============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 36 1.000 8.314 34.098 25.837 -99.200 -91.000 HIS 53 0.900 5.275 15.767 41.904 -99.200 -91.000 TYR 59 0.840 5.488 25.110 27.047 -99.200 -91.000 HIS 95 0.900 15.996 48.510 31.554 -99.200 -91.000 PHE 102 1.000 12.391 51.830 33.405 -99.200 -91.000 TRP 107 1.040 5.728 53.002 31.696 -99.200 -91.000 TRP6 107 1.020 5.913 53.448 34.014 -99.200 -91.000 PHE 119 1.000 -8.189 43.586 32.120 -99.200 -91.000 HIS 120 0.900 -5.545 41.643 28.717 -99.200 -91.000 HIS 128 0.900 -13.950 29.239 32.099 -99.200 -91.000 PHE 134 1.000 -11.350 25.936 45.042 -99.200 -91.000 HIS 144 0.900 11.446 46.369 44.858 -99.200 -91.000 TYR 155 0.840 9.782 44.059 39.717 -99.200 -91.000 HIS 160 0.900 3.777 49.917 45.222 -99.200 -91.000 PHE 165 1.000 -6.826 42.840 38.091 -99.200 -91.000 TRP 187 1.040 17.123 41.043 47.434 -99.200 -91.000 TRP6 187 1.020 16.967 41.884 45.227 -99.200 -91.000 PHE 201 1.000 19.966 35.214 47.854 -99.200 -91.000 PHE 213 1.000 -2.290 29.071 54.683 -99.200 -91.000 TRP 233 1.040 12.356 44.790 50.886 -99.200 -91.000 TRP6 233 1.020 13.489 43.825 49.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1tA1 MET 1 HA -0.00 -0.04 0.23 -0.75 4.52 3.95 1x1tA1 MET 1 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.06 1x1tA1 MET 1 HB3 -0.01 0.09 0.16 -0.04 2.03 2.23 1x1tA1 MET 1 HG2 0.00 -0.07 0.06 -0.04 2.63 2.59 1x1tA1 MET 1 HG3 -0.00 -0.02 0.04 -0.04 2.56 2.54 1x1tA1 MET 1 HE3 0.00 0.07 -0.05 -0.04 2.10 2.09 1x1tA1 LEU 2 H -0.02 0.79 0.16 -0.55 8.37 8.75 1x1tA1 LEU 2 HA -0.06 0.22 0.78 -0.75 4.35 4.55 1x1tA1 LEU 2 HB2 -0.02 -0.03 -0.13 -0.04 1.64 1.42 1x1tA1 LEU 2 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 1x1tA1 LEU 2 HG -0.00 -0.05 -0.40 -0.04 1.64 1.15 1x1tA1 LEU 2 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1x1tA1 LEU 2 HD23 0.01 0.05 -0.17 -0.04 0.89 0.74 1x1tA1 LYS 3 H -0.03 0.09 -0.07 -0.55 8.42 7.85 1x1tA1 LYS 3 HA -0.02 0.29 0.46 -0.75 4.32 4.30 1x1tA1 LYS 3 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 1x1tA1 LYS 3 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 1x1tA1 LYS 3 HG2 -0.01 0.08 0.13 -0.04 1.46 1.62 1x1tA1 LYS 3 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 1x1tA1 LYS 3 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1x1tA1 LYS 3 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1x1tA1 LYS 3 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 1x1tA1 LYS 3 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1x1tA1 GLY 4 H -0.03 0.22 0.26 -0.55 8.43 8.34 1x1tA1 GLY 4 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 1x1tA1 GLY 4 HA3 -0.05 0.10 0.58 -0.51 4.01 4.13 1x1tA1 LYS 5 H -0.05 0.39 -0.19 -0.55 8.42 8.02 1x1tA1 LYS 5 HA -0.06 0.16 0.90 -0.75 4.32 4.57 1x1tA1 LYS 5 HB2 -0.06 0.21 -0.01 -0.04 1.87 1.97 1x1tA1 LYS 5 HB3 -0.03 -0.10 -0.05 -0.04 1.79 1.56 1x1tA1 LYS 5 HG2 -0.26 -0.01 -0.12 -0.04 1.46 1.04 1x1tA1 LYS 5 HG3 -0.18 0.08 -0.36 -0.04 1.46 0.96 1x1tA1 LYS 5 HD2 -0.16 -0.00 -0.07 -0.04 1.69 1.42 1x1tA1 LYS 5 HD3 -0.17 -0.04 -0.10 -0.04 1.68 1.33 1x1tA1 LYS 5 HE2 -0.69 0.06 -0.04 -0.04 2.99 2.27 1x1tA1 LYS 5 HE3 -1.44 -0.01 -0.07 -0.04 2.99 1.42 1x1tA1 VAL 6 H -0.00 0.09 0.14 -0.55 8.24 7.92 1x1tA1 VAL 6 HA -0.00 0.26 1.00 -0.75 4.13 4.63 1x1tA1 VAL 6 HB -0.01 -0.15 -0.08 -0.04 2.12 1.85 1x1tA1 VAL 6 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 1x1tA1 VAL 6 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.74 1x1tA1 ALA 7 H 0.00 0.79 0.27 -0.55 8.40 8.91 1x1tA1 ALA 7 HA 0.02 0.28 1.13 -0.75 4.34 5.01 1x1tA1 ALA 7 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1x1tA1 VAL 8 H 0.01 0.76 0.37 -0.55 8.24 8.83 1x1tA1 VAL 8 HA -0.00 0.15 0.99 -0.75 4.13 4.51 1x1tA1 VAL 8 HB -0.01 -0.01 0.21 -0.04 2.12 2.27 1x1tA1 VAL 8 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1x1tA1 VAL 8 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1x1tA1 VAL 9 H 0.01 0.59 0.22 -0.55 8.24 8.51 1x1tA1 VAL 9 HA 0.00 0.22 1.11 -0.75 4.13 4.71 1x1tA1 VAL 9 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 1x1tA1 VAL 9 HG13 0.01 0.04 -0.09 -0.04 0.97 0.88 1x1tA1 VAL 9 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 1x1tA1 THR 10 H -0.01 0.63 0.31 -0.55 8.28 8.66 1x1tA1 THR 10 HA -0.02 0.08 0.59 -0.75 4.39 4.28 1x1tA1 THR 10 HB -0.05 -0.04 0.13 -0.04 4.32 4.32 1x1tA1 THR 10 HG23 -0.03 0.08 0.02 -0.04 1.22 1.25 1x1tA1 GLY 11 H -0.04 0.10 0.03 -0.55 8.43 7.97 1x1tA1 GLY 11 HA2 -0.04 -0.05 0.44 -0.51 4.01 3.85 1x1tA1 GLY 11 HA3 -0.03 -0.01 0.44 -0.51 4.01 3.90 1x1tA1 SER 12 H 0.03 0.51 0.12 -0.55 8.46 8.57 1x1tA1 SER 12 HA 0.02 0.01 0.65 -0.75 4.49 4.43 1x1tA1 SER 12 HB2 0.03 0.01 0.00 -0.04 3.95 3.95 1x1tA1 SER 12 HB3 0.02 0.08 -0.19 -0.04 3.93 3.80 1x1tA1 THR 13 H 0.04 0.10 -0.13 -0.55 8.28 7.75 1x1tA1 THR 13 HA 0.01 0.17 0.54 -0.75 4.39 4.36 1x1tA1 THR 13 HB 0.01 -0.02 0.01 -0.04 4.32 4.27 1x1tA1 THR 13 HG23 0.08 0.05 -0.38 -0.04 1.22 0.92 1x1tA1 SER 14 H 0.02 0.20 -0.29 -0.55 8.46 7.84 1x1tA1 SER 14 HA 0.02 0.16 0.35 -0.75 4.49 4.26 1x1tA1 SER 14 HB2 0.02 -0.09 0.14 -0.04 3.95 3.98 1x1tA1 SER 14 HB3 0.02 0.21 -0.13 -0.04 3.93 3.99 1x1tA1 GLY 15 H 0.02 0.17 0.11 -0.55 8.43 8.19 1x1tA1 GLY 15 HA2 0.02 0.09 0.32 -0.51 4.01 3.93 1x1tA1 GLY 15 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 1x1tA1 ILE 16 H 0.04 0.18 0.18 -0.55 8.25 8.10 1x1tA1 ILE 16 HA 0.03 -0.01 0.43 -0.75 4.18 3.87 1x1tA1 ILE 16 HB 0.04 0.07 0.14 -0.04 1.89 2.09 1x1tA1 ILE 16 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.43 1x1tA1 ILE 16 HG13 0.06 -0.11 0.06 -0.04 1.21 1.18 1x1tA1 ILE 16 HG23 0.03 0.03 -0.14 -0.04 0.93 0.80 1x1tA1 ILE 16 HD13 0.06 0.04 -0.02 -0.04 0.88 0.92 1x1tA1 GLY 17 H 0.02 0.20 0.03 -0.55 8.43 8.13 1x1tA1 GLY 17 HA2 0.02 0.05 0.34 -0.51 4.01 3.90 1x1tA1 GLY 17 HA3 0.02 0.38 0.30 -0.51 4.01 4.19 1x1tA1 LEU 18 H 0.02 0.35 -0.43 -0.55 8.37 7.76 1x1tA1 LEU 18 HA 0.02 0.18 0.43 -0.75 4.35 4.23 1x1tA1 LEU 18 HB2 0.02 -0.04 -0.35 -0.04 1.64 1.23 1x1tA1 LEU 18 HB3 0.02 0.02 -0.24 -0.04 1.64 1.40 1x1tA1 LEU 18 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 1x1tA1 LEU 18 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1x1tA1 LEU 18 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 1x1tA1 GLY 19 H 0.02 0.39 -0.28 -0.55 8.43 8.01 1x1tA1 GLY 19 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1x1tA1 GLY 19 HA3 0.02 -0.05 0.17 -0.51 4.01 3.65 1x1tA1 ILE 20 H 0.02 0.51 -0.20 -0.55 8.25 8.03 1x1tA1 ILE 20 HA 0.01 -0.01 0.48 -0.75 4.18 3.90 1x1tA1 ILE 20 HB 0.01 0.08 0.09 -0.04 1.89 2.04 1x1tA1 ILE 20 HG12 0.02 0.01 -0.26 -0.04 1.49 1.22 1x1tA1 ILE 20 HG13 0.02 0.08 -0.07 -0.04 1.21 1.19 1x1tA1 ILE 20 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 1x1tA1 ILE 20 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.68 1x1tA1 ALA 21 H 0.01 0.59 -0.08 -0.55 8.40 8.38 1x1tA1 ALA 21 HA 0.00 0.04 0.33 -0.75 4.34 3.96 1x1tA1 ALA 21 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1x1tA1 THR 22 H 0.01 0.54 -0.30 -0.55 8.28 7.98 1x1tA1 THR 22 HA -0.02 0.05 0.36 -0.75 4.39 4.03 1x1tA1 THR 22 HB 0.02 0.06 0.10 -0.04 4.32 4.46 1x1tA1 THR 22 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 1x1tA1 ALA 23 H -0.02 0.47 -0.17 -0.55 8.40 8.13 1x1tA1 ALA 23 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1x1tA1 ALA 23 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1x1tA1 LEU 24 H -0.03 0.51 -0.25 -0.55 8.37 8.05 1x1tA1 LEU 24 HA -0.03 0.05 0.38 -0.75 4.35 4.00 1x1tA1 LEU 24 HB2 -0.02 0.07 0.03 -0.04 1.64 1.69 1x1tA1 LEU 24 HB3 -0.01 -0.00 -0.10 -0.04 1.64 1.48 1x1tA1 LEU 24 HG -0.00 0.08 -0.05 -0.04 1.64 1.64 1x1tA1 LEU 24 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.66 1x1tA1 LEU 24 HD23 0.01 0.00 -0.18 -0.04 0.89 0.67 1x1tA1 ALA 25 H -0.10 0.49 -0.23 -0.55 8.40 8.02 1x1tA1 ALA 25 HA -0.06 0.26 0.39 -0.75 4.34 4.18 1x1tA1 ALA 25 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 1x1tA1 ALA 26 H -0.34 0.45 -0.27 -0.55 8.40 7.69 1x1tA1 ALA 26 HA -0.29 0.06 0.39 -0.75 4.34 3.75 1x1tA1 ALA 26 HB3 -0.16 0.01 0.07 -0.04 1.41 1.28 1x1tA1 GLN 27 H -0.08 0.31 -0.69 -0.55 8.47 7.46 1x1tA1 GLN 27 HA -0.02 0.10 0.67 -0.75 4.36 4.36 1x1tA1 GLN 27 HB2 -0.02 0.17 0.07 -0.04 2.15 2.33 1x1tA1 GLN 27 HB3 -0.01 -0.15 0.10 -0.04 2.02 1.92 1x1tA1 GLN 27 HG2 -0.02 0.23 -0.02 -0.04 2.40 2.55 1x1tA1 GLN 27 HG3 0.00 -0.06 -0.05 -0.04 2.39 2.24 1x1tA1 GLN 27 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 1x1tA1 GLN 27 HE22 -0.01 0.00 -0.14 -0.04 7.69 7.50 1x1tA1 GLY 28 H -0.04 0.54 -0.41 -0.55 8.43 7.98 1x1tA1 GLY 28 HA2 0.00 0.14 0.24 -0.51 4.01 3.89 1x1tA1 GLY 28 HA3 -0.01 -0.01 0.57 -0.51 4.01 4.05 1x1tA1 ALA 29 H -0.03 0.29 -0.10 -0.55 8.40 8.02 1x1tA1 ALA 29 HA -0.02 0.19 0.73 -0.75 4.34 4.50 1x1tA1 ALA 29 HB3 -0.01 -0.03 -0.12 -0.04 1.41 1.20 