.14 -0.04 -0.55 8.42 7.92 2ddoA1 LYS 169 HA -0.02 0.17 0.86 -0.75 4.32 4.57 2ddoA1 LYS 169 HB2 -0.03 -0.03 -0.14 -0.04 1.87 1.63 2ddoA1 LYS 169 HB3 -0.02 -0.02 -0.06 -0.04 1.79 1.64 2ddoA1 LYS 169 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.28 2ddoA1 LYS 169 HG3 -0.03 0.22 -0.57 -0.04 1.46 1.05 2ddoA1 LYS 169 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 2ddoA1 LYS 169 HD3 -0.02 -0.06 -0.09 -0.04 1.68 1.47 2ddoA1 LYS 169 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2ddoA1 LYS 169 HE3 -0.02 0.14 -0.04 -0.04 2.99 3.03 2ddoA1 ASN 170 H -0.01 0.18 0.09 -0.55 8.53 8.24 2ddoA1 ASN 170 HA -0.01 0.04 0.50 -0.75 4.76 4.54 2ddoA1 ASN 170 HB2 -0.00 0.08 0.11 -0.04 2.88 3.03 2ddoA1 ASN 170 HB3 -0.00 0.02 0.18 -0.04 2.79 2.95 2ddoA1 ASN 170 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 2ddoA1 ASN 170 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 2ddoA1 CYS 171 H -0.00 0.18 0.14 -0.55 8.50 8.26 2ddoA1 CYS 171 HA -0.00 0.20 0.68 -0.75 4.58 4.70 2ddoA1 CYS 171 HB2 -0.01 0.05 0.07 -0.04 2.97 3.04 2ddoA1 CYS 171 HB3 -0.01 -0.04 0.12 -0.04 2.97 3.00 2ddoA1 ARG 172 H 0.01 0.11 -0.31 -0.55 8.46 7.71 2ddoA1 ARG 172 HA 0.02 0.10 0.43 -0.75 4.34 4.13 2ddoA1 ARG 172 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 2ddoA1 ARG 172 HB3 0.01 0.05 -0.02 -0.04 1.80 1.79 2ddoA1 ARG 172 HG2 0.02 0.05 -0.00 -0.04 1.67 1.70 2ddoA1 ARG 172 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 2ddoA1 ARG 172 HD2 0.03 -0.17 -0.20 -0.04 3.22 2.83 2ddoA1 ARG 172 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2ddoA1 ASP 173 H 0.00 0.09 -0.23 -0.55 8.40 7.71 2ddoA1 ASP 173 HA 0.00 0.20 0.70 -0.75 4.63 4.77 2ddoA1 ASP 173 HB2 0.00 -0.01 0.08 -0.04 2.71 2.73 2ddoA1 ASP 173 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 2ddoA1 LEU 174 H -0.00 0.22 0.13 -0.55 8.37 8.17 2ddoA1 LEU 174 HA -0.00 0.13 0.28 -0.75 4.35 4.01 2ddoA1 LEU 174 HB2 -0.00 0.08 0.11 -0.04 1.64 1.78 2ddoA1 LEU 174 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.67 2ddoA1 LEU 174 HG -0.01 0.05 -0.04 -0.04 1.64 1.60 2ddoA1 LEU 174 HD13 -0.00 -0.00 -0.37 -0.04 0.93 0.52 2ddoA1 LEU 174 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2ddoA1 ASP 175 H -0.00 0.09 -0.15 -0.55 8.40 7.79 2ddoA1 ASP 175 HA 0.00 0.13 0.39 -0.75 4.63 4.39 2ddoA1 ASP 175 HB2 0.00 0.09 -0.03 -0.04 2.71 2.73 2ddoA1 ASP 175 HB3 -0.00 0.05 0.05 -0.04 2.70 2.76 2ddoA1 SER 176 H -0.00 0.01 -0.25 -0.55 8.46 7.68 2ddoA1 SER 176 HA -0.00 0.09 0.37 -0.75 4.49 4.19 2ddoA1 SER 176 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 2ddoA1 SER 176 HB3 -0.00 0.21 0.08 -0.04 3.93 4.17 2ddoA1 ALA 177 H -0.00 0.58 -0.35 -0.55 8.40 8.08 2ddoA1 ALA 177 HA -0.01 0.03 0.39 -0.75 4.34 4.00 2ddoA1 ALA 177 HB3 0.00 0.07 0.01 -0.04 1.41 1.45 2ddoA1 ILE 178 H 0.00 0.56 -0.06 -0.55 8.25 8.21 2ddoA1 ILE 178 HA 0.01 0.01 0.32 -0.75 4.18 3.77 2ddoA1 ILE 178 HB 0.00 0.08 0.15 -0.04 1.89 2.09 2ddoA1 ILE 178 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 2ddoA1 ILE 178 HG13 0.00 0.45 0.09 -0.04 1.21 1.71 2ddoA1 ILE 178 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 2ddoA1 ILE 178 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 2ddoA1 ALA 179 H 0.00 0.56 -0.29 -0.55 8.40 8.12 2ddoA1 ALA 179 HA 0.00 0.03 0.37 -0.75 4.34 3.98 2ddoA1 ALA 179 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2ddoA1 ALA 180 H -0.01 0.47 -0.22 -0.55 8.40 8.10 2ddoA1 ALA 180 HA -0.02 0.04 0.36 -0.75 4.34 3.96 2ddoA1 ALA 180 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2ddoA1 ALA 181 H -0.00 0.49 -0.32 -0.55 8.40 8.01 2ddoA1 ALA 181 HA -0.01 0.02 0.39 -0.75 4.34 3.99 2ddoA1 ALA 181 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2ddoA1 LYS 182 H 0.00 0.55 -0.11 -0.55 8.42 8.31 2ddoA1 LYS 182 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2ddoA1 LYS 182 HB2 0.00 0.09 0.17 -0.04 1.87 2.10 2ddoA1 LYS 182 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 2ddoA1 LYS 182 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 2ddoA1 LYS 182 HG3 0.01 -0.12 -0.10 -0.04 1.46 1.21 2ddoA1 LYS 182 