============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 28 1.000 55.545 -11.031 -34.652 -99.200 -91.000 TYR 31 0.840 61.894 -8.711 -39.414 -99.200 -91.000 TRP 35 1.040 57.157 -8.977 -25.510 -99.200 -91.000 TRP6 35 1.020 54.882 -8.351 -25.724 -99.200 -91.000 TRP 46 1.040 65.224 -4.745 -23.986 -99.200 -91.000 TRP6 46 1.020 67.173 -5.790 -23.132 -99.200 -91.000 TYR 57 0.840 70.167 -11.322 -26.682 -99.200 -91.000 TYR 58 0.840 64.485 -12.806 -20.807 -99.200 -91.000 PHE 66 1.000 58.347 -9.434 -16.370 -99.200 -91.000 TYR 78 0.840 52.468 -16.878 -27.250 -99.200 -91.000 TYR 92 0.840 54.653 -4.706 -19.464 -99.200 -91.000 TYR 93 0.840 53.738 1.060 -26.288 -99.200 -91.000 TYR 102 0.840 56.309 -1.073 -39.292 -99.200 -91.000 TRP 103 1.040 55.518 2.290 -31.709 -99.200 -91.000 TRP6 103 1.020 57.505 3.377 -32.414 -99.200 -91.000 TYR 122 0.840 28.721 12.660 -8.500 -99.200 -91.000 TYR 145 0.840 38.145 7.012 -12.952 -99.200 -91.000 PHE 146 1.000 42.924 0.735 -8.853 -99.200 -91.000 TRP 154 1.040 32.414 16.474 -23.414 -99.200 -91.000 TRP6 154 1.020 30.950 17.379 -21.790 -99.200 -91.000 HIS 162 0.900 40.123 23.352 -22.788 -99.200 -91.000 PHE 164 1.000 40.667 20.642 -17.054 -99.200 -91.000 TYR 173 0.840 43.928 6.596 -10.630 -99.200 -91.000 TRP 186 1.040 22.382 24.458 -21.894 -99.200 -91.000 TRP6 186 1.020 23.092 25.705 -20.017 -99.200 -91.000 HIS 196 0.900 36.436 2.075 -15.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fl3H1 ALA 2 HA -0.18 0.39 0.39 -0.75 4.34 4.19 1fl3H1 ALA 2 HB3 -0.30 -0.03 0.04 -0.04 1.41 1.08 1fl3H1 ALA 3 H -0.15 0.29 0.30 -0.55 8.40 8.30 1fl3H1 ALA 3 HA -0.10 0.15 0.73 -0.75 4.34 4.36 1fl3H1 ALA 3 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32 1fl3H1 LEU 4 H -0.01 0.26 0.16 -0.55 8.37 8.23 1fl3H1 LEU 4 HA 0.03 0.27 0.98 -0.75 4.35 4.87 1fl3H1 LEU 4 HB2 0.05 0.01 -0.17 -0.04 1.64 1.49 1fl3H1 LEU 4 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.49 1fl3H1 LEU 4 HG -0.04 0.01 -0.32 -0.04 1.64 1.25 1fl3H1 LEU 4 HD13 0.03 -0.02 -0.39 -0.04 0.93 0.51 1fl3H1 LEU 4 HD23 0.22 0.01 -0.16 -0.04 0.89 0.93 1fl3H1 LEU 5 H 0.06 0.69 0.29 -0.55 8.37 8.87 1fl3H1 LEU 5 HA 0.07 0.06 1.07 -0.75 4.35 4.79 1fl3H1 LEU 5 HB2 0.03 0.00 -0.15 -0.04 1.64 1.48 1fl3H1 LEU 5 HB3 0.04 -0.05 0.11 -0.04 1.64 1.70 1fl3H1 LEU 5 HG 0.04 0.01 0.06 -0.04 1.64 1.71 1fl3H1 LEU 5 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1fl3H1 LEU 5 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1fl3H1 GLU 6 H 0.10 0.02 0.20 -0.55 8.60 8.38 1fl3H1 GLU 6 HA 0.18 0.26 0.85 -0.75 4.29 4.82 1fl3H1 GLU 6 HB2 0.13 -0.07 0.00 -0.04 2.09 2.12 1fl3H1 GLU 6 HB3 0.25 0.07 0.03 -0.04 1.99 2.30 1fl3H1 GLU 6 HG2 0.33 0.24 0.09 -0.04 2.34 2.97 1fl3H1 GLU 6 HG3 0.11 0.05 0.03 -0.04 2.34 2.49 1fl3H1 SER 7 H 0.20 0.56 0.44 -0.55 8.46 9.11 1fl3H1 SER 7 HA 0.06 0.09 0.77 -0.75 4.49 4.66 1fl3H1 SER 7 HB2 0.07 0.06 -0.32 -0.04 3.95 3.72 1fl3H1 SER 7 HB3 0.09 -0.04 0.01 -0.04 3.93 3.95 1fl3H1 GLY 8 H 0.02 0.17 0.17 -0.55 8.43 8.25 1fl3H1 GLY 8 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 1fl3H1 GLY 8 HA3 -0.01 0.24 1.00 -0.51 4.01 4.73 1fl3H1 GLY 9 H -0.01 -0.05 -0.11 -0.55 8.43 7.70 1fl3H1 GLY 9 HA2 -0.09 0.05 0.24 -0.51 4.01 