============================================================================= 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 19 1.000 2.456-104.950 -32.752 -99.200 -91.000 TYR 26 0.840 15.963 -99.810 -14.677 -99.200 -91.000 PHE 39 1.000 13.491-106.110 -27.703 -99.200 -91.000 TYR 43 0.840 6.736 -97.292 -21.418 -99.200 -91.000 HIS 54 0.900 13.606 -88.975 -7.562 -99.200 -91.000 TYR 91 0.840 5.781 -84.569 -15.497 -99.200 -91.000 TYR 104 0.840 8.815 -86.077 -22.044 -99.200 -91.000 PHE 112 1.000 4.295 -85.694 -25.261 -99.200 -91.000 HIS 113 0.900 2.556 -93.040 -21.160 -99.200 -91.000 HIS 125 0.900 -1.582-103.101 -14.757 -99.200 -91.000 TYR 137 0.840 -7.533 -87.513 -20.813 -99.200 -91.000 HIS 167 0.900 -14.960 -92.206 -13.438 -99.200 -91.000 TYR 169 0.840 -15.127-100.777 -23.166 -99.200 -91.000 PHE 188 1.000 -1.103 -96.483 -21.909 -99.200 -91.000 TRP 208 1.040 -6.691 -92.374 -32.685 -99.200 -91.000 TRP6 208 1.020 -7.073 -91.986 -30.386 -99.200 -91.000 HIS 217 0.900 3.005-112.187 -13.404 -99.200 -91.000 PHE 233 1.000 -4.369-103.901 -28.095 -99.200 -91.000 PHE 238 1.000 6.319-106.559 -24.118 -99.200 -91.000 PHE 240 1.000 6.835-102.522 -13.812 -99.200 -91.000 PHE 275 1.000 34.171 -99.405 -17.261 -99.200 -91.000 PHE 295 1.000 39.827 -92.985 -23.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fa3H1 PRO 2 HA 0.00 -0.10 0.24 -0.51 4.44 4.07 3fa3H1 PRO 2 HB2 0.00 -0.03 0.04 -0.04 2.28 2.26 3fa3H1 PRO 2 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 3fa3H1 PRO 2 HG2 0.00 -0.02 0.02 -0.04 2.03 2.00 3fa3H1 PRO 2 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 3fa3H1 PRO 2 HD2 0.00 -0.02 0.02 -0.04 3.68 3.64 3fa3H1 PRO 2 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 3fa3H1 MET 3 H 0.00 0.08 0.09 -0.55 8.47 8.10 3fa3H1 MET 3 HA 0.00 0.06 0.53 -0.75 4.52 4.36 3fa3H1 MET 3 HB2 0.00 -0.04 0.16 -0.04 2.15 2.22 3fa3H1 MET 3 HB3 0.00 0.12 -0.03 -0.04 2.03 2.08 3fa3H1 MET 3 HG2 -0.00 0.02 0.06 -0.04 2.63 2.68 3fa3H1 MET 3 HG3 0.00 -0.05 0.03 -0.04 2.56 2.49 3fa3H1 MET 3 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 3fa3H1 VAL 4 H 0.00 0.10 0.22 -0.55 8.24 8.01 3fa3H1 VAL 4 HA 0.01 0.14 0.50 -0.75 4.13 4.03 3fa3H1 VAL 4 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 3fa3H1 VAL 4 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 3fa3H1 VAL 4 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 3fa3H1 THR 5 H 0.01 0.17 0.15 -0.55 8.28 8.07 3fa3H1 THR 5 HA 0.01 0.25 0.62 -0.75 4.39 4.50 3fa3H1 THR 5 HB 0.01 0.19 -0.08 -0.04 4.32 4.41 3fa3H1 THR 5 HG23 0.02 -0.05 0.02 -0.04 1.22 1.18 3fa3H1 ALA 6 H 0.01 0.44 0.14 -0.55 8.40 8.44 3fa3H1 ALA 6 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 3fa3H1 ALA 6 HB3 0.01 0.07 0.01 -0.04 1.41 1.47 3fa3H1 ALA 7 H 0.03 0.15 -0.47 -0.55 8.40 7.56 3fa3H1 ALA 7 HA 0.05 0.14 0.46 -0.75 4.34 4.24 3fa3H1 ALA 7 HB3 0.05 0.07 -0.19 -0.04 1.41 1.30 3fa3H1 THR 8 H 0.03 0.43 -0.14 -0.55 8.28 8.05 3fa3H1 THR 8 HA 0.03 0.08 0.40 -0.75 4.39 4.14 3fa3H1 THR 8 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 3fa3H1 THR 8 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 3fa3H1 SER 9 H 0.02 0.18 -0.06 -0.55 8.46 8.05 3fa3H1 SER 9 HA 0.02 0.00 0.28 -0.75 4.49 4.03 3fa3H1 SER 9 HB2 0.01 0.09 0.01 -0.04 3.95 4.02 3fa3H1 SER 9 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 3fa3H1 LEU 10 H 0.02 0.65 -0.05 -0.55 8.37 8.45 3fa3H1 LEU 10 HA 0.01 0.04 0.73 -0.75 4.35 4.37 3fa3H1 LEU 10 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 3fa3H1 LEU 10 HB3 0.02 0.13 0.09 -0.04 1.64 1.84 3fa3H1 LEU 10 HG 0.00 0.04 -0.37 -0.04 1.64 1.27 3fa3H1 LEU 10 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 3fa3H1 LEU 10 HD23 0.02 0.01 -0.20 -0.04 0.89 0.67 3fa3H1 ARG 11 H 0.03 0.75 -0.03 -0.55 8.46 8.65 3fa3H1 ARG 11 HA 0.02 -0.01 0.55 -0.75 4.34 4.15 3fa3H1 ARG 11 HB2 0.04 0.21 0.22 -0.04 1.90 2.32 3fa3H1 ARG 11 HB3 0.03 0.02 0.27 -0.04 1.80 2.08 3fa3H1 ARG 11 HG2 0.03 -0.05 -0.11 -0.04 1.67 1.50 3fa3H1 ARG 11 HG3 0.03 -0.04 0.04 -0.04 1.67 1.67 3fa3H1 ARG 11 HD2 0.04 0.14 0.05 -0.04 3.22 3.40 3fa3H1 ARG 11 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 3fa3H1 ARG 12 H 0.02 0.68 0.04 -0.55 8.46 8.65 3fa3H1 ARG 12 HA 0.02 0.01 0.48 -0.75 4.34 4.10 3fa3H1 ARG 12 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 3fa3H1 ARG 12 HB3 0.02 0.07 0.12 -0.04 1.80 1.97 3fa3H1 ARG 12 HG2 0.02 0.03 -0.15 -0.04 1.67 1.53 3fa3H1 ARG 12 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 3fa3H1 ARG 12 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3fa3H1 ARG 12 HD3 0.01 -0.04 0.00 -0.04 3.22 3.16 3fa3H1 ALA 13 H 0.01 0.29 -0.43 -0.55 8.40 7.72 3fa3H1 ALA 13 HA 0.02 -0.01 0.59 -0.75 4.34 4.18 3fa3H1 ALA 13 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3fa3H1 LEU 14 H 0.01 0.67 0.07 -0.55 8.37 8.56 3fa3H1 LEU 14 HA -0.00 0.10 0.40 -0.75 4.35 4.10 3fa3H1 LEU 14 HB2 -0.00 0.08 0.09 -0.04 1.64 1.77 3fa3H1 LEU 14 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 3fa3H1 LEU 14 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 3fa3H1 LEU 14 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 3fa3H1 LEU 14 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3fa3H1 GLU 15 H 0.02 0.18 -0.65 -0.55 8.60 7.60 3fa3H1 GLU 15 HA 0.04 0.12 0.83 -0.75 4.29 4.52 3fa3H1 GLU 15 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 3fa3H1 GLU 15 HB3 0.03 -0.11 0.02 -0.04 1.99 1.89 3fa3H1 GLU 15 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 3fa3H1 GLU 15 HG3 0.03 0.11 -0.07 -0.04 2.34 2.37 3fa3H1 ASN 16 H 0.02 0.27 -0.04 -0.55 8.53 8.23 3fa3H1 ASN 16 HA 0.03 0.03 0.63 -0.75 4.76 4.69 3fa3H1 ASN 16 HB2 0.02 0.03 0.22 -0.04 2.88 3.11 3fa3H1 ASN 16 HB3 0.03 0.13 0.35 -0.04 2.79 3.26 3fa3H1 ASN 16 HD21 0.02 -0.05 0.05 -0.04 7.03 7.00 3fa3H1 ASN 16 HD22 0.02 0.05 0.08 -0.04 7.74 7.85 3fa3H1 PRO 17 HA 0.04 0.14 0.37 -0.51 4.44 4.48 3fa3H1 PRO 17 HB2 0.02 -0.09 0.02 -0.04 2.28 2.18 3fa3H1 PRO 17 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 3fa3H1 PRO 17 HG2 0.02 -0.06 0.12 -0.04 2.03 2.07 3fa3H1 PRO 17 HG3 0.03 0.09 0.14 -0.04 2.03 2.24 3fa3H1 PRO 17 HD2 0.02 -0.05 0.31 -0.04 3.68 3.92 3fa3H1 PRO 17 HD3 0.03 0.59 0.42 -0.04 3.65 4.64 3fa3H1 ASP 18 H 0.03 -0.04 -0.27 -0.55 8.40 7.57 3fa3H1 ASP 18 HA 0.04 0.15 0.73 -0.75 4.63 4.80 3fa3H1 ASP 18 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 3fa3H1 ASP 18 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 3fa3H1 SER 19 H 0.05 0.07 0.01 -0.55 8.46 8.04 3fa3H1 SER 19 HA 0.08 -0.14 0.29 -0.75 4.49 3.97 3fa3H1 SER 19 HB2 0.04 0.42 0.17 -0.04 3.95 4.53 3fa3H1 SER 19 HB3 0.04 -0.08 0.00 -0.04 3.93 3.84 3fa3H1 PHE 20 H 0.18 0.03 0.21 -0.55 8.34 8.20 3fa3H1 PHE 20 HA 0.00 0.35 0.91 -0.75 4.62 5.13 3fa3H1 PHE 20 HB2 0.02 0.22 0.03 -0.04 3.15 3.38 3fa3H1 PHE 20 HB3 0.02 -0.15 0.13 -0.04 3.06 3.02 3fa3H1 PHE 20 HD2 0.03 0.09 -0.05 -0.04 7.28 7.30 3fa3H1 PHE 20 HE2 0.05 -0.08 -0.45 -0.04 7.38 6.86 3fa3H1 PHE 20 HZ -0.02 -0.18 -0.28 -0.04 7.32 6.80 3fa3H1 ILE 21 H -0.60 0.89 0.29 -0.55 8.25 8.28 3fa3H1 ILE 21 HA -0.18 0.16 0.75 -0.75 4.18 4.15 3fa3H1 ILE 21 HB -0.22 0.06 0.12 -0.04 1.89 1.81 3fa3H1 ILE 21 HG12 -0.06 0.00 -0.10 -0.04 1.49 1.29 3fa3H1 ILE 21 HG13 -0.07 0.01 -0.33 -0.04 1.21 0.78 3fa3H1 ILE 21 HG23 -0.12 -0.03 -0.27 -0.04 0.93 0.47 3fa3H1 ILE 21 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 3fa3H1 VAL 22 H -0.08 0.25 0.20 -0.55 8.24 8.06 3fa3H1 VAL 22 HA -0.16 0.13 0.90 -0.75 4.13 4.25 3fa3H1 VAL 22 HB 0.17 0.03 0.18 -0.04 2.12 2.46 3fa3H1 VAL 22 HG13 0.35 -0.02 -0.11 -0.04 0.97 1.14 3fa3H1 VAL 22 HG23 0.19 0.02 -0.12 -0.04 0.95 1.00 3fa3H1 ALA 23 H -0.16 0.44 0.12 -0.55 8.40 8.25 3fa3H1 ALA 23 HA -0.03 0.47 0.73 -0.75 4.34 4.75 3fa3H1 ALA 23 HB3 -0.07 -0.01 -0.37 -0.04 1.41 0.92 3fa3H1 PRO 24 HA 0.15 -0.05 0.52 -0.51 4.44 4.55 3fa3H1 PRO 24 HB2 -0.24 0.02 -0.10 -0.04 2.28 1.91 3fa3H1 PRO 24 HB3 -0.32 0.00 0.11 -0.04 2.02 1.76 3fa3H1 PRO 24 HG2 -1.41 0.11 0.09 -0.04 2.03 0.78 3fa3H1 PRO 24 HG3 -1.43 0.03 0.03 -0.04 2.03 0.62 3fa3H1 PRO 24 HD2 -0.18 0.16 0.36 -0.04 3.68 3.97 3fa3H1 PRO 24 HD3 -0.21 0.35 0.28 -0.04 3.65 4.04 3fa3H1 GLY 25 H 0.09 0.17 0.25 -0.55 8.43 8.40 3fa3H1 GLY 25 HA2 0.13 0.35 0.55 -0.51 4.01 4.53 3fa3H1 GLY 25 HA3 0.12 -0.05 0.21 -0.51 4.01 3.79 3fa3H1 VAL 26 H -0.02 0.92 0.50 -0.55 8.24 9.09 3fa3H1 VAL 26 HA 0.07 0.05 0.87 -0.75 4.13 4.36 3fa3H1 VAL 26 HB -0.12 -0.23 -0.13 -0.04 2.12 1.60 3fa3H1 VAL 26 HG13 -0.03 0.06 -0.24 -0.04 0.97 0.72 3fa3H1 VAL 26 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 3fa3H1 TYR 27 H -0.34 0.02 0.17 -0.55 8.29 7.59 3fa3H1 TYR 27 HA -0.06 0.23 0.86 -0.75 4.56 4.84 3fa3H1 TYR 27 HB2 0.00 0.09 -0.19 -0.04 3.06 2.92 3fa3H1 TYR 27 HB3 0.01 -0.08 -0.21 -0.04 2.98 2.66 3fa3H1 TYR 27 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 3fa3H1 TYR 27 HE2 0.02 0.05 -0.15 -0.04 6.85 6.73 3fa3H1 ASP 28 H -0.30 0.12 0.12 -0.55 8.40 7.79 3fa3H1 ASP 28 HA -0.11 0.22 0.40 -0.75 4.63 4.38 3fa3H1 ASP 28 HB2 -0.10 0.09 0.19 -0.04 2.71 2.86 3fa3H1 ASP 28 HB3 -0.15 0.22 -0.38 -0.04 2.70 2.36 3fa3H1 GLY 29 H -0.11 0.21 0.14 -0.55 8.43 8.13 3fa3H1 GLY 29 HA2 -0.08 0.19 0.41 -0.51 4.01 4.02 3fa3H1 GLY 29 HA3 -0.06 0.14 0.32 -0.51 4.01 3.90 3fa3H1 LEU 30 H -0.12 0.06 -0.02 -0.55 8.37 7.75 3fa3H1 LEU 30 HA -0.05 0.21 0.30 -0.75 4.35 4.05 3fa3H1 LEU 30 HB2 -0.10 -0.11 0.11 -0.04 1.64 1.50 3fa3H1 LEU 30 HB3 -0.06 0.06 -0.11 -0.04 1.64 1.49 3fa3H1 LEU 30 HG -0.02 0.01 0.00 -0.04 1.64 1.59 3fa3H1 LEU 30 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 3fa3H1 LEU 30 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 3fa3H1 SER 31 H -0.29 0.03 -0.14 -0.55 8.46 7.51 3fa3H1 SER 31 HA -0.08 0.11 0.32 -0.75 4.49 4.09 3fa3H1 SER 31 HB2 -0.15 0.05 0.08 -0.04 3.95 3.89 3fa3H1 SER 31 HB3 -0.38 0.08 0.07 -0.04 3.93 3.66 3fa3H1 ALA 32 H -0.16 0.22 -0.44 -0.55 8.40 7.48 3fa3H1 ALA 32 HA -0.05 0.02 0.50 -0.75 4.34 4.06 3fa3H1 ALA 32 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 3fa3H1 ARG 33 H -0.05 0.53 0.00 -0.55 8.46 8.39 3fa3H1 ARG 33 HA -0.01 0.04 0.46 -0.75 4.34 4.08 3fa3H1 ARG 33 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.99 3fa3H1 ARG 33 HB3 -0.01 0.18 0.13 -0.04 1.80 2.06 3fa3H1 ARG 33 HG2 -0.03 0.01 0.12 -0.04 1.67 1.73 3fa3H1 ARG 33 HG3 -0.01 -0.12 0.05 -0.04 1.67 1.54 3fa3H1 ARG 33 HD2 -0.01 0.26 0.24 -0.04 3.22 3.67 3fa3H1 ARG 33 HD3 -0.01 -0.05 0.08 -0.04 3.22 3.19 3fa3H1 VAL 34 H -0.01 0.36 -0.30 -0.55 8.24 7.74 3fa3H1 VAL 34 HA 0.02 0.13 0.53 -0.75 4.13 4.05 3fa3H1 VAL 34 HB 0.01 0.01 0.12 -0.04 2.12 2.21 3fa3H1 VAL 34 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.80 3fa3H1 VAL 34 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 3fa3H1 ALA 35 H 0.03 0.41 -0.01 -0.55 8.40 8.28 3fa3H1 ALA 35 HA 0.19 -0.02 0.36 -0.75 4.34 4.13 3fa3H1 ALA 35 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3fa3H1 LEU 36 H 0.05 0.37 -0.42 -0.55 8.37 7.82 3fa3H1 LEU 36 HA 0.08 0.11 0.41 -0.75 4.35 4.20 3fa3H1 LEU 36 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 3fa3H1 LEU 36 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 3fa3H1 LEU 36 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 3fa3H1 LEU 36 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 3fa3H1 