============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 3 1.000 20.874 -2.614 51.209 -99.200 -91.000 PHE 10 1.000 18.952 0.519 41.963 -99.200 -91.000 TYR 27 0.840 18.978 0.452 15.538 -99.200 -91.000 HIS 35 0.900 10.411 6.559 6.126 -99.200 -91.000 TYR 49 0.840 9.897 4.667 -14.463 -99.200 -91.000 TRP 53 1.040 11.786 6.026 -19.720 -99.200 -91.000 TRP6 53 1.020 13.081 6.635 -17.847 -99.200 -91.000 TRP 70 1.040 12.500 2.748 4.702 -99.200 -91.000 TRP6 70 1.020 14.422 2.330 6.019 -99.200 -91.000 TYR 73 0.840 13.480 -1.126 11.085 -99.200 -91.000 HIS 74 0.900 10.548 5.642 14.037 -99.200 -91.000 TYR 88 0.840 15.182 -3.051 33.110 -99.200 -91.000 PHE 92 1.000 16.421 -0.136 37.322 -99.200 -91.000 TYR 109 0.840 19.288 0.178 65.095 -99.200 -91.000 HIS 114 0.900 27.301 4.548 69.052 -99.200 -91.000 HIS 115 0.900 21.001 10.737 73.146 -99.200 -91.000 TYR 116 0.840 18.209 1.790 76.091 -99.200 -91.000 PHE 137 1.000 18.252 -0.724 59.107 -99.200 -91.000 TRP 152 1.040 22.183 -8.955 39.842 -99.200 -91.000 TRP6 152 1.020 23.431 -7.383 38.602 -99.200 -91.000 PHE 158 1.000 14.976 -4.065 29.459 -99.200 -91.000 TYR 159 0.840 20.579 -5.149 28.816 -99.200 -91.000 PHE 163 1.000 20.217 -5.610 22.409 -99.200 -91.000 PHE 173 1.000 13.295 -2.190 7.091 -99.200 -91.000 HIS 174 0.900 17.401 -5.034 7.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ficA1 GLU 52 HA 0.02 0.05 0.18 -0.75 4.29 3.79 2ficA1 GLU 52 HB2 0.04 0.11 0.08 -0.04 2.09 2.28 2ficA1 GLU 52 HB3 0.06 -0.11 0.01 -0.04 1.99 1.91 2ficA1 GLU 52 HG2 0.06 -1.17 0.29 -0.04 2.34 1.47 2ficA1 GLU 52 HG3 0.04 0.17 0.12 -0.04 2.34 2.62 2ficA1 GLN 53 H 0.05 0.15 0.14 -0.55 8.47 8.26 2ficA1 GLN 53 HA 0.00 0.14 0.38 -0.75 4.36 4.13 2ficA1 GLN 53 HB2 0.03 0.03 0.15 -0.04 2.15 2.33 2ficA1 GLN 53 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 2ficA1 GLN 53 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2ficA1 GLN 53 HG3 0.01 0.03 0.05 -0.04 2.39 2.43 2ficA1 GLN 53 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2ficA1 GLN 53 HE22 0.02 0.00 0.02 -0.04 7.69 7.68 2ficA1 PHE 54 H 0.18 0.10 0.02 -0.55 8.34 8.09 2ficA1 PHE 54 HA -0.04 0.12 0.34 -0.75 4.62 4.29 2ficA1 PHE 54 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 2ficA1 PHE 54 HB3 -0.00 0.02 0.04 -0.04 3.06 3.08 2ficA1 PHE 54 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2ficA1 PHE 54 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.20 2ficA1 PHE 54 HZ -0.10 0.03 -0.02 -0.04 7.32 7.19 2ficA1 GLU 55 H 0.08 0.11 -0.36 -0.55 8.60 7.89 2ficA1 GLU 55 HA -0.06 0.07 0.52 -0.75 4.29 4.07 2ficA1 GLU 55 HB2 0.06 -0.01 0.05 -0.04 2.09 2.14 2ficA1 GLU 55 HB3 0.02 0.15 0.04 -0.04 1.99 2.17 2ficA1 GLU 55 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 2ficA1 GLU 55 HG3 -0.02 -0.01 -0.21 -0.04 2.34 2.06 2ficA1 GLN 56 H -0.06 0.40 -0.18 -0.55 8.47 8.09 2ficA1 GLN 56 HA -0.11 0.03 0.58 -0.75 4.36 4.11 2ficA1 GLN 56 HB2 -0.06 0.08 0.14 -0.04 2.15 2.26 2ficA1 GLN 56 HB3 -0.09 0.11 0.14 -0.04 2.02 2.14 2ficA1 GLN 56 HG2 -0.09 0.01 0.01 -0.04 2.40 2.30 2ficA1 GLN 56 HG3 -0.18 -0.03 -0.08 -0.04 2.39 2.05 2ficA1 GLN 56 HE21 -0.10 0.02 0.02 -0.04 6.97 6.86 2ficA1 GLN 56 HE22 -0.21 -0.07 0.07 -0.04 7.69 7.44 2ficA1 CYS 57 H -0.22 0.41 -0.17 -0.55 8.50 7.98 2ficA1 CYS 57 HA -0.31 0.05 0.55 -0.75 4.58 4.11 2ficA1 CYS 57 HB2 -0.46 0.12 0.19 -0.04 2.97 2.78 2ficA1 CYS 57 HB3 -0.35 -0.03 -0.03 -0.04 2.97 2.52 2ficA1 VAL 58 H -0.36 0.43 -0.17 -0.55 8.24 7.59 2ficA1 VAL 58 HA -0.19 0.03 0.48 -0.75 4.13 3.69 2ficA1 VAL 58 HB -0.18 0.12 0.21 -0.04 2.12 2.24 2ficA1 VAL 58 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2ficA1 VAL 58 HG23 -0.50 0.03 0.04 -0.04 0.95 0.49 2ficA1 GLN 59 H -0.13 0.52 -0.11 -0.55 8.47 8.20 2ficA1 GLN 59 HA -0.03 0.02 0.52 -0.75 4.36 4.12 2ficA1 GLN 59 HB2 -0.13 0.11 0.17 -0.04 2.15 2.26 2ficA1 GLN 59 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 2ficA1 GLN 59 HG2 -0.06 0.09 0.13 -0.04 2.40 2.52 2ficA1 GLN 59 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 2ficA1 GLN 59 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2ficA1 GLN 59 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 2ficA1 ASN 60 H -0.28 0.54 -0.16 -0.55 8.53 8.09 2ficA1 ASN 60 HA -0.43 0.00 0.45 -0.75 4.76 4.04 2ficA1 ASN 60 HB2 -0.64 0.17 0.16 -0.04 2.88 2.53 2ficA1 ASN 60 HB3 -1.96 -0.05 0.02 -0.04 2.79 0.75 2ficA1 ASN 60 HD21 -0.61 -0.04 -0.02 -0.04 7.03 6.33 2ficA1 ASN 60 HD22 -1.14 -0.02 0.01 -0.04 7.74 6.55 2ficA1 PHE 61 H 0.02 0.43 -0.31 -0.55 8.34 7.93 2ficA1 PHE 61 HA 0.19 0.02 0.42 -0.75 4.62 4.49 2ficA1 PHE 61 HB2 -0.04 0.04 0.13 -0.04 3.15 3.23 2ficA1 PHE 61 HB3 -0.06 0.13 0.22 -0.04 3.06 3.31 2ficA1 PHE 61 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 2ficA1 PHE 61 HE2 -0.12 0.00 -0.04 -0.04 7.38 7.18 2ficA1 PHE 61 HZ 0.12 0.08 0.03 -0.04 7.32 7.51 2ficA1 ASN 62 H 0.16 0.61 -0.03 -0.55 8.53 8.73 2ficA1 ASN 62 HA -0.01 -0.00 0.45 -0.75 4.76 4.44 2ficA1 ASN 62 HB2 0.04 0.11 0.20 -0.04 2.88 3.20 2ficA1 ASN 62 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 2ficA1 ASN 62 HD21 0.07 -0.04 -0.02 -0.04 7.03 7.00 2ficA1 ASN 62 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.72 2ficA1 LYS 63 H 0.03 0.57 -0.15 -0.55 8.42 8.32 2ficA1 LYS 63 HA 0.04 -0.02 0.48 -0.75 4.32 4.07 2ficA1 LYS 63 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 2ficA1 LYS 63 HB3 0.13 0.16 0.21 -0.04 1.79 2.25 2ficA1 LYS 63 HG2 0.20 0.00 -0.23 -0.04 1.46 1.39 2ficA1 LYS 63 HG3 0.09 -0.06 0.04 -0.04 1.46 1.48 2ficA1 LYS 63 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 2ficA1 LYS 63 HD3 0.24 0.02 0.01 -0.04 1.68 1.91 2ficA1 LYS 63 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 2ficA1 LYS 63 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 2ficA1 GLN 64 H 0.22 0.75 -0.00 -0.55 8.47 8.90 2ficA1 GLN 64 HA 0.20 -0.04 0.49 -0.75 4.36 4.26 2ficA1 GLN 64 HB2 0.63 0.09 0.16 -0.04 2.15 2.98 2ficA1 GLN 64 HB3 0.29 0.09 0.15 -0.04 2.02 2.50 2ficA1 GLN 64 HG2 0.36 -0.03 -0.06 -0.04 2.40 2.63 2ficA1 GLN 64 HG3 0.30 -0.05 0.08 -0.04 2.39 2.68 2ficA1 GLN 64 HE21 0.29 0.32 -0.24 -0.04 6.97 7.29 2ficA1 GLN 64 HE22 0.52 -0.09 -0.04 -0.04 7.69 8.04 2ficA1 LEU 65 H -0.19 0.56 -0.24 -0.55 8.37 7.96 2ficA1 LEU 65 HA -0.76 0.02 0.46 -0.75 4.35 3.31 2ficA1 LEU 65 HB2 -0.52 -0.00 0.09 -0.04 1.64 1.17 2ficA1 LEU 65 HB3 -0.27 0.13 0.19 -0.04 1.64 1.65 2ficA1 LEU 65 HG -0.17 -0.00 -0.17 -0.04 1.64 1.26 2ficA1 LEU 65 HD13 -0.36 -0.02 0.06 -0.04 0.93 0.56 2ficA1 LEU 65 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2ficA1 THR 66 H -0.07 0.61 0.02 -0.55 8.28 8.28 2ficA1 THR 66 HA -0.04 -0.01 0.53 -0.75 4.39 4.11 2ficA1 THR 66 HB 0.00 0.10 0.26 -0.04 4.32 4.64 2ficA1 THR 66 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 2ficA1 GLU 67 H 0.03 0.69 -0.02 -0.55 8.60 8.75 2ficA1 GLU 67 HA 0.08 -0.01 0.36 -0.75 4.29 3.96 2ficA1 GLU 67 HB2 0.13 0.11 0.17 -0.04 2.09 2.46 2ficA1 GLU 67 HB3 0.17 -0.05 0.01 -0.04 1.99 2.08 2ficA1 GLU 67 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 2ficA1 GLU 67 HG3 0.06 0.10 0.10 -0.04 2.34 2.56 2ficA1 GLY 68 H 0.03 0.57 -0.14 -0.55 8.43 8.34 2ficA1 GLY 68 HA2 0.18 -0.02 0.42 -0.51 4.01 4.08 2ficA1 GLY 68 HA3 -0.01 0.13 0.33 -0.51 4.01 3.95 2ficA1 THR 69 H -0.07 0.53 -0.21 -0.55 8.28 7.97 2ficA1 THR 69 HA -0.05 0.02 0.52 -0.75 4.39 4.13 2ficA1 THR 69 HB -0.04 0.14 0.21 -0.04 4.32 4.58 2ficA1 THR 69 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.10 2ficA1 ARG 70 H 0.02 0.61 -0.03 -0.55 8.46 8.50 2ficA1 ARG 70 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 2ficA1 ARG 70 HB2 0.03 0.09 0.17 -0.04 1.90 2.15 2ficA1 ARG 70 HB3 0.07 0.11 0.16 -0.04 1.80 2.10 2ficA1 ARG 70 HG2 0.04 -0.08 0.08 -0.04 1.67 1.67 2ficA1 ARG 70 HG3 0.03 -0.02 0.07 -0.04 1.67 1.72 2ficA1 ARG 70 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2ficA1 ARG 70 HD3 0.05 0.03 0.00 -0.04 3.22 3.27 2ficA1 LEU 71 H 0.08 0.49 -0.19 -0.55 8.37 8.19 2ficA1 LEU 71 HA 0.06 -0.00 0.38 -0.75 4.35 4.03 2ficA1 LEU 71 HB2 0.13 0.13 0.15 -0.04 1.64 2.00 2ficA1 LEU 71 HB3 0.02 0.10 0.07 -0.04 1.64 1.79 2ficA1 LEU 71 HG 0.11 -0.01 0.03 -0.04 1.64 1.73 2ficA1 LEU 71 HD13 -0.51 0.00 -0.01 -0.04 0.93 0.37 2ficA1 LEU 71 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.68 2ficA1 GLN 72 H 0.02 0.58 -0.06 -0.55 8.47 8.46 2ficA1 GLN 72 HA -0.01 0.00 0.59 -0.75 4.36 4.19 