============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 2 0.840 70.279 -42.164 36.423 -99.200 -91.000 HIS 8 0.900 55.747 -40.398 32.132 -99.200 -91.000 PHE 13 1.000 52.059 -60.250 35.291 -99.200 -91.000 HIS 17 0.900 44.586 -67.365 30.062 -99.200 -91.000 PHE 27 1.000 23.073 -75.243 10.770 -99.200 -91.000 TYR 30 0.840 14.855 -74.126 10.442 -99.200 -91.000 PHE 36 1.000 3.470 -86.278 17.936 -99.200 -91.000 PHE 43 1.000 8.040 -86.495 16.652 -99.200 -91.000 HIS 65 0.900 37.931 -71.054 8.790 -99.200 -91.000 PHE 71 1.000 36.007 -75.593 10.338 -99.200 -91.000 PHE 72 1.000 28.815 -77.225 8.381 -99.200 -91.000 TYR 77 0.840 30.141 -82.663 -0.348 -99.200 -91.000 PHE 82 1.000 17.191 -87.196 11.861 -99.200 -91.000 TYR 87 0.840 9.236 -91.445 18.715 -99.200 -91.000 PHE 131 1.000 9.332 -82.089 17.506 -99.200 -91.000 PHE 142 1.000 27.821 -87.672 10.881 -99.200 -91.000 PHE 144 1.000 32.103 -80.461 10.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fgsA1 GLU 23 HA -0.06 -0.04 0.14 -0.75 4.29 3.58 2fgsA1 GLU 23 HB2 -0.14 -0.01 0.07 -0.04 2.09 1.97 2fgsA1 GLU 23 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 2fgsA1 GLU 23 HG2 0.12 -0.02 -0.00 -0.04 2.34 2.40 2fgsA1 GLU 23 HG3 0.19 0.00 -0.20 -0.04 2.34 2.29 2fgsA1 TYR 24 H 0.16 0.24 0.12 -0.55 8.29 8.26 2fgsA1 TYR 24 HA 0.00 0.20 0.90 -0.75 4.56 4.91 2fgsA1 TYR 24 HB2 0.00 -0.02 0.03 -0.04 3.06 3.04 2fgsA1 TYR 24 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.86 2fgsA1 TYR 24 HD2 0.00 -0.02 -0.09 -0.04 7.15 7.00 2fgsA1 TYR 24 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 2fgsA1 THR 25 H 0.12 0.25 0.10 -0.55 8.28 8.19 2fgsA1 THR 25 HA 0.06 0.14 0.87 -0.75 4.39 4.71 2fgsA1 THR 25 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2fgsA1 THR 25 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 2fgsA1 LEU 26 H 0.05 0.14 0.09 -0.55 8.37 8.11 2fgsA1 LEU 26 HA 0.06 0.09 0.33 -0.75 4.35 4.07 2fgsA1 LEU 26 HB2 0.03 0.02 -0.12 -0.04 1.64 1.52 2fgsA1 LEU 26 HB3 0.03 0.04 -0.00 -0.04 1.64 1.67 2fgsA1 LEU 26 HG 0.03 -0.00 0.08 -0.04 1.64 1.71 2fgsA1 LEU 26 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2fgsA1 LEU 26 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 2fgsA1 ASP 27 H 0.06 0.20 0.11 -0.55 8.40 8.22 2fgsA1 ASP 27 HA 0.06 0.12 0.69 -0.75 4.63 4.74 2fgsA1 ASP 27 HB2 0.08 0.11 0.11 -0.04 2.71 2.97 2fgsA1 ASP 27 HB3 0.10 0.02 0.18 -0.04 2.70 2.97 2fgsA1 LYS 28 H 0.02 0.32 0.10 -0.55 8.42 8.31 2fgsA1 LYS 28 HA 0.01 0.06 0.29 -0.75 4.32 3.93 2fgsA1 LYS 28 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 2fgsA1 LYS 28 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 2fgsA1 LYS 28 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.39 2fgsA1 LYS 28 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 2fgsA1 LYS 28 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2fgsA1 LYS 28 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2fgsA1 LYS 28 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2fgsA1 LYS 28 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2fgsA1 ALA 29 H -0.01 0.03 -0.37 -0.55 8.40 7.50 2fgsA1 ALA 29 HA -0.13 0.15 0.49 -0.75 4.34 4.09 2fgsA1 ALA 29 HB3 -0.18 0.00 0.05 -0.04 1.41 1.24 2fgsA1 HIS 30 H 0.03 0.43 -0.32 -0.55 8.41 8.00 2fgsA1 HIS 30 HA -0.00 0.17 0.71 -0.75 4.63 4.76 2fgsA1 HIS 30 HB2 0.00 -0.02 0.02 -0.04 3.26 3.22 2fgsA1 HIS 30 HB3 0.00 -0.02 0.17 -0.04 3.20 3.31 2fgsA1 HIS 30 HD2 -0.00 -0.00 0.03 -0.04 6.97 6.96 2fgsA1 HIS 30 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2fgsA1 THR 31 H 0.02 0.22 -0.07 -0.55 8.28 7.89 2fgsA1 THR 31 HA 0.03 0.13 0.84 -0.75 4.39 4.64 2fgsA1 THR 31 HB 0.02 -0.03 -0.02 -0.04 4.32 4.26 2fgsA1 THR 31 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 2fgsA1 ASP 32 H 0.01 0.23 0.07 -0.55 8.40 8.16 2fgsA1 ASP 32 HA -0.01 0.15 0.73 -0.75 4.63 4.75 2fgsA1 ASP 32 HB2 -0.01 0.07 -0.18 -0.04 2.71 2.54 2fgsA1 ASP 32 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2fgsA1 VAL 33 H 0.01 0.20 0.00 -0.55 8.24 7.90 2fgsA1 VAL 33 HA 0.03 0.14 0.76 -0.75 4.13 4.30 2fgsA1 VAL 33 HB 0.04 -0.00 0.19 -0.04 2.12 2.31 2fgsA1 VAL 33 HG13 0.06 0.01 -0.03 -0.04 0.97 0.96 2fgsA1 VAL 33 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.87 2fgsA1 GLY 34 H 0.02 0.27 0.08 -0.55 8.43 8.25 2fgsA1 GLY 34 HA2 -0.08 0.10 0.48 -0.51 4.01 4.00 2fgsA1 GLY 34 HA3 -0.06 0.03 0.18 -0.51 4.01 3.65 2fgsA1 PHE 35 H -0.49 0.21 0.21 -0.55 8.34 7.71 2fgsA1 PHE 35 HA -0.01 0.19 0.73 -0.75 4.62 4.77 2fgsA1 PHE 35 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 2fgsA1 PHE 35 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 2fgsA1 PHE 35 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.05 2fgsA1 PHE 35 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 2fgsA1 PHE 35 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 2fgsA1 LYS 36 H 0.18 0.31 0.11 -0.55 8.42 8.47 2fgsA1 LYS 36 HA -0.00 0.11 0.74 -0.75 4.32 4.42 2fgsA1 LYS 36 HB2 -0.01 0.01 -0.29 -0.04 1.87 1.54 2fgsA1 LYS 36 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 2fgsA1 LYS 36 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.33 2fgsA1 LYS 36 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 2fgsA1 LYS 36 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2fgsA1 LYS 36 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2fgsA1 LYS 36 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2fgsA1 LYS 36 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2fgsA1 ILE 37 H 0.06 0.26 0.11 -0.55 8.25 8.13 2fgsA1 ILE 37 HA 0.06 0.12 0.80 -0.75 4.18 4.40 2fgsA1 ILE 37 HB 0.09 0.03 -0.17 -0.04 1.89 1.80 2fgsA1 ILE 37 HG12 0.04 0.13 -0.22 -0.04 1.49 1.39 2fgsA1 ILE 37 HG13 0.03 -0.02 0.09 -0.04 1.21 1.27 2fgsA1 ILE 37 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 2fgsA1 ILE 37 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2fgsA1 LYS 38 H 0.05 0.14 0.13 -0.55 8.42 8.18 2fgsA1 LYS 38 HA 0.10 0.10 0.64 -0.75 4.32 4.41 2fgsA1 LYS 38 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 2fgsA1 LYS 38 HB3 0.06 0.04 -0.03 -0.04 1.79 1.81 2fgsA1 LYS 38 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 2fgsA1 LYS 38 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.35 2fgsA1 LYS 38 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2fgsA1 LYS 38 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 2fgsA1 LYS 38 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2fgsA1 LYS 38 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2fgsA1 HIS 39 H 0.34 0.23 0.24 -0.55 8.41 8.67 2fgsA1 HIS 39 HA 0.01 0.13 0.59 -0.75 4.63 4.61 2fgsA1 HIS 39 HB2 0.01 0.00 0.14 -0.04 3.26 3.38 2fgsA1 HIS 39 HB3 0.02 0.03 -0.13 -0.04 3.20 3.08 2fgsA1 HIS 39 HD2 0.02 0.01 -0.04 -0.04 6.97 6.91 2fgsA1 HIS 39 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2fgsA1 LEU 40 H -0.00 0.14 0.14 -0.55 8.37 8.11 2fgsA1 LEU 40 HA -0.13 0.15 0.84 -0.75 4.35 4.46 2fgsA1 LEU 40 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.63 2fgsA1 LEU 40 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.59 2fgsA1 LEU 40 HG -0.00 -0.05 -0.08 -0.04 1.64 1.48 2fgsA1 LEU 40 