============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 1 1.000 5.299 11.783 43.292 -99.200 -91.000 HIS 24 0.900 28.666 19.804 30.102 -99.200 -91.000 TRP 26 1.040 31.602 20.651 41.526 -99.200 -91.000 TRP6 26 1.020 29.463 21.661 41.525 -99.200 -91.000 PHE 36 1.000 40.149 22.015 48.985 -99.200 -91.000 PHE 45 1.000 31.404 21.941 46.450 -99.200 -91.000 HIS 46 0.900 37.357 19.487 52.065 -99.200 -91.000 HIS 48 0.900 39.534 25.488 52.901 -99.200 -91.000 HIS 68 0.900 22.435 20.202 28.325 -99.200 -91.000 TRP 70 1.040 23.553 18.974 37.410 -99.200 -91.000 TRP6 70 1.020 22.451 20.451 35.927 -99.200 -91.000 TYR 73 0.840 28.508 10.612 47.113 -99.200 -91.000 TRP 74 1.040 25.657 18.005 50.146 -99.200 -91.000 TRP6 74 1.020 24.926 20.126 49.402 -99.200 -91.000 HIS 82 0.900 20.717 27.734 56.535 -99.200 -91.000 HIS 95 0.900 31.572 34.163 51.485 -99.200 -91.000 TYR 99 0.840 26.929 28.584 59.322 -99.200 -91.000 TRP 110 1.040 15.166 30.220 38.753 -99.200 -91.000 TRP6 110 1.020 16.785 31.428 37.522 -99.200 -91.000 TRP 112 1.040 14.194 20.415 46.762 -99.200 -91.000 TRP6 112 1.020 14.654 18.152 46.249 -99.200 -91.000 TYR 120 0.840 14.020 28.796 50.148 -99.200 -91.000 HIS 121 0.900 13.851 33.001 40.591 -99.200 -91.000 TYR 131 0.840 10.347 19.539 43.593 -99.200 -91.000 PHE 141 1.000 11.620 13.143 49.040 -99.200 -91.000 PHE 147 1.000 20.366 15.642 44.976 -99.200 -91.000 PHE 160 1.000 16.007 19.674 41.880 -99.200 -91.000 TYR 166 0.840 9.350 14.711 36.444 -99.200 -91.000 PHE 171 1.000 13.025 26.624 41.207 -99.200 -91.000 TYR 180 0.840 27.414 29.631 33.748 -99.200 -91.000 TRP 187 1.040 29.091 19.025 57.281 -99.200 -91.000 TRP6 187 1.020 27.754 18.937 59.227 -99.200 -91.000 HIS 189 0.900 37.063 19.815 57.340 -99.200 -91.000 TYR 196 0.840 26.311 16.780 30.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fnjA1 PHE 35 HA 0.06 0.02 0.12 -0.75 4.62 4.06 2fnjA1 PHE 35 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.12 2fnjA1 PHE 35 HB3 0.01 0.01 0.16 -0.04 3.06 3.19 2fnjA1 PHE 35 HD2 -0.08 0.01 -0.02 -0.04 7.28 7.15 2fnjA1 PHE 35 HE2 -0.19 -0.02 0.00 -0.04 7.38 7.14 2fnjA1 PHE 35 HZ -0.17 -0.07 -0.01 -0.04 7.32 7.03 2fnjA1 VAL 36 H 0.11 0.18 0.07 -0.55 8.24 8.04 2fnjA1 VAL 36 HA 0.08 0.13 0.84 -0.75 4.13 4.43 2fnjA1 VAL 36 HB -0.00 0.04 -0.02 -0.04 2.12 2.10 2fnjA1 VAL 36 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 2fnjA1 VAL 36 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2fnjA1 LYS 37 H 0.01 0.20 0.15 -0.55 8.42 8.22 2fnjA1 LYS 37 HA -0.46 -0.00 0.28 -0.75 4.32 3.39 2fnjA1 LYS 37 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 2fnjA1 LYS 37 HB3 -0.13 -0.06 -0.08 -0.04 1.79 1.47 2fnjA1 LYS 37 HG2 0.06 -0.07 -0.05 -0.04 1.46 1.36 2fnjA1 LYS 37 HG3 0.03 0.08 0.14 -0.04 1.46 1.68 2fnjA1 LYS 37 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2fnjA1 LYS 37 HD3 -0.00 -0.05 -0.15 -0.04 1.68 1.43 2fnjA1 LYS 37 HE2 0.07 -0.14 -0.13 -0.04 2.99 2.75 2fnjA1 LYS 37 HE3 0.05 0.25 0.10 -0.04 2.99 3.35 2fnjA1 PRO 38 HA -0.19 0.14 0.47 -0.51 4.44 4.35 2fnjA1 PRO 38 HB2 -0.19 -0.09 -0.01 -0.04 2.28 1.95 2fnjA1 PRO 38 HB3 -0.25 0.11 0.10 -0.04 2.02 1.94 2fnjA1 PRO 38 HG2 -0.35 -0.13 0.02 -0.04 2.03 1.53 2fnjA1 PRO 38 HG3 -0.47 0.06 -0.00 -0.04 2.03 1.58 2fnjA1 PRO 38 HD2 -1.31 0.04 0.13 -0.04 3.68 2.49 2fnjA1 PRO 38 HD3 -1.60 0.23 0.10 -0.04 3.65 2.34 2fnjA1 ALA 39 H -0.10 0.17 0.13 -0.55 8.40 8.05 2fnjA1 ALA 39 HA -0.07 0.15 0.30 -0.75 4.34 3.96 2fnjA1 ALA 39 HB3 -0.06 0.01 0.07 -0.04 1.41 1.40 2fnjA1 ARG 40 H -0.08 0.09 -0.13 -0.55 8.46 7.79 2fnjA1 ARG 40 HA -0.06 0.08 0.32 -0.75 4.34 3.92 2fnjA1 ARG 40 HB2 -0.08 -0.04 -0.03 -0.04 1.90 1.71 2fnjA1 ARG 40 HB3 -0.07 0.05 -0.08 -0.04 1.80 1.66 2fnjA1 ARG 40 HG2 -0.05 0.06 -0.02 -0.04 1.67 1.62 2fnjA1 ARG 40 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.53 2fnjA1 ARG 40 HD2 -0.04 0.03 -0.05 -0.04 3.22 3.12 2fnjA1 ARG 40 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.02 2fnjA1 ILE 41 H -0.12 0.15 -0.31 -0.55 8.25 7.42 2fnjA1 ILE 41 HA -0.08 0.04 0.31 -0.75 4.18 3.69 2fnjA1 ILE 41 HB -0.18 0.12 -0.01 -0.04 1.89 1.79 2fnjA1 ILE 41 HG12 -0.08 0.01 -0.14 -0.04 1.49 1.24 2fnjA1 ILE 41 HG13 -0.11 -0.10 -0.10 -0.04 1.21 0.85 2fnjA1 ILE 41 HG23 -0.05 0.01 -0.28 -0.04 0.93 0.56 2fnjA1 ILE 41 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2fnjA1 ASP 42 H -0.10 0.56 -0.25 -0.55 8.40 8.06 2fnjA1 ASP 42 HA -0.04 0.03 0.26 -0.75 4.63 4.12 2fnjA1 ASP 42 HB2 -0.08 0.07 -0.13 -0.04 2.71 2.53 2fnjA1 ASP 42 HB3 -0.06 0.06 -0.02 -0.04 2.70 2.64 2fnjA1 ILE 43 H -0.05 0.54 -0.20 -0.55 8.25 7.99 2fnjA1 ILE 43 HA -0.03 0.06 0.34 -0.75 4.18 3.80 2fnjA1 ILE 43 HB -0.05 0.04 0.04 -0.04 1.89 1.88 2fnjA1 ILE 43 HG12 -0.03 0.07 -0.09 -0.04 1.49 1.40 2fnjA1 ILE 43 HG13 -0.04 0.10 -0.02 -0.04 1.21 1.20 2fnjA1 ILE 43 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2fnjA1 ILE 43 HD13 -0.03 -0.05 -0.20 -0.04 0.88 0.56 2fnjA1 LEU 44 H -0.06 0.53 -0.22 -0.55 8.37 8.08 2fnjA1 LEU 44 HA -0.05 -0.00 0.35 -0.75 4.35 3.89 2fnjA1 LEU 44 HB2 -0.07 0.13 0.07 -0.04 1.64 1.73 2fnjA1 LEU 44 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.54 2fnjA1 LEU 44 HG -0.08 -0.03 -0.21 -0.04 1.64 1.28 2fnjA1 LEU 44 HD13 -0.11 -0.02 -0.31 -0.04 0.93 0.45 2fnjA1 LEU 44 HD23 -0.08 -0.03 -0.23 -0.04 0.89 0.51 2fnjA1 LEU 45 H -0.04 0.55 -0.29 -0.55 8.37 8.04 2fnjA1 LEU 45 HA -0.03 0.05 0.38 -0.75 4.35 3.98 2fnjA1 LEU 45 HB2 -0.02 0.11 0.03 -0.04 1.64 1.72 2fnjA1 LEU 45 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 2fnjA1 LEU 45 HG -0.04 0.20 -0.06 -0.04 1.64 1.71 2fnjA1 LEU 45 HD13 0.00 -0.04 -0.15 -0.04 0.93 0.70 2fnjA1 LEU 45 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 2fnjA1 ASP 46 H -0.03 0.24 -0.55 -0.55 8.40 7.52 2fnjA1 ASP 46 HA -0.01 0.08 0.65 -0.75 4.63 4.60 2fnjA1 ASP 46 HB2 -0.02 0.04 0.02 -0.04 2.71 2.72 2fnjA1 ASP 46 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 2fnjA1 MET 47 H -0.02 0.24 -0.32 -0.55 8.47 7.82 2fnjA1 MET 47 HA -0.01 -0.00 0.52 -0.75 4.52 4.28 2fnjA1 MET 47 HB2 -0.03 0.17 0.08 -0.04 2.15 2.33 2fnjA1 MET 47 HB3 -0.01 -0.04 0.09 -0.04 2.03 2.03 2fnjA1 MET 47 HG2 -0.02 -0.10 0.01 -0.04 2.63 2.48 2fnjA1 MET 47 HG3 -0.02 0.33 0.07 -0.04 2.56 2.90 2fnjA1 MET 47 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 2fnjA1 PRO 48 HA -0.00 0.11 0.46 -0.51 4.44 4.49 2fnjA1 PRO 48 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 2fnjA1 PRO 48 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2fnjA1 PRO 48 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 2fnjA1 PRO 48 HG3 0.00 -0.04 0.09 -0.04 2.03 2.04 2fnjA1 PRO 48 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 2fnjA1 PRO 48 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 2fnjA1 PRO 49 HA -0.01 0.19 0.52 -0.51 4.44 4.63 2fnjA1 PRO 49 HB2 0.01 0.06 0.04 -0.04 2.28 2.35 2fnjA1 PRO 49 HB3 -0.00 0.01 0.15 -0.04 2.02 2.13 2fnjA1 PRO 49 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 2fnjA1 PRO 49 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 2fnjA1 PRO 49 HD2 0.00 -0.02 0.21 -0.04 3.68 3.84 2fnjA1 PRO 49 HD3 -0.00 0.22 0.19 -0.04 3.65 4.01 2fnjA1 ALA 50 H 0.01 0.64 0.30 -0.55 8.40 8.80 2fnjA1 ALA 50 HA 0.07 -0.06 0.40 -0.75 4.34 4.00 2fnjA1 ALA 50 HB3 0.19 -0.00 -0.09 -0.04 1.41 1.46 2fnjA1 SER 51 H 0.07 0.03 0.19 -0.55 8.46 8.20 2fnjA1 SER 51 HA 0.04 0.19 0.42 -0.75 4.49 4.39 2fnjA1 SER 51 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 2fnjA1 SER 51 HB3 0.04 0.14 0.19 -0.04 3.93 4.25 2fnjA1 ARG 52 H 0.03 0.18 0.20 -0.55 8.46 8.32 2fnjA1 ARG 52 HA 0.04 0.17 0.43 -0.75 4.34 4.21 2fnjA1 ARG 52 HB2 0.02 0.08 0.15 -0.04 1.90 2.10 2fnjA1 ARG 52 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 2fnjA1 ARG 52 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 2fnjA1 ARG 52 HG3 0.02 -0.01 -0.24 -0.04 1.67 1.39 2fnjA1 ARG 52 HD2 0.02 -0.02 0.13 -0.04 3.22 3.30 2fnjA1 ARG 52 HD3 0.02 0.04 0.05 -0.04 3.22 3.29 2fnjA1 ASP 53 H 0.03 0.04 -0.21 -0.55 8.40 7.71 2fnjA1 ASP 53 HA 0.00 0.13 0.46 -0.75 4.63 4.47 2fnjA1 ASP 53 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 2fnjA1 ASP 53 HB3 0.02 -0.05 0.07 -0.04 2.70 2.69 2fnjA1 LEU 54 H 0.05 0.09 -0.23 -0.55 8.37 7.73 2fnjA1 LEU 54 HA 0.00 0.06 0.41 -0.75 4.35 4.08 2fnjA1 LEU 54 HB2 0.15 0.13 0.01 -0.04 1.64 1.88 2fnjA1 LEU 54 HB3 0.23 0.04 -0.07 -0.04 1.64 1.80 2fnjA1 LEU 54 HG 0.07 -0.08 0.04 -0.04 1.64 1.62 2fnjA1 LEU 54 HD13 0.15 -0.03 0.05 -0.04 0.93 1.06 2fnjA1 LEU 54 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2fnjA1 GLN 55 H 0.08 0.40 -0.37 -0.55 8.47 8.03 2fnjA1 GLN 55 HA 0.15 -0.02 0.41 -0.75 4.36 4.15 2fnjA1 GLN 55 HB2 0.04 0.11 0.11 -0.04 2.15 2.38 2fnjA1 GLN 55 HB3 0.05 -0.05 0.09 -0.04 2.02 2.07 2fnjA1 GLN 55 HG2 0.12 0.14 0.02 -0.04 2.40 2.64 2fnjA1 GLN 55 HG3 0.09 0.33 -0.07 -0.04 2.39 2.71 2fnjA1 GLN 55 HE21 0.03 -0.11 -0.06 -0.04 6.97 6.80 2fnjA1 GLN 55 HE22 0.05 0.37 -0.09 -0.04 7.69 7.97 2fnjA1 LEU 56 H 0.00 0.31 -0.28 -0.55 8.37 7.86 2fnjA1 