============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 10 1.000 14.280 -2.946 13.702 -99.200 -91.000 PHE 12 1.000 2.902 -5.603 11.749 -99.200 -91.000 PHE 31 1.000 5.394 10.778 -1.641 -99.200 -91.000 TYR 40 0.840 13.448 10.022 -21.834 -99.200 -91.000 HIS 51 0.900 19.594 19.494 9.260 -99.200 -91.000 TRP 54 1.040 19.294 11.347 -5.096 -99.200 -91.000 TRP6 54 1.020 17.670 10.954 -6.782 -99.200 -91.000 HIS 57 0.900 21.230 21.113 -10.619 -99.200 -91.000 TYR 61 0.840 20.256 11.008 -11.297 -99.200 -91.000 TYR 63 0.840 22.015 12.988 -1.110 -99.200 -91.000 TRP 74 1.040 14.732 18.782 0.212 -99.200 -91.000 TRP6 74 1.020 13.245 17.958 -1.437 -99.200 -91.000 PHE 81 1.000 9.942 9.371 8.170 -99.200 -91.000 HIS 82 0.900 16.185 12.446 13.224 -99.200 -91.000 TYR 94 0.840 26.954 -0.195 9.580 -99.200 -91.000 PHE 97 1.000 23.129 6.083 8.642 -99.200 -91.000 TYR 107 0.840 8.979 2.205 -5.725 -99.200 -91.000 HIS 116 0.900 19.270 3.293 -8.092 -99.200 -91.000 PHE 139 1.000 17.251 -3.941 -3.417 -99.200 -91.000 PHE 141 1.000 21.189 -8.311 -3.838 -99.200 -91.000 HIS 157 0.900 3.306 -2.379 6.415 -99.200 -91.000 TRP 163 1.040 20.330 -1.738 1.263 -99.200 -91.000 TRP6 163 1.020 20.407 -3.924 0.365 -99.200 -91.000 PHE 170 1.000 27.539 -5.908 -4.096 -99.200 -91.000 TYR 171 0.840 25.404 -0.283 -11.613 -99.200 -91.000 HIS 172 0.900 20.799 0.292 -5.292 -99.200 -91.000 PHE 181 1.000 -6.737 -2.781 0.448 -99.200 -91.000 HIS 182 0.900 -0.376 -2.860 4.130 -99.200 -91.000 TYR 190 0.840 3.329 5.871 0.696 -99.200 -91.000 PHE 194 1.000 15.307 7.014 7.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fdkA1 ALA 16 HA 0.35 -0.04 0.21 -0.75 4.34 4.11 2fdkA1 ALA 16 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 2fdkA1 ALA 17 H 0.25 0.11 0.11 -0.55 8.40 8.33 2fdkA1 ALA 17 HA 0.05 0.08 0.49 -0.75 4.34 4.20 2fdkA1 ALA 17 HB3 0.08 -0.00 0.15 -0.04 1.41 1.60 2fdkA1 GLY 18 H -0.01 0.20 0.21 -0.55 8.43 8.28 2fdkA1 GLY 18 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 2fdkA1 GLY 18 HA3 -0.03 0.06 0.51 -0.51 4.01 4.03 2fdkA1 ALA 19 H -0.04 0.30 -0.61 -0.55 8.40 7.50 2fdkA1 ALA 19 HA -0.25 0.11 0.66 -0.75 4.34 4.11 2fdkA1 ALA 19 HB3 -0.29 0.01 -0.02 -0.04 1.41 1.07 2fdkA1 VAL 20 H -0.45 0.55 0.29 -0.55 8.24 8.08 2fdkA1 VAL 20 HA -0.20 0.14 0.91 -0.75 4.13 4.22 2fdkA1 VAL 20 HB -0.24 -0.08 0.26 -0.04 2.12 2.01 2fdkA1 VAL 20 HG13 -0.17 -0.01 -0.08 -0.04 0.97 0.67 2fdkA1 VAL 20 HG23 -0.10 0.08 -0.07 -0.04 0.95 0.83 2fdkA1 ILE 21 H -0.22 0.21 0.11 -0.55 8.25 7.80 2fdkA1 ILE 21 HA -0.36 0.15 0.96 -0.75 4.18 4.19 2fdkA1 ILE 21 HB -0.15 0.00 0.17 -0.04 1.89 1.88 2fdkA1 ILE 21 HG12 -0.46 0.01 -0.13 -0.04 1.49 0.88 2fdkA1 ILE 21 HG13 -0.33 -0.01 -0.16 -0.04 1.21 0.66 2fdkA1 ILE 21 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.60 2fdkA1 ILE 21 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.71 2fdkA1 LEU 22 H -0.23 1.00 0.40 -0.55 8.37 8.99 2fdkA1 LEU 22 HA -0.09 0.18 0.96 -0.75 4.35 4.65 2fdkA1 LEU 22 HB2 -0.28 -0.04 0.29 -0.04 1.64 1.57 2fdkA1 LEU 22 HB3 -0.12 -0.02 0.12 -0.04 1.64 1.58 2fdkA1 LEU 22 HG -0.30 0.00 -0.29 -0.04 1.64 1.01 2fdkA1 LEU 22 HD13 -0.75 0.00 -0.05 -0.04 0.93 0.09 2fdkA1 LEU 22 HD23 -0.16 0.04 -0.09 -0.04 0.89 0.63 2fdkA1 ARG 23 H -0.04 0.25 0.02 -0.55 8.46 8.13 2fdkA1 ARG 23 HA -0.01 -0.08 0.52 -0.75 4.34 4.01 2fdkA1 ARG 23 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2fdkA1 ARG 23 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 2fdkA1 ARG 23 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 2fdkA1 ARG 23 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.63 2fdkA1 ARG 23 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2fdkA1 ARG 23 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2fdkA1 ARG 24 H 0.02 0.11 -0.09 -0.55 8.46 7.95 2fdkA1 ARG 24 HA 0.05 0.04 0.25 -0.75 4.34 3.92 2fdkA1 ARG 24 HB2 -0.02 0.26 0.04 -0.04 1.90 2.14 2fdkA1 ARG 24 HB3 -0.07 -0.07 0.16 -0.04 1.80 1.78 2fdkA1 ARG 24 HG2 -0.02 -0.10 -0.39 -0.04 1.67 1.12 2fdkA1 ARG 24 HG3 -0.09 0.02 -0.09 -0.04 1.67 1.47 2fdkA1 ARG 24 HD2 -0.05 -0.01 0.06 -0.04 3.22 3.17 2fdkA1 ARG 24 HD3 0.02 0.05 -0.01 -0.04 3.22 3.24 2fdkA1 PHE 25 H 0.16 0.29 -0.59 -0.55 8.34 7.63 2fdkA1 PHE 25 HA -0.02 0.04 0.33 -0.75 4.62 4.22 2fdkA1 PHE 25 HB2 -0.06 0.06 0.07 -0.04 3.15 3.18 2fdkA1 PHE 25 HB3 -0.06 0.01 0.13 -0.04 3.06 3.10 2fdkA1 PHE 25 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 2fdkA1 PHE 25 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.28 2fdkA1 PHE 25 HZ -0.04 0.02 -0.25 -0.04 7.32 7.01 2fdkA1 ALA 26 H 0.08 0.67 -0.13 -0.55 8.40 8.48 2fdkA1 ALA 26 HA -0.09 0.16 0.84 -0.75 4.34 4.50 2fdkA1 ALA 26 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2fdkA1 PHE 27 H 0.11 0.68 -0.31 -0.55 8.34 8.27 2fdkA1 PHE 27 HA -0.10 -0.00 0.38 -0.75 4.62 4.14 2fdkA1 PHE 27 HB2 -0.02 0.08 0.20 -0.04 3.15 3.36 2fdkA1 PHE 27 HB3 -0.04 0.02 0.14 -0.04 3.06 3.14 2fdkA1 PHE 27 HD2 0.08 0.01 -0.05 -0.04 7.28 7.28 2fdkA1 PHE 27 HE2 0.11 -0.01 -0.01 -0.04 7.38 7.43 2fdkA1 PHE 27 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.33 2fdkA1 ASN 28 H 0.03 0.23 -0.10 -0.55 8.53 8.15 2fdkA1 ASN 28 HA -0.14 0.09 0.44 -0.75 4.76 4.39 2fdkA1 ASN 28 HB2 -0.07 0.03 0.06 -0.04 2.88 2.86 2fdkA1 ASN 28 HB3 -0.04 0.01 0.01 -0.04 2.79 2.72 2fdkA1 ASN 28 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 2fdkA1 ASN 28 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 2fdkA1 ALA 29 H -0.08 0.15 -0.29 -0.55 8.40 7.63 2fdkA1 ALA 29 HA -0.04 0.10 0.62 -0.75 4.34 4.27 2fdkA1 ALA 29 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 2fdkA1 ALA 30 H -0.12 0.47 -0.27 -0.55 8.40 7.94 2fdkA1 ALA 30 HA -0.06 -0.01 0.28 -0.75 4.34 3.79 2fdkA1 ALA 30 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 2fdkA1 GLU 31 H -0.06 0.24 -0.15 -0.55 8.60 8.08 2fdkA1 GLU 31 HA 0.01 0.04 0.38 -0.75 4.29 3.97 2fdkA1 GLU 31 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2fdkA1 GLU 31 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2fdkA1 GLU 31 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 2fdkA1 GLU 31 HG3 -0.08 0.05 0.06 -0.04 2.34 2.33 2fdkA1 GLN 32 H -0.01 0.26 -0.12 -0.55 8.47 8.06 2fdkA1 GLN 32 HA 0.03 0.05 0.46 -0.75 4.36 4.14 2fdkA1 GLN 32 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 2fdkA1 GLN 32 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 2fdkA1 GLN 32 HG2 0.04 0.01 0.00 -0.04 2.40 2.41 2fdkA1 GLN 32 HG3 0.07 -0.07 -0.14 -0.04 2.39 2.21 2fdkA1 GLN 32 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 2fdkA1 GLN 32 HE22 0.05 -0.07 0.00 -0.04 7.69 7.63 2fdkA1 LEU 33 H 0.03 0.57 -0.17 -0.55 8.37 8.25 2fdkA1 LEU 33 HA 0.24 -0.04 0.34 -0.75 4.35 4.14 2fdkA1 LEU 33 HB2 -0.02 0.17 0.01 -0.04 1.64 1.76 2fdkA1 LEU 33 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.40 2fdkA1 LEU 33 HG 0.01 0.06 -0.15 -0.04 1.64 1.51 2fdkA1 LEU 33 HD13 -0.08 -0.00 -0.19 -0.04 0.93 0.61 2fdkA1 LEU 33 HD23 -0.10 0.00 -0.23 -0.04 0.89 0.52 2fdkA1 ILE 34 H 0.02 0.58 -0.16 -0.55 8.25 8.14 2fdkA1 ILE 34 HA -0.09 0.02 0.37 -0.75 4.18 3.72 2fdkA1 ILE 34 HB -0.00 0.13 0.13 -0.04 1.89 2.11 2fdkA1 ILE 34 HG12 -0.05 -0.04 -0.07 -0.04 1.49 1.28 2fdkA1 ILE 34 HG13 0.01 0.16 0.01 -0.04 1.21 1.35 2fdkA1 ILE 34 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.76 2fdkA1 ILE 34 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 2fdkA1 ARG 35 H 0.03 0.41 -0.21 -0.55 8.46 8.14 2fdkA1 ARG 35 HA 0.01 0.06 0.44 -0.75 4.34 4.10 2fdkA1 ARG 35 HB2 0.03 0.12 0.18 -0.04 1.90 2.19 2fdkA1 ARG 35 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 2fdkA1 ARG 35 HG2 0.02 -0.02 0.05 -0.04 1.67 1.67 2fdkA1 ARG 35 HG3 0.02 0.23 0.07 -0.04 1.67 1.95 2fdkA1 ARG 35 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 2fdkA1 ARG 35 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2fdkA1 ASP 36 H 0.08 0.50 -0.17 -0.55 8.40 8.27 2fdkA1 ASP 36 HA -0.01 0.04 0.54 -0.75 4.63 4.45 2fdkA1 ASP 36 HB2 0.24 0.10 0.12 -0.04 2.71 3.13 2fdkA1 ASP 36 HB3 -0.13 -0.05 