============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 4 1.000 -4.225 -33.242 40.078 -99.200 -91.000 TYR 13 0.840 -1.854 -53.860 33.491 -99.200 -91.000 PHE 20 1.000 -7.412 -42.874 34.671 -99.200 -91.000 HIS 25 0.900 -6.213 -41.871 23.288 -99.200 -91.000 TYR 27 0.840 -13.434 -38.570 30.743 -99.200 -91.000 TYR 30 0.840 -4.149 -31.218 34.122 -99.200 -91.000 PHE 31 1.000 -2.636 -39.735 34.054 -99.200 -91.000 HIS 37 0.900 -0.111 -34.335 49.053 -99.200 -91.000 TRP 42 1.040 13.758 -40.490 57.277 -99.200 -91.000 TRP6 42 1.020 14.589 -39.282 59.126 -99.200 -91.000 HIS 46 0.900 20.158 -42.896 45.114 -99.200 -91.000 TYR 59 0.840 0.890 -43.507 36.434 -99.200 -91.000 PHE 72 1.000 1.418 -31.802 37.199 -99.200 -91.000 HIS 80 0.900 0.184 -28.600 42.254 -99.200 -91.000 TRP 85 1.040 -0.413 -18.939 52.919 -99.200 -91.000 TRP6 85 1.020 -0.111 -19.588 55.165 -99.200 -91.000 TYR 91 0.840 -13.688 -23.103 59.647 -99.200 -91.000 TYR 107 0.840 -2.499 -35.685 54.201 -99.200 -91.000 TYR 117 0.840 -3.465 -28.555 37.607 -99.200 -91.000 HIS 131 0.900 -7.543 -37.503 52.688 -99.200 -91.000 PHE 142 1.000 -11.333 -18.867 46.688 -99.200 -91.000 TYR 146 0.840 -12.235 -14.716 48.906 -99.200 -91.000 PHE 150 1.000 -10.901 -22.758 44.108 -99.200 -91.000 TYR 178 0.840 3.925 -56.620 46.939 -99.200 -91.000 TYR 201 0.840 -16.409 -63.503 40.944 -99.200 -91.000 TYR 210 0.840 -6.910 -67.123 32.859 -99.200 -91.000 TYR 225 0.840 -8.909 -72.612 32.737 -99.200 -91.000 TYR 230 0.840 -8.340 -74.602 42.831 -99.200 -91.000 PHE 233 1.000 -7.904 -70.108 36.869 -99.200 -91.000 TYR 252 0.840 10.779 -49.119 34.603 -99.200 -91.000 HIS 253 0.900 14.041 -52.575 31.964 -99.200 -91.000 HIS 254 0.900 13.273 -49.916 24.514 -99.200 -91.000 TRP 255 1.040 8.801 -44.388 28.053 -99.200 -91.000 TRP6 255 1.020 8.900 -42.225 27.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fi0C1 LYS 2 HA 0.12 -0.04 0.24 -0.75 4.32 3.88 3fi0C1 LYS 2 HB2 0.20 0.01 0.06 -0.04 1.87 2.11 3fi0C1 LYS 2 HB3 0.30 -0.02 -0.05 -0.04 1.79 1.98 3fi0C1 LYS 2 HG2 0.12 -0.00 0.07 -0.04 1.46 1.60 3fi0C1 LYS 2 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 3fi0C1 LYS 2 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 3fi0C1 LYS 2 HD3 0.21 -0.01 -0.03 -0.04 1.68 1.82 3fi0C1 LYS 2 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 3fi0C1 LYS 2 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 3fi0C1 THR 3 H 0.14 0.08 0.22 -0.55 8.28 8.17 3fi0C1 THR 3 HA 0.18 0.39 1.22 -0.75 4.39 5.43 3fi0C1 THR 3 HB 0.15 0.04 0.16 -0.04 4.32 4.62 3fi0C1 THR 3 HG23 0.29 0.03 -0.21 -0.04 1.22 1.29 3fi0C1 ILE 4 H 0.13 0.90 0.43 -0.55 8.25 9.15 3fi0C1 ILE 4 HA 0.07 0.31 1.07 -0.75 4.18 4.88 3fi0C1 ILE 4 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 3fi0C1 ILE 4 HG12 -0.09 0.01 -0.28 -0.04 1.49 1.08 3fi0C1 ILE 4 HG13 -0.06 0.06 -0.25 -0.04 1.21 0.91 3fi0C1 ILE 4 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.82 3fi0C1 ILE 4 HD13 -0.51 -0.01 -0.13 -0.04 0.88 0.19 3fi0C1 PHE 5 H 0.15 0.51 0.29 -0.55 8.34 8.74 3fi0C1 PHE 5 HA -0.06 0.14 1.09 -0.75 4.62 5.04 3fi0C1 PHE 5 HB2 -0.01 0.04 -0.06 -0.04 3.15 3.08 3fi0C1 PHE 5 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 3fi0C1 PHE 5 HD2 -0.19 -0.03 -0.26 -0.04 7.28 6.76 3fi0C1 PHE 5 HE2 0.06 -0.08 -0.20 -0.04 7.38 7.12 3fi0C1 PHE 5 HZ 0.22 -0.13 -0.14 -0.04 7.32 7.23 3fi0C1 SER 6 H -0.75 0.75 0.33 -0.55 8.46 8.25 3fi0C1 SER 6 HA -0.10 0.13 0.95 -0.75 4.49 4.72 3fi0C1 SER 6 HB2 -0.33 0.02 -0.08 -0.04 3.95 3.52 3fi0C1 SER 6 HB3 -0.31 -0.01 0.13 -0.04 3.93 3.70 3fi0C1 GLY 7 H -0.03 0.22 0.09 -0.55 8.43 8.17 3fi0C1 GLY 7 HA2 -0.18 0.20 0.95 -0.51 4.01 4.47 3fi0C1 GLY 7 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 3fi0C1 ILE 8 H -0.20 0.92 0.41 -0.55 8.25 8.83 3fi0C1 ILE 8 HA -0.09 0.18 1.02 -0.75 4.18 4.54 3fi0C1 ILE 8 HB -0.26 -0.07 0.01 -0.04 1.89 1.53 3fi0C1 ILE 8 HG12 -0.30 0.23 -0.04 -0.04 1.49 1.34 3fi0C1 ILE 8 HG13 -0.66 -0.01 -0.13 -0.04 1.21 0.36 3fi0C1 ILE 8 HG23 -0.10 0.03 -0.02 -0.04 0.93 0.80 3fi0C1 ILE 8 HD13 -0.06 0.00 -0.39 -0.04 0.88 0.39 3fi0C1 GLN 9 H -0.07 0.19 0.03 -0.55 8.47 8.08 3fi0C1 GLN 9 HA -0.07 0.13 0.47 -0.75 4.36 4.14 3fi0C1 GLN 9 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 3fi0C1 GLN 9 HB3 -0.06 0.03 0.02 -0.04 2.02 1.98 3fi0C1 GLN 9 HG2 -0.09 -0.00 -0.05 -0.04 2.40 2.22 3fi0C1 GLN 9 HG3 -0.07 0.03 -0.02 -0.04 2.39 2.29 3fi0C1 GLN 9 HE21 -0.07 -0.02 -0.22 -0.04 6.97 6.62 3fi0C1 GLN 9 HE22 -0.17 0.03 -0.11 -0.04 7.69 7.40 3fi0C1 THR 15 HA 0.03 -0.01 0.39 -0.75 4.39 4.05 3fi0C1 THR 15 HB 0.11 0.07 0.14 -0.04 4.32 4.60 3fi0C1 THR 15 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.05 3fi0C1 ILE 16 H 0.06 0.44 0.25 -0.55 8.25 8.44 3fi0C1 ILE 16 HA 0.13 0.13 0.48 -0.75 4.18 4.17 3fi0C1 ILE 16 HB 0.13 0.06 0.04 -0.04 1.89 2.08 3fi0C1 ILE 16 HG12 0.05 -0.08 0.09 -0.04 1.49 1.51 3fi0C1 ILE 16 HG13 0.07 0.03 -0.43 -0.04 1.21 0.85 3fi0C1 ILE 16 HG23 -0.04 0.05 -0.18 -0.04 0.93 0.71 3fi0C1 ILE 16 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 3fi0C1 GLY 17 H 0.06 0.12 -0.06 -0.55 8.43 8.01 3fi0C1 GLY 17 HA2 0.06 0.15 0.64 -0.51 4.01 4.34 3fi0C1 GLY 17 HA3 0.05 0.14 0.29 -0.51 4.01 3.98 3fi0C1 ASN 18 H 0.04 0.16 -0.20 -0.55 8.53 7.99 3fi0C1 ASN 18 HA 0.04 0.02 0.65 -0.75 4.76 4.72 3fi0C1 ASN 18 HB2 0.03 0.06 0.14 -0.04 2.88 3.06 3fi0C1 ASN 18 HB3 0.05 0.14 0.02 -0.04 2.79 2.95 3fi0C1 ASN 18 HD21 0.05 -0.02 -0.15 -0.04 7.03 6.87 3fi0C1 ASN 18 HD22 0.03 0.09 -0.14 -0.04 7.74 7.68 3fi0C1 TYR 19 H 0.15 0.05 -0.27 -0.55 8.29 7.68 3fi0C1 TYR 19 HA -0.04 0.01 0.23 -0.75 4.56 4.00 3fi0C1 TYR 19 HB2 -0.03 -0.02 0.10 -0.04 3.06 3.07 3fi0C1 TYR 19 HB3 -0.02 0.15 0.22 -0.04 2.98 3.30 3fi0C1 TYR 19 HD2 -0.04 -0.03 -0.04 -0.04 7.15 7.01 3fi0C1 TYR 19 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 3fi0C1 ILE 20 H 0.03 0.13 -0.57 -0.55 8.25 7.30 3fi0C1 ILE 20 HA -0.22 0.17 0.57 -0.75 4.18 3.95 3fi0C1 ILE 20 HB 0.02 -0.03 0.07 -0.04 1.89 1.90 3fi0C1 ILE 20 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 3fi0C1 ILE 20 HG13 0.12 0.14 -0.04 -0.04 1.21 1.39 3fi0C1 ILE 20 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 3fi0C1 ILE 20 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.80 3fi0C1 GLY 21 H 0.00 0.27 -0.11 -0.55 8.43 8.04 3fi0C1 GLY 21 HA2 -0.01 0.12 0.71 -0.51 4.01 4.32 3fi0C1 GLY 21 HA3 0.02 -0.01 0.38 -0.51 4.01 3.89 3fi0C1 ALA 22 H 0.03 0.29 0.13 -0.55 8.40 8.30 3fi0C1 ALA 22 HA 0.13 0.22 0.28 -0.75 4.34 4.22 3fi0C1 ALA 22 HB3 0.14 0.01 -0.03 -0.04 1.41 1.49 3fi0C1 LEU 23 H 0.04 0.31 0.11 -0.55 8.37 8.28 3fi0C1 LEU 23 HA 0.07 0.10 0.40 -0.75 4.35 4.17 3fi0C1 LEU 23 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3fi0C1 LEU 23 HB3 -0.05 0.10 -0.07 -0.04 1.64 1.58 3fi0C1 LEU 23 HG -0.34 0.05 -0.03 -0.04 1.64 1.27 3fi0C1 LEU 23 HD13 -0.81 -0.01 0.01 -0.04 0.93 0.08 3fi0C1 LEU 23 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.36 3fi0C1 ARG 24 H -0.07 0.10 -0.38 -0.55 8.46 7.56 3fi0C1 ARG 24 HA -0.14 0.10 0.25 -0.75 4.34 3.79 3fi0C1 ARG 24 HB2 -0.31 0.33 0.10 -0.04 1.90 1.98 3fi0C1 ARG 24 HB3 -0.16 0.02 -0.08 -0.04 1.80 1.54 3fi0C1 ARG 24 HG2 -0.17 -0.04 -0.07 -0.04 1.67 1.35 3fi0C1 ARG 24 HG3 -0.28 -0.04 0.04 -0.04 1.67 1.36 3fi0C1 ARG 24 HD2 -0.64 -0.04 -0.01 -0.04 3.22 2.48 3fi0C1 ARG 24 HD3 -0.71 0.26 0.07 -0.04 3.22 2.80 3fi0C1 GLN 25 H -0.11 0.19 -0.28 -0.55 8.47 7.72 3fi0C1 GLN 25 HA -0.14 0.05 0.22 -0.75 4.36 3.74 3fi0C1 GLN 25 HB2 -0.76 0.05 0.00 -0.04 2.15 1.40 3fi0C1 GLN 25 HB3 -0.41 -0.03 0.00 -0.04 2.02 1.54 3fi0C1 GLN 25 HG2 -0.23 0.34 -0.00 -0.04 2.40 2.47 3fi0C1 GLN 25 HG3 -0.15 -0.08 0.02 -0.04 2.39 2.13 3fi0C1 GLN 25 HE21 -0.07 0.16 -0.15 -0.04 6.97 6.87 3fi0C1 GLN 25 HE22 -0.09 -0.11 0.01 -0.04 7.69 7.46 3fi0C1 PHE 26 H 0.13 0.31 -0.75 -0.55 8.34 7.49 3fi0C1 PHE 26 HA 0.06 -0.02 -0.06 -0.75 4.62 3.85 3fi0C1 PHE 26 HB2 0.02 0.17 -0.03 -0.04 3.15 3.26 3fi0C1 PHE 26 HB3 0.25 -0.04 -0.06 -0.04 3.06 3.18 3fi0C1 PHE 26 HD2 0.06 0.02 -0.02 -0.04 7.28 7.31 3fi0C1 PHE 26 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 3fi0C1 PHE 26 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.24 3fi0C1 VAL 27 H 0.07 0.38 -0.15 -0.55 8.24 8.00 3fi0C1 VAL 27 HA 0.04 0.06 0.36 -0.75 4.13 3.83 3fi0C1 VAL 27 HB 0.04 0.05 0.02 -0.04 2.12 2.20 3fi0C1 VAL 27 HG13 0.08 0.01 -0.01 -0.04 0.97 1.02 3fi0C1 VAL 27 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3fi0C1 GLU 28 H 0.08 0.24 -0.27 -0.55 8.60 8.11 3fi0C1 GLU 28 HA 0.53 0.19 0.89 -0.75 4.29 5.14 3fi0C1 GLU 28 HB2 0.07 0.07 -0.01 -0.04 2.09 2.19 3fi0C1 GLU 28 HB3 0.12 -0.04 0.09 -0.04 1.99 2.12 3fi0C1 GLU 28 HG2 0.11 0.04 -0.13 -0.04 2.34 2.32 3fi0C1 GLU 28 HG3 0.09 -0.06 -0.34 -0.04 2.34 1.99 3fi0C1 LEU 29 H 0.07 0.22 0.16 -0.55 8.37 8.28 3fi0C1 LEU 29 HA 0.20 0.09 0.70 -0.75 4.35 4.59 3fi0C1 LEU 29 HB2 -0.08 -0.09 -0.17 -0.04 1.64 1.26 3fi0C1 LEU 29 HB3 0.08 0.01 -0.14 -0.04 1.64 1.56 3fi0C1 LEU 29 HG -0.17 0.09 -0.07 -0.04 1.64 1.46 3fi0C1 LEU 29 HD13 -0.66 -0.00 -0.10 -0.04 0.93 0.12 3fi0C1 LEU 29 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.03 3fi0C1 GLN 30 H 0.13 0.65 -0.11 -0.55 8.47 8.59 3fi0C1 GLN 30 HA 0.14 0.05 0.36 -0.75 4.36 4.15 3fi0C1 GLN 30 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 3fi0C1 GLN 30 HB3 0.15 -0.03 0.06 -0.04 2.02 2.16 3fi0C1 GLN 30 HG2 -0.12 0.08 -0.21 -0.04 2.40 2.10 3fi0C1 GLN 30 HG3 -0.69 -0.01 -0.22 -0.04 2.39 1.43 3fi0C1 GLN 30 HE21 -0.02 0.24 0.25 -0.04 6.97 7.40 3fi0C1 GLN 30 HE22 -0.09 0.31 0.19 -0.04 7.69 8.06 3fi0C1 HIS 31 H 0.12 0.11 -0.89 -0.55 8.41 7.21 3fi0C1 HIS 31 HA 0.05 0.15 0.56 -0.75 4.63 4.63 3fi0C1 HIS 31 HB2 0.05 0.19 0.07 -0.04 3.26 3.53 3fi0C1 HIS 31 HB3 0.03 -0.06 0.06 -0.04 3.20 3.19 3fi0C1 HIS 31 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 3fi0C1 HIS 31 HE1 0.04 0.07 0.12 -0.04 7.75 7.94 3fi0C1 GLU 32 H 0.16 0.22 -0.17 -0.55 8.60 8.26 3fi0C1 GLU 32 HA -0.03 0.15 0.84 -0.75 4.29 4.50 3fi0C1 GLU 32 HB2 -0.09 0.01 0.03 -0.04 2.09 2.01 3fi0C1 GLU 32 HB3 -0.15 -0.06 0.13 -0.04 1.99 1.86 3fi0C1 GLU 32 HG2 0.11 0.11 0.00 -0.04 2.34 2.52 3fi0C1 GLU 32 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 3fi0C1 TYR 33 H 0.18 0.23 -0.07 -0.55 8.29 8.09 3fi0C1 TYR 33 HA 0.04 0.28 0.88 -0.75 4.56 5.00 3fi0C1 TYR 33 HB2 0.07 0.04 -0.11 -0.04 3.06 3.02 3fi0C1 TYR 33 HB3 0.06 0.01 -0.11 -0.04 2.98 2.90 3fi0C1 TYR 33 HD2 0.05 0.07 -0.10 -0.04 7.15 7.13 3fi0C1 TYR 33 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.70 3fi0C1 ASN 34 H 0.20 0.86 0.33 -0.55 8.53 9.37 3fi0C1 ASN 34 HA 0.01 0.19 0.89 -0.75 4.76 5.09 3fi0C1 ASN 34 HB2 0.07 0.03 0.07 -0.04 2.88 3.01 3fi0C1 ASN 34 HB3 0.13 -0.07 0.22 -0.04 2.79 3.03 3fi0C1 ASN 34 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.99 3fi0C1 ASN 34 HD22 0.15 0.01 -0.02 -0.04 7.74 7.85 3fi0C1 CYS 35 H -0.07 0.31 0.15 -0.55 8.50 8.34 3fi0C1 CYS 35 HA -0.12 0.29 1.12 -0.75 4.58 5.12 3fi0C1 CYS 35 HB2 -0.03 -0.04 0.03 -0.04 2.97 2.90 3fi0C1 CYS 35 HB3 -0.55 -0.02 -0.07 -0.04 2.97 2.28 3fi0C1 TYR 36 H -0.32 0.69 0.43 -0.55 8.29 8.55 3fi0C1 TYR 36 HA -0.25 0.18 1.06 -0.75 4.56 4.80 3fi0C1 TYR 36 HB2 -0.29 -0.00 0.25 -0.04 3.06 2.97 3fi0C1 TYR 36 HB3 -0.33 -0.07 -0.04 -0.04 2.98 2.50 3fi0C1 TYR 36 HD2 -0.18 0.01 -0.11 -0.04 7.15 6.83 3fi0C1 TYR 36 HE2 -0.14 0.01 -0.10 -0.04 6.85 6.58 3fi0C1 PHE 37 H -0.01 0.88 0.33 -0.55 8.34 8.98 3fi0C1 PHE 37 HA -0.36 0.24 1.06 -0.75 4.62 4.81 3fi0C1 PHE 37 HB2 -0.17 -0.05 0.20 -0.04 3.15 3.09 3fi0C1 PHE 37 HB3 -0.34 -0.03 0.03 -0.04 3.06 2.68 3fi0C1 PHE 37 HD2 -0.13 0.02 -0.17 -0.04 7.28 6.96 3fi0C1 PHE 37 HE2 -0.42 0.02 -0.14 -0.04 7.38 6.79 3fi0C1 PHE 37 HZ -0.19 -0.01 -0.14 -0.04 7.32 6.95 3fi0C1 CYS 38 H -0.57 0.82 0.29 -0.55 8.50 8.49 3fi0C1 CYS 38 HA -1.03 0.17 0.87 -0.75 4.58 3.84 3fi0C1 CYS 38 HB2 -0.56 0.09 -0.04 -0.04 2.97 2.42 3fi0C1 CYS 38 HB3 -0.29 -0.06 0.11 -0.04 2.97 2.69 3fi0C1 ILE 39 H -0.47 0.67 0.39 -0.55 8.25 8.29 3fi0C1 ILE 39 HA -0.24 0.23 0.85 -0.75 4.18 4.27 3fi0C1 ILE 39 HB -0.21 -0.13 0.35 -0.04 1.89 1.86 3fi0C1 ILE 39 HG12 -0.30 0.02 -0.04 -0.04 1.49 1.13 3fi0C1 ILE 39 HG13 -0.30 0.13 -0.02 -0.04 1.21 0.98 3fi0C1 ILE 39 HG23 -0.15 -0.01 0.01 -0.04 0.93 0.74 3fi0C1 ILE 39 HD13 -0.17 0.02 -0.02 -0.04 0.88 0.66 3fi0C1 VAL 40 H -0.13 0.67 0.13 -0.55 8.24 8.37 3fi0C1 VAL 40 HA -0.07 0.00 0.62 -0.75 4.13 3.92 3fi0C1 VAL 40 HB 0.29 -0.11 0.08 -0.04 2.12 2.34 3fi0C1 VAL 40 HG13 0.09 0.05 -0.10 -0.04 0.97 0.97 3fi0C1 VAL 40 HG23 -0.04 0.07 -0.22 -0.04 0.95 0.71 3fi0C1 ASP 41 H -0.10 0.39 0.19 -0.55 8.40 8.34 3fi0C1 ASP 41 HA -0.05 0.10 0.39 -0.75 4.63 4.31 3fi0C1 ASP 41 HB2 -0.06 0.05 0.03 -0.04 2.71 2.69 3fi0C1 ASP 41 HB3 -0.07 0.06 0.06 -0.04 2.70 2.70 3fi0C1 GLN 42 H -0.07 0.05 -0.25 -0.55 8.47 7.65 3fi0C1 GLN 42 HA -0.06 0.16 0.53 -0.75 4.36 4.24 3fi0C1 GLN 42 HB2 -0.14 -0.00 -0.03 -0.04 2.15 1.94 3fi0C1 GLN 42 HB3 -0.11 0.11 -0.04 -0.04 2.02 1.94 3fi0C1 GLN 42 HG2 -0.05 0.05 -0.04 -0.04 2.40 2.31 3fi0C1 GLN 42 HG3 -0.07 -0.19 -0.08 -0.04 2.39 2.02 3fi0C1 GLN 42 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3fi0C1 GLN 42 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.58 3fi0C1 HIS 43 H 0.00 0.10 -0.30 -0.55 8.41 7.67 3fi0C1 HIS 43 HA -0.03 0.16 0.44 -0.75 4.63 4.45 3fi0C1 HIS 43 HB2 -0.06 0.06 0.08 -0.04 3.26 3.30 3fi0C1 HIS 43 HB3 -0.11 0.02 -0.06 -0.04 3.20 3.01 3fi0C1 HIS 43 HD2 0.00 -0.11 -0.05 -0.04 6.97 6.77 3fi0C1 HIS 43 HE1 0.15 0.37 0.02 -0.04 7.75 8.25 3fi0C1 ALA 44 H 0.01 0.17 -0.31 -0.55 8.40 7.72 3fi0C1 ALA 44 HA -0.02 0.05 0.30 -0.75 4.34 3.91 3fi0C1 ALA 44 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 3fi0C1 ILE 45 H -0.03 0.22 -0.49 -0.55 8.25 7.40 3fi0C1 ILE 45 HA -0.05 0.25 0.56 -0.75 4.18 4.19 3fi0C1 ILE 45 HB -0.07 -0.04 0.12 -0.04 1.89 1.87 3fi0C1 ILE 45 HG12 -0.05 0.02 0.08 -0.04 1.49 1.49 3fi0C1 ILE 45 HG13 -0.04 0.17 -0.11 -0.04 1.21 1.19 3fi0C1 ILE 45 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.79 3fi0C1 ILE 45 HD13 -0.05 -0.03 -0.00 -0.04 0.88 0.75 3fi0C1 THR 46 H -0.02 0.43 -0.60 -0.55 8.28 7.55 3fi0C1 THR 46 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 3fi0C1 THR 46 HB 0.00 -0.08 -0.15 -0.04 4.32 4.05 3fi0C1 THR 46 HG23 0.06 -0.03 -0.02 -0.04 1.22 1.19 3fi0C1 VAL 47 H 0.00 0.33 -0.28 -0.55 8.24 7.74 3fi0C1 VAL 47 HA 0.08 0.12 0.78 -0.75 4.13 4.35 3fi0C1 VAL 47 HB 0.09 -0.07 0.09 -0.04 2.12 2.18 3fi0C1 VAL 47 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 3fi0C1 VAL 47 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 3fi0C1 TRP 48 H 0.28 0.08 0.09 -0.55 7.97 7.87 3fi0C1 TRP 48 HA -0.00 0.03 0.40 -0.75 4.62 4.29 3fi0C1 TRP 48 HB2 0.00 0.01 0.13 -0.04 3.23 3.33 3fi0C1 TRP 48 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.25 3fi0C1 TRP 48 HD1 0.00 -0.12 -0.48 -0.04 7.22 6.59 3fi0C1 TRP 48 HE1 0.01 -0.06 -0.13 -0.04 10.20 9.98 3fi0C1 TRP 48 HE3 0.00 0.01 0.01 -0.04 7.59 7.58 3fi0C1 TRP 48 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 3fi0C1 TRP 48 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 3fi0C1 TRP 48 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 3fi0C1 GLN 49 H -0.27 0.20 0.22 -0.55 8.47 8.08 3fi0C1 GLN 49 HA 0.14 0.13 0.66 -0.75 4.36 4.54 3fi0C1 GLN 49 HB2 -0.07 -0.04 -0.01 -0.04 2.15 1.99 3fi0C1 GLN 49 HB3 0.00 -0.08 -0.03 -0.04 2.02 1.87 3fi0C1 GLN 49 HG2 -0.00 0.29 -0.45 -0.04 2.40 2.20 3fi0C1 GLN 49 HG3 -0.03 -0.09 -0.28 -0.04 2.39 1.94 3fi0C1 GLN 49 HE21 0.01 -0.11 -0.02 -0.04 6.97 6.80 3fi0C1 GLN 49 HE22 0.01 0.53 0.01 -0.04 7.69 8.20 3fi0C1 ASP 50 H 0.18 0.17 0.06 -0.55 8.40 8.26 3fi0C1 ASP 50 HA 0.12 0.23 0.84 -0.75 4.63 5.07 3fi0C1 ASP 50 HB2 0.19 0.11 0.12 -0.04 2.71 3.09 3fi0C1 ASP 50 HB3 0.12 -0.02 0.18 -0.04 2.70 2.94 3fi0C1 PRO 51 HA -0.02 0.10 0.14 -0.51 4.44 4.15 3fi0C1 PRO 51 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 3fi0C1 PRO 51 HB3 -0.01 0.08 0.07 -0.04 2.02 2.11 3fi0C1 PRO 51 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 3fi0C1 PRO 51 HG3 -0.06 0.13 0.11 -0.04 2.03 2.16 3fi0C1 PRO 51 HD2 0.06 0.06 0.22 -0.04 3.68 3.99 3fi0C1 PRO 51 HD3 0.00 0.33 0.38 -0.04 3.65 4.32 3fi0C1 HIS 52 H 0.14 0.12 -0.16 -0.55 8.41 7.96 3fi0C1 HIS 52 HA 0.01 0.13 0.46 -0.75 4.63 4.47 3fi0C1 HIS 52 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 3fi0C1 HIS 52 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 3fi0C1 HIS 52 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 3fi0C1 HIS 52 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 3fi0C1 GLU 53 H 0.10 0.08 -0.20 -0.55 8.60 8.03 3fi0C1 GLU 53 HA -0.03 0.09 0.43 -0.75 4.29 4.02 3fi0C1 GLU 53 HB2 0.07 -0.02 0.15 -0.04 2.09 2.25 3fi0C1 GLU 53 HB3 0.03 0.06 -0.01 -0.04 1.99 2.02 3fi0C1 GLU 53 HG2 0.11 -0.04 0.01 -0.04 2.34 2.39 3fi0C1 GLU 53 HG3 0.06 0.04 0.02 -0.04 2.34 2.43 3fi0C1 LEU 54 H -0.00 0.61 -0.08 -0.55 8.37 8.36 3fi0C1 LEU 54 HA -0.03 0.03 0.30 -0.75 4.35 3.90 3fi0C1 LEU 54 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 3fi0C1 LEU 54 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 3fi0C1 LEU 54 HG -0.04 -0.01 -0.23 -0.04 1.64 1.31 3fi0C1 LEU 54 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3fi0C1 LEU 54 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.75 3fi0C1 ARG 55 H -0.05 0.53 -0.09 -0.55 8.46 8.29 3fi0C1 ARG 55 HA -0.06 -0.02 0.37 -0.75 4.34 3.87 3fi0C1 ARG 55 HB2 -0.05 0.16 0.19 -0.04 1.90 2.16 3fi0C1 ARG 55 HB3 -0.13 0.09 0.09 -0.04 1.80 1.81 3fi0C1 ARG 55 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 3fi0C1 ARG 55 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 3fi0C1 ARG 55 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 3fi0C1 ARG 55 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 3fi0C1 GLN 56 H -0.16 0.40 -0.49 -0.55 8.47 7.67 3fi0C1 GLN 56 HA -0.11 0.02 0.50 -0.75 4.36 4.03 3fi0C1 GLN 56 HB2 -0.31 0.33 0.25 -0.04 2.15 2.38 3fi0C1 GLN 56 HB3 -0.09 -0.01 0.06 -0.04 2.02 1.93 3fi0C1 GLN 56 HG2 -0.26 -0.03 0.00 -0.04 2.40 2.07 3fi0C1 GLN 56 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.28 3fi0C1 GLN 56 HE21 -0.09 -0.01 -0.05 -0.04 6.97 6.78 3fi0C1 GLN 56 HE22 -0.34 0.05 -0.03 -0.04 7.69 7.33 3fi0C1 ASN 57 H -0.06 0.77 0.11 -0.55 8.53 8.80 3fi0C1 ASN 57 HA -0.02 -0.00 0.46 -0.75 4.76 4.45 3fi0C1 ASN 57 HB2 -0.04 0.08 0.08 -0.04 2.88 2.96 3fi0C1 ASN 57 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 3fi0C1 ASN 57 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.86 3fi0C1 ASN 57 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.55 3fi0C1 ILE 58 H -0.05 0.52 -0.28 -0.55 8.25 7.88 3fi0C1 ILE 58 HA -0.08 0.01 0.47 -0.75 4.18 3.83 3fi0C1 ILE 58 HB -0.06 0.23 0.11 -0.04 1.89 2.13 3fi0C1 ILE 58 HG12 -0.07 -0.08 -0.02 -0.04 1.49 1.28 3fi0C1 ILE 58 HG13 -0.06 0.29 -0.06 -0.04 1.21 1.35 3fi0C1 ILE 58 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.69 3fi0C1 ILE 58 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.72 3fi0C1 ARG 59 H -0.04 0.34 -0.26 -0.55 8.46 7.95 3fi0C1 ARG 59 HA -0.04 0.03 0.45 -0.75 4.34 4.02 3fi0C1 ARG 59 HB2 -0.04 0.15 0.21 -0.04 1.90 2.19 3fi0C1 ARG 59 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 3fi0C1 ARG 59 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 3fi0C1 ARG 59 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 3fi0C1 ARG 59 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 3fi0C1 ARG 59 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 3fi0C1 ARG 60 H 0.00 0.37 -0.05 -0.55 8.46 8.24 3fi0C1 ARG 60 HA 0.14 0.10 0.47 -0.75 4.34 4.30 3fi0C1 ARG 60 HB2 0.05 0.03 0.02 -0.04 1.90 1.97 3fi0C1 ARG 60 HB3 0.21 -0.01 0.04 -0.04 1.80 1.99 3fi0C1 ARG 60 HG2 0.06 -0.01 0.05 -0.04 1.67 1.72 3fi0C1 ARG 60 HG3 0.02 0.20 0.12 -0.04 1.67 1.97 3fi0C1 ARG 60 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.18 3fi0C1 ARG 60 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.24 3fi0C1 LEU 61 H -0.01 0.48 -0.27 -0.55 8.37 8.02 3fi0C1 LEU 61 HA 0.02 0.03 0.38 -0.75 4.35 4.03 3fi0C1 LEU 61 HB2 -0.06 0.12 0.12 -0.04 1.64 1.78 3fi0C1 LEU 61 HB3 -0.11 0.06 0.10 -0.04 1.64 1.66 3fi0C1 LEU 61 HG -0.30 -0.02 -0.20 -0.04 1.64 1.08 3fi0C1 LEU 61 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3fi0C1 LEU 61 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.57 3fi0C1 ALA 62 H -0.08 0.41 -0.21 -0.55 8.40 7.97 3fi0C1 ALA 62 HA -0.16 0.02 0.39 -0.75 4.34 3.84 3fi0C1 ALA 62 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 3fi0C1 ALA 63 H -0.05 0.58 -0.14 -0.55 8.40 8.24 3fi0C1 ALA 63 HA -0.31 0.00 0.46 -0.75 4.34 3.73 3fi0C1 ALA 63 HB3 -0.07 0.04 0.16 -0.04 1.41 1.50 3fi0C1 LEU 64 H 0.10 0.40 -0.42 -0.55 8.37 7.90 3fi0C1 LEU 64 HA 0.17 0.07 0.55 -0.75 4.35 4.38 3fi0C1 LEU 64 HB2 0.10 0.16 0.22 -0.04 1.64 2.07 3fi0C1 LEU 64 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.52 3fi0C1 LEU 64 HG -0.11 0.04 -0.02 -0.04 1.64 1.51 3fi0C1 LEU 64 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 3fi0C1 LEU 64 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 3fi0C1 TYR 65 H 0.13 0.54 -0.03 -0.55 8.29 8.37 3fi0C1 TYR 65 HA -0.18 0.04 0.50 -0.75 4.56 4.16 3fi0C1 TYR 65 HB2 -0.22 0.15 0.19 -0.04 3.06 3.14 3fi0C1 TYR 65 HB3 -0.35 -0.02 -0.02 -0.04 2.98 2.56 3fi0C1 TYR 65 HD2 -0.47 0.03 -0.03 -0.04 7.15 6.64 3fi0C1 TYR 65 HE2 -0.20 -0.00 -0.06 -0.04 6.85 6.54 3fi0C1 LEU 66 H -0.23 0.38 -0.19 -0.55 8.37 7.78 3fi0C1 LEU 66 HA -0.26 0.22 0.49 -0.75 4.35 4.05 3fi0C1 LEU 66 HB2 -1.08 0.04 0.12 -0.04 1.64 0.69 3fi0C1 LEU 66 HB3 -1.45 -0.02 -0.02 -0.04 1.64 0.11 3fi0C1 LEU 66 HG -0.48 0.05 0.03 -0.04 1.64 1.20 3fi0C1 LEU 66 HD13 -1.37 -0.04 -0.05 -0.04 0.93 -0.56 3fi0C1 LEU 66 HD23 -0.46 0.03 0.02 -0.04 0.89 0.44 3fi0C1 ALA 67 H -0.08 0.36 -0.25 -0.55 8.40 7.89 3fi0C1 ALA 67 HA 0.31 0.01 0.41 -0.75 4.34 4.31 3fi0C1 ALA 67 HB3 0.21 0.05 0.10 -0.04 1.41 1.73 3fi0C1 VAL 68 H -0.05 0.42 -0.31 -0.55 8.24 7.76 3fi0C1 VAL 68 HA 0.03 0.01 0.47 -0.75 4.13 3.88 3fi0C1 VAL 68 HB -0.20 0.08 0.18 -0.04 2.12 2.14 3fi0C1 VAL 68 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 3fi0C1 VAL 68 HG23 -0.02 -0.03 0.03 -0.04 0.95 0.89 3fi0C1 GLY 69 H -0.03 0.19 -0.48 -0.55 8.43 7.56 3fi0C1 GLY 69 HA2 0.06 0.03 0.18 -0.51 4.01 3.77 3fi0C1 GLY 69 HA3 0.03 0.13 0.81 -0.51 4.01 4.47 3fi0C1 ILE 70 H -0.15 0.41 0.15 -0.55 8.25 8.11 3fi0C1 ILE 70 HA -0.13 -0.00 0.38 -0.75 4.18 3.67 3fi0C1 ILE 70 HB -0.24 0.09 -0.16 -0.04 1.89 1.53 3fi0C1 ILE 70 HG12 -0.53 0.06 0.04 -0.04 1.49 1.01 3fi0C1 ILE 70 HG13 -1.08 -0.06 -0.08 -0.04 1.21 -0.05 3fi0C1 ILE 70 HG23 -0.22 -0.03 -0.32 -0.04 0.93 0.32 3fi0C1 ILE 70 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.41 3fi0C1 ASP 71 H -0.04 0.14 0.21 -0.55 8.40 8.16 3fi0C1 ASP 71 HA 0.02 0.26 0.93 -0.75 4.63 5.09 3fi0C1 ASP 71 HB2 0.04 0.20 0.11 -0.04 2.71 3.02 3fi0C1 ASP 71 HB3 -0.04 -0.01 0.21 -0.04 2.70 2.82 3fi0C1 PRO 72 HA -0.01 0.19 0.40 -0.51 4.44 4.51 3fi0C1 PRO 72 HB2 0.03 0.03 0.03 -0.04 2.28 2.32 3fi0C1 PRO 72 HB3 -0.03 0.01 0.15 -0.04 2.02 2.10 3fi0C1 PRO 72 HG2 0.10 -0.02 0.10 -0.04 2.03 2.17 3fi0C1 PRO 72 HG3 0.09 0.03 0.10 -0.04 2.03 2.21 3fi0C1 PRO 72 HD2 0.07 0.11 0.31 -0.04 3.68 4.13 3fi0C1 PRO 72 HD3 -0.04 0.32 0.23 -0.04 3.65 4.11 3fi0C1 THR 73 H 0.04 0.06 -0.27 -0.55 8.28 7.56 3fi0C1 THR 73 HA 0.02 0.11 0.59 -0.75 4.39 4.37 3fi0C1 THR 73 HB 0.04 -0.00 0.11 -0.04 4.32 4.43 3fi0C1 THR 73 HG23 0.06 -0.02 0.01 -0.04 1.22 1.23 3fi0C1 GLN 74 H 0.00 0.28 -0.30 -0.55 8.47 7.90 3fi0C1 GLN 74 HA -0.01 0.15 0.88 -0.75 4.36 4.63 3fi0C1 GLN 74 HB2 -0.06 -0.19 0.08 -0.04 2.15 1.93 3fi0C1 GLN 74 HB3 -0.09 -0.03 0.07 -0.04 2.02 1.93 3fi0C1 GLN 74 HG2 -0.61 -0.13 -0.24 -0.04 2.40 1.39 3fi0C1 GLN 74 HG3 -0.11 0.51 -0.02 -0.04 2.39 2.73 3fi0C1 GLN 74 HE21 0.11 -0.09 0.06 -0.04 6.97 7.01 3fi0C1 GLN 74 HE22 0.06 0.18 0.13 -0.04 7.69 8.02 3fi0C1 ALA 75 H -0.00 0.64 0.28 -0.55 8.40 8.77 3fi0C1 ALA 75 HA -0.07 0.28 1.03 -0.75 4.34 4.83 3fi0C1 ALA 75 HB3 0.19 -0.03 -0.05 -0.04 1.41 1.47 3fi0C1 THR 76 H -0.19 0.56 0.28 -0.55 8.28 