============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 3.867 41.640 137.652 -99.200 -91.000 HIS 11 0.900 4.892 32.592 146.193 -99.200 -91.000 TRP 30 1.040 2.870 43.159 144.560 -99.200 -91.000 TRP6 30 1.020 3.958 41.439 143.356 -99.200 -91.000 TRP 41 1.040 19.530 40.621 142.913 -99.200 -91.000 TRP6 41 1.020 21.706 41.462 143.204 -99.200 -91.000 PHE 47 1.000 20.994 31.827 139.437 -99.200 -91.000 HIS 49 0.900 19.710 34.378 147.413 -99.200 -91.000 PHE 67 1.000 13.541 29.281 137.167 -99.200 -91.000 PHE 73 1.000 10.459 27.581 131.905 -99.200 -91.000 TRP 75 1.040 6.278 36.411 137.392 -99.200 -91.000 TRP6 75 1.020 8.104 36.165 138.860 -99.200 -91.000 TRP 82 1.040 12.196 29.707 143.058 -99.200 -91.000 TRP6 82 1.020 11.157 31.825 142.929 -99.200 -91.000 TYR 83 0.840 5.151 23.094 146.935 -99.200 -91.000 PHE 89 1.000 11.208 20.249 154.079 -99.200 -91.000 TYR 91 0.840 6.712 19.627 159.383 -99.200 -91.000 HIS 104 0.900 15.933 28.698 145.606 -99.200 -91.000 TYR 105 0.840 8.815 22.926 150.697 -99.200 -91.000 TRP 110 1.040 9.628 31.362 157.575 -99.200 -91.000 TRP6 110 1.020 11.048 29.546 158.067 -99.200 -91.000 TYR 111 0.840 6.103 30.848 161.280 -99.200 -91.000 TYR 114 0.840 2.892 39.960 157.220 -99.200 -91.000 TYR 128 0.840 14.065 35.264 128.626 -99.200 -91.000 TYR 130 0.840 11.435 34.507 135.248 -99.200 -91.000 TYR 134 0.840 9.378 34.530 148.944 -99.200 -91.000 TYR 148 0.840 4.122 23.479 157.042 -99.200 -91.000 PHE 176 1.000 18.135 41.982 171.526 -99.200 -91.000 TRP 192 1.040 16.433 44.696 179.282 -99.200 -91.000 TRP6 192 1.020 16.627 42.945 177.713 -99.200 -91.000 PHE 202 1.000 3.584 45.574 174.487 -99.200 -91.000 HIS 204 0.900 1.253 37.626 175.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddaB1 LYS 4 HA -0.00 0.00 0.16 -0.75 4.32 3.73 2ddaB1 LYS 4 HB2 -0.05 -0.08 0.13 -0.04 1.87 1.83 2ddaB1 LYS 4 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.75 2ddaB1 LYS 4 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 2ddaB1 LYS 4 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2ddaB1 LYS 4 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 2ddaB1 LYS 4 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 2ddaB1 LYS 4 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2ddaB1 LYS 4 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2ddaB1 ASN 5 H -0.07 0.08 0.11 -0.55 8.53 8.10 2ddaB1 ASN 5 HA 0.03 0.18 0.77 -0.75 4.76 4.99 2ddaB1 ASN 5 HB2 -0.04 0.03 0.17 -0.04 2.88 3.00 2ddaB1 ASN 5 HB3 -0.08 0.08 0.13 -0.04 2.79 2.89 2ddaB1 ASN 5 HD21 -0.64 0.03 0.02 -0.04 7.03 6.40 2ddaB1 ASN 5 HD22 -0.36 0.08 0.05 -0.04 7.74 7.47 2ddaB1 TYR 6 H 0.28 0.20 0.17 -0.55 8.29 8.39 2ddaB1 TYR 6 HA 0.01 0.10 0.25 -0.75 4.56 4.16 2ddaB1 TYR 6 HB2 0.09 -0.01 0.08 -0.04 3.06 3.18 2ddaB1 TYR 6 HB3 0.15 0.08 0.16 -0.04 2.98 3.33 2ddaB1 TYR 6 HD2 -0.22 -0.02 -0.00 -0.04 7.15 6.87 2ddaB1 TYR 6 HE2 0.06 0.10 0.04 -0.04 6.85 7.01 2ddaB1 GLN 7 H -1.18 0.10 -0.23 -0.55 8.47 6.61 2ddaB1 GLN 7 HA -1.27 0.05 0.33 -0.75 4.36 2.72 2ddaB1 GLN 7 HB2 -1.02 0.02 0.05 -0.04 2.15 1.16 2ddaB1 GLN 7 HB3 -2.02 0.04 0.05 -0.04 2.02 0.05 2ddaB1 GLN 7 HG2 -2.58 0.03 0.06 -0.04 2.40 -0.13 2ddaB1 GLN 7 HG3 -2.02 -0.07 0.08 -0.04 2.39 0.34 2ddaB1 GLN 7 HE21 -0.14 0.03 0.03 -0.04 6.97 6.84 2ddaB1 GLN 7 HE22 -0.25 0.03 0.05 -0.04 7.69 7.47 2ddaB1 LYS 8 H -0.36 0.23 -0.18 -0.55 8.42 7.56 2ddaB1 LYS 8 HA -0.13 0.08 0.52 -0.75 4.32 4.04 2ddaB1 LYS 8 HB2 -0.16 -0.08 0.09 -0.04 1.87 1.68 2ddaB1 LYS 8 HB3 -0.11 0.17 0.03 -0.04 1.79 1.85 2ddaB1 LYS 8 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.37 2ddaB1 LYS 8 HG3 -0.06 -0.00 0.05 -0.04 1.46 1.40 2ddaB1 LYS 8 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.57 2ddaB1 LYS 8 HD3 -0.05 0.10 -0.02 -0.04 1.68 1.67 2ddaB1 LYS 8 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2ddaB1 LYS 8 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2ddaB1 GLU 9 H -0.10 0.30 -0.26 -0.55 8.60 8.00 2ddaB1 GLU 9 HA 0.02 0.10 0.44 -0.75 4.29 4.09 2ddaB1 GLU 9 HB2 0.05 0.11 -0.04 -0.04 2.09 2.16 2ddaB1 GLU 9 HB3 0.09 0.06 0.13 -0.04 1.99 2.23 2ddaB1 GLU 9 HG2 0.11 -0.04 -0.15 -0.04 2.34 2.23 2ddaB1 GLU 9 HG3 0.07 0.09 -0.03 -0.04 2.34 2.43 2ddaB1 ILE 10 H -0.05 0.68 -0.03 -0.55 8.25 8.30 2ddaB1 ILE 10 HA 0.17 -0.00 0.28 -0.75 4.18 3.88 2ddaB1 ILE 10 HB 0.06 0.05 0.12 -0.04 1.89 2.08 2ddaB1 ILE 10 HG12 -0.31 -0.01 -0.07 -0.04 1.49 1.06 2ddaB1 ILE 10 HG13 -0.21 0.02 0.00 -0.04 1.21 0.98 2ddaB1 ILE 10 HG23 0.14 0.00 -0.22 -0.04 0.93 0.81 2ddaB1 ILE 10 HD13 -1.05 -0.03 -0.13 -0.04 0.88 -0.37 2ddaB1 VAL 11 H 0.07 0.53 -0.05 -0.55 8.24 8.23 2ddaB1 VAL 11 HA 0.13 0.04 0.33 -0.75 4.13 3.87 2ddaB1 VAL 11 HB 0.04 0.02 0.16 -0.04 2.12 2.30 2ddaB1 VAL 11 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 2ddaB1 VAL 11 HG23 0.25 -0.02 -0.01 -0.04 0.95 1.13 2ddaB1 ASP 12 H 0.04 0.57 -0.26 -0.55 8.40 8.20 2ddaB1 ASP 12 HA 0.05 0.05 0.43 -0.75 4.63 4.41 2ddaB1 ASP 12 HB2 0.02 0.10 0.15 -0.04 2.71 2.95 2ddaB1 ASP 12 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.61 2ddaB1 LYS 13 H 0.09 0.57 -0.16 -0.55 8.42 8.36 2ddaB1 LYS 13 HA 0.02 0.01 0.45 -0.75 4.32 4.05 2ddaB1 LYS 13 HB2 0.06 -0.01 0.10 -0.04 1.87 1.98 2ddaB1 LYS 13 HB3 0.10 0.06 0.13 -0.04 1.79 2.04 2ddaB1 LYS 13 HG2 0.00 -0.11 0.01 -0.04 1.46 1.32 2ddaB1 LYS 13 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.18 2ddaB1 LYS 13 HD2 -0.04 0.02 0.06 -0.04 1.69 1.68 2ddaB1 LYS 13 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 2ddaB1 LYS 13 HE2 -0.06 0.13 0.02 -0.04 2.99 3.05 2ddaB1 LYS 13 HE3 -0.10 0.01 -0.07 -0.04 2.99 2.79 2ddaB1 HIS 14 H 0.26 0.60 -0.11 -0.55 8.41 8.62 2ddaB1 HIS 14 HA 0.13 0.01 0.40 -0.75 4.63 4.41 2ddaB1 HIS 14 HB2 0.11 0.06 0.12 -0.04 3.26 3.52 2ddaB1 HIS 14 HB3 0.14 0.10 -0.04 -0.04 3.20 3.35 2ddaB1 HIS 14 HD2 0.33 0.26 0.04 -0.04 6.97 7.55 2ddaB1 HIS 14 HE1 0.42 -0.12 -0.11 -0.04 7.75 7.89 2ddaB1 ASN 15 H 0.15 0.58 -0.05 -0.55 8.53 8.67 2ddaB1 ASN 15 HA 0.09 0.06 0.44 -0.75 4.76 4.60 2ddaB1 ASN 15 HB2 0.06 0.02 0.15 -0.04 2.88 3.07 2ddaB1 ASN 15 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 2ddaB1 ASN 15 HD21 0.07 0.48 0.17 -0.04 7.03 7.70 2ddaB1 ASN 15 HD22 0.06 -0.10 -0.00 -0.04 7.74 7.65 2ddaB1 ALA 16 H 0.04 0.65 -0.22 -0.55 8.40 8.31 2ddaB1 ALA 16 HA -0.00 0.02 0.48 -0.75 4.34 4.08 2ddaB1 ALA 16 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 2ddaB1 LEU 17 H -0.03 0.54 -0.15 -0.55 8.37 8.18 2ddaB1 LEU 17 HA -0.17 -0.01 0.39 -0.75 4.35 3.81 2ddaB1 LEU 17 HB2 -0.04 0.18 0.13 -0.04 1.64 1.87 2ddaB1 LEU 17 HB3 -0.24 -0.06 -0.06 -0.04 1.64 1.23 2ddaB1 LEU 17 HG -0.17 0.12 0.03 -0.04 1.64 1.58 2ddaB1 LEU 17 HD13 -0.11 -0.04 -0.15 -0.04 0.93 0.58 2ddaB1 LEU 17 HD23 -0.78 -0.03 -0.05 -0.04 0.89 -0.01 2ddaB1 ARG 18 H 0.05 0.59 -0.09 -0.55 8.46 8.46 2ddaB1 ARG 18 HA 0.05 -0.02 0.31 -0.75 4.34 3.93 2ddaB1 ARG 18 HB2 0.07 -0.01 0.09 -0.04 1.90 2.01 2ddaB1 ARG 18 HB3 0.04 -0.04 -0.05 -0.04 1.80 1.72 2ddaB1 ARG 18 HG2 0.13 -0.06 0.02 -0.04 1.67 1.72 2ddaB1 ARG 18 HG3 0.15 0.10 0.05 -0.04 1.67 1.93 2ddaB1 ARG 18 HD2 0.25 0.04 -0.04 -0.04 3.22 3.42 2ddaB1 ARG 18 HD3 0.16 -0.17 -0.24 -0.04 3.22 2.93 2ddaB1 ARG 19 H 0.00 0.49 -0.27 -0.55 8.46 8.14 2ddaB1 ARG 19 HA -0.03 0.13 0.56 -0.75 4.34 4.25 2ddaB1 ARG 19 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 2ddaB1 ARG 19 HB3 0.00 0.12 0.11 -0.04 1.80 2.00 2ddaB1 ARG 19 HG2 -0.01 0.10 -0.20 -0.04 1.67 1.52 2ddaB1 ARG 19 HG3 -0.01 -0.13 -0.10 -0.04 1.67 1.38 2ddaB1 ARG 19 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 2ddaB1 ARG 19 HD3 -0.00 -0.16 -0.04 -0.04 3.22 2.98 2ddaB1 SER 20 H -0.01 0.33 -0.48 -0.55 8.46 7.76 2ddaB1 SER 20 HA -0.01 0.15 0.86 -0.75 4.49 4.74 2ddaB1 SER 20 HB2 0.00 -0.10 0.12 -0.04 3.95 3.93 2ddaB1 SER 20 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2ddaB1 VAL 21 H -0.03 0.24 -0.25 -0.55 8.24 7.65 2ddaB1 VAL 21 HA 0.15 -0.03 0.32 -0.75 4.13 3.81 2ddaB1 VAL 21 HB 0.00 -0.01 -0.07 -0.04 2.12 2.00 2ddaB1 VAL 21 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 2ddaB1 VAL 21 HG23 -0.45 0.01 -0.01 -0.04 0.95 0.46 2ddaB1 LYS 22 H 0.15 0.18 0.16 -0.55 8.42 8.35 2ddaB1 LYS 22 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 2ddaB1 LYS 22 HB2 0.06 0.08 0.04 -0.04 1.87 2.02 2ddaB1 LYS 22 HB3 0.07 -0.03 0.04 -0.04 1.79 1.83 2ddaB1 LYS 22 HG2 0.03 -0.05 0.02 -0.04 1.46 1.41 2ddaB1 LYS 22 HG3 0.02 -0.12 0.09 -0.04 1.46 1.41 2ddaB1 LYS 22 HD2 0.02 0.23 -0.15 -0.04 1.69 1.74 2ddaB1 LYS 22 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 2ddaB1 LYS 22 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.94 2ddaB1 LYS 22 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2ddaB1 PRO 23 HA -0.00 0.02 0.34 -0.51 4.44 4.29 