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 2ddoA1 LYS 182 HD3 0.02 0.00 -0.12 -0.04 1.68 1.54 2ddoA1 LYS 182 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 2ddoA1 LYS 182 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78 2ddoA1 SER 183 H -0.01 0.48 -0.21 -0.55 8.46 8.18 2ddoA1 SER 183 HA -0.01 0.01 0.33 -0.75 4.49 4.06 2ddoA1 SER 183 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.91 2ddoA1 SER 183 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 2ddoA1 LEU 184 H -0.01 0.20 -0.74 -0.55 8.37 7.27 2ddoA1 LEU 184 HA -0.03 0.03 0.49 -0.75 4.35 4.09 2ddoA1 LEU 184 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 2ddoA1 LEU 184 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.55 2ddoA1 LEU 184 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 2ddoA1 LEU 184 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 2ddoA1 LEU 184 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.68 2ddoA1 LEU 185 H -0.01 0.24 -0.13 -0.55 8.37 7.92 2ddoA1 LEU 185 HA -0.02 0.07 0.36 -0.75 4.35 4.01 2ddoA1 LEU 185 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 2ddoA1 LEU 185 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 2ddoA1 LEU 185 HG 0.01 0.14 0.03 -0.04 1.64 1.78 2ddoA1 LEU 185 HD13 0.03 -0.06 -0.23 -0.04 0.93 0.63 2ddoA1 LEU 185 HD23 0.04 0.01 -0.25 -0.04 0.89 0.65 2ddoA1 SER 186 H -0.01 0.62 0.29 -0.55 8.46 8.81 2ddoA1 SER 186 HA -0.00 0.06 0.38 -0.75 4.49 4.18 2ddoA1 SER 186 HB2 -0.01 -0.19 0.25 -0.04 3.95 3.95 2ddoA1 SER 186 HB3 -0.01 0.35 -0.00 -0.04 3.93 4.22 2ddoA1 ASP 187 H -0.00 0.15 0.16 -0.55 8.40 8.16 2ddoA1 ASP 187 HA 0.01 0.07 0.43 -0.75 4.63 4.38 2ddoA1 ASP 187 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2ddoA1 ASP 187 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 2ddoA1 THR 188 H -0.01 -0.08 -0.27 -0.55 8.28 7.36 2ddoA1 THR 188 HA -0.00 0.18 0.83 -0.75 4.39 4.65 2ddoA1 THR 188 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 2ddoA1 THR 188 HG23 -0.02 0.10 -0.15 -0.04 1.22 1.11 2ddoA1 LEU 189 H -0.03 -0.06 -0.03 -0.55 8.37 7.70 2ddoA1 LEU 189 HA -0.14 0.18 0.53 -0.75 4.35 4.17 2ddoA1 LEU 189 HB2 -0.07 0.08 0.05 -0.04 1.64 1.65 2ddoA1 LEU 189 HB3 -0.05 -0.13 0.15 -0.04 1.64 1.57 2ddoA1 LEU 189 HG -0.10 -0.00 -0.22 -0.04 1.64 1.28 2ddoA1 LEU 189 HD13 -0.14 -0.05 -0.34 -0.04 0.93 0.36 2ddoA1 LEU 189 HD23 -0.21 0.01 -0.39 -0.04 0.89 0.26 2ddoA1 LYS 190 H -0.10 0.60 0.51 -0.55 8.42 8.87 2ddoA1 LYS 190 HA 0.07 0.10 0.68 -0.75 4.32 4.42 2ddoA1 LYS 190 HB2 0.34 0.02 0.19 -0.04 1.87 2.38 2ddoA1 LYS 190 HB3 0.24 -0.17 0.14 -0.04 1.79 1.95 2ddoA1 LYS 190 HG2 0.06 0.30 0.04 -0.04 1.46 1.82 2ddoA1 LYS 190 HG3 0.13 -0.05 0.09 -0.04 1.46 1.60 2ddoA1 LYS 190 HD2 0.09 -0.16 0.06 -0.04 1.69 1.63 2ddoA1 LYS 190 HD3 0.06 0.07 -0.08 -0.04 1.68 1.68 2ddoA1 LYS 190 HE2 0.04 0.31 0.03 -0.04 2.99 3.33 2ddoA1 LYS 190 HE3 0.06 -0.05 0.06 -0.04 2.99 3.01 2ddoA1 TRP 191 H -0.34 0.43 0.23 -0.55 7.97 7.74 2ddoA1 TRP 191 HA 0.01 0.29 0.84 -0.75 4.62 5.01 2ddoA1 TRP 191 HB2 0.02 -0.10 0.01 -0.04 3.23 3.12 2ddoA1 TRP 191 HB3 0.02 0.03 -0.08 -0.04 3.23 3.16 2ddoA1 TRP 191 HD1 0.02 0.01 -0.12 -0.04 7.22 7.08 2ddoA1 TRP 191 HE1 0.02 0.07 -0.10 -0.04 10.20 10.14 2ddoA1 TRP 191 HE3 0.04 -0.01 -0.27 -0.04 7.59 7.31 2ddoA1 TRP 191 HZ2 0.02 0.06 -0.12 -0.04 7.44 7.36 2ddoA1 TRP 191 HZ3 0.07 0.00 -0.16 -0.04 7.13 7.00 2ddoA1 TRP 191 HH2 0.03 -0.02 -0.19 -0.04 7.19 6.97 2ddoA1 VAL 192 H 0.27 0.53 0.30 -0.55 8.24 8.80 2ddoA1 VAL 192 HA -0.00 0.11 0.93 -0.75 4.13 4.42 2ddoA1 VAL 192 HB 0.06 -0.05 0.12 -0.04 2.12 2.20 2ddoA1 VAL 192 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.73 2ddoA1 VAL 192 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.63 2ddoA1 VAL 193 H 0.25 0.70 0.30 -0.55 8.24 8.95 2ddoA1 VAL 193 HA 0.21 0.17 0.99 -0.75 4.13 4.74 2ddoA1 VAL 193 HB 0.39 -0.00 0.24 -0.04 2.12 2.71 2ddoA1 VAL 193 HG13 0.29 -0.01 -0.15 -0.04 0.97 1.07 2ddoA1 VAL 193 HG23 0.51 -0.02 -0.08 -0.04 0.95 1.32 2ddoA1 VAL 194 H 0.08 0.46 0.25 -0.55 8.24 8.48 2ddoA1 VAL 194 HA 0.03 0.24 0.55 -0.75 4.13 4.20 2ddoA1 VAL 194 HB 0.03 -0.08 0.07 -0.04 