1x1tA1 ASP 30 H -0.01 0.54 0.40 -0.55 8.40 8.79 1x1tA1 ASP 30 HA 0.01 0.04 0.64 -0.75 4.63 4.57 1x1tA1 ASP 30 HB2 -0.00 -0.01 0.17 -0.04 2.71 2.82 1x1tA1 ASP 30 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1x1tA1 ILE 31 H 0.02 0.68 0.42 -0.55 8.25 8.82 1x1tA1 ILE 31 HA 0.01 0.35 1.20 -0.75 4.18 4.98 1x1tA1 ILE 31 HB 0.03 -0.07 0.05 -0.04 1.89 1.85 1x1tA1 ILE 31 HG12 0.01 0.18 -0.33 -0.04 1.49 1.30 1x1tA1 ILE 31 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.04 1x1tA1 ILE 31 HG23 0.02 -0.05 -0.20 -0.04 0.93 0.67 1x1tA1 ILE 31 HD13 -0.00 0.02 -0.27 -0.04 0.88 0.58 1x1tA1 VAL 32 H 0.01 0.57 0.35 -0.55 8.24 8.63 1x1tA1 VAL 32 HA 0.02 0.10 0.99 -0.75 4.13 4.49 1x1tA1 VAL 32 HB -0.01 -0.08 0.24 -0.04 2.12 2.23 1x1tA1 VAL 32 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1x1tA1 VAL 32 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1x1tA1 LEU 33 H 0.08 0.85 0.32 -0.55 8.37 9.07 1x1tA1 LEU 33 HA 0.07 0.13 0.71 -0.75 4.35 4.50 1x1tA1 LEU 33 HB2 0.24 -0.01 0.09 -0.04 1.64 1.92 1x1tA1 LEU 33 HB3 0.17 -0.09 -0.03 -0.04 1.64 1.64 1x1tA1 LEU 33 HG 0.07 0.06 -0.08 -0.04 1.64 1.65 1x1tA1 LEU 33 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 1x1tA1 LEU 33 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 1x1tA1 ASN 34 H 0.11 0.17 0.25 -0.55 8.53 8.51 1x1tA1 ASN 34 HA -0.00 0.25 0.64 -0.75 4.76 4.89 1x1tA1 ASN 34 HB2 -0.06 0.18 0.04 -0.04 2.88 3.00 1x1tA1 ASN 34 HB3 -0.01 0.08 0.02 -0.04 2.79 2.84 1x1tA1 ASN 34 HD21 -0.09 0.22 0.08 -0.04 7.03 7.20 1x1tA1 ASN 34 HD22 -0.11 0.31 0.24 -0.04 7.74 8.13 1x1tA1 GLY 35 H 0.07 0.31 0.21 -0.55 8.43 8.47 1x1tA1 GLY 35 HA2 -0.16 -0.02 0.40 -0.51 4.01 3.72 1x1tA1 GLY 35 HA3 0.04 0.08 0.98 -0.51 4.01 4.60 1x1tA1 PHE 36 H -0.03 0.06 0.17 -0.55 8.34 7.99 1x1tA1 PHE 36 HA 0.09 0.19 0.67 -0.75 4.62 4.82 1x1tA1 PHE 36 HB2 0.04 -0.02 0.08 -0.04 3.15 3.22 1x1tA1 PHE 36 HB3 0.04 0.00 0.12 -0.04 3.06 3.17 1x1tA1 PHE 36 HD2 0.05 0.07 -0.09 -0.04 7.28 7.27 1x1tA1 PHE 36 HE2 0.02 0.07 -0.05 -0.04 7.38 7.38 1x1tA1 PHE 36 HZ 0.01 -0.07 0.02 -0.04 7.32 7.24 1x1tA1 GLY 37 H 0.15 0.21 0.18 -0.55 8.43 8.43 1x1tA1 GLY 37 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 1x1tA1 GLY 37 HA3 0.06 0.24 0.75 -0.51 4.01 4.54 1x1tA1 ASP 38 H 0.00 0.18 0.12 -0.55 8.40 8.15 1x1tA1 ASP 38 HA -0.00 0.10 0.58 -0.75 4.63 4.56 1x1tA1 ASP 38 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 1x1tA1 ASP 38 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 1x1tA1 ALA 39 H -0.01 0.21 0.23 -0.55 8.40 8.29 1x1tA1 ALA 39 HA -0.07 0.11 0.31 -0.75 4.34 3.94 1x1tA1 ALA 39 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1x1tA1 ALA 40 H -0.02 0.09 -0.08 -0.55 8.40 7.84 1x1tA1 ALA 40 HA -0.02 0.14 0.44 -0.75 4.34 4.15 1x1tA1 ALA 40 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1x1tA1 GLU 41 H -0.03 0.05 -0.20 -0.55 8.60 7.87 1x1tA1 GLU 41 HA -0.03 0.11 0.49 -0.75 4.29 4.11 1x1tA1 GLU 41 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1x1tA1 GLU 41 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 1x1tA1 GLU 41 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.23 1x1tA1 GLU 41 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1x1tA1 ILE 42 H -0.10 0.55 -0.19 -0.55 8.25 7.96 1x1tA1 ILE 42 HA -0.14 0.07 0.42 -0.75 4.18 3.78 1x1tA1 ILE 42 HB -0.32 0.08 0.01 -0.04 1.89 1.62 1x1tA1 ILE 42 HG12 -0.18 0.01 -0.11 -0.04 1.49 1.16 1x1tA1 ILE 42 HG13 -0.12 0.04 -0.13 -0.04 1.21 0.96 1x1tA1 ILE 42 HG23 -0.94 -0.00 -0.24 -0.04 0.93 -0.30 1x1tA1 ILE 42 HD13 -0.21 -0.02 -0.50 -0.04 0.88 0.11 1x1tA1 GLU 43 H -0.10 0.48 -0.20 -0.55 8.60 8.23 1x1tA1 GLU 43 HA -0.05 0.03 0.39 -0.75 4.29 3.91 1x1tA1 GLU 43 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.13 1x1tA1 GLU 43 HB3 -0.03 0.15 0.19 -0.04 1.99 2.25 1x1tA1 GLU 43 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1x1tA1 GLU 43 HG3 -0.01 0.01 -0.27 -0.04 2.34 2.03 1x1tA1 LYS 44 H -0.04 0.32 -0.28 -0.55 8.42 7.86 1x1tA1 LYS 44 HA -0.02 0.04 0.42 -0.75 4.32 4.01 1x1tA1 LYS 44 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 1x1tA1 LYS 44 HB3 -0.02 0.12 0.17 -0.04 1.79 2.02 1x1tA1 LYS 44 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1x1tA1 LYS 44 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1x1tA1 LYS 44 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1x1tA1 LYS 44 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1x1tA1 LYS 44 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1x1tA1 LYS 44 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x1tA1 VAL 45 H -0.04 0.45 -0.20 -0.55 8.24 7.90 1x1tA1 VAL 45 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1x1tA1 VAL 45 HB -0.05 0.11 0.18 -0.04 2.12 2.32 1x1tA1 VAL 45 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1x1tA1 VAL 45 HG23 -0.02 0.05 0.05 -0.04 0.95 0.99 1x1tA1 ARG 46 H -0.03 0.63 -0.10 -0.55 8.46 8.41 1x1tA1 ARG 46 HA 0.02 0.02 0.32 -0.75 4.34 3.95 1x1tA1 ARG 46 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.83 1x1tA1 ARG 46 HB3 0.00 0.04 0.13 -0.04 1.80 1.94 1x1tA1 ARG 46 HG2 0.04 0.05 -0.26 -0.04 1.67 1.46 1x1tA1 ARG 46 HG3 0.07 -0.05 -0.38 -0.04 1.67 1.27 1x1tA1 ARG 46 HD2 0.07 0.10 0.01 -0.04 3.22 3.36 1x1tA1 ARG 46 HD3 0.10 -0.12 -0.10 -0.04 3.22 3.06 1x1tA1 ALA 47 H -0.00 0.71 -0.03 -0.55 8.40 8.53 1x1tA1 ALA 47 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1x1tA1 ALA 47 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 1x1tA1 GLY 48 H -0.00 0.53 -0.31 -0.55 8.43 8.09 1x1tA1 GLY 48 HA2 -0.02 -0.02 0.43 -0.51 4.01 3.89 1x1tA1 GLY 48 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1x1tA1 LEU 49 H 0.02 0.64 -0.05 -0.55 8.37 8.43 1x1tA1 LEU 49 HA 0.08 -0.01 0.39 -0.75 4.35 4.06 1x1tA1 LEU 49 HB2 0.06 0.11 0.13 -0.04 1.64 1.90 1x1tA1 LEU 49 HB3 0.13 0.01 -0.07 -0.04 1.64 1.66 1x1tA1 LEU 49 HG 0.05 0.07 0.04 -0.04 1.64 1.76 1x1tA1 LEU 49 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 1x1tA1 LEU 49 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.95 1x1tA1 ALA 50 H 0.03 0.47 -0.16 -0.55 8.40 8.20 1x1tA1 ALA 50 HA 0.05 0.09 0.40 -0.75 4.34 4.13 1x1tA1 ALA 50 HB3 0.02 0.00 0.17 -0.04 1.41 1.57 1x1tA1 ALA 51 H -0.01 0.49 -0.11 -0.55 8.40 8.22 1x1tA1 ALA 51 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1x1tA1 ALA 51 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 1x1tA1 GLN 52 H -0.09 0.64 -0.02 -0.55 8.47 8.45 1x1tA1 GLN 52 HA -0.14 0.00 0.43 -0.75 4.36 3.90 1x1tA1 GLN 52 HB2 -0.17 -0.03 0.11 -0.04 2.15 2.02 1x1tA1 GLN 52 HB3 -0.44 0.05 0.09 -0.04 2.02 1.68 1x1tA1 GLN 52 HG2 -0.65 0.05 -0.14 -0.04 2.40 1.62 1x1tA1 GLN 52 HG3 -0.20 -0.05 0.06 -0.04 2.39 2.15 1x1tA1 GLN 52 HE21 -0.04 -0.08 -0.05 -0.04 6.97 6.76 1x1tA1 GLN 52 HE22 -0.09 0.02 -0.03 -0.04 7.69 7.55 1x1tA1 HIS 53 H -0.06 0.41 -0.24 -0.55 8.41 7.97 1x1tA1 HIS 53 HA 0.00 0.18 0.89 -0.75 4.63 4.95 1x1tA1 HIS 53 HB2 0.01 0.05 -0.06 -0.04 3.26 3.22 1x1tA1 HIS 53 HB3 0.01 0.15 -0.04 -0.04 3.20 3.27 1x1tA1 HIS 53 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1x1tA1 HIS 53 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 1x1tA1 GLY 54 H 0.02 0.23 -0.23 -0.55 8.43 7.90 1x1tA1 GLY 54 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1x1tA1 GLY 54 HA3 0.03 -0.03 0.39 -0.51 4.01 3.88 1x1tA1 VAL 55 H 0.05 0.25 0.02 -0.55 8.24 8.01 1x1tA1 VAL 55 HA 0.02 0.17 0.83 -0.75 4.13 4.39 1x1tA1 VAL 55 HB 0.02 -0.06 -0.11 -0.04 2.12 1.93 1x1tA1 VAL 55 HG13 0.03 0.08 -0.35 -0.04 0.97 0.69 1x1tA1 VAL 55 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.70 1x1tA1 LYS 56 H 0.01 0.17 0.15 -0.55 8.42 8.20 1x1tA1 LYS 56 HA 0.02 0.08 0.69 -0.75 4.32 4.35 1x1tA1 LYS 56 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 1x1tA1 LYS 56 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1x1tA1 LYS 56 HG2 0.01 -0.03 -0.27 -0.04 1.46 1.14 1x1tA1 LYS 56 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1x1tA1 LYS 56 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1x1tA1 LYS 56 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1x1tA1 LYS 56 HE2 0.00 -0.06 -0.12 -0.04 2.99 2.77 1x1tA1 LYS 56 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1x1tA1 VAL 57 H 0.03 0.21 0.20 -0.55 8.24 8.13 1x1tA1 VAL 57 HA 0.03 0.37 1.13 -0.75 4.13 4.91 1x1tA1 VAL 57 HB 0.04 0.01 0.12 -0.04 2.12 2.25 1x1tA1 VAL 57 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.84 1x1tA1 VAL 57 HG23 0.05 0.02 -0.32 -0.04 0.95 0.65 1x1tA1 LEU 58 H 0.04 0.67 0.42 -0.55 8.37 8.95 1x1tA1 LEU 58 HA 0.06 0.17 0.93 -0.75 4.35 4.76 1x1tA1 LEU 58 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1x1tA1 LEU 58 HB3 0.02 -0.04 0.07 -0.04 1.64 1.64 1x1tA1 LEU 58 HG 0.02 -0.01 -0.28 -0.04 1.64 1.33 1x1tA1 LEU 58 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.81 1x1tA1 LEU 58 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1x1tA1 TYR 59 