8.39 3fi0C1 THR 76 HA -0.03 0.15 0.86 -0.75 4.39 4.62 3fi0C1 THR 76 HB -0.36 -0.06 0.21 -0.04 4.32 4.08 3fi0C1 THR 76 HG23 -0.06 -0.04 -0.06 -0.04 1.22 1.02 3fi0C1 LEU 77 H 0.06 0.29 0.08 -0.55 8.37 8.26 3fi0C1 LEU 77 HA 0.14 0.25 1.00 -0.75 4.35 4.98 3fi0C1 LEU 77 HB2 0.01 0.01 -0.10 -0.04 1.64 1.53 3fi0C1 LEU 77 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 3fi0C1 LEU 77 HG -0.10 -0.06 -0.17 -0.04 1.64 1.28 3fi0C1 LEU 77 HD13 -0.18 0.06 0.02 -0.04 0.93 0.79 3fi0C1 LEU 77 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.63 3fi0C1 PHE 78 H 0.01 0.61 0.25 -0.55 8.34 8.66 3fi0C1 PHE 78 HA -0.04 0.16 0.80 -0.75 4.62 4.79 3fi0C1 PHE 78 HB2 0.00 -0.05 -0.08 -0.04 3.15 2.98 3fi0C1 PHE 78 HB3 0.01 0.02 -0.57 -0.04 3.06 2.47 3fi0C1 PHE 78 HD2 0.00 0.02 -0.34 -0.04 7.28 6.92 3fi0C1 PHE 78 HE2 0.03 0.02 -0.19 -0.04 7.38 7.20 3fi0C1 PHE 78 HZ 0.29 0.09 -0.12 -0.04 7.32 7.54 3fi0C1 ILE 79 H 0.10 0.24 0.16 -0.55 8.25 8.20 3fi0C1 ILE 79 HA -0.22 0.14 1.03 -0.75 4.18 4.37 3fi0C1 ILE 79 HB -0.01 0.03 0.18 -0.04 1.89 2.04 3fi0C1 ILE 79 HG12 -0.10 0.03 0.04 -0.04 1.49 1.42 3fi0C1 ILE 79 HG13 -0.07 -0.01 -0.15 -0.04 1.21 0.94 3fi0C1 ILE 79 HG23 -0.07 -0.05 -0.01 -0.04 0.93 0.76 3fi0C1 ILE 79 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 3fi0C1 GLN 80 H -0.28 0.56 0.26 -0.55 8.47 8.47 3fi0C1 GLN 80 HA -0.26 0.14 0.29 -0.75 4.36 3.78 3fi0C1 GLN 80 HB2 -0.24 0.05 -0.02 -0.04 2.15 1.90 3fi0C1 GLN 80 HB3 -0.15 -0.26 0.25 -0.04 2.02 1.81 3fi0C1 GLN 80 HG2 -0.21 0.05 -0.29 -0.04 2.40 1.91 3fi0C1 GLN 80 HG3 -0.50 0.13 -0.02 -0.04 2.39 1.96 3fi0C1 GLN 80 HE21 -0.12 0.03 -0.08 -0.04 6.97 6.76 3fi0C1 GLN 80 HE22 0.14 0.13 -0.06 -0.04 7.69 7.86 3fi0C1 SER 81 H -0.08 0.02 -0.11 -0.55 8.46 7.74 3fi0C1 SER 81 HA -0.03 0.12 0.36 -0.75 4.49 4.18 3fi0C1 SER 81 HB2 -0.03 0.06 0.04 -0.04 3.95 3.98 3fi0C1 SER 81 HB3 -0.05 -0.12 0.04 -0.04 3.93 3.75 3fi0C1 GLU 82 H 0.02 0.36 -0.42 -0.55 8.60 8.01 3fi0C1 GLU 82 HA 0.03 0.09 0.53 -0.75 4.29 4.19 3fi0C1 GLU 82 HB2 0.10 0.07 0.09 -0.04 2.09 2.30 3fi0C1 GLU 82 HB3 0.05 -0.01 0.16 -0.04 1.99 2.15 3fi0C1 GLU 82 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.16 3fi0C1 GLU 82 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 3fi0C1 VAL 83 H 0.08 0.47 -0.39 -0.55 8.24 7.86 3fi0C1 VAL 83 HA 0.12 0.19 0.85 -0.75 4.13 4.54 3fi0C1 VAL 83 HB 0.37 0.02 0.13 -0.04 2.12 2.60 3fi0C1 VAL 83 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.03 3fi0C1 VAL 83 HG23 0.19 0.03 -0.15 -0.04 0.95 0.98 3fi0C1 PRO 84 HA 0.07 0.06 0.47 -0.51 4.44 4.53 3fi0C1 PRO 84 HB2 0.03 0.06 0.01 -0.04 2.28 2.35 3fi0C1 PRO 84 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 3fi0C1 PRO 84 HG2 0.03 0.05 0.05 -0.04 2.03 2.11 3fi0C1 PRO 84 HG3 0.03 0.05 -0.01 -0.04 2.03 2.06 3fi0C1 PRO 84 HD2 0.06 0.17 0.18 -0.04 3.68 4.05 3fi0C1 PRO 84 HD3 0.06 0.20 -0.66 -0.04 3.65 3.21 3fi0C1 ALA 85 H 0.08 0.17 -0.24 -0.55 8.40 7.87 3fi0C1 ALA 85 HA 0.00 0.08 0.27 -0.75 4.34 3.94 3fi0C1 ALA 85 HB3 -0.04 0.08 -0.11 -0.04 1.41 1.30 3fi0C1 HIS 86 H 0.24 0.25 -0.83 -0.55 8.41 7.52 3fi0C1 HIS 86 HA -0.02 0.14 0.35 -0.75 4.63 4.35 3fi0C1 HIS 86 HB2 0.06 0.32 0.14 -0.04 3.26 3.74 3fi0C1 HIS 86 HB3 0.03 -0.08 -0.10 -0.04 3.20 3.01 3fi0C1 HIS 86 HD2 0.17 -0.05 -0.05 -0.04 6.97 7.00 3fi0C1 HIS 86 HE1 0.51 0.02 -0.02 -0.04 7.75 8.22 3fi0C1 ALA 87 H 0.11 0.28 0.03 -0.55 8.40 8.27 3fi0C1 ALA 87 HA 0.07 0.07 0.47 -0.75 4.34 4.20 3fi0C1 ALA 87 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 3fi0C1 GLN 88 H 0.05 0.29 -0.45 -0.55 8.47 7.82 3fi0C1 GLN 88 HA 0.10 0.04 0.50 -0.75 4.36 4.25 3fi0C1 GLN 88 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 3fi0C1 GLN 88 HB3 0.04 0.07 -0.04 -0.04 2.02 2.05 3fi0C1 GLN 88 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 3fi0C1 GLN 88 HG3 0.03 0.06 -0.13 -0.04 2.39 2.31 3fi0C1 GLN 88 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 3fi0C1 GLN 88 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 3fi0C1 ALA 89 H -0.01 0.61 0.05 -0.55 8.40 8.50 3fi0C1 ALA 89 HA -0.01 0.09 0.42 -0.75 4.34 4.08 3fi0C1 ALA 89 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 3fi0C1 ALA 90 H 0.02 0.29 -0.39 -0.55 8.40 7.77 3fi0C1 ALA 90 HA -0.03 0.15 0.27 -0.75 4.34 3.97 3fi0C1 ALA 90 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.35 3fi0C1 TRP 91 H 0.22 0.30 -0.56 -0.55 7.97 7.38 3fi0C1 TRP 91 HA -0.01 -0.02 0.31 -0.75 4.62 4.15 3fi0C1 TRP 91 HB2 -0.01 -0.05 0.10 -0.04 3.23 3.23 3fi0C1 TRP 91 HB3 -0.01 0.25 0.18 -0.04 3.23 3.61 3fi0C1 TRP 91 HD1 0.00 0.08 0.03 -0.04 7.22 7.29 3fi0C1 TRP 91 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.14 3fi0C1 TRP 91 HE3 -0.00 0.02 0.01 -0.04 7.59 7.58 3fi0C1 TRP 91 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 3fi0C1 TRP 91 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 3fi0C1 TRP 91 HH2 0.01 -0.04 -0.02 -0.04 7.19 7.10 3fi0C1 LEU 93 HA -0.05 -0.08 0.31 -0.75 4.35 3.78 3fi0C1 LEU 93 HB2 -0.10 0.13 0.02 -0.04 1.64 1.65 3fi0C1 LEU 93 HB3 -0.11 -0.12 -0.04 -0.04 1.64 1.33 3fi0C1 LEU 93 HG -0.10 0.27 0.06 -0.04 1.64 1.82 3fi0C1 LEU 93 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 3fi0C1 LEU 93 HD23 -0.07 -0.04 -0.01 -0.04 0.89 0.73 3fi0C1 GLN 94 H -0.23 0.54 -1.41 -0.55 8.47 6.83 3fi0C1 GLN 94 HA -0.15 -0.05 0.48 -0.75 4.36 3.89 3fi0C1 GLN 94 HB2 -0.18 0.27 0.17 -0.04 2.15 2.37 3fi0C1 GLN 94 HB3 -0.45 -0.05 0.00 -0.04 2.02 1.49 3fi0C1 GLN 94 HG2 -0.06 -0.09 0.06 -0.04 2.40 2.27 3fi0C1 GLN 94 HG3 -0.04 0.03 0.04 -0.04 2.39 2.38 3fi0C1 GLN 94 HE21 0.23 -0.12 -0.09 -0.04 6.97 6.94 3fi0C1 GLN 94 HE22 0.10 0.14 -0.12 -0.04 7.69 7.77 3fi0C1 CYS 95 H -0.42 0.32 0.15 -0.55 8.50 8.00 3fi0C1 CYS 95 HA -0.32 0.07 0.58 -0.75 4.58 4.16 3fi0C1 CYS 95 HB2 -0.38 0.09 -0.06 -0.04 2.97 2.58 3fi0C1 CYS 95 HB3 -0.21 -0.05 -0.00 -0.04 2.97 2.67 3fi0C1 ILE 96 H -0.16 0.23 -0.32 -0.55 8.25 7.46 3fi0C1 ILE 96 HA -0.12 0.16 0.89 -0.75 4.18 4.36 3fi0C1 ILE 96 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 3fi0C1 ILE 96 HG12 0.00 0.05 0.03 -0.04 1.49 1.53 3fi0C1 ILE 96 HG13 -0.12 0.03 -0.48 -0.04 1.21 0.60 3fi0C1 ILE 96 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 3fi0C1 ILE 96 HD13 0.08 -0.03 -0.03 -0.04 0.88 0.85 3fi0C1 VAL 97 H -0.17 0.32 -0.05 -0.55 8.24 7.79 3fi0C1 VAL 97 HA -0.30 0.01 0.54 -0.75 4.13 3.63 3fi0C1 VAL 97 HB -0.13 0.13 0.09 -0.04 2.12 2.17 3fi0C1 VAL 97 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.74 3fi0C1 VAL 97 HG23 -0.08 -0.01 0.05 -0.04 0.95 0.86 3fi0C1 TYR 98 H -0.11 0.08 0.18 -0.55 8.29 7.89 3fi0C1 TYR 98 HA -0.03 0.28 0.85 -0.75 4.56 4.91 3fi0C1 TYR 98 HB2 -0.02 -0.14 0.12 -0.04 3.06 2.98 3fi0C1 TYR 98 HB3 -0.02 -0.13 0.11 -0.04 2.98 2.90 3fi0C1 TYR 98 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.06 3fi0C1 TYR 98 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 3fi0C1 ILE 99 H 0.11 0.21 0.15 -0.55 8.25 8.17 3fi0C1 ILE 99 HA 0.03 0.17 0.41 -0.75 4.18 4.04 3fi0C1 ILE 99 HB 0.03 -0.02 -0.00 -0.04 1.89 1.86 3fi0C1 ILE 99 HG12 0.06 -0.00 0.16 -0.04 1.49 1.66 3fi0C1 ILE 99 HG13 0.03 -0.02 0.09 -0.04 1.21 1.27 3fi0C1 ILE 99 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 3fi0C1 ILE 99 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 3fi0C1 GLY 100 H 0.06 0.06 -0.16 -0.55 8.43 7.85 3fi0C1 GLY 100 HA2 0.02 0.09 0.39 -0.51 4.01 3.99 3fi0C1 GLY 100 HA3 0.02 0.04 0.24 -0.51 4.01 3.81 3fi0C1 GLU 101 H 0.10 0.03 -0.26 -0.55 8.60 7.94 3fi0C1 GLU 101 HA 0.03 0.03 0.36 -0.75 4.29 3.95 3fi0C1 GLU 101 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 3fi0C1 GLU 101 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 3fi0C1 GLU 101 HG2 0.15 -0.04 0.05 -0.04 2.34 2.46 3fi0C1 GLU 101 HG3 0.20 -0.13 0.15 -0.04 2.34 2.51 3fi0C1 LEU 102 H 0.01 0.30 -0.21 -0.55 8.37 7.93 3fi0C1 LEU 102 HA -0.03 0.03 0.30 -0.75 4.35 3.90 3fi0C1 LEU 102 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 3fi0C1 LEU 102 HB3 -0.02 0.20 0.08 -0.04 1.64 1.86 3fi0C1 LEU 102 HG -0.02 0.06 0.03 -0.04 1.64 1.68 3fi0C1 LEU 102 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 3fi0C1 LEU 102 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 3fi0C1 GLU 103 H 0.01 0.44 -0.10 -0.55 8.60 8.40 3fi0C1 GLU 103 HA 0.02 0.03 0.48 -0.75 4.29 4.06 3fi0C1 GLU 103 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 3fi0C1 GLU 103 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.87 3fi0C1 GLU 103 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 3fi0C1 GLU 103 HG3 0.02 0.16 0.07 -0.04 2.34 2.54 3fi0C1 ARG 104 H 0.01 0.65 -0.12 -0.55 8.46 8.44 3fi0C1 ARG 104 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 3fi0C1 ARG 104 HB2 0.00 0.19 0.13 -0.04 1.90 2.18 3fi0C1 ARG 104 HB3 -0.01 -0.08 0.10 -0.04 1.80 1.78 3fi0C1 ARG 104 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 3fi0C1 ARG 104 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 3fi0C1 ARG 104 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.10 3fi0C1 ARG 104 HD3 0.01 -0.10 -0.10 -0.04 3.22 2.99 3fi0C1 THR 106 HA -0.00 0.02 -0.11 -0.75 4.39 3.55 3fi0C1 THR 106 HB -0.04 -0.11 0.18 -0.04 4.32 4.32 3fi0C1 THR 106 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 3fi0C1 GLN 107 H 0.02 0.13 0.08 -0.55 8.47 8.15 3fi0C1 GLN 107 HA 0.05 -0.02 0.03 -0.75 4.36 3.66 3fi0C1 GLN 107 HB2 0.20 0.09 0.10 -0.04 2.15 2.49 3fi0C1 GLN 107 HB3 0.11 -0.06 0.09 -0.04 2.02 2.12 3fi0C1 GLN 107 HG2 0.04 -0.03 0.14 -0.04 2.40 2.50 3fi0C1 GLN 107 HG3 0.20 0.06 0.07 -0.04 2.39 2.67 3fi0C1 GLN 107 HE21 0.07 -0.08 0.03 -0.04 6.97 6.95 3fi0C1 GLN 107 HE22 0.04 -0.01 0.05 -0.04 7.69 7.73 3fi0C1 VAL 118 HA 0.05 -0.10 0.25 -0.75 4.13 3.58 3fi0C1 VAL 118 HB 0.04 -0.02 0.04 -0.04 2.12 2.15 3fi0C1 VAL 118 HG13 0.06 0.06 0.19 -0.04 0.97 1.23 3fi0C1 VAL 118 HG23 0.04 -0.00 0.05 -0.04 0.95 0.99 3fi0C1 SER 119 H 0.06 0.09 0.10 -0.55 8.46 8.17 3fi0C1 SER 119 HA 0.05 0.04 0.50 -0.75 4.49 4.32 3fi0C1 SER 119 HB2 0.05 0.03 0.13 -0.04 3.95 4.11 3fi0C1 SER 119 HB3 0.06 0.08 0.20 -0.04 3.93 4.23 3fi0C1 ALA 120 H 0.04 0.16 0.23 -0.55 8.40 8.28 3fi0C1 ALA 120 HA 0.06 0.16 0.40 -0.75 4.34 4.20 3fi0C1 ALA 120 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3fi0C1 GLY 121 H 0.06 0.07 -0.36 -0.55 8.43 7.65 3fi0C1 GLY 121 HA2 0.09 0.07 0.31 -0.51 4.01 3.98 3fi0C1 GLY 121 HA3 0.07 0.10 0.25 -0.51 4.01 3.92 3fi0C1 LEU 122 H 0.10 0.47 -0.38 -0.55 8.37 8.01 3fi0C1 LEU 122 HA 0.22 0.05 0.43 -0.75 4.35 4.29 3fi0C1 LEU 122 HB2 0.09 0.24 0.04 -0.04 1.64 1.97 3fi0C1 LEU 122 HB3 0.12 0.03 -0.06 -0.04 1.64 1.68 3fi0C1 LEU 122 HG 0.07 -0.00 -0.04 -0.04 1.64 1.63 3fi0C1 LEU 122 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.80 3fi0C1 LEU 122 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 3fi0C1 LEU 123 H 0.12 0.27 -0.45 -0.55 8.37 7.77 3fi0C1 LEU 123 HA 0.06 0.24 0.86 -0.75 4.35 4.76 3fi0C1 LEU 123 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.62 3fi0C1 LEU 123 HB3 0.06 0.08 0.10 -0.04 1.64 1.84 3fi0C1 LEU 123 HG 0.02 0.02 -0.27 -0.04 1.64 1.37 3fi0C1 LEU 123 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 3fi0C1 LEU 123 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 3fi0C1 THR 124 H 0.09 0.14 0.02 -0.55 8.28 7.98 3fi0C1 THR 124 HA -0.03 0.23 0.84 -0.75 4.39 4.68 3fi0C1 THR 124 HB 0.04 0.02 0.09 -0.04 4.32 4.43 3fi0C1 THR 124 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 3fi0C1 TYR 125 H 0.16 0.23 -0.12 -0.55 8.29 8.02 3fi0C1 TYR 125 HA 0.05 0.01 0.48 -0.75 4.56 4.34 3fi0C1 TYR 125 HB2 0.28 -0.13 0.08 -0.04 3.06 3.25 3fi0C1 TYR 125 HB3 0.09 0.23 0.16 -0.04 2.98 3.41 3fi0C1 TYR 125 HD2 0.02 0.00 -0.18 -0.04 7.15 6.95 3fi0C1 TYR 125 HE2 -0.21 0.04 -0.06 -0.04 6.85 6.57 3fi0C1 PRO 126 HA -0.25 0.02 0.41 -0.51 4.44 4.12 3fi0C1 PRO 126 HB2 -0.15 0.06 -0.05 -0.04 2.28 2.10 3fi0C1 PRO 126 HB3 -0.09 -0.02 0.01 -0.04 2.02 1.89 3fi0C1 PRO 126 HG2 -0.28 0.17 -0.03 -0.04 2.03 1.86 3fi0C1 PRO 126 HG3 -0.65 -0.03 -0.05 -0.04 2.03 1.25 3fi0C1 PRO 126 HD2 -0.35 0.13 -0.41 -0.04 