============================================================================= 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. PHE 2 1.000 10.566 0.202 -8.929 -99.200 -91.000 TYR 21 0.840 23.956 -11.138 -12.256 -99.200 -91.000 HIS 28 0.900 18.907 -4.490 -17.794 -99.200 -91.000 PHE 36 1.000 27.384 -3.357 -14.002 -99.200 -91.000 TYR 38 0.840 37.763 -3.639 -13.536 -99.200 -91.000 PHE 50 1.000 29.646 -11.176 -14.405 -99.200 -91.000 PHE 74 1.000 32.703 8.190 -8.150 -99.200 -91.000 TRP 81 1.040 26.409 7.462 -17.036 -99.200 -91.000 TRP6 81 1.020 25.863 5.869 -15.373 -99.200 -91.000 PHE 84 1.000 27.139 9.118 -10.369 -99.200 -91.000 PHE 87 1.000 28.099 5.815 -4.002 -99.200 -91.000 HIS 89 0.900 30.314 0.694 0.376 -99.200 -91.000 PHE 93 1.000 40.017 -7.969 3.197 -99.200 -91.000 TYR 103 0.840 36.040 -8.474 19.078 -99.200 -91.000 PHE 112 1.000 38.994 -1.023 15.272 -99.200 -91.000 HIS 116 0.900 36.198 -0.610 12.424 -99.200 -91.000 TYR 121 0.840 37.427 7.321 4.429 -99.200 -91.000 PHE 123 1.000 27.429 4.426 1.816 -99.200 -91.000 TYR 145 0.840 25.094 -10.939 9.156 -99.200 -91.000 TYR 155 0.840 29.578 -9.844 10.589 -99.200 -91.000 TYR 171 0.840 27.162 11.281 12.675 -99.200 -91.000 HIS 198 0.900 19.517 -20.129 14.463 -99.200 -91.000 PHE 220 1.000 10.457 1.486 -1.674 -99.200 -91.000 HIS 235 0.900 16.847 -4.527 10.749 -99.200 -91.000 PHE 240 1.000 17.725 -14.724 12.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfiD1 GLY 2 HA2 -0.04 -0.11 0.22 -0.51 4.01 3.57 1dfiD1 GLY 2 HA3 -0.19 -0.05 0.24 -0.51 4.01 3.51 1dfiD1 PHE 3 H -0.31 0.04 0.15 -0.55 8.34 7.66 1dfiD1 PHE 3 HA 0.00 0.12 0.29 -0.75 4.62 4.27 1dfiD1 PHE 3 HB2 0.02 -0.05 0.19 -0.04 3.15 3.27 1dfiD1 PHE 3 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1dfiD1 PHE 3 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 1dfiD1 PHE 3 HE2 0.06 0.02 -0.27 -0.04 7.38 7.14 1dfiD1 PHE 3 HZ 0.09 -0.02 -0.09 -0.04 7.32 7.25 1dfiD1 LEU 4 H -0.20 0.53 -0.47 -0.55 8.37 7.68 1dfiD1 LEU 4 HA 0.04 0.18 0.91 -0.75 4.35 4.72 1dfiD1 LEU 4 HB2 -0.14 0.00 -0.31 -0.04 1.64 1.14 1dfiD1 LEU 4 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.42 1dfiD1 LEU 4 HG 0.02 -0.11 -0.33 -0.04 1.64 1.18 1dfiD1 LEU 4 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1dfiD1 LEU 4 HD23 0.07 0.03 -0.15 -0.04 0.89 0.80 1dfiD1 SER 5 H -0.05 0.57 0.05 -0.55 8.46 8.48 1dfiD1 SER 5 HA -0.05 0.32 0.44 -0.75 4.49 4.45 1dfiD1 SER 5 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 1dfiD1 SER 5 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.82 1dfiD1 GLY 6 H -0.04 0.23 0.29 -0.55 8.43 8.37 1dfiD1 GLY 6 HA2 -0.05 -0.07 0.37 -0.51 4.01 3.75 1dfiD1 GLY 6 HA3 -0.04 0.11 0.64 -0.51 4.01 4.21 1dfiD1 LYS 7 H -0.05 0.49 -0.01 -0.55 8.42 8.29 1dfiD1 LYS 7 HA -0.09 0.12 0.83 -0.75 4.32 4.42 1dfiD1 LYS 7 HB2 -0.03 0.11 0.10 -0.04 1.87 2.01 1dfiD1 LYS 7 HB3 -0.04 -0.05 -0.10 -0.04 1.79 1.56 1dfiD1 LYS 7 HG2 -0.02 0.07 -0.17 -0.04 1.46 1.30 1dfiD1 LYS 7 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1dfiD1 LYS 7 HD2 -0.05 -0.07 0.05 -0.04 1.69 1.58 1dfiD1 LYS 7 HD3 -0.05 -0.00 -0.09 -0.04 1.68 1.50 1dfiD1 LYS 7 HE2 -0.02 -0.16 0.05 -0.04 2.99 2.83 1dfiD1 LYS 7 HE3 -0.03 0.20 0.10 -0.04 2.99 3.21 1dfiD1 ARG 8 H -0.19 0.18 0.17 -0.55 8.46 8.08 1dfiD1 ARG 8 HA -0.42 0.32 0.96 -0.75 4.34 4.44 1dfiD1 ARG 8 HB2 -0.62 -0.13 0.29 -0.04 1.90 1.40 1dfiD1 ARG 8 HB3 -2.59 0.01 0.06 -0.04 1.80 -0.76 1dfiD1 ARG 8 HG2 -0.73 0.01 -0.08 -0.04 1.67 0.83 1dfiD1 ARG 8 HG3 -0.43 0.01 -0.20 -0.04 1.67 1.02 1dfiD1 ARG 8 HD2 -0.42 0.04 0.04 -0.04 3.22 2.83 1dfiD1 ARG 8 HD3 -1.31 0.04 0.09 -0.04 3.22 2.00 1dfiD1 ILE 9 H 0.10 0.61 0.21 -0.55 8.25 8.63 1dfiD1 ILE 9 HA 0.30 0.27 0.91 -0.75 4.18 4.91 1dfiD1 ILE 9 HB 0.11 -0.06 -0.04 -0.04 1.89 1.86 1dfiD1 ILE 9 HG12 0.04 -0.05 -0.33 -0.04 1.49 1.10 1dfiD1 ILE 9 HG13 0.05 -0.04 -0.19 -0.04 1.21 1.00 1dfiD1 ILE 9 HG23 0.13 0.01 -0.38 -0.04 0.93 0.65 1dfiD1 ILE 9 HD13 0.04 0.04 -0.26 -0.04 0.88 0.66 1dfiD1 LEU 10 H 0.54 0.60 0.34 -0.55 8.37 9.30 1dfiD1 LEU 10 HA 0.08 0.03 0.68 -0.75 4.35 4.38 1dfiD1 LEU 10 HB2 0.11 0.03 0.03 -0.04 1.64 1.76 1dfiD1 LEU 10 HB3 0.49 0.02 0.16 -0.04 1.64 2.26 1dfiD1 LEU 10 HG 0.04 0.01 -0.43 -0.04 1.64 1.21 1dfiD1 LEU 10 HD13 -0.19 -0.00 -0.26 -0.04 0.93 0.43 1dfiD1 LEU 10 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.56 1dfiD1 VAL 11 H -0.19 0.67 0.34 -0.55 8.24 8.51 1dfiD1 VAL 11 HA 0.06 0.10 1.05 -0.75 4.13 4.59 1dfiD1 VAL 11 HB -0.49 0.03 0.16 -0.04 2.12 1.78 1dfiD1 VAL 11 HG13 0.06 -0.06 -0.17 -0.04 0.97 0.76 1dfiD1 VAL 11 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 1dfiD1 THR 12 HA 0.04 0.03 0.65 -0.75 4.39 4.36 1dfiD1 THR 12 HB 0.12 0.66 0.32 -0.04 4.32 5.38 1dfiD1 THR 12 HG23 -0.03 -0.11 -0.17 -0.04 1.22 0.87 1dfiD1 GLY 13 H 0.04 0.14 0.13 -0.55 8.43 8.19 1dfiD1 GLY 13 HA2 0.02 -0.06 0.29 -0.51 4.01 3.75 1dfiD1 GLY 13 HA3 0.00 0.25 0.37 -0.51 4.01 4.13 1dfiD1 VAL 14 H 0.14 0.24 -0.19 -0.55 8.24 7.88 1dfiD1 VAL 14 HA 0.05 -0.08 0.54 -0.75 4.13 3.89 1dfiD1 VAL 14 HB 0.21 0.06 0.11 -0.04 2.12 2.46 1dfiD1 VAL 14 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.62 1dfiD1 VAL 14 HG23 0.31 0.02 -0.25 -0.04 0.95 0.99 1dfiD1 ALA 15 H -0.03 -0.01 0.33 -0.55 8.40 8.14 1dfiD1 ALA 15 HA 0.04 0.22 0.96 -0.75 4.34 4.81 1dfiD1 ALA 15 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1dfiD1 SER 16 H -0.12 0.05 0.33 -0.55 8.46 8.17 1dfiD1 SER 16 HA -0.21 0.27 0.63 -0.75 4.49 4.42 1dfiD1 SER 16 HB2 -0.08 0.06 0.17 -0.04 3.95 4.06 1dfiD1 SER 16 HB3 -0.05 0.15 -0.13 -0.04 3.93 3.86 1dfiD1 LYS 17 H -0.29 0.28 0.15 -0.55 8.42 8.00 1dfiD1 LYS 17 HA -0.79 0.16 0.56 -0.75 4.32 3.50 1dfiD1 LYS 17 HB2 -0.70 0.09 0.11 -0.04 1.87 1.33 1dfiD1 LYS 17 HB3 -0.52 0.03 0.10 -0.04 1.79 1.35 1dfiD1 LYS 17 HG2 -0.12 -0.07 -0.09 -0.04 1.46 1.13 1dfiD1 LYS 17 HG3 -0.06 0.01 -0.32 -0.04 1.46 1.04 1dfiD1 LYS 17 HD2 -0.11 0.04 -0.00 -0.04 1.69 1.58 1dfiD1 LYS 17 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1dfiD1 LYS 17 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 1dfiD1 LYS 17 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1dfiD1 LEU 18 H -0.11 -0.07 -0.38 -0.55 8.37 7.26 1dfiD1 LEU 18 HA 0.00 0.18 0.64 -0.75 4.35 4.42 1dfiD1 LEU 18 HB2 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1dfiD1 LEU 18 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 1dfiD1 LEU 18 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 1dfiD1 LEU 18 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 1dfiD1 LEU 18 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 1dfiD1 SER 19 H -0.05 0.11 -0.32 -0.55 8.46 7.65 1dfiD1 SER 19 HA 0.00 0.14 0.64 -0.75 4.49 4.51 1dfiD1 SER 19 HB2 -0.00 0.14 0.25 -0.04 3.95 4.29 1dfiD1 SER 19 HB3 -0.03 -0.11 0.24 -0.04 3.93 3.99 1dfiD1 ILE 20 H 0.01 0.19 0.21 -0.55 8.25 8.11 1dfiD1 ILE 20 HA 0.02 0.03 0.39 -0.75 4.18 3.87 1dfiD1 ILE 20 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1dfiD1 ILE 20 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 1dfiD1 ILE 20 HG13 -0.00 -0.03 0.12 -0.04 1.21 1.25 1dfiD1 ILE 20 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 1dfiD1 ILE 20 HD13 -0.00 0.03 0.00 -0.04 0.88 0.86 1dfiD1 ALA 21 H 0.03 0.09 -0.23 -0.55 8.40 7.75 1dfiD1 ALA 21 HA 0.04 0.12 0.37 -0.75 4.34 4.12 1dfiD1 ALA 21 HB3 0.06 0.05 -0.10 -0.04 1.41 1.39 1dfiD1 TYR 22 H 0.11 0.17 -0.32 -0.55 8.29 7.70 1dfiD1 TYR 22 HA -0.00 0.09 0.37 -0.75 4.56 4.26 1dfiD1 TYR 22 HB2 -0.20 0.06 0.17 -0.04 3.06 3.06 1dfiD1 TYR 22 HB3 -0.09 0.09 0.08 -0.04 2.98 3.02 1dfiD1 TYR 22 HD2 -0.11 0.08 -0.02 -0.04 7.15 7.06 1dfiD1 TYR 22 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 1dfiD1 GLY 23 H 0.05 0.31 -0.20 -0.55 8.43 8.05 1dfiD1 GLY 23 HA2 -0.13 -0.00 0.21 -0.51 4.01 3.58 1dfiD1 GLY 23 HA3 -0.01 -0.01 0.21 -0.51 4.01 3.70 1dfiD1 ILE 24 H 0.00 0.32 -0.36 -0.55 8.25 7.66 1dfiD1 ILE 24 HA 0.01 -0.01 0.47 -0.75 4.18 3.90 1dfiD1 ILE 24 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1dfiD1 ILE 24 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1dfiD1 ILE 24 HG13 0.02 0.10 -0.08 -0.04 1.21 1.21 1dfiD1 ILE 24 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1dfiD1 ILE 24 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1dfiD1 ALA 25 H -0.00 0.65 -0.08 -0.55 8.40 8.42 1dfiD1 ALA 25 HA 0.04 0.06 0.33 -0.75 4.34 4.02 1dfiD1 ALA 25 HB3 0.16 0.01 0.07 -0.04 1.41 1.60 1dfiD1 GLN 26 H -0.23 0.56 -0.15 -0.55 8.47 8.11 1dfiD1 GLN 26 HA -0.05 0.08 0.35 -0.75 4.36 3.98 1dfiD1 GLN 26 HB2 -0.26 0.07 0.07 -0.04 2.15 1.99 1dfiD1 GLN 26 HB3 -0.10 -0.03 -0.21 -0.04 2.02 1.64 1dfiD1 GLN 26 HG2 -0.19 0.04 -0.01 -0.04 2.40 2.19 1dfiD1 GLN 26 HG3 -0.96 -0.00 -0.05 -0.04 2.39 1.34 1dfiD1 GLN 26 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.80 1dfiD1 GLN 26 HE22 -0.42 -0.02 -0.16 -0.04 7.69 7.06 1dfiD1 ALA 27 H -0.04 0.43 -0.23 -0.55 8.40 8.01 1dfiD1 ALA 27 HA -0.01 0.03 0.48 -0.75 4.34 4.09 1dfiD1 ALA 27 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1dfiD1 MET 28 H 0.01 0.52 -0.20 -0.55 8.47 8.26 1dfiD1 MET 28 HA -0.03 0.00 0.31 -0.75 4.52 4.05 1dfiD1 MET 28 HB2 0.05 0.11 0.08 -0.04 2.15 2.35 1dfiD1 MET 28 HB3 0.03 -0.00 -0.11 -0.04 2.03 1.91 1dfiD1 MET 28 HG2 0.04 -0.09 -0.08 -0.04 2.63 2.46 