H 0.11 0.25 0.16 -0.55 8.29 8.26 1x1tA1 TYR 59 HA 0.01 0.24 0.89 -0.75 4.56 4.94 1x1tA1 TYR 59 HB2 0.01 0.05 -0.16 -0.04 3.06 2.92 1x1tA1 TYR 59 HB3 0.01 -0.01 0.02 -0.04 2.98 2.97 1x1tA1 TYR 59 HD2 0.02 -0.00 -0.28 -0.04 7.15 6.85 1x1tA1 TYR 59 HE2 0.04 -0.05 -0.21 -0.04 6.85 6.59 1x1tA1 ASP 60 H -0.37 0.74 0.19 -0.55 8.40 8.41 1x1tA1 ASP 60 HA -0.35 0.13 0.86 -0.75 4.63 4.51 1x1tA1 ASP 60 HB2 -0.13 0.09 -0.07 -0.04 2.71 2.56 1x1tA1 ASP 60 HB3 -0.16 0.05 0.19 -0.04 2.70 2.74 1x1tA1 GLY 61 H -0.44 0.22 0.03 -0.55 8.43 7.69 1x1tA1 GLY 61 HA2 -0.18 0.07 0.56 -0.51 4.01 3.95 1x1tA1 GLY 61 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 1x1tA1 ALA 62 H -0.12 0.18 -0.60 -0.55 8.40 7.31 1x1tA1 ALA 62 HA 0.00 0.01 0.30 -0.75 4.34 3.90 1x1tA1 ALA 62 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 1x1tA1 ASP 63 H 0.07 0.15 0.14 -0.55 8.40 8.21 1x1tA1 ASP 63 HA 0.13 0.09 0.62 -0.75 4.63 4.72 1x1tA1 ASP 63 HB2 0.25 0.11 0.13 -0.04 2.71 3.17 1x1tA1 ASP 63 HB3 0.10 -0.01 0.23 -0.04 2.70 2.98 1x1tA1 LEU 64 H -0.12 0.25 0.10 -0.55 8.37 8.05 1x1tA1 LEU 64 HA -0.04 0.12 0.27 -0.75 4.35 3.94 1x1tA1 LEU 64 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.52 1x1tA1 LEU 64 HB3 -0.05 0.07 0.12 -0.04 1.64 1.74 1x1tA1 LEU 64 HG -0.12 0.10 0.03 -0.04 1.64 1.61 1x1tA1 LEU 64 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.84 1x1tA1 LEU 64 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.58 1x1tA1 SER 65 H 0.02 0.05 -0.65 -0.55 8.46 7.33 1x1tA1 SER 65 HA 0.01 0.15 0.37 -0.75 4.49 4.26 1x1tA1 SER 65 HB2 0.04 0.03 0.05 -0.04 3.95 4.02 1x1tA1 SER 65 HB3 0.05 -0.03 -0.01 -0.04 3.93 3.90 1x1tA1 LYS 66 H -0.01 0.35 -0.25 -0.55 8.42 7.94 1x1tA1 LYS 66 HA -0.04 0.19 0.88 -0.75 4.32 4.60 1x1tA1 LYS 66 HB2 -0.03 0.01 0.16 -0.04 1.87 1.98 1x1tA1 LYS 66 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 1x1tA1 LYS 66 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.27 1x1tA1 LYS 66 HG3 0.00 0.03 -0.01 -0.04 1.46 1.45 1x1tA1 LYS 66 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1x1tA1 LYS 66 HD3 0.00 0.20 -0.26 -0.04 1.68 1.58 1x1tA1 LYS 66 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.81 1x1tA1 LYS 66 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1x1tA1 GLY 67 H -0.18 0.25 0.09 -0.55 8.43 8.04 1x1tA1 GLY 67 HA2 -0.69 0.12 0.31 -0.51 4.01 3.23 1x1tA1 GLY 67 HA3 -0.94 0.12 0.31 -0.51 4.01 2.99 1x1tA1 GLU 68 H -0.16 0.11 -0.15 -0.55 8.60 7.86 1x1tA1 GLU 68 HA -0.10 0.14 0.44 -0.75 4.29 4.02 1x1tA1 GLU 68 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.99 1x1tA1 GLU 68 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.96 1x1tA1 GLU 68 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1x1tA1 GLU 68 HG3 -0.03 0.06 0.01 -0.04 2.34 2.33 1x1tA1 ALA 69 H -0.08 0.19 -0.36 -0.55 8.40 7.60 1x1tA1 ALA 69 HA -0.04 0.08 0.44 -0.75 4.34 4.07 1x1tA1 ALA 69 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1x1tA1 VAL 70 H -0.10 0.41 -0.18 -0.55 8.24 7.82 1x1tA1 VAL 70 HA -0.05 0.01 0.36 -0.75 4.13 3.70 1x1tA1 VAL 70 HB -0.05 0.11 0.07 -0.04 2.12 2.21 1x1tA1 VAL 70 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1x1tA1 VAL 70 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 1x1tA1 ARG 71 H -0.08 0.47 -0.13 -0.55 8.46 8.17 1x1tA1 ARG 71 HA -0.03 0.11 0.39 -0.75 4.34 4.06 1x1tA1 ARG 71 HB2 -0.05 0.02 0.13 -0.04 1.90 1.95 1x1tA1 ARG 71 HB3 -0.02 0.02 0.02 -0.04 1.80 1.77 1x1tA1 ARG 71 HG2 -0.04 0.09 0.05 -0.04 1.67 1.72 1x1tA1 ARG 71 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.57 1x1tA1 ARG 71 HD2 -0.07 -0.08 -0.13 -0.04 3.22 2.90 1x1tA1 ARG 71 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1x1tA1 GLY 72 H -0.04 0.37 -0.41 -0.55 8.43 7.80 1x1tA1 GLY 72 HA2 -0.02 0.03 0.37 -0.51 4.01 3.88 1x1tA1 GLY 72 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 1x1tA1 LEU 73 H -0.04 0.45 -0.28 -0.55 8.37 7.95 1x1tA1 LEU 73 HA -0.05 -0.04 0.37 -0.75 4.35 3.88 1x1tA1 LEU 73 HB2 -0.05 -0.09 0.09 -0.04 1.64 1.55 1x1tA1 LEU 73 HB3 -0.04 0.25 0.17 -0.04 1.64 1.98 1x1tA1 LEU 73 HG -0.04 0.06 -0.34 -0.04 1.64 1.28 1x1tA1 LEU 73 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1x1tA1 LEU 73 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.72 1x1tA1 VAL 74 H -0.03 0.41 -0.22 -0.55 8.24 7.86 1x1tA1 VAL 74 HA -0.03 0.03 0.42 -0.75 4.13 3.80 1x1tA1 VAL 74 HB 0.00 0.10 0.10 -0.04 2.12 2.28 1x1tA1 VAL 74 HG13 0.02 -0.00 -0.31 -0.04 0.97 0.64 1x1tA1 VAL 74 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 1x1tA1 ASP 75 H -0.01 0.56 -0.08 -0.55 8.40 8.33 1x1tA1 ASP 75 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1x1tA1 ASP 75 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 1x1tA1 ASP 75 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.62 1x1tA1 ASN 76 H -0.03 0.68 -0.13 -0.55 8.53 8.51 1x1tA1 ASN 76 HA -0.03 0.03 0.48 -0.75 4.76 4.48 1x1tA1 ASN 76 HB2 -0.04 0.10 0.09 -0.04 2.88 2.99 1x1tA1 ASN 76 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.68 1x1tA1 ASN 76 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.85 1x1tA1 ASN 76 HD22 -0.03 0.01 -0.11 -0.04 7.74 7.57 1x1tA1 ALA 77 H -0.05 0.40 -0.35 -0.55 8.40 7.86 1x1tA1 ALA 77 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 1x1tA1 ALA 77 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 1x1tA1 VAL 78 H -0.11 0.52 -0.20 -0.55 8.24 7.90 1x1tA1 VAL 78 HA -0.12 0.02 0.25 -0.75 4.13 3.53 1x1tA1 VAL 78 HB -0.22 0.12 0.08 -0.04 2.12 2.06 1x1tA1 VAL 78 HG13 -0.22 -0.00 -0.25 -0.04 0.97 0.46 1x1tA1 VAL 78 HG23 -0.65 0.02 -0.11 -0.04 0.95 0.17 1x1tA1 ARG 79 H -0.06 0.41 -0.18 -0.55 8.46 8.08 1x1tA1 ARG 79 HA -0.03 0.06 0.38 -0.75 4.34 3.99 1x1tA1 ARG 79 HB2 -0.02 0.00 0.15 -0.04 1.90 1.98 1x1tA1 ARG 79 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.70 1x1tA1 ARG 79 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1x1tA1 ARG 79 HG3 -0.02 0.30 0.05 -0.04 1.67 1.96 1x1tA1 ARG 79 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.06 1x1tA1 ARG 79 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1x1tA1 GLN 80 H -0.03 0.53 -0.17 -0.55 8.47 8.25 1x1tA1 GLN 80 HA -0.01 0.11 0.66 -0.75 4.36 4.37 1x1tA1 GLN 80 HB2 -0.02 0.05 0.08 -0.04 2.15 2.22 1x1tA1 GLN 80 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1x1tA1 GLN 80 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 1x1tA1 GLN 80 HG3 -0.02 0.09 0.05 -0.04 2.39 2.47 1x1tA1 GLN 80 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 1x1tA1 GLN 80 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1x1tA1 MET 81 H -0.03 0.61 -0.02 -0.55 8.47 8.49 1x1tA1 MET 81 HA -0.01 0.12 0.81 -0.75 4.52 4.68 1x1tA1 MET 81 HB2 -0.03 0.21 0.08 -0.04 2.15 2.37 1x1tA1 MET 81 HB3 -0.02 -0.06 0.06 -0.04 2.03 1.97 1x1tA1 MET 81 HG2 -0.02 -0.06 -0.05 -0.04 2.63 2.46 1x1tA1 MET 81 HG3 -0.01 -0.07 -0.10 -0.04 2.56 2.34 1x1tA1 MET 81 HE3 0.00 0.03 -0.24 -0.04 2.10 1.85 1x1tA1 GLY 82 H -0.04 0.41 -0.15 -0.55 8.43 8.11 1x1tA1 GLY 82 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1x1tA1 GLY 82 HA3 -0.02 0.09 0.58 -0.51 4.01 4.15 1x1tA1 ARG 83 H -0.05 0.25 -0.24 -0.55 8.46 7.87 1x1tA1 ARG 83 HA -0.08 0.04 0.35 -0.75 4.34 3.90 1x1tA1 ARG 83 HB2 0.01 -0.06 0.05 -0.04 1.90 1.86 1x1tA1 ARG 83 HB3 -0.01 0.27 0.01 -0.04 1.80 2.03 1x1tA1 ARG 83 HG2 -0.02 0.03 -0.33 -0.04 1.67 1.31 1x1tA1 ARG 83 HG3 -0.01 -0.16 -0.28 -0.04 1.67 1.18 1x1tA1 ARG 83 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 1x1tA1 ARG 83 HD3 -0.02 0.13 -0.03 -0.04 3.22 3.26 1x1tA1 ILE 84 H -0.01 0.27 -0.03 -0.55 8.25 7.94 1x1tA1 ILE 84 HA -0.01 0.12 0.66 -0.75 4.18 4.20 1x1tA1 ILE 84 HB -0.07 0.01 -0.17 -0.04 1.89 1.61 1x1tA1 ILE 84 HG12 0.02 0.01 -0.35 -0.04 1.49 1.13 1x1tA1 ILE 84 HG13 -0.00 0.05 -0.09 -0.04 1.21 1.12 1x1tA1 ILE 84 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 1x1tA1 ILE 84 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 1x1tA1 ASP 85 H 0.05 0.27 0.20 -0.55 8.40 8.37 1x1tA1 ASP 85 HA 0.20 0.23 0.67 -0.75 4.63 4.98 1x1tA1 ASP 85 HB2 0.10 -0.00 0.11 -0.04 2.71 2.88 1x1tA1 ASP 85 HB3 0.36 0.06 -0.01 -0.04 2.70 3.07 1x1tA1 ILE 86 H 0.06 0.50 0.27 -0.55 8.25 8.52 1x1tA1 ILE 86 HA 0.04 0.36 1.09 -0.75 4.18 4.92 1x1tA1 ILE 86 HB 0.04 -0.11 0.08 -0.04 1.89 1.86 1x1tA1 ILE 86 HG12 0.12 0.11 -0.13 -0.04 1.49 1.55 1x1tA1 ILE 86 HG13 0.17 -0.12 -0.51 -0.04 1.21 0.71 1x1tA1 ILE 86 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1x1tA1 ILE 86 HD13 0.06 0.01 -0.17 -0.04 0.88 0.74 1x1tA1 LEU 87 H 0.00 0.72 0.35 -0.55 8.37 8.90 1x1tA1 LEU 87 HA 0.01 0.17 1.06 -0.75 4.35 4.83 1x1tA1 LEU 87 HB2 0.01 0.04 -0.05 -0.04 1.64 1.60 1x1tA1 LEU 87 HB3 0.01 0.01 0.15 -0.04 1.64 1.76 1x1tA1 LEU 87 HG 0.01 -0.09 -0.38 -0.04 1.64 1.14 1x1tA1 LEU 87 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 1x1tA1 LEU 87 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 