LEU 36 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 3fa3H1 SER 37 H 0.03 0.56 0.04 -0.55 8.46 8.55 3fa3H1 SER 37 HA 0.01 0.03 0.64 -0.75 4.49 4.42 3fa3H1 SER 37 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 3fa3H1 SER 37 HB3 0.01 -0.09 0.13 -0.04 3.93 3.93 3fa3H1 ALA 38 H 0.08 0.41 -0.47 -0.55 8.40 7.87 3fa3H1 ALA 38 HA -0.01 0.10 0.69 -0.75 4.34 4.36 3fa3H1 ALA 38 HB3 0.12 -0.03 0.10 -0.04 1.41 1.56 3fa3H1 GLY 39 H 0.00 0.49 -0.34 -0.55 8.43 8.03 3fa3H1 GLY 39 HA2 -0.05 0.06 0.26 -0.51 4.01 3.76 3fa3H1 GLY 39 HA3 -0.15 0.01 0.27 -0.51 4.01 3.63 3fa3H1 PHE 40 H -0.01 0.17 -0.17 -0.55 8.34 7.78 3fa3H1 PHE 40 HA 0.02 0.00 0.70 -0.75 4.62 4.59 3fa3H1 PHE 40 HB2 0.02 0.06 0.09 -0.04 3.15 3.29 3fa3H1 PHE 40 HB3 0.03 0.07 0.18 -0.04 3.06 3.30 3fa3H1 PHE 40 HD2 0.04 0.15 0.08 -0.04 7.28 7.50 3fa3H1 PHE 40 HE2 0.03 -0.06 -0.01 -0.04 7.38 7.31 3fa3H1 PHE 40 HZ -0.01 -0.07 0.00 -0.04 7.32 7.20 3fa3H1 ASP 41 H 0.16 0.10 0.27 -0.55 8.40 8.38 3fa3H1 ASP 41 HA 0.06 0.19 0.80 -0.75 4.63 4.92 3fa3H1 ASP 41 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 3fa3H1 ASP 41 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 3fa3H1 ALA 42 H 0.14 0.19 0.06 -0.55 8.40 8.24 3fa3H1 ALA 42 HA 0.03 0.28 0.34 -0.75 4.34 4.23 3fa3H1 ALA 42 HB3 0.00 0.02 -0.06 -0.04 1.41 1.34 3fa3H1 LEU 43 H 0.02 0.50 0.28 -0.55 8.37 8.63 3fa3H1 LEU 43 HA 0.00 0.19 1.04 -0.75 4.35 4.83 3fa3H1 LEU 43 HB2 -0.01 -0.02 -0.06 -0.04 1.64 1.51 3fa3H1 LEU 43 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 3fa3H1 LEU 43 HG 0.02 0.03 -0.41 -0.04 1.64 1.25 3fa3H1 LEU 43 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 3fa3H1 LEU 43 HD23 0.03 0.05 -0.17 -0.04 0.89 0.76 3fa3H1 TYR 44 H 0.07 0.74 0.14 -0.55 8.29 8.69 3fa3H1 TYR 44 HA -0.03 0.45 1.11 -0.75 4.56 5.34 3fa3H1 TYR 44 HB2 -0.08 0.08 -0.15 -0.04 3.06 2.88 3fa3H1 TYR 44 HB3 -0.08 0.01 -0.21 -0.04 2.98 2.65 3fa3H1 TYR 44 HD2 -0.02 0.01 -0.27 -0.04 7.15 6.83 3fa3H1 TYR 44 HE2 0.11 -0.10 -0.14 -0.04 6.85 6.68 3fa3H1 MET 45 H -0.22 0.67 0.20 -0.55 8.47 8.57 3fa3H1 MET 45 HA -0.21 0.35 0.82 -0.75 4.52 4.73 3fa3H1 MET 45 HB2 -0.15 0.11 0.04 -0.04 2.15 2.11 3fa3H1 MET 45 HB3 -0.21 -0.15 0.23 -0.04 2.03 1.86 3fa3H1 MET 45 HG2 -0.13 0.03 -0.18 -0.04 2.63 2.31 3fa3H1 MET 45 HG3 -0.11 0.02 -0.10 -0.04 2.56 2.32 3fa3H1 MET 45 HE3 -0.08 -0.04 -0.06 -0.04 2.10 1.88 3fa3H1 THR 46 H -0.26 0.47 0.16 -0.55 8.28 8.10 3fa3H1 THR 46 HA -0.55 0.07 0.61 -0.75 4.39 3.75 3fa3H1 THR 46 HB -0.10 0.08 0.13 -0.04 4.32 4.39 3fa3H1 THR 46 HG23 0.01 0.10 0.02 -0.04 1.22 1.31 3fa3H1 GLY 47 H 0.03 0.15 0.22 -0.55 8.43 8.29 3fa3H1 GLY 47 HA2 0.06 0.22 0.61 -0.51 4.01 4.40 3fa3H1 GLY 47 HA3 0.10 0.05 0.31 -0.51 4.01 3.96 3fa3H1 ALA 48 H 0.11 0.10 0.03 -0.55 8.40 8.09 3fa3H1 ALA 48 HA 0.13 0.06 0.37 -0.75 4.34 4.15 3fa3H1 ALA 48 HB3 0.26 0.02 0.07 -0.04 1.41 1.72 3fa3H1 GLY 49 H 0.09 0.01 -0.30 -0.55 8.43 7.69 3fa3H1 GLY 49 HA2 0.03 0.09 0.35 -0.51 4.01 3.96 3fa3H1 GLY 49 HA3 0.09 0.08 0.21 -0.51 4.01 3.88 3fa3H1 THR 50 H 0.06 0.26 -0.51 -0.55 8.28 7.54 3fa3H1 THR 50 HA 0.08 0.16 0.32 -0.75 4.39 4.19 3fa3H1 THR 50 HB 0.05 0.04 0.21 -0.04 4.32 4.58 3fa3H1 THR 50 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.06 3fa3H1 ALA 51 H 0.09 0.43 -0.26 -0.55 8.40 8.10 3fa3H1 ALA 51 HA 0.15 -0.04 0.21 -0.75 4.34 3.90 3fa3H1 ALA 51 HB3 0.11 0.00 -0.07 -0.04 1.41 1.41 3fa3H1 ALA 52 H 0.04 0.33 -0.35 -0.55 8.40 7.87 3fa3H1 ALA 52 HA 0.02 0.11 0.46 -0.75 4.34 4.18 3fa3H1 ALA 52 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.37 3fa3H1 SER 53 H 0.03 0.49 0.01 -0.55 8.46 8.44 3fa3H1 SER 53 HA 0.06 0.08 0.46 -0.75 4.49 4.34 3fa3H1 SER 53 HB2 0.35 -0.06 0.11 -0.04 3.95 4.31 3fa3H1 SER 53 HB3 0.16 0.10 0.16 -0.04 3.93 4.30 3fa3H1 VAL 54 H -0.02 0.73 0.13 -0.55 8.24 8.53 3fa3H1 VAL 54 HA -0.10 0.07 0.29 -0.75 4.13 3.65 3fa3H1 VAL 54 HB -0.23 0.02 0.09 -0.04 2.12 1.96 3fa3H1 VAL 54 HG13 -0.71 -0.01 -0.21 -0.04 0.97 -0.00 3fa3H1 VAL 54 HG23 -0.09 -0.01 0.04 -0.04 0.95 0.85 3fa3H1 HIS 55 H -0.04 0.14 -0.05 -0.55 8.41 7.91 3fa3H1 HIS 55 HA 0.02 0.26 0.98 -0.75 4.63 5.13 3fa3H1 HIS 55 HB2 0.02 0.01 0.01 -0.04 3.26 3.27 3fa3H1 HIS 55 HB3 0.02 0.01 0.04 -0.04 3.20 3.23 3fa3H1 HIS 55 HD2 0.03 -0.10 -0.14 -0.04 6.97 6.71 3fa3H1 HIS 55 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 3fa3H1 GLY 56 H 0.05 0.06 -0.33 -0.55 8.43 7.66 3fa3H1 GLY 56 HA2 0.02 0.31 0.48 -0.51 4.01 4.31 3fa3H1 GLY 56 HA3 0.04 0.02 0.53 -0.51 4.01 4.08 3fa3H1 GLN 57 H 0.07 0.47 0.12 -0.55 8.47 8.58 3fa3H1 GLN 57 HA 0.03 0.16 0.67 -0.75 4.36 4.46 3fa3H1 GLN 57 HB2 0.10 0.08 -0.36 -0.04 2.15 1.93 3fa3H1 GLN 57 HB3 0.08 -0.10 -0.13 -0.04 2.02 1.83 3fa3H1 GLN 57 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.28 3fa3H1 GLN 57 HG3 0.02 -0.10 0.04 -0.04 2.39 2.31 3fa3H1 GLN 57 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 3fa3H1 GLN 57 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 3fa3H1 ALA 58 H 0.03 0.15 0.08 -0.55 8.40 8.12 3fa3H1 ALA 58 HA 0.03 0.12 0.54 -0.75 4.34 4.28 3fa3H1 ALA 58 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3fa3H1 ASP 59 H 0.06 0.16 0.09 -0.55 8.40 8.17 3fa3H1 ASP 59 HA 0.09 0.01 0.24 -0.75 4.63 4.21 3fa3H1 ASP 59 HB2 0.13 0.02 0.17 -0.04 2.71 2.99 3fa3H1 ASP 59 HB3 0.11 0.00 0.27 -0.04 2.70 3.04 3fa3H1 LEU 60 H 0.06 0.23 0.37 -0.55 8.37 8.49 3fa3H1 LEU 60 HA 0.04 0.32 1.00 -0.75 4.35 4.96 3fa3H1 LEU 60 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 3fa3H1 LEU 60 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 3fa3H1 LEU 60 HG 0.03 -0.22 -0.78 -0.04 1.64 0.64 3fa3H1 LEU 60 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 3fa3H1 LEU 60 HD23 0.03 0.05 -0.03 -0.04 0.89 0.89 3fa3H1 GLY 61 H 0.07 -0.06 -0.04 -0.55 8.43 7.85 3fa3H1 GLY 61 HA2 0.09 -0.06 0.31 -0.51 4.01 3.83 3fa3H1 GLY 61 HA3 0.05 0.14 0.51 -0.51 4.01 4.20 3fa3H1 ILE 62 H 0.05 -0.05 -0.21 -0.55 8.25 7.49 3fa3H1 ILE 62 HA -0.02 0.18 0.51 -0.75 4.18 4.09 3fa3H1 ILE 62 HB 0.01 -0.07 -0.07 -0.04 1.89 1.72 3fa3H1 ILE 62 HG12 0.02 -0.17 -0.16 -0.04 1.49 1.14 3fa3H1 ILE 62 HG13 0.02 0.09 -0.02 -0.04 1.21 1.25 3fa3H1 ILE 62 HG23 -0.23 0.02 -0.04 -0.04 0.93 0.63 3fa3H1 ILE 62 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 3fa3H1 CYS 63 H 0.11 -0.10 -0.16 -0.55 8.50 7.80 3fa3H1 CYS 63 HA 0.19 0.10 0.43 -0.75 4.58 4.55 3fa3H1 CYS 63 HB2 0.17 -0.09 0.03 -0.04 2.97 3.03 3fa3H1 CYS 63 HB3 0.13 0.05 -0.11 -0.04 2.97 3.00 3fa3H1 THR 64 H 0.09 0.08 0.18 -0.55 8.28 8.08 3fa3H1 THR 64 HA 0.01 0.21 0.51 -0.75 4.39 4.38 3fa3H1 THR 64 HB 0.04 0.08 0.17 -0.04 4.32 4.57 3fa3H1 THR 64 HG23 -0.03 -0.18 -0.02 -0.04 1.22 0.95 3fa3H1 LEU 65 H -0.23 0.25 0.14 -0.55 8.37 7.99 3fa3H1 LEU 65 HA -1.11 0.07 0.42 -0.75 4.35 2.98 3fa3H1 LEU 65 HB2 -0.29 0.07 0.11 -0.04 1.64 1.49 3fa3H1 LEU 65 HB3 -0.14 -0.02 0.13 -0.04 1.64 1.57 3fa3H1 LEU 65 HG -0.10 0.01 -0.35 -0.04 1.64 1.15 3fa3H1 LEU 65 HD13 -0.13 -0.01 0.00 -0.04 0.93 0.76 3fa3H1 LEU 65 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 3fa3H1 ASN 66 H -0.10 0.10 -0.17 -0.55 8.53 7.81 3fa3H1 ASN 66 HA -0.06 0.13 0.29 -0.75 4.76 4.37 3fa3H1 ASN 66 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.76 3fa3H1 ASN 66 HB3 -0.03 0.09 0.01 -0.04 2.79 2.82 3fa3H1 ASN 66 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 3fa3H1 ASN 66 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 3fa3H1 ASP 67 H -0.05 -0.00 -0.37 -0.55 8.40 7.43 3fa3H1 ASP 67 HA -0.02 0.13 0.36 -0.75 4.63 4.35 3fa3H1 ASP 67 HB2 0.05 -0.04 0.13 -0.04 2.71 2.82 3fa3H1 ASP 67 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 3fa3H1 MET 68 H -0.08 0.49 -0.11 -0.55 8.47 8.22 3fa3H1 MET 68 HA -0.02 -0.00 0.34 -0.75 4.52 4.09 3fa3H1 MET 68 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 3fa3H1 MET 68 HB3 0.12 0.07 0.01 -0.04 2.03 2.19 3fa3H1 MET 68 HG2 0.04 -0.08 -0.09 -0.04 2.63 2.46 3fa3H1 MET 68 HG3 0.18 0.01 -0.16 -0.04 2.56 2.54 3fa3H1 MET 68 HE3 0.16 -0.03 -0.12 -0.04 2.10 2.07 3fa3H1 ARG 69 H -0.04 0.75 -0.02 -0.55 8.46 8.59 3fa3H1 ARG 69 HA -0.16 0.02 0.30 -0.75 4.34 3.75 3fa3H1 ARG 69 HB2 0.07 -0.01 0.03 -0.04 1.90 1.95 3fa3H1 ARG 69 HB3 -0.03 0.00 0.01 -0.04 1.80 1.74 3fa3H1 ARG 69 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.49 3fa3H1 ARG 69 HG3 0.04 -0.03 -0.13 -0.04 1.67 1.52 3fa3H1 ARG 69 HD2 -0.02 -0.04 -0.15 -0.04 3.22 2.96 3fa3H1 ARG 69 HD3 -0.05 0.03 -0.71 -0.04 3.22 2.46 3fa3H1 ALA 70 H -0.06 0.49 -0.26 -0.55 8.40 8.02 3fa3H1 ALA 70 HA -0.06 0.06 0.50 -0.75 4.34 4.09 3fa3H1 ALA 70 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 3fa3H1 ASN 71 H -0.08 0.50 -0.09 -0.55 8.53 8.32 3fa3H1 ASN 71 HA -0.07 0.02 0.37 -0.75 4.76 4.32 3fa3H1 ASN 71 HB2 -0.06 0.09 0.13 -0.04 2.88 3.00 3fa3H1 ASN 71 HB3 -0.07 -0.01 0.11 -0.04 2.79 2.78 3fa3H1 ASN 71 HD21 -0.03 -0.02 -0.26 -0.04 7.03 6.68 3fa3H1 ASN 71 HD22 -0.04 -0.02 -0.10 -0.04 7.74 7.54 3fa3H1 ALA 72 H -0.16 0.78 0.04 -0.55 8.40 8.51 3fa3H1 ALA 72 HA -0.18 -0.06 0.42 -0.75 4.34 3.76 3fa3H1 ALA 72 HB3 -0.44 0.01 -0.00 -0.04 1.41 0.94 3fa3H1 GLU 73 H -0.15 0.41 -0.54 -0.55 8.60 7.77 3fa3H1 GLU 73 HA -0.13 0.08 0.24 -0.75 4.29 3.73 3fa3H1 GLU 73 HB2 -0.10 0.06 0.14 -0.04 2.09 2.15 3fa3H1 GLU 73 HB3 -0.08 0.07 0.20 -0.04 1.99 2.14 3fa3H1 GLU 73 HG2 -0.05 -0.06 -0.24 -0.04 2.34 1.94 3fa3H1 GLU 73 HG3 -0.06 0.19 0.13 -0.04 2.34 2.56 3fa3H1 MET 74 H -0.08 0.43 -0.13 -0.55 8.47 8.13 3fa3H1 MET 74 HA -0.05 0.08 0.23 -0.75 4.52 4.03 3fa3H1 MET 74 HB2 -0.05 -0.04 0.04 -0.04 2.15 2.07 3fa3H1 MET 74 HB3 -0.06 0.11 0.12 -0.04 2.03 2.16 3fa3H1 MET 74 HG2 -0.06 -0.07 -0.01 -0.04 2.63 2.46 3fa3H1 MET 74 HG3 -0.07 0.10 0.05 -0.04 2.56 2.61 3fa3H1 MET 74 HE3 -0.07 -0.03 -0.27 -0.04 2.10 1.68 3fa3H1 ILE 75 H -0.08 0.41 -0.25 -0.55 8.25 7.78 3fa3H1 ILE 75 HA -0.06 -0.00 0.45 -0.75 4.18 3.81 3fa3H1 ILE 75 HB -0.10 0.14 0.02 -0.04 1.89 1.91 3fa3H1 ILE 75 HG12 -0.09 -0.03 -0.10 -0.04 1.49 1.24 3fa3H1 ILE 75 HG13 -0.08 0.10 -0.06 -0.04 1.21 1.13 3fa3H1 ILE 75 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 3fa3H1 ILE 75 HD13 -0.09 -0.06 -0.22 -0.04 0.88 0.46 3fa3H1 SER 76 H -0.08 0.40 -0.48 -0.55 8.46 7.75 3fa3H1 SER 76 HA -0.04 0.03 0.52 -0.75 4.49 4.25 3fa3H1 SER 76 HB2 -0.07 0.26 0.03 -0.04 3.95 4.14 3fa3H1 SER 76 HB3 -0.04 0.06 -0.10 -0.04 3.93 3.81 3fa3H1 ASN 77 H -0.04 0.26 -0.25 -0.55 8.53 7.95 3fa3H1 ASN 77 HA -0.02 0.16 0.52 -0.75 4.76 4.65 3fa3H1 ASN 77 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.83 3fa3H1 ASN 77 HB3 -0.02 -0.06 0.11 -0.04 2.79 2.77 3fa3H1 ASN 77 HD21 -0.04 0.41 0.18 -0.04 7.03 7.53 3fa3H1 ASN 77 HD22 -0.05 0.34 0.24 -0.04 7.74 8.23 3fa3H1 ILE 78 H -0.03 0.23 -0.33 -0.55 8.25 7.57 3fa3H1 ILE 78 HA -0.02 0.00 0.55 -0.75 4.18 3.96 3fa3H1 ILE 78 HB -0.03 0.11 0.07 -0.04 1.89 2.00 3fa3H1 ILE 78 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.42 3fa3H1 ILE 78 HG13 -0.03 0.11 0.05 -0.04 1.21 1.30 3fa3H1 ILE 78 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 3fa3H1 ILE 78 HD13 -0.05 -0.05 -0.01 -0.04 0.88 0.74 3fa3H1 SER 79 H -0.01 0.24 -0.24 -0.55 8.46 7.91 3fa3H1 SER 79 HA -0.01 0.23 0.71 -0.75 4.49 4.67 3fa3H1 SER 79 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 3fa3H1 SER 79 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 3fa3H1 PRO 80 HA -0.01 0.27 