============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 2.225 5.343 117.924 -99.200 -91.000 TYR 8 0.840 -0.479 7.322 108.226 -99.200 -91.000 TYR 9 0.840 5.108 11.613 112.840 -99.200 -91.000 TRP 24 1.040 27.970 0.302 112.285 -99.200 -91.000 TRP6 24 1.020 29.681 1.935 112.218 -99.200 -91.000 PHE 43 1.000 61.313 -8.661 119.931 -99.200 -91.000 PHE 59 1.000 56.071 -1.285 115.170 -99.200 -91.000 PHE 65 1.000 63.271 8.591 109.883 -99.200 -91.000 TRP 114 1.040 71.902 3.588 121.325 -99.200 -91.000 TRP6 114 1.020 72.112 2.701 119.146 -99.200 -91.000 TRP 118 1.040 55.952 6.147 115.548 -99.200 -91.000 TRP6 118 1.020 55.557 4.211 114.272 -99.200 -91.000 HIS 123 0.900 51.777 19.833 106.694 -99.200 -91.000 PHE 136 1.000 65.783 25.156 112.913 -99.200 -91.000 TRP 139 1.040 65.719 12.982 110.431 -99.200 -91.000 TRP6 139 1.020 66.540 12.982 112.627 -99.200 -91.000 PHE 140 1.000 63.404 20.399 103.793 -99.200 -91.000 HIS 144 0.900 53.017 19.572 102.633 -99.200 -91.000 HIS 147 0.900 63.808 23.480 107.658 -99.200 -91.000 TYR 148 0.840 60.076 17.334 112.029 -99.200 -91.000 PHE 170 1.000 69.337 0.070 122.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fynL1 GLY 9 HA2 -0.03 -0.02 0.15 -0.51 4.01 3.60 2fynL1 GLY 9 HA3 -0.04 -0.07 0.23 -0.51 4.01 3.63 2fynL1 THR 10 H -0.05 0.20 0.18 -0.55 8.28 8.06 2fynL1 THR 10 HA -0.03 0.27 0.77 -0.75 4.39 4.65 2fynL1 THR 10 HB -0.07 -0.45 0.15 -0.04 4.32 3.92 2fynL1 THR 10 HG23 -0.04 0.08 -0.01 -0.04 1.22 1.20 2fynL1 ARG 11 H -0.01 0.28 0.19 -0.55 8.46 8.36 2fynL1 ARG 11 HA 0.03 0.21 0.79 -0.75 4.34 4.62 2fynL1 ARG 11 HB2 -0.02 0.06 0.16 -0.04 1.90 2.06 2fynL1 ARG 11 HB3 -0.02 0.07 0.09 -0.04 1.80 1.90 2fynL1 ARG 11 HG2 0.09 -0.04 -0.12 -0.04 1.67 1.56 2fynL1 ARG 11 HG3 0.02 0.07 0.02 -0.04 1.67 1.74 2fynL1 ARG 11 HD2 0.01 -0.12 -0.08 -0.04 3.22 2.99 2fynL1 ARG 11 HD3 0.03 0.05 -0.05 -0.04 3.22 3.20 2fynL1 ARG 12 H -0.04 0.06 -0.05 -0.55 8.46 7.88 2fynL1 ARG 12 HA 0.02 0.15 0.62 -0.75 4.34 4.38 2fynL1 ARG 12 HB2 -0.04 0.05 0.10 -0.04 1.90 1.96 2fynL1 ARG 12 HB3 -0.14 0.01 0.07 -0.04 1.80 1.70 2fynL1 ARG 12 HG2 -0.16 0.07 -0.01 -0.04 1.67 1.52 2fynL1 ARG 12 HG3 -0.63 0.01 -0.12 -0.04 1.67 0.88 2fynL1 ARG 12 HD2 0.12 0.06 0.02 -0.04 3.22 3.38 2fynL1 ARG 12 HD3 0.34 -0.03 0.06 -0.04 3.22 3.55 2fynL1 ASP 13 H -0.12 0.09 -0.22 -0.55 8.40 7.60 2fynL1 ASP 13 HA -0.33 0.14 0.43 -0.75 4.63 4.13 2fynL1 ASP 13 HB2 -0.18 -0.02 0.06 -0.04 2.71 2.53 2fynL1 ASP 13 HB3 -0.15 0.10 -0.00 -0.04 2.70 2.60 2fynL1 PHE 14 H 0.08 -0.02 -0.67 -0.55 8.34 7.17 2fynL1 PHE 14 HA -0.12 0.16 0.48 -0.75 4.62 4.38 2fynL1 PHE 14 HB2 -0.05 0.06 0.07 -0.04 3.15 3.18 2fynL1 PHE 14 HB3 -0.04 0.09 0.10 -0.04 3.06 3.17 2fynL1 PHE 14 HD2 0.02 0.07 0.01 -0.04 7.28 7.34 2fynL1 PHE 14 HE2 0.03 0.03 -0.01 -0.04 7.38 7.38 2fynL1 PHE 14 HZ 0.03 0.03 -0.00 -0.04 7.32 7.34 2fynL1 LEU 15 H 0.11 0.29 -0.13 -0.55 8.37 8.09 2fynL1 LEU 15 HA -0.34 0.04 0.45 -0.75 4.35 3.74 2fynL1 LEU 15 HB2 0.15 0.10 0.22 -0.04 1.64 2.06 2fynL1 LEU 15 HB3 0.26 0.09 0.16 -0.04 1.64 2.11 2fynL1 LEU 15 HG 0.05 -0.04 -0.08 -0.04 1.64 1.54 2fynL1 LEU 15 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 2fynL1 LEU 15 HD23 0.13 0.01 0.02 -0.04 0.89 1.01 2fynL1 TYR 16 H 0.30 0.45 -0.27 -0.55 8.29 8.22 2fynL1 TYR 16 HA 0.01 0.02 0.39 -0.75 4.56 4.22 2fynL1 TYR 16 HB2 0.04 0.09 0.04 -0.04 3.06 3.18 2fynL1 TYR 16 HB3 0.11 -0.00 0.17 -0.04 2.98 3.22 2fynL1 TYR 16 HD2 0.01 -0.10 0.03 -0.04 7.15 7.06 2fynL1 TYR 16 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2fynL1 TYR 17 H 0.02 0.19 -1.18 -0.55 8.29 6.77 2fynL1 TYR 17 HA -0.04 0.14 0.87 -0.75 4.56 4.77 2fynL1 TYR 17 HB2 -0.11 0.18 0.14 -0.04 3.06 3.23 2fynL1 TYR 17 HB3 -0.06 -0.04 -0.02 -0.04 2.98 2.81 2fynL1 TYR 17 HD2 0.03 0.02 -0.49 -0.04 7.15 6.68 2fynL1 TYR 17 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2fynL1 ALA 18 H -0.37 0.55 0.30 -0.55 8.40 8.32 2fynL1 ALA 18 HA -0.14 0.06 0.46 -0.75 4.34 3.97 2fynL1 ALA 18 HB3 -0.57 0.01 0.13 -0.04 1.41 0.94 2fynL1 THR 19 H -0.08 0.42 -0.23 -0.55 8.28 7.85 2fynL1 THR 19 HA -0.05 0.11 0.57 -0.75 4.39 4.26 2fynL1 THR 19 HB -0.05 0.09 0.15 -0.04 4.32 4.47 2fynL1 THR 19 HG23 -0.08 0.00 -0.14 -0.04 1.22 0.96 2fynL1 ALA 20 H -0.03 0.21 -0.18 -0.55 8.40 7.85 2fynL1 ALA 20 HA -0.05 0.01 0.32 -0.75 4.34 3.86 2fynL1 ALA 20 HB3 -0.08 0.04 0.11 -0.04 1.41 1.44 2fynL1 GLY 21 H -0.05 0.33 -0.90 -0.55 8.43 7.26 2fynL1 GLY 21 HA2 -0.06 0.03 0.46 -0.51 4.01 3.93 2fynL1 GLY 21 HA3 -0.04 0.11 0.26 -0.51 4.01 3.82 2fynL1 ALA 22 H -0.03 0.49 0.02 -0.55 8.40 8.32 2fynL1 ALA 22 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2fynL1 ALA 22 HB3 -0.02 0.02 0.17 -0.04 1.41 1.55 2fynL1 GLY 23 H -0.03 0.51 -0.48 -0.55 8.43 7.89 2fynL1 GLY 23 HA2 -0.02 0.01 0.45 -0.51 4.01 3.94 2fynL1 GLY 23 HA3 -0.03 0.06 0.25 -0.51 4.01 3.78 2fynL1 ALA 24 H -0.03 0.54 0.01 -0.55 8.40 8.37 2fynL1 ALA 24 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 2fynL1 ALA 24 HB3 -0.03 0.04 0.15 -0.04 1.41 1.52 2fynL1 VAL 25 H -0.01 0.32 -0.62 -0.55 8.24 7.37 2fynL1 VAL 25 HA -0.01 0.05 0.48 -0.75 4.13 3.90 2fynL1 VAL 25 HB -0.00 0.14 0.11 -0.04 2.12 2.32 2fynL1 VAL 25 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 2fynL1 VAL 25 HG23 -0.01 0.08 -0.01 -0.04 0.95 0.97 2fynL1 ALA 26 H -0.00 0.50 0.03 -0.55 8.40 8.38 2fynL1 ALA 26 HA 0.01 0.02 0.50 -0.75 4.34 4.12 2fynL1 ALA 26 HB3 0.00 0.03 0.17 -0.04 1.41 1.56 2fynL1 THR 27 H 0.00 0.56 0.04 -0.55 8.28 8.33 2fynL1 THR 27 HA 0.01 -0.00 0.33 -0.75 4.39 3.97 2fynL1 THR 27 HB 0.00 0.09 0.04 -0.04 4.32 4.41 2fynL1 THR 27 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2fynL1 GLY 28 H 0.02 0.33 -0.67 -0.55 8.43 7.55 2fynL1 GLY 28 HA2 0.05 0.01 0.57 -0.51 4.01 4.13 2fynL1 GLY 28 HA3 0.03 0.10 0.33 -0.51 4.01 3.97 2fynL1 ALA 29 H 0.04 0.55 0.11 -0.55 8.40 8.55 2fynL1 ALA 29 HA 0.13 -0.03 0.42 -0.75 4.34 4.10 2fynL1 ALA 29 HB3 0.05 0.00 0.17 -0.04 1.41 1.58 2fynL1 ALA 30 H 0.05 0.30 -0.69 -0.55 8.40 7.51 2fynL1 ALA 30 HA 0.03 0.05 0.58 -0.75 4.34 4.25 2fynL1 ALA 30 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2fynL1 VAL 31 H 0.05 0.54 0.12 -0.55 8.24 8.41 2fynL1 VAL 31 HA 0.02 -0.01 0.43 -0.75 4.13 3.81 2fynL1 VAL 31 HB 0.08 0.08 0.27 -0.04 2.12 2.51 2fynL1 VAL 31 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.90 2fynL1 VAL 31 HG23 0.03 0.03 0.12 -0.04 0.95 1.08 2fynL1 TRP 32 H 0.25 0.65 -0.13 -0.55 7.97 8.19 2fynL1 TRP 32 HA -0.01 -0.02 0.33 -0.75 4.62 4.17 2fynL1 TRP 32 HB2 -0.01 -0.00 0.08 -0.04 3.23 3.26 2fynL1 TRP 32 HB3 -0.01 0.13 0.10 -0.04 3.23 3.41 2fynL1 TRP 32 HD1 -0.01 0.04 -0.02 -0.04 7.22 7.20 2fynL1 TRP 32 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 2fynL1 TRP 32 HE3 -0.01 0.02 0.06 -0.04 7.59 7.62 2fynL1 