3.68 3.00 3fi0C1 PRO 126 HD3 -1.85 0.02 -0.18 -0.04 3.65 1.60 3fi0C1 PRO 127 HA -0.08 0.08 0.44 -0.51 4.44 4.37 3fi0C1 PRO 127 HB2 -0.04 0.12 -0.12 -0.04 2.28 2.20 3fi0C1 PRO 127 HB3 -0.08 0.02 -0.15 -0.04 2.02 1.77 3fi0C1 PRO 127 HG2 -0.04 0.16 0.05 -0.04 2.03 2.15 3fi0C1 PRO 127 HG3 -0.07 -0.01 -0.04 -0.04 2.03 1.86 3fi0C1 PRO 127 HD2 -0.12 0.12 -0.20 -0.04 3.68 3.44 3fi0C1 PRO 127 HD3 -0.10 0.08 -0.15 -0.04 3.65 3.45 3fi0C1 LEU 128 H 0.04 0.27 -0.52 -0.55 8.37 7.62 3fi0C1 LEU 128 HA 0.01 0.10 0.38 -0.75 4.35 4.09 3fi0C1 LEU 128 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 3fi0C1 LEU 128 HB3 0.07 0.25 0.11 -0.04 1.64 2.02 3fi0C1 LEU 128 HG -0.28 -0.06 -0.01 -0.04 1.64 1.24 3fi0C1 LEU 128 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3fi0C1 LEU 128 HD23 -0.40 -0.04 -0.14 -0.04 0.89 0.27 3fi0C1 ALA 130 HA -0.12 -0.10 0.29 -0.75 4.34 3.66 3fi0C1 ALA 130 HB3 -0.13 0.04 0.06 -0.04 1.41 1.33 3fi0C1 ALA 131 H -0.11 0.58 -0.78 -0.55 8.40 7.54 3fi0C1 ALA 131 HA -0.28 0.01 0.27 -0.75 4.34 3.58 3fi0C1 ALA 131 HB3 -0.12 0.04 -0.02 -0.04 1.41 1.27 3fi0C1 ASP 132 H -0.05 0.64 0.23 -0.55 8.40 8.67 3fi0C1 ASP 132 HA -0.02 -0.05 0.30 -0.75 4.63 4.11 3fi0C1 ASP 132 HB2 0.00 0.01 -0.10 -0.04 2.71 2.58 3fi0C1 ASP 132 HB3 0.04 -0.09 -0.17 -0.04 2.70 2.44 3fi0C1 ILE 133 H -0.30 0.17 -0.38 -0.55 8.25 7.20 3fi0C1 ILE 133 HA -0.76 0.01 0.41 -0.75 4.18 3.09 3fi0C1 ILE 133 HB -0.20 0.14 0.14 -0.04 1.89 1.92 3fi0C1 ILE 133 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.34 3fi0C1 ILE 133 HG13 -0.16 -0.10 -0.14 -0.04 1.21 0.77 3fi0C1 ILE 133 HG23 -0.11 -0.00 -0.21 -0.04 0.93 0.56 3fi0C1 ILE 133 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 3fi0C1 LEU 134 H -0.33 0.60 0.12 -0.55 8.37 8.21 3fi0C1 LEU 134 HA -0.25 -0.03 0.36 -0.75 4.35 3.68 3fi0C1 LEU 134 HB2 -0.68 0.07 -0.02 -0.04 1.64 0.96 3fi0C1 LEU 134 HB3 -1.00 -0.06 0.06 -0.04 1.64 0.60 3fi0C1 LEU 134 HG -0.38 0.13 0.11 -0.04 1.64 1.46 3fi0C1 LEU 134 HD13 -0.86 -0.01 -0.07 -0.04 0.93 -0.04 3fi0C1 LEU 134 HD23 -0.31 -0.01 0.06 -0.04 0.89 0.59 3fi0C1 LEU 135 H -0.44 0.49 -0.45 -0.55 8.37 7.43 3fi0C1 LEU 135 HA -0.31 0.07 0.37 -0.75 4.35 3.72 3fi0C1 LEU 135 HB2 -0.87 0.12 -0.01 -0.04 1.64 0.84 3fi0C1 LEU 135 HB3 -1.03 -0.10 -0.07 -0.04 1.64 0.39 3fi0C1 LEU 135 HG -0.42 0.11 0.02 -0.04 1.64 1.31 3fi0C1 LEU 135 HD13 -0.74 -0.05 -0.25 -0.04 0.93 -0.14 3fi0C1 LEU 135 HD23 -0.27 0.01 0.06 -0.04 0.89 0.64 3fi0C1 TYR 136 H -0.29 0.44 -0.30 -0.55 8.29 7.58 3fi0C1 TYR 136 HA -0.14 0.19 0.74 -0.75 4.56 4.59 3fi0C1 TYR 136 HB2 -0.28 0.02 -0.00 -0.04 3.06 2.76 3fi0C1 TYR 136 HB3 -0.45 -0.04 0.06 -0.04 2.98 2.51 3fi0C1 TYR 136 HD2 -0.41 0.14 -0.00 -0.04 7.15 6.83 3fi0C1 TYR 136 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 3fi0C1 ASN 137 H -0.07 0.48 -0.27 -0.55 8.53 8.12 3fi0C1 ASN 137 HA 0.02 -0.02 0.32 -0.75 4.76 4.32 3fi0C1 ASN 137 HB2 0.05 0.08 -0.40 -0.04 2.88 2.56 3fi0C1 ASN 137 HB3 0.06 -0.08 0.23 -0.04 2.79 2.95 3fi0C1 ASN 137 HD21 0.00 0.08 -0.00 -0.04 7.03 7.07 3fi0C1 ASN 137 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.58 3fi0C1 THR 138 H -0.00 0.12 -0.28 -0.55 8.28 7.58 3fi0C1 THR 138 HA 0.11 0.09 0.48 -0.75 4.39 4.31 3fi0C1 THR 138 HB 0.16 -0.04 -0.24 -0.04 4.32 4.15 3fi0C1 THR 138 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 3fi0C1 ASP 139 H 0.10 0.46 0.37 -0.55 8.40 8.78 3fi0C1 ASP 139 HA 0.05 0.16 0.69 -0.75 4.63 4.78 3fi0C1 ASP 139 HB2 0.11 0.02 0.23 -0.04 2.71 3.03 3fi0C1 ASP 139 HB3 0.08 -0.04 0.08 -0.04 2.70 2.77 3fi0C1 ILE 140 H 0.07 0.53 0.37 -0.55 8.25 8.66 3fi0C1 ILE 140 HA 0.04 0.34 1.15 -0.75 4.18 4.95 3fi0C1 ILE 140 HB -0.02 -0.03 0.04 -0.04 1.89 1.85 3fi0C1 ILE 140 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 3fi0C1 ILE 140 HG13 0.05 -0.02 -0.47 -0.04 1.21 0.72 3fi0C1 ILE 140 HG23 0.00 -0.05 -0.13 -0.04 0.93 0.71 3fi0C1 ILE 140 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 3fi0C1 VAL 141 H 0.04 0.56 0.34 -0.55 8.24 8.63 3fi0C1 VAL 141 HA 0.08 0.31 0.93 -0.75 4.13 4.69 3fi0C1 VAL 141 HB 0.05 -0.11 0.02 -0.04 2.12 2.05 3fi0C1 VAL 141 HG13 0.09 0.04 -0.08 -0.04 0.97 0.98 3fi0C1 VAL 141 HG23 0.05 0.01 -0.28 -0.04 0.95 0.69 3fi0C1 PRO 142 HA 0.08 0.18 0.48 -0.51 4.44 4.68 3fi0C1 PRO 142 HB2 0.23 -0.04 0.15 -0.04 2.28 2.58 3fi0C1 PRO 142 HB3 0.30 0.07 0.13 -0.04 2.02 2.47 3fi0C1 PRO 142 HG2 0.02 -0.05 0.10 -0.04 2.03 2.06 3fi0C1 PRO 142 HG3 0.12 0.03 -0.02 -0.04 2.03 2.12 3fi0C1 PRO 142 HD2 0.05 0.42 0.19 -0.04 3.68 4.30 3fi0C1 PRO 142 HD3 0.08 0.14 -0.09 -0.04 3.65 3.74 3fi0C1 VAL 143 H 0.05 0.36 0.08 -0.55 8.24 8.18 3fi0C1 VAL 143 HA 0.05 0.15 0.89 -0.75 4.13 4.46 3fi0C1 VAL 143 HB 0.05 -0.12 0.00 -0.04 2.12 2.01 3fi0C1 VAL 143 HG13 0.05 0.01 -0.32 -0.04 0.97 0.66 3fi0C1 VAL 143 HG23 0.05 0.07 -0.14 -0.04 0.95 0.89 3fi0C1 GLY 144 H 0.04 0.09 0.08 -0.55 8.43 8.10 3fi0C1 GLY 144 HA2 0.03 0.17 0.34 -0.51 4.01 4.04 3fi0C1 GLY 144 HA3 0.03 -0.03 0.37 -0.51 4.01 3.88 3fi0C1 GLU 145 H 0.02 0.19 0.18 -0.55 8.60 8.45 3fi0C1 GLU 145 HA 0.02 0.22 0.70 -0.75 4.29 4.47 3fi0C1 GLU 145 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 3fi0C1 GLU 145 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 3fi0C1 GLU 145 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 3fi0C1 GLU 145 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3fi0C1 ASP 146 H 0.03 0.07 -0.09 -0.55 8.40 7.86 3fi0C1 ASP 146 HA 0.01 0.17 0.51 -0.75 4.63 4.57 3fi0C1 ASP 146 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 3fi0C1 ASP 146 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 3fi0C1 GLN 147 H 0.04 0.12 -0.72 -0.55 8.47 7.37 3fi0C1 GLN 147 HA 0.16 0.21 0.73 -0.75 4.36 4.72 3fi0C1 GLN 147 HB2 0.07 0.18 -0.16 -0.04 2.15 2.20 3fi0C1 GLN 147 HB3 0.13 0.02 0.02 -0.04 2.02 2.15 3fi0C1 GLN 147 HG2 0.07 -0.18 -0.23 -0.04 2.40 2.02 3fi0C1 GLN 147 HG3 0.06 0.03 -0.07 -0.04 2.39 2.36 3fi0C1 GLN 147 HE21 0.08 0.06 -0.09 -0.04 6.97 6.98 3fi0C1 GLN 147 HE22 0.06 -0.09 -0.15 -0.04 7.69 7.47 3fi0C1 LYS 148 H 0.01 0.22 -0.37 -0.55 8.42 7.72 3fi0C1 LYS 148 HA 0.01 0.08 0.39 -0.75 4.32 4.04 3fi0C1 LYS 148 HB2 0.00 0.00 0.17 -0.04 1.87 2.01 3fi0C1 LYS 148 HB3 -0.00 0.37 0.24 -0.04 1.79 2.36 3fi0C1 LYS 148 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.34 3fi0C1 LYS 148 HG3 -0.01 -0.02 -0.53 -0.04 1.46 0.85 3fi0C1 LYS 148 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 3fi0C1 LYS 148 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3fi0C1 LYS 148 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3fi0C1 LYS 148 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3fi0C1 GLN 149 H -0.06 0.17 -0.30 -0.55 8.47 7.73 3fi0C1 GLN 149 HA -0.05 0.05 0.33 -0.75 4.36 3.93 3fi0C1 GLN 149 HB2 -0.10 -0.02 0.03 -0.04 2.15 2.02 3fi0C1 GLN 149 HB3 -0.26 0.05 -0.09 -0.04 2.02 1.68 3fi0C1 GLN 149 HG2 -0.11 0.01 -0.13 -0.04 2.40 2.13 3fi0C1 GLN 149 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.22 3fi0C1 GLN 149 HE21 -0.04 0.40 -0.39 -0.04 6.97 6.90 3fi0C1 GLN 149 HE22 -0.04 -0.14 -0.10 -0.04 7.69 7.36 3fi0C1 HIS 150 H -0.08 0.15 -0.35 -0.55 8.41 7.58 3fi0C1 HIS 150 HA -0.03 0.12 0.50 -0.75 4.63 4.47 3fi0C1 HIS 150 HB2 0.01 0.05 0.14 -0.04 3.26 3.42 3fi0C1 HIS 150 HB3 0.00 0.04 0.00 -0.04 3.20 3.20 3fi0C1 HIS 150 HD2 -0.07 0.04 -0.00 -0.04 6.97 6.89 3fi0C1 HIS 150 HE1 0.18 -0.02 0.00 -0.04 7.75 7.87 3fi0C1 ILE 151 H 0.07 0.52 -0.09 -0.55 8.25 8.20 3fi0C1 ILE 151 HA 0.02 0.06 0.43 -0.75 4.18 3.94 3fi0C1 ILE 151 HB 0.02 0.07 0.09 -0.04 1.89 2.04 3fi0C1 ILE 151 HG12 0.06 0.25 -0.00 -0.04 1.49 1.76 3fi0C1 ILE 151 HG13 0.04 -0.04 -0.07 -0.04 1.21 1.10 3fi0C1 ILE 151 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3fi0C1 ILE 151 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 3fi0C1 GLU 152 H 0.00 0.56 -0.01 -0.55 8.60 8.60 3fi0C1 GLU 152 HA -0.00 0.04 0.44 -0.75 4.29 4.02 3fi0C1 GLU 152 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 3fi0C1 GLU 152 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 3fi0C1 GLU 152 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 3fi0C1 GLU 152 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 3fi0C1 LEU 153 H -0.00 0.33 -0.59 -0.55 8.37 7.57 3fi0C1 LEU 153 HA -0.02 0.01 0.49 -0.75 4.35 4.08 3fi0C1 LEU 153 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 3fi0C1 LEU 153 HB3 0.01 0.21 0.13 -0.04 1.64 1.95 3fi0C1 LEU 153 HG -0.04 -0.01 -0.26 -0.04 1.64 1.30 3fi0C1 LEU 153 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.85 3fi0C1 LEU 153 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 3fi0C1 THR 154 H -0.02 0.40 -0.02 -0.55 8.28 8.09 3fi0C1 THR 154 HA -0.09 0.09 0.70 -0.75 4.39 4.34 3fi0C1 THR 154 HB -0.12 -0.02 0.18 -0.04 4.32 4.31 3fi0C1 THR 154 HG23 -0.03 0.01 0.10 -0.04 1.22 1.26 3fi0C1 ARG 155 H -0.03 0.39 -0.32 -0.55 8.46 7.96 3fi0C1 ARG 155 HA -0.03 0.09 0.62 -0.75 4.34 4.28 3fi0C1 ARG 155 HB2 -0.01 0.10 0.18 -0.04 1.90 2.14 3fi0C1 ARG 155 HB3 -0.00 -0.09 0.05 -0.04 1.80 1.72 3fi0C1 ARG 155 HG2 -0.01 0.07 0.09 -0.04 1.67 1.78 3fi0C1 ARG 155 HG3 -0.01 0.08 0.02 -0.04 1.67 1.72 3fi0C1 ARG 155 HD2 0.01 0.11 0.08 -0.04 3.22 3.38 3fi0C1 ARG 155 HD3 0.00 -0.13 -0.10 -0.04 3.22 2.96 3fi0C1 ASP 156 H -0.02 0.32 -0.16 -0.55 8.40 7.99 3fi0C1 ASP 156 HA 0.00 0.02 0.48 -0.75 4.63 4.38 3fi0C1 ASP 156 HB2 -0.02 0.13 0.19 -0.04 2.71 2.97 3fi0C1 ASP 156 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 3fi0C1 LEU 157 H -0.05 0.39 -0.23 -0.55 8.37 7.94 3fi0C1 LEU 157 HA -0.03 0.05 0.40 -0.75 4.35 4.02 3fi0C1 LEU 157 HB2 -0.10 0.04 0.16 -0.04 1.64 1.70 3fi0C1 LEU 157 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.47 3fi0C1 LEU 157 HG -0.08 -0.00 0.04 -0.04 1.64 1.56 3fi0C1 LEU 157 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 3fi0C1 LEU 157 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3fi0C1 ALA 158 H -0.06 0.41 -0.27 -0.55 8.40 7.93 3fi0C1 ALA 158 HA 0.15 0.06 0.40 -0.75 4.34 4.20 3fi0C1 ALA 158 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 3fi0C1 GLU 159 H 0.05 0.47 -0.21 -0.55 8.60 8.36 3fi0C1 GLU 159 HA 0.08 -0.02 0.33 -0.75 4.29 3.92 3fi0C1 GLU 159 HB2 0.03 0.42 0.25 -0.04 2.09 2.75 3fi0C1 GLU 159 HB3 0.03 0.12 0.11 -0.04 1.99 2.21 3fi0C1 GLU 159 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 3fi0C1 GLU 159 HG3 0.03 -0.05 -0.10 -0.04 2.34 2.18 3fi0C1 ARG 160 H 0.05 0.59 -0.27 -0.55 8.46 8.28 3fi0C1 ARG 160 HA 0.02 -0.04 0.43 -0.75 4.34 3.99 3fi0C1 ARG 160 HB2 -0.00 0.09 0.13 -0.04 1.90 2.07 3fi0C1 ARG 160 HB3 0.02 0.12 0.07 -0.04 1.80 1.98 3fi0C1 ARG 160 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.52 3fi0C1 ARG 160 HG3 -0.02 -0.09 0.06 -0.04 1.67 1.58 3fi0C1 ARG 160 HD2 -0.16 0.12 -0.02 -0.04 3.22 3.12 3fi0C1 ARG 160 HD3 -0.11 -0.06 0.01 -0.04 3.22 3.02 3fi0C1 PHE 161 H 0.28 0.52 -0.25 -0.55 8.34 8.33 3fi0C1 PHE 161 HA 0.13 0.02 0.52 -0.75 4.62 4.54 3fi0C1 PHE 161 HB2 0.23 0.06 0.14 -0.04 3.15 3.54 3fi0C1 PHE 161 HB3 0.37 0.06 0.21 -0.04 3.06 3.65 3fi0C1 PHE 161 HD2 0.03 -0.00 -0.20 -0.04 7.28 7.07 3fi0C1 PHE 161 HE2 -0.20 0.04 -0.08 -0.04 7.38 7.10 3fi0C1 PHE 161 HZ -0.35 0.05 -0.12 -0.04 7.32 6.86 3fi0C1 ASN 162 H 0.29 0.75 -0.02 -0.55 8.53 9.01 3fi0C1 ASN 162 HA 0.17 0.29 0.27 -0.75 4.76 4.73 3fi0C1 ASN 162 HB2 0.12 0.11 0.09 -0.04 2.88 3.17 3fi0C1 ASN 162 HB3 0.08 -0.09 -0.11 -0.04 2.79 2.63 3fi0C1 ASN 162 HD21 0.16 0.29 -0.02 -0.04 7.03 7.42 3fi0C1 ASN 162 HD22 0.12 -0.04 -0.13 -0.04 7.74 7.64 3fi0C1 LYS 163 H 0.04 0.62 -0.11 -0.55 8.42 8.42 3fi0C1 LYS 163 HA -0.01 -0.04 0.36 -0.75 4.32 3.87 3fi0C1 LYS 163 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 3fi0C1 LYS 163 HB3 -0.04 -0.06 -0.03 -0.04 1.79 1.62 3fi0C1 LYS 163 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 3fi0C1 LYS 163 HG3 0.02 0.12 0.04 -0.04 1.46 1.59 3fi0C1 LYS 163 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 3fi0C1 LYS 163 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.57 3fi0C1 LYS 163 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 