1x1tA1 VAL 88 H 0.00 0.80 0.33 -0.55 8.24 8.82 1x1tA1 VAL 88 HA 0.00 0.38 1.06 -0.75 4.13 4.82 1x1tA1 VAL 88 HB 0.00 -0.12 0.26 -0.04 2.12 2.23 1x1tA1 VAL 88 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1x1tA1 VAL 88 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 1x1tA1 ASN 89 H -0.00 0.47 0.13 -0.55 8.53 8.59 1x1tA1 ASN 89 HA -0.02 -0.04 0.70 -0.75 4.76 4.65 1x1tA1 ASN 89 HB2 -0.00 0.00 0.22 -0.04 2.88 3.05 1x1tA1 ASN 89 HB3 -0.02 0.02 0.03 -0.04 2.79 2.77 1x1tA1 ASN 89 HD21 0.03 0.03 -0.08 -0.04 7.03 6.97 1x1tA1 ASN 89 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 1x1tA1 ASN 90 H -0.02 0.03 0.20 -0.55 8.53 8.19 1x1tA1 ASN 90 HA -0.01 0.24 1.01 -0.75 4.76 5.24 1x1tA1 ASN 90 HB2 -0.00 -0.02 -0.14 -0.04 2.88 2.68 1x1tA1 ASN 90 HB3 -0.00 0.33 0.09 -0.04 2.79 3.17 1x1tA1 ASN 90 HD21 0.01 -0.25 0.06 -0.04 7.03 6.81 1x1tA1 ASN 90 HD22 0.00 0.28 0.03 -0.04 7.74 8.01 1x1tA1 ALA 91 H -0.03 -0.10 -0.07 -0.55 8.40 7.65 1x1tA1 ALA 91 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1x1tA1 ALA 91 HB3 -0.08 -0.04 0.00 -0.04 1.41 1.26 1x1tA1 GLY 92 H 0.00 0.16 0.25 -0.55 8.43 8.29 1x1tA1 GLY 92 HA2 0.01 0.03 0.46 -0.51 4.01 3.99 1x1tA1 GLY 92 HA3 0.04 0.19 0.33 -0.51 4.01 4.06 1x1tA1 ILE 93 H 0.09 0.23 0.20 -0.55 8.25 8.23 1x1tA1 ILE 93 HA 0.10 0.18 0.86 -0.75 4.18 4.57 1x1tA1 ILE 93 HB 0.10 0.03 0.11 -0.04 1.89 2.08 1x1tA1 ILE 93 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 1x1tA1 ILE 93 HG13 0.10 0.00 -0.19 -0.04 1.21 1.08 1x1tA1 ILE 93 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.79 1x1tA1 ILE 93 HD13 0.06 0.01 -0.24 -0.04 0.88 0.67 1x1tA1 GLN 94 H 0.12 0.25 0.21 -0.55 8.47 8.50 1x1tA1 GLN 94 HA 0.22 0.14 0.78 -0.75 4.36 4.75 1x1tA1 GLN 94 HB2 -0.10 -0.05 0.08 -0.04 2.15 2.03 1x1tA1 GLN 94 HB3 -0.11 0.10 -0.18 -0.04 2.02 1.79 1x1tA1 GLN 94 HG2 0.06 -0.04 -0.03 -0.04 2.40 2.35 1x1tA1 GLN 94 HG3 0.04 0.00 -0.20 -0.04 2.39 2.19 1x1tA1 GLN 94 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 1x1tA1 GLN 94 HE22 0.03 -0.03 -0.08 -0.04 7.69 7.57 1x1tA1 HIS 95 H 0.19 0.24 0.13 -0.55 8.41 8.42 1x1tA1 HIS 95 HA 0.01 0.09 0.53 -0.75 4.63 4.50 1x1tA1 HIS 95 HB2 0.03 0.12 -0.11 -0.04 3.26 3.26 1x1tA1 HIS 95 HB3 0.10 -0.09 -0.05 -0.04 3.20 3.12 1x1tA1 HIS 95 HD2 -1.41 -0.09 -0.25 -0.04 6.97 5.17 1x1tA1 HIS 95 HE1 -0.09 0.01 0.05 -0.04 7.75 7.67 1x1tA1 THR 96 H -0.47 0.18 0.17 -0.55 8.28 7.61 1x1tA1 THR 96 HA 0.01 0.39 1.08 -0.75 4.39 5.12 1x1tA1 THR 96 HB -0.13 -0.02 0.15 -0.04 4.32 4.27 1x1tA1 THR 96 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1x1tA1 ALA 97 H 0.11 0.62 0.36 -0.55 8.40 8.95 1x1tA1 ALA 97 HA -0.02 0.02 0.39 -0.75 4.34 3.98 1x1tA1 ALA 97 HB3 -0.13 0.06 -0.08 -0.04 1.41 1.22 1x1tA1 LEU 98 H 0.07 0.17 0.13 -0.55 8.37 8.20 1x1tA1 LEU 98 HA 0.11 0.03 0.57 -0.75 4.35 4.30 1x1tA1 LEU 98 HB2 0.07 0.02 0.11 -0.04 1.64 1.79 1x1tA1 LEU 98 HB3 0.06 -0.04 0.10 -0.04 1.64 1.72 1x1tA1 LEU 98 HG 0.05 0.02 0.08 -0.04 1.64 1.74 1x1tA1 LEU 98 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 1x1tA1 LEU 98 HD23 0.05 0.01 0.06 -0.04 0.89 0.97 1x1tA1 ILE 99 H 0.09 0.14 0.22 -0.55 8.25 8.15 1x1tA1 ILE 99 HA 0.15 0.08 0.39 -0.75 4.18 4.05 1x1tA1 ILE 99 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 1x1tA1 ILE 99 HG12 -0.00 0.01 0.09 -0.04 1.49 1.55 1x1tA1 ILE 99 HG13 0.06 -0.12 0.18 -0.04 1.21 1.29 1x1tA1 ILE 99 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.76 1x1tA1 ILE 99 HD13 0.00 0.03 0.06 -0.04 0.88 0.93 1x1tA1 GLU 100 H 0.05 0.06 -0.12 -0.55 8.60 8.05 1x1tA1 GLU 100 HA 0.02 0.15 0.40 -0.75 4.29 4.11 1x1tA1 GLU 100 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 1x1tA1 GLU 100 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1x1tA1 GLU 100 HG2 0.04 -0.00 -0.18 -0.04 2.34 2.16 1x1tA1 GLU 100 HG3 0.02 0.07 -0.06 -0.04 2.34 2.33 1x1tA1 ASP 101 H 0.11 0.19 -0.59 -0.55 8.40 7.56 1x1tA1 ASP 101 HA 0.05 0.21 0.80 -0.75 4.63 4.95 1x1tA1 ASP 101 HB2 0.07 -0.08 0.03 -0.04 2.71 2.69 1x1tA1 ASP 101 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 1x1tA1 PHE 102 H 0.25 0.32 -0.25 -0.55 8.34 8.11 1x1tA1 PHE 102 HA 0.16 0.07 0.41 -0.75 4.62 4.51 1x1tA1 PHE 102 HB2 0.11 0.05 0.06 -0.04 3.15 3.32 1x1tA1 PHE 102 HB3 0.11 -0.02 0.05 -0.04 3.06 3.15 1x1tA1 PHE 102 HD2 0.21 0.13 -0.26 -0.04 7.28 7.31 1x1tA1 PHE 102 HE2 0.19 0.05 -0.20 -0.04 7.38 7.38 1x1tA1 PHE 102 HZ 0.24 0.01 -0.05 -0.04 7.32 7.48 1x1tA1 PRO 103 HA 0.07 0.10 0.44 -0.51 4.44 4.54 1x1tA1 PRO 103 HB2 -0.08 -0.23 0.13 -0.04 2.28 2.06 1x1tA1 PRO 103 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1x1tA1 PRO 103 HG2 -0.17 0.04 0.11 -0.04 2.03 1.97 1x1tA1 PRO 103 HG3 -0.03 0.15 0.12 -0.04 2.03 2.24 1x1tA1 PRO 103 HD2 -0.45 -0.02 0.17 -0.04 3.68 3.34 1x1tA1 PRO 103 HD3 -0.09 0.39 0.35 -0.04 3.65 4.27 1x1tA1 THR 104 H 0.09 0.24 0.22 -0.55 8.28 8.27 1x1tA1 THR 104 HA 0.19 0.11 0.41 -0.75 4.39 4.35 1x1tA1 THR 104 HB 0.06 -0.02 0.13 -0.04 4.32 4.46 1x1tA1 THR 104 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 1x1tA1 GLU 105 H 0.08 0.10 -0.19 -0.55 8.60 8.04 1x1tA1 GLU 105 HA 0.09 0.10 0.38 -0.75 4.29 4.11 1x1tA1 GLU 105 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 1x1tA1 GLU 105 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 1x1tA1 GLU 105 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1x1tA1 GLU 105 HG3 0.04 0.04 0.03 -0.04 2.34 2.40 1x1tA1 LYS 106 H 0.08 0.18 -0.34 -0.55 8.42 7.79 1x1tA1 LYS 106 HA 0.04 0.06 0.46 -0.75 4.32 4.13 1x1tA1 LYS 106 HB2 -0.08 0.16 0.08 -0.04 1.87 2.00 1x1tA1 LYS 106 HB3 -0.04 -0.02 -0.07 -0.04 1.79 1.62 1x1tA1 LYS 106 HG2 -0.24 -0.07 -0.00 -0.04 1.46 1.11 1x1tA1 LYS 106 HG3 -1.03 0.06 0.02 -0.04 1.46 0.46 1x1tA1 LYS 106 HD2 -0.20 0.02 -0.02 -0.04 1.69 1.45 1x1tA1 LYS 106 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 1x1tA1 LYS 106 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 1x1tA1 LYS 106 HE3 -0.33 0.03 0.02 -0.04 2.99 2.67 1x1tA1 TRP 107 H 0.51 0.53 -0.13 -0.55 7.97 8.33 1x1tA1 TRP 107 HA 0.12 -0.05 0.39 -0.75 4.62 4.33 1x1tA1 TRP 107 HB2 0.05 0.01 0.02 -0.04 3.23 3.27 1x1tA1 TRP 107 HB3 0.09 0.10 0.17 -0.04 3.23 3.55 1x1tA1 TRP 107 HD1 0.01 0.03 -0.18 -0.04 7.22 7.04 1x1tA1 TRP 107 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.10 1x1tA1 TRP 107 HE3 -0.50 -0.07 -0.03 -0.04 7.59 6.95 1x1tA1 TRP 107 HZ2 -0.06 0.05 -0.04 -0.04 7.44 7.35 1x1tA1 TRP 107 HZ3 -0.24 -0.08 -0.31 -0.04 7.13 6.46 1x1tA1 TRP 107 HH2 -0.10 0.05 -0.05 -0.04 7.19 7.05 1x1tA1 ASP 108 H 0.30 0.67 -0.10 -0.55 8.40 8.73 1x1tA1 ASP 108 HA 0.06 0.03 0.37 -0.75 4.63 4.33 1x1tA1 ASP 108 HB2 0.12 0.08 0.13 -0.04 2.71 3.00 1x1tA1 ASP 108 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.72 1x1tA1 ALA 109 H 0.07 0.47 -0.22 -0.55 8.40 8.18 1x1tA1 ALA 109 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1x1tA1 ALA 109 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1x1tA1 ILE 110 H 0.00 0.63 -0.16 -0.55 8.25 8.17 1x1tA1 ILE 110 HA -0.00 -0.03 0.43 -0.75 4.18 3.82 1x1tA1 ILE 110 HB -0.10 0.11 0.10 -0.04 1.89 1.96 1x1tA1 ILE 110 HG12 0.14 0.00 -0.21 -0.04 1.49 1.38 1x1tA1 ILE 110 HG13 0.12 0.06 -0.05 -0.04 1.21 1.31 1x1tA1 ILE 110 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1x1tA1 ILE 110 HD13 0.36 -0.04 -0.17 -0.04 0.88 0.99 1x1tA1 LEU 111 H -0.30 0.58 -0.11 -0.55 8.37 7.99 1x1tA1 LEU 111 HA -0.27 0.04 0.45 -0.75 4.35 3.82 1x1tA1 LEU 111 HB2 -0.35 0.13 0.16 -0.04 1.64 1.55 1x1tA1 LEU 111 HB3 -0.18 -0.03 -0.02 -0.04 1.64 1.37 1x1tA1 LEU 111 HG -0.38 -0.01 0.02 -0.04 1.64 1.23 1x1tA1 LEU 111 HD13 -1.36 0.02 0.01 -0.04 0.93 -0.43 1x1tA1 LEU 111 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.63 1x1tA1 ALA 112 H -0.07 0.58 -0.17 -0.55 8.40 8.19 1x1tA1 ALA 112 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 1x1tA1 ALA 112 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1x1tA1 LEU 113 H -0.03 0.49 -0.10 -0.55 8.37 8.18 1x1tA1 LEU 113 HA -0.02 0.16 0.61 -0.75 4.35 4.34 1x1tA1 LEU 113 HB2 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1x1tA1 LEU 113 HB3 -0.01 0.02 0.09 -0.04 1.64 1.69 1x1tA1 LEU 113 HG -0.03 0.21 -0.50 -0.04 1.64 1.28 1x1tA1 LEU 113 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.62 1x1tA1 LEU 113 HD23 -0.02 -0.05 -0.22 -0.04 0.89 0.56 1x1tA1 ASN 114 H -0.07 0.48 0.12 -0.55 8.53 8.51 1x1tA1 ASN 114 HA -0.08 0.21 0.48 -0.75 4.76 4.62 1x1tA1 ASN 114 HB2 -0.15 0.16 0.13 -0.04 2.88 2.98 1x1tA1 ASN 114 HB3 -0.19 0.00 0.05 -0.04 2.79 2.61 1x1tA1 ASN 114 HD21 0.18 0.31 0.23 -0.04 7.03 7.70 1x1tA1 ASN 114 HD22 -0.28 -0.01 0.10 -0.04 7.74 7.50 1x1tA1 LEU 115 H -0.11 0.26 -0.30 -0.55 8.37 7.67 1x1tA1 LEU 115 HA -0.14 0.26 1.05 -0.75 4.35 4.76 1x1tA1 LEU 115 HB2 -0.16 0.02 0.01 -0.04 1.64 1.48 1x1tA1 LEU 115 HB3 -0.15 0.08 0.22 -0.04 1.64 1.76 1x1tA1 LEU 115 HG -0.16 -0.03 -0.23 -0.04 1.64 