LEU 56 HA -0.02 0.07 0.49 -0.75 4.35 4.14 2fnjA1 LEU 56 HB2 -0.01 0.10 0.17 -0.04 1.64 1.85 2fnjA1 LEU 56 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2fnjA1 LEU 56 HG 0.01 0.10 0.07 -0.04 1.64 1.77 2fnjA1 LEU 56 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 2fnjA1 LEU 56 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2fnjA1 LYS 57 H -0.09 0.34 -0.17 -0.55 8.42 7.95 2fnjA1 LYS 57 HA -0.15 0.05 0.46 -0.75 4.32 3.92 2fnjA1 LYS 57 HB2 -0.30 0.07 0.12 -0.04 1.87 1.72 2fnjA1 LYS 57 HB3 -0.35 -0.04 0.05 -0.04 1.79 1.41 2fnjA1 LYS 57 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.31 2fnjA1 LYS 57 HG3 -0.08 0.27 0.08 -0.04 1.46 1.68 2fnjA1 LYS 57 HD2 -0.09 -0.05 -0.06 -0.04 1.69 1.44 2fnjA1 LYS 57 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.49 2fnjA1 LYS 57 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 2fnjA1 LYS 57 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 2fnjA1 HIS 58 H -0.14 0.31 -0.41 -0.55 8.41 7.63 2fnjA1 HIS 58 HA -0.26 0.06 0.85 -0.75 4.63 4.52 2fnjA1 HIS 58 HB2 -0.36 0.06 0.11 -0.04 3.26 3.03 2fnjA1 HIS 58 HB3 -0.40 -0.05 0.20 -0.04 3.20 2.90 2fnjA1 HIS 58 HD2 -0.76 0.11 -0.02 -0.04 6.97 6.26 2fnjA1 HIS 58 HE1 -0.33 -0.01 -0.08 -0.04 7.75 7.28 2fnjA1 SER 59 H -0.12 0.27 -0.42 -0.55 8.46 7.64 2fnjA1 SER 59 HA -0.35 0.11 0.63 -0.75 4.49 4.12 2fnjA1 SER 59 HB2 -0.08 -0.05 0.28 -0.04 3.95 4.06 2fnjA1 SER 59 HB3 -0.07 0.06 0.21 -0.04 3.93 4.08 2fnjA1 TRP 60 H -0.19 0.15 0.17 -0.55 7.97 7.56 2fnjA1 TRP 60 HA -0.00 0.09 0.33 -0.75 4.62 4.28 2fnjA1 TRP 60 HB2 0.06 0.02 -0.04 -0.04 3.23 3.23 2fnjA1 TRP 60 HB3 0.01 0.01 -0.18 -0.04 3.23 3.04 2fnjA1 TRP 60 HD1 0.13 -0.05 -0.42 -0.04 7.22 6.84 2fnjA1 TRP 60 HE1 0.10 0.19 0.06 -0.04 10.20 10.51 2fnjA1 TRP 60 HE3 -0.01 0.09 -0.52 -0.04 7.59 7.11 2fnjA1 TRP 60 HZ2 0.18 -0.02 -0.23 -0.04 7.44 7.33 2fnjA1 TRP 60 HZ3 0.05 0.10 -0.29 -0.04 7.13 6.96 2fnjA1 TRP 60 HH2 0.22 -0.04 -0.22 -0.04 7.19 7.10 2fnjA1 ASN 61 H 0.26 0.76 0.23 -0.55 8.53 9.23 2fnjA1 ASN 61 HA 0.08 0.09 0.70 -0.75 4.76 4.88 2fnjA1 ASN 61 HB2 0.08 0.10 -0.26 -0.04 2.88 2.76 2fnjA1 ASN 61 HB3 0.06 0.08 0.13 -0.04 2.79 3.01 2fnjA1 ASN 61 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 2fnjA1 ASN 61 HD22 0.03 0.17 -0.04 -0.04 7.74 7.86 2fnjA1 SER 62 H 0.08 0.27 0.12 -0.55 8.46 8.39 2fnjA1 SER 62 HA 0.05 0.07 0.28 -0.75 4.49 4.13 2fnjA1 SER 62 HB2 0.06 -0.00 0.10 -0.04 3.95 4.07 2fnjA1 SER 62 HB3 0.09 0.04 0.10 -0.04 3.93 4.11 2fnjA1 GLU 63 H 0.03 0.04 -0.49 -0.55 8.60 7.63 2fnjA1 GLU 63 HA 0.01 0.20 0.78 -0.75 4.29 4.52 2fnjA1 GLU 63 HB2 0.01 -0.00 0.01 -0.04 2.09 2.07 2fnjA1 GLU 63 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 2fnjA1 GLU 63 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2fnjA1 GLU 63 HG3 0.02 -0.07 -0.12 -0.04 2.34 2.13 2fnjA1 ASP 64 H 0.00 0.60 -0.42 -0.55 8.40 8.03 2fnjA1 ASP 64 HA -0.04 0.12 0.72 -0.75 4.63 4.69 2fnjA1 ASP 64 HB2 -0.03 -0.05 -0.18 -0.04 2.71 2.42 2fnjA1 ASP 64 HB3 -0.01 0.06 0.20 -0.04 2.70 2.90 2fnjA1 ARG 65 H -0.04 0.24 -0.04 -0.55 8.46 8.07 2fnjA1 ARG 65 HA -0.11 0.11 0.89 -0.75 4.34 4.48 2fnjA1 ARG 65 HB2 -0.17 0.01 0.13 -0.04 1.90 1.82 2fnjA1 ARG 65 HB3 -0.11 0.05 -0.21 -0.04 1.80 1.49 2fnjA1 ARG 65 HG2 -0.03 -0.06 -0.11 -0.04 1.67 1.42 2fnjA1 ARG 65 HG3 -0.04 0.08 -0.30 -0.04 1.67 1.38 2fnjA1 ARG 65 HD2 -0.02 0.16 -0.11 -0.04 3.22 3.21 2fnjA1 ARG 65 HD3 -0.02 -0.15 -0.06 -0.04 3.22 2.95 2fnjA1 SER 66 H -0.14 0.52 0.36 -0.55 8.46 8.65 2fnjA1 SER 66 HA -0.05 0.03 0.54 -0.75 4.49 4.25 2fnjA1 SER 66 HB2 -0.01 0.25 0.22 -0.04 3.95 4.38 2fnjA1 SER 66 HB3 -0.10 0.06 0.23 -0.04 3.93 4.08 2fnjA1 LEU 67 H -0.11 0.14 0.14 -0.55 8.37 7.99 2fnjA1 LEU 67 HA -0.00 0.27 0.60 -0.75 4.35 4.46 2fnjA1 LEU 67 HB2 -0.09 -0.04 0.12 -0.04 1.64 1.60 2fnjA1 LEU 67 HB3 -0.03 0.01 0.21 -0.04 1.64 1.79 2fnjA1 LEU 67 HG -0.05 -0.00 0.06 -0.04 1.64 1.61 2fnjA1 LEU 67 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2fnjA1 LEU 67 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2fnjA1 ASN 68 H -0.04 0.04 -0.70 -0.55 8.53 7.29 2fnjA1 ASN 68 HA 0.19 0.18 0.79 -0.75 4.76 5.17 2fnjA1 ASN 68 HB2 0.00 -0.02 -0.03 -0.04 2.88 2.79 2fnjA1 ASN 68 HB3 0.08 0.02 0.12 -0.04 2.79 2.96 2fnjA1 ASN 68 HD21 -0.09 0.02 -0.08 -0.04 7.03 6.83 2fnjA1 ASN 68 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 2fnjA1 ILE 69 H 0.01 0.41 -0.08 -0.55 8.25 8.04 2fnjA1 ILE 69 HA -0.11 0.28 1.02 -0.75 4.18 4.62 2fnjA1 ILE 69 HB -0.23 0.06 0.05 -0.04 1.89 1.73 2fnjA1 ILE 69 HG12 -0.14 0.04 -0.17 -0.04 1.49 1.19 2fnjA1 ILE 69 HG13 -0.12 -0.13 -0.38 -0.04 1.21 0.54 2fnjA1 ILE 69 HG23 -0.47 -0.01 -0.28 -0.04 0.93 0.13 2fnjA1 ILE 69 HD13 -0.67 0.03 -0.31 -0.04 0.88 -0.11 2fnjA1 PHE 70 H -0.33 0.59 0.30 -0.55 8.34 8.35 2fnjA1 PHE 70 HA -0.02 0.15 0.69 -0.75 4.62 4.69 2fnjA1 PHE 70 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 2fnjA1 PHE 70 HB3 0.01 0.05 -0.21 -0.04 3.06 2.87 2fnjA1 PHE 70 HD2 -0.21 0.12 -0.42 -0.04 7.28 6.73 2fnjA1 PHE 70 HE2 -0.26 -0.06 -0.14 -0.04 7.38 6.88 2fnjA1 PHE 70 HZ -0.49 -0.01 -0.08 -0.04 7.32 6.69 2fnjA1 VAL 71 H 0.17 0.15 0.11 -0.55 8.24 8.12 2fnjA1 VAL 71 HA 0.12 0.12 0.68 -0.75 4.13 4.30 2fnjA1 VAL 71 HB 0.15 -0.07 0.06 -0.04 2.12 2.21 2fnjA1 VAL 71 HG13 0.19 0.07 -0.08 -0.04 0.97 1.11 2fnjA1 VAL 71 HG23 0.14 -0.00 -0.14 -0.04 0.95 0.90 2fnjA1 LYS 72 H 0.13 0.70 0.33 -0.55 8.42 9.03 2fnjA1 LYS 72 HA 0.31 -0.00 0.39 -0.75 4.32 4.27 2fnjA1 LYS 72 HB2 0.11 0.21 0.18 -0.04 1.87 2.33 2fnjA1 LYS 72 HB3 0.13 -0.17 0.01 -0.04 1.79 1.71 2fnjA1 LYS 72 HG2 0.10 -0.02 -0.06 -0.04 1.46 1.44 2fnjA1 LYS 72 HG3 0.04 0.17 -0.14 -0.04 1.46 1.48 2fnjA1 LYS 72 HD2 0.05 0.05 -0.15 -0.04 1.69 1.61 2fnjA1 LYS 72 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.64 2fnjA1 LYS 72 HE2 0.10 -0.11 -0.05 -0.04 2.99 2.89 2fnjA1 LYS 72 HE3 0.12 0.02 -0.05 -0.04 2.99 3.03 2fnjA1 GLU 73 H 0.14 0.15 0.17 -0.55 8.60 8.51 2fnjA1 GLU 73 HA 0.08 0.14 0.38 -0.75 4.29 4.13 2fnjA1 GLU 73 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 2fnjA1 GLU 73 HB3 0.04 0.02 0.02 -0.04 1.99 2.02 2fnjA1 GLU 73 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 2fnjA1 GLU 73 HG3 0.04 0.06 0.08 -0.04 2.34 2.49 2fnjA1 ASP 74 H 0.08 0.04 -0.18 -0.55 8.40 7.79 2fnjA1 ASP 74 HA 0.05 0.17 0.59 -0.75 4.63 4.68 2fnjA1 ASP 74 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 2fnjA1 ASP 74 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 2fnjA1 ASP 75 H 0.09 0.26 -0.67 -0.55 8.40 7.52 2fnjA1 ASP 75 HA 0.06 0.10 0.64 -0.75 4.63 4.68 2fnjA1 ASP 75 HB2 0.06 0.09 -0.21 -0.04 2.71 2.62 2fnjA1 ASP 75 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 2fnjA1 LYS 76 H 0.07 0.17 0.02 -0.55 8.42 8.13 2fnjA1 LYS 76 HA 0.12 0.18 0.37 -0.75 4.32 4.24 2fnjA1 LYS 76 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2fnjA1 LYS 76 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 2fnjA1 LYS 76 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 2fnjA1 LYS 76 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 2fnjA1 LYS 76 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 2fnjA1 LYS 76 HD3 0.09 0.15 -0.06 -0.04 1.68 1.82 2fnjA1 LYS 76 HE2 0.05 0.19 0.06 -0.04 2.99 3.26 2fnjA1 LYS 76 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 2fnjA1 LEU 77 H 0.09 0.00 -0.46 -0.55 8.37 7.46 2fnjA1 LEU 77 HA 0.05 0.15 0.79 -0.75 4.35 4.59 2fnjA1 LEU 77 HB2 0.07 -0.04 -0.00 -0.04 1.64 1.63 2fnjA1 LEU 77 HB3 0.03 0.09 0.15 -0.04 1.64 1.87 2fnjA1 LEU 77 HG 0.04 -0.10 -0.04 -0.04 1.64 1.50 2fnjA1 LEU 77 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 2fnjA1 LEU 77 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 2fnjA1 THR 78 H 0.19 0.52 -0.10 -0.55 8.28 8.35 2fnjA1 THR 78 HA 0.31 0.39 1.16 -0.75 4.39 5.50 2fnjA1 THR 78 HB 0.09 -0.02 0.06 -0.04 4.32 4.42 2fnjA1 THR 78 HG23 -0.05 0.01 -0.28 -0.04 1.22 0.86 2fnjA1 PHE 79 H -0.27 0.46 0.31 -0.55 8.34 8.30 2fnjA1 PHE 79 HA -0.17 0.15 1.06 -0.75 4.62 4.91 2fnjA1 PHE 79 HB2 -0.38 -0.01 -0.13 -0.04 3.15 2.60 2fnjA1 PHE 79 HB3 -0.58 -0.01 -0.13 -0.04 3.06 2.30 2fnjA1 PHE 79 HD2 -1.31 0.05 -0.31 -0.04 7.28 5.67 2fnjA1 PHE 79 HE2 -0.71 0.01 -0.16 -0.04 7.38 6.48 2fnjA1 PHE 79 HZ -0.62 -0.00 -0.14 -0.04 7.32 6.52 2fnjA1 HIS 80 H -0.31 0.64 0.34 -0.55 8.41 8.53 2fnjA1 HIS 80 HA -0.32 0.41 0.98 -0.75 4.63 4.94 2fnjA1 HIS 80 HB2 -0.43 -0.05 -0.09 -0.04 3.26 2.65 2fnjA1 HIS 80 HB3 -1.76 -0.03 0.07 -0.04 3.20 1.44 2fnjA1 HIS 80 HD2 -0.31 -0.10 -0.68 -0.04 6.97 5.84 2fnjA1 HIS 80 HE1 0.19 -0.03 0.01 -0.04 7.75 7.87 2fnjA1 ARG 81 H -0.40 0.55 0.16 -0.55 8.46 8.22 2fnjA1 ARG 81 HA -0.09 0.21 1.09 -0.75 4.34 4.79 2fnjA1 ARG 81 HB2 0.07 -0.06 -0.05 -0.04 1.90 1.83 2fnjA1 ARG 81 HB3 -0.05 0.01 0.12 -0.04 1.80 1.84 2fnjA1 ARG 81 HG2 0.01 0.19 -0.30 -0.04 1.67 1.53 2fnjA1 ARG 81 HG3 0.02 0.02 -0.03 -0.04 1.67 1.65 2fnjA1 ARG 81 HD2 0.09 -0.04 -0.18 -0.04 3.22 3.04 2fnjA1 ARG 81 HD3 0.12 -0.06 -0.33 -0.04 3.22 2.90 2fnjA1 HIS 82 H 0.02 0.85 0.34 -0.55 8.41 9.07 2fnjA1 HIS 82 HA 