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2fgsA1 LEU 40 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2fgsA1 GLN 41 H -0.13 0.25 0.17 -0.55 8.47 8.21 2fgsA1 GLN 41 HA -0.11 0.13 0.80 -0.75 4.36 4.43 2fgsA1 GLN 41 HB2 -0.12 -0.02 0.05 -0.04 2.15 2.03 2fgsA1 GLN 41 HB3 -0.07 0.05 -0.03 -0.04 2.02 1.93 2fgsA1 GLN 41 HG2 -0.33 0.15 -0.18 -0.04 2.40 2.00 2fgsA1 GLN 41 HG3 -0.50 -0.01 -0.28 -0.04 2.39 1.56 2fgsA1 GLN 41 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 2fgsA1 GLN 41 HE22 0.06 0.03 -0.01 -0.04 7.69 7.73 2fgsA1 ILE 42 H -0.03 0.15 0.13 -0.55 8.25 7.95 2fgsA1 ILE 42 HA -0.02 0.19 0.90 -0.75 4.18 4.49 2fgsA1 ILE 42 HB -0.01 0.00 0.03 -0.04 1.89 1.87 2fgsA1 ILE 42 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.23 2fgsA1 ILE 42 HG13 -0.01 0.05 0.09 -0.04 1.21 1.30 2fgsA1 ILE 42 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.93 2fgsA1 ILE 42 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 2fgsA1 SER 43 H -0.01 0.33 0.23 -0.55 8.46 8.46 2fgsA1 SER 43 HA -0.01 0.09 0.59 -0.75 4.49 4.41 2fgsA1 SER 43 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2fgsA1 SER 43 HB3 -0.01 0.04 -0.16 -0.04 3.93 3.76 2fgsA1 ASN 44 H -0.01 0.13 0.14 -0.55 8.53 8.24 2fgsA1 ASN 44 HA -0.00 0.13 0.85 -0.75 4.76 4.98 2fgsA1 ASN 44 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 2fgsA1 ASN 44 HB3 -0.01 0.05 -0.15 -0.04 2.79 2.65 2fgsA1 ASN 44 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2fgsA1 ASN 44 HD22 -0.01 0.06 0.09 -0.04 7.74 7.85 2fgsA1 VAL 45 H -0.01 0.18 0.17 -0.55 8.24 8.04 2fgsA1 VAL 45 HA -0.02 0.15 0.84 -0.75 4.13 4.35 2fgsA1 VAL 45 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 2fgsA1 VAL 45 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.84 2fgsA1 VAL 45 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2fgsA1 LYS 46 H -0.03 0.22 0.10 -0.55 8.42 8.15 2fgsA1 LYS 46 HA -0.04 0.16 0.86 -0.75 4.32 4.55 2fgsA1 LYS 46 HB2 -0.03 0.01 0.04 -0.04 1.87 1.84 2fgsA1 LYS 46 HB3 -0.04 0.02 0.07 -0.04 1.79 1.80 2fgsA1 LYS 46 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 2fgsA1 LYS 46 HG3 -0.02 0.00 -0.18 -0.04 1.46 1.22 2fgsA1 LYS 46 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2fgsA1 LYS 46 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 2fgsA1 LYS 46 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2fgsA1 LYS 46 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2fgsA1 GLY 47 H -0.07 0.31 0.23 -0.55 8.43 8.36 2fgsA1 GLY 47 HA2 -0.11 0.23 0.71 -0.51 4.01 4.32 2fgsA1 GLY 47 HA3 -0.15 -0.03 0.27 -0.51 4.01 3.59 2fgsA1 ASN 48 H -0.20 0.42 0.28 -0.55 8.53 8.48 2fgsA1 ASN 48 HA -0.15 0.17 0.58 -0.75 4.76 4.61 2fgsA1 ASN 48 HB2 -0.03 -0.05 0.20 -0.04 2.88 2.96 2fgsA1 ASN 48 HB3 -0.06 0.07 0.04 -0.04 2.79 2.79 2fgsA1 ASN 48 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 2fgsA1 ASN 48 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.67 2fgsA1 PHE 49 H 0.11 0.28 0.14 -0.55 8.34 8.31 2fgsA1 PHE 49 HA -0.01 0.30 0.81 -0.75 4.62 4.96 2fgsA1 PHE 49 HB2 -0.05 -0.02 -0.04 -0.04 3.15 3.00 2fgsA1 PHE 49 HB3 0.01 0.06 -0.12 -0.04 3.06 2.97 2fgsA1 PHE 49 HD2 -0.12 0.02 -0.20 -0.04 7.28 6.94 2fgsA1 PHE 49 HE2 -0.24 0.02 -0.11 -0.04 7.38 7.02 2fgsA1 PHE 49 HZ -0.06 0.01 -0.12 -0.04 7.32 7.11 2fgsA1 LYS 50 H 0.13 0.58 0.21 -0.55 8.42 8.78 2fgsA1 LYS 50 HA 0.18 0.11 0.58 -0.75 4.32 4.44 2fgsA1 LYS 50 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 2fgsA1 LYS 50 HB3 0.05 0.01 0.09 -0.04 1.79 1.91 2fgsA1 LYS 50 HG2 0.03 0.00 0.08 -0.04 1.46 1.53 2fgsA1 LYS 50 HG3 0.04 -0.01 0.07 -0.04 1.46 1.51 2fgsA1 LYS 50 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2fgsA1 LYS 50 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2fgsA1 LYS 50 HE2 -0.00 0.00 0.02 -0.04 2.99 2.96 2fgsA1 LYS 50 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2fgsA1 ASP 51 H 0.17 0.11 -0.00 -0.55 8.40 8.14 2fgsA1 ASP 51 HA -0.06 0.22 1.01 -0.75 4.63 5.04 2fgsA1 ASP 51 HB2 0.02 0.01 -0.01 -0.04 2.71 2.69 2fgsA1 ASP 51 HB3 0.05 -0.02 0.19 -0.04 2.70 2.87 2fgsA1 TYR 52 H -0.36 0.37 0.21 -0.55 8.29 7.96 2fgsA1 TYR 52 HA -0.04 0.06 0.82 -0.75 4.56 4.65 2fgsA1 TYR 52 HB2 -0.05 0.08 0.10 -0.04 3.06 3.14 2fgsA1 TYR 52 HB3 -0.06 -0.04 -0.09 -0.04 2.98 2.75 2fgsA1 TYR 52 HD2 0.02 -0.06 -0.45 -0.04 7.15 6.62 2fgsA1 TYR 52 HE2 0.00 0.04 -0.01 -0.04 6.85 6.85 2fgsA1 SER 53 H 0.11 0.79 0.45 -0.55 8.46 9.26 2fgsA1 SER 53 HA -0.01 0.16 0.86 -0.75 4.49 4.75 2fgsA1 SER 53 HB2 -0.01 0.05 0.07 -0.04 3.95 4.01 2fgsA1 SER 53 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.86 2fgsA1 ALA 54 H 0.06 0.26 0.22 -0.55 8.40 8.39 2fgsA1 ALA 54 HA 0.08 0.32 0.85 -0.75 4.34 4.84 2fgsA1 ALA 54 HB3 0.13 -0.00 -0.09 -0.04 1.41 1.41 2fgsA1 VAL 55 H 0.07 0.63 0.33 -0.55 8.24 8.72 2fgsA1 VAL 55 HA 0.06 0.13 0.86 -0.75 4.13 4.43 2fgsA1 VAL 55 HB 0.05 -0.04 0.18 -0.04 2.12 2.26 2fgsA1 VAL 55 HG13 0.04 0.00 -0.19 -0.04 0.97 0.79 2fgsA1 VAL 55 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 2fgsA1 ILE 56 H 0.09 0.23 0.06 -0.55 8.25 8.08 2fgsA1 ILE 56 HA 0.16 0.25 1.07 -0.75 4.18 4.90 2fgsA1 ILE 56 HB 0.13 0.01 0.09 -0.04 1.89 2.08 2fgsA1 ILE 56 HG12 0.24 0.02 -0.25 -0.04 1.49 1.46 2fgsA1 ILE 56 HG13 0.14 -0.07 -0.47 -0.04 1.21 0.78 2fgsA1 ILE 56 HG23 0.24 -0.01 -0.22 -0.04 0.93 0.89 2fgsA1 ILE 56 HD13 0.20 0.01 -0.13 -0.04 0.88 0.92 2fgsA1 ASP 57 H 0.13 0.85 0.27 -0.55 8.40 9.10 2fgsA1 ASP 57 HA 0.05 0.19 0.99 -0.75 4.63 5.10 2fgsA1 ASP 57 HB2 0.04 0.03 -0.07 -0.04 2.71 2.67 2fgsA1 ASP 57 HB3 0.05 -0.10 0.14 -0.04 2.70 2.75 2fgsA1 PHE 58 H 0.05 0.34 0.12 -0.55 8.34 8.30 2fgsA1 PHE 58 HA -0.33 0.12 0.91 -0.75 4.62 4.57 2fgsA1 PHE 58 HB2 -0.75 -0.01 -0.32 -0.04 3.15 2.03 2fgsA1 PHE 58 HB3 -0.32 0.02 -0.13 -0.04 3.06 2.59 2fgsA1 PHE 58 HD2 -1.02 -0.04 -0.44 -0.04 7.28 5.73 2fgsA1 PHE 58 HE2 -0.38 0.05 -0.42 -0.04 7.38 6.59 2fgsA1 PHE 58 HZ -0.21 0.09 -0.18 -0.04 7.32 6.98 2fgsA1 ASP 59 H -0.98 0.69 0.20 -0.55 8.40 7.77 2fgsA1 ASP 59 HA -0.33 0.26 0.94 -0.75 4.63 4.75 2fgsA1 ASP 59 HB2 -0.22 0.07 -0.04 -0.04 2.71 2.49 2fgsA1 ASP 59 HB3 -0.35 0.08 0.15 -0.04 2.70 2.54 2fgsA1 PRO 60 HA -0.24 0.08 0.26 -0.51 4.44 4.03 2fgsA1 PRO 60 HB2 -0.04 0.07 -0.06 -0.04 2.28 2.21 2fgsA1 PRO 60 HB3 0.04 0.04 0.04 -0.04 2.02 2.11 2fgsA1 PRO 60 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 2fgsA1 PRO 60 HG3 0.04 0.05 -0.00 -0.04 2.03 2.07 2fgsA1 PRO 60 HD2 -0.14 0.09 0.19 -0.04 3.68 3.78 2fgsA1 PRO 60 HD3 -0.19 0.39 0.35 -0.04 3.65 4.17 2fgsA1 ALA 61 H -0.17 0.06 -0.31 -0.55 8.40 7.43 2fgsA1 ALA 61 HA -0.07 0.14 0.53 -0.75 4.34 4.19 2fgsA1 ALA 61 HB3 -0.08 0.00 0.03 -0.04 1.41 1.32 2fgsA1 SER 62 H -0.21 0.16 -0.13 -0.55 8.46 7.73 2fgsA1 SER 62 HA -0.06 0.27 0.86 -0.75 4.49 4.81 2fgsA1 SER 62 HB2 -0.04 0.03 0.03 -0.04 3.95 3.92 2fgsA1 SER 62 HB3 -0.07 0.01 -0.10 -0.04 3.93 3.73 2fgsA1 ALA 63 H -0.29 0.18 -0.03 -0.55 8.40 7.71 2fgsA1 ALA 63 HA -0.25 -0.02 0.20 -0.75 4.34 3.51 2fgsA1 ALA 63 HB3 0.09 0.07 0.03 -0.04 1.41 1.56 2fgsA1 GLU 64 H -0.49 0.17 -0.05 -0.55 8.60 7.68 2fgsA1 GLU 64 HA -0.15 0.18 0.64 -0.75 4.29 4.21 2fgsA1 GLU 64 HB2 0.10 0.08 -0.03 -0.04 2.09 2.19 2fgsA1 GLU 64 