1.17 1x1tA1 LEU 115 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.63 1x1tA1 LEU 115 HD23 -0.11 -0.00 -0.00 -0.04 0.89 0.73 1x1tA1 SER 116 H -0.08 0.63 0.21 -0.55 8.46 8.68 1x1tA1 SER 116 HA -0.09 0.01 0.40 -0.75 4.49 4.05 1x1tA1 SER 116 HB2 0.05 0.20 0.25 -0.04 3.95 4.41 1x1tA1 SER 116 HB3 0.16 -0.08 0.09 -0.04 3.93 4.05 1x1tA1 ALA 117 H -0.02 0.34 -0.26 -0.55 8.40 7.93 1x1tA1 ALA 117 HA 0.09 -0.05 0.42 -0.75 4.34 4.05 1x1tA1 ALA 117 HB3 -0.02 0.10 0.11 -0.04 1.41 1.56 1x1tA1 VAL 118 H -0.11 0.38 -0.46 -0.55 8.24 7.49 1x1tA1 VAL 118 HA -0.06 -0.00 0.41 -0.75 4.13 3.73 1x1tA1 VAL 118 HB -0.27 0.18 0.09 -0.04 2.12 2.09 1x1tA1 VAL 118 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 1x1tA1 VAL 118 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.80 1x1tA1 PHE 119 H -0.27 0.31 -0.18 -0.55 8.34 7.65 1x1tA1 PHE 119 HA -0.67 0.07 0.41 -0.75 4.62 3.67 1x1tA1 PHE 119 HB2 -0.75 0.00 0.07 -0.04 3.15 2.43 1x1tA1 PHE 119 HB3 -0.50 0.13 0.22 -0.04 3.06 2.87 1x1tA1 PHE 119 HD2 -0.36 0.01 0.01 -0.04 7.28 6.90 1x1tA1 PHE 119 HE2 -0.11 -0.00 -0.04 -0.04 7.38 7.18 1x1tA1 PHE 119 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 1x1tA1 HIS 120 H -0.27 0.57 -0.00 -0.55 8.41 8.16 1x1tA1 HIS 120 HA -0.65 0.03 0.39 -0.75 4.63 3.65 1x1tA1 HIS 120 HB2 -0.13 0.05 0.13 -0.04 3.26 3.28 1x1tA1 HIS 120 HB3 -0.16 -0.01 0.04 -0.04 3.20 3.02 1x1tA1 HIS 120 HD2 0.01 0.08 -0.20 -0.04 6.97 6.81 1x1tA1 HIS 120 HE1 0.15 0.02 -0.01 -0.04 7.75 7.85 1x1tA1 GLY 121 H -0.04 0.58 -0.23 -0.55 8.43 8.20 1x1tA1 GLY 121 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1x1tA1 GLY 121 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1x1tA1 THR 122 H 0.00 0.58 -0.16 -0.55 8.28 8.15 1x1tA1 THR 122 HA 0.05 0.01 0.40 -0.75 4.39 4.09 1x1tA1 THR 122 HB 0.33 0.07 0.16 -0.04 4.32 4.85 1x1tA1 THR 122 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 1x1tA1 ALA 123 H -0.12 0.64 -0.13 -0.55 8.40 8.24 1x1tA1 ALA 123 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1x1tA1 ALA 123 HB3 -0.27 -0.00 0.07 -0.04 1.41 1.16 1x1tA1 ALA 124 H -0.06 0.42 -0.23 -0.55 8.40 7.99 1x1tA1 ALA 124 HA -0.00 0.03 0.48 -0.75 4.34 4.10 1x1tA1 ALA 124 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1x1tA1 ALA 125 H 0.03 0.40 -0.20 -0.55 8.40 8.08 1x1tA1 ALA 125 HA 0.19 0.05 0.58 -0.75 4.34 4.41 1x1tA1 ALA 125 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1x1tA1 LEU 126 H 0.01 0.55 -0.05 -0.55 8.37 8.33 1x1tA1 LEU 126 HA -0.00 -0.01 0.30 -0.75 4.35 3.89 1x1tA1 LEU 126 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 1x1tA1 LEU 126 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 1x1tA1 LEU 126 HG 0.01 0.21 0.04 -0.04 1.64 1.86 1x1tA1 LEU 126 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.76 1x1tA1 LEU 126 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1x1tA1 PRO 127 HA -0.08 0.05 0.43 -0.51 4.44 4.32 1x1tA1 PRO 127 HB2 -0.43 0.04 0.01 -0.04 2.28 1.86 1x1tA1 PRO 127 HB3 -0.16 -0.02 0.06 -0.04 2.02 1.87 1x1tA1 PRO 127 HG2 -0.12 0.02 0.05 -0.04 2.03 1.94 1x1tA1 PRO 127 HG3 -0.08 -0.02 0.04 -0.04 2.03 1.94 1x1tA1 PRO 127 HD2 -0.09 0.27 -0.36 -0.04 3.68 3.46 1x1tA1 PRO 127 HD3 -0.04 0.23 0.03 -0.04 3.65 3.83 1x1tA1 HIS 128 H -0.17 0.31 -0.26 -0.55 8.41 7.74 1x1tA1 HIS 128 HA 0.01 0.02 0.49 -0.75 4.63 4.40 1x1tA1 HIS 128 HB2 0.01 0.20 0.20 -0.04 3.26 3.63 1x1tA1 HIS 128 HB3 0.01 -0.07 0.07 -0.04 3.20 3.16 1x1tA1 HIS 128 HD2 -0.01 0.18 0.16 -0.04 6.97 7.25 1x1tA1 HIS 128 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 1x1tA1 MET 129 H 0.08 0.45 0.03 -0.55 8.47 8.48 1x1tA1 MET 129 HA 0.07 0.17 0.51 -0.75 4.52 4.51 1x1tA1 MET 129 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1x1tA1 MET 129 HB3 -0.02 -0.00 -0.11 -0.04 2.03 1.85 1x1tA1 MET 129 HG2 0.05 0.20 0.22 -0.04 2.63 3.06 1x1tA1 MET 129 HG3 0.06 0.05 0.07 -0.04 2.56 2.70 1x1tA1 MET 129 HE3 0.01 0.03 -0.22 -0.04 2.10 1.88 1x1tA1 LYS 130 H -0.00 0.58 -0.18 -0.55 8.42 8.25 1x1tA1 LYS 130 HA -0.01 0.10 0.43 -0.75 4.32 4.09 1x1tA1 LYS 130 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1x1tA1 LYS 130 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1x1tA1 LYS 130 HG2 -0.03 0.01 0.00 -0.04 1.46 1.41 1x1tA1 LYS 130 HG3 -0.03 0.06 0.01 -0.04 1.46 1.46 1x1tA1 LYS 130 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 1x1tA1 LYS 130 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1x1tA1 LYS 130 HE2 -0.03 0.09 -0.05 -0.04 2.99 2.96 1x1tA1 LYS 130 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.76 1x1tA1 LYS 131 H 0.00 0.38 -0.17 -0.55 8.42 8.08 1x1tA1 LYS 131 HA 0.01 0.01 0.48 -0.75 4.32 4.06 1x1tA1 LYS 131 HB2 -0.01 0.00 0.17 -0.04 1.87 1.99 1x1tA1 LYS 131 HB3 0.03 0.08 0.19 -0.04 1.79 2.05 1x1tA1 LYS 131 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 1x1tA1 LYS 131 HG3 0.01 -0.08 0.03 -0.04 1.46 1.37 1x1tA1 LYS 131 HD2 0.04 0.00 -0.11 -0.04 1.69 1.58 1x1tA1 LYS 131 HD3 0.03 0.10 -0.49 -0.04 1.68 1.27 1x1tA1 LYS 131 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 1x1tA1 LYS 131 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1x1tA1 GLN 132 H 0.05 0.55 -0.06 -0.55 8.47 8.46 1x1tA1 GLN 132 HA 0.05 -0.02 0.46 -0.75 4.36 4.09 1x1tA1 GLN 132 HB2 0.10 0.13 0.20 -0.04 2.15 2.54 1x1tA1 GLN 132 HB3 0.09 -0.07 0.08 -0.04 2.02 2.09 1x1tA1 GLN 132 HG2 0.06 -0.08 0.06 -0.04 2.40 2.40 1x1tA1 GLN 132 HG3 0.09 0.28 0.16 -0.04 2.39 2.87 1x1tA1 GLN 132 HE21 0.13 -0.01 -0.21 -0.04 6.97 6.84 1x1tA1 GLN 132 HE22 0.16 0.14 0.06 -0.04 7.69 8.01 1x1tA1 GLY 133 H 0.04 0.37 -0.32 -0.55 8.43 7.97 1x1tA1 GLY 133 HA2 0.03 0.12 0.35 -0.51 4.01 4.00 1x1tA1 GLY 133 HA3 0.05 -0.01 0.57 -0.51 4.01 4.11 1x1tA1 PHE 134 H 0.12 0.22 -0.07 -0.55 8.34 8.06 1x1tA1 PHE 134 HA -0.01 0.37 0.75 -0.75 4.62 4.97 1x1tA1 PHE 134 HB2 -0.01 0.05 -0.13 -0.04 3.15 3.02 1x1tA1 PHE 134 HB3 -0.01 -0.10 -0.04 -0.04 3.06 2.87 1x1tA1 PHE 134 HD2 -0.02 -0.05 -0.08 -0.04 7.28 7.09 1x1tA1 PHE 134 HE2 -0.03 -0.07 -0.10 -0.04 7.38 7.15 1x1tA1 PHE 134 HZ -0.04 0.15 -0.05 -0.04 7.32 7.34 1x1tA1 GLY 135 H -0.94 0.56 0.35 -0.55 8.43 7.85 1x1tA1 GLY 135 HA2 -0.15 0.24 0.68 -0.51 4.01 4.26 1x1tA1 GLY 135 HA3 -0.17 -0.08 0.34 -0.51 4.01 3.59 1x1tA1 ARG 136 H -0.10 0.47 0.29 -0.55 8.46 8.56 1x1tA1 ARG 136 HA -0.18 0.19 0.88 -0.75 4.34 4.48 1x1tA1 ARG 136 HB2 -0.01 -0.06 0.17 -0.04 1.90 1.97 1x1tA1 ARG 136 HB3 -0.06 -0.07 -0.05 -0.04 1.80 1.58 1x1tA1 ARG 136 HG2 -0.50 -0.00 -0.36 -0.04 1.67 0.76 1x1tA1 ARG 136 HG3 0.04 0.02 -0.01 -0.04 1.67 1.69 1x1tA1 ARG 136 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.02 1x1tA1 ARG 136 HD3 -0.22 -0.05 0.17 -0.04 3.22 3.09 1x1tA1 ILE 137 H -0.08 0.77 0.34 -0.55 8.25 8.73 1x1tA1 ILE 137 HA -0.01 0.20 1.07 -0.75 4.18 4.68 1x1tA1 ILE 137 HB -0.03 -0.02 0.26 -0.04 1.89 2.06 1x1tA1 ILE 137 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.40 1x1tA1 ILE 137 HG13 -0.04 0.03 -0.16 -0.04 1.21 0.99 1x1tA1 ILE 137 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 1x1tA1 ILE 137 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 1x1tA1 ILE 138 H -0.01 0.71 0.32 -0.55 8.25 8.73 1x1tA1 ILE 138 HA -0.02 0.23 0.99 -0.75 4.18 4.64 1x1tA1 ILE 138 HB -0.00 -0.06 0.10 -0.04 1.89 1.89 1x1tA1 ILE 138 HG12 -0.02 0.04 -0.21 -0.04 1.49 1.26 1x1tA1 ILE 138 HG13 -0.02 -0.03 -0.58 -0.04 1.21 0.54 1x1tA1 ILE 138 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 1x1tA1 ILE 138 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 1x1tA1 ASN 139 H -0.01 0.74 0.37 -0.55 8.53 9.09 1x1tA1 ASN 139 HA -0.00 0.12 0.93 -0.75 4.76 5.05 1x1tA1 ASN 139 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1x1tA1 ASN 139 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 1x1tA1 ASN 139 HD21 0.14 0.00 -0.10 -0.04 7.03 7.03 1x1tA1 ASN 139 HD22 0.07 0.01 -0.09 -0.04 7.74 7.69 1x1tA1 ILE 140 H -0.02 0.70 0.28 -0.55 8.25 8.66 1x1tA1 ILE 140 HA -0.03 0.07 0.86 -0.75 4.18 4.33 1x1tA1 ILE 140 HB -0.01 0.07 0.33 -0.04 1.89 2.24 1x1tA1 ILE 140 HG12 -0.01 0.07 -0.16 -0.04 1.49 1.35 1x1tA1 ILE 140 HG13 0.00 -0.10 -0.07 -0.04 1.21 1.00 1x1tA1 ILE 140 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1x1tA1 ILE 140 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.60 1x1tA1 ALA 141 H -0.06 0.51 0.13 -0.55 8.40 8.44 1x1tA1 ALA 141 HA -0.11 0.14 0.68 -0.75 4.34 4.30 1x1tA1 ALA 141 HB3 -0.11 0.00 0.06 -0.04 1.41 1.32 1x1tA1 SER 142 H -0.15 0.29 0.18 -0.55 8.46 8.23 1x1tA1 SER 142 HA -0.17 0.20 0.42 -0.75 4.49 4.18 1x1tA1 SER 142 HB2 -0.01 0.34 0.06 -0.04 3.95 4.29 1x1tA1 SER 142 HB3 -0.10 -0.04 -0.30 -0.04 3.93 3.45 1x1tA1 ALA 143 H -0.60 0.60 0.10 -0.55 8.40 7.95 1x1tA1 ALA 143 HA -0.48 0.08 0.42 -0.75 4.34 3.61 1x1tA1 ALA 143 HB3 -1.57 0.01 -0.01 -0.04 1.41 -0.20 1x1tA1 HIS 144 H -0.40 0.07 -0.33 -0.55 8.41 7.21 1x1tA1 HIS 144 HA -0.07 0.39 0.49 -0.75 4.63 4.68 1x1tA1 HIS 