3fi0C1 LYS 163 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 3fi0C1 ARG 164 H -0.13 0.32 -0.41 -0.55 8.46 7.68 3fi0C1 ARG 164 HA -0.25 0.01 0.59 -0.75 4.34 3.94 3fi0C1 ARG 164 HB2 -0.30 0.19 0.19 -0.04 1.90 1.93 3fi0C1 ARG 164 HB3 -0.89 0.04 0.13 -0.04 1.80 1.04 3fi0C1 ARG 164 HG2 -0.35 -0.06 0.06 -0.04 1.67 1.27 3fi0C1 ARG 164 HG3 -0.33 -0.05 0.02 -0.04 1.67 1.27 3fi0C1 ARG 164 HD2 -2.08 0.09 -0.13 -0.04 3.22 1.06 3fi0C1 ARG 164 HD3 -0.65 -0.05 -0.06 -0.04 3.22 2.42 3fi0C1 TYR 165 H -0.29 0.66 0.16 -0.55 8.29 8.26 3fi0C1 TYR 165 HA -0.16 0.13 0.82 -0.75 4.56 4.60 3fi0C1 TYR 165 HB2 -0.50 0.09 0.08 -0.04 3.06 2.68 3fi0C1 TYR 165 HB3 -0.21 -0.04 0.15 -0.04 2.98 2.84 3fi0C1 TYR 165 HD2 -0.98 0.09 0.09 -0.04 7.15 6.31 3fi0C1 TYR 165 HE2 -0.32 -0.01 -0.03 -0.04 6.85 6.45 3fi0C1 GLY 166 H -0.02 0.33 -0.19 -0.55 8.43 8.01 3fi0C1 GLY 166 HA2 0.00 -0.05 0.32 -0.51 4.01 3.78 3fi0C1 GLY 166 HA3 0.02 0.13 0.79 -0.51 4.01 4.44 3fi0C1 GLU 167 H 0.02 0.05 0.11 -0.55 8.60 8.23 3fi0C1 GLU 167 HA 0.05 -0.04 0.47 -0.75 4.29 4.02 3fi0C1 GLU 167 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3fi0C1 GLU 167 HB3 0.01 -0.03 0.19 -0.04 1.99 2.12 3fi0C1 GLU 167 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 3fi0C1 GLU 167 HG3 0.03 0.10 -0.33 -0.04 2.34 2.10 3fi0C1 LEU 168 H -0.02 -0.06 0.28 -0.55 8.37 8.03 3fi0C1 LEU 168 HA -0.08 0.13 0.78 -0.75 4.35 4.42 3fi0C1 LEU 168 HB2 -0.07 0.14 -0.17 -0.04 1.64 1.49 3fi0C1 LEU 168 HB3 -0.60 -0.04 -0.01 -0.04 1.64 0.96 3fi0C1 LEU 168 HG -0.12 0.02 -0.07 -0.04 1.64 1.43 3fi0C1 LEU 168 HD13 -0.53 -0.01 -0.12 -0.04 0.93 0.23 3fi0C1 LEU 168 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.69 3fi0C1 PHE 169 H -0.05 -0.08 0.16 -0.55 8.34 7.81 3fi0C1 PHE 169 HA -0.09 0.22 0.73 -0.75 4.62 4.72 3fi0C1 PHE 169 HB2 -0.04 -0.09 0.03 -0.04 3.15 3.01 3fi0C1 PHE 169 HB3 -0.09 0.11 -0.02 -0.04 3.06 3.02 3fi0C1 PHE 169 HD2 -0.17 0.05 0.03 -0.04 7.28 7.16 3fi0C1 PHE 169 HE2 -0.71 0.05 -0.10 -0.04 7.38 6.58 3fi0C1 PHE 169 HZ -0.69 0.06 -0.08 -0.04 7.32 6.57 3fi0C1 THR 170 H 0.12 0.19 0.15 -0.55 8.28 8.19 3fi0C1 THR 170 HA 0.06 0.06 0.66 -0.75 4.39 4.42 3fi0C1 THR 170 HB 0.04 0.01 -0.11 -0.04 4.32 4.21 3fi0C1 THR 170 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 3fi0C1 ILE 171 H 0.04 0.09 0.09 -0.55 8.25 7.92 3fi0C1 ILE 171 HA 0.01 0.13 0.70 -0.75 4.18 4.27 3fi0C1 ILE 171 HB 0.03 -0.07 0.16 -0.04 1.89 1.97 3fi0C1 ILE 171 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 3fi0C1 ILE 171 HG13 0.02 0.06 0.08 -0.04 1.21 1.33 3fi0C1 ILE 171 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3fi0C1 ILE 171 HD13 0.07 -0.02 -0.28 -0.04 0.88 0.61 3fi0C1 PRO 172 HA 0.02 0.28 0.69 -0.51 4.44 4.93 3fi0C1 PRO 172 HB2 0.01 -0.08 -0.28 -0.04 2.28 1.88 3fi0C1 PRO 172 HB3 -0.01 0.22 -0.21 -0.04 2.02 1.98 3fi0C1 PRO 172 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.78 3fi0C1 PRO 172 HG3 -0.07 -0.01 -0.07 -0.04 2.03 1.84 3fi0C1 PRO 172 HD2 -0.03 -0.03 0.21 -0.04 3.68 3.78 3fi0C1 PRO 172 HD3 -0.05 0.46 0.30 -0.04 3.65 4.32 3fi0C1 GLU 173 H 0.03 0.66 0.30 -0.55 8.60 9.04 3fi0C1 GLU 173 HA 0.02 0.09 0.85 -0.75 4.29 4.50 3fi0C1 GLU 173 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 3fi0C1 GLU 173 HB3 0.02 0.04 -0.13 -0.04 1.99 1.88 3fi0C1 GLU 173 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 3fi0C1 GLU 173 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 3fi0C1 ALA 174 H 0.02 0.13 0.14 -0.55 8.40 8.15 3fi0C1 ALA 174 HA 0.03 0.29 0.96 -0.75 4.34 4.87 3fi0C1 ALA 174 HB3 0.03 -0.01 0.12 -0.04 1.41 1.52 3fi0C1 ARG 175 H 0.03 0.56 0.26 -0.55 8.46 8.76 3fi0C1 ARG 175 HA 0.02 0.03 0.50 -0.75 4.34 4.14 3fi0C1 ARG 175 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 3fi0C1 ARG 175 HB3 0.02 -0.00 -0.42 -0.04 1.80 1.36 3fi0C1 ARG 175 HG2 0.00 -0.01 -0.17 -0.04 1.67 1.45 3fi0C1 ARG 175 HG3 -0.01 -0.01 -0.60 -0.04 1.67 1.01 3fi0C1 ARG 175 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.06 3fi0C1 ARG 175 HD3 0.02 0.02 -0.13 -0.04 3.22 3.09 3fi0C1 ILE 176 H 0.01 0.18 0.08 -0.55 8.25 7.97 3fi0C1 ILE 176 HA 0.03 0.20 0.89 -0.75 4.18 4.55 3fi0C1 ILE 176 HB 0.01 -0.02 0.12 -0.04 1.89 1.95 3fi0C1 ILE 176 HG12 0.06 -0.06 -0.27 -0.04 1.49 1.18 3fi0C1 ILE 176 HG13 0.03 0.01 -0.12 -0.04 1.21 1.09 3fi0C1 ILE 176 HG23 0.03 0.03 -0.12 -0.04 0.93 0.82 3fi0C1 ILE 176 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.57 3fi0C1 PRO 177 HA -0.05 0.11 0.10 -0.51 4.44 4.09 3fi0C1 PRO 177 HB2 -0.23 0.02 0.02 -0.04 2.28 2.04 3fi0C1 PRO 177 HB3 -0.09 0.05 -0.02 -0.04 2.02 1.92 3fi0C1 PRO 177 HG2 -0.28 0.06 -0.05 -0.04 2.03 1.71 3fi0C1 PRO 177 HG3 -0.12 0.05 -0.16 -0.04 2.03 1.77 3fi0C1 PRO 177 HD2 -0.11 0.09 0.11 -0.04 3.68 3.73 3fi0C1 PRO 177 HD3 -0.03 0.45 -0.01 -0.04 3.65 4.03 3fi0C1 ARG 182 HA 0.03 -0.12 0.23 -0.75 4.34 3.73 3fi0C1 ARG 182 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 3fi0C1 ARG 182 HB3 0.04 -0.00 0.07 -0.04 1.80 1.86 3fi0C1 ARG 182 HG2 0.03 0.08 -0.20 -0.04 1.67 1.54 3fi0C1 ARG 182 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.59 3fi0C1 ARG 182 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.13 3fi0C1 ARG 182 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 3fi0C1 ILE 183 H 0.04 0.05 0.04 -0.55 8.25 7.83 3fi0C1 ILE 183 HA 0.05 0.23 0.44 -0.75 4.18 4.14 3fi0C1 ILE 183 HB 0.04 -0.13 0.14 -0.04 1.89 1.90 3fi0C1 ILE 183 HG12 0.04 0.02 0.06 -0.04 1.49 1.57 3fi0C1 ILE 183 HG13 0.05 -0.04 0.04 -0.04 1.21 1.22 3fi0C1 ILE 183 HG23 0.05 0.02 -0.03 -0.04 0.93 0.93 3fi0C1 ILE 183 HD13 0.05 0.04 -0.24 -0.04 0.88 0.70 3fi0C1 SER 185 HA 0.05 0.12 0.20 -0.75 4.49 4.11 3fi0C1 SER 185 HB2 0.05 0.08 0.02 -0.04 3.95 4.06 3fi0C1 SER 185 HB3 0.03 0.17 0.17 -0.04 3.93 4.25 3fi0C1 LEU 186 H 0.01 0.33 0.19 -0.55 8.37 8.36 3fi0C1 LEU 186 HA -0.00 0.12 0.53 -0.75 4.35 4.25 3fi0C1 LEU 186 HB2 -0.03 0.19 0.08 -0.04 1.64 1.83 3fi0C1 LEU 186 HB3 -0.02 0.03 0.08 -0.04 1.64 1.68 3fi0C1 LEU 186 HG 0.01 0.00 -0.17 -0.04 1.64 1.44 3fi0C1 LEU 186 HD13 -0.03 0.01 -0.27 -0.04 0.93 0.59 3fi0C1 LEU 186 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 3fi0C1 VAL 187 H 0.00 -0.07 -0.14 -0.55 8.24 7.49 3fi0C1 VAL 187 HA -0.01 0.28 0.88 -0.75 4.13 4.53 3fi0C1 VAL 187 HB -0.01 -0.01 0.00 -0.04 2.12 2.06 3fi0C1 VAL 187 HG13 -0.03 0.02 -0.28 -0.04 0.97 0.64 3fi0C1 VAL 187 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 3fi0C1 ASP 188 H 0.01 0.04 -0.07 -0.55 8.40 7.84 3fi0C1 ASP 188 HA -0.00 0.24 0.76 -0.75 4.63 4.87 3fi0C1 ASP 188 HB2 0.01 -0.01 0.10 -0.04 2.71 2.78 3fi0C1 ASP 188 HB3 0.01 -0.04 0.24 -0.04 2.70 2.87 3fi0C1 PRO 189 HA -0.00 0.26 0.56 -0.51 4.44 4.75 3fi0C1 PRO 189 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 3fi0C1 PRO 189 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.10 3fi0C1 PRO 189 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.96 3fi0C1 PRO 189 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3fi0C1 PRO 189 HD2 -0.00 0.01 0.19 -0.04 3.68 3.83 3fi0C1 PRO 189 HD3 -0.01 0.24 -0.07 -0.04 3.65 3.76 3fi0C1 THR 190 H 0.00 -0.17 -0.60 -0.55 8.28 6.96 3fi0C1 THR 190 HA -0.00 0.18 0.53 -0.75 4.39 4.34 3fi0C1 THR 190 HB -0.00 -0.05 -0.01 -0.04 4.32 4.22 3fi0C1 THR 190 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 3fi0C1 LYS 191 H 0.01 -0.09 -0.04 -0.55 8.42 7.75 3fi0C1 LYS 191 HA 0.01 0.00 0.77 -0.75 4.32 4.35 3fi0C1 LYS 191 HB2 0.02 -0.11 0.19 -0.04 1.87 1.92 3fi0C1 LYS 191 HB3 0.02 0.26 0.04 -0.04 1.79 2.07 3fi0C1 LYS 191 HG2 0.01 -0.01 0.10 -0.04 1.46 1.53 3fi0C1 LYS 191 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 3fi0C1 LYS 191 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 3fi0C1 LYS 191 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 3fi0C1 LYS 191 HE2 0.02 0.21 0.07 -0.04 2.99 3.25 3fi0C1 LYS 191 HE3 0.02 -0.05 0.04 -0.04 2.99 2.95 3fi0C1 LYS 192 H 0.02 -0.02 0.05 -0.55 8.42 7.91 3fi0C1 LYS 192 HA 0.02 0.29 0.35 -0.75 4.32 4.23 3fi0C1 LYS 192 HB2 0.02 -0.07 0.09 -0.04 1.87 1.87 3fi0C1 LYS 192 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 3fi0C1 LYS 192 HG2 0.02 0.20 0.07 -0.04 1.46 1.71 3fi0C1 LYS 192 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 3fi0C1 LYS 192 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3fi0C1 LYS 192 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 3fi0C1 LYS 192 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3fi0C1 LYS 192 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 3fi0C1 SER 194 HA -0.05 -0.11 0.26 -0.75 4.49 3.83 3fi0C1 SER 194 HB2 -0.00 0.09 -0.44 -0.04 3.95 3.55 3fi0C1 SER 194 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 3fi0C1 LYS 195 H -0.19 0.14 0.12 -0.55 8.42 7.94 3fi0C1 LYS 195 HA -1.22 0.08 0.45 -0.75 4.32 2.88 3fi0C1 LYS 195 HB2 -0.34 0.01 0.07 -0.04 1.87 1.57 3fi0C1 LYS 195 HB3 -0.26 0.06 0.17 -0.04 1.79 1.72 3fi0C1 LYS 195 HG2 -0.13 -0.09 0.09 -0.04 1.46 1.29 3fi0C1 LYS 195 HG3 -0.15 0.05 -0.23 -0.04 1.46 1.09 3fi0C1 LYS 195 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.50 3fi0C1 LYS 195 HD3 -0.09 0.05 0.24 -0.04 1.68 1.84 3fi0C1 LYS 195 HE2 -0.06 -0.02 0.05 -0.04 2.99 2.92 3fi0C1 LYS 195 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3fi0C1 SER 196 H -0.14 0.01 -0.42 -0.55 8.46 7.36 3fi0C1 SER 196 HA -0.08 0.10 0.36 -0.75 4.49 4.12 3fi0C1 SER 196 HB2 -0.03 0.03 -0.07 -0.04 3.95 3.84 3fi0C1 SER 196 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 3fi0C1 ASP 197 H -0.11 0.49 -0.74 -0.55 8.40 7.50 3fi0C1 ASP 197 HA 0.05 0.02 0.45 -0.75 4.63 4.39 3fi0C1 ASP 197 HB2 0.12 0.33 0.18 -0.04 2.71 3.29 3fi0C1 ASP 197 HB3 0.35 -0.01 0.01 -0.04 2.70 3.01 3fi0C1 PRO 198 HA 0.05 0.10 0.41 -0.51 4.44 4.48 3fi0C1 PRO 198 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 3fi0C1 PRO 198 HB3 0.02 0.00 0.09 -0.04 2.02 2.10 3fi0C1 PRO 198 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 3fi0C1 PRO 198 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3fi0C1 PRO 198 HD2 0.04 0.03 0.23 -0.04 3.68 3.95 3fi0C1 PRO 198 HD3 0.03 0.27 0.29 -0.04 3.65 4.20 3fi0C1 ASN 199 H 0.06 0.12 -0.16 -0.55 8.53 8.01 3fi0C1 ASN 199 HA 0.01 0.18 0.72 -0.75 4.76 4.91 3fi0C1 ASN 199 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 3fi0C1 ASN 199 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 3fi0C1 ASN 199 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.98 3fi0C1 ASN 199 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3fi0C1 PRO 200 HA -0.50 0.19 0.43 -0.51 4.44 4.05 3fi0C1 PRO 200 HB2 -0.16 -0.01 0.05 -0.04 2.28 2.11 3fi0C1 PRO 200 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 3fi0C1 PRO 200 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 3fi0C1 PRO 200 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 3fi0C1 PRO 200 HD2 -0.05 0.02 0.16 -0.04 3.68 3.77 3fi0C1 PRO 200 HD3 -0.00 0.30 0.36 -0.04 3.65 4.27 3fi0C1 LYS 201 H -0.13 0.03 -0.54 -0.55 8.42 7.23 3fi0C1 LYS 201 HA -0.19 0.17 0.57 -0.75 4.32 4.12 3fi0C1 LYS 201 HB2 -0.07 -0.07 -0.00 -0.04 1.87 1.69 3fi0C1 LYS 201 HB3 -0.07 0.08 -0.04 -0.04 1.79 1.72 3fi0C1 LYS 201 HG2 -0.08 0.04 0.01 -0.04 1.46 1.39 3fi0C1 LYS 201 HG3 -0.08 -0.05 -0.06 -0.04 1.46 1.23 3fi0C1 LYS 201 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.63 3fi0C1 LYS 201 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 3fi0C1 LYS 201 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.83 3fi0C1 LYS 201 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.88 3fi0C1 ALA 202 H -0.18 0.37 -0.34 -0.55 8.40 7.71 3fi0C1 ALA 202 HA -0.02 -0.09 0.53 -0.75 4.34 4.01 3fi0C1 ALA 202 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 3fi0C1 TYR 203 H -0.53 0.26 -0.33 -0.55 8.29 7.14 3fi0C1 TYR 203 HA -0.01 0.15 0.74 -0.75 4.56 4.69 3fi0C1 TYR 203 HB2 -0.01 -0.11 -0.12 -0.04 3.06 2.78 3fi0C1 TYR 203 HB3 -0.00 0.19 -0.32 -0.04 2.98 2.80 3fi0C1 TYR 203 HD2 -0.01 -0.05 -0.33 -0.04 7.15 6.72 3fi0C1 TYR 203 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 3fi0C1 