TRP 32 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 2fynL1 TRP 32 HZ3 -0.01 0.02 -0.02 -0.04 7.13 7.08 2fynL1 TRP 32 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.15 2fynL1 PRO 33 HA -0.63 -0.03 0.46 -0.51 4.44 3.73 2fynL1 PRO 33 HB2 -0.13 0.00 0.03 -0.04 2.28 2.14 2fynL1 PRO 33 HB3 -0.13 -0.01 0.12 -0.04 2.02 1.96 2fynL1 PRO 33 HG2 -0.05 0.20 0.08 -0.04 2.03 2.23 2fynL1 PRO 33 HG3 0.00 0.06 0.15 -0.04 2.03 2.20 2fynL1 PRO 33 HD2 0.10 0.05 -0.49 -0.04 3.68 3.30 2fynL1 PRO 33 HD3 0.17 0.08 0.11 -0.04 3.65 3.96 2fynL1 LEU 34 H -0.13 0.41 -0.47 -0.55 8.37 7.63 2fynL1 LEU 34 HA -0.12 0.02 0.47 -0.75 4.35 3.97 2fynL1 LEU 34 HB2 -0.05 0.22 0.13 -0.04 1.64 1.90 2fynL1 LEU 34 HB3 -0.06 -0.06 0.05 -0.04 1.64 1.52 2fynL1 LEU 34 HG -0.05 0.12 0.00 -0.04 1.64 1.68 2fynL1 LEU 34 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2fynL1 LEU 34 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 2fynL1 ILE 35 H -0.31 0.54 -0.18 -0.55 8.25 7.75 2fynL1 ILE 35 HA -0.14 0.10 0.78 -0.75 4.18 4.18 2fynL1 ILE 35 HB -0.31 0.13 0.25 -0.04 1.89 1.91 2fynL1 ILE 35 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 2fynL1 ILE 35 HG13 -0.02 0.23 0.02 -0.04 1.21 1.40 2fynL1 ILE 35 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 2fynL1 ILE 35 HD13 0.19 -0.04 -0.04 -0.04 0.88 0.95 2fynL1 ASN 36 H -1.06 0.70 0.26 -0.55 8.53 7.89 2fynL1 ASN 36 HA -0.54 0.03 0.38 -0.75 4.76 3.87 2fynL1 ASN 36 HB2 -2.49 -0.00 0.06 -0.04 2.88 0.40 2fynL1 ASN 36 HB3 -0.92 0.00 0.05 -0.04 2.79 1.88 2fynL1 ASN 36 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 2fynL1 ASN 36 HD22 -0.22 -0.00 -0.08 -0.04 7.74 7.39 2fynL1 GLN 37 H -0.30 0.37 -0.46 -0.55 8.47 7.53 2fynL1 GLN 37 HA -0.15 0.01 0.37 -0.75 4.36 3.84 2fynL1 GLN 37 HB2 -0.11 -0.09 0.10 -0.04 2.15 2.01 2fynL1 GLN 37 HB3 -0.16 0.21 0.11 -0.04 2.02 2.15 2fynL1 GLN 37 HG2 -0.08 0.00 -0.39 -0.04 2.40 1.89 2fynL1 GLN 37 HG3 -0.08 -0.09 -0.04 -0.04 2.39 2.14 2fynL1 GLN 37 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.83 2fynL1 GLN 37 HE22 -0.06 -0.07 -0.14 -0.04 7.69 7.38 2fynL1 MET 38 H -0.16 0.44 -0.43 -0.55 8.47 7.77 2fynL1 MET 38 HA -0.07 0.05 0.54 -0.75 4.52 4.28 2fynL1 MET 38 HB2 -0.09 0.21 0.11 -0.04 2.15 2.33 2fynL1 MET 38 HB3 -0.06 -0.07 0.04 -0.04 2.03 1.89 2fynL1 MET 38 HG2 -0.05 -0.05 0.04 -0.04 2.63 2.52 2fynL1 MET 38 HG3 -0.08 -0.00 -0.03 -0.04 2.56 2.42 2fynL1 MET 38 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.02 2fynL1 ASN 39 H -0.11 0.40 -0.29 -0.55 8.53 7.98 2fynL1 ASN 39 HA -0.04 0.03 0.50 -0.75 4.76 4.49 2fynL1 ASN 39 HB2 -0.06 0.16 0.12 -0.04 2.88 3.06 2fynL1 ASN 39 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.82 2fynL1 ASN 39 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.96 2fynL1 ASN 39 HD22 -0.08 0.02 0.09 -0.04 7.74 7.72 2fynL1 PRO 40 HA -0.03 -0.06 0.45 -0.51 4.44 4.28 2fynL1 PRO 40 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 2fynL1 PRO 40 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2fynL1 PRO 40 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2fynL1 PRO 40 HG3 -0.04 0.05 0.10 -0.04 2.03 2.10 2fynL1 PRO 40 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2fynL1 PRO 40 HD3 -0.03 0.13 0.22 -0.04 3.65 3.93 2fynL1 SER 41 H -0.03 0.02 0.21 -0.55 8.46 8.12 2fynL1 SER 41 HA -0.03 0.25 0.60 -0.75 4.49 4.56 2fynL1 SER 41 HB2 -0.02 -0.15 0.17 -0.04 3.95 3.91 2fynL1 SER 41 HB3 -0.03 0.20 0.16 -0.04 3.93 4.21 2fynL1 ALA 42 H -0.02 0.19 0.16 -0.55 8.40 8.19 2fynL1 ALA 42 HA -0.01 0.14 0.32 -0.75 4.34 4.04 2fynL1 ALA 42 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 2fynL1 ASP 43 H -0.01 0.03 -0.31 -0.55 8.40 7.56 2fynL1 ASP 43 HA -0.01 0.14 0.46 -0.75 4.63 4.47 2fynL1 ASP 43 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.66 2fynL1 ASP 43 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 2fynL1 VAL 44 H -0.02 0.13 -0.09 -0.55 8.24 7.71 2fynL1 VAL 44 HA -0.02 0.09 0.53 -0.75 4.13 3.98 2fynL1 VAL 44 HB -0.04 0.08 -0.03 -0.04 2.12 2.09 2fynL1 VAL 44 HG13 -0.03 -0.00 0.02 -0.04 0.97 0.91 2fynL1 VAL 44 HG23 -0.03 0.04 0.11 -0.04 0.95 1.03 2fynL1 GLN 45 H -0.02 0.48 -0.18 -0.55 8.47 8.21 2fynL1 GLN 45 HA -0.02 0.09 0.44 -0.75 4.36 4.12 2fynL1 GLN 45 HB2 -0.01 0.01 -0.06 -0.04 2.15 2.05 2fynL1 GLN 45 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 2fynL1 GLN 45 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.23 2fynL1 GLN 45 HG3 -0.02 0.20 -0.27 -0.04 2.39 2.26 2fynL1 GLN 45 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2fynL1 GLN 45 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.59 2fynL1 ALA 46 H -0.01 0.12 -0.85 -0.55 8.40 7.11 2fynL1 ALA 46 HA 0.01 0.11 0.57 -0.75 4.34 4.27 2fynL1 ALA 46 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2fynL1 LEU 47 H -0.01 0.34 -0.39 -0.55 8.37 7.75 2fynL1 LEU 47 HA 0.01 -0.07 0.43 -0.75 4.35 3.96 2fynL1 LEU 47 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 2fynL1 LEU 47 HB3 -0.05 -0.11 0.01 -0.04 1.64 1.45 2fynL1 LEU 47 HG -0.02 0.08 0.15 -0.04 1.64 1.80 2fynL1 LEU 47 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 2fynL1 LEU 47 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.82 2fynL1 ALA 48 H 0.06 -0.00 0.15 -0.55 8.40 8.06 2fynL1 ALA 48 HA 0.06 0.32 1.16 -0.75 4.34 5.12 2fynL1 ALA 48 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2fynL1 SER 49 H 0.13 0.19 0.24 -0.55 8.46 8.47 2fynL1 SER 49 HA 0.30 0.13 0.64 -0.75 4.49 4.81 2fynL1 SER 49 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.03 2fynL1 SER 49 HB3 0.05 -0.05 -0.11 -0.04 3.93 3.78 2fynL1 ILE 50 H -0.34 0.58 0.24 -0.55 8.25 8.18 2fynL1 ILE 50 HA 0.11 0.15 0.80 -0.75 4.18 4.49 2fynL1 ILE 50 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 2fynL1 ILE 50 HG12 -0.61 -0.01 -0.09 -0.04 1.49 0.74 2fynL1 ILE 50 HG13 -0.30 -0.06 -0.42 -0.04 1.21 0.39 2fynL1 ILE 50 HG23 0.25 0.02 -0.24 -0.04 0.93 0.92 2fynL1 ILE 50 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 2fynL1 PHE 51 H 0.21 0.21 0.18 -0.55 8.34 8.38 2fynL1 PHE 51 HA -0.15 0.22 1.12 -0.75 4.62 5.06 2fynL1 PHE 51 HB2 -0.07 -0.03 0.10 -0.04 3.15 3.11 2fynL1 PHE 51 HB3 -0.10 0.01 -0.05 -0.04 3.06 2.88 2fynL1 PHE 51 HD2 -0.07 -0.05 -0.13 -0.04 7.28 6.99 2fynL1 PHE 51 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.19 2fynL1 PHE 51 HZ -0.03 0.02 -0.09 -0.04 7.32 7.18 2fynL1 VAL 52 H -0.17 0.72 0.35 -0.55 8.24 8.60 2fynL1 VAL 52 HA -0.05 0.18 1.03 -0.75 4.13 4.54 2fynL1 VAL 52 HB -0.20 -0.05 0.03 -0.04 2.12 1.86 2fynL1 VAL 52 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.71 2fynL1 VAL 52 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.57 2fynL1 ASP 53 H -0.04 0.20 0.18 -0.55 8.40 8.20 2fynL1 ASP 53 HA -0.07 0.21 0.88 -0.75 4.63 4.90 2fynL1 ASP 53 HB2 -0.02 0.04 