144 HB2 0.09 -0.01 -0.04 -0.04 3.26 3.26 1x1tA1 HIS 144 HB3 0.13 -0.01 0.08 -0.04 3.20 3.36 1x1tA1 HIS 144 HD2 0.09 0.15 -0.32 -0.04 6.97 6.85 1x1tA1 HIS 144 HE1 0.08 0.01 -0.08 -0.04 7.75 7.70 1x1tA1 GLY 145 H -0.20 0.43 -0.84 -0.55 8.43 7.27 1x1tA1 GLY 145 HA2 -0.18 0.09 0.36 -0.51 4.01 3.77 1x1tA1 GLY 145 HA3 -0.22 0.04 0.10 -0.51 4.01 3.42 1x1tA1 LEU 146 H -0.23 0.26 -0.11 -0.55 8.37 7.74 1x1tA1 LEU 146 HA -0.34 0.19 0.89 -0.75 4.35 4.34 1x1tA1 LEU 146 HB2 -0.17 0.04 0.11 -0.04 1.64 1.58 1x1tA1 LEU 146 HB3 -0.10 -0.00 0.04 -0.04 1.64 1.53 1x1tA1 LEU 146 HG -0.20 -0.07 -0.28 -0.04 1.64 1.05 1x1tA1 LEU 146 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 1x1tA1 LEU 146 HD23 -0.13 0.04 -0.02 -0.04 0.89 0.73 1x1tA1 VAL 147 H -0.01 0.34 0.26 -0.55 8.24 8.28 1x1tA1 VAL 147 HA 0.17 0.19 0.72 -0.75 4.13 4.45 1x1tA1 VAL 147 HB 0.18 -0.03 0.14 -0.04 2.12 2.37 1x1tA1 VAL 147 HG13 0.07 0.00 -0.15 -0.04 0.97 0.85 1x1tA1 VAL 147 HG23 0.12 0.03 -0.20 -0.04 0.95 0.85 1x1tA1 ALA 148 H 0.18 0.18 0.13 -0.55 8.40 8.34 1x1tA1 ALA 148 HA 0.24 0.23 0.99 -0.75 4.34 5.05 1x1tA1 ALA 148 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 1x1tA1 SER 149 H 0.02 0.28 0.17 -0.55 8.46 8.38 1x1tA1 SER 149 HA 0.18 0.17 0.65 -0.75 4.49 4.73 1x1tA1 SER 149 HB2 -0.05 -0.07 -0.01 -0.04 3.95 3.78 1x1tA1 SER 149 HB3 0.18 0.09 -0.00 -0.04 3.93 4.15 1x1tA1 ALA 150 H 0.09 0.19 0.11 -0.55 8.40 8.24 1x1tA1 ALA 150 HA 0.06 0.02 0.49 -0.75 4.34 4.15 1x1tA1 ALA 150 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 1x1tA1 ASN 151 H 0.07 0.09 0.20 -0.55 8.53 8.35 1x1tA1 ASN 151 HA 0.13 0.10 0.34 -0.75 4.76 4.57 1x1tA1 ASN 151 HB2 0.07 0.24 0.07 -0.04 2.88 3.22 1x1tA1 ASN 151 HB3 0.07 -0.14 0.05 -0.04 2.79 2.73 1x1tA1 ASN 151 HD21 0.05 0.03 -0.13 -0.04 7.03 6.93 1x1tA1 ASN 151 HD22 0.06 0.10 -0.17 -0.04 7.74 7.68 1x1tA1 LYS 152 H 0.06 0.26 -0.30 -0.55 8.42 7.89 1x1tA1 LYS 152 HA 0.19 0.28 0.95 -0.75 4.32 4.99 1x1tA1 LYS 152 HB2 -0.11 0.11 0.04 -0.04 1.87 1.88 1x1tA1 LYS 152 HB3 -0.02 -0.11 0.20 -0.04 1.79 1.82 1x1tA1 LYS 152 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1x1tA1 LYS 152 HG3 0.04 0.11 -0.35 -0.04 1.46 1.21 1x1tA1 LYS 152 HD2 -0.13 0.02 -0.08 -0.04 1.69 1.46 1x1tA1 LYS 152 HD3 -0.22 -0.04 -0.04 -0.04 1.68 1.34 1x1tA1 LYS 152 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 1x1tA1 LYS 152 HE3 0.17 0.05 -0.08 -0.04 2.99 3.09 1x1tA1 SER 153 H 0.10 0.18 -0.09 -0.55 8.46 8.10 1x1tA1 SER 153 HA 0.03 0.11 0.35 -0.75 4.49 4.22 1x1tA1 SER 153 HB2 0.09 0.09 0.03 -0.04 3.95 4.12 1x1tA1 SER 153 HB3 0.03 -0.04 0.13 -0.04 3.93 4.02 1x1tA1 ALA 154 H -0.39 0.14 -0.09 -0.55 8.40 7.52 1x1tA1 ALA 154 HA -0.71 0.11 0.42 -0.75 4.34 3.41 1x1tA1 ALA 154 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 1x1tA1 TYR 155 H 0.14 0.08 -0.19 -0.55 8.29 7.76 1x1tA1 TYR 155 HA -0.07 0.09 0.43 -0.75 4.56 4.25 1x1tA1 TYR 155 HB2 0.05 -0.08 0.16 -0.04 3.06 3.15 1x1tA1 TYR 155 HB3 -0.02 0.07 0.15 -0.04 2.98 3.14 1x1tA1 TYR 155 HD2 -0.00 0.08 -0.02 -0.04 7.15 7.17 1x1tA1 TYR 155 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.76 1x1tA1 VAL 156 H 0.07 0.59 -0.01 -0.55 8.24 8.35 1x1tA1 VAL 156 HA 0.09 0.19 0.48 -0.75 4.13 4.14 1x1tA1 VAL 156 HB -0.01 -0.02 0.11 -0.04 2.12 2.17 1x1tA1 VAL 156 HG13 -0.03 0.05 -0.12 -0.04 0.97 0.83 1x1tA1 VAL 156 HG23 -0.07 -0.03 0.13 -0.04 0.95 0.94 1x1tA1 ALA 157 H -0.07 0.53 -0.13 -0.55 8.40 8.18 1x1tA1 ALA 157 HA -0.07 0.04 0.42 -0.75 4.34 3.97 1x1tA1 ALA 157 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.40 1x1tA1 ALA 158 H -0.23 0.59 -0.13 -0.55 8.40 8.08 1x1tA1 ALA 158 HA -0.18 -0.02 0.38 -0.75 4.34 3.77 1x1tA1 ALA 158 HB3 -0.26 -0.00 -0.01 -0.04 1.41 1.09 1x1tA1 LYS 159 H -0.21 0.65 -0.11 -0.55 8.42 8.20 1x1tA1 LYS 159 HA -0.17 0.07 0.44 -0.75 4.32 3.90 1x1tA1 LYS 159 HB2 -0.12 0.24 -0.12 -0.04 1.87 1.83 1x1tA1 LYS 159 HB3 -0.17 -0.17 -0.22 -0.04 1.79 1.19 1x1tA1 LYS 159 HG2 -0.78 0.15 0.02 -0.04 1.46 0.81 1x1tA1 LYS 159 HG3 -0.63 -0.14 -0.21 -0.04 1.46 0.44 1x1tA1 LYS 159 HD2 -0.23 -0.20 -0.12 -0.04 1.69 1.11 1x1tA1 LYS 159 HD3 -0.28 0.04 -0.03 -0.04 1.68 1.37 1x1tA1 LYS 159 HE2 -0.61 -0.11 0.00 -0.04 2.99 2.23 1x1tA1 LYS 159 HE3 -0.34 -0.06 -0.08 -0.04 2.99 2.47 1x1tA1 HIS 160 H 0.13 0.63 -0.11 -0.55 8.41 8.52 1x1tA1 HIS 160 HA -0.05 0.22 0.61 -0.75 4.63 4.66 1x1tA1 HIS 160 HB2 -0.04 0.10 0.20 -0.04 3.26 3.49 1x1tA1 HIS 160 HB3 -0.02 -0.09 -0.01 -0.04 3.20 3.03 1x1tA1 HIS 160 HD2 -0.01 -0.06 -0.06 -0.04 6.97 6.80 1x1tA1 HIS 160 HE1 0.03 0.08 -0.55 -0.04 7.75 7.26 1x1tA1 GLY 161 H 0.01 0.53 -0.21 -0.55 8.43 8.21 1x1tA1 GLY 161 HA2 0.02 -0.03 0.40 -0.51 4.01 3.90 1x1tA1 GLY 161 HA3 -0.03 0.04 0.32 -0.51 4.01 3.84 1x1tA1 VAL 162 H -0.06 0.48 -0.18 -0.55 8.24 7.94 1x1tA1 VAL 162 HA 0.02 -0.02 0.43 -0.75 4.13 3.81 1x1tA1 VAL 162 HB -0.08 0.11 0.17 -0.04 2.12 2.29 1x1tA1 VAL 162 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1x1tA1 VAL 162 HG23 -0.10 0.05 0.12 -0.04 0.95 0.98 1x1tA1 VAL 163 H -0.05 0.50 -0.17 -0.55 8.24 7.97 1x1tA1 VAL 163 HA -0.03 -0.03 0.38 -0.75 4.13 3.69 1x1tA1 VAL 163 HB -0.10 0.22 0.25 -0.04 2.12 2.45 1x1tA1 VAL 163 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.73 1x1tA1 VAL 163 HG23 -0.14 0.03 0.03 -0.04 0.95 0.83 1x1tA1 GLY 164 H 0.01 0.56 -0.10 -0.55 8.43 8.36 1x1tA1 GLY 164 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1x1tA1 GLY 164 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1x1tA1 PHE 165 H 0.16 0.68 -0.09 -0.55 8.34 8.54 1x1tA1 PHE 165 HA -0.03 -0.03 0.39 -0.75 4.62 4.20 1x1tA1 PHE 165 HB2 -0.04 0.03 0.09 -0.04 3.15 3.20 1x1tA1 PHE 165 HB3 -0.03 0.11 0.10 -0.04 3.06 3.21 1x1tA1 PHE 165 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 1x1tA1 PHE 165 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 1x1tA1 PHE 165 HZ 0.20 0.04 0.01 -0.04 7.32 7.52 1x1tA1 THR 166 H 0.08 0.60 -0.30 -0.55 8.28 8.11 1x1tA1 THR 166 HA -0.03 -0.02 0.33 -0.75 4.39 3.91 1x1tA1 THR 166 HB -0.01 0.20 0.06 -0.04 4.32 4.52 1x1tA1 THR 166 HG23 -0.03 -0.05 -0.38 -0.04 1.22 0.72 1x1tA1 LYS 167 H -0.05 0.46 -0.19 -0.55 8.42 8.09 1x1tA1 LYS 167 HA -0.06 0.01 0.49 -0.75 4.32 4.00 1x1tA1 LYS 167 HB2 -0.05 0.13 0.19 -0.04 1.87 2.10 1x1tA1 LYS 167 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 1x1tA1 LYS 167 HG2 -0.04 0.18 0.10 -0.04 1.46 1.66 1x1tA1 LYS 167 HG3 -0.04 0.21 0.09 -0.04 1.46 1.68 1x1tA1 LYS 167 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.62 1x1tA1 LYS 167 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1x1tA1 LYS 167 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1x1tA1 LYS 167 HE3 -0.04 0.01 -0.16 -0.04 2.99 2.76 1x1tA1 VAL 168 H -0.14 0.47 -0.13 -0.55 8.24 7.89 1x1tA1 VAL 168 HA -0.11 0.01 0.45 -0.75 4.13 3.72 1x1tA1 VAL 168 HB -0.34 0.11 0.14 -0.04 2.12 1.98 1x1tA1 VAL 168 HG13 -0.14 -0.02 -0.10 -0.04 0.97 0.67 1x1tA1 VAL 168 HG23 -0.08 0.04 0.03 -0.04 0.95 0.90 1x1tA1 THR 169 H -0.36 0.60 -0.13 -0.55 8.28 7.84 1x1tA1 THR 169 HA -0.23 -0.01 0.32 -0.75 4.39 3.71 1x1tA1 THR 169 HB -0.16 0.13 0.12 -0.04 4.32 4.36 1x1tA1 THR 169 HG23 -0.09 -0.02 -0.12 -0.04 1.22 0.95 1x1tA1 ALA 170 H -0.12 0.52 -0.22 -0.55 8.40 8.03 1x1tA1 ALA 170 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1x1tA1 ALA 170 HB3 -0.07 0.04 0.13 -0.04 1.41 1.48 1x1tA1 LEU 171 H -0.09 0.49 -0.09 -0.55 8.37 8.14 1x1tA1 LEU 171 HA -0.05 0.02 0.48 -0.75 4.35 4.04 1x1tA1 LEU 171 HB2 -0.07 0.06 0.17 -0.04 1.64 1.76 1x1tA1 LEU 171 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1x1tA1 LEU 171 HG -0.06 0.26 0.13 -0.04 1.64 1.93 1x1tA1 LEU 171 HD13 -0.04 -0.04 -0.01 -0.04 0.93 0.80 1x1tA1 LEU 171 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1x1tA1 GLU 172 H -0.09 0.54 -0.19 -0.55 8.60 8.32 1x1tA1 GLU 172 HA -0.05 0.04 0.50 -0.75 4.29 4.03 1x1tA1 GLU 172 HB2 -0.09 0.10 0.08 -0.04 2.09 2.14 1x1tA1 GLU 172 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 1x1tA1 GLU 172 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1x1tA1 GLU 172 HG3 -0.08 0.07 0.01 -0.04 2.34 2.30 1x1tA1 THR 173 H -0.07 0.30 -0.40 -0.55 8.28 7.56 1x1tA1 THR 173 HA -0.05 0.18 0.85 -0.75 4.39 4.62 1x1tA1 THR 173 HB -0.07 -0.09 0.02 -0.04 4.32 4.14 1x1tA1 THR 173 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1x1tA1 ALA 174 H -0.05 0.21 -0.20 -0.55 8.40 7.82 1x1tA1 ALA 174 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 1x1tA1 ALA 174 HB3 -0.04 0.01 0.12 -0.04 1.41 1.47 1x1tA1 GLY 175 H -0.04 0.16 0.25 -0.55 8.43 8.25 1x1tA1 GLY 175 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.86 1x1tA1 GLY 175 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 1x1tA1 GLN 176 H -0.04 0.62 -0.15 -0.55 8.47 8.35 1x1tA1 GLN 176 HA -0.02 0.16 0.74 -0.75 4.36 4.48 1x1tA1 GLN 176 HB2 -0.04 0.10 0.08 -0.04 2.15 2.25 1x1tA1 GLN 176 HB3 -0.03 -0.00 0.17 -0.04 2.02 2.12 