1dfiD1 MET 28 HG3 0.03 0.30 0.00 -0.04 2.56 2.86 1dfiD1 MET 28 HE3 0.05 -0.01 -0.25 -0.04 2.10 1.86 1dfiD1 HIS 29 H 0.12 0.58 -0.20 -0.55 8.41 8.37 1dfiD1 HIS 29 HA 0.01 0.19 0.44 -0.75 4.63 4.51 1dfiD1 HIS 29 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 1dfiD1 HIS 29 HB3 0.01 -0.00 0.15 -0.04 3.20 3.31 1dfiD1 HIS 29 HD2 0.08 0.15 0.10 -0.04 6.97 7.25 1dfiD1 HIS 29 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 1dfiD1 ARG 30 H 0.01 0.43 -0.28 -0.55 8.46 8.07 1dfiD1 ARG 30 HA -0.13 0.01 0.38 -0.75 4.34 3.85 1dfiD1 ARG 30 HB2 -0.01 0.15 0.21 -0.04 1.90 2.20 1dfiD1 ARG 30 HB3 -0.06 0.10 0.10 -0.04 1.80 1.89 1dfiD1 ARG 30 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 1dfiD1 ARG 30 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.63 1dfiD1 ARG 30 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1dfiD1 ARG 30 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 1dfiD1 GLU 31 H -0.15 0.35 -0.47 -0.55 8.60 7.78 1dfiD1 GLU 31 HA -0.26 0.10 0.67 -0.75 4.29 4.04 1dfiD1 GLU 31 HB2 -0.39 0.12 0.03 -0.04 2.09 1.81 1dfiD1 GLU 31 HB3 -0.90 -0.25 0.09 -0.04 1.99 0.89 1dfiD1 GLU 31 HG2 -0.24 0.15 -0.04 -0.04 2.34 2.16 1dfiD1 GLU 31 HG3 -0.61 -0.06 -0.06 -0.04 2.34 1.57 1dfiD1 GLY 32 H -0.18 0.43 -0.50 -0.55 8.43 7.64 1dfiD1 GLY 32 HA2 -0.13 0.03 0.24 -0.51 4.01 3.65 1dfiD1 GLY 32 HA3 -0.10 0.14 0.68 -0.51 4.01 4.22 1dfiD1 ALA 33 H -0.06 0.38 -0.01 -0.55 8.40 8.17 1dfiD1 ALA 33 HA -0.02 0.19 0.59 -0.75 4.34 4.35 1dfiD1 ALA 33 HB3 0.02 -0.03 -0.19 -0.04 1.41 1.16 1dfiD1 GLU 34 H -0.01 0.74 0.39 -0.55 8.60 9.18 1dfiD1 GLU 34 HA 0.18 0.11 0.69 -0.75 4.29 4.51 1dfiD1 GLU 34 HB2 -0.10 0.10 0.21 -0.04 2.09 2.27 1dfiD1 GLU 34 HB3 0.20 -0.04 0.05 -0.04 1.99 2.16 1dfiD1 GLU 34 HG2 0.12 0.02 0.06 -0.04 2.34 2.50 1dfiD1 GLU 34 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1dfiD1 LEU 35 H 0.29 0.23 0.15 -0.55 8.37 8.49 1dfiD1 LEU 35 HA 0.31 0.31 1.15 -0.75 4.35 5.37 1dfiD1 LEU 35 HB2 0.22 0.00 -0.01 -0.04 1.64 1.81 1dfiD1 LEU 35 HB3 -0.27 0.00 -0.02 -0.04 1.64 1.31 1dfiD1 LEU 35 HG 0.18 0.12 -0.40 -0.04 1.64 1.50 1dfiD1 LEU 35 HD13 0.16 -0.01 -0.04 -0.04 0.93 0.99 1dfiD1 LEU 35 HD23 0.05 0.00 -0.18 -0.04 0.89 0.72 1dfiD1 ALA 36 H -0.01 0.55 0.35 -0.55 8.40 8.75 1dfiD1 ALA 36 HA -0.20 0.14 0.82 -0.75 4.34 4.35 1dfiD1 ALA 36 HB3 -0.81 -0.01 -0.02 -0.04 1.41 0.53 1dfiD1 PHE 37 H 0.07 0.67 0.31 -0.55 8.34 8.84 1dfiD1 PHE 37 HA 0.02 0.39 1.06 -0.75 4.62 5.34 1dfiD1 PHE 37 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1dfiD1 PHE 37 HB3 0.07 -0.04 0.04 -0.04 3.06 3.10 1dfiD1 PHE 37 HD2 0.05 0.02 -0.14 -0.04 7.28 7.17 1dfiD1 PHE 37 HE2 0.07 0.01 -0.17 -0.04 7.38 7.25 1dfiD1 PHE 37 HZ 0.06 0.04 -0.14 -0.04 7.32 7.24 1dfiD1 THR 38 H 0.13 0.39 0.37 -0.55 8.28 8.63 1dfiD1 THR 38 HA 0.02 0.42 1.15 -0.75 4.39 5.22 1dfiD1 THR 38 HB -0.14 -0.04 0.01 -0.04 4.32 4.11 1dfiD1 THR 38 HG23 -0.19 0.01 -0.25 -0.04 1.22 0.75 1dfiD1 TYR 39 H -0.29 0.52 0.36 -0.55 8.29 8.34 1dfiD1 TYR 39 HA 0.01 0.11 0.76 -0.75 4.56 4.70 1dfiD1 TYR 39 HB2 0.01 -0.11 0.01 -0.04 3.06 2.93 1dfiD1 TYR 39 HB3 0.03 0.13 -0.21 -0.04 2.98 2.89 1dfiD1 TYR 39 HD2 -0.01 0.11 -0.35 -0.04 7.15 6.86 1dfiD1 TYR 39 HE2 -0.04 0.01 -0.47 -0.04 6.85 6.31 1dfiD1 GLN 40 H 0.06 0.14 0.16 -0.55 8.47 8.28 1dfiD1 GLN 40 HA -0.12 0.34 0.51 -0.75 4.36 4.33 1dfiD1 GLN 40 HB2 -0.02 0.04 0.17 -0.04 2.15 2.30 1dfiD1 GLN 40 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.05 1dfiD1 GLN 40 HG2 -0.07 -0.02 -0.11 -0.04 2.40 2.16 1dfiD1 GLN 40 HG3 -0.07 -0.01 0.11 -0.04 2.39 2.37 1dfiD1 GLN 40 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.77 1dfiD1 GLN 40 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.48 1dfiD1 ASN 41 H 0.10 0.10 0.07 -0.55 8.53 8.25 1dfiD1 ASN 41 HA -0.00 0.29 0.87 -0.75 4.76 5.16 1dfiD1 ASN 41 HB2 0.02 -0.05 0.14 -0.04 2.88 2.94 1dfiD1 ASN 41 HB3 -0.01 0.11 -0.06 -0.04 2.79 2.79 1dfiD1 ASN 41 HD21 0.02 0.11 -0.03 -0.04 7.03 7.08 1dfiD1 ASN 41 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.66 1dfiD1 ASP 42 H 0.06 0.23 0.15 -0.55 8.40 8.29 1dfiD1 ASP 42 HA 0.20 0.12 0.34 -0.75 4.63 4.53 1dfiD1 ASP 42 HB2 0.03 -0.01 0.13 -0.04 2.71 2.81 1dfiD1 ASP 42 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 1dfiD1 LYS 43 H 0.03 0.05 -0.21 -0.55 8.42 7.74 1dfiD1 LYS 43 HA -0.01 0.13 0.42 -0.75 4.32 4.10 1dfiD1 LYS 43 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 1dfiD1 LYS 43 HB3 0.01 -0.09 0.04 -0.04 1.79 1.72 1dfiD1 LYS 43 HG2 0.01 0.03 -0.53 -0.04 1.46 0.92 1dfiD1 LYS 43 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 1dfiD1 LYS 43 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1dfiD1 LYS 43 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.57 1dfiD1 LYS 43 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1dfiD1 LYS 43 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1dfiD1 LEU 44 H 0.06 0.22 -0.30 -0.55 8.37 7.81 1dfiD1 LEU 44 HA -0.00 0.14 0.60 -0.75 4.35 4.34 1dfiD1 LEU 44 HB2 0.18 0.09 0.08 -0.04 1.64 1.96 1dfiD1 LEU 44 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 1dfiD1 LEU 44 HG 0.06 -0.11 0.05 -0.04 1.64 1.60 1dfiD1 LEU 44 HD13 0.08 -0.02 0.12 -0.04 0.93 1.07 1dfiD1 LEU 44 HD23 0.04 0.04 0.03 -0.04 0.89 0.96 1dfiD1 LYS 45 H -0.15 0.27 -0.23 -0.55 8.42 7.75 1dfiD1 LYS 45 HA -0.86 0.02 0.26 -0.75 4.32 2.99 1dfiD1 LYS 45 HB2 -0.56 -0.03 0.06 -0.04 1.87 1.31 1dfiD1 LYS 45 HB3 -0.26 0.06 0.07 -0.04 1.79 1.62 1dfiD1 LYS 45 HG2 -0.39 0.00 -0.24 -0.04 1.46 0.79 1dfiD1 LYS 45 HG3 -0.99 0.00 -0.09 -0.04 1.46 0.34 1dfiD1 LYS 45 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.50 1dfiD1 LYS 45 HD3 -0.14 0.02 -0.07 -0.04 1.68 1.44 1dfiD1 LYS 45 HE2 -0.10 0.06 -0.05 -0.04 2.99 2.85 1dfiD1 LYS 45 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.96 1dfiD1 GLY 46 H -0.18 0.20 -0.19 -0.55 8.43 7.71 1dfiD1 GLY 46 HA2 -0.20 0.09 0.34 -0.51 4.01 3.72 1dfiD1 GLY 46 HA3 -0.16 0.05 0.26 -0.51 4.01 3.65 1dfiD1 ARG 47 H -0.18 0.15 -0.22 -0.55 8.46 7.66 1dfiD1 ARG 47 HA -0.50 0.02 0.34 -0.75 4.34 3.44 1dfiD1 ARG 47 HB2 -0.07 -0.00 0.16 -0.04 1.90 1.95 1dfiD1 ARG 47 HB3 0.09 0.07 0.05 -0.04 1.80 1.97 1dfiD1 ARG 47 HG2 0.65 -0.05 -0.04 -0.04 1.67 2.18 1dfiD1 ARG 47 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1dfiD1 ARG 47 HD2 0.05 -0.02 0.08 -0.04 3.22 3.29 1dfiD1 ARG 47 HD3 0.19 0.29 0.12 -0.04 3.22 3.78 1dfiD1 VAL 48 H -0.13 0.52 -0.09 -0.55 8.24 8.00 1dfiD1 VAL 48 HA 0.34 -0.03 0.29 -0.75 4.13 3.98 1dfiD1 VAL 48 HB -0.16 0.04 0.00 -0.04 2.12 1.96 1dfiD1 VAL 48 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 1dfiD1 VAL 48 HG23 0.15 0.01 -0.01 -0.04 0.95 1.06 1dfiD1 GLU 49 H -0.28 0.67 -0.19 -0.55 8.60 8.25 1dfiD1 GLU 49 HA -0.19 0.01 0.23 -0.75 4.29 3.59 1dfiD1 GLU 49 HB2 -0.23 0.14 0.14 -0.04 2.09 2.10 1dfiD1 GLU 49 HB3 -0.18 -0.03 -0.09 -0.04 1.99 1.65 1dfiD1 GLU 49 HG2 -0.12 0.03 -0.00 -0.04 2.34 2.20 1dfiD1 GLU 49 HG3 -0.18 -0.04 -0.03 -0.04 2.34 2.05 1dfiD1 GLU 50 H -0.47 0.45 -0.30 -0.55 8.60 7.73 1dfiD1 GLU 50 HA -0.22 0.03 0.48 -0.75 4.29 3.82 1dfiD1 GLU 50 HB2 -0.81 0.14 0.21 -0.04 2.09 1.59 1dfiD1 GLU 50 HB3 -0.34 -0.07 -0.05 -0.04 1.99 1.50 1dfiD1 GLU 50 HG2 -0.21 -0.03 0.02 -0.04 2.34 2.08 1dfiD1 GLU 50 HG3 -0.30 0.17 0.03 -0.04 2.34 2.19 1dfiD1 PHE 51 H -0.90 0.47 0.02 -0.55 8.34 7.39 1dfiD1 PHE 51 HA -0.09 -0.01 0.37 -0.75 4.62 4.14 1dfiD1 PHE 51 HB2 -0.27 0.09 -0.01 -0.04 3.15 2.91 1dfiD1 PHE 51 HB3 0.00 -0.06 -0.02 -0.04 3.06 2.95 1dfiD1 PHE 51 HD2 -0.21 0.00 -0.06 -0.04 7.28 6.97 1dfiD1 PHE 51 HE2 -0.15 -0.04 -0.26 -0.04 7.38 6.88 1dfiD1 PHE 51 HZ -0.13 -0.02 -0.10 -0.04 7.32 7.03 1dfiD1 ALA 52 H -0.29 0.67 -0.20 -0.55 8.40 8.04 1dfiD1 ALA 52 HA -0.50 0.01 0.20 -0.75 4.34 3.29 1dfiD1 ALA 52 HB3 -0.33 0.01 -0.13 -0.04 1.41 0.92 1dfiD1 ALA 53 H -0.13 0.40 -0.29 -0.55 8.40 7.84 1dfiD1 ALA 53 HA -0.03 0.07 0.41 -0.75 4.34 4.05 1dfiD1 ALA 53 HB3 -0.06 0.03 0.13 -0.04 1.41 1.46 1dfiD1 GLN 54 H -0.05 0.47 -0.09 -0.55 8.47 8.26 1dfiD1 GLN 54 HA -0.01 -0.04 0.39 -0.75 4.36 3.96 1dfiD1 GLN 54 HB2 0.05 0.28 0.20 -0.04 2.15 2.64 1dfiD1 GLN 54 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.93 1dfiD1 GLN 54 HG2 0.02 -0.04 0.06 -0.04 2.40 2.39 1dfiD1 GLN 54 HG3 -0.01 0.11 0.05 -0.04 2.39 2.50 1dfiD1 GLN 54 HE21 0.13 -0.08 -0.02 -0.04 6.97 6.96 1dfiD1 GLN 54 HE22 0.08 0.04 -0.00 -0.04 7.69 7.77 1dfiD1 LEU 55 H -0.06 0.36 -0.64 -0.55 8.37 7.48 1dfiD1 LEU 55 HA -0.66 0.11 0.73 -0.75 4.35 3.78 1dfiD1 LEU 55 HB2 0.06 0.02 0.04 -0.04 1.64 1.72 1dfiD1 LEU 55 HB3 -0.21 -0.01 0.12 -0.04 1.64 1.50 1dfiD1 LEU 55 HG 0.02 0.12 -0.12 -0.04 1.64 1.62 1dfiD1 LEU 55 HD13 0.13 -0.04 -0.19 -0.04 0.93 0.79 1dfiD1 LEU 55 HD23 -0.16 0.02 -0.17 -0.04 0.89 0.54 1dfiD1 GLY 56 H -0.03 0.73 -0.45 -0.55 8.43 8.14 1dfiD1 GLY 56 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 1dfiD1 GLY 56 HA3 0.13 0.01 0.44 -0.51 4.01 4.08 1dfiD1 SER 57 H 0.05 0.76 -0.07 -0.55 8.46 8.66 1dfiD1 SER 57 HA 0.12 0.20 1.13 -0.75 4.49 5.19 1dfiD1 SER 57 HB2 0.30 0.10 -0.11 -0.04 3.95 4.20 1dfiD1 SER 57 HB3 0.31 -0.11 -0.14 -0.04 3.93 3.96 1dfiD1 ASP 58 H 0.06 0.16 0.18 -0.55 8.40 8.24 1dfiD1 ASP 58 HA -0.01 0.12 0.55 -0.75 4.63 4.53 1dfiD1 ASP 58 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 1dfiD1 