2ficA1 GLN 72 HB2 0.01 0.07 0.14 -0.04 2.15 2.32 2ficA1 GLN 72 HB3 -0.01 0.14 0.21 -0.04 2.02 2.32 2ficA1 GLN 72 HG2 -0.00 -0.03 -0.23 -0.04 2.40 2.10 2ficA1 GLN 72 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.32 2ficA1 GLN 72 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2ficA1 GLN 72 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 2ficA1 LYS 73 H 0.01 0.57 -0.15 -0.55 8.42 8.30 2ficA1 LYS 73 HA 0.01 0.00 0.40 -0.75 4.32 3.97 2ficA1 LYS 73 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 2ficA1 LYS 73 HB3 0.02 0.09 0.21 -0.04 1.79 2.07 2ficA1 LYS 73 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.30 2ficA1 LYS 73 HG3 0.01 -0.04 0.06 -0.04 1.46 1.46 2ficA1 LYS 73 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2ficA1 LYS 73 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2ficA1 LYS 73 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2ficA1 LYS 73 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2ficA1 ASP 74 H 0.02 0.60 -0.05 -0.55 8.40 8.43 2ficA1 ASP 74 HA 0.04 -0.00 0.45 -0.75 4.63 4.37 2ficA1 ASP 74 HB2 0.04 0.10 0.16 -0.04 2.71 2.97 2ficA1 ASP 74 HB3 0.05 -0.05 0.05 -0.04 2.70 2.71 2ficA1 LEU 75 H -0.02 0.65 -0.14 -0.55 8.37 8.32 2ficA1 LEU 75 HA -0.06 0.01 0.60 -0.75 4.35 4.15 2ficA1 LEU 75 HB2 -0.12 0.18 0.17 -0.04 1.64 1.82 2ficA1 LEU 75 HB3 -0.06 0.06 0.12 -0.04 1.64 1.72 2ficA1 LEU 75 HG -0.09 -0.07 -0.13 -0.04 1.64 1.30 2ficA1 LEU 75 HD13 -0.24 -0.02 0.05 -0.04 0.93 0.69 2ficA1 LEU 75 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.52 2ficA1 ARG 76 H -0.00 0.61 -0.09 -0.55 8.46 8.43 2ficA1 ARG 76 HA -0.01 -0.01 0.51 -0.75 4.34 4.08 2ficA1 ARG 76 HB2 0.01 0.22 0.21 -0.04 1.90 2.29 2ficA1 ARG 76 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 2ficA1 ARG 76 HG2 -0.00 -0.08 0.06 -0.04 1.67 1.61 2ficA1 ARG 76 HG3 -0.01 0.13 0.12 -0.04 1.67 1.88 2ficA1 ARG 76 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 2ficA1 ARG 76 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 2ficA1 THR 77 H 0.03 0.50 -0.13 -0.55 8.28 8.13 2ficA1 THR 77 HA 0.03 0.01 0.52 -0.75 4.39 4.19 2ficA1 THR 77 HB 0.06 0.15 0.17 -0.04 4.32 4.67 2ficA1 THR 77 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 2ficA1 TYR 78 H 0.15 0.40 -0.30 -0.55 8.29 7.98 2ficA1 TYR 78 HA 0.00 -0.00 0.32 -0.75 4.56 4.12 2ficA1 TYR 78 HB2 -0.01 0.13 0.19 -0.04 3.06 3.33 2ficA1 TYR 78 HB3 -0.05 0.12 0.24 -0.04 2.98 3.25 2ficA1 TYR 78 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.03 2ficA1 TYR 78 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 2ficA1 LEU 79 H 0.07 0.66 -0.01 -0.55 8.37 8.55 2ficA1 LEU 79 HA -0.14 -0.01 0.52 -0.75 4.35 3.97 2ficA1 LEU 79 HB2 -0.04 0.15 0.21 -0.04 1.64 1.91 2ficA1 LEU 79 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 2ficA1 LEU 79 HG -0.44 -0.04 0.07 -0.04 1.64 1.18 2ficA1 LEU 79 HD13 -0.06 0.03 -0.02 -0.04 0.93 0.84 2ficA1 LEU 79 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 2ficA1 ALA 80 H 0.01 0.58 -0.16 -0.55 8.40 8.29 2ficA1 ALA 80 HA 0.04 -0.01 0.57 -0.75 4.34 4.19 2ficA1 ALA 80 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2ficA1 SER 81 H -0.04 0.61 -0.12 -0.55 8.46 8.36 2ficA1 SER 81 HA -0.05 0.00 0.53 -0.75 4.49 4.22 2ficA1 SER 81 HB2 -0.15 0.17 0.17 -0.04 3.95 4.09 2ficA1 SER 81 HB3 -0.07 -0.07 0.06 -0.04 3.93 3.81 2ficA1 VAL 82 H -0.11 0.44 -0.20 -0.55 8.24 7.82 2ficA1 VAL 82 HA -0.00 0.02 0.43 -0.75 4.13 3.83 2ficA1 VAL 82 HB -0.12 0.14 0.26 -0.04 2.12 2.36 2ficA1 VAL 82 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 2ficA1 VAL 82 HG23 -0.35 0.04 0.03 -0.04 0.95 0.63 2ficA1 LYS 83 H 0.06 0.56 -0.02 -0.55 8.42 8.46 2ficA1 LYS 83 HA -0.01 -0.00 0.51 -0.75 4.32 4.06 2ficA1 LYS 83 HB2 0.02 0.07 0.19 -0.04 1.87 2.11 2ficA1 LYS 83 HB3 -0.04 0.12 0.14 -0.04 1.79 1.97 2ficA1 LYS 83 HG2 -0.16 0.00 0.03 -0.04 1.46 1.29 2ficA1 LYS 83 HG3 -0.13 -0.02 -0.04 -0.04 1.46 1.22 2ficA1 LYS 83 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.53 2ficA1 LYS 83 HD3 -0.00 -0.04 0.09 -0.04 1.68 1.69 2ficA1 LYS 83 HE2 -1.11 0.01 0.03 -0.04 2.99 1.89 2ficA1 LYS 83 HE3 -0.48 0.01 0.01 -0.04 2.99 2.49 2ficA1 ALA 84 H -0.08 0.52 -0.16 -0.55 8.40 8.14 2ficA1 ALA 84 HA -0.13 -0.00 0.46 -0.75 4.34 3.91 2ficA1 ALA 84 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 2ficA1 MET 85 H -0.17 0.53 -0.23 -0.55 8.47 8.05 2ficA1 MET 85 HA -0.17 0.00 0.51 -0.75 4.52 4.11 2ficA1 MET 85 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 2ficA1 MET 85 HB3 -0.15 0.08 0.23 -0.04 2.03 2.14 2ficA1 MET 85 HG2 -0.07 -0.01 -0.10 -0.04 2.63 2.41 2ficA1 MET 85 HG3 0.01 -0.05 0.06 -0.04 2.56 2.54 2ficA1 MET 85 HE3 0.35 -0.01 -0.01 -0.04 2.10 2.38 2ficA1 HIS 86 H -0.67 0.70 0.06 -0.55 8.41 7.96 2ficA1 HIS 86 HA -2.03 -0.02 0.53 -0.75 4.63 2.36 2ficA1 HIS 86 HB2 -0.67 -0.00 0.15 -0.04 3.26 2.70 2ficA1 HIS 86 HB3 -0.40 0.18 0.25 -0.04 3.20 3.18 2ficA1 HIS 86 HD2 -0.41 -0.08 0.01 -0.04 6.97 6.44 2ficA1 HIS 86 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2ficA1 GLU 87 H -0.36 0.65 -0.08 -0.55 8.60 8.27 2ficA1 GLU 87 HA -0.41 -0.02 0.38 -0.75 4.29 3.49 2ficA1 GLU 87 HB2 -0.19 0.08 0.09 -0.04 2.09 2.04 2ficA1 GLU 87 HB3 -0.20 -0.06 0.07 -0.04 1.99 1.77 2ficA1 GLU 87 HG2 -0.33 0.26 0.17 -0.04 2.34 2.40 2ficA1 GLU 87 HG3 -0.18 -0.04 -0.01 -0.04 2.34 2.07 2ficA1 ALA 88 H -0.20 0.54 -0.16 -0.55 8.40 8.04 2ficA1 ALA 88 HA -0.08 0.01 0.49 -0.75 4.34 4.00 2ficA1 ALA 88 HB3 -0.07 0.01 0.14 -0.04 1.41 1.45 2ficA1 SER 89 H -0.20 0.56 -0.15 -0.55 8.46 8.12 2ficA1 SER 89 HA 0.03 -0.01 0.37 -0.75 4.49 4.13 2ficA1 SER 89 HB2 -0.02 0.09 0.14 -0.04 3.95 4.11 2ficA1 SER 89 HB3 -0.11 0.07 0.17 -0.04 3.93 4.03 2ficA1 LYS 90 H -0.10 0.75 0.03 -0.55 8.42 8.55 2ficA1 LYS 90 HA 0.06 -0.01 0.56 -0.75 4.32 4.18 2ficA1 LYS 90 HB2 -0.05 0.05 0.12 -0.04 1.87 1.95 2ficA1 LYS 90 HB3 -0.13 0.12 0.16 -0.04 1.79 1.91 2ficA1 LYS 90 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 2ficA1 LYS 90 HG3 0.05 -0.03 0.06 -0.04 1.46 1.49 2ficA1 LYS 90 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 2ficA1 LYS 90 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 2ficA1 LYS 90 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2ficA1 LYS 90 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2ficA1 LYS 91 H -0.06 0.61 -0.10 -0.55 8.42 8.31 2ficA1 LYS 91 HA -0.02 -0.00 0.52 -0.75 4.32 4.07 2ficA1 LYS 91 HB2 -0.04 0.09 0.15 -0.04 1.87 2.04 2ficA1 LYS 91 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 2ficA1 LYS 91 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.39 2ficA1 LYS 91 HG3 -0.07 0.06 0.05 -0.04 1.46 1.46 2ficA1 LYS 91 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2ficA1 LYS 91 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 2ficA1 LYS 91 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2ficA1 LYS 91 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 2ficA1 LEU 92 H 0.01 0.50 -0.19 -0.55 8.37 8.15 2ficA1 LEU 92 HA 0.03 0.01 0.49 -0.75 4.35 4.12 2ficA1 LEU 92 HB2 0.04 0.17 0.25 -0.04 1.64 2.06 2ficA1 LEU 92 HB3 0.05 -0.03 -0.07 -0.04 1.64 1.55 2ficA1 LEU 92 HG 0.02 0.02 0.06 -0.04 1.64 1.70 2ficA1 LEU 92 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 2ficA1 LEU 92 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 2ficA1 ASN 93 H 0.06 0.63 0.04 -0.55 8.53 8.70 2ficA1 ASN 93 HA 0.08 -0.02 0.51 -0.75 4.76 4.58 2ficA1 ASN 93 HB2 0.07 0.20 0.24 -0.04 2.88 3.35 2ficA1 ASN 93 HB3 0.07 -0.07 0.02 -0.04 2.79 2.77 2ficA1 ASN 93 HD21 0.15 -0.05 0.00 -0.04 7.03 7.10 2ficA1 ASN 93 HD22 0.13 0.01 0.06 -0.04 7.74 7.90 2ficA1 GLU 94 H 0.03 0.48 -0.34 -0.55 8.60 8.22 2ficA1 GLU 94 HA 0.03 -0.02 0.41 -0.75 4.29 3.96 2ficA1 GLU 94 HB2 0.01 0.16 0.22 -0.04 2.09 2.43 2ficA1 GLU 94 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2ficA1 GLU 94 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2ficA1 GLU 94 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2ficA1 CYS 95 H 0.03 0.44 -0.12 -0.55 8.50 8.30 2ficA1 CYS 95 HA 0.03 0.01 0.51 -0.75 4.58 4.37 2ficA1 CYS 95 HB2 0.04 0.19 0.19 -0.04 2.97 3.36 2ficA1 CYS 95 HB3 0.04 -0.06 0.03 -0.04 2.97 2.93 2ficA1 LEU 96 H 0.07 0.41 -0.13 -0.55 8.37 8.18 2ficA1 LEU 96 HA 0.14 0.02 0.54 -0.75 4.35 4.29 2ficA1 LEU 96 HB2 0.12 -0.03 0.12 -0.04 1.64 1.81 2ficA1 LEU 96 HB3 0.12 0.16 0.21 -0.04 1.64 2.09 2ficA1 LEU 96 HG 0.32 0.01 -0.24 -0.04 1.64 1.69 