0.08 0.07 0.50 -0.75 4.63 4.52 2fnjA1 HIS 82 HB2 0.04 0.01 0.16 -0.04 3.26 3.43 2fnjA1 HIS 82 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.15 2fnjA1 HIS 82 HD2 0.12 -0.01 -0.18 -0.04 6.97 6.85 2fnjA1 HIS 82 HE1 0.08 -0.03 -0.08 -0.04 7.75 7.67 2fnjA1 PRO 83 HA -0.15 0.09 0.46 -0.51 4.44 4.32 2fnjA1 PRO 83 HB2 -0.14 0.02 0.20 -0.04 2.28 2.33 2fnjA1 PRO 83 HB3 -0.48 -0.00 0.09 -0.04 2.02 1.59 2fnjA1 PRO 83 HG2 -0.05 0.03 0.05 -0.04 2.03 2.02 2fnjA1 PRO 83 HG3 -0.14 0.05 0.07 -0.04 2.03 1.97 2fnjA1 PRO 83 HD2 0.09 0.09 0.18 -0.04 3.68 3.99 2fnjA1 PRO 83 HD3 -0.61 0.16 0.21 -0.04 3.65 3.37 2fnjA1 VAL 84 H 0.03 0.65 -0.10 -0.55 8.24 8.27 2fnjA1 VAL 84 HA -0.00 0.03 0.58 -0.75 4.13 3.99 2fnjA1 VAL 84 HB 0.05 0.04 0.04 -0.04 2.12 2.21 2fnjA1 VAL 84 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 2fnjA1 VAL 84 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.80 2fnjA1 ALA 85 H -0.01 0.10 0.16 -0.55 8.40 8.11 2fnjA1 ALA 85 HA 0.11 0.07 0.51 -0.75 4.34 4.27 2fnjA1 ALA 85 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2fnjA1 GLN 86 H -0.68 0.11 0.16 -0.55 8.47 7.51 2fnjA1 GLN 86 HA -1.19 -0.05 0.30 -0.75 4.36 2.66 2fnjA1 GLN 86 HB2 -0.19 0.16 -0.15 -0.04 2.15 1.94 2fnjA1 GLN 86 HB3 -0.24 -0.06 0.21 -0.04 2.02 1.89 2fnjA1 GLN 86 HG2 -0.17 -0.04 -0.04 -0.04 2.40 2.11 2fnjA1 GLN 86 HG3 -0.12 0.04 -0.02 -0.04 2.39 2.25 2fnjA1 GLN 86 HE21 0.08 0.02 0.05 -0.04 6.97 7.08 2fnjA1 GLN 86 HE22 0.02 0.01 0.06 -0.04 7.69 7.73 2fnjA1 SER 87 H -0.46 0.24 -0.13 -0.55 8.46 7.57 2fnjA1 SER 87 HA -0.09 0.20 0.89 -0.75 4.49 4.74 2fnjA1 SER 87 HB2 0.05 0.06 -0.29 -0.04 3.95 3.73 2fnjA1 SER 87 HB3 0.06 0.11 -0.15 -0.04 3.93 3.91 2fnjA1 THR 88 H -0.10 0.58 0.32 -0.55 8.28 8.54 2fnjA1 THR 88 HA 0.14 0.29 1.03 -0.75 4.39 5.09 2fnjA1 THR 88 HB -0.05 -0.08 0.04 -0.04 4.32 4.18 2fnjA1 THR 88 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 2fnjA1 ASP 89 H 0.10 0.68 0.38 -0.55 8.40 9.01 2fnjA1 ASP 89 HA 0.07 0.27 1.22 -0.75 4.63 5.43 2fnjA1 ASP 89 HB2 0.01 0.03 0.00 -0.04 2.71 2.71 2fnjA1 ASP 89 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 2fnjA1 CYS 90 H -0.05 0.63 0.46 -0.55 8.50 8.99 2fnjA1 CYS 90 HA -0.19 0.30 1.11 -0.75 4.58 5.04 2fnjA1 CYS 90 HB2 -0.04 -0.05 0.00 -0.04 2.97 2.84 2fnjA1 CYS 90 HB3 -0.02 0.01 0.13 -0.04 2.97 3.05 2fnjA1 ILE 91 H -0.27 0.34 0.28 -0.55 8.25 8.05 2fnjA1 ILE 91 HA -0.18 0.14 0.77 -0.75 4.18 4.15 2fnjA1 ILE 91 HB -0.61 -0.01 -0.06 -0.04 1.89 1.17 2fnjA1 ILE 91 HG12 -0.00 0.06 -0.19 -0.04 1.49 1.31 2fnjA1 ILE 91 HG13 -0.12 0.26 0.09 -0.04 1.21 1.41 2fnjA1 ILE 91 HG23 -1.57 -0.02 -0.11 -0.04 0.93 -0.81 2fnjA1 ILE 91 HD13 -0.21 -0.04 -0.31 -0.04 0.88 0.28 2fnjA1 ARG 92 H -0.00 0.52 0.30 -0.55 8.46 8.73 2fnjA1 ARG 92 HA 0.23 0.30 0.96 -0.75 4.34 5.07 2fnjA1 ARG 92 HB2 -0.05 -0.00 0.13 -0.04 1.90 1.95 2fnjA1 ARG 92 HB3 0.00 0.18 -0.01 -0.04 1.80 1.93 2fnjA1 ARG 92 HG2 0.11 0.06 -0.09 -0.04 1.67 1.71 2fnjA1 ARG 92 HG3 0.01 -0.09 -0.14 -0.04 1.67 1.40 2fnjA1 ARG 92 HD2 -0.72 0.00 -0.10 -0.04 3.22 2.36 2fnjA1 ARG 92 HD3 -0.17 0.07 -0.18 -0.04 3.22 2.90 2fnjA1 GLY 93 H 0.21 0.39 0.19 -0.55 8.43 8.67 2fnjA1 GLY 93 HA2 0.10 0.04 0.45 -0.51 4.01 4.09 2fnjA1 GLY 93 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 2fnjA1 LYS 94 H -0.03 0.68 0.08 -0.55 8.42 8.60 2fnjA1 LYS 94 HA 0.07 -0.00 0.41 -0.75 4.32 4.04 2fnjA1 LYS 94 HB2 -0.10 0.18 0.13 -0.04 1.87 2.05 2fnjA1 LYS 94 HB3 -0.04 -0.09 0.03 -0.04 1.79 1.65 2fnjA1 LYS 94 HG2 0.02 -0.19 -0.03 -0.04 1.46 1.22 2fnjA1 LYS 94 HG3 0.02 0.22 -0.32 -0.04 1.46 1.34 2fnjA1 LYS 94 HD2 -0.07 0.11 -0.06 -0.04 1.69 1.63 2fnjA1 LYS 94 HD3 -0.05 -0.10 0.02 -0.04 1.68 1.51 2fnjA1 LYS 94 HE2 0.02 -0.18 0.03 -0.04 2.99 2.81 2fnjA1 LYS 94 HE3 0.03 0.28 -0.08 -0.04 2.99 3.18 2fnjA1 VAL 95 H -0.09 0.10 -0.05 -0.55 8.24 7.65 2fnjA1 VAL 95 HA -0.09 0.15 0.92 -0.75 4.13 4.35 2fnjA1 VAL 95 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 2fnjA1 VAL 95 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.53 2fnjA1 VAL 95 HG23 -0.38 0.04 -0.04 -0.04 0.95 0.52 2fnjA1 GLY 96 H -0.32 0.14 0.13 -0.55 8.43 7.83 2fnjA1 GLY 96 HA2 -1.10 0.25 0.46 -0.51 4.01 3.11 2fnjA1 GLY 96 HA3 -1.18 -0.04 0.14 -0.51 4.01 2.42 2fnjA1 LEU 97 H -0.31 0.86 0.33 -0.55 8.37 8.70 2fnjA1 LEU 97 HA -0.19 0.07 0.80 -0.75 4.35 4.28 2fnjA1 LEU 97 HB2 -0.11 -0.02 0.10 -0.04 1.64 1.58 2fnjA1 LEU 97 HB3 -0.20 -0.01 0.02 -0.04 1.64 1.42 2fnjA1 LEU 97 HG -0.30 0.18 -0.04 -0.04 1.64 1.44 2fnjA1 LEU 97 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2fnjA1 LEU 97 HD23 -0.74 -0.00 -0.11 -0.04 0.89 0.01 2fnjA1 THR 98 H -0.05 0.02 0.25 -0.55 8.28 7.96 2fnjA1 THR 98 HA -0.03 0.46 1.12 -0.75 4.39 5.18 2fnjA1 THR 98 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2fnjA1 THR 98 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.96 2fnjA1 LYS 99 H 0.05 0.09 0.24 -0.55 8.42 8.25 2fnjA1 LYS 99 HA 0.03 0.18 0.61 -0.75 4.32 4.39 2fnjA1 LYS 99 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 2fnjA1 LYS 99 HB3 0.02 0.12 -0.16 -0.04 1.79 1.73 2fnjA1 LYS 99 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.38 2fnjA1 LYS 99 HG3 0.07 0.00 -0.22 -0.04 1.46 1.27 2fnjA1 LYS 99 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2fnjA1 LYS 99 HD3 0.02 0.04 -0.05 -0.04 1.68 1.65 2fnjA1 LYS 99 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2fnjA1 LYS 99 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 2fnjA1 GLY 100 H 0.02 0.08 0.06 -0.55 8.43 8.05 2fnjA1 GLY 100 HA2 -0.03 0.05 0.43 -0.51 4.01 3.95 2fnjA1 GLY 100 HA3 -0.02 0.15 0.43 -0.51 4.01 4.06 2fnjA1 LEU 101 H -0.16 0.64 0.33 -0.55 8.37 8.63 2fnjA1 LEU 101 HA -0.04 0.13 0.96 -0.75 4.35 4.64 2fnjA1 LEU 101 HB2 -0.07 -0.10 0.04 -0.04 1.64 1.47 2fnjA1 LEU 101 HB3 -0.12 0.06 0.18 -0.04 1.64 1.72 2fnjA1 LEU 101 HG -0.10 0.06 -0.42 -0.04 1.64 1.14 2fnjA1 LEU 101 HD13 -0.06 0.02 -0.23 -0.04 0.93 0.61 2fnjA1 LEU 101 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 2fnjA1 HIS 102 H 0.09 0.74 0.38 -0.55 8.41 9.07 2fnjA1 HIS 102 HA 0.01 0.31 1.15 -0.75 4.63 5.34 2fnjA1 HIS 102 HB2 0.30 -0.01 0.12 -0.04 3.26 3.64 2fnjA1 HIS 102 HB3 0.37 0.02 0.04 -0.04 3.20 3.58 2fnjA1 HIS 102 HD2 0.07 0.11 -0.26 -0.04 6.97 6.85 2fnjA1 HIS 102 HE1 0.09 -0.04 -0.06 -0.04 7.75 7.69 2fnjA1 ILE 103 H -0.11 0.58 0.38 -0.55 8.25 8.55 2fnjA1 ILE 103 HA -0.24 0.41 1.25 -0.75 4.18 4.85 2fnjA1 ILE 103 HB -0.13 -0.02 0.05 -0.04 1.89 1.74 2fnjA1 ILE 103 HG12 -0.14 -0.00 -0.15 -0.04 1.49 1.16 2fnjA1 ILE 103 HG13 -0.10 -0.08 -0.45 -0.04 1.21 0.54 2fnjA1 ILE 103 HG23 -0.13 0.01 -0.18 -0.04 0.93 0.60 2fnjA1 ILE 103 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 2fnjA1 TRP 104 H -0.44 0.58 0.43 -0.55 7.97 7.99 2fnjA1 TRP 104 HA -0.12 0.01 1.02 -0.75 4.62 4.78 2fnjA1 TRP 104 HB2 -0.02 0.07 -0.10 -0.04 3.23 3.15 2fnjA1 TRP 104 HB3 0.04 -0.02 -0.03 -0.04 3.23 3.17 2fnjA1 TRP 104 HD1 0.02 0.06 -0.29 -0.04 7.22 6.98 2fnjA1 TRP 104 HE1 0.18 0.02 -0.02 -0.04 10.20 10.35 2fnjA1 TRP 104 HE3 0.05 -0.10 -0.31 -0.04 7.59 7.19 2fnjA1 TRP 104 HZ2 0.13 0.10 -0.04 -0.04 7.44 7.60 2fnjA1 TRP 104 HZ3 0.04 -0.01 -0.08 -0.04 7.13 7.03 2fnjA1 TRP 104 HH2 0.02 -0.02 -0.13 -0.04 7.19 7.02 2fnjA1 GLU 105 H 0.16 0.73 0.31 -0.55 8.60 9.26 2fnjA1 GLU 105 HA 0.00 0.20 1.05 -0.75 4.29 4.79 2fnjA1 GLU 105 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 2fnjA1 GLU 105 HB3 0.06 0.00 0.18 -0.04 1.99 2.19 2fnjA1 GLU 105 HG2 0.04 0.06 -0.31 -0.04 2.34 2.09 2fnjA1 GLU 105 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.31 2fnjA1 ILE 106 H -0.22 0.66 0.45 -0.55 8.25 8.59 2fnjA1 ILE 106 HA 0.13 0.29 1.13 -0.75 4.18 4.99 2fnjA1 ILE 106 HB -0.96 -0.01 0.13 -0.04 1.89 1.01 2fnjA1 ILE 106 HG12 0.27 -0.05 -0.23 -0.04 1.49 1.44 2fnjA1 ILE 106 HG13 0.42 -0.03 -0.06 -0.04 1.21 1.50 2fnjA1 ILE 106 HG23 0.29 -0.00 -0.21 -0.04 0.93 0.96 2fnjA1 ILE 106 HD13 0.50 0.02 -0.07 -0.04 0.88 1.29 2fnjA1 TYR 107 H 0.20 0.75 0.34 -0.55 8.29 9.03 2fnjA1 TYR 107 HA 0.06 0.27 0.96 -0.75 4.56 5.09 2fnjA1 TYR 107 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.01 2fnjA1 TYR 107 HB3 0.04 -0.06 0.24 -0.04 2.98 3.17 2fnjA1 TYR 107 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.05 2fnjA1 TYR 107 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.77 2fnjA1 TRP 108 H 0.10 0.87 0.18 -0.55 7.97 8.57 2fnjA1 TRP 108 HA -0.26 0.21 0.92 -0.75 4.62 4.73 2fnjA1 TRP 108 HB2 0.06 -0.05 -0.18 -0.04 3.23 3.02 2fnjA1 TRP 108 HB3 0.09 0.04 0.07 -0.04 3.23 3.40 2fnjA1 TRP 108 HD1 -0.19 0.11 -0.38 -0.04 7.22 6.72 2fnjA1 TRP 108 HE1 -0.13 0.54 -0.08 -0.04 10.20 10.49 2fnjA1 TRP 108 HE3 0.24 0.00 -0.11 -0.04 7.59 7.68 2fnjA1 TRP 108 HZ2 0.06 -0.05 0.16 -0.04 7.44 7.57 2fnjA1 TRP 108 HZ3 0.21 0.07 -0.13 -0.04 7.13 7.24 2fnjA1 TRP 108 HH2 0.12 0.26 0.15 -0.04 7.19 7.68 2fnjA1 PRO 109 HA -0.14 -0.06 0.47 -0.51 4.44 4.19 2fnjA1 PRO 109 HB2 -0.08 -0.02 0.10 -0.04 2.28 2.24 2fnjA1 PRO 109 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 2fnjA1 PRO 109 HG2 -0.14 0.08 0.12 -0.04 