============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 24 1.000 84.065 77.608 32.417 -99.200 -91.000 TYR 29 0.840 76.584 75.247 36.752 -99.200 -91.000 HIS 53 0.900 55.750 47.817 10.094 -99.200 -91.000 PHE 68 1.000 72.314 54.261 27.496 -99.200 -91.000 HIS 72 0.900 67.455 52.567 22.776 -99.200 -91.000 PHE 106 1.000 73.157 70.024 20.851 -99.200 -91.000 TRP 115 1.040 82.720 63.567 12.801 -99.200 -91.000 TRP6 115 1.020 82.630 65.317 11.215 -99.200 -91.000 PHE 124 1.000 76.966 46.629 -0.065 -99.200 -91.000 PHE 127 1.000 71.991 46.404 1.582 -99.200 -91.000 PHE 139 1.000 74.948 66.032 1.667 -99.200 -91.000 PHE 153 1.000 71.058 55.238 -1.628 -99.200 -91.000 TYR 183 0.840 71.204 53.974 -8.291 -99.200 -91.000 TYR 186 0.840 58.055 56.349 -0.973 -99.200 -91.000 PHE 188 1.000 60.650 60.028 4.118 -99.200 -91.000 PHE 191 1.000 60.483 75.666 3.151 -99.200 -91.000 PHE 210 1.000 66.009 67.634 -2.745 -99.200 -91.000 PHE 228 1.000 54.984 70.491 -2.163 -99.200 -91.000 PHE 254 1.000 56.858 63.304 7.852 -99.200 -91.000 PHE 258 1.000 55.679 58.783 3.709 -99.200 -91.000 PHE 274 1.000 50.840 55.212 11.682 -99.200 -91.000 TYR 305 0.840 46.300 64.504 11.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3in1A1 ASN 3 HA -0.00 -0.03 0.15 -0.75 4.76 4.13 3in1A1 ASN 3 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 3in1A1 ASN 3 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.77 3in1A1 ASN 3 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 3in1A1 ASN 3 HD22 0.01 0.03 0.07 -0.04 7.74 7.80 3in1A1 LEU 4 H 0.01 0.32 0.12 -0.55 8.37 8.28 3in1A1 LEU 4 HA 0.01 0.01 0.64 -0.75 4.35 4.27 3in1A1 LEU 4 HB2 0.02 -0.09 -0.00 -0.04 1.64 1.52 3in1A1 LEU 4 HB3 0.02 0.30 0.00 -0.04 1.64 1.92 3in1A1 LEU 4 HG 0.02 -0.01 -0.40 -0.04 1.64 1.20 3in1A1 LEU 4 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.66 3in1A1 LEU 4 HD23 0.03 -0.03 -0.19 -0.04 0.89 0.66 3in1A1 ASP 5 H 0.03 0.45 0.30 -0.55 8.40 8.63 3in1A1 ASP 5 HA 0.02 0.15 0.99 -0.75 4.63 5.04 3in1A1 ASP 5 HB2 0.09 0.05 0.11 -0.04 2.71 2.92 3in1A1 ASP 5 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 3in1A1 VAL 6 H 0.02 0.44 0.30 -0.55 8.24 8.45 3in1A1 VAL 6 HA -0.01 0.43 1.26 -0.75 4.13 5.06 3in1A1 VAL 6 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 3in1A1 VAL 6 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.60 3in1A1 VAL 6 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.63 3in1A1 ILE 7 H -0.03 0.70 0.35 -0.55 8.25 8.72 3in1A1 ILE 7 HA 0.01 0.19 1.02 -0.75 4.18 4.64 3in1A1 ILE 7 HB -0.10 0.05 0.12 -0.04 1.89 1.92 3in1A1 ILE 7 HG12 0.04 -0.04 -0.10 -0.04 1.49 1.35 3in1A1 ILE 7 HG13 0.00 -0.01 -0.36 -0.04 1.21 0.80 3in1A1 ILE 7 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.71 3in1A1 ILE 7 HD13 0.08 0.03 -0.20 -0.04 0.88 0.75 3in1A1 CYS 8 H 0.01 0.74 0.36 -0.55 8.50 9.07 3in1A1 CYS 8 HA 0.01 0.30 1.13 -0.75 4.58 5.27 3in1A1 CYS 8 HB2 0.01 0.01 -0.06 -0.04 2.97 2.88 3in1A1 CYS 8 HB3 0.01 -0.00 0.11 -0.04 2.97 3.05 3in1A1 ILE 9 H 0.03 0.61 0.39 -0.55 8.25 8.73 3in1A1 ILE 9 HA 0.02 0.25 1.07 -0.75 4.18 4.77 3in1A1 ILE 9 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 3in1A1 ILE 9 HG12 0.07 0.09 -0.17 -0.04 1.49 1.44 3in1A1 ILE 9 HG13 0.06 0.01 -0.30 -0.04 1.21 0.94 3in1A1 ILE 9 HG23 0.02 0.00 -0.16 -0.04 0.93 0.74 3in1A1 ILE 9 HD13 0.17 -0.00 -0.13 -0.04 0.88 0.88 3in1A1 GLY 10 H 0.00 0.41 0.23 -0.55 8.43 8.53 3in1A1 GLY 10 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 3in1A1 GLY 10 HA3 -0.01 0.04 0.47 -0.51 4.01 4.00 3in1A1 ALA 11 H -0.04 0.15 0.16 -0.55 8.40 8.13 3in1A1 ALA 11 HA -0.01 0.15 0.72 -0.75 4.34 4.45 3in1A1 ALA 11 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3in1A1 ALA 12 H 0.00 0.22 0.19 -0.55 8.40 8.27 3in1A1 ALA 12 HA 0.00 0.07 0.75 -0.75 4.34 4.41 3in1A1 ALA 12 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3in1A1 ILE 13 H 0.00 0.49 0.24 -0.55 8.25 8.44 3in1A1 ILE 13 HA 0.02 0.15 0.86 -0.75 4.18 4.46 3in1A1 ILE 13 HB 0.01 0.05 0.03 -0.04 1.89 1.94 3in1A1 ILE 13 HG12 -0.03 -0.04 -0.21 -0.04 1.49 1.16 3in1A1 ILE 13 HG13 -0.02 0.12 -0.42 -0.04 1.21 0.85 3in1A1 ILE 13 HG23 -0.01 -0.03 -0.32 -0.04 0.93 0.54 3in1A1 ILE 13 HD13 -0.02 -0.01 -0.56 -0.04 0.88 0.25 3in1A1 VAL 14 H 0.02 0.48 0.26 -0.55 8.24 8.45 3in1A1 VAL 14 HA 0.03 0.31 1.14 -0.75 4.13 4.85 3in1A1 VAL 14 HB 0.01 -0.07 0.11 -0.04 2.12 2.13 3in1A1 VAL 14 HG13 -0.10 0.04 -0.20 -0.04 0.97 0.67 3in1A1 VAL 14 HG23 0.11 -0.03 -0.15 -0.04 0.95 0.84 3in1A1 ASP 15 H -0.01 0.92 0.34 -0.55 8.40 9.11 3in1A1 ASP 15 HA 0.02 0.14 1.01 -0.75 4.63 5.04 3in1A1 ASP 15 HB2 0.01 0.10 0.03 -0.04 2.71 2.81 3in1A1 ASP 15 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.67 3in1A1 ILE 16 H 0.03 0.50 0.24 -0.55 8.25 8.46 3in1A1 ILE 16 HA -0.04 0.40 0.80 -0.75 4.18 4.58 3in1A1 ILE 16 HB -0.01 -0.12 0.10 -0.04 1.89 1.83 3in1A1 ILE 16 HG12 -0.09 0.15 -0.19 -0.04 1.49 1.32 3in1A1 ILE 16 HG13 -0.04 -0.08 -0.57 -0.04 1.21 0.48 3in1A1 ILE 16 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 3in1A1 ILE 16 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 3in1A1 PRO 17 HA -0.00 0.14 0.77 -0.51 4.44 4.83 3in1A1 PRO 17 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 3in1A1 PRO 17 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 3in1A1 PRO 17 HG2 -0.01 0.04 0.18 -0.04 2.03 2.20 3in1A1 PRO 17 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3in1A1 PRO 17 HD2 -0.02 0.37 0.31 -0.04 3.68 4.30 3in1A1 PRO 17 HD3 0.00 0.08 -0.01 -0.04 3.65 3.68 3in1A1 LEU 18 H -0.05 0.84 0.38 -0.55 8.37 8.99 3in1A1 LEU 18 HA -0.05 0.18 0.90 -0.75 4.35 4.63 3in1A1 LEU 18 HB2 -0.10 -0.07 0.19 -0.04 1.64 1.62 3in1A1 LEU 18 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.51 3in1A1 LEU 18 HG -0.04 0.09 -0.23 -0.04 1.64 1.42 3in1A1 LEU 18 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.73 3in1A1 LEU 18 HD23 -0.04 0.05 -0.07 -0.04 0.89 0.79 3in1A1 GLN 19 H -0.04 0.37 0.09 -0.55 8.47 8.34 3in1A1 GLN 19 HA -0.06 0.13 0.88 -0.75 4.36 4.55 3in1A1 GLN 19 HB2 -0.04 -0.03 -0.26 -0.04 2.15 1.77 3in1A1 GLN 19 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.96 3in1A1 GLN 19 HG2 -0.03 0.02 -0.12 -0.04 2.40 2.23 3in1A1 GLN 19 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.28 3in1A1 GLN 19 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 3in1A1 GLN 19 HE22 -0.02 0.00 -0.10 -0.04 7.69 7.53 3in1A1 PRO 20 HA -0.05 0.34 0.50 -0.51 4.44 4.71 3in1A1 PRO 20 HB2 -0.02 -0.12 -0.07 -0.04 2.28 2.04 3in1A1 PRO 20 HB3 -0.02 0.04 -0.08 -0.04 2.02 1.92 3in1A1 PRO 20 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 3in1A1 PRO 20 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 3in1A1 PRO 20 HD2 0.01 0.07 0.44 -0.04 3.68 4.16 3in1A1 PRO 20 HD3 -0.00 0.12 -0.05 -0.04 3.65 3.67 3in1A1 VAL 21 H -0.10 0.72 0.38 -0.55 8.24 8.70 3in1A1 VAL 21 HA -0.13 0.23 0.97 -0.75 4.13 4.44 3in1A1 VAL 21 HB -0.64 -0.00 0.03 -0.04 2.12 1.47 3in1A1 VAL 21 HG13 -0.32 0.01 -0.21 -0.04 0.97 0.41 3in1A1 VAL 21 HG23 -0.20 0.03 -0.18 -0.04 0.95 0.56 3in1A1 SER 22 H 0.05 0.17 0.08 -0.55 8.46 8.21 3in1A1 SER 22 HA 0.03 0.04 0.46 -0.75 4.49 4.27 3in1A1 SER 22 HB2 0.13 0.08 0.04 -0.04 3.95 4.16 3in1A1 SER 22 HB3 0.31 0.08 0.01 -0.04 3.93 4.29 3in1A1 LYS 23 H 0.01 0.15 0.13 -0.55 8.42 8.15 3in1A1 LYS 23 HA -0.03 0.12 0.38 -0.75 4.32 4.04 3in1A1 LYS 23 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 3in1A1 LYS 23 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 3in1A1 LYS 23 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 3in1A1 LYS 23 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 3in1A1 LYS 23 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3in1A1 LYS 23 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 3in1A1 LYS 23 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3in1A1 LYS 23 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.95 3in1A1 ASN 24 H 0.04 0.07 -0.37 -0.55 8.53 7.72 3in1A1 ASN 24 HA 0.06 0.19 0.70 -0.75 4.76 4.95 3in1A1 ASN 24 HB2 0.05 -0.01 0.12 -0.04 2.88 3.00 3in1A1 ASN 24 HB3 0.07 0.03 0.11 -0.04 2.79 2.95 3in1A1 ASN 24 HD21 0.02 0.05 -0.06 -0.04 7.03 7.01 3in1A1 ASN 24 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 3in1A1 ILE 25 H 0.00 0.35 -0.43 -0.55 8.25 7.62 3in1A1 ILE 25 HA 0.03 0.01 0.24 -0.75 4.18 3.71 3in1A1 ILE 25 HB -0.15 0.08 0.02 -0.04 1.89 1.79 3in1A1 ILE 25 HG12 -0.37 -0.00 -0.05 -0.04 1.49 1.02 3in1A1 ILE 25 HG13 -0.39 0.02 -0.04 -0.04 1.21 0.75 3in1A1 ILE 25 HG23 -0.54 -0.01 -0.15 -0.04 0.93 0.19 3in1A1 ILE 25 HD13 -0.58 -0.01 -0.02 -0.04 0.88 0.23 3in1A1 PHE 26 H 0.22 0.06 -0.30 -0.55 8.34 7.77 3in1A1 PHE 26 HA 0.08 0.28 0.60 -0.75 4.62 4.82 3in1A1 PHE 26 HB2 0.03 -0.04 -0.01 -0.04 3.15 3.09 3in1A1 PHE 26 HB3 0.03 0.04 0.10 -0.04 3.06 3.19 3in1A1 PHE 26 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 3in1A1 PHE 26 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 3in1A1 PHE 26 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3in1A1 ASP 27 H 0.12 0.50 -0.38 -0.55 8.40 8.10 3in1A1 ASP 27 HA 0.07 0.00 0.38 -0.75 4.63 4.33 3in1A1 ASP 27 HB2 0.07 0.32 0.16 -0.04 2.71 3.22 3in1A1 ASP 27 HB3 0.03 -0.04 -0.06 -0.04 2.70 2.58 3in1A1 VAL 28 H 0.02 0.20 -0.23 -0.55 8.24 7.67 3in1A1 VAL 28 HA -0.04 0.23 0.95 -0.75 4.13 4.51 3in1A1 VAL 28 HB -0.22 -0.14 0.15 -0.04 2.12 1.87 3in1A1 VAL 28 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.73 3in1A1 VAL 28 HG23 -0.54 0.00 -0.10 -0.04 0.95 0.28 3in1A1 ASP 29 H -0.08 0.08 0.15 -0.55 8.40 8.00 3in1A1 ASP 29 HA 0.01 0.19 0.65 -0.75 4.63 4.73 3in1A1 ASP 29 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 3in1A1 ASP 29 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.66 3in1A1 SER 30 H -0.18 0.13 0.08 -0.55 8.46 7.95 3in1A1 SER 30 HA 0.01 0.17 0.69 -0.75 4.49 4.61 3in1A1 SER 30 HB2 -0.06 -0.03 -0.06 -0.04 3.95 3.76 3in1A1 SER 30 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.83 3in1A1 TYR 31 H 0.14 0.21 0.02 -0.55 8.29 8.11 3in1A1 TYR 31 HA -0.03 0.24 0.91 -0.75 4.56 4.93 3in1A1 TYR 31 HB2 -0.05 -0.03 0.13 -0.04 3.06 3.07 3in1A1 TYR 31 HB3 -0.04 0.06 -0.04 -0.04 2.98 2.91 3in1A1 TYR 31 HD2 -0.06 0.04 -0.09 -0.04 7.15 6.99 3in1A1 TYR 31 HE2 -0.10 0.07 0.00 -0.04 6.85 6.79 3in1A1 PRO 32 HA 0.02 0.08 0.60 -0.51 4.44 4.63 3in1A1 PRO 32 HB2 0.00 0.08 0.07 -0.04 2.28 2.39 3in1A1 PRO 32 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 3in1A1 PRO 32 HG2 -0.00 0.04 0.16 -0.04 2.03 2.18 3in1A1 PRO 32 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3in1A1 PRO 32 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 3in1A1 PRO 32 HD3 -0.06 0.10 -0.14 -0.04 3.65 3.51 3in1A1 LEU 33 H 0.03 0.20 0.14 -0.55 8.37 8.20 3in1A1 LEU 33 HA 0.03 0.13 0.54 -0.75 4.35 4.29 3in1A1 LEU 33 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 3in1A1 LEU 33 HB3 0.00 -0.06 -0.00 -0.04 1.64 1.54 3in1A1 LEU 33 HG -0.00 0.16 -0.07 -0.04 1.64 1.69 3in1A1 LEU 33 HD13 0.05 0.04 -0.27 -0.04 0.93 0.71 3in1A1 LEU 33 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 3in1A1 GLU 34 H 0.01 0.18 0.18 -0.55 8.60 8.42 3in1A1 GLU 34 HA 0.01 0.07 0.41 -0.75 4.29 4.03 3in1A1 GLU 34 HB2 0.01 0.00 0.19 -0.04 2.09 2.25 3in1A1 GLU 34 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 3in1A1 GLU 34 HG2 0.00 0.00 0.03 -0.04 2.34 2.34 3in1A1 GLU 34 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 3in1A1 ARG 35 H 0.00 0.15 -0.13 -0.55 8.46 7.93 3in1A1 ARG 35 HA -0.00 0.09 0.41 -0.75 4.34 4.08 3in1A1 ARG 35 HB2 0.00 0.18 -0.20 -0.04 1.90 1.85 3in1A1 ARG 35 HB3 0.00 -0.04 -0.12 -0.04 1.80 1.59 3in1A1 ARG 35 HG2 -0.00 -0.04 -0.37 -0.04 1.67 1.22 3in1A1 ARG 35 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 3in1A1 ARG 35 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 3in1A1 ARG 35 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 3in1A1 ILE 36 H -0.01 0.27 0.07 -0.55 8.25 8.04 3in1A1 ILE 36 HA -0.02 0.25 0.89 -0.75 4.18 4.54 3in1A1 ILE 36 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 3in1A1 ILE 36 HG12 -0.02 0.13 -0.05 -0.04 1.49 1.51 3in1A1 ILE 36 HG13 -0.01 -0.08 -0.31 -0.04 1.21 0.77 3in1A1 ILE 36 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 3in1A1 ILE 36 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 3in1A1 ALA 37 H -0.04 0.39 0.05 -0.55 8.40 8.25 3in1A1 ALA 37 HA -0.08 0.14 0.49 -0.75 4.34 4.13 3in1A1 ALA 37 HB3 -0.03 0.04 -0.06 -0.04 1.41 1.31 3in1A1 THR 39 HA 0.21 -0.05 0.24 -0.75 4.39 4.04 3in1A1 THR 39 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 3in1A1 THR 39 HG23 0.02 0.03 -0.27 -0.04 1.22 0.96 3in1A1 THR 40 H 0.07 0.11 0.13 -0.55 8.28 8.04 3in1A1 THR 40 HA 0.06 0.16 0.77 -0.75 4.39 4.63 3in1A1 THR 40 HB -0.19 0.01 0.07 -0.04 4.32 4.17 3in1A1 THR 40 HG23 -0.25 0.00 0.02 -0.04 1.22 0.95 3in1A1 GLY 41 H -0.01 0.69 0.33 -0.55 8.43 8.89 3in1A1 GLY 41 HA2 -0.02 0.17 0.79 -0.51 4.01 4.43 3in1A1 GLY 41 HA3 -0.02 -0.04 0.21 -0.51 4.01 3.65 3in1A1 GLY 42 H -0.03 0.09 0.04 -0.55 8.43 7.98 3in1A1 GLY 42 HA2 -0.04 0.02 0.40 -0.51 4.01 3.87 3in1A1 GLY 42 HA3 -0.03 0.29 0.87 -0.51 4.01 4.63 3in1A1 ASP 43 H -0.03 0.22 0.14 -0.55 8.40 8.18 3in1A1 ASP 43 HA -0.01 0.03 0.37 -0.75 4.63 4.26 3in1A1 ASP 43 HB2 -0.02 0.17 0.03 -0.04 2.71 2.85 3in1A1 ASP 43 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.61 3in1A1 ALA 44 H -0.01 0.15 -0.14 -0.55 8.40 7.85 3in1A1 ALA 44 HA 0.00 0.08 0.25 -0.75 4.34 3.91 3in1A1 ALA 44 HB3 0.00 0.05 -0.27 -0.04 1.41 1.15 3in1A1 ILE 45 H 0.00 0.11 -0.37 -0.55 8.25 7.45 3in1A1 ILE 45 HA 0.04 0.09 0.29 -0.75 4.18 3.85 3in1A1 ILE 45 HB -0.01 0.14 -0.08 -0.04 1.89 1.90 3in1A1 ILE 45 HG12 0.01 -0.10 0.00 -0.04 1.49 1.37 3in1A1 ILE 45 HG13 0.00 0.01 0.10 -0.04 1.21 1.29 3in1A1 ILE 45 HG23 -0.03 -0.00 -0.31 -0.04 0.93 0.54 3in1A1 ILE 45 HD13 0.06 0.02 -0.05 -0.04 0.88 0.86 3in1A1 ASN 46 H 0.00 0.48 -0.28 -0.55 8.53 8.18 3in1A1 ASN 46 HA 0.03 0.06 0.25 -0.75 4.76 4.35 3in1A1 ASN 46 HB2 0.00 0.02 0.06 -0.04 2.88 2.91 3in1A1 ASN 46 HB3 0.01 0.01 -0.12 -0.04 2.79 2.65 3in1A1 ASN 46 HD21 -0.01 -0.15 -0.08 -0.04 7.03 6.75 3in1A1 ASN 46 HD22 -0.01 -0.08 -0.11 -0.04 7.74 7.50 3in1A1 GLU 47 H 0.01 0.59 -0.21 -0.55 8.60 8.44 3in1A1 GLU 47 HA -0.00 0.04 0.36 -0.75 4.29 3.94 3in1A1 GLU 47 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 3in1A1 GLU 47 HB3 -0.01 0.03 -0.13 -0.04 1.99 1.83 3in1A1 GLU 47 HG2 -0.04 0.09 -0.00 -0.04 2.34 2.35 3in1A1 GLU 47 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.21 3in1A1 ALA 48 H 0.02 0.59 -0.09 -0.55 8.40 8.37 3in1A1 ALA 48 HA 0.02 0.03 0.32 -0.75 4.34 3.95 3in1A1 ALA 48 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 3in1A1 THR 49 H 0.05 0.50 -0.39 -0.55 8.28 7.89 3in1A1 THR 49 HA 0.03 0.06 0.36 -0.75 4.39 4.08 3in1A1 THR 49 HB 0.09 0.07 0.12 -0.04 4.32 4.56 3in1A1 THR 49 HG23 0.10 -0.01 -0.13 -0.04 1.22 1.14 3in1A1 ILE 50 H 0.03 0.55 -0.02 -0.55 8.25 8.26 3in1A1 ILE 50 HA 0.03 0.13 0.47 -0.75 4.18 4.06 3in1A1 ILE 50 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 3in1A1 ILE 50 HG12 0.02 0.24 0.05 -0.04 1.49 1.76 3in1A1 ILE 50 HG13 0.01 -0.13 -0.07 -0.04 1.21 0.98 3in1A1 ILE 50 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3in1A1 ILE 50 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 3in1A1 ILE 51 H 0.02 0.73 -0.04 -0.55 8.25 8.41 3in1A1 ILE 51 HA 0.05 -0.01 0.35 -0.75 4.18 3.81 3in1A1 ILE 51 HB 0.02 0.06 0.06 -0.04 1.89 1.99 3in1A1 ILE 51 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 3in1A1 ILE 51 HG13 -0.00 0.07 0.05 -0.04 1.21 1.28 3in1A1 ILE 51 HG23 0.04 0.05 -0.19 -0.04 0.93 0.79 3in1A1 ILE 51 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 3in1A1 SER 52 H 0.03 0.44 -0.32 -0.55 8.46 8.06 3in1A1 SER 52 HA 0.03 0.19 0.36 -0.75 4.49 4.32 3in1A1 SER 52 HB2 -0.00 0.09 0.17 -0.04 3.95 4.16 3in1A1 SER 52 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 3in1A1 ARG 53 H 0.02 0.44 -0.13 -0.55 8.46 8.24 3in1A1 ARG 53 HA 0.00 0.01 0.43 -0.75 4.34 4.03 3in1A1 ARG 53 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 3in1A1 ARG 53 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 3in1A1 ARG 53 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.64 3in1A1 ARG 53 HG3 0.00 0.13 0.13 -0.04 1.67 1.89 3in1A1 ARG 53 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3in1A1 ARG 53 HD3 0.01 0.14 -0.01 -0.04 3.22 3.32 3in1A1 LEU 54 H 0.07 0.41 -0.40 -0.55 8.37 7.90 3in1A1 LEU 54 HA 0.10 -0.01 0.48 -0.75 4.35 4.16 3in1A1 LEU 54 HB2 0.15 0.11 0.09 -0.04 1.64 1.95 3in1A1 LEU 54 HB3 0.23 -0.10 0.08 -0.04 1.64 1.80 3in1A1 LEU 54 HG 0.07 0.24 -0.01 -0.04 1.64 1.89 3in1A1 LEU 54 HD13 0.14 -0.04 -0.18 -0.04 0.93 0.81 3in1A1 LEU 54 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 3in1A1 GLY 55 H 0.03 0.43 -0.57 -0.55 8.43 7.78 3in1A1 GLY 55 HA2 -0.07 -0.00 0.22 -0.51 4.01 3.64 3in1A1 GLY 55 HA3 -0.14 0.11 0.84 -0.51 4.01 4.30 3in1A1 HIS 56 H 0.12 0.50 0.05 -0.55 8.41 8.54 3in1A1 HIS 56 HA -0.02 0.15 1.07 -0.75 4.63 5.07 3in1A1 HIS 56 HB2 -0.01 -0.01 -0.02 -0.04 3.26 3.18 3in1A1 HIS 56 HB3 -0.02 -0.03 -0.07 -0.04 3.20 3.04 3in1A1 HIS 56 HD2 -0.02 0.01 -0.33 -0.04 6.97 6.59 3in1A1 HIS 56 HE1 -0.08 -0.00 -0.15 -0.04 7.75 7.48 3in1A1 ARG 57 H -0.00 0.21 0.18 -0.55 8.46 8.30 3in1A1 ARG 57 HA 0.01 0.08 0.51 -0.75 4.34 4.18 3in1A1 ARG 57 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 3in1A1 ARG 57 HB3 0.00 0.17 0.38 -0.04 1.80 2.31 3in1A1 ARG 57 HG2 0.01 -0.13 -0.02 -0.04 1.67 1.49 3in1A1 ARG 57 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 3in1A1 ARG 57 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3in1A1 ARG 57 HD3 -0.00 -0.07 -0.22 -0.04 3.22 2.89 3in1A1 THR 58 H 0.01 0.24 0.33 -0.55 8.28 8.31 3in1A1 THR 58 HA 0.02 0.26 1.19 -0.75 4.39 5.11 3in1A1 THR 58 HB 0.02 0.00 0.08 -0.04 4.32 4.38 3in1A1 THR 58 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 3in1A1 ALA 59 H 0.02 0.72 0.48 -0.55 8.40 9.07 3in1A1 ALA 59 HA 0.01 0.16 1.05 -0.75 4.34 4.81 3in1A1 ALA 59 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3in1A1 LEU 60 H 0.02 0.55 0.17 -0.55 8.37 8.56 3in1A1 LEU 60 HA 0.02 0.31 0.90 -0.75 4.35 4.82 3in1A1 LEU 60 HB2 0.02 -0.03 -0.10 -0.04 1.64 1.49 3in1A1 LEU 60 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 3in1A1 LEU 60 HG 0.02 0.11 -0.13 -0.04 1.64 1.59 3in1A1 LEU 60 HD13 0.02 0.06 -0.15 -0.04 0.93 0.81 3in1A1 LEU 60 HD23 0.03 -0.03 -0.15 -0.04 0.89 0.70 3in1A1 SER 62 HA -0.00 -0.11 0.28 -0.75 4.49 3.91 3in1A1 SER 62 HB2 0.01 0.05 0.18 -0.04 3.95 4.15 3in1A1 SER 62 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.78 3in1A1 ARG 63 H 0.01 0.10 0.13 -0.55 8.46 8.14 3in1A1 ARG 63 HA 0.01 0.40 0.77 -0.75 4.34 4.76 3in1A1 ARG 63 HB2 -0.00 0.10 -0.09 -0.04 1.90 1.87 3in1A1 ARG 63 HB3 0.01 -0.12 0.03 -0.04 1.80 1.68 3in1A1 ARG 63 HG2 0.02 -0.10 -0.28 -0.04 1.67 1.26 3in1A1 ARG 63 HG3 0.01 0.14 -0.16 -0.04 1.67 1.62 3in1A1 ARG 63 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.94 3in1A1 ARG 63 HD3 -0.00 0.06 -0.12 -0.04 3.22 3.12 3in1A1 ILE 64 H 0.02 0.71 0.27 -0.55 8.25 8.70 3in1A1 ILE 64 HA 0.03 0.07 0.92 -0.75 4.18 4.45 3in1A1 ILE 64 HB 0.03 -0.22 0.20 -0.04 1.89 1.87 3in1A1 ILE 64 HG12 0.02 0.19 -0.06 -0.04 1.49 1.60 3in1A1 ILE 64 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.06 3in1A1 ILE 64 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 3in1A1 ILE 64 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 3in1A1 GLY 65 H 0.03 -0.06 0.14 -0.55 8.43 8.00 3in1A1 GLY 65 HA2 0.02 0.41 0.73 -0.51 4.01 4.66 3in1A1 GLY 65 HA3 0.03 0.02 0.32 -0.51 4.01 3.86 3in1A1 LYS 66 H 0.02 0.39 0.03 -0.55 8.42 8.30 3in1A1 LYS 66 HA 0.02 0.15 0.56 -0.75 4.32 4.30 3in1A1 LYS 66 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.78 3in1A1 LYS 66 HB3 0.02 0.04 0.26 -0.04 1.79 2.06 3in1A1 LYS 66 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.28 3in1A1 LYS 66 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 3in1A1 LYS 66 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 3in1A1 LYS 66 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3in1A1 LYS 66 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 3in1A1 LYS 66 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3in1A1 ASP 67 H 0.03 0.28 -0.27 -0.55 8.40 7.89 3in1A1 ASP 67 HA 0.02 0.33 0.84 -0.75 4.63 5.07 3in1A1 ASP 67 HB2 0.02 -0.12 0.20 -0.04 2.71 2.78 3in1A1 ASP 67 HB3 0.02 0.20 -0.08 -0.04 2.70 2.81 3in1A1 ALA 68 H 0.03 0.22 0.16 -0.55 8.40 8.26 3in1A1 ALA 68 HA 0.05 0.15 0.42 -0.75 4.34 4.20 3in1A1 ALA 68 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 3in1A1 ALA 69 H 0.03 0.05 -0.11 -0.55 8.40 7.83 3in1A1 ALA 69 HA 0.06 0.19 0.48 -0.75 4.34 4.32 3in1A1 ALA 69 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3in1A1 GLY 70 H 0.05 -0.03 -0.23 -0.55 8.43 7.67 3in1A1 GLY 70 HA2 0.06 0.06 0.40 -0.51 4.01 4.01 3in1A1 GLY 70 HA3 0.05 0.19 0.33 -0.51 4.01 4.07 3in1A1 GLN 71 H 0.07 0.46 -0.20 -0.55 8.47 8.25 3in1A1 GLN 71 HA 0.04 0.05 0.39 -0.75 4.36 4.10 3in1A1 GLN 71 HB2 0.05 0.05 0.07 -0.04 2.15 2.28 3in1A1 GLN 71 HB3 0.09 0.10 0.10 -0.04 2.02 2.27 3in1A1 GLN 71 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.36 3in1A1 GLN 71 HG3 0.05 0.00 -0.13 -0.04 2.39 2.28 3in1A1 GLN 71 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 3in1A1 GLN 71 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 3in1A1 PHE 72 H 0.22 0.38 -0.24 -0.55 8.34 8.14 3in1A1 PHE 72 HA 0.03 0.03 0.40 -0.75 4.62 4.32 3in1A1 PHE 72 HB2 0.02 0.05 0.16 -0.04 3.15 3.34 3in1A1 PHE 72 HB3 0.01 0.11 0.14 -0.04 3.06 3.28 3in1A1 PHE 72 HD2 0.00 -0.00 -0.09 -0.04 7.28 7.15 3in1A1 PHE 72 HE2 -0.01 -0.07 -0.02 -0.04 7.38 7.23 3in1A1 PHE 72 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 3in1A1 ILE 73 H 0.14 0.39 -0.31 -0.55 8.25 7.93 3in1A1 ILE 73 HA 0.02 0.02 0.40 -0.75 4.18 3.87 3in1A1 ILE 73 HB 0.06 0.17 0.15 -0.04 1.89 2.22 3in1A1 ILE 73 HG12 0.08 0.00 -0.08 -0.04 1.49 1.46 3in1A1 ILE 73 HG13 0.14 0.19 -0.02 -0.04 1.21 1.48 3in1A1 ILE 73 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 3in1A1 ILE 73 HD13 0.05 -0.08 -0.24 -0.04 0.88 0.57 3in1A1 LEU 74 H 0.03 0.51 -0.04 -0.55 8.37 8.32 3in1A1 LEU 74 HA 0.01 0.04 0.41 -0.75 4.35 4.05 3in1A1 LEU 74 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 3in1A1 LEU 74 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 3in1A1 LEU 74 HG 0.02 0.09 0.07 -0.04 1.64 1.78 3in1A1 LEU 74 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3in1A1 LEU 74 HD23 0.01 0.02 0.01 -0.04 0.89 0.90 3in1A1 ASP 75 H -0.04 0.53 -0.22 -0.55 8.40 8.12 3in1A1 ASP 75 HA -0.05 0.03 0.45 -0.75 4.63 4.30 3in1A1 ASP 75 HB2 -0.17 0.09 0.11 -0.04 2.71 2.71 3in1A1 ASP 75 HB3 -0.09 -0.04 0.03 -0.04 2.70 2.56 3in1A1 HIS 76 H -0.13 0.48 -0.19 -0.55 8.41 8.02 3in1A1 HIS 76 HA -0.20 0.02 0.45 -0.75 4.63 4.15 3in1A1 HIS 76 HB2 -0.42 -0.02 0.15 -0.04 3.26 2.94 3in1A1 HIS 76 HB3 -0.17 0.15 0.24 -0.04 3.20 3.38 3in1A1 HIS 76 HD2 -0.04 -0.00 -0.17 -0.04 6.97 6.72 3in1A1 HIS 76 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 3in1A1 CYS 77 H 0.01 0.59 -0.10 -0.55 8.50 8.45 3in1A1 CYS 77 HA -0.11 0.01 0.38 -0.75 4.58 4.10 3in1A1 CYS 77 HB2 -0.01 0.10 0.13 -0.04 2.97 3.16 3in1A1 CYS 77 HB3 -0.01 0.06 -0.07 -0.04 2.97 2.91 3in1A1 ARG 78 H -0.07 0.48 -0.20 -0.55 8.46 8.12 3in1A1 ARG 78 HA -0.05 0.06 0.44 -0.75 4.34 4.04 3in1A1 ARG 78 HB2 -0.05 0.06 0.17 -0.04 1.90 2.04 3in1A1 ARG 78 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 3in1A1 ARG 78 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 3in1A1 ARG 78 HG3 -0.03 0.31 0.08 -0.04 1.67 1.99 3in1A1 ARG 78 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3in1A1 ARG 78 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 3in1A1 LYS 79 H -0.13 0.47 -0.20 -0.55 8.42 8.01 3in1A1 LYS 79 HA -0.07 0.03 0.51 -0.75 4.32 4.03 3in1A1 LYS 79 HB2 -0.09 -0.06 0.12 -0.04 1.87 1.80 3in1A1 LYS 79 HB3 -0.17 0.11 0.18 -0.04 1.79 1.86 3in1A1 LYS 79 HG2 -0.10 0.06 -0.17 -0.04 1.46 1.20 3in1A1 LYS 79 HG3 -0.06 -0.05 0.09 -0.04 1.46 1.40 3in1A1 LYS 79 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 