0.32 -0.51 4.44 4.51 3fa3H1 PRO 80 HB2 -0.00 -0.05 0.02 -0.04 2.28 2.21 3fa3H1 PRO 80 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 3fa3H1 PRO 80 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 3fa3H1 PRO 80 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 3fa3H1 PRO 80 HD2 -0.01 -0.00 0.12 -0.04 3.68 3.75 3fa3H1 PRO 80 HD3 -0.01 0.39 -0.08 -0.04 3.65 3.91 3fa3H1 SER 81 H 0.00 0.03 -0.35 -0.55 8.46 7.60 3fa3H1 SER 81 HA 0.01 0.12 0.61 -0.75 4.49 4.47 3fa3H1 SER 81 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 3fa3H1 SER 81 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 3fa3H1 THR 82 H 0.01 0.30 -0.15 -0.55 8.28 7.88 3fa3H1 THR 82 HA 0.02 0.18 0.73 -0.75 4.39 4.57 3fa3H1 THR 82 HB 0.01 0.08 0.09 -0.04 4.32 4.46 3fa3H1 THR 82 HG23 0.04 0.00 -0.32 -0.04 1.22 0.90 3fa3H1 PRO 83 HA 0.01 -0.00 0.57 -0.51 4.44 4.51 3fa3H1 PRO 83 HB2 0.01 -0.06 -0.10 -0.04 2.28 2.09 3fa3H1 PRO 83 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3fa3H1 PRO 83 HG2 0.01 0.01 0.26 -0.04 2.03 2.27 3fa3H1 PRO 83 HG3 0.01 0.02 0.12 -0.04 2.03 2.13 3fa3H1 PRO 83 HD2 0.02 0.24 0.38 -0.04 3.68 4.29 3fa3H1 PRO 83 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 3fa3H1 VAL 84 H 0.01 0.14 0.24 -0.55 8.24 8.08 3fa3H1 VAL 84 HA 0.01 0.11 0.93 -0.75 4.13 4.43 3fa3H1 VAL 84 HB -0.02 -0.05 0.12 -0.04 2.12 2.12 3fa3H1 VAL 84 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.57 3fa3H1 VAL 84 HG23 -0.02 0.07 -0.18 -0.04 0.95 0.78 3fa3H1 ILE 85 H 0.07 0.81 0.31 -0.55 8.25 8.89 3fa3H1 ILE 85 HA 0.12 0.20 0.86 -0.75 4.18 4.60 3fa3H1 ILE 85 HB 0.23 -0.08 0.01 -0.04 1.89 2.01 3fa3H1 ILE 85 HG12 0.04 0.04 -0.23 -0.04 1.49 1.30 3fa3H1 ILE 85 HG13 0.03 0.03 -0.20 -0.04 1.21 1.04 3fa3H1 ILE 85 HG23 0.18 -0.03 -0.30 -0.04 0.93 0.74 3fa3H1 ILE 85 HD13 -0.07 -0.00 -0.22 -0.04 0.88 0.54 3fa3H1 ALA 86 H 0.19 0.72 0.26 -0.55 8.40 9.02 3fa3H1 ALA 86 HA -0.06 0.09 1.12 -0.75 4.34 4.73 3fa3H1 ALA 86 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.28 3fa3H1 ASP 87 H -0.14 0.44 0.22 -0.55 8.40 8.37 3fa3H1 ASP 87 HA -0.86 0.00 0.58 -0.75 4.63 3.59 3fa3H1 ASP 87 HB2 0.04 0.05 0.24 -0.04 2.71 3.00 3fa3H1 ASP 87 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 3fa3H1 ALA 88 H -0.14 0.28 0.33 -0.55 8.40 8.33 3fa3H1 ALA 88 HA 0.31 0.14 0.64 -0.75 4.34 4.68 3fa3H1 ALA 88 HB3 0.11 0.05 -0.05 -0.04 1.41 1.48 3fa3H1 ASP 89 H 0.08 -0.01 0.20 -0.55 8.40 8.12 3fa3H1 ASP 89 HA 0.04 -0.01 0.33 -0.75 4.63 4.24 3fa3H1 ASP 89 HB2 -0.26 0.16 -0.76 -0.04 2.71 1.81 3fa3H1 ASP 89 HB3 -0.16 -0.01 0.11 -0.04 2.70 2.59 3fa3H1 THR 90 H -0.30 0.09 0.22 -0.55 8.28 7.74 3fa3H1 THR 90 HA -0.04 0.18 1.14 -0.75 4.39 4.92 3fa3H1 THR 90 HB -0.03 0.17 0.13 -0.04 4.32 4.54 3fa3H1 THR 90 HG23 -0.04 -0.03 -0.32 -0.04 1.22 0.80 3fa3H1 GLY 91 H -0.48 0.38 0.09 -0.55 8.43 7.87 3fa3H1 GLY 91 HA2 -0.12 0.10 0.24 -0.51 4.01 3.71 3fa3H1 GLY 91 HA3 -0.07 0.21 0.58 -0.51 4.01 4.21 3fa3H1 TYR 92 H -0.73 -0.01 -0.05 -0.55 8.29 6.95 3fa3H1 TYR 92 HA 0.02 0.01 0.26 -0.75 4.56 4.09 3fa3H1 TYR 92 HB2 -0.00 0.17 -0.02 -0.04 3.06 3.17 3fa3H1 TYR 92 HB3 0.01 -0.08 0.18 -0.04 2.98 3.06 3fa3H1 TYR 92 HD2 -0.00 0.12 -0.16 -0.04 7.15 7.06 3fa3H1 TYR 92 HE2 0.01 0.11 -0.10 -0.04 6.85 6.83 3fa3H1 GLY 93 H -0.02 0.20 -0.64 -0.55 8.43 7.43 3fa3H1 GLY 93 HA2 0.02 -0.01 0.18 -0.51 4.01 3.69 3fa3H1 GLY 93 HA3 0.04 0.05 0.67 -0.51 4.01 4.25 3fa3H1 GLY 94 H 0.02 0.06 0.12 -0.55 8.43 8.08 3fa3H1 GLY 94 HA2 0.01 0.32 0.89 -0.51 4.01 4.71 3fa3H1 GLY 94 HA3 0.01 0.04 0.42 -0.51 4.01 3.98 3fa3H1 PRO 95 HA 0.00 0.13 0.35 -0.51 4.44 4.42 3fa3H1 PRO 95 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 3fa3H1 PRO 95 HB3 -0.00 0.12 0.09 -0.04 2.02 2.19 3fa3H1 PRO 95 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 3fa3H1 PRO 95 HG3 -0.01 0.14 0.08 -0.04 2.03 2.21 3fa3H1 PRO 95 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 3fa3H1 PRO 95 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 3fa3H1 ILE 96 H 0.01 0.11 -0.14 -0.55 8.25 7.68 3fa3H1 ILE 96 HA 0.01 0.10 0.38 -0.75 4.18 3.92 3fa3H1 ILE 96 HB 0.01 -0.09 0.06 -0.04 1.89 1.83 3fa3H1 ILE 96 HG12 0.01 0.07 0.05 -0.04 1.49 1.57 3fa3H1 ILE 96 HG13 0.01 -0.04 0.06 -0.04 1.21 1.19 3fa3H1 ILE 96 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 3fa3H1 ILE 96 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 3fa3H1 MET 97 H 0.02 0.07 -0.34 -0.55 8.47 7.68 3fa3H1 MET 97 HA 0.03 0.04 0.59 -0.75 4.52 4.43 3fa3H1 MET 97 HB2 0.04 -0.10 -0.02 -0.04 2.15 2.03 3fa3H1 MET 97 HB3 0.08 0.11 -0.22 -0.04 2.03 1.96 3fa3H1 MET 97 HG2 0.03 -0.10 -0.07 -0.04 2.63 2.45 3fa3H1 MET 97 HG3 0.04 -0.01 0.07 -0.04 2.56 2.62 3fa3H1 MET 97 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3fa3H1 VAL 98 H 0.02 0.56 -0.02 -0.55 8.24 8.26 3fa3H1 VAL 98 HA 0.04 0.05 0.46 -0.75 4.13 3.92 3fa3H1 VAL 98 HB 0.02 0.00 0.07 -0.04 2.12 2.17 3fa3H1 VAL 98 HG13 0.06 0.07 -0.18 -0.04 0.97 0.88 3fa3H1 VAL 98 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 3fa3H1 ALA 99 H 0.02 0.57 -0.20 -0.55 8.40 8.24 3fa3H1 ALA 99 HA 0.03 0.05 0.42 -0.75 4.34 4.08 3fa3H1 ALA 99 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 3fa3H1 ARG 100 H 0.01 0.36 -0.11 -0.55 8.46 8.18 3fa3H1 ARG 100 HA -0.00 0.04 0.38 -0.75 4.34 4.01 3fa3H1 ARG 100 HB2 0.01 0.08 0.04 -0.04 1.90 1.99 3fa3H1 ARG 100 HB3 0.00 -0.05 0.05 -0.04 1.80 1.75 3fa3H1 ARG 100 HG2 0.01 0.18 0.22 -0.04 1.67 2.05 3fa3H1 ARG 100 HG3 0.02 -0.09 0.11 -0.04 1.67 1.67 3fa3H1 ARG 100 HD2 0.01 0.00 0.04 -0.04 3.22 3.22 3fa3H1 ARG 100 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 3fa3H1 THR 101 H -0.01 0.47 -0.44 -0.55 8.28 7.75 3fa3H1 THR 101 HA -0.08 -0.03 0.31 -0.75 4.39 3.84 3fa3H1 THR 101 HB -0.10 0.22 0.13 -0.04 4.32 4.53 3fa3H1 THR 101 HG23 -0.52 -0.04 -0.14 -0.04 1.22 0.48 3fa3H1 THR 102 H -0.10 0.74 0.03 -0.55 8.28 8.40 3fa3H1 THR 102 HA -0.54 -0.03 0.35 -0.75 4.39 3.41 3fa3H1 THR 102 HB 0.02 0.08 0.15 -0.04 4.32 4.54 3fa3H1 THR 102 HG23 0.17 0.03 -0.13 -0.04 1.22 1.25 3fa3H1 GLU 103 H -0.03 0.89 -0.09 -0.55 8.60 8.83 3fa3H1 GLU 103 HA -0.00 0.01 0.21 -0.75 4.29 3.75 3fa3H1 GLU 103 HB2 -0.01 0.05 0.15 -0.04 2.09 2.25 3fa3H1 GLU 103 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 3fa3H1 GLU 103 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 3fa3H1 GLU 103 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 3fa3H1 GLN 104 H -0.03 0.43 -0.35 -0.55 8.47 7.98 3fa3H1 GLN 104 HA 0.01 0.02 0.24 -0.75 4.36 3.87 3fa3H1 GLN 104 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 3fa3H1 GLN 104 HB3 0.03 -0.07 -0.04 -0.04 2.02 1.91 3fa3H1 GLN 104 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.30 3fa3H1 GLN 104 HG3 -0.00 0.14 0.05 -0.04 2.39 2.54 3fa3H1 GLN 104 HE21 -0.01 -0.10 -0.07 -0.04 6.97 6.75 3fa3H1 GLN 104 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 3fa3H1 TYR 105 H 0.09 0.85 0.10 -0.55 8.29 8.79 3fa3H1 TYR 105 HA -0.12 -0.03 0.45 -0.75 4.56 4.11 3fa3H1 TYR 105 HB2 -0.47 0.16 0.11 -0.04 3.06 2.82 3fa3H1 TYR 105 HB3 -0.26 -0.04 -0.07 -0.04 2.98 2.56 3fa3H1 TYR 105 HD2 -0.19 0.01 -0.09 -0.04 7.15 6.85 3fa3H1 TYR 105 HE2 -0.02 -0.02 -0.19 -0.04 6.85 6.58 3fa3H1 SER 106 H -0.01 0.64 -0.39 -0.55 8.46 8.16 3fa3H1 SER 106 HA 0.03 0.01 0.25 -0.75 4.49 4.03 3fa3H1 SER 106 HB2 0.01 0.20 0.12 -0.04 3.95 4.24 3fa3H1 SER 106 HB3 0.03 -0.06 -0.05 -0.04 3.93 3.80 3fa3H1 ARG 107 H 0.00 0.60 0.09 -0.55 8.46 8.59 3fa3H1 ARG 107 HA 0.00 0.02 0.43 -0.75 4.34 4.04 3fa3H1 ARG 107 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 3fa3H1 ARG 107 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 3fa3H1 ARG 107 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 3fa3H1 ARG 107 HG3 0.00 0.23 0.09 -0.04 1.67 1.95 3fa3H1 ARG 107 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 3fa3H1 ARG 107 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 3fa3H1 SER 108 H -0.01 0.35 -0.65 -0.55 8.46 7.61 3fa3H1 SER 108 HA -0.03 0.02 0.34 -0.75 4.49 4.06 3fa3H1 SER 108 HB2 -0.08 0.09 0.19 -0.04 3.95 4.10 3fa3H1 SER 108 HB3 -0.10 -0.11 0.05 -0.04 3.93 3.73 3fa3H1 GLY 109 H -0.01 0.43 -0.38 -0.55 8.43 7.92 3fa3H1 GLY 109 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 3fa3H1 GLY 109 HA3 -0.02 0.13 0.75 -0.51 4.01 4.36 3fa3H1 VAL 110 H -0.03 0.48 -0.01 -0.55 8.24 8.13 3fa3H1 VAL 110 HA -0.05 0.03 0.22 -0.75 4.13 3.58 3fa3H1 VAL 110 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 3fa3H1 VAL 110 HG13 0.03 -0.10 -0.10 -0.04 0.97 0.76 3fa3H1 VAL 110 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.50 3fa3H1 ALA 111 H 0.03 0.34 0.37 -0.55 8.40 8.59 3fa3H1 ALA 111 HA 0.05 0.01 0.39 -0.75 4.34 4.04 3fa3H1 ALA 111 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 3fa3H1 ALA 112 H 0.14 0.23 -0.00 -0.55 8.40 8.22 3fa3H1 ALA 112 HA 0.22 0.06 0.79 -0.75 4.34 4.66 3fa3H1 ALA 112 HB3 0.09 0.03 -0.20 -0.04 1.41 1.29 3fa3H1 PHE 113 H 0.20 0.76 0.32 -0.55 8.34 9.06 3fa3H1 PHE 113 HA 0.13 0.12 0.73 -0.75 4.62 4.84 3fa3H1 PHE 113 HB2 0.13 -0.08 0.07 -0.04 3.15 3.22 3fa3H1 PHE 113 HB3 0.36 0.03 -0.18 -0.04 3.06 3.23 3fa3H1 PHE 113 HD2 -0.01 -0.07 -0.23 -0.04 7.28 6.93 3fa3H1 PHE 113 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.12 3fa3H1 PHE 113 HZ -0.02 0.03 -0.12 -0.04 7.32 7.17 3fa3H1 HIS 114 H 0.14 0.21 0.17 -0.55 8.41 8.39 3fa3H1 HIS 114 HA -0.04 0.44 1.13 -0.75 4.63 5.40 3fa3H1 HIS 114 HB2 0.20 0.07 -0.13 -0.04 3.26 3.36 3fa3H1 HIS 114 HB3 0.17 0.06 -0.36 -0.04 3.20 3.02 3fa3H1 HIS 114 HD2 0.27 0.10 -0.29 -0.04 6.97 7.01 3fa3H1 HIS 114 HE1 0.22 -0.12 0.04 -0.04 7.75 7.84 3fa3H1 ILE 115 H 0.06 0.53 0.27 -0.55 8.25 8.56 3fa3H1 ILE 115 HA 0.09 0.21 0.82 -0.75 4.18 4.55 3fa3H1 ILE 115 HB -0.02 0.01 0.04 -0.04 1.89 1.88 3fa3H1 ILE 115 HG12 0.02 0.03 -0.23 -0.04 1.49 1.27 3fa3H1 ILE 115 HG13 0.05 -0.01 -0.31 -0.04 1.21 0.91 3fa3H1 ILE 115 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 3fa3H1 ILE 115 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 3fa3H1 GLU 116 H 0.06 0.57 0.36 -0.55 8.60 9.04 3fa3H1 GLU 116 HA 0.02 0.30 0.78 -0.75 4.29 4.63 3fa3H1 GLU 116 HB2 -0.14 -0.16 0.05 -0.04 2.09 1.79 3fa3H1 GLU 116 HB3 -0.09 -0.01 -0.04 -0.04 1.99 1.80 3fa3H1 GLU 116 HG2 -0.01 0.15 -0.17 -0.04 2.34 2.26 3fa3H1 GLU 116 HG3 -0.05 -0.14 -0.06 -0.04 2.34 2.05 3fa3H1 ASP 117 H -0.16 -0.03 0.11 -0.55 8.40 7.77 3fa3H1 ASP 117 HA 0.05 0.33 0.82 -0.75 4.63 5.08 3fa3H1 ASP 117 HB2 -0.38 0.07 0.19 -0.04 2.71 2.54 3fa3H1 ASP 117 HB3 -1.51 0.14 0.02 -0.04 2.70 1.31 3fa3H1 GLN 118 H -0.04 0.03 -0.20 -0.55 8.47 7.71 3fa3H1 GLN 118 HA -0.04 0.15 0.80 -0.75 4.36 4.52 3fa3H1 GLN 118 HB2 -0.03 -0.09 0.00 -0.04 2.15 1.99 3fa3H1 GLN 118 HB3 -0.02 0.19 0.09 -0.04 2.02 2.23 3fa3H1 GLN 118 HG2 -0.05 0.16 -0.00 -0.04 2.40 2.47 3fa3H1 GLN 118 HG3 -0.07 -0.22 -0.02 -0.04 2.39 2.05 3fa3H1 GLN 118 HE21 -0.02 0.39 0.04 -0.04 6.97 7.34 3fa3H1 GLN 118 HE22 -0.06 -0.14 -0.00 -0.04 7.69 7.44 3fa3H1 VAL 119 H -0.01 0.34 -0.01 -0.55 8.24 8.01 3fa3H1 VAL 119 HA 0.00 0.08 0.51 -0.75 4.13 3.97 3fa3H1 VAL 119 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 3fa3H1 VAL 119 HG13 0.00 0.01 -0.29 -0.04 0.97 0.66 3fa3H1 VAL 119 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.69 3fa3H1 GLN 120 H -0.00 0.13 0.04 -0.55 8.47 8.09 3fa3H1 GLN 120 HA -0.03 0.00 