2.03 2.04 2fnjA1 PRO 109 HG3 -0.40 0.00 0.08 -0.04 2.03 1.67 2fnjA1 PRO 109 HD2 -0.17 0.20 0.26 -0.04 3.68 3.93 2fnjA1 PRO 109 HD3 -0.70 0.19 0.03 -0.04 3.65 3.13 2fnjA1 THR 110 H -0.10 0.08 0.21 -0.55 8.28 7.92 2fnjA1 THR 110 HA -0.27 0.20 0.34 -0.75 4.39 3.91 2fnjA1 THR 110 HB -0.20 0.04 0.07 -0.04 4.32 4.19 2fnjA1 THR 110 HG23 -0.12 0.05 0.05 -0.04 1.22 1.17 2fnjA1 ARG 111 H -0.18 0.05 -0.33 -0.55 8.46 7.45 2fnjA1 ARG 111 HA -0.37 0.17 0.74 -0.75 4.34 4.12 2fnjA1 ARG 111 HB2 -0.13 -0.00 0.03 -0.04 1.90 1.76 2fnjA1 ARG 111 HB3 -0.16 0.03 0.16 -0.04 1.80 1.78 2fnjA1 ARG 111 HG2 -0.14 0.05 -0.03 -0.04 1.67 1.51 2fnjA1 ARG 111 HG3 -0.11 -0.06 -0.04 -0.04 1.67 1.41 2fnjA1 ARG 111 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 2fnjA1 ARG 111 HD3 -0.03 0.00 0.01 -0.04 3.22 3.15 2fnjA1 GLN 112 H -0.35 0.62 -0.49 -0.55 8.47 7.70 2fnjA1 GLN 112 HA -1.96 0.17 0.75 -0.75 4.36 2.56 2fnjA1 GLN 112 HB2 -0.01 0.15 0.08 -0.04 2.15 2.33 2fnjA1 GLN 112 HB3 -0.01 -0.08 0.17 -0.04 2.02 2.07 2fnjA1 GLN 112 HG2 0.09 0.09 -0.11 -0.04 2.40 2.43 2fnjA1 GLN 112 HG3 -0.12 -0.14 -0.33 -0.04 2.39 1.76 2fnjA1 GLN 112 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 2fnjA1 GLN 112 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.56 2fnjA1 ARG 113 H -0.76 0.11 -0.24 -0.55 8.46 7.02 2fnjA1 ARG 113 HA 0.06 0.18 0.93 -0.75 4.34 4.76 2fnjA1 ARG 113 HB2 -0.44 0.08 0.08 -0.04 1.90 1.58 2fnjA1 ARG 113 HB3 -0.51 -0.07 -0.06 -0.04 1.80 1.12 2fnjA1 ARG 113 HG2 -1.63 -0.00 -0.18 -0.04 1.67 -0.18 2fnjA1 ARG 113 HG3 -0.55 0.02 -0.27 -0.04 1.67 0.84 2fnjA1 ARG 113 HD2 -0.51 0.05 0.02 -0.04 3.22 2.74 2fnjA1 ARG 113 HD3 -0.81 -0.10 -0.05 -0.04 3.22 2.22 2fnjA1 GLY 114 H -0.46 0.08 0.02 -0.55 8.43 7.53 2fnjA1 GLY 114 HA2 0.14 0.07 0.27 -0.51 4.01 3.98 2fnjA1 GLY 114 HA3 0.40 0.03 0.34 -0.51 4.01 4.27 2fnjA1 THR 115 H 0.04 0.12 0.10 -0.55 8.28 7.99 2fnjA1 THR 115 HA -0.16 0.14 0.38 -0.75 4.39 4.00 2fnjA1 THR 115 HB -0.25 0.03 0.02 -0.04 4.32 4.08 2fnjA1 THR 115 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 2fnjA1 HIS 116 H 0.09 0.19 -0.26 -0.55 8.41 7.88 2fnjA1 HIS 116 HA -0.00 0.11 0.66 -0.75 4.63 4.64 2fnjA1 HIS 116 HB2 0.09 -0.03 -0.06 -0.04 3.26 3.21 2fnjA1 HIS 116 HB3 0.07 0.02 -0.37 -0.04 3.20 2.88 2fnjA1 HIS 116 HD2 0.02 -0.06 -0.21 -0.04 6.97 6.68 2fnjA1 HIS 116 HE1 0.06 -0.00 -0.18 -0.04 7.75 7.59 2fnjA1 ALA 117 H -0.10 0.14 0.00 -0.55 8.40 7.89 2fnjA1 ALA 117 HA 0.15 0.32 1.03 -0.75 4.34 5.08 2fnjA1 ALA 117 HB3 -0.88 0.01 0.07 -0.04 1.41 0.57 2fnjA1 VAL 118 H 0.34 0.57 0.30 -0.55 8.24 8.90 2fnjA1 VAL 118 HA 0.08 0.28 1.08 -0.75 4.13 4.82 2fnjA1 VAL 118 HB 0.25 -0.16 -0.02 -0.04 2.12 2.15 2fnjA1 VAL 118 HG13 0.30 0.09 -0.43 -0.04 0.97 0.90 2fnjA1 VAL 118 HG23 0.19 0.00 -0.28 -0.04 0.95 0.82 2fnjA1 VAL 119 H 0.28 0.55 0.29 -0.55 8.24 8.82 2fnjA1 VAL 119 HA 0.56 0.22 1.12 -0.75 4.13 5.28 2fnjA1 VAL 119 HB 0.52 0.01 0.14 -0.04 2.12 2.75 2fnjA1 VAL 119 HG13 0.82 0.01 -0.07 -0.04 0.97 1.69 2fnjA1 VAL 119 HG23 0.79 -0.01 -0.15 -0.04 0.95 1.54 2fnjA1 GLY 120 H 0.55 0.71 0.34 -0.55 8.43 9.48 2fnjA1 GLY 120 HA2 0.58 -0.02 0.42 -0.51 4.01 4.48 2fnjA1 GLY 120 HA3 0.47 0.31 0.71 -0.51 4.01 5.00 2fnjA1 VAL 121 H 0.38 0.53 0.36 -0.55 8.24 8.96 2fnjA1 VAL 121 HA 0.36 0.36 0.93 -0.75 4.13 5.03 2fnjA1 VAL 121 HB 0.22 -0.01 -0.02 -0.04 2.12 2.26 2fnjA1 VAL 121 HG13 0.42 -0.02 -0.30 -0.04 0.97 1.04 2fnjA1 VAL 121 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.82 2fnjA1 CYS 122 H 0.32 0.41 0.36 -0.55 8.50 9.04 2fnjA1 CYS 122 HA 0.52 0.09 0.76 -0.75 4.58 5.19 2fnjA1 CYS 122 HB2 0.16 0.01 0.18 -0.04 2.97 3.29 2fnjA1 CYS 122 HB3 0.22 -0.08 -0.20 -0.04 2.97 2.87 2fnjA1 THR 123 H 0.25 0.52 0.36 -0.55 8.28 8.87 2fnjA1 THR 123 HA 0.31 0.35 0.83 -0.75 4.39 5.13 2fnjA1 THR 123 HB 0.17 -0.05 0.24 -0.04 4.32 4.64 2fnjA1 THR 123 HG23 0.33 0.05 0.04 -0.04 1.22 1.60 2fnjA1 ALA 124 H 0.16 0.19 0.20 -0.55 8.40 8.41 2fnjA1 ALA 124 HA -0.29 0.17 0.42 -0.75 4.34 3.88 2fnjA1 ALA 124 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2fnjA1 ASP 125 H 0.05 -0.05 -0.42 -0.55 8.40 7.43 2fnjA1 ASP 125 HA -0.01 0.24 0.69 -0.75 4.63 4.80 2fnjA1 ASP 125 HB2 0.03 -0.04 -0.03 -0.04 2.71 2.63 2fnjA1 ASP 125 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 2fnjA1 ALA 126 H 0.02 0.27 -0.27 -0.55 8.40 7.87 2fnjA1 ALA 126 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2fnjA1 ALA 126 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 2fnjA1 PRO 127 HA -0.01 0.06 0.42 -0.51 4.44 4.40 2fnjA1 PRO 127 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 2fnjA1 PRO 127 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2fnjA1 PRO 127 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 2fnjA1 PRO 127 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 2fnjA1 PRO 127 HD2 -0.02 -0.06 0.14 -0.04 3.68 3.70 2fnjA1 PRO 127 HD3 -0.02 0.18 0.19 -0.04 3.65 3.95 2fnjA1 LEU 128 H 0.00 0.12 0.11 -0.55 8.37 8.06 2fnjA1 LEU 128 HA -0.00 0.19 0.67 -0.75 4.35 4.45 2fnjA1 LEU 128 HB2 -0.01 -0.00 -0.12 -0.04 1.64 1.46 2fnjA1 LEU 128 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 2fnjA1 LEU 128 HG -0.03 0.07 -0.15 -0.04 1.64 1.49 2fnjA1 LEU 128 HD13 -0.06 0.02 -0.31 -0.04 0.93 0.54 2fnjA1 LEU 128 HD23 -0.03 0.01 -0.35 -0.04 0.89 0.49 2fnjA1 HIS 129 H 0.05 0.14 -0.02 -0.55 8.41 8.03 2fnjA1 HIS 129 HA -0.03 0.36 1.03 -0.75 4.63 5.24 2fnjA1 HIS 129 HB2 -0.03 -0.06 -0.04 -0.04 3.26 3.09 2fnjA1 HIS 129 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.11 2fnjA1 HIS 129 HD2 -0.03 -0.03 -0.14 -0.04 6.97 6.72 2fnjA1 HIS 129 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 2fnjA1 SER 130 H -0.71 0.54 0.33 -0.55 8.46 8.06 2fnjA1 SER 130 HA -0.32 0.08 0.71 -0.75 4.49 4.20 2fnjA1 SER 130 HB2 -0.14 0.03 -0.22 -0.04 3.95 3.58 2fnjA1 SER 130 HB3 -0.16 -0.03 -0.09 -0.04 3.93 3.60 2fnjA1 VAL 131 H -0.22 0.13 0.13 -0.55 8.24 7.73 2fnjA1 VAL 131 HA -0.16 0.18 0.82 -0.75 4.13 4.22 2fnjA1 VAL 131 HB -0.09 -0.04 0.16 -0.04 2.12 2.10 2fnjA1 VAL 131 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.82 2fnjA1 VAL 131 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 2fnjA1 GLY 132 H -0.20 0.75 -0.07 -0.55 8.43 8.36 2fnjA1 GLY 132 HA2 -0.25 -0.07 0.25 -0.51 4.01 3.44 2fnjA1 GLY 132 HA3 -0.14 0.19 0.64 -0.51 4.01 4.19 2fnjA1 TYR 133 H -0.08 0.13 0.04 -0.55 8.29 7.83 2fnjA1 TYR 133 HA -0.11 0.18 0.55 -0.75 4.56 4.43 2fnjA1 TYR 133 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.12 2fnjA1 TYR 133 HB3 0.03 0.01 -0.07 -0.04 2.98 2.91 2fnjA1 TYR 133 HD2 0.04 0.12 0.02 -0.04 7.15 7.28 2fnjA1 TYR 133 HE2 0.02 0.20 0.14 -0.04 6.85 7.16 2fnjA1 GLN 134 H -0.17 0.30 0.06 -0.55 8.47 8.11 2fnjA1 GLN 134 HA -0.83 0.13 0.41 -0.75 4.36 3.32 2fnjA1 GLN 134 HB2 -0.15 -0.02 -0.12 -0.04 2.15 1.82 2fnjA1 GLN 134 HB3 -0.17 0.13 -0.54 -0.04 2.02 1.40 2fnjA1 GLN 134 HG2 -0.11 -0.02 -0.34 -0.04 2.40 1.89 2fnjA1 GLN 134 HG3 -0.10 -0.04 -0.61 -0.04 2.39 1.60 2fnjA1 GLN 134 HE21 -0.09 0.02 -0.17 -0.04 6.97 6.69 2fnjA1 GLN 134 HE22 -0.09 -0.04 -0.25 -0.04 7.69 7.27 2fnjA1 SER 135 H -0.07 0.23 -0.09 -0.55 8.46 7.98 2fnjA1 SER 135 HA 0.12 0.07 0.44 -0.75 4.49 4.37 2fnjA1 SER 135 HB2 -0.25 0.03 0.04 -0.04 3.95 3.73 2fnjA1 SER 135 HB3 0.07 0.07 -0.06 -0.04 3.93 3.97 2fnjA1 LEU 136 H 0.03 0.37 -0.26 -0.55 8.37 7.96 2fnjA1 LEU 136 HA -0.04 0.04 0.08 -0.75 4.35 3.67 2fnjA1 LEU 136 HB2 0.02 0.03 -0.12 -0.04 1.64 1.53 2fnjA1 LEU 136 HB3 0.03 0.04 -0.31 -0.04 1.64 1.36 2fnjA1 LEU 136 HG -0.06 -0.00 -0.27 -0.04 1.64 1.26 2fnjA1 LEU 136 HD13 -0.03 0.04 -0.56 -0.04 0.93 0.34 2fnjA1 LEU 136 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 2fnjA1 VAL 137 H 0.12 0.05 -0.31 -0.55 8.24 7.55 2fnjA1 VAL 137 HA 0.09 0.05 0.26 -0.75 4.13 3.78 2fnjA1 VAL 137 HB 0.23 -0.07 -0.23 -0.04 2.12 2.01 2fnjA1 VAL 137 HG13 0.26 0.01 -0.56 -0.04 0.97 0.63 2fnjA1 VAL 137 HG23 0.18 0.01 -0.41 -0.04 0.95 0.69 2fnjA1 GLY 138 H 0.03 0.06 -0.02 -0.55 8.43 7.95 2fnjA1 GLY 138 HA2 -0.01 0.30 0.01 -0.51 4.01 3.81 2fnjA1 GLY 138 HA3 0.19 0.20 0.36 -0.51 4.01 4.25 2fnjA1 SER 139 H -0.03 0.49 -0.19 -0.55 8.46 8.18 2fnjA1 SER 139 HA -0.10 0.05 0.46 -0.75 4.49 4.15 2fnjA1 SER 139 HB2 -0.09 -0.06 -0.02 -0.04 3.95 3.74 2fnjA1 SER 139 HB3 -0.09 0.18 -0.09 -0.04 3.93 3.89 2fnjA1 THR 140 H -0.13 0.10 -0.07 -0.55 8.28 7.64 2fnjA1 THR 140 HA -0.15 0.25 0.85 -0.75 4.39 4.58 2fnjA1 THR 140 HB -0.10 0.01 0.18 -0.04 4.32 4.36 2fnjA1 THR 140 HG23 -0.07 0.05 -0.17 -0.04 1.22 0.99 2fnjA1 GLU 141 H -0.18 0.23 0.15 -0.55 8.60 8.25 2fnjA1 GLU 141 HA -0.64 0.17 0.44 -0.75 4.29 3.50 2fnjA1 GLU 141 HB2 -0.08 0.03 -0.02 -0.04 2.09 1.98 2fnjA1 GLU 141 HB3 -0.13 0.09 0.11 -0.04 1.99 2.02 2fnjA1 GLU 141 HG2 -0.07 0.07 0.04 -0.04 2.34 2.34 2fnjA1 GLU 141 HG3 -0.16 0.00 0.08 -0.04 2.34 2.22 2fnjA1 GLN 142 H -0.19 -0.07 -0.53 -0.55 8.47 7.14 2fnjA1 GLN 142 HA -0.10 0.20 0.62 -0.75 4.36 4.33 2fnjA1 GLN 142 HB2 -0.06 0.01 -0.05 -0.04 2.15 2.02 2fnjA1 GLN 142 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 2fnjA1 