ASP 58 HB3 -0.02 0.02 -0.28 -0.04 2.70 2.38 1dfiD1 ILE 59 H 0.01 0.08 0.06 -0.55 8.25 7.84 1dfiD1 ILE 59 HA -0.11 0.12 0.80 -0.75 4.18 4.24 1dfiD1 ILE 59 HB -0.31 0.02 0.29 -0.04 1.89 1.86 1dfiD1 ILE 59 HG12 -0.28 0.04 -0.03 -0.04 1.49 1.18 1dfiD1 ILE 59 HG13 -0.12 -0.18 0.03 -0.04 1.21 0.90 1dfiD1 ILE 59 HG23 -0.47 0.01 -0.06 -0.04 0.93 0.37 1dfiD1 ILE 59 HD13 -0.68 0.06 -0.04 -0.04 0.88 0.17 1dfiD1 VAL 60 H -0.03 0.32 0.09 -0.55 8.24 8.07 1dfiD1 VAL 60 HA 0.12 0.23 0.80 -0.75 4.13 4.53 1dfiD1 VAL 60 HB -0.02 0.01 0.03 -0.04 2.12 2.09 1dfiD1 VAL 60 HG13 0.00 -0.03 -0.26 -0.04 0.97 0.64 1dfiD1 VAL 60 HG23 -0.02 0.01 -0.45 -0.04 0.95 0.45 1dfiD1 LEU 61 H 0.06 0.79 0.28 -0.55 8.37 8.96 1dfiD1 LEU 61 HA 0.04 0.14 1.03 -0.75 4.35 4.81 1dfiD1 LEU 61 HB2 -0.17 0.02 0.01 -0.04 1.64 1.46 1dfiD1 LEU 61 HB3 -0.15 0.02 0.04 -0.04 1.64 1.52 1dfiD1 LEU 61 HG -0.13 -0.06 -0.32 -0.04 1.64 1.09 1dfiD1 LEU 61 HD13 -0.22 0.02 -0.07 -0.04 0.93 0.63 1dfiD1 LEU 61 HD23 -0.07 0.09 -0.13 -0.04 0.89 0.74 1dfiD1 GLN 62 H -0.16 0.14 0.16 -0.55 8.47 8.06 1dfiD1 GLN 62 HA -1.42 0.11 0.70 -0.75 4.36 3.01 1dfiD1 GLN 62 HB2 -0.51 -0.03 0.04 -0.04 2.15 1.60 1dfiD1 GLN 62 HB3 -0.29 -0.01 0.09 -0.04 2.02 1.77 1dfiD1 GLN 62 HG2 -0.54 0.22 -0.00 -0.04 2.40 2.04 1dfiD1 GLN 62 HG3 -0.69 -0.15 -0.30 -0.04 2.39 1.21 1dfiD1 GLN 62 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.74 1dfiD1 GLN 62 HE22 -0.19 0.02 -0.25 -0.04 7.69 7.24 1dfiD1 CYS 63 H -0.39 0.78 0.28 -0.55 8.50 8.62 1dfiD1 CYS 63 HA -0.19 0.07 0.42 -0.75 4.58 4.13 1dfiD1 CYS 63 HB2 -0.24 0.15 -0.22 -0.04 2.97 2.62 1dfiD1 CYS 63 HB3 -0.18 -0.08 -0.07 -0.04 2.97 2.60 1dfiD1 ASP 64 H -0.10 0.20 0.03 -0.55 8.40 7.97 1dfiD1 ASP 64 HA -0.07 0.11 0.82 -0.75 4.63 4.74 1dfiD1 ASP 64 HB2 -0.08 0.13 0.10 -0.04 2.71 2.83 1dfiD1 ASP 64 HB3 -0.05 -0.06 0.22 -0.04 2.70 2.77 1dfiD1 VAL 65 H -0.02 0.22 0.06 -0.55 8.24 7.95 1dfiD1 VAL 65 HA 0.02 0.17 0.33 -0.75 4.13 3.90 1dfiD1 VAL 65 HB 0.10 0.04 0.06 -0.04 2.12 2.28 1dfiD1 VAL 65 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1dfiD1 VAL 65 HG23 0.06 0.01 -0.03 -0.04 0.95 0.94 1dfiD1 ALA 66 H 0.00 -0.02 -0.39 -0.55 8.40 7.45 1dfiD1 ALA 66 HA 0.07 0.12 0.37 -0.75 4.34 4.14 1dfiD1 ALA 66 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1dfiD1 GLU 67 H 0.01 0.38 -0.35 -0.55 8.60 8.10 1dfiD1 GLU 67 HA 0.03 0.20 0.94 -0.75 4.29 4.70 1dfiD1 GLU 67 HB2 -0.01 0.05 0.16 -0.04 2.09 2.24 1dfiD1 GLU 67 HB3 0.00 -0.16 0.03 -0.04 1.99 1.82 1dfiD1 GLU 67 HG2 -0.00 -0.05 -0.20 -0.04 2.34 2.05 1dfiD1 GLU 67 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1dfiD1 ASP 68 H 0.04 0.23 0.13 -0.55 8.40 8.26 1dfiD1 ASP 68 HA 0.07 0.14 0.29 -0.75 4.63 4.38 1dfiD1 ASP 68 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 1dfiD1 ASP 68 HB3 0.06 0.07 0.02 -0.04 2.70 2.82 1dfiD1 ALA 69 H 0.02 0.05 -0.27 -0.55 8.40 7.65 1dfiD1 ALA 69 HA 0.02 0.14 0.46 -0.75 4.34 4.21 1dfiD1 ALA 69 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1dfiD1 SER 70 H -0.01 0.08 -0.13 -0.55 8.46 7.85 1dfiD1 SER 70 HA -0.05 0.04 0.32 -0.75 4.49 4.05 1dfiD1 SER 70 HB2 -0.04 -0.08 0.17 -0.04 3.95 3.96 1dfiD1 SER 70 HB3 -0.04 0.38 0.15 -0.04 3.93 4.39 1dfiD1 ILE 71 H 0.00 0.27 -0.47 -0.55 8.25 7.50 1dfiD1 ILE 71 HA -0.08 0.03 0.39 -0.75 4.18 3.77 1dfiD1 ILE 71 HB 0.06 0.08 0.08 -0.04 1.89 2.06 1dfiD1 ILE 71 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.25 1dfiD1 ILE 71 HG13 0.01 0.08 -0.10 -0.04 1.21 1.15 1dfiD1 ILE 71 HG23 0.17 0.02 -0.22 -0.04 0.93 0.86 1dfiD1 ILE 71 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 1dfiD1 ASP 72 H 0.05 0.53 -0.00 -0.55 8.40 8.43 1dfiD1 ASP 72 HA 0.14 0.07 0.33 -0.75 4.63 4.41 1dfiD1 ASP 72 HB2 0.04 -0.00 0.21 -0.04 2.71 2.91 1dfiD1 ASP 72 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 1dfiD1 THR 73 H 0.00 0.72 -0.14 -0.55 8.28 8.30 1dfiD1 THR 73 HA -0.00 0.02 0.42 -0.75 4.39 4.07 1dfiD1 THR 73 HB -0.05 0.07 0.15 -0.04 4.32 4.45 1dfiD1 THR 73 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.01 1dfiD1 MET 74 H -0.10 0.55 -0.07 -0.55 8.47 8.30 1dfiD1 MET 74 HA -0.16 -0.06 0.33 -0.75 4.52 3.89 1dfiD1 MET 74 HB2 -0.22 0.11 0.19 -0.04 2.15 2.19 1dfiD1 MET 74 HB3 -0.37 0.13 0.13 -0.04 2.03 1.88 1dfiD1 MET 74 HG2 -0.29 -0.09 -0.04 -0.04 2.63 2.16 1dfiD1 MET 74 HG3 -0.31 -0.03 -0.20 -0.04 2.56 1.97 1dfiD1 MET 74 HE3 -1.01 0.00 -0.13 -0.04 2.10 0.92 1dfiD1 PHE 75 H -0.02 0.49 -0.28 -0.55 8.34 7.98 1dfiD1 PHE 75 HA -0.07 0.02 0.40 -0.75 4.62 4.22 1dfiD1 PHE 75 HB2 -0.01 0.06 0.06 -0.04 3.15 3.23 1dfiD1 PHE 75 HB3 0.03 0.06 0.01 -0.04 3.06 3.12 1dfiD1 PHE 75 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 1dfiD1 PHE 75 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.16 1dfiD1 PHE 75 HZ -0.31 -0.04 -0.15 -0.04 7.32 6.77 1dfiD1 ALA 76 H 0.06 0.45 -0.22 -0.55 8.40 8.14 1dfiD1 ALA 76 HA 0.07 0.05 0.28 -0.75 4.34 3.98 1dfiD1 ALA 76 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1dfiD1 GLU 77 H -0.03 0.55 0.02 -0.55 8.60 8.60 1dfiD1 GLU 77 HA -0.03 -0.00 0.42 -0.75 4.29 3.93 1dfiD1 GLU 77 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.09 1dfiD1 GLU 77 HB3 -0.10 0.10 0.12 -0.04 1.99 2.07 1dfiD1 GLU 77 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.15 1dfiD1 GLU 77 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.26 1dfiD1 LEU 78 H -0.09 0.68 -0.13 -0.55 8.37 8.28 1dfiD1 LEU 78 HA -0.21 -0.09 0.29 -0.75 4.35 3.59 1dfiD1 LEU 78 HB2 -0.24 -0.00 0.07 -0.04 1.64 1.42 1dfiD1 LEU 78 HB3 0.01 0.13 0.07 -0.04 1.64 1.80 1dfiD1 LEU 78 HG -0.16 0.15 -0.21 -0.04 1.64 1.38 1dfiD1 LEU 78 HD13 -0.73 -0.04 -0.02 -0.04 0.93 0.10 1dfiD1 LEU 78 HD23 -0.41 -0.01 -0.11 -0.04 0.89 0.32 1dfiD1 GLY 79 H 0.06 0.51 -0.35 -0.55 8.43 8.10 1dfiD1 GLY 79 HA2 0.14 0.29 0.06 -0.51 4.01 4.00 1dfiD1 GLY 79 HA3 0.10 0.02 0.24 -0.51 4.01 3.86 1dfiD1 LYS 80 H 0.01 0.57 -0.47 -0.55 8.42 7.98 1dfiD1 LYS 80 HA 0.04 0.00 0.45 -0.75 4.32 4.05 1dfiD1 LYS 80 HB2 -0.02 0.24 0.18 -0.04 1.87 2.24 1dfiD1 LYS 80 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 1dfiD1 LYS 80 HG2 0.01 -0.12 0.03 -0.04 1.46 1.34 1dfiD1 LYS 80 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1dfiD1 LYS 80 HD2 0.00 0.54 0.23 -0.04 1.69 2.42 1dfiD1 LYS 80 HD3 -0.01 -0.13 0.11 -0.04 1.68 1.61 1dfiD1 LYS 80 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.84 1dfiD1 LYS 80 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1dfiD1 VAL 81 H -0.02 0.33 -0.15 -0.55 8.24 7.85 1dfiD1 VAL 81 HA 0.08 0.10 0.75 -0.75 4.13 4.30 1dfiD1 VAL 81 HB -0.32 0.06 0.08 -0.04 2.12 1.90 1dfiD1 VAL 81 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.86 1dfiD1 VAL 81 HG23 -0.10 -0.03 -0.05 -0.04 0.95 0.74 1dfiD1 TRP 82 H 0.14 0.77 0.11 -0.55 7.97 8.44 1dfiD1 TRP 82 HA 0.05 0.18 0.89 -0.75 4.62 4.98 1dfiD1 TRP 82 HB2 -0.08 -0.04 0.08 -0.04 3.23 3.14 1dfiD1 TRP 82 HB3 0.08 0.12 -0.06 -0.04 3.23 3.33 1dfiD1 TRP 82 HD1 0.02 0.31 -0.47 -0.04 7.22 7.04 1dfiD1 TRP 82 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.08 1dfiD1 TRP 82 HE3 -0.37 0.01 -0.12 -0.04 7.59 7.08 1dfiD1 TRP 82 HZ2 0.03 0.01 -0.35 -0.04 7.44 7.09 1dfiD1 TRP 82 HZ3 -0.02 -0.07 -0.48 -0.04 7.13 6.52 1dfiD1 TRP 82 HH2 -0.01 0.03 -0.37 -0.04 7.19 6.80 1dfiD1 PRO 83 HA 0.16 0.04 0.50 -0.51 4.44 4.63 1dfiD1 PRO 83 HB2 0.09 -0.02 -0.03 -0.04 2.28 2.27 1dfiD1 PRO 83 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 1dfiD1 PRO 83 HG2 0.11 -0.02 0.07 -0.04 2.03 2.14 1dfiD1 PRO 83 HG3 0.10 0.01 -0.00 -0.04 2.03 2.09 1dfiD1 PRO 83 HD2 0.23 0.30 -0.21 -0.04 3.68 3.96 1dfiD1 PRO 83 HD3 0.16 0.28 -0.60 -0.04 3.65 3.45 1dfiD1 LYS 84 H 0.19 0.24 -0.13 -0.55 8.42 8.16 1dfiD1 LYS 84 HA 0.16 0.31 0.74 -0.75 4.32 4.78 1dfiD1 LYS 84 HB2 0.04 -0.11 0.04 -0.04 1.87 1.80 1dfiD1 LYS 84 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 1dfiD1 LYS 84 HG2 0.04 -0.11 -0.14 -0.04 1.46 1.21 1dfiD1 LYS 84 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1dfiD1 LYS 84 HD2 0.03 0.07 0.07 -0.04 1.69 1.82 1dfiD1 LYS 84 HD3 0.06 0.14 0.07 -0.04 1.68 1.91 1dfiD1 LYS 84 HE2 0.01 -0.15 -0.00 -0.04 2.99 2.81 1dfiD1 LYS 84 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.95 1dfiD1 PHE 85 H 0.05 0.78 0.40 -0.55 8.34 9.01 1dfiD1 PHE 85 HA -0.19 0.09 0.51 -0.75 4.62 4.27 1dfiD1 PHE 85 HB2 -0.10 0.05 0.25 -0.04 3.15 3.30 1dfiD1 PHE 85 HB3 0.20 0.07 -0.02 -0.04 3.06 3.27 1dfiD1 PHE 85 HD2 0.26 0.11 -0.06 -0.04 7.28 7.55 1dfiD1 PHE 85 HE2 0.27 0.01 -0.12 -0.04 7.38 7.49 1dfiD1 PHE 85 HZ 0.23 -0.07 -0.14 -0.04 7.32 7.31 1dfiD1 ASP 86 H 0.07 0.67 0.39 -0.55 8.40 8.98 1dfiD1 ASP 86 HA -0.18 0.19 1.25 -0.75 4.63 5.13 1dfiD1 ASP 86 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.74 1dfiD1 ASP 86 HB3 -0.08 0.11 0.18 -0.04 2.70 2.87 1dfiD1 GLY 87 H -0.24 0.10 0.08 -0.55 8.43 7.82 1dfiD1 GLY 87 HA2 -0.12 -0.04 0.24 -0.51 4.01 3.59 1dfiD1 GLY 87 HA3 -0.05 0.46 1.10 -0.51 4.01 5.01 1dfiD1 PHE 88 H -0.19 0.35 0.36 -0.55 8.34 8.32 1dfiD1 PHE 88 HA 0.22 0.26 0.78 -0.75 4.62 5.13 1dfiD1 PHE 88 HB2 0.27 0.07 0.06 -0.04 3.15 3.51 1dfiD1 PHE 88 HB3 0.47 0.02 -0.20 -0.04 3.06 3.32 1dfiD1 PHE 88 HD2 0.28 0.04 -0.42 -0.04 7.28 7.14 1dfiD1 PHE 88 HE2 0.22 -0.01 -0.18 -0.04 7.38 7.36 1dfiD1 PHE 88 HZ -0.10 0.04 -0.12 -0.04 7.32 7.09 1dfiD1 