1x1tA1 GLN 176 HG2 -0.02 -0.04 -0.07 -0.04 2.40 2.23 1x1tA1 GLN 176 HG3 -0.03 0.11 -0.25 -0.04 2.39 2.18 1x1tA1 GLN 176 HE21 -0.03 -0.03 0.06 -0.04 6.97 6.93 1x1tA1 GLN 176 HE22 -0.03 0.06 -0.06 -0.04 7.69 7.62 1x1tA1 GLY 177 H -0.04 0.01 -0.34 -0.55 8.43 7.51 1x1tA1 GLY 177 HA2 -0.04 -0.04 0.28 -0.51 4.01 3.70 1x1tA1 GLY 177 HA3 -0.02 0.40 0.52 -0.51 4.01 4.39 1x1tA1 ILE 178 H -0.10 0.05 -0.20 -0.55 8.25 7.45 1x1tA1 ILE 178 HA -0.27 0.37 1.00 -0.75 4.18 4.52 1x1tA1 ILE 178 HB -0.09 -0.01 -0.09 -0.04 1.89 1.66 1x1tA1 ILE 178 HG12 -0.12 0.00 -0.46 -0.04 1.49 0.87 1x1tA1 ILE 178 HG13 -0.09 0.11 -0.73 -0.04 1.21 0.46 1x1tA1 ILE 178 HG23 -0.11 -0.05 -0.29 -0.04 0.93 0.44 1x1tA1 ILE 178 HD13 -0.04 -0.02 -0.38 -0.04 0.88 0.39 1x1tA1 THR 179 H -0.20 0.53 0.25 -0.55 8.28 8.31 1x1tA1 THR 179 HA -0.10 0.13 0.92 -0.75 4.39 4.58 1x1tA1 THR 179 HB -0.09 0.05 0.20 -0.04 4.32 4.44 1x1tA1 THR 179 HG23 -0.12 0.03 -0.18 -0.04 1.22 0.91 1x1tA1 ALA 180 H -0.07 0.13 0.23 -0.55 8.40 8.13 1x1tA1 ALA 180 HA -0.05 0.36 0.98 -0.75 4.34 4.87 1x1tA1 ALA 180 HB3 -0.06 -0.00 -0.00 -0.04 1.41 1.30 1x1tA1 ASN 181 H -0.03 0.65 0.39 -0.55 8.53 8.99 1x1tA1 ASN 181 HA -0.03 0.14 0.90 -0.75 4.76 5.02 1x1tA1 ASN 181 HB2 -0.03 0.02 -0.04 -0.04 2.88 2.79 1x1tA1 ASN 181 HB3 -0.02 -0.01 -0.06 -0.04 2.79 2.67 1x1tA1 ASN 181 HD21 -0.07 0.68 -0.16 -0.04 7.03 7.44 1x1tA1 ASN 181 HD22 -0.06 0.01 -0.17 -0.04 7.74 7.48 1x1tA1 ALA 182 H -0.03 0.67 0.33 -0.55 8.40 8.82 1x1tA1 ALA 182 HA -0.02 0.31 1.20 -0.75 4.34 5.08 1x1tA1 ALA 182 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 1x1tA1 ILE 183 H -0.02 0.51 0.24 -0.55 8.25 8.43 1x1tA1 ILE 183 HA -0.02 0.13 0.71 -0.75 4.18 4.24 1x1tA1 ILE 183 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1x1tA1 ILE 183 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1x1tA1 ILE 183 HG13 -0.00 0.02 -0.12 -0.04 1.21 1.06 1x1tA1 ILE 183 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1x1tA1 ILE 183 HD13 0.02 0.00 -0.17 -0.04 0.88 0.70 1x1tA1 CYS 184 H -0.06 0.68 0.12 -0.55 8.50 8.69 1x1tA1 CYS 184 HA -0.12 0.14 0.70 -0.75 4.58 4.55 1x1tA1 CYS 184 HB2 -0.13 -0.08 -0.06 -0.04 2.97 2.66 1x1tA1 CYS 184 HB3 -0.20 0.02 -0.43 -0.04 2.97 2.31 1x1tA1 PRO 185 HA -0.07 0.22 0.59 -0.51 4.44 4.67 1x1tA1 PRO 185 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.28 1x1tA1 PRO 185 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1x1tA1 PRO 185 HG2 -0.01 0.06 -0.07 -0.04 2.03 1.98 1x1tA1 PRO 185 HG3 -0.02 -0.00 -0.14 -0.04 2.03 1.83 1x1tA1 PRO 185 HD2 -0.08 0.18 -0.09 -0.04 3.68 3.64 1x1tA1 PRO 185 HD3 -0.06 0.38 -0.44 -0.04 3.65 3.49 1x1tA1 GLY 186 H -0.03 0.44 0.30 -0.55 8.43 8.60 1x1tA1 GLY 186 HA2 -0.57 0.08 0.74 -0.51 4.01 3.76 1x1tA1 GLY 186 HA3 0.08 -0.00 0.46 -0.51 4.01 4.04 1x1tA1 TRP 187 H 0.34 0.12 0.09 -0.55 7.97 7.97 1x1tA1 TRP 187 HA 0.25 0.08 0.34 -0.75 4.62 4.53 1x1tA1 TRP 187 HB2 0.07 -0.02 0.05 -0.04 3.23 3.29 1x1tA1 TRP 187 HB3 0.36 0.03 -0.15 -0.04 3.23 3.43 1x1tA1 TRP 187 HD1 -0.08 -0.01 -0.01 -0.04 7.22 7.08 1x1tA1 TRP 187 HE1 -0.25 0.07 -0.03 -0.04 10.20 9.96 1x1tA1 TRP 187 HE3 0.22 0.00 -0.04 -0.04 7.59 7.74 1x1tA1 TRP 187 HZ2 0.13 0.03 -0.06 -0.04 7.44 7.50 1x1tA1 TRP 187 HZ3 0.13 0.01 -0.05 -0.04 7.13 7.18 1x1tA1 TRP 187 HH2 0.17 -0.01 -0.05 -0.04 7.19 7.26 1x1tA1 VAL 188 H 0.51 0.26 0.21 -0.55 8.24 8.67 1x1tA1 VAL 188 HA 0.32 0.33 0.88 -0.75 4.13 4.90 1x1tA1 VAL 188 HB 0.17 -0.04 0.06 -0.04 2.12 2.27 1x1tA1 VAL 188 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 1x1tA1 VAL 188 HG23 0.14 0.06 -0.24 -0.04 0.95 0.86 1x1tA1 ARG 189 H -0.05 0.25 0.08 -0.55 8.46 8.18 1x1tA1 ARG 189 HA -0.27 0.11 0.46 -0.75 4.34 3.89 1x1tA1 ARG 189 HB2 -1.04 -0.01 0.12 -0.04 1.90 0.93 1x1tA1 ARG 189 HB3 -0.27 -0.00 0.22 -0.04 1.80 1.70 1x1tA1 ARG 189 HG2 -0.33 0.02 0.06 -0.04 1.67 1.37 1x1tA1 ARG 189 HG3 -0.22 -0.01 0.04 -0.04 1.67 1.43 1x1tA1 ARG 189 HD2 -0.38 0.04 0.01 -0.04 3.22 2.84 1x1tA1 ARG 189 HD3 -0.96 -0.02 0.02 -0.04 3.22 2.22 1x1tA1 THR 190 H 0.04 0.60 0.15 -0.55 8.28 8.53 1x1tA1 THR 190 HA -0.00 0.23 0.73 -0.75 4.39 4.59 1x1tA1 THR 190 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1x1tA1 THR 190 HG23 0.05 -0.03 -0.18 -0.04 1.22 1.03 1x1tA1 LEU 215 HA -0.15 0.01 0.22 -0.75 4.35 3.67 1x1tA1 LEU 215 HB2 -0.20 0.04 0.12 -0.04 1.64 1.57 1x1tA1 LEU 215 HB3 -0.23 -0.06 0.16 -0.04 1.64 1.48 1x1tA1 LEU 215 HG -1.00 -0.03 -0.35 -0.04 1.64 0.22 1x1tA1 LEU 215 HD13 -0.50 0.00 0.04 -0.04 0.93 0.42 1x1tA1 LEU 215 HD23 -0.41 0.01 0.70 -0.04 0.89 1.15 1x1tA1 LEU 216 H -0.22 0.21 0.10 -0.55 8.37 7.92 1x1tA1 LEU 216 HA -0.11 0.02 0.48 -0.75 4.35 3.99 1x1tA1 LEU 216 HB2 -0.21 0.06 0.08 -0.04 1.64 1.54 1x1tA1 LEU 216 HB3 -0.18 0.04 -0.03 -0.04 1.64 1.43 1x1tA1 LEU 216 HG -0.71 -0.02 -0.03 -0.04 1.64 0.84 1x1tA1 LEU 216 HD13 -0.69 -0.01 -0.30 -0.04 0.93 -0.11 1x1tA1 LEU 216 HD23 -0.64 -0.01 -0.16 -0.04 0.89 0.05 1x1tA1 SER 217 H -0.10 0.15 -0.08 -0.55 8.46 7.88 1x1tA1 SER 217 HA -0.07 0.14 0.24 -0.75 4.49 4.04 1x1tA1 SER 217 HB2 -0.06 0.00 0.07 -0.04 3.95 3.93 1x1tA1 SER 217 HB3 -0.06 -0.01 -0.00 -0.04 3.93 3.82 1x1tA1 GLU 218 H -0.07 0.12 -0.45 -0.55 8.60 7.65 1x1tA1 GLU 218 HA -0.08 0.10 0.40 -0.75 4.29 3.96 1x1tA1 GLU 218 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 1x1tA1 GLU 218 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 1x1tA1 GLU 218 HG2 -0.07 0.03 -0.17 -0.04 2.34 2.09 1x1tA1 GLU 218 HG3 -0.04 0.00 0.04 -0.04 2.34 2.31 1x1tA1 LYS 219 H -0.15 0.15 -0.19 -0.55 8.42 7.67 1x1tA1 LYS 219 HA -0.60 0.30 1.11 -0.75 4.32 4.39 1x1tA1 LYS 219 HB2 -0.77 -0.03 0.04 -0.04 1.87 1.07 1x1tA1 LYS 219 HB3 -3.15 -0.07 0.03 -0.04 1.79 -1.44 1x1tA1 LYS 219 HG2 -0.18 -0.05 -0.24 -0.04 1.46 0.94 1x1tA1 LYS 219 HG3 -0.44 -0.06 -0.07 -0.04 1.46 0.86 1x1tA1 LYS 219 HD2 -0.70 -0.03 -0.02 -0.04 1.69 0.90 1x1tA1 LYS 219 HD3 -0.38 0.23 -0.13 -0.04 1.68 1.36 1x1tA1 LYS 219 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1x1tA1 LYS 219 HE3 0.20 -0.07 -0.04 -0.04 2.99 3.03 1x1tA1 GLN 220 H -0.14 0.73 0.16 -0.55 8.47 8.67 1x1tA1 GLN 220 HA -0.03 0.20 0.89 -0.75 4.36 4.66 1x1tA1 GLN 220 HB2 0.18 -0.11 0.06 -0.04 2.15 2.24 1x1tA1 GLN 220 HB3 0.02 -0.06 0.21 -0.04 2.02 2.14 1x1tA1 GLN 220 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.37 1x1tA1 GLN 220 HG3 0.13 0.21 0.02 -0.04 2.39 2.71 1x1tA1 GLN 220 HE21 0.26 0.09 0.09 -0.04 6.97 7.37 1x1tA1 GLN 220 HE22 0.10 0.54 0.08 -0.04 7.69 8.37 1x1tA1 PRO 221 HA -0.04 0.08 0.31 -0.51 4.44 4.28 1x1tA1 PRO 221 HB2 0.01 0.09 0.15 -0.04 2.28 2.49 1x1tA1 PRO 221 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1x1tA1 PRO 221 HG2 0.01 0.07 -0.05 -0.04 2.03 2.02 1x1tA1 PRO 221 HG3 -0.04 0.07 -0.04 -0.04 2.03 1.98 1x1tA1 PRO 221 HD2 0.03 -0.03 -0.13 -0.04 3.68 3.51 1x1tA1 PRO 221 HD3 -0.08 0.41 -0.09 -0.04 3.65 3.84 1x1tA1 SER 222 H 0.01 0.33 -0.10 -0.55 8.46 8.16 1x1tA1 SER 222 HA 0.00 0.09 0.41 -0.75 4.49 4.25 1x1tA1 SER 222 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1x1tA1 SER 222 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1x1tA1 LEU 223 H -0.03 0.54 -0.29 -0.55 8.37 8.04 1x1tA1 LEU 223 HA -0.09 -0.05 0.19 -0.75 4.35 3.65 1x1tA1 LEU 223 HB2 -0.03 0.22 0.06 -0.04 1.64 1.86 1x1tA1 LEU 223 HB3 -0.05 -0.11 0.18 -0.04 1.64 1.62 1x1tA1 LEU 223 HG -0.03 0.28 -0.27 -0.04 1.64 1.57 1x1tA1 LEU 223 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1x1tA1 LEU 223 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1x1tA1 GLN 224 H -0.04 0.10 -0.32 -0.55 8.47 7.66 1x1tA1 GLN 224 HA 0.00 0.13 0.78 -0.75 4.36 4.52 1x1tA1 GLN 224 HB2 0.03 -0.10 -0.09 -0.04 2.15 1.96 1x1tA1 GLN 224 HB3 0.06 0.03 -0.04 -0.04 2.02 2.04 1x1tA1 GLN 224 HG2 0.03 0.01 -0.06 -0.04 2.40 2.33 1x1tA1 GLN 224 HG3 0.01 0.29 -0.43 -0.04 2.39 2.22 1x1tA1 GLN 224 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1x1tA1 GLN 224 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 1x1tA1 PHE 225 H 0.24 0.12 0.07 -0.55 8.34 8.23 1x1tA1 PHE 225 HA 0.15 0.10 0.50 -0.75 4.62 4.62 1x1tA1 PHE 225 HB2 0.06 -0.01 0.05 -0.04 3.15 3.21 1x1tA1 PHE 225 HB3 0.10 0.06 0.02 -0.04 3.06 3.20 1x1tA1 PHE 225 HD2 0.11 0.01 -0.23 -0.04 7.28 7.13 1x1tA1 PHE 225 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.19 1x1tA1 PHE 225 HZ -0.14 0.02 0.05 -0.04 7.32 7.21 1x1tA1 VAL 226 H 0.32 0.68 0.33 -0.55 8.24 9.01 1x1tA1 VAL 226 HA 0.12 0.07 0.60 -0.75 4.13 4.17 1x1tA1 VAL 226 HB 0.17 0.10 -0.05 -0.04 2.12 2.29 1x1tA1 VAL 226 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 1x1tA1 VAL 226 HG23 0.11 0.04 -0.09 -0.04 0.95 0.97 1x1tA1 THR 227 H 0.08 0.12 0.15 -0.55 8.28 8.08 1x1tA1 THR 227 HA 0.08 0.30 1.01 -0.75 4.39 5.02 1x1tA1 THR 227 HB 0.04 0.04 0.12 -0.04 4.32 4.48 1x1tA1 THR 227 HG23 0.07 0.06 -0.11 -0.04 1.22 1.20 1x1tA1 PRO 228 HA 0.04 0.09 0.42 -0.51 4.44 4.48 1x1tA1 PRO 228 