0.08 -0.04 2.71 2.78 2fynL1 ASP 53 HB3 -0.01 0.00 0.22 -0.04 2.70 2.87 2fynL1 VAL 54 H -0.12 0.78 0.30 -0.55 8.24 8.64 2fynL1 VAL 54 HA 0.03 0.17 0.90 -0.75 4.13 4.46 2fynL1 VAL 54 HB 0.03 0.03 0.12 -0.04 2.12 2.26 2fynL1 VAL 54 HG13 -0.27 0.01 -0.21 -0.04 0.97 0.45 2fynL1 VAL 54 HG23 -0.40 0.06 -0.16 -0.04 0.95 0.40 2fynL1 SER 55 H 0.01 0.10 -0.24 -0.55 8.46 7.79 2fynL1 SER 55 HA 0.07 0.12 0.40 -0.75 4.49 4.32 2fynL1 SER 55 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2fynL1 SER 55 HB3 0.03 0.04 -0.01 -0.04 3.93 3.96 2fynL1 SER 56 H 0.05 0.05 -0.08 -0.55 8.46 7.94 2fynL1 SER 56 HA 0.06 0.14 0.49 -0.75 4.49 4.43 2fynL1 SER 56 HB2 0.04 0.01 0.04 -0.04 3.95 4.00 2fynL1 SER 56 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 2fynL1 VAL 57 H 0.14 0.03 -0.47 -0.55 8.24 7.38 2fynL1 VAL 57 HA 0.10 -0.06 0.28 -0.75 4.13 3.70 2fynL1 VAL 57 HB 0.52 0.06 0.08 -0.04 2.12 2.74 2fynL1 VAL 57 HG13 0.19 0.01 -0.11 -0.04 0.97 1.01 2fynL1 VAL 57 HG23 0.21 -0.05 -0.04 -0.04 0.95 1.03 2fynL1 GLU 58 H 0.04 0.04 0.30 -0.55 8.60 8.43 2fynL1 GLU 58 HA 0.02 0.11 0.54 -0.75 4.29 4.20 2fynL1 GLU 58 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 2fynL1 GLU 58 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.86 2fynL1 GLU 58 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 2fynL1 GLU 58 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 2fynL1 PRO 59 HA -0.17 0.19 0.60 -0.51 4.44 4.55 2fynL1 PRO 59 HB2 -0.10 -0.05 -0.05 -0.04 2.28 2.04 2fynL1 PRO 59 HB3 -0.14 0.06 0.05 -0.04 2.02 1.94 2fynL1 PRO 59 HG2 -0.05 -0.02 0.16 -0.04 2.03 2.08 2fynL1 PRO 59 HG3 -0.05 0.01 0.10 -0.04 2.03 2.05 2fynL1 PRO 59 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 2fynL1 PRO 59 HD3 -0.04 0.17 0.18 -0.04 3.65 3.91 2fynL1 GLY 60 H -0.11 1.02 0.41 -0.55 8.43 9.21 2fynL1 GLY 60 HA2 -0.07 -0.13 0.37 -0.51 4.01 3.66 2fynL1 GLY 60 HA3 -0.06 0.15 0.82 -0.51 4.01 4.41 2fynL1 VAL 61 H -0.05 0.44 0.05 -0.55 8.24 8.13 2fynL1 VAL 61 HA -0.03 0.14 0.94 -0.75 4.13 4.43 2fynL1 VAL 61 HB 0.00 0.18 0.13 -0.04 2.12 2.39 2fynL1 VAL 61 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.74 2fynL1 VAL 61 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2fynL1 GLN 62 H -0.01 0.19 0.21 -0.55 8.47 8.32 2fynL1 GLN 62 HA 0.07 0.30 1.04 -0.75 4.36 5.01 2fynL1 GLN 62 HB2 0.03 -0.05 -0.05 -0.04 2.15 2.04 2fynL1 GLN 62 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2fynL1 GLN 62 HG2 -0.06 0.02 -0.37 -0.04 2.40 1.95 2fynL1 GLN 62 HG3 0.12 -0.01 -0.20 -0.04 2.39 2.25 2fynL1 GLN 62 HE21 -1.66 0.07 -0.12 -0.04 6.97 5.22 2fynL1 GLN 62 HE22 -1.24 0.01 -0.16 -0.04 7.69 6.26 2fynL1 LEU 63 H 0.10 0.62 0.27 -0.55 8.37 8.82 2fynL1 LEU 63 HA 0.05 0.13 0.90 -0.75 4.35 4.67 2fynL1 LEU 63 HB2 0.11 0.04 0.04 -0.04 1.64 1.79 2fynL1 LEU 63 HB3 0.09 -0.04 0.20 -0.04 1.64 1.85 2fynL1 LEU 63 HG 0.04 0.04 -0.09 -0.04 1.64 1.60 2fynL1 LEU 63 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2fynL1 LEU 63 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2fynL1 THR 64 H 0.05 0.19 0.14 -0.55 8.28 8.10 2fynL1 THR 64 HA 0.19 0.31 1.05 -0.75 4.39 5.18 2fynL1 THR 64 HB 0.08 -0.02 0.08 -0.04 4.32 4.43 2fynL1 THR 64 HG23 0.29 0.01 -0.15 -0.04 1.22 1.32 2fynL1 VAL 65 H 0.12 0.58 0.33 -0.55 8.24 8.72 2fynL1 VAL 65 HA 0.06 0.12 0.87 -0.75 4.13 4.42 2fynL1 VAL 65 HB -0.00 0.10 0.01 -0.04 2.12 2.18 2fynL1 VAL 65 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 2fynL1 VAL 65 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 2fynL1 LYS 66 H 0.08 0.13 0.15 -0.55 8.42 8.23 2fynL1 LYS 66 HA 0.13 0.31 0.80 -0.75 4.32 4.81 2fynL1 LYS 66 HB2 0.08 -0.00 -0.01 -0.04 1.87 1.89 2fynL1 LYS 66 HB3 0.08 -0.03 0.03 -0.04 1.79 1.82 2fynL1 LYS 66 HG2 0.10 -0.09 -0.16 -0.04 1.46 1.27 2fynL1 LYS 66 HG3 0.08 0.09 -0.24 -0.04 1.46 1.34 2fynL1 LYS 66 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 2fynL1 LYS 66 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.57 2fynL1 LYS 66 HE2 0.04 0.06 -0.08 -0.04 2.99 2.97 2fynL1 LYS 66 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 2fynL1 PHE 67 H 0.24 0.71 0.12 -0.55 8.34 8.86 2fynL1 PHE 67 HA 0.04 0.03 0.51 -0.75 4.62 4.45 2fynL1 PHE 67 HB2 -0.07 0.05 -0.28 -0.04 3.15 2.81 2fynL1 PHE 67 HB3 -0.07 0.05 -0.14 -0.04 3.06 2.86 2fynL1 PHE 67 HD2 -0.25 -0.00 -0.13 -0.04 7.28 6.85 2fynL1 PHE 67 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 2fynL1 PHE 67 HZ 0.00 0.14 -0.05 -0.04 7.32 7.36 2fynL1 LEU 68 H -0.20 0.16 0.04 -0.55 8.37 7.82 2fynL1 LEU 68 HA -0.19 0.05 0.30 -0.75 4.35 3.76 2fynL1 LEU 68 HB2 -0.13 0.17 0.05 -0.04 1.64 1.70 2fynL1 LEU 68 HB3 -0.21 0.04 0.19 -0.04 1.64 1.62 2fynL1 LEU 68 HG -1.81 -0.07 -0.34 -0.04 1.64 -0.62 2fynL1 LEU 68 HD13 -0.17 0.03 -0.04 -0.04 0.93 0.70 2fynL1 LEU 68 HD23 -0.40 0.02 -0.07 -0.04 0.89 0.40 2fynL1 GLY 69 H 0.01 -0.02 -0.41 -0.55 8.43 7.46 2fynL1 GLY 69 HA2 0.01 -0.05 0.23 -0.51 4.01 3.69 2fynL1 GLY 69 HA3 -0.03 0.13 0.40 -0.51 4.01 4.00 2fynL1 LYS 70 H 0.10 0.36 -0.44 -0.55 8.42 7.88 2fynL1 LYS 70 HA 0.03 0.16 0.71 -0.75 4.32 4.47 2fynL1 LYS 70 HB2 0.08 0.02 -0.03 -0.04 1.87 1.91 2fynL1 LYS 70 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 2fynL1 LYS 70 HG2 -0.13 0.02 -0.09 -0.04 1.46 1.22 2fynL1 LYS 70 HG3 -0.15 0.05 -0.19 -0.04 1.46 1.13 2fynL1 LYS 70 HD2 -0.51 0.00 -0.03 -0.04 1.69 1.11 2fynL1 LYS 70 HD3 -0.32 -0.02 -0.03 -0.04 1.68 1.27 2fynL1 LYS 70 HE2 -0.43 0.04 0.00 -0.04 2.99 2.56 2fynL1 LYS 70 HE3 -0.98 0.01 -0.03 -0.04 2.99 1.95 2fynL1 PRO 71 HA 0.15 0.27 0.79 -0.51 4.44 5.13 2fynL1 PRO 71 HB2 0.23 -0.03 -0.02 -0.04 2.28 2.41 2fynL1 PRO 71 HB3 0.14 -0.01 -0.01 -0.04 2.02 2.11 2fynL1 PRO 71 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 2fynL1 PRO 71 HG3 0.08 0.03 0.07 -0.04 2.03 2.17 2fynL1 PRO 71 HD2 0.02 0.15 0.12 -0.04 3.68 3.93 2fynL1 PRO 71 HD3 0.05 0.13 0.10 -0.04 3.65 3.90 2fynL1 ILE 72 H 0.11 0.67 0.37 -0.55 8.25 8.85 2fynL1 ILE 72 HA -0.15 0.05 1.07 -0.75 4.18 4.40 2fynL1 ILE 72 HB -0.12 -0.00 -0.06 -0.04 1.89 1.66 2fynL1 ILE 72 HG12 -0.82 0.02 -0.10 -0.04 1.49 0.55 2fynL1 ILE 72 HG13 -0.42 0.09 -0.34 -0.04 1.21 0.50 2fynL1 ILE 72 HG23 -0.25 -0.00 -0.26 -0.04 0.93 0.37 2fynL1 ILE 72 HD13 -1.20 -0.02 -0.17 -0.04 0.88 -0.55 2fynL1 PHE 73 H -0.14 0.57 0.30 -0.55 8.34 8.52 2fynL1 PHE 73 HA 0.02 0.16 0.76 -0.75 4.62 4.80 2fynL1 PHE 73 HB2 -0.17 0.07 0.02 -0.04 3.15 3.03 2fynL1 PHE 73 HB3 0.05 -0.07 -0.09 -0.04 3.06 2.91 2fynL1 PHE 73 HD2 -0.41 -0.02 -0.28 -0.04 7.28 6.53 2fynL1 PHE 73 HE2 -0.23 0.00 -0.12 -0.04 7.38 6.99 2fynL1 PHE 73 HZ 0.02 0.13 -0.09 -0.04 7.32 7.33 2fynL1 ILE 74 H 0.17 0.28 0.21 -0.55 8.25 8.36 2fynL1 ILE 74 HA 0.17 0.30 0.93 -0.75 4.18 4.83 2fynL1 ILE 74 HB 0.12 -0.03 0.21 -0.04 1.89 2.15 2fynL1 ILE 74 