3in1A1 LYS 79 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 3in1A1 LYS 79 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3in1A1 LYS 79 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 3in1A1 GLU 80 H -0.22 0.35 -0.25 -0.55 8.60 7.94 3in1A1 GLU 80 HA -0.12 0.13 0.65 -0.75 4.29 4.20 3in1A1 GLU 80 HB2 -0.23 -0.04 0.07 -0.04 2.09 1.85 3in1A1 GLU 80 HB3 -0.12 0.01 0.11 -0.04 1.99 1.94 3in1A1 GLU 80 HG2 -0.69 0.13 0.01 -0.04 2.34 1.75 3in1A1 GLU 80 HG3 -0.51 -0.12 -0.03 -0.04 2.34 1.64 3in1A1 ASN 81 H -0.08 0.22 -0.51 -0.55 8.53 7.62 3in1A1 ASN 81 HA -0.04 0.02 0.27 -0.75 4.76 4.26 3in1A1 ASN 81 HB2 -0.04 0.26 0.02 -0.04 2.88 3.08 3in1A1 ASN 81 HB3 -0.03 -0.10 0.21 -0.04 2.79 2.83 3in1A1 ASN 81 HD21 -0.03 -0.07 -0.07 -0.04 7.03 6.82 3in1A1 ASN 81 HD22 -0.04 0.06 -0.18 -0.04 7.74 7.55 3in1A1 ILE 82 H -0.06 0.48 -0.07 -0.55 8.25 8.05 3in1A1 ILE 82 HA -0.01 0.15 0.60 -0.75 4.18 4.16 3in1A1 ILE 82 HB -0.02 -0.10 0.04 -0.04 1.89 1.76 3in1A1 ILE 82 HG12 -0.00 0.06 -0.19 -0.04 1.49 1.32 3in1A1 ILE 82 HG13 -0.04 0.08 -0.22 -0.04 1.21 0.99 3in1A1 ILE 82 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.63 3in1A1 ILE 82 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.63 3in1A1 ASP 83 H 0.00 0.82 0.45 -0.55 8.40 9.13 3in1A1 ASP 83 HA -0.00 0.03 0.52 -0.75 4.63 4.42 3in1A1 ASP 83 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 3in1A1 ASP 83 HB3 0.01 -0.06 0.30 -0.04 2.70 2.90 3in1A1 ILE 84 H -0.00 0.17 0.17 -0.55 8.25 8.04 3in1A1 ILE 84 HA 0.01 0.27 1.00 -0.75 4.18 4.70 3in1A1 ILE 84 HB 0.00 0.01 0.19 -0.04 1.89 2.05 3in1A1 ILE 84 HG12 -0.01 0.06 0.05 -0.04 1.49 1.55 3in1A1 ILE 84 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 3in1A1 ILE 84 HG23 -0.00 0.09 -0.17 -0.04 0.93 0.80 3in1A1 ILE 84 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3in1A1 GLN 85 H 0.01 0.12 -0.09 -0.55 8.47 7.96 3in1A1 GLN 85 HA 0.00 0.08 0.40 -0.75 4.36 4.09 3in1A1 GLN 85 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 3in1A1 GLN 85 HB3 0.01 0.05 -0.04 -0.04 2.02 1.99 3in1A1 GLN 85 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 3in1A1 GLN 85 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 3in1A1 GLN 85 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 3in1A1 GLN 85 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 3in1A1 SER 86 H 0.01 0.11 -0.27 -0.55 8.46 7.75 3in1A1 SER 86 HA -0.01 0.15 0.77 -0.75 4.49 4.65 3in1A1 SER 86 HB2 0.01 0.10 -0.05 -0.04 3.95 3.98 3in1A1 SER 86 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 3in1A1 LEU 87 H 0.00 0.33 -0.51 -0.55 8.37 7.65 3in1A1 LEU 87 HA 0.00 0.39 0.97 -0.75 4.35 4.96 3in1A1 LEU 87 HB2 0.01 0.04 0.05 -0.04 1.64 1.69 3in1A1 LEU 87 HB3 0.01 -0.02 0.21 -0.04 1.64 1.79 3in1A1 LEU 87 HG 0.01 0.05 -0.25 -0.04 1.64 1.41 3in1A1 LEU 87 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 3in1A1 LEU 87 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.60 3in1A1 LYS 88 H -0.00 0.47 0.07 -0.55 8.42 8.40 3in1A1 LYS 88 HA 0.00 0.10 0.59 -0.75 4.32 4.26 3in1A1 LYS 88 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 3in1A1 LYS 88 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 3in1A1 LYS 88 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.45 3in1A1 LYS 88 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.38 3in1A1 LYS 88 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.59 3in1A1 LYS 88 HD3 -0.00 0.04 -0.13 -0.04 1.68 1.54 3in1A1 LYS 88 HE2 -0.01 0.12 0.08 -0.04 2.99 3.14 3in1A1 LYS 88 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.87 3in1A1 GLN 89 H 0.01 0.17 0.19 -0.55 8.47 8.29 3in1A1 GLN 89 HA 0.02 0.22 0.73 -0.75 4.36 4.57 3in1A1 GLN 89 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 3in1A1 GLN 89 HB3 0.02 -0.10 -0.21 -0.04 2.02 1.68 3in1A1 GLN 89 HG2 0.02 0.03 -0.15 -0.04 2.40 2.26 3in1A1 GLN 89 HG3 0.01 0.10 -0.17 -0.04 2.39 2.30 3in1A1 GLN 89 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 3in1A1 GLN 89 HE22 0.03 0.01 -0.05 -0.04 7.69 7.63 3in1A1 ASP 90 H 0.02 0.48 0.21 -0.55 8.40 8.56 3in1A1 ASP 90 HA 0.01 0.15 0.85 -0.75 4.63 4.89 3in1A1 ASP 90 HB2 0.01 0.12 -0.21 -0.04 2.71 2.59 3in1A1 ASP 90 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 3in1A1 VAL 91 H 0.01 0.25 0.14 -0.55 8.24 8.09 3in1A1 VAL 91 HA 0.01 -0.00 0.55 -0.75 4.13 3.93 3in1A1 VAL 91 HB 0.01 0.05 0.10 -0.04 2.12 2.24 3in1A1 VAL 91 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 3in1A1 VAL 91 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 3in1A1 SER 92 H 0.01 0.03 -0.31 -0.55 8.46 7.64 3in1A1 SER 92 HA 0.01 0.15 0.51 -0.75 4.49 4.41 3in1A1 SER 92 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 3in1A1 SER 92 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 3in1A1 ILE 93 H 0.02 0.31 -0.41 -0.55 8.25 7.62 3in1A1 ILE 93 HA 0.02 0.25 0.87 -0.75 4.18 4.57 3in1A1 ILE 93 HB 0.04 -0.01 -0.02 -0.04 1.89 1.86 3in1A1 ILE 93 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 3in1A1 ILE 93 HG13 0.03 -0.16 -0.51 -0.04 1.21 0.52 3in1A1 ILE 93 HG23 0.03 0.00 -0.30 -0.04 0.93 0.62 3in1A1 ILE 93 HD13 0.03 0.02 -0.29 -0.04 0.88 0.60 3in1A1 ASP 94 H 0.03 0.26 0.11 -0.55 8.40 8.26 3in1A1 ASP 94 HA 0.03 0.13 0.92 -0.75 4.63 4.95 3in1A1 ASP 94 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 3in1A1 ASP 94 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 3in1A1 THR 95 H 0.03 0.09 0.16 -0.55 8.28 8.02 3in1A1 THR 95 HA 0.04 0.06 0.60 -0.75 4.39 4.33 3in1A1 THR 95 HB 0.04 -0.03 0.08 -0.04 4.32 4.36 3in1A1 THR 95 HG23 0.04 0.10 -0.06 -0.04 1.22 1.26 3in1A1 SER 96 H 0.05 0.09 0.32 -0.55 8.46 8.38 3in1A1 SER 96 HA 0.07 0.04 0.51 -0.75 4.49 4.36 3in1A1 SER 96 HB2 0.04 0.05 0.17 -0.04 3.95 4.17 3in1A1 SER 96 HB3 0.07 0.08 0.03 -0.04 3.93 4.08 3in1A1 ILE 97 H 0.05 0.14 0.24 -0.55 8.25 8.13 3in1A1 ILE 97 HA 0.02 0.33 1.01 -0.75 4.18 4.78 3in1A1 ILE 97 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 3in1A1 ILE 97 HG12 0.00 0.04 -0.09 -0.04 1.49 1.41 3in1A1 ILE 97 HG13 0.02 0.13 -0.32 -0.04 1.21 1.01 3in1A1 ILE 97 HG23 0.00 0.02 -0.26 -0.04 0.93 0.64 3in1A1 ILE 97 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 3in1A1 ASN 98 H 0.02 0.75 0.30 -0.55 8.53 9.06 3in1A1 ASN 98 HA 0.07 0.23 1.02 -0.75 4.76 5.33 3in1A1 ASN 98 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 3in1A1 ASN 98 HB3 0.05 0.02 -0.07 -0.04 2.79 2.74 3in1A1 ASN 98 HD21 -0.07 -0.01 -0.10 -0.04 7.03 6.81 3in1A1 ASN 98 HD22 -0.13 -0.01 -0.09 -0.04 7.74 7.47 3in1A1 VAL 99 H 0.09 0.57 0.33 -0.55 8.24 8.68 3in1A1 VAL 99 HA 0.05 0.23 0.91 -0.75 4.13 4.55 3in1A1 VAL 99 HB 0.03 -0.08 0.24 -0.04 2.12 2.28 3in1A1 VAL 99 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 3in1A1 VAL 99 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 3in1A1 GLY 100 H 0.06 0.44 0.16 -0.55 8.43 8.55 3in1A1 GLY 100 HA2 -0.17 0.25 1.13 -0.51 4.01 4.70 3in1A1 GLY 100 HA3 0.03 -0.04 0.34 -0.51 4.01 3.82 3in1A1 LEU 101 H -0.25 0.43 0.32 -0.55 8.37 8.32 3in1A1 LEU 101 HA -0.13 0.29 1.02 -0.75 4.35 4.78 3in1A1 LEU 101 HB2 -0.15 -0.05 0.09 -0.04 1.64 1.49 3in1A1 LEU 101 HB3 -0.16 0.01 -0.00 -0.04 1.64 1.45 3in1A1 LEU 101 HG -0.14 0.06 -0.01 -0.04 1.64 1.51 3in1A1 LEU 101 HD13 -0.08 -0.06 -0.26 -0.04 0.93 0.50 3in1A1 LEU 101 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 3in1A1 VAL 102 H -0.12 0.56 0.41 -0.55 8.24 8.55 3in1A1 VAL 102 HA -0.12 0.44 1.06 -0.75 4.13 4.76 3in1A1 VAL 102 HB -0.07 -0.08 0.07 -0.04 2.12 1.99 3in1A1 VAL 102 HG13 -0.05 0.06 -0.08 -0.04 0.97 0.85 3in1A1 VAL 102 HG23 -0.11 -0.01 -0.30 -0.04 0.95 0.50 3in1A1 THR 103 H -0.07 0.51 0.23 -0.55 8.28 8.40 3in1A1 THR 103 HA -0.06 0.42 0.85 -0.75 4.39 4.85 3in1A1 THR 103 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 3in1A1 THR 103 HG23 -0.06 0.06 -0.12 -0.04 1.22 1.07 3in1A1 GLU 104 H -0.02 0.26 0.05 -0.55 8.60 8.35 3in1A1 GLU 104 HA -0.01 0.12 0.37 -0.75 4.29 4.02 3in1A1 GLU 104 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 3in1A1 GLU 104 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 3in1A1 GLU 104 HG2 0.00 0.01 0.11 -0.04 2.34 2.42 3in1A1 GLU 104 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 3in1A1 ASP 105 H -0.02 0.49 -0.39 -0.55 8.40 7.93 3in1A1 ASP 105 HA -0.01 0.17 0.58 -0.75 4.63 4.61 3in1A1 ASP 105 HB2 -0.01 -0.05 -0.41 -0.04 2.71 2.20 3in1A1 ASP 105 HB3 -0.01 -0.10 -0.11 -0.04 2.70 2.44 3in1A1 GLY 106 H -0.02 0.31 0.20 -0.55 8.43 8.38 3in1A1 GLY 106 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 3in1A1 GLY 106 HA3 -0.01 0.24 0.95 -0.51 4.01 4.68 3in1A1 GLU 107 H -0.03 0.03 -0.01 -0.55 8.60 8.05 3in1A1 GLU 107 HA -0.03 0.06 0.42 -0.75 4.29 3.99 3in1A1 GLU 107 HB2 -0.04 -0.11 0.10 -0.04 2.09 2.00 3in1A1 GLU 107 HB3 -0.04 0.09 0.05 -0.04 1.99 2.06 3in1A1 GLU 107 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 3in1A1 GLU 107 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.24 3in1A1 ARG 108 H -0.06 0.16 0.29 -0.55 8.46 8.30 3in1A1 ARG 108 HA -0.18 0.41 1.17 -0.75 4.34 4.99 3in1A1 ARG 108 HB2 -0.08 -0.06 0.13 -0.04 1.90 1.85 3in1A1 ARG 108 HB3 -0.30 -0.03 0.04 -0.04 1.80 1.46 3in1A1 ARG 108 HG2 -0.17 0.04 0.04 -0.04 1.67 1.55 3in1A1 ARG 108 HG3 -0.08 0.20 -0.20 -0.04 1.67 1.54 3in1A1 ARG 108 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3in1A1 ARG 108 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 3in1A1 THR 109 H -0.41 0.58 0.40 -0.55 8.28 8.31 3in1A1 THR 109 HA -0.13 0.10 0.65 -0.75 4.39 4.25 3in1A1 THR 109 HB -0.08 0.06 -0.14 -0.04 4.32 4.12 3in1A1 THR 109 HG23 -0.12 0.00 -0.11 -0.04 1.22 0.95 3in1A1 PHE 110 H 0.08 0.23 0.20 -0.55 8.34 8.30 3in1A1 PHE 110 HA 0.00 0.34 1.16 -0.75 4.62 5.36 3in1A1 PHE 110 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 3in1A1 PHE 110 HB3 0.02 0.00 -0.12 -0.04 3.06 2.93 3in1A1 PHE 110 HD2 0.01 0.03 -0.17 -0.04 7.28 7.11 3in1A1 PHE 110 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 3in1A1 PHE 110 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 3in1A1 VAL 111 H 0.14 0.68 0.36 -0.55 8.24 8.87 3in1A1 VAL 111 HA 0.08 0.13 0.91 -0.75 4.13 4.49 3in1A1 VAL 111 HB 0.05 -0.04 0.25 -0.04 2.12 2.34 3in1A1 VAL 111 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 3in1A1 VAL 111 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3in1A1 THR 112 H 0.08 0.21 0.19 -0.55 8.28 8.21 3in1A1 THR 112 HA 0.08 0.31 1.12 -0.75 4.39 5.15 3in1A1 THR 112 HB 0.14 -0.08 0.02 -0.04 4.32 4.37 3in1A1 THR 112 HG23 0.09 0.02 -0.27 -0.04 1.22 1.02 3in1A1 ASN 113 H 0.10 0.16 0.13 -0.55 8.53 8.38 3in1A1 ASN 113 HA 0.02 0.21 0.87 -0.75 4.76 5.11 3in1A1 ASN 113 HB2 0.05 0.13 0.13 -0.04 2.88 3.15 3in1A1 ASN 113 HB3 0.09 -0.12 0.30 -0.04 2.79 3.02 3in1A1 ASN 113 HD21 0.02 0.07 -0.10 -0.04 7.03 6.98 3in1A1 ASN 113 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 3in1A1 ARG 114 H -0.07 0.31 0.12 -0.55 8.46 8.26 3in1A1 ARG 114 HA -0.44 0.08 0.35 -0.75 4.34 3.57 3in1A1 ARG 114 HB2 -0.19 0.03 0.14 -0.04 1.90 1.83 3in1A1 ARG 114 HB3 -0.22 0.00 0.08 -0.04 1.80 1.61 3in1A1 ARG 114 HG2 -0.32 0.02 0.04 -0.04 1.67 1.37 3in1A1 ARG 114 HG3 -0.59 0.03 0.01 -0.04 1.67 1.07 3in1A1 ARG 114 HD2 -1.20 -0.02 0.14 -0.04 3.22 2.10 3in1A1 ARG 114 HD3 -0.35 0.00 0.06 -0.04 3.22 2.89 3in1A1 ASN 115 H -0.11 -0.05 -0.54 -0.55 8.53 7.28 3in1A1 ASN 115 HA -0.17 0.29 0.93 -0.75 4.76 5.04 3in1A1 ASN 115 HB2 -0.05 -0.06 0.01 -0.04 2.88 2.74 3in1A1 ASN 115 HB3 -0.03 0.03 0.15 -0.04 2.79 2.90 3in1A1 ASN 115 HD21 -0.10 0.04 -0.05 -0.04 7.03 6.88 3in1A1 ASN 115 HD22 -0.07 -0.04 -0.03 -0.04 7.74 7.56 3in1A1 GLY 116 H 0.12 0.55 -0.06 -0.55 8.43 8.50 3in1A1 GLY 116 HA2 0.09 0.16 0.41 -0.51 4.01 4.15 3in1A1 GLY 116 HA3 0.16 -0.09 0.40 -0.51 4.01 3.97 3in1A1 SER 117 H 0.08 0.36 0.36 -0.55 8.46 8.71 3in1A1 SER 117 HA 0.08 0.11 0.36 -0.75 4.49 4.29 3in1A1 SER 117 HB2 0.04 0.36 0.17 -0.04 3.95 4.48 3in1A1 SER 117 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 3in1A1 LEU 118 H 0.10 -0.04 -0.27 -0.55 8.37 7.61 3in1A1 LEU 118 HA -0.04 0.04 0.41 -0.75 4.35 4.01 3in1A1 LEU 118 HB2 -0.04 -0.06 0.05 -0.04 1.64 1.55 3in1A1 LEU 118 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 3in1A1 LEU 118 HG -0.23 -0.03 -0.03 -0.04 1.64 1.31 3in1A1 LEU 118 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3in1A1 LEU 118 HD23 -0.87 0.08 -0.27 -0.04 0.89 -0.21 3in1A1 TRP 119 H 0.36 0.31 -0.24 -0.55 7.97 7.85 3in1A1 TRP 119 HA 0.01 0.07 0.55 -0.75 4.62 4.51 3in1A1 TRP 119 HB2 0.01 0.12 -0.02 -0.04 3.23 3.30 3in1A1 TRP 119 HB3 0.01 -0.02 0.09 -0.04 3.23 3.27 3in1A1 TRP 119 HD1 0.00 -0.12 -0.05 -0.04 7.22 7.02 3in1A1 TRP 119 HE1 0.00 -0.10 -0.06 -0.04 10.20 10.00 3in1A1 TRP 119 HE3 0.01 -0.03 0.08 -0.04 7.59 7.61 3in1A1 TRP 119 HZ2 0.00 -0.06 0.00 -0.04 7.44 7.34 3in1A1 TRP 119 HZ3 0.01 -0.04 0.01 -0.04 7.13 7.07 3in1A1 TRP 119 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 3in1A1 LYS 120 H 0.15 0.19 -0.37 -0.55 8.42 7.84 3in1A1 LYS 120 HA 0.11 0.11 0.57 -0.75 4.32 4.35 3in1A1 LYS 120 HB2 0.07 0.04 0.04 -0.04 1.87 1.98 3in1A1 LYS 120 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 3in1A1 LYS 120 HG2 0.13 0.12 -0.15 -0.04 1.46 1.51 3in1A1 LYS 120 HG3 0.07 -0.07 -0.10 -0.04 1.46 1.32 3in1A1 LYS 120 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 3in1A1 LYS 120 HD3 0.08 0.03 -0.06 -0.04 1.68 1.69 3in1A1 LYS 120 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 3in1A1 LYS 120 HE3 0.10 -0.01 -0.13 -0.04 2.99 2.90 3in1A1 LEU 121 H 0.03 0.26 -0.18 -0.55 8.37 7.94 3in1A1 LEU 121 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 3in1A1 LEU 121 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 3in1A1 LEU 121 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 3in1A1 LEU 121 HG -0.02 0.00 -0.25 -0.04 1.64 1.33 3in1A1 LEU 121 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 3in1A1 LEU 121 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 3in1A1 ASN 122 H -0.01 0.20 0.21 -0.55 8.53 8.38 3in1A1 ASN 122 HA -0.00 0.13 0.40 -0.75 4.76 4.53 3in1A1 ASN 122 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 3in1A1 ASN 122 HB3 0.02 0.23 -0.18 -0.04 2.79 2.82 3in1A1 ASN 122 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 3in1A1 ASN 122 HD22 0.02 0.51 -0.05 -0.04 7.74 8.18 3in1A1 ILE 123 H -0.01 0.22 0.10 -0.55 8.25 8.01 3in1A1 ILE 123 HA -0.04 0.10 0.29 -0.75 4.18 3.77 3in1A1 ILE 123 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 3in1A1 ILE 123 HG12 0.07 0.05 -0.02 -0.04 1.49 1.55 3in1A1 ILE 123 HG13 0.07 0.02 0.10 -0.04 1.21 1.36 3in1A1 ILE 123 HG23 0.02 0.01 -0.04 -0.04 0.93 0.87 3in1A1 ILE 123 HD13 0.15 0.02 0.03 -0.04 0.88 1.03 3in1A1 ASP 124 H -0.02 0.01 -0.52 -0.55 8.40 7.32 3in1A1 ASP 124 HA -0.05 0.14 0.46 -0.75 4.63 4.43 3in1A1 ASP 124 HB2 -0.01 -0.07 0.02 -0.04 2.71 2.61 3in1A1 ASP 124 HB3 -0.02 0.06 -0.08 -0.04 2.70 2.61 3in1A1 ASP 125 H -0.05 0.48 -0.23 -0.55 8.40 8.06 3in1A1 ASP 125 HA -0.06 0.14 0.59 -0.75 4.63 4.55 3in1A1 ASP 125 HB2 -0.03 0.01 0.02 -0.04 2.71 2.66 3in1A1 ASP 125 HB3 -0.03 0.16 0.04 -0.04 2.70 2.82 3in1A1 VAL 126 H -0.18 0.33 -0.51 -0.55 8.24 7.33 3in1A1 VAL 126 HA -0.15 0.15 0.71 -0.75 4.13 4.08 3in1A1 VAL 126 HB -0.53 0.12 0.13 -0.04 2.12 1.79 3in1A1 VAL 126 HG13 -0.32 -0.02 -0.20 -0.04 0.97 0.40 3in1A1 VAL 126 HG23 -0.07 -0.03 -0.12 -0.04 0.95 0.70 3in1A1 ASP 127 H -0.18 0.24 0.03 -0.55 8.40 7.95 3in1A1 ASP 127 HA -0.29 0.15 0.78 -0.75 4.63 4.51 3in1A1 ASP 127 HB2 -0.10 0.13 -0.01 -0.04 2.71 2.69 3in1A1 ASP 127 HB3 -0.06 0.01 0.16 -0.04 2.70 2.77 3in1A1 PHE 128 H -0.60 0.29 0.05 -0.55 8.34 7.53 3in1A1 PHE 128 HA -1.32 0.12 0.29 -0.75 4.62 2.95 3in1A1 PHE 128 HB2 -0.24 -0.03 0.06 -0.04 3.15 2.89 3in1A1 PHE 128 HB3 -0.38 0.09 0.01 -0.04 3.06 2.74 3in1A1 PHE 128 HD2 -0.78 0.01 -0.02 -0.04 7.28 6.46 3in1A1 PHE 128 HE2 -0.06 -0.03 -0.01 -0.04 7.38 7.24 3in1A1 PHE 128 HZ -0.08 -0.08 -0.08 -0.04 7.32 7.04 3in1A1 ALA 129 H -0.05 0.06 -0.25 -0.55 8.40 7.61 3in1A1 ALA 129 HA 0.03 0.09 0.33 -0.75 4.34 4.04 3in1A1 ALA 129 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 3in1A1 ARG 130 H 0.01 0.28 -0.40 -0.55 8.46 7.81 3in1A1 ARG 130 HA 0.08 0.11 0.50 -0.75 4.34 4.27 3in1A1 ARG 130 HB2 0.13 0.14 0.00 -0.04 1.90 2.12 3in1A1 ARG 130 HB3 0.09 -0.01 0.02 -0.04 1.80 1.87 3in1A1 ARG 130 HG2 0.03 -0.00 -0.09 -0.04 1.67 1.57 3in1A1 ARG 130 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 3in1A1 ARG 130 HD2 0.02 -0.02 -0.09 -0.04 3.22 3.08 3in1A1 ARG 130 HD3 0.03 0.02 -0.06 -0.04 3.22 3.18 3in1A1 PHE 131 H 0.26 0.40 -0.32 -0.55 8.34 8.13 3in1A1 PHE 131 HA 0.06 -0.02 0.27 -0.75 4.62 4.18 3in1A1 PHE 131 HB2 0.11 0.20 0.11 -0.04 3.15 3.53 3in1A1 PHE 131 HB3 0.08 0.16 -0.05 -0.04 3.06 3.21 3in1A1 PHE 131 HD2 0.10 0.06 -0.28 -0.04 7.28 7.12 3in1A1 PHE 131 HE2 0.15 0.04 -0.12 -0.04 7.38 7.42 3in1A1 PHE 131 HZ 0.16 -0.10 -0.13 -0.04 7.32 7.21 3in1A1 SER 132 H 0.17 0.14 -0.33 -0.55 8.46 7.89 3in1A1 SER 132 HA 0.09 0.25 0.50 -0.75 4.49 4.57 3in1A1 SER 132 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 3in1A1 SER 132 HB3 0.08 -0.04 0.07 -0.04 3.93 4.00 3in1A1 GLN 133 H 0.10 0.50 -0.47 -0.55 8.47 8.06 3in1A1 GLN 133 HA 0.04 0.08 0.68 -0.75 4.36 4.41 3in1A1 GLN 133 HB2 0.06 0.16 0.08 -0.04 2.15 2.42 3in1A1 GLN 133 HB3 0.04 -0.09 0.06 -0.04 2.02 1.99 3in1A1 GLN 133 HG2 0.04 -0.03 0.00 -0.04 2.40 2.36 3in1A1 GLN 133 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.32 3in1A1 GLN 133 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.84 3in1A1 GLN 133 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 3in1A1 ALA 134 H 0.04 0.31 -0.14 -0.55 8.40 8.07 3in1A1 ALA 134 HA 0.02 0.57 0.92 -0.75 4.34 5.09 3in1A1 ALA 134 HB3 -0.00 -0.03 -0.35 -0.04 1.41 0.98 3in1A1 LYS 135 H 0.00 0.27 0.29 -0.55 8.42 8.43 3in1A1 LYS 135 HA 0.00 0.22 0.76 -0.75 4.32 4.54 3in1A1 LYS 135 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 3in1A1 LYS 135 HB3 0.00 -0.03 0.10 -0.04 1.79 1.83 3in1A1 LYS 135 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 3in1A1 LYS 135 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 3in1A1 LYS 135 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 3in1A1 LYS 135 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3in1A1 LYS 135 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 3in1A1 LYS 135 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3in1A1 LEU 136 H -0.02 0.39 0.26 -0.55 8.37 8.45 3in1A1 LEU 136 HA -0.03 0.50 1.07 -0.75 4.35 5.15 3in1A1 LEU 136 HB2 -0.01 0.03 -0.22 -0.04 1.64 1.40 3in1A1 LEU 136 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.52 3in1A1 LEU 136 HG 0.01 0.14 -0.08 -0.04 1.64 1.68 3in1A1 LEU 136 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3in1A1 LEU 136 HD23 0.00 -0.06 -0.51 -0.04 0.89 0.28 3in1A1 LEU 137 H -0.05 0.92 0.42 -0.55 8.37 9.11 3in1A1 LEU 137 HA -0.09 0.18 1.03 -0.75 4.35 4.71 3in1A1 LEU 137 HB2 -0.26 0.09 0.02 -0.04 1.64 1.46 3in1A1 LEU 137 HB3 -0.09 -0.01 0.21 -0.04 1.64 1.70 3in1A1 LEU 137 HG 0.00 -0.09 -0.30 -0.04 1.64 1.21 3in1A1 LEU 137 HD13 -0.29 0.04 -0.04 -0.04 0.93 0.59 3in1A1 LEU 137 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 3in1A1 SER 138 H -0.01 0.75 0.38 -0.55 8.46 9.03 3in1A1 SER 138 HA 0.04 0.29 1.02 -0.75 4.49 5.08 3in1A1 SER 138 HB2 0.01 0.08 -0.16 -0.04 3.95 3.84 3in1A1 SER 138 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 3in1A1 LEU 139 H 0.08 0.80 0.31 -0.55 8.37 9.01 3in1A1 LEU 139 HA 0.08 0.12 0.78 -0.75 4.35 4.58 3in1A1 LEU 139 HB2 0.29 0.08 0.06 -0.04 1.64 2.03 3in1A1 LEU 139 HB3 0.16 -0.07 0.28 -0.04 1.64 1.98 3in1A1 LEU 139 HG 0.05 -0.02 -0.30 -0.04 1.64 1.33 3in1A1 LEU 139 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 3in1A1 LEU 139 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.95 3in1A1 ALA 140 H 0.03 0.48 0.12 -0.55 8.40 8.48 3in1A1 ALA 140 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 3in1A1 ALA 140 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.25 3in1A1 SER 141 H 0.03 0.36 0.45 -0.55 8.46 8.75 3in1A1 SER 141 HA 0.01 0.12 0.40 -0.75 4.49 4.26 3in1A1 SER 141 HB2 -0.02 0.12 0.30 -0.04 3.95 4.32 3in1A1 SER 141 HB3 -0.00 0.12 -0.20 -0.04 3.93 3.81 3in1A1 ILE 142 H -0.03 0.64 0.35 -0.55 8.25 8.65 3in1A1 ILE 142 HA -0.13 0.03 0.47 -0.75 4.18 3.80 3in1A1 ILE 142 HB -0.20 0.06 0.11 -0.04 1.89 1.82 3in1A1 ILE 142 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.39 3in1A1 ILE 142 HG13 -0.00 0.01 0.06 -0.04 1.21 1.23 3in1A1 ILE 142 HG23 -0.87 -0.00 -0.16 -0.04 0.93 -0.14 3in1A1 ILE 142 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 3in1A1 PHE 143 H -0.13 0.21 0.07 -0.55 8.34 7.93 3in1A1 PHE 143 HA -0.03 -0.03 0.18 -0.75 4.62 3.99 3in1A1 PHE 143 HB2 -0.02 0.54 0.19 -0.04 3.15 3.82 3in1A1 PHE 143 HB3 -0.03 -0.18 -0.06 -0.04 3.06 2.75 3in1A1 PHE 143 HD2 0.01 0.20 -0.09 -0.04 7.28 7.36 3in1A1 PHE 143 HE2 0.04 -0.03 -0.14 -0.04 7.38 7.21 3in1A1 PHE 143 HZ 0.05 0.02 -0.28 -0.04 7.32 7.07 3in1A1 ASN 144 H 0.01 0.38 -0.73 -0.55 8.53 7.64 3in1A1 ASN 144 HA -0.10 0.02 0.29 -0.75 4.76 4.21 3in1A1 ASN 144 HB2 -0.04 0.04 0.03 -0.04 2.88 2.88 3in1A1 ASN 144 HB3 -0.07 0.02 0.14 -0.04 2.79 2.84 3in1A1 ASN 144 HD21 -0.09 -0.11 0.05 -0.04 7.03 6.84 3in1A1 ASN 144 HD22 -0.07 0.00 0.10 -0.04 7.74 7.72 3in1A1 SER 145 H -0.08 0.17 -0.14 -0.55 8.46 7.87 3in1A1 SER 145 HA -0.24 0.26 0.79 -0.75 4.49 4.55 3in1A1 SER 145 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.89 3in1A1 SER 145 HB3 -0.06 0.12 0.04 -0.04 3.93 3.98 3in1A1 PRO 146 HA 0.06 -0.00 0.26 -0.51 4.44 4.25 3in1A1 PRO 146 HB2 0.14 0.06 0.06 -0.04 2.28 2.51 3in1A1 PRO 146 HB3 0.11 -0.04 0.06 -0.04 2.02 2.11 3in1A1 PRO 146 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 3in1A1 PRO 146 HG3 -0.13 0.05 0.06 -0.04 2.03 1.97 3in1A1 PRO 146 HD2 -0.17 0.13 0.21 -0.04 3.68 3.81 3in1A1 PRO 146 HD3 -0.46 0.52 0.19 -0.04 3.65 3.85 3in1A1 LEU 147 H 0.04 0.28 -0.24 -0.55 8.37 7.90 3in1A1 LEU 147 HA 0.05 0.01 0.43 -0.75 4.35 4.09 3in1A1 LEU 147 HB2 0.03 0.41 0.09 -0.04 1.64 2.13 3in1A1 LEU 147 HB3 0.03 -0.15 0.13 -0.04 1.64 1.61 3in1A1 LEU 147 HG 0.10 0.11 0.07 -0.04 1.64 1.88 3in1A1 LEU 147 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 3in1A1 LEU 147 HD23 0.07 -0.04 -0.00 -0.04 0.89 0.88 3in1A1 LEU 148 H -0.00 0.60 -0.43 -0.55 8.37 7.99 3in1A1 LEU 148 HA -0.03 -0.03 0.63 -0.75 4.35 4.17 3in1A1 LEU 148 HB2 -0.04 0.22 0.14 -0.04 1.64 1.93 3in1A1 LEU 148 HB3 -0.06 -0.04 0.10 -0.04 1.64 1.59 3in1A1 LEU 148 HG -0.02 0.06 -0.27 -0.04 1.64 1.36 3in1A1 LEU 148 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 3in1A1 LEU 148 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.55 3in1A1 ASP 149 H 0.00 0.35 -0.35 -0.55 8.40 7.86 3in1A1 ASP 149 HA 0.03 0.16 0.50 -0.75 4.63 4.57 3in1A1 ASP 149 HB2 0.05 -0.15 0.24 -0.04 2.71 2.81 3in1A1 ASP 149 HB3 0.06 0.21 0.14 -0.04 2.70 3.06 3in1A1 GLY 150 H 0.04 0.22 0.20 -0.55 8.43 8.35 3in1A1 GLY 150 HA2 -0.02 0.04 0.44 -0.51 4.01 3.96 3in1A1 GLY 150 HA3 0.03 0.33 0.52 -0.51 4.01 4.37 3in1A1 LYS 151 H 0.01 0.10 -0.07 -0.55 8.42 7.90 3in1A1 LYS 151 HA -0.00 0.11 0.42 -0.75 4.32 4.10 3in1A1 LYS 151 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 3in1A1 LYS 151 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 3in1A1 LYS 151 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 3in1A1 LYS 151 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 3in1A1 LYS 151 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 3in1A1 LYS 151 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 3in1A1 LYS 151 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3in1A1 LYS 151 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 3in1A1 ALA 152 H -0.03 0.09 -0.23 -0.55 8.40 7.69 3in1A1 ALA 152 HA -0.03 0.06 0.46 -0.75 4.34 4.08 3in1A1 ALA 152 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 3in1A1 LEU 153 H -0.15 0.66 -0.13 -0.55 8.37 8.21 3in1A1 LEU 153 HA -0.52 0.00 0.35 -0.75 4.35 3.43 3in1A1 LEU 153 HB2 -0.24 0.04 0.06 -0.04 1.64 1.45 3in1A1 LEU 153 HB3 -0.84 0.01 -0.04 -0.04 1.64 0.74 3in1A1 LEU 153 HG -0.17 0.22 -0.19 -0.04 1.64 1.46 3in1A1 LEU 