GLN 142 HG2 -0.06 -0.12 -0.11 -0.04 2.40 2.07 2fnjA1 GLN 142 HG3 -0.03 0.10 -0.12 -0.04 2.39 2.30 2fnjA1 GLN 142 HE21 0.02 0.01 -0.06 -0.04 6.97 6.91 2fnjA1 GLN 142 HE22 0.00 0.11 -0.12 -0.04 7.69 7.64 2fnjA1 SER 143 H -0.40 0.32 -0.15 -0.55 8.46 7.69 2fnjA1 SER 143 HA 0.14 0.24 0.92 -0.75 4.49 5.04 2fnjA1 SER 143 HB2 0.13 0.13 0.01 -0.04 3.95 4.18 2fnjA1 SER 143 HB3 0.06 0.09 -0.13 -0.04 3.93 3.91 2fnjA1 TRP 144 H 0.42 0.80 0.31 -0.55 7.97 8.95 2fnjA1 TRP 144 HA -0.26 0.31 0.97 -0.75 4.62 4.89 2fnjA1 TRP 144 HB2 -0.35 -0.09 0.08 -0.04 3.23 2.82 2fnjA1 TRP 144 HB3 -1.70 0.02 -0.04 -0.04 3.23 1.47 2fnjA1 TRP 144 HD1 -1.02 0.01 -0.07 -0.04 7.22 6.10 2fnjA1 TRP 144 HE1 -0.91 0.05 -0.10 -0.04 10.20 9.20 2fnjA1 TRP 144 HE3 -0.03 0.09 -0.29 -0.04 7.59 7.32 2fnjA1 TRP 144 HZ2 -0.09 0.04 -0.10 -0.04 7.44 7.25 2fnjA1 TRP 144 HZ3 0.04 -0.05 -0.28 -0.04 7.13 6.80 2fnjA1 TRP 144 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.06 2fnjA1 GLY 145 H 0.30 0.72 0.27 -0.55 8.43 9.18 2fnjA1 GLY 145 HA2 0.52 0.22 0.80 -0.51 4.01 5.04 2fnjA1 GLY 145 HA3 0.39 -0.05 -0.04 -0.51 4.01 3.80 2fnjA1 TRP 146 H 0.54 0.75 0.31 -0.55 7.97 9.02 2fnjA1 TRP 146 HA 0.02 0.27 0.94 -0.75 4.62 5.10 2fnjA1 TRP 146 HB2 -0.29 -0.02 -0.03 -0.04 3.23 2.85 2fnjA1 TRP 146 HB3 -0.44 -0.02 0.19 -0.04 3.23 2.92 2fnjA1 TRP 146 HD1 -0.12 0.09 -0.29 -0.04 7.22 6.86 2fnjA1 TRP 146 HE1 -0.01 0.26 -0.04 -0.04 10.20 10.37 2fnjA1 TRP 146 HE3 -1.64 -0.04 -0.06 -0.04 7.59 5.81 2fnjA1 TRP 146 HZ2 0.01 0.10 0.01 -0.04 7.44 7.53 2fnjA1 TRP 146 HZ3 -0.41 -0.04 -0.09 -0.04 7.13 6.56 2fnjA1 TRP 146 HH2 0.07 -0.02 -0.07 -0.04 7.19 7.13 2fnjA1 ASP 147 H 0.18 0.79 0.28 -0.55 8.40 9.10 2fnjA1 ASP 147 HA -0.02 0.15 0.75 -0.75 4.63 4.75 2fnjA1 ASP 147 HB2 0.39 0.06 0.07 -0.04 2.71 3.19 2fnjA1 ASP 147 HB3 0.09 -0.06 0.24 -0.04 2.70 2.93 2fnjA1 LEU 148 H -0.47 0.54 0.40 -0.55 8.37 8.30 2fnjA1 LEU 148 HA -1.28 0.09 0.37 -0.75 4.35 2.77 2fnjA1 LEU 148 HB2 -0.66 0.02 0.19 -0.04 1.64 1.14 2fnjA1 LEU 148 HB3 -0.66 0.02 -0.01 -0.04 1.64 0.96 2fnjA1 LEU 148 HG -1.02 0.01 0.03 -0.04 1.64 0.61 2fnjA1 LEU 148 HD13 -1.09 0.01 0.00 -0.04 0.93 -0.19 2fnjA1 LEU 148 HD23 -0.57 -0.00 -0.07 -0.04 0.89 0.20 2fnjA1 GLY 149 H -0.32 0.05 -0.06 -0.55 8.43 7.55 2fnjA1 GLY 149 HA2 -0.24 0.12 0.50 -0.51 4.01 3.88 2fnjA1 GLY 149 HA3 -0.21 0.03 0.27 -0.51 4.01 3.59 2fnjA1 ARG 150 H -0.11 0.00 -0.12 -0.55 8.46 7.68 2fnjA1 ARG 150 HA -0.03 0.17 0.56 -0.75 4.34 4.28 2fnjA1 ARG 150 HB2 0.04 -0.05 -0.01 -0.04 1.90 1.84 2fnjA1 ARG 150 HB3 0.04 0.03 0.01 -0.04 1.80 1.84 2fnjA1 ARG 150 HG2 -0.02 0.06 -0.06 -0.04 1.67 1.61 2fnjA1 ARG 150 HG3 -0.04 -0.09 -0.01 -0.04 1.67 1.49 2fnjA1 ARG 150 HD2 0.20 -0.05 -0.03 -0.04 3.22 3.31 2fnjA1 ARG 150 HD3 0.14 0.02 -0.03 -0.04 3.22 3.30 2fnjA1 ASN 151 H -0.13 0.21 -0.36 -0.55 8.53 7.71 2fnjA1 ASN 151 HA 0.33 0.07 0.33 -0.75 4.76 4.74 2fnjA1 ASN 151 HB2 0.10 0.15 0.04 -0.04 2.88 3.12 2fnjA1 ASN 151 HB3 0.23 0.09 0.19 -0.04 2.79 3.26 2fnjA1 ASN 151 HD21 0.18 0.39 0.26 -0.04 7.03 7.81 2fnjA1 ASN 151 HD22 0.36 -0.01 0.16 -0.04 7.74 8.21 2fnjA1 LYS 152 H 0.07 0.19 0.01 -0.55 8.42 8.13 2fnjA1 LYS 152 HA -0.02 0.29 0.79 -0.75 4.32 4.62 2fnjA1 LYS 152 HB2 -0.08 -0.05 -0.24 -0.04 1.87 1.46 2fnjA1 LYS 152 HB3 -0.75 -0.07 -0.17 -0.04 1.79 0.76 2fnjA1 LYS 152 HG2 -0.15 -0.06 -0.15 -0.04 1.46 1.06 2fnjA1 LYS 152 HG3 -0.24 -0.07 -0.27 -0.04 1.46 0.84 2fnjA1 LYS 152 HD2 -0.02 0.12 -0.28 -0.04 1.69 1.46 2fnjA1 LYS 152 HD3 -0.00 0.09 -0.26 -0.04 1.68 1.46 2fnjA1 LYS 152 HE2 0.03 -0.06 -0.12 -0.04 2.99 2.80 2fnjA1 LYS 152 HE3 -0.01 0.05 -0.28 -0.04 2.99 2.70 2fnjA1 LEU 153 H -0.13 0.67 0.28 -0.55 8.37 8.65 2fnjA1 LEU 153 HA 0.15 0.20 0.98 -0.75 4.35 4.93 2fnjA1 LEU 153 HB2 -0.20 -0.02 0.21 -0.04 1.64 1.60 2fnjA1 LEU 153 HB3 -0.39 -0.00 -0.01 -0.04 1.64 1.19 2fnjA1 LEU 153 HG -0.31 0.04 -0.13 -0.04 1.64 1.21 2fnjA1 LEU 153 HD13 -0.76 0.03 -0.00 -0.04 0.93 0.16 2fnjA1 LEU 153 HD23 -0.71 -0.03 -0.13 -0.04 0.89 -0.02 2fnjA1 TYR 154 H 0.47 0.79 0.39 -0.55 8.29 9.39 2fnjA1 TYR 154 HA 0.21 0.23 1.07 -0.75 4.56 5.32 2fnjA1 TYR 154 HB2 0.18 0.02 0.06 -0.04 3.06 3.28 2fnjA1 TYR 154 HB3 0.10 0.09 -0.09 -0.04 2.98 3.04 2fnjA1 TYR 154 HD2 0.12 0.06 -0.08 -0.04 7.15 7.20 2fnjA1 TYR 154 HE2 0.08 -0.07 -0.04 -0.04 6.85 6.78 2fnjA1 HIS 155 H 0.28 0.34 0.04 -0.55 8.41 8.53 2fnjA1 HIS 155 HA -0.22 0.17 0.73 -0.75 4.63 4.55 2fnjA1 HIS 155 HB2 -0.09 -0.00 0.01 -0.04 3.26 3.14 2fnjA1 HIS 155 HB3 0.17 0.00 0.02 -0.04 3.20 3.35 2fnjA1 HIS 155 HD2 0.12 -0.01 -0.09 -0.04 6.97 6.94 2fnjA1 HIS 155 HE1 -1.11 0.26 -0.01 -0.04 7.75 6.84 2fnjA1 ASP 156 H -0.39 0.42 -0.10 -0.55 8.40 7.79 2fnjA1 ASP 156 HA -0.26 -0.20 -0.20 -0.75 4.63 3.22 2fnjA1 ASP 156 HB2 -0.69 -0.02 -0.27 -0.04 2.71 1.70 2fnjA1 ASP 156 HB3 -0.35 0.23 0.03 -0.04 2.70 2.57 2fnjA1 SER 157 H -0.06 0.50 -0.12 -0.55 8.46 8.23 2fnjA1 SER 157 HA 0.06 0.49 0.36 -0.75 4.49 4.65 2fnjA1 SER 157 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 2fnjA1 SER 157 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.97 2fnjA1 LYS 158 H -0.07 0.16 -0.45 -0.55 8.42 7.50 2fnjA1 LYS 158 HA -0.04 0.08 0.50 -0.75 4.32 4.10 2fnjA1 LYS 158 HB2 -0.06 -0.04 0.07 -0.04 1.87 1.79 2fnjA1 LYS 158 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 2fnjA1 LYS 158 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.36 2fnjA1 LYS 158 HG3 -0.07 0.17 0.06 -0.04 1.46 1.58 2fnjA1 LYS 158 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 2fnjA1 LYS 158 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2fnjA1 LYS 158 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.86 2fnjA1 LYS 158 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 2fnjA1 ASN 159 H -0.05 0.39 -0.14 -0.55 8.53 8.20 2fnjA1 ASN 159 HA -0.01 0.17 0.90 -0.75 4.76 5.07 2fnjA1 ASN 159 HB2 -0.05 0.07 0.06 -0.04 2.88 2.93 2fnjA1 ASN 159 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 2fnjA1 ASN 159 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 2fnjA1 ASN 159 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.62 2fnjA1 CYS 160 H -0.00 0.30 0.12 -0.55 8.50 8.37 2fnjA1 CYS 160 HA 0.04 0.09 0.97 -0.75 4.58 4.93 2fnjA1 CYS 160 HB2 0.05 0.16 0.02 -0.04 2.97 3.16 2fnjA1 CYS 160 HB3 0.07 0.01 0.01 -0.04 2.97 3.03 2fnjA1 ALA 161 H 0.06 0.07 0.10 -0.55 8.40 8.08 2fnjA1 ALA 161 HA 0.11 0.03 0.40 -0.75 4.34 4.13 2fnjA1 ALA 161 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2fnjA1 GLY 162 H 0.19 0.01 0.16 -0.55 8.43 8.25 2fnjA1 GLY 162 HA2 0.03 0.30 0.60 -0.51 4.01 4.44 2fnjA1 GLY 162 HA3 -0.13 -0.08 0.28 -0.51 4.01 3.58 2fnjA1 VAL 163 H -0.10 0.39 0.33 -0.55 8.24 8.30 2fnjA1 VAL 163 HA -0.02 0.13 0.95 -0.75 4.13 4.43 2fnjA1 VAL 163 HB -0.08 -0.02 0.15 -0.04 2.12 2.13 2fnjA1 VAL 163 HG13 -0.05 0.04 -0.06 -0.04 0.97 0.87 2fnjA1 VAL 163 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2fnjA1 THR 164 H -0.02 0.09 0.14 -0.55 8.28 7.95 2fnjA1 THR 164 HA 0.01 0.28 0.55 -0.75 4.39 4.48 2fnjA1 THR 164 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 2fnjA1 THR 164 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 2fnjA1 TYR 165 H 0.10 0.74 0.21 -0.55 8.29 8.79 2fnjA1 TYR 165 HA -0.24 -0.15 0.37 -0.75 4.56 3.78 2fnjA1 TYR 165 HB2 -0.32 0.12 -0.27 -0.04 3.06 2.55 2fnjA1 TYR 165 HB3 -0.39 -0.06 -0.13 -0.04 2.98 2.36 2fnjA1 TYR 165 HD2 -1.29 0.02 -0.14 -0.04 7.15 5.70 2fnjA1 TYR 165 HE2 -0.97 0.00 -0.29 -0.04 6.85 5.55 2fnjA1 PRO 166 HA -1.03 0.13 0.43 -0.51 4.44 3.45 2fnjA1 PRO 166 HB2 -0.35 -0.10 0.03 -0.04 2.28 1.82 2fnjA1 PRO 166 HB3 -0.75 0.10 0.16 -0.04 2.02 1.49 2fnjA1 PRO 166 HG2 -0.49 -0.03 0.06 -0.04 2.03 1.53 2fnjA1 PRO 166 HG3 -1.16 0.05 0.07 -0.04 2.03 0.94 2fnjA1 PRO 166 HD2 -0.28 0.17 0.48 -0.04 3.68 4.01 2fnjA1 PRO 166 HD3 -0.70 0.06 0.15 -0.04 3.65 3.12 2fnjA1 ALA 167 H -0.34 0.20 0.16 -0.55 8.40 7.88 2fnjA1 ALA 167 HA -0.10 0.19 0.30 -0.75 4.34 3.98 2fnjA1 ALA 167 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 2fnjA1 ILE 168 H -0.11 0.02 -0.35 -0.55 8.25 7.26 2fnjA1 ILE 168 HA -0.02 0.09 0.39 -0.75 4.18 3.89 2fnjA1 ILE 168 HB 0.13 -0.02 0.04 -0.04 1.89 1.99 2fnjA1 ILE 168 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.42 2fnjA1 ILE 168 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 2fnjA1 ILE 168 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 2fnjA1 ILE 168 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 2fnjA1 LEU 169 H -0.08 0.33 -0.41 -0.55 8.37 7.66 2fnjA1 LEU 169 HA -0.01 -0.03 0.36 -0.75 4.35 3.91 2fnjA1 LEU 169 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 2fnjA1 LEU 169 HB3 0.01 0.05 -0.04 -0.04 1.64 1.61 2fnjA1 LEU 169 HG -0.12 0.09 -0.01 -0.04 1.64 1.56 2fnjA1 LEU 169 HD13 0.05 0.04 -0.09 -0.04 0.93 0.89 2fnjA1 LEU 169 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 2fnjA1 LYS 170 H 0.00 0.19 0.21 -0.55 8.42 8.27 2fnjA1 LYS 170 HA -0.01 0.19 0.86 -0.75 4.32 4.61 2fnjA1 LYS 170 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 2fnjA1 LYS 170 HB3 -0.01 0.17 -0.11 -0.04 1.79 