2.12 2.10 2ddoA1 VAL 194 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 2ddoA1 VAL 194 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2ddoA1 THR 195 H -0.00 0.16 0.33 -0.55 8.28 8.23 2ddoA1 THR 195 HA -0.03 0.35 1.35 -0.75 4.39 5.31 2ddoA1 THR 195 HB -0.12 0.13 -0.02 -0.04 4.32 4.27 2ddoA1 THR 195 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 2ddoA1 SER 196 H -0.05 0.31 0.19 -0.55 8.46 8.37 2ddoA1 SER 196 HA -0.01 0.00 0.51 -0.75 4.49 4.24 2ddoA1 SER 196 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2ddoA1 SER 196 HB3 -0.00 0.06 -0.19 -0.04 3.93 3.76 2ddoA1 GLU 205 HA 0.02 -0.11 0.18 -0.75 4.29 3.63 2ddoA1 MET 206 H -0.08 0.35 0.06 -0.55 8.47 8.25 2ddoA1 MET 206 HA -0.06 0.09 0.93 -0.75 4.52 4.72 2ddoA1 MET 206 HB2 -0.14 0.12 -0.06 -0.04 2.15 2.02 2ddoA1 MET 206 HB3 -0.22 -0.07 -0.07 -0.04 2.03 1.63 2ddoA1 MET 206 HG2 0.03 0.13 -0.21 -0.04 2.63 2.53 2ddoA1 MET 206 HG3 0.14 0.04 -0.03 -0.04 2.56 2.67 2ddoA1 MET 206 HE3 -0.01 0.03 0.17 -0.04 2.10 2.24 2ddoA1 GLN 207 H -0.08 0.24 0.15 -0.55 8.47 8.24 2ddoA1 GLN 207 HA -0.11 0.35 0.94 -0.75 4.36 4.78 2ddoA1 GLN 207 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 2ddoA1 GLN 207 HB3 -0.04 -0.02 -0.08 -0.04 2.02 1.84 2ddoA1 GLN 207 HG2 -0.05 0.01 -0.21 -0.04 2.40 2.12 2ddoA1 GLN 207 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 2ddoA1 GLN 207 HE21 -0.04 0.01 -0.15 -0.04 6.97 6.75 2ddoA1 GLN 207 HE22 -0.03 0.02 -0.18 -0.04 7.69 7.46 2ddoA1 VAL 208 H -0.09 0.90 0.31 -0.55 8.24 8.81 2ddoA1 VAL 208 HA -0.03 0.17 0.99 -0.75 4.13 4.51 2ddoA1 VAL 208 HB 0.01 -0.05 0.09 -0.04 2.12 2.12 2ddoA1 VAL 208 HG13 0.10 0.03 -0.14 -0.04 0.97 0.92 2ddoA1 VAL 208 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.57 2ddoA1 VAL 209 H 0.01 0.37 0.12 -0.55 8.24 8.20 2ddoA1 VAL 209 HA 0.01 0.30 1.11 -0.75 4.13 4.79 2ddoA1 VAL 209 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 2ddoA1 VAL 209 HG13 0.02 0.00 -0.23 -0.04 0.97 0.72 2ddoA1 VAL 209 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 2ddoA1 VAL 210 H 0.03 0.67 0.40 -0.55 8.24 8.79 2ddoA1 VAL 210 HA 0.12 0.19 0.98 -0.75 4.13 4.67 2ddoA1 VAL 210 HB 0.02 -0.11 0.21 -0.04 2.12 2.21 2ddoA1 VAL 210 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2ddoA1 VAL 210 HG23 0.05 0.02 -0.10 -0.04 0.95 0.87 2ddoA1 VAL 211 H 0.14 0.75 0.36 -0.55 8.24 8.93 2ddoA1 VAL 211 HA 0.06 0.25 1.23 -0.75 4.13 4.91 2ddoA1 VAL 211 HB 0.07 0.03 0.17 -0.04 2.12 2.35 2ddoA1 VAL 211 HG13 0.04 0.02 -0.21 -0.04 0.97 0.78 2ddoA1 VAL 211 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.80 2ddoA1 THR 212 H 0.06 0.69 0.41 -0.55 8.28 8.90 2ddoA1 THR 212 HA 0.13 0.38 1.05 -0.75 4.39 5.19 2ddoA1 THR 212 HB 0.08 0.02 0.17 -0.04 4.32 4.56 2ddoA1 THR 212 HG23 0.12 0.01 -0.11 -0.04 1.22 1.20 2ddoA1 ALA 213 H 0.07 0.36 0.23 -0.55 8.40 8.51 2ddoA1 ALA 213 HA 0.03 0.10 0.33 -0.75 4.34 4.04 2ddoA1 ALA 213 HB3 0.03 0.02 0.12 -0.04 1.41 1.55 2ddoA1 ASP 214 H 0.04 -0.06 -0.53 -0.55 8.40 7.30 2ddoA1 ASP 214 HA 0.02 0.29 1.08 -0.75 4.63 5.26 2ddoA1 ASP 214 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 2ddoA1 ASP 214 HB3 0.02 0.04 -0.10 -0.04 2.70 2.62 2ddoA1 SER 215 H 0.03 0.54 0.09 -0.55 8.46 8.57 2ddoA1 SER 215 HA 0.01 0.11 0.49 -0.75 4.49 4.34 2ddoA1 SER 215 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 2ddoA1 SER 215 HB3 0.01 0.18 -0.21 -0.04 3.93 3.87 2ddoA1 VAL 216 H 0.01 0.23 0.16 -0.55 8.24 8.10 2ddoA1 VAL 216 HA 0.02 0.37 1.06 -0.75 4.13 4.83 2ddoA1 VAL 216 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2ddoA1 VAL 216 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 2ddoA1 VAL 216 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.72 2ddoA1 ASN 217 H 0.02 0.57 0.32 -0.55 8.53 8.89 2ddoA1 ASN 217 HA -0.01 0.17 0.99 -0.75 4.76 5.15 2ddoA1 ASN 217 HB2 -0.00 -0.04 0.17 -0.04 2.88 2.97 2ddoA1 ASN 217 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.74 2ddoA1 ASN 217 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 2ddoA1 ASN 217 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2ddoA1 VAL 218 H -0.02 0.22 0.12 -0.55 8.24 8.01 