0.05 -0.04 2.70 2.53 2fdkA1 ILE 37 H 0.09 0.46 -0.25 -0.55 8.25 8.01 2fdkA1 ILE 37 HA 0.09 0.04 0.42 -0.75 4.18 3.97 2fdkA1 ILE 37 HB -0.10 0.13 0.13 -0.04 1.89 2.02 2fdkA1 ILE 37 HG12 0.30 -0.03 -0.07 -0.04 1.49 1.66 2fdkA1 ILE 37 HG13 0.25 0.23 -0.03 -0.04 1.21 1.61 2fdkA1 ILE 37 HG23 0.06 -0.00 -0.23 -0.04 0.93 0.72 2fdkA1 ILE 37 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 2fdkA1 ASN 38 H 0.01 0.46 -0.18 -0.55 8.53 8.27 2fdkA1 ASN 38 HA 0.09 0.03 0.35 -0.75 4.76 4.47 2fdkA1 ASN 38 HB2 0.02 0.15 0.12 -0.04 2.88 3.13 2fdkA1 ASN 38 HB3 0.04 -0.04 0.01 -0.04 2.79 2.77 2fdkA1 ASN 38 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2fdkA1 ASN 38 HD22 0.01 -0.05 0.04 -0.04 7.74 7.70 2fdkA1 ASP 39 H -0.00 0.26 -0.41 -0.55 8.40 7.71 2fdkA1 ASP 39 HA -0.00 0.02 0.38 -0.75 4.63 4.28 2fdkA1 ASP 39 HB2 -0.01 0.05 0.15 -0.04 2.71 2.85 2fdkA1 ASP 39 HB3 -0.05 0.14 0.19 -0.04 2.70 2.94 2fdkA1 VAL 40 H -0.06 0.57 -0.08 -0.55 8.24 8.12 2fdkA1 VAL 40 HA -0.06 -0.02 0.46 -0.75 4.13 3.75 2fdkA1 VAL 40 HB -0.09 0.09 0.16 -0.04 2.12 2.24 2fdkA1 VAL 40 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 2fdkA1 VAL 40 HG23 -0.25 0.06 0.07 -0.04 0.95 0.80 2fdkA1 ALA 41 H -0.03 0.63 -0.17 -0.55 8.40 8.28 2fdkA1 ALA 41 HA -0.11 0.39 0.21 -0.75 4.34 4.08 2fdkA1 ALA 41 HB3 0.08 -0.03 0.04 -0.04 1.41 1.46 2fdkA1 SER 42 H 0.00 0.35 -0.61 -0.55 8.46 7.66 2fdkA1 SER 42 HA 0.02 -0.03 0.36 -0.75 4.49 4.09 2fdkA1 SER 42 HB2 0.01 -0.12 0.08 -0.04 3.95 3.87 2fdkA1 SER 42 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 2fdkA1 GLN 43 H -0.01 0.35 -0.19 -0.55 8.47 8.08 2fdkA1 GLN 43 HA -0.02 0.07 0.77 -0.75 4.36 4.43 2fdkA1 GLN 43 HB2 -0.02 -0.10 0.08 -0.04 2.15 2.08 2fdkA1 GLN 43 HB3 -0.01 0.06 0.20 -0.04 2.02 2.23 2fdkA1 GLN 43 HG2 -0.03 0.07 -0.24 -0.04 2.40 2.15 2fdkA1 GLN 43 HG3 -0.03 -0.05 0.05 -0.04 2.39 2.31 2fdkA1 GLN 43 HE21 -0.03 -0.08 -0.14 -0.04 6.97 6.68 2fdkA1 GLN 43 HE22 -0.06 0.13 -0.10 -0.04 7.69 7.63 2fdkA1 SER 44 H 0.00 0.61 0.10 -0.55 8.46 8.62 2fdkA1 SER 44 HA -0.02 0.11 0.87 -0.75 4.49 4.70 2fdkA1 SER 44 HB2 0.15 0.04 0.25 -0.04 3.95 4.35 2fdkA1 SER 44 HB3 0.27 -0.07 0.15 -0.04 3.93 4.25 2fdkA1 PRO 45 HA 0.03 0.07 0.52 -0.51 4.44 4.55 2fdkA1 PRO 45 HB2 0.06 -0.02 -0.05 -0.04 2.28 2.23 2fdkA1 PRO 45 HB3 0.08 -0.05 0.10 -0.04 2.02 2.10 2fdkA1 PRO 45 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 2fdkA1 PRO 45 HG3 0.03 0.17 -0.03 -0.04 2.03 2.16 2fdkA1 PRO 45 HD2 -0.00 -0.03 0.11 -0.04 3.68 3.72 2fdkA1 PRO 45 HD3 -0.01 0.37 -0.33 -0.04 3.65 3.64 2fdkA1 PHE 46 H 0.24 0.03 0.15 -0.55 8.34 8.21 2fdkA1 PHE 46 HA 0.10 0.27 0.44 -0.75 4.62 4.68 2fdkA1 PHE 46 HB2 0.08 -0.05 0.10 -0.04 3.15 3.24 2fdkA1 PHE 46 HB3 0.06 -0.06 -0.10 -0.04 3.06 2.92 2fdkA1 PHE 46 HD2 0.10 -0.02 -0.25 -0.04 7.28 7.06 2fdkA1 PHE 46 HE2 0.14 0.04 -0.28 -0.04 7.38 7.24 2fdkA1 PHE 46 HZ 0.25 -0.07 -0.21 -0.04 7.32 7.25 2fdkA1 ARG 47 H 0.21 0.63 0.43 -0.55 8.46 9.18 2fdkA1 ARG 47 HA 0.12 0.10 0.65 -0.75 4.34 4.46 2fdkA1 ARG 47 HB2 0.08 -0.03 0.04 -0.04 1.90 1.95 2fdkA1 ARG 47 HB3 0.10 0.13 -0.23 -0.04 1.80 1.76 2fdkA1 ARG 47 HG2 0.11 -0.08 -0.42 -0.04 1.67 1.24 2fdkA1 ARG 47 HG3 0.09 -0.03 -0.09 -0.04 1.67 1.60 2fdkA1 ARG 47 HD2 0.16 0.03 0.24 -0.04 3.22 3.62 2fdkA1 ARG 47 HD3 0.20 -0.10 -0.00 -0.04 3.22 3.28 2fdkA1 GLN 48 H 0.08 0.17 0.09 -0.55 8.47 8.26 2fdkA1 GLN 48 HA 0.07 0.19 0.82 -0.75 4.36 4.69 2fdkA1 GLN 48 HB2 0.05 -0.10 0.18 -0.04 2.15 2.24 2fdkA1 GLN 48 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 2fdkA1 GLN 48 HG2 0.02 0.23 -0.37 -0.04 2.40 2.24 2fdkA1 GLN 48 HG3 0.04 -0.17 -0.17 -0.04 2.39 2.05 2fdkA1 GLN 48 HE21 0.02 -0.12 -0.00 -0.04 6.97 6.82 2fdkA1 GLN 48 HE22 0.02 0.37 0.13 -0.04 7.69 8.17 2fdkA1 MET 49 H 0.11 0.20 0.20 -0.55 8.47 8.44 2fdkA1 MET 49 HA 0.08 0.05 0.38 -0.75 4.52 4.28 2fdkA1 MET 49 HB2 0.15 -0.04 0.05 -0.04 2.15 2.28 2fdkA1 MET 49 HB3 0.08 0.01 0.05 -0.04 2.03 2.12 2fdkA1 MET 49 HG2 0.12 0.03 0.03 -0.04 2.63 2.77 2fdkA1 MET 49 HG3 0.15 0.11 0.13 -0.04 2.56 2.90 2fdkA1 MET 49 HE3 0.19 0.08 0.02 -0.04 2.10 2.35 2fdkA1 VAL 50 H 0.05 0.16 0.14 -0.55 8.24 8.04 2fdkA1 VAL 50 HA 0.07 0.24 0.73 -0.75 4.13 4.42 2fdkA1 VAL 50 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2fdkA1 VAL 50 HG13 0.00 0.03 -0.29 -0.04 0.97 0.67 2fdkA1 VAL 50 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 2fdkA1 THR 51 H 0.13 0.76 0.31 -0.55 8.28 8.93 2fdkA1 THR 51 HA 0.18 0.10 0.38 -0.75 4.39 4.29 2fdkA1 THR 51 HB 0.17 0.02 0.14 -0.04 4.32 4.61 2fdkA1 THR 51 HG23 0.20 0.09 0.06 -0.04 1.22 1.52 2fdkA1 PRO 52 HA -0.08 0.18 0.46 -0.51 4.44 4.49 2fdkA1 PRO 52 HB2 -0.12 -0.04 0.03 -0.04 2.28 2.10 2fdkA1 PRO 52 HB3 -0.14 0.16 0.09 -0.04 2.02 2.09 2fdkA1 PRO 52 HG2 -0.58 -0.08 0.05 -0.04 2.03 1.38 2fdkA1 PRO 52 HG3 -0.31 0.35 0.16 -0.04 2.03 2.19 2fdkA1 PRO 52 HD2 -0.14 0.04 0.19 -0.04 3.68 3.74 2fdkA1 PRO 52 HD3 -0.13 0.11 0.21 -0.04 3.65 3.80 2fdkA1 GLY 53 H 0.05 0.04 -0.31 -0.55 8.43 7.66 2fdkA1 GLY 53 HA2 0.06 0.12 0.42 -0.51 4.01 4.11 2fdkA1 GLY 53 HA3 0.13 -0.03 0.23 -0.51 4.01 3.83 2fdkA1 GLY 54 H 0.06 0.56 -0.65 -0.55 8.43 7.86 2fdkA1 GLY 54 HA2 -0.03 0.07 0.18 -0.51 4.01 3.72 2fdkA1 GLY 54 HA3 -0.07 0.10 0.53 -0.51 4.01 4.06 2fdkA1 TYR 55 H 0.21 0.04 -0.03 -0.55 8.29 7.95 2fdkA1 TYR 55 HA 0.02 0.24 1.00 -0.75 4.56 5.07 2fdkA1 TYR 55 HB2 0.04 -0.10 -0.04 -0.04 3.06 2.92 2fdkA1 TYR 55 HB3 0.03 0.08 -0.08 -0.04 2.98 2.96 2fdkA1 TYR 55 HD2 0.01 -0.07 -0.31 -0.04 7.15 6.75 2fdkA1 TYR 55 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 2fdkA1 THR 56 H 0.07 0.16 0.12 -0.55 8.28 8.09 2fdkA1 THR 56 HA 0.07 0.21 0.64 -0.75 4.39 4.55 2fdkA1 THR 56 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 2fdkA1 THR 56 HG23 0.04 0.11 -0.14 -0.04 1.22 1.19 2fdkA1 MET 57 H 0.08 0.61 0.24 -0.55 8.47 8.85 2fdkA1 MET 57 HA 0.06 -0.03 0.48 -0.75 4.52 4.28 2fdkA1 MET 57 HB2 0.07 0.08 0.19 -0.04 2.15 2.45 2fdkA1 MET 57 HB3 0.02 -0.12 0.16 -0.04 2.03 2.06 2fdkA1 MET 57 HG2 0.08 -0.06 0.05 -0.04 2.63 2.66 2fdkA1 MET 57 HG3 0.12 0.09 0.09 -0.04 2.56 2.83 2fdkA1 MET 57 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 2fdkA1 SER 58 H 0.02 0.09 0.24 -0.55 8.46 8.27 2fdkA1 SER 58 HA 0.01 0.14 0.57 -0.75 4.49 4.46 2fdkA1 SER 58 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2fdkA1 SER 58 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 2fdkA1 VAL 59 H -0.05 -0.01 0.01 -0.55 8.24 7.64 2fdkA1 VAL 59 HA -0.29 0.12 0.70 -0.75 4.13 3.91 2fdkA1 VAL 59 HB -0.17 -0.07 0.05 -0.04 2.12 1.89 2fdkA1 VAL 59 HG13 -0.64 0.05 -0.14 -0.04 0.97 0.20 2fdkA1 VAL 59 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.63 2fdkA1 ALA 60 H -0.18 0.50 0.35 -0.55 8.40 8.53 2fdkA1 ALA 60 HA 0.07 0.13 0.57 -0.75 4.34 4.35 2fdkA1 ALA 60 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2fdkA1 MET 61 H 0.20 0.58 0.36 -0.55 8.47 9.06 2fdkA1 MET 61 HA 0.32 0.34 1.17 -0.75 4.52 5.59 2fdkA1 MET 61 HB2 0.16 -0.02 0.05 -0.04 2.15 2.30 2fdkA1 MET 61 HB3 0.10 0.03 0.16 -0.04 2.03 2.29 2fdkA1 MET 61 HG2 0.02 0.02 -0.27 -0.04 2.63 2.35 2fdkA1 MET 61 HG3 0.08 0.00 -0.35 -0.04 2.56 2.25 2fdkA1 MET 61 HE3 -0.20 -0.01 -0.11 -0.04 2.10 1.73 2fdkA1 THR 62 H 0.01 0.54 0.46 -0.55 8.28 8.73 2fdkA1 THR 62 HA 0.07 0.09 0.49 -0.75 4.39 4.29 2fdkA1 THR 62 HB -0.49 0.04 -0.22 -0.04 4.32 3.60 2fdkA1 THR 62 HG23 -0.55 -0.02 -0.18 -0.04 1.22 0.42 2fdkA1 ASN 63 H -0.07 0.32 0.26 -0.55 8.53 8.49 2fdkA1 ASN 63 HA -0.27 0.23 1.05 -0.75 4.76 5.01 2fdkA1 ASN 63 HB2 -2.23 -0.01 -0.01 -0.04 2.88 0.59 2fdkA1 ASN 63 HB3 -0.75 0.12 0.10 -0.04 2.79 2.22 2fdkA1 ASN 63 HD21 -0.40 0.46 -0.04 -0.04 7.03 7.01 2fdkA1 ASN 63 HD22 -1.85 -0.06 -0.18 -0.04 7.74 5.62 2fdkA1 CYS 64 H -0.16 0.40 0.37 -0.55 8.50 8.56 2fdkA1 CYS 64 HA 0.04 0.32 0.62 -0.75 4.58 4.80 2fdkA1 CYS 64 HB2 -0.13 0.15 -0.25 -0.04 2.97 2.70 2fdkA1 CYS 64 HB3 -0.12 0.00 -0.08 -0.04 2.97 2.73 2fdkA1 GLY 65 H 0.02 0.66 0.12 -0.55 8.43 8.68 2fdkA1 GLY 65 HA2 0.07 -0.20 0.31 -0.51 4.01 3.69 2fdkA1 GLY 65 HA3 0.04 