0.19 -0.75 4.36 3.77 3fa3H1 GLN 120 HB2 -0.00 0.04 0.08 -0.04 2.15 2.22 3fa3H1 GLN 120 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 3fa3H1 GLN 120 HG2 0.01 0.02 -0.06 -0.04 2.40 2.32 3fa3H1 GLN 120 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.17 3fa3H1 GLN 120 HE21 0.09 0.10 -0.12 -0.04 6.97 7.00 3fa3H1 GLN 120 HE22 0.11 -0.02 -0.08 -0.04 7.69 7.67 3fa3H1 THR 121 H 0.01 0.04 -0.31 -0.55 8.28 7.47 3fa3H1 THR 121 HA 0.02 0.13 0.67 -0.75 4.39 4.46 3fa3H1 THR 121 HB 0.01 0.11 0.09 -0.04 4.32 4.50 3fa3H1 THR 121 HG23 0.02 0.00 -0.01 -0.04 1.22 1.18 3fa3H1 LYS 122 H 0.02 0.26 0.02 -0.55 8.42 8.16 3fa3H1 LYS 122 HA 0.00 0.10 0.25 -0.75 4.32 3.92 3fa3H1 LYS 122 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 3fa3H1 LYS 122 HB3 -0.01 0.12 -0.08 -0.04 1.79 1.78 3fa3H1 LYS 122 HG2 -0.00 -0.16 -0.05 -0.04 1.46 1.20 3fa3H1 LYS 122 HG3 0.01 0.27 0.10 -0.04 1.46 1.80 3fa3H1 LYS 122 HD2 0.07 -0.08 -0.09 -0.04 1.69 1.54 3fa3H1 LYS 122 HD3 0.05 -0.02 -0.37 -0.04 1.68 1.30 3fa3H1 LYS 122 HE2 0.08 -0.14 -0.43 -0.04 2.99 2.46 3fa3H1 LYS 122 HE3 0.04 0.24 -0.40 -0.04 2.99 2.84 3fa3H1 ARG 123 H 0.01 0.16 0.12 -0.55 8.46 8.20 3fa3H1 ARG 123 HA 0.04 0.28 0.77 -0.75 4.34 4.68 3fa3H1 ARG 123 HB2 0.03 0.00 0.14 -0.04 1.90 2.03 3fa3H1 ARG 123 HB3 0.02 0.07 -0.12 -0.04 1.80 1.72 3fa3H1 ARG 123 HG2 0.00 -0.16 -0.06 -0.04 1.67 1.42 3fa3H1 ARG 123 HG3 0.02 0.24 -0.30 -0.04 1.67 1.60 3fa3H1 ARG 123 HD2 0.00 0.01 -0.32 -0.04 3.22 2.87 3fa3H1 ARG 123 HD3 0.01 0.03 -0.13 -0.04 3.22 3.09 3fa3H1 CYS 124 H 0.07 0.40 0.21 -0.55 8.50 8.63 3fa3H1 CYS 124 HA 0.11 -0.08 0.54 -0.75 4.58 4.39 3fa3H1 CYS 124 HB2 0.14 -0.00 0.19 -0.04 2.97 3.26 3fa3H1 CYS 124 HB3 0.11 0.10 0.10 -0.04 2.97 3.23 3fa3H1 GLY 125 H 0.10 0.05 0.20 -0.55 8.43 8.23 3fa3H1 GLY 125 HA2 -0.04 0.15 0.32 -0.51 4.01 3.93 3fa3H1 GLY 125 HA3 -0.04 -0.04 0.34 -0.51 4.01 3.76 3fa3H1 HIS 126 H 0.22 -0.06 -0.35 -0.55 8.41 7.68 3fa3H1 HIS 126 HA 0.04 0.19 0.62 -0.75 4.63 4.72 3fa3H1 HIS 126 HB2 0.10 -0.04 0.02 -0.04 3.26 3.30 3fa3H1 HIS 126 HB3 0.07 0.08 0.16 -0.04 3.20 3.47 3fa3H1 HIS 126 HD2 0.08 -0.09 -0.01 -0.04 6.97 6.90 3fa3H1 HIS 126 HE1 0.03 0.09 0.11 -0.04 7.75 7.94 3fa3H1 LEU 127 H 0.07 0.41 -0.32 -0.55 8.37 7.98 3fa3H1 LEU 127 HA 0.06 0.18 1.02 -0.75 4.35 4.85 3fa3H1 LEU 127 HB2 0.04 0.09 0.02 -0.04 1.64 1.75 3fa3H1 LEU 127 HB3 0.03 0.12 0.07 -0.04 1.64 1.81 3fa3H1 LEU 127 HG 0.09 -0.20 -0.13 -0.04 1.64 1.35 3fa3H1 LEU 127 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 3fa3H1 LEU 127 HD23 0.05 0.05 0.02 -0.04 0.89 0.96 3fa3H1 ALA 128 H 0.02 0.12 0.10 -0.55 8.40 8.09 3fa3H1 ALA 128 HA -0.01 0.07 0.68 -0.75 4.34 4.34 3fa3H1 ALA 128 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3fa3H1 GLY 129 H -0.02 0.16 0.13 -0.55 8.43 8.15 3fa3H1 GLY 129 HA2 -0.02 0.03 0.23 -0.51 4.01 3.75 3fa3H1 GLY 129 HA3 -0.01 0.15 0.27 -0.51 4.01 3.91 3fa3H1 LYS 130 H -0.03 0.04 -0.16 -0.55 8.42 7.72 3fa3H1 LYS 130 HA -0.02 -0.00 0.22 -0.75 4.32 3.76 3fa3H1 LYS 130 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.79 3fa3H1 LYS 130 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.61 3fa3H1 LYS 130 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.30 3fa3H1 LYS 130 HG3 -0.03 0.24 -0.04 -0.04 1.46 1.59 3fa3H1 LYS 130 HD2 -0.06 -0.11 0.02 -0.04 1.69 1.49 3fa3H1 LYS 130 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 3fa3H1 LYS 130 HE2 -0.06 0.25 0.09 -0.04 2.99 3.23 3fa3H1 LYS 130 HE3 -0.07 -0.07 0.08 -0.04 2.99 2.89 3fa3H1 ILE 131 H -0.02 0.14 0.20 -0.55 8.25 8.02 3fa3H1 ILE 131 HA -0.03 0.19 0.88 -0.75 4.18 4.46 3fa3H1 ILE 131 HB -0.01 -0.06 0.09 -0.04 1.89 1.86 3fa3H1 ILE 131 HG12 -0.01 0.02 0.01 -0.04 1.49 1.46 3fa3H1 ILE 131 HG13 -0.02 0.15 -0.09 -0.04 1.21 1.21 3fa3H1 ILE 131 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 3fa3H1 ILE 131 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 3fa3H1 LEU 132 H -0.00 0.25 0.16 -0.55 8.37 8.23 3fa3H1 LEU 132 HA -0.02 0.05 1.07 -0.75 4.35 4.70 3fa3H1 LEU 132 HB2 0.08 0.00 -0.11 -0.04 1.64 1.58 3fa3H1 LEU 132 HB3 -0.02 0.18 0.09 -0.04 1.64 1.85 3fa3H1 LEU 132 HG -0.05 -0.01 -0.40 -0.04 1.64 1.13 3fa3H1 LEU 132 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3fa3H1 LEU 132 HD23 -0.07 0.02 -0.34 -0.04 0.89 0.46 3fa3H1 VAL 133 H -0.01 0.74 0.23 -0.55 8.24 8.65 3fa3H1 VAL 133 HA 0.02 0.09 0.73 -0.75 4.13 4.21 3fa3H1 VAL 133 HB 0.02 0.09 -0.19 -0.04 2.12 2.00 3fa3H1 VAL 133 HG13 0.06 0.02 -0.14 -0.04 0.97 0.88 3fa3H1 VAL 133 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 3fa3H1 ASP 134 H 0.02 0.08 0.12 -0.55 8.40 8.07 3fa3H1 ASP 134 HA -0.02 0.14 0.47 -0.75 4.63 4.46 3fa3H1 ASP 134 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.79 3fa3H1 ASP 134 HB3 0.00 0.11 0.14 -0.04 2.70 2.91 3fa3H1 THR 135 H -0.03 0.18 0.16 -0.55 8.28 8.04 3fa3H1 THR 135 HA 0.07 0.11 0.35 -0.75 4.39 4.16 3fa3H1 THR 135 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 3fa3H1 THR 135 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 3fa3H1 ASP 136 H 0.01 0.08 -0.12 -0.55 8.40 7.82 3fa3H1 ASP 136 HA 0.01 0.11 0.29 -0.75 4.63 4.29 3fa3H1 ASP 136 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 3fa3H1 ASP 136 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 3fa3H1 THR 137 H 0.03 0.06 -0.16 -0.55 8.28 7.66 3fa3H1 THR 137 HA 0.01 0.06 0.47 -0.75 4.39 4.18 3fa3H1 THR 137 HB 0.05 0.05 0.00 -0.04 4.32 4.38 3fa3H1 THR 137 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 3fa3H1 TYR 138 H 0.14 0.38 -0.40 -0.55 8.29 7.86 3fa3H1 TYR 138 HA -0.02 0.07 0.40 -0.75 4.56 4.25 3fa3H1 TYR 138 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.03 3fa3H1 TYR 138 HB3 -0.02 0.17 0.22 -0.04 2.98 3.31 3fa3H1 TYR 138 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 3fa3H1 TYR 138 HE2 -0.01 0.11 -0.15 -0.04 6.85 6.76 3fa3H1 VAL 139 H 0.03 0.63 0.11 -0.55 8.24 8.46 3fa3H1 VAL 139 HA -0.29 0.05 0.45 -0.75 4.13 3.59 3fa3H1 VAL 139 HB -0.03 0.12 0.12 -0.04 2.12 2.29 3fa3H1 VAL 139 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.72 3fa3H1 VAL 139 HG23 0.01 0.07 -0.03 -0.04 0.95 0.97 3fa3H1 THR 140 H -0.05 0.50 -0.19 -0.55 8.28 7.99 3fa3H1 THR 140 HA -0.05 0.01 0.48 -0.75 4.39 4.08 3fa3H1 THR 140 HB -0.02 0.27 0.14 -0.04 4.32 4.67 3fa3H1 THR 140 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.11 3fa3H1 ARG 141 H -0.10 0.45 -0.37 -0.55 8.46 7.88 3fa3H1 ARG 141 HA -0.04 -0.05 0.42 -0.75 4.34 3.92 3fa3H1 ARG 141 HB2 -0.11 0.28 0.23 -0.04 1.90 2.26 3fa3H1 ARG 141 HB3 -0.05 -0.08 -0.02 -0.04 1.80 1.61 3fa3H1 ARG 141 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 3fa3H1 ARG 141 HG3 0.00 0.04 0.10 -0.04 1.67 1.77 3fa3H1 ARG 141 HD2 0.10 0.02 0.10 -0.04 3.22 3.40 3fa3H1 ARG 141 HD3 0.01 0.22 0.12 -0.04 3.22 3.54 3fa3H1 ILE 142 H -0.21 0.42 -0.14 -0.55 8.25 7.77 3fa3H1 ILE 142 HA -0.11 -0.00 0.24 -0.75 4.18 3.55 3fa3H1 ILE 142 HB -0.17 0.15 0.12 -0.04 1.89 1.96 3fa3H1 ILE 142 HG12 -0.56 0.19 0.10 -0.04 1.49 1.17 3fa3H1 ILE 142 HG13 -0.45 -0.04 0.01 -0.04 1.21 0.68 3fa3H1 ILE 142 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 3fa3H1 ILE 142 HD13 -0.26 -0.02 -0.08 -0.04 0.88 0.48 3fa3H1 ARG 143 H -0.09 0.47 -0.03 -0.55 8.46 8.25 3fa3H1 ARG 143 HA -0.04 0.27 0.35 -0.75 4.34 4.17 3fa3H1 ARG 143 HB2 -0.06 0.06 0.13 -0.04 1.90 1.99 3fa3H1 ARG 143 HB3 -0.04 -0.06 0.13 -0.04 1.80 1.79 3fa3H1 ARG 143 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.53 3fa3H1 ARG 143 HG3 -0.03 0.15 0.13 -0.04 1.67 1.88 3fa3H1 ARG 143 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 3fa3H1 ARG 143 HD3 -0.04 0.05 0.03 -0.04 3.22 3.23 3fa3H1 ALA 144 H -0.03 0.43 -0.22 -0.55 8.40 8.02 3fa3H1 ALA 144 HA -0.00 -0.03 0.38 -0.75 4.34 3.94 3fa3H1 ALA 144 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 3fa3H1 ALA 145 H -0.01 0.35 -0.35 -0.55 8.40 7.84 3fa3H1 ALA 145 HA 0.10 -0.03 0.26 -0.75 4.34 3.92 3fa3H1 ALA 145 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 3fa3H1 VAL 146 H -0.00 0.77 0.05 -0.55 8.24 8.51 3fa3H1 VAL 146 HA 0.03 0.04 0.49 -0.75 4.13 3.94 3fa3H1 VAL 146 HB -0.00 0.10 0.22 -0.04 2.12 2.40 3fa3H1 VAL 146 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 3fa3H1 VAL 146 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 3fa3H1 GLN 147 H 0.01 0.82 -0.04 -0.55 8.47 8.71 3fa3H1 GLN 147 HA 0.01 0.01 0.33 -0.75 4.36 3.96 3fa3H1 GLN 147 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 3fa3H1 GLN 147 HB3 0.01 -0.08 -0.01 -0.04 2.02 1.90 3fa3H1 GLN 147 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 3fa3H1 GLN 147 HG3 -0.00 0.08 0.05 -0.04 2.39 2.48 3fa3H1 GLN 147 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 3fa3H1 GLN 147 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 3fa3H1 ALA 148 H 0.03 0.70 -0.09 -0.55 8.40 8.49 3fa3H1 ALA 148 HA 0.02 -0.02 0.55 -0.75 4.34 4.13 3fa3H1 ALA 148 HB3 0.04 -0.00 0.14 -0.04 1.41 1.55 3fa3H1 ARG 149 H 0.06 0.59 -0.24 -0.55 8.46 8.31 3fa3H1 ARG 149 HA 0.07 -0.08 0.33 -0.75 4.34 3.90 3fa3H1 ARG 149 HB2 0.08 0.24 0.28 -0.04 1.90 2.46 3fa3H1 ARG 149 HB3 0.06 0.05 0.15 -0.04 1.80 2.02 3fa3H1 ARG 149 HG2 0.09 0.14 -0.01 -0.04 1.67 1.85 3fa3H1 ARG 149 HG3 0.15 -0.15 -0.06 -0.04 1.67 1.57 3fa3H1 ARG 149 HD2 0.08 0.02 -0.03 -0.04 3.22 3.26 3fa3H1 ARG 149 HD3 0.06 -0.04 0.07 -0.04 3.22 3.26 3fa3H1 GLN 150 H 0.03 0.44 -0.09 -0.55 8.47 8.32 3fa3H1 GLN 150 HA 0.03 0.04 0.18 -0.75 4.36 3.85 3fa3H1 GLN 150 HB2 0.02 0.03 0.15 -0.04 2.15 2.30 3fa3H1 GLN 150 HB3 0.02 -0.04 0.03 -0.04 2.02 1.98 3fa3H1 GLN 150 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 3fa3H1 GLN 150 HG3 0.03 0.13 0.07 -0.04 2.39 2.58 3fa3H1 GLN 150 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3fa3H1 GLN 150 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 3fa3H1 ARG 151 H 0.02 0.47 -0.15 -0.55 8.46 8.25 3fa3H1 ARG 151 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 3fa3H1 ARG 151 HB2 0.02 0.29 0.21 -0.04 1.90 2.37 3fa3H1 ARG 151 HB3 0.01 0.00 0.05 -0.04 1.80 1.83 3fa3H1 ARG 151 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 3fa3H1 ARG 151 HG3 0.01 -0.03 0.06 -0.04 1.67 1.66 3fa3H1 ARG 151 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3fa3H1 ARG 151 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3fa3H1 ILE 152 H 0.02 0.39 -0.21 -0.55 8.25 7.91 3fa3H1 ILE 152 HA 0.01 0.10 0.73 -0.75 4.18 4.28 3fa3H1 ILE 152 HB 0.02 -0.04 0.14 -0.04 1.89 1.96 3fa3H1 ILE 152 HG12 0.03 0.21 0.09 -0.04 1.49 1.77 3fa3H1 ILE 152 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.12 3fa3H1 ILE 152 HG23 0.01 -0.02 0.00 -0.04 0.93 0.89 3fa3H1 ILE 152 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 3fa3H1 GLY 153 H 0.02 0.42 -0.30 -0.55 8.43 8.02 3fa3H1 GLY 153 HA2 0.02 0.01 0.26 -0.51 4.01 3.80 3fa3H1 GLY 153 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 3fa3H1 SER 154 H 0.04 0.48 -0.15 -0.55 8.46 8.29 3fa3H1 SER 154 HA 0.04 0.13 0.66 -0.75 4.49 4.56 3fa3H1 SER 154 HB2 0.04 0.05 -0.04 -0.04 3.95 3.96 3fa3H1 SER 154 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 3fa3H1 ASP 155 H 0.04 0.14 0.10 -0.55 8.40 8.13 3fa3H1 ASP 155 HA 0.05 0.21 0.68 -0.75 4.63 4.82 3fa3H1 ASP 155 HB2 0.04 -0.11 -0.05 -0.04 2.71 2.55 3fa3H1 ASP 155 HB3 0.04 0.05 -0.02 -0.04 2.70 2.74 3fa3H1 ILE 156 H 0.09 0.00 -0.50 -0.55 