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 2fynL1 ILE 74 HG13 0.01 0.05 -0.47 -0.04 1.21 0.76 2fynL1 ILE 74 HG23 0.29 -0.02 -0.18 -0.04 0.93 0.98 2fynL1 ILE 74 HD13 -0.09 -0.03 -0.14 -0.04 0.88 0.57 2fynL1 ARG 75 H 0.22 0.65 0.24 -0.55 8.46 9.02 2fynL1 ARG 75 HA 0.11 0.34 1.13 -0.75 4.34 5.16 2fynL1 ARG 75 HB2 0.35 -0.05 -0.05 -0.04 1.90 2.10 2fynL1 ARG 75 HB3 0.23 -0.01 0.02 -0.04 1.80 2.00 2fynL1 ARG 75 HG2 0.01 0.04 -0.33 -0.04 1.67 1.35 2fynL1 ARG 75 HG3 0.07 -0.03 -0.26 -0.04 1.67 1.40 2fynL1 ARG 75 HD2 0.08 -0.02 -0.10 -0.04 3.22 3.14 2fynL1 ARG 75 HD3 0.12 0.03 -0.13 -0.04 3.22 3.19 2fynL1 ARG 76 H -0.08 0.54 0.24 -0.55 8.46 8.61 2fynL1 ARG 76 HA -0.78 0.28 0.97 -0.75 4.34 4.05 2fynL1 ARG 76 HB2 -0.54 0.02 -0.04 -0.04 1.90 1.30 2fynL1 ARG 76 HB3 -0.28 -0.03 0.15 -0.04 1.80 1.60 2fynL1 ARG 76 HG2 -0.58 0.02 -0.08 -0.04 1.67 0.98 2fynL1 ARG 76 HG3 -1.80 -0.04 -0.02 -0.04 1.67 -0.23 2fynL1 ARG 76 HD2 -0.20 0.20 -0.11 -0.04 3.22 3.07 2fynL1 ARG 76 HD3 -0.19 -0.12 -0.49 -0.04 3.22 2.38 2fynL1 ARG 77 H -0.23 0.57 0.16 -0.55 8.46 8.40 2fynL1 ARG 77 HA -0.09 -0.04 0.50 -0.75 4.34 3.96 2fynL1 ARG 77 HB2 -0.07 0.11 0.12 -0.04 1.90 2.01 2fynL1 ARG 77 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 2fynL1 ARG 77 HG2 0.04 -0.08 -0.07 -0.04 1.67 1.52 2fynL1 ARG 77 HG3 0.02 0.01 -0.08 -0.04 1.67 1.57 2fynL1 ARG 77 HD2 0.06 -0.06 -0.05 -0.04 3.22 3.13 2fynL1 ARG 77 HD3 0.15 0.09 -0.01 -0.04 3.22 3.42 2fynL1 THR 78 H -0.07 0.05 0.20 -0.55 8.28 7.91 2fynL1 THR 78 HA -0.07 0.22 0.57 -0.75 4.39 4.35 2fynL1 THR 78 HB -0.05 -0.09 0.20 -0.04 4.32 4.34 2fynL1 THR 78 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.16 2fynL1 GLU 79 H -0.04 0.19 0.17 -0.55 8.60 8.37 2fynL1 GLU 79 HA -0.03 0.19 0.47 -0.75 4.29 4.17 2fynL1 GLU 79 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.14 2fynL1 GLU 79 HB3 -0.02 0.05 0.00 -0.04 1.99 1.99 2fynL1 GLU 79 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 2fynL1 GLU 79 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 2fynL1 ALA 80 H -0.03 0.09 -0.02 -0.55 8.40 7.89 2fynL1 ALA 80 HA -0.01 0.10 0.36 -0.75 4.34 4.03 2fynL1 ALA 80 HB3 -0.03 0.02 0.06 -0.04 1.41 1.43 2fynL1 ASP 81 H -0.03 -0.03 -0.38 -0.55 8.40 7.41 2fynL1 ASP 81 HA -0.01 0.09 0.38 -0.75 4.63 4.34 2fynL1 ASP 81 HB2 -0.04 -0.09 0.16 -0.04 2.71 2.70 2fynL1 ASP 81 HB3 -0.00 0.15 0.01 -0.04 2.70 2.82 2fynL1 ILE 82 H -0.01 0.44 -0.20 -0.55 8.25 7.93 2fynL1 ILE 82 HA 0.02 0.04 0.34 -0.75 4.18 3.83 2fynL1 ILE 82 HB -0.01 0.02 0.02 -0.04 1.89 1.88 2fynL1 ILE 82 HG12 -0.01 0.08 -0.02 -0.04 1.49 1.50 2fynL1 ILE 82 HG13 -0.03 0.29 0.06 -0.04 1.21 1.49 2fynL1 ILE 82 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2fynL1 ILE 82 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 2fynL1 GLU 83 H 0.00 0.45 -0.41 -0.55 8.60 8.09 2fynL1 GLU 83 HA 0.01 0.01 0.37 -0.75 4.29 3.93 2fynL1 GLU 83 HB2 -0.00 0.06 0.11 -0.04 2.09 2.21 2fynL1 GLU 83 HB3 0.00 0.04 0.20 -0.04 1.99 2.19 2fynL1 GLU 83 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2fynL1 GLU 83 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.18 2fynL1 LEU 84 H 0.02 0.46 0.03 -0.55 8.37 8.32 2fynL1 LEU 84 HA 0.03 0.03 0.38 -0.75 4.35 4.03 2fynL1 LEU 84 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 2fynL1 LEU 84 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 2fynL1 LEU 84 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 2fynL1 LEU 84 HD13 0.00 0.03 0.04 -0.04 0.93 0.97 2fynL1 LEU 84 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 2fynL1 GLY 85 H 0.04 0.39 -0.39 -0.55 8.43 7.93 2fynL1 GLY 85 HA2 0.08 -0.05 0.30 -0.51 4.01 3.83 2fynL1 GLY 85 HA3 0.06 0.07 0.25 -0.51 4.01 3.88 2fynL1 ARG 86 H 0.03 0.51 -0.24 -0.55 8.46 8.22 2fynL1 ARG 86 HA 0.03 -0.03 0.53 -0.75 4.34 4.12 2fynL1 ARG 86 HB2 0.02 0.12 0.10 -0.04 1.90 2.10 2fynL1 ARG 86 HB3 0.02 -0.09 0.12 -0.04 1.80 1.81 2fynL1 ARG 86 HG2 0.03 -0.17 -0.04 -0.04 1.67 1.45 2fynL1 ARG 86 HG3 0.02 0.53 0.16 -0.04 1.67 2.34 2fynL1 ARG 86 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 2fynL1 ARG 86 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2fynL1 SER 87 H 0.03 0.28 -0.39 -0.55 8.46 7.84 2fynL1 SER 87 HA 0.02 0.07 0.54 -0.75 4.49 4.37 2fynL1 SER 87 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 2fynL1 SER 87 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 2fynL1 VAL 88 H 0.04 0.27 -0.44 -0.55 8.24 7.56 2fynL1 VAL 88 HA 0.04 0.19 1.10 -0.75 4.13 4.71 2fynL1 VAL 88 HB 0.05 0.03 -0.03 -0.04 2.12 2.13 2fynL1 VAL 88 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 2fynL1 VAL 88 HG23 0.07 0.05 -0.10 -0.04 0.95 0.93 2fynL1 GLN 89 H 0.03 0.15 0.17 -0.55 8.47 8.28 2fynL1 GLN 89 HA 0.02 0.14 0.54 -0.75 4.36 4.30 2fynL1 GLN 89 HB2 0.02 -0.14 0.07 -0.04 2.15 2.05 2fynL1 GLN 89 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2fynL1 GLN 89 HG2 0.02 0.04 0.16 -0.04 2.40 2.58 2fynL1 GLN 89 HG3 0.02 0.03 0.07 -0.04 2.39 2.46 2fynL1 GLN 89 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2fynL1 GLN 89 HE22 0.02 0.09 -0.10 -0.04 7.69 7.66 2fynL1 LEU 90 H 0.02 0.19 0.18 -0.55 8.37 8.21 2fynL1 LEU 90 HA 0.02 0.14 0.22 -0.75 4.35 3.97 2fynL1 LEU 90 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 2fynL1 LEU 90 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2fynL1 LEU 90 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2fynL1 LEU 90 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 2fynL1 LEU 90 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2fynL1 GLY 91 H 0.02 -0.13 -0.89 -0.55 8.43 6.88 2fynL1 GLY 91 HA2 0.01 0.13 0.39 -0.51 4.01 4.03 2fynL1 GLY 91 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2fynL1 GLN 92 H 0.02 0.73 -0.05 -0.55 8.47 8.63 2fynL1 GLN 92 HA 0.02 0.15 0.63 -0.75 4.36 4.41 2fynL1 GLN 92 HB2 0.04 0.01 0.06 -0.04 2.15 2.21 2fynL1 GLN 92 HB3 0.04 -0.01 0.15 -0.04 2.02 2.17 2fynL1 GLN 92 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 2fynL1 GLN 92 HG3 0.02 -0.12 0.06 -0.04 2.39 2.31 2fynL1 GLN 92 HE21 0.03 0.00 0.03 -0.04 6.97 6.98 2fynL1 GLN 92 HE22 0.03 0.02 0.01 -0.04 7.69 7.70 2fynL1 LEU 93 H 0.01 0.22 -0.56 -0.55 8.37 7.49 2fynL1 LEU 93 HA -0.01 0.09 0.68 -0.75 4.35 4.35 2fynL1 LEU 93 HB2 0.01 0.09 -0.10 -0.04 1.64 1.59 2fynL1 LEU 93 HB3 0.00 0.11 -0.00 -0.04 1.64 1.71 2fynL1 LEU 93 HG 0.02 -0.03 -0.25 -0.04 1.64 1.34 2fynL1 LEU 93 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2fynL1 LEU 93 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 2fynL1 VAL 94 H -0.05 0.27 0.16 -0.55 8.24 8.07 2fynL1 VAL 94 HA -0.03 0.08 0.51 -0.75 4.13 3.94 2fynL1 VAL 94 HB -0.07 -0.01 -0.07 -0.04 2.12 1.93 2fynL1 VAL 94 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 2fynL1 VAL 94 HG23 -0.11 0.04 -0.11 -0.04 0.95 0.73 