0.11 0.71 -0.51 4.01 4.37 2fdkA1 HIS 66 H 0.29 0.10 0.20 -0.55 8.41 8.45 2fdkA1 HIS 66 HA 0.09 0.06 0.48 -0.75 4.63 4.51 2fdkA1 HIS 66 HB2 0.04 0.02 0.28 -0.04 3.26 3.55 2fdkA1 HIS 66 HB3 0.05 -0.00 0.02 -0.04 3.20 3.22 2fdkA1 HIS 66 HD2 0.03 0.01 0.04 -0.04 6.97 7.01 2fdkA1 HIS 66 HE1 0.05 -0.03 0.03 -0.04 7.75 7.75 2fdkA1 LEU 67 H 0.13 0.57 0.19 -0.55 8.37 8.71 2fdkA1 LEU 67 HA 0.22 0.23 0.74 -0.75 4.35 4.79 2fdkA1 LEU 67 HB2 0.04 -0.08 -0.11 -0.04 1.64 1.45 2fdkA1 LEU 67 HB3 0.19 -0.04 -0.19 -0.04 1.64 1.56 2fdkA1 LEU 67 HG 0.10 -0.06 -0.27 -0.04 1.64 1.37 2fdkA1 LEU 67 HD13 -0.03 -0.03 -0.27 -0.04 0.93 0.56 2fdkA1 LEU 67 HD23 0.14 0.04 -0.27 -0.04 0.89 0.76 2fdkA1 GLY 68 H 0.17 0.55 0.17 -0.55 8.43 8.77 2fdkA1 GLY 68 HA2 -0.41 0.07 0.83 -0.51 4.01 3.98 2fdkA1 GLY 68 HA3 -1.60 0.08 0.20 -0.51 4.01 2.17 2fdkA1 TRP 69 H -0.02 0.09 0.06 -0.55 7.97 7.56 2fdkA1 TRP 69 HA -0.60 0.11 0.48 -0.75 4.62 3.85 2fdkA1 TRP 69 HB2 -0.46 -0.03 0.01 -0.04 3.23 2.71 2fdkA1 TRP 69 HB3 -0.27 -0.02 0.06 -0.04 3.23 2.96 2fdkA1 TRP 69 HD1 -0.87 -0.01 -0.14 -0.04 7.22 6.15 2fdkA1 TRP 69 HE1 -0.19 -0.02 -0.09 -0.04 10.20 9.85 2fdkA1 TRP 69 HE3 -0.16 0.00 -0.30 -0.04 7.59 7.09 2fdkA1 TRP 69 HZ2 -1.07 -0.01 -0.08 -0.04 7.44 6.24 2fdkA1 TRP 69 HZ3 -0.11 -0.01 -0.12 -0.04 7.13 6.85 2fdkA1 TRP 69 HH2 -0.40 -0.02 -0.11 -0.04 7.19 6.63 2fdkA1 THR 70 H -1.03 0.56 0.38 -0.55 8.28 7.64 2fdkA1 THR 70 HA -0.50 0.05 0.59 -0.75 4.39 3.78 2fdkA1 THR 70 HB 0.15 0.08 -0.29 -0.04 4.32 4.23 2fdkA1 THR 70 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.01 2fdkA1 THR 71 H -0.22 0.11 0.15 -0.55 8.28 7.78 2fdkA1 THR 71 HA -0.12 0.05 0.75 -0.75 4.39 4.31 2fdkA1 THR 71 HB 0.02 0.09 0.03 -0.04 4.32 4.41 2fdkA1 THR 71 HG23 0.17 -0.03 -0.15 -0.04 1.22 1.17 2fdkA1 HIS 72 H -0.09 0.84 0.46 -0.55 8.41 9.07 2fdkA1 HIS 72 HA -0.08 0.17 0.85 -0.75 4.63 4.81 2fdkA1 HIS 72 HB2 -0.11 0.06 -0.18 -0.04 3.26 2.99 2fdkA1 HIS 72 HB3 -0.11 0.02 -0.11 -0.04 3.20 2.95 2fdkA1 HIS 72 HD2 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2fdkA1 HIS 72 HE1 -0.03 0.04 0.01 -0.04 7.75 7.73 2fdkA1 ARG 73 H -1.14 0.14 0.16 -0.55 8.46 7.07 2fdkA1 ARG 73 HA -0.19 0.18 0.57 -0.75 4.34 4.14 2fdkA1 ARG 73 HB2 -0.41 -0.04 0.12 -0.04 1.90 1.54 2fdkA1 ARG 73 HB3 -0.18 0.03 0.07 -0.04 1.80 1.68 2fdkA1 ARG 73 HG2 -0.19 0.06 0.03 -0.04 1.67 1.53 2fdkA1 ARG 73 HG3 -0.41 -0.02 0.08 -0.04 1.67 1.29 2fdkA1 ARG 73 HD2 -0.17 -0.02 0.03 -0.04 3.22 3.02 2fdkA1 ARG 73 HD3 -0.12 0.01 0.02 -0.04 3.22 3.09 2fdkA1 GLN 74 H -0.07 0.06 -0.08 -0.55 8.47 7.84 2fdkA1 GLN 74 HA -0.05 0.19 0.70 -0.75 4.36 4.44 2fdkA1 GLN 74 HB2 0.12 0.01 0.01 -0.04 2.15 2.25 2fdkA1 GLN 74 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2fdkA1 GLN 74 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 2fdkA1 GLN 74 HG3 0.04 0.02 0.01 -0.04 2.39 2.41 2fdkA1 GLN 74 HE21 -0.04 0.03 -0.09 -0.04 6.97 6.83 2fdkA1 GLN 74 HE22 -0.07 -0.06 -0.12 -0.04 7.69 7.40 2fdkA1 GLY 75 H -0.12 0.26 -0.68 -0.55 8.43 7.35 2fdkA1 GLY 75 HA2 -0.36 0.00 0.25 -0.51 4.01 3.38 2fdkA1 GLY 75 HA3 -0.14 0.22 0.94 -0.51 4.01 4.52 2fdkA1 TYR 76 H -0.08 0.17 0.19 -0.55 8.29 8.02 2fdkA1 TYR 76 HA -0.30 0.20 1.02 -0.75 4.56 4.73 2fdkA1 TYR 76 HB2 0.13 -0.00 0.07 -0.04 3.06 3.22 2fdkA1 TYR 76 HB3 -0.22 0.04 0.07 -0.04 2.98 2.82 2fdkA1 TYR 76 HD2 -0.09 0.04 -0.01 -0.04 7.15 7.04 2fdkA1 TYR 76 HE2 0.11 -0.00 -0.00 -0.04 6.85 6.91 2fdkA1 LEU 77 H -0.48 0.62 0.36 -0.55 8.37 8.33 2fdkA1 LEU 77 HA -0.03 0.07 0.42 -0.75 4.35 4.05 2fdkA1 LEU 77 HB2 -0.03 0.04 0.09 -0.04 1.64 1.71 2fdkA1 LEU 77 HB3 -0.03 0.17 -0.03 -0.04 1.64 1.71 2fdkA1 LEU 77 HG -0.15 -0.05 -0.34 -0.04 1.64 1.06 2fdkA1 LEU 77 HD13 -0.17 0.02 -0.43 -0.04 0.93 0.31 2fdkA1 LEU 77 HD23 -0.35 -0.02 -0.18 -0.04 0.89 0.31 2fdkA1 TYR 78 H 0.19 0.21 0.15 -0.55 8.29 8.29 2fdkA1 TYR 78 HA 0.00 0.23 0.75 -0.75 4.56 4.78 2fdkA1 TYR 78 HB2 0.06 0.07 0.06 -0.04 3.06 3.21 2fdkA1 TYR 78 HB3 0.06 -0.04 -0.16 -0.04 2.98 2.80 2fdkA1 TYR 78 HD2 0.09 0.06 -0.25 -0.04 7.15 7.01 2fdkA1 TYR 78 HE2 0.16 -0.04 -0.27 -0.04 6.85 6.65 2fdkA1 SER 79 H 0.23 0.62 0.30 -0.55 8.46 9.06 2fdkA1 SER 79 HA 0.12 0.18 0.78 -0.75 4.49 4.82 2fdkA1 SER 79 HB2 0.04 0.01 -0.16 -0.04 3.95 3.80 2fdkA1 SER 79 HB3 0.25 0.12 0.06 -0.04 3.93 4.32 2fdkA1 PRO 80 HA 0.32 0.34 0.75 -0.51 4.44 5.34 2fdkA1 PRO 80 HB2 0.09 0.01 0.13 -0.04 2.28 2.46 2fdkA1 PRO 80 HB3 0.13 0.01 0.10 -0.04 2.02 2.22 2fdkA1 PRO 80 HG2 0.04 0.03 -0.03 -0.04 2.03 2.03 2fdkA1 PRO 80 HG3 0.06 0.01 0.04 -0.04 2.03 2.11 2fdkA1 PRO 80 HD2 0.07 0.09 0.22 -0.04 3.68 4.03 2fdkA1 PRO 80 HD3 0.10 0.14 0.11 -0.04 3.65 3.96 2fdkA1 ILE 81 H 0.09 0.07 -0.33 -0.55 8.25 7.52 2fdkA1 ILE 81 HA -0.30 0.20 0.80 -0.75 4.18 4.12 2fdkA1 ILE 81 HB -0.09 -0.05 -0.12 -0.04 1.89 1.58 2fdkA1 ILE 81 HG12 -0.03 -0.12 -0.32 -0.04 1.49 0.98 2fdkA1 ILE 81 HG13 -0.05 -0.00 -0.16 -0.04 1.21 0.96 2fdkA1 ILE 81 HG23 -0.19 0.02 -0.51 -0.04 0.93 0.20 2fdkA1 ILE 81 HD13 -0.08 0.06 -0.23 -0.04 0.88 0.59 2fdkA1 ASP 82 H -0.81 0.89 0.13 -0.55 8.40 8.07 2fdkA1 ASP 82 HA -1.81 0.14 0.54 -0.75 4.63 2.75 2fdkA1 ASP 82 HB2 -1.68 0.11 0.01 -0.04 2.71 1.11 2fdkA1 ASP 82 HB3 -0.68 -0.03 0.20 -0.04 2.70 2.15 2fdkA1 PRO 83 HA -0.11 0.07 0.33 -0.51 4.44 4.23 2fdkA1 PRO 83 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2fdkA1 PRO 83 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2fdkA1 PRO 83 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 2fdkA1 PRO 83 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 2fdkA1 PRO 83 HD2 -0.13 0.05 0.24 -0.04 3.68 3.80 2fdkA1 PRO 83 HD3 0.05 0.33 0.25 -0.04 3.65 4.24 2fdkA1 GLN 84 H -0.18 0.03 -0.40 -0.55 8.47 7.38 2fdkA1 GLN 84 HA -0.05 0.17 0.68 -0.75 4.36 4.40 2fdkA1 GLN 84 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.09 2fdkA1 GLN 84 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 2fdkA1 GLN 84 HG2 -0.03 0.04 -0.22 -0.04 2.40 2.15 2fdkA1 GLN 84 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2fdkA1 GLN 84 HE21 0.04 0.03 -0.08 -0.04 6.97 6.92 2fdkA1 GLN 84 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 2fdkA1 THR 85 H -0.22 0.04 -0.01 -0.55 8.28 7.54 2fdkA1 THR 85 HA -0.09 0.19 0.79 -0.75 4.39 4.53 2fdkA1 THR 85 HB -0.11 0.03 0.14 -0.04 4.32 4.34 2fdkA1 THR 85 HG23 -0.10 0.06 0.10 -0.04 1.22 1.23 2fdkA1 ASN 86 H -0.20 0.52 -0.02 -0.55 8.53 8.28 2fdkA1 ASN 86 HA -0.15 0.01 0.19 -0.75 4.76 4.06 2fdkA1 ASN 86 HB2 -0.08 0.25 -0.04 -0.04 2.88 2.97 2fdkA1 ASN 86 HB3 -0.08 -0.09 0.14 -0.04 2.79 2.72 2fdkA1 ASN 86 HD21 -0.06 0.06 -0.04 -0.04 7.03 6.95 2fdkA1 ASN 86 HD22 -0.09 -0.05 -0.05 -0.04 7.74 7.52 2fdkA1 LYS 87 H -0.23 0.00 -0.35 -0.55 8.42 7.29 2fdkA1 LYS 87 HA -0.12 0.16 0.80 -0.75 4.32 4.40 2fdkA1 LYS 87 HB2 -0.15 0.02 -0.04 -0.04 1.87 1.66 2fdkA1 LYS 87 HB3 -0.10 0.01 0.09 -0.04 1.79 1.75 2fdkA1 LYS 87 HG2 -0.08 0.00 -0.15 -0.04 1.46 1.19 2fdkA1 LYS 87 HG3 -0.10 0.22 -0.22 -0.04 1.46 1.33 2fdkA1 LYS 87 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2fdkA1 LYS 87 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 2fdkA1 LYS 87 HE2 -0.07 0.02 0.05 -0.04 2.99 2.95 2fdkA1 LYS 87 HE3 -0.08 0.05 0.01 -0.04 2.99 2.93 2fdkA1 PRO 88 HA -0.17 0.21 0.65 -0.51 4.44 4.62 2fdkA1 PRO 88 HB2 -0.05 0.01 0.02 -0.04 2.28 2.23 2fdkA1 PRO 88 HB3 -0.03 0.10 0.17 -0.04 2.02 2.21 2fdkA1 PRO 88 HG2 -0.05 -0.03 0.08 -0.04 2.03 2.00 2fdkA1 PRO 88 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 2fdkA1 PRO 88 HD2 -0.08 0.08 0.19 -0.04 3.68 3.83 2fdkA1 PRO 88 HD3 -0.09 0.12 0.21 -0.04 3.65 3.86 2fdkA1 TRP 89 H 0.08 0.27 0.09 -0.55 7.97 7.86 2fdkA1 TRP 89 HA -0.04 0.04 0.44 -0.75 4.62 4.31 2fdkA1 TRP 89 HB2 -0.01 0.18 -0.19 -0.04 3.23 3.16 2fdkA1 TRP 89 HB3 -0.03 0.10 -0.23 -0.04 3.23 3.03 2fdkA1 TRP 89 HD1 0.02 0.10 -0.29 -0.04 7.22 7.01 2fdkA1 TRP 89 HE1 0.01 0.18 -0.21 -0.04 10.20 10.15 2fdkA1 TRP 89 HE3 -0.04 0.22 0.11 -0.04 7.59 7.84 2fdkA1 TRP 89 HZ2 -0.02 0.05 -0.10 -0.04 7.44 7.32 2fdkA1 TRP 89 HZ3 -0.04 0.04 0.08 -0.04 7.13 7.17 2fdkA1 