2ficA1 LEU 96 HD13 0.27 -0.01 0.01 -0.04 0.93 1.16 2ficA1 LEU 96 HD23 0.18 -0.01 -0.00 -0.04 0.89 1.02 2ficA1 GLN 97 H 0.08 0.63 0.01 -0.55 8.47 8.64 2ficA1 GLN 97 HA 0.07 -0.00 0.46 -0.75 4.36 4.14 2ficA1 GLN 97 HB2 0.03 0.08 0.16 -0.04 2.15 2.38 2ficA1 GLN 97 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 2ficA1 GLN 97 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 2ficA1 GLN 97 HG3 0.05 0.16 0.07 -0.04 2.39 2.63 2ficA1 GLN 97 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2ficA1 GLN 97 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2ficA1 GLU 98 H 0.04 0.41 -0.36 -0.55 8.60 8.15 2ficA1 GLU 98 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2ficA1 GLU 98 HB2 0.01 -0.00 0.08 -0.04 2.09 2.13 2ficA1 GLU 98 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 2ficA1 GLU 98 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 2ficA1 GLU 98 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2ficA1 VAL 99 H 0.04 0.34 -0.17 -0.55 8.24 7.90 2ficA1 VAL 99 HA -0.06 0.12 0.82 -0.75 4.13 4.25 2ficA1 VAL 99 HB 0.04 -0.09 0.11 -0.04 2.12 2.14 2ficA1 VAL 99 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 2ficA1 VAL 99 HG23 0.13 0.03 0.04 -0.04 0.95 1.10 2ficA1 TYR 100 H 0.08 0.37 -0.19 -0.55 8.29 8.00 2ficA1 TYR 100 HA -0.66 -0.07 0.38 -0.75 4.56 3.46 2ficA1 TYR 100 HB2 0.01 0.19 0.13 -0.04 3.06 3.35 2ficA1 TYR 100 HB3 -0.09 -0.03 0.06 -0.04 2.98 2.88 2ficA1 TYR 100 HD2 0.09 0.10 -0.11 -0.04 7.15 7.18 2ficA1 TYR 100 HE2 0.24 0.06 -0.21 -0.04 6.85 6.89 2ficA1 GLU 101 H -2.41 0.06 0.24 -0.55 8.60 5.94 2ficA1 GLU 101 HA -0.44 0.19 0.55 -0.75 4.29 3.83 2ficA1 GLU 101 HB2 -1.74 -0.07 0.09 -0.04 2.09 0.34 2ficA1 GLU 101 HB3 -0.47 -0.08 0.12 -0.04 1.99 1.52 2ficA1 GLU 101 HG2 -1.36 0.15 0.15 -0.04 2.34 1.23 2ficA1 GLU 101 HG3 -0.34 -0.05 0.06 -0.04 2.34 1.97 2ficA1 PRO 102 HA -0.02 0.10 0.43 -0.51 4.44 4.44 2ficA1 PRO 102 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.22 2ficA1 PRO 102 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 2ficA1 PRO 102 HG2 -0.06 0.01 0.10 -0.04 2.03 2.04 2ficA1 PRO 102 HG3 -0.07 0.08 0.11 -0.04 2.03 2.11 2ficA1 PRO 102 HD2 -0.17 0.04 0.23 -0.04 3.68 3.74 2ficA1 PRO 102 HD3 -0.17 0.26 0.25 -0.04 3.65 3.94 2ficA1 ASP 103 H -0.06 0.08 -0.16 -0.55 8.40 7.71 2ficA1 ASP 103 HA 0.08 0.16 0.72 -0.75 4.63 4.84 2ficA1 ASP 103 HB2 0.10 0.02 0.16 -0.04 2.71 2.95 2ficA1 ASP 103 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 2ficA1 TRP 104 H 0.13 0.39 -0.50 -0.55 7.97 7.44 2ficA1 TRP 104 HA 0.03 0.20 0.96 -0.75 4.62 5.05 2ficA1 TRP 104 HB2 0.13 0.05 0.09 -0.04 3.23 3.46 2ficA1 TRP 104 HB3 -0.04 0.12 -0.01 -0.04 3.23 3.25 2ficA1 TRP 104 HD1 -0.02 0.04 -0.30 -0.04 7.22 6.90 2ficA1 TRP 104 HE1 -0.05 -0.01 -0.00 -0.04 10.20 10.10 2ficA1 TRP 104 HE3 -1.59 0.05 0.01 -0.04 7.59 6.02 2ficA1 TRP 104 HZ2 -0.08 -0.01 0.04 -0.04 7.44 7.35 2ficA1 TRP 104 HZ3 -0.45 0.01 -0.06 -0.04 7.13 6.59 2ficA1 TRP 104 HH2 -0.12 0.00 -0.03 -0.04 7.19 7.00 2ficA1 PRO 105 HA 0.15 -0.04 0.44 -0.51 4.44 4.49 2ficA1 PRO 105 HB2 0.09 -0.00 0.03 -0.04 2.28 2.35 2ficA1 PRO 105 HB3 0.09 -0.01 0.12 -0.04 2.02 2.18 2ficA1 PRO 105 HG2 0.08 0.13 0.06 -0.04 2.03 2.26 2ficA1 PRO 105 HG3 0.05 0.07 0.14 -0.04 2.03 2.25 2ficA1 PRO 105 HD2 0.12 0.10 0.27 -0.04 3.68 4.13 2ficA1 PRO 105 HD3 0.13 0.17 0.21 -0.04 3.65 4.12 2ficA1 GLY 106 H 0.10 0.07 0.20 -0.55 8.43 8.24 2ficA1 GLY 106 HA2 0.05 -0.08 0.34 -0.51 4.01 3.82 2ficA1 GLY 106 HA3 0.14 0.26 0.49 -0.51 4.01 4.39 2ficA1 ARG 107 H 0.06 0.29 -0.09 -0.55 8.46 8.17 2ficA1 ARG 107 HA -1.08 0.13 0.30 -0.75 4.34 2.93 2ficA1 ARG 107 HB2 0.03 0.31 0.09 -0.04 1.90 2.29 2ficA1 ARG 107 HB3 -0.08 -0.13 0.08 -0.04 1.80 1.64 2ficA1 ARG 107 HG2 -0.21 -0.10 -0.13 -0.04 1.67 1.19 2ficA1 ARG 107 HG3 -0.28 0.06 -0.07 -0.04 1.67 1.34 2ficA1 ARG 107 HD2 -0.00 0.11 -0.21 -0.04 3.22 3.08 2ficA1 ARG 107 HD3 -0.05 -0.10 -0.06 -0.04 3.22 2.97 2ficA1 ASP 108 H -0.06 0.12 -0.03 -0.55 8.40 7.88 2ficA1 ASP 108 HA -0.07 0.12 0.48 -0.75 4.63 4.41 2ficA1 ASP 108 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.67 2ficA1 ASP 108 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 2ficA1 GLU 109 H -0.04 0.08 -0.29 -0.55 8.60 7.81 2ficA1 GLU 109 HA -0.02 0.03 0.43 -0.75 4.29 3.97 2ficA1 GLU 109 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2ficA1 GLU 109 HB3 0.00 0.15 0.13 -0.04 1.99 2.23 2ficA1 GLU 109 HG2 0.01 0.05 -0.10 -0.04 2.34 2.26 2ficA1 GLU 109 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 2ficA1 ALA 110 H -0.13 0.44 -0.30 -0.55 8.40 7.86 2ficA1 ALA 110 HA -0.01 0.00 0.38 -0.75 4.34 3.96 2ficA1 ALA 110 HB3 -0.16 0.06 0.09 -0.04 1.41 1.36 2ficA1 ASN 111 H -0.11 0.39 -0.13 -0.55 8.53 8.13 2ficA1 ASN 111 HA -0.03 0.05 0.51 -0.75 4.76 4.54 2ficA1 ASN 111 HB2 -0.06 0.07 0.19 -0.04 2.88 3.05 2ficA1 ASN 111 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 2ficA1 ASN 111 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.96 2ficA1 ASN 111 HD22 -0.05 -0.06 0.00 -0.04 7.74 7.59 2ficA1 LYS 112 H -0.03 0.50 -0.13 -0.55 8.42 8.22 2ficA1 LYS 112 HA -0.00 0.02 0.49 -0.75 4.32 4.07 2ficA1 LYS 112 HB2 -0.01 0.03 0.12 -0.04 1.87 1.96 2ficA1 LYS 112 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 2ficA1 LYS 112 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 2ficA1 LYS 112 HG3 0.00 -0.08 0.08 -0.04 1.46 1.42 2ficA1 LYS 112 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2ficA1 LYS 112 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2ficA1 LYS 112 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2ficA1 LYS 112 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2ficA1 ILE 113 H -0.00 0.56 -0.15 -0.55 8.25 8.11 2ficA1 ILE 113 HA 0.01 -0.01 0.38 -0.75 4.18 3.81 2ficA1 ILE 113 HB 0.02 0.13 0.19 -0.04 1.89 2.18 2ficA1 ILE 113 HG12 0.01 -0.07 0.04 -0.04 1.49 1.42 2ficA1 ILE 113 HG13 0.00 0.15 0.09 -0.04 1.21 1.41 2ficA1 ILE 113 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 2ficA1 ILE 113 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.64 2ficA1 ALA 114 H 0.02 0.55 -0.14 -0.55 8.40 8.29 2ficA1 ALA 114 HA 0.08 -0.01 0.43 -0.75 4.34 4.08 2ficA1 ALA 114 HB3 0.05 0.04 0.12 -0.04 1.41 1.57 2ficA1 GLU 115 H 0.03 0.54 -0.18 -0.55 8.60 8.44 2ficA1 GLU 115 HA 0.05 0.01 0.56 -0.75 4.29 4.15 2ficA1 GLU 115 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2ficA1 GLU 115 HB3 0.02 0.14 0.24 -0.04 1.99 2.35 2ficA1 GLU 115 HG2 0.02 0.02 -0.29 -0.04 2.34 2.05 2ficA1 GLU 115 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 2ficA1 ASN 116 H 0.03 0.66 -0.05 -0.55 8.53 8.62 2ficA1 ASN 116 HA 0.02 -0.02 0.46 -0.75 4.76 4.46 2ficA1 ASN 116 HB2 0.01 0.15 0.21 -0.04 2.88 3.21 2ficA1 ASN 116 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.74 2ficA1 ASN 116 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 2ficA1 ASN 116 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2ficA1 ASN 117 H 0.06 0.54 -0.23 -0.55 8.53 8.35 2ficA1 ASN 117 HA 0.03 -0.02 0.36 -0.75 4.76 4.38 2ficA1 ASN 117 HB2 0.08 0.11 0.11 -0.04 2.88 3.14 2ficA1 ASN 117 HB3 0.15 0.15 0.21 -0.04 2.79 3.26 2ficA1 ASN 117 HD21 0.20 -0.02 -0.02 -0.04 7.03 7.15 2ficA1 ASN 117 HD22 0.09 0.02 -0.04 -0.04 7.74 7.77 2ficA1 ASP 118 H 0.15 0.51 -0.13 -0.55 8.40 8.38 2ficA1 ASP 118 HA 0.32 -0.02 0.37 -0.75 4.63 4.54 2ficA1 ASP 118 HB2 0.17 0.08 0.18 -0.04 2.71 3.09 2ficA1 ASP 118 HB3 0.12 0.14 0.23 -0.04 2.70 3.15 2ficA1 LEU 119 H 0.08 0.58 -0.05 -0.55 8.37 8.44 2ficA1 LEU 119 HA 0.07 -0.02 0.46 -0.75 4.35 4.10 2ficA1 LEU 119 HB2 0.04 0.14 0.18 -0.04 1.64 1.96 2ficA1 LEU 119 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 2ficA1 LEU 119 HG 0.05 0.11 0.09 -0.04 1.64 1.85 2ficA1 LEU 119 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 2ficA1 LEU 119 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2ficA1 LEU 120 H 0.04 0.62 -0.21 -0.55 8.37 8.28 2ficA1 LEU 120 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 2ficA1 LEU 120 HB2 -0.06 0.23 0.20 -0.04 1.64 1.96 2ficA1 LEU 120 HB3 -0.14 0.00 0.01 -0.04 1.64 1.47 2ficA1 LEU 120 HG -0.11 0.01 -0.00 -0.04 1.64 1.50 2ficA1 LEU 120 HD13 -0.48 -0.02 -0.08 -0.04 0.93 0.31 2ficA1 LEU 120 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 2ficA1 TRP 121 H 0.14 0.66 0.07 -0.55 7.97 8.29 2ficA1 TRP 121 HA 0.06 -0.01 0.62 -0.75 4.62 4.53 2ficA1 TRP 121 HB2 -0.75 0.17 0.19 -0.04 3.23 2.80 