8.25 7.29 3fa3H1 ILE 156 HA 0.12 0.14 0.25 -0.75 4.18 3.94 3fa3H1 ILE 156 HB 0.12 0.00 -0.06 -0.04 1.89 1.91 3fa3H1 ILE 156 HG12 0.57 -0.07 -0.28 -0.04 1.49 1.66 3fa3H1 ILE 156 HG13 0.22 0.09 -0.46 -0.04 1.21 1.02 3fa3H1 ILE 156 HG23 0.27 -0.01 -0.20 -0.04 0.93 0.95 3fa3H1 ILE 156 HD13 0.08 0.01 -0.31 -0.04 0.88 0.62 3fa3H1 VAL 157 H 0.15 0.28 0.29 -0.55 8.24 8.41 3fa3H1 VAL 157 HA 0.05 0.18 0.53 -0.75 4.13 4.14 3fa3H1 VAL 157 HB 0.06 -0.07 0.20 -0.04 2.12 2.27 3fa3H1 VAL 157 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.58 3fa3H1 VAL 157 HG23 0.04 0.06 -0.01 -0.04 0.95 0.99 3fa3H1 VAL 158 H -0.01 0.26 0.14 -0.55 8.24 8.07 3fa3H1 VAL 158 HA -0.47 0.13 0.61 -0.75 4.13 3.65 3fa3H1 VAL 158 HB -0.04 -0.02 0.19 -0.04 2.12 2.20 3fa3H1 VAL 158 HG13 -0.22 -0.01 -0.14 -0.04 0.97 0.56 3fa3H1 VAL 158 HG23 -0.08 0.05 -0.19 -0.04 0.95 0.69 3fa3H1 ILE 159 H -0.15 0.75 0.33 -0.55 8.25 8.63 3fa3H1 ILE 159 HA -0.06 0.17 0.80 -0.75 4.18 4.33 3fa3H1 ILE 159 HB 0.14 -0.01 -0.05 -0.04 1.89 1.93 3fa3H1 ILE 159 HG12 -0.08 0.05 -0.23 -0.04 1.49 1.19 3fa3H1 ILE 159 HG13 -0.02 0.01 -0.29 -0.04 1.21 0.86 3fa3H1 ILE 159 HG23 0.06 -0.03 -0.43 -0.04 0.93 0.49 3fa3H1 ILE 159 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 3fa3H1 ALA 160 H 0.04 0.69 0.22 -0.55 8.40 8.80 3fa3H1 ALA 160 HA 0.10 0.14 0.85 -0.75 4.34 4.68 3fa3H1 ALA 160 HB3 0.22 0.01 0.06 -0.04 1.41 1.67 3fa3H1 ARG 161 H 0.07 0.52 0.22 -0.55 8.46 8.72 3fa3H1 ARG 161 HA -0.19 0.45 0.77 -0.75 4.34 4.61 3fa3H1 ARG 161 HB2 -0.81 -0.01 -0.15 -0.04 1.90 0.89 3fa3H1 ARG 161 HB3 -0.26 -0.01 -0.15 -0.04 1.80 1.34 3fa3H1 ARG 161 HG2 -0.49 -0.16 -0.28 -0.04 1.67 0.70 3fa3H1 ARG 161 HG3 -1.39 0.04 -0.05 -0.04 1.67 0.23 3fa3H1 ARG 161 HD2 -1.46 0.02 -0.12 -0.04 3.22 1.61 3fa3H1 ARG 161 HD3 -0.39 -0.00 -0.14 -0.04 3.22 2.66 3fa3H1 THR 162 H -0.18 0.54 0.50 -0.55 8.28 8.59 3fa3H1 THR 162 HA -0.28 0.16 0.68 -0.75 4.39 4.19 3fa3H1 THR 162 HB -0.17 0.20 0.02 -0.04 4.32 4.33 3fa3H1 THR 162 HG23 -0.05 0.04 0.06 -0.04 1.22 1.23 3fa3H1 ASP 163 H -0.20 0.18 0.09 -0.55 8.40 7.92 3fa3H1 ASP 163 HA -0.15 0.20 0.72 -0.75 4.63 4.65 3fa3H1 ASP 163 HB2 -0.12 -0.03 0.02 -0.04 2.71 2.53 3fa3H1 ASP 163 HB3 -0.10 0.10 0.12 -0.04 2.70 2.79 3fa3H1 SER 164 H -0.10 0.10 -0.37 -0.55 8.46 7.55 3fa3H1 SER 164 HA -0.04 0.18 0.15 -0.75 4.49 4.03 3fa3H1 SER 164 HB2 0.22 0.03 -0.04 -0.04 3.95 4.12 3fa3H1 SER 164 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 3fa3H1 LEU 165 H -0.04 0.13 -0.14 -0.55 8.37 7.78 3fa3H1 LEU 165 HA 0.02 0.08 0.10 -0.75 4.35 3.80 3fa3H1 LEU 165 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 3fa3H1 LEU 165 HB3 -0.01 0.11 0.00 -0.04 1.64 1.70 3fa3H1 LEU 165 HG 0.02 0.08 -0.28 -0.04 1.64 1.42 3fa3H1 LEU 165 HD13 0.12 -0.05 -0.08 -0.04 0.93 0.89 3fa3H1 LEU 165 HD23 0.06 0.04 -0.06 -0.04 0.89 0.90 3fa3H1 GLN 166 H -0.05 0.16 -0.40 -0.55 8.47 7.64 3fa3H1 GLN 166 HA -0.03 0.05 0.08 -0.75 4.36 3.71 3fa3H1 GLN 166 HB2 -0.04 0.01 0.05 -0.04 2.15 2.13 3fa3H1 GLN 166 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 3fa3H1 GLN 166 HG2 -0.07 0.05 0.02 -0.04 2.40 2.35 3fa3H1 GLN 166 HG3 -0.08 0.11 -0.56 -0.04 2.39 1.82 3fa3H1 GLN 166 HE21 -0.02 -0.10 0.06 -0.04 6.97 6.87 3fa3H1 GLN 166 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 3fa3H1 THR 167 H -0.12 0.07 -0.15 -0.55 8.28 7.54 3fa3H1 THR 167 HA -0.13 0.18 0.81 -0.75 4.39 4.49 3fa3H1 THR 167 HB -0.59 -0.01 -0.08 -0.04 4.32 3.61 3fa3H1 THR 167 HG23 -0.14 0.01 0.01 -0.04 1.22 1.06 3fa3H1 HIS 168 H -0.13 0.56 0.12 -0.55 8.41 8.41 3fa3H1 HIS 168 HA -0.01 0.24 0.92 -0.75 4.63 5.02 3fa3H1 HIS 168 HB2 -0.04 -0.02 -0.04 -0.04 3.26 3.12 3fa3H1 HIS 168 HB3 -0.02 -0.07 0.13 -0.04 3.20 3.19 3fa3H1 HIS 168 HD2 -0.06 -0.09 -0.04 -0.04 6.97 6.73 3fa3H1 HIS 168 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 3fa3H1 GLY 169 H 0.02 0.52 -0.13 -0.55 8.43 8.29 3fa3H1 GLY 169 HA2 0.06 0.11 0.37 -0.51 4.01 4.04 3fa3H1 GLY 169 HA3 0.07 0.08 0.51 -0.51 4.01 4.16 3fa3H1 TYR 170 H 0.18 0.20 0.16 -0.55 8.29 8.27 3fa3H1 TYR 170 HA 0.02 0.01 0.25 -0.75 4.56 4.09 3fa3H1 TYR 170 HB2 0.02 0.02 0.13 -0.04 3.06 3.19 3fa3H1 TYR 170 HB3 0.02 0.01 0.15 -0.04 2.98 3.12 3fa3H1 TYR 170 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.03 3fa3H1 TYR 170 HE2 0.03 0.06 -0.06 -0.04 6.85 6.83 3fa3H1 GLU 171 H 0.15 0.12 -0.08 -0.55 8.60 8.24 3fa3H1 GLU 171 HA -0.00 0.08 0.31 -0.75 4.29 3.93 3fa3H1 GLU 171 HB2 0.06 0.02 0.11 -0.04 2.09 2.23 3fa3H1 GLU 171 HB3 0.02 0.06 0.01 -0.04 1.99 2.05 3fa3H1 GLU 171 HG2 0.13 -0.05 0.07 -0.04 2.34 2.45 3fa3H1 GLU 171 HG3 0.06 0.07 0.04 -0.04 2.34 2.46 3fa3H1 GLU 172 H 0.00 0.30 -0.31 -0.55 8.60 8.04 3fa3H1 GLU 172 HA -0.06 0.04 0.35 -0.75 4.29 3.86 3fa3H1 GLU 172 HB2 -0.03 0.05 0.07 -0.04 2.09 2.13 3fa3H1 GLU 172 HB3 0.04 0.16 -0.06 -0.04 1.99 2.08 3fa3H1 GLU 172 HG2 -0.38 0.02 -0.02 -0.04 2.34 1.92 3fa3H1 GLU 172 HG3 -0.14 -0.08 -0.15 -0.04 2.34 1.93 3fa3H1 SER 173 H -0.09 0.41 -0.28 -0.55 8.46 7.96 3fa3H1 SER 173 HA -0.08 -0.03 0.35 -0.75 4.49 3.98 3fa3H1 SER 173 HB2 -0.11 0.07 -0.09 -0.04 3.95 3.78 3fa3H1 SER 173 HB3 -0.06 -0.26 0.01 -0.04 3.93 3.57 3fa3H1 VAL 174 H -0.30 0.51 -0.02 -0.55 8.24 7.87 3fa3H1 VAL 174 HA -0.09 0.03 0.54 -0.75 4.13 3.85 3fa3H1 VAL 174 HB -0.26 0.14 0.10 -0.04 2.12 2.06 3fa3H1 VAL 174 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3fa3H1 VAL 174 HG23 -0.62 0.00 0.01 -0.04 0.95 0.31 3fa3H1 ALA 175 H -0.08 0.47 -0.07 -0.55 8.40 8.17 3fa3H1 ALA 175 HA -0.03 0.07 0.50 -0.75 4.34 4.13 3fa3H1 ALA 175 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3fa3H1 ARG 176 H -0.04 0.54 -0.17 -0.55 8.46 8.23 3fa3H1 ARG 176 HA 0.06 -0.02 0.43 -0.75 4.34 4.05 3fa3H1 ARG 176 HB2 -0.07 0.10 0.24 -0.04 1.90 2.13 3fa3H1 ARG 176 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.70 3fa3H1 ARG 176 HG2 -0.02 -0.07 0.07 -0.04 1.67 1.61 3fa3H1 ARG 176 HG3 -0.06 0.04 0.07 -0.04 1.67 1.69 3fa3H1 ARG 176 HD2 -0.11 -0.02 -0.06 -0.04 3.22 2.99 3fa3H1 ARG 176 HD3 -0.24 -0.05 0.01 -0.04 3.22 2.91 3fa3H1 LEU 177 H 0.04 0.45 -0.13 -0.55 8.37 8.19 3fa3H1 LEU 177 HA 0.25 0.02 0.41 -0.75 4.35 4.28 3fa3H1 LEU 177 HB2 0.11 0.08 0.14 -0.04 1.64 1.93 3fa3H1 LEU 177 HB3 0.37 0.05 -0.04 -0.04 1.64 1.97 3fa3H1 LEU 177 HG 0.06 0.12 0.02 -0.04 1.64 1.80 3fa3H1 LEU 177 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.81 3fa3H1 LEU 177 HD23 0.17 -0.03 -0.14 -0.04 0.89 0.85 3fa3H1 ARG 178 H 0.02 0.63 -0.05 -0.55 8.46 8.50 3fa3H1 ARG 178 HA -0.15 0.08 0.52 -0.75 4.34 4.03 3fa3H1 ARG 178 HB2 -0.04 0.12 0.23 -0.04 1.90 2.16 3fa3H1 ARG 178 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.68 3fa3H1 ARG 178 HG2 -0.03 0.02 0.06 -0.04 1.67 1.68 3fa3H1 ARG 178 HG3 -0.02 0.15 -0.01 -0.04 1.67 1.74 3fa3H1 ARG 178 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.10 3fa3H1 ARG 178 HD3 -0.04 0.07 0.03 -0.04 3.22 3.24 3fa3H1 ALA 179 H -0.00 0.52 -0.16 -0.55 8.40 8.21 3fa3H1 ALA 179 HA -0.06 0.01 0.26 -0.75 4.34 3.80 3fa3H1 ALA 179 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 3fa3H1 ALA 180 H 0.08 0.71 -0.00 -0.55 8.40 8.64 3fa3H1 ALA 180 HA -0.07 -0.07 0.46 -0.75 4.34 3.91 3fa3H1 ALA 180 HB3 0.22 0.03 0.07 -0.04 1.41 1.68 3fa3H1 ARG 181 H -0.31 0.69 -0.11 -0.55 8.46 8.18 3fa3H1 ARG 181 HA -0.69 0.10 0.32 -0.75 4.34 3.32 3fa3H1 ARG 181 HB2 -2.92 -0.00 0.06 -0.04 1.90 -1.01 3fa3H1 ARG 181 HB3 -0.81 0.04 0.22 -0.04 1.80 1.20 3fa3H1 ARG 181 HG2 -0.54 -0.06 -0.08 -0.04 1.67 0.95 3fa3H1 ARG 181 HG3 -0.60 -0.01 -0.42 -0.04 1.67 0.60 3fa3H1 ARG 181 HD2 -0.64 -0.01 -0.05 -0.04 3.22 2.49 3fa3H1 ARG 181 HD3 -2.35 0.05 -0.02 -0.04 3.22 0.86 3fa3H1 ASP 182 H -0.24 0.55 -0.18 -0.55 8.40 7.99 3fa3H1 ASP 182 HA -0.17 0.01 0.31 -0.75 4.63 4.02 3fa3H1 ASP 182 HB2 -0.10 0.15 0.18 -0.04 2.71 2.89 3fa3H1 ASP 182 HB3 -0.09 -0.09 -0.08 -0.04 2.70 2.41 3fa3H1 ALA 183 H -0.10 0.49 -0.07 -0.55 8.40 8.16 3fa3H1 ALA 183 HA -0.06 -0.00 0.57 -0.75 4.34 4.09 3fa3H1 ALA 183 HB3 -0.08 -0.04 0.12 -0.04 1.41 1.37 3fa3H1 GLY 184 H -0.08 0.60 -0.48 -0.55 8.43 7.93 3fa3H1 GLY 184 HA2 -0.01 0.02 0.28 -0.51 4.01 3.78 3fa3H1 GLY 184 HA3 -0.01 0.07 0.82 -0.51 4.01 4.38 3fa3H1 ALA 185 H 0.04 0.30 -0.08 -0.55 8.40 8.12 3fa3H1 ALA 185 HA 0.10 -0.04 0.27 -0.75 4.34 3.92 3fa3H1 ALA 185 HB3 0.27 -0.04 -0.07 -0.04 1.41 1.53 3fa3H1 ASP 186 H 0.11 0.58 0.42 -0.55 8.40 8.96 3fa3H1 ASP 186 HA 0.34 0.23 0.63 -0.75 4.63 5.08 3fa3H1 ASP 186 HB2 0.01 -0.13 0.04 -0.04 2.71 2.59 3fa3H1 ASP 186 HB3 0.04 0.04 0.03 -0.04 2.70 2.77 3fa3H1 VAL 187 H -0.11 0.22 0.20 -0.55 8.24 8.01 3fa3H1 VAL 187 HA -0.88 0.39 0.77 -0.75 4.13 3.66 3fa3H1 VAL 187 HB -0.19 -0.19 -0.09 -0.04 2.12 1.61 3fa3H1 VAL 187 HG13 -0.27 0.00 -0.37 -0.04 0.97 0.29 3fa3H1 VAL 187 HG23 -0.14 0.01 -0.35 -0.04 0.95 0.42 3fa3H1 GLY 188 H -0.90 0.66 0.30 -0.55 8.43 7.94 3fa3H1 GLY 188 HA2 -0.29 0.19 0.88 -0.51 4.01 4.27 3fa3H1 GLY 188 HA3 -0.47 0.06 0.30 -0.51 4.01 3.39 3fa3H1 PHE 189 H 0.11 0.37 0.12 -0.55 8.34 8.39 3fa3H1 PHE 189 HA -0.09 0.21 0.80 -0.75 4.62 4.79 3fa3H1 PHE 189 HB2 -0.16 0.08 -0.49 -0.04 3.15 2.55 3fa3H1 PHE 189 HB3 -0.10 0.02 -0.33 -0.04 3.06 2.60 3fa3H1 PHE 189 HD2 -0.26 0.11 -0.49 -0.04 7.28 6.61 3fa3H1 PHE 189 HE2 -0.62 -0.07 -0.18 -0.04 7.38 6.47 3fa3H1 PHE 189 HZ -0.24 -0.10 -0.11 -0.04 7.32 6.83 3fa3H1 LEU 190 H 0.20 0.28 0.08 -0.55 8.37 8.38 3fa3H1 LEU 190 HA 0.03 0.03 0.86 -0.75 4.35 4.51 3fa3H1 LEU 190 HB2 0.12 0.06 0.12 -0.04 1.64 1.90 3fa3H1 LEU 190 HB3 0.13 -0.04 0.07 -0.04 1.64 1.75 3fa3H1 LEU 190 HG 0.02 0.02 -0.05 -0.04 1.64 1.58 3fa3H1 LEU 190 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 3fa3H1 LEU 190 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 3fa3H1 GLU 191 H -0.13 0.45 0.27 -0.55 8.60 8.63 3fa3H1 GLU 191 HA 0.20 0.02 0.54 -0.75 4.29 4.29 3fa3H1 GLU 191 HB2 -0.42 -0.02 0.01 -0.04 2.09 1.63 3fa3H1 GLU 191 HB3 -0.27 0.11 0.11 -0.04 1.99 1.91 3fa3H1 GLU 191 HG2 -0.16 -0.05 0.03 -0.04 2.34 2.11 3fa3H1 GLU 191 HG3 -0.17 0.15 -0.24 -0.04 2.34 2.03 3fa3H1 GLY 192 H -0.01 0.09 0.19 -0.55 8.43 8.16 3fa3H1 GLY 192 HA2 -0.28 -0.02 0.26 -0.51 4.01 3.46 3fa3H1 GLY 192 HA3 -0.23 0.11 0.19 -0.51 4.01 3.57 3fa3H1 ILE 193 H 0.05 0.04 -0.04 -0.55 8.25 7.74 3fa3H1 ILE 193 HA 0.07 0.05 0.43 -0.75 4.18 3.98 3fa3H1 ILE 193 HB 0.08 -0.01 0.04 -0.04 1.89 1.97 3fa3H1 ILE 193 HG12 0.15 -0.02 -0.07 -0.04 1.49 1.50 3fa3H1 ILE 193 HG13 0.11 0.15 0.01 -0.04 1.21 1.44 3fa3H1 ILE 193 HG23 0.13 -0.03 -0.11 -0.04 0.93 0.87 3fa3H1 ILE 193 HD13 0.27 -0.00 0.00 -0.04 0.88 1.10 3fa3H1 THR 194 H 0.07 -0.01 0.20 -0.55 8.28 7.99 3fa3H1 THR 194 HA 0.05 0.50 0.39 -0.75 4.39 4.58 3fa3H1 THR 194 HB 0.05 -0.03 0.15 -0.04 4.32 4.44 3fa3H1 THR 194 HG23 0.02 -0.05 -0.12 -0.04 1.22 1.04 3fa3H1 SER 195 H 0.05 0.13 0.11 -0.55 8.46 8.21 3fa3H1 SER 195 HA 0.03 0.22 0.73 -0.75 4.49 4.72 3fa3H1 SER 195 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 3fa3H1 SER 195 HB3 0.01 0.25 -0.12 -0.04 3.93 4.03 3fa3H1 ARG 196 H 0.03 0.26 0.15 -0.55 8.46 8.34 3fa3H1 ARG 196 HA 0.07 0.11 0.55 -0.75 4.34 4.32 3fa3H1 ARG 196 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 3fa3H1 ARG 196 HB3 0.04 0.09 0.03 -0.04 1.80 1.91 3fa3H1 ARG 196 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 3fa3H1 ARG 196 HG3 0.04 -0.04 0.00 -0.04 1.67 1.64 3fa3H1 ARG 196 HD2 