2fynL1 ASP 95 H -0.02 0.12 0.03 -0.55 8.40 7.98 2fynL1 ASP 95 HA -0.00 0.18 0.89 -0.75 4.63 4.94 2fynL1 ASP 95 HB2 -0.00 0.25 0.07 -0.04 2.71 2.99 2fynL1 ASP 95 HB3 0.01 -0.08 0.05 -0.04 2.70 2.63 2fynL1 THR 96 H 0.01 0.11 0.16 -0.55 8.28 8.01 2fynL1 THR 96 HA 0.01 0.23 0.89 -0.75 4.39 4.77 2fynL1 THR 96 HB 0.01 0.01 0.09 -0.04 4.32 4.39 2fynL1 THR 96 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 2fynL1 ASN 97 H 0.01 -0.00 0.05 -0.55 8.53 8.05 2fynL1 ASN 97 HA 0.02 0.30 0.57 -0.75 4.76 4.89 2fynL1 ASN 97 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 2fynL1 ASN 97 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 2fynL1 ASN 97 HD21 0.01 0.11 0.17 -0.04 7.03 7.29 2fynL1 ASN 97 HD22 0.01 -0.08 0.06 -0.04 7.74 7.69 2fynL1 ALA 98 H 0.02 0.30 -0.14 -0.55 8.40 8.04 2fynL1 ALA 98 HA 0.03 0.09 0.12 -0.75 4.34 3.84 2fynL1 ALA 98 HB3 0.03 0.04 -0.11 -0.04 1.41 1.33 2fynL1 ARG 99 H 0.03 0.02 -0.32 -0.55 8.46 7.64 2fynL1 ARG 99 HA 0.03 -0.00 0.18 -0.75 4.34 3.80 2fynL1 ARG 99 HB2 0.04 0.31 -0.11 -0.04 1.90 2.11 2fynL1 ARG 99 HB3 0.05 -0.04 0.09 -0.04 1.80 1.85 2fynL1 ARG 99 HG2 0.03 0.16 -0.41 -0.04 1.67 1.41 2fynL1 ARG 99 HG3 0.04 -0.05 -0.09 -0.04 1.67 1.53 2fynL1 ARG 99 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2fynL1 ARG 99 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2fynL1 ASN 100 H 0.03 0.00 -0.38 -0.55 8.53 7.64 2fynL1 ASN 100 HA 0.04 0.19 1.00 -0.75 4.76 5.23 2fynL1 ASN 100 HB2 0.03 0.28 -0.05 -0.04 2.88 3.10 2fynL1 ASN 100 HB3 0.03 -0.14 0.07 -0.04 2.79 2.71 2fynL1 ASN 100 HD21 0.03 -0.00 -0.18 -0.04 7.03 6.84 2fynL1 ASN 100 HD22 0.03 0.42 -0.10 -0.04 7.74 8.05 2fynL1 ALA 101 H 0.04 0.58 0.13 -0.55 8.40 8.60 2fynL1 ALA 101 HA 0.04 0.10 0.39 -0.75 4.34 4.11 2fynL1 ALA 101 HB3 0.06 -0.01 0.02 -0.04 1.41 1.43 2fynL1 ASN 102 H 0.02 0.01 -0.38 -0.55 8.53 7.63 2fynL1 ASN 102 HA 0.01 0.12 0.70 -0.75 4.76 4.83 2fynL1 ASN 102 HB2 0.02 -0.01 0.02 -0.04 2.88 2.87 2fynL1 ASN 102 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 2fynL1 ASN 102 HD21 -0.02 0.01 0.04 -0.04 7.03 7.03 2fynL1 ASN 102 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 2fynL1 ILE 103 H 0.02 0.01 -0.17 -0.55 8.25 7.56 2fynL1 ILE 103 HA 0.02 0.07 0.50 -0.75 4.18 4.01 2fynL1 ILE 103 HB 0.02 0.17 0.02 -0.04 1.89 2.06 2fynL1 ILE 103 HG12 0.02 0.01 0.02 -0.04 1.49 1.50 2fynL1 ILE 103 HG13 0.02 -0.08 0.03 -0.04 1.21 1.14 2fynL1 ILE 103 HG23 0.02 -0.22 0.20 -0.04 0.93 0.88 2fynL1 ILE 103 HD13 0.03 0.01 0.09 -0.04 0.88 0.96 2fynL1 ASP 104 H 0.02 0.04 0.17 -0.55 8.40 8.07 2fynL1 ASP 104 HA 0.01 0.16 0.53 -0.75 4.63 4.58 2fynL1 ASP 104 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 2fynL1 ASP 104 HB3 0.01 -0.02 0.15 -0.04 2.70 2.79 2fynL1 ALA 105 H 0.01 0.16 0.17 -0.55 8.40 8.20 2fynL1 ALA 105 HA 0.02 0.17 0.38 -0.75 4.34 4.15 2fynL1 ALA 105 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 2fynL1 GLY 106 H 0.01 -0.05 -0.43 -0.55 8.43 7.42 2fynL1 GLY 106 HA2 0.01 0.21 0.81 -0.51 4.01 4.54 2fynL1 GLY 106 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 2fynL1 ALA 107 H 0.02 0.34 -0.20 -0.55 8.40 8.01 2fynL1 ALA 107 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 2fynL1 ALA 107 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 2fynL1 GLU 108 H 0.02 0.11 0.25 -0.55 8.60 8.43 2fynL1 GLU 108 HA 0.02 0.34 0.94 -0.75 4.29 4.84 2fynL1 GLU 108 HB2 0.02 -0.08 0.01 -0.04 2.09 2.00 2fynL1 GLU 108 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2fynL1 GLU 108 HG2 0.01 0.10 -0.04 -0.04 2.34 2.38 2fynL1 GLU 108 HG3 0.02 -0.14 0.13 -0.04 2.34 2.30 2fynL1 ALA 109 H 0.02 0.72 0.15 -0.55 8.40 8.75 2fynL1 ALA 109 HA 0.03 0.10 0.11 -0.75 4.34 3.83 2fynL1 ALA 109 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 2fynL1 THR 110 H 0.03 0.72 0.07 -0.55 8.28 8.55 2fynL1 THR 110 HA 0.03 0.17 0.60 -0.75 4.39 4.44 2fynL1 THR 110 HB 0.03 0.01 0.09 -0.04 4.32 4.41 2fynL1 THR 110 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2fynL1 ASP 111 H 0.04 0.30 0.11 -0.55 8.40 8.31 2fynL1 ASP 111 HA 0.06 0.08 0.28 -0.75 4.63 4.29 2fynL1 ASP 111 HB2 0.06 0.15 -0.21 -0.04 2.71 2.67 2fynL1 ASP 111 HB3 0.04 -0.02 -0.11 -0.04 2.70 2.57 2fynL1 GLN 112 H 0.03 0.02 -0.52 -0.55 8.47 7.45 2fynL1 GLN 112 HA 0.04 0.09 0.39 -0.75 4.36 4.12 2fynL1 GLN 112 HB2 0.03 -0.02 0.01 -0.04 2.15 2.12 2fynL1 GLN 112 HB3 0.02 0.03 0.07 -0.04 2.02 2.11 2fynL1 GLN 112 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 2fynL1 GLN 112 HG3 0.02 0.05 -0.01 -0.04 2.39 2.41 2fynL1 GLN 112 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 2fynL1 GLN 112 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2fynL1 ASN 113 H 0.04 0.85 -0.19 -0.55 8.53 8.69 2fynL1 ASN 113 HA 0.03 0.17 0.82 -0.75 4.76 5.04 2fynL1 ASN 113 HB2 0.03 0.13 0.22 -0.04 2.88 3.21 2fynL1 ASN 113 HB3 0.03 -0.07 0.21 -0.04 2.79 2.91 2fynL1 ASN 113 HD21 0.02 -0.06 0.12 -0.04 7.03 7.07 2fynL1 ASN 113 HD22 0.02 0.04 0.23 -0.04 7.74 7.99 2fynL1 ARG 114 H 0.05 0.25 -0.25 -0.55 8.46 7.96 2fynL1 ARG 114 HA 0.05 0.20 0.79 -0.75 4.34 4.62 2fynL1 ARG 114 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 2fynL1 ARG 114 HB3 0.07 0.08 0.03 -0.04 1.80 1.94 2fynL1 ARG 114 HG2 0.05 -0.02 -0.49 -0.04 1.67 1.18 2fynL1 ARG 114 HG3 0.07 -0.11 -0.23 -0.04 1.67 1.35 2fynL1 ARG 114 HD2 0.05 0.13 -0.10 -0.04 3.22 3.26 2fynL1 ARG 114 HD3 0.05 -0.09 -0.19 -0.04 3.22 2.95 2fynL1 THR 115 H 0.06 0.08 -0.01 -0.55 8.28 7.86 2fynL1 THR 115 HA 0.11 0.16 0.72 -0.75 4.39 4.63 2fynL1 THR 115 HB 0.11 -0.36 -0.01 -0.04 4.32 4.02 2fynL1 THR 115 HG23 0.07 0.04 -0.14 -0.04 1.22 1.15 2fynL1 LEU 116 H 0.20 0.49 0.31 -0.55 8.37 8.82 2fynL1 LEU 116 HA 0.08 0.20 0.66 -0.75 4.35 4.54 2fynL1 LEU 116 HB2 0.31 -0.04 0.16 -0.04 1.64 2.02 2fynL1 LEU 116 HB3 0.18 -0.09 0.00 -0.04 1.64 1.70 2fynL1 LEU 116 HG 0.13 0.07 -0.01 -0.04 1.64 1.79 2fynL1 LEU 116 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 2fynL1 LEU 116 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 2fynL1 ASP 117 H 0.15 -0.08 0.08 -0.55 8.40 8.01 2fynL1 ASP 117 HA -0.00 0.26 0.76 -0.75 4.63 4.89 2fynL1 ASP 117 HB2 0.04 -0.11 0.16 -0.04 2.71 2.76 2fynL1 ASP 117 HB3 0.02 0.13 0.07 -0.04 2.70 2.87 2fynL1 GLU 118 H 0.00 0.12 0.19 -0.55 8.60 8.37 2fynL1 GLU 118 HA 0.02 0.23 0.52 -0.75 4.29 4.31 2fynL1 GLU 118 HB2 0.01 -0.10 0.12 -0.04 2.09 2.08 2fynL1 GLU 118 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2fynL1 GLU 118 HG2 0.01 0.08 0.05 -0.04 2.34 2.43 2fynL1 GLU 118 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.37 2fynL1 ALA 119 H 0.02 0.01 0.04 -0.55 8.40 7.92 2fynL1 ALA 119 HA 0.01 0.14 0.37 -0.75 4.34 4.11 2fynL1 ALA 119 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2fynL1 GLY 120 H 0.04 -0.01 -0.82 -0.55 8.43 7.09 2fynL1 