1.80 2fnjA1 LYS 170 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 2fnjA1 LYS 170 HG3 -0.00 -0.02 -0.30 -0.04 1.46 1.10 2fnjA1 LYS 170 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2fnjA1 LYS 170 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 2fnjA1 LYS 170 HE2 -0.01 0.07 -0.01 -0.04 2.99 2.99 2fnjA1 LYS 170 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2fnjA1 ASN 171 H -0.00 0.18 0.15 -0.55 8.53 8.31 2fnjA1 ASN 171 HA 0.00 0.03 0.33 -0.75 4.76 4.37 2fnjA1 ASN 171 HB2 -0.00 0.12 -0.23 -0.04 2.88 2.72 2fnjA1 ASN 171 HB3 -0.00 0.02 0.20 -0.04 2.79 2.97 2fnjA1 ASN 171 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2fnjA1 ASN 171 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 2fnjA1 ASP 172 H 0.00 0.04 -0.45 -0.55 8.40 7.45 2fnjA1 ASP 172 HA 0.01 0.07 0.17 -0.75 4.63 4.12 2fnjA1 ASP 172 HB2 0.00 -0.10 -0.42 -0.04 2.71 2.15 2fnjA1 ASP 172 HB3 0.00 0.03 0.18 -0.04 2.70 2.87 2fnjA1 GLU 173 H 0.01 0.36 -0.37 -0.55 8.60 8.05 2fnjA1 GLU 173 HA 0.00 0.02 0.45 -0.75 4.29 4.00 2fnjA1 GLU 173 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2fnjA1 GLU 173 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2fnjA1 GLU 173 HG2 0.02 -0.09 0.06 -0.04 2.34 2.29 2fnjA1 GLU 173 HG3 0.04 0.07 -0.29 -0.04 2.34 2.12 2fnjA1 ALA 174 H -0.00 0.04 0.15 -0.55 8.40 8.05 2fnjA1 ALA 174 HA 0.02 0.23 0.61 -0.75 4.34 4.45 2fnjA1 ALA 174 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2fnjA1 PHE 175 H 0.12 0.35 0.09 -0.55 8.34 8.36 2fnjA1 PHE 175 HA -0.03 0.08 0.74 -0.75 4.62 4.65 2fnjA1 PHE 175 HB2 0.01 0.02 -0.00 -0.04 3.15 3.13 2fnjA1 PHE 175 HB3 0.05 0.07 0.19 -0.04 3.06 3.32 2fnjA1 PHE 175 HD2 0.09 0.01 -0.02 -0.04 7.28 7.32 2fnjA1 PHE 175 HE2 0.13 -0.03 -0.05 -0.04 7.38 7.38 2fnjA1 PHE 175 HZ 0.06 -0.02 -0.04 -0.04 7.32 7.28 2fnjA1 LEU 176 H -0.35 0.14 -0.01 -0.55 8.37 7.61 2fnjA1 LEU 176 HA -0.28 0.12 0.62 -0.75 4.35 4.06 2fnjA1 LEU 176 HB2 -0.26 -0.03 0.12 -0.04 1.64 1.43 2fnjA1 LEU 176 HB3 -0.21 0.02 -0.03 -0.04 1.64 1.37 2fnjA1 LEU 176 HG -0.15 0.02 -0.06 -0.04 1.64 1.40 2fnjA1 LEU 176 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2fnjA1 LEU 176 HD23 -0.14 0.01 -0.13 -0.04 0.89 0.60 2fnjA1 VAL 177 H -0.37 0.25 0.20 -0.55 8.24 7.77 2fnjA1 VAL 177 HA -0.29 0.06 0.55 -0.75 4.13 3.70 2fnjA1 VAL 177 HB -0.55 -0.05 0.15 -0.04 2.12 1.62 2fnjA1 VAL 177 HG13 -0.68 0.04 -0.09 -0.04 0.97 0.19 2fnjA1 VAL 177 HG23 -0.59 0.04 0.06 -0.04 0.95 0.42 2fnjA1 PRO 178 HA -0.06 0.03 0.44 -0.51 4.44 4.34 2fnjA1 PRO 178 HB2 0.06 -0.12 0.17 -0.04 2.28 2.35 2fnjA1 PRO 178 HB3 -0.03 0.04 0.15 -0.04 2.02 2.14 2fnjA1 PRO 178 HG2 0.16 0.30 0.09 -0.04 2.03 2.54 2fnjA1 PRO 178 HG3 0.06 -0.04 0.14 -0.04 2.03 2.15 2fnjA1 PRO 178 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 2fnjA1 PRO 178 HD3 -0.15 0.27 0.28 -0.04 3.65 4.01 2fnjA1 ASP 179 H 0.05 0.06 0.17 -0.55 8.40 8.13 2fnjA1 ASP 179 HA 0.04 0.18 0.29 -0.75 4.63 4.39 2fnjA1 ASP 179 HB2 0.20 -0.02 0.14 -0.04 2.71 2.99 2fnjA1 ASP 179 HB3 0.27 0.01 -0.06 -0.04 2.70 2.87 2fnjA1 LYS 180 H 0.20 0.02 -0.14 -0.55 8.42 7.95 2fnjA1 LYS 180 HA 0.16 0.52 1.25 -0.75 4.32 5.49 2fnjA1 LYS 180 HB2 0.15 -0.08 0.06 -0.04 1.87 1.96 2fnjA1 LYS 180 HB3 0.12 0.03 0.03 -0.04 1.79 1.93 2fnjA1 LYS 180 HG2 0.38 0.08 -0.07 -0.04 1.46 1.81 2fnjA1 LYS 180 HG3 0.35 -0.14 -0.16 -0.04 1.46 1.47 2fnjA1 LYS 180 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 2fnjA1 LYS 180 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 2fnjA1 LYS 180 HE2 -0.38 0.02 -0.06 -0.04 2.99 2.53 2fnjA1 LYS 180 HE3 -0.21 -0.04 -0.05 -0.04 2.99 2.65 2fnjA1 PHE 181 H -0.16 0.54 0.42 -0.55 8.34 8.58 2fnjA1 PHE 181 HA 0.16 -0.00 0.64 -0.75 4.62 4.66 2fnjA1 PHE 181 HB2 0.30 0.06 0.18 -0.04 3.15 3.65 2fnjA1 PHE 181 HB3 0.19 0.09 0.02 -0.04 3.06 3.31 2fnjA1 PHE 181 HD2 0.29 0.11 -0.37 -0.04 7.28 7.27 2fnjA1 PHE 181 HE2 0.28 0.01 -0.11 -0.04 7.38 7.52 2fnjA1 PHE 181 HZ 0.28 -0.04 -0.09 -0.04 7.32 7.44 2fnjA1 LEU 182 H 0.35 0.71 0.42 -0.55 8.37 9.30 2fnjA1 LEU 182 HA 0.01 0.26 1.18 -0.75 4.35 5.04 2fnjA1 LEU 182 HB2 0.10 -0.10 0.11 -0.04 1.64 1.72 2fnjA1 LEU 182 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 2fnjA1 LEU 182 HG 0.10 -0.07 -0.15 -0.04 1.64 1.48 2fnjA1 LEU 182 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 2fnjA1 LEU 182 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2fnjA1 VAL 183 H -0.33 0.72 0.44 -0.55 8.24 8.52 2fnjA1 VAL 183 HA -0.38 0.20 1.03 -0.75 4.13 4.23 2fnjA1 VAL 183 HB -1.95 -0.04 0.20 -0.04 2.12 0.29 2fnjA1 VAL 183 HG13 -0.66 0.00 -0.11 -0.04 0.97 0.16 2fnjA1 VAL 183 HG23 0.28 0.02 -0.10 -0.04 0.95 1.10 2fnjA1 ALA 184 H -0.49 0.80 0.33 -0.55 8.40 8.50 2fnjA1 ALA 184 HA -0.33 0.29 1.16 -0.75 4.34 4.71 2fnjA1 ALA 184 HB3 -0.12 -0.03 -0.08 -0.04 1.41 1.13 2fnjA1 LEU 185 H -0.18 0.87 0.35 -0.55 8.37 8.86 2fnjA1 LEU 185 HA -0.10 0.24 1.07 -0.75 4.35 4.80 2fnjA1 LEU 185 HB2 0.08 0.00 -0.05 -0.04 1.64 1.63 2fnjA1 LEU 185 HB3 0.30 0.01 0.17 -0.04 1.64 2.08 2fnjA1 LEU 185 HG 0.07 -0.08 -0.40 -0.04 1.64 1.19 2fnjA1 LEU 185 HD13 -0.05 0.05 -0.16 -0.04 0.93 0.73 2fnjA1 LEU 185 HD23 0.19 0.01 -0.13 -0.04 0.89 0.92 2fnjA1 ASP 186 H -0.05 0.75 0.23 -0.55 8.40 8.78 2fnjA1 ASP 186 HA -0.01 0.16 0.90 -0.75 4.63 4.92 2fnjA1 ASP 186 HB2 -0.04 0.08 -0.03 -0.04 2.71 2.67 2fnjA1 ASP 186 HB3 -0.04 -0.05 0.20 -0.04 2.70 2.77 2fnjA1 MET 187 H 0.06 0.80 0.04 -0.55 8.47 8.82 2fnjA1 MET 187 HA -0.03 0.11 0.41 -0.75 4.52 4.26 2fnjA1 MET 187 HB2 0.07 -0.00 -0.36 -0.04 2.15 1.82 2fnjA1 MET 187 HB3 0.01 0.23 -0.34 -0.04 2.03 1.88 2fnjA1 MET 187 HG2 0.08 0.03 -0.27 -0.04 2.63 2.43 2fnjA1 MET 187 HG3 0.01 -0.02 -0.53 -0.04 2.56 1.97 2fnjA1 MET 187 HE3 -0.06 0.03 -0.01 -0.04 2.10 2.02 2fnjA1 ASP 188 H -0.01 0.01 -0.39 -0.55 8.40 7.46 2fnjA1 ASP 188 HA -0.01 0.20 0.64 -0.75 4.63 4.71 2fnjA1 ASP 188 HB2 -0.02 -0.05 0.03 -0.04 2.71 2.63 2fnjA1 ASP 188 HB3 -0.02 0.10 0.04 -0.04 2.70 2.79 2fnjA1 GLU 189 H -0.03 -0.02 -0.11 -0.55 8.60 7.90 2fnjA1 GLU 189 HA -0.02 0.22 0.68 -0.75 4.29 4.42 2fnjA1 GLU 189 HB2 -0.03 -0.10 0.04 -0.04 2.09 1.96 2fnjA1 GLU 189 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.86 2fnjA1 GLU 189 HG2 -0.02 0.05 0.05 -0.04 2.34 2.37 2fnjA1 GLU 189 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 2fnjA1 GLY 190 H -0.04 0.14 -0.31 -0.55 8.43 7.67 2fnjA1 GLY 190 HA2 -0.09 0.12 0.10 -0.51 4.01 3.64 2fnjA1 GLY 190 HA3 -0.07 -0.12 0.38 -0.51 4.01 3.70 2fnjA1 THR 191 H -0.06 0.37 0.16 -0.55 8.28 8.19 2fnjA1 THR 191 HA -0.07 0.40 1.10 -0.75 4.39 5.08 2fnjA1 THR 191 HB -0.04 0.08 0.10 -0.04 4.32 4.42 2fnjA1 THR 191 HG23 -0.03 -0.02 -0.29 -0.04 1.22 0.83 2fnjA1 LEU 192 H -0.04 0.52 0.35 -0.55 8.37 8.65 2fnjA1 LEU 192 HA -0.16 0.31 1.04 -0.75 4.35 4.79 2fnjA1 LEU 192 HB2 -0.07 0.01 -0.13 -0.04 1.64 1.41 2fnjA1 LEU 192 HB3 0.20 -0.09 0.08 -0.04 1.64 1.79 2fnjA1 LEU 192 HG -0.40 0.04 -0.17 -0.04 1.64 1.06 2fnjA1 LEU 192 HD13 -0.21 0.05 -0.12 -0.04 0.93 0.61 2fnjA1 LEU 192 HD23 0.30 -0.00 -0.13 -0.04 0.89 1.02 2fnjA1 SER 193 H -0.34 0.64 0.38 -0.55 8.46 8.59 2fnjA1 SER 193 HA -0.24 0.17 0.76 -0.75 4.49 4.42 2fnjA1 SER 193 HB2 -0.19 0.08 -0.00 -0.04 3.95 3.79 2fnjA1 SER 193 HB3 -0.08 -0.06 -0.16 -0.04 3.93 3.59 2fnjA1 PHE 194 H 0.05 0.31 0.19 -0.55 8.34 8.34 2fnjA1 PHE 194 HA 0.04 0.27 1.13 -0.75 4.62 5.31 2fnjA1 PHE 194 HB2 -0.14 -0.01 0.01 -0.04 3.15 2.97 2fnjA1 PHE 194 HB3 0.26 0.08 0.05 -0.04 3.06 3.41 2fnjA1 PHE 194 HD2 0.01 0.05 -0.10 -0.04 7.28 7.20 2fnjA1 PHE 194 HE2 0.15 -0.01 -0.15 -0.04 7.38 7.33 2fnjA1 PHE 194 HZ 0.39 0.07 -0.05 -0.04 7.32 7.69 2fnjA1 ILE 195 H 0.29 0.57 0.30 -0.55 8.25 8.86 2fnjA1 ILE 195 HA 0.17 0.31 0.90 -0.75 4.18 4.81 2fnjA1 ILE 195 HB 0.14 -0.06 0.02 -0.04 1.89 1.94 2fnjA1 ILE 195 HG12 0.15 0.04 -0.24 -0.04 1.49 1.39 2fnjA1 ILE 195 HG13 0.26 0.04 -0.31 -0.04 1.21 1.16 2fnjA1 ILE 195 HG23 0.14 -0.01 -0.46 -0.04 0.93 0.56 2fnjA1 ILE 195 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 2fnjA1 VAL 196 H 0.20 0.77 0.20 -0.55 8.24 8.87 2fnjA1 VAL 196 HA 0.28 0.12 1.04 -0.75 4.13 4.82 2fnjA1 VAL 196 HB 0.36 0.06 0.10 -0.04 2.12 2.60 2fnjA1 VAL 196 HG13 0.18 0.03 -0.00 -0.04 0.97 1.13 2fnjA1 VAL 196 HG23 0.45 -0.00 -0.17 -0.04 0.95 1.19 2fnjA1 ASP 197 H 0.16 0.23 0.18 -0.55 8.40 8.41 2fnjA1 ASP 197 HA 0.09 0.04 0.36 -0.75 4.63 4.36 2fnjA1 ASP 197 HB2 0.10 0.07 -0.34 -0.04 2.71 2.50 2fnjA1 ASP 197 HB3 0.07 0.04 0.30 -0.04 2.70 3.06 2fnjA1 GLN 198 H 0.11 0.02 -0.35 -0.55 8.47 7.71 2fnjA1 GLN 198 HA 0.08 -0.03 0.16 -0.75 4.36 3.82 2fnjA1 GLN 198 HB2 0.06 0.32 0.12 -0.04 2.15 2.60 2fnjA1 GLN 198 HB3 0.05 -0.01 0.14 -0.04 2.02 2.16 2fnjA1 GLN 198 HG2 0.05 -0.05 -0.09 -0.04 2.40 2.28 2fnjA1 GLN 198 HG3 0.05 -0.02 -0.31 -0.04 2.39 2.06 2fnjA1 GLN 198 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2fnjA1 GLN 198 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.60 2fnjA1 GLN 199 H 0.13 0.56 -0.64 -0.55 8.47 7.98 2fnjA1 GLN 199 HA 0.15 0.21 1.02 -0.75 4.36 4.98 2fnjA1 GLN 199 HB2 0.15 0.09 0.15 -0.04 