0.03 0.00 0.01 -0.04 3.22 3.21 3fa3H1 ARG 196 HD3 0.03 0.03 -0.02 -0.04 3.22 3.23 3fa3H1 GLU 197 H 0.01 0.09 -0.13 -0.55 8.60 8.02 3fa3H1 GLU 197 HA -0.01 0.16 0.45 -0.75 4.29 4.14 3fa3H1 GLU 197 HB2 -0.03 -0.09 0.06 -0.04 2.09 1.99 3fa3H1 GLU 197 HB3 -0.04 0.07 -0.07 -0.04 1.99 1.90 3fa3H1 GLU 197 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 3fa3H1 GLU 197 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 3fa3H1 MET 198 H -0.01 0.06 -0.18 -0.55 8.47 7.79 3fa3H1 MET 198 HA -0.12 0.10 0.44 -0.75 4.52 4.18 3fa3H1 MET 198 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 3fa3H1 MET 198 HB3 0.04 0.01 0.15 -0.04 2.03 2.18 3fa3H1 MET 198 HG2 0.17 0.04 -0.13 -0.04 2.63 2.67 3fa3H1 MET 198 HG3 -0.03 0.03 0.04 -0.04 2.56 2.56 3fa3H1 MET 198 HE3 0.08 0.01 0.03 -0.04 2.10 2.17 3fa3H1 ALA 199 H 0.08 0.41 -0.21 -0.55 8.40 8.13 3fa3H1 ALA 199 HA 0.20 0.03 0.45 -0.75 4.34 4.26 3fa3H1 ALA 199 HB3 0.27 0.04 0.07 -0.04 1.41 1.75 3fa3H1 ARG 200 H 0.02 0.38 -0.23 -0.55 8.46 8.08 3fa3H1 ARG 200 HA -0.07 0.17 0.50 -0.75 4.34 4.19 3fa3H1 ARG 200 HB2 -0.01 0.05 0.22 -0.04 1.90 2.12 3fa3H1 ARG 200 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.80 3fa3H1 ARG 200 HG2 -0.02 0.11 0.09 -0.04 1.67 1.81 3fa3H1 ARG 200 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 3fa3H1 ARG 200 HD2 -0.01 0.02 0.03 -0.04 3.22 3.23 3fa3H1 ARG 200 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 3fa3H1 GLN 201 H -0.00 0.24 -0.33 -0.55 8.47 7.83 3fa3H1 GLN 201 HA 0.00 0.08 0.28 -0.75 4.36 3.97 3fa3H1 GLN 201 HB2 -0.06 0.06 0.06 -0.04 2.15 2.16 3fa3H1 GLN 201 HB3 -0.10 -0.07 0.15 -0.04 2.02 1.95 3fa3H1 GLN 201 HG2 -0.21 -0.06 -0.03 -0.04 2.40 2.06 3fa3H1 GLN 201 HG3 -0.09 -0.02 -0.12 -0.04 2.39 2.12 3fa3H1 GLN 201 HE21 0.05 0.05 0.02 -0.04 6.97 7.05 3fa3H1 GLN 201 HE22 0.14 -0.03 0.04 -0.04 7.69 7.80 3fa3H1 VAL 202 H 0.08 0.49 -0.13 -0.55 8.24 8.13 3fa3H1 VAL 202 HA 0.22 0.10 0.80 -0.75 4.13 4.49 3fa3H1 VAL 202 HB 0.05 0.11 -0.22 -0.04 2.12 2.02 3fa3H1 VAL 202 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.96 3fa3H1 VAL 202 HG23 0.24 0.04 0.07 -0.04 0.95 1.26 3fa3H1 ILE 203 H -0.06 0.28 -0.35 -0.55 8.25 7.57 3fa3H1 ILE 203 HA -0.12 0.08 0.30 -0.75 4.18 3.69 3fa3H1 ILE 203 HB -0.19 0.11 0.21 -0.04 1.89 1.98 3fa3H1 ILE 203 HG12 -0.56 -0.01 -0.10 -0.04 1.49 0.77 3fa3H1 ILE 203 HG13 -0.54 -0.08 0.00 -0.04 1.21 0.55 3fa3H1 ILE 203 HG23 -0.15 0.06 -0.05 -0.04 0.93 0.75 3fa3H1 ILE 203 HD13 -1.41 -0.01 -0.17 -0.04 0.88 -0.76 3fa3H1 GLN 204 H -0.01 0.32 -0.18 -0.55 8.47 8.05 3fa3H1 GLN 204 HA -0.00 0.09 0.34 -0.75 4.36 4.04 3fa3H1 GLN 204 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 3fa3H1 GLN 204 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 3fa3H1 GLN 204 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3fa3H1 GLN 204 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 3fa3H1 GLN 204 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.87 3fa3H1 GLN 204 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 3fa3H1 ASP 205 H 0.06 0.16 -0.39 -0.55 8.40 7.68 3fa3H1 ASP 205 HA 0.05 0.04 0.50 -0.75 4.63 4.46 3fa3H1 ASP 205 HB2 0.13 0.04 0.24 -0.04 2.71 3.08 3fa3H1 ASP 205 HB3 0.07 -0.07 0.04 -0.04 2.70 2.70 3fa3H1 LEU 206 H 0.07 0.44 -0.43 -0.55 8.37 7.90 3fa3H1 LEU 206 HA 0.10 0.19 0.97 -0.75 4.35 4.86 3fa3H1 LEU 206 HB2 0.16 0.08 0.03 -0.04 1.64 1.86 3fa3H1 LEU 206 HB3 0.36 0.04 0.15 -0.04 1.64 2.15 3fa3H1 LEU 206 HG 0.45 -0.07 -0.08 -0.04 1.64 1.89 3fa3H1 LEU 206 HD13 0.07 0.04 -0.02 -0.04 0.93 0.99 3fa3H1 LEU 206 HD23 0.10 -0.05 -0.23 -0.04 0.89 0.68 3fa3H1 ALA 207 H 0.05 0.20 -0.49 -0.55 8.40 7.62 3fa3H1 ALA 207 HA 0.04 0.08 0.32 -0.75 4.34 4.03 3fa3H1 ALA 207 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 3fa3H1 GLY 208 H 0.05 0.13 0.13 -0.55 8.43 8.20 3fa3H1 GLY 208 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 3fa3H1 GLY 208 HA3 0.07 0.06 0.57 -0.51 4.01 4.20 3fa3H1 TRP 209 H 0.24 0.61 -0.29 -0.55 7.97 7.98 3fa3H1 TRP 209 HA 0.00 0.24 1.00 -0.75 4.62 5.11 3fa3H1 TRP 209 HB2 -0.00 -0.02 0.02 -0.04 3.23 3.19 3fa3H1 TRP 209 HB3 -0.00 -0.07 0.11 -0.04 3.23 3.23 3fa3H1 TRP 209 HD1 0.00 0.05 0.13 -0.04 7.22 7.37 3fa3H1 TRP 209 HE1 -0.00 0.15 -0.04 -0.04 10.20 10.27 3fa3H1 TRP 209 HE3 0.01 -0.03 -0.08 -0.04 7.59 7.44 3fa3H1 TRP 209 HZ2 -0.01 0.03 -0.63 -0.04 7.44 6.79 3fa3H1 TRP 209 HZ3 0.02 -0.16 -0.10 -0.04 7.13 6.85 3fa3H1 TRP 209 HH2 0.02 -0.13 -0.18 -0.04 7.19 6.86 3fa3H1 PRO 210 HA -0.08 0.04 0.41 -0.51 4.44 4.29 3fa3H1 PRO 210 HB2 -0.24 -0.11 0.07 -0.04 2.28 1.96 3fa3H1 PRO 210 HB3 -0.09 0.03 0.13 -0.04 2.02 2.06 3fa3H1 PRO 210 HG2 -0.06 0.09 0.16 -0.04 2.03 2.18 3fa3H1 PRO 210 HG3 -0.01 0.15 0.13 -0.04 2.03 2.25 3fa3H1 PRO 210 HD2 -0.14 0.20 0.32 -0.04 3.68 4.02 3fa3H1 PRO 210 HD3 0.15 0.29 0.31 -0.04 3.65 4.35 3fa3H1 LEU 211 H -0.07 0.13 0.31 -0.55 8.37 8.20 3fa3H1 LEU 211 HA -0.24 0.20 1.04 -0.75 4.35 4.59 3fa3H1 LEU 211 HB2 -0.05 -0.02 0.03 -0.04 1.64 1.57 3fa3H1 LEU 211 HB3 0.11 -0.12 0.02 -0.04 1.64 1.61 3fa3H1 LEU 211 HG -0.06 0.33 -0.18 -0.04 1.64 1.69 3fa3H1 LEU 211 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 3fa3H1 LEU 211 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.71 3fa3H1 LEU 212 H -0.06 0.43 0.31 -0.55 8.37 8.51 3fa3H1 LEU 212 HA -0.19 0.33 1.09 -0.75 4.35 4.82 3fa3H1 LEU 212 HB2 -0.30 0.06 -0.21 -0.04 1.64 1.15 3fa3H1 LEU 212 HB3 -0.42 -0.02 -0.02 -0.04 1.64 1.14 3fa3H1 LEU 212 HG -0.54 0.12 -0.22 -0.04 1.64 0.96 3fa3H1 LEU 212 HD13 -0.43 -0.01 -0.26 -0.04 0.93 0.18 3fa3H1 LEU 212 HD23 -1.50 -0.08 -0.52 -0.04 0.89 -1.25 3fa3H1 LEU 213 H -0.45 0.58 0.32 -0.55 8.37 8.27 3fa3H1 LEU 213 HA -0.40 0.11 0.92 -0.75 4.35 4.23 3fa3H1 LEU 213 HB2 -2.04 0.05 0.04 -0.04 1.64 -0.36 3fa3H1 LEU 213 HB3 -0.76 0.05 0.15 -0.04 1.64 1.04 3fa3H1 LEU 213 HG -0.38 -0.07 -0.40 -0.04 1.64 0.75 3fa3H1 LEU 213 HD13 -0.28 -0.04 -0.01 -0.04 0.93 0.56 3fa3H1 LEU 213 HD23 -0.52 0.01 -0.09 -0.04 0.89 0.25 3fa3H1 ASN 214 H -0.21 0.17 0.09 -0.55 8.53 8.03 3fa3H1 ASN 214 HA -0.42 0.16 0.77 -0.75 4.76 4.52 3fa3H1 ASN 214 HB2 -0.23 0.08 -0.08 -0.04 2.88 2.61 3fa3H1 ASN 214 HB3 0.08 -0.11 0.22 -0.04 2.79 2.94 3fa3H1 ASN 214 HD21 0.15 -0.07 -0.02 -0.04 7.03 7.04 3fa3H1 ASN 214 HD22 0.29 -0.03 0.01 -0.04 7.74 7.96 3fa3H1 MET 215 H -0.37 0.64 0.21 -0.55 8.47 8.40 3fa3H1 MET 215 HA -0.07 0.16 0.58 -0.75 4.52 4.44 3fa3H1 MET 215 HB2 -0.23 0.01 0.08 -0.04 2.15 1.97 3fa3H1 MET 215 HB3 0.13 -0.03 0.27 -0.04 2.03 2.36 3fa3H1 MET 215 HG2 0.14 0.24 0.03 -0.04 2.63 3.00 3fa3H1 MET 215 HG3 0.19 -0.09 -0.06 -0.04 2.56 2.57 3fa3H1 MET 215 HE3 -0.04 0.11 -0.01 -0.04 2.10 2.12 3fa3H1 VAL 216 H -0.04 0.39 -0.10 -0.55 8.24 7.95 3fa3H1 VAL 216 HA -0.02 0.01 0.71 -0.75 4.13 4.07 3fa3H1 VAL 216 HB -0.60 -0.02 0.12 -0.04 2.12 1.58 3fa3H1 VAL 216 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.69 3fa3H1 VAL 216 HG23 -0.08 -0.04 -0.03 -0.04 0.95 0.76 3fa3H1 GLU 217 H -0.04 0.09 0.07 -0.55 8.60 8.18 3fa3H1 GLU 217 HA -0.21 0.13 0.43 -0.75 4.29 3.89 3fa3H1 GLU 217 HB2 -0.37 -0.00 0.04 -0.04 2.09 1.71 3fa3H1 GLU 217 HB3 -1.05 0.03 0.04 -0.04 1.99 0.97 3fa3H1 GLU 217 HG2 -0.14 0.01 -0.10 -0.04 2.34 2.07 3fa3H1 GLU 217 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.15 3fa3H1 HIS 218 H -0.20 0.16 0.12 -0.55 8.41 7.94 3fa3H1 HIS 218 HA 0.02 0.08 0.31 -0.75 4.63 4.29 3fa3H1 HIS 218 HB2 -0.01 0.08 -0.01 -0.04 3.26 3.28 3fa3H1 HIS 218 HB3 0.00 0.04 0.13 -0.04 3.20 3.33 3fa3H1 HIS 218 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.80 3fa3H1 HIS 218 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3fa3H1 GLY 219 H -0.01 0.06 -0.53 -0.55 8.43 7.41 3fa3H1 GLY 219 HA2 0.11 0.28 0.86 -0.51 4.01 4.74 3fa3H1 GLY 219 HA3 0.06 -0.12 0.34 -0.51 4.01 3.78 3fa3H1 ALA 220 H 0.67 0.05 0.13 -0.55 8.40 8.70 3fa3H1 ALA 220 HA 0.11 0.18 0.38 -0.75 4.34 4.25 3fa3H1 ALA 220 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 3fa3H1 THR 221 H 0.19 -0.01 -0.11 -0.55 8.28 7.81 3fa3H1 THR 221 HA 0.08 0.54 0.66 -0.75 4.39 4.91 3fa3H1 THR 221 HB 0.17 -0.04 0.14 -0.04 4.32 4.56 3fa3H1 THR 221 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 3fa3H1 PRO 222 HA 0.04 0.06 0.36 -0.51 4.44 4.39 3fa3H1 PRO 222 HB2 0.04 0.04 -0.15 -0.04 2.28 2.16 3fa3H1 PRO 222 HB3 0.04 0.06 0.03 -0.04 2.02 2.10 3fa3H1 PRO 222 HG2 0.04 -0.17 -0.12 -0.04 2.03 1.74 3fa3H1 PRO 222 HG3 0.04 0.22 -0.07 -0.04 2.03 2.17 3fa3H1 PRO 222 HD2 0.05 0.02 -0.05 -0.04 3.68 3.66 3fa3H1 PRO 222 HD3 0.06 0.32 0.02 -0.04 3.65 4.01 3fa3H1 SER 223 H 0.03 0.10 0.10 -0.55 8.46 8.14 3fa3H1 SER 223 HA 0.01 0.02 0.36 -0.75 4.49 4.14 3fa3H1 SER 223 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 3fa3H1 SER 223 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.82 3fa3H1 ILE 224 H 0.02 0.22 0.11 -0.55 8.25 8.05 3fa3H1 ILE 224 HA 0.04 0.13 0.89 -0.75 4.18 4.48 3fa3H1 ILE 224 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 3fa3H1 ILE 224 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 3fa3H1 ILE 224 HG13 0.04 0.08 -0.21 -0.04 1.21 1.08 3fa3H1 ILE 224 HG23 0.04 0.00 -0.24 -0.04 0.93 0.69 3fa3H1 ILE 224 HD13 0.03 0.07 -0.18 -0.04 0.88 0.76 3fa3H1 SER 225 H 0.04 0.16 0.06 -0.55 8.46 8.18 3fa3H1 SER 225 HA 0.11 0.14 0.53 -0.75 4.49 4.51 3fa3H1 SER 225 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 3fa3H1 SER 225 HB3 0.04 0.10 0.07 -0.04 3.93 4.10 3fa3H1 ALA 226 H 0.19 0.20 0.12 -0.55 8.40 8.36 3fa3H1 ALA 226 HA 0.26 0.09 0.22 -0.75 4.34 4.15 3fa3H1 ALA 226 HB3 0.30 0.04 0.03 -0.04 1.41 1.74 3fa3H1 ALA 227 H 0.06 0.00 -0.37 -0.55 8.40 7.54 3fa3H1 ALA 227 HA -0.08 0.19 0.45 -0.75 4.34 4.15 3fa3H1 ALA 227 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3fa3H1 GLU 228 H 0.02 0.04 -0.12 -0.55 8.60 7.99 3fa3H1 GLU 228 HA -0.01 0.09 0.26 -0.75 4.29 3.88 3fa3H1 GLU 228 HB2 0.02 -0.04 0.09 -0.04 2.09 2.13 3fa3H1 GLU 228 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 3fa3H1 GLU 228 HG2 0.05 0.03 -0.27 -0.04 2.34 2.11 3fa3H1 GLU 228 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 3fa3H1 ALA 229 H 0.04 0.45 -0.40 -0.55 8.40 7.95 3fa3H1 ALA 229 HA 0.23 -0.00 0.36 -0.75 4.34 4.18 3fa3H1 ALA 229 HB3 0.11 0.01 -0.16 -0.04 1.41 1.33 3fa3H1 LYS 230 H -0.33 0.36 -0.26 -0.55 8.42 7.65 3fa3H1 LYS 230 HA -0.96 0.23 0.34 -0.75 4.32 3.18 3fa3H1 LYS 230 HB2 -1.17 0.03 0.15 -0.04 1.87 0.83 3fa3H1 LYS 230 HB3 -0.40 -0.00 0.18 -0.04 1.79 1.53 3fa3H1 LYS 230 HG2 -0.35 0.05 -0.06 -0.04 1.46 1.05 3fa3H1 LYS 230 HG3 -1.05 0.06 0.03 -0.04 1.46 0.46 3fa3H1 LYS 230 HD2 -0.24 -0.06 -0.00 -0.04 1.69 1.34 3fa3H1 LYS 230 HD3 -0.20 -0.08 -0.00 -0.04 1.68 1.36 3fa3H1 LYS 230 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 3fa3H1 LYS 230 HE3 -0.00 0.16 0.01 -0.04 2.99 3.12 3fa3H1 GLU 231 H -0.14 0.38 -0.18 -0.55 8.60 8.12 3fa3H1 GLU 231 HA -0.08 0.13 0.14 -0.75 4.29 3.73 3fa3H1 GLU 231 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 3fa3H1 GLU 231 HB3 -0.06 0.01 0.08 -0.04 1.99 1.98 3fa3H1 GLU 231 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 3fa3H1 GLU 231 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.22 3fa3H1 MET 232 H 0.01 0.36 -0.27 -0.55 8.47 8.02 3fa3H1 MET 232 HA -0.01 0.02 0.64 -0.75 4.52 4.40 3fa3H1 MET 232 HB2 0.17 0.06 0.10 -0.04 2.15 2.44 3fa3H1 MET 232 HB3 -0.02 -0.07 -0.06 -0.04 2.03 1.84 3fa3H1 MET 232 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 3fa3H1 MET 232 HG3 0.06 0.11 0.02 -0.04 2.56 2.71 3fa3H1 MET 232 HE3 0.08 -0.03 -0.01 -0.04 2.10 2.10 3fa3H1 GLY 233 H -0.01 0.52 -0.34 -0.55 8.43 8.04 3fa3H1 GLY 233 HA2 -0.03 0.08 0.29 -0.51 4.01 3.83 3fa3H1 GLY 233 HA3 -0.10 0.10 0.87 -0.51 4.01 4.37 3fa3H1 PHE 234 H 0.03 0.05 -0.07 -0.55 8.34 7.79 3fa3H1 PHE 234 HA 0.02 -0.03 0.46 -0.75 4.62 4.32 3fa3H1 PHE 234 HB2 0.16 0.07 -0.14 -0.04 3.15 3.20 3fa3H1 PHE 234 HB3 0.07 -0.08 -0.12 -0.04 3.06 2.88 3fa3H1 PHE 234 HD2 -0.02 0.03 -0.20 -0.04 7.28 7.06 3fa3H1 PHE 234 HE2 -0.01 -0.03 -0.13 -0.04 7.38 7.17 3fa3H1 PHE 234 HZ 0.01 -0.11 -0.01 -0.04 7.32 7.17 3fa3H1 ARG 235 H 0.16 0.32 0.35 -0.55 8.46 8.73 3fa3H1 ARG 235 HA 0.34 0.29 0.81 -0.75 4.34 5.02 3fa3H1 ARG 235 HB2 -0.04 -0.07 0.16 -0.04 1.90 1.92 3fa3H1 ARG 235 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 3fa3H1 ARG 235 HG2 0.06 0.03 -0.06 -0.04 1.67 1.66 3fa3H1 ARG 235 HG3 -0.00 -0.08 0.10 -0.04 1.67 1.64 3fa3H1 ARG 235 HD2 0.13 0.09 0.03 -0.04 3.22 3.43 3fa3H1 ARG 235 HD3 0.06 0.04 -0.01 -0.04 3.22 3.27 3fa3H1 ILE 236 H -0.05 0.16 0.22 -0.55 8.25 8.03 3fa3H1 ILE 236 HA -0.59 0.31 0.79 -0.75 4.18 3.94 3fa3H1 ILE 236 HB -0.24 -0.04 0.04 -0.04 1.89 1.60 3fa3H1 ILE 236 HG12 -0.22 -0.01 -0.02 -0.04 1.49 1.19 3fa3H1 ILE 236 HG13 -0.20 0.21 -0.56 -0.04 1.21 0.61 3fa3H1 ILE 236 HG23 -0.32 -0.02 -0.28 -0.04 0.93 0.27 3fa3H1 ILE 236 HD13 -0.14 -0.01 -0.20 -0.04 0.88 0.48 3fa3H1 ILE 237 H -0.58 0.62 0.24 -0.55 8.25 7.98 3fa3H1 ILE 237 HA -0.46 0.21 0.93 -0.75 4.18 4.11 3fa3H1 ILE 237 HB -0.08 0.01 -0.06 -0.04 1.89 1.72 3fa3H1 ILE 237 HG12 -1.09 -0.04 -0.16 -0.04 1.49 0.15 3fa3H1 ILE 237 HG13 -0.50 -0.01 0.05 -0.04 1.21 0.71 3fa3H1 ILE 237 HG23 -0.13 -0.01 0.00 -0.04 0.93 0.75 3fa3H1 ILE 237 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 3fa3H1 ILE 238 H -0.64 0.35 0.29 -0.55 8.25 7.70 3fa3H1 ILE 238 HA -0.57 0.44 0.95 -0.75 4.18 4.25 3fa3H1 ILE 238 HB -0.76 -0.12 -0.06 -0.04 1.89 0.90 3fa3H1 ILE 238 HG12 -0.69 0.17 -0.12 -0.04 1.49 0.81 3fa3H1 ILE 238 HG13 -0.58 -0.21 0.10 -0.04 1.21 0.49 3fa3H1 ILE 238 HG23 -0.52 0.05 -0.24 -0.04 0.93 0.18 3fa3H1 ILE 238 HD13 -0.92 -0.03 -0.16 -0.04 0.88 -0.27 3fa3H1 PHE 239 H -0.14 0.36 0.11 -0.55 8.34 8.11 3fa3H1 PHE 239 HA -0.12 0.36 0.90 -0.75 4.62 5.01 3fa3H1 PHE 239 HB2 -0.10 -0.14 0.27 -0.04 3.15 3.14 3fa3H1 PHE 239 HB3 -0.06 0.00 0.16 -0.04 3.06 3.13 3fa3H1 PHE 239 HD2 -0.11 0.09 -0.06 -0.04 7.28 7.15 3fa3H1 PHE 239 HE2 -0.04 0.05 -0.08 -0.04 7.38 7.27 3fa3H1 PHE 239 HZ 0.00 -0.08 -0.05 -0.04 7.32 7.16 3fa3H1 PRO 240 HA 0.12 0.06 0.24 -0.51 4.44 4.35 3fa3H1 PRO 240 HB2 -0.98 0.05 0.04 -0.04 2.28 1.35 3fa3H1 PRO 240 HB3 -0.25 -0.10 0.09 -0.04 2.02 1.72 3fa3H1 PRO 240 HG2 -0.15 0.02 -0.05 -0.04 2.03 1.81 3fa3H1 PRO 240 HG3 -0.00 0.06 -0.05 -0.04 2.03 1.99 3fa3H1 PRO 240 HD2 -0.16 0.18 -0.17 -0.04 3.68 3.49 3fa3H1 PRO 240 HD3 -0.26 0.18 -0.51 -0.04 3.65 3.02 3fa3H1 PHE 241 H -0.03 0.15 -0.45 -0.55 8.34 7.46 3fa3H1 PHE 241 HA 0.05 0.11 0.89 -0.75 4.62 4.91 3fa3H1 PHE 241 HB2 0.01 0.07 0.07 -0.04 3.15 3.26 3fa3H1 PHE 241 HB3 0.01 -0.01 0.14 -0.04 3.06 3.16 3fa3H1 PHE 241 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 3fa3H1 PHE 241 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 3fa3H1 PHE 241 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 3fa3H1 ALA 242 H 0.11 0.55 0.05 -0.55 8.40 8.57 3fa3H1 ALA 242 HA 0.04 0.07 0.37 -0.75 4.34 4.07 3fa3H1 ALA 242 HB3 0.02 0.02 0.22 -0.04 1.41 1.63 3fa3H1 ALA 243 H 0.15 0.18 -0.04 -0.55 8.40 8.14 3fa3H1 ALA 243 HA 0.10 0.26 0.96 -0.75 4.34 4.91 3fa3H1 ALA 243 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 3fa3H1 LEU 244 H 0.21 0.09 0.06 -0.55 8.37 8.18 3fa3H1 LEU 244 HA -0.08 0.08 0.37 -0.75 4.35 3.97 3fa3H1 LEU 244 HB2 -0.06 -0.01 0.16 -0.04 1.64 1.69 3fa3H1 LEU 244 HB3 0.19 -0.02 0.11 -0.04 1.64 1.89 3fa3H1 LEU 244 HG -0.33 0.05 0.06 -0.04 1.64 1.38 3fa3H1 LEU 244 HD13 -0.36 -0.01 0.02 -0.04 0.93 0.54 3fa3H1 LEU 244 HD23 -0.14 0.01 -0.13 -0.04 0.89 0.59 3fa3H1 GLY 245 H 0.11 0.34 -0.35 -0.55 8.43 7.99 3fa3H1 GLY 245 HA2 -0.03 0.02 0.38 -0.51 4.01 3.87 3fa3H1 GLY 245 HA3 0.04 0.14 0.31 -0.51 4.01 3.98 3fa3H1 PRO 246 HA 0.02 0.02 0.42 -0.51 4.44 4.39 3fa3H1 PRO 246 HB2 0.05 0.08 0.06 -0.04 2.28 2.43 3fa3H1 PRO 246 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 3fa3H1 PRO 246 HG2 0.04 0.27 0.18 -0.04 2.03 2.48 3fa3H1 PRO 246 HG3 0.03 -0.01 0.09 -0.04 2.03 2.10 3fa3H1 PRO 246 HD2 0.08 0.01 -0.33 -0.04 3.68 3.40 3fa3H1 PRO 246 HD3 0.06 0.13 0.08 -0.04 3.65 3.88 3fa3H1 ALA 247 H 0.06 0.49 -0.38 -0.55 8.40 8.02 3fa3H1 ALA 247 HA 0.05 0.03 0.48 -0.75 4.34 4.15 3fa3H1 ALA 247 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 3fa3H1 VAL 248 H -0.01 0.50 -0.15 -0.55 8.24 8.03 3fa3H1 VAL 248 HA -0.01 0.05 0.49 -0.75 4.13 3.90 3fa3H1 VAL 248 HB -0.04 0.13 0.22 -0.04 2.12 2.38 3fa3H1 VAL 248 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3fa3H1 VAL 248 HG23 -0.07 0.03 0.05 -0.04 0.95 0.92 3fa3H1 ALA 249 H -0.01 0.43 0.01 -0.55 8.40 8.29 3fa3H1 ALA 249 HA -0.01 0.03 0.47 -0.75 4.34 4.08 3fa3H1 ALA 249 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3fa3H1 ALA 250 H 0.01 0.54 -0.13 -0.55 8.40 8.27 3fa3H1 ALA 250 HA 0.00 0.01 0.34 -0.75 4.34 3.94 3fa3H1 ALA 250 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 3fa3H1 MET 251 H 0.01 0.58 -0.12 -0.55 8.47 8.40 3fa3H1 MET 251 HA 0.01 0.00 0.36 -0.75 4.52 4.14 3fa3H1 MET 251 HB2 0.01 0.10 0.18 -0.04 2.15 2.40 3fa3H1 MET 251 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 3fa3H1 MET 251 HG2 0.02 -0.05 0.04 -0.04 2.63 2.60 3fa3H1 MET 251 HG3 0.03 0.14 0.13 -0.04 2.56 2.81 3fa3H1 MET 251 HE3 0.02 -0.00 -0.13 -0.04 2.10 1.95 3fa3H1 ARG 252 H -0.00 0.58 -0.22 -0.55 8.46 8.26 3fa3H1 ARG 252 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 3fa3H1 ARG 252 HB2 -0.01 0.27 0.21 -0.04 1.90 2.33 3fa3H1 ARG 252 HB3 -0.01 0.04 0.14 -0.04 1.80 1.93 3fa3H1 ARG 252 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 3fa3H1 ARG 252 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 3fa3H1 ARG 252 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 3fa3H1 ARG 252 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3fa3H1 GLU 253 H -0.00 0.57 -0.04 -0.55 8.60 8.58 3fa3H1 GLU 253 HA -0.00 0.02 0.46 -0.75 4.29 4.02 3fa3H1 GLU 253 HB2 -0.00 0.14 0.17 -0.04 2.09 2.36 3fa3H1 GLU 253 HB3 -0.00 0.06 0.02 -0.04 1.99 2.02 3fa3H1 GLU 253 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3fa3H1 GLU 253 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 3fa3H1 ALA 254 H 0.00 0.53 -0.21 -0.55 8.40 8.17 3fa3H1 ALA 254 HA -0.00 0.04 0.39 -0.75 4.34 4.02 3fa3H1 ALA 254 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3fa3H1 MET 255 H 0.00 0.68 -0.08 -0.55 8.47 8.52 3fa3H1 MET 255 HA 0.00 0.02 0.63 -0.75 4.52 4.42 3fa3H1 MET 255 HB2 -0.00 0.12 0.16 -0.04 2.15 2.39 3fa3H1 MET 255 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 3fa3H1 MET 255 HG2 0.00 0.21 0.12 -0.04 2.63 2.92 3fa3H1 MET 255 HG3 0.00 -0.06 0.00 -0.04 2.56 2.47 3fa3H1 MET 255 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 3fa3H1 GLU 256 H -0.00 0.47 -0.16 -0.55 8.60 8.36 3fa3H1 GLU 256 HA -0.00 0.04 0.57 -0.75 4.29 4.15 3fa3H1 GLU 256 HB2 -0.00 0.09 0.17 -0.04 2.09 2.31 3fa3H1 GLU 256 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 3fa3H1 GLU 256 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 3fa3H1 GLU 256 HG3 -0.00 0.06 0.05 -0.04 2.34 2.40 3fa3H1 LYS 257 H -0.00 0.41 -0.21 -0.55 8.42 8.06 3fa3H1 LYS 257 HA -0.00 0.01 0.45 -0.75 4.32 4.03 3fa3H1 LYS 257 HB2 -0.00 0.07 0.17 -0.04 1.87 2.07 3fa3H1 LYS 257 HB3 -0.00 0.16 0.21 -0.04 1.79 2.11 3fa3H1 LYS 257 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.36 3fa3H1 LYS 257 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 3fa3H1 LYS 257 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.58 3fa3H1 LYS 257 HD3 -0.00 0.10 0.05 -0.04 1.68 1.78 3fa3H1 LYS 257 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3fa3H1 LYS 257 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.86 3fa3H1 LEU 258 H -0.00 0.50 -0.09 -0.55 8.37 8.23 3fa3H1 LEU 258 HA -0.00 0.02 0.28 -0.75 4.35 3.90 3fa3H1 LEU 258 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 3fa3H1 LEU 258 HB3 -0.00 0.10 0.13 -0.04 1.64 1.83 3fa3H1 LEU 258 HG 0.00 0.04 -0.28 -0.04 1.64 1.36 3fa3H1 LEU 258 HD13 -0.00 -0.05 -0.24 -0.04 0.93 0.60 3fa3H1 LEU 258 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3fa3H1 LYS 259 H -0.00 0.38 -0.39 -0.55 8.42 7.86 3fa3H1 LYS 259 HA -0.00 0.01 0.38 -0.75 4.32 3.95 3fa3H1 LYS 259 HB2 -0.00 0.09 0.14 -0.04 1.87 2.06 3fa3H1 LYS 259 HB3 -0.00 0.07 0.16 -0.04 1.79 1.98 3fa3H1 LYS 259 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 3fa3H1 LYS 259 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.34 3fa3H1 LYS 259 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3fa3H1 LYS 259 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.64 3fa3H1 LYS 259 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3fa3H1 LYS 259 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3fa3H1 ARG 260 H -0.00 0.50 -0.02 -0.55 8.46 8.38 3fa3H1 ARG 260 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 3fa3H1 ARG 260 HB2 -0.00 0.05 0.10 -0.04 1.90 2.01 3fa3H1 ARG 260 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 3fa3H1 ARG 260 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 3fa3H1 ARG 260 HG3 -0.00 0.13 0.11 -0.04 1.67 1.86 3fa3H1 ARG 260 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 3fa3H1 ARG 260 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.12 3fa3H1 ASP 261 H -0.00 0.47 -0.26 -0.55 8.40 8.06 3fa3H1 ASP 261 HA -0.00 0.01 0.24 -0.75 4.63 4.12 3fa3H1 ASP 261 HB2 -0.00 0.17 0.16 -0.04 2.71 3.00 3fa3H1 ASP 261 HB3 -0.00 -0.10 -0.02 -0.04 2.70 2.53 3fa3H1 GLY 262 H -0.00 0.37 0.17 -0.55 8.43 8.41 3fa3H1 GLY 262 HA2 -0.00 0.03 0.33 -0.51 4.01 3.85 3fa3H1 GLY 262 HA3 -0.00 0.15 0.88 -0.51 4.01 4.53 3fa3H1 ILE 263 H -0.00 0.30 0.11 -0.55 8.25 8.11 3fa3H1 ILE 263 HA -0.00 0.12 0.59 -0.75 4.18 4.14 3fa3H1 ILE 263 HB -0.00 0.15 -0.16 -0.04 1.89 1.84 3fa3H1 ILE 263 HG12 -0.00 -0.10 -0.00 -0.04 1.49 1.34 3fa3H1 ILE 263 HG13 -0.00 0.02 0.17 -0.04 1.21 1.35 3fa3H1 ILE 263 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 3fa3H1 ILE 263 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 3fa3H1 PRO 264 HA -0.00 0.13 0.52 -0.51 4.44 4.58 3fa3H1 PRO 264 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.17 3fa3H1 PRO 264 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 3fa3H1 PRO 264 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 3fa3H1 PRO 264 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 3fa3H1 PRO 264 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 3fa3H1 PRO 264 HD3 -0.00 0.20 0.17 -0.04 3.65 3.98 3fa3H1 GLY 265 H -0.01 0.06 -0.23 -0.55 8.43 7.71 3fa3H1 GLY 265 HA2 -0.01 0.03 0.23 -0.51 4.01 3.75 3fa3H1 GLY 265 HA3 -0.00 0.08 0.39 -0.51 4.01 3.96 3fa3H1 LEU 266 H -0.01 0.00 -0.16 -0.55 8.37 7.66 3fa3H1 LEU 266 HA -0.01 0.10 0.53 -0.75 4.35 4.22 3fa3H1 LEU 266 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 3fa3H1 LEU 