VAL 89 H 0.34 0.71 0.36 -0.55 8.24 9.10 1dfiD1 VAL 89 HA 0.16 0.19 0.92 -0.75 4.13 4.65 1dfiD1 VAL 89 HB 0.12 0.02 0.21 -0.04 2.12 2.43 1dfiD1 VAL 89 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.76 1dfiD1 VAL 89 HG23 0.08 0.01 -0.15 -0.04 0.95 0.86 1dfiD1 HIS 90 H 0.27 0.86 0.32 -0.55 8.41 9.32 1dfiD1 HIS 90 HA 0.22 0.04 0.71 -0.75 4.63 4.85 1dfiD1 HIS 90 HB2 0.72 0.05 -0.02 -0.04 3.26 3.97 1dfiD1 HIS 90 HB3 -0.08 0.06 0.23 -0.04 3.20 3.36 1dfiD1 HIS 90 HD2 0.25 0.04 -0.17 -0.04 6.97 7.05 1dfiD1 HIS 90 HE1 0.01 0.26 0.05 -0.04 7.75 8.02 1dfiD1 SER 91 H -0.08 0.24 -0.17 -0.55 8.46 7.91 1dfiD1 SER 91 HA -0.07 0.15 0.88 -0.75 4.49 4.69 1dfiD1 SER 91 HB2 0.01 0.06 -0.11 -0.04 3.95 3.87 1dfiD1 SER 91 HB3 -0.00 0.20 0.12 -0.04 3.93 4.21 1dfiD1 ILE 92 H -0.47 0.33 -0.17 -0.55 8.25 7.39 1dfiD1 ILE 92 HA -0.09 0.13 0.97 -0.75 4.18 4.45 1dfiD1 ILE 92 HB -0.53 0.05 0.00 -0.04 1.89 1.36 1dfiD1 ILE 92 HG12 -0.07 -0.03 -0.05 -0.04 1.49 1.29 1dfiD1 ILE 92 HG13 -0.15 -0.02 -0.60 -0.04 1.21 0.40 1dfiD1 ILE 92 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.63 1dfiD1 ILE 92 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.66 1dfiD1 GLY 93 H 0.01 0.27 0.15 -0.55 8.43 8.31 1dfiD1 GLY 93 HA2 0.06 0.16 0.61 -0.51 4.01 4.33 1dfiD1 GLY 93 HA3 0.02 0.04 0.25 -0.51 4.01 3.81 1dfiD1 PHE 94 H 0.09 0.30 0.13 -0.55 8.34 8.31 1dfiD1 PHE 94 HA -0.03 0.10 0.55 -0.75 4.62 4.49 1dfiD1 PHE 94 HB2 -0.01 0.12 -0.13 -0.04 3.15 3.09 1dfiD1 PHE 94 HB3 -0.00 -0.04 -0.14 -0.04 3.06 2.85 1dfiD1 PHE 94 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.15 1dfiD1 PHE 94 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1dfiD1 PHE 94 HZ 0.00 -0.04 -0.09 -0.04 7.32 7.16 1dfiD1 ALA 95 H -0.73 0.36 0.12 -0.55 8.40 7.61 1dfiD1 ALA 95 HA -0.55 0.11 0.53 -0.75 4.34 3.68 1dfiD1 ALA 95 HB3 -0.27 0.03 -0.04 -0.04 1.41 1.09 1dfiD1 PRO 96 HA -0.18 0.07 0.49 -0.51 4.44 4.31 1dfiD1 PRO 96 HB2 -0.07 -0.08 0.16 -0.04 2.28 2.26 1dfiD1 PRO 96 HB3 0.00 0.09 0.14 -0.04 2.02 2.20 1dfiD1 PRO 96 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 1dfiD1 PRO 96 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 1dfiD1 PRO 96 HD2 -0.22 0.15 0.26 -0.04 3.68 3.83 1dfiD1 PRO 96 HD3 -0.48 0.17 0.00 -0.04 3.65 3.30 1dfiD1 GLY 97 H -0.03 0.17 0.22 -0.55 8.43 8.24 1dfiD1 GLY 97 HA2 -0.07 0.13 0.35 -0.51 4.01 3.92 1dfiD1 GLY 97 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1dfiD1 ASP 98 H -0.02 -0.02 -0.50 -0.55 8.40 7.31 1dfiD1 ASP 98 HA -0.00 0.13 0.45 -0.75 4.63 4.45 1dfiD1 ASP 98 HB2 0.00 0.10 0.04 -0.04 2.71 2.81 1dfiD1 ASP 98 HB3 0.00 0.00 0.07 -0.04 2.70 2.74 1dfiD1 GLN 99 H -0.04 0.30 -0.18 -0.55 8.47 8.00 1dfiD1 GLN 99 HA 0.01 0.13 0.19 -0.75 4.36 3.93 1dfiD1 GLN 99 HB2 -0.08 0.13 -0.09 -0.04 2.15 2.07 1dfiD1 GLN 99 HB3 0.00 -0.13 0.03 -0.04 2.02 1.88 1dfiD1 GLN 99 HG2 -0.04 -0.06 0.10 -0.04 2.40 2.36 1dfiD1 GLN 99 HG3 -0.05 -0.05 0.08 -0.04 2.39 2.33 1dfiD1 GLN 99 HE21 0.02 0.08 0.09 -0.04 6.97 7.11 1dfiD1 GLN 99 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 1dfiD1 LEU 100 H -0.03 0.28 -0.89 -0.55 8.37 7.18 1dfiD1 LEU 100 HA 0.00 0.29 1.06 -0.75 4.35 4.94 1dfiD1 LEU 100 HB2 -0.04 0.00 0.09 -0.04 1.64 1.65 1dfiD1 LEU 100 HB3 -0.02 0.04 0.19 -0.04 1.64 1.81 1dfiD1 LEU 100 HG -0.11 -0.06 -0.33 -0.04 1.64 1.10 1dfiD1 LEU 100 HD13 -0.15 -0.03 -0.07 -0.04 0.93 0.64 1dfiD1 LEU 100 HD23 -0.12 0.07 -0.24 -0.04 0.89 0.56 1dfiD1 ASP 101 H 0.02 0.38 -0.28 -0.55 8.40 7.97 1dfiD1 ASP 101 HA 0.03 0.05 0.88 -0.75 4.63 4.84 1dfiD1 ASP 101 HB2 0.01 0.08 -0.21 -0.04 2.71 2.55 1dfiD1 ASP 101 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1dfiD1 GLY 102 H 0.04 0.08 0.11 -0.55 8.43 8.12 1dfiD1 GLY 102 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 1dfiD1 GLY 102 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 1dfiD1 ASP 103 H 0.03 0.15 0.14 -0.55 8.40 8.18 1dfiD1 ASP 103 HA 0.07 -0.02 0.42 -0.75 4.63 4.36 1dfiD1 ASP 103 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 1dfiD1 ASP 103 HB3 0.02 0.05 0.18 -0.04 2.70 2.90 1dfiD1 TYR 104 H 0.19 0.12 0.22 -0.55 8.29 8.27 1dfiD1 TYR 104 HA 0.03 0.18 0.46 -0.75 4.56 4.47 1dfiD1 TYR 104 HB2 0.04 -0.01 0.13 -0.04 3.06 3.18 1dfiD1 TYR 104 HB3 0.04 -0.02 0.14 -0.04 2.98 3.09 1dfiD1 TYR 104 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 1dfiD1 TYR 104 HE2 0.08 0.00 -0.08 -0.04 6.85 6.81 1dfiD1 VAL 105 H -0.00 0.06 -0.08 -0.55 8.24 7.67 1dfiD1 VAL 105 HA -0.47 0.11 0.41 -0.75 4.13 3.43 1dfiD1 VAL 105 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 1dfiD1 VAL 105 HG13 -0.08 0.03 -0.06 -0.04 0.97 0.82 1dfiD1 VAL 105 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1dfiD1 ASN 106 H -0.06 -0.04 -0.34 -0.55 8.53 7.55 1dfiD1 ASN 106 HA -0.06 0.10 0.40 -0.75 4.76 4.46 1dfiD1 ASN 106 HB2 -0.01 0.03 0.07 -0.04 2.88 2.92 1dfiD1 ASN 106 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.75 1dfiD1 ASN 106 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 1dfiD1 ASN 106 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1dfiD1 ALA 107 H -0.05 0.34 -0.21 -0.55 8.40 7.93 1dfiD1 ALA 107 HA -0.02 0.04 0.41 -0.75 4.34 4.02 1dfiD1 ALA 107 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1dfiD1 VAL 108 H -0.19 0.50 -0.09 -0.55 8.24 7.91 1dfiD1 VAL 108 HA 0.01 -0.09 0.46 -0.75 4.13 3.76 1dfiD1 VAL 108 HB -0.19 -0.03 0.11 -0.04 2.12 1.97 1dfiD1 VAL 108 HG13 -0.40 0.04 0.01 -0.04 0.97 0.59 1dfiD1 VAL 108 HG23 0.14 -0.04 -0.05 -0.04 0.95 0.96 1dfiD1 THR 109 H 0.05 0.06 0.28 -0.55 8.28 8.13 1dfiD1 THR 109 HA -0.02 0.34 0.84 -0.75 4.39 4.79 1dfiD1 THR 109 HB 0.01 -0.05 0.22 -0.04 4.32 4.45 1dfiD1 THR 109 HG23 -0.00 0.12 -0.12 -0.04 1.22 1.18 1dfiD1 ARG 110 H -0.00 0.28 0.18 -0.55 8.46 8.36 1dfiD1 ARG 110 HA -0.01 0.15 0.43 -0.75 4.34 4.15 1dfiD1 ARG 110 HB2 -0.05 0.08 0.12 -0.04 1.90 2.02 1dfiD1 ARG 110 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 1dfiD1 ARG 110 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.45 1dfiD1 ARG 110 HG3 -0.01 -0.00 0.08 -0.04 1.67 1.69 1dfiD1 ARG 110 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1dfiD1 ARG 110 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 1dfiD1 GLU 111 H 0.04 0.08 -0.13 -0.55 8.60 8.04 1dfiD1 GLU 111 HA 0.07 0.21 0.63 -0.75 4.29 4.45 1dfiD1 GLU 111 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1dfiD1 GLU 111 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 1dfiD1 GLU 111 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 1dfiD1 GLU 111 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1dfiD1 GLY 112 H 0.06 0.06 -0.07 -0.55 8.43 7.93 1dfiD1 GLY 112 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 1dfiD1 GLY 112 HA3 0.05 0.08 0.36 -0.51 4.01 3.99 1dfiD1 PHE 113 H 0.21 0.60 -0.21 -0.55 8.34 8.38 1dfiD1 PHE 113 HA 0.13 -0.00 0.38 -0.75 4.62 4.37 1dfiD1 PHE 113 HB2 0.04 -0.01 0.09 -0.04 3.15 3.23 1dfiD1 PHE 113 HB3 0.00 0.08 0.14 -0.04 3.06 3.25 1dfiD1 PHE 113 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 1dfiD1 PHE 113 HE2 -0.13 0.01 -0.05 -0.04 7.38 7.18 1dfiD1 PHE 113 HZ -0.31 0.04 -0.04 -0.04 7.32 6.97 1dfiD1 LYS 114 H 0.21 0.26 -0.39 -0.55 8.42 7.95 1dfiD1 LYS 114 HA 0.13 0.04 0.39 -0.75 4.32 4.13 1dfiD1 LYS 114 HB2 0.13 0.21 0.28 -0.04 1.87 2.45 1dfiD1 LYS 114 HB3 0.09 0.04 0.19 -0.04 1.79 2.07 1dfiD1 LYS 114 HG2 0.06 -0.04 -0.09 -0.04 1.46 1.35 1dfiD1 LYS 114 HG3 0.08 -0.00 0.07 -0.04 1.46 1.57 1dfiD1 LYS 114 HD2 0.06 -0.03 0.04 -0.04 1.69 1.71 1dfiD1 LYS 114 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 1dfiD1 LYS 114 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1dfiD1 LYS 114 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 1dfiD1 ILE 115 H 0.09 0.61 -0.01 -0.55 8.25 8.39 1dfiD1 ILE 115 HA 0.11 0.03 0.49 -0.75 4.18 4.06 1dfiD1 ILE 115 HB 0.08 0.05 0.17 -0.04 1.89 2.15 1dfiD1 ILE 115 HG12 0.12 -0.01 0.03 -0.04 1.49 1.59 1dfiD1 ILE 115 HG13 0.09 0.06 0.06 -0.04 1.21 1.38 1dfiD1 ILE 115 HG23 0.31 -0.00 -0.20 -0.04 0.93 1.00 1dfiD1 ILE 115 HD13 0.13 -0.03 -0.06 -0.04 0.88 0.88 1dfiD1 ALA 116 H 0.02 0.50 0.01 -0.55 8.40 8.39 1dfiD1 ALA 116 HA -0.05 0.40 0.67 -0.75 4.34 4.60 1dfiD1 ALA 116 HB3 -0.11 -0.00 0.13 -0.04 1.41 1.39 1dfiD1 HIS 117 H 0.07 0.52 -0.12 -0.55 8.41 8.34 1dfiD1 HIS 117 HA -0.08 0.01 0.39 -0.75 4.63 4.19 1dfiD1 HIS 117 HB2 -0.21 0.15 0.15 -0.04 3.26 3.32 1dfiD1 HIS 117 HB3 -0.08 -0.03 -0.04 -0.04 3.20 3.01 1dfiD1 HIS 117 HD2 -0.10 0.01 -0.01 -0.04 6.97 6.83 1dfiD1 HIS 117 HE1 -0.64 -0.06 -0.05 -0.04 7.75 6.96 1dfiD1 ASP 118 H 0.10 0.47 -0.17 -0.55 8.40 8.26 1dfiD1 ASP 118 HA 0.17 -0.00 0.54 -0.75 4.63 4.58 1dfiD1 ASP 118 HB2 0.07 0.07 0.16 -0.04 2.71 2.97 1dfiD1 ASP 118 HB3 0.10 0.00 0.26 -0.04 2.70 3.02 1dfiD1 ILE 119 H 0.13 0.79 0.06 -0.55 8.25 8.68 1dfiD1 ILE 119 HA 0.15 0.01 0.37 -0.75 4.18 3.95 1dfiD1 ILE 119 HB 0.20 0.15 0.14 -0.04 1.89 2.34 1dfiD1 ILE 119 HG12 0.18 0.19 0.09 -0.04 1.49 1.91 1dfiD1 ILE 119 HG13 0.17 -0.08 -0.05 -0.04 1.21 1.20 1dfiD1 ILE 119 HG23 0.12 -0.04 -0.23 -0.04 0.93 0.74 1dfiD1 ILE 119 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 1dfiD1 SER 120 H 0.07 0.68 0.08 -0.55 8.46 8.75 1dfiD1 SER 120 HA 0.12 0.17 0.60 -0.75 4.49 4.63 1dfiD1 SER 120 HB2 -0.06 0.08 0.08 -0.04 3.95 4.01 1dfiD1 SER 120 