TRP 89 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2fdkA1 PRO 90 HA 0.02 0.02 0.47 -0.51 4.44 4.43 2fdkA1 PRO 90 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.34 2fdkA1 PRO 90 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.10 2fdkA1 PRO 90 HG2 0.03 0.15 0.26 -0.04 2.03 2.43 2fdkA1 PRO 90 HG3 0.02 0.01 0.13 -0.04 2.03 2.15 2fdkA1 PRO 90 HD2 0.24 0.44 0.43 -0.04 3.68 4.74 2fdkA1 PRO 90 HD3 0.21 0.09 0.26 -0.04 3.65 4.17 2fdkA1 ALA 91 H -0.02 0.06 0.14 -0.55 8.40 8.04 2fdkA1 ALA 91 HA -0.00 0.11 0.42 -0.75 4.34 4.11 2fdkA1 ALA 91 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2fdkA1 MET 92 H 0.04 0.11 0.11 -0.55 8.47 8.19 2fdkA1 MET 92 HA -0.18 0.16 0.48 -0.75 4.52 4.22 2fdkA1 MET 92 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 2fdkA1 MET 92 HB3 -0.25 -0.01 0.07 -0.04 2.03 1.79 2fdkA1 MET 92 HG2 -0.14 0.02 -0.22 -0.04 2.63 2.25 2fdkA1 MET 92 HG3 0.03 0.02 -0.14 -0.04 2.56 2.43 2fdkA1 MET 92 HE3 0.08 0.02 -0.34 -0.04 2.10 1.81 2fdkA1 PRO 93 HA -0.02 0.10 0.41 -0.51 4.44 4.43 2fdkA1 PRO 93 HB2 -0.07 -0.15 0.03 -0.04 2.28 2.05 2fdkA1 PRO 93 HB3 -0.17 0.14 0.10 -0.04 2.02 2.05 2fdkA1 PRO 93 HG2 -1.06 -0.17 0.03 -0.04 2.03 0.79 2fdkA1 PRO 93 HG3 -0.97 0.15 0.02 -0.04 2.03 1.18 2fdkA1 PRO 93 HD2 -0.75 0.06 0.17 -0.04 3.68 3.11 2fdkA1 PRO 93 HD3 -0.43 0.39 0.22 -0.04 3.65 3.79 2fdkA1 GLN 94 H 0.08 0.20 0.16 -0.55 8.47 8.35 2fdkA1 GLN 94 HA 0.23 0.13 0.41 -0.75 4.36 4.37 2fdkA1 GLN 94 HB2 0.08 0.09 0.13 -0.04 2.15 2.41 2fdkA1 GLN 94 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 2fdkA1 GLN 94 HG2 0.07 -0.03 -0.25 -0.04 2.40 2.16 2fdkA1 GLN 94 HG3 0.07 0.02 0.02 -0.04 2.39 2.46 2fdkA1 GLN 94 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 2fdkA1 GLN 94 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.59 2fdkA1 SER 95 H 0.13 0.12 -0.16 -0.55 8.46 8.00 2fdkA1 SER 95 HA 0.12 0.06 0.29 -0.75 4.49 4.20 2fdkA1 SER 95 HB2 0.16 0.02 -0.09 -0.04 3.95 4.00 2fdkA1 SER 95 HB3 0.12 0.03 0.01 -0.04 3.93 4.05 2fdkA1 PHE 96 H 0.47 0.14 -0.54 -0.55 8.34 7.85 2fdkA1 PHE 96 HA 0.21 0.02 0.34 -0.75 4.62 4.44 2fdkA1 PHE 96 HB2 0.06 0.27 0.02 -0.04 3.15 3.46 2fdkA1 PHE 96 HB3 0.40 0.01 -0.14 -0.04 3.06 3.29 2fdkA1 PHE 96 HD2 -0.02 -0.10 -0.14 -0.04 7.28 6.99 2fdkA1 PHE 96 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.24 2fdkA1 PHE 96 HZ -0.01 0.03 -0.14 -0.04 7.32 7.16 2fdkA1 HIS 97 H 0.23 0.48 -0.07 -0.55 8.41 8.51 2fdkA1 HIS 97 HA 0.05 0.04 0.34 -0.75 4.63 4.30 2fdkA1 HIS 97 HB2 0.08 -0.00 0.16 -0.04 3.26 3.45 2fdkA1 HIS 97 HB3 0.04 -0.01 -0.05 -0.04 3.20 3.14 2fdkA1 HIS 97 HD2 0.07 -0.00 -0.20 -0.04 6.97 6.79 2fdkA1 HIS 97 HE1 0.06 0.07 0.01 -0.04 7.75 7.85 2fdkA1 ASN 98 H 0.15 0.73 -0.13 -0.55 8.53 8.74 2fdkA1 ASN 98 HA 0.05 0.04 0.39 -0.75 4.76 4.49 2fdkA1 ASN 98 HB2 0.06 0.02 0.08 -0.04 2.88 3.01 2fdkA1 ASN 98 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.73 2fdkA1 ASN 98 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.93 2fdkA1 ASN 98 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.63 2fdkA1 LEU 99 H 0.04 0.53 -0.06 -0.55 8.37 8.33 2fdkA1 LEU 99 HA 0.05 -0.01 0.36 -0.75 4.35 4.00 2fdkA1 LEU 99 HB2 0.01 0.03 0.13 -0.04 1.64 1.76 2fdkA1 LEU 99 HB3 -0.05 0.09 0.08 -0.04 1.64 1.73 2fdkA1 LEU 99 HG -0.01 -0.05 -0.06 -0.04 1.64 1.48 2fdkA1 LEU 99 HD13 0.03 -0.00 -0.29 -0.04 0.93 0.63 2fdkA1 LEU 99 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.88 2fdkA1 CYS 100 H -0.22 0.57 -0.28 -0.55 8.50 8.01 2fdkA1 CYS 100 HA -0.33 -0.02 0.38 -0.75 4.58 3.85 2fdkA1 CYS 100 HB2 -1.61 0.02 0.04 -0.04 2.97 1.38 2fdkA1 CYS 100 HB3 -0.41 0.13 0.10 -0.04 2.97 2.75 2fdkA1 GLN 101 H -0.05 0.60 -0.03 -0.55 8.47 8.44 2fdkA1 GLN 101 HA 0.03 0.08 0.42 -0.75 4.36 4.14 2fdkA1 GLN 101 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 2fdkA1 GLN 101 HB3 0.02 0.04 0.18 -0.04 2.02 2.22 2fdkA1 GLN 101 HG2 0.02 -0.05 -0.21 -0.04 2.40 2.12 2fdkA1 GLN 101 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 2fdkA1 GLN 101 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 2fdkA1 GLN 101 HE22 0.02 0.15 0.02 -0.04 7.69 7.83 2fdkA1 ARG 102 H 0.04 0.64 -0.11 -0.55 8.46 8.49 2fdkA1 ARG 102 HA 0.07 0.00 0.39 -0.75 4.34 4.05 2fdkA1 ARG 102 HB2 0.20 0.08 0.09 -0.04 1.90 2.22 2fdkA1 ARG 102 HB3 0.23 -0.05 0.02 -0.04 1.80 1.96 2fdkA1 ARG 102 HG2 0.05 -0.05 0.01 -0.04 1.67 1.65 2fdkA1 ARG 102 HG3 0.05 0.27 0.03 -0.04 1.67 1.98 2fdkA1 ARG 102 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2fdkA1 ARG 102 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 2fdkA1 ALA 103 H 0.03 0.48 -0.30 -0.55 8.40 8.07 2fdkA1 ALA 103 HA -0.69 0.00 0.41 -0.75 4.34 3.30 2fdkA1 ALA 103 HB3 -0.23 0.01 0.07 -0.04 1.41 1.22 2fdkA1 ALA 104 H -0.08 0.80 0.05 -0.55 8.40 8.62 2fdkA1 ALA 104 HA -0.11 -0.04 0.34 -0.75 4.34 3.78 2fdkA1 ALA 104 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2fdkA1 THR 105 H 0.01 0.74 -0.19 -0.55 8.28 8.29 2fdkA1 THR 105 HA 0.02 -0.09 0.09 -0.75 4.39 3.65 2fdkA1 THR 105 HB 0.02 0.10 0.11 -0.04 4.32 4.52 2fdkA1 THR 105 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 2fdkA1 ALA 106 H -0.06 0.53 -0.26 -0.55 8.40 8.07 2fdkA1 ALA 106 HA -0.04 -0.02 0.42 -0.75 4.34 3.95 2fdkA1 ALA 106 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 2fdkA1 ALA 107 H -0.09 0.34 -0.42 -0.55 8.40 7.68 2fdkA1 ALA 107 HA -0.11 0.05 0.58 -0.75 4.34 4.11 2fdkA1 ALA 107 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 2fdkA1 GLY 108 H -0.04 0.36 -0.36 -0.55 8.43 7.84 2fdkA1 GLY 108 HA2 -0.12 -0.00 0.29 -0.51 4.01 3.67 2fdkA1 GLY 108 HA3 -0.23 0.14 0.86 -0.51 4.01 4.27 2fdkA1 TYR 109 H 0.12 0.82 0.03 -0.55 8.29 8.70 2fdkA1 TYR 109 HA -0.03 0.19 0.95 -0.75 4.56 4.92 2fdkA1 TYR 109 HB2 -0.11 -0.01 0.11 -0.04 3.06 3.02 2fdkA1 TYR 109 HB3 -0.01 -0.12 0.09 -0.04 2.98 2.90 2fdkA1 TYR 109 HD2 -0.10 -0.02 -0.15 -0.04 7.15 6.83 2fdkA1 TYR 109 HE2 -0.11 0.09 -0.02 -0.04 6.85 6.77 2fdkA1 PRO 110 HA 0.05 0.11 0.46 -0.51 4.44 4.55 2fdkA1 PRO 110 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 2fdkA1 PRO 110 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2fdkA1 PRO 110 HG2 0.00 0.01 -0.04 -0.04 2.03 1.96 2fdkA1 PRO 110 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.01 2fdkA1 PRO 110 HD2 -0.04 0.19 0.05 -0.04 3.68 3.84 2fdkA1 PRO 110 HD3 -0.04 0.14 -0.33 -0.04 3.65 3.38 2fdkA1 ASP 111 H 0.10 0.06 -0.36 -0.55 8.40 7.65 2fdkA1 ASP 111 HA 0.04 0.20 0.68 -0.75 4.63 4.80 2fdkA1 ASP 111 HB2 0.08 -0.00 -0.02 -0.04 2.71 2.72 2fdkA1 ASP 111 HB3 0.05 0.00 0.01 -0.04 2.70 2.73 2fdkA1 PHE 112 H 0.26 0.16 -0.33 -0.55 8.34 7.87 2fdkA1 PHE 112 HA 0.02 -0.02 0.32 -0.75 4.62 4.18 2fdkA1 PHE 112 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 2fdkA1 PHE 112 HB3 -0.01 0.06 0.05 -0.04 3.06 3.12 2fdkA1 PHE 112 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.07 2fdkA1 PHE 112 HE2 -0.01 -0.06 -0.12 -0.04 7.38 7.14 2fdkA1 PHE 112 HZ 0.03 -0.00 -0.26 -0.04 7.32 7.05 2fdkA1 GLN 113 H -0.31 0.13 0.06 -0.55 8.47 7.80 2fdkA1 GLN 113 HA -0.22 0.19 0.83 -0.75 4.36 4.40 2fdkA1 GLN 113 HB2 -0.13 -0.06 0.19 -0.04 2.15 2.12 2fdkA1 GLN 113 HB3 -0.11 -0.02 0.06 -0.04 2.02 1.91 2fdkA1 GLN 113 HG2 -0.05 0.41 -0.21 -0.04 2.40 2.50 2fdkA1 GLN 113 HG3 -0.05 -0.09 -0.02 -0.04 2.39 2.19 2fdkA1 GLN 113 HE21 -0.01 -0.09 -0.09 -0.04 6.97 6.74 2fdkA1 GLN 113 HE22 -0.00 0.05 -0.58 -0.04 7.69 7.11 2fdkA1 PRO 114 HA -0.34 0.07 0.37 -0.51 4.44 4.03 2fdkA1 PRO 114 HB2 0.13 -0.01 0.01 -0.04 2.28 2.37 2fdkA1 PRO 114 HB3 -0.18 0.02 -0.16 -0.04 2.02 1.66 2fdkA1 PRO 114 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 2fdkA1 PRO 114 HG3 -0.02 0.01 -0.06 -0.04 2.03 1.92 2fdkA1 PRO 114 HD2 -0.23 0.17 0.07 -0.04 3.68 3.65 2fdkA1 PRO 114 HD3 -1.02 0.12 -0.27 -0.04 3.65 2.45 2fdkA1 ASP 115 H -0.07 0.42 0.50 -0.55 8.40 8.71 2fdkA1 ASP 115 HA 0.04 0.18 0.94 -0.75 4.63 5.03 2fdkA1 ASP 115 HB2 -0.02 -0.07 0.27 -0.04 2.71 2.85 2fdkA1 ASP 115 HB3 -0.10 0.13 0.07 -0.04 2.70 2.76 2fdkA1 ALA 116 H 0.03 0.28 0.26 -0.55 8.40 