153 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 3in1A1 LEU 153 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 3in1A1 THR 154 H -0.13 0.57 -0.19 -0.55 8.28 7.98 3in1A1 THR 154 HA -0.13 0.08 0.39 -0.75 4.39 3.98 3in1A1 THR 154 HB -0.03 0.08 0.12 -0.04 4.32 4.45 3in1A1 THR 154 HG23 0.08 0.00 -0.12 -0.04 1.22 1.14 3in1A1 GLU 155 H -0.12 0.39 -0.25 -0.55 8.60 8.08 3in1A1 GLU 155 HA -0.14 0.05 0.48 -0.75 4.29 3.92 3in1A1 GLU 155 HB2 -0.06 0.00 0.13 -0.04 2.09 2.12 3in1A1 GLU 155 HB3 -0.03 0.08 0.19 -0.04 1.99 2.19 3in1A1 GLU 155 HG2 -0.05 -0.05 -0.00 -0.04 2.34 2.20 3in1A1 GLU 155 HG3 -0.16 0.01 -0.16 -0.04 2.34 2.00 3in1A1 ILE 156 H -0.10 0.64 0.03 -0.55 8.25 8.27 3in1A1 ILE 156 HA 0.42 0.01 0.39 -0.75 4.18 4.24 3in1A1 ILE 156 HB -0.27 0.03 0.14 -0.04 1.89 1.75 3in1A1 ILE 156 HG12 0.24 -0.01 0.01 -0.04 1.49 1.68 3in1A1 ILE 156 HG13 0.03 0.22 0.04 -0.04 1.21 1.45 3in1A1 ILE 156 HG23 0.34 -0.00 -0.16 -0.04 0.93 1.06 3in1A1 ILE 156 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.65 3in1A1 PHE 157 H -0.27 0.79 -0.08 -0.55 8.34 8.22 3in1A1 PHE 157 HA -0.02 0.02 0.34 -0.75 4.62 4.21 3in1A1 PHE 157 HB2 -0.41 0.07 0.09 -0.04 3.15 2.86 3in1A1 PHE 157 HB3 -0.13 0.02 -0.01 -0.04 3.06 2.89 3in1A1 PHE 157 HD2 0.04 0.08 -0.10 -0.04 7.28 7.26 3in1A1 PHE 157 HE2 0.01 -0.06 -0.16 -0.04 7.38 7.13 3in1A1 PHE 157 HZ -0.01 -0.08 -0.09 -0.04 7.32 7.10 3in1A1 THR 158 H -0.24 0.42 -0.32 -0.55 8.28 7.59 3in1A1 THR 158 HA -0.19 0.03 0.46 -0.75 4.39 3.93 3in1A1 THR 158 HB -0.18 0.04 0.22 -0.04 4.32 4.36 3in1A1 THR 158 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 3in1A1 GLN 159 H -0.11 0.54 -0.14 -0.55 8.47 8.22 3in1A1 GLN 159 HA -0.10 -0.03 0.43 -0.75 4.36 3.90 3in1A1 GLN 159 HB2 -0.18 0.15 0.15 -0.04 2.15 2.22 3in1A1 GLN 159 HB3 -0.35 -0.07 0.03 -0.04 2.02 1.59 3in1A1 GLN 159 HG2 -0.55 0.08 0.08 -0.04 2.40 1.98 3in1A1 GLN 159 HG3 -2.12 -0.10 -0.00 -0.04 2.39 0.13 3in1A1 GLN 159 HE21 -0.29 -0.04 -0.02 -0.04 6.97 6.58 3in1A1 GLN 159 HE22 -0.52 -0.03 -0.02 -0.04 7.69 7.08 3in1A1 ALA 160 H 0.24 0.28 -0.26 -0.55 8.40 8.11 3in1A1 ALA 160 HA 0.27 0.03 0.40 -0.75 4.34 4.28 3in1A1 ALA 160 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 3in1A1 LYS 161 H 0.08 0.45 -0.14 -0.55 8.42 8.27 3in1A1 LYS 161 HA 0.05 0.03 0.45 -0.75 4.32 4.10 3in1A1 LYS 161 HB2 0.11 0.06 0.13 -0.04 1.87 2.14 3in1A1 LYS 161 HB3 0.10 -0.12 0.02 -0.04 1.79 1.75 3in1A1 LYS 161 HG2 0.12 0.09 0.06 -0.04 1.46 1.69 3in1A1 LYS 161 HG3 0.21 -0.06 0.04 -0.04 1.46 1.61 3in1A1 LYS 161 HD2 0.05 -0.08 0.05 -0.04 1.69 1.67 3in1A1 LYS 161 HD3 0.04 0.06 -0.06 -0.04 1.68 1.67 3in1A1 LYS 161 HE2 0.00 0.06 0.06 -0.04 2.99 3.07 3in1A1 LYS 161 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 3in1A1 ALA 162 H 0.06 0.32 -0.28 -0.55 8.40 7.95 3in1A1 ALA 162 HA 0.04 -0.03 0.62 -0.75 4.34 4.21 3in1A1 ALA 162 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 3in1A1 ARG 163 H 0.04 0.03 0.07 -0.55 8.46 8.05 3in1A1 ARG 163 HA 0.05 -0.10 0.31 -0.75 4.34 3.85 3in1A1 ARG 163 HB2 0.11 1.22 0.91 -0.04 1.90 4.10 3in1A1 ARG 163 HB3 0.08 0.05 0.02 -0.04 1.80 1.90 3in1A1 ARG 163 HG2 0.16 -0.06 -0.31 -0.04 1.67 1.42 3in1A1 ARG 163 HG3 0.09 -0.16 -0.05 -0.04 1.67 1.51 3in1A1 ARG 163 HD2 0.10 -0.15 -0.46 -0.04 3.22 2.68 3in1A1 ARG 163 HD3 0.27 0.23 0.01 -0.04 3.22 3.68 3in1A1 GLN 164 H 0.04 0.22 -0.66 -0.55 8.47 7.52 3in1A1 GLN 164 HA 0.03 0.06 0.22 -0.75 4.36 3.92 3in1A1 GLN 164 HB2 0.02 0.16 -0.36 -0.04 2.15 1.93 3in1A1 GLN 164 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 3in1A1 GLN 164 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.29 3in1A1 GLN 164 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 3in1A1 GLN 164 HE21 0.03 -0.24 0.14 -0.04 6.97 6.86 3in1A1 GLN 164 HE22 0.03 0.18 0.12 -0.04 7.69 7.97 3in1A1 ILE 166 HA 0.03 -0.09 0.18 -0.75 4.18 3.54 3in1A1 ILE 166 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 3in1A1 ILE 166 HG12 0.06 -0.07 0.10 -0.04 1.49 1.55 3in1A1 ILE 166 HG13 0.03 0.24 0.39 -0.04 1.21 1.82 3in1A1 ILE 166 HG23 0.17 -0.04 -0.10 -0.04 0.93 0.91 3in1A1 ILE 166 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 3in1A1 ILE 167 H -0.02 0.08 0.20 -0.55 8.25 7.96 3in1A1 ILE 167 HA -0.07 0.32 1.28 -0.75 4.18 4.95 3in1A1 ILE 167 HB -0.21 -0.02 0.26 -0.04 1.89 1.87 3in1A1 ILE 167 HG12 -0.10 0.04 -0.08 -0.04 1.49 1.30 3in1A1 ILE 167 HG13 -0.07 0.04 -0.15 -0.04 1.21 1.00 3in1A1 ILE 167 HG23 -0.63 -0.03 -0.17 -0.04 0.93 0.05 3in1A1 ILE 167 HD13 -0.16 0.04 -0.01 -0.04 0.88 0.71 3in1A1 CYS 168 H -0.01 0.88 0.47 -0.55 8.50 9.28 3in1A1 CYS 168 HA 0.06 0.27 1.11 -0.75 4.58 5.27 3in1A1 CYS 168 HB2 0.11 0.01 0.09 -0.04 2.97 3.14 3in1A1 CYS 168 HB3 0.36 -0.07 -0.01 -0.04 2.97 3.20 3in1A1 ALA 169 H 0.08 0.60 0.39 -0.55 8.40 8.92 3in1A1 ALA 169 HA 0.09 0.09 0.83 -0.75 4.34 4.60 3in1A1 ALA 169 HB3 0.02 0.03 -0.02 -0.04 1.41 1.41 3in1A1 ASP 170 H 0.07 0.25 0.24 -0.55 8.40 8.42 3in1A1 ASP 170 HA 0.12 0.23 0.72 -0.75 4.63 4.95 3in1A1 ASP 170 HB2 0.06 0.03 0.01 -0.04 2.71 2.77 3in1A1 ASP 170 HB3 0.03 -0.09 0.14 -0.04 2.70 2.74 3in1A1 ILE 172 HA 0.05 -0.16 0.19 -0.75 4.18 3.50 3in1A1 ILE 172 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 3in1A1 ILE 172 HG12 0.09 0.03 -0.27 -0.04 1.49 1.29 3in1A1 ILE 172 HG13 0.09 0.20 -0.73 -0.04 1.21 0.73 3in1A1 ILE 172 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 3in1A1 ILE 172 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.60 3in1A1 LYS 173 H 0.02 -0.02 0.06 -0.55 8.42 7.93 3in1A1 LYS 173 HA 0.01 0.10 0.47 -0.75 4.32 4.14 3in1A1 LYS 173 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.85 3in1A1 LYS 173 HB3 -0.03 0.14 0.00 -0.04 1.79 1.85 3in1A1 LYS 173 HG2 -0.00 0.05 0.04 -0.04 1.46 1.51 3in1A1 LYS 173 HG3 0.01 -0.13 0.05 -0.04 1.46 1.34 3in1A1 LYS 173 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 3in1A1 LYS 173 HD3 -0.01 0.08 0.00 -0.04 1.68 1.71 3in1A1 LYS 173 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 3in1A1 LYS 173 HE3 0.00 -0.10 -0.04 -0.04 2.99 2.81 3in1A1 PRO 174 HA -0.45 0.03 0.37 -0.51 4.44 3.88 3in1A1 PRO 174 HB2 -0.33 -0.01 -0.00 -0.04 2.28 1.90 3in1A1 PRO 174 HB3 -0.78 -0.15 0.03 -0.04 2.02 1.08 3in1A1 PRO 174 HG2 -0.46 0.16 -0.03 -0.04 2.03 1.66 3in1A1 PRO 174 HG3 -1.67 0.05 -0.04 -0.04 2.03 0.33 3in1A1 PRO 174 HD2 -0.16 0.07 0.15 -0.04 3.68 3.70 3in1A1 PRO 174 HD3 -0.10 0.18 0.22 -0.04 3.65 3.91 3in1A1 ARG 175 H -0.10 0.13 0.20 -0.55 8.46 8.14 3in1A1 ARG 175 HA 0.01 0.20 0.77 -0.75 4.34 4.57 3in1A1 ARG 175 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.97 3in1A1 ARG 175 HB3 0.17 -0.03 0.09 -0.04 1.80 1.99 3in1A1 ARG 175 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.53 3in1A1 ARG 175 HG3 -0.09 0.11 -0.00 -0.04 1.67 1.65 3in1A1 ARG 175 HD2 -0.50 0.10 0.09 -0.04 3.22 2.87 3in1A1 ARG 175 HD3 -0.79 -0.11 0.05 -0.04 3.22 2.33 3in1A1 LEU 176 H -0.03 -0.00 0.04 -0.55 8.37 7.83 3in1A1 LEU 176 HA 0.05 0.30 0.94 -0.75 4.35 4.89 3in1A1 LEU 176 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 3in1A1 LEU 176 HB3 0.06 0.04 0.19 -0.04 1.64 1.89 3in1A1 LEU 176 HG 0.19 -0.08 -0.15 -0.04 1.64 1.56 3in1A1 LEU 176 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 3in1A1 LEU 176 HD23 0.17 0.06 -0.05 -0.04 0.89 1.03 3in1A1 ASN 177 H -0.06 0.23 -0.35 -0.55 8.53 7.80 3in1A1 ASN 177 HA -0.07 0.08 0.24 -0.75 4.76 4.27 3in1A1 ASN 177 HB2 -0.01 0.22 -0.17 -0.04 2.88 2.88 3in1A1 ASN 177 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.88 3in1A1 ASN 177 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 3in1A1 ASN 177 HD22 0.00 0.03 -0.17 -0.04 7.74 7.56 3in1A1 GLU 178 H -0.15 -0.14 -0.42 -0.55 8.60 7.35 3in1A1 GLU 178 HA -0.02 0.06 0.42 -0.75 4.29 4.00 3in1A1 GLU 178 HB2 -0.50 -0.02 -0.01 -0.04 2.09 1.52 3in1A1 GLU 178 HB3 0.12 0.00 0.08 -0.04 1.99 2.15 3in1A1 GLU 178 HG2 0.16 0.01 0.04 -0.04 2.34 2.50 3in1A1 GLU 178 HG3 0.03 0.11 -0.01 -0.04 2.34 2.42 3in1A1 THR 179 H 0.04 0.03 0.23 -0.55 8.28 8.03 3in1A1 THR 179 HA -0.02 0.35 0.93 -0.75 4.39 4.91 3in1A1 THR 179 HB 0.01 0.01 0.21 -0.04 4.32 4.50 3in1A1 THR 179 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 3in1A1 LEU 180 H 0.05 0.35 0.17 -0.55 8.37 8.39 3in1A1 LEU 180 HA 0.18 0.09 0.31 -0.75 4.35 4.17 3in1A1 LEU 180 HB2 0.01 0.14 0.07 -0.04 1.64 1.83 3in1A1 LEU 180 HB3 0.00 0.00 0.08 -0.04 1.64 1.68 3in1A1 LEU 180 HG 0.01 -0.02 -0.13 -0.04 1.64 1.45 3in1A1 LEU 180 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 3in1A1 LEU 180 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.60 3in1A1 ASP 181 H 0.04 0.09 -0.27 -0.55 8.40 7.72 3in1A1 ASP 181 HA 0.04 0.12 0.41 -0.75 4.63 4.44 3in1A1 ASP 181 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 3in1A1 ASP 181 HB3 0.04 0.04 -0.10 -0.04 2.70 2.63 3in1A1 ASP 182 H 0.10 0.21 -0.20 -0.55 8.40 7.96 3in1A1 ASP 182 HA 0.07 0.06 0.43 -0.75 4.63 4.44 3in1A1 ASP 182 HB2 0.21 0.18 0.12 -0.04 2.71 3.17 3in1A1 ASP 182 HB3 0.13 -0.08 0.18 -0.04 2.70 2.89 3in1A1 ILE 183 H 0.12 0.43 -0.52 -0.55 8.25 7.73 3in1A1 ILE 183 HA 0.06 0.10 1.03 -0.75 4.18 4.62 3in1A1 ILE 183 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 3in1A1 ILE 183 HG12 0.20 0.01 -0.07 -0.04 1.49 1.59 3in1A1 ILE 183 HG13 0.12 0.15 -0.24 -0.04 1.21 1.20 3in1A1 ILE 183 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.54 3in1A1 ILE 183 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.66 3in1A1 CYS 184 H 0.07 0.34 0.05 -0.55 8.50 8.41 3in1A1 CYS 184 HA 0.08 0.08 0.40 -0.75 4.58 4.39 3in1A1 CYS 184 HB2 0.05 0.04 0.17 -0.04 2.97 3.19 3in1A1 CYS 184 HB3 0.04 -0.02 0.13 -0.04 2.97 3.08 3in1A1 GLU 185 H 0.07 0.07 -0.16 -0.55 8.60 8.04 3in1A1 GLU 185 HA 0.06 0.19 0.44 -0.75 4.29 4.22 3in1A1 GLU 185 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 3in1A1 GLU 185 HB3 0.09 -0.09 0.03 -0.04 1.99 1.98 3in1A1 GLU 185 HG2 0.23 0.03 -0.33 -0.04 2.34 2.23 3in1A1 GLU 185 HG3 0.11 0.06 0.01 -0.04 2.34 2.47 3in1A1 ALA 186 H 0.12 0.00 -0.26 -0.55 8.40 7.72 3in1A1 ALA 186 HA 0.36 0.06 0.33 -0.75 4.34 4.34 3in1A1 ALA 186 HB3 0.09 0.03 0.04 -0.04 1.41 1.52 3in1A1 LEU 187 H 0.15 0.53 -0.23 -0.55 8.37 8.27 3in1A1 LEU 187 HA 0.12 -0.05 0.32 -0.75 4.35 3.99 3in1A1 LEU 187 HB2 0.10 0.18 0.10 -0.04 1.64 1.98 3in1A1 LEU 187 HB3 0.09 -0.02 -0.06 -0.04 1.64 1.60 3in1A1 LEU 187 HG 0.11 0.08 -0.06 -0.04 1.64 1.73 3in1A1 LEU 187 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.05 3in1A1 LEU 187 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 3in1A1 SER 188 H 0.07 0.31 -0.38 -0.55 8.46 7.91 3in1A1 SER 188 HA -0.05 -0.00 0.21 -0.75 4.49 3.89 3in1A1 SER 188 HB2 -0.18 -0.10 0.17 -0.04 3.95 3.80 3in1A1 SER 188 HB3 -0.07 0.21 0.26 -0.04 3.93 4.28 3in1A1 TYR 189 H 0.21 0.29 -0.59 -0.55 8.29 7.64 3in1A1 TYR 189 HA -0.03 0.14 0.64 -0.75 4.56 4.56 3in1A1 TYR 189 HB2 0.09 0.09 0.01 -0.04 3.06 3.21 3in1A1 TYR 189 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.92 3in1A1 TYR 189 HD2 0.11 0.09 0.01 -0.04 7.15 7.32 3in1A1 TYR 189 HE2 0.05 -0.06 -0.05 -0.04 6.85 6.74 3in1A1 VAL 190 H -0.05 0.45 -0.24 -0.55 8.24 7.85 3in1A1 VAL 190 HA -0.27 0.04 0.55 -0.75 4.13 3.69 3in1A1 VAL 190 HB -0.11 0.11 0.07 -0.04 2.12 2.15 3in1A1 VAL 190 HG13 -0.18 -0.04 -0.35 -0.04 0.97 0.36 3in1A1 VAL 190 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 3in1A1 ASP 191 H -0.14 0.39 0.38 -0.55 8.40 8.48 3in1A1 ASP 191 HA -0.25 0.08 0.77 -0.75 4.63 4.47 3in1A1 ASP 191 HB2 0.02 0.10 0.26 -0.04 2.71 3.05 3in1A1 ASP 191 HB3 -0.26 -0.03 0.07 -0.04 2.70 2.44 3in1A1 TYR 192 H -0.06 0.49 0.30 -0.55 8.29 8.47 3in1A1 TYR 192 HA -0.32 0.34 0.97 -0.75 4.56 4.79 3in1A1 TYR 192 HB2 -0.17 -0.05 0.11 -0.04 3.06 2.91 3in1A1 TYR 192 HB3 -0.76 -0.03 -0.07 -0.04 2.98 2.08 3in1A1 TYR 192 HD2 -0.10 -0.02 -0.14 -0.04 7.15 6.86 3in1A1 TYR 192 HE2 0.09 -0.00 -0.09 -0.04 6.85 6.80 3in1A1 LEU 193 H -0.37 0.63 0.32 -0.55 8.37 8.40 3in1A1 LEU 193 HA -0.25 0.22 0.99 -0.75 4.35 4.55 3in1A1 LEU 193 HB2 -0.24 0.05 -0.03 -0.04 1.64 1.39 3in1A1 LEU 193 HB3 -0.33 -0.05 0.13 -0.04 1.64 1.36 3in1A1 