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.98 1dfiD1 SER 121 H 0.10 0.30 -0.25 -0.55 8.46 8.07 1dfiD1 SER 121 HA 0.08 0.23 1.14 -0.75 4.49 5.19 1dfiD1 SER 121 HB2 0.01 0.08 -0.10 -0.04 3.95 3.90 1dfiD1 SER 121 HB3 0.05 0.10 0.12 -0.04 3.93 4.16 1dfiD1 TYR 122 H 0.22 0.48 0.26 -0.55 8.29 8.69 1dfiD1 TYR 122 HA 0.07 0.05 0.48 -0.75 4.56 4.41 1dfiD1 TYR 122 HB2 0.06 -0.00 0.14 -0.04 3.06 3.22 1dfiD1 TYR 122 HB3 0.07 0.16 0.24 -0.04 2.98 3.41 1dfiD1 TYR 122 HD2 0.05 0.05 -0.06 -0.04 7.15 7.14 1dfiD1 TYR 122 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 1dfiD1 SER 123 H 0.17 0.40 -0.16 -0.55 8.46 8.34 1dfiD1 SER 123 HA 0.02 0.02 0.29 -0.75 4.49 4.06 1dfiD1 SER 123 HB2 0.21 -0.09 -0.00 -0.04 3.95 4.03 1dfiD1 SER 123 HB3 0.18 -0.00 0.06 -0.04 3.93 4.13 1dfiD1 PHE 124 H 0.01 0.27 -0.64 -0.55 8.34 7.42 1dfiD1 PHE 124 HA -0.34 0.02 0.29 -0.75 4.62 3.84 1dfiD1 PHE 124 HB2 -0.71 0.02 0.04 -0.04 3.15 2.46 1dfiD1 PHE 124 HB3 -0.21 0.11 0.08 -0.04 3.06 3.00 1dfiD1 PHE 124 HD2 -0.07 -0.02 -0.07 -0.04 7.28 7.09 1dfiD1 PHE 124 HE2 -0.07 0.01 -0.16 -0.04 7.38 7.12 1dfiD1 PHE 124 HZ -0.11 0.04 -0.28 -0.04 7.32 6.93 1dfiD1 VAL 125 H -0.14 0.30 -0.03 -0.55 8.24 7.81 1dfiD1 VAL 125 HA -0.28 0.08 0.45 -0.75 4.13 3.63 1dfiD1 VAL 125 HB -0.12 0.00 0.08 -0.04 2.12 2.04 1dfiD1 VAL 125 HG13 -0.29 0.02 0.06 -0.04 0.97 0.72 1dfiD1 VAL 125 HG23 -0.10 0.00 0.00 -0.04 0.95 0.81 1dfiD1 ALA 126 H -0.46 0.53 -0.26 -0.55 8.40 7.67 1dfiD1 ALA 126 HA -0.18 0.02 0.33 -0.75 4.34 3.75 1dfiD1 ALA 126 HB3 -0.23 0.00 0.01 -0.04 1.41 1.15 1dfiD1 MET 127 H -0.04 0.67 -0.11 -0.55 8.47 8.45 1dfiD1 MET 127 HA 0.12 -0.02 0.35 -0.75 4.52 4.21 1dfiD1 MET 127 HB2 0.02 0.16 0.09 -0.04 2.15 2.38 1dfiD1 MET 127 HB3 -0.40 -0.01 -0.09 -0.04 2.03 1.49 1dfiD1 MET 127 HG2 0.04 -0.09 -0.04 -0.04 2.63 2.49 1dfiD1 MET 127 HG3 0.07 0.27 0.07 -0.04 2.56 2.93 1dfiD1 MET 127 HE3 -0.36 0.01 -0.14 -0.04 2.10 1.56 1dfiD1 ALA 128 H -0.02 0.40 -0.27 -0.55 8.40 7.96 1dfiD1 ALA 128 HA 0.15 0.03 0.28 -0.75 4.34 4.05 1dfiD1 ALA 128 HB3 -0.14 0.01 0.02 -0.04 1.41 1.26 1dfiD1 LYS 129 H -0.08 0.68 -0.20 -0.55 8.42 8.27 1dfiD1 LYS 129 HA -0.05 0.00 0.41 -0.75 4.32 3.93 1dfiD1 LYS 129 HB2 -0.06 0.24 0.17 -0.04 1.87 2.18 1dfiD1 LYS 129 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1dfiD1 LYS 129 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 1dfiD1 LYS 129 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1dfiD1 LYS 129 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.62 1dfiD1 LYS 129 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 1dfiD1 LYS 129 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1dfiD1 LYS 129 HE3 0.09 -0.06 -0.03 -0.04 2.99 2.94 1dfiD1 ALA 130 H -0.05 0.47 -0.19 -0.55 8.40 8.09 1dfiD1 ALA 130 HA -0.03 0.04 0.50 -0.75 4.34 4.09 1dfiD1 ALA 130 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 1dfiD1 CYS 131 H -0.29 0.38 -0.29 -0.55 8.50 7.76 1dfiD1 CYS 131 HA -0.28 0.22 0.95 -0.75 4.58 4.72 1dfiD1 CYS 131 HB2 -0.16 0.00 0.04 -0.04 2.97 2.81 1dfiD1 CYS 131 HB3 -1.88 -0.05 -0.12 -0.04 2.97 0.89 1dfiD1 ARG 132 H -0.12 0.29 -0.25 -0.55 8.46 7.83 1dfiD1 ARG 132 HA -0.10 0.05 0.26 -0.75 4.34 3.80 1dfiD1 ARG 132 HB2 -0.07 0.16 0.15 -0.04 1.90 2.10 1dfiD1 ARG 132 HB3 -0.05 -0.05 0.08 -0.04 1.80 1.74 1dfiD1 ARG 132 HG2 -0.05 -0.00 -0.16 -0.04 1.67 1.42 1dfiD1 ARG 132 HG3 -0.07 0.01 0.03 -0.04 1.67 1.60 1dfiD1 ARG 132 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1dfiD1 ARG 132 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1dfiD1 SER 133 H -0.05 0.07 -0.24 -0.55 8.46 7.70 1dfiD1 SER 133 HA -0.04 0.18 0.62 -0.75 4.49 4.50 1dfiD1 SER 133 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 1dfiD1 SER 133 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 1dfiD1 MET 134 H -0.04 0.37 -0.34 -0.55 8.47 7.92 1dfiD1 MET 134 HA 0.06 0.20 0.74 -0.75 4.52 4.77 1dfiD1 MET 134 HB2 0.18 0.04 -0.06 -0.04 2.15 2.26 1dfiD1 MET 134 HB3 0.35 -0.00 0.00 -0.04 2.03 2.34 1dfiD1 MET 134 HG2 0.11 0.08 -0.01 -0.04 2.63 2.77 1dfiD1 MET 134 HG3 0.04 -0.14 -0.03 -0.04 2.56 2.39 1dfiD1 MET 134 HE3 0.39 -0.02 -0.08 -0.04 2.10 2.36 1dfiD1 LEU 135 H -0.12 0.28 -0.23 -0.55 8.37 7.76 1dfiD1 LEU 135 HA -0.38 0.15 0.90 -0.75 4.35 4.27 1dfiD1 LEU 135 HB2 -0.15 0.10 0.07 -0.04 1.64 1.62 1dfiD1 LEU 135 HB3 -0.21 0.04 -0.04 -0.04 1.64 1.38 1dfiD1 LEU 135 HG -0.28 0.11 -0.17 -0.04 1.64 1.26 1dfiD1 LEU 135 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.62 1dfiD1 LEU 135 HD23 -0.50 -0.02 -0.15 -0.04 0.89 0.18 1dfiD1 ASN 136 H -0.17 0.46 0.34 -0.55 8.53 8.62 1dfiD1 ASN 136 HA -0.07 0.10 0.62 -0.75 4.76 4.66 1dfiD1 ASN 136 HB2 -0.09 -0.04 0.04 -0.04 2.88 2.75 1dfiD1 ASN 136 HB3 -0.06 0.13 0.04 -0.04 2.79 2.85 1dfiD1 ASN 136 HD21 -0.05 -0.05 -0.18 -0.04 7.03 6.71 1dfiD1 ASN 136 HD22 -0.08 -0.03 -0.21 -0.04 7.74 7.37 1dfiD1 PRO 137 HA -0.06 0.18 0.66 -0.51 4.44 4.71 1dfiD1 PRO 137 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 1dfiD1 PRO 137 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 1dfiD1 PRO 137 HG2 -0.04 -0.03 0.12 -0.04 2.03 2.04 1dfiD1 PRO 137 HG3 -0.03 0.01 0.12 -0.04 2.03 2.09 1dfiD1 PRO 137 HD2 -0.05 0.03 0.27 -0.04 3.68 3.89 1dfiD1 PRO 137 HD3 -0.05 0.21 0.23 -0.04 3.65 4.00 1dfiD1 GLY 138 H -0.06 0.50 0.44 -0.55 8.43 8.76 1dfiD1 GLY 138 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.77 1dfiD1 GLY 138 HA3 -0.06 -0.02 0.56 -0.51 4.01 3.98 1dfiD1 SER 139 H -0.09 0.36 -0.02 -0.55 8.46 8.16 1dfiD1 SER 139 HA -0.10 0.19 0.59 -0.75 4.49 4.42 1dfiD1 SER 139 HB2 -0.15 -0.07 -0.02 -0.04 3.95 3.66 1dfiD1 SER 139 HB3 -0.17 -0.13 -0.31 -0.04 3.93 3.28 1dfiD1 ALA 140 H -0.10 0.52 0.37 -0.55 8.40 8.65 1dfiD1 ALA 140 HA -0.10 0.14 0.97 -0.75 4.34 4.60 1dfiD1 ALA 140 HB3 -0.07 0.03 0.02 -0.04 1.41 1.34 1dfiD1 LEU 141 H -0.12 0.80 0.47 -0.55 8.37 8.97 1dfiD1 LEU 141 HA -0.33 0.19 1.04 -0.75 4.35 4.49 1dfiD1 LEU 141 HB2 -0.18 -0.09 0.10 -0.04 1.64 1.44 1dfiD1 LEU 141 HB3 -0.57 -0.06 0.08 -0.04 1.64 1.05 1dfiD1 LEU 141 HG -0.26 0.12 -0.09 -0.04 1.64 1.37 1dfiD1 LEU 141 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 1dfiD1 LEU 141 HD23 -0.68 0.03 -0.16 -0.04 0.89 0.03 1dfiD1 LEU 142 H -0.00 0.43 0.39 -0.55 8.37 8.64 1dfiD1 LEU 142 HA 0.04 0.35 1.09 -0.75 4.35 5.07 1dfiD1 LEU 142 HB2 0.00 0.14 -0.29 -0.04 1.64 1.46 1dfiD1 LEU 142 HB3 0.03 -0.03 0.07 -0.04 1.64 1.68 1dfiD1 LEU 142 HG -0.00 -0.02 -0.32 -0.04 1.64 1.26 1dfiD1 LEU 142 HD13 0.00 0.03 -0.18 -0.04 0.93 0.74 1dfiD1 LEU 142 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1dfiD1 THR 143 H -0.14 0.47 0.43 -0.55 8.28 8.50 1dfiD1 THR 143 HA -0.11 0.33 1.09 -0.75 4.39 4.94 1dfiD1 THR 143 HB -1.65 -0.01 0.00 -0.04 4.32 2.62 1dfiD1 THR 143 HG23 -0.38 0.01 -0.14 -0.04 1.22 0.67 1dfiD1 LEU 144 H -0.04 0.29 0.30 -0.55 8.37 8.37 1dfiD1 LEU 144 HA -0.02 0.20 1.15 -0.75 4.35 4.92 1dfiD1 LEU 144 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.76 1dfiD1 LEU 144 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1dfiD1 LEU 144 HG -0.00 0.10 0.07 -0.04 1.64 1.77 1dfiD1 LEU 144 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 1dfiD1 LEU 144 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1dfiD1 SER 145 H -0.00 0.84 0.47 -0.55 8.46 9.22 1dfiD1 SER 145 HA 0.06 0.20 0.85 -0.75 4.49 4.84 1dfiD1 SER 145 HB2 -0.02 0.04 -0.20 -0.04 3.95 3.73 1dfiD1 SER 145 HB3 -0.02 -0.04 -0.11 -0.04 3.93 3.71 1dfiD1 TYR 146 H 0.10 0.25 0.14 -0.55 8.29 8.23 1dfiD1 TYR 146 HA -0.05 0.20 0.57 -0.75 4.56 4.52 1dfiD1 TYR 146 HB2 -0.04 0.18 -0.21 -0.04 3.06 2.96 1dfiD1 TYR 146 HB3 -0.05 -0.03 -0.04 -0.04 2.98 2.82 1dfiD1 TYR 146 HD2 -0.71 0.22 0.03 -0.04 7.15 6.65 1dfiD1 TYR 146 HE2 -0.46 0.02 -0.03 -0.04 6.85 6.34 1dfiD1 LEU 147 H -0.74 0.28 0.06 -0.55 8.37 7.43 1dfiD1 LEU 147 HA -0.11 0.10 0.34 -0.75 4.35 3.93 1dfiD1 LEU 147 HB2 -0.30 0.02 0.07 -0.04 1.64 1.39 1dfiD1 LEU 147 HB3 -0.59 0.01 -0.01 -0.04 1.64 1.02 1dfiD1 LEU 147 HG -0.08 0.00 -0.10 -0.04 1.64 1.42 1dfiD1 LEU 147 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 1dfiD1 LEU 147 HD23 0.16 0.02 -0.07 -0.04 0.89 0.96 1dfiD1 GLY 148 H -0.94 0.03 -0.42 -0.55 8.43 6.55 1dfiD1 GLY 148 HA2 -0.13 0.17 0.33 -0.51 4.01 3.87 1dfiD1 GLY 148 HA3 -0.26 -0.04 0.19 -0.51 4.01 3.39 1dfiD1 ALA 149 H 0.00 0.63 -0.41 -0.55 8.40 8.08 1dfiD1 ALA 149 HA 0.08 0.22 0.56 -0.75 4.34 4.45 1dfiD1 ALA 149 HB3 0.05 -0.05 -0.11 -0.04 1.41 1.26 1dfiD1 GLU 150 H -0.01 0.64 -0.08 -0.55 8.60 8.60 1dfiD1 GLU 150 HA 0.03 0.17 0.86 -0.75 4.29 4.59 1dfiD1 GLU 150 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 1dfiD1 GLU 150 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 1dfiD1 GLU 150 HG2 0.06 0.04 -0.08 -0.04 2.34 2.32 1dfiD1 GLU 150 HG3 0.05 -0.09 -0.13 -0.04 2.34 2.12 1dfiD1 ARG 151 H -0.02 0.35 0.07 -0.55 8.46 8.30 1dfiD1 ARG 151 HA 0.00 0.17 0.74 -0.75 4.34 4.49 1dfiD1 ARG 151 HB2 -0.02 -0.07 -0.24 -0.04 1.90 1.53 1dfiD1 ARG 151 HB3 -0.00 0.02 0.02 -0.04 1.80 1.79 1dfiD1 ARG 151 HG2 -0.01 -0.11 -0.45 -0.04 1.67 1.06 1dfiD1 ARG 151 HG3 -0.01 -0.06 -0.11 -0.04 1.67 1.45 1dfiD1 ARG 151 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1dfiD1 ARG 151 HD3 -0.01 0.06 -0.10 -0.04 3.22 3.12 1dfiD1 ALA 152 H 0.01 0.16 0.07 -0.55 8.40 8.09 1dfiD1 