HB2 0.03 0.08 -0.00 -0.04 2.28 2.34 1x1tA1 PRO 228 HB3 0.03 0.09 -0.00 -0.04 2.02 2.10 1x1tA1 PRO 228 HG2 0.02 0.09 -0.06 -0.04 2.03 2.04 1x1tA1 PRO 228 HG3 0.04 -0.02 -0.14 -0.04 2.03 1.88 1x1tA1 PRO 228 HD2 0.03 0.15 0.18 -0.04 3.68 3.99 1x1tA1 PRO 228 HD3 0.04 0.18 0.16 -0.04 3.65 4.00 1x1tA1 GLU 229 H 0.03 0.12 -0.23 -0.55 8.60 7.98 1x1tA1 GLU 229 HA 0.03 0.19 0.40 -0.75 4.29 4.15 1x1tA1 GLU 229 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 1x1tA1 GLU 229 HB3 0.03 0.11 -0.04 -0.04 1.99 2.04 1x1tA1 GLU 229 HG2 0.03 0.08 -0.01 -0.04 2.34 2.39 1x1tA1 GLU 229 HG3 0.03 0.09 -0.01 -0.04 2.34 2.40 1x1tA1 GLN 230 H 0.04 0.04 -0.25 -0.55 8.47 7.75 1x1tA1 GLN 230 HA 0.03 0.14 0.41 -0.75 4.36 4.19 1x1tA1 GLN 230 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 1x1tA1 GLN 230 HB3 0.03 0.05 -0.01 -0.04 2.02 2.06 1x1tA1 GLN 230 HG2 0.03 0.10 0.02 -0.04 2.40 2.50 1x1tA1 GLN 230 HG3 0.04 -0.07 0.03 -0.04 2.39 2.35 1x1tA1 GLN 230 HE21 0.06 0.09 0.01 -0.04 6.97 7.09 1x1tA1 GLN 230 HE22 0.04 0.04 -0.00 -0.04 7.69 7.73 1x1tA1 LEU 231 H 0.04 0.39 -0.21 -0.55 8.37 8.05 1x1tA1 LEU 231 HA 0.03 0.05 0.39 -0.75 4.35 4.06 1x1tA1 LEU 231 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 1x1tA1 LEU 231 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 1x1tA1 LEU 231 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 1x1tA1 LEU 231 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 1x1tA1 LEU 231 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1x1tA1 GLY 232 H 0.03 0.41 -0.38 -0.55 8.43 7.94 1x1tA1 GLY 232 HA2 0.02 0.00 0.40 -0.51 4.01 3.93 1x1tA1 GLY 232 HA3 0.02 0.16 0.21 -0.51 4.01 3.89 1x1tA1 GLY 233 H 0.03 0.45 -0.23 -0.55 8.43 8.13 1x1tA1 GLY 233 HA2 0.04 0.08 0.38 -0.51 4.01 4.01 1x1tA1 GLY 233 HA3 0.03 0.04 0.27 -0.51 4.01 3.85 1x1tA1 THR 234 H 0.04 0.35 -0.35 -0.55 8.28 7.77 1x1tA1 THR 234 HA 0.11 0.05 0.42 -0.75 4.39 4.21 1x1tA1 THR 234 HB 0.04 0.10 0.09 -0.04 4.32 4.50 1x1tA1 THR 234 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 1x1tA1 ALA 235 H 0.05 0.49 -0.21 -0.55 8.40 8.18 1x1tA1 ALA 235 HA 0.03 0.01 0.34 -0.75 4.34 3.97 1x1tA1 ALA 235 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1x1tA1 VAL 236 H 0.05 0.50 -0.25 -0.55 8.24 7.98 1x1tA1 VAL 236 HA 0.03 0.05 0.28 -0.75 4.13 3.73 1x1tA1 VAL 236 HB 0.06 0.05 0.10 -0.04 2.12 2.28 1x1tA1 VAL 236 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 1x1tA1 VAL 236 HG23 0.01 0.05 -0.16 -0.04 0.95 0.82 1x1tA1 PHE 237 H 0.19 0.42 -0.33 -0.55 8.34 8.07 1x1tA1 PHE 237 HA 0.01 0.01 0.37 -0.75 4.62 4.26 1x1tA1 PHE 237 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 1x1tA1 PHE 237 HB3 0.00 0.10 0.13 -0.04 3.06 3.25 1x1tA1 PHE 237 HD2 0.00 0.00 -0.07 -0.04 7.28 7.17 1x1tA1 PHE 237 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.20 1x1tA1 PHE 237 HZ 0.00 0.02 -0.14 -0.04 7.32 7.16 1x1tA1 LEU 238 H 0.04 0.47 -0.17 -0.55 8.37 8.16 1x1tA1 LEU 238 HA -0.39 0.01 0.36 -0.75 4.35 3.58 1x1tA1 LEU 238 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 1x1tA1 LEU 238 HB3 -0.07 -0.00 -0.05 -0.04 1.64 1.48 1x1tA1 LEU 238 HG 0.11 0.08 -0.02 -0.04 1.64 1.77 1x1tA1 LEU 238 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 1x1tA1 LEU 238 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1x1tA1 ALA 239 H -0.04 0.33 -0.53 -0.55 8.40 7.62 1x1tA1 ALA 239 HA -0.00 0.06 0.45 -0.75 4.34 4.09 1x1tA1 ALA 239 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 1x1tA1 SER 240 H -0.13 0.29 -0.41 -0.55 8.46 7.67 1x1tA1 SER 240 HA 0.01 0.15 0.45 -0.75 4.49 4.35 1x1tA1 SER 240 HB2 0.00 -0.12 0.15 -0.04 3.95 3.94 1x1tA1 SER 240 HB3 -0.01 0.13 0.12 -0.04 3.93 4.14 1x1tA1 ASP 241 H 0.01 0.18 0.17 -0.55 8.40 8.21 1x1tA1 ASP 241 HA 0.04 0.21 0.45 -0.75 4.63 4.57 1x1tA1 ASP 241 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1x1tA1 ASP 241 HB3 0.02 -0.01 0.09 -0.04 2.70 2.75 1x1tA1 ALA 242 H -0.02 0.10 -0.19 -0.55 8.40 7.74 1x1tA1 ALA 242 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1x1tA1 ALA 242 HB3 0.09 0.01 0.03 -0.04 1.41 1.51 1x1tA1 ALA 243 H -0.21 0.38 -0.65 -0.55 8.40 7.38 1x1tA1 ALA 243 HA -0.17 0.04 0.68 -0.75 4.34 4.13 1x1tA1 ALA 243 HB3 -0.58 0.07 0.04 -0.04 1.41 0.90 1x1tA1 ALA 244 H -0.06 0.42 -0.48 -0.55 8.40 7.73 1x1tA1 ALA 244 HA -0.07 0.15 0.31 -0.75 4.34 3.97 1x1tA1 ALA 244 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1x1tA1 GLN 245 H -0.04 0.10 -0.38 -0.55 8.47 7.60 1x1tA1 GLN 245 HA -0.04 0.23 0.83 -0.75 4.36 4.64 1x1tA1 GLN 245 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.10 1x1tA1 GLN 245 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.08 1x1tA1 GLN 245 HG2 -0.01 -0.01 -0.16 -0.04 2.40 2.17 1x1tA1 GLN 245 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 1x1tA1 GLN 245 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1x1tA1 GLN 245 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.45 1x1tA1 ILE 246 H -0.06 0.58 -0.41 -0.55 8.25 7.80 1x1tA1 ILE 246 HA -0.02 0.07 0.75 -0.75 4.18 4.23 1x1tA1 ILE 246 HB -0.08 0.20 0.18 -0.04 1.89 2.15 1x1tA1 ILE 246 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.42 1x1tA1 ILE 246 HG13 -0.01 -0.05 -0.09 -0.04 1.21 1.02 1x1tA1 ILE 246 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.69 1x1tA1 ILE 246 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.87 1x1tA1 THR 247 H -0.03 0.30 0.04 -0.55 8.28 8.05 1x1tA1 THR 247 HA -0.05 0.07 0.57 -0.75 4.39 4.22 1x1tA1 THR 247 HB -0.06 0.18 -0.26 -0.04 4.32 4.14 1x1tA1 THR 247 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 1x1tA1 GLY 248 H -0.05 0.77 0.38 -0.55 8.43 8.98 1x1tA1 GLY 248 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1x1tA1 GLY 248 HA3 -0.05 0.05 0.53 -0.51 4.01 4.04 1x1tA1 THR 249 H -0.03 0.10 -0.05 -0.55 8.28 7.75 1x1tA1 THR 249 HA -0.03 0.25 1.01 -0.75 4.39 4.86 1x1tA1 THR 249 HB -0.02 0.10 -0.23 -0.04 4.32 4.13 1x1tA1 THR 249 HG23 -0.01 -0.01 -0.32 -0.04 1.22 0.85 1x1tA1 THR 250 H -0.03 0.20 0.18 -0.55 8.28 8.09 1x1tA1 THR 250 HA -0.04 0.30 1.05 -0.75 4.39 4.95 1x1tA1 THR 250 HB -0.07 -0.05 -0.05 -0.04 4.32 4.11 1x1tA1 THR 250 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 1x1tA1 VAL 251 H -0.03 0.60 0.21 -0.55 8.24 8.47 1x1tA1 VAL 251 HA -0.00 0.19 0.85 -0.75 4.13 4.41 1x1tA1 VAL 251 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 1x1tA1 VAL 251 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 1x1tA1 VAL 251 HG23 0.05 0.03 -0.25 -0.04 0.95 0.74 1x1tA1 SER 252 H -0.03 0.23 0.01 -0.55 8.46 8.13 1x1tA1 SER 252 HA -0.07 0.17 0.66 -0.75 4.49 4.50 1x1tA1 SER 252 HB2 -0.03 0.04 0.11 -0.04 3.95 4.02 1x1tA1 SER 252 HB3 -0.06 -0.14 -0.04 -0.04 3.93 3.66 1x1tA1 VAL 253 H -0.05 0.54 -0.06 -0.55 8.24 8.12 1x1tA1 VAL 253 HA 0.00 0.15 0.70 -0.75 4.13 4.22 1x1tA1 VAL 253 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 1x1tA1 VAL 253 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 1x1tA1 VAL 253 HG23 0.00 0.07 -0.27 -0.04 0.95 0.71 1x1tA1 ASP 254 H 0.02 0.16 -0.08 -0.55 8.40 7.96 1x1tA1 ASP 254 HA 0.07 0.16 0.98 -0.75 4.63 5.08 1x1tA1 ASP 254 HB2 0.14 0.02 0.21 -0.04 2.71 3.03 1x1tA1 ASP 254 HB3 -0.13 0.18 -0.24 -0.04 2.70 2.48 1x1tA1 GLY 255 H 0.06 0.17 0.05 -0.55 8.43 8.15 1x1tA1 GLY 255 HA2 0.05 0.13 0.32 -0.51 4.01 4.00 1x1tA1 GLY 255 HA3 0.07 0.10 0.34 -0.51 4.01 4.01 1x1tA1 GLY 256 H 0.07 -0.06 -0.38 -0.55 8.43 7.52 1x1tA1 GLY 256 HA2 0.05 0.02 0.25 -0.51 4.01 3.83 1x1tA1 GLY 256 HA3 0.05 0.25 0.71 -0.51 4.01 4.51 1x1tA1 TRP 257 H 0.24 0.32 -0.13 -0.55 7.97 7.86 1x1tA1 TRP 257 HA -0.04 0.41 0.52 -0.75 4.62 4.76 1x1tA1 TRP 257 HB2 -0.10 0.11 0.22 -0.04 3.23 3.41 1x1tA1 TRP 257 HB3 -0.10 -0.20 0.14 -0.04 3.23 3.03 1x1tA1 TRP 257 HD1 -0.07 0.01 -0.38 -0.04 7.22 6.74 1x1tA1 TRP 257 HE1 -0.11 0.04 -0.12 -0.04 10.20 9.97 1x1tA1 TRP 257 HE3 -0.31 -0.04 0.05 -0.04 7.59 7.26 1x1tA1 TRP 257 HZ2 -0.36 0.01 -0.12 -0.04 7.44 6.94 1x1tA1 TRP 257 HZ3 -1.77 -0.11 -0.02 -0.04 7.13 5.19 1x1tA1 TRP 257 HH2 -1.23 -0.00 -0.07 -0.04 7.19 5.84 1x1tA1 THR 258 H 0.16 -0.02 -0.15 -0.55 8.28 7.72 1x1tA1 THR 258 HA 0.19 0.21 0.59 -0.75 4.39 4.62 1x1tA1 THR 258 HB 0.01 0.10 0.10 -0.04 4.32 4.49 1x1tA1 THR 258 HG23 -0.13 -0.01 -0.02 -0.04 1.22 1.02 1x1tA1 ALA 259 H 0.09 0.34 -0.48 -0.55 8.40 7.81 1x1tA1 ALA 259 HA 0.03 0.13 0.55 -0.75 4.34 4.30 1x1tA1 ALA 259 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1x1tA1 ARG 260 H 0.07 0.25 -0.25 -0.55 8.46 7.97 1x1tA1 ARG 260 HA 0.03 0.22 0.73 -0.75 4.34 4.57 1x1tA1 ARG 260 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 1x1tA1 ARG 260 HB3 0.01 -0.02 -0.08 -0.04 1.80 1.67 1x1tA1 ARG 260 HG2 0.02 0.14 0.10 -0.04 1.67 1.88 1x1tA1 ARG 260 HG3 0.00 0.01 0.09 -0.04 1.67 1.72 1x1tA1 ARG 260 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 1x1tA1 ARG 260 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10