LEU 193 HG -0.36 -0.06 -0.12 -0.04 1.64 1.05 3in1A1 LEU 193 HD13 -0.15 0.04 -0.04 -0.04 0.93 0.74 3in1A1 LEU 193 HD23 -0.79 -0.01 -0.08 -0.04 0.89 -0.03 3in1A1 PHE 194 H -0.02 0.56 0.31 -0.55 8.34 8.64 3in1A1 PHE 194 HA -0.11 0.46 1.11 -0.75 4.62 5.32 3in1A1 PHE 194 HB2 -0.04 -0.13 0.20 -0.04 3.15 3.14 3in1A1 PHE 194 HB3 -0.05 -0.03 0.14 -0.04 3.06 3.08 3in1A1 PHE 194 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 3in1A1 PHE 194 HE2 -0.74 0.00 -0.13 -0.04 7.38 6.47 3in1A1 PHE 194 HZ -0.38 0.05 -0.16 -0.04 7.32 6.78 3in1A1 PRO 195 HA -0.04 0.04 0.50 -0.51 4.44 4.43 3in1A1 PRO 195 HB2 -0.01 -0.03 -0.17 -0.04 2.28 2.03 3in1A1 PRO 195 HB3 -0.10 0.02 0.01 -0.04 2.02 1.91 3in1A1 PRO 195 HG2 -0.56 0.05 -0.11 -0.04 2.03 1.36 3in1A1 PRO 195 HG3 -0.66 0.05 -0.11 -0.04 2.03 1.27 3in1A1 PRO 195 HD2 -0.11 0.07 -0.21 -0.04 3.68 3.40 3in1A1 PRO 195 HD3 -0.27 0.21 -0.63 -0.04 3.65 2.92 3in1A1 ASN 196 H 0.02 0.15 0.20 -0.55 8.53 8.36 3in1A1 ASN 196 HA 0.02 0.18 0.84 -0.75 4.76 5.04 3in1A1 ASN 196 HB2 0.01 0.08 0.13 -0.04 2.88 3.07 3in1A1 ASN 196 HB3 0.03 -0.05 0.18 -0.04 2.79 2.91 3in1A1 ASN 196 HD21 0.04 0.00 0.04 -0.04 7.03 7.08 3in1A1 ASN 196 HD22 0.01 0.06 0.10 -0.04 7.74 7.87 3in1A1 PHE 197 H 0.18 0.60 0.24 -0.55 8.34 8.81 3in1A1 PHE 197 HA 0.03 0.07 0.23 -0.75 4.62 4.19 3in1A1 PHE 197 HB2 -0.00 0.17 0.07 -0.04 3.15 3.34 3in1A1 PHE 197 HB3 -0.00 -0.10 0.17 -0.04 3.06 3.08 3in1A1 PHE 197 HD2 -0.01 -0.03 -0.11 -0.04 7.28 7.09 3in1A1 PHE 197 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.12 3in1A1 PHE 197 HZ -0.04 0.14 -0.04 -0.04 7.32 7.34 3in1A1 ALA 198 H 0.11 0.11 -0.05 -0.55 8.40 8.02 3in1A1 ALA 198 HA -0.28 0.13 0.39 -0.75 4.34 3.82 3in1A1 ALA 198 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3in1A1 GLU 199 H -0.01 0.06 -0.24 -0.55 8.60 7.86 3in1A1 GLU 199 HA -0.02 0.11 0.46 -0.75 4.29 4.09 3in1A1 GLU 199 HB2 0.04 0.02 0.03 -0.04 2.09 2.13 3in1A1 GLU 199 HB3 0.03 0.08 -0.04 -0.04 1.99 2.03 3in1A1 GLU 199 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3in1A1 GLU 199 HG3 0.02 -0.12 0.03 -0.04 2.34 2.23 3in1A1 ALA 200 H -0.00 0.62 -0.11 -0.55 8.40 8.36 3in1A1 ALA 200 HA 0.19 0.05 0.41 -0.75 4.34 4.23 3in1A1 ALA 200 HB3 0.17 0.00 -0.04 -0.04 1.41 1.50 3in1A1 LYS 201 H -0.24 0.53 -0.22 -0.55 8.42 7.93 3in1A1 LYS 201 HA -0.17 0.05 0.40 -0.75 4.32 3.84 3in1A1 LYS 201 HB2 -0.70 -0.01 0.06 -0.04 1.87 1.18 3in1A1 LYS 201 HB3 -0.32 0.09 0.16 -0.04 1.79 1.67 3in1A1 LYS 201 HG2 -0.15 -0.05 -0.15 -0.04 1.46 1.07 3in1A1 LYS 201 HG3 -0.16 0.36 0.08 -0.04 1.46 1.70 3in1A1 LYS 201 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.52 3in1A1 LYS 201 HD3 -0.28 -0.00 0.01 -0.04 1.68 1.37 3in1A1 LYS 201 HE2 -0.63 -0.03 -0.06 -0.04 2.99 2.23 3in1A1 LYS 201 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.78 3in1A1 LEU 202 H -0.10 0.40 -0.16 -0.55 8.37 7.97 3in1A1 LEU 202 HA -0.06 0.04 0.39 -0.75 4.35 3.97 3in1A1 LEU 202 HB2 -0.05 0.06 0.17 -0.04 1.64 1.77 3in1A1 LEU 202 HB3 -0.03 0.07 0.10 -0.04 1.64 1.74 3in1A1 LEU 202 HG -0.03 0.02 -0.00 -0.04 1.64 1.58 3in1A1 LEU 202 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3in1A1 LEU 202 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 3in1A1 LEU 203 H -0.01 0.36 -0.33 -0.55 8.37 7.84 3in1A1 LEU 203 HA -0.01 0.07 0.50 -0.75 4.35 4.16 3in1A1 LEU 203 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 3in1A1 LEU 203 HB3 0.12 0.02 0.12 -0.04 1.64 1.86 3in1A1 LEU 203 HG 0.07 -0.05 -0.20 -0.04 1.64 1.43 3in1A1 LEU 203 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3in1A1 LEU 203 HD23 0.37 -0.00 -0.12 -0.04 0.89 1.10 3in1A1 THR 204 H -0.05 0.59 0.01 -0.55 8.28 8.27 3in1A1 THR 204 HA -0.12 0.09 0.72 -0.75 4.39 4.33 3in1A1 THR 204 HB -0.19 -0.03 0.10 -0.04 4.32 4.16 3in1A1 THR 204 HG23 -0.42 0.03 0.02 -0.04 1.22 0.82 3in1A1 GLY 205 H -0.06 0.47 -0.17 -0.55 8.43 8.12 3in1A1 GLY 205 HA2 -0.05 0.05 0.30 -0.51 4.01 3.79 3in1A1 GLY 205 HA3 -0.05 0.05 0.47 -0.51 4.01 3.97 3in1A1 LYS 206 H -0.07 0.02 -0.33 -0.55 8.42 7.49 3in1A1 LYS 206 HA -0.04 0.16 0.72 -0.75 4.32 4.41 3in1A1 LYS 206 HB2 -0.06 -0.01 -0.20 -0.04 1.87 1.56 3in1A1 LYS 206 HB3 -0.03 -0.22 -0.09 -0.04 1.79 1.40 3in1A1 LYS 206 HG2 -0.07 0.13 -0.22 -0.04 1.46 1.25 3in1A1 LYS 206 HG3 -0.05 0.10 -0.22 -0.04 1.46 1.24 3in1A1 LYS 206 HD2 -0.03 -0.12 -0.02 -0.04 1.69 1.48 3in1A1 LYS 206 HD3 -0.04 0.14 -0.27 -0.04 1.68 1.46 3in1A1 LYS 206 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 3in1A1 LYS 206 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3in1A1 GLU 207 H -0.02 0.03 0.13 -0.55 8.60 8.19 3in1A1 GLU 207 HA -0.03 0.30 1.03 -0.75 4.29 4.83 3in1A1 GLU 207 HB2 0.00 -0.03 0.01 -0.04 2.09 2.04 3in1A1 GLU 207 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 3in1A1 GLU 207 HG2 -0.03 0.12 -0.48 -0.04 2.34 1.91 3in1A1 GLU 207 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.21 3in1A1 THR 208 H 0.00 0.01 0.10 -0.55 8.28 7.85 3in1A1 THR 208 HA 0.04 0.32 0.96 -0.75 4.39 4.96 3in1A1 THR 208 HB -0.04 0.03 0.11 -0.04 4.32 4.39 3in1A1 THR 208 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 3in1A1 LEU 209 H -0.13 0.24 0.11 -0.55 8.37 8.05 3in1A1 LEU 209 HA -0.07 0.09 0.28 -0.75 4.35 3.89 3in1A1 LEU 209 HB2 -0.79 -0.00 0.09 -0.04 1.64 0.90 3in1A1 LEU 209 HB3 -1.86 0.09 -0.07 -0.04 1.64 -0.24 3in1A1 LEU 209 HG -0.28 -0.02 0.04 -0.04 1.64 1.33 3in1A1 LEU 209 HD13 -0.37 0.03 -0.04 -0.04 0.93 0.50 3in1A1 LEU 209 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 3in1A1 ASP 210 H -0.17 0.09 -0.15 -0.55 8.40 7.62 3in1A1 ASP 210 HA 0.18 0.17 0.34 -0.75 4.63 4.57 3in1A1 ASP 210 HB2 0.01 -0.10 0.04 -0.04 2.71 2.62 3in1A1 ASP 210 HB3 0.07 0.09 -0.09 -0.04 2.70 2.73 3in1A1 GLU 211 H -0.01 0.01 -0.29 -0.55 8.60 7.76 3in1A1 GLU 211 HA 0.01 0.13 0.38 -0.75 4.29 4.06 3in1A1 GLU 211 HB2 -0.01 -0.11 0.10 -0.04 2.09 2.03 3in1A1 GLU 211 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 3in1A1 GLU 211 HG2 -0.02 0.06 0.00 -0.04 2.34 2.35 3in1A1 GLU 211 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 3in1A1 ILE 212 H 0.01 0.58 -0.22 -0.55 8.25 8.07 3in1A1 ILE 212 HA -0.05 0.03 0.34 -0.75 4.18 3.74 3in1A1 ILE 212 HB 0.09 0.06 -0.02 -0.04 1.89 1.97 3in1A1 ILE 212 HG12 -0.05 -0.02 -0.24 -0.04 1.49 1.14 3in1A1 ILE 212 HG13 -0.00 0.10 -0.31 -0.04 1.21 0.96 3in1A1 ILE 212 HG23 0.16 0.00 -0.29 -0.04 0.93 0.76 3in1A1 ILE 212 HD13 -0.09 -0.00 -0.32 -0.04 0.88 0.42 3in1A1 ALA 213 H 0.13 0.59 -0.19 -0.55 8.40 8.38 3in1A1 ALA 213 HA 0.34 -0.02 0.31 -0.75 4.34 4.22 3in1A1 ALA 213 HB3 0.31 0.03 0.02 -0.04 1.41 1.73 3in1A1 ASP 214 H 0.07 0.43 -0.35 -0.55 8.40 8.00 3in1A1 ASP 214 HA 0.05 0.05 0.36 -0.75 4.63 4.33 3in1A1 ASP 214 HB2 0.01 0.09 0.10 -0.04 2.71 2.86 3in1A1 ASP 214 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 3in1A1 CYS 215 H -0.09 0.40 -0.32 -0.55 8.50 7.94 3in1A1 CYS 215 HA -0.11 0.03 0.41 -0.75 4.58 4.16 3in1A1 CYS 215 HB2 -0.50 0.14 0.13 -0.04 2.97 2.71 3in1A1 CYS 215 HB3 -0.34 -0.06 0.02 -0.04 2.97 2.54 3in1A1 PHE 216 H -0.11 0.31 -0.22 -0.55 8.34 7.77 3in1A1 PHE 216 HA 0.00 0.04 0.44 -0.75 4.62 4.35 3in1A1 PHE 216 HB2 0.00 0.13 0.07 -0.04 3.15 3.31 3in1A1 PHE 216 HB3 -0.02 -0.00 -0.06 -0.04 3.06 2.94 3in1A1 PHE 216 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 3in1A1 PHE 216 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 3in1A1 PHE 216 HZ 0.03 -0.05 -0.06 -0.04 7.32 7.20 3in1A1 LEU 217 H 0.11 0.49 -0.08 -0.55 8.37 8.35 3in1A1 LEU 217 HA 0.03 0.23 0.39 -0.75 4.35 4.25 3in1A1 LEU 217 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 3in1A1 LEU 217 HB3 0.01 -0.01 0.01 -0.04 1.64 1.62 3in1A1 LEU 217 HG 0.09 0.09 -0.00 -0.04 1.64 1.78 3in1A1 LEU 217 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.71 3in1A1 LEU 217 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 3in1A1 ALA 218 H 0.01 0.53 -0.31 -0.55 8.40 8.08 3in1A1 ALA 218 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3in1A1 ALA 218 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3in1A1 CYS 219 H 0.02 0.29 -0.46 -0.55 8.50 7.80 3in1A1 CYS 219 HA 0.01 0.02 0.55 -0.75 4.58 4.40 3in1A1 CYS 219 HB2 0.08 0.12 0.11 -0.04 2.97 3.23 3in1A1 CYS 219 HB3 0.05 0.07 0.16 -0.04 2.97 3.21 3in1A1 GLY 220 H 0.00 0.42 -0.56 -0.55 8.43 7.74 3in1A1 GLY 220 HA2 -0.04 -0.00 0.25 -0.51 4.01 3.71 3in1A1 GLY 220 HA3 -0.05 0.10 0.83 -0.51 4.01 4.38 3in1A1 VAL 221 H 0.01 0.17 -0.11 -0.55 8.24 7.77 3in1A1 VAL 221 HA -0.08 0.30 0.43 -0.75 4.13 4.03 3in1A1 VAL 221 HB 0.02 -0.10 -0.31 -0.04 2.12 1.69 3in1A1 VAL 221 HG13 -0.14 -0.06 -0.37 -0.04 0.97 0.36 3in1A1 VAL 221 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.83 3in1A1 LYS 222 H -0.16 0.53 0.31 -0.55 8.42 8.54 3in1A1 LYS 222 HA -0.11 0.06 0.58 -0.75 4.32 4.09 3in1A1 LYS 222 HB2 -0.31 0.15 0.35 -0.04 1.87 2.02 3in1A1 LYS 222 HB3 -0.19 -0.12 0.11 -0.04 1.79 1.55 3in1A1 LYS 222 HG2 -0.14 0.25 0.10 -0.04 1.46 1.63 3in1A1 LYS 222 HG3 -0.14 -0.08 0.07 -0.04 1.46 1.26 3in1A1 LYS 222 HD2 -0.09 -0.13 0.03 -0.04 1.69 1.46 3in1A1 LYS 222 HD3 -0.09 0.07 -0.10 -0.04 1.68 1.52 3in1A1 LYS 222 HE2 -0.07 -0.09 0.00 -0.04 2.99 2.79 3in1A1 LYS 222 HE3 -0.07 -0.10 0.02 -0.04 2.99 2.79 3in1A1 THR 223 H -0.31 0.41 0.13 -0.55 8.28 7.97 3in1A1 THR 223 HA -0.13 0.25 1.02 -0.75 4.39 4.78 3in1A1 THR 223 HB -0.54 0.04 0.19 -0.04 4.32 3.97 3in1A1 THR 223 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 3in1A1 VAL 224 H -0.08 0.70 0.32 -0.55 8.24 8.64 3in1A1 VAL 224 HA -0.19 0.15 1.01 -0.75 4.13 4.35 3in1A1 VAL 224 HB 0.05 -0.04 0.16 -0.04 2.12 2.25 3in1A1 VAL 224 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.79 3in1A1 VAL 224 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 3in1A1 VAL 225 H -0.25 0.82 0.29 -0.55 8.24 8.56 3in1A1 VAL 225 HA 0.01 0.21 0.98 -0.75 4.13 4.58 3in1A1 VAL 225 HB -0.21 -0.00 0.13 -0.04 2.12 2.00 3in1A1 VAL 225 HG13 0.27 -0.02 -0.21 -0.04 0.97 0.97 3in1A1 VAL 225 HG23 -0.31 0.00 -0.25 -0.04 0.95 0.35 3in1A1 ILE 226 H 0.14 0.69 0.20 -0.55 8.25 8.74 3in1A1 ILE 226 HA 0.04 0.25 0.69 -0.75 4.18 4.41 3in1A1 ILE 226 HB 0.28 -0.04 0.08 -0.04 1.89 2.16 3in1A1 ILE 226 HG12 0.14 -0.01 -0.18 -0.04 1.49 1.40 3in1A1 ILE 226 HG13 0.21 0.05 -0.15 -0.04 1.21 1.28 3in1A1 ILE 226 HG23 0.23 -0.02 -0.32 -0.04 0.93 0.77 3in1A1 ILE 226 HD13 0.29 -0.02 -0.13 -0.04 0.88 0.98 3in1A1 LYS 227 H -0.04 0.62 0.32 -0.55 8.42 8.76 3in1A1 LYS 227 HA -0.23 0.21 0.74 -0.75 4.32 4.29 3in1A1 LYS 227 HB2 -0.13 -0.12 0.27 -0.04 1.87 1.84 3in1A1 LYS 227 HB3 -0.26 -0.07 0.10 -0.04 1.79 1.52 3in1A1 LYS 227 HG2 -1.38 0.07 -0.05 -0.04 1.46 0.06 3in1A1 LYS 227 HG3 -0.36 0.19 -0.01 -0.04 1.46 1.25 3in1A1 LYS 227 HD2 -0.39 -0.07 0.01 -0.04 1.69 1.21 3in1A1 LYS 227 HD3 -0.46 0.07 0.01 -0.04 1.68 1.26 3in1A1 LYS 227 HE2 -0.10 -0.13 0.02 -0.04 2.99 2.74 3in1A1 LYS 227 HE3 -0.06 -0.21 0.06 -0.04 2.99 2.74 3in1A1 THR 228 H -0.04 0.74 0.13 -0.55 8.28 8.55 3in1A1 THR 228 HA -0.02 0.07 0.84 -0.75 4.39 4.52 3in1A1 THR 228 HB -0.16 -0.05 0.04 -0.04 4.32 4.11 3in1A1 THR 228 HG23 -0.17 0.01 -0.27 -0.04 1.22 0.75 3in1A1 GLY 229 H -0.03 0.08 -0.22 -0.55 8.43 7.71 3in1A1 GLY 229 HA2 -0.01 0.06 0.31 -0.51 4.01 3.87 3in1A1 GLY 229 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 3in1A1 LYS 230 H -0.00 0.10 0.22 -0.55 8.42 8.18 3in1A1 LYS 230 HA 0.00 0.10 0.41 -0.75 4.32 4.08 3in1A1 LYS 230 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 3in1A1 LYS 230 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 3in1A1 LYS 230 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 3in1A1 LYS 230 HG3 -0.00 0.03 -0.10 -0.04 1.46 1.35 3in1A1 LYS 230 HD2 -0.00 0.05 0.09 -0.04 1.69 1.78 3in1A1 LYS 230 HD3 -0.00 -0.03 0.08 -0.04 1.68 1.69 3in1A1 LYS 230 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 3in1A1 LYS 230 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 3in1A1 ASP 231 H -0.02 0.50 -0.32 -0.55 8.40 8.02 3in1A1 ASP 231 HA 0.01 0.16 0.71 -0.75 4.63 4.76 3in1A1 ASP 231 HB2 -0.05 0.04 -0.03 -0.04 2.71 2.63 3in1A1 ASP 231 