2.15 2.49 2fnjA1 GLN 199 HB3 0.19 0.05 -0.01 -0.04 2.02 2.21 2fnjA1 GLN 199 HG2 0.07 0.02 -0.11 -0.04 2.40 2.35 2fnjA1 GLN 199 HG3 0.06 0.08 -0.00 -0.04 2.39 2.49 2fnjA1 GLN 199 HE21 -0.11 -0.04 0.00 -0.04 6.97 6.78 2fnjA1 GLN 199 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2fnjA1 TYR 200 H 0.25 0.36 0.14 -0.55 8.29 8.49 2fnjA1 TYR 200 HA 0.03 0.04 0.51 -0.75 4.56 4.39 2fnjA1 TYR 200 HB2 0.00 -0.05 -0.08 -0.04 3.06 2.89 2fnjA1 TYR 200 HB3 -0.01 0.07 -0.41 -0.04 2.98 2.60 2fnjA1 TYR 200 HD2 -0.07 0.06 -0.21 -0.04 7.15 6.90 2fnjA1 TYR 200 HE2 -0.09 0.00 -0.11 -0.04 6.85 6.61 2fnjA1 LEU 201 H -0.30 0.57 0.36 -0.55 8.37 8.46 2fnjA1 LEU 201 HA -0.42 0.18 0.78 -0.75 4.35 4.13 2fnjA1 LEU 201 HB2 -0.41 0.00 0.11 -0.04 1.64 1.30 2fnjA1 LEU 201 HB3 -0.89 -0.07 0.18 -0.04 1.64 0.81 2fnjA1 LEU 201 HG -0.02 0.08 -0.00 -0.04 1.64 1.66 2fnjA1 LEU 201 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 2fnjA1 LEU 201 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2fnjA1 GLY 202 H -1.59 -0.03 -0.27 -0.55 8.43 6.00 2fnjA1 GLY 202 HA2 -0.60 -0.03 0.26 -0.51 4.01 3.14 2fnjA1 GLY 202 HA3 -0.43 0.21 0.61 -0.51 4.01 3.89 2fnjA1 ILE 203 H -0.11 0.09 0.12 -0.55 8.25 7.80 2fnjA1 ILE 203 HA -0.10 0.01 0.49 -0.75 4.18 3.83 2fnjA1 ILE 203 HB -0.05 0.00 0.10 -0.04 1.89 1.89 2fnjA1 ILE 203 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 2fnjA1 ILE 203 HG13 0.08 -0.06 0.01 -0.04 1.21 1.19 2fnjA1 ILE 203 HG23 -0.07 0.02 -0.27 -0.04 0.93 0.57 2fnjA1 ILE 203 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 2fnjA1 ALA 204 H -0.21 0.71 0.53 -0.55 8.40 8.88 2fnjA1 ALA 204 HA -0.63 0.17 0.80 -0.75 4.34 3.93 2fnjA1 ALA 204 HB3 -0.72 -0.02 -0.01 -0.04 1.41 0.62 2fnjA1 PHE 205 H -0.07 0.23 0.34 -0.55 8.34 8.29 2fnjA1 PHE 205 HA -0.02 0.25 0.89 -0.75 4.62 4.98 2fnjA1 PHE 205 HB2 -0.16 -0.12 -0.03 -0.04 3.15 2.80 2fnjA1 PHE 205 HB3 -0.05 0.13 0.02 -0.04 3.06 3.12 2fnjA1 PHE 205 HD2 0.14 -0.02 -0.10 -0.04 7.28 7.26 2fnjA1 PHE 205 HE2 0.26 -0.01 -0.33 -0.04 7.38 7.26 2fnjA1 PHE 205 HZ 0.22 0.09 -0.03 -0.04 7.32 7.55 2fnjA1 ARG 206 H 0.13 0.26 0.19 -0.55 8.46 8.48 2fnjA1 ARG 206 HA -0.03 0.28 0.94 -0.75 4.34 4.78 2fnjA1 ARG 206 HB2 0.03 0.02 0.01 -0.04 1.90 1.92 2fnjA1 ARG 206 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 2fnjA1 ARG 206 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.52 2fnjA1 ARG 206 HG3 -0.01 -0.06 -0.41 -0.04 1.67 1.15 2fnjA1 ARG 206 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2fnjA1 ARG 206 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.15 2fnjA1 GLY 207 H -0.02 0.18 0.25 -0.55 8.43 8.30 2fnjA1 GLY 207 HA2 0.00 -0.00 0.37 -0.51 4.01 3.86 2fnjA1 GLY 207 HA3 0.04 0.11 0.52 -0.51 4.01 4.16 2fnjA1 LEU 208 H -0.13 0.36 -0.01 -0.55 8.37 8.05 2fnjA1 LEU 208 HA -0.27 0.24 0.60 -0.75 4.35 4.16 2fnjA1 LEU 208 HB2 -0.22 -0.15 -0.27 -0.04 1.64 0.96 2fnjA1 LEU 208 HB3 -0.39 -0.01 -0.10 -0.04 1.64 1.10 2fnjA1 LEU 208 HG -0.33 0.12 -0.55 -0.04 1.64 0.84 2fnjA1 LEU 208 HD13 -0.43 -0.02 -0.40 -0.04 0.93 0.03 2fnjA1 LEU 208 HD23 -1.35 0.02 -0.37 -0.04 0.89 -0.85 2fnjA1 ARG 209 H -0.06 0.02 -0.22 -0.55 8.46 7.65 2fnjA1 ARG 209 HA -0.04 0.14 0.45 -0.75 4.34 4.13 2fnjA1 ARG 209 HB2 -0.01 -0.02 -0.00 -0.04 1.90 1.82 2fnjA1 ARG 209 HB3 -0.01 0.04 -0.00 -0.04 1.80 1.79 2fnjA1 ARG 209 HG2 -0.03 0.14 -0.40 -0.04 1.67 1.34 2fnjA1 ARG 209 HG3 -0.04 -0.17 -0.39 -0.04 1.67 1.03 2fnjA1 ARG 209 HD2 -0.02 0.01 -0.14 -0.04 3.22 3.03 2fnjA1 ARG 209 HD3 -0.01 -0.06 -0.07 -0.04 3.22 3.04 2fnjA1 GLY 210 H -0.01 0.24 0.24 -0.55 8.43 8.35 2fnjA1 GLY 210 HA2 0.00 -0.02 0.38 -0.51 4.01 3.87 2fnjA1 GLY 210 HA3 0.01 0.08 0.52 -0.51 4.01 4.11 2fnjA1 LYS 211 H -0.03 0.27 -0.22 -0.55 8.42 7.89 2fnjA1 LYS 211 HA 0.04 0.14 0.78 -0.75 4.32 4.52 2fnjA1 LYS 211 HB2 -0.07 0.10 -0.06 -0.04 1.87 1.80 2fnjA1 LYS 211 HB3 0.06 -0.11 -0.02 -0.04 1.79 1.68 2fnjA1 LYS 211 HG2 0.09 -0.04 -0.13 -0.04 1.46 1.35 2fnjA1 LYS 211 HG3 0.01 0.13 -0.31 -0.04 1.46 1.25 2fnjA1 LYS 211 HD2 -0.17 0.00 -0.08 -0.04 1.69 1.40 2fnjA1 LYS 211 HD3 0.20 -0.07 -0.10 -0.04 1.68 1.66 2fnjA1 LYS 211 HE2 0.60 -0.00 -0.05 -0.04 2.99 3.49 2fnjA1 LYS 211 HE3 0.25 -0.07 -0.05 -0.04 2.99 3.08 2fnjA1 LYS 212 H 0.06 0.15 0.08 -0.55 8.42 8.16 2fnjA1 LYS 212 HA -0.06 0.33 0.72 -0.75 4.32 4.56 2fnjA1 LYS 212 HB2 0.01 0.01 -0.06 -0.04 1.87 1.80 2fnjA1 LYS 212 HB3 0.09 -0.10 0.18 -0.04 1.79 1.92 2fnjA1 LYS 212 HG2 -0.22 -0.04 -0.21 -0.04 1.46 0.95 2fnjA1 LYS 212 HG3 -0.14 0.07 -0.32 -0.04 1.46 1.02 2fnjA1 LYS 212 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2fnjA1 LYS 212 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.66 2fnjA1 LYS 212 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.84 2fnjA1 LYS 212 HE3 -0.10 0.12 -0.03 -0.04 2.99 2.94 2fnjA1 LEU 213 H -0.09 0.66 0.17 -0.55 8.37 8.56 2fnjA1 LEU 213 HA 0.16 0.36 1.07 -0.75 4.35 5.19 2fnjA1 LEU 213 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.56 2fnjA1 LEU 213 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.58 2fnjA1 LEU 213 HG -0.08 -0.00 -0.34 -0.04 1.64 1.18 2fnjA1 LEU 213 HD13 -0.35 -0.01 -0.18 -0.04 0.93 0.35 2fnjA1 LEU 213 HD23 0.06 0.03 -0.34 -0.04 0.89 0.59 2fnjA1 TYR 214 H 0.36 0.66 0.40 -0.55 8.29 9.16 2fnjA1 TYR 214 HA -0.06 0.29 1.01 -0.75 4.56 5.04 2fnjA1 TYR 214 HB2 0.07 -0.03 0.00 -0.04 3.06 3.06 2fnjA1 TYR 214 HB3 0.02 0.07 0.02 -0.04 2.98 3.04 2fnjA1 TYR 214 HD2 0.02 0.23 -0.22 -0.04 7.15 7.14 2fnjA1 TYR 214 HE2 0.01 0.04 -0.08 -0.04 6.85 6.78 2fnjA1 PRO 215 HA 0.26 0.19 0.65 -0.51 4.44 5.04 2fnjA1 PRO 215 HB2 -0.39 -0.01 0.05 -0.04 2.28 1.89 2fnjA1 PRO 215 HB3 -0.74 0.02 0.11 -0.04 2.02 1.38 2fnjA1 PRO 215 HG2 -1.04 0.08 0.10 -0.04 2.03 1.14 2fnjA1 PRO 215 HG3 -1.65 0.00 0.07 -0.04 2.03 0.41 2fnjA1 PRO 215 HD2 -0.16 0.00 0.25 -0.04 3.68 3.72 2fnjA1 PRO 215 HD3 -0.29 0.29 0.31 -0.04 3.65 3.91 2fnjA1 ILE 216 H 0.47 0.56 0.37 -0.55 8.25 9.10 2fnjA1 ILE 216 HA 0.43 0.30 0.63 -0.75 4.18 4.79 2fnjA1 ILE 216 HB 0.23 0.11 -0.31 -0.04 1.89 1.88 2fnjA1 ILE 216 HG12 0.16 -0.02 -0.19 -0.04 1.49 1.40 2fnjA1 ILE 216 HG13 0.10 0.08 -0.01 -0.04 1.21 1.34 2fnjA1 ILE 216 HG23 0.29 -0.04 -0.49 -0.04 0.93 0.65 2fnjA1 ILE 216 HD13 0.09 -0.02 -0.25 -0.04 0.88 0.66 2fnjA1 VAL 217 H 0.14 0.35 0.28 -0.55 8.24 8.46 2fnjA1 VAL 217 HA 0.40 0.17 0.76 -0.75 4.13 4.71 2fnjA1 VAL 217 HB 0.52 0.11 0.14 -0.04 2.12 2.86 2fnjA1 VAL 217 HG13 0.61 -0.03 -0.13 -0.04 0.97 1.38 2fnjA1 VAL 217 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.71 2fnjA1 SER 218 H 0.35 0.45 0.30 -0.55 8.46 9.02 2fnjA1 SER 218 HA 0.10 0.32 0.81 -0.75 4.49 4.97 2fnjA1 SER 218 HB2 0.12 0.06 -0.04 -0.04 3.95 4.05 2fnjA1 SER 218 HB3 0.12 0.00 -0.13 -0.04 3.93 3.88 2fnjA1 ALA 219 H 0.13 0.66 0.39 -0.55 8.40 9.03 2fnjA1 ALA 219 HA 0.46 0.26 1.09 -0.75 4.34 5.39 2fnjA1 ALA 219 HB3 0.18 -0.00 0.03 -0.04 1.41 1.58 2fnjA1 VAL 220 H 0.34 0.15 0.29 -0.55 8.24 8.47 2fnjA1 VAL 220 HA 0.24 0.33 1.01 -0.75 4.13 4.95 2fnjA1 VAL 220 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 2fnjA1 VAL 220 HG13 0.25 0.03 -0.07 -0.04 0.97 1.14 2fnjA1 VAL 220 HG23 0.14 0.02 -0.03 -0.04 0.95 1.03 2fnjA1 TRP 221 H 0.41 0.04 0.10 -0.55 7.97 7.97 2fnjA1 TRP 221 HA 0.01 0.06 0.60 -0.75 4.62 4.54 2fnjA1 TRP 221 HB2 0.11 -0.01 -0.38 -0.04 3.23 2.90 2fnjA1 TRP 221 HB3 0.12 0.09 -0.00 -0.04 3.23 3.40 2fnjA1 TRP 221 HD1 0.02 -0.07 -0.33 -0.04 7.22 6.80 2fnjA1 TRP 221 HE1 0.04 0.01 -0.03 -0.04 10.20 10.18 2fnjA1 TRP 221 HE3 -0.03 -0.07 -0.26 -0.04 7.59 7.19 2fnjA1 TRP 221 HZ2 0.02 -0.00 0.05 -0.04 7.44 7.46 2fnjA1 TRP 221 HZ3 -0.04 -0.06 -0.01 -0.04 7.13 6.98 2fnjA1 TRP 221 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 2fnjA1 GLY 222 H -0.61 0.11 0.13 -0.55 8.43 7.51 2fnjA1 GLY 222 HA2 -0.21 0.10 0.20 -0.51 4.01 3.59 2fnjA1 GLY 222 HA3 -0.36 -0.01 0.32 -0.51 4.01 3.46 2fnjA1 HIS 223 H -0.28 0.54 0.17 -0.55 8.41 8.29 2fnjA1 HIS 223 HA -0.51 0.11 0.40 -0.75 4.63 3.87 2fnjA1 HIS 223 HB2 0.03 0.25 0.18 -0.04 3.26 3.68 2fnjA1 HIS 223 HB3 0.05 -0.07 0.18 -0.04 3.20 3.32 2fnjA1 HIS 223 HD2 -0.02 0.03 -0.15 -0.04 6.97 6.79 2fnjA1 HIS 223 HE1 0.18 -0.02 0.01 -0.04 7.75 7.87 2fnjA1 CYS 224 H 0.07 0.41 -0.28 -0.55 8.50 8.15 2fnjA1 CYS 224 HA 0.09 0.02 0.42 -0.75 4.58 4.35 2fnjA1 CYS 224 HB2 -0.04 0.03 0.10 -0.04 2.97 3.03 2fnjA1 CYS 224 HB3 0.44 -0.01 0.07 -0.04 2.97 3.42 2fnjA1 GLU 225 H -0.22 0.18 0.22 -0.55 8.60 8.22 2fnjA1 GLU 225 HA -0.53 0.44 1.04 -0.75 4.29 4.49 2fnjA1 GLU 225 HB2 -0.10 -0.09 0.17 -0.04 2.09 2.03 2fnjA1 GLU 225 HB3 -0.13 -0.02 0.02 -0.04 1.99 1.81 2fnjA1 GLU 225 HG2 -0.15 0.06 -0.06 -0.04 2.34 2.16 2fnjA1 GLU 225 HG3 -0.09 0.14 -0.17 -0.04 2.34 2.17 2fnjA1 ILE 226 H -1.25 0.30 0.21 -0.55 8.25 6.96 2fnjA1 ILE 226 HA -0.41 0.37 1.21 -0.75 4.18 4.60 2fnjA1 ILE 226 HB -1.40 -0.07 0.08 -0.04 1.89 0.46 2fnjA1 ILE 226 HG12 -1.89 -0.02 -0.08 -0.04 1.49 -0.54 2fnjA1 ILE 226 HG13 -1.50 0.07 -0.03 -0.04 1.21 -0.29 2fnjA1 ILE 226 HG23 0.12 0.01 -0.22 -0.04 0.93 0.80 2fnjA1 ILE 226 HD13 -1.30 -0.05 -0.27 -0.04 