ILE 204 H 0.12 0.12 0.11 -0.55 8.25 8.05 3fi0C1 ILE 204 HA -0.00 0.18 0.87 -0.75 4.18 4.47 3fi0C1 ILE 204 HB 0.01 -0.09 0.05 -0.04 1.89 1.82 3fi0C1 ILE 204 HG12 -0.05 0.14 -0.32 -0.04 1.49 1.22 3fi0C1 ILE 204 HG13 -0.01 -0.00 -0.24 -0.04 1.21 0.91 3fi0C1 ILE 204 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.78 3fi0C1 ILE 204 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 3fi0C1 THR 205 H 0.05 0.16 0.12 -0.55 8.28 8.06 3fi0C1 THR 205 HA 0.04 0.19 0.72 -0.75 4.39 4.58 3fi0C1 THR 205 HB 0.05 0.02 0.10 -0.04 4.32 4.45 3fi0C1 THR 205 HG23 -0.05 -0.10 -0.07 -0.04 1.22 0.96 3fi0C1 LEU 206 H -0.07 0.26 0.11 -0.55 8.37 8.12 3fi0C1 LEU 206 HA -0.16 0.12 0.41 -0.75 4.35 3.97 3fi0C1 LEU 206 HB2 -0.13 -0.02 0.05 -0.04 1.64 1.49 3fi0C1 LEU 206 HB3 -0.18 0.08 0.04 -0.04 1.64 1.54 3fi0C1 LEU 206 HG -0.06 0.04 -0.05 -0.04 1.64 1.52 3fi0C1 LEU 206 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 3fi0C1 LEU 206 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 3fi0C1 LEU 207 H -0.10 -0.09 -0.43 -0.55 8.37 7.20 3fi0C1 LEU 207 HA -0.16 0.31 0.80 -0.75 4.35 4.54 3fi0C1 LEU 207 HB2 -0.14 -0.06 -0.03 -0.04 1.64 1.36 3fi0C1 LEU 207 HB3 -0.15 -0.00 0.08 -0.04 1.64 1.52 3fi0C1 LEU 207 HG -0.37 -0.07 -0.18 -0.04 1.64 0.98 3fi0C1 LEU 207 HD13 -0.50 0.00 -0.06 -0.04 0.93 0.34 3fi0C1 LEU 207 HD23 -0.76 0.06 -0.09 -0.04 0.89 0.06 3fi0C1 ASP 208 H -0.06 0.27 -0.34 -0.55 8.40 7.73 3fi0C1 ASP 208 HA -0.02 0.01 0.46 -0.75 4.63 4.33 3fi0C1 ASP 208 HB2 -0.04 0.21 0.09 -0.04 2.71 2.93 3fi0C1 ASP 208 HB3 -0.04 -0.05 -0.04 -0.04 2.70 2.53 3fi0C1 ASP 209 H -0.02 0.05 0.20 -0.55 8.40 8.08 3fi0C1 ASP 209 HA -0.02 0.27 0.62 -0.75 4.63 4.75 3fi0C1 ASP 209 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 3fi0C1 ASP 209 HB3 -0.00 0.16 0.11 -0.04 2.70 2.93 3fi0C1 ALA 210 H -0.02 0.25 0.15 -0.55 8.40 8.23 3fi0C1 ALA 210 HA -0.03 0.11 0.34 -0.75 4.34 4.00 3fi0C1 ALA 210 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 3fi0C1 LYS 211 H -0.02 0.03 -0.44 -0.55 8.42 7.44 3fi0C1 LYS 211 HA -0.02 0.14 0.59 -0.75 4.32 4.27 3fi0C1 LYS 211 HB2 -0.02 0.04 0.04 -0.04 1.87 1.90 3fi0C1 LYS 211 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 3fi0C1 LYS 211 HG2 -0.02 0.00 -0.17 -0.04 1.46 1.23 3fi0C1 LYS 211 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.20 3fi0C1 LYS 211 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3fi0C1 LYS 211 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3fi0C1 LYS 211 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3fi0C1 LYS 211 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3fi0C1 THR 212 H -0.03 0.26 -0.02 -0.55 8.28 7.94 3fi0C1 THR 212 HA -0.04 0.09 0.54 -0.75 4.39 4.24 3fi0C1 THR 212 HB -0.04 0.01 0.11 -0.04 4.32 4.36 3fi0C1 THR 212 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.15 3fi0C1 ILE 213 H -0.04 0.48 -0.14 -0.55 8.25 8.00 3fi0C1 ILE 213 HA -0.05 0.06 0.28 -0.75 4.18 3.71 3fi0C1 ILE 213 HB -0.05 0.03 -0.01 -0.04 1.89 1.82 3fi0C1 ILE 213 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 3fi0C1 ILE 213 HG13 -0.05 0.01 -0.34 -0.04 1.21 0.79 3fi0C1 ILE 213 HG23 -0.06 -0.00 -0.18 -0.04 0.93 0.64 3fi0C1 ILE 213 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.55 3fi0C1 GLU 214 H -0.04 0.38 -0.29 -0.55 8.60 8.10 3fi0C1 GLU 214 HA -0.05 0.03 0.39 -0.75 4.29 3.92 3fi0C1 GLU 214 HB2 -0.03 0.24 0.20 -0.04 2.09 2.45 3fi0C1 GLU 214 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 3fi0C1 GLU 214 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 3fi0C1 GLU 214 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 3fi0C1 LYS 215 H -0.03 0.47 -0.19 -0.55 8.42 8.11 3fi0C1 LYS 215 HA -0.02 0.00 0.39 -0.75 4.32 3.93 3fi0C1 LYS 215 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 3fi0C1 LYS 215 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 3fi0C1 LYS 215 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.36 3fi0C1 LYS 215 HG3 -0.02 0.63 0.26 -0.04 1.46 2.28 3fi0C1 LYS 215 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.51 3fi0C1 LYS 215 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 3fi0C1 LYS 215 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3fi0C1 LYS 215 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 3fi0C1 LYS 216 H -0.05 0.71 -0.16 -0.55 8.42 8.37 3fi0C1 LYS 216 HA -0.05 0.01 0.51 -0.75 4.32 4.02 3fi0C1 LYS 216 HB2 -0.06 0.27 0.13 -0.04 1.87 2.17 3fi0C1 LYS 216 HB3 -0.07 -0.02 -0.14 -0.04 1.79 1.52 3fi0C1 LYS 216 HG2 -0.11 0.01 0.10 -0.04 1.46 1.42 3fi0C1 LYS 216 HG3 -0.09 -0.10 0.03 -0.04 1.46 1.25 3fi0C1 LYS 216 HD2 -0.11 -0.13 -0.07 -0.04 1.69 1.34 3fi0C1 LYS 216 HD3 -0.20 0.12 -0.03 -0.04 1.68 1.52 3fi0C1 LYS 216 HE2 -0.18 -0.08 0.00 -0.04 2.99 2.70 3fi0C1 LYS 216 HE3 -0.11 -0.20 -0.02 -0.04 2.99 2.62 3fi0C1 ILE 217 H -0.05 0.39 -0.29 -0.55 8.25 7.75 3fi0C1 ILE 217 HA -0.04 0.09 0.55 -0.75 4.18 4.03 3fi0C1 ILE 217 HB -0.06 0.05 0.11 -0.04 1.89 1.95 3fi0C1 ILE 217 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 3fi0C1 ILE 217 HG13 -0.07 0.09 -0.06 -0.04 1.21 1.13 3fi0C1 ILE 217 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.68 3fi0C1 ILE 217 HD13 -0.09 -0.04 -0.17 -0.04 0.88 0.53 3fi0C1 LYS 218 H -0.03 0.41 -0.11 -0.55 8.42 8.14 3fi0C1 LYS 218 HA 0.00 0.00 0.43 -0.75 4.32 4.00 3fi0C1 LYS 218 HB2 -0.01 0.09 0.01 -0.04 1.87 1.92 3fi0C1 LYS 218 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 3fi0C1 LYS 218 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 3fi0C1 LYS 218 HG3 -0.02 0.44 0.09 -0.04 1.46 1.93 3fi0C1 LYS 218 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 3fi0C1 LYS 218 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 3fi0C1 LYS 218 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.87 3fi0C1 LYS 218 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3fi0C1 SER 219 H -0.02 0.24 -0.59 -0.55 8.46 7.54 3fi0C1 SER 219 HA -0.01 0.08 0.52 -0.75 4.49 4.33 3fi0C1 SER 219 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 3fi0C1 SER 219 HB3 -0.02 -0.10 0.02 -0.04 3.93 3.79 3fi0C1 SER 224 HA 0.05 -0.02 0.19 -0.75 4.49 3.95 3fi0C1 SER 224 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 3fi0C1 SER 224 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 3fi0C1 GLU 225 H 0.07 0.19 0.15 -0.55 8.60 8.46 3fi0C1 GLU 225 HA 0.00 0.09 0.25 -0.75 4.29 3.88 3fi0C1 GLU 225 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 3fi0C1 GLU 225 HB3 0.05 -0.06 0.16 -0.04 1.99 2.10 3fi0C1 GLU 225 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.11 3fi0C1 GLU 225 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 3fi0C1 GLY 226 H 0.05 0.04 0.07 -0.55 8.43 8.04 3fi0C1 GLY 226 HA2 -0.51 -0.05 0.21 -0.51 4.01 3.14 3fi0C1 GLY 226 HA3 -0.19 0.18 0.30 -0.51 4.01 3.80 3fi0C1 THR 227 H 0.06 0.04 0.05 -0.55 8.28 7.88 3fi0C1 THR 227 HA -0.05 0.26 0.59 -0.75 4.39 4.44 3fi0C1 THR 227 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 3fi0C1 THR 227 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 3fi0C1 ILE 228 H -0.01 0.26 0.16 -0.55 8.25 8.10 3fi0C1 ILE 228 HA -0.06 0.07 0.53 -0.75 4.18 3.97 3fi0C1 ILE 228 HB -0.05 0.12 0.28 -0.04 1.89 2.19 3fi0C1 ILE 228 HG12 -0.03 -0.09 -0.05 -0.04 1.49 1.28 3fi0C1 ILE 228 HG13 -0.02 0.21 0.07 -0.04 1.21 1.43 3fi0C1 ILE 228 HG23 -0.56 -0.02 -0.10 -0.04 0.93 0.21 3fi0C1 ILE 228 HD13 -0.36 -0.02 -0.21 -0.04 0.88 0.25 3fi0C1 ARG 229 H -0.02 0.40 0.22 -0.55 8.46 8.51 3fi0C1 ARG 229 HA 0.02 0.11 0.55 -0.75 4.34 4.27 3fi0C1 ARG 229 HB2 0.01 0.00 -0.14 -0.04 1.90 1.73 3fi0C1 ARG 229 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 3fi0C1 ARG 229 HG2 0.01 0.34 -0.21 -0.04 1.67 1.76 3fi0C1 ARG 229 HG3 0.00 -0.13 -0.68 -0.04 1.67 0.82 3fi0C1 ARG 229 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 3fi0C1 ARG 229 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 3fi0C1 TYR 230 H 0.13 0.18 0.02 -0.55 8.29 8.07 3fi0C1 TYR 230 HA -0.02 0.16 0.16 -0.75 4.56 4.10 3fi0C1 TYR 230 HB2 -0.01 -0.01 -0.05 -0.04 3.06 2.96 3fi0C1 TYR 230 HB3 -0.00 -0.00 0.06 -0.04 2.98 3.00 3fi0C1 TYR 230 HD2 0.01 -0.04 0.02 -0.04 7.15 7.09 3fi0C1 TYR 230 HE2 0.01 0.11 -0.01 -0.04 6.85 6.92 3fi0C1 GLY 237 HA2 -0.03 0.11 0.30 -0.51 4.01 3.88 3fi0C1 GLY 237 HA3 -0.05 0.09 0.18 -0.51 4.01 3.72 3fi0C1 ILE 238 H -0.12 0.22 0.16 -0.55 8.25 7.97 3fi0C1 ILE 238 HA -0.11 0.08 0.53 -0.75 4.18 3.94 3fi0C1 ILE 238 HB -0.14 0.04 0.21 -0.04 1.89 1.96 3fi0C1 ILE 238 HG12 -0.65 0.02 0.07 -0.04 1.49 0.89 3fi0C1 ILE 238 HG13 -0.45 0.03 0.02 -0.04 1.21 0.76 3fi0C1 ILE 238 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.66 3fi0C1 ILE 238 HD13 -0.52 -0.00 0.03 -0.04 0.88 0.34 3fi0C1 SER 239 H -0.05 0.23 -0.25 -0.55 8.46 7.85 3fi0C1 SER 239 HA 0.15 0.03 0.33 -0.75 4.49 4.24 3fi0C1 SER 239 HB2 -0.19 0.13 -1.12 -0.04 3.95 2.73 3fi0C1 SER 239 HB3 -0.45 0.01 -0.21 -0.04 3.93 3.24 3fi0C1 ASN 240 H 0.02 0.18 -0.11 -0.55 8.53 8.07 3fi0C1 ASN 240 HA 0.09 0.12 0.67 -0.75 4.76 4.89 3fi0C1 ASN 240 HB2 0.02 0.05 0.18 -0.04 2.88 3.10 3fi0C1 ASN 240 HB3 0.03 0.14 0.07 -0.04 2.79 2.99 3fi0C1 ASN 240 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 3fi0C1 ASN 240 HD22 0.02 0.05 -0.11 -0.04 7.74 7.67 3fi0C1 LEU 241 H 0.08 0.35 -0.40 -0.55 8.37 7.86 3fi0C1 LEU 241 HA 0.10 0.04 0.25 -0.75 4.35 3.98 3fi0C1 LEU 241 HB2 0.19 0.15 0.20 -0.04 1.64 2.15 3fi0C1 LEU 241 HB3 0.48 -0.07 -0.06 -0.04 1.64 1.95 3fi0C1 LEU 241 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 3fi0C1 LEU 241 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 3fi0C1 LEU 241 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 3fi0C1 LEU 242 H 0.21 0.40 -0.10 -0.55 8.37 8.33 3fi0C1 LEU 242 HA 0.34 0.02 0.43 -0.75 4.35 4.39 3fi0C1 LEU 242 HB2 0.24 0.06 0.08 -0.04 1.64 1.97 3fi0C1 LEU 242 HB3 0.10 -0.07 -0.09 -0.04 1.64 1.55 3fi0C1 LEU 242 HG 0.05 0.10 -0.06 -0.04 1.64 1.68 3fi0C1 LEU 242 HD13 0.07 -0.02 -0.29 -0.04 0.93 0.64 3fi0C1 LEU 242 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 3fi0C1 ASN 243 H 0.18 0.47 -0.25 -0.55 8.53 8.39 3fi0C1 ASN 243 HA 0.04 -0.03 0.43 -0.75 4.76 4.44 3fi0C1 ASN 243 HB2 0.13 0.14 0.20 -0.04 2.88 3.32 3fi0C1 ASN 243 HB3 0.08 0.01 -0.09 -0.04 2.79 2.75 3fi0C1 ASN 243 HD21 0.21 -0.06 -0.00 -0.04 7.03 7.14 3fi0C1 ASN 243 HD22 0.14 0.09 0.03 -0.04 7.74 7.96 3fi0C1 ILE 244 H 0.11 0.63 -0.22 -0.55 8.25 8.22 3fi0C1 ILE 244 HA 0.07 0.03 0.32 -0.75 4.18 3.84 3fi0C1 ILE 244 HB 0.05 0.06 0.08 -0.04 1.89 2.04 3fi0C1 ILE 244 HG12 0.06 -0.08 -0.06 -0.04 1.49 1.37 3fi0C1 ILE 244 HG13 0.07 0.53 0.03 -0.04 1.21 1.80 3fi0C1 ILE 244 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 3fi0C1 ILE 244 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.71 3fi0C1 TYR 245 H 0.20 0.74 -0.08 -0.55 8.29 8.59 3fi0C1 TYR 245 HA -0.02 -0.02 0.35 -0.75 4.56 4.12 3fi0C1 TYR 245 HB2 -0.05 0.22 0.14 -0.04 3.06 3.32 3fi0C1 TYR 245 HB3 0.10 -0.02 0.12 -0.04 2.98 3.15 3fi0C1 TYR 245 HD2 -0.53 -0.01 -0.15 -0.04 7.15 6.42 3fi0C1 TYR 245 HE2 -0.23 0.00 -0.06 -0.04 6.85 6.53 3fi0C1 SER 246 H 0.18 0.88 -0.08 -0.55 8.46 8.90 3fi0C1 SER 246 HA 0.11 -0.08 0.29 -0.75 4.49 4.05 3fi0C1 SER 246 HB2 0.01 -0.15 -0.17 -0.04 3.95 3.60 3fi0C1 SER 246 HB3 0.05 0.28 0.05 -0.04 3.93 4.26 3fi0C1 THR 247 H 0.07 0.49 -0.22 -0.55 8.28 8.07 3fi0C1 THR 247 HA 0.02 0.08 0.57 -0.75 4.39 4.30 3fi0C1 THR 247 HB -0.01 -0.00 0.04 -0.04 4.32 4.30 3fi0C1 THR 247 HG23 0.01 0.12 0.04 -0.04 1.22 1.35 3fi0C1 LEU 248 H 0.08 0.42 -0.08 -0.55 8.37 8.24 3fi0C1 LEU 248 HA 0.07 0.07 0.48 -0.75 4.35 4.22 3fi0C1 LEU 248 HB2 0.05 0.17 0.14 -0.04 1.64 1.96 3fi0C1 LEU 248 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.51 3fi0C1 LEU 248 HG 0.08 0.10 0.05 -0.04 1.64 1.83 3fi0C1 LEU 248 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.81 3fi0C1 LEU 248 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.01 3fi0C1 SER 249 H 0.12 0.40 -0.16 -0.55 8.46 8.28 3fi0C1 SER 249 HA 0.08 0.16 0.77 -0.75 4.49 4.74 3fi0C1 SER 249 HB2 0.17 -0.07 0.06 -0.04 3.95 4.06 3fi0C1 SER 