2ddaB1 PRO 23 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.11 2ddaB1 PRO 23 HB3 -0.08 0.00 0.09 -0.04 2.02 2.00 2ddaB1 PRO 23 HG2 -0.78 0.03 -0.01 -0.04 2.03 1.23 2ddaB1 PRO 23 HG3 -0.47 0.01 0.08 -0.04 2.03 1.61 2ddaB1 PRO 23 HD2 0.10 0.10 0.23 -0.04 3.68 4.06 2ddaB1 PRO 23 HD3 0.06 0.06 0.30 -0.04 3.65 4.04 2ddaB1 THR 24 H -0.03 0.02 0.12 -0.55 8.28 7.85 2ddaB1 THR 24 HA -0.07 0.30 0.31 -0.75 4.39 4.17 2ddaB1 THR 24 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 2ddaB1 THR 24 HG23 -0.04 0.04 0.01 -0.04 1.22 1.19 2ddaB1 ALA 25 H -0.17 0.23 0.20 -0.55 8.40 8.11 2ddaB1 ALA 25 HA -0.03 0.20 0.73 -0.75 4.34 4.48 2ddaB1 ALA 25 HB3 -0.44 -0.01 0.09 -0.04 1.41 1.01 2ddaB1 ARG 26 H 0.02 0.79 0.26 -0.55 8.46 8.98 2ddaB1 ARG 26 HA -0.01 0.12 0.77 -0.75 4.34 4.47 2ddaB1 ARG 26 HB2 -0.00 0.09 -0.09 -0.04 1.90 1.86 2ddaB1 ARG 26 HB3 0.01 0.07 -0.35 -0.04 1.80 1.48 2ddaB1 ARG 26 HG2 -0.01 -0.01 -0.32 -0.04 1.67 1.30 2ddaB1 ARG 26 HG3 -0.00 -0.12 -0.26 -0.04 1.67 1.25 2ddaB1 ARG 26 HD2 -0.01 0.05 -0.24 -0.04 3.22 2.98 2ddaB1 ARG 26 HD3 -0.01 -0.03 -0.14 -0.04 3.22 2.99 2ddaB1 ASN 27 H 0.01 0.12 0.02 -0.55 8.53 8.14 2ddaB1 ASN 27 HA 0.03 0.18 0.75 -0.75 4.76 4.98 2ddaB1 ASN 27 HB2 0.10 0.05 0.11 -0.04 2.88 3.10 2ddaB1 ASN 27 HB3 0.00 0.03 -0.17 -0.04 2.79 2.61 2ddaB1 ASN 27 HD21 -0.56 -0.06 0.03 -0.04 7.03 6.39 2ddaB1 ASN 27 HD22 -0.26 0.09 -0.00 -0.04 7.74 7.52 2ddaB1 MET 28 H -0.01 0.07 -0.13 -0.55 8.47 7.85 2ddaB1 MET 28 HA 0.09 0.09 0.61 -0.75 4.52 4.56 2ddaB1 MET 28 HB2 -0.14 -0.10 0.09 -0.04 2.15 1.96 2ddaB1 MET 28 HB3 -0.06 0.02 0.13 -0.04 2.03 2.08 2ddaB1 MET 28 HG2 -0.05 0.16 -0.11 -0.04 2.63 2.59 2ddaB1 MET 28 HG3 0.02 0.13 -0.38 -0.04 2.56 2.29 2ddaB1 MET 28 HE3 -0.25 0.00 0.02 -0.04 2.10 1.84 2ddaB1 LEU 29 H 0.08 0.46 0.25 -0.55 8.37 8.61 2ddaB1 LEU 29 HA 0.03 0.04 0.39 -0.75 4.35 4.05 2ddaB1 LEU 29 HB2 0.09 0.20 -0.00 -0.04 1.64 1.88 2ddaB1 LEU 29 HB3 0.05 0.08 -0.11 -0.04 1.64 1.61 2ddaB1 LEU 29 HG 0.05 0.06 -0.04 -0.04 1.64 1.66 2ddaB1 LEU 29 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 2ddaB1 LEU 29 HD23 -0.05 -0.05 -0.29 -0.04 0.89 0.46 2ddaB1 GLN 30 H 0.02 0.64 0.27 -0.55 8.47 8.85 2ddaB1 GLN 30 HA 0.05 -0.00 0.57 -0.75 4.36 4.23 2ddaB1 GLN 30 HB2 0.02 0.06 0.08 -0.04 2.15 2.28 2ddaB1 GLN 30 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 2ddaB1 GLN 30 HG2 0.05 0.16 -0.09 -0.04 2.40 2.48 2ddaB1 GLN 30 HG3 0.04 -0.04 0.09 -0.04 2.39 2.43 2ddaB1 GLN 30 HE21 0.02 -0.09 -0.02 -0.04 6.97 6.84 2ddaB1 GLN 30 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 2ddaB1 MET 31 H 0.08 0.05 0.20 -0.55 8.47 8.25 2ddaB1 MET 31 HA 0.11 0.27 0.76 -0.75 4.52 4.91 2ddaB1 MET 31 HB2 0.09 -0.09 0.06 -0.04 2.15 2.16 2ddaB1 MET 31 HB3 0.02 -0.11 -0.13 -0.04 2.03 1.76 2ddaB1 MET 31 HG2 0.10 0.26 -0.03 -0.04 2.63 2.92 2ddaB1 MET 31 HG3 0.13 0.06 -0.04 -0.04 2.56 2.67 2ddaB1 MET 31 HE3 0.30 0.06 -0.09 -0.04 2.10 2.33 2ddaB1 LYS 32 H 0.06 0.66 0.33 -0.55 8.42 8.93 2ddaB1 LYS 32 HA 0.09 0.04 0.65 -0.75 4.32 4.35 2ddaB1 LYS 32 HB2 0.09 -0.13 0.18 -0.04 1.87 1.96 2ddaB1 LYS 32 HB3 0.08 0.09 -0.09 -0.04 1.79 1.83 2ddaB1 LYS 32 HG2 0.12 0.16 0.14 -0.04 1.46 1.84 2ddaB1 LYS 32 HG3 0.08 0.06 -0.06 -0.04 1.46 1.50 2ddaB1 LYS 32 HD2 0.07 -0.07 0.01 -0.04 1.69 1.66 2ddaB1 LYS 32 HD3 0.09 0.09 -0.03 -0.04 1.68 1.79 2ddaB1 LYS 32 HE2 0.19 0.03 0.00 -0.04 2.99 3.17 2ddaB1 LYS 32 HE3 0.08 -0.07 0.02 -0.04 2.99 2.98 2ddaB1 TRP 33 H 0.24 0.07 0.17 -0.55 7.97 7.90 2ddaB1 TRP 33 HA -0.12 0.23 0.59 -0.75 4.62 4.57 2ddaB1 TRP 33 HB2 -0.11 0.00 0.15 -0.04 3.23 3.23 2ddaB1 TRP 33 HB3 -0.08 -0.01 0.08 -0.04 3.23 3.18 2ddaB1 TRP 33 HD1 -0.07 -0.04 -0.16 -0.04 7.22 6.90 2ddaB1 TRP 33 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.08 2ddaB1 TRP 33 HE3 -0.19 0.08 0.02 -0.04 7.59 7.46 2ddaB1 TRP 33 HZ2 0.01 0.15 0.14 -0.04 7.44 7.70 2ddaB1 TRP 33 HZ3 -0.30 0.01 -0.02 -0.04 7.13 6.78 2ddaB1 TRP 33 HH2 -0.12 0.09 0.07 -0.04 7.19 7.19 2ddaB1 ASN 34 H -1.02 0.50 0.40 -0.55 8.53 7.87 2ddaB1 ASN 34 HA -0.08 0.13 0.73 -0.75 4.76 4.78 2ddaB1 ASN 34 HB2 -0.19 0.21 -0.07 -0.04 2.88 2.78 2ddaB1 ASN 34 HB3 -0.32 -0.06 -0.01 -0.04 2.79 2.36 2ddaB1 ASN 34 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.94 2ddaB1 ASN 34 HD22 -0.08 0.17 0.04 -0.04 7.74 7.83 2ddaB1 SER 35 H -0.01 0.24 0.15 -0.55 8.46 8.29 2ddaB1 SER 35 HA 0.09 0.07 0.30 -0.75 4.49 4.21 2ddaB1 SER 35 HB2 0.04 0.02 0.07 -0.04 3.95 4.05 2ddaB1 SER 35 HB3 0.11 0.06 0.05 -0.04 3.93 4.11 2ddaB1 ARG 36 H -0.04 0.11 0.01 -0.55 8.46 7.99 2ddaB1 ARG 36 HA -0.02 0.11 0.49 -0.75 4.34 4.16 2ddaB1 ARG 36 HB2 -0.06 -0.05 0.07 -0.04 1.90 1.81 2ddaB1 ARG 36 HB3 -0.06 0.13 -0.08 -0.04 1.80 1.75 2ddaB1 ARG 36 HG2 -0.03 0.03 0.03 -0.04 1.67 1.66 2ddaB1 ARG 36 HG3 -0.02 0.03 0.06 -0.04 1.67 1.71 2ddaB1 ARG 36 HD2 -0.01 0.05 0.01 -0.04 3.22 3.24 2ddaB1 ARG 36 HD3 -0.01 -0.11 0.05 -0.04 3.22 3.11 2ddaB1 ALA 37 H -0.17 0.05 -0.40 -0.55 8.40 7.33 2ddaB1 ALA 37 HA -0.14 0.12 0.26 -0.75 4.34 3.83 2ddaB1 ALA 37 HB3 -0.32 0.07 -0.12 -0.04 1.41 1.00 2ddaB1 ALA 38 H -0.37 0.60 0.05 -0.55 8.40 8.13 2ddaB1 ALA 38 HA -0.15 -0.02 0.05 -0.75 4.34 3.46 2ddaB1 ALA 38 HB3 -0.07 0.01 0.17 -0.04 1.41 1.48 2ddaB1 GLN 39 H -0.01 0.61 -0.24 -0.55 8.47 8.29 2ddaB1 GLN 39 HA 0.08 -0.01 0.52 -0.75 4.36 4.20 2ddaB1 GLN 39 HB2 0.02 0.08 0.18 -0.04 2.15 2.39 2ddaB1 GLN 39 HB3 0.04 -0.03 0.02 -0.04 2.02 2.02 2ddaB1 GLN 39 HG2 0.07 -0.04 0.03 -0.04 2.40 2.42 2ddaB1 GLN 39 HG3 0.07 0.07 0.04 -0.04 2.39 2.53 2ddaB1 GLN 39 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 2ddaB1 GLN 39 HE22 0.03 0.03 -0.01 -0.04 7.69 7.71 2ddaB1 ASN 40 H -0.01 0.61 -0.01 -0.55 8.53 8.58 2ddaB1 ASN 40 HA 0.05 0.02 0.63 -0.75 4.76 4.70 2ddaB1 ASN 40 HB2 -0.03 0.09 0.17 -0.04 2.88 3.06 2ddaB1 ASN 40 HB3 0.00 0.10 0.10 -0.04 2.79 2.95 2ddaB1 ASN 40 HD21 -0.04 0.16 -0.11 -0.04 7.03 7.00 2ddaB1 ASN 40 HD22 -0.07 -0.12 -0.22 -0.04 7.74 7.29 2ddaB1 ALA 41 H 0.03 0.47 -0.29 -0.55 8.40 8.07 2ddaB1 ALA 41 HA 0.19 0.02 0.37 -0.75 4.34 4.17 2ddaB1 ALA 41 HB3 0.10 0.05 -0.00 -0.04 1.41 1.51 2ddaB1 LYS 42 H 0.12 0.61 -0.08 -0.55 8.42 8.52 2ddaB1 LYS 42 HA 0.14 -0.04 0.45 -0.75 4.32 4.12 2ddaB1 LYS 42 HB2 0.13 -0.07 0.13 -0.04 1.87 2.02 2ddaB1 LYS 42 HB3 0.12 0.14 0.22 -0.04 1.79 2.23 2ddaB1 LYS 42 HG2 0.08 -0.02 -0.31 -0.04 1.46 1.17 2ddaB1 LYS 42 HG3 0.08 -0.07 -0.00 -0.04 1.46 1.44 2ddaB1 LYS 42 HD2 0.08 -0.10 0.10 -0.04 1.69 1.73 2ddaB1 LYS 42 HD3 0.08 0.23 0.10 -0.04 1.68 2.06 2ddaB1 LYS 42 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.93 2ddaB1 LYS 42 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 2ddaB1 ARG 43 H 0.12 0.43 -0.32 -0.55 8.46 8.13 2ddaB1 ARG 43 HA 0.08 -0.01 0.33 -0.75 4.34 3.99 2ddaB1 ARG 43 HB2 0.12 0.19 0.20 -0.04 1.90 2.37 2ddaB1 ARG 43 HB3 0.14 -0.03 -0.01 -0.04 1.80 1.86 2ddaB1 ARG 43 HG2 0.07 -0.05 0.04 -0.04 1.67 1.68 2ddaB1 ARG 43 HG3 0.07 0.05 0.06 -0.04 1.67 1.81 2ddaB1 ARG 43 HD2 0.08 -0.01 0.02 -0.04 3.22 3.27 2ddaB1 ARG 43 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 2ddaB1 TRP 44 H 0.32 0.46 -0.12 -0.55 7.97 8.08 2ddaB1 TRP 44 HA 0.04 0.02 0.43 -0.75 4.62 4.36 2ddaB1 TRP 44 HB2 0.05 0.05 0.10 -0.04 3.23 3.38 2ddaB1 TRP 44 HB3 0.08 0.05 0.11 -0.04 3.23 3.42 2ddaB1 TRP 44 HD1 0.12 -0.03 -0.12 -0.04 7.22 7.15 2ddaB1 TRP 44 HE1 0.06 0.37 0.02 -0.04 10.20 10.61 2ddaB1 TRP 44 HE3 0.03 0.01 -0.00 -0.04 7.59 7.59 2ddaB1 TRP 44 HZ2 0.02 -0.02 -0.49 -0.04 7.44 6.90 2ddaB1 TRP 44 HZ3 0.02 -0.03 -0.01 -0.04 7.13 7.07 2ddaB1 TRP 44 HH2 0.02 -0.03 -0.11 -0.04 7.19 7.04 2ddaB1 ALA 45 H 0.21 0.76 -0.07 -0.55 8.40 8.74 2ddaB1 ALA 45 HA -0.03 -0.03 0.30 -0.75 4.34 3.83 2ddaB1 ALA 45 HB3 0.12 0.01 -0.09 -0.04 1.41 1.40 2ddaB1 ASN 46 H -0.01 0.52 -0.30 -0.55 8.53 8.19 2ddaB1 ASN 46 HA -0.07 -0.01 0.33 -0.75 4.76 4.26 2ddaB1 ASN 46 HB2 -0.01 0.15 0.08 -0.04 2.88 3.06 2ddaB1 ASN 46 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 2ddaB1 ASN 46 HD21 0.03 -0.11 -0.01 -0.04 7.03 6.90 2ddaB1 ASN 46 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 2ddaB1 ARG 47 H -0.24 0.39 -0.36 -0.55 8.46 7.71 2ddaB1 ARG 47 HA -0.16 0.05 0.60 -0.75 4.34 4.07 2ddaB1 ARG 47 HB2 -0.79 0.09 0.05 -0.04 1.90 1.22 2ddaB1 ARG 47 HB3 -0.32 -0.08 0.08 -0.04 1.80 1.44 2ddaB1 ARG 47 HG2 -0.09 -0.06 -0.00 -0.04 1.67 1.48 2ddaB1 ARG 47 HG3 -0.14 0.27 0.14 -0.04 1.67 1.89 2ddaB1 ARG 47 HD2 0.18 -0.03 -0.04 -0.04 3.22 3.29 2ddaB1 ARG 47 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.07 2ddaB1 CYS 48 H -0.26 0.45 -0.32 -0.55 8.50 7.82 2ddaB1 CYS 48 HA -0.15 0.01 0.23 -0.75 4.58 3.91 2ddaB1 CYS 48 HB2 -0.12 0.12 -0.40 -0.04 2.97 2.53 2ddaB1 CYS 48 HB3 -0.11 -0.10 0.14 -0.04 2.97 2.87 2ddaB1 THR 49 H -0.37 0.22 -0.21 -0.55 8.28 7.38 2ddaB1 THR 49 HA -0.05 0.12 0.77 -0.75 4.39 4.48 2ddaB1 THR 49 HB -0.47 -0.01 -0.05 -0.04 4.32 3.75 2ddaB1 THR 49 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 2ddaB1 PHE 50 H 0.16 0.17 -0.00 -0.55 8.34 8.12 2ddaB1 PHE 50 HA 0.07 0.12 0.57 -0.75 4.62 4.63 2ddaB1 PHE 50 HB2 0.00 -0.00 -0.01 -0.04 3.15 3.09 2ddaB1 PHE 50 HB3 0.01 -0.00 0.15 -0.04 3.06 3.18 2ddaB1 PHE 50 HD2 0.06 0.03 -0.07 -0.04 7.28 7.25 2ddaB1 PHE 50 HE2 0.07 -0.01 -0.21 -0.04 7.38 7.19 2ddaB1 PHE 50 HZ 0.07 0.02 -0.07 -0.04 7.32 7.30 2ddaB1 ALA 51 H 0.23 0.61 0.21 -0.55 8.40 8.90 2ddaB1 ALA 51 HA -0.23 0.02 0.35 -0.75 4.34 3.72 2ddaB1 ALA 51 HB3 0.16 0.03 -0.11 -0.04 1.41 1.44 2ddaB1 HIS 52 H 0.03 0.09 0.07 -0.55 8.41 8.05 2ddaB1 HIS 52 HA -0.07 0.08 0.62 -0.75 4.63 4.51 2ddaB1 HIS 52 HB2 -0.11 -0.05 0.06 -0.04 3.26 3.12 2ddaB1 HIS 52 HB3 -0.21 0.19 -0.03 -0.04 3.20 3.11 2ddaB1 HIS 52 HD2 -0.07 -0.02 -0.01 -0.04 6.97 6.83 2ddaB1 HIS 52 HE1 0.01 0.12 -0.21 -0.04 7.75 7.62 2ddaB1 SER 53 H -0.75 0.08 0.07 -0.55 8.46 7.31 2ddaB1 SER 53 HA -2.24 0.12 0.57 -0.75 4.49 2.20 2ddaB1 SER 53 HB2 -0.69 0.06 -0.04 -0.04 3.95 3.24 2ddaB1 SER 53 HB3 -1.73 -0.00 0.04 -0.04 3.93 2.20 2ddaB1 PRO 54 HA -0.18 0.14 0.56 -0.51 4.44 4.45 2ddaB1 PRO 54 HB2 -0.11 -0.10 0.04 -0.04 2.28 2.06 2ddaB1 PRO 54 HB3 -0.09 0.03 0.08 -0.04 2.02 2.01 2ddaB1 PRO 54 HG2 -0.04 0.04 0.06 -0.04 2.03 2.04 2ddaB1 PRO 54 HG3 -0.09 0.08 0.06 -0.04 2.03 2.04 2ddaB1 PRO 54 HD2 -0.39 0.08 0.18 -0.04 3.68 3.51 2ddaB1 PRO 54 HD3 -0.47 0.25 0.17 -0.04 3.65 3.55 2ddaB1 PRO 55 HA -0.15 0.17 0.34 -0.51 4.44 4.29 2ddaB1 PRO 55 HB2 -0.10 -0.01 0.00 -0.04 2.28 2.14 2ddaB1 PRO 55 HB3 -0.12 0.06 0.07 -0.04 2.02 1.99 2ddaB1 PRO 55 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 2ddaB1 PRO 55 HG3 -0.15 0.09 0.09 -0.04 2.03 2.02 2ddaB1 PRO 55 HD2 -0.11 0.05 0.19 -0.04 3.68 3.78 2ddaB1 PRO 55 HD3 -0.15 0.21 0.23 -0.04 3.65 3.90 2ddaB1 ASN 56 H -0.09 0.08 -0.32 -0.55 8.53 7.66 2ddaB1 ASN 56 HA -0.06 0.09 0.42 -0.75 4.76 4.46 2ddaB1 ASN 56 HB2 -0.04 0.03 0.04 -0.04 2.88 2.87 2ddaB1 ASN 56 HB3 -0.05 -0.01 0.04 -0.04 2.79 2.74 2ddaB1 ASN 56 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 2ddaB1 ASN 56 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 2ddaB1 LYS 57 H -0.11 0.58 -0.40 -0.55 8.42 7.95 2ddaB1 LYS 57 HA -0.03 0.12 0.72 -0.75 4.32 4.38 2ddaB1 LYS 57 HB2 -0.13 0.10 0.02 -0.04 1.87 1.82 2ddaB1 LYS 57 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 2ddaB1 LYS 57 HG2 -0.01 -0.05 -0.17 -0.04 1.46 1.19 2ddaB1 LYS 57 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 2ddaB1 LYS 57 HD2 0.07 0.00 -0.00 -0.04 1.69 1.71 2ddaB1 LYS 57 HD3 0.07 -0.03 -0.02 -0.04 1.68 1.66 2ddaB1 LYS 57 HE2 0.28 0.00 -0.01 -0.04 2.99 3.21 2ddaB1 LYS 57 HE3 0.16 0.00 0.01 -0.04 2.99 3.13 2ddaB1 ARG 58 H -0.09 0.45 -0.46 -0.55 8.46 7.81 2ddaB1 ARG 58 HA -0.07 0.13 0.65 -0.75 4.34 4.30 2ddaB1 ARG 58 HB2 -0.10 -0.06 0.12 -0.04 1.90 1.82 2ddaB1 ARG 58 HB3 -0.10 0.01 -0.12 -0.04 1.80 1.56 2ddaB1 ARG 58 HG2 -0.17 0.01 -0.23 -0.04 1.67 1.24 2ddaB1 ARG 58 HG3 -0.14 0.05 0.10 -0.04 1.67 1.64 2ddaB1 ARG 58 HD2 -0.13 0.16 -0.14 -0.04 3.22 3.06 2ddaB1 ARG 58 HD3 -0.15 -0.07 -0.16 -0.04 3.22 2.79 2ddaB1 THR 59 H -0.06 0.19 -0.11 -0.55 8.28 7.75 2ddaB1 THR 59 HA -0.08 0.23 0.98 -0.75 4.39 4.77 2ddaB1 THR 59 HB -0.05 0.16 -0.07 -0.04 4.32 4.32 2ddaB1 THR 59 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.05 2ddaB1 VAL 60 H -0.08 0.55 -0.04 -0.55 8.24 8.13 2ddaB1 VAL 60 HA -0.06 0.11 0.76 -0.75 4.13 4.18 2ddaB1 VAL 60 HB -0.10 0.03 0.04 -0.04 2.12 2.05 2ddaB1 VAL 60 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 2ddaB1 VAL 60 HG23 -0.11 -0.00 -0.35 -0.04 0.95 0.44 2ddaB1 GLY 61 H -0.04 0.19 -0.10 -0.55 8.43 7.94 2ddaB1 GLY 61 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 2ddaB1 GLY 61 HA3 -0.03 -0.01 0.47 -0.51 4.01 3.93 2ddaB1 LYS 62 H -0.03 0.13 0.26 -0.55 8.42 8.23 2ddaB1 LYS 62 HA -0.03 0.07 0.37 -0.75 4.32 3.98 2ddaB1 LYS 62 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 2ddaB1 LYS 62 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 2ddaB1 LYS 62 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.46 2ddaB1 LYS 62 HG3 -0.03 0.04 0.12 -0.04 1.46 1.55 2ddaB1 LYS 62 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2ddaB1 LYS 62 HD3 -0.01 -0.03 -0.14 -0.04 1.68 1.46 2ddaB1 LYS 62 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 2ddaB1 LYS 62 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 2ddaB1 LEU 63 H -0.05 0.41 -0.25 -0.55 8.37 7.93 2ddaB1 LEU 63 HA -0.06 0.16 0.77 -0.75 4.35 4.48 2ddaB1 LEU 63 HB2 -0.10 -0.09 -0.02 -0.04 1.64 1.39 2ddaB1 LEU 63 HB3 -0.09 0.08 0.08 -0.04 1.64 1.67 2ddaB1 LEU 63 HG -0.05 -0.05 -0.00 -0.04 1.64 1.49 2ddaB1 LEU 63 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.68 2ddaB1 LEU 63 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.75 2ddaB1 ARG 64 H -0.07 0.14 0.21 -0.55 8.46 8.18 2ddaB1 ARG 64 HA -0.09 0.20 0.83 -0.75 4.34 4.52 2ddaB1 ARG 64 HB2 -0.08 0.00 0.11 -0.04 1.90 1.88 2ddaB1 ARG 64 HB3 -0.10 -0.07 0.09 -0.04 1.80 1.68 2ddaB1 ARG 64 HG2 -0.12 0.19 0.08 -0.04 1.67 1.78 2ddaB1 ARG 64 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 2ddaB1 ARG 64 HD2 -0.11 -0.05 -0.02 -0.04 3.22 3.01 2ddaB1 ARG 64 HD3 -0.13 -0.05 -0.09 -0.04 3.22 2.90 2ddaB1 CYS 65 H -0.11 0.57 0.29 -0.55 8.50 8.71 2ddaB1 CYS 65 HA -0.11 0.16 1.03 -0.75 4.58 4.90 2ddaB1 CYS 65 HB2 -0.11 0.10 0.05 -0.04 2.97 2.97 2ddaB1 CYS 65 HB3 -0.10 -0.08 -0.21 -0.04 2.97 2.54 2ddaB1 GLY 66 H -0.09 0.50 0.27 -0.55 8.43 8.56 2ddaB1 GLY 66 HA2 -0.19 0.14 0.65 -0.51 4.01 4.10 2ddaB1 GLY 66 HA3 -0.19 -0.08 0.43 -0.51 4.01 3.65 2ddaB1 GLU 67 H -0.16 0.21 0.17 -0.55 8.60 8.27 2ddaB1 GLU 67 HA 0.13 0.26 0.95 -0.75 4.29 4.88 2ddaB1 GLU 67 HB2 -0.05 0.10 -0.38 -0.04 2.09 1.72 2ddaB1 GLU 67 HB3 -0.02 -0.07 -0.02 -0.04 1.99 1.84 2ddaB1 GLU 67 HG2 0.25 -0.05 -0.27 -0.04 2.34 2.24 2ddaB1 GLU 67 HG3 0.13 0.11 -0.01 -0.04 2.34 2.53 2ddaB1 ASN 68 H 0.12 0.73 0.34 -0.55 8.53 9.18 2ddaB1 ASN 68 HA -0.02 0.11 0.74 -0.75 4.76 4.85 2ddaB1 ASN 68 HB2 -0.88 -0.03 0.09 -0.04 2.88 2.02 2ddaB1 ASN 68 HB3 -2.93 0.01 -0.04 -0.04 2.79 -0.20 2ddaB1 ASN 68 HD21 -0.28 0.20 -0.00 -0.04 7.03 6.91 2ddaB1 ASN 68 HD22 -0.44 -0.04 -0.08 -0.04 7.74 7.14 2ddaB1 ILE 69 H 0.08 0.21 0.14 -0.55 8.25 8.13 2ddaB1 ILE 69 HA 0.57 0.33 1.06 -0.75 4.18 5.39 2ddaB1 ILE 69 HB 0.48 0.03 -0.05 -0.04 1.89 2.31 2ddaB1 ILE 69 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.31 2ddaB1 ILE 69 HG13 0.28 -0.01 -0.03 -0.04 1.21 1.41 2ddaB1 ILE 69 HG23 0.26 0.03 -0.18 -0.04 0.93 0.99 2ddaB1 ILE 69 HD13 -0.52 0.01 -0.27 -0.04 0.88 0.06 2ddaB1 PHE 70 H 0.70 0.72 0.37 -0.55 8.34 9.57 2ddaB1 PHE 70 HA 0.29 0.12 0.74 -0.75 4.62 5.01 2ddaB1 PHE 70 HB2 0.16 0.03 -0.20 -0.04 3.15 3.10 2ddaB1 PHE 70 HB3 0.11 -0.08 0.04 -0.04 3.06 3.10 2ddaB1 PHE 70 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.97 2ddaB1 PHE 70 HE2 -0.19 -0.00 -0.11 -0.04 7.38 7.04 2ddaB1 PHE 70 HZ -0.45 -0.01 -0.09 -0.04 7.32 6.73 2ddaB1 MET 71 H -0.79 0.25 0.17 -0.55 8.47 7.56 2ddaB1 MET 71 HA -0.15 0.36 0.98 -0.75 4.52 4.96 2ddaB1 MET 71 HB2 -0.81 -0.03 -0.04 -0.04 2.15 1.23 2ddaB1 MET 71 HB3 -1.06 -0.03 0.07 -0.04 2.03 0.97 2ddaB1 MET 71 HG2 -0.27 -0.01 -0.19 -0.04 2.63 2.12 2ddaB1 MET 71 HG3 -0.18 0.07 -0.04 -0.04 2.56 2.37 2ddaB1 MET 71 HE3 -0.29 -0.00 -0.05 -0.04 2.10 1.72 2ddaB1 SER 72 H 0.01 0.62 0.33 -0.55 8.46 8.87 2ddaB1 SER 72 HA -0.14 0.13 0.65 -0.75 4.49 4.37 2ddaB1 SER 72 HB2 0.27 -0.12 0.12 -0.04 3.95 4.18 2ddaB1 SER 72 HB3 -0.04 0.05 -0.05 -0.04 3.93 3.85 2ddaB1 SER 73 H 0.04 0.13 0.14 -0.55 8.46 8.22 2ddaB1 SER 73 HA 0.10 0.19 0.28 -0.75 4.49 4.30 2ddaB1 SER 73 HB2 0.03 -0.00 0.15 -0.04 3.95 4.08 2ddaB1 SER 73 HB3 0.00 0.05 0.09 -0.04 3.93 4.04 2ddaB1 GLN 74 H 0.04 0.04 -0.10 -0.55 8.47 7.91 2ddaB1 GLN 74 HA -0.14 0.26 0.71 -0.75 4.36 4.43 2ddaB1 GLN 74 HB2 -0.39 -0.05 -0.05 -0.04 2.15 1.62 2ddaB1 GLN 74 HB3 -0.33 0.07 0.07 -0.04 2.02 1.80 2ddaB1 GLN 74 HG2 -0.04 -0.15 -0.30 -0.04 2.40 1.87 2ddaB1 GLN 74 HG3 -0.10 -0.02 -0.05 -0.04 2.39 2.18 2ddaB1 GLN 74 HE21 -0.07 -0.02 0.03 -0.04 6.97 6.87 2ddaB1 GLN 74 HE22 -0.15 -0.01 0.03 -0.04 7.69 7.52 2ddaB1 PRO 75 HA -0.40 0.07 0.48 -0.51 4.44 4.08 2ddaB1 PRO 75 HB2 -0.33 0.01 -0.09 -0.04 2.28 1.83 2ddaB1 PRO 75 HB3 -0.94 0.02 0.01 -0.04 2.02 1.07 2ddaB1 PRO 75 HG2 -0.35 0.01 0.02 -0.04 2.03 1.67 2ddaB1 PRO 75 HG3 -0.41 0.04 0.03 -0.04 2.03 1.65 2ddaB1 PRO 75 HD2 -0.40 0.08 0.17 -0.04 3.68 3.50 2ddaB1 PRO 75 HD3 -0.55 0.19 0.15 -0.04 3.65 3.40 2ddaB1 PHE 76 H 0.02 0.17 0.11 -0.55 8.34 8.08 2ddaB1 PHE 76 HA -0.18 0.24 0.78 -0.75 4.62 4.70 2ddaB1 PHE 76 HB2 -0.46 -0.04 -0.08 -0.04 3.15 2.53 2ddaB1 PHE 76 HB3 -0.37 0.01 -0.09 -0.04 3.06 2.56 2ddaB1 PHE 76 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 2ddaB1 PHE 76 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2ddaB1 PHE 76 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2ddaB1 PRO 77 HA -0.05 0.11 0.60 -0.51 4.44 4.59 2ddaB1 PRO 77 HB2 0.03 -0.09 0.01 -0.04 2.28 2.19 2ddaB1 PRO 77 HB3 0.01 0.13 0.09 -0.04 2.02 2.20 2ddaB1 PRO 77 HG2 -0.01 -0.13 0.08 -0.04 2.03 1.93 2ddaB1 PRO 77 HG3 0.01 0.15 0.05 -0.04 2.03 2.20 2ddaB1 PRO 77 HD2 0.17 0.12 0.19 -0.04 3.68 4.12 2ddaB1 PRO 77 HD3 -0.02 0.23 0.11 -0.04 3.65 3.93 2ddaB1 TRP 78 H 0.12 0.19 0.14 -0.55 7.97 7.88 2ddaB1 TRP 78 HA -0.13 0.09 0.31 -0.75 4.62 4.13 2ddaB1 TRP 78 HB2 0.09 -0.01 0.10 -0.04 3.23 3.36 2ddaB1 TRP 78 HB3 0.10 0.05 -0.12 -0.04 3.23 3.22 2ddaB1 TRP 78 HD1 0.16 -0.01 0.05 -0.04 7.22 7.37 2ddaB1 TRP 78 HE1 0.05 0.01 -0.05 -0.04 10.20 10.17 2ddaB1 TRP 78 HE3 0.02 -0.05 -0.02 -0.04 7.59 7.50 2ddaB1 TRP 78 HZ2 0.28 -0.06 -0.44 -0.04 7.44 7.18 2ddaB1 TRP 78 HZ3 0.31 0.03 -0.21 -0.04 7.13 7.22 2ddaB1 TRP 78 HH2 0.44 0.04 -0.23 -0.04 7.19 7.41 2ddaB1 SER 79 H 0.13 0.09 -0.35 -0.55 8.46 7.78 2ddaB1 SER 79 HA 0.06 0.10 0.38 -0.75 4.49 4.27 2ddaB1 SER 79 HB2 0.00 0.09 -0.02 -0.04 3.95 3.98 2ddaB1 SER 79 HB3 0.06 0.04 -0.01 -0.04 3.93 3.99 2ddaB1 GLY 80 H -0.09 0.24 -0.25 -0.55 8.43 7.78 2ddaB1 GLY 80 HA2 -0.18 0.09 0.53 -0.51 4.01 3.94 2ddaB1 GLY 80 HA3 -0.21 0.06 0.24 -0.51 4.01 3.60 2ddaB1 VAL 81 H -0.46 0.34 -0.29 -0.55 8.24 7.28 2ddaB1 VAL 81 HA -1.37 0.07 0.36 -0.75 4.13 2.43 2ddaB1 VAL 81 HB -0.59 0.13 0.05 -0.04 2.12 1.67 2ddaB1 VAL 81 HG13 -1.58 -0.01 -0.24 -0.04 0.97 -0.90 2ddaB1 VAL 81 HG23 -1.48 0.02 -0.19 -0.04 0.95 -0.75 2ddaB1 VAL 82 H -0.23 0.49 -0.07 -0.55 8.24 7.88 2ddaB1 VAL 82 HA 0.04 0.03 0.38 -0.75 4.13 3.83 2ddaB1 VAL 82 HB -0.02 0.06 -0.00 -0.04 2.12 2.11 2ddaB1 VAL 82 HG13 -0.23 0.01 -0.14 -0.04 0.97 0.57 2ddaB1 VAL 82 HG23 0.33 0.05 -0.03 -0.04 0.95 1.27 2ddaB1 GLN 83 H -0.16 0.39 -0.37 -0.55 8.47 7.79 2ddaB1 GLN 83 HA 0.03 0.08 0.48 -0.75 4.36 4.19 2ddaB1 GLN 83 HB2 -0.08 0.11 0.12 -0.04 2.15 2.25 2ddaB1 GLN 83 HB3 -0.13 0.09 0.05 -0.04 2.02 1.99 2ddaB1 GLN 83 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.26 2ddaB1 GLN 83 HG3 0.01 -0.03 -0.12 -0.04 2.39 2.21 2ddaB1 GLN 83 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.90 2ddaB1 GLN 83 HE22 0.16 -0.05 -0.03 -0.04 7.69 7.73 2ddaB1 ALA 84 H -0.35 0.31 -0.45 -0.55 8.40 7.36 2ddaB1 ALA 84 HA -0.06 0.04 0.35 -0.75 4.34 3.91 2ddaB1 ALA 84 HB3 -0.41 0.03 0.07 -0.04 1.41 1.06 2ddaB1 TRP 85 H -0.17 0.48 -0.12 -0.55 7.97 7.62 2ddaB1 TRP 85 HA 0.12 -0.01 0.49 -0.75 4.62 4.47 2ddaB1 TRP 85 HB2 0.12 0.12 0.07 -0.04 3.23 3.50 2ddaB1 TRP 85 HB3 0.19 -0.03 -0.20 -0.04 3.23 3.15 2ddaB1 TRP 85 HD1 -0.10 -0.02 -0.04 -0.04 7.22 7.02 2ddaB1 TRP 85 HE1 0.05 0.30 -0.25 -0.04 10.20 10.26 2ddaB1 TRP 85 HE3 0.28 0.06 -0.09 -0.04 7.59 7.79 2ddaB1 TRP 85 HZ2 0.35 0.02 -0.57 -0.04 7.44 7.20 2ddaB1 TRP 85 HZ3 0.48 -0.02 -0.16 -0.04 7.13 7.39 2ddaB1 TRP 85 HH2 0.55 -0.06 -0.29 -0.04 7.19 7.35 2ddaB1 TYR 86 H 0.38 0.60 -0.23 -0.55 8.29 8.49 2ddaB1 TYR 86 HA 0.36 -0.02 0.31 -0.75 4.56 4.45 2ddaB1 TYR 86 HB2 0.14 0.05 0.08 -0.04 3.06 3.29 2ddaB1 TYR 86 HB3 0.10 0.08 0.12 -0.04 2.98 3.23 2ddaB1 TYR 86 HD2 0.12 0.01 -0.17 -0.04 7.15 7.08 2ddaB1 TYR 86 HE2 0.14 0.03 -0.08 -0.04 6.85 6.89 2ddaB1 ASP 87 H 0.20 0.38 -0.48 -0.55 8.40 7.95 2ddaB1 ASP 87 HA 0.08 0.06 0.42 -0.75 4.63 4.43 2ddaB1 ASP 87 HB2 0.08 0.09 0.11 -0.04 2.71 2.94 2ddaB1 ASP 87 HB3 0.06 -0.08 0.12 -0.04 2.70 2.76 2ddaB1 GLU 88 H 0.15 0.46 -0.32 -0.55 8.60 8.34 2ddaB1 GLU 88 HA 0.08 0.05 0.61 -0.75 4.29 4.28 2ddaB1 GLU 88 HB2 0.19 0.01 0.08 -0.04 2.09 2.33 2ddaB1 GLU 88 HB3 0.13 0.02 0.18 -0.04 1.99 2.28 2ddaB1 GLU 88 HG2 0.20 0.01 0.13 -0.04 2.34 2.65 2ddaB1 GLU 88 HG3 0.28 0.21 0.16 -0.04 2.34 2.95 2ddaB1 ILE 89 H -0.27 0.51 -0.31 -0.55 8.25 7.64 2ddaB1 ILE 89 HA -0.62 -0.00 0.43 -0.75 4.18 3.22 2ddaB1 ILE 89 HB -1.26 0.14 0.16 -0.04 1.89 0.88 2ddaB1 ILE 89 HG12 -0.30 0.03 0.13 -0.04 1.49 1.31 2ddaB1 ILE 89 HG13 -1.38 -0.06 0.04 -0.04 1.21 -0.24 2ddaB1 ILE 89 HG23 -0.19 -0.02 -0.09 -0.04 0.93 0.59 2ddaB1 ILE 89 HD13 -0.13 0.01 0.02 -0.04 0.88 0.74 2ddaB1 LYS 90 H -0.05 0.47 -0.47 -0.55 8.42 7.81 2ddaB1 LYS 90 HA -0.01 0.06 0.54 -0.75 4.32 4.16 2ddaB1 LYS 90 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 2ddaB1 LYS 90 HB3 0.02 -0.06 0.11 -0.04 1.79 1.81 2ddaB1 LYS 90 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 2ddaB1 LYS 90 HG3 0.01 -0.02 0.07 -0.04 1.46 1.49 2ddaB1 LYS 90 HD2 0.03 0.12 0.09 -0.04 1.69 1.89 2ddaB1 LYS 90 HD3 0.03 -0.07 0.04 -0.04 1.68 1.64 2ddaB1 LYS 90 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 2ddaB1 LYS 90 HE3 0.06 -0.00 0.05 -0.04 2.99 3.05 2ddaB1 ASN 91 H 0.01 0.43 -0.33 -0.55 8.53 8.10 2ddaB1 ASN 91 HA 0.02 0.29 0.91 -0.75 4.76 5.23 2ddaB1 ASN 91 HB2 0.06 0.02 0.09 -0.04 2.88 3.01 2ddaB1 ASN 91 HB3 0.04 -0.07 0.08 -0.04 2.79 2.80 2ddaB1 ASN 91 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 2ddaB1 ASN 91 HD22 0.02 0.20 0.16 -0.04 7.74 8.07 2ddaB1 PHE 92 H 0.07 0.46 -0.26 -0.55 8.34 8.06 2ddaB1 PHE 92 HA -0.03 0.25 0.82 -0.75 4.62 4.91 2ddaB1 PHE 92 HB2 -0.12 -0.02 -0.21 -0.04 3.15 2.76 2ddaB1 PHE 92 HB3 -0.30 0.06 0.07 -0.04 3.06 2.86 2ddaB1 PHE 92 HD2 0.02 -0.02 -0.28 -0.04 7.28 6.96 2ddaB1 PHE 92 HE2 0.15 0.04 -0.09 -0.04 7.38 7.44 2ddaB1 PHE 92 HZ -0.01 0.00 -0.21 -0.04 7.32 7.06 2ddaB1 VAL 93 H -0.66 0.52 0.20 -0.55 8.24 7.75 2ddaB1 VAL 93 HA -0.02 0.20 0.90 -0.75 4.13 4.45 2ddaB1 VAL 93 HB -0.18 -0.05 0.07 -0.04 2.12 1.91 2ddaB1 VAL 93 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.84 2ddaB1 VAL 93 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2ddaB1 TYR 94 H 0.22 0.20 0.12 -0.55 8.29 8.28 2ddaB1 TYR 94 HA 0.10 0.08 0.46 -0.75 4.56 4.45 2ddaB1 TYR 94 HB2 0.19 0.08 0.20 -0.04 3.06 3.49 2ddaB1 TYR 94 HB3 0.05 -0.03 0.15 -0.04 2.98 3.11 2ddaB1 TYR 94 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.99 2ddaB1 TYR 94 HE2 -0.49 -0.02 0.01 -0.04 6.85 6.31 2ddaB1 GLY 95 H -0.74 0.94 0.44 -0.55 8.43 8.51 2ddaB1 GLY 95 HA2 -0.39 -0.03 0.30 -0.51 4.01 3.37 2ddaB1 GLY 95 HA3 -0.22 0.04 0.46 -0.51 4.01 3.78 2ddaB1 ILE 96 H -0.33 0.54 -0.43 -0.55 8.25 7.48 2ddaB1 ILE 96 HA -0.14 0.14 0.98 -0.75 4.18 4.40 2ddaB1 ILE 96 HB -0.22 0.07 0.06 -0.04 1.89 1.76 2ddaB1 ILE 96 HG12 -0.09 -0.02 -0.04 -0.04 1.49 1.31 2ddaB1 ILE 96 HG13 -0.10 0.06 -0.23 -0.04 1.21 0.89 2ddaB1 ILE 96 HG23 -0.12 -0.01 -0.27 -0.04 0.93 0.48 2ddaB1 ILE 96 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 2ddaB1 GLY 97 H -0.64 0.61 0.26 -0.55 8.43 8.11 2ddaB1 GLY 97 HA2 -0.57 0.02 0.25 -0.51 4.01 3.20 2ddaB1 GLY 97 HA3 -0.16 0.07 0.73 -0.51 4.01 4.14 2ddaB1 ALA 98 H -0.02 0.05 0.09 -0.55 8.40 7.98 2ddaB1 ALA 98 HA 0.03 0.24 0.48 -0.75 4.34 4.34 2ddaB1 ALA 98 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 2ddaB1 LYS 99 H -0.01 0.63 -0.01 -0.55 8.42 8.48 2ddaB1 LYS 99 HA -0.03 -0.10 0.47 -0.75 4.32 3.91 2ddaB1 LYS 99 HB2 -0.08 0.06 -0.28 -0.04 1.87 1.52 2ddaB1 LYS 99 HB3 -0.09 0.03 -0.23 -0.04 1.79 1.47 2ddaB1 LYS 99 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 2ddaB1 LYS 99 HG3 -0.02 0.03 -0.23 -0.04 1.46 1.20 2ddaB1 LYS 99 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.54 2ddaB1 LYS 99 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.55 2ddaB1 LYS 99 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.87 2ddaB1 LYS 99 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2ddaB1 PRO 100 HA -0.01 0.14 0.35 -0.51 4.44 4.40 2ddaB1 PRO 100 HB2 0.01 -0.08 -0.01 -0.04 2.28 2.16 2ddaB1 PRO 100 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2ddaB1 PRO 100 HG2 0.01 -0.04 0.07 -0.04 2.03 2.04 2ddaB1 PRO 100 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2ddaB1 PRO 100 HD2 0.01 0.15 0.45 -0.04 3.68 4.25 2ddaB1 PRO 100 HD3 0.01 0.11 0.18 -0.04 3.65 3.90 2ddaB1 PRO 101 HA -0.01 0.27 0.12 -0.51 4.44 4.31 2ddaB1 PRO 101 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 2ddaB1 PRO 101 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 2ddaB1 PRO 101 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 2ddaB1 PRO 101 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 2ddaB1 PRO 101 HD2 -0.01 0.06 0.18 -0.04 3.68 3.88 2ddaB1 PRO 101 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 2ddaB1 GLY 102 H 0.01 0.04 -0.30 -0.55 8.43 7.63 2ddaB1 GLY 102 HA2 0.01 0.11 0.57 -0.51 4.01 4.19 2ddaB1 GLY 102 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2ddaB1 SER 103 H 0.02 0.43 -0.24 -0.55 8.46 8.13 2ddaB1 SER 103 HA 0.04 -0.03 0.45 -0.75 4.49 4.20 