0.88 -0.78 2fnjA1 THR 227 H 0.09 0.59 0.39 -0.55 8.28 8.81 2fnjA1 THR 227 HA 0.28 0.33 1.05 -0.75 4.39 5.29 2fnjA1 THR 227 HB 0.28 -0.07 0.14 -0.04 4.32 4.63 2fnjA1 THR 227 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.05 2fnjA1 MET 228 H 0.07 0.66 0.35 -0.55 8.47 9.00 2fnjA1 MET 228 HA 0.09 0.35 1.11 -0.75 4.52 5.31 2fnjA1 MET 228 HB2 -0.33 -0.02 -0.05 -0.04 2.15 1.70 2fnjA1 MET 228 HB3 -1.05 -0.02 0.18 -0.04 2.03 1.10 2fnjA1 MET 228 HG2 -0.36 -0.03 -0.26 -0.04 2.63 1.94 2fnjA1 MET 228 HG3 0.00 0.03 -0.10 -0.04 2.56 2.46 2fnjA1 MET 228 HE3 -1.19 0.00 -0.03 -0.04 2.10 0.84 2fnjA1 ARG 229 H 0.09 0.58 0.23 -0.55 8.46 8.80 2fnjA1 ARG 229 HA 0.03 0.16 0.99 -0.75 4.34 4.78 2fnjA1 ARG 229 HB2 0.05 -0.06 0.14 -0.04 1.90 1.99 2fnjA1 ARG 229 HB3 0.05 0.08 0.00 -0.04 1.80 1.89 2fnjA1 ARG 229 HG2 0.03 0.01 -0.09 -0.04 1.67 1.59 2fnjA1 ARG 229 HG3 0.05 -0.06 -0.35 -0.04 1.67 1.26 2fnjA1 ARG 229 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2fnjA1 ARG 229 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 2fnjA1 TYR 230 H 0.15 0.21 0.11 -0.55 8.29 8.22 2fnjA1 TYR 230 HA 0.12 -0.00 0.56 -0.75 4.56 4.49 2fnjA1 TYR 230 HB2 -0.02 0.11 0.10 -0.04 3.06 3.21 2fnjA1 TYR 230 HB3 0.04 -0.06 -0.01 -0.04 2.98 2.91 2fnjA1 TYR 230 HD2 -0.05 -0.01 -0.16 -0.04 7.15 6.88 2fnjA1 TYR 230 HE2 -0.06 -0.04 -0.09 -0.04 6.85 6.62 2fnjA1 ILE 231 H -0.27 0.53 0.60 -0.55 8.25 8.56 2fnjA1 ILE 231 HA -0.07 0.13 0.81 -0.75 4.18 4.31 2fnjA1 ILE 231 HB -0.15 0.07 0.03 -0.04 1.89 1.79 2fnjA1 ILE 231 HG12 0.00 -0.10 0.02 -0.04 1.49 1.38 2fnjA1 ILE 231 HG13 -0.03 -0.04 -0.16 -0.04 1.21 0.93 2fnjA1 ILE 231 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.70 2fnjA1 ILE 231 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 2fnjA1 GLY 232 H -0.77 0.35 0.34 -0.55 8.43 7.81 2fnjA1 GLY 232 HA2 -0.14 -0.01 0.36 -0.51 4.01 3.71 2fnjA1 GLY 232 HA3 -0.15 0.21 0.49 -0.51 4.01 4.05 2fnjA1 GLY 233 H 0.00 0.26 0.24 -0.55 8.43 8.39 2fnjA1 GLY 233 HA2 -0.24 0.40 1.12 -0.51 4.01 4.78 2fnjA1 GLY 233 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.75 2fnjA1 LEU 234 H -0.26 0.55 0.33 -0.55 8.37 8.44 2fnjA1 LEU 234 HA -0.06 0.13 0.93 -0.75 4.35 4.59 2fnjA1 LEU 234 HB2 -0.09 0.01 -0.20 -0.04 1.64 1.31 2fnjA1 LEU 234 HB3 -0.09 -0.10 0.06 -0.04 1.64 1.47 2fnjA1 LEU 234 HG -0.06 0.02 -0.05 -0.04 1.64 1.52 2fnjA1 LEU 234 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.82 2fnjA1 LEU 234 HD23 -0.04 0.01 0.11 -0.04 0.89 0.93 2fnjA1 ASP 235 H -0.04 0.16 0.15 -0.55 8.40 8.13 2fnjA1 ASP 235 HA -0.03 0.06 0.53 -0.75 4.63 4.43 2fnjA1 ASP 235 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.70 2fnjA1 ASP 235 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2fnjA1 PRO 236 HA -0.03 0.14 0.53 -0.51 4.44 4.57 2fnjA1 PRO 236 HB2 -0.02 0.06 0.22 -0.04 2.28 2.50 2fnjA1 PRO 236 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 2fnjA1 PRO 236 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 2fnjA1 PRO 236 HG3 -0.01 0.01 0.11 -0.04 2.03 2.11 2fnjA1 PRO 236 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2fnjA1 PRO 236 HD3 -0.02 0.01 0.25 -0.04 3.65 3.85 2fnjA1 GLU 237 H -0.02 0.44 -0.38 -0.55 8.60 8.09 2fnjA1 GLU 237 HA -0.01 0.21 0.89 -0.75 4.29 4.63 2fnjA1 GLU 237 HB2 -0.01 -0.03 -0.07 -0.04 2.09 1.94 2fnjA1 GLU 237 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 2fnjA1 GLU 237 HG2 -0.01 -0.12 -0.30 -0.04 2.34 1.86 2fnjA1 GLU 237 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2fnjA1 PRO 238 HA -0.02 -0.02 0.44 -0.51 4.44 4.33 2fnjA1 PRO 238 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.27 2fnjA1 PRO 238 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2fnjA1 PRO 238 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2fnjA1 PRO 238 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2fnjA1 PRO 238 HD2 -0.01 0.08 0.17 -0.04 3.68 3.89 2fnjA1 PRO 238 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2fnjA1 LEU 239 H -0.02 0.04 0.16 -0.55 8.37 8.01 2fnjA1 LEU 239 HA -0.02 0.17 0.60 -0.75 4.35 4.36 2fnjA1 LEU 239 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.54 2fnjA1 LEU 239 HB3 -0.02 0.03 0.03 -0.04 1.64 1.63 2fnjA1 LEU 239 HG -0.03 0.07 0.04 -0.04 1.64 1.68 2fnjA1 LEU 239 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2fnjA1 LEU 239 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 2fnjA1 PRO 240 HA -0.01 0.08 0.49 -0.51 4.44 4.49 2fnjA1 PRO 240 HB2 -0.01 -0.11 0.06 -0.04 2.28 2.17 2fnjA1 PRO 240 HB3 -0.01 0.11 0.13 -0.04 2.02 2.22 2fnjA1 PRO 240 HG2 -0.01 -0.10 0.12 -0.04 2.03 1.99 2fnjA1 PRO 240 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 2fnjA1 PRO 240 HD2 -0.02 0.11 0.22 -0.04 3.68 3.95 2fnjA1 PRO 240 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 2fnjA1 LEU 241 H -0.01 0.19 0.19 -0.55 8.37 8.19 2fnjA1 LEU 241 HA -0.01 0.10 0.38 -0.75 4.35 4.06 2fnjA1 LEU 241 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 2fnjA1 LEU 241 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.68 2fnjA1 LEU 241 HG -0.01 -0.00 -0.12 -0.04 1.64 1.47 2fnjA1 LEU 241 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2fnjA1 LEU 241 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 2fnjA1 MET 242 H -0.01 0.09 -0.19 -0.55 8.47 7.80 2fnjA1 MET 242 HA -0.01 0.08 0.36 -0.75 4.52 4.19 2fnjA1 MET 242 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.10 2fnjA1 MET 242 HB3 -0.01 0.08 -0.05 -0.04 2.03 2.02 2fnjA1 MET 242 HG2 -0.01 0.04 0.03 -0.04 2.63 2.66 2fnjA1 MET 242 HG3 -0.01 -0.07 0.05 -0.04 2.56 2.50 2fnjA1 MET 242 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.07 2fnjA1 ASP 243 H -0.01 0.16 -0.25 -0.55 8.40 7.75 2fnjA1 ASP 243 HA -0.01 0.09 0.43 -0.75 4.63 4.38 2fnjA1 ASP 243 HB2 -0.02 0.09 0.04 -0.04 2.71 2.77 2fnjA1 ASP 243 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 2fnjA1 LEU 244 H -0.02 0.42 -0.19 -0.55 8.37 8.03 2fnjA1 LEU 244 HA -0.02 0.03 0.39 -0.75 4.35 3.99 2fnjA1 LEU 244 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 2fnjA1 LEU 244 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.55 2fnjA1 LEU 244 HG -0.02 0.15 -0.25 -0.04 1.64 1.48 2fnjA1 LEU 244 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2fnjA1 LEU 244 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2fnjA1 CYS 245 H -0.01 0.61 -0.14 -0.55 8.50 8.41 2fnjA1 CYS 245 HA -0.01 0.03 0.44 -0.75 4.58 4.28 2fnjA1 CYS 245 HB2 -0.01 0.12 0.15 -0.04 2.97 3.19 2fnjA1 CYS 245 HB3 -0.01 -0.02 -0.01 -0.04 2.97 2.88 2fnjA1 ARG 246 H -0.01 0.49 -0.08 -0.55 8.46 8.31 2fnjA1 ARG 246 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2fnjA1 ARG 246 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 2fnjA1 ARG 246 HB3 -0.01 0.00 0.02 -0.04 1.80 1.77 2fnjA1 ARG 246 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 2fnjA1 ARG 246 HG3 -0.01 0.22 0.07 -0.04 1.67 1.91 2fnjA1 ARG 246 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2fnjA1 ARG 246 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2fnjA1 ARG 247 H -0.02 0.38 -0.45 -0.55 8.46 7.82 2fnjA1 ARG 247 HA -0.02 0.05 0.36 -0.75 4.34 3.98 2fnjA1 ARG 247 HB2 -0.03 0.10 0.08 -0.04 1.90 2.01 2fnjA1 ARG 247 HB3 -0.03 0.09 0.10 -0.04 1.80 1.92 2fnjA1 ARG 247 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.53 2fnjA1 ARG 247 HG3 -0.04 -0.04 -0.04 -0.04 1.67 1.51 2fnjA1 ARG 247 HD2 -0.03 0.06 -0.52 -0.04 3.22 2.69 2fnjA1 ARG 247 HD3 -0.04 0.02 -0.13 -0.04 3.22 3.02 2fnjA1 THR 248 H -0.02 0.44 -0.08 -0.55 8.28 8.07 2fnjA1 THR 248 HA -0.02 0.01 0.36 -0.75 4.39 3.99 2fnjA1 THR 248 HB -0.01 0.09 0.14 -0.04 4.32 4.50 2fnjA1 THR 248 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2fnjA1 ILE 249 H -0.01 0.44 -0.30 -0.55 8.25 7.83 2fnjA1 ILE 249 HA -0.01 0.04 0.44 -0.75 4.18 3.90 2fnjA1 ILE 249 HB -0.01 0.09 0.13 -0.04 1.89 2.07 2fnjA1 ILE 249 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 2fnjA1 ILE 249 HG13 -0.01 0.13 0.02 -0.04 1.21 1.31 2fnjA1 ILE 249 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2fnjA1 ILE 249 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 2fnjA1 ARG 250 H -0.01 0.55 -0.11 -0.55 8.46 8.34 2fnjA1 ARG 250 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 2fnjA1 ARG 250 HB2 -0.01 0.12 0.10 -0.04 1.90 2.07 2fnjA1 ARG 250 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 2fnjA1 ARG 250 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.60 2fnjA1 ARG 250 HG3 -0.01 0.19 0.06 -0.04 1.67 1.87 2fnjA1 ARG 250 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2fnjA1 ARG 250 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2fnjA1 GLN 251 H -0.01 0.26 -1.12 -0.55 8.47 7.06 2fnjA1 GLN 251 HA -0.00 0.10 0.50 -0.75 4.36 4.21 2fnjA1 GLN 251 HB2 -0.01 0.25 0.10 -0.04 2.15 2.45 2fnjA1 GLN 251 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 2fnjA1 GLN 251 HG2 -0.01 -0.05 -0.10 -0.04 2.40 2.20 2fnjA1 GLN 251 HG3 -0.02 0.33 -0.06 -0.04 2.39 2.60 2fnjA1 GLN 251 HE21 -0.02 -0.11 -0.01 -0.04 6.97 6.79 2fnjA1 GLN 251 HE22 -0.01 0.13 0.09 -0.04 7.69 7.86