HB3 0.20 0.09 -0.11 -0.04 1.99 2.13 2fgsA1 GLU 64 HG2 -0.14 -0.13 -0.14 -0.04 2.34 1.89 2fgsA1 GLU 64 HG3 -0.06 0.02 -0.17 -0.04 2.34 2.10 2fgsA1 PHE 65 H -0.73 0.14 0.02 -0.55 8.34 7.22 2fgsA1 PHE 65 HA -0.01 0.08 0.73 -0.75 4.62 4.67 2fgsA1 PHE 65 HB2 -0.52 -0.02 -0.02 -0.04 3.15 2.55 2fgsA1 PHE 65 HB3 -0.13 -0.00 -0.17 -0.04 3.06 2.72 2fgsA1 PHE 65 HD2 -0.55 0.02 -0.17 -0.04 7.28 6.54 2fgsA1 PHE 65 HE2 -0.68 0.02 -0.22 -0.04 7.38 6.46 2fgsA1 PHE 65 HZ -2.47 0.01 -0.23 -0.04 7.32 4.59 2fgsA1 LYS 66 H 0.06 0.79 0.38 -0.55 8.42 9.10 2fgsA1 LYS 66 HA 0.04 0.18 0.81 -0.75 4.32 4.59 2fgsA1 LYS 66 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 2fgsA1 LYS 66 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 2fgsA1 LYS 66 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 2fgsA1 LYS 66 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 2fgsA1 LYS 66 HD2 -0.04 0.06 -0.46 -0.04 1.69 1.21 2fgsA1 LYS 66 HD3 -0.10 -0.06 -0.18 -0.04 1.68 1.30 2fgsA1 LYS 66 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.84 2fgsA1 LYS 66 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2fgsA1 LYS 67 H 0.12 0.29 0.16 -0.55 8.42 8.44 2fgsA1 LYS 67 HA 0.05 0.13 0.58 -0.75 4.32 4.33 2fgsA1 LYS 67 HB2 0.03 0.19 -0.21 -0.04 1.87 1.84 2fgsA1 LYS 67 HB3 0.05 -0.11 -0.04 -0.04 1.79 1.65 2fgsA1 LYS 67 HG2 0.05 -0.06 -0.27 -0.04 1.46 1.13 2fgsA1 LYS 67 HG3 0.02 0.05 -0.09 -0.04 1.46 1.41 2fgsA1 LYS 67 HD2 0.02 0.06 -0.07 -0.04 1.69 1.66 2fgsA1 LYS 67 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 2fgsA1 LYS 67 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 2fgsA1 LYS 67 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2fgsA1 LEU 68 H 0.05 0.24 0.08 -0.55 8.37 8.19 2fgsA1 LEU 68 HA 0.12 0.39 0.87 -0.75 4.35 4.98 2fgsA1 LEU 68 HB2 0.06 -0.03 -0.10 -0.04 1.64 1.53 2fgsA1 LEU 68 HB3 0.12 -0.07 0.07 -0.04 1.64 1.72 2fgsA1 LEU 68 HG 0.18 0.08 -0.28 -0.04 1.64 1.57 2fgsA1 LEU 68 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 2fgsA1 LEU 68 HD23 0.18 -0.01 -0.18 -0.04 0.89 0.84 2fgsA1 ASP 69 H 0.09 0.59 0.25 -0.55 8.40 8.78 2fgsA1 ASP 69 HA 0.01 0.34 1.16 -0.75 4.63 5.39 2fgsA1 ASP 69 HB2 0.03 -0.09 0.16 -0.04 2.71 2.77 2fgsA1 ASP 69 HB3 0.01 0.06 0.02 -0.04 2.70 2.76 2fgsA1 VAL 70 H 0.13 0.67 0.38 -0.55 8.24 8.87 2fgsA1 VAL 70 HA 0.09 0.30 1.23 -0.75 4.13 5.00 2fgsA1 VAL 70 HB 0.10 -0.09 0.06 -0.04 2.12 2.14 2fgsA1 VAL 70 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2fgsA1 VAL 70 HG23 0.14 -0.00 -0.18 -0.04 0.95 0.87 2fgsA1 THR 71 H 0.05 0.73 0.36 -0.55 8.28 8.87 2fgsA1 THR 71 HA -0.01 0.21 0.86 -0.75 4.39 4.70 2fgsA1 THR 71 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 2fgsA1 THR 71 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2fgsA1 ILE 72 H -0.09 0.88 0.33 -0.55 8.25 8.82 2fgsA1 ILE 72 HA -0.04 0.13 1.12 -0.75 4.18 4.64 2fgsA1 ILE 72 HB -0.41 -0.01 0.12 -0.04 1.89 1.55 2fgsA1 ILE 72 HG12 -0.30 0.02 -0.12 -0.04 1.49 1.05 2fgsA1 ILE 72 HG13 -0.12 -0.08 -0.51 -0.04 1.21 0.47 2fgsA1 ILE 72 HG23 -0.87 0.00 -0.22 -0.04 0.93 -0.19 2fgsA1 ILE 72 HD13 -0.25 0.01 -0.18 -0.04 0.88 0.42 2fgsA1 LYS 73 H -0.01 0.63 0.34 -0.55 8.42 8.82 2fgsA1 LYS 73 HA -0.04 0.09 0.69 -0.75 4.32 4.30 2fgsA1 LYS 73 HB2 0.03 0.13 0.25 -0.04 1.87 2.23 2fgsA1 LYS 73 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2fgsA1 LYS 73 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.23 2fgsA1 LYS 73 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.27 2fgsA1 LYS 73 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 2fgsA1 LYS 73 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2fgsA1 LYS 73 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2fgsA1 LYS 73 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 2fgsA1 ILE 74 H -0.09 0.53 0.52 -0.55 8.25 8.66 2fgsA1 ILE 74 HA -0.13 -0.01 0.25 -0.75 4.18 3.55 2fgsA1 ILE 74 HB -0.09 0.39 0.18 -0.04 1.89 2.33 2fgsA1 ILE 74 HG12 -0.23 -0.06 0.08 -0.04 1.49 1.23 2fgsA1 ILE 74 HG13 -0.29 0.07 -0.06 -0.04 1.21 0.89 2fgsA1 ILE 74 HG23 -0.23 -0.02 -0.14 -0.04 0.93 0.50 2fgsA1 ILE 74 HD13 -0.86 -0.03 -0.03 -0.04 0.88 -0.08 2fgsA1 ALA 75 H 0.00 0.21 -0.09 -0.55 8.40 7.97 2fgsA1 ALA 75 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2fgsA1 ALA 75 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 2fgsA1 SER 76 H 0.09 0.49 -0.58 -0.55 8.46 7.92 2fgsA1 SER 76 HA 0.04 0.26 0.95 -0.75 4.49 4.98 2fgsA1 SER 76 HB2 0.07 -0.09 0.23 -0.04 3.95 4.13 2fgsA1 SER 76 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 2fgsA1 VAL 77 H 0.03 0.35 -0.09 -0.55 8.24 7.98 2fgsA1 VAL 77 HA -0.42 0.17 0.65 -0.75 4.13 3.78 2fgsA1 VAL 77 HB -0.12 -0.15 -0.11 -0.04 2.12 1.70 2fgsA1 VAL 77 HG13 -0.46 -0.00 0.00 -0.04 0.97 0.47 2fgsA1 VAL 77 HG23 0.03 0.09 0.09 -0.04 0.95 1.12 2fgsA1 ASN 78 H -0.29 0.50 0.21 -0.55 8.53 8.40 2fgsA1 ASN 78 HA -0.07 0.04 0.69 -0.75 4.76 4.66 2fgsA1 ASN 78 HB2 -0.05 0.16 -0.09 -0.04 2.88 2.86 2fgsA1 ASN 78 HB3 -0.08 -0.02 0.09 -0.04 2.79 2.73 2fgsA1 ASN 78 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 2fgsA1 ASN 78 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.67 2fgsA1 THR 79 H -0.08 0.16 0.04 -0.55 8.28 7.85 2fgsA1 THR 79 HA -0.08 0.36 1.05 -0.75 4.39 4.97 2fgsA1 THR 79 HB -0.06 0.09 0.17 -0.04 4.32 4.48 2fgsA1 THR 79 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.97 2fgsA1 GLU 80 H -0.05 -0.03 -0.26 -0.55 8.60 7.72 2fgsA1 GLU 80 HA -0.03 -0.01 0.27 -0.75 4.29 3.76 2fgsA1 GLU 80 HB2 -0.03 0.03 -0.32 -0.04 2.09 1.72 2fgsA1 GLU 80 HB3 -0.03 0.09 0.25 -0.04 1.99 2.26 2fgsA1 GLU 80 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 2fgsA1 GLU 80 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 2fgsA1 ASN 81 H -0.03 0.06 -0.18 -0.55 8.53 7.83 2fgsA1 ASN 81 HA -0.02 0.08 0.55 -0.75 4.76 4.62 2fgsA1 ASN 81 HB2 -0.02 0.35 -0.09 -0.04 2.88 3.07 2fgsA1 ASN 81 HB3 -0.03 -0.03 -0.18 -0.04 2.79 2.51 2fgsA1 ASN 81 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.97 2fgsA1 ASN 81 HD22 -0.02 0.15 0.02 -0.04 7.74 7.85 2fgsA1 GLN 82 H -0.01 0.25 0.13 -0.55 8.47 8.30 2fgsA1 GLN 82 HA -0.01 0.10 0.34 -0.75 4.36 4.03 2fgsA1 GLN 82 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 2fgsA1 GLN 82 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 2fgsA1 GLN 82 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 2fgsA1 GLN 82 HG3 0.00 -0.01 -0.22 -0.04 2.39 2.12 2fgsA1 GLN 82 HE21 0.00 0.04 0.01 -0.04 6.97 6.99 2fgsA1 GLN 82 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 2fgsA1 THR 83 H -0.01 0.12 -0.07 -0.55 8.28 7.78 2fgsA1 THR 83 HA 0.01 0.13 0.35 -0.75 4.39 4.12 2fgsA1 THR 83 HB -0.02 0.06 -0.04 -0.04 4.32 4.28 2fgsA1 THR 83 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 2fgsA1 ARG 84 H -0.01 0.10 -0.28 -0.55 8.46 7.72 2fgsA1 ARG 84 HA 0.01 0.11 0.48 -0.75 4.34 4.19 2fgsA1 ARG 84 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 2fgsA1 ARG 84 HB3 -0.04 0.07 0.01 -0.04 1.80 1.80 2fgsA1 ARG 84 HG2 -0.10 -0.03 -0.05 -0.04 1.67 1.45 2fgsA1 ARG 84 HG3 -0.04 0.02 0.00 -0.04 1.67 1.61 2fgsA1 ARG 84 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.04 2fgsA1 ARG 84 HD3 -0.07 