GLY 120 HA2 0.05 0.08 0.14 -0.51 4.01 3.77 2fynL1 GLY 120 HA3 0.02 0.18 0.32 -0.51 4.01 4.01 2fynL1 GLU 121 H -0.01 -0.04 -0.21 -0.55 8.60 7.79 2fynL1 GLU 121 HA -0.16 0.23 0.61 -0.75 4.29 4.21 2fynL1 GLU 121 HB2 -0.13 -0.10 -0.01 -0.04 2.09 1.81 2fynL1 GLU 121 HB3 -0.62 0.03 -0.08 -0.04 1.99 1.28 2fynL1 GLU 121 HG2 -0.20 0.21 0.04 -0.04 2.34 2.35 2fynL1 GLU 121 HG3 -0.12 -0.02 -0.07 -0.04 2.34 2.09 2fynL1 TRP 122 H 0.14 -0.09 -0.10 -0.55 7.97 7.37 2fynL1 TRP 122 HA 0.10 0.40 1.13 -0.75 4.62 5.50 2fynL1 TRP 122 HB2 0.09 -0.21 0.18 -0.04 3.23 3.25 2fynL1 TRP 122 HB3 0.24 0.08 -0.02 -0.04 3.23 3.49 2fynL1 TRP 122 HD1 -0.14 -0.14 -0.03 -0.04 7.22 6.88 2fynL1 TRP 122 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.11 2fynL1 TRP 122 HE3 0.14 0.05 -0.15 -0.04 7.59 7.59 2fynL1 TRP 122 HZ2 0.12 0.05 -0.03 -0.04 7.44 7.54 2fynL1 TRP 122 HZ3 0.07 -0.01 -0.18 -0.04 7.13 6.97 2fynL1 TRP 122 HH2 0.08 0.15 -0.01 -0.04 7.19 7.37 2fynL1 LEU 123 H 0.16 0.52 0.18 -0.55 8.37 8.68 2fynL1 LEU 123 HA 0.15 0.20 0.81 -0.75 4.35 4.76 2fynL1 LEU 123 HB2 0.15 0.02 -0.07 -0.04 1.64 1.69 2fynL1 LEU 123 HB3 0.20 -0.10 0.11 -0.04 1.64 1.81 2fynL1 LEU 123 HG 0.10 -0.06 -0.36 -0.04 1.64 1.28 2fynL1 LEU 123 HD13 0.08 0.05 -0.16 -0.04 0.93 0.85 2fynL1 LEU 123 HD23 0.34 -0.01 -0.23 -0.04 0.89 0.95 2fynL1 VAL 124 H 0.09 0.35 0.15 -0.55 8.24 8.27 2fynL1 VAL 124 HA 0.04 0.34 1.11 -0.75 4.13 4.87 2fynL1 VAL 124 HB 0.02 -0.02 0.07 -0.04 2.12 2.14 2fynL1 VAL 124 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.54 2fynL1 VAL 124 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.74 2fynL1 MET 125 H -0.08 0.47 0.22 -0.55 8.47 8.54 2fynL1 MET 125 HA -0.17 0.16 0.82 -0.75 4.52 4.57 2fynL1 MET 125 HB2 -0.14 0.09 -0.17 -0.04 2.15 1.89 2fynL1 MET 125 HB3 -0.08 0.14 -0.25 -0.04 2.03 1.80 2fynL1 MET 125 HG2 -0.09 -0.10 -0.44 -0.04 2.63 1.96 2fynL1 MET 125 HG3 -0.23 -0.12 -0.22 -0.04 2.56 1.96 2fynL1 MET 125 HE3 -1.26 -0.05 -0.23 -0.04 2.10 0.52 2fynL1 TRP 126 H 0.04 0.75 0.26 -0.55 7.97 8.47 2fynL1 TRP 126 HA -0.21 0.07 0.62 -0.75 4.62 4.34 2fynL1 TRP 126 HB2 -0.17 0.08 0.26 -0.04 3.23 3.35 2fynL1 TRP 126 HB3 -0.18 -0.00 0.05 -0.04 3.23 3.06 2fynL1 TRP 126 HD1 -0.06 0.05 -0.19 -0.04 7.22 6.98 2fynL1 TRP 126 HE1 0.01 -0.05 -0.10 -0.04 10.20 10.02 2fynL1 TRP 126 HE3 -0.08 0.21 -0.08 -0.04 7.59 7.61 2fynL1 TRP 126 HZ2 0.11 -0.03 -0.06 -0.04 7.44 7.41 2fynL1 TRP 126 HZ3 0.03 0.13 -0.15 -0.04 7.13 7.09 2fynL1 TRP 126 HH2 -0.14 -0.01 -0.17 -0.04 7.19 6.83 2fynL1 GLY 127 H -0.43 0.37 0.15 -0.55 8.43 7.98 2fynL1 GLY 127 HA2 -1.44 0.05 0.40 -0.51 4.01 2.51 2fynL1 GLY 127 HA3 -2.13 -0.07 0.30 -0.51 4.01 1.60 2fynL1 VAL 128 H -0.22 0.59 -0.73 -0.55 8.24 7.33 2fynL1 VAL 128 HA -0.13 0.35 1.01 -0.75 4.13 4.61 2fynL1 VAL 128 HB -0.18 -0.03 0.10 -0.04 2.12 1.97 2fynL1 VAL 128 HG13 -0.16 0.07 -0.06 -0.04 0.97 0.78 2fynL1 VAL 128 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.61 2fynL1 CYS 129 H -0.11 0.46 0.05 -0.55 8.50 8.35 2fynL1 CYS 129 HA -0.08 -0.00 0.25 -0.75 4.58 3.99 2fynL1 CYS 129 HB2 0.02 0.06 0.02 -0.04 2.97 3.03 2fynL1 CYS 129 HB3 0.04 -0.11 0.03 -0.04 2.97 2.89 2fynL1 THR 130 H 0.20 0.11 0.09 -0.55 8.28 8.12 2fynL1 THR 130 HA 0.00 0.32 0.65 -0.75 4.39 4.61 2fynL1 THR 130 HB 0.04 0.00 0.16 -0.04 4.32 4.48 2fynL1 THR 130 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 2fynL1 HIS 131 H 0.19 -0.11 -0.34 -0.55 8.41 7.60 2fynL1 HIS 131 HA -0.01 0.24 0.55 -0.75 4.63 4.65 2fynL1 HIS 131 HB2 0.03 -0.08 -0.01 -0.04 3.26 3.16 2fynL1 HIS 131 HB3 0.05 -0.25 0.10 -0.04 3.20 3.06 2fynL1 HIS 131 HD2 -0.07 0.12 -0.12 -0.04 6.97 6.85 2fynL1 HIS 131 HE1 -1.04 0.04 -0.07 -0.04 7.75 6.63 2fynL1 LEU 132 H 0.00 -0.13 0.00 -0.55 8.37 7.70 2fynL1 LEU 132 HA -0.18 0.32 0.75 -0.75 4.35 4.48 2fynL1 LEU 132 HB2 -0.22 -0.12 -0.02 -0.04 1.64 1.23 2fynL1 LEU 132 HB3 -0.17 0.05 0.11 -0.04 1.64 1.59 2fynL1 LEU 132 HG -1.73 -0.10 -0.49 -0.04 1.64 -0.72 2fynL1 LEU 132 HD13 -0.51 -0.00 -0.06 -0.04 0.93 0.31 2fynL1 LEU 132 HD23 -0.25 0.08 0.05 -0.04 0.89 0.73 2fynL1 GLY 133 H -0.01 -0.00 -0.09 -0.55 8.43 7.79 2fynL1 GLY 133 HA2 -0.06 0.20 0.22 -0.51 4.01 3.86 2fynL1 GLY 133 HA3 -0.05 0.27 0.91 -0.51 4.01 4.62 2fynL1 CYS 134 H 0.02 -0.11 -0.06 -0.55 8.50 7.80 2fynL1 CYS 134 HA -0.00 0.16 0.32 -0.75 4.58 4.30 2fynL1 CYS 134 HB2 0.01 -0.17 0.01 -0.04 2.97 2.78 2fynL1 CYS 134 HB3 0.01 0.05 0.07 -0.04 2.97 3.06 2fynL1 SER 135 H 0.04 0.12 0.14 -0.55 8.46 8.21 2fynL1 SER 135 HA -0.01 0.59 1.01 -0.75 4.49 5.33 2fynL1 SER 135 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 2fynL1 SER 135 HB3 0.10 -0.12 0.23 -0.04 3.93 4.11 2fynL1 PRO 136 HA 0.10 0.01 0.42 -0.51 4.44 4.45 2fynL1 PRO 136 HB2 0.23 0.04 -0.38 -0.04 2.28 2.14 2fynL1 PRO 136 HB3 0.07 -0.12 -0.18 -0.04 2.02 1.74 2fynL1 PRO 136 HG2 -0.08 0.07 -0.12 -0.04 2.03 1.86 2fynL1 PRO 136 HG3 -0.38 0.00 -0.13 -0.04 2.03 1.48 2fynL1 PRO 136 HD2 -0.13 0.35 -0.03 -0.04 3.68 3.83 2fynL1 PRO 136 HD3 -0.05 -0.01 -0.12 -0.04 3.65 3.43 2fynL1 ILE 137 H 0.19 0.54 0.27 -0.55 8.25 8.70 2fynL1 ILE 137 HA 0.19 0.08 0.54 -0.75 4.18 4.23 2fynL1 ILE 137 HB 0.21 -0.04 0.19 -0.04 1.89 2.21 2fynL1 ILE 137 HG12 0.11 0.03 0.07 -0.04 1.49 1.65 2fynL1 ILE 137 HG13 0.12 -0.03 0.21 -0.04 1.21 1.47 2fynL1 ILE 137 HG23 0.07 0.05 -0.01 -0.04 0.93 1.00 2fynL1 ILE 137 HD13 0.15 -0.01 0.07 -0.04 0.88 1.05 2fynL1 GLY 138 H 0.05 0.12 0.10 -0.55 8.43 8.15 2fynL1 GLY 138 HA2 -0.67 0.28 0.92 -0.51 4.01 4.03 2fynL1 GLY 138 HA3 -0.42 -0.02 0.30 -0.51 4.01 3.37 2fynL1 GLY 139 H -0.45 0.10 0.11 -0.55 8.43 7.65 2fynL1 GLY 139 HA2 -0.18 0.03 0.33 -0.51 4.01 3.69 2fynL1 GLY 139 HA3 -0.13 0.13 0.60 -0.51 4.01 4.09 2fynL1 VAL 140 H -0.47 0.01 -0.04 -0.55 8.24 7.18 2fynL1 VAL 140 HA -0.26 0.04 0.10 -0.75 4.13 3.26 2fynL1 VAL 140 HB -0.12 0.23 -0.10 -0.04 2.12 2.08 2fynL1 VAL 140 HG13 -0.08 -0.04 -0.06 -0.04 0.97 0.75 2fynL1 VAL 140 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 2fynL1 SER 141 H -0.16 0.53 -0.16 -0.55 8.46 8.13 2fynL1 SER 141 HA -0.03 0.17 0.68 -0.75 4.49 4.55 2fynL1 SER 141 HB2 0.03 0.05 -0.15 -0.04 3.95 3.84 2fynL1 SER 141 HB3 0.07 -0.07 -0.11 -0.04 3.93 3.78 2fynL1 GLY 142 H -0.04 0.21 0.05 -0.55 8.43 8.10 2fynL1 GLY 142 HA2 -0.01 0.08 0.23 -0.51 4.01 3.81 2fynL1 GLY 142 HA3 0.30 0.20 0.72 -0.51 4.01 4.72 2fynL1 ASP 143 H 0.84 0.20 0.03 -0.55 8.40 8.92 2fynL1 ASP 143 HA -0.07 0.20 0.65 -0.75 4.63 4.64 2fynL1 ASP 143 HB2 -0.23 0.04 0.03 -0.04 2.71 2.51 2fynL1 ASP 143 HB3 -0.41 0.05 0.16 -0.04 2.70 2.47 2fynL1 PHE 144 H 0.30 0.04 -0.63 -0.55 8.34 7.50 2fynL1 PHE 144 HA 0.04 0.24 0.58 -0.75 4.62 4.73 2fynL1 PHE 144 HB2 0.15 0.02 -0.32 -0.04 3.15 2.96 2fynL1 PHE 144 HB3 0.09 -0.02 0.04 -0.04 3.06 3.12 2fynL1 PHE 144 HD2 0.09 -0.12 -0.22 -0.04 