249 HB3 0.22 -0.01 0.05 -0.04 3.93 4.15 3fi0C1 GLY 250 H 0.06 0.25 -0.36 -0.55 8.43 7.84 3fi0C1 GLY 250 HA2 0.02 0.06 0.32 -0.51 4.01 3.91 3fi0C1 GLY 250 HA3 0.03 0.05 0.47 -0.51 4.01 4.05 3fi0C1 GLN 251 H 0.07 -0.01 -0.35 -0.55 8.47 7.63 3fi0C1 GLN 251 HA 0.02 0.11 0.64 -0.75 4.36 4.37 3fi0C1 GLN 251 HB2 0.00 -0.01 -0.17 -0.04 2.15 1.93 3fi0C1 GLN 251 HB3 0.01 -0.05 0.03 -0.04 2.02 1.98 3fi0C1 GLN 251 HG2 0.07 0.13 -0.18 -0.04 2.40 2.37 3fi0C1 GLN 251 HG3 0.10 -0.01 -0.13 -0.04 2.39 2.31 3fi0C1 GLN 251 HE21 0.12 -0.02 -0.07 -0.04 6.97 6.96 3fi0C1 GLN 251 HE22 0.25 0.02 -0.09 -0.04 7.69 7.83 3fi0C1 SER 252 H -0.00 0.06 0.14 -0.55 8.46 8.11 3fi0C1 SER 252 HA -0.02 0.33 0.79 -0.75 4.49 4.84 3fi0C1 SER 252 HB2 -0.03 0.08 0.11 -0.04 3.95 4.07 3fi0C1 SER 252 HB3 -0.01 0.13 0.08 -0.04 3.93 4.09 3fi0C1 ILE 253 H -0.06 0.27 0.13 -0.55 8.25 8.03 3fi0C1 ILE 253 HA -0.03 0.12 0.36 -0.75 4.18 3.88 3fi0C1 ILE 253 HB -0.15 -0.01 0.09 -0.04 1.89 1.78 3fi0C1 ILE 253 HG12 -0.09 0.04 -0.03 -0.04 1.49 1.38 3fi0C1 ILE 253 HG13 -0.21 0.06 0.03 -0.04 1.21 1.05 3fi0C1 ILE 253 HG23 -0.09 0.01 -0.09 -0.04 0.93 0.71 3fi0C1 ILE 253 HD13 -0.36 0.01 -0.15 -0.04 0.88 0.34 3fi0C1 GLU 254 H -0.04 0.14 -0.11 -0.55 8.60 8.05 3fi0C1 GLU 254 HA -0.00 0.09 0.40 -0.75 4.29 4.02 3fi0C1 GLU 254 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 3fi0C1 GLU 254 HB3 -0.01 0.05 0.01 -0.04 1.99 2.01 3fi0C1 GLU 254 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 3fi0C1 GLU 254 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 3fi0C1 GLU 255 H -0.01 0.03 -0.38 -0.55 8.60 7.69 3fi0C1 GLU 255 HA -0.01 0.06 0.43 -0.75 4.29 4.02 3fi0C1 GLU 255 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 3fi0C1 GLU 255 HB3 -0.01 0.08 0.15 -0.04 1.99 2.17 3fi0C1 GLU 255 HG2 -0.01 0.05 -0.17 -0.04 2.34 2.17 3fi0C1 GLU 255 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.34 3fi0C1 LEU 256 H -0.01 0.35 -0.25 -0.55 8.37 7.91 3fi0C1 LEU 256 HA 0.04 0.08 0.51 -0.75 4.35 4.22 3fi0C1 LEU 256 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 3fi0C1 LEU 256 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.54 3fi0C1 LEU 256 HG -0.06 0.05 -0.24 -0.04 1.64 1.35 3fi0C1 LEU 256 HD13 -0.13 -0.01 -0.22 -0.04 0.93 0.53 3fi0C1 LEU 256 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.49 3fi0C1 GLU 257 H 0.02 0.55 -0.07 -0.55 8.60 8.55 3fi0C1 GLU 257 HA 0.04 0.16 0.57 -0.75 4.29 4.30 3fi0C1 GLU 257 HB2 0.01 0.00 0.19 -0.04 2.09 2.25 3fi0C1 GLU 257 HB3 0.02 -0.00 0.05 -0.04 1.99 2.01 3fi0C1 GLU 257 HG2 0.01 0.14 0.05 -0.04 2.34 2.50 3fi0C1 GLU 257 HG3 0.01 0.11 0.02 -0.04 2.34 2.44 3fi0C1 ARG 258 H 0.01 0.55 0.03 -0.55 8.46 8.49 3fi0C1 ARG 258 HA -0.00 -0.02 0.49 -0.75 4.34 4.06 3fi0C1 ARG 258 HB2 -0.01 0.15 0.20 -0.04 1.90 2.20 3fi0C1 ARG 258 HB3 -0.02 0.08 -0.04 -0.04 1.80 1.78 3fi0C1 ARG 258 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 3fi0C1 ARG 258 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 3fi0C1 ARG 258 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 3fi0C1 ARG 258 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3fi0C1 GLN 259 H -0.00 0.18 -0.76 -0.55 8.47 7.35 3fi0C1 GLN 259 HA -0.12 -0.01 0.10 -0.75 4.36 3.58 3fi0C1 GLN 259 HB2 -0.09 0.15 0.13 -0.04 2.15 2.29 3fi0C1 GLN 259 HB3 -0.15 0.10 0.10 -0.04 2.02 2.02 3fi0C1 GLN 259 HG2 -0.72 -0.03 -0.06 -0.04 2.40 1.55 3fi0C1 GLN 259 HG3 -0.23 -0.04 0.08 -0.04 2.39 2.15 3fi0C1 GLN 259 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 3fi0C1 GLN 259 HE22 -0.19 -0.03 -0.04 -0.04 7.69 7.39 3fi0C1 TYR 260 H 0.09 0.38 -0.47 -0.55 8.29 7.73 3fi0C1 TYR 260 HA 0.03 0.12 0.84 -0.75 4.56 4.80 3fi0C1 TYR 260 HB2 -0.05 0.15 0.17 -0.04 3.06 3.29 3fi0C1 TYR 260 HB3 -0.00 -0.09 0.19 -0.04 2.98 3.03 3fi0C1 TYR 260 HD2 0.09 0.17 0.01 -0.04 7.15 7.38 3fi0C1 TYR 260 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.71 3fi0C1 GLU 261 H 0.01 0.31 -0.17 -0.55 8.60 8.20 3fi0C1 GLU 261 HA 0.03 0.08 0.68 -0.75 4.29 4.32 3fi0C1 GLU 261 HB2 0.00 -0.02 0.17 -0.04 2.09 2.21 3fi0C1 GLU 261 HB3 0.00 -0.07 0.05 -0.04 1.99 1.94 3fi0C1 GLU 261 HG2 0.02 0.31 0.02 -0.04 2.34 2.64 3fi0C1 GLU 261 HG3 -0.00 0.27 0.18 -0.04 2.34 2.75 3fi0C1 GLY 262 H 0.01 0.18 0.25 -0.55 8.43 8.33 3fi0C1 GLY 262 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 3fi0C1 GLY 262 HA3 0.00 0.07 0.64 -0.51 4.01 4.22 3fi0C1 LYS 263 H 0.06 0.07 -0.95 -0.55 8.42 7.05 3fi0C1 LYS 263 HA 0.06 0.01 0.69 -0.75 4.32 4.33 3fi0C1 LYS 263 HB2 0.26 0.12 -0.00 -0.04 1.87 2.21 3fi0C1 LYS 263 HB3 0.26 -0.08 0.07 -0.04 1.79 2.00 3fi0C1 LYS 263 HG2 0.11 -0.12 -0.22 -0.04 1.46 1.19 3fi0C1 LYS 263 HG3 0.18 0.06 0.04 -0.04 1.46 1.70 3fi0C1 LYS 263 HD2 0.08 -0.05 -0.03 -0.04 1.69 1.64 3fi0C1 LYS 263 HD3 0.04 0.08 -0.28 -0.04 1.68 1.48 3fi0C1 LYS 263 HE2 -0.01 0.11 0.02 -0.04 2.99 3.06 3fi0C1 LYS 263 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 3fi0C1 GLY 264 H 0.04 0.00 0.13 -0.55 8.43 8.06 3fi0C1 GLY 264 HA2 -0.21 0.41 0.82 -0.51 4.01 4.52 3fi0C1 GLY 264 HA3 -0.09 -0.04 0.40 -0.51 4.01 3.76 3fi0C1 TYR 265 H -0.23 0.20 0.14 -0.55 8.29 7.85 3fi0C1 TYR 265 HA 0.10 0.13 0.45 -0.75 4.56 4.49 3fi0C1 TYR 265 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 3fi0C1 TYR 265 HB3 0.08 0.09 0.06 -0.04 2.98 3.16 3fi0C1 TYR 265 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.02 3fi0C1 TYR 265 HE2 -0.06 0.07 -0.16 -0.04 6.85 6.66 3fi0C1 GLY 266 H 0.11 0.07 -0.08 -0.55 8.43 7.98 3fi0C1 GLY 266 HA2 0.09 0.15 0.34 -0.51 4.01 4.08 3fi0C1 GLY 266 HA3 0.08 0.05 0.29 -0.51 4.01 3.92 3fi0C1 VAL 267 H 0.12 0.10 -0.15 -0.55 8.24 7.76 3fi0C1 VAL 267 HA 0.10 0.08 0.43 -0.75 4.13 3.99 3fi0C1 VAL 267 HB 0.24 0.07 -0.08 -0.04 2.12 2.31 3fi0C1 VAL 267 HG13 0.09 0.01 0.02 -0.04 0.97 1.05 3fi0C1 VAL 267 HG23 0.18 0.02 0.04 -0.04 0.95 1.14 3fi0C1 PHE 268 H 0.26 0.24 -0.26 -0.55 8.34 8.03 3fi0C1 PHE 268 HA -0.18 0.05 0.39 -0.75 4.62 4.13 3fi0C1 PHE 268 HB2 -0.23 0.10 0.07 -0.04 3.15 3.05 3fi0C1 PHE 268 HB3 0.01 0.03 0.14 -0.04 3.06 3.19 3fi0C1 PHE 268 HD2 -0.93 0.02 -0.06 -0.04 7.28 6.27 3fi0C1 PHE 268 HE2 -0.26 0.00 -0.10 -0.04 7.38 6.99 3fi0C1 PHE 268 HZ 0.04 -0.03 -0.26 -0.04 7.32 7.03 3fi0C1 LYS 269 H 0.15 0.80 -0.11 -0.55 8.42 8.70 3fi0C1 LYS 269 HA -0.15 0.02 0.35 -0.75 4.32 3.78 3fi0C1 LYS 269 HB2 0.07 0.14 0.14 -0.04 1.87 2.18 3fi0C1 LYS 269 HB3 -0.00 -0.04 -0.12 -0.04 1.79 1.59 3fi0C1 LYS 269 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 3fi0C1 LYS 269 HG3 0.15 -0.06 0.05 -0.04 1.46 1.55 3fi0C1 LYS 269 HD2 0.10 -0.14 -0.08 -0.04 1.69 1.53 3fi0C1 LYS 269 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 3fi0C1 LYS 269 HE2 -0.00 0.38 0.06 -0.04 2.99 3.39 3fi0C1 LYS 269 HE3 -0.01 -0.13 -0.00 -0.04 2.99 2.81 3fi0C1 ALA 270 H 0.03 0.38 -0.24 -0.55 8.40 8.02 3fi0C1 ALA 270 HA -0.03 0.03 0.48 -0.75 4.34 4.07 3fi0C1 ALA 270 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 3fi0C1 ASP 271 H -0.01 0.54 -0.21 -0.55 8.40 8.16 3fi0C1 ASP 271 HA -0.00 0.03 0.47 -0.75 4.63 4.37 3fi0C1 ASP 271 HB2 0.12 0.16 0.21 -0.04 2.71 3.16 3fi0C1 ASP 271 HB3 0.21 -0.03 -0.07 -0.04 2.70 2.77 3fi0C1 LEU 272 H -0.35 0.64 -0.02 -0.55 8.37 8.10 3fi0C1 LEU 272 HA -0.87 0.03 0.46 -0.75 4.35 3.21 3fi0C1 LEU 272 HB2 -0.80 0.03 0.08 -0.04 1.64 0.91 3fi0C1 LEU 272 HB3 -0.40 0.09 0.13 -0.04 1.64 1.41 3fi0C1 LEU 272 HG -0.23 -0.00 -0.23 -0.04 1.64 1.13 3fi0C1 LEU 272 HD13 -0.36 -0.04 -0.02 -0.04 0.93 0.48 3fi0C1 LEU 272 HD23 -0.16 0.01 -0.03 -0.04 0.89 0.67 3fi0C1 ALA 273 H -0.17 0.52 -0.30 -0.55 8.40 7.90 3fi0C1 ALA 273 HA -0.12 0.03 0.35 -0.75 4.34 3.84 3fi0C1 ALA 273 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 3fi0C1 GLN 274 H -0.13 0.32 -0.58 -0.55 8.47 7.53 3fi0C1 GLN 274 HA -0.06 0.03 0.62 -0.75 4.36 4.20 3fi0C1 GLN 274 HB2 -0.06 0.20 0.14 -0.04 2.15 2.39 3fi0C1 GLN 274 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.94 3fi0C1 GLN 274 HG2 -0.04 0.20 0.05 -0.04 2.40 2.57 3fi0C1 GLN 274 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 3fi0C1 GLN 274 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 3fi0C1 GLN 274 HE22 -0.03 0.04 -0.07 -0.04 7.69 7.59 3fi0C1 VAL 275 H -0.21 0.33 -0.11 -0.55 8.24 7.71 3fi0C1 VAL 275 HA -0.07 0.09 0.58 -0.75 4.13 3.98 3fi0C1 VAL 275 HB -0.07 0.03 0.04 -0.04 2.12 2.08 3fi0C1 VAL 275 HG13 -0.39 -0.00 0.07 -0.04 0.97 0.60 3fi0C1 VAL 275 HG23 -0.19 0.03 -0.14 -0.04 0.95 0.60 3fi0C1 VAL 276 H -0.14 0.43 -0.22 -0.55 8.24 7.76 3fi0C1 VAL 276 HA -0.06 0.10 0.41 -0.75 4.13 3.83 3fi0C1 VAL 276 HB -0.09 0.06 0.06 -0.04 2.12 2.10 3fi0C1 VAL 276 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 3fi0C1 VAL 276 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.81 3fi0C1 ILE 277 H -0.07 0.43 -0.17 -0.55 8.25 7.88 3fi0C1 ILE 277 HA -0.06 -0.01 0.33 -0.75 4.18 3.69 3fi0C1 ILE 277 HB -0.05 0.08 0.21 -0.04 1.89 2.09 3fi0C1 ILE 277 HG12 -0.04 -0.17 0.07 -0.04 1.49 1.31 3fi0C1 ILE 277 HG13 -0.06 0.06 0.10 -0.04 1.21 1.28 3fi0C1 ILE 277 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3fi0C1 ILE 277 HD13 -0.04 0.02 0.03 -0.04 0.88 0.84 3fi0C1 GLU 278 H -0.05 0.54 -0.30 -0.55 8.60 8.25 3fi0C1 GLU 278 HA -0.02 -0.06 0.35 -0.75 4.29 3.81 3fi0C1 GLU 278 HB2 -0.03 0.09 0.23 -0.04 2.09 2.34 3fi0C1 GLU 278 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 3fi0C1 GLU 278 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 3fi0C1 GLU 278 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 3fi0C1 THR 279 H -0.04 0.32 -0.48 -0.55 8.28 7.54 3fi0C1 THR 279 HA 0.00 0.06 0.51 -0.75 4.39 4.21 3fi0C1 THR 279 HB -0.06 0.01 0.17 -0.04 4.32 4.39 3fi0C1 THR 279 HG23 0.11 -0.02 -0.02 -0.04 1.22 1.25 3fi0C1 LEU 280 H -0.10 0.59 0.06 -0.55 8.37 8.37 3fi0C1 LEU 280 HA -0.20 0.07 0.60 -0.75 4.35 4.07 3fi0C1 LEU 280 HB2 -0.10 0.01 0.02 -0.04 1.64 1.53 3fi0C1 LEU 280 HB3 -0.12 0.06 0.05 -0.04 1.64 1.59 3fi0C1 LEU 280 HG -0.14 0.06 -0.03 -0.04 1.64 1.48 3fi0C1 LEU 280 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 3fi0C1 LEU 280 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 3fi0C1 ARG 281 H -0.05 0.41 -0.33 -0.55 8.46 7.95 3fi0C1 ARG 281 HA -0.02 -0.02 0.54 -0.75 4.34 4.09 3fi0C1 ARG 281 HB2 -0.02 -0.13 0.08 -0.04 1.90 1.79 3fi0C1 ARG 281 HB3 -0.02 0.32 0.15 -0.04 1.80 2.21 3fi0C1 ARG 281 HG2 -0.00 0.10 -0.04 -0.04 1.67 1.68 3fi0C1 ARG 281 HG3 0.00 -0.10 -0.32 -0.04 1.67 1.21 3fi0C1 ARG 281 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 3fi0C1 ARG 281 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.09 3fi0C1 PRO 282 HA 0.03 0.00 0.49 -0.51 4.44 4.45 3fi0C1 PRO 282 HB2 0.03 0.09 -0.01 -0.04 2.28 2.36 3fi0C1 PRO 282 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 3fi0C1 PRO 282 HG2 0.01 0.22 0.14 -0.04 2.03 2.36 3fi0C1 PRO 282 HG3 0.02 0.06 0.15 -0.04 2.03 2.21 3fi0C1 PRO 282 HD2 -0.02 0.04 -0.12 -0.04 3.68 3.54 3fi0C1 PRO 282 HD3 0.00 0.10 0.15 -0.04 3.65 3.85 3fi0C1 ILE 283 H -0.02 0.28 -0.32 -0.55 8.25 7.65 3fi0C1 ILE 283 HA 0.04 0.18 0.36 -0.75 4.18 4.01 3fi0C1 ILE 283 HB -0.10 0.11 0.14 -0.04 1.89 2.00 3fi0C1 ILE 283 HG12 0.01 0.08 0.05 -0.04 1.49 1.58 3fi0C1 ILE 283 HG13 -0.04 0.11 0.14 -0.04 1.21 1.38 3fi0C1 ILE 283 HG23 -0.07 -0.03 -0.17 -0.04 0.93 0.62 3fi0C1 ILE 283 HD13 -0.26 -0.03 0.02 -0.04 0.88 0.57 3fi0C1 GLN 284 H -0.01 0.49 -0.20 -0.55 8.47 8.20 3fi0C1 GLN 284 HA 0.02 0.01 0.47 -0.75 4.36 4.10 3fi0C1 GLN 284 HB2 0.02 0.10 0.20 -0.04 2.15 2.44 3fi0C1 GLN 284 HB3 0.12 -0.11 0.00 -0.04 2.02 1.99 3fi0C1 GLN 284 HG2 -0.07 -0.13 0.06 -0.04 2.40 2.23 3fi0C1 GLN 284 HG3 -0.08 0.20 0.13 -0.04 2.39 2.59 3fi0C1 GLN 284 HE21 -0.05 0.10 -0.12 -0.04 6.97 6.86 3fi0C1 GLN 284 HE22 -0.09 0.22 -0.08 -0.04 7.69 7.70 3fi0C1 GLU 285 H 0.04 0.48 -0.16 -0.55 8.60 8.42 3fi0C1 GLU 285 HA -0.00 -0.03 0.44 -0.75 4.29 3.94 3fi0C1 GLU 285 HB2 0.03 0.15 0.26 -0.04 2.09 2.49 3fi0C1 GLU 285 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 3fi0C1 GLU 285 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 3fi0C1 GLU 285 