0.03 -0.05 -0.04 3.22 3.09 2fgsA1 ASP 85 H -0.01 0.37 -0.12 -0.55 8.40 8.08 2fgsA1 ASP 85 HA -0.01 0.05 0.42 -0.75 4.63 4.33 2fgsA1 ASP 85 HB2 -0.01 0.09 0.09 -0.04 2.71 2.85 2fgsA1 ASP 85 HB3 -0.01 0.14 -0.00 -0.04 2.70 2.78 2fgsA1 ASN 86 H 0.02 0.40 -0.14 -0.55 8.53 8.27 2fgsA1 ASN 86 HA 0.05 0.08 0.56 -0.75 4.76 4.69 2fgsA1 ASN 86 HB2 0.04 0.10 0.12 -0.04 2.88 3.10 2fgsA1 ASN 86 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 2fgsA1 ASN 86 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 2fgsA1 ASN 86 HD22 0.01 -0.08 -0.04 -0.04 7.74 7.60 2fgsA1 HIS 87 H 0.10 0.34 -0.33 -0.55 8.41 7.97 2fgsA1 HIS 87 HA 0.03 0.01 0.39 -0.75 4.63 4.30 2fgsA1 HIS 87 HB2 -0.02 0.10 0.15 -0.04 3.26 3.45 2fgsA1 HIS 87 HB3 -0.11 0.09 0.14 -0.04 3.20 3.27 2fgsA1 HIS 87 HD2 0.08 -0.04 0.07 -0.04 6.97 7.03 2fgsA1 HIS 87 HE1 0.26 0.02 -0.05 -0.04 7.75 7.94 2fgsA1 LEU 88 H -0.04 0.40 -0.27 -0.55 8.37 7.92 2fgsA1 LEU 88 HA -0.39 0.03 0.39 -0.75 4.35 3.62 2fgsA1 LEU 88 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 2fgsA1 LEU 88 HB3 0.32 -0.04 0.03 -0.04 1.64 1.91 2fgsA1 LEU 88 HG -0.28 0.15 0.01 -0.04 1.64 1.47 2fgsA1 LEU 88 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2fgsA1 LEU 88 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 2fgsA1 GLN 89 H 0.10 0.35 -0.44 -0.55 8.47 7.93 2fgsA1 GLN 89 HA 0.22 -0.02 0.45 -0.75 4.36 4.26 2fgsA1 GLN 89 HB2 0.09 0.16 0.06 -0.04 2.15 2.42 2fgsA1 GLN 89 HB3 0.10 -0.12 0.06 -0.04 2.02 2.02 2fgsA1 GLN 89 HG2 0.08 0.26 0.19 -0.04 2.40 2.89 2fgsA1 GLN 89 HG3 0.07 -0.04 0.09 -0.04 2.39 2.47 2fgsA1 GLN 89 HE21 0.06 0.16 -0.08 -0.04 6.97 7.07 2fgsA1 GLN 89 HE22 0.10 0.16 0.02 -0.04 7.69 7.93 2fgsA1 GLN 90 H 0.09 0.42 -0.39 -0.55 8.47 8.05 2fgsA1 GLN 90 HA 0.10 0.08 0.26 -0.75 4.36 4.04 2fgsA1 GLN 90 HB2 0.10 0.12 0.09 -0.04 2.15 2.42 2fgsA1 GLN 90 HB3 0.11 -0.13 0.17 -0.04 2.02 2.13 2fgsA1 GLN 90 HG2 0.18 0.13 0.14 -0.04 2.40 2.81 2fgsA1 GLN 90 HG3 0.20 -0.02 0.05 -0.04 2.39 2.58 2fgsA1 GLN 90 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.93 2fgsA1 GLN 90 HE22 0.10 0.58 0.11 -0.04 7.69 8.44 2fgsA1 ASP 91 H 0.07 0.17 0.16 -0.55 8.40 8.25 2fgsA1 ASP 91 HA 0.06 0.10 0.31 -0.75 4.63 4.35 2fgsA1 ASP 91 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 2fgsA1 ASP 91 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 2fgsA1 ASP 92 H -0.01 0.04 -0.28 -0.55 8.40 7.59 2fgsA1 ASP 92 HA -0.23 0.15 0.63 -0.75 4.63 4.43 2fgsA1 ASP 92 HB2 -0.34 -0.01 0.09 -0.04 2.71 2.41 2fgsA1 ASP 92 HB3 -0.11 -0.00 0.02 -0.04 2.70 2.58 2fgsA1 PHE 93 H -0.03 0.31 -0.51 -0.55 8.34 7.56 2fgsA1 PHE 93 HA -0.69 0.06 0.69 -0.75 4.62 3.93 2fgsA1 PHE 93 HB2 -0.21 0.08 0.14 -0.04 3.15 3.12 2fgsA1 PHE 93 HB3 -0.33 0.01 0.20 -0.04 3.06 2.90 2fgsA1 PHE 93 HD2 -0.48 -0.02 -0.14 -0.04 7.28 6.60 2fgsA1 PHE 93 HE2 -0.21 -0.02 -0.08 -0.04 7.38 7.03 2fgsA1 PHE 93 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 2fgsA1 PHE 94 H 0.27 0.69 0.25 -0.55 8.34 9.00 2fgsA1 PHE 94 HA 0.37 0.07 0.37 -0.75 4.62 4.67 2fgsA1 PHE 94 HB2 0.18 0.14 0.14 -0.04 3.15 3.57 2fgsA1 PHE 94 HB3 0.18 -0.03 -0.03 -0.04 3.06 3.14 2fgsA1 PHE 94 HD2 0.19 0.02 -0.03 -0.04 7.28 7.41 2fgsA1 PHE 94 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 2fgsA1 PHE 94 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.26 2fgsA1 LYS 95 H 0.22 0.39 -0.25 -0.55 8.42 8.24 2fgsA1 LYS 95 HA 0.16 -0.03 0.17 -0.75 4.32 3.87 2fgsA1 LYS 95 HB2 0.18 0.11 -0.09 -0.04 1.87 2.02 2fgsA1 LYS 95 HB3 0.42 0.20 0.15 -0.04 1.79 2.51 2fgsA1 LYS 95 HG2 0.22 0.02 0.13 -0.04 1.46 1.78 2fgsA1 LYS 95 HG3 0.12 -0.20 0.12 -0.04 1.46 1.46 2fgsA1 LYS 95 HD2 0.07 -0.06 0.05 -0.04 1.69 1.71 2fgsA1 LYS 95 HD3 0.10 -0.00 0.08 -0.04 1.68 1.81 2fgsA1 LYS 95 HE2 0.14 0.10 0.05 -0.04 2.99 3.24 2fgsA1 LYS 95 HE3 0.22 0.01 0.04 -0.04 2.99 3.22 2fgsA1 ALA 96 H 0.21 0.34 -0.01 -0.55 8.40 8.40 2fgsA1 ALA 96 HA 0.15 0.28 -0.06 -0.75 4.34 3.96 2fgsA1 ALA 96 HB3 0.10 -0.02 0.01 -0.04 1.41 1.46 2fgsA1 LYS 97 H 0.09 0.04 -0.52 -0.55 8.42 7.47 2fgsA1 LYS 97 HA 0.03 0.06 0.44 -0.75 4.32 4.10 2fgsA1 LYS 97 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 2fgsA1 LYS 97 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 2fgsA1 LYS 97 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2fgsA1 LYS 97 HG3 -0.00 0.04 -0.14 -0.04 1.46 1.31 2fgsA1 LYS 97 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 2fgsA1 LYS 97 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2fgsA1 LYS 97 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2fgsA1 LYS 97 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2fgsA1 LYS 98 H 0.00 0.16 -0.04 -0.55 8.42 7.99 2fgsA1 LYS 98 HA -0.16 0.06 0.50 -0.75 4.32 3.97 2fgsA1 LYS 98 HB2 -0.14 -0.10 0.09 -0.04 1.87 1.68 2fgsA1 LYS 98 HB3 -0.31 0.11 0.13 -0.04 1.79 1.68 2fgsA1 LYS 98 HG2 -1.18 0.03 -0.12 -0.04 1.46 0.15 2fgsA1 LYS 98 HG3 -0.33 -0.03 0.06 -0.04 1.46 1.13 2fgsA1 LYS 98 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.50 2fgsA1 LYS 98 HD3 -0.20 0.05 0.00 -0.04 1.68 1.49 2fgsA1 LYS 98 HE2 -0.20 0.01 -0.00 -0.04 2.99 2.76 2fgsA1 LYS 98 HE3 -0.10 -0.03 0.01 -0.04 2.99 2.83 2fgsA1 TYR 99 H 0.11 0.58 -0.10 -0.55 8.29 8.32 2fgsA1 TYR 99 HA 0.04 0.16 0.84 -0.75 4.56 4.85 2fgsA1 TYR 99 HB2 0.11 0.15 0.14 -0.04 3.06 3.42 2fgsA1 TYR 99 HB3 0.07 -0.10 0.07 -0.04 2.98 2.98 2fgsA1 TYR 99 HD2 0.07 0.04 -0.02 -0.04 7.15 7.20 2fgsA1 TYR 99 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 2fgsA1 PRO 100 HA 0.05 0.11 0.36 -0.51 4.44 4.45 2fgsA1 PRO 100 HB2 0.02 -0.09 -0.03 -0.04 2.28 2.14 2fgsA1 PRO 100 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2fgsA1 PRO 100 HG2 0.03 -0.05 0.06 -0.04 2.03 2.03 2fgsA1 PRO 100 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2fgsA1 PRO 100 HD2 0.04 0.12 0.15 -0.04 3.68 3.95 2fgsA1 PRO 100 HD3 0.01 0.29 -0.26 -0.04 3.65 3.64 2fgsA1 ASP 101 H 0.06 0.19 -0.21 -0.55 8.40 7.90 2fgsA1 ASP 101 HA -0.07 0.02 1.15 -0.75 4.63 4.98 2fgsA1 ASP 101 HB2 -0.04 0.10 -0.04 -0.04 2.71 2.69 2fgsA1 ASP 101 HB3 -0.02 -0.07 -0.16 -0.04 2.70 2.40 2fgsA1 MET 102 H -0.16 0.48 0.39 -0.55 8.47 8.64 2fgsA1 MET 102 HA -0.03 0.22 1.05 -0.75 4.52 5.01 2fgsA1 MET 102 HB2 -0.09 0.30 0.32 -0.04 2.15 2.64 2fgsA1 MET 102 HB3 -0.13 -0.07 0.11 -0.04 2.03 1.89 2fgsA1 MET 102 HG2 -0.37 -0.04 0.08 -0.04 2.63 2.26 2fgsA1 MET 102 HG3 -0.20 -0.02 -0.23 -0.04 2.56 2.07 2fgsA1 MET 102 HE3 -0.20 0.03 -0.14 -0.04 2.10 1.75 2fgsA1 THR 103 H -0.00 0.42 0.34 -0.55 8.28 8.49 2fgsA1 THR 103 HA 0.00 0.24 1.15 -0.75 4.39 5.03 2fgsA1 THR 103 HB 0.01 0.07 0.01 -0.04 4.32 4.37 2fgsA1 THR 103 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2fgsA1 PHE 104 H 0.12 0.61 0.35 -0.55 8.34 8.87 2fgsA1 PHE 104 HA -0.01 0.45 0.97 -0.75 4.62 5.27 2fgsA1 PHE 104 HB2 -0.05 0.01 -0.05 -0.04 3.15 3.02 2fgsA1 PHE 104 HB3 -0.04 -0.08 0.09 -0.04 3.06 2.99 2fgsA1 PHE 104 HD2 -0.01 -0.00 -0.32 -0.04 7.28 6.91 2fgsA1 PHE 104 HE2 -0.01 -0.01 -0.28 -0.04 7.38 7.04 2fgsA1 PHE 104 HZ -0.00 -0.03 -0.35 -0.04 7.32 6.89 2fgsA1 THR 105 H -0.53 0.58 0.21 -0.55 8.28 8.00 2fgsA1 THR 105 HA -0.29 0.18 1.13 -0.75 4.39 4.65 2fgsA1 THR 105 HB -0.20 -0.07 0.19 -0.04 4.32 4.20 2fgsA1 THR 105 HG23 -0.11 0.04 -0.11 -0.04 1.22 0.99 2fgsA1 MET 106 H -0.31 0.68 0.29 -0.55 8.47 8.58 2fgsA1 MET 106 HA -0.28 -0.00 0.49 -0.75 4.52 3.97 2fgsA1 MET 106 HB2 0.04 0.06 0.14 -0.04 2.15 2.34 2fgsA1 MET 106 HB3 -0.01 -0.14 0.07 -0.04 2.03 1.91 2fgsA1 MET 106 HG2 0.06 -0.08 -0.18 -0.04 2.63 2.40 2fgsA1 MET 106 HG3 0.14 -0.00 -0.08 -0.04 2.56 2.57 2fgsA1 MET 106 HE3 0.11 0.03 -0.51 -0.04 2.10 1.69 2fgsA1 LYS 107 H -0.04 0.73 0.63 -0.55 8.42 9.19 2fgsA1 LYS 107 HA -0.03 0.18 0.96 -0.75 4.32 4.67 2fgsA1 LYS 107 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 2fgsA1 LYS 107 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2fgsA1 LYS 107 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 2fgsA1 LYS 107 HG3 -0.07 0.05 -0.10 -0.04 1.46 1.29 2fgsA1 LYS 107 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 2fgsA1 LYS 107 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.46 2fgsA1 LYS 107 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 2fgsA1 LYS 107 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2fgsA1 LYS 108 H 0.05 0.17 0.19 -0.55 8.42 8.28 2fgsA1 LYS 108 HA 0.07 0.09 0.68 -0.75 4.32 4.40 2fgsA1 LYS 108 HB2 0.03 0.16 -0.12 -0.04 1.87 1.90 2fgsA1 LYS 108 HB3 0.03 -0.06 -0.11 -0.04 1.79 1.61 2fgsA1 LYS 108 HG2 0.02 -0.00 -0.35 -0.04 1.46 1.09 2fgsA1 LYS 108 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 2fgsA1 LYS 108 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2fgsA1 LYS 108 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 2fgsA1 LYS 108 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2fgsA1 LYS 108 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 2fgsA1 TYR 109 H 0.18 0.28 0.19 -0.55 8.29 8.39 2fgsA1 TYR 109 HA 0.05 0.18 0.93 -0.75 4.56 4.97 2fgsA1 TYR 109 HB2 0.11 -0.06 -0.04 -0.04 3.06 3.03 2fgsA1 TYR 109 HB3 0.10 0.14 0.11 -0.04 2.98 3.29 2fgsA1 TYR 109 HD2 0.06 0.02 -0.15 -0.04 7.15 7.05 2fgsA1 TYR 109 HE2 0.10 0.07 -0.12 -0.04 6.85 6.86 2fgsA1 GLU 110 H -0.55 0.41 0.12 -0.55 8.60 8.04 2fgsA1 GLU 110 HA -0.07 0.14 0.93 -0.75 4.29 4.53 2fgsA1 GLU 110 HB2 -0.07 0.06 0.07 -0.04 2.09 2.10 2fgsA1 GLU 110 HB3 -0.05 0.05 -0.03 -0.04 1.99 1.92 2fgsA1 GLU 110 HG2 -0.14 0.21 0.17 -0.04 2.34 2.54 2fgsA1 GLU 110 HG3 -0.11 -0.04 0.10 -0.04 2.34 2.25 2fgsA1 LYS 111 H -0.02 0.15 0.11 -0.55 8.42 8.11 2fgsA1 LYS 111 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 2fgsA1 LYS 111 HB2 0.15 -0.05 0.07 -0.04 1.87 2.00 2fgsA1 LYS 111 HB3 0.06 0.03 -0.05 -0.04 1.79 1.78 2fgsA1 LYS 111 HG2 0.18 0.05 0.09 -0.04 1.46 1.74 2fgsA1 LYS 111 HG3 0.23 0.09 -0.10 -0.04 1.46 1.64 2fgsA1 LYS 111 HD2 0.06 -0.02 -0.33 -0.04 1.69 1.35 2fgsA1 LYS 111 HD3 0.08 -0.06 -0.35 -0.04 1.68 1.32 2fgsA1 LYS 111 HE2 0.06 0.07 -0.09 -0.04 2.99 2.99 2fgsA1 LYS 111 HE3 0.04 -0.08 -0.08 -0.04 2.99 2.83 2fgsA1 ILE 112 H 0.03 0.46 0.52 -0.55 8.25 8.72 2fgsA1 ILE 112 HA -0.00 0.17 0.95 -0.75 4.18 4.55 2fgsA1 ILE 112 HB 0.02 0.07 0.03 -0.04 1.89 1.97 2fgsA1 ILE 112 HG12 -0.02 0.02 0.04 -0.04 1.49 1.49 2fgsA1 ILE 112 HG13 -0.05 0.02 -0.18 -0.04 1.21 0.96 2fgsA1 ILE 112 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2fgsA1 ILE 112 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2fgsA1 ASP 113 H 0.06 0.54 0.46 -0.55 8.40 8.92 2fgsA1 ASP 113 HA 0.04 0.17 0.42 -0.75 4.63 4.52 2fgsA1 ASP 113 HB2 0.03 -0.04 0.24 -0.04 2.71 2.90 2fgsA1 ASP 113 HB3 0.03 0.20 0.04 -0.04 2.70 2.92 2fgsA1 ASN 114 H 0.05 0.18 0.16 -0.55 8.53 8.37 2fgsA1 ASN 114 HA 0.09 0.20 0.30 -0.75 4.76 4.60 2fgsA1 ASN 114 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 2fgsA1 ASN 114 HB3 0.06 0.02 0.12 -0.04 2.79 2.95 2fgsA1 ASN 114 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 2fgsA1 ASN 114 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2fgsA1 GLU 115 H 0.07 -0.10 -0.51 -0.55 8.60 7.52 2fgsA1 GLU 115 HA 0.09 0.26 0.95 -0.75 4.29 4.83 2fgsA1 GLU 115 HB2 0.05 -0.09 0.02 -0.04 2.09 2.03 2fgsA1 GLU 115 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 2fgsA1 GLU 115 HG2 0.05 0.02 0.05 -0.04 2.34 2.42 2fgsA1 GLU 115 HG3 0.06 0.13 0.05 -0.04 2.34 2.53 2fgsA1 LYS 116 H 0.09 0.10 0.08 -0.55 8.42 8.13 2fgsA1 LYS 116 HA 0.10 0.37 1.11 -0.75 4.32 5.15 2fgsA1 LYS 116 HB2 0.05 -0.12 0.08 -0.04 1.87 1.84 2fgsA1 LYS 116 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 2fgsA1 LYS 116 HG2 0.04 0.08 0.04 -0.04 1.46 1.58 2fgsA1 LYS 116 HG3 0.05 0.03 -0.29 -0.04 1.46 1.22 2fgsA1 LYS 116 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 2fgsA1 LYS 116 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 2fgsA1 LYS 116 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2fgsA1 LYS 116 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 2fgsA1 GLY 117 H 0.11 0.73 0.43 -0.55 8.43 9.14 2fgsA1 GLY 117 HA2 -0.07 0.08 0.56 -0.51 4.01 4.08 2fgsA1 GLY 117 HA3 -0.06 0.01 0.41 -0.51 4.01 3.86 2fgsA1 LYS 118 H -0.35 0.68 0.27 -0.55 8.42 8.47 2fgsA1 LYS 118 HA -0.06 0.23 1.07 -0.75 4.32 4.80 2fgsA1 LYS 118 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.77 2fgsA1 LYS 118 HB3 -0.12 0.04 0.25 -0.04 1.79 1.91 2fgsA1 LYS 118 HG2 -0.04 0.05 -0.19 -0.04 1.46 1.24 2fgsA1 LYS 118 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2fgsA1 LYS 118 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 2fgsA1 LYS 118 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2fgsA1 LYS 118 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2fgsA1 LYS 118 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2fgsA1 MET 119 H 0.01 0.55 0.36 -0.55 8.47 8.84 2fgsA1 MET 119 HA 0.10 0.15 0.90 -0.75 4.52 4.92 2fgsA1 MET 119 HB2 0.18 -0.05 0.02 -0.04 2.15 2.26 2fgsA1 MET 119 HB3 0.07 -0.04 0.08 -0.04 2.03 2.10 2fgsA1 MET 119 HG2 0.27 -0.00 -0.26 -0.04 2.63 2.60 2fgsA1 MET 119 HG3 0.21 0.04 0.01 -0.04 2.56 2.78 2fgsA1 MET 119 HE3 -0.59 -0.01 -0.14 -0.04 2.10 1.32 2fgsA1 THR 120 H 0.11 0.67 0.44 -0.55 8.28 8.94 2fgsA1 THR 120 HA 0.11 0.36 1.18 -0.75 4.39 5.29 2fgsA1 THR 120 HB 0.04 -0.02 0.20 -0.04 4.32 4.50 2fgsA1 THR 120 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 2fgsA1 GLY 121 H 0.24 0.51 0.30 -0.55 8.43 8.94 2fgsA1 GLY 121 HA2 -0.10 0.09 0.81 -0.51 4.01 4.30 2fgsA1 GLY 121 HA3 -0.41 -0.00 0.25 -0.51 4.01 3.33 2fgsA1 THR 122 H -0.30 0.63 0.29 -0.55 8.28 8.35 2fgsA1 THR 122 HA 0.06 0.21 0.92 -0.75 4.39 4.83 2fgsA1 THR 122 HB -0.08 -0.04 0.16 -0.04 4.32 4.32 2fgsA1 THR 122 HG23 0.03 -0.00 -0.27 -0.04 1.22 0.93 2fgsA1 LEU 123 H 0.24 0.65 0.40 -0.55 8.37 9.12 2fgsA1 LEU 123 HA 0.23 0.25 1.05 -0.75 4.35 5.12 2fgsA1 LEU 123 HB2 0.27 -0.07 0.02 -0.04 1.64 1.81 2fgsA1 LEU 123 HB3 0.38 0.01 0.08 -0.04 1.64 2.08 2fgsA1 LEU 123 HG -0.14 0.03 -0.25 -0.04 1.64 1.25 2fgsA1 LEU 123 HD13 0.05 0.06 -0.11 -0.04 0.93 0.88 2fgsA1 LEU 123 HD23 -0.26 -0.02 -0.15 -0.04 0.89 0.43 2fgsA1 THR 124 H 0.08 0.65 0.30 -0.55 8.28 8.76 2fgsA1 THR 124 HA 0.19 0.40 0.92 -0.75 4.39 5.14 2fgsA1 THR 124 HB 0.04 -0.14 0.17 -0.04 4.32 4.35 2fgsA1 THR 124 HG23 0.06 -0.02 -0.34 -0.04 1.22 0.87 2fgsA1 ILE 125 H 0.16 0.69 0.21 -0.55 8.25 8.76 2fgsA1 ILE 125 HA -0.02 0.09 0.92 -0.75 4.18 4.42 2fgsA1 ILE 125 HB -0.08 