8.43 2fdkA1 ALA 116 HA 0.01 0.32 0.77 -0.75 4.34 4.69 2fdkA1 ALA 116 HB3 0.05 -0.03 -0.09 -0.04 1.41 1.29 2fdkA1 CYS 117 H -0.09 0.60 0.28 -0.55 8.50 8.74 2fdkA1 CYS 117 HA -0.25 0.29 0.95 -0.75 4.58 4.82 2fdkA1 CYS 117 HB2 -0.34 -0.04 -0.15 -0.04 2.97 2.40 2fdkA1 CYS 117 HB3 -0.12 -0.01 0.10 -0.04 2.97 2.91 2fdkA1 LEU 118 H -0.10 0.60 0.27 -0.55 8.37 8.60 2fdkA1 LEU 118 HA -0.12 0.18 0.89 -0.75 4.35 4.55 2fdkA1 LEU 118 HB2 -0.05 -0.07 0.12 -0.04 1.64 1.60 2fdkA1 LEU 118 HB3 -0.09 -0.01 0.22 -0.04 1.64 1.72 2fdkA1 LEU 118 HG -0.08 -0.01 -0.29 -0.04 1.64 1.21 2fdkA1 LEU 118 HD13 0.05 0.05 0.04 -0.04 0.93 1.03 2fdkA1 LEU 118 HD23 -0.48 -0.02 -0.08 -0.04 0.89 0.28 2fdkA1 ILE 119 H -0.05 0.74 0.41 -0.55 8.25 8.80 2fdkA1 ILE 119 HA 0.08 0.27 1.07 -0.75 4.18 4.84 2fdkA1 ILE 119 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 2fdkA1 ILE 119 HG12 0.11 -0.05 -0.22 -0.04 1.49 1.28 2fdkA1 ILE 119 HG13 -0.01 0.12 -0.16 -0.04 1.21 1.11 2fdkA1 ILE 119 HG23 0.38 -0.01 -0.18 -0.04 0.93 1.08 2fdkA1 ILE 119 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 2fdkA1 ASN 120 H 0.16 0.61 0.34 -0.55 8.53 9.10 2fdkA1 ASN 120 HA 0.11 0.28 1.03 -0.75 4.76 5.43 2fdkA1 ASN 120 HB2 0.21 -0.04 0.06 -0.04 2.88 3.06 2fdkA1 ASN 120 HB3 -0.19 0.01 -0.09 -0.04 2.79 2.48 2fdkA1 ASN 120 HD21 -0.10 -0.01 -0.14 -0.04 7.03 6.73 2fdkA1 ASN 120 HD22 0.13 -0.02 -0.14 -0.04 7.74 7.67 2fdkA1 ARG 121 H -0.11 0.84 0.38 -0.55 8.46 9.01 2fdkA1 ARG 121 HA -0.29 0.26 1.05 -0.75 4.34 4.61 2fdkA1 ARG 121 HB2 -1.04 -0.01 -0.10 -0.04 1.90 0.70 2fdkA1 ARG 121 HB3 -0.55 -0.04 0.10 -0.04 1.80 1.27 2fdkA1 ARG 121 HG2 -0.46 -0.02 -0.25 -0.04 1.67 0.90 2fdkA1 ARG 121 HG3 -1.07 -0.00 -0.06 -0.04 1.67 0.50 2fdkA1 ARG 121 HD2 -0.35 -0.01 -0.09 -0.04 3.22 2.72 2fdkA1 ARG 121 HD3 -0.99 0.00 -0.09 -0.04 3.22 2.10 2fdkA1 TYR 122 H -0.06 0.75 0.32 -0.55 8.29 8.75 2fdkA1 TYR 122 HA -0.09 0.13 1.09 -0.75 4.56 4.94 2fdkA1 TYR 122 HB2 -0.09 -0.04 0.11 -0.04 3.06 3.00 2fdkA1 TYR 122 HB3 -0.05 0.09 -0.07 -0.04 2.98 2.91 2fdkA1 TYR 122 HD2 -0.03 0.08 -0.37 -0.04 7.15 6.79 2fdkA1 TYR 122 HE2 0.02 -0.03 -0.32 -0.04 6.85 6.47 2fdkA1 ALA 123 H -0.03 0.17 0.18 -0.55 8.40 8.16 2fdkA1 ALA 123 HA -0.04 0.18 0.74 -0.75 4.34 4.46 2fdkA1 ALA 123 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 2fdkA1 PRO 124 HA 0.03 0.15 0.37 -0.51 4.44 4.48 2fdkA1 PRO 124 HB2 0.02 -0.03 0.14 -0.04 2.28 2.36 2fdkA1 PRO 124 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 2fdkA1 PRO 124 HG2 0.03 -0.05 0.18 -0.04 2.03 2.15 2fdkA1 PRO 124 HG3 0.02 0.12 0.15 -0.04 2.03 2.28 2fdkA1 PRO 124 HD2 0.01 0.01 0.26 -0.04 3.68 3.92 2fdkA1 PRO 124 HD3 -0.00 0.38 0.36 -0.04 3.65 4.34 2fdkA1 GLY 125 H 0.03 0.72 0.24 -0.55 8.43 8.88 2fdkA1 GLY 125 HA2 0.03 -0.03 0.31 -0.51 4.01 3.80 2fdkA1 GLY 125 HA3 0.03 0.09 0.66 -0.51 4.01 4.28 2fdkA1 ALA 126 H 0.06 0.58 -0.40 -0.55 8.40 8.09 2fdkA1 ALA 126 HA 0.05 -0.01 0.34 -0.75 4.34 3.97 2fdkA1 ALA 126 HB3 0.09 -0.01 0.07 -0.04 1.41 1.51 2fdkA1 LYS 127 H 0.08 0.19 0.21 -0.55 8.42 8.35 2fdkA1 LYS 127 HA 0.17 0.21 0.37 -0.75 4.32 4.32 2fdkA1 LYS 127 HB2 0.05 0.08 0.06 -0.04 1.87 2.02 2fdkA1 LYS 127 HB3 0.05 0.07 -0.23 -0.04 1.79 1.64 2fdkA1 LYS 127 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 2fdkA1 LYS 127 HG3 0.04 -0.09 -0.20 -0.04 1.46 1.16 2fdkA1 LYS 127 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 2fdkA1 LYS 127 HD3 0.02 0.08 -0.01 -0.04 1.68 1.73 2fdkA1 LYS 127 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2fdkA1 LYS 127 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 2fdkA1 LEU 128 H 0.09 0.74 0.13 -0.55 8.37 8.79 2fdkA1 LEU 128 HA 0.03 0.05 0.76 -0.75 4.35 4.44 2fdkA1 LEU 128 HB2 0.18 0.03 -0.19 -0.04 1.64 1.61 2fdkA1 LEU 128 HB3 0.16 -0.15 0.15 -0.04 1.64 1.77 2fdkA1 LEU 128 HG 0.00 0.19 -0.11 -0.04 1.64 1.68 2fdkA1 LEU 128 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.72 2fdkA1 LEU 128 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2fdkA1 SER 129 H 0.01 0.08 0.07 -0.55 8.46 8.07 2fdkA1 SER 129 HA -0.01 0.01 0.38 -0.75 4.49 4.12 2fdkA1 SER 129 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 2fdkA1 SER 129 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.96 2fdkA1 LEU 130 H -0.03 0.00 0.10 -0.55 8.37 7.89 2fdkA1 LEU 130 HA -0.07 0.33 0.24 -0.75 4.35 4.10 2fdkA1 LEU 130 HB2 -0.08 -0.07 0.06 -0.04 1.64 1.51 2fdkA1 LEU 130 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.51 2fdkA1 LEU 130 HG -0.09 -0.07 -0.02 -0.04 1.64 1.43 2fdkA1 LEU 130 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.72 2fdkA1 LEU 130 HD23 -0.10 -0.00 -0.35 -0.04 0.89 0.40 2fdkA1 HIS 131 H -0.28 0.35 0.42 -0.55 8.41 8.35 2fdkA1 HIS 131 HA 0.16 0.02 0.50 -0.75 4.63 4.56 2fdkA1 HIS 131 HB2 -0.09 -0.09 0.15 -0.04 3.26 3.20 2fdkA1 HIS 131 HB3 -0.08 0.15 -0.18 -0.04 3.20 3.04 2fdkA1 HIS 131 HD2 -0.26 0.08 -0.38 -0.04 6.97 6.36 2fdkA1 HIS 131 HE1 -0.20 -0.07 -0.18 -0.04 7.75 7.26 2fdkA1 GLN 132 H 0.01 0.19 0.17 -0.55 8.47 8.30 2fdkA1 GLN 132 HA -0.29 0.32 0.84 -0.75 4.36 4.48 2fdkA1 GLN 132 HB2 -0.24 -0.09 -0.01 -0.04 2.15 1.77 2fdkA1 GLN 132 HB3 -0.19 0.07 -0.13 -0.04 2.02 1.72 2fdkA1 GLN 132 HG2 -0.61 0.25 -0.34 -0.04 2.40 1.66 2fdkA1 GLN 132 HG3 -1.85 -0.18 -0.42 -0.04 2.39 -0.10 2fdkA1 GLN 132 HE21 -0.13 -0.10 0.03 -0.04 6.97 6.73 2fdkA1 GLN 132 HE22 -0.25 0.65 0.05 -0.04 7.69 8.10 2fdkA1 ASP 133 H 0.02 0.39 0.01 -0.55 8.40 8.27 2fdkA1 ASP 133 HA 0.08 0.08 0.85 -0.75 4.63 4.88 2fdkA1 ASP 133 HB2 0.03 0.16 0.16 -0.04 2.71 3.02 2fdkA1 ASP 133 HB3 0.05 -0.04 0.06 -0.04 2.70 2.73 2fdkA1 LYS 134 H 0.10 0.24 -0.13 -0.55 8.42 8.08 2fdkA1 LYS 134 HA 0.06 0.24 0.78 -0.75 4.32 4.65 2fdkA1 LYS 134 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 2fdkA1 LYS 134 HB3 0.05 0.03 0.16 -0.04 1.79 1.98 2fdkA1 LYS 134 HG2 0.00 0.14 -0.12 -0.04 1.46 1.44 2fdkA1 LYS 134 HG3 -0.02 -0.11 -0.39 -0.04 1.46 0.90 2fdkA1 LYS 134 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 2fdkA1 LYS 134 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2fdkA1 LYS 134 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2fdkA1 LYS 134 HE3 -0.10 0.06 -0.04 -0.04 2.99 2.86 2fdkA1 ASP 135 H 0.20 0.11 -0.17 -0.55 8.40 7.99 2fdkA1 ASP 135 HA 0.20 0.22 0.74 -0.75 4.63 5.03 2fdkA1 ASP 135 HB2 0.44 -0.02 -0.08 -0.04 2.71 3.01 2fdkA1 ASP 135 HB3 0.34 -0.01 0.04 -0.04 2.70 3.03 2fdkA1 GLU 136 H 0.15 0.03 -0.24 -0.55 8.60 7.99 2fdkA1 GLU 136 HA 0.07 0.23 0.73 -0.75 4.29 4.56 2fdkA1 GLU 136 HB2 0.07 0.01 -0.13 -0.04 2.09 1.99 2fdkA1 GLU 136 HB3 0.03 0.17 -0.04 -0.04 1.99 2.11 2fdkA1 GLU 136 HG2 0.08 0.02 -0.15 -0.04 2.34 2.24 2fdkA1 GLU 136 HG3 0.03 -0.02 -0.23 -0.04 2.34 2.08 2fdkA1 PRO 137 HA 0.04 0.03 0.41 -0.51 4.44 4.41 2fdkA1 PRO 137 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.18 2fdkA1 PRO 137 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 2fdkA1 PRO 137 HG2 0.00 -0.21 0.07 -0.04 2.03 1.85 2fdkA1 PRO 137 HG3 -0.02 0.52 -0.15 -0.04 2.03 2.34 2fdkA1 PRO 137 HD2 -0.04 0.15 0.30 -0.04 3.68 4.05 2fdkA1 PRO 137 HD3 -0.02 0.29 0.26 -0.04 3.65 4.14 2fdkA1 ASP 138 H 0.02 0.28 -0.08 -0.55 8.40 8.07 2fdkA1 ASP 138 HA 0.03 0.16 0.95 -0.75 4.63 5.01 2fdkA1 ASP 138 HB2 0.02 0.07 -0.02 -0.04 2.71 2.74 2fdkA1 ASP 138 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 2fdkA1 LEU 139 H 0.02 0.22 0.04 -0.55 8.37 8.11 2fdkA1 LEU 139 HA 0.02 0.20 0.42 -0.75 4.35 4.23 2fdkA1 LEU 139 HB2 0.01 -0.07 0.02 -0.04 1.64 1.57 2fdkA1 LEU 139 HB3 -0.00 0.07 0.08 -0.04 1.64 1.74 2fdkA1 LEU 139 HG 0.03 0.05 -0.05 -0.04 1.64 1.63 2fdkA1 LEU 139 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2fdkA1 LEU 139 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2fdkA1 ARG 140 H 0.03 -0.02 -0.50 -0.55 8.46 7.41 2fdkA1 ARG 140 HA 0.02 0.10 0.51 -0.75 4.34 4.21 2fdkA1 ARG 140 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.86 2fdkA1 ARG 140 HB3 0.05 -0.01 0.02 -0.04 1.80 1.82 2fdkA1 ARG 140 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2fdkA1 ARG 140 