2ddoA1 VAL 218 HA -0.02 0.20 0.97 -0.75 4.13 4.53 2ddoA1 VAL 218 HB -0.03 0.00 0.17 -0.04 2.12 2.23 2ddoA1 VAL 218 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.69 2ddoA1 VAL 218 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.76 2ddoA1 ILE 219 H -0.04 0.80 0.34 -0.55 8.25 8.80 2ddoA1 ILE 219 HA -0.14 0.08 0.67 -0.75 4.18 4.03 2ddoA1 ILE 219 HB -0.03 0.03 0.13 -0.04 1.89 1.98 2ddoA1 ILE 219 HG12 -0.16 0.00 -0.07 -0.04 1.49 1.22 2ddoA1 ILE 219 HG13 -0.05 -0.02 -0.11 -0.04 1.21 0.99 2ddoA1 ILE 219 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.57 2ddoA1 ILE 219 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 2ddoA1 SER 220 H -0.13 0.24 0.19 -0.55 8.46 8.21 2ddoA1 SER 220 HA -0.23 0.51 1.03 -0.75 4.49 5.05 2ddoA1 SER 220 HB2 -0.07 0.01 -0.04 -0.04 3.95 3.80 2ddoA1 SER 220 HB3 -0.08 -0.02 -0.24 -0.04 3.93 3.55 2ddoA1 HIS 221 H -0.47 0.36 0.24 -0.55 8.41 7.99 2ddoA1 HIS 221 HA 0.05 0.17 0.76 -0.75 4.63 4.86 2ddoA1 HIS 221 HB2 0.07 -0.11 0.17 -0.04 3.26 3.35 2ddoA1 HIS 221 HB3 0.13 0.03 -0.02 -0.04 3.20 3.30 2ddoA1 HIS 221 HD2 0.18 0.00 -0.16 -0.04 6.97 6.95 2ddoA1 HIS 221 HE1 0.02 -0.06 -0.07 -0.04 7.75 7.60 2ddoA1 SER 222 H 0.18 0.09 0.13 -0.55 8.46 8.32 2ddoA1 SER 222 HA 0.08 0.09 0.42 -0.75 4.49 4.32 2ddoA1 SER 222 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 2ddoA1 SER 222 HB3 0.05 0.05 0.03 -0.04 3.93 4.03 2ddoA1 ARG 223 H 0.05 0.24 0.19 -0.55 8.46 8.39 2ddoA1 ARG 223 HA 0.08 0.12 0.83 -0.75 4.34 4.61 2ddoA1 ARG 223 HB2 0.04 0.02 -0.07 -0.04 1.90 1.85 2ddoA1 ARG 223 HB3 0.03 -0.00 -0.08 -0.04 1.80 1.71 2ddoA1 ARG 223 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 2ddoA1 ARG 223 HG3 0.02 -0.00 -0.46 -0.04 1.67 1.19 2ddoA1 ARG 223 HD2 0.01 -0.10 -0.10 -0.04 3.22 2.99 2ddoA1 ARG 223 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2ddoA1 VAL 224 H 0.03 0.19 0.14 -0.55 8.24 8.05 2ddoA1 VAL 224 HA 0.02 0.23 0.99 -0.75 4.13 4.61 2ddoA1 VAL 224 HB 0.01 -0.03 0.02 -0.04 2.12 2.09 2ddoA1 VAL 224 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 2ddoA1 VAL 224 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 2ddoA1 LYS 225 H 0.01 0.20 0.08 -0.55 8.42 8.15 2ddoA1 LYS 225 HA -0.00 0.12 0.70 -0.75 4.32 4.39 2ddoA1 LYS 225 HB2 0.00 0.01 0.23 -0.04 1.87 2.07 2ddoA1 LYS 225 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 2ddoA1 LYS 225 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 2ddoA1 LYS 225 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 2ddoA1 LYS 225 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2ddoA1 LYS 225 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2ddoA1 LYS 225 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2ddoA1 LYS 225 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2ddoA1 THR 226 H -0.01 0.44 0.13 -0.55 8.28 8.29 2ddoA1 THR 226 HA -0.02 0.15 0.67 -0.75 4.39 4.44 2ddoA1 THR 226 HB -0.01 0.10 -0.24 -0.04 4.32 4.14 2ddoA1 THR 226 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.03 2ddoA1 ASP 227 H -0.04 0.22 0.06 -0.55 8.40 8.09 2ddoA1 ASP 227 HA -0.07 0.16 0.62 -0.75 4.63 4.59 2ddoA1 ASP 227 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 2ddoA1 ASP 227 HB3 -0.10 -0.00 0.18 -0.04 2.70 2.73 2ddoA1 LEU 228 H -0.05 0.17 -0.62 -0.55 8.37 7.32 2ddoA1 LEU 228 HA -0.07 0.12 0.51 -0.75 4.35 4.16 2ddoA1 LEU 228 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 2ddoA1 LEU 228 HB3 -0.03 0.00 -0.08 -0.04 1.64 1.48 2ddoA1 LEU 228 HG -0.02 -0.08 -0.10 -0.04 1.64 1.40 2ddoA1 LEU 228 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.83 2ddoA1 LEU 228 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.66 2ddoA1 LYS 229 H -0.11 0.20 0.24 -0.55 8.42 8.19 2ddoA1 LYS 229 HA -0.14 0.11 0.75 -0.75 4.32 4.28 2ddoA1 LYS 229 HB2 -0.21 0.09 0.16 -0.04 1.87 1.87 2ddoA1 LYS 229 HB3 -0.16 -0.08 -0.01 -0.04 1.79 1.50 2ddoA1 LYS 229 HG2 -0.81 -0.03 0.02 -0.04 1.46 0.60 2ddoA1 LYS 229 HG3 -0.38 -0.09 0.05 -0.04 1.46 1.00 2ddoA1 LYS 229 HD2 -0.71 -0.01 -0.06 -0.04 1.69 0.87 2ddoA1 LYS 229 HD3 -0.31 0.02 -0.42 -0.04 1.68 0.93 2ddoA1 LYS 229 HE2 -0.33 -0.01 0.10 -0.04 2.99 2.71 2ddoA1 LYS 229 HE3 -0.87 -0.12 0.02 -0.04 2.99 1.99 2ddoA1 GLY 230 H -0.06 0.13 0.17 -0.55 8.43 8.13 2ddoA1 GLY 230 HA2 -0.00 -0.15 0.47 -0.51 4.01 3.82 2ddoA1 GLY 230 HA3 -0.01 0.51 0.79 -0.51 4.01 4.78 2ddoA1 THR 231 H -0.01 0.27 -0.38 -0.55 8.28 7.60 2ddoA1 THR 231 HA 0.04 0.13 0.29 -0.75 4.39 4.09 2ddoA1 THR 231 HB 0.03 0.06 -0.03 -0.04 4.32 4.33 2ddoA1 THR 231 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 2ddoA1 GLY 232 H 0.03 -0.02 -0.38 -0.55 8.43 7.52 2ddoA1 GLY 232 HA2 0.07 0.17 0.40 -0.51 4.01 4.14 2ddoA1 GLY 232 HA3 0.07 0.03 0.25 -0.51 4.01 3.86 2ddoA1 ASP 233 H 0.08 0.07 -0.12 -0.55 8.40 7.87 2ddoA1 ASP 233 HA 0.12 0.07 0.38 -0.75 4.63 4.44 2ddoA1 ASP 233 HB2 0.06 0.18 0.12 -0.04 2.71 3.03 2ddoA1 ASP 233 HB3 0.08 0.04 0.03 -0.04 2.70 2.81 2ddoA1 LEU 234 H 0.09 0.42 -0.30 -0.55 8.37 8.03 2ddoA1 LEU 234 HA 0.05 0.07 0.27 -0.75 4.35 3.99 2ddoA1 LEU 234 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.60 2ddoA1 LEU 234 HB3 0.09 0.11 0.05 -0.04 1.64 1.85 2ddoA1 LEU 234 HG 0.03 0.03 -0.12 -0.04 1.64 1.53 2ddoA1 LEU 234 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.82 2ddoA1 LEU 234 HD23 0.03 0.01 -0.20 -0.04 0.89 0.68 2ddoA1 PHE 235 H 0.24 0.53 -0.16 -0.55 8.34 8.39 2ddoA1 PHE 235 HA 0.03 0.09 0.28 -0.75 4.62 4.26 2ddoA1 PHE 235 HB2 0.05 0.05 0.11 -0.04 3.15 3.32 2ddoA1 PHE 235 HB3 0.06 0.18 0.19 -0.04 3.06 3.45 2ddoA1 PHE 235 HD2 0.08 0.03 -0.22 -0.04 7.28 7.12 2ddoA1 PHE 235 HE2 0.12 0.05 -0.08 -0.04 7.38 7.42 2ddoA1 PHE 235 HZ 0.09 0.02 -0.07 -0.04 7.32 7.31 2ddoA1 CYS 236 H 0.26 0.44 -0.18 -0.55 8.50 8.47 2ddoA1 CYS 236 HA 0.01 0.04 0.33 -0.75 4.58 4.21 2ddoA1 CYS 236 HB2 0.14 0.01 0.01 -0.04 2.97 3.09 2ddoA1 CYS 236 HB3 0.13 0.01 -0.11 -0.04 2.97 2.96 2ddoA1 ALA 237 H 0.06 0.44 -0.35 -0.55 8.40 8.00 2ddoA1 ALA 237 HA 0.03 0.01 0.35 -0.75 4.34 3.97 2ddoA1 ALA 237 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2ddoA1 GLN 238 H -0.04 0.58 -0.25 -0.55 8.47 8.21 2ddoA1 GLN 238 HA -0.05 0.11 0.45 -0.75 4.36 4.12 2ddoA1 GLN 238 HB2 -0.04 0.00 0.01 -0.04 2.15 2.09 2ddoA1 GLN 238 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 2ddoA1 GLN 238 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.22 2ddoA1 GLN 238 HG3 -0.09 -0.05 -0.21 -0.04 2.39 2.00 2ddoA1 GLN 238 HE21 -0.05 0.08 -0.04 -0.04 6.97 6.92 2ddoA1 GLN 238 HE22 -0.06 -0.09 -0.01 -0.04 7.69 7.48 2ddoA1 LEU 239 H -0.24 0.73 -0.00 -0.55 8.37 8.31 2ddoA1 LEU 239 HA -0.23 0.04 0.34 -0.75 4.35 3.75 2ddoA1 LEU 239 HB2 -0.69 -0.01 -0.00 -0.04 1.64 0.89 2ddoA1 LEU 239 HB3 -0.20 0.03 0.09 -0.04 1.64 1.51 2ddoA1 LEU 239 HG -0.09 0.03 -0.38 -0.04 1.64 1.16 2ddoA1 LEU 239 HD13 -0.27 -0.02 -0.21 -0.04 0.93 0.38 2ddoA1 LEU 239 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2ddoA1 ILE 240 H -0.04 0.62 -0.24 -0.55 8.25 8.04 2ddoA1 ILE 240 HA 0.02 0.03 0.33 -0.75 4.18 3.81 2ddoA1 ILE 240 HB 0.07 -0.02 0.00 -0.04 1.89 1.90 2ddoA1 ILE 240 HG12 0.06 -0.07 -0.15 -0.04 1.49 1.29 2ddoA1 ILE 240 HG13 0.04 0.04 -0.25 -0.04 1.21 0.99 2ddoA1 ILE 240 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 2ddoA1 ILE 240 HD13 0.10 0.00 -0.02 -0.04 0.88 0.91 2ddoA1 SER 241 H -0.03 0.32 -0.37 -0.55 8.46 7.83 2ddoA1 SER 241 HA -0.02 0.05 0.33 -0.75 4.49 4.09 2ddoA1 SER 241 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 2ddoA1 SER 241 HB3 -0.03 0.03 -0.00 -0.04 3.93 3.88 2ddoA1 GLY 242 H -0.07 0.52 -0.17 -0.55 8.43 8.16 2ddoA1 GLY 242 HA2 -0.05 0.04 0.33 -0.51 4.01 3.81 2ddoA1 GLY 242 HA3 -0.08 -0.00 0.26 -0.51 4.01 3.68 2ddoA1 LEU 243 H -0.08 0.49 -0.18 -0.55 8.37 8.06 2ddoA1 LEU 243 HA -0.08 0.13 0.35 -0.75 4.35 3.99 2ddoA1 LEU 243 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 2ddoA1 LEU 243 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.56 2ddoA1 LEU 243 HG -0.17 0.11 -0.01 -0.04 1.64 1.53 2ddoA1 LEU 243 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.66 2ddoA1 LEU 243 HD23 -0.28 -0.00 -0.09 -0.04 0.89 0.48 2ddoA1 LEU 244 H -0.01 0.57 -0.19 -0.55 8.37 8.19 2ddoA1 LEU 244 HA 0.00 0.05 0.47 -0.75 4.35 4.11 2ddoA1 LEU 244 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 