0.10 0.02 -0.04 1.89 1.89 2fgsA1 ILE 125 HG12 -0.37 -0.01 -0.25 -0.04 1.49 0.82 2fgsA1 ILE 125 HG13 -0.81 0.04 -0.17 -0.04 1.21 0.23 2fgsA1 ILE 125 HG23 -0.05 0.00 -0.02 -0.04 0.93 0.82 2fgsA1 ILE 125 HD13 -0.89 -0.01 -0.12 -0.04 0.88 -0.18 2fgsA1 ALA 126 H 0.08 0.16 0.08 -0.55 8.40 8.17 2fgsA1 ALA 126 HA -0.20 0.07 0.35 -0.75 4.34 3.80 2fgsA1 ALA 126 HB3 -0.07 0.05 0.09 -0.04 1.41 1.45 2fgsA1 GLY 127 H -0.07 0.02 -0.38 -0.55 8.43 7.46 2fgsA1 GLY 127 HA2 0.04 -0.06 0.24 -0.51 4.01 3.73 2fgsA1 GLY 127 HA3 -0.15 0.10 0.35 -0.51 4.01 3.79 2fgsA1 VAL 128 H 0.01 0.72 -0.26 -0.55 8.24 8.15 2fgsA1 VAL 128 HA 0.03 0.13 1.10 -0.75 4.13 4.64 2fgsA1 VAL 128 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 2fgsA1 VAL 128 HG13 0.07 0.07 0.02 -0.04 0.97 1.09 2fgsA1 VAL 128 HG23 0.01 -0.04 -0.11 -0.04 0.95 0.77 2fgsA1 SER 129 H 0.02 0.18 0.20 -0.55 8.46 8.32 2fgsA1 SER 129 HA 0.17 0.36 1.09 -0.75 4.49 5.36 2fgsA1 SER 129 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 2fgsA1 SER 129 HB3 0.04 -0.03 -0.09 -0.04 3.93 3.81 2fgsA1 LYS 130 H 0.16 0.70 0.40 -0.55 8.42 9.12 2fgsA1 LYS 130 HA -0.09 0.06 0.57 -0.75 4.32 4.11 2fgsA1 LYS 130 HB2 -0.41 0.16 0.06 -0.04 1.87 1.64 2fgsA1 LYS 130 HB3 -0.86 -0.03 -0.06 -0.04 1.79 0.80 2fgsA1 LYS 130 HG2 -0.20 -0.09 -0.14 -0.04 1.46 0.99 2fgsA1 LYS 130 HG3 -0.08 0.10 -0.02 -0.04 1.46 1.42 2fgsA1 LYS 130 HD2 -0.16 0.01 0.10 -0.04 1.69 1.60 2fgsA1 LYS 130 HD3 -0.29 -0.00 0.03 -0.04 1.68 1.38 2fgsA1 LYS 130 HE2 -0.07 -0.08 0.05 -0.04 2.99 2.85 2fgsA1 LYS 130 HE3 -0.05 0.12 0.10 -0.04 2.99 3.11 2fgsA1 ASP 131 H -0.02 0.15 0.16 -0.55 8.40 8.14 2fgsA1 ASP 131 HA 0.07 0.23 0.92 -0.75 4.63 5.10 2fgsA1 ASP 131 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 2fgsA1 ASP 131 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 2fgsA1 ILE 132 H 0.16 0.65 0.43 -0.55 8.25 8.94 2fgsA1 ILE 132 HA 0.07 0.20 0.98 -0.75 4.18 4.68 2fgsA1 ILE 132 HB 0.09 0.04 0.04 -0.04 1.89 2.02 2fgsA1 ILE 132 HG12 0.27 0.01 -0.03 -0.04 1.49 1.70 2fgsA1 ILE 132 HG13 0.23 -0.08 -0.16 -0.04 1.21 1.16 2fgsA1 ILE 132 HG23 0.20 0.01 -0.23 -0.04 0.93 0.87 2fgsA1 ILE 132 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 2fgsA1 VAL 133 H 0.04 0.18 0.21 -0.55 8.24 8.12 2fgsA1 VAL 133 HA 0.06 0.36 1.17 -0.75 4.13 4.97 2fgsA1 VAL 133 HB 0.01 0.07 0.06 -0.04 2.12 2.22 2fgsA1 VAL 133 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 2fgsA1 VAL 133 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 2fgsA1 LEU 134 H 0.03 0.75 0.32 -0.55 8.37 8.92 2fgsA1 LEU 134 HA -0.03 0.23 0.87 -0.75 4.35 4.67 2fgsA1 LEU 134 HB2 -0.05 -0.08 -0.04 -0.04 1.64 1.42 2fgsA1 LEU 134 HB3 -0.07 -0.01 -0.14 -0.04 1.64 1.38 2fgsA1 LEU 134 HG -0.12 -0.04 -0.48 -0.04 1.64 0.96 2fgsA1 LEU 134 HD13 -0.48 -0.02 -0.24 -0.04 0.93 0.15 2fgsA1 LEU 134 HD23 -0.12 0.04 -0.30 -0.04 0.89 0.48 2fgsA1 ASP 135 H -0.01 0.82 0.39 -0.55 8.40 9.05 2fgsA1 ASP 135 HA 0.01 0.17 1.08 -0.75 4.63 5.13 2fgsA1 ASP 135 HB2 0.01 -0.01 0.26 -0.04 2.71 2.92 2fgsA1 ASP 135 HB3 0.02 0.04 0.09 -0.04 2.70 2.80 2fgsA1 ALA 136 H 0.06 0.69 0.44 -0.55 8.40 9.05 2fgsA1 ALA 136 HA 0.10 0.20 0.79 -0.75 4.34 4.68 2fgsA1 ALA 136 HB3 0.21 -0.04 -0.01 -0.04 1.41 1.52 2fgsA1 GLU 137 H 0.15 0.48 0.30 -0.55 8.60 8.98 2fgsA1 GLU 137 HA 0.11 0.34 1.00 -0.75 4.29 4.99 2fgsA1 GLU 137 HB2 0.06 0.01 -0.08 -0.04 2.09 2.04 2fgsA1 GLU 137 HB3 0.06 -0.06 0.18 -0.04 1.99 2.13 2fgsA1 GLU 137 HG2 0.05 -0.06 -0.19 -0.04 2.34 2.10 2fgsA1 GLU 137 HG3 0.07 0.20 0.01 -0.04 2.34 2.57 2fgsA1 ILE 138 H 0.13 0.57 0.15 -0.55 8.25 8.55 2fgsA1 ILE 138 HA 0.16 -0.03 0.75 -0.75 4.18 4.31 2fgsA1 ILE 138 HB 0.09 0.12 0.26 -0.04 1.89 2.32 2fgsA1 ILE 138 HG12 -0.05 -0.03 -0.11 -0.04 1.49 1.25 2fgsA1 ILE 138 HG13 0.07 -0.11 -0.15 -0.04 1.21 0.97 2fgsA1 ILE 138 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 2fgsA1 ILE 138 HD13 0.20 0.08 -0.29 -0.04 0.88 0.83 2fgsA1 GLY 139 H 0.10 0.34 0.48 -0.55 8.43 8.80 2fgsA1 GLY 139 HA2 0.04 0.06 0.48 -0.51 4.01 4.08 2fgsA1 GLY 139 HA3 0.04 -0.05 0.27 -0.51 4.01 3.76 2fgsA1 GLY 140 H 0.05 0.33 0.06 -0.55 8.43 8.32 2fgsA1 GLY 140 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 2fgsA1 GLY 140 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 2fgsA1 VAL 141 H 0.04 0.29 0.17 -0.55 8.24 8.19 2fgsA1 VAL 141 HA 0.04 0.19 0.99 -0.75 4.13 4.59 2fgsA1 VAL 141 HB 0.07 0.01 0.13 -0.04 2.12 2.29 2fgsA1 VAL 141 HG13 0.09 0.00 -0.10 -0.04 0.97 0.92 2fgsA1 VAL 141 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 2fgsA1 ALA 142 H 0.04 0.51 0.33 -0.55 8.40 8.74 2fgsA1 ALA 142 HA 0.02 0.10 0.74 -0.75 4.34 4.45 2fgsA1 ALA 142 HB3 0.02 0.04 -0.20 -0.04 1.41 1.23 2fgsA1 LYS 143 H 0.02 0.21 0.13 -0.55 8.42 8.22 2fgsA1 LYS 143 HA 0.02 0.09 0.60 -0.75 4.32 4.27 2fgsA1 LYS 143 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 2fgsA1 LYS 143 HB3 0.01 0.08 -0.12 -0.04 1.79 1.71 2fgsA1 LYS 143 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.30 2fgsA1 LYS 143 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.31 2fgsA1 LYS 143 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 2fgsA1 LYS 143 HD3 0.00 0.15 -0.04 -0.04 1.68 1.75 2fgsA1 LYS 143 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2fgsA1 LYS 143 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 2fgsA1 GLY 144 H 0.01 0.68 0.02 -0.55 8.43 8.59 2fgsA1 GLY 144 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 2fgsA1 GLY 144 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2fgsA1 LYS 145 H 0.01 0.14 0.14 -0.55 8.42 8.15 2fgsA1 LYS 145 HA 0.01 0.15 0.53 -0.75 4.32 4.26 2fgsA1 LYS 145 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 2fgsA1 LYS 145 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 2fgsA1 LYS 145 HG2 0.01 -0.15 0.13 -0.04 1.46 1.40 2fgsA1 LYS 145 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 2fgsA1 LYS 145 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 2fgsA1 LYS 145 HD3 0.01 -0.03 0.12 -0.04 1.68 1.73 2fgsA1 LYS 145 HE2 0.01 -0.06 0.06 -0.04 2.99 2.95 2fgsA1 LYS 145 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 2fgsA1 ASP 146 H 0.01 0.04 -0.14 -0.55 8.40 7.76 2fgsA1 ASP 146 HA 0.00 0.21 0.53 -0.75 4.63 4.62 2fgsA1 ASP 146 HB2 0.00 0.05 0.16 -0.04 2.71 2.89 2fgsA1 ASP 146 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 2fgsA1 GLY 147 H 0.01 0.39 -0.78 -0.55 8.43 7.50 2fgsA1 GLY 147 HA2 0.00 0.08 0.20 -0.51 4.01 3.78 2fgsA1 GLY 147 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2fgsA1 LYS 148 H 0.01 -0.02 -0.50 -0.55 8.42 7.35 2fgsA1 LYS 148 HA 0.01 0.20 0.89 -0.75 4.32 4.66 2fgsA1 LYS 148 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.77 2fgsA1 LYS 148 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 2fgsA1 LYS 148 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 2fgsA1 LYS 148 HG3 0.01 0.10 -0.23 -0.04 1.46 1.30 2fgsA1 LYS 148 HD2 0.01 0.05 -0.02 -0.04 1.69 1.68 2fgsA1 LYS 148 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 2fgsA1 LYS 148 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2fgsA1 LYS 148 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2fgsA1 GLU 149 H 0.01 0.13 0.22 -0.55 8.60 8.41 2fgsA1 GLU 149 HA 0.02 0.20 0.58 -0.75 4.29 4.34 2fgsA1 GLU 149 HB2 0.03 -0.08 0.15 -0.04 2.09 2.15 2fgsA1 GLU 149 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 2fgsA1 GLU 149 HG2 0.01 -0.02 0.14 -0.04 2.34 2.44 2fgsA1 GLU 149 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 2fgsA1 LYS 150 H 0.03 0.76 0.42 -0.55 8.42 9.07 2fgsA1 LYS 150 HA 0.03 0.17 0.76 -0.75 4.32 4.53 2fgsA1 LYS 150 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 2fgsA1 LYS 150 HB3 0.02 -0.00 0.09 -0.04 1.79 1.85 2fgsA1 LYS 150 HG2 0.02 -0.06 -0.18 -0.04 1.46 1.20 2fgsA1 LYS 150 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.36 2fgsA1 LYS 150 HD2 0.01 -0.01 -0.18 -0.04 1.69 1.47 2fgsA1 LYS 150 HD3 0.02 0.04 -0.16 -0.04 1.68 1.53 2fgsA1 LYS 150 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2fgsA1 LYS 150 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2fgsA1 ILE 151 H 0.04 0.56 0.31 -0.55 8.25 8.61 2fgsA1 ILE 151 HA 0.02 0.33 0.99 -0.75 4.18 4.76 2fgsA1 ILE 151 HB -0.13 0.02 -0.00 -0.04 1.89 1.73 2fgsA1 ILE 151 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.29 2fgsA1 ILE 151 HG13 0.12 -0.03 -0.14 -0.04 1.21 1.13 2fgsA1 ILE 151 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 2fgsA1 ILE 151 HD13 -0.32 -0.01 -0.22 -0.04 0.88 0.28 2fgsA1 GLY 152 H 0.05 0.71 0.36 -0.55 8.43 9.00 2fgsA1 GLY 152 HA2 0.01 0.31 1.02 -0.51 4.01 4.84 2fgsA1 GLY 152 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 2fgsA1 PHE 153 H -0.23 0.71 0.38 -0.55 8.34 8.65 2fgsA1 PHE 153 HA -0.00 0.04 0.97 -0.75 4.62 4.88 2fgsA1 PHE 153 HB2 0.06 0.01 -0.08 -0.04 3.15 3.10 2fgsA1 PHE 153 HB3 -0.02 -0.01 -0.21 -0.04 3.06 2.78 2fgsA1 PHE 153 HD2 -0.05 -0.02 -0.36 -0.04 7.28 6.80 2fgsA1 PHE 153 HE2 -0.05 -0.01 -0.22 -0.04 7.38 7.05 2fgsA1 PHE 153 HZ 0.09 -0.00 -0.19 -0.04 7.32 7.18 2fgsA1 SER 154 H 0.18 0.55 0.35 -0.55 8.46 8.99 2fgsA1 SER 154 HA -0.13 0.43 1.20 -0.75 4.49 5.23 2fgsA1 SER 154 HB2 -0.04 0.01 -0.11 -0.04 3.95 3.76 2fgsA1 SER 154 HB3 -0.03 -0.04 -0.09 -0.04 3.93 3.72 2fgsA1 LEU 155 H -0.06 0.60 0.29 -0.55 8.37 8.64 2fgsA1 LEU 155 HA 0.01 0.28 0.97 -0.75 4.35 4.86 2fgsA1 LEU 155 HB2 -0.11 -0.04 0.09 -0.04 1.64 1.54 2fgsA1 LEU 155 HB3 -0.11 0.00 -0.12 -0.04 1.64 1.37 2fgsA1 LEU 155 HG -0.12 -0.02 -0.14 -0.04 1.64 1.32 2fgsA1 LEU 155 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.61 2fgsA1 LEU 155 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 2fgsA1 ASN 156 H -0.02 0.66 0.27 -0.55 8.53 8.89 2fgsA1 ASN 156 HA -0.05 0.39 1.01 -0.75 4.76 5.35 2fgsA1 ASN 156 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 2fgsA1 ASN 156 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 2fgsA1 ASN 156 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 2fgsA1 ASN 156 HD22 -0.02 0.05 0.05 -0.04 7.74 7.78 2fgsA1 GLY 157 H -0.04 0.63 0.39 -0.55 8.43 8.87 2fgsA1 GLY 157 HA2 -0.02 0.07 0.52 -0.51 4.01 4.07 2fgsA1 GLY 157 HA3 -0.03 0.13 0.46 -0.51 4.01 4.06 2fgsA1 LYS 158 H -0.00 0.31 0.22 -0.55 8.42 8.39 2fgsA1 LYS 158 HA -0.00 0.30 1.08 -0.75 4.32 4.94 2fgsA1 LYS 158 HB2 0.00 -0.04 -0.10 -0.04 1.87 1.69 2fgsA1 LYS 158 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 2fgsA1 LYS 158 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.23 2fgsA1 LYS 158 HG3 0.01 0.05 -0.11 -0.04 1.46 1.37 2fgsA1 LYS 158 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2fgsA1 LYS 158 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2fgsA1 LYS 158 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.83 2fgsA1 LYS 158 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2fgsA1 ILE 159 H 0.01 0.55 0.33 -0.55 8.25 8.59 2fgsA1 ILE 159 HA 0.10 0.19 0.98 -0.75 4.18 4.69 2fgsA1 ILE 159 HB 0.24 0.05 -0.02 -0.04 1.89 2.11 2fgsA1 ILE 159 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 2fgsA1 ILE 159 HG13 -0.03 -0.06 -0.04 -0.04 1.21 1.04 2fgsA1 ILE 159 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.79 2fgsA1 ILE 159 HD13 -0.27 0.01 -0.15 -0.04 0.88 0.43 2fgsA1 LYS 160 H 0.14 0.17 0.14 -0.55 8.42 8.32 2fgsA1 LYS 160 HA 0.08 0.43 1.07 -0.75 4.32 5.14 2fgsA1 LYS 160 HB2 0.06 -0.05 0.18 -0.04 1.87 2.02 2fgsA1 LYS 160 HB3 0.06 -0.08 0.07 -0.04 1.79 1.80 2fgsA1 LYS 160 HG2 0.04 0.04 -0.11 -0.04 1.46 1.39 2fgsA1 LYS 160 HG3 0.04 0.02 -0.05 -0.04 1.46 1.44 2fgsA1 LYS 160 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2fgsA1 LYS 160 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 2fgsA1 LYS 160 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2fgsA1 LYS 160 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2fgsA1 ARG 161 H 0.10 0.78 0.29 -0.55 8.46 9.07 2fgsA1 ARG 161 HA 0.21 0.03 0.41 -0.75 4.34 4.23 2fgsA1 ARG 161 HB2 0.11 -0.07 0.16 -0.04 1.90 2.06 2fgsA1 ARG 161 HB3 0.19 0.27 -0.02 -0.04 1.80 2.20 2fgsA1 ARG 161 HG2 0.35 -0.07 -0.07 -0.04 1.67 1.85 2fgsA1 ARG 161 HG3 0.12 0.00 -0.02 -0.04 1.67 1.73 2fgsA1 ARG 161 HD2 0.20 -0.07 -0.12 -0.04 3.22 3.18 2fgsA1 ARG 161 HD3 0.10 0.21 -0.06 -0.04 3.22 3.43 2fgsA1 SER 162 H 0.08 0.09 -0.16 -0.55 8.46 7.92 2fgsA1 SER 162 HA 0.05 0.12 0.39 -0.75 4.49 4.29 2fgsA1 SER 162 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 2fgsA1 SER 162 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2fgsA1 ASP 163 H 0.06 0.08 -0.23 -0.55 8.40 7.75 2fgsA1 ASP 163 HA -0.08 0.05 0.38 -0.75 4.63 4.22 2fgsA1 ASP 163 HB2 0.01 0.18 0.15 -0.04 2.71 3.01 2fgsA1 ASP 163 HB3 -0.34 0.03 -0.01 -0.04 2.70 2.34 2fgsA1 PHE 164 H 0.24 0.29 -0.44 -0.55 8.34 7.88 2fgsA1 PHE 164 HA 0.02 0.19 0.79 -0.75 4.62 4.86 2fgsA1 PHE 164 HB2 0.05 -0.01 -0.00 -0.04 3.15 3.15 2fgsA1 PHE 164 HB3 0.04 0.03 0.06 -0.04 3.06 3.15 2fgsA1 PHE 164 HD2 0.00 0.18 -0.09 -0.04 7.28 7.33 2fgsA1 PHE 164 HE2 0.01 0.06 -0.08 -0.04 7.38 7.32 2fgsA1 PHE 164 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.20 2fgsA1 LYS 165 H 0.07 0.49 -0.32 -0.55 8.42 8.10 2fgsA1 LYS 165 HA 0.04 -0.02 0.31 -0.75 4.32 3.90 2fgsA1 LYS 165 HB2 0.04 0.12 0.10 -0.04 1.87 2.09 2fgsA1 LYS 165 HB3 0.01 -0.10 0.19 -0.04 1.79 1.85 2fgsA1 LYS 165 HG2 0.00 0.05 -0.14 -0.04 1.46 1.34 2fgsA1 LYS 165 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 2fgsA1 LYS 165 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 2fgsA1 LYS 165 HD3 0.00 0.13 0.11 -0.04 1.68 1.88 2fgsA1 LYS 165 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 2fgsA1 LYS 165 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2fgsA1 PHE 166 H 0.23 0.54 -0.16 -0.55 8.34 8.41 2fgsA1 PHE 166 HA -0.05 0.19 0.67 -0.75 4.62 4.67 2fgsA1 PHE 166 HB2 0.02 0.06 -0.11 -0.04 3.15 3.09 2fgsA1 PHE 166 HB3 0.01 -0.09 0.03 -0.04 3.06 2.97 2fgsA1 PHE 166 HD2 -0.07 0.03 -0.17 -0.04 7.28 7.03 2fgsA1 PHE 166 HE2 -0.41 -0.01 -0.20 -0.04 7.38 6.72 2fgsA1 PHE 166 HZ -0.91 -0.05 -0.10 -0.04 7.32 6.22 2fgsA1 ALA 167 H -0.89 0.25 0.10 -0.55 8.40 7.30 2fgsA1 ALA 167 HA -0.78 0.24 0.35 -0.75 4.34 3.39 2fgsA1 ALA 167 HB3 -0.80 0.00 0.09 -0.04 1.41 0.66 2fgsA1 THR 168 H -0.24 0.18 -0.17 -0.55 8.28 7.49 2fgsA1 THR 168 HA -0.10 0.09 -0.02 -0.75 4.39 3.60 2fgsA1 THR 168 HB -0.10 -0.04 -0.06 -0.04 4.32 4.09 2fgsA1 THR 168 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 