7.28 6.98 2fynL1 PHE 144 HE2 -0.13 -0.01 -0.07 -0.04 7.38 7.13 2fynL1 PHE 144 HZ -0.07 0.05 -0.02 -0.04 7.32 7.24 2fynL1 GLY 145 H 0.06 0.21 -0.26 -0.55 8.43 7.89 2fynL1 GLY 145 HA2 -0.01 0.06 0.11 -0.51 4.01 3.66 2fynL1 GLY 145 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 2fynL1 GLY 146 H 0.12 0.13 -0.43 -0.55 8.43 7.71 2fynL1 GLY 146 HA2 -0.24 0.09 0.56 -0.51 4.01 3.91 2fynL1 GLY 146 HA3 0.28 0.15 -0.02 -0.51 4.01 3.91 2fynL1 TRP 147 H 0.63 0.37 0.16 -0.55 7.97 8.58 2fynL1 TRP 147 HA 0.14 0.31 1.07 -0.75 4.62 5.39 2fynL1 TRP 147 HB2 0.13 -0.09 -0.07 -0.04 3.23 3.16 2fynL1 TRP 147 HB3 0.12 -0.03 -0.32 -0.04 3.23 2.96 2fynL1 TRP 147 HD1 0.07 0.13 -0.86 -0.04 7.22 6.52 2fynL1 TRP 147 HE1 -0.36 -0.04 -0.15 -0.04 10.20 9.61 2fynL1 TRP 147 HE3 0.16 -0.01 -0.23 -0.04 7.59 7.47 2fynL1 TRP 147 HZ2 0.03 -0.04 -0.15 -0.04 7.44 7.23 2fynL1 TRP 147 HZ3 0.11 0.02 -0.21 -0.04 7.13 7.00 2fynL1 TRP 147 HH2 0.08 0.04 -0.17 -0.04 7.19 7.10 2fynL1 PHE 148 H 0.36 0.64 0.20 -0.55 8.34 8.99 2fynL1 PHE 148 HA 0.08 0.27 1.10 -0.75 4.62 5.31 2fynL1 PHE 148 HB2 -0.03 -0.06 -0.35 -0.04 3.15 2.66 2fynL1 PHE 148 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 2fynL1 PHE 148 HD2 -0.43 0.00 -0.14 -0.04 7.28 6.68 2fynL1 PHE 148 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.15 2fynL1 PHE 148 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 2fynL1 CYS 149 H -0.22 0.82 0.28 -0.55 8.50 8.83 2fynL1 CYS 149 HA -0.10 0.12 0.67 -0.75 4.58 4.51 2fynL1 CYS 149 HB2 0.13 0.10 0.07 -0.04 2.97 3.23 2fynL1 CYS 149 HB3 -0.03 -0.21 0.27 -0.04 2.97 2.96 2fynL1 PRO 150 HA -0.29 0.10 0.36 -0.51 4.44 4.10 2fynL1 PRO 150 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2fynL1 PRO 150 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2fynL1 PRO 150 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 2fynL1 PRO 150 HG3 0.02 0.12 0.10 -0.04 2.03 2.22 2fynL1 PRO 150 HD2 -0.06 -0.00 0.14 -0.04 3.68 3.72 2fynL1 PRO 150 HD3 -0.04 0.27 0.42 -0.04 3.65 4.26 2fynL1 CYS 151 H -0.13 0.00 -0.30 -0.55 8.50 7.53 2fynL1 CYS 151 HA -0.22 0.17 0.47 -0.75 4.58 4.24 2fynL1 CYS 151 HB2 -0.02 -0.15 0.06 -0.04 2.97 2.83 2fynL1 CYS 151 HB3 -0.35 0.09 -0.02 -0.04 2.97 2.64 2fynL1 HIS 152 H 0.01 -0.04 -0.05 -0.55 8.41 7.78 2fynL1 HIS 152 HA 0.05 0.30 0.75 -0.75 4.63 4.98 2fynL1 HIS 152 HB2 0.08 -0.10 0.01 -0.04 3.26 3.21 2fynL1 HIS 152 HB3 0.06 0.06 0.17 -0.04 3.20 3.44 2fynL1 HIS 152 HD2 0.10 0.03 -0.00 -0.04 6.97 7.05 2fynL1 HIS 152 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.56 2fynL1 GLY 153 H -0.14 0.24 0.00 -0.55 8.43 7.99 2fynL1 GLY 153 HA2 -0.06 0.06 0.29 -0.51 4.01 3.78 2fynL1 GLY 153 HA3 0.21 0.10 0.43 -0.51 4.01 4.24 2fynL1 SER 154 H -0.12 0.05 0.19 -0.55 8.46 8.03 2fynL1 SER 154 HA 0.09 0.46 1.14 -0.75 4.49 5.42 2fynL1 SER 154 HB2 0.13 -0.15 0.15 -0.04 3.95 4.04 2fynL1 SER 154 HB3 -0.12 0.10 0.01 -0.04 3.93 3.88 2fynL1 HIS 155 H 0.16 0.74 0.39 -0.55 8.41 9.17 2fynL1 HIS 155 HA 0.34 0.24 1.13 -0.75 4.63 5.59 2fynL1 HIS 155 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 2fynL1 HIS 155 HB3 0.35 -0.05 -0.00 -0.04 3.20 3.46 2fynL1 HIS 155 HD2 0.22 0.28 -0.21 -0.04 6.97 7.21 2fynL1 HIS 155 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2fynL1 TYR 156 H 0.50 0.75 0.39 -0.55 8.29 9.39 2fynL1 TYR 156 HA 0.09 0.39 0.91 -0.75 4.56 5.18 2fynL1 TYR 156 HB2 0.42 -0.10 0.05 -0.04 3.06 3.40 2fynL1 TYR 156 HB3 0.23 -0.02 -0.14 -0.04 2.98 3.00 2fynL1 TYR 156 HD2 0.11 0.11 -0.43 -0.04 7.15 6.90 2fynL1 TYR 156 HE2 0.02 0.02 -0.12 -0.04 6.85 6.72 2fynL1 ASP 157 H 0.22 0.50 0.19 -0.55 8.40 8.76 2fynL1 ASP 157 HA 0.30 0.33 0.52 -0.75 4.63 5.02 2fynL1 ASP 157 HB2 0.20 0.03 0.11 -0.04 2.71 3.01 2fynL1 ASP 157 HB3 0.16 0.08 0.03 -0.04 2.70 2.93 2fynL1 SER 158 H 0.17 0.31 0.05 -0.55 8.46 8.44 2fynL1 SER 158 HA 0.16 0.07 0.42 -0.75 4.49 4.39 2fynL1 SER 158 HB2 0.08 -0.01 0.14 -0.04 3.95 4.12 2fynL1 SER 158 HB3 0.03 0.16 0.24 -0.04 3.93 4.32 2fynL1 ALA 159 H 0.24 -0.06 -0.69 -0.55 8.40 7.35 2fynL1 ALA 159 HA 0.19 0.23 0.77 -0.75 4.34 4.78 2fynL1 ALA 159 HB3 0.12 0.00 -0.05 -0.04 1.41 1.44 2fynL1 GLY 160 H 0.41 0.52 -0.09 -0.55 8.43 8.72 2fynL1 GLY 160 HA2 0.23 -0.01 0.20 -0.51 4.01 3.93 2fynL1 GLY 160 HA3 -0.01 0.16 0.30 -0.51 4.01 3.95 2fynL1 ARG 161 H 0.20 -0.09 -0.16 -0.55 8.46 7.85 2fynL1 ARG 161 HA 0.13 0.16 0.75 -0.75 4.34 4.62 2fynL1 ARG 161 HB2 0.08 -0.12 -0.02 -0.04 1.90 1.79 2fynL1 ARG 161 HB3 0.04 0.12 0.01 -0.04 1.80 1.93 2fynL1 ARG 161 HG2 0.07 0.12 -0.14 -0.04 1.67 1.68 2fynL1 ARG 161 HG3 0.10 -0.04 -0.36 -0.04 1.67 1.32 2fynL1 ARG 161 HD2 0.05 0.06 -0.04 -0.04 3.22 3.24 2fynL1 ARG 161 HD3 0.06 0.11 -0.16 -0.04 3.22 3.19 2fynL1 ILE 162 H 0.02 0.16 0.05 -0.55 8.25 7.94 2fynL1 ILE 162 HA -0.58 0.14 0.61 -0.75 4.18 3.60 2fynL1 ILE 162 HB -0.23 0.18 -0.05 -0.04 1.89 1.75 2fynL1 ILE 162 HG12 -0.20 0.23 -0.28 -0.04 1.49 1.20 2fynL1 ILE 162 HG13 -0.21 -0.05 -0.30 -0.04 1.21 0.61 2fynL1 ILE 162 HG23 -0.06 -0.03 -0.33 -0.04 0.93 0.46 2fynL1 ILE 162 HD13 -0.57 -0.00 0.03 -0.04 0.88 0.29 2fynL1 ARG 163 H -0.39 0.55 0.35 -0.55 8.46 8.41 2fynL1 ARG 163 HA -0.27 0.17 0.86 -0.75 4.34 4.35 2fynL1 ARG 163 HB2 -1.29 -0.05 -0.14 -0.04 1.90 0.38 2fynL1 ARG 163 HB3 -1.16 0.03 0.10 -0.04 1.80 0.73 2fynL1 ARG 163 HG2 -0.21 0.03 -0.61 -0.04 1.67 0.84 2fynL1 ARG 163 HG3 -0.29 -0.08 -0.15 -0.04 1.67 1.11 2fynL1 ARG 163 HD2 -0.14 0.06 0.09 -0.04 3.22 3.19 2fynL1 ARG 163 HD3 -0.04 -0.05 -0.14 -0.04 3.22 2.94 2fynL1 LYS 164 H -0.24 0.10 0.11 -0.55 8.42 7.83 2fynL1 LYS 164 HA -0.08 0.07 0.49 -0.75 4.32 4.04 2fynL1 LYS 164 HB2 -0.04 0.28 0.25 -0.04 1.87 2.31 2fynL1 LYS 164 HB3 -0.14 -0.18 -0.22 -0.04 1.79 1.21 2fynL1 LYS 164 HG2 0.06 0.05 -0.28 -0.04 1.46 1.24 2fynL1 LYS 164 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.44 2fynL1 LYS 164 HD2 0.06 0.06 -0.02 -0.04 1.69 1.75 2fynL1 LYS 164 HD3 -0.85 -0.13 -0.06 -0.04 1.68 0.60 2fynL1 LYS 164 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2fynL1 LYS 164 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 2fynL1 GLY 165 H -0.03 0.22 0.20 -0.55 8.43 8.26 2fynL1 GLY 165 HA2 0.02 0.11 0.39 -0.51 4.01 4.01 2fynL1 GLY 165 HA3 0.01 0.14 1.06 -0.51 4.01 4.71 2fynL1 PRO 166 HA -0.17 0.13 0.41 -0.51 4.44 4.30 2fynL1 PRO 166 HB2 -1.33 -0.08 -0.05 -0.04 2.28 0.78 2fynL1 PRO 166 HB3 -0.49 0.06 0.06 -0.04 2.02 1.61 2fynL1 PRO 166 HG2 -0.27 0.04 0.05 -0.04 2.03 1.81 2fynL1 PRO 166 HG3 -0.15 0.06 0.06 -0.04 2.03 1.95 2fynL1 PRO 166 HD2 -0.14 -0.09 0.01 -0.04 3.68 3.41 2fynL1 PRO 166 HD3 -0.03 0.27 0.15 -0.04 3.65 3.99 2fynL1 ALA 167 H -0.14 -0.03 -0.19 -0.55 8.40 7.50 2fynL1 ALA 167 HA 0.05 0.04 0.19 -0.75 4.34 3.87 2fynL1 ALA 167 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.33 2fynL1 PRO 168 HA -0.03 