2ddoA1 LEU 244 HB3 0.00 -0.05 0.07 -0.04 1.64 1.63 2ddoA1 LEU 244 HG 0.02 0.19 0.02 -0.04 1.64 1.83 2ddoA1 LEU 244 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.73 2ddoA1 LEU 244 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2ddoA1 LYS 245 H -0.03 0.36 -0.36 -0.55 8.42 7.84 2ddoA1 LYS 245 HA -0.02 0.11 0.67 -0.75 4.32 4.33 2ddoA1 LYS 245 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.82 2ddoA1 LYS 245 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.79 2ddoA1 LYS 245 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 2ddoA1 LYS 245 HG3 -0.03 -0.15 -0.14 -0.04 1.46 1.10 2ddoA1 LYS 245 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 2ddoA1 LYS 245 HD3 -0.02 0.16 -0.00 -0.04 1.68 1.78 2ddoA1 LYS 245 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.87 2ddoA1 LYS 245 HE3 -0.02 -0.10 0.03 -0.04 2.99 2.86 2ddoA1 GLY 246 H -0.02 0.38 -0.53 -0.55 8.43 7.71 2ddoA1 GLY 246 HA2 -0.02 0.02 0.26 -0.51 4.01 3.75 2ddoA1 GLY 246 HA3 -0.02 0.06 0.57 -0.51 4.01 4.10 2ddoA1 LYS 247 H -0.05 0.55 -0.09 -0.55 8.42 8.29 2ddoA1 LYS 247 HA -0.04 0.03 0.51 -0.75 4.32 4.07 2ddoA1 LYS 247 HB2 -0.07 -0.04 -0.21 -0.04 1.87 1.50 2ddoA1 LYS 247 HB3 -0.06 -0.12 -0.10 -0.04 1.79 1.47 2ddoA1 LYS 247 HG2 -0.04 0.14 -0.12 -0.04 1.46 1.39 2ddoA1 LYS 247 HG3 -0.05 -0.06 -0.06 -0.04 1.46 1.24 2ddoA1 LYS 247 HD2 -0.04 -0.09 -0.07 -0.04 1.69 1.44 2ddoA1 LYS 247 HD3 -0.03 0.04 -0.10 -0.04 1.68 1.54 2ddoA1 LYS 247 HE2 -0.03 0.10 -0.07 -0.04 2.99 2.95 2ddoA1 LYS 247 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2ddoA1 ALA 248 H -0.05 0.06 0.13 -0.55 8.40 8.00 2ddoA1 ALA 248 HA -0.08 0.20 0.48 -0.75 4.34 4.19 2ddoA1 ALA 248 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2ddoA1 LEU 249 H -0.14 0.22 0.12 -0.55 8.37 8.01 2ddoA1 LEU 249 HA -0.31 0.15 0.24 -0.75 4.35 3.67 2ddoA1 LEU 249 HB2 -0.23 0.07 0.14 -0.04 1.64 1.58 2ddoA1 LEU 249 HB3 -0.20 -0.06 0.04 -0.04 1.64 1.38 2ddoA1 LEU 249 HG -0.89 0.11 -0.02 -0.04 1.64 0.79 2ddoA1 LEU 249 HD13 -0.28 0.01 -0.10 -0.04 0.93 0.52 2ddoA1 LEU 249 HD23 -0.91 -0.01 -0.12 -0.04 0.89 -0.19 2ddoA1 THR 250 H -0.09 0.16 -0.06 -0.55 8.28 7.74 2ddoA1 THR 250 HA -0.04 0.07 0.32 -0.75 4.39 3.98 2ddoA1 THR 250 HB -0.02 0.01 0.03 -0.04 4.32 4.30 2ddoA1 THR 250 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.09 2ddoA1 ASP 251 H -0.04 0.12 -0.40 -0.55 8.40 7.53 2ddoA1 ASP 251 HA 0.05 0.04 0.38 -0.75 4.63 4.35 2ddoA1 ASP 251 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2ddoA1 ASP 251 HB3 -0.04 0.12 0.06 -0.04 2.70 2.81 2ddoA1 ALA 252 H -0.09 0.64 -0.20 -0.55 8.40 8.21 2ddoA1 ALA 252 HA -0.08 0.03 0.38 -0.75 4.34 3.91 2ddoA1 ALA 252 HB3 -0.16 0.06 -0.09 -0.04 1.41 1.18 2ddoA1 VAL 253 H -0.08 0.62 -0.12 -0.55 8.24 8.11 2ddoA1 VAL 253 HA -0.09 0.02 0.35 -0.75 4.13 3.65 2ddoA1 VAL 253 HB 0.04 0.07 0.05 -0.04 2.12 2.24 2ddoA1 VAL 253 HG13 0.27 -0.02 -0.15 -0.04 0.97 1.03 2ddoA1 VAL 253 HG23 -0.10 0.08 -0.08 -0.04 0.95 0.82 2ddoA1 HIS 254 H 0.13 0.56 -0.21 -0.55 8.41 8.34 2ddoA1 HIS 254 HA 0.12 0.02 0.47 -0.75 4.63 4.49 2ddoA1 HIS 254 HB2 0.03 0.05 0.09 -0.04 3.26 3.39 2ddoA1 HIS 254 HB3 0.01 0.11 0.08 -0.04 3.20 3.36 2ddoA1 HIS 254 HD2 0.02 0.01 -0.04 -0.04 6.97 6.91 2ddoA1 HIS 254 HE1 0.09 0.01 -0.02 -0.04 7.75 7.78 2ddoA1 ARG 255 H 0.01 0.53 -0.22 -0.55 8.46 8.24 2ddoA1 ARG 255 HA -0.13 0.03 0.49 -0.75 4.34 3.97 2ddoA1 ARG 255 HB2 -0.07 0.10 0.15 -0.04 1.90 2.04 2ddoA1 ARG 255 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.64 2ddoA1 ARG 255 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.46 2ddoA1 ARG 255 HG3 -0.06 0.27 0.10 -0.04 1.67 1.94 2ddoA1 ARG 255 HD2 -0.06 -0.01 -0.11 -0.04 3.22 3.00 2ddoA1 ARG 255 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.08 2ddoA1 ALA 256 H -0.08 0.63 -0.14 -0.55 8.40 8.27 2ddoA1 ALA 256 HA -0.10 0.03 0.34 -0.75 4.34 3.86 2ddoA1 ALA 256 HB3 -0.49 0.05 0.02 -0.04 1.41 0.96 2ddoA1 GLY 257 H 0.19 0.44 -0.36 -0.55 8.43 8.15 2ddoA1 GLY 257 HA2 0.36 -0.01 0.42 -0.51 4.01 4.27 2ddoA1 GLY 257 HA3 0.35 0.11 0.23 -0.51 4.01 4.19 2ddoA1 LEU 258 H -0.00 0.46 -0.24 -0.55 8.37 8.04 2ddoA1 LEU 258 HA -0.18 0.00 0.47 -0.75 4.35 3.89 2ddoA1 LEU 258 HB2 -0.12 0.13 0.16 -0.04 1.64 1.77 2ddoA1 LEU 258 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 2ddoA1 LEU 258 HG -0.11 0.15 0.06 -0.04 1.64 1.70 2ddoA1 LEU 258 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 2ddoA1 LEU 258 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2ddoA1 ARG 259 H -0.03 0.56 -0.26 -0.55 8.46 8.18 2ddoA1 ARG 259 HA -0.04 0.05 0.44 -0.75 4.34 4.04 2ddoA1 ARG 259 HB2 -0.04 0.24 0.13 -0.04 1.90 2.19 2ddoA1 ARG 259 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 2ddoA1 ARG 259 HG2 -0.04 0.00 0.02 -0.04 1.67 1.61 2ddoA1 ARG 259 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 2ddoA1 ARG 259 HD2 -0.01 -0.02 -0.15 -0.04 3.22 3.00 2ddoA1 ARG 259 HD3 -0.01 -0.14 -0.13 -0.04 3.22 2.90 2ddoA1 VAL 260 H 0.03 0.50 -0.23 -0.55 8.24 7.99 2ddoA1 VAL 260 HA 0.03 -0.02 0.30 -0.75 4.13 3.68 2ddoA1 VAL 260 HB 0.07 0.18 0.10 -0.04 2.12 2.43 2ddoA1 VAL 260 HG13 0.05 -0.04 -0.13 -0.04 0.97 0.81 2ddoA1 VAL 260 HG23 0.18 0.09 0.02 -0.04 0.95 1.19 2ddoA1 LEU 261 H -0.08 0.45 -0.29 -0.55 8.37 7.91 2ddoA1 LEU 261 HA -0.03 -0.03 0.39 -0.75 4.35 3.92 2ddoA1 LEU 261 HB2 -0.24 0.12 0.14 -0.04 1.64 1.61 2ddoA1 LEU 261 HB3 -0.10 0.15 0.14 -0.04 1.64 1.78 2ddoA1 LEU 261 HG -0.03 0.00 -0.06 -0.04 1.64 1.52 2ddoA1 LEU 261 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 2ddoA1 LEU 261 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.69 2ddoA1 GLU 262 H -0.04 0.66 -0.24 -0.55 8.60 8.44 2ddoA1 GLU 262 HA -0.00 -0.04 0.36 -0.75 4.29 3.86 2ddoA1 GLU 262 HB2 -0.03 0.08 0.18 -0.04 2.09 2.28 2ddoA1 GLU 262 HB3 -0.02 0.15 0.28 -0.04 1.99 2.36 2ddoA1 GLU 262 HG2 -0.03 -0.03 -0.18 -0.04 2.34 2.05 2ddoA1 GLU 262 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.23 2ddoA1 VAL 263 H 0.01 0.82 0.07 -0.55 8.24 8.59 2ddoA1 VAL 263 HA 0.08 0.07 0.38 -0.75 4.13 3.91 2ddoA1 VAL 263 HB 0.03 0.03 0.07 -0.04 2.12 2.21 2ddoA1 VAL 263 HG13 0.04 0.01 -0.19 -0.04 0.97 0.78 2ddoA1 VAL 263 HG23 0.02 0.09 -0.02 -0.04 0.95 0.99 2ddoA1 MET 264 H 0.02 0.61 -0.28 -0.55 8.47 8.29 2ddoA1 MET 264 HA 0.02 -0.06 0.43 -0.75 4.52 4.15 2ddoA1 MET 264 HB2 0.01 0.19 0.12 -0.04 2.15 2.44 2ddoA1 MET 264 HB3 0.01 -0.09 -0.02 -0.04 2.03 1.90 2ddoA1 MET 264 HG2 0.00 -0.12 -0.01 -0.04 2.63 2.46 2ddoA1 MET 264 HG3 0.01 0.19 0.05 -0.04 2.56 2.77 2ddoA1 MET 264 HE3 0.01 0.07 -0.12 -0.04 2.10 2.02 2ddoA1 ARG 265 H 0.04 0.62 -0.11 -0.55 8.46 8.46 2ddoA1 ARG 265 HA 0.04 -0.03 0.47 -0.75 4.34 4.07 2ddoA1 ARG 265 HB2 0.05 0.26 0.23 -0.04 1.90 2.40 2ddoA1 ARG 265 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 2ddoA1 ARG 265 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 2ddoA1 ARG 265 HG3 0.02 0.10 0.04 -0.04 1.67 1.78 2ddoA1 ARG 265 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2ddoA1 ARG 265 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2ddoA1 TYR 266 H 0.16 0.50 -0.12 -0.55 8.29 8.28 2ddoA1 TYR 266 HA 0.03 0.02 0.42 -0.75 4.56 4.28 2ddoA1 TYR 266 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.07 2ddoA1 TYR 266 HB3 -0.02 0.17 0.16 -0.04 2.98 3.25 2ddoA1 TYR 266 HD2 -0.01 0.12 -0.03 -0.04 7.15 7.19 2ddoA1 TYR 266 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 2ddoA1 THR 267 H 0.04 0.53 -0.11 -0.55 8.28 8.19 2ddoA1 THR 267 HA -0.16 0.05 0.33 -0.75 4.39 3.86 2ddoA1 THR 267 HB -0.01 0.05 0.12 -0.04 4.32 4.44 2ddoA1 THR 267 HG23 -0.03 0.03 -0.36 -0.04 1.22 0.82 2ddoA1 GLN 268 H 0.01 0.72 -0.06 -0.55 8.47 8.60 2ddoA1 GLN 268 HA 0.00 0.00 0.42 -0.75 4.36 4.03 2ddoA1 GLN 268 HB2 0.02 0.09 0.18 -0.04 2.15 2.39 2ddoA1 GLN 268 HB3 0.01 -0.04 0.01 -0.04 2.02 1.95 2ddoA1 GLN 268 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 2ddoA1 GLN 268 HG3 0.01 0.16 0.08 -0.04 2.39 2.60 2ddoA1 GLN 268 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.79 2ddoA1 GLN 268 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2ddoA1 GLN 269 H 0.02 0.65 -0.18 -0.55 8.47 8.42 2ddoA1 GLN 269 HA 0.01 -0.04 0.40 -0.75 4.36 3.99 2ddoA1 GLN 269 