2ddaB1 SER 103 HB2 0.05 0.01 -0.12 -0.04 3.95 3.85 2ddaB1 SER 103 HB3 0.05 -0.02 0.06 -0.04 3.93 3.98 2ddaB1 VAL 104 H 0.07 0.12 0.19 -0.55 8.24 8.07 2ddaB1 VAL 104 HA 0.04 0.11 0.89 -0.75 4.13 4.42 2ddaB1 VAL 104 HB 0.10 0.03 0.21 -0.04 2.12 2.41 2ddaB1 VAL 104 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.86 2ddaB1 VAL 104 HG23 0.04 0.03 0.05 -0.04 0.95 1.04 2ddaB1 ILE 105 H 0.07 0.17 0.14 -0.55 8.25 8.08 2ddaB1 ILE 105 HA 0.14 0.24 0.78 -0.75 4.18 4.59 2ddaB1 ILE 105 HB 0.34 -0.04 0.02 -0.04 1.89 2.16 2ddaB1 ILE 105 HG12 0.35 -0.02 -0.15 -0.04 1.49 1.63 2ddaB1 ILE 105 HG13 0.15 0.08 -0.01 -0.04 1.21 1.38 2ddaB1 ILE 105 HG23 0.22 0.07 -0.31 -0.04 0.93 0.87 2ddaB1 ILE 105 HD13 0.19 -0.01 -0.17 -0.04 0.88 0.85 2ddaB1 GLY 106 H -0.04 0.12 0.04 -0.55 8.43 8.01 2ddaB1 GLY 106 HA2 -0.06 0.07 0.17 -0.51 4.01 3.68 2ddaB1 GLY 106 HA3 -0.16 0.10 0.30 -0.51 4.01 3.74 2ddaB1 HIS 107 H -0.14 0.10 -0.18 -0.55 8.41 7.65 2ddaB1 HIS 107 HA -0.23 0.13 0.75 -0.75 4.63 4.54 2ddaB1 HIS 107 HB2 0.17 0.09 0.10 -0.04 3.26 3.58 2ddaB1 HIS 107 HB3 -0.20 -0.01 0.04 -0.04 3.20 2.98 2ddaB1 HIS 107 HD2 -0.34 0.01 0.18 -0.04 6.97 6.77 2ddaB1 HIS 107 HE1 0.18 0.02 0.03 -0.04 7.75 7.94 2ddaB1 TYR 108 H 0.24 0.10 -0.18 -0.55 8.29 7.90 2ddaB1 TYR 108 HA 0.05 0.05 0.26 -0.75 4.56 4.17 2ddaB1 TYR 108 HB2 -0.09 0.02 0.02 -0.04 3.06 2.96 2ddaB1 TYR 108 HB3 -0.09 0.09 0.04 -0.04 2.98 2.97 2ddaB1 TYR 108 HD2 -0.64 0.01 -0.03 -0.04 7.15 6.45 2ddaB1 TYR 108 HE2 -1.10 0.01 -0.08 -0.04 6.85 5.64 2ddaB1 THR 109 H -0.01 0.49 -0.12 -0.55 8.28 8.09 2ddaB1 THR 109 HA -0.42 0.11 0.24 -0.75 4.39 3.56 2ddaB1 THR 109 HB 0.28 -0.04 0.03 -0.04 4.32 4.55 2ddaB1 THR 109 HG23 0.08 0.06 -0.02 -0.04 1.22 1.31 2ddaB1 GLN 110 H -0.15 0.32 -0.43 -0.55 8.47 7.66 2ddaB1 GLN 110 HA -0.17 -0.02 0.62 -0.75 4.36 4.03 2ddaB1 GLN 110 HB2 -0.37 0.00 0.09 -0.04 2.15 1.83 2ddaB1 GLN 110 HB3 -0.44 0.10 0.08 -0.04 2.02 1.73 2ddaB1 GLN 110 HG2 -0.69 -0.07 -0.17 -0.04 2.40 1.43 2ddaB1 GLN 110 HG3 -1.92 0.06 -0.24 -0.04 2.39 0.26 2ddaB1 GLN 110 HE21 -0.15 0.05 0.05 -0.04 6.97 6.88 2ddaB1 GLN 110 HE22 -0.35 0.13 0.13 -0.04 7.69 7.55 2ddaB1 VAL 111 H -0.11 0.43 -0.28 -0.55 8.24 7.74 2ddaB1 VAL 111 HA 0.26 -0.02 0.33 -0.75 4.13 3.96 2ddaB1 VAL 111 HB 0.12 0.16 0.10 -0.04 2.12 2.46 2ddaB1 VAL 111 HG13 0.21 -0.01 -0.12 -0.04 0.97 1.00 2ddaB1 VAL 111 HG23 0.37 0.01 -0.04 -0.04 0.95 1.25 2ddaB1 VAL 112 H -0.11 0.25 -0.39 -0.55 8.24 7.44 2ddaB1 VAL 112 HA 0.12 0.24 0.68 -0.75 4.13 4.42 2ddaB1 VAL 112 HB 0.13 -0.02 0.06 -0.04 2.12 2.24 2ddaB1 VAL 112 HG13 0.09 0.01 -0.18 -0.04 0.97 0.84 2ddaB1 VAL 112 HG23 -0.37 0.02 -0.14 -0.04 0.95 0.42 2ddaB1 TRP 113 H 0.23 0.25 -0.49 -0.55 7.97 7.43 2ddaB1 TRP 113 HA 0.10 0.09 0.52 -0.75 4.62 4.57 2ddaB1 TRP 113 HB2 -0.10 0.04 0.27 -0.04 3.23 3.41 2ddaB1 TRP 113 HB3 -0.06 -0.01 0.16 -0.04 3.23 3.28 2ddaB1 TRP 113 HD1 -0.17 -0.05 -0.14 -0.04 7.22 6.83 2ddaB1 TRP 113 HE1 -0.02 0.05 0.01 -0.04 10.20 10.20 2ddaB1 TRP 113 HE3 -0.03 0.33 0.05 -0.04 7.59 7.90 2ddaB1 TRP 113 HZ2 0.12 0.04 -0.01 -0.04 7.44 7.55 2ddaB1 TRP 113 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.08 2ddaB1 TRP 113 HH2 0.03 0.07 -0.36 -0.04 7.19 6.89 2ddaB1 TYR 114 H -0.15 0.61 0.39 -0.55 8.29 8.59 2ddaB1 TYR 114 HA -0.02 0.01 0.30 -0.75 4.56 4.09 2ddaB1 TYR 114 HB2 -0.06 0.07 -0.02 -0.04 3.06 3.01 2ddaB1 TYR 114 HB3 -0.14 -0.00 0.35 -0.04 2.98 3.14 2ddaB1 TYR 114 HD2 -0.63 0.25 0.08 -0.04 7.15 6.81 2ddaB1 TYR 114 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.64 2ddaB1 LYS 115 H -0.79 0.00 -0.32 -0.55 8.42 6.75 2ddaB1 LYS 115 HA -0.29 0.10 0.33 -0.75 4.32 3.71 2ddaB1 LYS 115 HB2 -1.46 -0.04 0.00 -0.04 1.87 0.33 2ddaB1 LYS 115 HB3 -0.11 0.00 -0.03 -0.04 1.79 1.61 2ddaB1 LYS 115 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.32 2ddaB1 LYS 115 HG3 0.02 0.04 -0.05 -0.04 1.46 1.44 2ddaB1 LYS 115 HD2 0.01 0.07 0.12 -0.04 1.69 1.84 2ddaB1 LYS 115 HD3 -0.09 -0.13 -0.06 -0.04 1.68 1.36 2ddaB1 LYS 115 HE2 0.14 -0.00 0.12 -0.04 2.99 3.21 2ddaB1 LYS 115 HE3 0.08 0.19 0.21 -0.04 2.99 3.43 2ddaB1 SER 116 H 0.24 0.27 -0.29 -0.55 8.46 8.14 2ddaB1 SER 116 HA 0.02 0.07 0.27 -0.75 4.49 4.10 2ddaB1 SER 116 HB2 0.23 0.16 0.12 -0.04 3.95 4.41 2ddaB1 SER 116 HB3 0.16 -0.12 -0.08 -0.04 3.93 3.85 2ddaB1 TYR 117 H -0.20 0.29 0.37 -0.55 8.29 8.19 2ddaB1 TYR 117 HA 0.02 0.22 0.77 -0.75 4.56 4.82 2ddaB1 TYR 117 HB2 0.00 0.12 0.14 -0.04 3.06 3.29 2ddaB1 TYR 117 HB3 -0.00 0.04 -0.13 -0.04 2.98 2.85 2ddaB1 TYR 117 HD2 -0.02 0.11 0.03 -0.04 7.15 7.23 2ddaB1 TYR 117 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.75 2ddaB1 LEU 118 H -0.36 0.53 0.31 -0.55 8.37 8.30 2ddaB1 LEU 118 HA -0.15 0.36 1.05 -0.75 4.35 4.86 2ddaB1 LEU 118 HB2 -0.34 -0.08 0.17 -0.04 1.64 1.35 2ddaB1 LEU 118 HB3 -0.25 -0.12 0.03 -0.04 1.64 1.26 2ddaB1 LEU 118 HG -1.04 0.08 -0.09 -0.04 1.64 0.54 2ddaB1 LEU 118 HD13 -0.22 -0.05 -0.04 -0.04 0.93 0.58 2ddaB1 LEU 118 HD23 0.04 0.06 -0.03 -0.04 0.89 0.92 2ddaB1 ILE 119 H -0.28 0.48 0.27 -0.55 8.25 8.16 2ddaB1 ILE 119 HA -0.52 0.39 0.95 -0.75 4.18 4.25 2ddaB1 ILE 119 HB -0.38 0.12 -0.27 -0.04 1.89 1.32 2ddaB1 ILE 119 HG12 -0.60 -0.14 -0.17 -0.04 1.49 0.54 2ddaB1 ILE 119 HG13 -1.02 0.10 -0.09 -0.04 1.21 0.17 2ddaB1 ILE 119 HG23 -0.20 0.00 -0.25 -0.04 0.93 0.43 2ddaB1 ILE 119 HD13 -0.71 -0.00 -0.19 -0.04 0.88 -0.07 2ddaB1 GLY 120 H -0.60 0.56 0.24 -0.55 8.43 8.08 2ddaB1 GLY 120 HA2 -1.97 0.01 0.69 -0.51 4.01 2.23 2ddaB1 GLY 120 HA3 -0.77 -0.06 0.34 -0.51 4.01 3.00 2ddaB1 CYS 121 H -0.61 0.15 0.24 -0.55 8.50 7.74 2ddaB1 CYS 121 HA 0.03 0.35 1.19 -0.75 4.58 5.40 2ddaB1 CYS 121 HB2 -0.17 -0.09 -0.05 -0.04 2.97 2.62 2ddaB1 CYS 121 HB3 -0.00 0.13 0.02 -0.04 2.97 3.08 2ddaB1 ALA 122 H 0.40 0.72 0.38 -0.55 8.40 9.36 2ddaB1 ALA 122 HA 0.38 0.02 0.59 -0.75 4.34 4.58 2ddaB1 ALA 122 HB3 0.21 0.07 -0.10 -0.04 1.41 1.55 2ddaB1 SER 123 H 0.28 0.15 0.21 -0.55 8.46 8.56 2ddaB1 SER 123 HA -0.00 0.34 1.11 -0.75 4.49 5.18 2ddaB1 SER 123 HB2 -0.79 0.04 0.03 -0.04 3.95 3.19 2ddaB1 SER 123 HB3 -0.02 -0.08 -0.01 -0.04 3.93 3.78 2ddaB1 ALA 124 H -0.25 0.58 0.30 -0.55 8.40 8.48 2ddaB1 ALA 124 HA -0.07 0.08 0.72 -0.75 4.34 4.31 2ddaB1 ALA 124 HB3 -0.07 0.04 -0.15 -0.04 1.41 1.19 2ddaB1 LYS 125 H -0.07 0.18 0.08 -0.55 8.42 8.05 2ddaB1 LYS 125 HA -0.43 0.10 0.84 -0.75 4.32 4.08 2ddaB1 LYS 125 HB2 0.10 -0.05 0.08 -0.04 1.87 1.95 2ddaB1 LYS 125 HB3 -0.06 -0.01 0.18 -0.04 1.79 1.86 2ddaB1 LYS 125 HG2 -0.22 -0.01 -0.30 -0.04 1.46 0.89 2ddaB1 LYS 125 HG3 -0.57 0.16 -0.10 -0.04 1.46 0.90 2ddaB1 LYS 125 HD2 0.17 -0.03 -0.04 -0.04 1.69 1.75 2ddaB1 LYS 125 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2ddaB1 LYS 125 HE2 0.15 0.03 -0.08 -0.04 2.99 3.05 2ddaB1 LYS 125 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.91 2ddaB1 CYS 126 H -0.34 0.57 0.39 -0.55 8.50 8.56 2ddaB1 CYS 126 HA -0.15 0.11 0.68 -0.75 4.58 4.47 2ddaB1 CYS 126 HB2 -0.18 0.02 0.11 -0.04 2.97 2.88 2ddaB1 CYS 126 HB3 -0.13 -0.01 0.04 -0.04 2.97 2.84 2ddaB1 SER 127 H -0.40 0.55 0.29 -0.55 8.46 8.35 2ddaB1 SER 127 HA -0.16 0.16 0.29 -0.75 4.49 4.03 2ddaB1 SER 127 HB2 -0.10 -0.08 0.21 -0.04 3.95 3.94 2ddaB1 SER 127 HB3 -0.11 0.23 0.01 -0.04 3.93 4.02 2ddaB1 SER 128 H -0.10 0.19 0.13 -0.55 8.46 8.14 2ddaB1 SER 128 HA 0.01 0.10 0.55 -0.75 4.49 4.40 2ddaB1 SER 128 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 2ddaB1 SER 128 HB3 -0.01 0.00 0.14 -0.04 3.93 4.01 2ddaB1 SER 129 H -0.10 -0.03 -0.31 -0.55 8.46 7.48 2ddaB1 SER 129 HA 0.04 0.46 0.98 -0.75 4.49 5.21 2ddaB1 SER 129 HB2 -0.01 0.00 0.17 -0.04 3.95 4.08 2ddaB1 SER 129 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.81 2ddaB1 LYS 130 H -0.33 0.35 -0.36 -0.55 8.42 7.51 2ddaB1 LYS 130 HA -0.07 0.19 0.71 -0.75 4.32 4.40 2ddaB1 LYS 130 HB2 -0.10 0.09 -0.34 -0.04 1.87 1.48 2ddaB1 LYS 130 HB3 -0.17 -0.13 -0.02 -0.04 1.79 1.43 2ddaB1 LYS 130 HG2 -0.13 -0.05 -0.21 -0.04 1.46 1.04 2ddaB1 LYS 130 HG3 -0.10 0.03 -0.08 -0.04 1.46 1.27 2ddaB1 LYS 130 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 2ddaB1 LYS 130 HD3 -0.09 -0.00 -0.07 -0.04 1.68 1.48 2ddaB1 LYS 130 HE2 -0.06 -0.03 -0.16 -0.04 2.99 2.70 2ddaB1 LYS 130 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.77 2ddaB1 TYR 131 H 0.12 0.75 0.25 -0.55 8.29 8.86 2ddaB1 TYR 131 HA -0.15 0.21 1.07 -0.75 4.56 4.94 2ddaB1 TYR 131 HB2 0.10 0.07 0.01 -0.04 3.06 3.20 2ddaB1 TYR 131 HB3 -0.15 -0.06 -0.06 -0.04 2.98 2.67 2ddaB1 TYR 131 HD2 -0.08 0.03 -0.32 -0.04 7.15 6.75 2ddaB1 TYR 131 HE2 -0.06 0.16 -0.14 -0.04 6.85 6.77 2ddaB1 LEU 132 H -0.18 0.69 0.37 -0.55 8.37 8.70 2ddaB1 LEU 132 HA 0.06 0.25 1.08 -0.75 4.35 4.99 2ddaB1 LEU 132 HB2 -0.05 -0.05 -0.06 -0.04 1.64 1.45 2ddaB1 LEU 132 HB3 -0.05 0.03 0.16 -0.04 1.64 1.74 