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.55 2fdkA1 ARG 140 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 2fdkA1 ARG 140 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2fdkA1 ALA 141 H 0.04 0.26 -0.24 -0.55 8.40 7.91 2fdkA1 ALA 141 HA 0.05 0.02 0.53 -0.75 4.34 4.19 2fdkA1 ALA 141 HB3 0.16 0.01 0.11 -0.04 1.41 1.65 2fdkA1 PRO 142 HA -0.28 0.33 0.66 -0.51 4.44 4.64 2fdkA1 PRO 142 HB2 -0.76 -0.05 -0.15 -0.04 2.28 1.28 2fdkA1 PRO 142 HB3 -0.95 -0.04 -0.05 -0.04 2.02 0.94 2fdkA1 PRO 142 HG2 -1.49 -0.03 -0.10 -0.04 2.03 0.37 2fdkA1 PRO 142 HG3 -1.75 0.01 -0.02 -0.04 2.03 0.23 2fdkA1 PRO 142 HD2 -0.24 -0.02 0.19 -0.04 3.68 3.57 2fdkA1 PRO 142 HD3 -0.39 0.20 0.21 -0.04 3.65 3.63 2fdkA1 ILE 143 H -0.21 0.43 0.27 -0.55 8.25 8.19 2fdkA1 ILE 143 HA -0.04 0.34 0.97 -0.75 4.18 4.70 2fdkA1 ILE 143 HB 0.07 -0.02 0.12 -0.04 1.89 2.02 2fdkA1 ILE 143 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.48 2fdkA1 ILE 143 HG13 -0.01 0.08 -0.32 -0.04 1.21 0.92 2fdkA1 ILE 143 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 2fdkA1 ILE 143 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 2fdkA1 VAL 144 H 0.12 0.45 0.27 -0.55 8.24 8.53 2fdkA1 VAL 144 HA -0.13 0.21 1.01 -0.75 4.13 4.47 2fdkA1 VAL 144 HB 0.16 -0.09 0.14 -0.04 2.12 2.29 2fdkA1 VAL 144 HG13 -0.11 -0.00 -0.17 -0.04 0.97 0.65 2fdkA1 VAL 144 HG23 -0.22 0.03 -0.12 -0.04 0.95 0.59 2fdkA1 SER 145 H -0.06 0.59 0.32 -0.55 8.46 8.76 2fdkA1 SER 145 HA 0.11 0.50 1.13 -0.75 4.49 5.48 2fdkA1 SER 145 HB2 0.23 0.02 -0.03 -0.04 3.95 4.13 2fdkA1 SER 145 HB3 0.10 -0.01 0.20 -0.04 3.93 4.17 2fdkA1 VAL 146 H 0.07 0.59 0.33 -0.55 8.24 8.68 2fdkA1 VAL 146 HA 0.00 0.31 1.05 -0.75 4.13 4.74 2fdkA1 VAL 146 HB 0.03 -0.10 0.12 -0.04 2.12 2.12 2fdkA1 VAL 146 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 2fdkA1 VAL 146 HG23 0.10 0.01 -0.25 -0.04 0.95 0.77 2fdkA1 SER 147 H -0.01 0.76 0.23 -0.55 8.46 8.90 2fdkA1 SER 147 HA 0.04 0.26 0.87 -0.75 4.49 4.90 2fdkA1 SER 147 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2fdkA1 SER 147 HB3 0.01 0.09 -0.20 -0.04 3.93 3.79 2fdkA1 LEU 148 H 0.07 0.80 0.31 -0.55 8.37 9.01 2fdkA1 LEU 148 HA 0.04 -0.10 0.82 -0.75 4.35 4.36 2fdkA1 LEU 148 HB2 0.17 0.01 -0.03 -0.04 1.64 1.76 2fdkA1 LEU 148 HB3 0.13 -0.04 -0.03 -0.04 1.64 1.66 2fdkA1 LEU 148 HG -0.01 0.03 -0.72 -0.04 1.64 0.90 2fdkA1 LEU 148 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2fdkA1 LEU 148 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 2fdkA1 GLY 149 H 0.45 0.02 0.14 -0.55 8.43 8.49 2fdkA1 GLY 149 HA2 -0.69 -0.12 0.32 -0.51 4.01 3.01 2fdkA1 GLY 149 HA3 -0.09 0.27 0.74 -0.51 4.01 4.41 2fdkA1 LEU 150 H -0.05 0.38 0.09 -0.55 8.37 8.24 2fdkA1 LEU 150 HA 0.05 -0.00 0.28 -0.75 4.35 3.92 2fdkA1 LEU 150 HB2 -0.02 0.00 -0.23 -0.04 1.64 1.36 2fdkA1 LEU 150 HB3 0.01 0.15 -0.10 -0.04 1.64 1.66 2fdkA1 LEU 150 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 2fdkA1 LEU 150 HD13 0.02 0.06 -0.27 -0.04 0.93 0.70 2fdkA1 LEU 150 HD23 0.04 -0.02 -0.36 -0.04 0.89 0.51 2fdkA1 PRO 151 HA 0.03 0.30 0.68 -0.51 4.44 4.94 2fdkA1 PRO 151 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 2fdkA1 PRO 151 HB3 0.05 -0.08 0.06 -0.04 2.02 2.01 2fdkA1 PRO 151 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 2fdkA1 PRO 151 HG3 0.05 0.00 0.04 -0.04 2.03 2.08 2fdkA1 PRO 151 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 2fdkA1 PRO 151 HD3 0.07 0.08 0.15 -0.04 3.65 3.91 2fdkA1 ALA 152 H 0.01 0.51 0.32 -0.55 8.40 8.69 2fdkA1 ALA 152 HA -0.02 0.16 0.77 -0.75 4.34 4.49 2fdkA1 ALA 152 HB3 -0.12 0.03 -0.12 -0.04 1.41 1.16 2fdkA1 ILE 153 H 0.00 0.26 0.08 -0.55 8.25 8.04 2fdkA1 ILE 153 HA 0.08 0.13 0.77 -0.75 4.18 4.40 2fdkA1 ILE 153 HB 0.01 -0.03 0.13 -0.04 1.89 1.97 2fdkA1 ILE 153 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.34 2fdkA1 ILE 153 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 2fdkA1 ILE 153 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 2fdkA1 ILE 153 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2fdkA1 PHE 154 H 0.26 0.80 0.36 -0.55 8.34 9.21 2fdkA1 PHE 154 HA 0.06 0.22 0.84 -0.75 4.62 4.98 2fdkA1 PHE 154 HB2 0.11 -0.06 0.01 -0.04 3.15 3.17 2fdkA1 PHE 154 HB3 0.18 0.05 0.17 -0.04 3.06 3.42 2fdkA1 PHE 154 HD2 0.27 -0.05 -0.20 -0.04 7.28 7.26 2fdkA1 PHE 154 HE2 -0.15 -0.01 -0.18 -0.04 7.38 7.00 2fdkA1 PHE 154 HZ -1.00 0.05 -0.14 -0.04 7.32 6.19 2fdkA1 GLN 155 H -0.50 0.72 0.38 -0.55 8.47 8.53 2fdkA1 GLN 155 HA -0.13 0.44 1.18 -0.75 4.36 5.09 2fdkA1 GLN 155 HB2 -0.17 0.02 -0.06 -0.04 2.15 1.89 2fdkA1 GLN 155 HB3 -0.11 -0.07 -0.19 -0.04 2.02 1.62 2fdkA1 GLN 155 HG2 -0.19 0.13 -0.07 -0.04 2.40 2.23 2fdkA1 GLN 155 HG3 -0.18 -0.05 -0.13 -0.04 2.39 1.99 2fdkA1 GLN 155 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.72 2fdkA1 GLN 155 HE22 -0.11 0.04 -0.14 -0.04 7.69 7.44 2fdkA1 PHE 156 H -0.50 0.46 0.34 -0.55 8.34 8.08 2fdkA1 PHE 156 HA -0.18 0.27 1.03 -0.75 4.62 4.98 2fdkA1 PHE 156 HB2 0.04 0.15 0.08 -0.04 3.15 3.37 2fdkA1 PHE 156 HB3 -0.11 -0.05 -0.10 -0.04 3.06 2.76 2fdkA1 PHE 156 HD2 0.25 0.06 -0.17 -0.04 7.28 7.39 2fdkA1 PHE 156 HE2 0.24 -0.01 -0.11 -0.04 7.38 7.46 2fdkA1 PHE 156 HZ 0.18 0.02 -0.05 -0.04 7.32 7.43 2fdkA1 GLY 157 H 0.08 0.63 0.14 -0.55 8.43 8.72 2fdkA1 GLY 157 HA2 -0.21 0.30 0.79 -0.51 4.01 4.39 2fdkA1 GLY 157 HA3 -0.10 -0.08 0.20 -0.51 4.01 3.53 2fdkA1 GLY 158 H -0.10 0.06 -0.03 -0.55 8.43 7.82 2fdkA1 GLY 158 HA2 -0.66 0.25 0.78 -0.51 4.01 3.87 2fdkA1 GLY 158 HA3 -0.15 -0.09 0.40 -0.51 4.01 3.65 2fdkA1 LEU 159 H 0.05 0.04 0.15 -0.55 8.37 8.07 2fdkA1 LEU 159 HA 0.20 0.37 0.88 -0.75 4.35 5.04 2fdkA1 LEU 159 HB2 0.10 -0.06 0.03 -0.04 1.64 1.67 2fdkA1 LEU 159 HB3 0.12 0.03 0.09 -0.04 1.64 1.84 2fdkA1 LEU 159 HG 0.20 0.15 -0.12 -0.04 1.64 1.82 2fdkA1 LEU 159 HD13 0.18 -0.06 -0.23 -0.04 0.93 0.78 2fdkA1 LEU 159 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 2fdkA1 LYS 160 H 0.09 -0.03 0.03 -0.55 8.42 7.95 2fdkA1 LYS 160 HA 0.14 0.26 0.87 -0.75 4.32 4.83 2fdkA1 LYS 160 HB2 -0.03 0.04 -0.15 -0.04 1.87 1.69 2fdkA1 LYS 160 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 2fdkA1 LYS 160 HG2 0.05 0.10 -0.11 -0.04 1.46 1.45 2fdkA1 LYS 160 HG3 0.05 -0.12 -0.17 -0.04 1.46 1.17 2fdkA1 LYS 160 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 2fdkA1 LYS 160 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2fdkA1 LYS 160 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2fdkA1 LYS 160 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2fdkA1 ARG 161 H -0.29 0.19 0.07 -0.55 8.46 7.87 2fdkA1 ARG 161 HA -1.07 0.09 0.29 -0.75 4.34 2.90 2fdkA1 ARG 161 HB2 -0.24 -0.04 0.08 -0.04 1.90 1.65 2fdkA1 ARG 161 HB3 -0.30 0.03 -0.04 -0.04 1.80 1.46 2fdkA1 ARG 161 HG2 -0.64 0.05 -0.05 -0.04 1.67 0.99 2fdkA1 ARG 161 HG3 -0.43 -0.00 0.01 -0.04 1.67 1.21 2fdkA1 ARG 161 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 2fdkA1 ARG 161 HD3 -0.12 0.00 -0.02 -0.04 3.22 3.04 2fdkA1 ASN 162 H -0.15 0.03 -0.34 -0.55 8.53 7.52 2fdkA1 ASN 162 HA -0.12 0.22 0.79 -0.75 4.76 4.89 2fdkA1 ASN 162 HB2 -0.09 -0.00 -0.01 -0.04 2.88 2.73 2fdkA1 ASN 162 HB3 -0.07 -0.03 0.14 -0.04 2.79 2.79 2fdkA1 ASN 162 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 2fdkA1 ASN 162 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.67 2fdkA1 ASP 163 H -0.12 0.39 -0.08 -0.55 8.40 8.04 2fdkA1 ASP 163 HA -0.07 0.19 0.77 -0.75 4.63 4.77 2fdkA1 ASP 163 HB2 -0.08 0.04 -0.01 -0.04 2.71 2.63 2fdkA1 ASP 163 HB3 -0.09 0.09 0.04 -0.04 2.70 2.70 2fdkA1 PRO 164 HA -0.09 0.03 0.41 -0.51 4.44 4.27 2fdkA1 PRO 164 HB2 -0.10 0.02 0.17 -0.04 2.28 2.33 2fdkA1 PRO 164 HB3 -0.08 0.05 0.07 -0.04 2.02 2.03 2fdkA1 PRO 164 HG2 -0.06 0.03 0.09 -0.04 2.03 2.05 2fdkA1 PRO 164 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 2fdkA1 PRO 164 HD2 -0.08 0.06 0.17 -0.04 3.68 3.79 2fdkA1 PRO 164 HD3 -0.06 0.13 0.21 -0.04 3.65 3.89 2fdkA1 LEU 165 H -0.13 0.09 0.31 -0.55 8.37 8.10 2fdkA1 LEU 165 HA -0.25 0.25 0.61 -0.75 4.35 4.21 2fdkA1 LEU 165 HB2 -0.14 -0.09 0.10 -0.04 1.64 1.47 2fdkA1 LEU 165 HB3 -0.19 0.02 -0.12 -0.04 1.64 1.32 2fdkA1 LEU 165 HG -0.13 0.20 0.08 -0.04 1.64 1.75 2fdkA1 LEU 165 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.70 2fdkA1 LEU 165 HD23 -0.14 -0.01 -0.35 -0.04 0.89 0.35 2fdkA1 LYS 166 H -0.62 0.74 0.44 -0.55 8.42 8.43 2fdkA1 LYS 166 HA -0.22 0.10 0.89 -0.75 4.32 4.33 2fdkA1 LYS 166 HB2 -1.34 0.02 0.11 -0.04 1.87 0.62 2fdkA1 LYS 166 HB3 -0.26 -0.01 0.09 -0.04 1.79 1.57 2fdkA1 LYS 166 HG2 -0.17 -0.03 -0.08 -0.04 1.46 1.13 2fdkA1 LYS 166 HG3 -0.35 0.13 -0.04 -0.04 1.46 1.16 2fdkA1 LYS 166 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 2fdkA1 LYS 166 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2fdkA1 LYS 166 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2fdkA1 LYS 166 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2fdkA1 ARG 167 H -0.08 0.14 0.20 -0.55 8.46 8.17 2fdkA1 ARG 167 HA 0.00 0.39 1.13 -0.75 4.34 5.11 2fdkA1 ARG 167 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 2fdkA1 ARG 167 HB3 0.03 -0.03 -0.05 -0.04 1.80 1.70 2fdkA1 ARG 167 HG2 -0.05 0.06 -0.21 -0.04 1.67 1.43 2fdkA1 ARG 167 HG3 -0.07 -0.01 -0.20 -0.04 1.67 1.36 2fdkA1 ARG 167 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.06 2fdkA1 ARG 167 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.06 2fdkA1 LEU 168 H 0.22 0.69 0.30 -0.55 8.37 9.03 2fdkA1 LEU 168 HA 0.16 0.08 0.77 -0.75 4.35 4.60 2fdkA1 LEU 168 HB2 0.56 0.04 0.01 -0.04 1.64 2.21 2fdkA1 LEU 168 HB3 0.24 0.00 -0.11 -0.04 1.64 1.73 2fdkA1 LEU 168 HG 0.47 0.06 -0.31 -0.04 1.64 1.81 2fdkA1 LEU 168 HD13 0.36 -0.00 -0.11 -0.04 0.93 1.15 2fdkA1 LEU 168 HD23 0.15 -0.00 0.07 -0.04 0.89 1.06 2fdkA1 LEU 169 H 0.09 0.13 0.12 -0.55 8.37 8.17 2fdkA1 LEU 169 HA 0.09 0.24 0.79 -0.75 4.35 4.71 2fdkA1 LEU 169 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 2fdkA1 LEU 169 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 2fdkA1 LEU 169 HG 0.04 0.02 -0.32 -0.04 1.64 1.35 2fdkA1 LEU 169 HD13 0.04 0.03 -0.25 -0.04 0.93 0.71 2fdkA1 LEU 169 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2fdkA1 LEU 170 H 0.07 0.76 0.38 -0.55 8.37 9.03 2fdkA1 LEU 170 HA 0.02 0.07 0.83 -0.75 4.35 4.52 2fdkA1 LEU 170 HB2 0.04 0.00 0.13 -0.04 1.64 1.77 2fdkA1 LEU 170 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 2fdkA1 LEU 170 HG 0.12 0.07 -0.16 -0.04 1.64 1.63 2fdkA1 LEU 170 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 2fdkA1 LEU 170 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.65 2fdkA1 GLU 171 H 0.03 0.11 0.08 -0.55 8.60 8.26 2fdkA1 GLU 171 HA 0.06 0.24 0.79 -0.75 4.29 4.62 2fdkA1 GLU 171 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.07 2fdkA1 GLU 171 HB3 0.09 -0.02 0.10 -0.04 1.99 2.12 2fdkA1 GLU 171 HG2 0.05 0.04 -0.17 -0.04 2.34 2.22 2fdkA1 GLU 171 HG3 0.04 0.00 -0.22 -0.04 2.34 2.12 2fdkA1 HIS 172 H 0.19 0.18 0.06 -0.55 8.41 8.30 2fdkA1 HIS 172 HA 0.00 0.03 0.21 -0.75 4.63 4.12 2fdkA1 HIS 172 HB2 -0.00 0.31 0.19 -0.04 3.26 3.72 2fdkA1 HIS 172 HB3 0.19 -0.02 0.16 -0.04 3.20 3.48 2fdkA1 HIS 172 HD2 0.44 0.01 -0.05 -0.04 6.97 7.33 2fdkA1 HIS 172 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.63 2fdkA1 GLY 173 H -0.25 0.71 0.34 -0.55 8.43 8.69 2fdkA1 GLY 173 HA2 -0.18 0.03 0.22 -0.51 4.01 3.57 2fdkA1 GLY 173 HA3 -0.06 0.04 0.53 -0.51 4.01 4.02 2fdkA1 ASP 174 H -0.02 0.63 -0.11 -0.55 8.40 8.35 2fdkA1 ASP 174 HA -0.00 -0.15 0.67 -0.75 4.63 4.40 2fdkA1 ASP 174 HB2 -0.01 0.17 0.16 -0.04 2.71 3.00 2fdkA1 ASP 174 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.64 2fdkA1 VAL 175 H -0.05 0.46 0.26 -0.55 8.24 8.36 2fdkA1 VAL 175 HA -0.08 0.52 1.23 -0.75 4.13 5.05 2fdkA1 VAL 175 HB -0.12 0.01 0.22 -0.04 2.12 2.19 2fdkA1 VAL 175 HG13 -0.19 0.01 -0.16 -0.04 0.97 0.58 2fdkA1 VAL 175 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2fdkA1 VAL 176 H -0.21 0.58 0.33 -0.55 8.24 8.38 2fdkA1 VAL 176 HA -0.52 0.25 1.17 -0.75 4.13 4.28 2fdkA1 VAL 176 HB -0.61 -0.01 0.06 -0.04 2.12 1.51 2fdkA1 VAL 176 HG13 -1.95 0.01 -0.28 -0.04 0.97 -1.29 2fdkA1 VAL 176 HG23 -0.31 -0.02 -0.26 -0.04 0.95 0.32 2fdkA1 VAL 177 H -0.54 0.68 0.30 -0.55 8.24 8.13 2fdkA1 VAL 177 HA -0.39 0.18 0.88 -0.75 4.13 4.04 2fdkA1 VAL 177 HB -0.32 -0.00 0.25 -0.04 2.12 2.01 2fdkA1 VAL 177 HG13 -0.41 -0.00 -0.15 -0.04 0.97 0.36 2fdkA1 VAL 177 HG23 -0.31 0.01 -0.11 -0.04 0.95 0.50 2fdkA1 TRP 178 H -0.20 0.85 0.32 -0.55 7.97 8.39 2fdkA1 TRP 178 HA -0.24 0.04 0.74 -0.75 4.62 4.41 2fdkA1 TRP 178 HB2 -0.24 -0.03 0.20 -0.04 3.23 3.12 2fdkA1 TRP 178 HB3 -0.24 0.05 -0.14 -0.04 3.23 2.85 2fdkA1 TRP 178 HD1 -0.22 0.04 -0.07 -0.04 7.22 6.94 2fdkA1 TRP 178 HE1 -0.37 -0.06 -0.09 -0.04 10.20 9.64 2fdkA1 TRP 178 HE3 -0.26 0.01 -0.14 -0.04 7.59 7.16 2fdkA1 TRP 178 HZ2 -1.09 -0.04 -0.14 -0.04 7.44 6.13 2fdkA1 TRP 178 HZ3 -0.50 0.00 -0.10 -0.04 7.13 6.49 2fdkA1 TRP 178 HH2 -0.45 -0.01 -0.14 -0.04 7.19 6.55 2fdkA1 GLY 179 H -0.09 0.27 -0.07 -0.55 8.43 7.98 2fdkA1 GLY 179 HA2 -0.16 0.26 0.78 -0.51 4.01 4.38 2fdkA1 GLY 179 HA3 -0.09 0.05 0.24 -0.51 4.01 3.71 2fdkA1 GLY 180 H 0.05 0.19 0.10 -0.55 8.43 8.22 2fdkA1 GLY 180 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2fdkA1 GLY 180 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.83 2fdkA1 GLU 181 H -0.10 0.09 0.12 -0.55 8.60 8.17 2fdkA1 GLU 181 HA -0.17 0.08 0.41 -0.75 4.29 3.85 2fdkA1 GLU 181 HB2 -0.08 -0.06 0.14 -0.04 2.09 2.06 2fdkA1 GLU 181 HB3 -0.31 0.05 0.07 -0.04 1.99 1.75 2fdkA1 GLU 181 HG2 -0.09 0.02 -0.03 -0.04 2.34 2.21 2fdkA1 GLU 181 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 2fdkA1 SER 182 H -0.34 0.53 0.11 -0.55 8.46 8.22 2fdkA1 SER 182 HA -1.44 -0.00 0.33 -0.75 4.49 2.62 2fdkA1 SER 182 HB2 0.16 -0.03 -0.02 -0.04 3.95 4.02 2fdkA1 SER 182 HB3 -0.03 0.00 -0.02 -0.04 3.93 3.84 2fdkA1 ARG 183 H -0.19 0.27 -0.99 -0.55 8.46 7.00 2fdkA1 ARG 183 HA -0.12 -0.02 0.19 -0.75 4.34 3.63 2fdkA1 ARG 183 HB2 -0.08 -0.11 -0.27 -0.04 1.90 1.40 2fdkA1 ARG 183 HB3 -0.10 0.10 -0.08 -0.04 1.80 1.68 2fdkA1 ARG 183 HG2 -0.05 0.31 0.02 -0.04 1.67 1.91 2fdkA1 ARG 183 HG3 -0.06 -0.07 0.00 -0.04 1.67 1.50 2fdkA1 ARG 183 HD2 -0.06 -0.12 0.05 -0.04 3.22 3.04 2fdkA1 ARG 183 HD3 -0.08 0.09 0.06 -0.04 3.22 3.24 2fdkA1 LEU 184 H -0.27 0.66 -0.35 -0.55 8.37 7.86 2fdkA1 LEU 184 HA -0.06 0.16 0.87 -0.75 4.35 4.56 2fdkA1 LEU 184 HB2 -0.04 0.01 0.01 -0.04 1.64 1.58 2fdkA1 LEU 184 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.60 2fdkA1 LEU 184 HG -0.08 0.07 -0.08 -0.04 1.64 1.51 2fdkA1 LEU 184 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2fdkA1 LEU 184 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 2fdkA1 PHE 185 H -0.10 0.45 -0.13 -0.55 8.34 8.01 2fdkA1 PHE 185 HA 0.02 0.31 0.52 -0.75 4.62 4.72 2fdkA1 PHE 185 HB2 -0.04 0.09 0.14 -0.04 3.15 3.30 2fdkA1 PHE 185 HB3 0.13 0.04 0.02 -0.04 3.06 3.21 2fdkA1 PHE 185 HD2 0.10 0.05 -0.09 -0.04 7.28 7.29 2fdkA1 PHE 185 HE2 0.10 -0.12 -0.05 -0.04 7.38 7.27 2fdkA1 PHE 185 HZ 0.08 -0.10 -0.03 -0.04 7.32 7.23 2fdkA1 TYR 186 H 0.25 0.16 -0.02 -0.55 8.29 8.12 2fdkA1 TYR 186 HA -0.06 0.27 0.47 -0.75 4.56 4.49 2fdkA1 TYR 186 HB2 -0.04 -0.10 -0.09 -0.04 3.06 2.79 2fdkA1 TYR 186 HB3 -0.09 -0.04 -0.11 -0.04 2.98 2.70 2fdkA1 TYR 186 HD2 -0.06 -0.04 -0.47 -0.04 7.15 6.54 2fdkA1 TYR 186 HE2 0.01 0.10 -0.21 -0.04 6.85 6.70 2fdkA1 HIS 187 H -0.43 0.42 0.42 -0.55 8.41 8.29 2fdkA1 HIS 187 HA -0.26 0.22 0.84 -0.75 4.63 4.68 2fdkA1 HIS 187 HB2 -0.67 -0.05 0.05 -0.04 3.26 2.55 2fdkA1 HIS 187 HB3 -0.24 0.07 -0.17 -0.04 3.20 2.83 2fdkA1 HIS 187 HD2 -0.04 -0.05 -0.24 -0.04 6.97 6.59 2fdkA1 HIS 187 HE1 -0.32 -0.17 -0.08 -0.04 7.75 7.14 2fdkA1 GLY 188 H -0.49 0.59 0.40 -0.55 8.43 8.38 2fdkA1 GLY 188 HA2 -0.02 0.11 0.43 -0.51 4.01 4.02 2fdkA1 GLY 188 HA3 -0.09 0.02 0.24 -0.51 4.01 3.67 2fdkA1 ILE 189 H 0.04 0.56 0.26 -0.55 8.25 8.56 2fdkA1 ILE 189 HA -0.01 0.28 1.07 -0.75 4.18 4.77 2fdkA1 ILE 189 HB 0.12 -0.10 0.02 -0.04 1.89 1.89 2fdkA1 ILE 189 HG12 0.17 -0.07 -0.43 -0.04 1.49 1.12 2fdkA1 ILE 189 HG13 0.03 -0.01 -0.19 -0.04 1.21 1.00 2fdkA1 ILE 189 HG23 -0.23 0.05 -0.22 -0.04 0.93 0.49 2fdkA1 ILE 189 HD13 0.20 0.02 -0.17 -0.04 0.88 0.88 2fdkA1 GLN 190 H -0.01 0.49 0.22 -0.55 8.47 8.63 2fdkA1 GLN 190 HA -0.00 0.04 0.46 -0.75 4.36 4.11 2fdkA1 GLN 190 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 2fdkA1 GLN 190 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 2fdkA1 GLN 190 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.24 2fdkA1 GLN 190 HG3 -0.03 0.13 -0.01 -0.04 2.39 2.45 2fdkA1 GLN 190 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2fdkA1 GLN 190 HE22 -0.05 0.01 -0.12 -0.04 7.69 7.49 2fdkA1 PRO 191 HA 0.05 0.40 0.18 -0.51 4.44 4.55 2fdkA1 PRO 191 HB2 0.01 -0.08 0.03 -0.04 2.28 2.21 2fdkA1 PRO 191 HB3 0.02 0.13 0.03 -0.04 2.02 2.17 2fdkA1 PRO 191 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2fdkA1 PRO 191 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 2fdkA1 PRO 191 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 2fdkA1 PRO 191 HD3 0.00 0.07 0.20 -0.04 3.65 3.88 2fdkA1 LEU 192 H 0.05 0.75 0.12 -0.55 8.37 8.75 2fdkA1 LEU 192 HA -0.01 0.01 0.44 -0.75 4.35 4.02 2fdkA1 LEU 192 HB2 0.02 0.04 0.02 -0.04 1.64 1.67 2fdkA1 LEU 192 HB3 0.04 -0.13 0.05 -0.04 1.64 1.57 2fdkA1 LEU 192 HG 0.00 0.21 -0.26 -0.04 1.64 1.55 2fdkA1 LEU 192 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.57 2fdkA1 LEU 192 HD23 0.02 -0.07 -0.37 -0.04 0.89 0.43 2fdkA1 LYS 193 H 0.01 0.12 0.21 -0.55 8.42 8.20 2fdkA1 LYS 193 HA 0.02 0.01 0.48 -0.75 4.32 4.07 2fdkA1 LYS 193 HB2 0.02 0.01 0.09 -0.04 1.87 1.94 2fdkA1 LYS 193 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 2fdkA1 LYS 193 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 2fdkA1 LYS 193 HG3 0.01 0.08 0.07 -0.04 1.46 1.58 2fdkA1 LYS 193 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2fdkA1 LYS 193 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2fdkA1 LYS 193 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2fdkA1 LYS 193 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2fdkA1 ALA 194 H 0.02 0.04 0.18 -0.55 8.40 8.10 2fdkA1 ALA 194 HA 0.03 0.09 0.48 -0.75 4.34 4.19 2fdkA1 ALA 194 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2fdkA1 GLY 195 H 0.07 0.32 0.28 -0.55 8.43 8.54 2fdkA1 GLY 195 HA2 0.09 0.01 0.36 -0.51 4.01 3.96 2fdkA1 GLY 195 HA3 0.07 0.09 0.39 -0.51 4.01 4.05 2fdkA1 PHE 196 H 0.16 0.23 0.19 -0.55 8.34 8.36 2fdkA1 PHE 196 HA 0.04 0.40 0.91 -0.75 4.62 5.22 2fdkA1 PHE 196 HB2 0.02 0.05 -0.16 -0.04 3.15 3.02 2fdkA1 PHE 196 HB3 0.01 -0.06 0.01 -0.04 3.06 2.98 2fdkA1 PHE 196 HD2 0.00 0.00 -0.13 -0.04 7.28 7.12 2fdkA1 PHE 196 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 2fdkA1 PHE 196 HZ 0.00 0.01 -0.07 -0.04 7.32 7.23 2fdkA1 HIS 197 H -0.72 0.85 0.35 -0.55 8.41 8.34 2fdkA1 HIS 197 HA -0.39 0.21 0.81 -0.75 4.63 4.51 2fdkA1 HIS 197 HB2 -0.18 0.12 -0.23 -0.04 3.26 2.93 2fdkA1 HIS 197 HB3 -0.24 -0.11 0.06 -0.04 3.20 2.86 2fdkA1 HIS 197 HD2 -0.11 0.12 -0.04 -0.04 6.97 6.89 2fdkA1 HIS 197 HE1 -0.53 0.04 0.03 -0.04 7.75 7.24 2fdkA1 PRO 198 HA -0.16 0.11 0.43 -0.51 4.44 4.31 2fdkA1 PRO 198 HB2 -0.15 0.01 0.04 -0.04 2.28 2.14 2fdkA1 PRO 198 HB3 -0.02 0.06 0.10 -0.04 2.02 2.13 2fdkA1 PRO 198 HG2 -0.18 0.06 0.09 -0.04 2.03 1.96 2fdkA1 PRO 198 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2fdkA1 PRO 198 HD2 -1.16 0.08 0.21 -0.04 3.68 2.77 2fdkA1 PRO 198 HD3 -0.52 0.23 0.20 -0.04 3.65 3.52 2fdkA1 LEU 199 H 0.34 0.02 -0.24 -0.55 8.37 7.94 2fdkA1 LEU 199 HA 0.03 0.26 0.85 -0.75 4.35 4.74 2fdkA1 LEU 199 HB2 0.00 -0.05 -0.00 -0.04 1.64 1.55 2fdkA1 LEU 199 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 2fdkA1 LEU 199 HG 0.08 -0.05 -0.03 -0.04 1.64 1.59 2fdkA1 LEU 199 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 2fdkA1 LEU 199 HD23 0.01 0.04 -0.10 -0.04 0.89 0.79 2fdkA1 THR 200 H 0.04 0.04 -0.07 -0.55 8.28 7.74 2fdkA1 THR 200 HA 0.13 0.28 0.93 -0.75 4.39 4.97 2fdkA1 THR 200 HB 0.14 0.02 0.02 -0.04 4.32 4.45 2fdkA1 THR 200 HG23 0.08 -0.02 -0.24 -0.04 1.22 1.00 2fdkA1 ILE 201 H -0.14 0.42 0.05 -0.55 8.25 8.03 2fdkA1 ILE 201 HA -0.10 0.05 0.39 -0.75 4.18 3.77 2fdkA1 ILE 201 HB 0.07 0.05 0.35 -0.04 1.89 2.32 2fdkA1 ILE 201 HG12 0.07 -0.05 -0.58 -0.04 1.49 0.89 2fdkA1 ILE 201 HG13 0.10 0.02 -0.11 -0.04 1.21 1.18 2fdkA1 ILE 201 HG23 0.23 0.01 0.03 -0.04 0.93 1.17 2fdkA1 ILE 201 HD13 0.17 0.01 -0.04 -0.04 0.88 0.98 2fdkA1 ASP 202 H 0.06 0.21 0.27 -0.55 8.40 8.39 2fdkA1 ASP 202 HA 0.05 0.22 0.97 -0.75 4.63 5.11 2fdkA1 ASP 202 HB2 0.06 -0.01 0.31 -0.04 2.71 3.03 2fdkA1 ASP 202 HB3 0.13 -0.01 0.11 -0.04 2.70 2.89 2fdkA1 CYS 203 H -0.04 0.25 -0.20 -0.55 8.50 7.97 2fdkA1 CYS 203 HA -0.11 0.41 1.06 -0.75 4.58 5.20 2fdkA1 CYS 203 HB2 -0.15 0.09 0.08 -0.04 2.97 2.94 2fdkA1 CYS 203 HB3 -0.58 -0.01 -0.05 -0.04 2.97 2.29 2fdkA1 ARG 204 H -0.18 0.47 0.30 -0.55 8.46 8.49 2fdkA1 ARG 204 HA -0.06 0.14 1.04 -0.75 4.34 4.70 2fdkA1 ARG 204 HB2 -0.05 -0.01 -0.12 -0.04 1.90 1.68 2fdkA1 ARG 204 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 2fdkA1 ARG 204 HG2 0.01 0.03 -0.28 -0.04 1.67 1.39 2fdkA1 ARG 204 HG3 -0.02 0.18 -0.08 -0.04 1.67 1.71 2fdkA1 ARG 204 HD2 -0.13 0.06 -0.31 -0.04 3.22 2.79 2fdkA1 ARG 204 HD3 -0.40 -0.09 -0.22 -0.04 3.22 2.46 2fdkA1 TYR 205 H 0.15 0.49 0.26 -0.55 8.29 8.64 2fdkA1 TYR 205 HA 0.10 0.45 1.17 -0.75 4.56 5.52 2fdkA1 TYR 205 HB2 0.05 -0.12 -0.01 -0.04 3.06 2.94 2fdkA1 TYR 205 HB3 0.11 0.02 0.02 -0.04 2.98 3.09 2fdkA1 TYR 205 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 2fdkA1 TYR 205 HE2 -0.22 0.01 -0.10 -0.04 6.85 6.49 2fdkA1 ASN 206 H 0.25 0.49 0.30 -0.55 8.53 9.03 2fdkA1 ASN 206 HA 0.10 0.36 0.91 -0.75 4.76 5.38 2fdkA1 ASN 206 HB2 0.13 0.03 -0.19 -0.04 2.88 2.81 2fdkA1 ASN 206 HB3 0.24 -0.05 -0.02 -0.04 2.79 2.92 2fdkA1 ASN 206 HD21 0.07 -0.06 -0.25 -0.04 7.03 6.75 2fdkA1 ASN 206 HD22 0.06 -0.01 -0.30 -0.04 7.74 7.44 2fdkA1 LEU 207 H 0.03 0.54 0.32 -0.55 8.37 8.72 2fdkA1 LEU 207 HA -0.07 0.34 1.05 -0.75 4.35 4.92 2fdkA1 LEU 207 HB2 -0.04 -0.07 0.10 -0.04 1.64 1.59 2fdkA1 LEU 207 HB3 -0.48 0.01 -0.04 -0.04 1.64 1.09 2fdkA1 LEU 207 HG -0.09 0.01 -0.13 -0.04 1.64 1.39 2fdkA1 LEU 207 HD13 -0.73 -0.02 -0.12 -0.04 0.93 0.02 2fdkA1 LEU 207 HD23 0.01 0.02 -0.20 -0.04 0.89 0.69 2fdkA1 THR 208 H -0.13 0.59 0.24 -0.55 8.28 8.43 2fdkA1 THR 208 HA 0.08 0.43 1.06 -0.75 4.39 5.21 2fdkA1 THR 208 HB 0.03 0.02 -0.06 -0.04 4.32 4.28 2fdkA1 THR 208 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.02 2fdkA1 PHE 209 H 0.38 0.63 0.27 -0.55 8.34 9.08 2fdkA1 PHE 209 HA 0.09 0.26 0.97 -0.75 4.62 5.18 2fdkA1 PHE 209 HB2 0.21 -0.08 0.18 -0.04 3.15 3.42 2fdkA1 PHE 209 HB3 0.16 0.01 0.02 -0.04 3.06 3.22 2fdkA1 PHE 209 HD2 0.02 0.13 -0.08 -0.04 7.28 7.32 2fdkA1 PHE 209 HE2 -0.01 -0.05 -0.20 -0.04 7.38 7.08 2fdkA1 PHE 209 HZ -0.32 -0.08 -0.08 -0.04 7.32 6.80 2fdkA1 ARG 210 H 0.17 0.65 0.45 -0.55 8.46 9.18 2fdkA1 ARG 210 HA 0.38 0.32 0.91 -0.75 4.34 5.18 2fdkA1 ARG 210 HB2 0.07 -0.09 -0.15 -0.04 1.90 1.69 2fdkA1 ARG 210 HB3 0.11 0.07 -0.08 -0.04 1.80 1.86 2fdkA1 ARG 210 HG2 0.14 0.04 -0.21 -0.04 1.67 1.60 2fdkA1 ARG 210 HG3 0.14 0.01 -0.89 -0.04 1.67 0.89 2fdkA1 ARG 210 HD2 0.13 0.06 -0.12 -0.04 3.22 3.24 2fdkA1 ARG 210 HD3 0.34 -0.05 -0.16 -0.04 3.22 3.31 2fdkA1 GLN 211 H 0.17 0.37 0.04 -0.55 8.47 8.51 2fdkA1 GLN 211 HA -0.10 -0.03 0.87 -0.75 4.36 4.36 2fdkA1 GLN 211 HB2 0.15 0.06 0.17 -0.04 2.15 2.49 2fdkA1 GLN 211 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 2fdkA1 GLN 211 HG2 -0.23 0.31 -0.05 -0.04 2.40 2.39 2fdkA1 GLN 211 HG3 -0.43 -0.08 -0.28 -0.04 2.39 1.56 2fdkA1 GLN 211 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 2fdkA1 GLN 211 HE22 0.03 0.05 0.02 -0.04 7.69 7.76 2fdkA1 ALA 212 H -0.18 0.05 -0.05 -0.55 8.40 7.67 2fdkA1 ALA 212 HA -0.33 0.16 0.68 -0.75 4.34 4.10 2fdkA1 ALA 212 HB3 -0.96 -0.01 -0.11 -0.04 1.41 0.29 2fdkA1 GLY 213 H -0.11 -0.14 -0.09 -0.55 8.43 7.54 2fdkA1 GLY 213 HA2 -0.04 0.03 0.20 -0.51 4.01 3.69 2fdkA1 GLY 213 HA3 -0.05 -0.10 0.15 -0.51 4.01 3.50