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 2ddoA1 GLN 269 HB3 0.07 0.13 0.20 -0.04 2.02 2.38 2ddoA1 GLN 269 HG2 0.05 0.01 -0.16 -0.04 2.40 2.26 2ddoA1 GLN 269 HG3 0.05 -0.07 0.04 -0.04 2.39 2.37 2ddoA1 GLN 269 HE21 0.29 -0.04 -0.03 -0.04 6.97 7.15 2ddoA1 GLN 269 HE22 0.18 0.02 -0.08 -0.04 7.69 7.77 2ddoA1 HIS 270 H -0.02 0.39 -0.51 -0.55 8.41 7.73 2ddoA1 HIS 270 HA -0.12 -0.01 0.41 -0.75 4.63 4.16 2ddoA1 HIS 270 HB2 -0.45 0.23 0.12 -0.04 3.26 3.13 2ddoA1 HIS 270 HB3 -0.19 0.00 -0.02 -0.04 3.20 2.95 2ddoA1 HIS 270 HD2 -0.09 -0.03 -0.04 -0.04 6.97 6.76 2ddoA1 HIS 270 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 2ddoA1 GLU 271 H -0.01 0.55 -0.65 -0.55 8.60 7.95 2ddoA1 GLU 271 HA -0.00 -0.00 0.36 -0.75 4.29 3.89 2ddoA1 GLU 271 HB2 -0.06 0.15 -0.04 -0.04 2.09 2.10 2ddoA1 GLU 271 HB3 -0.02 -0.13 0.19 -0.04 1.99 2.00 2ddoA1 GLU 271 HG2 -0.04 0.19 -0.11 -0.04 2.34 2.34 2ddoA1 GLU 271 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.16 2ddoA1 SER 272 H 0.02 0.33 -0.01 -0.55 8.46 8.25 2ddoA1 SER 272 HA 0.05 0.15 0.81 -0.75 4.49 4.74 2ddoA1 SER 272 HB2 0.11 0.16 -0.17 -0.04 3.95 4.00 2ddoA1 SER 272 HB3 0.01 0.05 -0.07 -0.04 3.93 3.89 2ddoA1 ASP 273 H 0.07 0.16 0.10 -0.55 8.40 8.18 2ddoA1 ASP 273 HA 0.02 0.22 0.84 -0.75 4.63 4.97 2ddoA1 ASP 273 HB2 0.14 -0.00 0.05 -0.04 2.71 2.86 2ddoA1 ASP 273 HB3 0.07 -0.03 0.15 -0.04 2.70 2.84 2ddoA1 GLU 274 H 0.02 0.23 -0.12 -0.55 8.60 8.18 2ddoA1 GLU 274 HA -0.01 0.05 0.79 -0.75 4.29 4.37 2ddoA1 GLU 274 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 2ddoA1 GLU 274 HB3 -0.13 0.04 -0.01 -0.04 1.99 1.86 2ddoA1 GLU 274 HG2 0.13 0.02 -0.33 -0.04 2.34 2.12 2ddoA1 GLU 274 HG3 -0.33 0.01 -0.05 -0.04 2.34 1.94 2ddoA1 LEU 275 H -0.04 0.05 0.09 -0.55 8.37 7.93 2ddoA1 LEU 275 HA -0.03 0.06 0.26 -0.75 4.35 3.88 2ddoA1 LEU 275 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.60 2ddoA1 LEU 275 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 2ddoA1 LEU 275 HG -0.02 0.01 0.04 -0.04 1.64 1.64 2ddoA1 LEU 275 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 2ddoA1 LEU 275 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.71 2ddoA1 ILE 276 H -0.02 0.23 0.05 -0.55 8.25 7.96 2ddoA1 ILE 276 HA -0.05 0.10 0.69 -0.75 4.18 4.16 2ddoA1 ILE 276 HB -0.25 -0.02 -0.01 -0.04 1.89 1.56 2ddoA1 ILE 276 HG12 -0.13 0.03 -0.08 -0.04 1.49 1.26 2ddoA1 ILE 276 HG13 -0.13 0.10 -0.60 -0.04 1.21 0.54 2ddoA1 ILE 276 HG23 -0.16 0.02 -0.17 -0.04 0.93 0.58 2ddoA1 ILE 276 HD13 -0.39 -0.01 -0.07 -0.04 0.88 0.37 2ddoA1 LEU 277 H 0.01 0.13 0.01 -0.55 8.37 7.97 2ddoA1 LEU 277 HA 0.04 0.09 0.50 -0.75 4.35 4.23 2ddoA1 LEU 277 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 2ddoA1 LEU 277 HB3 -0.00 0.15 -0.07 -0.04 1.64 1.67 2ddoA1 LEU 277 HG -0.00 -0.07 -0.05 -0.04 1.64 1.49 2ddoA1 LEU 277 HD13 -0.01 0.03 -0.20 -0.04 0.93 0.72 2ddoA1 LEU 277 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2ddoA1 PRO 278 HA -0.18 0.12 0.59 -0.51 4.44 4.46 2ddoA1 PRO 278 HB2 -0.48 0.08 0.04 -0.04 2.28 1.89 2ddoA1 PRO 278 HB3 -1.23 -0.01 0.06 -0.04 2.02 0.80 2ddoA1 PRO 278 HG2 -0.11 0.05 -0.09 -0.04 2.03 1.84 2ddoA1 PRO 278 HG3 -0.10 -0.03 -0.03 -0.04 2.03 1.83 2ddoA1 PRO 278 HD2 0.02 -0.04 0.23 -0.04 3.68 3.85 2ddoA1 PRO 278 HD3 0.21 0.36 0.29 -0.04 3.65 4.46 2ddoA1 PRO 279 HA -0.06 0.04 0.42 -0.51 4.44 4.34 2ddoA1 PRO 279 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.19 2ddoA1 PRO 279 HB3 -0.05 0.04 0.06 -0.04 2.02 2.03 2ddoA1 PRO 279 HG2 -0.07 0.02 0.06 -0.04 2.03 2.01 2ddoA1 PRO 279 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 2ddoA1 PRO 279 HD2 -0.22 0.07 0.18 -0.04 3.68 3.67 2ddoA1 PRO 279 HD3 -0.12 0.15 0.16 -0.04 3.65 3.80 2ddoA1 LEU 280 H -0.04 0.14 0.07 -0.55 8.37 7.99 2ddoA1 LEU 280 HA -0.05 0.11 0.20 -0.75 4.35 3.86 2ddoA1 LEU 280 HB2 -0.04 0.00 0.10 -0.04 1.64 1.67 2ddoA1 LEU 280 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 2ddoA1 LEU 280 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 2ddoA1 LEU 280 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 2ddoA1 LEU 280 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78