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.31 3fi0C1 ARG 286 H 0.07 0.55 -0.12 -0.55 8.46 8.41 3fi0C1 ARG 286 HA 0.09 -0.04 0.45 -0.75 4.34 4.09 3fi0C1 ARG 286 HB2 0.17 0.20 0.19 -0.04 1.90 2.43 3fi0C1 ARG 286 HB3 0.31 -0.05 0.04 -0.04 1.80 2.06 3fi0C1 ARG 286 HG2 0.12 -0.11 0.04 -0.04 1.67 1.68 3fi0C1 ARG 286 HG3 0.10 0.05 0.09 -0.04 1.67 1.88 3fi0C1 ARG 286 HD2 0.17 0.23 0.08 -0.04 3.22 3.66 3fi0C1 ARG 286 HD3 0.14 -0.08 0.01 -0.04 3.22 3.25 3fi0C1 TYR 287 H 0.18 0.50 -0.15 -0.55 8.29 8.27 3fi0C1 TYR 287 HA 0.13 0.07 0.42 -0.75 4.56 4.43 3fi0C1 TYR 287 HB2 -0.05 0.05 0.10 -0.04 3.06 3.12 3fi0C1 TYR 287 HB3 -0.18 0.10 0.19 -0.04 2.98 3.05 3fi0C1 TYR 287 HD2 -0.44 0.04 -0.21 -0.04 7.15 6.50 3fi0C1 TYR 287 HE2 -0.13 0.04 -0.01 -0.04 6.85 6.71 3fi0C1 HIS 288 H 0.01 0.48 -0.29 -0.55 8.41 8.07 3fi0C1 HIS 288 HA -0.17 0.03 0.49 -0.75 4.63 4.22 3fi0C1 HIS 288 HB2 -0.16 0.16 0.18 -0.04 3.26 3.40 3fi0C1 HIS 288 HB3 -0.10 -0.07 0.03 -0.04 3.20 3.02 3fi0C1 HIS 288 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 3fi0C1 HIS 288 HE1 0.07 -0.05 -0.02 -0.04 7.75 7.71 3fi0C1 HIS 289 H -0.13 0.33 -0.08 -0.55 8.41 7.99 3fi0C1 HIS 289 HA -0.06 0.00 0.44 -0.75 4.63 4.25 3fi0C1 HIS 289 HB2 -0.21 0.10 0.15 -0.04 3.26 3.26 3fi0C1 HIS 289 HB3 -0.26 -0.10 0.03 -0.04 3.20 2.83 3fi0C1 HIS 289 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.85 3fi0C1 HIS 289 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.60 3fi0C1 TRP 290 H 0.11 0.55 -0.26 -0.55 7.97 7.81 3fi0C1 TRP 290 HA -0.01 -0.10 0.32 -0.75 4.62 4.07 3fi0C1 TRP 290 HB2 -0.11 0.27 0.21 -0.04 3.23 3.56 3fi0C1 TRP 290 HB3 -0.08 -0.13 0.17 -0.04 3.23 3.15 3fi0C1 TRP 290 HD1 0.02 0.10 -0.19 -0.04 7.22 7.11 3fi0C1 TRP 290 HE1 0.02 0.12 -0.21 -0.04 10.20 10.09 3fi0C1 TRP 290 HE3 -0.01 -0.09 0.01 -0.04 7.59 7.46 3fi0C1 TRP 290 HZ2 0.01 0.06 -0.03 -0.04 7.44 7.45 3fi0C1 TRP 290 HZ3 0.00 -0.12 -0.41 -0.04 7.13 6.56 3fi0C1 TRP 290 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 3fi0C1 GLU 292 HA 0.02 -0.12 0.33 -0.75 4.29 3.76 3fi0C1 GLU 292 HB2 0.02 -0.12 0.15 -0.04 2.09 2.10 3fi0C1 GLU 292 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 3fi0C1 GLU 292 HG2 0.05 0.26 0.14 -0.04 2.34 2.75 3fi0C1 GLU 292 HG3 0.03 -0.11 -0.10 -0.04 2.34 2.12 3fi0C1 SER 293 H 0.05 0.45 -1.60 -0.55 8.46 6.81 3fi0C1 SER 293 HA -0.01 0.06 0.80 -0.75 4.49 4.59 3fi0C1 SER 293 HB2 -0.12 0.09 0.11 -0.04 3.95 3.99 3fi0C1 SER 293 HB3 -0.03 0.19 0.18 -0.04 3.93 4.23 3fi0C1 GLU 294 H 0.01 0.19 0.20 -0.55 8.60 8.46 3fi0C1 GLU 294 HA 0.06 0.19 0.86 -0.75 4.29 4.65 3fi0C1 GLU 294 HB2 0.03 -0.02 0.19 -0.04 2.09 2.24 3fi0C1 GLU 294 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 3fi0C1 GLU 294 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 3fi0C1 GLU 294 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 3fi0C1 GLU 295 H 0.07 0.16 -0.10 -0.55 8.60 8.18 3fi0C1 GLU 295 HA 0.11 0.11 0.55 -0.75 4.29 4.31 3fi0C1 GLU 295 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.15 3fi0C1 GLU 295 HB3 0.06 0.09 0.03 -0.04 1.99 2.13 3fi0C1 GLU 295 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 3fi0C1 GLU 295 HG3 0.40 0.03 -0.04 -0.04 2.34 2.69 3fi0C1 LEU 296 H 0.26 0.19 -0.35 -0.55 8.37 7.92 3fi0C1 LEU 296 HA 0.21 0.10 0.39 -0.75 4.35 4.30 3fi0C1 LEU 296 HB2 0.38 0.23 0.18 -0.04 1.64 2.39 3fi0C1 LEU 296 HB3 0.14 0.04 0.18 -0.04 1.64 1.96 3fi0C1 LEU 296 HG 0.01 -0.09 -0.23 -0.04 1.64 1.29 3fi0C1 LEU 296 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 3fi0C1 LEU 296 HD23 0.03 0.04 0.03 -0.04 0.89 0.95 3fi0C1 ASP 297 H 0.08 0.19 -0.10 -0.55 8.40 8.02 3fi0C1 ASP 297 HA 0.02 0.05 0.39 -0.75 4.63 4.34 3fi0C1 ASP 297 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 3fi0C1 ASP 297 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 3fi0C1 ARG 298 H 0.08 0.18 -0.71 -0.55 8.46 7.46 3fi0C1 ARG 298 HA 0.04 0.04 0.55 -0.75 4.34 4.22 3fi0C1 ARG 298 HB2 0.08 0.07 0.19 -0.04 1.90 2.20 3fi0C1 ARG 298 HB3 0.08 0.06 -0.02 -0.04 1.80 1.88 3fi0C1 ARG 298 HG2 0.04 -0.00 0.04 -0.04 1.67 1.71 3fi0C1 ARG 298 HG3 0.04 -0.04 0.08 -0.04 1.67 1.71 3fi0C1 ARG 298 HD2 0.03 -0.03 0.02 -0.04 3.22 3.19 3fi0C1 ARG 298 HD3 0.04 0.06 0.04 -0.04 3.22 3.31 3fi0C1 VAL 299 H 0.08 0.48 -0.04 -0.55 8.24 8.21 3fi0C1 VAL 299 HA 0.04 0.05 0.60 -0.75 4.13 4.07 3fi0C1 VAL 299 HB -0.08 0.11 0.23 -0.04 2.12 2.33 3fi0C1 VAL 299 HG13 -0.11 0.01 0.00 -0.04 0.97 0.83 3fi0C1 VAL 299 HG23 0.11 0.09 0.08 -0.04 0.95 1.19 3fi0C1 LEU 300 H 0.00 0.38 -0.14 -0.55 8.37 8.07 3fi0C1 LEU 300 HA 0.02 0.27 0.58 -0.75 4.35 4.46 3fi0C1 LEU 300 HB2 0.00 0.09 0.10 -0.04 1.64 1.80 3fi0C1 LEU 300 HB3 0.01 -0.11 0.04 -0.04 1.64 1.55 3fi0C1 LEU 300 HG -0.06 0.06 0.01 -0.04 1.64 1.61 3fi0C1 LEU 300 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3fi0C1 LEU 300 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 3fi0C1 ASP 301 H 0.03 0.29 -0.27 -0.55 8.40 7.90 3fi0C1 ASP 301 HA 0.03 0.03 0.52 -0.75 4.63 4.45 3fi0C1 ASP 301 HB2 0.03 0.11 0.25 -0.04 2.71 3.06 3fi0C1 ASP 301 HB3 0.03 -0.02 0.02 -0.04 2.70 2.68 3fi0C1 GLU 302 H 0.03 0.47 -0.10 -0.55 8.60 8.45 3fi0C1 GLU 302 HA 0.02 -0.01 0.43 -0.75 4.29 3.98 3fi0C1 GLU 302 HB2 0.03 0.16 0.27 -0.04 2.09 2.51 3fi0C1 GLU 302 HB3 0.02 0.05 0.05 -0.04 1.99 2.06 3fi0C1 GLU 302 HG2 0.02 -0.09 0.09 -0.04 2.34 2.33 3fi0C1 GLU 302 HG3 0.03 0.07 0.11 -0.04 2.34 2.51 3fi0C1 GLY 303 H 0.03 0.48 -0.16 -0.55 8.43 8.24 3fi0C1 GLY 303 HA2 0.01 0.01 0.36 -0.51 4.01 3.89 3fi0C1 GLY 303 HA3 0.08 0.30 0.28 -0.51 4.01 4.16 3fi0C1 ALA 304 H 0.06 0.57 -0.14 -0.55 8.40 8.35 3fi0C1 ALA 304 HA 0.02 -0.00 0.50 -0.75 4.34 4.10 3fi0C1 ALA 304 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 3fi0C1 GLU 305 H 0.01 0.44 -0.28 -0.55 8.60 8.23 3fi0C1 GLU 305 HA 0.01 0.03 0.56 -0.75 4.29 4.14 3fi0C1 GLU 305 HB2 0.02 0.22 0.25 -0.04 2.09 2.53 3fi0C1 GLU 305 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 3fi0C1 GLU 305 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 3fi0C1 GLU 305 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 3fi0C1 LYS 306 H -0.01 0.65 0.07 -0.55 8.42 8.58 3fi0C1 LYS 306 HA 0.01 0.03 0.48 -0.75 4.32 4.09 3fi0C1 LYS 306 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 3fi0C1 LYS 306 HB3 -0.01 0.01 0.01 -0.04 1.79 1.75 3fi0C1 LYS 306 HG2 0.00 -0.08 0.05 -0.04 1.46 1.38 3fi0C1 LYS 306 HG3 -0.01 0.19 0.05 -0.04 1.46 1.65 3fi0C1 LYS 306 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.60 3fi0C1 LYS 306 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3fi0C1 LYS 306 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3fi0C1 LYS 306 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.79 3fi0C1 ALA 307 H -0.11 0.42 -0.27 -0.55 8.40 7.89 3fi0C1 ALA 307 HA 0.07 0.09 0.46 -0.75 4.34 4.20 3fi0C1 ALA 307 HB3 -0.64 -0.00 0.03 -0.04 1.41 0.75 3fi0C1 ASN 308 H -0.01 0.50 -0.24 -0.55 8.53 8.24 3fi0C1 ASN 308 HA 0.05 -0.06 0.43 -0.75 4.76 4.42 3fi0C1 ASN 308 HB2 0.02 0.28 0.32 -0.04 2.88 3.46 3fi0C1 ASN 308 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 3fi0C1 ASN 308 HD21 0.06 0.09 0.30 -0.04 7.03 7.44 3fi0C1 ASN 308 HD22 0.04 0.06 0.12 -0.04 7.74 7.92 3fi0C1 ARG 309 H 0.02 0.41 -0.36 -0.55 8.46 7.98 3fi0C1 ARG 309 HA 0.01 -0.02 0.34 -0.75 4.34 3.93 3fi0C1 ARG 309 HB2 0.02 0.05 0.15 -0.04 1.90 2.07 3fi0C1 ARG 309 HB3 0.04 0.14 0.18 -0.04 1.80 2.12 3fi0C1 ARG 309 HG2 0.02 0.03 -0.19 -0.04 1.67 1.48 3fi0C1 ARG 309 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 3fi0C1 ARG 309 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 3fi0C1 ARG 309 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3fi0C1 VAL 310 H 0.08 0.38 -0.06 -0.55 8.24 8.08 3fi0C1 VAL 310 HA 0.03 0.00 0.42 -0.75 4.13 3.83 3fi0C1 VAL 310 HB 0.25 0.01 0.15 -0.04 2.12 2.49 3fi0C1 VAL 310 HG13 0.09 0.03 -0.13 -0.04 0.97 0.92 3fi0C1 VAL 310 HG23 0.17 0.00 0.06 -0.04 0.95 1.13 3fi0C1 ALA 311 H 0.02 0.54 -0.06 -0.55 8.40 8.36 3fi0C1 ALA 311 HA -0.33 0.23 0.46 -0.75 4.34 3.94 3fi0C1 ALA 311 HB3 -0.27 -0.05 0.01 -0.04 1.41 1.06 3fi0C1 SER 312 H -0.03 0.61 -0.16 -0.55 8.46 8.34 3fi0C1 SER 312 HA -0.04 -0.08 0.45 -0.75 4.49 4.08 3fi0C1 SER 312 HB2 -0.00 0.64 0.26 -0.04 3.95 4.80 3fi0C1 SER 312 HB3 -0.01 -0.06 -0.05 -0.04 3.93 3.77 3fi0C1 GLU 313 H -0.04 0.39 -0.37 -0.55 8.60 8.04 3fi0C1 GLU 313 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 3fi0C1 GLU 313 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 3fi0C1 GLU 313 HB3 -0.03 0.27 0.20 -0.04 1.99 2.39 3fi0C1 GLU 313 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 3fi0C1 GLU 313 HG3 -0.03 0.02 0.11 -0.04 2.34 2.40 3fi0C1 VAL 315 HA -0.06 -0.05 0.29 -0.75 4.13 3.55 3fi0C1 VAL 315 HB -0.05 0.04 0.14 -0.04 2.12 2.21 3fi0C1 VAL 315 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.74 3fi0C1 VAL 315 HG23 -0.07 -0.04 0.12 -0.04 0.95 0.92 3fi0C1 ARG 316 H -0.05 0.41 -1.18 -0.55 8.46 7.09 3fi0C1 ARG 316 HA -0.02 -0.09 0.37 -0.75 4.34 3.84 3fi0C1 ARG 316 HB2 -0.03 0.16 0.23 -0.04 1.90 2.22 3fi0C1 ARG 316 HB3 -0.03 0.01 0.11 -0.04 1.80 1.85 3fi0C1 ARG 316 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 3fi0C1 ARG 316 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 3fi0C1 ARG 316 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 3fi0C1 ARG 316 HD3 -0.01 -0.10 -0.02 -0.04 3.22 3.04 3fi0C1 LYS 317 H -0.06 0.57 0.24 -0.55 8.42 8.62 3fi0C1 LYS 317 HA -0.05 -0.02 0.29 -0.75 4.32 3.80 3fi0C1 LYS 317 HB2 -0.09 0.14 0.05 -0.04 1.87 1.93 3fi0C1 LYS 317 HB3 -0.09 -0.04 0.07 -0.04 1.79 1.69 3fi0C1 LYS 317 HG2 -0.04 -0.08 0.03 -0.04 1.46 1.33 3fi0C1 LYS 317 HG3 -0.04 0.06 0.08 -0.04 1.46 1.51 3fi0C1 LYS 317 HD2 -0.06 0.08 0.01 -0.04 1.69 1.68 3fi0C1 LYS 317 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 3fi0C1 LYS 317 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 3fi0C1 LYS 317 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 3fi0C1 GLU 319 HA -0.02 -0.13 0.34 -0.75 4.29 3.72 3fi0C1 GLU 319 HB2 -0.02 0.20 0.17 -0.04 2.09 2.39 3fi0C1 GLU 319 HB3 -0.01 0.00 -0.09 -0.04 1.99 1.85 3fi0C1 GLU 319 HG2 0.02 -0.14 0.03 -0.04 2.34 2.21 3fi0C1 GLU 319 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 3fi0C1 GLN 320 H -0.04 0.48 -1.08 -0.55 8.47 7.29 3fi0C1 GLN 320 HA -0.03 -0.02 0.45 -0.75 4.36 4.00 3fi0C1 GLN 320 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 3fi0C1 GLN 320 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 3fi0C1 GLN 320 HG2 -0.02 -0.08 -0.06 -0.04 2.40 2.19 3fi0C1 GLN 320 HG3 -0.03 0.04 -0.32 -0.04 2.39 2.05 3fi0C1 GLN 320 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 3fi0C1 GLN 320 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 3fi0C1 ALA 321 H -0.09 0.37 0.24 -0.55 8.40 8.37 3fi0C1 ALA 321 HA -0.07 0.06 0.46 -0.75 4.34 4.04 3fi0C1 ALA 321 HB3 -0.17 -0.00 0.09 -0.04 1.41 1.28 3fi0C1 GLY 323 HA2 -0.01 0.00 0.11 -0.51 4.01 3.59 3fi0C1 GLY 323 HA3 -0.00 -0.16 0.30 -0.51 4.01 3.64 3fi0C1 LEU 324 H -0.02 0.66 0.26 -0.55 8.37 8.72 3fi0C1 LEU 324 HA 0.02 -0.04 0.58 -0.75 4.35 4.16 3fi0C1 LEU 324 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 3fi0C1 LEU 324 HB3 0.03 -0.13 -0.02 -0.04 1.64 1.48 3fi0C1 LEU 324 HG 0.02 0.11 0.04 -0.04 1.64 1.77 3fi0C1 LEU 324 HD13 0.10 -0.01 0.00 -0.04 0.93 0.98 3fi0C1 LEU 324 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.86 3fi0C1 GLY 325 H 0.01 0.04 0.15 -0.55 8.43 8.09 3fi0C1 GLY 325 HA2 0.00 -0.06 0.31 -0.51 4.01 3.76 3fi0C1 GLY 325 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 3fi0C1 ARG 326 H -0.00 0.07 0.08 -0.55 8.46 8.06 3fi0C1 ARG 326 HA -0.00 0.25 0.55 -0.75 4.34 4.39 3fi0C1 ARG 326 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 3fi0C1 ARG 326 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 3fi0C1 ARG 326 HG2 -0.00 0.14 -0.26 -0.04 1.67 1.51 3fi0C1 ARG 326 HG3 -0.00 -0.13 -0.42 -0.04 1.67 1.08 3fi0C1 ARG 326 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 3fi0C1 ARG 326 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.09