2ficA1 TRP 121 HB3 -0.82 -0.07 0.01 -0.04 3.23 2.31 2ficA1 TRP 121 HD1 0.05 0.10 -0.10 -0.04 7.22 7.22 2ficA1 TRP 121 HE1 0.14 -0.01 -0.02 -0.04 10.20 10.28 2ficA1 TRP 121 HE3 -0.02 -0.06 0.09 -0.04 7.59 7.56 2ficA1 TRP 121 HZ2 0.20 0.01 -0.06 -0.04 7.44 7.55 2ficA1 TRP 121 HZ3 0.06 -0.03 0.05 -0.04 7.13 7.18 2ficA1 TRP 121 HH2 0.21 0.00 -0.03 -0.04 7.19 7.34 2ficA1 MET 122 H 0.05 0.56 -0.20 -0.55 8.47 8.34 2ficA1 MET 122 HA 0.07 -0.00 0.46 -0.75 4.52 4.29 2ficA1 MET 122 HB2 0.07 0.14 0.19 -0.04 2.15 2.51 2ficA1 MET 122 HB3 0.07 -0.06 0.01 -0.04 2.03 2.01 2ficA1 MET 122 HG2 0.15 -0.06 0.03 -0.04 2.63 2.71 2ficA1 MET 122 HG3 0.16 0.14 0.04 -0.04 2.56 2.86 2ficA1 MET 122 HE3 0.08 0.00 -0.17 -0.04 2.10 1.98 2ficA1 ASP 123 H 0.08 0.57 -0.08 -0.55 8.40 8.42 2ficA1 ASP 123 HA 0.06 -0.00 0.52 -0.75 4.63 4.46 2ficA1 ASP 123 HB2 0.05 0.08 0.17 -0.04 2.71 2.97 2ficA1 ASP 123 HB3 0.07 0.14 0.22 -0.04 2.70 3.09 2ficA1 TYR 124 H 0.15 0.56 -0.12 -0.55 8.29 8.33 2ficA1 TYR 124 HA -0.08 0.01 0.40 -0.75 4.56 4.13 2ficA1 TYR 124 HB2 -0.38 0.05 0.16 -0.04 3.06 2.86 2ficA1 TYR 124 HB3 -0.30 0.13 0.25 -0.04 2.98 3.02 2ficA1 TYR 124 HD2 -0.63 -0.00 0.02 -0.04 7.15 6.50 2ficA1 TYR 124 HE2 -0.23 -0.01 -0.03 -0.04 6.85 6.54 2ficA1 HIS 125 H 0.11 0.60 -0.03 -0.55 8.41 8.54 2ficA1 HIS 125 HA -0.28 -0.02 0.47 -0.75 4.63 4.05 2ficA1 HIS 125 HB2 -0.06 0.04 0.13 -0.04 3.26 3.34 2ficA1 HIS 125 HB3 -0.00 0.11 0.16 -0.04 3.20 3.42 2ficA1 HIS 125 HD2 -0.02 0.03 -0.31 -0.04 6.97 6.62 2ficA1 HIS 125 HE1 -0.04 0.01 -0.07 -0.04 7.75 7.61 2ficA1 GLN 126 H 0.12 0.51 -0.23 -0.55 8.47 8.32 2ficA1 GLN 126 HA 0.09 -0.02 0.44 -0.75 4.36 4.11 2ficA1 GLN 126 HB2 0.09 0.10 0.17 -0.04 2.15 2.47 2ficA1 GLN 126 HB3 0.06 0.09 0.18 -0.04 2.02 2.31 2ficA1 GLN 126 HG2 0.04 0.01 0.03 -0.04 2.40 2.44 2ficA1 GLN 126 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 2ficA1 GLN 126 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 2ficA1 GLN 126 HE22 0.02 -0.02 0.06 -0.04 7.69 7.71 2ficA1 LYS 127 H 0.03 0.62 -0.09 -0.55 8.42 8.43 2ficA1 LYS 127 HA 0.00 -0.00 0.52 -0.75 4.32 4.09 2ficA1 LYS 127 HB2 0.05 0.14 0.19 -0.04 1.87 2.22 2ficA1 LYS 127 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2ficA1 LYS 127 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 2ficA1 LYS 127 HG3 0.03 0.09 0.09 -0.04 1.46 1.63 2ficA1 LYS 127 HD2 0.06 0.04 -0.03 -0.04 1.69 1.71 2ficA1 LYS 127 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2ficA1 LYS 127 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2ficA1 LYS 127 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2ficA1 LEU 128 H -0.10 0.57 -0.11 -0.55 8.37 8.18 2ficA1 LEU 128 HA -0.09 0.02 0.49 -0.75 4.35 4.01 2ficA1 LEU 128 HB2 -0.32 0.16 0.22 -0.04 1.64 1.66 2ficA1 LEU 128 HB3 -0.19 -0.07 -0.01 -0.04 1.64 1.33 2ficA1 LEU 128 HG -0.17 0.09 0.05 -0.04 1.64 1.57 2ficA1 LEU 128 HD13 -0.46 -0.01 -0.03 -0.04 0.93 0.38 2ficA1 LEU 128 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2ficA1 VAL 129 H -0.17 0.63 -0.00 -0.55 8.24 8.15 2ficA1 VAL 129 HA -0.09 -0.05 0.60 -0.75 4.13 3.84 2ficA1 VAL 129 HB -0.02 0.21 0.24 -0.04 2.12 2.50 2ficA1 VAL 129 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2ficA1 VAL 129 HG23 -0.10 0.04 0.08 -0.04 0.95 0.93 2ficA1 ASP 130 H -0.03 0.60 -0.07 -0.55 8.40 8.36 2ficA1 ASP 130 HA -0.01 0.00 0.31 -0.75 4.63 4.18 2ficA1 ASP 130 HB2 -0.01 0.06 0.18 -0.04 2.71 2.90 2ficA1 ASP 130 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 2ficA1 GLN 131 H -0.04 0.66 0.00 -0.55 8.47 8.55 2ficA1 GLN 131 HA -0.03 0.14 0.67 -0.75 4.36 4.38 2ficA1 GLN 131 HB2 -0.04 0.13 0.10 -0.04 2.15 2.30 2ficA1 GLN 131 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 2ficA1 GLN 131 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 2ficA1 GLN 131 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.32 2ficA1 GLN 131 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2ficA1 GLN 131 HE22 0.00 -0.02 0.05 -0.04 7.69 7.68 2ficA1 ALA 132 H -0.08 0.36 -0.02 -0.55 8.40 8.11 2ficA1 ALA 132 HA -0.15 0.23 1.07 -0.75 4.34 4.74 2ficA1 ALA 132 HB3 -0.18 0.02 0.10 -0.04 1.41 1.31 2ficA1 LEU 133 H -0.07 0.45 0.26 -0.55 8.37 8.47 2ficA1 LEU 133 HA -0.05 0.08 0.36 -0.75 4.35 3.98 2ficA1 LEU 133 HB2 -0.08 0.04 0.15 -0.04 1.64 1.71 2ficA1 LEU 133 HB3 -0.04 0.08 0.22 -0.04 1.64 1.86 2ficA1 LEU 133 HG -0.05 0.00 -0.01 -0.04 1.64 1.55 2ficA1 LEU 133 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2ficA1 LEU 133 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 2ficA1 LEU 134 H -0.02 0.66 0.18 -0.55 8.37 8.64 2ficA1 LEU 134 HA 0.01 0.03 0.49 -0.75 4.35 4.12 2ficA1 LEU 134 HB2 -0.00 0.17 0.17 -0.04 1.64 1.94 2ficA1 LEU 134 HB3 0.01 -0.01 0.05 -0.04 1.64 1.66 2ficA1 LEU 134 HG 0.00 0.02 0.00 -0.04 1.64 1.62 2ficA1 LEU 134 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2ficA1 LEU 134 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2ficA1 THR 135 H 0.01 0.17 -0.45 -0.55 8.28 7.46 2ficA1 THR 135 HA 0.07 0.04 0.62 -0.75 4.39 4.36 2ficA1 THR 135 HB 0.10 -0.04 0.03 -0.04 4.32 4.36 2ficA1 THR 135 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2ficA1 MET 136 H 0.05 0.33 -0.23 -0.55 8.47 8.08 2ficA1 MET 136 HA 0.35 0.01 0.45 -0.75 4.52 4.58 2ficA1 MET 136 HB2 0.02 0.12 0.33 -0.04 2.15 2.58 2ficA1 MET 136 HB3 0.05 -0.05 -0.05 -0.04 2.03 1.94 2ficA1 MET 136 HG2 0.10 0.03 0.08 -0.04 2.63 2.79 2ficA1 MET 136 HG3 -0.04 -0.02 0.01 -0.04 2.56 2.47 2ficA1 MET 136 HE3 0.13 -0.00 0.07 -0.04 2.10 2.26 2ficA1 ASP 137 H 0.04 0.56 -0.04 -0.55 8.40 8.41 2ficA1 ASP 137 HA 0.02 0.01 0.55 -0.75 4.63 4.45 2ficA1 ASP 137 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 2ficA1 ASP 137 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2ficA1 THR 138 H 0.05 0.43 -0.16 -0.55 8.28 8.04 2ficA1 THR 138 HA 0.03 0.01 0.43 -0.75 4.39 4.11 2ficA1 THR 138 HB 0.07 0.07 0.14 -0.04 4.32 4.55 2ficA1 THR 138 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2ficA1 TYR 139 H 0.09 0.52 -0.10 -0.55 8.29 8.24 2ficA1 TYR 139 HA -0.09 0.00 0.45 -0.75 4.56 4.18 2ficA1 TYR 139 HB2 -0.50 -0.01 0.14 -0.04 3.06 2.64 2ficA1 TYR 139 HB3 -0.61 0.16 0.21 -0.04 2.98 2.70 2ficA1 TYR 139 HD2 -0.46 0.03 -0.00 -0.04 7.15 6.67 2ficA1 TYR 139 HE2 -0.09 -0.01 -0.05 -0.04 6.85 6.65 2ficA1 LEU 140 H 0.01 0.52 -0.16 -0.55 8.37 8.19 2ficA1 LEU 140 HA -0.20 0.01 0.48 -0.75 4.35 3.90 2ficA1 LEU 140 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 2ficA1 LEU 140 HB3 -0.09 -0.08 0.05 -0.04 1.64 1.47 2ficA1 LEU 140 HG -0.02 0.07 0.05 -0.04 1.64 1.70 2ficA1 LEU 140 HD13 -0.04 0.04 -0.07 -0.04 0.93 0.81 2ficA1 LEU 140 HD23 -0.47 -0.05 -0.05 -0.04 0.89 0.28 2ficA1 GLY 141 H 0.02 0.41 -0.35 -0.55 8.43 7.97 2ficA1 GLY 141 HA2 0.03 -0.02 0.41 -0.51 4.01 3.93 2ficA1 GLY 141 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 2ficA1 GLN 142 H 0.03 0.41 -0.34 -0.55 8.47 8.02 2ficA1 GLN 142 HA -0.02 0.07 0.68 -0.75 4.36 4.34 2ficA1 GLN 142 HB2 -0.13 -0.08 0.12 -0.04 2.15 2.02 2ficA1 GLN 142 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 2ficA1 GLN 142 HG2 -0.25 0.30 0.07 -0.04 2.40 2.47 2ficA1 GLN 142 HG3 -0.59 -0.11 -0.15 -0.04 2.39 1.50 2ficA1 GLN 142 HE21 0.01 -0.09 0.05 -0.04 6.97 6.90 2ficA1 GLN 142 HE22 -0.22 0.39 0.22 -0.04 7.69 8.03 2ficA1 PHE 143 H 0.28 0.51 -0.27 -0.55 8.34 8.32 2ficA1 PHE 143 HA 0.14 0.04 0.36 -0.75 4.62 4.41 2ficA1 PHE 143 HB2 -0.09 0.22 0.18 -0.04 3.15 3.43 2ficA1 PHE 143 HB3 -0.04 -0.08 0.02 -0.04 3.06 2.91 2ficA1 PHE 143 HD2 -0.58 0.03 0.05 -0.04 7.28 6.74 2ficA1 PHE 143 HE2 -0.86 0.04 -0.09 -0.04 7.38 6.42 2ficA1 PHE 143 HZ -0.34 -0.00 -0.10 -0.04 7.32 6.83 2ficA1 PRO 144 HA 0.12 0.03 0.39 -0.51 4.44 4.47 2ficA1 PRO 144 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 2ficA1 PRO 144 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2ficA1 PRO 144 HG2 0.05 0.09 0.09 -0.04 2.03 2.21 2ficA1 PRO 144 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 2ficA1 PRO 144 HD2 0.09 0.30 -0.15 -0.04 3.68 3.88 2ficA1 PRO 144 HD3 0.15 0.25 0.20 -0.04 3.65 4.21 2ficA1 ASP 145 H 0.04 0.28 -0.23 -0.55 8.40 7.95 2ficA1 ASP 145 HA 0.02 0.03 0.22 -0.75 4.63 4.14 2ficA1 ASP 145 HB2 0.01 0.03 0.08 -0.04 2.71 2.78 2ficA1 ASP 145 HB3 -0.01 0.10 0.02 -0.04 2.70 2.77 2ficA1 ILE 146 H 0.02 0.35 -0.19 -0.55 8.25 7.88 2ficA1 ILE 146 HA -0.10 0.03 0.65 -0.75 4.18 4.01 2ficA1 ILE 146 HB -0.01 0.15 