2fgsA1 SER 169 H -0.22 0.05 -0.28 -0.55 8.46 7.47 2fgsA1 SER 169 HA -0.09 0.08 0.29 -0.75 4.49 4.02 2fgsA1 SER 169 HB2 -0.08 -0.02 0.07 -0.04 3.95 3.87 2fgsA1 SER 169 HB3 -0.10 -0.02 0.04 -0.04 3.93 3.81 2fgsA1 THR 170 H -0.23 0.42 -0.29 -0.55 8.28 7.63 2fgsA1 THR 170 HA -0.07 -0.00 0.82 -0.75 4.39 4.38 2fgsA1 THR 170 HB -0.16 0.17 0.12 -0.04 4.32 4.41 2fgsA1 THR 170 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 2fgsA1 SER 171 H -0.03 0.07 0.16 -0.55 8.46 8.12 2fgsA1 SER 171 HA -0.02 0.12 0.45 -0.75 4.49 4.28 2fgsA1 SER 171 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 2fgsA1 SER 171 HB3 -0.01 -0.09 0.15 -0.04 3.93 3.94 2fgsA1 THR 172 H -0.00 0.13 0.17 -0.55 8.28 8.03 2fgsA1 THR 172 HA 0.01 0.50 0.54 -0.75 4.39 4.70 2fgsA1 THR 172 HB 0.01 -0.14 0.16 -0.04 4.32 4.31 2fgsA1 THR 172 HG23 0.01 0.03 0.07 -0.04 1.22 1.28 2fgsA1 ILE 173 H 0.00 -0.02 -0.29 -0.55 8.25 7.39 2fgsA1 ILE 173 HA 0.01 0.10 0.51 -0.75 4.18 4.04 2fgsA1 ILE 173 HB 0.00 -0.05 0.01 -0.04 1.89 1.81 2fgsA1 ILE 173 HG12 0.00 0.04 -0.00 -0.04 1.49 1.49 2fgsA1 ILE 173 HG13 0.00 -0.11 0.03 -0.04 1.21 1.09 2fgsA1 ILE 173 HG23 0.00 0.01 -0.11 -0.04 0.93 0.80 2fgsA1 ILE 173 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 2fgsA1 THR 174 H 0.01 0.08 -0.21 -0.55 8.28 7.61 2fgsA1 THR 174 HA 0.01 0.05 0.39 -0.75 4.39 4.09 2fgsA1 THR 174 HB 0.02 0.05 0.12 -0.04 4.32 4.46 2fgsA1 THR 174 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 2fgsA1 LEU 175 H 0.02 0.44 -0.16 -0.55 8.37 8.13 2fgsA1 LEU 175 HA 0.04 0.08 0.76 -0.75 4.35 4.48 2fgsA1 LEU 175 HB2 0.08 -0.08 -0.13 -0.04 1.64 1.47 2fgsA1 LEU 175 HB3 0.05 0.08 -0.01 -0.04 1.64 1.72 2fgsA1 LEU 175 HG 0.10 0.14 -0.16 -0.04 1.64 1.68 2fgsA1 LEU 175 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 2fgsA1 LEU 175 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 2fgsA1 SER 176 H 0.03 0.09 0.11 -0.55 8.46 8.15 2fgsA1 SER 176 HA 0.02 0.20 0.38 -0.75 4.49 4.34 2fgsA1 SER 176 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 2fgsA1 SER 176 HB3 0.02 0.05 0.18 -0.04 3.93 4.14 2fgsA1 ASP 177 H 0.03 0.15 0.24 -0.55 8.40 8.26 2fgsA1 ASP 177 HA 0.05 0.13 0.56 -0.75 4.63 4.61 2fgsA1 ASP 177 HB2 0.03 0.06 0.20 -0.04 2.71 2.95 2fgsA1 ASP 177 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2fgsA1 ASP 178 H 0.03 0.03 -0.24 -0.55 8.40 7.68 2fgsA1 ASP 178 HA 0.03 0.23 0.80 -0.75 4.63 4.94 2fgsA1 ASP 178 HB2 0.02 -0.03 0.09 -0.04 2.71 2.74 2fgsA1 ASP 178 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 2fgsA1 ILE 179 H 0.02 0.71 0.36 -0.55 8.25 8.79 2fgsA1 ILE 179 HA 0.00 0.18 0.94 -0.75 4.18 4.55 2fgsA1 ILE 179 HB -0.04 -0.09 0.07 -0.04 1.89 1.80 2fgsA1 ILE 179 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 2fgsA1 ILE 179 HG13 0.01 0.00 -0.16 -0.04 1.21 1.02 2fgsA1 ILE 179 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2fgsA1 ILE 179 HD13 -0.15 -0.01 -0.12 -0.04 0.88 0.56 2fgsA1 ASN 180 H -0.01 0.21 0.11 -0.55 8.53 8.30 2fgsA1 ASN 180 HA -0.01 0.18 1.03 -0.75 4.76 5.20 2fgsA1 ASN 180 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 2fgsA1 ASN 180 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 2fgsA1 ASN 180 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 2fgsA1 ASN 180 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2fgsA1 LEU 181 H -0.03 0.85 0.42 -0.55 8.37 9.07 2fgsA1 LEU 181 HA -0.05 0.09 0.69 -0.75 4.35 4.33 2fgsA1 LEU 181 HB2 -0.06 0.07 0.01 -0.04 1.64 1.61 2fgsA1 LEU 181 HB3 -0.10 -0.02 -0.13 -0.04 1.64 1.35 2fgsA1 LEU 181 HG -0.11 -0.00 -0.14 -0.04 1.64 1.35 2fgsA1 LEU 181 HD13 -0.06 0.02 -0.27 -0.04 0.93 0.57 2fgsA1 LEU 181 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.53 2fgsA1 ASN 182 H -0.05 0.24 0.12 -0.55 8.53 8.29 2fgsA1 ASN 182 HA -0.06 0.22 0.85 -0.75 4.76 5.02 2fgsA1 ASN 182 HB2 -0.04 0.03 -0.06 -0.04 2.88 2.78 2fgsA1 ASN 182 HB3 -0.04 0.01 0.13 -0.04 2.79 2.85 2fgsA1 ASN 182 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.86 2fgsA1 ASN 182 HD22 -0.05 0.01 0.04 -0.04 7.74 7.71 2fgsA1 ILE 183 H -0.09 0.91 0.19 -0.55 8.25 8.71 2fgsA1 ILE 183 HA -0.13 0.19 0.91 -0.75 4.18 4.40 2fgsA1 ILE 183 HB -0.13 -0.16 0.22 -0.04 1.89 1.77 2fgsA1 ILE 183 HG12 -0.14 0.08 -0.15 -0.04 1.49 1.24 2fgsA1 ILE 183 HG13 -0.19 -0.03 -0.12 -0.04 1.21 0.84 2fgsA1 ILE 183 HG23 -0.18 0.01 -0.15 -0.04 0.93 0.57 2fgsA1 ILE 183 HD13 -0.12 0.03 -0.25 -0.04 0.88 0.49 2fgsA1 GLU 184 H -0.12 0.24 0.10 -0.55 8.60 8.28 2fgsA1 GLU 184 HA -0.18 0.17 0.92 -0.75 4.29 4.45 2fgsA1 GLU 184 HB2 -0.09 -0.00 0.13 -0.04 2.09 2.09 2fgsA1 GLU 184 HB3 -0.10 0.01 -0.04 -0.04 1.99 1.82 2fgsA1 GLU 184 HG2 -0.06 0.02 -0.05 -0.04 2.34 2.20 2fgsA1 GLU 184 HG3 -0.07 -0.06 -0.16 -0.04 2.34 2.01 2fgsA1 VAL 185 H -0.43 0.77 0.37 -0.55 8.24 8.40 2fgsA1 VAL 185 HA -0.17 0.15 0.86 -0.75 4.13 4.21 2fgsA1 VAL 185 HB -0.21 0.05 -0.03 -0.04 2.12 1.88 2fgsA1 VAL 185 HG13 -0.94 -0.01 -0.22 -0.04 0.97 -0.25 2fgsA1 VAL 185 HG23 -0.18 0.03 -0.30 -0.04 0.95 0.46 2fgsA1 GLU 186 H -0.07 0.18 0.18 -0.55 8.60 8.34 2fgsA1 GLU 186 HA -0.04 0.28 1.00 -0.75 4.29 4.78 2fgsA1 GLU 186 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.05 2fgsA1 GLU 186 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2fgsA1 GLU 186 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.19 2fgsA1 GLU 186 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.29 2fgsA1 ALA 187 H 0.04 0.61 0.34 -0.55 8.40 8.85 2fgsA1 ALA 187 HA 0.04 0.12 0.73 -0.75 4.34 4.48 2fgsA1 ALA 187 HB3 0.12 0.01 -0.11 -0.04 1.41 1.39 2fgsA1 ASN 188 H 0.04 0.23 0.19 -0.55 8.53 8.44 2fgsA1 ASN 188 HA 0.03 0.21 1.06 -0.75 4.76 5.31 2fgsA1 ASN 188 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2fgsA1 ASN 188 HB3 0.02 0.07 0.09 -0.04 2.79 2.92 2fgsA1 ASN 188 HD21 0.01 0.01 -0.15 -0.04 7.03 6.87 2fgsA1 ASN 188 HD22 0.02 0.00 -0.08 -0.04 7.74 7.64 2fgsA1 GLU 189 H 0.03 0.56 0.24 -0.55 8.60 8.88 2fgsA1 GLU 189 HA 0.03 -0.02 0.44 -0.75 4.29 3.99 2fgsA1 GLU 189 HB2 0.02 0.01 0.26 -0.04 2.09 2.34 2fgsA1 GLU 189 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 2fgsA1 GLU 189 HG2 0.01 0.17 0.10 -0.04 2.34 2.58 2fgsA1 GLU 189 HG3 0.02 -0.02 0.13 -0.04 2.34 2.43 2fgsA1 LYS 190 H 0.02 0.07 0.24 -0.55 8.42 8.19 2fgsA1 LYS 190 HA 0.02 0.11 0.62 -0.75 4.32 4.32 2fgsA1 LYS 190 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 2fgsA1 LYS 190 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 2fgsA1 LYS 190 HG2 0.01 -0.18 0.13 -0.04 1.46 1.38 2fgsA1 LYS 190 HG3 0.02 0.04 0.10 -0.04 1.46 1.58 2fgsA1 LYS 190 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 2fgsA1 LYS 190 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2fgsA1 LYS 190 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2fgsA1 LYS 190 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 2fgsA1 GLU 191 H 0.01 0.10 0.09 -0.55 8.60 8.25 2fgsA1 GLU 191 HA 0.01 0.12 0.03 -0.75 4.29 3.70 2fgsA1 GLU 191 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 2fgsA1 GLU 191 HB3 0.01 0.14 0.03 -0.04 1.99 2.12 2fgsA1 GLU 191 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 2fgsA1 GLU 191 HG3 0.00 0.02 0.01 -0.04 2.34 2.33