2ddaB1 LEU 132 HG 0.17 0.01 -0.17 -0.04 1.64 1.61 2ddaB1 LEU 132 HD13 0.22 0.02 -0.12 -0.04 0.93 1.01 2ddaB1 LEU 132 HD23 -0.08 0.07 -0.12 -0.04 0.89 0.72 2ddaB1 TYR 133 H 0.42 0.87 0.44 -0.55 8.29 9.46 2ddaB1 TYR 133 HA 0.23 0.17 1.07 -0.75 4.56 5.28 2ddaB1 TYR 133 HB2 0.21 -0.02 0.09 -0.04 3.06 3.29 2ddaB1 TYR 133 HB3 -0.12 -0.03 -0.06 -0.04 2.98 2.74 2ddaB1 TYR 133 HD2 -0.83 0.06 -0.16 -0.04 7.15 6.18 2ddaB1 TYR 133 HE2 -0.33 0.03 -0.11 -0.04 6.85 6.41 2ddaB1 VAL 134 H 0.68 0.58 0.31 -0.55 8.24 9.26 2ddaB1 VAL 134 HA 0.55 0.28 1.05 -0.75 4.13 5.26 2ddaB1 VAL 134 HB 0.38 0.02 0.20 -0.04 2.12 2.68 2ddaB1 VAL 134 HG13 0.34 -0.01 -0.11 -0.04 0.97 1.15 2ddaB1 VAL 134 HG23 0.46 -0.01 -0.21 -0.04 0.95 1.15 2ddaB1 CYS 135 H 0.44 0.64 0.31 -0.55 8.50 9.34 2ddaB1 CYS 135 HA 0.07 0.13 0.90 -0.75 4.58 4.92 2ddaB1 CYS 135 HB2 0.35 -0.01 0.05 -0.04 2.97 3.32 2ddaB1 CYS 135 HB3 -0.29 0.06 -0.14 -0.04 2.97 2.55 2ddaB1 GLN 136 H -0.25 0.51 0.24 -0.55 8.47 8.42 2ddaB1 GLN 136 HA 0.02 0.27 0.98 -0.75 4.36 4.88 2ddaB1 GLN 136 HB2 -0.15 -0.03 0.05 -0.04 2.15 1.99 2ddaB1 GLN 136 HB3 -0.10 0.07 -0.01 -0.04 2.02 1.94 2ddaB1 GLN 136 HG2 -0.01 0.09 -0.07 -0.04 2.40 2.37 2ddaB1 GLN 136 HG3 0.04 -0.13 -0.35 -0.04 2.39 1.91 2ddaB1 GLN 136 HE21 0.02 0.13 -0.28 -0.04 6.97 6.80 2ddaB1 GLN 136 HE22 0.02 -0.06 -0.14 -0.04 7.69 7.46 2ddaB1 TYR 137 H 0.07 0.49 0.06 -0.55 8.29 8.36 2ddaB1 TYR 137 HA -0.18 0.33 0.91 -0.75 4.56 4.87 2ddaB1 TYR 137 HB2 -0.15 -0.24 0.00 -0.04 3.06 2.63 2ddaB1 TYR 137 HB3 -0.11 0.17 -0.09 -0.04 2.98 2.90 2ddaB1 TYR 137 HD2 -0.10 0.08 -0.28 -0.04 7.15 6.81 2ddaB1 TYR 137 HE2 -0.08 0.02 -0.17 -0.04 6.85 6.57 2ddaB1 CYS 138 H -0.17 0.88 0.29 -0.55 8.50 8.95 2ddaB1 CYS 138 HA -0.14 0.07 0.96 -0.75 4.58 4.72 2ddaB1 CYS 138 HB2 -0.26 -0.03 0.00 -0.04 2.97 2.64 2ddaB1 CYS 138 HB3 -0.17 0.02 -0.07 -0.04 2.97 2.71 2ddaB1 PRO 139 HA -0.12 0.20 0.51 -0.51 4.44 4.53 2ddaB1 PRO 139 HB2 -0.05 0.05 0.09 -0.04 2.28 2.32 2ddaB1 PRO 139 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.05 2ddaB1 PRO 139 HG2 0.01 0.01 -0.10 -0.04 2.03 1.91 2ddaB1 PRO 139 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2ddaB1 PRO 139 HD2 -0.12 0.32 0.53 -0.04 3.68 4.36 2ddaB1 PRO 139 HD3 -0.23 0.07 0.21 -0.04 3.65 3.66 2ddaB1 ALA 140 H -0.12 0.32 0.21 -0.55 8.40 8.25 2ddaB1 ALA 140 HA -0.19 -0.10 0.42 -0.75 4.34 3.71 2ddaB1 ALA 140 HB3 -0.20 -0.00 -0.16 -0.04 1.41 1.00 2ddaB1 GLY 141 H -0.47 0.02 0.15 -0.55 8.43 7.58 2ddaB1 GLY 141 HA2 -2.04 0.19 0.79 -0.51 4.01 2.44 2ddaB1 GLY 141 HA3 -1.48 0.06 0.39 -0.51 4.01 2.48 2ddaB1 ASN 142 H -2.94 0.22 0.06 -0.55 8.53 5.32 2ddaB1 ASN 142 HA -0.58 0.03 0.17 -0.75 4.76 3.63 2ddaB1 ASN 142 HB2 -0.41 0.17 -0.14 -0.04 2.88 2.45 2ddaB1 ASN 142 HB3 -0.26 -0.05 0.14 -0.04 2.79 2.58 2ddaB1 ASN 142 HD21 -0.23 0.36 0.11 -0.04 7.03 7.23 2ddaB1 ASN 142 HD22 -0.26 -0.01 -0.00 -0.04 7.74 7.42 2ddaB1 ILE 143 H -0.70 0.09 -0.38 -0.55 8.25 6.71 2ddaB1 ILE 143 HA -0.09 0.05 0.44 -0.75 4.18 3.82 2ddaB1 ILE 143 HB 0.35 -0.02 0.05 -0.04 1.89 2.23 2ddaB1 ILE 143 HG12 0.12 0.02 -0.02 -0.04 1.49 1.57 2ddaB1 ILE 143 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 2ddaB1 ILE 143 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.90 2ddaB1 ILE 143 HD13 -0.21 0.01 -0.22 -0.04 0.88 0.41 2ddaB1 ARG 144 H -0.03 0.13 0.24 -0.55 8.46 8.24 2ddaB1 ARG 144 HA 0.03 -0.06 0.27 -0.75 4.34 3.83 2ddaB1 ARG 144 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.96 2ddaB1 ARG 144 HB3 -0.03 0.10 0.18 -0.04 1.80 2.01 2ddaB1 ARG 144 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 2ddaB1 ARG 144 HG3 0.01 0.03 -0.36 -0.04 1.67 1.31 2ddaB1 ARG 144 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 2ddaB1 ARG 144 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2ddaB1 GLY 145 H 0.03 0.11 0.14 -0.55 8.43 8.17 2ddaB1 GLY 145 HA2 0.02 0.05 0.40 -0.51 4.01 3.96 2ddaB1 GLY 145 HA3 0.03 0.21 0.76 -0.51 4.01 4.51 2ddaB1 SER 146 H 0.14 0.39 -0.37 -0.55 8.46 8.07 2ddaB1 SER 146 HA 0.03 0.18 0.66 -0.75 4.49 4.60 2ddaB1 SER 146 HB2 0.09 0.08 0.06 -0.04 3.95 4.14 2ddaB1 SER 146 HB3 0.05 0.03 -0.04 -0.04 3.93 3.93 2ddaB1 ILE 147 H 0.14 -0.01 -0.04 -0.55 8.25 7.79 2ddaB1 ILE 147 HA 0.46 0.12 0.39 -0.75 4.18 4.39 2ddaB1 ILE 147 HB 0.09 -0.01 -0.04 -0.04 1.89 1.90 2ddaB1 ILE 147 HG12 0.20 0.02 -0.02 -0.04 1.49 1.64 2ddaB1 ILE 147 HG13 0.11 -0.03 -0.01 -0.04 1.21 1.24 2ddaB1 ILE 147 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 2ddaB1 ILE 147 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 2ddaB1 ALA 148 H 0.04 0.09 -0.43 -0.55 8.40 7.55 2ddaB1 ALA 148 HA 0.04 0.09 0.46 -0.75 4.34 4.18 2ddaB1 ALA 148 HB3 -0.15 0.02 -0.42 -0.04 1.41 0.81 2ddaB1 THR 149 H -0.03 0.30 -0.87 -0.55 8.28 7.14 2ddaB1 THR 149 HA -0.59 0.09 0.65 -0.75 4.39 3.78 2ddaB1 THR 149 HB -0.25 0.09 0.14 -0.04 4.32 4.26 2ddaB1 THR 149 HG23 -0.53 -0.03 -0.16 -0.04 1.22 0.46 2ddaB1 PRO 150 HA -0.98 0.04 0.40 -0.51 4.44 3.39 2ddaB1 PRO 150 HB2 0.01 0.12 -0.14 -0.04 2.28 2.23 2ddaB1 PRO 150 HB3 0.27 -0.06 0.08 -0.04 2.02 2.27 2ddaB1 PRO 150 HG2 -0.14 0.08 -0.07 -0.04 2.03 1.86 2ddaB1 PRO 150 HG3 -0.13 0.01 -0.05 -0.04 2.03 1.81 2ddaB1 PRO 150 HD2 -0.06 0.11 -0.05 -0.04 3.68 3.64 2ddaB1 PRO 150 HD3 0.19 0.21 -0.20 -0.04 3.65 3.81 2ddaB1 TYR 151 H -0.52 0.18 -0.30 -0.55 8.29 7.10 2ddaB1 TYR 151 HA -0.40 0.07 0.45 -0.75 4.56 3.92 2ddaB1 TYR 151 HB2 -0.06 -0.13 0.03 -0.04 3.06 2.86 2ddaB1 TYR 151 HB3 -0.04 0.17 0.05 -0.04 2.98 3.12 2ddaB1 TYR 151 HD2 -0.02 0.08 -0.49 -0.04 7.15 6.68 2ddaB1 TYR 151 HE2 -0.07 0.03 -0.25 -0.04 6.85 6.51 2ddaB1 LYS 152 H -0.11 0.09 0.07 -0.55 8.42 7.93 2ddaB1 LYS 152 HA 0.02 0.15 0.81 -0.75 4.32 4.55 2ddaB1 LYS 152 HB2 -0.16 0.03 0.06 -0.04 1.87 1.75 2ddaB1 LYS 152 HB3 -0.07 -0.10 0.09 -0.04 1.79 1.67 2ddaB1 LYS 152 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2ddaB1 LYS 152 HG3 0.01 0.23 -0.19 -0.04 1.46 1.46 2ddaB1 LYS 152 HD2 0.00 -0.02 0.11 -0.04 1.69 1.75 2ddaB1 LYS 152 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 2ddaB1 LYS 152 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2ddaB1 LYS 152 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2ddaB1 SER 153 H 0.14 0.13 0.15 -0.55 8.46 8.33 2ddaB1 SER 153 HA 0.09 0.41 0.64 -0.75 4.49 4.88 2ddaB1 SER 153 HB2 -0.12 -0.02 -0.02 -0.04 3.95 3.75 2ddaB1 SER 153 HB3 -0.50 0.02 -0.01 -0.04 3.93 3.40 2ddaB1 GLY 154 H -0.01 0.60 0.14 -0.55 8.43 8.62 2ddaB1 GLY 154 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 2ddaB1 GLY 154 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 2ddaB1 PRO 155 HA -0.01 0.08 0.44 -0.51 4.44 4.44 2ddaB1 PRO 155 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 2ddaB1 PRO 155 HB3 -0.00 0.06 0.08 -0.04 2.02 2.11 2ddaB1 PRO 155 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 2ddaB1 PRO 155 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2ddaB1 PRO 155 HD2 -0.00 0.11 0.15 -0.04 3.68 3.90 2ddaB1 PRO 155 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 2ddaB1 PRO 156 HA -0.03 0.48 0.50 -0.51 4.44 4.89 2ddaB1 PRO 156 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.22 2ddaB1 PRO 156 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 2ddaB1 PRO 156 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2ddaB1 PRO 156 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2ddaB1 PRO 156 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2ddaB1 PRO 156 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 2ddaB1 CYS 157 H -0.02 0.33 0.20 -0.55 8.50 8.46 2ddaB1 CYS 157 HA -0.01 0.05 0.20 -0.75 4.58 4.06 2ddaB1 CYS 157 HB2 -0.01 0.18 -0.44 -0.04 2.97 2.66 2ddaB1 CYS 157 HB3 -0.00 -0.01 -0.05 -0.04 2.97 2.87 2ddaB1 ALA 158 H -0.01 0.47 -0.50 -0.55 8.40 7.82 2ddaB1 ALA 158 HA -0.00 0.01 0.21 -0.75 4.34 3.81 2ddaB1 ALA 158 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 2ddaB1 ASP 159 H 0.00 0.44 -0.53 -0.55 8.40 7.77 2ddaB1 ASP 159 HA 0.01 0.16 0.78 -0.75 4.63 4.82 2ddaB1 ASP 159 HB2 0.01 0.08 -0.08 -0.04 2.71 2.68 2ddaB1 ASP 159 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 2ddaB1 CYS 160 H 0.00 0.84 -0.30 -0.55 8.50 8.49 2ddaB1 CYS 160 HA 0.00 0.13 0.52 -0.75 4.58 4.48 2ddaB1 CYS 160 HB2 -0.00 -0.17 0.07 -0.04 2.97 2.82 2ddaB1 CYS 160 HB3 0.00 0.10 -0.11 -0.04 2.97 2.92 2ddaB1 PRO 161 HA -0.00 0.13 0.23 -0.51 4.44 4.29 2ddaB1 PRO 161 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 2ddaB1 PRO 161 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2ddaB1 PRO 161 HG2 0.00 -0.03 0.03 -0.04 2.03 1.99 2ddaB1 PRO 161 HG3 0.00 0.07 0.04 -0.04 2.03 2.11 2ddaB1 PRO 161 HD2 0.00 0.11 -0.04 -0.04 3.68 3.72 2ddaB1 PRO 161 HD3 0.00 0.31 -0.09 -0.04 3.65 3.84 2ddaB1 SER 162 H 0.00 0.05 -0.37 -0.55 8.46 7.60 