266 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 3fa3H1 LEU 266 HG -0.01 -0.01 -0.07 -0.04 1.64 1.50 3fa3H1 LEU 266 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.87 3fa3H1 LEU 266 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3fa3H1 ASP 267 H -0.01 0.08 0.12 -0.55 8.40 8.04 3fa3H1 ASP 267 HA -0.01 0.11 0.26 -0.75 4.63 4.23 3fa3H1 ASP 267 HB2 -0.01 0.10 0.13 -0.04 2.71 2.88 3fa3H1 ASP 267 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 3fa3H1 LYS 268 H -0.01 0.17 0.15 -0.55 8.42 8.17 3fa3H1 LYS 268 HA -0.01 0.11 0.28 -0.75 4.32 3.94 3fa3H1 LYS 268 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 3fa3H1 LYS 268 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3fa3H1 LYS 268 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.49 3fa3H1 LYS 268 HG3 -0.01 0.02 0.03 -0.04 1.46 1.47 3fa3H1 LYS 268 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3fa3H1 LYS 268 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 3fa3H1 LYS 268 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 3fa3H1 LYS 268 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3fa3H1 GLU 269 H -0.01 -0.01 -0.42 -0.55 8.60 7.61 3fa3H1 GLU 269 HA -0.01 0.05 0.38 -0.75 4.29 3.95 3fa3H1 GLU 269 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 3fa3H1 GLU 269 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.87 3fa3H1 GLU 269 HG2 -0.02 -0.02 -0.11 -0.04 2.34 2.16 3fa3H1 GLU 269 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 3fa3H1 MET 270 H -0.02 0.92 -0.29 -0.55 8.47 8.53 3fa3H1 MET 270 HA -0.04 0.10 0.49 -0.75 4.52 4.31 3fa3H1 MET 270 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 3fa3H1 MET 270 HB3 -0.05 -0.01 0.12 -0.04 2.03 2.05 3fa3H1 MET 270 HG2 -0.04 0.04 -0.10 -0.04 2.63 2.49 3fa3H1 MET 270 HG3 -0.02 -0.07 -0.10 -0.04 2.56 2.32 3fa3H1 MET 270 HE3 -0.01 -0.03 0.04 -0.04 2.10 2.06 3fa3H1 THR 271 H -0.04 0.37 0.07 -0.55 8.28 8.14 3fa3H1 THR 271 HA -0.06 0.20 0.54 -0.75 4.39 4.32 3fa3H1 THR 271 HB -0.03 0.03 0.14 -0.04 4.32 4.42 3fa3H1 THR 271 HG23 -0.02 0.06 0.01 -0.04 1.22 1.22 3fa3H1 PRO 272 HA -0.47 0.09 0.43 -0.51 4.44 3.98 3fa3H1 PRO 272 HB2 -0.05 0.04 0.08 -0.04 2.28 2.31 3fa3H1 PRO 272 HB3 -0.26 0.06 0.10 -0.04 2.02 1.88 3fa3H1 PRO 272 HG2 -0.02 0.09 0.10 -0.04 2.03 2.16 3fa3H1 PRO 272 HG3 -0.09 0.08 0.11 -0.04 2.03 2.08 3fa3H1 PRO 272 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 3fa3H1 PRO 272 HD3 -0.06 0.18 0.24 -0.04 3.65 3.97 3fa3H1 GLN 273 H -0.04 0.18 -0.11 -0.55 8.47 7.95 3fa3H1 GLN 273 HA 0.20 0.08 0.41 -0.75 4.36 4.29 3fa3H1 GLN 273 HB2 0.01 -0.05 0.05 -0.04 2.15 2.12 3fa3H1 GLN 273 HB3 0.05 0.01 -0.08 -0.04 2.02 1.96 3fa3H1 GLN 273 HG2 0.06 0.01 -0.04 -0.04 2.40 2.39 3fa3H1 GLN 273 HG3 0.14 0.04 0.03 -0.04 2.39 2.56 3fa3H1 GLN 273 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 3fa3H1 GLN 273 HE22 0.11 0.09 0.06 -0.04 7.69 7.90 3fa3H1 MET 274 H -0.05 0.09 -0.22 -0.55 8.47 7.74 3fa3H1 MET 274 HA -0.02 0.02 0.34 -0.75 4.52 4.11 3fa3H1 MET 274 HB2 -0.03 -0.01 0.17 -0.04 2.15 2.24 3fa3H1 MET 274 HB3 -0.05 0.07 0.21 -0.04 2.03 2.21 3fa3H1 MET 274 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.55 3fa3H1 MET 274 HG3 -0.02 0.07 0.03 -0.04 2.56 2.60 3fa3H1 MET 274 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 3fa3H1 LEU 275 H -0.16 0.65 -0.20 -0.55 8.37 8.12 3fa3H1 LEU 275 HA -0.07 -0.02 0.40 -0.75 4.35 3.91 3fa3H1 LEU 275 HB2 -0.33 0.12 0.12 -0.04 1.64 1.51 3fa3H1 LEU 275 HB3 -0.26 -0.03 -0.00 -0.04 1.64 1.31 3fa3H1 LEU 275 HG -0.10 -0.04 -0.02 -0.04 1.64 1.43 3fa3H1 LEU 275 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3fa3H1 LEU 275 HD23 -0.13 0.02 -0.15 -0.04 0.89 0.59 3fa3H1 PHE 276 H -0.33 0.78 0.03 -0.55 8.34 8.27 3fa3H1 PHE 276 HA -0.02 -0.01 0.31 -0.75 4.62 4.14 3fa3H1 PHE 276 HB2 -0.02 0.05 0.17 -0.04 3.15 3.31 3fa3H1 PHE 276 HB3 -0.03 -0.08 -0.02 -0.04 3.06 2.89 3fa3H1 PHE 276 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 3fa3H1 PHE 276 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.27 3fa3H1 PHE 276 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 3fa3H1 ARG 277 H 0.08 0.90 -0.17 -0.55 8.46 8.72 3fa3H1 ARG 277 HA 0.04 -0.26 0.52 -0.75 4.34 3.89 3fa3H1 ARG 277 HB2 0.03 0.23 0.14 -0.04 1.90 2.26 3fa3H1 ARG 277 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 3fa3H1 ARG 277 HG2 0.00 0.03 -0.00 -0.04 1.67 1.66 3fa3H1 ARG 277 HG3 0.01 -0.19 0.11 -0.04 1.67 1.55 3fa3H1 ARG 277 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3fa3H1 ARG 277 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3fa3H1 VAL 278 H 0.01 0.51 -0.03 -0.55 8.24 8.18 3fa3H1 VAL 278 HA 0.01 0.02 0.57 -0.75 4.13 3.98 3fa3H1 VAL 278 HB 0.01 0.11 0.07 -0.04 2.12 2.26 3fa3H1 VAL 278 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 3fa3H1 VAL 278 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 3fa3H1 CYS 279 H 0.05 0.36 -0.46 -0.55 8.50 7.91 3fa3H1 CYS 279 HA 0.00 0.15 0.82 -0.75 4.58 4.80 3fa3H1 CYS 279 HB2 0.08 0.11 0.13 -0.04 2.97 3.25 3fa3H1 CYS 279 HB3 0.02 -0.04 0.19 -0.04 2.97 3.10 3fa3H1 GLY 280 H 0.00 0.45 -0.20 -0.55 8.43 8.13 3fa3H1 GLY 280 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 3fa3H1 GLY 280 HA3 -0.02 0.13 0.32 -0.51 4.01 3.92 3fa3H1 LEU 281 H 0.01 0.35 -0.04 -0.55 8.37 8.14 3fa3H1 LEU 281 HA -0.10 0.09 0.32 -0.75 4.35 3.91 3fa3H1 LEU 281 HB2 0.04 0.05 -0.22 -0.04 1.64 1.47 3fa3H1 LEU 281 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 3fa3H1 LEU 281 HG -0.11 -0.03 -0.31 -0.04 1.64 1.15 3fa3H1 LEU 281 HD13 -0.21 0.00 -0.02 -0.04 0.93 0.66 3fa3H1 LEU 281 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 3fa3H1 ASP 282 H -0.04 0.13 -0.21 -0.55 8.40 7.74 3fa3H1 ASP 282 HA -0.09 0.05 0.24 -0.75 4.63 4.07 3fa3H1 ASP 282 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 3fa3H1 ASP 282 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 3fa3H1 GLU 283 H -0.05 0.10 -0.22 -0.55 8.60 7.89 3fa3H1 GLU 283 HA -0.04 0.07 0.55 -0.75 4.29 4.12 3fa3H1 GLU 283 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.14 3fa3H1 GLU 283 HB3 -0.03 0.08 0.04 -0.04 1.99 2.04 3fa3H1 GLU 283 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 3fa3H1 GLU 283 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 3fa3H1 SER 284 H -0.09 0.60 -0.06 -0.55 8.46 8.38 3fa3H1 SER 284 HA -0.06 0.01 0.41 -0.75 4.49 4.10 3fa3H1 SER 284 HB2 -0.18 0.10 0.17 -0.04 3.95 4.00 3fa3H1 SER 284 HB3 -0.11 -0.07 0.02 -0.04 3.93 3.74 3fa3H1 MET 285 H -0.29 0.68 0.04 -0.55 8.47 8.35 3fa3H1 MET 285 HA -0.42 -0.04 0.42 -0.75 4.52 3.72 3fa3H1 MET 285 HB2 -0.20 0.06 0.06 -0.04 2.15 2.03 3fa3H1 MET 285 HB3 -0.14 -0.04 -0.03 -0.04 2.03 1.78 3fa3H1 MET 285 HG2 -1.27 -0.04 -0.01 -0.04 2.63 1.27 3fa3H1 MET 285 HG3 -0.89 0.05 0.03 -0.04 2.56 1.70 3fa3H1 MET 285 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 3fa3H1 LYS 286 H -0.07 0.45 -0.50 -0.55 8.42 7.75 3fa3H1 LYS 286 HA -0.00 -0.00 0.63 -0.75 4.32 4.19 3fa3H1 LYS 286 HB2 -0.03 0.21 0.17 -0.04 1.87 2.18 3fa3H1 LYS 286 HB3 -0.02 0.08 0.13 -0.04 1.79 1.93 3fa3H1 LYS 286 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 3fa3H1 LYS 286 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 3fa3H1 LYS 286 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3fa3H1 LYS 286 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 3fa3H1 LYS 286 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3fa3H1 LYS 286 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3fa3H1 VAL 287 H -0.02 0.61 0.12 -0.55 8.24 8.41 3fa3H1 VAL 287 HA 0.00 0.03 0.49 -0.75 4.13 3.90 3fa3H1 VAL 287 HB 0.00 0.14 0.19 -0.04 2.12 2.41 3fa3H1 VAL 287 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3fa3H1 VAL 287 HG23 -0.01 0.04 0.04 -0.04 0.95 0.97 3fa3H1 ASP 288 H 0.05 0.42 -0.35 -0.55 8.40 7.98 3fa3H1 ASP 288 HA 0.06 0.06 0.39 -0.75 4.63 4.39 3fa3H1 ASP 288 HB2 0.25 0.07 0.02 -0.04 2.71 3.00 3fa3H1 ASP 288 HB3 0.31 0.12 0.02 -0.04 2.70 3.11 3fa3H1 ALA 289 H 0.07 0.49 -0.04 -0.55 8.40 8.37 3fa3H1 ALA 289 HA 0.04 0.14 0.43 -0.75 4.34 4.21 3fa3H1 ALA 289 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 3fa3H1 GLN 290 H 0.02 0.44 -0.35 -0.55 8.47 8.05 3fa3H1 GLN 290 HA 0.01 0.05 0.40 -0.75 4.36 4.07 3fa3H1 GLN 290 HB2 0.01 0.18 0.15 -0.04 2.15 2.44 3fa3H1 GLN 290 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.90 3fa3H1 GLN 290 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 3fa3H1 GLN 290 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 3fa3H1 GLN 290 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 3fa3H1 GLN 290 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 3fa3H1 ALA 291 H 0.02 0.33 -0.09 -0.55 8.40 8.11 3fa3H1 ALA 291 HA 0.01 0.17 0.94 -0.75 4.34 4.70 3fa3H1 ALA 291 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 3fa3H1 GLY 292 H 0.01 0.28 -0.40 -0.55 8.43 7.78 3fa3H1 GLY 292 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3fa3H1 GLY 292 HA3 0.00 0.12 0.83 -0.51 4.01 4.45 3fa3H1 GLY 293 H 0.01 0.27 0.05 -0.55 8.43 8.22 3fa3H1 GLY 293 HA2 -0.01 0.06 0.54 -0.51 4.01 4.09 3fa3H1 GLY 293 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 3fa3H1 ALA 294 H -0.05 -0.07 0.20 -0.55 8.40 7.93 3fa3H1 ALA 294 HA -0.01 0.17 0.80 -0.75 4.34 4.55 3fa3H1 ALA 294 HB3 -0.03 0.05 -0.03 -0.04 1.41 1.36 3fa3H1 ALA 295 H -0.16 -0.00 0.15 -0.55 8.40 7.84 3fa3H1 ALA 295 HA -0.25 0.12 0.27 -0.75 4.34 3.72 3fa3H1 ALA 295 HB3 -0.55 0.02 0.11 -0.04 1.41 0.94 3fa3H1 PHE 296 H -0.05 -0.08 -0.67 -0.55 8.34 6.99 3fa3H1 PHE 296 HA -0.01 0.37 1.02 -0.75 4.62 5.24 3fa3H1 PHE 296 HB2 -0.01 0.01 -0.02 -0.04 3.15 3.09 3fa3H1 PHE 296 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 3fa3H1 PHE 296 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 3fa3H1 PHE 296 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.22 3fa3H1 PHE 296 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 3fa3H1 ASP 297 H 0.03 0.17 -0.05 -0.55 8.40 8.00 3fa3H1 ASP 297 HA 0.04 -0.11 0.62 -0.75 4.63 4.43 3fa3H1 ASP 297 HB2 -0.01 0.45 0.30 -0.04 2.71 3.40 3fa3H1 ASP 297 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.72 3fa3H1 GLY 298 H 0.04 0.07 0.21 -0.55 8.43 8.21 3fa3H1 GLY 298 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 3fa3H1 GLY 298 HA3 0.03 0.27 0.89 -0.51 4.01 4.68 3fa3H1 GLY 299 H 0.07 0.38 0.19 -0.55 8.43 8.52 3fa3H1 GLY 299 HA2 0.06 0.02 0.37 -0.51 4.01 3.94 3fa3H1 GLY 299 HA3 0.04 0.01 0.70 -0.51 4.01 4.25 3fa3H1 VAL 300 H 0.05 0.01 0.11 -0.55 8.24 7.86 3fa3H1 VAL 300 HA 0.08 0.26 0.74 -0.75 4.13 4.46 3fa3H1 VAL 300 HB 0.05 -0.09 -0.10 -0.04 2.12 1.94 3fa3H1 VAL 300 HG13 0.07 -0.01 0.03 -0.04 0.97 1.02 3fa3H1 VAL 300 HG23 0.17 0.05 -0.13 -0.04 0.95 1.00 3fa3H1 ASP 301 H 0.04 0.03 -0.01 -0.55 8.40 7.91 3fa3H1 ASP 301 HA 0.04 0.25 0.82 -0.75 4.63 4.98 3fa3H1 ASP 301 HB2 0.02 0.04 0.09 -0.04 2.71 2.83 3fa3H1 ASP 301 HB3 0.02 -0.09 0.17 -0.04 2.70 2.76 3fa3H1 LEU 302 H 0.02 0.04 0.04 -0.55 8.37 7.92 3fa3H1 LEU 302 HA 0.01 0.03 0.19 -0.75 4.35 3.83 3fa3H1 LEU 302 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.50 3fa3H1 LEU 302 HB3 0.02 0.18 0.12 -0.04 1.64 1.91 3fa3H1 LEU 302 HG 0.01 0.01 0.05 -0.04 1.64 1.67 3fa3H1 LEU 302 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3fa3H1 LEU 302 HD23 0.01 0.01 0.00 -0.04 0.89 0.87