0.17 -0.04 1.89 2.16 2ficA1 ILE 146 HG12 -0.11 -0.06 0.03 -0.04 1.49 1.31 2ficA1 ILE 146 HG13 -0.07 -0.02 0.05 -0.04 1.21 1.12 2ficA1 ILE 146 HG23 -0.53 -0.02 -0.10 -0.04 0.93 0.24 2ficA1 ILE 146 HD13 -0.15 0.03 -0.01 -0.04 0.88 0.71 2ficA1 LYS 147 H 0.15 0.72 0.00 -0.55 8.42 8.74 2ficA1 LYS 147 HA -0.03 -0.01 0.50 -0.75 4.32 4.02 2ficA1 LYS 147 HB2 0.37 0.09 0.09 -0.04 1.87 2.38 2ficA1 LYS 147 HB3 0.14 0.11 0.14 -0.04 1.79 2.14 2ficA1 LYS 147 HG2 0.13 -0.04 -0.03 -0.04 1.46 1.47 2ficA1 LYS 147 HG3 0.32 -0.04 0.06 -0.04 1.46 1.76 2ficA1 LYS 147 HD2 0.19 0.01 -0.03 -0.04 1.69 1.83 2ficA1 LYS 147 HD3 0.12 0.01 -0.02 -0.04 1.68 1.74 2ficA1 LYS 147 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.03 2ficA1 LYS 147 HE3 0.14 -0.01 -0.00 -0.04 2.99 3.08 2ficA1 SER 148 H 0.03 0.55 -0.10 -0.55 8.46 8.40 2ficA1 SER 148 HA 0.02 0.02 0.48 -0.75 4.49 4.26 2ficA1 SER 148 HB2 0.01 0.12 0.12 -0.04 3.95 4.16 2ficA1 SER 148 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2ficA1 ARG 149 H -0.03 0.49 -0.19 -0.55 8.46 8.18 2ficA1 ARG 149 HA -0.02 -0.02 0.48 -0.75 4.34 4.03 2ficA1 ARG 149 HB2 -0.06 0.12 0.28 -0.04 1.90 2.20 2ficA1 ARG 149 HB3 -0.05 -0.06 0.07 -0.04 1.80 1.73 2ficA1 ARG 149 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.61 2ficA1 ARG 149 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 2ficA1 ARG 149 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 2ficA1 ARG 149 HD3 -0.04 0.05 -0.04 -0.04 3.22 3.14 2ficA1 ILE 150 H -0.07 0.59 -0.14 -0.55 8.25 8.08 2ficA1 ILE 150 HA 0.06 0.00 0.49 -0.75 4.18 3.98 2ficA1 ILE 150 HB -0.07 0.16 0.19 -0.04 1.89 2.13 2ficA1 ILE 150 HG12 -0.13 -0.07 0.03 -0.04 1.49 1.29 2ficA1 ILE 150 HG13 -0.29 0.28 0.07 -0.04 1.21 1.22 2ficA1 ILE 150 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 2ficA1 ILE 150 HD13 -0.60 -0.02 -0.01 -0.04 0.88 0.20 2ficA1 ALA 151 H 0.01 0.47 -0.10 -0.55 8.40 8.24 2ficA1 ALA 151 HA 0.04 0.00 0.44 -0.75 4.34 4.07 2ficA1 ALA 151 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2ficA1 LYS 152 H 0.01 0.53 -0.17 -0.55 8.42 8.25 2ficA1 LYS 152 HA 0.02 0.00 0.47 -0.75 4.32 4.06 2ficA1 LYS 152 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 2ficA1 LYS 152 HB3 -0.00 0.05 0.16 -0.04 1.79 1.96 2ficA1 LYS 152 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.29 2ficA1 LYS 152 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2ficA1 LYS 152 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2ficA1 LYS 152 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2ficA1 LYS 152 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2ficA1 LYS 152 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2ficA1 ARG 153 H 0.01 0.69 -0.01 -0.55 8.46 8.61 2ficA1 ARG 153 HA 0.03 -0.02 0.50 -0.75 4.34 4.09 2ficA1 ARG 153 HB2 -0.06 0.05 0.12 -0.04 1.90 1.96 2ficA1 ARG 153 HB3 0.02 0.16 0.17 -0.04 1.80 2.10 2ficA1 ARG 153 HG2 0.03 -0.05 -0.24 -0.04 1.67 1.37 2ficA1 ARG 153 HG3 -0.27 -0.03 -0.06 -0.04 1.67 1.27 2ficA1 ARG 153 HD2 -0.42 0.04 -0.08 -0.04 3.22 2.72 2ficA1 ARG 153 HD3 -0.25 0.04 -0.04 -0.04 3.22 2.94 2ficA1 GLY 154 H 0.06 0.55 -0.24 -0.55 8.43 8.25 2ficA1 GLY 154 HA2 0.06 -0.03 0.45 -0.51 4.01 3.98 2ficA1 GLY 154 HA3 0.06 0.10 0.32 -0.51 4.01 3.97 2ficA1 ARG 155 H 0.04 0.49 -0.07 -0.55 8.46 8.37 2ficA1 ARG 155 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2ficA1 ARG 155 HB2 0.03 0.13 0.17 -0.04 1.90 2.19 2ficA1 ARG 155 HB3 0.02 -0.07 0.08 -0.04 1.80 1.80 2ficA1 ARG 155 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 2ficA1 ARG 155 HG3 0.03 0.22 0.14 -0.04 1.67 2.01 2ficA1 ARG 155 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2ficA1 ARG 155 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2ficA1 LYS 156 H 0.06 0.58 -0.10 -0.55 8.42 8.41 2ficA1 LYS 156 HA 0.06 0.01 0.43 -0.75 4.32 4.06 2ficA1 LYS 156 HB2 0.16 0.08 0.13 -0.04 1.87 2.19 2ficA1 LYS 156 HB3 0.13 -0.07 0.04 -0.04 1.79 1.85 2ficA1 LYS 156 HG2 0.04 0.23 0.03 -0.04 1.46 1.72 2ficA1 LYS 156 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 2ficA1 LYS 156 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2ficA1 LYS 156 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.59 2ficA1 LYS 156 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2ficA1 LYS 156 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2ficA1 LEU 157 H 0.05 0.48 -0.28 -0.55 8.37 8.08 2ficA1 LEU 157 HA -0.53 0.02 0.64 -0.75 4.35 3.73 2ficA1 LEU 157 HB2 -0.06 0.12 0.16 -0.04 1.64 1.81 2ficA1 LEU 157 HB3 -0.07 0.17 0.18 -0.04 1.64 1.88 2ficA1 LEU 157 HG -0.21 -0.02 0.03 -0.04 1.64 1.39 2ficA1 LEU 157 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2ficA1 LEU 157 HD23 -0.91 -0.03 0.08 -0.04 0.89 -0.01 2ficA1 VAL 158 H -0.01 0.43 0.00 -0.55 8.24 8.12 2ficA1 VAL 158 HA 0.01 0.02 0.55 -0.75 4.13 3.95 2ficA1 VAL 158 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 2ficA1 VAL 158 HG13 0.01 0.07 0.10 -0.04 0.97 1.10 2ficA1 VAL 158 HG23 0.01 0.05 0.01 -0.04 0.95 0.99 2ficA1 ASP 159 H 0.02 0.67 0.02 -0.55 8.40 8.57 2ficA1 ASP 159 HA 0.01 -0.00 0.44 -0.75 4.63 4.32 2ficA1 ASP 159 HB2 0.03 0.18 0.18 -0.04 2.71 3.06 2ficA1 ASP 159 HB3 0.05 0.19 0.12 -0.04 2.70 3.03 2ficA1 TYR 160 H 0.09 0.37 -0.41 -0.55 8.29 7.78 2ficA1 TYR 160 HA -0.05 0.01 0.51 -0.75 4.56 4.29 2ficA1 TYR 160 HB2 -0.06 0.15 0.03 -0.04 3.06 3.14 2ficA1 TYR 160 HB3 -0.23 0.13 0.27 -0.04 2.98 3.11 2ficA1 TYR 160 HD2 -0.14 0.04 -0.13 -0.04 7.15 6.87 2ficA1 TYR 160 HE2 -0.09 -0.01 -0.00 -0.04 6.85 6.71 2ficA1 ASP 161 H 0.08 0.68 0.09 -0.55 8.40 8.71 2ficA1 ASP 161 HA -0.16 -0.02 0.53 -0.75 4.63 4.23 2ficA1 ASP 161 HB2 0.03 0.13 0.28 -0.04 2.71 3.10 2ficA1 ASP 161 HB3 0.09 -0.04 0.02 -0.04 2.70 2.72 2ficA1 SER 162 H 0.01 0.66 -0.22 -0.55 8.46 8.36 2ficA1 SER 162 HA 0.11 0.04 0.53 -0.75 4.49 4.41 2ficA1 SER 162 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 2ficA1 SER 162 HB3 0.02 0.12 0.06 -0.04 3.93 4.09 2ficA1 ALA 163 H -0.06 0.33 -0.30 -0.55 8.40 7.82 2ficA1 ALA 163 HA -0.01 0.08 0.67 -0.75 4.34 4.32 2ficA1 ALA 163 HB3 -0.07 0.04 0.09 -0.04 1.41 1.42 2ficA1 ARG 164 H -0.22 0.49 -0.07 -0.55 8.46 8.11 2ficA1 ARG 164 HA -0.09 0.03 0.69 -0.75 4.34 4.23 2ficA1 ARG 164 HB2 -0.45 0.00 0.12 -0.04 1.90 1.53 2ficA1 ARG 164 HB3 -0.41 0.13 0.25 -0.04 1.80 1.72 2ficA1 ARG 164 HG2 -0.33 0.04 -0.12 -0.04 1.67 1.22 2ficA1 ARG 164 HG3 -0.14 -0.07 -0.04 -0.04 1.67 1.38 2ficA1 ARG 164 HD2 -0.12 -0.02 -0.00 -0.04 3.22 3.04 2ficA1 ARG 164 HD3 -0.30 0.01 0.02 -0.04 3.22 2.92 2ficA1 HIS 165 H -0.06 0.75 0.11 -0.55 8.41 8.67 2ficA1 HIS 165 HA -0.01 0.00 0.40 -0.75 4.63 4.27 2ficA1 HIS 165 HB2 0.00 0.09 0.18 -0.04 3.26 3.49 2ficA1 HIS 165 HB3 0.01 -0.01 0.08 -0.04 3.20 3.24 2ficA1 HIS 165 HD2 -0.02 0.01 -0.04 -0.04 6.97 6.87 2ficA1 HIS 165 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2ficA1 HIS 166 H 0.15 0.05 -1.22 -0.55 8.41 6.85 2ficA1 HIS 166 HA 0.03 0.13 0.81 -0.75 4.63 4.85 2ficA1 HIS 166 HB2 0.03 0.36 0.11 -0.04 3.26 3.72 2ficA1 HIS 166 HB3 0.04 0.03 0.05 -0.04 3.20 3.27 2ficA1 HIS 166 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 2ficA1 HIS 166 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2ficA1 TYR 167 H 0.20 0.47 0.11 -0.55 8.29 8.52 2ficA1 TYR 167 HA -0.00 -0.00 0.64 -0.75 4.56 4.44 2ficA1 TYR 167 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 2ficA1 TYR 167 HB3 -0.05 0.06 0.23 -0.04 2.98 3.19 2ficA1 TYR 167 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.03 2ficA1 TYR 167 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.81 2ficA1 GLU 168 H 0.05 0.66 -0.03 -0.55 8.60 8.74 2ficA1 GLU 168 HA -0.12 0.05 0.53 -0.75 4.29 4.00 2ficA1 SER 169 H -0.05 0.14 -0.51 -0.55 8.46 7.49 2ficA1 SER 169 HA -0.07 0.05 0.32 -0.75 4.49 4.04 2ficA1 LEU 170 H -0.14 0.43 -0.13 -0.55 8.37 7.98 2ficA1 LEU 170 HA -0.11 0.09 0.51 -0.75 4.35 4.10 2ficA1 LEU 170 HB2 -0.09 0.01 0.17 -0.04 1.64 1.69 2ficA1 LEU 170 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.41 2ficA1 LEU 170 HG -0.11 0.16 0.04 -0.04 1.64 1.69 2ficA1 LEU 170 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2ficA1 LEU 170 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 2ficA1 GLN 171 H -0.22 0.36 -0.10 -0.55 8.47 7.97 2ficA1 GLN 171 HA -0.15 -0.03 0.34 -0.75 4.36 3.77 2ficA1 GLN 171 HB2 -0.47 0.03 0.17 -0.04 2.15 1.84 2ficA1 GLN 171 HB3 -0.26 0.10 0.08 -0.04 2.02 1.90 2ficA1 GLN 171 HG2 -0.14 0.01 -0.08 -0.04 2.40 2.15 2ficA1 GLN 171 HG3 -0.16 -0.05 0.10 -0.04 2.39 2.24 2ficA1 GLN 171 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 2ficA1 GLN 171 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.55 2ficA1 THR 172 H -0.10 0.26 -0.61 -0.55 8.28 7.28 2ficA1 THR 172 HA -0.06 0.08 0.57 -0.75 4.39 4.23 2ficA1 THR 172 HB -0.06 0.11 0.04 -0.04 4.32 4.37 2ficA1 THR 172 HG23 -0.04 -0.03 0.03 -0.04 1.22 1.15 2ficA1 LYS 180 HA 0.03 -0.00 0.23 -0.75 4.32 3.83 2ficA1 LYS 180 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2ficA1 LYS 180 HB3 0.02 0.04 -0.07 -0.04 1.79 1.73 2ficA1 LYS 180 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 2ficA1 LYS 180 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2ficA1 LYS 180 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2ficA1 LYS 180 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2ficA1 LYS 180 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2ficA1 LYS 180 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2ficA1 ILE 181 H 0.03 0.23 0.19 -0.55 8.25 8.15 2ficA1 ILE 181 HA 0.08 0.10 0.78 -0.75 4.18 4.39 2ficA1 ILE 181 HB 0.01 0.03 0.14 -0.04 1.89 2.03 2ficA1 ILE 181 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.43 2ficA1 ILE 181 HG13 -0.02 -0.01 0.11 -0.04 1.21 1.25 2ficA1 ILE 181 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 2ficA1 ILE 181 HD13 -0.07 0.05 -0.20 -0.04 0.88 0.62 2ficA1 ALA 182 H 0.04 0.17 0.09 -0.55 8.40 8.16 2ficA1 ALA 182 HA 0.05 0.08 0.50 -0.75 4.34 4.21 2ficA1 ALA 182 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2ficA1 LYS 183 H 0.05 0.12 -0.59 -0.55 8.42 7.44 2ficA1 LYS 183 HA 0.02 0.08 0.37 -0.75 4.32 4.03 2ficA1 LYS 183 HB2 0.03 0.00 0.02 -0.04 1.87 1.87 2ficA1 LYS 183 HB3 0.04 0.16 0.03 -0.04 1.79 1.99 2ficA1 LYS 183 HG2 0.02 0.04 -0.05 -0.04 1.46 1.43 2ficA1 LYS 183 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.34 2ficA1 LYS 183 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2ficA1 LYS 183 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 2ficA1 LYS 183 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2ficA1 LYS 183 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2ficA1 ALA 184 H 0.09 0.35 -0.01 -0.55 8.40 8.29 2ficA1 ALA 184 HA 0.06 0.03 0.44 -0.75 4.34 4.12 2ficA1 ALA 184 HB3 0.21 0.04 0.13 -0.04 1.41 1.75 2ficA1 GLU 185 H 0.09 0.45 -0.22 -0.55 8.60 8.38 2ficA1 GLU 185 HA -0.46 0.03 0.52 -0.75 4.29 3.62 2ficA1 GLU 185 HB2 -0.45 -0.02 0.09 -0.04 2.09 1.67 2ficA1 GLU 185 HB3 0.05 0.20 0.12 -0.04 1.99 2.32 2ficA1 GLU 185 HG2 -0.05 0.06 -0.23 -0.04 2.34 2.07 2ficA1 GLU 185 HG3 -0.15 -0.07 -0.12 -0.04 2.34 1.95 2ficA1 GLU 186 H -0.02 0.32 -0.18 -0.55 8.60 8.17 2ficA1 GLU 186 HA -0.03 0.02 0.57 -0.75 4.29 4.09 2ficA1 GLU 186 HB2 -0.00 0.11 0.24 -0.04 2.09 2.39 2ficA1 GLU 186 HB3 -0.00 0.05 0.17 -0.04 1.99 2.17 2ficA1 GLU 186 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 2ficA1 GLU 186 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 2ficA1 GLU 187 H -0.01 0.53 0.00 -0.55 8.60 8.58 2ficA1 GLU 187 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2ficA1 GLU 187 HB2 -0.00 0.07 0.22 -0.04 2.09 2.33 2ficA1 GLU 187 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2ficA1 GLU 187 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2ficA1 GLU 187 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 2ficA1 LEU 188 H -0.09 0.46 -0.26 -0.55 8.37 7.93 2ficA1 LEU 188 HA -0.08 0.01 0.41 -0.75 4.35 3.94 2ficA1 LEU 188 HB2 -0.23 0.16 0.19 -0.04 1.64 1.71 2ficA1 LEU 188 HB3 -0.23 0.03 0.02 -0.04 1.64 1.43 2ficA1 LEU 188 HG -0.18 0.05 -0.31 -0.04 1.64 1.16 2ficA1 LEU 188 HD13 -0.29 -0.02 0.02 -0.04 0.93 0.60 2ficA1 LEU 188 HD23 -0.32 -0.02 0.02 -0.04 0.89 0.53 2ficA1 ILE 189 H -0.08 0.60 -0.03 -0.55 8.25 8.19 2ficA1 ILE 189 HA -0.00 -0.00 0.55 -0.75 4.18 3.97 2ficA1 ILE 189 HB -0.05 0.24 0.29 -0.04 1.89 2.33 2ficA1 ILE 189 HG12 -0.04 0.00 0.05 -0.04 1.49 1.46 2ficA1 ILE 189 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.18 2ficA1 ILE 189 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2ficA1 ILE 189 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 2ficA1 LYS 190 H -0.01 0.55 -0.14 -0.55 8.42 8.27 2ficA1 LYS 190 HA 0.01 0.04 0.51 -0.75 4.32 4.13 2ficA1 LYS 190 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 2ficA1 LYS 190 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 2ficA1 LYS 190 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2ficA1 LYS 190 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 2ficA1 LYS 190 HD2 -0.00 0.00 -0.14 -0.04 1.69 1.51 2ficA1 LYS 190 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2ficA1 LYS 190 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2ficA1 LYS 190 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2ficA1 ALA 191 H 0.03 0.59 -0.08 -0.55 8.40 8.40 2ficA1 ALA 191 HA 0.07 0.01 0.35 -0.75 4.34 4.03 2ficA1 ALA 191 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2ficA1 GLN 192 H 0.13 0.36 -0.40 -0.55 8.47 8.01 2ficA1 GLN 192 HA 0.17 0.04 0.63 -0.75 4.36 4.45 2ficA1 GLN 192 HB2 0.33 0.11 0.15 -0.04 2.15 2.70 2ficA1 GLN 192 HB3 0.11 0.10 0.20 -0.04 2.02 2.39 2ficA1 GLN 192 HG2 0.06 -0.02 -0.15 -0.04 2.40 2.25 2ficA1 GLN 192 HG3 0.06 -0.07 0.08 -0.04 2.39 2.42 2ficA1 GLN 192 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 2ficA1 GLN 192 HE22 0.05 0.04 0.02 -0.04 7.69 7.76 2ficA1 LYS 193 H 0.05 0.54 -0.04 -0.55 8.42 8.42 2ficA1 LYS 193 HA -0.00 0.01 0.47 -0.75 4.32 4.04 2ficA1 LYS 193 HB2 0.01 0.15 0.21 -0.04 1.87 2.20 2ficA1 LYS 193 HB3 0.01 0.09 0.12 -0.04 1.79 1.97 2ficA1 LYS 193 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2ficA1 LYS 193 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 2ficA1 LYS 193 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2ficA1 LYS 193 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2ficA1 LYS 193 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2ficA1 LYS 193 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2ficA1 VAL 194 H 0.05 0.28 -0.41 -0.55 8.24 7.61 2ficA1 VAL 194 HA -0.01 0.09 0.54 -0.75 4.13 3.99 2ficA1 VAL 194 HB 0.05 0.07 0.12 -0.04 2.12 2.31 2ficA1 VAL 194 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 2ficA1 VAL 194 HG23 0.01 0.03 -0.00 -0.04 0.95 0.94 2ficA1 PHE 195 H 0.14 0.39 -0.13 -0.55 8.34 8.19 2ficA1 PHE 195 HA -0.09 0.04 0.45 -0.75 4.62 4.26 2ficA1 PHE 195 HB2 -0.10 0.15 0.00 -0.04 3.15 3.16 2ficA1 PHE 195 HB3 -0.21 0.10 0.27 -0.04 3.06 3.18 2ficA1 PHE 195 HD2 -0.27 0.04 -0.04 -0.04 7.28 6.97 2ficA1 PHE 195 HE2 -0.25 0.01 -0.03 -0.04 7.38 7.07 2ficA1 PHE 195 HZ -0.25 -0.03 -0.02 -0.04 7.32 6.98 2ficA1 GLU 196 H -0.03 0.66 0.02 -0.55 8.60 8.71 2ficA1 GLU 196 HA -0.60 -0.03 0.41 -0.75 4.29 3.32 2ficA1 GLU 196 HB2 -0.06 0.25 0.17 -0.04 2.09 2.41 2ficA1 GLU 196 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.82 2ficA1 GLU 196 HG2 -0.07 -0.06 0.07 -0.04 2.34 2.24 2ficA1 GLU 196 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 2ficA1 GLU 197 H -0.14 0.32 -0.52 -0.55 8.60 7.72 2ficA1 GLU 197 HA -0.12 0.02 0.50 -0.75 4.29 3.94 2ficA1 GLU 197 HB2 -0.08 0.19 0.16 -0.04 2.09 2.32 2ficA1 GLU 197 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.84 2ficA1 GLU 197 HG2 -0.06 -0.08 0.07 -0.04 2.34 2.23 2ficA1 GLU 197 HG3 -0.06 0.04 0.10 -0.04 2.34 2.38 2ficA1 MET 198 H -0.23 0.40 -0.19 -0.55 8.47 7.90 2ficA1 MET 198 HA -0.14 0.07 0.76 -0.75 4.52 4.46 2ficA1 MET 198 HB2 -0.21 0.17 0.23 -0.04 2.15 2.30 2ficA1 MET 198 HB3 -0.18 -0.07 -0.01 -0.04 2.03 1.73 2ficA1 MET 198 HG2 -0.08 -0.05 0.09 -0.04 2.63 2.55 2ficA1 MET 198 HG3 -0.08 0.01 0.03 -0.04 2.56 2.48 2ficA1 MET 198 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2ficA1 ASN 199 H -0.60 0.52 -0.03 -0.55 8.53 7.87 2ficA1 ASN 199 HA -0.49 0.02 0.40 -0.75 4.76 3.95 2ficA1 ASN 199 HB2 -1.35 0.11 0.09 -0.04 2.88 1.68 2ficA1 ASN 199 HB3 -0.50 0.04 0.14 -0.04 2.79 2.43 2ficA1 ASN 199 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.82 2ficA1 ASN 199 HD22 -0.20 0.02 -0.01 -0.04 7.74 7.51 2ficA1 VAL 200 H -0.24 0.63 0.02 -0.55 8.24 8.09 2ficA1 VAL 200 HA -0.10 0.00 0.40 -0.75 4.13 3.68 2ficA1 VAL 200 HB -0.07 -0.03 0.03 -0.04 2.12 2.01 2ficA1 VAL 200 HG13 -0.10 0.03 0.08 -0.04 0.97 0.94 2ficA1 VAL 200 HG23 -0.10 0.05 0.07 -0.04 0.95 0.93 2ficA1 ASP 201 H -0.12 0.33 -0.37 -0.55 8.40 