2ddaB1 SER 162 HA -0.00 0.22 0.88 -0.75 4.49 4.83 2ddaB1 SER 162 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2ddaB1 SER 162 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2ddaB1 ALA 163 H -0.00 0.15 -0.21 -0.55 8.40 7.79 2ddaB1 ALA 163 HA -0.01 0.25 0.83 -0.75 4.34 4.66 2ddaB1 ALA 163 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2ddaB1 CYS 164 H -0.00 0.19 -0.26 -0.55 8.50 7.88 2ddaB1 CYS 164 HA -0.00 0.09 0.36 -0.75 4.58 4.28 2ddaB1 CYS 164 HB2 -0.00 0.20 -0.03 -0.04 2.97 3.10 2ddaB1 CYS 164 HB3 -0.00 -0.01 0.04 -0.04 2.97 2.96 2ddaB1 VAL 165 H -0.00 0.91 0.29 -0.55 8.24 8.89 2ddaB1 VAL 165 HA -0.00 0.11 1.05 -0.75 4.13 4.53 2ddaB1 VAL 165 HB -0.00 0.01 -0.11 -0.04 2.12 1.98 2ddaB1 VAL 165 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 2ddaB1 VAL 165 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 2ddaB1 ASN 166 H -0.00 0.15 0.08 -0.55 8.53 8.22 2ddaB1 ASN 166 HA -0.00 -0.00 0.34 -0.75 4.76 4.34 2ddaB1 ASN 166 HB2 0.00 -0.06 -0.09 -0.04 2.88 2.69 2ddaB1 ASN 166 HB3 0.00 0.18 0.12 -0.04 2.79 3.04 2ddaB1 ASN 166 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2ddaB1 ASN 166 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2ddaB1 LYS 167 H -0.01 0.04 -0.15 -0.55 8.42 7.75 2ddaB1 LYS 167 HA -0.01 -0.04 0.17 -0.75 4.32 3.68 2ddaB1 LYS 167 HB2 -0.01 0.15 -0.30 -0.04 1.87 1.66 2ddaB1 LYS 167 HB3 -0.02 0.13 0.24 -0.04 1.79 2.10 2ddaB1 LYS 167 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 2ddaB1 LYS 167 HG3 -0.01 -0.11 -0.02 -0.04 1.46 1.28 2ddaB1 LYS 167 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.56 2ddaB1 LYS 167 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 2ddaB1 LYS 167 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 2ddaB1 LYS 167 HE3 -0.01 0.22 0.00 -0.04 2.99 3.16 2ddaB1 LEU 168 H -0.00 0.10 -0.83 -0.55 8.37 7.09 2ddaB1 LEU 168 HA -0.01 0.19 0.87 -0.75 4.35 4.65 2ddaB1 LEU 168 HB2 0.01 0.19 -0.04 -0.04 1.64 1.76 2ddaB1 LEU 168 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 2ddaB1 LEU 168 HG 0.02 0.04 -0.37 -0.04 1.64 1.30 2ddaB1 LEU 168 HD13 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2ddaB1 LEU 168 HD23 0.03 -0.03 0.01 -0.04 0.89 0.85 2ddaB1 CYS 169 H 0.00 0.43 0.11 -0.55 8.50 8.50 2ddaB1 CYS 169 HA -0.00 0.05 0.50 -0.75 4.58 4.37 2ddaB1 CYS 169 HB2 0.02 0.10 -0.35 -0.04 2.97 2.69 2ddaB1 CYS 169 HB3 0.00 -0.13 -0.09 -0.04 2.97 2.71 2ddaB1 THR 170 H -0.02 0.17 0.18 -0.55 8.28 8.07 2ddaB1 THR 170 HA -0.04 0.18 0.87 -0.75 4.39 4.65 2ddaB1 THR 170 HB -0.03 -0.06 0.24 -0.04 4.32 4.44 2ddaB1 THR 170 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2ddaB1 ASN 171 H -0.04 0.07 -0.05 -0.55 8.53 7.96 2ddaB1 ASN 171 HA -0.06 0.26 0.87 -0.75 4.76 5.07 2ddaB1 ASN 171 HB2 -0.02 0.02 0.17 -0.04 2.88 3.00 2ddaB1 ASN 171 HB3 -0.02 -0.01 0.01 -0.04 2.79 2.73 2ddaB1 ASN 171 HD21 0.00 0.35 0.32 -0.04 7.03 7.67 2ddaB1 ASN 171 HD22 0.00 0.19 0.21 -0.04 7.74 8.10 2ddaB1 PRO 172 HA -0.10 0.09 0.55 -0.51 4.44 4.47 2ddaB1 PRO 172 HB2 -0.56 0.06 -0.15 -0.04 2.28 1.58 2ddaB1 PRO 172 HB3 -0.56 0.10 0.05 -0.04 2.02 1.58 2ddaB1 PRO 172 HG2 -0.43 -0.05 0.03 -0.04 2.03 1.54 2ddaB1 PRO 172 HG3 -0.88 0.08 -0.00 -0.04 2.03 1.19 2ddaB1 PRO 172 HD2 -0.18 0.29 -0.05 -0.04 3.68 3.71 2ddaB1 PRO 172 HD3 -0.22 0.07 -0.34 -0.04 3.65 3.12 2ddaB1 CYS 173 H -0.01 0.83 0.28 -0.55 8.50 9.04 2ddaB1 CYS 173 HA -0.01 -0.01 0.72 -0.75 4.58 4.52 2ddaB1 CYS 173 HB2 0.01 0.01 -0.19 -0.04 2.97 2.76 2ddaB1 CYS 173 HB3 0.03 0.09 0.04 -0.04 2.97 3.09 2ddaB1 LYS 174 H -0.01 0.15 0.13 -0.55 8.42 8.14 2ddaB1 LYS 174 HA 0.11 0.18 0.56 -0.75 4.32 4.42 2ddaB1 LYS 174 HB2 0.01 -0.05 0.03 -0.04 1.87 1.83 2ddaB1 LYS 174 HB3 0.07 -0.04 0.10 -0.04 1.79 1.89 2ddaB1 LYS 174 HG2 -0.11 0.04 -0.21 -0.04 1.46 1.13 2ddaB1 LYS 174 HG3 -0.06 0.12 0.03 -0.04 1.46 1.51 2ddaB1 LYS 174 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2ddaB1 LYS 174 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 2ddaB1 LYS 174 HE2 -0.36 0.03 -0.02 -0.04 2.99 2.59 2ddaB1 LYS 174 HE3 -0.15 0.07 0.02 -0.04 2.99 2.89 2ddaB1 ARG 175 H 0.03 -0.04 -0.19 -0.55 8.46 7.70 2ddaB1 ARG 175 HA 0.02 0.13 0.62 -0.75 4.34 4.36 2ddaB1 ARG 175 HB2 0.05 -0.04 -0.14 -0.04 1.90 1.73 2ddaB1 ARG 175 HB3 0.05 -0.09 -0.20 -0.04 1.80 1.52 2ddaB1 ARG 175 HG2 -0.01 0.04 -0.06 -0.04 1.67 1.60 2ddaB1 ARG 175 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.53 2ddaB1 ARG 175 HD2 0.11 0.00 -0.13 -0.04 3.22 3.17 2ddaB1 ARG 175 HD3 0.07 0.01 -0.14 -0.04 3.22 3.11 2ddaB1 ASN 176 H 0.02 0.17 0.04 -0.55 8.53 8.21 2ddaB1 ASN 176 HA 0.02 0.17 0.93 -0.75 4.76 5.12 2ddaB1 ASN 176 HB2 0.01 0.08 -0.21 -0.04 2.88 2.71 2ddaB1 ASN 176 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 2ddaB1 ASN 176 HD21 -0.05 0.02 -0.08 -0.04 7.03 6.88 2ddaB1 ASN 176 HD22 -0.04 -0.10 -0.14 -0.04 7.74 7.42 2ddaB1 ASN 177 H 0.03 0.16 0.13 -0.55 8.53 8.29 2ddaB1 ASN 177 HA 0.02 0.09 0.64 -0.75 4.76 4.76 2ddaB1 ASN 177 HB2 0.04 0.08 0.15 -0.04 2.88 3.11 2ddaB1 ASN 177 HB3 0.06 0.00 0.17 -0.04 2.79 2.98 2ddaB1 ASN 177 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2ddaB1 ASN 177 HD22 0.06 0.11 0.03 -0.04 7.74 7.89 2ddaB1 ASP 178 H -0.09 0.70 0.43 -0.55 8.40 8.89 2ddaB1 ASP 178 HA -0.23 0.16 0.69 -0.75 4.63 4.49 2ddaB1 ASP 178 HB2 -0.73 0.02 0.21 -0.04 2.71 2.17 2ddaB1 ASP 178 HB3 -0.88 -0.06 0.12 -0.04 2.70 1.84 2ddaB1 PHE 179 H 0.01 0.12 0.02 -0.55 8.34 7.94 2ddaB1 PHE 179 HA 0.04 0.27 0.96 -0.75 4.62 5.15 2ddaB1 PHE 179 HB2 0.11 -0.09 0.01 -0.04 3.15 3.14 2ddaB1 PHE 179 HB3 0.07 -0.07 0.08 -0.04 3.06 3.11 2ddaB1 PHE 179 HD2 0.13 -0.00 -0.02 -0.04 7.28 7.35 2ddaB1 PHE 179 HE2 0.15 0.02 -0.03 -0.04 7.38 7.47 2ddaB1 PHE 179 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2ddaB1 SER 180 H 0.19 0.23 0.16 -0.55 8.46 8.49 2ddaB1 SER 180 HA 0.10 0.16 0.47 -0.75 4.49 4.47 2ddaB1 SER 180 HB2 0.08 0.03 -0.02 -0.04 3.95 3.99 2ddaB1 SER 180 HB3 0.07 0.08 0.12 -0.04 3.93 4.15 2ddaB1 ASN 181 H 0.17 0.05 -0.25 -0.55 8.53 7.96 2ddaB1 ASN 181 HA 0.07 0.23 0.78 -0.75 4.76 5.09 2ddaB1 ASN 181 HB2 0.05 -0.00 0.11 -0.04 2.88 3.00 2ddaB1 ASN 181 HB3 0.05 0.08 0.02 -0.04 2.79 2.90 2ddaB1 ASN 181 HD21 -0.08 0.03 -0.04 -0.04 7.03 6.90 2ddaB1 ASN 181 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 2ddaB1 CYS 182 H 0.16 0.39 -0.38 -0.55 8.50 8.12 2ddaB1 CYS 182 HA 0.12 0.01 0.27 -0.75 4.58 4.23 2ddaB1 CYS 182 HB2 0.11 0.21 0.16 -0.04 2.97 3.41 2ddaB1 CYS 182 HB3 0.07 -0.03 0.04 -0.04 2.97 3.01 2ddaB1 LYS 183 H 0.06 0.19 -0.31 -0.55 8.42 7.80 2ddaB1 LYS 183 HA 0.01 0.10 0.42 -0.75 4.32 4.10 2ddaB1 LYS 183 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 2ddaB1 LYS 183 HB3 0.03 -0.03 0.08 -0.04 1.79 1.83 2ddaB1 LYS 183 HG2 0.01 -0.00 -0.21 -0.04 1.46 1.22 2ddaB1 LYS 183 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2ddaB1 LYS 183 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2ddaB1 LYS 183 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2ddaB1 LYS 183 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2ddaB1 LYS 183 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2ddaB1 SER 184 H 0.03 0.16 -0.06 -0.55 8.46 8.04 2ddaB1 SER 184 HA 0.01 0.09 0.47 -0.75 4.49 4.31 2ddaB1 SER 184 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 2ddaB1 SER 184 HB3 0.03 0.11 0.13 -0.04 3.93 4.15 2ddaB1 LEU 185 H 0.02 0.41 -0.25 -0.55 8.37 8.01 2ddaB1 LEU 185 HA -0.02 0.05 0.47 -0.75 4.35 4.09 2ddaB1 LEU 185 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 2ddaB1 LEU 185 HB3 -0.13 -0.05 -0.08 -0.04 1.64 1.34 2ddaB1 LEU 185 HG 0.07 0.13 -0.15 -0.04 1.64 1.64 2ddaB1 LEU 185 HD13 0.18 -0.03 -0.16 -0.04 0.93 0.88 2ddaB1 LEU 185 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 2ddaB1 ALA 186 H -0.03 0.75 -0.01 -0.55 8.40 8.56 2ddaB1 ALA 186 HA -0.10 -0.10 0.41 -0.75 4.34 3.80 2ddaB1 ALA 186 HB3 -0.04 0.06 -0.01 -0.04 1.41 1.38 2ddaB1 LYS 187 H -0.02 0.54 -0.23 -0.55 8.42 8.16 2ddaB1 LYS 187 HA -0.00 0.05 0.30 -0.75 4.32 3.92 2ddaB1 LYS 187 HB2 -0.00 0.03 0.20 -0.04 1.87 2.05 2ddaB1 LYS 187 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2ddaB1 LYS 187 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2ddaB1 LYS 187 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 2ddaB1 LYS 187 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2ddaB1 LYS 187 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2ddaB1 LYS 187 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2ddaB1 LYS 187 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2ddaB1 LYS 188 H -0.02 0.44 -0.15 -0.55 8.42 8.13 2ddaB1 LYS 188 HA -0.02 0.17 0.58 -0.75 4.32 4.29 2ddaB1 LYS 188 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.91 2ddaB1 LYS 188 