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.72 3in1A1 GLY 232 H 0.03 0.57 -0.43 -0.55 8.43 8.05 3in1A1 GLY 232 HA2 0.12 -0.01 0.24 -0.51 4.01 3.85 3in1A1 GLY 232 HA3 0.13 0.37 0.64 -0.51 4.01 4.64 3in1A1 CYS 233 H 0.14 0.63 0.27 -0.55 8.50 8.99 3in1A1 CYS 233 HA 0.06 -0.03 0.68 -0.75 4.58 4.55 3in1A1 CYS 233 HB2 0.14 0.07 -0.11 -0.04 2.97 3.02 3in1A1 CYS 233 HB3 0.10 -0.02 -0.24 -0.04 2.97 2.77 3in1A1 PHE 234 H 0.20 0.75 0.27 -0.55 8.34 9.02 3in1A1 PHE 234 HA 0.05 0.18 0.94 -0.75 4.62 5.03 3in1A1 PHE 234 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.06 3in1A1 PHE 234 HB3 0.04 -0.07 0.11 -0.04 3.06 3.10 3in1A1 PHE 234 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.17 3in1A1 PHE 234 HE2 0.04 0.03 -0.16 -0.04 7.38 7.25 3in1A1 PHE 234 HZ 0.04 0.00 -0.16 -0.04 7.32 7.16 3in1A1 ILE 235 H -0.39 0.27 0.19 -0.55 8.25 7.76 3in1A1 ILE 235 HA -0.11 0.38 1.24 -0.75 4.18 4.93 3in1A1 ILE 235 HB -0.07 0.01 -0.00 -0.04 1.89 1.78 3in1A1 ILE 235 HG12 0.13 0.02 -0.17 -0.04 1.49 1.43 3in1A1 ILE 235 HG13 0.10 -0.09 -0.34 -0.04 1.21 0.83 3in1A1 ILE 235 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 3in1A1 ILE 235 HD13 0.26 -0.00 -0.14 -0.04 0.88 0.95 3in1A1 LYS 236 H -0.11 0.63 0.33 -0.55 8.42 8.72 3in1A1 LYS 236 HA -0.17 0.17 0.76 -0.75 4.32 4.33 3in1A1 LYS 236 HB2 -0.14 -0.03 -0.23 -0.04 1.87 1.44 3in1A1 LYS 236 HB3 0.05 -0.07 0.01 -0.04 1.79 1.75 3in1A1 LYS 236 HG2 0.03 0.02 -0.29 -0.04 1.46 1.18 3in1A1 LYS 236 HG3 -0.01 0.07 -0.14 -0.04 1.46 1.34 3in1A1 LYS 236 HD2 0.21 -0.06 -0.12 -0.04 1.69 1.68 3in1A1 LYS 236 HD3 0.18 -0.10 -0.12 -0.04 1.68 1.60 3in1A1 LYS 236 HE2 0.06 0.03 -0.08 -0.04 2.99 2.96 3in1A1 LYS 236 HE3 0.05 0.13 -0.10 -0.04 2.99 3.03 3in1A1 ARG 237 H -0.05 0.30 0.04 -0.55 8.46 8.20 3in1A1 ARG 237 HA -0.05 0.29 0.89 -0.75 4.34 4.72 3in1A1 ARG 237 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.78 3in1A1 ARG 237 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.72 3in1A1 ARG 237 HG2 -0.04 -0.07 -0.28 -0.04 1.67 1.25 3in1A1 ARG 237 HG3 -0.08 0.28 0.07 -0.04 1.67 1.90 3in1A1 ARG 237 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.06 3in1A1 ARG 237 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 3in1A1 GLY 238 H -0.03 0.27 0.14 -0.55 8.43 8.27 3in1A1 GLY 238 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 3in1A1 GLY 238 HA3 -0.02 0.01 0.52 -0.51 4.01 4.01 3in1A1 ASP 239 H -0.01 0.10 0.16 -0.55 8.40 8.11 3in1A1 ASP 239 HA 0.01 0.18 0.61 -0.75 4.63 4.69 3in1A1 ASP 239 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 3in1A1 ASP 239 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 3in1A1 THR 241 HA -0.22 0.13 0.26 -0.75 4.39 3.80 3in1A1 THR 241 HB -0.16 -0.02 0.05 -0.04 4.32 4.15 3in1A1 THR 241 HG23 0.09 -0.00 -0.28 -0.04 1.22 0.99 3in1A1 LYS 243 HA 0.10 -0.03 0.44 -0.75 4.32 4.07 3in1A1 LYS 243 HB2 0.09 -0.02 0.10 -0.04 1.87 1.99 3in1A1 LYS 243 HB3 0.11 0.04 -0.03 -0.04 1.79 1.86 3in1A1 LYS 243 HG2 0.40 -0.05 0.08 -0.04 1.46 1.85 3in1A1 LYS 243 HG3 0.24 -0.01 0.02 -0.04 1.46 1.68 3in1A1 LYS 243 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 3in1A1 LYS 243 HD3 0.10 0.03 -0.03 -0.04 1.68 1.74 3in1A1 LYS 243 HE2 0.13 -0.05 -0.02 -0.04 2.99 3.01 3in1A1 LYS 243 HE3 0.19 -0.00 -0.01 -0.04 2.99 3.13 3in1A1 VAL 244 H 0.11 0.52 0.23 -0.55 8.24 8.56 3in1A1 VAL 244 HA 0.06 0.22 0.97 -0.75 4.13 4.62 3in1A1 VAL 244 HB 0.16 -0.10 0.10 -0.04 2.12 2.23 3in1A1 VAL 244 HG13 0.06 0.02 -0.15 -0.04 0.97 0.87 3in1A1 VAL 244 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3in1A1 PRO 245 HA 0.10 0.12 0.35 -0.51 4.44 4.50 3in1A1 PRO 245 HB2 0.17 0.05 -0.01 -0.04 2.28 2.45 3in1A1 PRO 245 HB3 0.09 -0.01 0.05 -0.04 2.02 2.12 3in1A1 PRO 245 HG2 0.07 -0.00 0.05 -0.04 2.03 2.10 3in1A1 PRO 245 HG3 0.07 0.01 0.01 -0.04 2.03 2.08 3in1A1 PRO 245 HD2 0.07 0.07 0.16 -0.04 3.68 3.94 3in1A1 PRO 245 HD3 0.06 0.33 0.07 -0.04 3.65 4.07 3in1A1 ALA 246 H 0.08 0.08 -0.18 -0.55 8.40 7.84 3in1A1 ALA 246 HA 0.13 0.01 0.40 -0.75 4.34 4.13 3in1A1 ALA 246 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 3in1A1 VAL 247 H -0.17 0.04 0.07 -0.55 8.24 7.64 3in1A1 VAL 247 HA -0.89 0.18 0.49 -0.75 4.13 3.15 3in1A1 VAL 247 HB -0.22 -0.11 0.08 -0.04 2.12 1.82 3in1A1 VAL 247 HG13 -0.26 0.05 -0.08 -0.04 0.97 0.64 3in1A1 VAL 247 HG23 -0.66 -0.01 -0.07 -0.04 0.95 0.16 3in1A1 ALA 248 H -0.15 0.47 0.32 -0.55 8.40 8.49 3in1A1 ALA 248 HA -0.04 0.08 0.60 -0.75 4.34 4.22 3in1A1 ALA 248 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 3in1A1 GLY 249 H -0.02 0.12 0.11 -0.55 8.43 8.09 3in1A1 GLY 249 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 3in1A1 GLY 249 HA3 -0.02 0.16 0.48 -0.51 4.01 4.12 3in1A1 ILE 250 H -0.05 0.23 -0.58 -0.55 8.25 7.30 3in1A1 ILE 250 HA -0.03 0.03 0.35 -0.75 4.18 3.78 3in1A1 ILE 250 HB -0.04 0.04 -0.04 -0.04 1.89 1.80 3in1A1 ILE 250 HG12 -0.04 0.00 -0.10 -0.04 1.49 1.30 3in1A1 ILE 250 HG13 -0.06 0.09 -0.17 -0.04 1.21 1.03 3in1A1 ILE 250 HG23 -0.02 -0.02 -0.38 -0.04 0.93 0.46 3in1A1 ILE 250 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 3in1A1 THR 251 H -0.01 0.21 0.12 -0.55 8.28 8.05 3in1A1 THR 251 HA -0.01 0.07 0.72 -0.75 4.39 4.43 3in1A1 THR 251 HB -0.00 0.01 -0.01 -0.04 4.32 4.28 3in1A1 THR 251 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 3in1A1 ALA 252 H -0.00 0.10 0.02 -0.55 8.40 7.97 3in1A1 ALA 252 HA -0.00 0.20 0.41 -0.75 4.34 4.20 3in1A1 ALA 252 HB3 0.00 -0.03 -0.09 -0.04 1.41 1.26 3in1A1 ILE 253 H 0.00 0.76 0.32 -0.55 8.25 8.79 3in1A1 ILE 253 HA 0.00 0.03 0.48 -0.75 4.18 3.94 3in1A1 ILE 253 HB 0.00 0.10 -0.04 -0.04 1.89 1.92 3in1A1 ILE 253 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.37 3in1A1 ILE 253 HG13 -0.00 0.10 0.04 -0.04 1.21 1.31 3in1A1 ILE 253 HG23 0.00 -0.05 -0.18 -0.04 0.93 0.66 3in1A1 ILE 253 HD13 0.00 -0.05 -0.19 -0.04 0.88 0.60 3in1A1 ASP 254 H 0.01 0.53 0.16 -0.55 8.40 8.55 3in1A1 ASP 254 HA 0.01 0.08 0.49 -0.75 4.63 4.46 3in1A1 ASP 254 HB2 0.02 -0.08 0.11 -0.04 2.71 2.73 3in1A1 ASP 254 HB3 0.01 0.13 -0.18 -0.04 2.70 2.62 3in1A1 THR 255 H 0.02 0.15 0.06 -0.55 8.28 7.97 3in1A1 THR 255 HA 0.02 0.34 0.78 -0.75 4.39 4.77 3in1A1 THR 255 HB 0.02 -0.08 0.18 -0.04 4.32 4.39 3in1A1 THR 255 HG23 0.01 0.03 -0.07 -0.04 1.22 1.16 3in1A1 ILE 256 H 0.03 0.15 -0.37 -0.55 8.25 7.50 3in1A1 ILE 256 HA 0.03 -0.01 0.43 -0.75 4.18 3.87 3in1A1 ILE 256 HB 0.04 0.05 0.00 -0.04 1.89 1.93 3in1A1 ILE 256 HG12 0.05 -0.03 0.01 -0.04 1.49 1.49 3in1A1 ILE 256 HG13 0.09 0.05 -0.00 -0.04 1.21 1.30 3in1A1 ILE 256 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3in1A1 ILE 256 HD13 0.09 0.00 -0.02 -0.04 0.88 0.91 3in1A1 GLY 257 H 0.01 0.09 0.22 -0.55 8.43 8.20 3in1A1 GLY 257 HA2 0.00 -0.09 0.34 -0.51 4.01 3.76 3in1A1 GLY 257 HA3 0.01 0.17 0.43 -0.51 4.01 4.11 3in1A1 ALA 258 H 0.02 0.55 -0.42 -0.55 8.40 8.00 3in1A1 ALA 258 HA 0.03 0.18 0.35 -0.75 4.34 4.14 3in1A1 ALA 258 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 3in1A1 GLY 259 H 0.01 0.07 -0.12 -0.55 8.43 7.85 3in1A1 GLY 259 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 3in1A1 GLY 259 HA3 -0.00 0.03 0.27 -0.51 4.01 3.81 3in1A1 ASP 260 H 0.01 0.05 -0.34 -0.55 8.40 7.57 3in1A1 ASP 260 HA -0.01 0.04 0.38 -0.75 4.63 4.28 3in1A1 ASP 260 HB2 0.01 0.20 0.04 -0.04 2.71 2.92 3in1A1 ASP 260 HB3 -0.00 0.04 -0.08 -0.04 2.70 2.61 3in1A1 ASN 261 H 0.03 0.49 -0.17 -0.55 8.53 8.33 3in1A1 ASN 261 HA 0.00 0.07 0.38 -0.75 4.76 4.45 3in1A1 ASN 261 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 3in1A1 ASN 261 HB3 0.00 -0.01 -0.26 -0.04 2.79 2.48 3in1A1 ASN 261 HD21 0.01 0.45 0.07 -0.04 7.03 7.52 3in1A1 ASN 261 HD22 0.02 0.24 -0.03 -0.04 7.74 7.92 3in1A1 PHE 262 H 0.15 0.50 -0.16 -0.55 8.34 8.29 3in1A1 PHE 262 HA -0.01 0.17 0.42 -0.75 4.62 4.44 3in1A1 PHE 262 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 3in1A1 PHE 262 HB3 -0.06 0.09 0.19 -0.04 3.06 3.23 3in1A1 PHE 262 HD2 -0.08 0.02 -0.27 -0.04 7.28 6.91 3in1A1 PHE 262 HE2 0.14 0.04 -0.19 -0.04 7.38 7.33 3in1A1 PHE 262 HZ 0.23 0.01 -0.18 -0.04 7.32 7.34 3in1A1 ALA 263 H 0.06 0.58 -0.08 -0.55 8.40 8.42 3in1A1 ALA 263 HA -0.63 0.02 0.30 -0.75 4.34 3.27 3in1A1 ALA 263 HB3 -0.32 0.01 0.02 -0.04 1.41 1.08 3in1A1 SER 264 H -0.07 0.47 -0.36 -0.55 8.46 7.96 3in1A1 SER 264 HA -0.06 0.00 0.33 -0.75 4.49 4.01 3in1A1 SER 264 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 3in1A1 SER 264 HB3 -0.00 -0.01 -0.14 -0.04 3.93 3.73 3in1A1 GLY 265 H -0.07 0.62 -0.09 -0.55 8.43 8.35 3in1A1 GLY 265 HA2 0.15 0.03 0.33 -0.51 4.01 4.00 3in1A1 GLY 265 HA3 -0.05 0.06 0.22 -0.51 4.01 3.73 3in1A1 PHE 266 H -0.11 0.55 -0.25 -0.55 8.34 7.99 3in1A1 PHE 266 HA -0.14 0.08 0.36 -0.75 4.62 4.17 3in1A1 PHE 266 HB2 -0.46 0.04 0.01 -0.04 3.15 2.70 3in1A1 PHE 266 HB3 -0.25 0.07 0.02 -0.04 3.06 2.86 3in1A1 PHE 266 HD2 -0.11 0.02 -0.30 -0.04 7.28 6.86 3in1A1 PHE 266 HE2 -0.19 0.01 -0.17 -0.04 7.38 6.98 3in1A1 PHE 266 HZ 0.09 -0.01 -0.13 -0.04 7.32 7.23 3in1A1 ILE 267 H -0.00 0.66 -0.10 -0.55 8.25 8.26 3in1A1 ILE 267 HA 0.00 -0.00 0.33 -0.75 4.18 3.75 3in1A1 ILE 267 HB -0.06 0.11 0.09 -0.04 1.89 1.98 3in1A1 ILE 267 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 3in1A1 ILE 267 HG13 -0.02 0.06 -0.00 -0.04 1.21 1.20 3in1A1 ILE 267 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.59 3in1A1 ILE 267 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.59 3in1A1 ALA 268 H -0.09 0.54 -0.27 -0.55 8.40 8.03 3in1A1 ALA 268 HA -0.63 0.04 0.32 -0.75 4.34 3.31 3in1A1 ALA 268 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 3in1A1 ALA 269 H -0.22 0.50 -0.18 -0.55 8.40 7.95 3in1A1 ALA 269 HA -0.42 0.02 0.35 -0.75 4.34 3.54 3in1A1 ALA 269 HB3 -0.36 0.00 0.05 -0.04 1.41 1.05 3in1A1 LEU 270 H -0.28 0.56 -0.24 -0.55 8.37 7.87 3in1A1 LEU 270 HA -0.21 0.01 0.34 -0.75 4.35 3.73 3in1A1 LEU 270 HB2 -0.18 0.15 0.10 -0.04 1.64 1.66 3in1A1 LEU 270 HB3 -0.14 0.11 0.02 -0.04 1.64 1.59 3in1A1 LEU 270 HG -0.13 0.03 -0.09 -0.04 1.64 1.41 3in1A1 LEU 270 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.54 3in1A1 LEU 270 HD23 -0.45 -0.02 -0.13 -0.04 0.89 0.25 3in1A1 LEU 271 H -0.22 0.58 -0.14 -0.55 8.37 8.04 3in1A1 LEU 271 HA -0.07 0.05 0.39 -0.75 4.35 3.96 3in1A1 LEU 271 HB2 -0.42 0.11 0.07 -0.04 1.64 1.37 3in1A1 LEU 271 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 3in1A1 LEU 271 HG -0.16 0.10 0.02 -0.04 1.64 1.55 3in1A1 LEU 271 HD13 -0.22 -0.03 -0.14 -0.04 0.93 0.49 3in1A1 LEU 271 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3in1A1 GLU 272 H -0.17 0.28 -0.55 -0.55 8.60 7.62 3in1A1 GLU 272 HA -0.02 0.09 0.60 -0.75 4.29 4.20 3in1A1 GLU 272 HB2 -0.18 -0.00 0.07 -0.04 2.09 1.94 3in1A1 GLU 272 HB3 -0.09 -0.10 0.12 -0.04 1.99 1.87 3in1A1 GLU 272 HG2 0.13 -0.04 -0.06 -0.04 2.34 2.33 3in1A1 GLU 272 HG3 -0.07 0.39 0.04 -0.04 2.34 2.66 3in1A1 GLY 273 H -0.09 0.47 -0.50 -0.55 8.43 7.76 3in1A1 GLY 273 HA2 -0.06 0.06 0.28 -0.51 4.01 3.78 3in1A1 GLY 273 HA3 -0.05 -0.01 0.40 -0.51 4.01 3.84 3in1A1 LYS 274 H -0.15 0.45 -0.13 -0.55 8.42 8.04 3in1A1 LYS 274 HA -0.10 0.04 0.44 -0.75 4.32 3.95 3in1A1 LYS 274 HB2 -0.22 0.02 -0.15 -0.04 1.87 1.48 3in1A1 LYS 274 HB3 -0.15 -0.16 -0.05 -0.04 1.79 1.39 3in1A1 LYS 274 HG2 -0.14 -0.02 -0.05 -0.04 1.46 1.20 3in1A1 LYS 274 HG3 -0.19 0.14 -0.10 -0.04 1.46 1.27 3in1A1 LYS 274 HD2 -0.34 -0.03 -0.09 -0.04 1.69 1.19 3in1A1 LYS 274 HD3 -0.17 -0.08 -0.12 -0.04 1.68 1.27 3in1A1 LYS 274 HE2 -0.18 -0.02 -0.04 -0.04 2.99 2.71 3in1A1 LYS 274 HE3 -0.34 0.07 -0.04 -0.04 2.99 2.64 3in1A1 ASN 275 H -0.08 0.04 0.14 -0.55 8.53 8.08 3in1A1 ASN 275 HA -0.04 0.24 0.52 -0.75 4.76 4.72 3in1A1 ASN 275 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 3in1A1 ASN 275 HB3 -0.04 0.12 0.12 -0.04 2.79 2.96 3in1A1 ASN 275 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 3in1A1 ASN 275 HD22 -0.04 0.10 0.05 -0.04 7.74 7.82 3in1A1 LEU 276 H -0.01 0.21 0.12 -0.55 8.37 8.14 3in1A1 LEU 276 HA -0.03 0.13 0.27 -0.75 4.35 3.97 3in1A1 LEU 276 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 3in1A1 LEU 276 