ALA 152 HA 0.01 0.09 0.55 -0.75 4.34 4.23 1dfiD1 ALA 152 HB3 0.01 0.00 0.04 -0.04 1.41 1.43 1dfiD1 ILE 153 H 0.05 0.18 0.18 -0.55 8.25 8.10 1dfiD1 ILE 153 HA 0.04 0.27 0.89 -0.75 4.18 4.62 1dfiD1 ILE 153 HB 0.05 -0.09 0.10 -0.04 1.89 1.91 1dfiD1 ILE 153 HG12 -0.00 0.09 -0.14 -0.04 1.49 1.39 1dfiD1 ILE 153 HG13 -0.04 0.07 -0.62 -0.04 1.21 0.58 1dfiD1 ILE 153 HG23 0.07 0.03 -0.10 -0.04 0.93 0.88 1dfiD1 ILE 153 HD13 -0.24 -0.04 -0.15 -0.04 0.88 0.41 1dfiD1 PRO 154 HA 0.06 -0.04 0.40 -0.51 4.44 4.35 1dfiD1 PRO 154 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 1dfiD1 PRO 154 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 1dfiD1 PRO 154 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 1dfiD1 PRO 154 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1dfiD1 PRO 154 HD2 0.04 0.11 0.17 -0.04 3.68 3.96 1dfiD1 PRO 154 HD3 0.03 0.25 0.20 -0.04 3.65 4.10 1dfiD1 ASN 155 H 0.08 0.10 0.15 -0.55 8.53 8.32 1dfiD1 ASN 155 HA 0.08 0.05 0.29 -0.75 4.76 4.42 1dfiD1 ASN 155 HB2 0.08 0.25 0.12 -0.04 2.88 3.29 1dfiD1 ASN 155 HB3 0.06 0.24 0.10 -0.04 2.79 3.15 1dfiD1 ASN 155 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 1dfiD1 ASN 155 HD22 0.04 0.10 -0.11 -0.04 7.74 7.72 1dfiD1 TYR 156 H 0.20 0.44 -0.63 -0.55 8.29 7.75 1dfiD1 TYR 156 HA 0.02 0.10 0.51 -0.75 4.56 4.44 1dfiD1 TYR 156 HB2 0.10 0.07 0.04 -0.04 3.06 3.24 1dfiD1 TYR 156 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 1dfiD1 TYR 156 HD2 0.03 0.10 -0.05 -0.04 7.15 7.18 1dfiD1 TYR 156 HE2 -0.04 0.06 -0.23 -0.04 6.85 6.60 1dfiD1 ASN 157 H 0.09 0.15 -0.12 -0.55 8.53 8.10 1dfiD1 ASN 157 HA -0.12 0.01 0.29 -0.75 4.76 4.18 1dfiD1 ASN 157 HB2 0.06 0.24 -0.28 -0.04 2.88 2.85 1dfiD1 ASN 157 HB3 0.33 -0.04 0.14 -0.04 2.79 3.17 1dfiD1 ASN 157 HD21 0.10 0.20 -0.26 -0.04 7.03 7.03 1dfiD1 ASN 157 HD22 0.10 0.44 -0.09 -0.04 7.74 8.15 1dfiD1 VAL 158 H 0.10 0.28 0.13 -0.55 8.24 8.20 1dfiD1 VAL 158 HA 0.04 0.05 0.38 -0.75 4.13 3.85 1dfiD1 VAL 158 HB 0.25 0.02 0.10 -0.04 2.12 2.45 1dfiD1 VAL 158 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1dfiD1 VAL 158 HG23 0.23 -0.01 0.06 -0.04 0.95 1.18 1dfiD1 MET 159 H -0.30 0.56 -0.18 -0.55 8.47 8.00 1dfiD1 MET 159 HA -0.30 0.03 0.46 -0.75 4.52 3.95 1dfiD1 MET 159 HB2 -1.02 0.31 0.13 -0.04 2.15 1.53 1dfiD1 MET 159 HB3 -1.28 -0.04 -0.05 -0.04 2.03 0.62 1dfiD1 MET 159 HG2 -0.32 -0.03 -0.06 -0.04 2.63 2.18 1dfiD1 MET 159 HG3 -0.38 0.03 -0.05 -0.04 2.56 2.12 1dfiD1 MET 159 HE3 -0.08 -0.00 -0.06 -0.04 2.10 1.92 1dfiD1 GLY 160 H -0.22 0.39 -0.44 -0.55 8.43 7.62 1dfiD1 GLY 160 HA2 0.38 -0.09 -0.07 -0.51 4.01 3.72 1dfiD1 GLY 160 HA3 0.15 0.16 0.18 -0.51 4.01 3.99 1dfiD1 LEU 161 H -0.06 0.17 -0.31 -0.55 8.37 7.63 1dfiD1 LEU 161 HA 0.04 0.09 0.42 -0.75 4.35 4.15 1dfiD1 LEU 161 HB2 0.09 0.09 0.11 -0.04 1.64 1.89 1dfiD1 LEU 161 HB3 0.26 -0.00 -0.04 -0.04 1.64 1.81 1dfiD1 LEU 161 HG 0.12 0.04 -0.01 -0.04 1.64 1.75 1dfiD1 LEU 161 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.66 1dfiD1 LEU 161 HD23 0.42 -0.01 -0.02 -0.04 0.89 1.24 1dfiD1 ALA 162 H -0.27 0.44 -0.21 -0.55 8.40 7.81 1dfiD1 ALA 162 HA -0.89 0.01 0.42 -0.75 4.34 3.13 1dfiD1 ALA 162 HB3 -0.34 0.00 0.00 -0.04 1.41 1.03 1dfiD1 LYS 163 H -0.05 0.71 -0.10 -0.55 8.42 8.43 1dfiD1 LYS 163 HA 0.02 0.05 0.38 -0.75 4.32 4.01 1dfiD1 LYS 163 HB2 0.16 0.18 0.04 -0.04 1.87 2.20 1dfiD1 LYS 163 HB3 0.11 -0.11 0.04 -0.04 1.79 1.78 1dfiD1 LYS 163 HG2 0.20 0.07 -0.11 -0.04 1.46 1.58 1dfiD1 LYS 163 HG3 0.30 -0.15 -0.04 -0.04 1.46 1.54 1dfiD1 LYS 163 HD2 0.07 0.01 0.09 -0.04 1.69 1.82 1dfiD1 LYS 163 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1dfiD1 LYS 163 HE2 0.09 -0.07 -0.05 -0.04 2.99 2.91 1dfiD1 LYS 163 HE3 0.16 -0.09 -0.09 -0.04 2.99 2.93 1dfiD1 ALA 164 H 0.02 0.56 -0.15 -0.55 8.40 8.28 1dfiD1 ALA 164 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 1dfiD1 ALA 164 HB3 0.05 0.07 0.16 -0.04 1.41 1.65 1dfiD1 SER 165 H 0.00 0.47 -0.23 -0.55 8.46 8.16 1dfiD1 SER 165 HA 0.08 0.01 0.41 -0.75 4.49 4.25 1dfiD1 SER 165 HB2 0.12 0.03 0.14 -0.04 3.95 4.19 1dfiD1 SER 165 HB3 -0.02 0.21 0.17 -0.04 3.93 4.24 1dfiD1 LEU 166 H 0.01 0.44 -0.23 -0.55 8.37 8.04 1dfiD1 LEU 166 HA 0.07 0.02 0.42 -0.75 4.35 4.10 1dfiD1 LEU 166 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 1dfiD1 LEU 166 HB3 0.01 0.00 0.07 -0.04 1.64 1.69 1dfiD1 LEU 166 HG 0.02 0.28 0.17 -0.04 1.64 2.07 1dfiD1 LEU 166 HD13 -0.06 -0.05 -0.04 -0.04 0.93 0.75 1dfiD1 LEU 166 HD23 -0.10 -0.03 0.05 -0.04 0.89 0.76 1dfiD1 GLU 167 H 0.04 0.63 -0.05 -0.55 8.60 8.67 1dfiD1 GLU 167 HA 0.04 -0.01 0.27 -0.75 4.29 3.83 1dfiD1 GLU 167 HB2 0.04 0.13 0.14 -0.04 2.09 2.36 1dfiD1 GLU 167 HB3 0.03 -0.02 0.04 -0.04 1.99 2.01 1dfiD1 GLU 167 HG2 -0.00 -0.06 -0.09 -0.04 2.34 2.15 1dfiD1 GLU 167 HG3 0.02 0.17 0.02 -0.04 2.34 2.51 1dfiD1 ALA 168 H 0.09 0.45 -0.34 -0.55 8.40 8.05 1dfiD1 ALA 168 HA 0.14 0.02 0.26 -0.75 4.34 4.01 1dfiD1 ALA 168 HB3 0.16 0.03 0.07 -0.04 1.41 1.62 1dfiD1 ASN 169 H 0.13 0.44 -0.19 -0.55 8.53 8.36 1dfiD1 ASN 169 HA 0.16 -0.03 0.44 -0.75 4.76 4.57 1dfiD1 ASN 169 HB2 0.13 0.10 0.22 -0.04 2.88 3.29 1dfiD1 ASN 169 HB3 0.24 0.05 0.08 -0.04 2.79 3.13 1dfiD1 ASN 169 HD21 0.03 -0.16 0.07 -0.04 7.03 6.93 1dfiD1 ASN 169 HD22 0.14 0.15 0.05 -0.04 7.74 8.04 1dfiD1 VAL 170 H 0.16 0.63 -0.16 -0.55 8.24 8.31 1dfiD1 VAL 170 HA 0.22 -0.02 0.29 -0.75 4.13 3.87 1dfiD1 VAL 170 HB 0.08 0.25 0.06 -0.04 2.12 2.46 1dfiD1 VAL 170 HG13 0.06 -0.01 -0.39 -0.04 0.97 0.59 1dfiD1 VAL 170 HG23 0.10 0.03 -0.18 -0.04 0.95 0.86 1dfiD1 ARG 171 H 0.08 0.40 -0.15 -0.55 8.46 8.23 1dfiD1 ARG 171 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1dfiD1 ARG 171 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 1dfiD1 ARG 171 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.66 1dfiD1 ARG 171 HG2 -0.01 0.17 0.11 -0.04 1.67 1.91 1dfiD1 ARG 171 HG3 0.03 0.12 0.08 -0.04 1.67 1.86 1dfiD1 ARG 171 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 1dfiD1 ARG 171 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1dfiD1 TYR 172 H 0.20 0.57 -0.09 -0.55 8.29 8.42 1dfiD1 TYR 172 HA 0.01 0.01 0.53 -0.75 4.56 4.36 1dfiD1 TYR 172 HB2 0.02 0.09 0.16 -0.04 3.06 3.29 1dfiD1 TYR 172 HB3 0.01 -0.05 0.02 -0.04 2.98 2.92 1dfiD1 TYR 172 HD2 0.02 0.18 0.04 -0.04 7.15 7.35 1dfiD1 TYR 172 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1dfiD1 MET 173 H 0.09 0.79 -0.09 -0.55 8.47 8.71 1dfiD1 MET 173 HA -0.01 0.02 0.56 -0.75 4.52 4.33 1dfiD1 MET 173 HB2 -0.03 0.10 0.13 -0.04 2.15 2.31 1dfiD1 MET 173 HB3 -0.14 -0.03 -0.02 -0.04 2.03 1.80 1dfiD1 MET 173 HG2 -0.12 -0.04 -0.03 -0.04 2.63 2.40 1dfiD1 MET 173 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.51 1dfiD1 MET 173 HE3 -0.78 0.02 -0.16 -0.04 2.10 1.13 1dfiD1 ALA 174 H -0.00 0.77 0.06 -0.55 8.40 8.68 1dfiD1 ALA 174 HA -0.04 0.03 0.38 -0.75 4.34 3.95 1dfiD1 ALA 174 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1dfiD1 ASN 175 H -0.05 0.47 -0.27 -0.55 8.53 8.13 1dfiD1 ASN 175 HA -0.05 0.05 0.52 -0.75 4.76 4.53 1dfiD1 ASN 175 HB2 -0.13 0.10 0.16 -0.04 2.88 2.97 1dfiD1 ASN 175 HB3 -0.07 0.03 0.09 -0.04 2.79 2.79 1dfiD1 ASN 175 HD21 -0.05 -0.06 0.03 -0.04 7.03 6.92 1dfiD1 ASN 175 HD22 -0.06 0.03 0.06 -0.04 7.74 7.74 1dfiD1 ALA 176 H -0.01 0.41 -0.16 -0.55 8.40 8.10 1dfiD1 ALA 176 HA -0.01 0.03 0.56 -0.75 4.34 4.17 1dfiD1 ALA 176 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1dfiD1 MET 177 H -0.04 0.71 -0.03 -0.55 8.47 8.57 1dfiD1 MET 177 HA -0.05 0.12 0.74 -0.75 4.52 4.58 1dfiD1 MET 177 HB2 -0.07 0.11 -0.05 -0.04 2.15 2.09 1dfiD1 MET 177 HB3 -0.08 -0.05 0.02 -0.04 2.03 1.89 1dfiD1 MET 177 HG2 -0.06 0.00 -0.10 -0.04 2.63 2.43 1dfiD1 MET 177 HG3 -0.06 -0.05 -0.06 -0.04 2.56 2.35 1dfiD1 MET 177 HE3 -0.10 0.01 -0.08 -0.04 2.10 1.89 1dfiD1 GLY 178 H -0.04 0.32 -0.24 -0.55 8.43 7.92 1dfiD1 GLY 178 HA2 -0.05 0.23 0.42 -0.51 4.01 4.10 1dfiD1 GLY 178 HA3 -0.04 0.07 0.34 -0.51 4.01 3.87 1dfiD1 PRO 179 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1dfiD1 PRO 179 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1dfiD1 PRO 179 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 1dfiD1 PRO 179 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 1dfiD1 PRO 179 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.98 1dfiD1 PRO 179 HD2 -0.03 0.31 -0.33 -0.04 3.68 3.59 1dfiD1 PRO 179 HD3 -0.03 0.16 0.01 -0.04 3.65 3.75 1dfiD1 GLU 180 H -0.04 0.35 -0.61 -0.55 8.60 7.75 1dfiD1 GLU 180 HA -0.03 0.10 0.69 -0.75 4.29 4.29 1dfiD1 GLU 180 HB2 -0.05 0.13 0.03 -0.04 2.09 2.16 1dfiD1 GLU 180 HB3 -0.05 0.02 0.12 -0.04 1.99 2.05 1dfiD1 GLU 180 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1dfiD1 GLU 180 HG3 -0.03 -0.08 -0.22 -0.04 2.34 1.97 1dfiD1 GLY 181 H -0.04 0.56 -0.17 -0.55 8.43 8.23 1dfiD1 GLY 181 HA2 -0.05 0.05 0.33 -0.51 4.01 3.83 1dfiD1 GLY 181 HA3 -0.05 -0.04 0.63 -0.51 4.01 4.04 1dfiD1 VAL 182 H -0.06 0.32 -0.03 -0.55 8.24 7.92 1dfiD1 VAL 182 HA -0.09 0.39 1.06 -0.75 4.13 4.74 1dfiD1 VAL 182 HB -0.09 -0.02 -0.04 -0.04 2.12 1.93 1dfiD1 VAL 182 HG13 -0.13 -0.03 -0.29 -0.04 0.97 0.47 1dfiD1 VAL 182 HG23 -0.10 0.02 -0.24 -0.04 0.95 0.58 1dfiD1 ARG 183 H -0.09 0.70 0.28 -0.55 8.46 8.80 1dfiD1 ARG 183 HA -0.06 0.09 0.95 -0.75 4.34 4.57 1dfiD1 ARG 183 HB2 -0.08 0.13 0.15 -0.04 1.90 2.06 1dfiD1 ARG 183 HB3 -0.06 -0.02 0.13 -0.04 1.80 1.81 1dfiD1 ARG 183 HG2 -0.05 -0.09 -0.08 -0.04 1.67 1.40 1dfiD1 ARG 183 HG3 -0.06 0.01 -0.20 -0.04 1.67 1.37 1dfiD1 ARG 183 HD2 -0.07 0.37 -0.02 -0.04 3.22 3.46 1dfiD1 ARG 183 HD3 -0.06 0.08 -0.07 -0.04 3.22 3.13 1dfiD1 VAL 184 H -0.04 0.11 0.23 -0.55 8.24 8.00 1dfiD1 VAL 184 HA -0.01 0.30 0.99 -0.75 4.13 4.65 1dfiD1 VAL 184 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 1dfiD1 VAL 184 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 1dfiD1 VAL 184 HG23 -0.11 0.02 -0.42 -0.04 0.95 0.40 1dfiD1 ASN 185 H 0.04 0.67 0.35 -0.55 8.53 9.05 1dfiD1 ASN 185 HA 0.02 0.08 0.96 -0.75 4.76 5.07 1dfiD1 ASN 185 HB2 -0.01 0.10 -0.02 -0.04 2.88 2.92 1dfiD1 ASN 185 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 1dfiD1 ASN 185 HD21 -0.05 0.40 -0.14 -0.04 7.03 7.20 1dfiD1 ASN 185 HD22 -0.05 0.15 -0.13 -0.04 7.74 7.68 1dfiD1 ALA 186 H -0.00 0.71 0.43 -0.55 8.40 8.99 1dfiD1 ALA 186 HA -0.05 0.27 1.03 -0.75 4.34 4.84 1dfiD1 ALA 186 HB3 -0.05 -0.03 -0.15 -0.04 1.41 1.14 1dfiD1 ILE 187 H -0.03 0.56 0.38 -0.55 8.25 8.60 1dfiD1 ILE 187 HA -0.03 0.25 1.03 -0.75 4.18 4.68 1dfiD1 ILE 187 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1dfiD1 ILE 187 HG12 0.03 0.03 -0.08 -0.04 1.49 1.43 1dfiD1 ILE 187 HG13 0.02 0.04 -0.31 -0.04 1.21 0.91 1dfiD1 ILE 187 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.62 1dfiD1 ILE 187 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.71 1dfiD1 SER 188 H -0.12 0.68 0.07 -0.55 8.46 8.55 1dfiD1 SER 188 HA -0.03 0.09 0.49 -0.75 4.49 4.29 1dfiD1 SER 188 HB2 -0.22 0.04 -0.25 -0.04 3.95 3.48 1dfiD1 SER 188 HB3 -0.47 -0.01 -0.13 -0.04 3.93 3.28 1dfiD1 ALA 189 H 0.05 0.46 0.11 -0.55 8.40 8.48 1dfiD1 ALA 189 HA 0.04 0.16 0.70 -0.75 4.34 4.48 1dfiD1 ALA 189 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1dfiD1 GLY 190 H 0.05 0.48 0.34 -0.55 8.43 8.75 1dfiD1 GLY 190 HA2 0.04 0.02 0.52 -0.51 4.01 4.08 1dfiD1 GLY 190 HA3 0.01 -0.00 0.46 -0.51 4.01 3.96 1dfiD1 PRO 191 HA -0.03 0.08 0.55 -0.51 4.44 4.52 1dfiD1 PRO 191 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 1dfiD1 PRO 191 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1dfiD1 PRO 191 HG2 -0.11 0.01 0.11 -0.04 2.03 1.99 1dfiD1 PRO 191 HG3 -0.12 0.06 0.07 -0.04 2.03 1.99 1dfiD1 PRO 191 HD2 -0.17 0.08 0.28 -0.04 3.68 3.83 1dfiD1 PRO 191 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 1dfiD1 ILE 192 H -0.03 0.15 0.15 -0.55 8.25 7.96 1dfiD1 ILE 192 HA -0.01 0.29 0.97 -0.75 4.18 4.68 1dfiD1 ILE 192 HB -0.01 -0.09 0.07 -0.04 1.89 1.82 1dfiD1 ILE 192 HG12 0.00 0.16 -0.44 -0.04 1.49 1.17 1dfiD1 ILE 192 HG13 -0.01 0.11 -0.16 -0.04 1.21 1.12 1dfiD1 ILE 192 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1dfiD1 ILE 192 HD13 0.01 -0.05 -0.24 -0.04 0.88 0.56 1dfiD1 ARG 193 H -0.00 0.24 0.12 -0.55 8.46 8.26 1dfiD1 ARG 193 HA -0.01 0.05 -0.10 -0.75 4.34 3.52 1dfiD1 ARG 193 HB2 -0.00 0.01 0.08 -0.04 1.90 1.95 1dfiD1 ARG 193 HB3 0.00 -0.06 0.17 -0.04 1.80 1.88 1dfiD1 ARG 193 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 1dfiD1 ARG 193 HG3 0.00 0.06 -0.21 -0.04 1.67 1.48 1dfiD1 ARG 193 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1dfiD1 ARG 193 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1dfiD1 THR 194 H -0.00 -0.08 -0.15 -0.55 8.28 7.50 1dfiD1 THR 194 HA -0.00 0.10 0.09 -0.75 4.39 3.82 1dfiD1 THR 194 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 1dfiD1 THR 194 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1dfiD1 LEU 195 H -0.01 -0.04 -0.16 -0.55 8.37 7.61 1dfiD1 LEU 195 HA -0.01 0.17 0.34 -0.75 4.35 4.09 1dfiD1 LEU 195 HB2 -0.01 0.01 -0.00 -0.04 1.64 1.60 1dfiD1 LEU 195 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1dfiD1 LEU 195 HG -0.02 0.04 0.08 -0.04 1.64 1.70 1dfiD1 LEU 195 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.95 1dfiD1 LEU 195 HD23 -0.02 0.03 0.07 -0.04 0.89 0.93 1dfiD1 MET 206 HA 0.04 0.04 0.24 -0.75 4.52 4.09 1dfiD1 MET 206 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 1dfiD1 MET 206 HB3 0.02 0.01 0.10 -0.04 2.03 2.13 1dfiD1 MET 206 HG2 0.03 -0.03 -0.52 -0.04 2.63 2.07 1dfiD1 MET 206 HG3 0.09 -0.00 -0.14 -0.04 2.56 2.46 1dfiD1 MET 206 HE3 0.00 -0.00 -0.14 -0.04 2.10 1.92 1dfiD1 LEU 207 H 0.02 0.30 0.18 -0.55 8.37 8.33 1dfiD1 LEU 207 HA 0.00 0.00 0.41 -0.75 4.35 4.01 1dfiD1 LEU 207 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 1dfiD1 LEU 207 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1dfiD1 LEU 207 HG -0.03 -0.03 0.00 -0.04 1.64 1.55 1dfiD1 LEU 207 HD13 0.00 -0.02 0.35 -0.04 0.93 1.23 1dfiD1 LEU 207 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1dfiD1 ALA 208 H 0.04 0.22 -0.19 -0.55 8.40 7.93 1dfiD1 ALA 208 HA 0.02 0.09 0.44 -0.75 4.34 4.13 1dfiD1 ALA 208 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 1dfiD1 HIS 209 H 0.13 0.32 -0.55 -0.55 8.41 7.76 1dfiD1 HIS 209 HA 0.04 0.08 0.43 -0.75 4.63 4.43 1dfiD1 HIS 209 HB2 0.04 -0.08 0.08 -0.04 3.26 3.26 1dfiD1 HIS 209 HB3 0.03 0.74 0.34 -0.04 3.20 4.26 1dfiD1 HIS 209 HD2 0.06 0.02 -0.05 -0.04 6.97 6.97 1dfiD1 HIS 209 HE1 0.33 -0.02 -0.08 -0.04 7.75 7.94 1dfiD1 CYS 210 H 0.04 0.28 0.09 -0.55 8.50 8.36 1dfiD1 CYS 210 HA -0.14 0.04 0.34 -0.75 4.58 4.06 1dfiD1 CYS 210 HB2 -0.08 -0.04 0.19 -0.04 2.97 3.00 1dfiD1 CYS 210 HB3 -0.16 -0.00 -0.03 -0.04 2.97 2.74 1dfiD1 GLU 211 H -0.01 0.89 -0.11 -0.55 8.60 8.83 1dfiD1 GLU 211 HA 0.00 -0.02 0.21 -0.75 4.29 3.72 1dfiD1 GLU 211 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 1dfiD1 GLU 211 HB3 0.01 0.10 -0.17 -0.04 1.99 1.89 1dfiD1 GLU 211 HG2 -0.00 -0.17 -0.10 -0.04 2.34 2.02 1dfiD1 GLU 211 HG3 -0.00 0.22 -0.05 -0.04 2.34 2.46 1dfiD1 ALA 212 H 0.00 0.29 -0.37 -0.55 8.40 7.77 1dfiD1 ALA 212 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1dfiD1 ALA 212 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1dfiD1 VAL 213 H -0.04 0.26 -0.45 -0.55 8.24 7.46 1dfiD1 VAL 213 HA -0.03 0.23 0.89 -0.75 4.13 4.47 1dfiD1 VAL 213 HB -0.10 -0.11 0.02 -0.04 2.12 1.89 1dfiD1 VAL 213 HG13 -0.06 0.05 -0.13 -0.04 0.97 0.79 1dfiD1 VAL 213 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.70 1dfiD1 THR 214 H 0.05 0.40 -0.05 -0.55 8.28 8.13 1dfiD1 THR 214 HA 0.10 0.02 0.52 -0.75 4.39 4.27 1dfiD1 THR 214 HB 0.05 -0.03 0.19 -0.04 4.32 4.49 1dfiD1 THR 214 HG23 0.07 -0.09 0.03 -0.04 1.22 1.19 1dfiD1 PRO 215 HA -0.01 0.11 0.39 -0.51 4.44 4.41 1dfiD1 PRO 215 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 1dfiD1 PRO 215 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 1dfiD1 PRO 215 HG2 -0.03 -0.07 0.10 -0.04 2.03 1.99 1dfiD1 PRO 215 HG3 -0.05 0.05 0.06 -0.04 2.03 2.06 1dfiD1 PRO 215 HD2 0.02 -0.05 -0.07 -0.04 3.68 3.54 1dfiD1 PRO 215 HD3 -0.05 0.31 0.16 -0.04 3.65 4.03 1dfiD1 ILE 216 H 0.02 0.23 -0.09 -0.55 8.25 7.86 1dfiD1 ILE 216 HA 0.00 0.13 0.52 -0.75 4.18 4.08 1dfiD1 ILE 216 HB 0.01 -0.00 0.11 -0.04 1.89 1.96 1dfiD1 ILE 216 HG12 0.02 0.04 0.11 -0.04 1.49 1.62 1dfiD1 ILE 216 HG13 0.02 0.01 -0.24 -0.04 1.21 0.95 1dfiD1 ILE 216 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1dfiD1 ILE 216 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.72 1dfiD1 ARG 217 H 0.01 0.44 -0.61 -0.55 8.46 7.75 1dfiD1 ARG 217 HA 0.01 0.38 0.34 -0.75 4.34 4.32 1dfiD1 ARG 217 HB2 0.00 0.02 -0.04 -0.04 1.90 1.85 1dfiD1 ARG 217 HB3 0.00 -0.10 0.17 -0.04 1.80 1.84 1dfiD1 ARG 217 HG2 0.00 0.18 -0.21 -0.04 1.67 1.61 1dfiD1 ARG 217 HG3 0.00 -0.13 -0.05 -0.04 1.67 1.45 1dfiD1 ARG 217 HD2 0.00 -0.10 0.04 -0.04 3.22 3.12 1dfiD1 ARG 217 HD3 0.00 0.29 -0.08 -0.04 3.22 3.38 1dfiD1 ARG 218 H 0.02 0.27 -0.07 -0.55 8.46 8.13 1dfiD1 ARG 218 HA 0.01 0.06 0.62 -0.75 4.34 4.27 1dfiD1 ARG 218 HB2 0.01 0.06 0.01 -0.04 1.90 1.94 1dfiD1 ARG 218 HB3 0.01 0.08 -0.00 -0.04 1.80 1.84 1dfiD1 ARG 218 HG2 0.01 0.33 -0.45 -0.04 1.67 1.52 1dfiD1 ARG 218 HG3 0.01 -0.14 -0.29 -0.04 1.67 1.21 1dfiD1 ARG 218 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1dfiD1 ARG 218 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1dfiD1 THR 219 H 0.00 0.10 0.13 -0.55 8.28 7.96 1dfiD1 THR 219 HA -0.01 0.16 0.75 -0.75 4.39 4.54 1dfiD1 THR 219 HB -0.01 0.21 0.21 -0.04 4.32 4.68 1dfiD1 THR 219 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1dfiD1 VAL 220 H 0.00 0.15 0.10 -0.55 8.24 7.95 1dfiD1 VAL 220 HA 0.01 0.20 0.66 -0.75 4.13 4.25 1dfiD1 VAL 220 HB 0.02 -0.07 0.06 -0.04 2.12 2.08 1dfiD1 VAL 220 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 1dfiD1 VAL 220 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 1dfiD1 THR 221 H 0.01 0.12 0.20 -0.55 8.28 8.07 1dfiD1 THR 221 HA 0.01 0.22 0.90 -0.75 4.39 4.77 1dfiD1 THR 221 HB 0.02 0.01 0.13 -0.04 4.32 4.43 1dfiD1 THR 221 HG23 0.01 0.07 -0.09 -0.04 1.22 1.17 1dfiD1 ILE 222 H 0.02 0.25 0.16 -0.55 8.25 8.12 1dfiD1 ILE 222 HA 0.02 0.09 0.34 -0.75 4.18 3.88 1dfiD1 ILE 222 HB 0.03 0.08 -0.04 -0.04 1.89 1.92 1dfiD1 ILE 222 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1dfiD1 ILE 222 HG13 0.03 -0.04 0.10 -0.04 1.21 1.26 1dfiD1 ILE 222 HG23 0.03 -0.01 0.08 -0.04 0.93 0.98 1dfiD1 ILE 222 HD13 0.04 0.06 -0.24 -0.04 0.88 0.70 1dfiD1 GLU 223 H 0.02 0.01 -0.36 -0.55 8.60 7.72 1dfiD1 GLU 223 HA 0.01 0.21 0.48 -0.75 4.29 4.23 1dfiD1 GLU 223 