7.69 2ficA1 ASP 201 HA -0.05 0.02 0.33 -0.75 4.63 4.18 2ficA1 ASP 201 HB2 -0.08 0.13 0.20 -0.04 2.71 2.92 2ficA1 ASP 201 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.60 2ficA1 LEU 202 H -0.07 0.56 -0.08 -0.55 8.37 8.24 2ficA1 LEU 202 HA -0.01 -0.00 0.59 -0.75 4.35 4.17 2ficA1 LEU 202 HB2 0.04 0.14 0.14 -0.04 1.64 1.93 2ficA1 LEU 202 HB3 0.25 -0.08 0.03 -0.04 1.64 1.80 2ficA1 LEU 202 HG -0.04 0.03 0.06 -0.04 1.64 1.64 2ficA1 LEU 202 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 2ficA1 LEU 202 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 2ficA1 GLN 203 H -0.01 0.57 -0.17 -0.55 8.47 8.32 2ficA1 GLN 203 HA 0.13 -0.01 0.52 -0.75 4.36 4.25 2ficA1 GLN 203 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 2ficA1 GLN 203 HB3 0.03 -0.06 0.05 -0.04 2.02 2.00 2ficA1 GLN 203 HG2 -0.02 0.13 0.07 -0.04 2.40 2.53 2ficA1 GLN 203 HG3 -0.07 -0.08 -0.14 -0.04 2.39 2.06 2ficA1 GLN 203 HE21 0.08 -0.10 0.00 -0.04 6.97 6.90 2ficA1 GLN 203 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.58 2ficA1 GLU 204 H -0.00 0.46 -0.14 -0.55 8.60 8.38 2ficA1 GLU 204 HA 0.01 0.05 0.66 -0.75 4.29 4.26 2ficA1 GLU 204 HB2 -0.01 0.18 0.20 -0.04 2.09 2.42 2ficA1 GLU 204 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 2ficA1 GLU 204 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 2ficA1 GLU 204 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 2ficA1 GLU 205 H -0.00 0.31 -0.09 -0.55 8.60 8.26 2ficA1 GLU 205 HA -0.00 0.03 0.14 -0.75 4.29 3.70 2ficA1 GLU 205 HB2 -0.03 0.06 0.19 -0.04 2.09 2.26 2ficA1 GLU 205 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 2ficA1 GLU 205 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 2ficA1 GLU 205 HG3 -0.02 0.14 0.09 -0.04 2.34 2.51 2ficA1 LEU 206 H -0.01 0.58 0.02 -0.55 8.37 8.41 2ficA1 LEU 206 HA 0.00 0.03 0.44 -0.75 4.35 4.07 2ficA1 LEU 206 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 2ficA1 LEU 206 HB3 -0.09 -0.03 -0.00 -0.04 1.64 1.48 2ficA1 LEU 206 HG -0.11 0.06 0.12 -0.04 1.64 1.67 2ficA1 LEU 206 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.38 2ficA1 LEU 206 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.51 2ficA1 PRO 207 HA 0.16 0.01 0.54 -0.51 4.44 4.64 2ficA1 PRO 207 HB2 0.07 0.09 0.02 -0.04 2.28 2.42 2ficA1 PRO 207 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 2ficA1 PRO 207 HG2 0.03 0.25 0.14 -0.04 2.03 2.41 2ficA1 PRO 207 HG3 0.01 -0.06 0.09 -0.04 2.03 2.03 2ficA1 PRO 207 HD2 0.03 0.14 -0.48 -0.04 3.68 3.33 2ficA1 PRO 207 HD3 -0.01 0.05 0.10 -0.04 3.65 3.75 2ficA1 SER 208 H 0.06 0.40 -0.31 -0.55 8.46 8.06 2ficA1 SER 208 HA 0.08 0.01 0.44 -0.75 4.49 4.27 2ficA1 SER 208 HB2 0.04 -0.00 0.09 -0.04 3.95 4.03 2ficA1 SER 208 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 2ficA1 LEU 209 H 0.07 0.58 -0.04 -0.55 8.37 8.44 2ficA1 LEU 209 HA 0.06 0.03 0.59 -0.75 4.35 4.27 2ficA1 LEU 209 HB2 -0.04 0.06 0.15 -0.04 1.64 1.76 2ficA1 LEU 209 HB3 0.10 0.08 0.18 -0.04 1.64 1.95 2ficA1 LEU 209 HG -0.04 -0.03 -0.13 -0.04 1.64 1.40 2ficA1 LEU 209 HD13 -0.24 -0.01 0.03 -0.04 0.93 0.67 2ficA1 LEU 209 HD23 -0.52 -0.01 -0.04 -0.04 0.89 0.28 2ficA1 TRP 210 H 0.33 0.57 -0.10 -0.55 7.97 8.22 2ficA1 TRP 210 HA 0.11 -0.00 0.33 -0.75 4.62 4.30 2ficA1 TRP 210 HB2 0.07 0.02 0.11 -0.04 3.23 3.38 2ficA1 TRP 210 HB3 0.04 0.12 0.22 -0.04 3.23 3.58 2ficA1 TRP 210 HD1 0.03 0.03 -0.03 -0.04 7.22 7.21 2ficA1 TRP 210 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 2ficA1 TRP 210 HE3 0.10 0.02 -0.03 -0.04 7.59 7.63 2ficA1 TRP 210 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 2ficA1 TRP 210 HZ3 0.04 0.03 0.07 -0.04 7.13 7.24 2ficA1 TRP 210 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2ficA1 ASN 211 H 0.20 0.59 -0.13 -0.55 8.53 8.64 2ficA1 ASN 211 HA -0.14 -0.01 0.45 -0.75 4.76 4.32 2ficA1 ASN 211 HB2 0.07 0.13 0.15 -0.04 2.88 3.20 2ficA1 ASN 211 HB3 0.03 -0.07 0.04 -0.04 2.79 2.75 2ficA1 ASN 211 HD21 0.10 -0.05 -0.02 -0.04 7.03 7.02 2ficA1 ASN 211 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 2ficA1 SER 212 H 0.08 0.45 -0.33 -0.55 8.46 8.12 2ficA1 SER 212 HA 0.06 -0.04 0.35 -0.75 4.49 4.10 2ficA1 SER 212 HB2 0.12 -0.10 0.15 -0.04 3.95 4.08 2ficA1 SER 212 HB3 0.09 0.12 0.17 -0.04 3.93 4.26 2ficA1 ARG 213 H -0.02 0.52 -0.54 -0.55 8.46 7.87 2ficA1 ARG 213 HA 0.27 0.02 0.37 -0.75 4.34 4.25 2ficA1 ARG 213 HB2 0.11 -0.02 0.13 -0.04 1.90 2.08 2ficA1 ARG 213 HB3 -0.32 0.38 0.22 -0.04 1.80 2.04 2ficA1 ARG 213 HG2 -0.15 -0.03 -0.50 -0.04 1.67 0.95 2ficA1 ARG 213 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.57 2ficA1 ARG 213 HD2 -0.42 -0.05 -0.03 -0.04 3.22 2.68 2ficA1 ARG 213 HD3 -0.36 -0.03 0.01 -0.04 3.22 2.80 2ficA1 VAL 214 H -0.08 0.39 -0.10 -0.55 8.24 7.90 2ficA1 VAL 214 HA -0.04 0.03 0.37 -0.75 4.13 3.74 2ficA1 VAL 214 HB -0.06 0.06 0.16 -0.04 2.12 2.25 2ficA1 VAL 214 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.82 2ficA1 VAL 214 HG23 -0.18 0.02 0.08 -0.04 0.95 0.84 2ficA1 GLY 215 H 0.02 0.21 -0.05 -0.55 8.43 8.07 2ficA1 GLY 215 HA2 0.01 0.01 0.52 -0.51 4.01 4.04 2ficA1 GLY 215 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 2ficA1 PHE 216 H 0.16 0.48 -0.21 -0.55 8.34 8.21 2ficA1 PHE 216 HA -0.14 0.03 0.45 -0.75 4.62 4.20 2ficA1 PHE 216 HB2 -0.32 0.01 0.10 -0.04 3.15 2.90 2ficA1 PHE 216 HB3 -0.35 0.12 0.17 -0.04 3.06 2.97 2ficA1 PHE 216 HD2 -0.47 0.01 -0.01 -0.04 7.28 6.78 2ficA1 PHE 216 HE2 -0.39 0.01 -0.11 -0.04 7.38 6.85 2ficA1 PHE 216 HZ -0.25 -0.03 0.04 -0.04 7.32 7.04 2ficA1 TYR 217 H 0.20 0.59 0.02 -0.55 8.29 8.55 2ficA1 TYR 217 HA -0.34 0.04 0.67 -0.75 4.56 4.17 2ficA1 TYR 217 HB2 -0.06 0.11 0.23 -0.04 3.06 3.30 2ficA1 TYR 217 HB3 -0.03 -0.04 0.04 -0.04 2.98 2.91 2ficA1 TYR 217 HD2 0.09 0.13 0.07 -0.04 7.15 7.40 2ficA1 TYR 217 HE2 0.15 -0.00 -0.01 -0.04 6.85 6.95 2ficA1 VAL 218 H 0.03 0.68 0.02 -0.55 8.24 8.43 2ficA1 VAL 218 HA 0.04 -0.01 0.39 -0.75 4.13 3.78 2ficA1 VAL 218 HB -0.01 0.08 0.21 -0.04 2.12 2.37 2ficA1 VAL 218 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 2ficA1 VAL 218 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 2ficA1 ASN 219 H -0.09 0.62 -0.12 -0.55 8.53 8.39 2ficA1 ASN 219 HA -0.06 -0.01 0.38 -0.75 4.76 4.32 2ficA1 ASN 219 HB2 -0.12 0.15 0.20 -0.04 2.88 3.07 2ficA1 ASN 219 HB3 -0.08 -0.03 0.03 -0.04 2.79 2.67 2ficA1 ASN 219 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 2ficA1 ASN 219 HD22 0.01 0.00 -0.00 -0.04 7.74 7.70 2ficA1 THR 220 H -0.40 0.53 -0.14 -0.55 8.28 7.72 2ficA1 THR 220 HA -0.33 0.08 0.57 -0.75 4.39 3.95 2ficA1 THR 220 HB -0.66 0.06 0.27 -0.04 4.32 3.95 2ficA1 THR 220 HG23 -0.66 -0.03 -0.02 -0.04 1.22 0.48 2ficA1 PHE 221 H -0.04 0.71 0.03 -0.55 8.34 8.48 2ficA1 PHE 221 HA -0.13 0.00 0.53 -0.75 4.62 4.27 2ficA1 PHE 221 HB2 -0.09 0.18 0.15 -0.04 3.15 3.36 2ficA1 PHE 221 HB3 -0.06 -0.05 0.07 -0.04 3.06 2.98 2ficA1 PHE 221 HD2 -0.10 0.09 0.09 -0.04 7.28 7.31 2ficA1 PHE 221 HE2 -0.07 -0.01 0.01 -0.04 7.38 7.27 2ficA1 PHE 221 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 2ficA1 GLN 222 H -0.01 0.62 -0.12 -0.55 8.47 8.41 2ficA1 GLN 222 HA 0.02 0.02 0.57 -0.75 4.36 4.22 2ficA1 GLN 222 HB2 -0.02 0.12 0.16 -0.04 2.15 2.36 2ficA1 GLN 222 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.88 2ficA1 GLN 222 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 2ficA1 GLN 222 HG3 0.01 0.13 0.07 -0.04 2.39 2.56 2ficA1 GLN 222 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2ficA1 GLN 222 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2ficA1 SER 223 H -0.09 0.57 -0.18 -0.55 8.46 8.22 2ficA1 SER 223 HA -0.04 -0.01 0.46 -0.75 4.49 4.15 2ficA1 SER 223 HB2 -0.13 0.15 0.20 -0.04 3.95 4.13 2ficA1 SER 223 HB3 -0.07 -0.11 0.05 -0.04 3.93 3.76 2ficA1 ILE 224 H -0.13 0.56 -0.11 -0.55 8.25 8.02 2ficA1 ILE 224 HA -0.03 -0.01 0.40 -0.75 4.18 3.79 2ficA1 ILE 224 HB -0.15 0.10 0.17 -0.04 1.89 1.96 2ficA1 ILE 224 HG12 -0.18 -0.08 0.04 -0.04 1.49 1.23 2ficA1 ILE 224 HG13 -0.27 0.20 0.10 -0.04 1.21 1.20 2ficA1 ILE 224 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2ficA1 ILE 224 HD13 -0.55 -0.02 -0.02 -0.04 0.88 0.25 2ficA1 ALA 225 H 0.01 0.56 -0.15 -0.55 8.40 8.28 2ficA1 ALA 225 HA 0.07 -0.01 0.40 -0.75 4.34 4.04 2ficA1 ALA 225 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 2ficA1 GLY 226 H 0.01 0.58 -0.20 -0.55 8.43 8.28 2ficA1 GLY 226 HA2 0.01 0.00 0.49 -0.51 4.01 4.01 2ficA1 GLY 226 