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 3in1A1 LEU 276 HG 0.18 -0.03 -0.11 -0.04 1.64 1.65 3in1A1 LEU 276 HD13 0.34 0.01 -0.05 -0.04 0.93 1.19 3in1A1 LEU 276 HD23 0.09 0.02 -0.08 -0.04 0.89 0.88 3in1A1 ARG 277 H -0.02 0.09 -0.22 -0.55 8.46 7.75 3in1A1 ARG 277 HA 0.01 0.14 0.40 -0.75 4.34 4.13 3in1A1 ARG 277 HB2 -0.02 0.05 0.04 -0.04 1.90 1.94 3in1A1 ARG 277 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 3in1A1 ARG 277 HG2 -0.06 -0.02 -0.18 -0.04 1.67 1.37 3in1A1 ARG 277 HG3 -0.02 0.06 0.01 -0.04 1.67 1.67 3in1A1 ARG 277 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 3in1A1 ARG 277 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 3in1A1 GLU 278 H -0.07 0.08 -0.24 -0.55 8.60 7.82 3in1A1 GLU 278 HA -0.07 0.06 0.38 -0.75 4.29 3.89 3in1A1 GLU 278 HB2 -0.11 0.12 0.05 -0.04 2.09 2.10 3in1A1 GLU 278 HB3 -0.10 0.05 -0.02 -0.04 1.99 1.88 3in1A1 GLU 278 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 3in1A1 GLU 278 HG3 -0.06 -0.08 0.04 -0.04 2.34 2.19 3in1A1 CYS 279 H -0.21 0.52 -0.35 -0.55 8.50 7.91 3in1A1 CYS 279 HA -0.36 0.04 0.36 -0.75 4.58 3.86 3in1A1 CYS 279 HB2 -0.75 0.08 -0.03 -0.04 2.97 2.23 3in1A1 CYS 279 HB3 -1.77 -0.02 -0.07 -0.04 2.97 1.07 3in1A1 ALA 280 H -0.10 0.44 -0.32 -0.55 8.40 7.88 3in1A1 ALA 280 HA 0.22 -0.01 0.33 -0.75 4.34 4.12 3in1A1 ALA 280 HB3 0.19 0.04 0.04 -0.04 1.41 1.64 3in1A1 ARG 281 H -0.03 0.52 -0.15 -0.55 8.46 8.25 3in1A1 ARG 281 HA 0.09 0.06 0.35 -0.75 4.34 4.09 3in1A1 ARG 281 HB2 -0.08 0.05 0.11 -0.04 1.90 1.94 3in1A1 ARG 281 HB3 -0.21 -0.02 -0.03 -0.04 1.80 1.51 3in1A1 ARG 281 HG2 -0.56 0.03 -0.02 -0.04 1.67 1.08 3in1A1 ARG 281 HG3 -0.14 0.08 0.01 -0.04 1.67 1.58 3in1A1 ARG 281 HD2 -0.20 -0.03 -0.07 -0.04 3.22 2.88 3in1A1 ARG 281 HD3 -0.16 -0.05 -0.07 -0.04 3.22 2.90 3in1A1 PHE 282 H 0.08 0.59 -0.24 -0.55 8.34 8.22 3in1A1 PHE 282 HA -0.02 0.01 0.35 -0.75 4.62 4.21 3in1A1 PHE 282 HB2 -0.13 0.11 0.10 -0.04 3.15 3.19 3in1A1 PHE 282 HB3 -0.18 0.13 -0.01 -0.04 3.06 2.95 3in1A1 PHE 282 HD2 -0.08 0.11 -0.03 -0.04 7.28 7.24 3in1A1 PHE 282 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 3in1A1 PHE 282 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3in1A1 ALA 283 H -0.08 0.55 -0.35 -0.55 8.40 7.97 3in1A1 ALA 283 HA -0.26 -0.04 0.42 -0.75 4.34 3.72 3in1A1 ALA 283 HB3 -0.91 0.01 0.03 -0.04 1.41 0.51 3in1A1 ASN 284 H 0.03 0.71 -0.12 -0.55 8.53 8.61 3in1A1 ASN 284 HA 0.25 -0.05 0.38 -0.75 4.76 4.59 3in1A1 ASN 284 HB2 0.32 0.15 0.12 -0.04 2.88 3.43 3in1A1 ASN 284 HB3 0.18 -0.15 -0.01 -0.04 2.79 2.77 3in1A1 ASN 284 HD21 0.28 0.01 -0.18 -0.04 7.03 7.09 3in1A1 ASN 284 HD22 0.30 0.03 -0.24 -0.04 7.74 7.80 3in1A1 ALA 285 H 0.03 0.63 -0.26 -0.55 8.40 8.26 3in1A1 ALA 285 HA -0.11 0.00 0.42 -0.75 4.34 3.90 3in1A1 ALA 285 HB3 -0.09 0.04 0.04 -0.04 1.41 1.37 3in1A1 THR 286 H -0.22 0.57 -0.15 -0.55 8.28 7.92 3in1A1 THR 286 HA -0.17 -0.01 0.39 -0.75 4.39 3.85 3in1A1 THR 286 HB -0.14 0.09 0.12 -0.04 4.32 4.35 3in1A1 THR 286 HG23 -0.07 -0.04 -0.08 -0.04 1.22 0.99 3in1A1 ALA 287 H -0.02 0.65 -0.18 -0.55 8.40 8.31 3in1A1 ALA 287 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 3in1A1 ALA 287 HB3 0.16 -0.01 0.06 -0.04 1.41 1.59 3in1A1 ALA 288 H -0.02 0.57 -0.30 -0.55 8.40 8.10 3in1A1 ALA 288 HA -0.02 -0.05 0.35 -0.75 4.34 3.87 3in1A1 ALA 288 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 3in1A1 ILE 289 H -0.06 0.52 -0.23 -0.55 8.25 7.93 3in1A1 ILE 289 HA -0.04 0.03 0.35 -0.75 4.18 3.77 3in1A1 ILE 289 HB -0.05 0.18 0.06 -0.04 1.89 2.04 3in1A1 ILE 289 HG12 -0.05 -0.03 -0.05 -0.04 1.49 1.31 3in1A1 ILE 289 HG13 -0.07 0.19 0.04 -0.04 1.21 1.32 3in1A1 ILE 289 HG23 -0.03 -0.06 -0.39 -0.04 0.93 0.42 3in1A1 ILE 289 HD13 -0.07 0.01 -0.31 -0.04 0.88 0.47 3in1A1 SER 290 H -0.02 0.39 -0.33 -0.55 8.46 7.96 3in1A1 SER 290 HA -0.00 -0.09 0.43 -0.75 4.49 4.07 3in1A1 SER 290 HB2 0.01 0.11 0.08 -0.04 3.95 4.10 3in1A1 SER 290 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 3in1A1 VAL 291 H -0.00 0.43 -0.20 -0.55 8.24 7.92 3in1A1 VAL 291 HA 0.01 0.29 0.65 -0.75 4.13 4.32 3in1A1 VAL 291 HB 0.00 -0.19 -0.00 -0.04 2.12 1.89 3in1A1 VAL 291 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 3in1A1 VAL 291 HG23 -0.01 0.07 -0.09 -0.04 0.95 0.88 3in1A1 LEU 292 H -0.01 0.33 -0.47 -0.55 8.37 7.68 3in1A1 LEU 292 HA -0.01 0.06 0.66 -0.75 4.35 4.30 3in1A1 LEU 292 HB2 -0.01 0.22 0.10 -0.04 1.64 1.91 3in1A1 LEU 292 HB3 -0.01 -0.07 0.11 -0.04 1.64 1.63 3in1A1 LEU 292 HG -0.02 0.08 -0.06 -0.04 1.64 1.60 3in1A1 LEU 292 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 3in1A1 LEU 292 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 3in1A1 SER 293 H 0.00 0.38 -0.37 -0.55 8.46 7.92 3in1A1 SER 293 HA 0.00 0.13 0.84 -0.75 4.49 4.71 3in1A1 SER 293 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 3in1A1 SER 293 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 3in1A1 VAL 294 H 0.01 0.12 0.12 -0.55 8.24 7.94 3in1A1 VAL 294 HA 0.01 0.08 0.66 -0.75 4.13 4.13 3in1A1 VAL 294 HB 0.01 0.00 0.10 -0.04 2.12 2.20 3in1A1 VAL 294 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 3in1A1 VAL 294 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 3in1A1 GLY 295 H 0.02 0.05 0.09 -0.55 8.43 8.05 3in1A1 GLY 295 HA2 0.03 -0.06 0.34 -0.51 4.01 3.80 3in1A1 GLY 295 HA3 0.02 0.20 0.73 -0.51 4.01 4.45 3in1A1 ALA 296 H 0.02 0.08 0.07 -0.55 8.40 8.03 3in1A1 ALA 296 HA 0.02 0.35 0.43 -0.75 4.34 4.38 3in1A1 ALA 296 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 3in1A1 THR 297 H 0.02 0.06 -0.09 -0.55 8.28 7.73 3in1A1 THR 297 HA 0.02 0.25 0.83 -0.75 4.39 4.75 3in1A1 THR 297 HB 0.06 0.15 0.07 -0.04 4.32 4.55 3in1A1 THR 297 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.07 3in1A1 THR 298 H 0.02 0.15 -0.57 -0.55 8.28 7.33 3in1A1 THR 298 HA 0.03 0.09 0.33 -0.75 4.39 4.08 3in1A1 THR 298 HB 0.01 0.00 -0.12 -0.04 4.32 4.17 3in1A1 THR 298 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 3in1A1 GLY 299 H 0.01 0.17 -0.18 -0.55 8.43 7.88 3in1A1 GLY 299 HA2 -0.00 0.02 0.22 -0.51 4.01 3.75 3in1A1 GLY 299 HA3 -0.00 0.13 0.10 -0.51 4.01 3.73 3in1A1 VAL 300 H -0.00 0.10 -0.32 -0.55 8.24 7.47 3in1A1 VAL 300 HA -0.01 -0.05 0.39 -0.75 4.13 3.71 3in1A1 VAL 300 HB -0.00 0.02 0.08 -0.04 2.12 2.17 3in1A1 VAL 300 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 3in1A1 VAL 300 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.79 3in1A1 LYS 301 H -0.00 0.29 0.21 -0.55 8.42 8.36 3in1A1 LYS 301 HA 0.01 0.18 0.47 -0.75 4.32 4.22 3in1A1 LYS 301 HB2 0.00 -0.16 0.10 -0.04 1.87 1.77 3in1A1 LYS 301 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 3in1A1 LYS 301 HG2 0.01 0.08 0.00 -0.04 1.46 1.51 3in1A1 LYS 301 HG3 0.00 0.25 0.06 -0.04 1.46 1.74 3in1A1 LYS 301 HD2 0.00 -0.09 0.03 -0.04 1.69 1.59 3in1A1 LYS 301 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3in1A1 LYS 301 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 3in1A1 LYS 301 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.87 3in1A1 ASN 302 H 0.00 -0.10 -0.13 -0.55 8.53 7.76 3in1A1 ASN 302 HA 0.01 0.37 0.80 -0.75 4.76 5.19 3in1A1 ASN 302 HB2 0.01 -0.04 0.21 -0.04 2.88 3.02 3in1A1 ASN 302 HB3 0.00 0.16 -0.02 -0.04 2.79 2.89 3in1A1 ASN 302 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3in1A1 ASN 302 HD22 0.00 0.13 -0.09 -0.04 7.74 7.74 3in1A1 ARG 303 H 0.01 -0.16 0.22 -0.55 8.46 7.98 3in1A1 ARG 303 HA 0.04 0.21 0.70 -0.75 4.34 4.53 3in1A1 ARG 303 HB2 0.06 0.34 -0.02 -0.04 1.90 2.24 3in1A1 ARG 303 HB3 0.04 -0.05 0.05 -0.04 1.80 1.79 3in1A1 ARG 303 HG2 0.08 -0.10 -0.23 -0.04 1.67 1.39 3in1A1 ARG 303 HG3 0.17 -0.11 0.06 -0.04 1.67 1.75 3in1A1 ARG 303 HD2 0.13 0.28 0.10 -0.04 3.22 3.68 3in1A1 ARG 303 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 3in1A1 LYS 304 H 0.02 0.08 0.21 -0.55 8.42 8.17 3in1A1 LYS 304 HA 0.02 0.12 0.39 -0.75 4.32 4.10 3in1A1 LYS 304 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 3in1A1 LYS 304 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 3in1A1 LYS 304 HG2 0.00 0.04 -0.03 -0.04 1.46 1.44 3in1A1 LYS 304 HG3 0.00 0.01 -0.33 -0.04 1.46 1.10 3in1A1 LYS 304 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 3in1A1 LYS 304 HD3 0.01 -0.06 0.07 -0.04 1.68 1.67 3in1A1 LYS 304 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3in1A1 LYS 304 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3in1A1 LEU 305 H -0.00 0.01 -0.29 -0.55 8.37 7.54 3in1A1 LEU 305 HA -0.01 0.08 0.34 -0.75 4.35 4.01 3in1A1 LEU 305 HB2 -0.02 -0.10 -0.04 -0.04 1.64 1.45 3in1A1 LEU 305 HB3 -0.02 0.11 -0.11 -0.04 1.64 1.57 3in1A1 LEU 305 HG -0.01 0.10 0.04 -0.04 1.64 1.72 3in1A1 LEU 305 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 3in1A1 LEU 305 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.81 3in1A1 VAL 306 H -0.04 0.22 -0.30 -0.55 8.24 7.57 3in1A1 VAL 306 HA -0.11 0.09 0.40 -0.75 4.13 3.75 3in1A1 VAL 306 HB -0.13 0.14 0.10 -0.04 2.12 2.19 3in1A1 VAL 306 HG13 -0.64 -0.01 -0.20 -0.04 0.97 0.09 3in1A1 VAL 306 HG23 -0.13 -0.01 -0.05 -0.04 0.95 0.72 3in1A1 GLU 307 H 0.02 0.49 -0.05 -0.55 8.60 8.51 3in1A1 GLU 307 HA 0.08 0.04 0.37 -0.75 4.29 4.03 3in1A1 GLU 307 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 3in1A1 GLU 307 HB3 0.07 -0.02 0.03 -0.04 1.99 2.02 3in1A1 GLU 307 HG2 0.23 0.01 -0.00 -0.04 2.34 2.53 3in1A1 GLU 307 HG3 0.16 0.07 0.00 -0.04 2.34 2.53 3in1A1 GLN 308 H 0.00 0.46 -0.36 -0.55 8.47 8.02 3in1A1 GLN 308 HA 0.01 0.04 0.48 -0.75 4.36 4.14 3in1A1 GLN 308 HB2 -0.01 0.11 0.08 -0.04 2.15 2.30 3in1A1 GLN 308 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 3in1A1 GLN 308 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.29 3in1A1 GLN 308 HG3 0.01 0.45 0.04 -0.04 2.39 2.85 3in1A1 GLN 308 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 3in1A1 GLN 308 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.67 3in1A1 LEU 309 H -0.02 0.41 -0.16 -0.55 8.37 8.06 3in1A1 LEU 309 HA -0.02 0.05 0.35 -0.75 4.35 3.97 3in1A1 LEU 309 HB2 -0.05 0.12 0.19 -0.04 1.64 1.86 3in1A1 LEU 309 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.53 3in1A1 LEU 309 HG -0.05 -0.02 -0.01 -0.04 1.64 1.51 3in1A1 LEU 309 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 3in1A1 LEU 309 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 3in1A1 LEU 310 H 0.02 0.36 -0.45 -0.55 8.37 7.76 3in1A1 LEU 310 HA 0.18 0.02 0.37 -0.75 4.35 4.16 3in1A1 LEU 310 HB2 0.06 0.07 0.12 -0.04 1.64 1.86 3in1A1 LEU 310 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 3in1A1 LEU 310 HG 0.13 -0.04 -0.04 -0.04 1.64 1.64 3in1A1 LEU 310 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.95 3in1A1 LEU 310 HD23 0.16 0.01 -0.11 -0.04 0.89 0.90 3in1A1 GLU 311 H 0.04 0.37 -0.32 -0.55 8.60 8.15 3in1A1 GLU 311 HA 0.04 0.03 0.54 -0.75 4.29 4.15 3in1A1 GLU 311 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 3in1A1 GLU 311 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 3in1A1 GLU 311 HG2 0.03 0.12 0.18 -0.04 2.34 2.63 3in1A1 GLU 311 HG3 0.02 0.70 0.26 -0.04 2.34 3.28 3in1A1 GLU 312 H 0.05 0.33 -0.67 -0.55 8.60 7.76 3in1A1 GLU 312 HA 0.04 0.11 0.85 -0.75 4.29 4.53 3in1A1 GLU 312 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 3in1A1 GLU 312 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 3in1A1 GLU 312 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 3in1A1 GLU 312 HG3 0.02 0.03 -0.25 -0.04 2.34 2.10 3in1A1 TYR 313 H 0.17 0.24 -0.23 -0.55 8.29 7.92 3in1A1 TYR 313 HA -0.00 0.03 0.32 -0.75 4.56 4.16 3in1A1 TYR 313 HB2 0.00 0.15 0.14 -0.04 3.06 3.31 3in1A1 TYR 313 HB3 0.01 -0.06 -0.04 -0.04 2.98 2.85 3in1A1 TYR 313 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.98 3in1A1 TYR 313 HE2 0.01 0.16 -0.13 -0.04 6.85 6.85 3in1A1 GLU 314 H 0.11 0.01 -0.61 -0.55 8.60 7.57 3in1A1 GLU 314 HA 0.09 0.15 0.54 -0.75 4.29 4.31 3in1A1 GLU 314 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 3in1A1 GLU 314 HB3 0.05 -0.01 0.03 -0.04 1.99 2.01 3in1A1 GLU 314 HG2 0.09 0.01 -0.07 -0.04 2.34 2.32 3in1A1 GLU 314 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.31