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2ddaB1 LYS 188 HG2 -0.01 0.29 0.13 -0.04 1.46 1.83 2ddaB1 LYS 188 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.25 2ddaB1 LYS 188 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 2ddaB1 LYS 188 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2ddaB1 LYS 188 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 2ddaB1 LYS 188 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 2ddaB1 SER 189 H -0.07 0.49 -0.13 -0.55 8.46 8.21 2ddaB1 SER 189 HA -0.06 0.19 0.84 -0.75 4.49 4.71 2ddaB1 SER 189 HB2 -0.14 -0.15 0.16 -0.04 3.95 3.77 2ddaB1 SER 189 HB3 -0.13 0.02 0.09 -0.04 3.93 3.87 2ddaB1 LYS 190 H -0.05 0.29 -0.45 -0.55 8.42 7.65 2ddaB1 LYS 190 HA -0.05 0.21 0.29 -0.75 4.32 4.02 2ddaB1 LYS 190 HB2 -0.04 0.03 0.04 -0.04 1.87 1.86 2ddaB1 LYS 190 HB3 -0.05 -0.01 0.16 -0.04 1.79 1.84 2ddaB1 LYS 190 HG2 -0.06 -0.05 0.06 -0.04 1.46 1.37 2ddaB1 LYS 190 HG3 -0.08 -0.00 0.10 -0.04 1.46 1.44 2ddaB1 LYS 190 HD2 -0.04 0.09 0.08 -0.04 1.69 1.78 2ddaB1 LYS 190 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.55 2ddaB1 LYS 190 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2ddaB1 LYS 190 HE3 -0.06 0.02 -0.13 -0.04 2.99 2.78 2ddaB1 CYS 191 H -0.11 0.14 -0.31 -0.55 8.50 7.68 2ddaB1 CYS 191 HA -0.17 -0.13 0.15 -0.75 4.58 3.69 2ddaB1 CYS 191 HB2 -0.15 0.19 -0.22 -0.04 2.97 2.75 2ddaB1 CYS 191 HB3 -0.22 -0.04 0.09 -0.04 2.97 2.76 2ddaB1 GLN 192 H -0.10 0.65 -0.38 -0.55 8.47 8.09 2ddaB1 GLN 192 HA -0.06 0.14 0.59 -0.75 4.36 4.27 2ddaB1 GLN 192 HB2 -0.06 0.07 0.08 -0.04 2.15 2.20 2ddaB1 GLN 192 HB3 -0.04 -0.11 0.07 -0.04 2.02 1.90 2ddaB1 GLN 192 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 2ddaB1 GLN 192 HG3 -0.06 0.22 -0.00 -0.04 2.39 2.51 2ddaB1 GLN 192 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 2ddaB1 GLN 192 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2ddaB1 THR 193 H -0.17 0.05 -0.19 -0.55 8.28 7.42 2ddaB1 THR 193 HA -0.08 0.15 0.57 -0.75 4.39 4.27 2ddaB1 THR 193 HB -0.47 -0.10 0.08 -0.04 4.32 3.79 2ddaB1 THR 193 HG23 -0.17 -0.03 -0.04 -0.04 1.22 0.94 2ddaB1 GLU 194 H -0.02 0.21 0.17 -0.55 8.60 8.42 2ddaB1 GLU 194 HA -0.00 0.16 0.22 -0.75 4.29 3.91 2ddaB1 GLU 194 HB2 0.06 0.00 0.18 -0.04 2.09 2.29 2ddaB1 GLU 194 HB3 0.10 0.01 -0.02 -0.04 1.99 2.04 2ddaB1 GLU 194 HG2 0.03 0.08 0.03 -0.04 2.34 2.44 2ddaB1 GLU 194 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 2ddaB1 TRP 195 H 0.16 0.11 -0.09 -0.55 7.97 7.60 2ddaB1 TRP 195 HA 0.06 0.11 0.42 -0.75 4.62 4.46 2ddaB1 TRP 195 HB2 0.06 0.05 0.06 -0.04 3.23 3.36 2ddaB1 TRP 195 HB3 0.04 0.03 0.08 -0.04 3.23 3.34 2ddaB1 TRP 195 HD1 0.01 0.01 0.00 -0.04 7.22 7.20 2ddaB1 TRP 195 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 2ddaB1 TRP 195 HE3 0.13 -0.03 -0.35 -0.04 7.59 7.31 2ddaB1 TRP 195 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.33 2ddaB1 TRP 195 HZ3 0.01 -0.02 -0.12 -0.04 7.13 6.96 2ddaB1 TRP 195 HH2 -0.13 -0.00 -0.08 -0.04 7.19 6.94 2ddaB1 ILE 196 H -1.01 0.15 -0.32 -0.55 8.25 6.52 2ddaB1 ILE 196 HA -0.55 0.01 0.35 -0.75 4.18 3.24 2ddaB1 ILE 196 HB -0.58 0.12 0.01 -0.04 1.89 1.41 2ddaB1 ILE 196 HG12 -1.59 -0.02 -0.07 -0.04 1.49 -0.24 2ddaB1 ILE 196 HG13 -2.88 -0.09 -0.05 -0.04 1.21 -1.85 2ddaB1 ILE 196 HG23 -0.27 0.02 -0.26 -0.04 0.93 0.37 2ddaB1 ILE 196 HD13 -0.47 0.02 -0.05 -0.04 0.88 0.35 2ddaB1 LYS 197 H -0.18 0.48 -0.22 -0.55 8.42 7.95 2ddaB1 LYS 197 HA -0.02 0.03 0.33 -0.75 4.32 3.91 2ddaB1 LYS 197 HB2 -0.06 0.08 -0.08 -0.04 1.87 1.78 2ddaB1 LYS 197 HB3 0.06 0.05 -0.01 -0.04 1.79 1.84 2ddaB1 LYS 197 HG2 0.29 -0.04 -0.07 -0.04 1.46 1.60 2ddaB1 LYS 197 HG3 -0.11 -0.03 -0.00 -0.04 1.46 1.28 2ddaB1 LYS 197 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2ddaB1 LYS 197 HD3 -0.08 0.46 0.03 -0.04 1.68 2.04 2ddaB1 LYS 197 HE2 0.00 -0.09 -0.22 -0.04 2.99 2.64 2ddaB1 LYS 197 HE3 0.07 -0.07 -0.06 -0.04 2.99 2.89 2ddaB1 LYS 198 H 0.09 0.38 -0.24 -0.55 8.42 8.09 2ddaB1 LYS 198 HA 0.11 0.08 0.57 -0.75 4.32 4.33 2ddaB1 LYS 198 HB2 0.11 -0.03 0.06 -0.04 1.87 1.97 2ddaB1 LYS 198 HB3 0.17 0.01 0.18 -0.04 1.79 2.11 2ddaB1 LYS 198 HG2 0.15 -0.07 -0.01 -0.04 1.46 1.49 2ddaB1 LYS 198 HG3 0.16 0.04 -0.29 -0.04 1.46 1.33 2ddaB1 LYS 198 HD2 0.07 0.01 -0.05 -0.04 1.69 1.67 2ddaB1 LYS 198 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 2ddaB1 LYS 198 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2ddaB1 LYS 198 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 2ddaB1 LYS 199 H 0.21 0.70 0.05 -0.55 8.42 8.83 2ddaB1 LYS 199 HA 0.11 0.20 0.65 -0.75 4.32 4.52 2ddaB1 LYS 199 HB2 0.65 0.03 0.08 -0.04 1.87 2.59 2ddaB1 LYS 199 HB3 0.30 -0.12 0.17 -0.04 1.79 2.10 2ddaB1 LYS 199 HG2 0.17 0.05 -0.07 -0.04 1.46 1.56 2ddaB1 LYS 199 HG3 0.37 0.04 0.03 -0.04 1.46 1.86 2ddaB1 LYS 199 HD2 0.47 -0.04 -0.01 -0.04 1.69 2.06 2ddaB1 LYS 199 HD3 0.36 -0.03 0.01 -0.04 1.68 1.99 2ddaB1 LYS 199 HE2 0.15 -0.02 -0.01 -0.04 2.99 3.08 2ddaB1 LYS 199 HE3 0.09 0.03 0.00 -0.04 2.99 3.06 2ddaB1 CYS 200 H 0.10 0.49 -0.34 -0.55 8.50 8.20 2ddaB1 CYS 200 HA 0.08 -0.01 0.86 -0.75 4.58 4.77 2ddaB1 CYS 200 HB2 -0.01 0.21 0.15 -0.04 2.97 3.28 2ddaB1 CYS 200 HB3 0.04 -0.14 0.20 -0.04 2.97 3.02 2ddaB1 PRO 201 HA 0.38 0.16 0.24 -0.51 4.44 4.71 2ddaB1 PRO 201 HB2 0.11 -0.04 -0.07 -0.04 2.28 2.24 2ddaB1 PRO 201 HB3 0.14 0.19 0.08 -0.04 2.02 2.39 2ddaB1 PRO 201 HG2 0.06 -0.21 -0.15 -0.04 2.03 1.69 2ddaB1 PRO 201 HG3 0.05 0.15 0.04 -0.04 2.03 2.22 2ddaB1 PRO 201 HD2 0.06 0.10 -0.24 -0.04 3.68 3.56 2ddaB1 PRO 201 HD3 0.09 0.39 -0.20 -0.04 3.65 3.89 2ddaB1 ALA 202 H 0.07 0.10 -0.46 -0.55 8.40 7.56 2ddaB1 ALA 202 HA 0.06 0.08 0.42 -0.75 4.34 4.14 2ddaB1 ALA 202 HB3 0.04 0.02 -0.20 -0.04 1.41 1.22 2ddaB1 SER 203 H 0.01 0.01 -0.18 -0.55 8.46 7.77 2ddaB1 SER 203 HA -0.09 0.11 0.32 -0.75 4.49 4.08 2ddaB1 SER 203 HB2 -0.01 0.08 0.03 -0.04 3.95 4.00 2ddaB1 SER 203 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 2ddaB1 CYS 204 H -0.04 0.29 -0.36 -0.55 8.50 7.84 2ddaB1 CYS 204 HA -0.12 0.11 0.40 -0.75 4.58 4.21 2ddaB1 CYS 204 HB2 -0.17 0.05 -0.03 -0.04 2.97 2.78 2ddaB1 CYS 204 HB3 -0.67 0.02 -0.05 -0.04 2.97 2.24 2ddaB1 PHE 205 H 0.08 0.36 -0.14 -0.55 8.34 8.09 2ddaB1 PHE 205 HA 0.11 0.24 1.03 -0.75 4.62 5.25 2ddaB1 PHE 205 HB2 0.01 0.09 0.07 -0.04 3.15 3.27 2ddaB1 PHE 205 HB3 0.02 -0.06 0.09 -0.04 3.06 3.08 2ddaB1 PHE 205 HD2 0.02 0.03 0.05 -0.04 7.28 7.33 2ddaB1 PHE 205 HE2 0.01 0.08 -0.01 -0.04 7.38 7.42 2ddaB1 PHE 205 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2ddaB1 CYS 206 H -0.01 0.46 0.02 -0.55 8.50 8.42 2ddaB1 CYS 206 HA 0.05 0.13 0.79 -0.75 4.58 4.79 2ddaB1 CYS 206 HB2 -0.03 0.24 0.23 -0.04 2.97 3.37 2ddaB1 CYS 206 HB3 -0.00 -0.09 0.18 -0.04 2.97 3.01 2ddaB1 HIS 207 H 0.13 0.38 -0.43 -0.55 8.41 7.94 2ddaB1 HIS 207 HA 0.01 0.15 0.61 -0.75 4.63 4.64 2ddaB1 HIS 207 HB2 0.00 0.01 0.09 -0.04 3.26 3.33 2ddaB1 HIS 207 HB3 -0.00 -0.01 0.13 -0.04 3.20 3.26 2ddaB1 HIS 207 HD2 -0.07 0.07 -0.17 -0.04 6.97 6.75 2ddaB1 HIS 207 HE1 -0.05 -0.07 -0.05 -0.04 7.75 7.54 2ddaB1 ASN 208 H 0.02 0.34 -0.21 -0.55 8.53 8.14 2ddaB1 ASN 208 HA 0.04 0.05 0.45 -0.75 4.76 4.54 2ddaB1 ASN 208 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.81 2ddaB1 ASN 208 HB3 0.05 0.21 -0.02 -0.04 2.79 2.98 2ddaB1 ASN 208 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.90 2ddaB1 ASN 208 HD22 0.02 0.00 -0.15 -0.04 7.74 7.57 2ddaB1 LYS 209 H 0.01 0.06 -0.03 -0.55 8.42 7.91 2ddaB1 LYS 209 HA -0.00 0.27 0.69 -0.75 4.32 4.53 2ddaB1 LYS 209 HB2 0.00 -0.11 -0.02 -0.04 1.87 1.71 2ddaB1 LYS 209 HB3 -0.02 0.11 -0.47 -0.04 1.79 1.36 2ddaB1 LYS 209 HG2 -0.01 0.07 -0.22 -0.04 1.46 1.26 2ddaB1 LYS 209 HG3 0.01 -0.11 -0.11 -0.04 1.46 1.21 2ddaB1 LYS 209 HD2 0.00 -0.16 0.04 -0.04 1.69 1.53 2ddaB1 LYS 209 HD3 -0.03 0.36 -0.05 -0.04 1.68 1.92 2ddaB1 LYS 209 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2ddaB1 LYS 209 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ddaB1 ILE 210 H -0.00 0.75 0.36 -0.55 8.25 8.80 2ddaB1 ILE 210 HA 0.06 0.10 0.65 -0.75 4.18 4.23 2ddaB1 ILE 210 HB 0.03 -0.05 0.06 -0.04 1.89 1.88 2ddaB1 ILE 210 HG12 0.04 0.07 -0.07 -0.04 1.49 1.50 2ddaB1 ILE 210 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 2ddaB1 ILE 210 HG23 0.21 0.03 -0.10 -0.04 0.93 1.04 2ddaB1 ILE 210 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.77 2ddaB1 ILE 211 H 0.11 0.24 0.14 -0.55 8.25 8.19 2ddaB1 ILE 211 HA 0.07 0.25 0.65 -0.75 4.18 4.40 2ddaB1 ILE 211 HB 0.06 0.02 0.08 -0.04 1.89 2.02 2ddaB1 ILE 211 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 2ddaB1 ILE 211 HG13 0.02 0.09 -0.28 -0.04 1.21 1.01 2ddaB1 ILE 211 HG23 0.07 -0.02 -0.00 -0.04 0.93 0.94 2ddaB1 ILE 211 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70