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 2ficA1 LEU 227 H 0.02 0.62 -0.01 -0.55 8.37 8.44 2ficA1 LEU 227 HA 0.02 0.04 0.53 -0.75 4.35 4.19 2ficA1 LEU 227 HB2 0.07 -0.06 0.11 -0.04 1.64 1.72 2ficA1 LEU 227 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 2ficA1 LEU 227 HG 0.05 0.15 0.20 -0.04 1.64 2.00 2ficA1 LEU 227 HD13 0.21 -0.02 -0.15 -0.04 0.93 0.93 2ficA1 LEU 227 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.65 2ficA1 GLU 228 H 0.07 0.68 -0.12 -0.55 8.60 8.68 2ficA1 GLU 228 HA -0.12 0.01 0.65 -0.75 4.29 4.08 2ficA1 GLU 228 HB2 0.13 0.12 0.15 -0.04 2.09 2.45 2ficA1 GLU 228 HB3 0.25 -0.07 0.02 -0.04 1.99 2.15 2ficA1 GLU 228 HG2 0.18 -0.07 0.01 -0.04 2.34 2.42 2ficA1 GLU 228 HG3 0.19 0.18 0.09 -0.04 2.34 2.76 2ficA1 GLU 229 H 0.06 0.66 -0.03 -0.55 8.60 8.74 2ficA1 GLU 229 HA 0.06 -0.02 0.51 -0.75 4.29 4.09 2ficA1 GLU 229 HB2 0.03 0.07 0.19 -0.04 2.09 2.34 2ficA1 GLU 229 HB3 0.02 0.16 0.20 -0.04 1.99 2.33 2ficA1 GLU 229 HG2 -0.00 -0.05 -0.20 -0.04 2.34 2.05 2ficA1 GLU 229 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 2ficA1 ASN 230 H -0.00 0.41 -0.34 -0.55 8.53 8.06 2ficA1 ASN 230 HA -0.04 0.02 0.38 -0.75 4.76 4.36 2ficA1 ASN 230 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 2ficA1 ASN 230 HB3 -0.01 0.10 0.15 -0.04 2.79 2.99 2ficA1 ASN 230 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.96 2ficA1 ASN 230 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 2ficA1 PHE 231 H -0.04 0.52 -0.05 -0.55 8.34 8.22 2ficA1 PHE 231 HA -0.32 0.01 0.46 -0.75 4.62 4.01 2ficA1 PHE 231 HB2 -0.61 0.01 0.15 -0.04 3.15 2.66 2ficA1 PHE 231 HB3 -0.84 0.07 0.23 -0.04 3.06 2.49 2ficA1 PHE 231 HD2 -1.10 0.04 -0.05 -0.04 7.28 6.13 2ficA1 PHE 231 HE2 -0.92 -0.01 -0.11 -0.04 7.38 6.29 2ficA1 PHE 231 HZ -2.72 0.00 -0.02 -0.04 7.32 4.54 2ficA1 HIS 232 H -0.17 0.80 -0.02 -0.55 8.41 8.48 2ficA1 HIS 232 HA -0.55 0.01 0.55 -0.75 4.63 3.89 2ficA1 HIS 232 HB2 -0.09 0.11 0.14 -0.04 3.26 3.38 2ficA1 HIS 232 HB3 -0.12 -0.04 0.04 -0.04 3.20 3.03 2ficA1 HIS 232 HD2 0.03 0.02 -0.10 -0.04 6.97 6.88 2ficA1 HIS 232 HE1 0.18 -0.01 -0.02 -0.04 7.75 7.86 2ficA1 LYS 233 H -0.07 0.61 -0.08 -0.55 8.42 8.32 2ficA1 LYS 233 HA -0.07 -0.00 0.46 -0.75 4.32 3.95 2ficA1 LYS 233 HB2 -0.07 0.11 0.20 -0.04 1.87 2.07 2ficA1 LYS 233 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 2ficA1 LYS 233 HG2 -0.04 -0.06 0.07 -0.04 1.46 1.39 2ficA1 LYS 233 HG3 -0.03 0.14 0.13 -0.04 1.46 1.66 2ficA1 LYS 233 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2ficA1 LYS 233 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 2ficA1 LYS 233 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 2ficA1 LYS 233 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 2ficA1 GLU 234 H -0.20 0.63 -0.14 -0.55 8.60 8.34 2ficA1 GLU 234 HA -0.13 0.01 0.34 -0.75 4.29 3.75 2ficA1 GLU 234 HB2 -0.23 0.11 0.18 -0.04 2.09 2.11 2ficA1 GLU 234 HB3 -0.15 -0.07 0.05 -0.04 1.99 1.77 2ficA1 GLU 234 HG2 -0.09 0.14 0.11 -0.04 2.34 2.46 2ficA1 GLU 234 HG3 -0.08 -0.04 0.03 -0.04 2.34 2.21 2ficA1 MET 235 H -0.52 0.63 -0.11 -0.55 8.47 7.92 2ficA1 MET 235 HA -0.33 0.00 0.46 -0.75 4.52 3.90 2ficA1 MET 235 HB2 -1.20 0.06 0.12 -0.04 2.15 1.09 2ficA1 MET 235 HB3 -0.61 0.07 0.13 -0.04 2.03 1.58 2ficA1 MET 235 HG2 -0.42 -0.00 -0.03 -0.04 2.63 2.14 2ficA1 MET 235 HG3 -0.21 -0.04 -0.16 -0.04 2.56 2.10 2ficA1 MET 235 HE3 -0.80 0.02 0.02 -0.04 2.10 1.30 2ficA1 SER 236 H -0.21 0.66 -0.12 -0.55 8.46 8.25 2ficA1 SER 236 HA -0.08 -0.01 0.50 -0.75 4.49 4.14 2ficA1 SER 236 HB2 -0.08 0.08 0.16 -0.04 3.95 4.07 2ficA1 SER 236 HB3 -0.09 0.18 0.19 -0.04 3.93 4.17 2ficA1 LYS 237 H -0.11 0.47 -0.20 -0.55 8.42 8.03 2ficA1 LYS 237 HA -0.05 0.01 0.45 -0.75 4.32 3.98 2ficA1 LYS 237 HB2 -0.07 0.15 0.14 -0.04 1.87 2.05 2ficA1 LYS 237 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 2ficA1 LYS 237 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 2ficA1 LYS 237 HG3 -0.08 0.32 0.12 -0.04 1.46 1.78 2ficA1 LYS 237 HD2 -0.06 0.00 0.02 -0.04 1.69 1.62 2ficA1 LYS 237 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2ficA1 LYS 237 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2ficA1 LYS 237 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.85 2ficA1 LEU 238 H -0.10 0.46 -0.11 -0.55 8.37 8.07 2ficA1 LEU 238 HA -0.03 -0.00 0.46 -0.75 4.35 4.01 2ficA1 LEU 238 HB2 -0.09 0.11 0.17 -0.04 1.64 1.79 2ficA1 LEU 238 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 2ficA1 LEU 238 HG -0.09 0.18 0.08 -0.04 1.64 1.76 2ficA1 LEU 238 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.68 2ficA1 LEU 238 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 2ficA1 ASN 239 H -0.06 0.65 -0.10 -0.55 8.53 8.48 2ficA1 ASN 239 HA 0.01 0.01 0.55 -0.75 4.76 4.58 2ficA1 ASN 239 HB2 -0.02 0.09 0.13 -0.04 2.88 3.04 2ficA1 ASN 239 HB3 0.01 -0.06 0.07 -0.04 2.79 2.77 2ficA1 ASN 239 HD21 -0.04 -0.07 -0.12 -0.04 7.03 6.77 2ficA1 ASN 239 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.63 2ficA1 GLN 240 H -0.03 0.59 -0.12 -0.55 8.47 8.36 2ficA1 GLN 240 HA -0.01 -0.00 0.49 -0.75 4.36 4.09 2ficA1 GLN 240 HB2 -0.02 0.08 0.16 -0.04 2.15 2.32 2ficA1 GLN 240 HB3 -0.02 0.12 0.15 -0.04 2.02 2.23 2ficA1 GLN 240 HG2 -0.01 -0.04 -0.09 -0.04 2.40 2.21 2ficA1 GLN 240 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.37 2ficA1 GLN 240 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 2ficA1 GLN 240 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.64 2ficA1 ASN 241 H -0.01 0.57 -0.14 -0.55 8.53 8.39 2ficA1 ASN 241 HA 0.00 -0.00 0.41 -0.75 4.76 4.41 2ficA1 ASN 241 HB2 -0.00 0.17 0.19 -0.04 2.88 3.20 2ficA1 ASN 241 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 2ficA1 ASN 241 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.86 2ficA1 ASN 241 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2ficA1 LEU 242 H 0.01 0.46 -0.15 -0.55 8.37 8.15 2ficA1 LEU 242 HA 0.05 0.02 0.54 -0.75 4.35 4.20 2ficA1 LEU 242 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 2ficA1 LEU 242 HB3 0.04 0.10 0.15 -0.04 1.64 1.89 2ficA1 LEU 242 HG 0.07 -0.01 -0.12 -0.04 1.64 1.53 2ficA1 LEU 242 HD13 0.11 -0.01 0.06 -0.04 0.93 1.04 2ficA1 LEU 242 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.92 2ficA1 ASN 243 H 0.02 0.60 -0.11 -0.55 8.53 8.49 2ficA1 ASN 243 HA 0.02 0.00 0.44 -0.75 4.76 4.47 2ficA1 ASN 243 HB2 0.01 0.14 0.17 -0.04 2.88 3.15 2ficA1 ASN 243 HB3 0.00 0.06 0.10 -0.04 2.79 2.91 2ficA1 ASN 243 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.96 2ficA1 ASN 243 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2ficA1 ASP 244 H 0.01 0.51 -0.19 -0.55 8.40 8.19 2ficA1 ASP 244 HA 0.00 0.00 0.36 -0.75 4.63 4.24 2ficA1 ASP 244 HB2 0.01 0.12 0.18 -0.04 2.71 2.98 2ficA1 ASP 244 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 2ficA1 VAL 245 H 0.04 0.43 -0.16 -0.55 8.24 7.99 2ficA1 VAL 245 HA 0.05 0.00 0.38 -0.75 4.13 3.80 2ficA1 VAL 245 HB 0.09 0.11 0.14 -0.04 2.12 2.42 2ficA1 VAL 245 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 2ficA1 VAL 245 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 2ficA1 LEU 246 H 0.04 0.49 -0.20 -0.55 8.37 8.15 2ficA1 LEU 246 HA -0.01 0.04 0.34 -0.75 4.35 3.98 2ficA1 LEU 246 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 2ficA1 LEU 246 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2ficA1 LEU 246 HG 0.09 0.15 0.08 -0.04 1.64 1.91 2ficA1 LEU 246 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 2ficA1 LEU 246 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2ficA1 VAL 247 H -0.01 0.54 -0.14 -0.55 8.24 8.09 2ficA1 VAL 247 HA -0.04 -0.02 0.39 -0.75 4.13 3.71 2ficA1 VAL 247 HB -0.01 0.13 0.15 -0.04 2.12 2.34 2ficA1 VAL 247 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.82 2ficA1 VAL 247 HG23 -0.01 0.04 0.05 -0.04 0.95 0.98 2ficA1 GLY 248 H -0.01 0.36 -0.48 -0.55 8.43 7.76 2ficA1 GLY 248 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 2ficA1 GLY 248 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 2ficA1 LEU 249 H -0.10 0.49 -0.54 -0.55 8.37 7.68 2ficA1 LEU 249 HA -0.15 0.15 0.72 -0.75 4.35 4.32 2ficA1 LEU 249 HB2 -0.25 0.27 0.13 -0.04 1.64 1.75 2ficA1 LEU 249 HB3 -0.47 -0.09 0.09 -0.04 1.64 1.13 2ficA1 LEU 249 HG -0.89 -0.09 0.04 -0.04 1.64 0.66 2ficA1 LEU 249 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 2ficA1 LEU 249 HD23 -0.29 -0.01 -0.03 -0.04 0.89 0.52