0.22 0.85 -0.51 4.44 4.98 2fynL1 PRO 168 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 2fynL1 PRO 168 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 2fynL1 PRO 168 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 2fynL1 PRO 168 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2fynL1 PRO 168 HD2 0.06 0.08 -0.13 -0.04 3.68 3.65 2fynL1 PRO 168 HD3 0.05 0.21 0.12 -0.04 3.65 3.98 2fynL1 GLU 169 H 0.04 0.09 0.01 -0.55 8.60 8.19 2fynL1 GLU 169 HA 0.01 0.20 0.95 -0.75 4.29 4.70 2fynL1 GLU 169 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 2fynL1 GLU 169 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 2fynL1 GLU 169 HG2 0.01 0.05 -0.12 -0.04 2.34 2.23 2fynL1 GLU 169 HG3 0.01 -0.08 -0.29 -0.04 2.34 1.94 2fynL1 ASN 170 H 0.05 0.15 0.09 -0.55 8.53 8.27 2fynL1 ASN 170 HA 0.19 -0.06 0.74 -0.75 4.76 4.88 2fynL1 ASN 170 HB2 0.06 0.14 -0.06 -0.04 2.88 2.98 2fynL1 ASN 170 HB3 0.10 0.21 0.12 -0.04 2.79 3.17 2fynL1 ASN 170 HD21 0.03 0.18 -0.17 -0.04 7.03 7.02 2fynL1 ASN 170 HD22 0.04 0.30 -0.11 -0.04 7.74 7.93 2fynL1 LEU 171 H 0.12 0.40 0.21 -0.55 8.37 8.54 2fynL1 LEU 171 HA -0.04 0.03 0.39 -0.75 4.35 3.97 2fynL1 LEU 171 HB2 -0.17 0.01 0.06 -0.04 1.64 1.50 2fynL1 LEU 171 HB3 -0.22 0.18 0.02 -0.04 1.64 1.58 2fynL1 LEU 171 HG -0.42 0.02 0.03 -0.04 1.64 1.23 2fynL1 LEU 171 HD13 -0.74 -0.02 -0.13 -0.04 0.93 0.01 2fynL1 LEU 171 HD23 -0.59 -0.02 -0.18 -0.04 0.89 0.07 2fynL1 PRO 172 HA 0.08 0.29 0.67 -0.51 4.44 4.97 2fynL1 PRO 172 HB2 0.40 -0.10 -0.00 -0.04 2.28 2.53 2fynL1 PRO 172 HB3 0.13 0.03 0.10 -0.04 2.02 2.24 2fynL1 PRO 172 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 2fynL1 PRO 172 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2fynL1 PRO 172 HD2 0.08 0.02 0.25 -0.04 3.68 3.98 2fynL1 PRO 172 HD3 -0.00 0.10 0.25 -0.04 3.65 3.96 2fynL1 ILE 173 H 0.07 0.70 0.46 -0.55 8.25 8.93 2fynL1 ILE 173 HA -0.05 0.16 0.99 -0.75 4.18 4.53 2fynL1 ILE 173 HB 0.02 -0.21 0.31 -0.04 1.89 1.97 2fynL1 ILE 173 HG12 0.01 0.09 0.09 -0.04 1.49 1.64 2fynL1 ILE 173 HG13 -0.01 -0.03 -0.06 -0.04 1.21 1.07 2fynL1 ILE 173 HG23 -0.02 0.08 0.01 -0.04 0.93 0.96 2fynL1 ILE 173 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 2fynL1 PRO 174 HA 0.12 0.11 0.59 -0.51 4.44 4.75 2fynL1 PRO 174 HB2 -0.20 -0.01 -0.02 -0.04 2.28 2.01 2fynL1 PRO 174 HB3 -0.53 0.05 -0.03 -0.04 2.02 1.47 2fynL1 PRO 174 HG2 -0.37 0.00 -0.28 -0.04 2.03 1.35 2fynL1 PRO 174 HG3 -0.82 0.01 -0.15 -0.04 2.03 1.03 2fynL1 PRO 174 HD2 -0.21 0.25 0.08 -0.04 3.68 3.76 2fynL1 PRO 174 HD3 -0.41 0.11 0.14 -0.04 3.65 3.45 2fynL1 LEU 175 H 0.04 0.13 0.11 -0.55 8.37 8.11 2fynL1 LEU 175 HA -0.03 0.07 0.34 -0.75 4.35 3.98 2fynL1 LEU 175 HB2 -0.00 -0.10 0.21 -0.04 1.64 1.71 2fynL1 LEU 175 HB3 -0.04 0.07 0.01 -0.04 1.64 1.64 2fynL1 LEU 175 HG 0.04 -0.06 0.07 -0.04 1.64 1.65 2fynL1 LEU 175 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 2fynL1 LEU 175 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 2fynL1 ALA 176 H -0.07 0.27 0.29 -0.55 8.40 8.34 2fynL1 ALA 176 HA -0.20 0.25 0.61 -0.75 4.34 4.24 2fynL1 ALA 176 HB3 -0.17 -0.02 -0.13 -0.04 1.41 1.05 2fynL1 LYS 177 H -0.18 0.04 0.04 -0.55 8.42 7.76 2fynL1 LYS 177 HA 0.05 0.04 0.48 -0.75 4.32 4.13 2fynL1 LYS 177 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2fynL1 LYS 177 HB3 -0.03 0.22 -0.31 -0.04 1.79 1.63 2fynL1 LYS 177 HG2 -0.09 -0.06 -0.06 -0.04 1.46 1.21 2fynL1 LYS 177 HG3 -0.02 0.07 -0.39 -0.04 1.46 1.09 2fynL1 LYS 177 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2fynL1 LYS 177 HD3 -0.04 0.03 -0.16 -0.04 1.68 1.47 2fynL1 LYS 177 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.80 2fynL1 LYS 177 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.85 2fynL1 PHE 178 H 0.34 0.14 0.13 -0.55 8.34 8.40 2fynL1 PHE 178 HA -0.16 0.14 0.64 -0.75 4.62 4.49 2fynL1 PHE 178 HB2 -0.12 -0.02 0.16 -0.04 3.15 3.13 2fynL1 PHE 178 HB3 -0.13 0.12 0.06 -0.04 3.06 3.07 2fynL1 PHE 178 HD2 -0.23 0.05 -0.05 -0.04 7.28 7.01 2fynL1 PHE 178 HE2 -0.59 0.04 -0.11 -0.04 7.38 6.68 2fynL1 PHE 178 HZ -2.82 0.02 -0.10 -0.04 7.32 4.38 2fynL1 ILE 179 H -0.05 0.56 0.40 -0.55 8.25 8.60 2fynL1 ILE 179 HA 0.03 0.21 0.89 -0.75 4.18 4.55 2fynL1 ILE 179 HB 0.07 -0.04 0.15 -0.04 1.89 2.03 2fynL1 ILE 179 HG12 0.18 -0.00 -0.08 -0.04 1.49 1.54 2fynL1 ILE 179 HG13 -0.03 0.09 0.03 -0.04 1.21 1.25 2fynL1 ILE 179 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 2fynL1 ILE 179 HD13 0.08 -0.03 -0.20 -0.04 0.88 0.69 2fynL1 ASP 180 H 0.07 0.34 0.05 -0.55 8.40 8.31 2fynL1 ASP 180 HA 0.03 0.12 0.29 -0.75 4.63 4.31 2fynL1 ASP 180 HB2 0.01 -0.01 0.21 -0.04 2.71 2.88 2fynL1 ASP 180 HB3 0.01 0.32 -0.02 -0.04 2.70 2.98 2fynL1 GLU 181 H 0.03 0.18 0.12 -0.55 8.60 8.39 2fynL1 GLU 181 HA 0.06 0.12 0.37 -0.75 4.29 4.08 2fynL1 GLU 181 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 2fynL1 GLU 181 HB3 0.03 0.05 0.11 -0.04 1.99 2.14 2fynL1 GLU 181 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2fynL1 GLU 181 HG3 0.02 -0.04 0.11 -0.04 2.34 2.38 2fynL1 THR 182 H 0.01 -0.01 -0.32 -0.55 8.28 7.42 2fynL1 THR 182 HA -0.00 0.34 0.92 -0.75 4.39 4.90 2fynL1 THR 182 HB 0.02 0.06 -0.17 -0.04 4.32 4.18 2fynL1 THR 182 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2fynL1 THR 183 H -0.07 0.21 -0.10 -0.55 8.28 7.77 2fynL1 THR 183 HA -0.23 0.30 1.22 -0.75 4.39 4.93 2fynL1 THR 183 HB -0.03 -0.08 -0.03 -0.04 4.32 4.14 2fynL1 THR 183 HG23 0.02 0.06 -0.25 -0.04 1.22 1.01 2fynL1 ILE 184 H -0.39 0.50 0.28 -0.55 8.25 8.10 2fynL1 ILE 184 HA -0.58 0.13 0.67 -0.75 4.18 3.65 2fynL1 ILE 184 HB -0.43 -0.02 -0.01 -0.04 1.89 1.39 2fynL1 ILE 184 HG12 -2.02 -0.00 -0.19 -0.04 1.49 -0.77 2fynL1 ILE 184 HG13 -0.94 -0.04 -0.13 -0.04 1.21 0.05 2fynL1 ILE 184 HG23 -0.39 0.00 -0.20 -0.04 0.93 0.30 2fynL1 ILE 184 HD13 -0.49 0.02 -0.14 -0.04 0.88 0.23 2fynL1 GLN 185 H -0.30 0.42 0.16 -0.55 8.47 8.20 2fynL1 GLN 185 HA -0.56 0.18 1.30 -0.75 4.36 4.53 2fynL1 GLN 185 HB2 -1.35 0.09 0.05 -0.04 2.15 0.91 2fynL1 GLN 185 HB3 -0.41 -0.09 -0.08 -0.04 2.02 1.40 2fynL1 GLN 185 HG2 -0.17 0.02 0.03 -0.04 2.40 2.24 2fynL1 GLN 185 HG3 -0.29 -0.03 0.19 -0.04 2.39 2.22 2fynL1 GLN 185 HE21 -0.19 -0.00 -0.11 -0.04 6.97 6.62 2fynL1 GLN 185 HE22 -0.44 0.09 -0.25 -0.04 7.69 7.05 2fynL1 LEU 186 H -0.51 0.13 0.08 -0.55 8.37 7.52 2fynL1 LEU 186 HA -0.41 0.24 0.58 -0.75 4.35 4.00 2fynL1 LEU 186 HB2 -1.12 -0.05 -0.06 -0.04 1.64 0.36 2fynL1 LEU 186 HB3 -0.83 0.04 -0.03 -0.04 1.64 0.78 2fynL1 LEU 186 HG -0.46 -0.05 -0.07 -0.04 1.64 1.02 2fynL1 LEU 186 HD13 -0.48 0.01 -0.17 -0.04 0.93 0.25 2fynL1 LEU 186 HD23 -0.36 -0.01 -0.19 -0.04 0.89 0.29 2fynL1 GLY 187 H -0.26 0.43 0.16 -0.55 8.43 8.21 2fynL1 GLY 187 HA2 0.07 0.00 0.26 -0.51 4.01 3.83 2fynL1 GLY 187 HA3 0.13 0.10 0.34 -0.51 4.01 4.07