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1dfiD1 GLU 223 HB3 0.02 0.11 -0.02 -0.04 1.99 2.06 1dfiD1 GLU 223 HG2 0.02 0.09 -0.00 -0.04 2.34 2.41 1dfiD1 GLU 223 HG3 0.01 0.08 -0.01 -0.04 2.34 2.38 1dfiD1 ASP 224 H 0.02 0.01 -0.13 -0.55 8.40 7.75 1dfiD1 ASP 224 HA 0.02 0.11 0.33 -0.75 4.63 4.33 1dfiD1 ASP 224 HB2 0.02 0.06 0.20 -0.04 2.71 2.95 1dfiD1 ASP 224 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1dfiD1 VAL 225 H 0.02 0.47 -0.17 -0.55 8.24 8.02 1dfiD1 VAL 225 HA 0.03 0.04 0.35 -0.75 4.13 3.80 1dfiD1 VAL 225 HB 0.02 0.01 0.05 -0.04 2.12 2.15 1dfiD1 VAL 225 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1dfiD1 VAL 225 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 1dfiD1 GLY 226 H 0.02 0.57 -0.30 -0.55 8.43 8.18 1dfiD1 GLY 226 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 1dfiD1 GLY 226 HA3 0.02 0.18 0.17 -0.51 4.01 3.87 1dfiD1 ASN 227 H 0.04 0.57 -0.22 -0.55 8.53 8.38 1dfiD1 ASN 227 HA 0.11 0.06 0.36 -0.75 4.76 4.53 1dfiD1 ASN 227 HB2 0.05 0.04 0.12 -0.04 2.88 3.05 1dfiD1 ASN 227 HB3 0.08 -0.01 -0.02 -0.04 2.79 2.79 1dfiD1 ASN 227 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.90 1dfiD1 ASN 227 HD22 0.03 -0.06 -0.08 -0.04 7.74 7.59 1dfiD1 SER 228 H 0.07 0.40 -0.20 -0.55 8.46 8.18 1dfiD1 SER 228 HA 0.13 0.04 0.38 -0.75 4.49 4.28 1dfiD1 SER 228 HB2 0.06 0.10 0.12 -0.04 3.95 4.19 1dfiD1 SER 228 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.88 1dfiD1 ALA 229 H 0.08 0.52 -0.19 -0.55 8.40 8.26 1dfiD1 ALA 229 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1dfiD1 ALA 229 HB3 0.05 0.02 0.01 -0.04 1.41 1.46 1dfiD1 ALA 230 H 0.13 0.45 -0.29 -0.55 8.40 8.15 1dfiD1 ALA 230 HA 0.12 0.06 0.25 -0.75 4.34 4.01 1dfiD1 ALA 230 HB3 0.16 0.02 -0.06 -0.04 1.41 1.49 1dfiD1 PHE 231 H 0.33 0.40 -0.22 -0.55 8.34 8.30 1dfiD1 PHE 231 HA -0.04 -0.01 0.33 -0.75 4.62 4.15 1dfiD1 PHE 231 HB2 -0.08 -0.04 0.06 -0.04 3.15 3.05 1dfiD1 PHE 231 HB3 0.00 0.09 0.16 -0.04 3.06 3.27 1dfiD1 PHE 231 HD2 -0.17 0.00 -0.07 -0.04 7.28 7.00 1dfiD1 PHE 231 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.11 1dfiD1 PHE 231 HZ -0.06 0.01 -0.09 -0.04 7.32 7.14 1dfiD1 LEU 232 H 0.13 0.56 -0.17 -0.55 8.37 8.34 1dfiD1 LEU 232 HA -0.37 -0.00 0.29 -0.75 4.35 3.52 1dfiD1 LEU 232 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 1dfiD1 LEU 232 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 1dfiD1 LEU 232 HG 0.24 0.05 -0.01 -0.04 1.64 1.88 1dfiD1 LEU 232 HD13 0.07 -0.06 -0.16 -0.04 0.93 0.74 1dfiD1 LEU 232 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1dfiD1 CYS 233 H -0.00 0.34 -0.56 -0.55 8.50 7.73 1dfiD1 CYS 233 HA -0.06 0.16 0.82 -0.75 4.58 4.74 1dfiD1 CYS 233 HB2 0.03 0.02 -0.03 -0.04 2.97 2.96 1dfiD1 CYS 233 HB3 0.01 -0.02 0.05 -0.04 2.97 2.97 1dfiD1 SER 234 H -0.13 0.42 -0.22 -0.55 8.46 8.00 1dfiD1 SER 234 HA 0.01 0.26 0.92 -0.75 4.49 4.93 1dfiD1 SER 234 HB2 0.22 0.16 0.14 -0.04 3.95 4.42 1dfiD1 SER 234 HB3 0.26 0.15 -0.02 -0.04 3.93 4.27 1dfiD1 ASP 235 H -0.00 0.26 0.19 -0.55 8.40 8.29 1dfiD1 ASP 235 HA -0.08 0.20 0.45 -0.75 4.63 4.45 1dfiD1 ASP 235 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 1dfiD1 ASP 235 HB3 -0.04 -0.06 0.12 -0.04 2.70 2.69 1dfiD1 LEU 236 H -0.11 0.13 -0.28 -0.55 8.37 7.56 1dfiD1 LEU 236 HA -0.04 0.05 0.45 -0.75 4.35 4.05 1dfiD1 LEU 236 HB2 -0.20 0.08 -0.02 -0.04 1.64 1.46 1dfiD1 LEU 236 HB3 0.11 -0.04 0.01 -0.04 1.64 1.67 1dfiD1 LEU 236 HG -0.11 0.04 0.06 -0.04 1.64 1.59 1dfiD1 LEU 236 HD13 -0.56 -0.01 0.01 -0.04 0.93 0.33 1dfiD1 LEU 236 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 1dfiD1 SER 237 H -0.36 0.49 -0.45 -0.55 8.46 7.59 1dfiD1 SER 237 HA -0.23 0.06 0.77 -0.75 4.49 4.34 1dfiD1 SER 237 HB2 -0.47 -0.13 0.12 -0.04 3.95 3.42 1dfiD1 SER 237 HB3 -1.89 -0.07 -0.16 -0.04 3.93 1.77 1dfiD1 ALA 238 H -0.11 0.35 -0.47 -0.55 8.40 7.62 1dfiD1 ALA 238 HA -0.09 0.17 0.33 -0.75 4.34 3.99 1dfiD1 ALA 238 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1dfiD1 GLY 239 H -0.04 0.05 -0.50 -0.55 8.43 7.39 1dfiD1 GLY 239 HA2 -0.03 0.18 0.74 -0.51 4.01 4.39 1dfiD1 GLY 239 HA3 -0.02 -0.06 0.25 -0.51 4.01 3.67 1dfiD1 ILE 240 H -0.06 0.58 -0.26 -0.55 8.25 7.97 1dfiD1 ILE 240 HA -0.01 0.09 0.89 -0.75 4.18 4.40 1dfiD1 ILE 240 HB -0.06 0.21 0.15 -0.04 1.89 2.14 1dfiD1 ILE 240 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.39 1dfiD1 ILE 240 HG13 0.02 -0.09 -0.33 -0.04 1.21 0.77 1dfiD1 ILE 240 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 1dfiD1 ILE 240 HD13 0.14 -0.01 -0.04 -0.04 0.88 0.92 1dfiD1 SER 241 H -0.02 0.29 0.12 -0.55 8.46 8.31 1dfiD1 SER 241 HA -0.03 0.10 0.59 -0.75 4.49 4.40 1dfiD1 SER 241 HB2 -0.04 0.16 -0.22 -0.04 3.95 3.80 1dfiD1 SER 241 HB3 -0.03 0.00 -0.04 -0.04 3.93 3.82 1dfiD1 GLY 242 H -0.01 0.72 0.35 -0.55 8.43 8.94 1dfiD1 GLY 242 HA2 0.00 0.07 0.28 -0.51 4.01 3.86 1dfiD1 GLY 242 HA3 -0.02 0.04 0.47 -0.51 4.01 4.00 1dfiD1 GLU 243 H 0.00 0.11 -0.05 -0.55 8.60 8.11 1dfiD1 GLU 243 HA 0.01 0.19 0.80 -0.75 4.29 4.54 1dfiD1 GLU 243 HB2 0.01 0.09 -0.19 -0.04 2.09 1.96 1dfiD1 GLU 243 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 1dfiD1 GLU 243 HG2 0.03 -0.00 -0.16 -0.04 2.34 2.17 1dfiD1 GLU 243 HG3 0.02 -0.03 -0.32 -0.04 2.34 1.98 1dfiD1 VAL 244 H 0.01 0.26 0.12 -0.55 8.24 8.08 1dfiD1 VAL 244 HA -0.04 0.17 0.86 -0.75 4.13 4.37 1dfiD1 VAL 244 HB -0.02 0.01 0.11 -0.04 2.12 2.18 1dfiD1 VAL 244 HG13 -0.21 -0.03 -0.31 -0.04 0.97 0.37 1dfiD1 VAL 244 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1dfiD1 VAL 245 H -0.04 0.76 0.25 -0.55 8.24 8.66 1dfiD1 VAL 245 HA 0.04 0.15 0.81 -0.75 4.13 4.37 1dfiD1 VAL 245 HB 0.02 0.02 0.12 -0.04 2.12 2.25 1dfiD1 VAL 245 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 1dfiD1 VAL 245 HG23 0.05 0.03 -0.16 -0.04 0.95 0.84 1dfiD1 HIS 246 H 0.20 0.22 0.16 -0.55 8.41 8.44 1dfiD1 HIS 246 HA 0.02 0.16 0.67 -0.75 4.63 4.72 1dfiD1 HIS 246 HB2 0.01 0.02 0.14 -0.04 3.26 3.40 1dfiD1 HIS 246 HB3 0.02 -0.13 -0.07 -0.04 3.20 2.98 1dfiD1 HIS 246 HD2 -0.00 -0.07 -0.11 -0.04 6.97 6.75 1dfiD1 HIS 246 HE1 0.00 0.09 -0.05 -0.04 7.75 7.75 1dfiD1 VAL 247 H 0.04 0.72 0.16 -0.55 8.24 8.61 1dfiD1 VAL 247 HA 0.06 0.14 0.87 -0.75 4.13 4.44 1dfiD1 VAL 247 HB 0.03 -0.02 0.12 -0.04 2.12 2.20 1dfiD1 VAL 247 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 1dfiD1 VAL 247 HG23 0.03 0.07 -0.23 -0.04 0.95 0.78 1dfiD1 ASP 248 H 0.09 0.16 -0.04 -0.55 8.40 8.06 1dfiD1 ASP 248 HA 0.05 0.14 0.84 -0.75 4.63 4.91 1dfiD1 ASP 248 HB2 0.09 0.06 0.20 -0.04 2.71 3.02 1dfiD1 ASP 248 HB3 0.09 0.13 -0.20 -0.04 2.70 2.68 1dfiD1 GLY 249 H 0.05 0.15 0.09 -0.55 8.43 8.17 1dfiD1 GLY 249 HA2 0.03 0.12 0.32 -0.51 4.01 3.97 1dfiD1 GLY 249 HA3 0.04 0.16 0.40 -0.51 4.01 4.11 1dfiD1 GLY 250 H 0.06 -0.06 -0.27 -0.55 8.43 7.61 1dfiD1 GLY 250 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1dfiD1 GLY 250 HA3 -0.00 0.23 0.57 -0.51 4.01 4.29 1dfiD1 PHE 251 H 0.17 0.30 -0.36 -0.55 8.34 7.89 1dfiD1 PHE 251 HA -0.05 0.18 0.28 -0.75 4.62 4.28 1dfiD1 PHE 251 HB2 -0.04 0.13 0.16 -0.04 3.15 3.36 1dfiD1 PHE 251 HB3 -0.03 -0.15 0.14 -0.04 3.06 2.98 1dfiD1 PHE 251 HD2 -0.08 0.01 -0.14 -0.04 7.28 7.03 1dfiD1 PHE 251 HE2 -0.18 -0.01 -0.11 -0.04 7.38 7.05 1dfiD1 PHE 251 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.31 1dfiD1 SER 252 H 0.08 -0.07 -0.28 -0.55 8.46 7.64 1dfiD1 SER 252 HA -0.20 0.13 0.41 -0.75 4.49 4.08 1dfiD1 SER 252 HB2 -0.07 0.04 0.05 -0.04 3.95 3.93 1dfiD1 SER 252 HB3 0.06 -0.12 0.02 -0.04 3.93 3.85 1dfiD1 ILE 253 H -0.13 0.29 -0.23 -0.55 8.25 7.63 1dfiD1 ILE 253 HA -0.13 0.19 0.79 -0.75 4.18 4.28 1dfiD1 ILE 253 HB -0.08 0.01 0.18 -0.04 1.89 1.96 1dfiD1 ILE 253 HG12 -0.06 -0.07 0.04 -0.04 1.49 1.35 1dfiD1 ILE 253 HG13 -0.08 0.02 0.10 -0.04 1.21 1.21 1dfiD1 ILE 253 HG23 -0.12 -0.03 -0.05 -0.04 0.93 0.69 1dfiD1 ILE 253 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.64 1dfiD1 ALA 254 H -0.23 0.29 -0.23 -0.55 8.40 7.69 1dfiD1 ALA 254 HA -0.11 0.12 0.79 -0.75 4.34 4.38 1dfiD1 ALA 254 HB3 -0.18 0.02 0.06 -0.04 1.41 1.27 1dfiD1 ALA 255 H -0.09 0.29 0.14 -0.55 8.40 8.20 1dfiD1 ALA 255 HA -0.11 0.09 0.63 -0.75 4.34 4.19 1dfiD1 ALA 255 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.24 1dfiD1 MET 256 H -0.03 0.15 0.11 -0.55 8.47 8.15 1dfiD1 MET 256 HA -0.01 0.01 0.33 -0.75 4.52 4.10 1dfiD1 MET 256 HB2 -0.02 0.11 -0.21 -0.04 2.15 1.98 1dfiD1 MET 256 HB3 -0.01 -0.01 0.27 -0.04 2.03 2.24 1dfiD1 MET 256 HG2 -0.01 -0.00 0.07 -0.04 2.63 2.65 1dfiD1 MET 256 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 1dfiD1 MET 256 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 1dfiD1 ASN 257 H -0.03 0.08 -0.27 -0.55 8.53 7.77 1dfiD1 ASN 257 HA -0.02 0.23 0.61 -0.75 4.76 4.82 1dfiD1 ASN 257 HB2 -0.06 -0.05 -0.00 -0.04 2.88 2.72 1dfiD1 ASN 257 HB3 -0.03 0.08 0.18 -0.04 2.79 2.97 1dfiD1 ASN 257 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 1dfiD1 ASN 257 HD22 -0.07 -0.00 -0.30 -0.04 7.74 7.33 1dfiD1 GLU 258 H -0.00 0.30 -0.85 -0.55 8.60 7.51 1dfiD1 GLU 258 HA 0.01 -0.02 0.05 -0.75 4.29 3.58 1dfiD1 GLU 258 HB2 0.00 0.01 0.02 -0.04 2.09 2.09 1dfiD1 GLU 258 HB3 0.00 0.05 -0.12 -0.04 1.99 1.89 1dfiD1 GLU 258 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1dfiD1 GLU 258 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29