3.70 1fl3H1 GLY 9 HA3 -0.04 0.03 0.15 -0.51 4.01 3.65 1fl3H1 GLY 10 H -0.04 0.29 0.40 -0.55 8.43 8.53 1fl3H1 GLY 10 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 1fl3H1 GLY 10 HA3 -0.02 0.20 0.77 -0.51 4.01 4.45 1fl3H1 LEU 11 H 0.00 0.12 0.20 -0.55 8.37 8.14 1fl3H1 LEU 11 HA 0.04 0.17 0.74 -0.75 4.35 4.54 1fl3H1 LEU 11 HB2 0.04 -0.02 0.18 -0.04 1.64 1.80 1fl3H1 LEU 11 HB3 0.07 0.07 0.01 -0.04 1.64 1.74 1fl3H1 LEU 11 HG 0.14 0.01 0.04 -0.04 1.64 1.79 1fl3H1 LEU 11 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1fl3H1 LEU 11 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 1fl3H1 VAL 12 H 0.04 0.56 0.40 -0.55 8.24 8.69 1fl3H1 VAL 12 HA 0.00 0.06 0.64 -0.75 4.13 4.08 1fl3H1 VAL 12 HB -0.02 -0.05 -0.17 -0.04 2.12 1.84 1fl3H1 VAL 12 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.69 1fl3H1 VAL 12 HG23 -0.04 0.00 -0.36 -0.04 0.95 0.52 1fl3H1 LYS 13 H 0.00 0.10 0.15 -0.55 8.42 8.12 1fl3H1 LYS 13 HA 0.02 0.33 0.68 -0.75 4.32 4.60 1fl3H1 LYS 13 HB2 0.00 0.02 0.08 -0.04 1.87 1.94 1fl3H1 LYS 13 HB3 0.01 0.08 0.15 -0.04 1.79 1.98 1fl3H1 LYS 13 HG2 -0.00 -0.13 0.16 -0.04 1.46 1.45 1fl3H1 LYS 13 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.46 1fl3H1 LYS 13 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 1fl3H1 LYS 13 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.65 1fl3H1 LYS 13 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1fl3H1 LYS 13 HE3 -0.00 0.06 0.07 -0.04 2.99 3.07 1fl3H1 PRO 14 HA 0.01 0.15 0.32 -0.51 4.44 4.42 1fl3H1 PRO 14 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1fl3H1 PRO 14 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1fl3H1 PRO 14 HG2 0.01 0.00 0.00 -0.04 2.03 2.00 1fl3H1 PRO 14 HG3 0.02 0.03 -0.07 -0.04 2.03 1.96 1fl3H1 PRO 14 HD2 0.01 0.10 0.05 -0.04 3.68 3.79 1fl3H1 PRO 14 HD3 0.02 0.16 -0.16 -0.04 3.65 3.63 1fl3H1 GLY 15 H 0.01 0.87 0.21 -0.55 8.43 8.97 1fl3H1 GLY 15 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1fl3H1 GLY 15 HA3 -0.00 0.09 0.58 -0.51 4.01 4.17 1fl3H1 GLY 16 H -0.00 0.56 -0.44 -0.55 8.43 8.00 1fl3H1 GLY 16 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 1fl3H1 GLY 16 HA3 -0.02 0.07 0.31 -0.51 4.01 3.87 1fl3H1 SER 17 H -0.04 0.21 0.22 -0.55 8.46 8.31 1fl3H1 SER 17 HA -0.06 0.19 0.91 -0.75 4.49 4.78 1fl3H1 SER 17 HB2 -0.06 0.23 0.23 -0.04 3.95 4.31 1fl3H1 SER 17 HB3 -0.04 -0.09 0.02 -0.04 3.93 3.78 1fl3H1 LEU 18 H -0.15 0.68 0.35 -0.55 8.37 8.70 1fl3H1 LEU 18 HA -0.11 0.14 0.77 -0.75 4.35 4.40 1fl3H1 LEU 18 HB2 -0.14 -0.03 -0.37 -0.04 1.64 1.06 1fl3H1 LEU 18 HB3 -0.25 -0.05 -0.10 -0.04 1.64 1.19 1fl3H1 LEU 18 HG -0.15 0.04 -0.12 -0.04 1.64 1.37 1fl3H1 LEU 18 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 1fl3H1 LEU 18 HD23 -0.14 -0.02 -0.19 -0.04 0.89 0.50 1fl3H1 LYS 19 H -0.11 0.26 0.14 -0.55 8.42 8.15 1fl3H1 LYS 19 HA -0.19 0.27 1.19 -0.75 4.32 4.84 1fl3H1 LYS 19 HB2 -0.10 -0.02 -0.06 -0.04 1.87 1.64 1fl3H1 LYS 19 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.81 1fl3H1 LYS 19 HG2 0.00 0.08 -0.28 -0.04 1.46 1.23 1fl3H1 LYS 19 HG3 -0.11 -0.03 -0.08 -0.04 1.46 1.19 1fl3H1 LYS 19 HD2 -0.14 -0.01 -0.06 -0.04 1.69 1.43 1fl3H1 LYS 19 HD3 -0.11 -0.01 -0.08 -0.04 1.68 1.43 1fl3H1 LYS 19 HE2 -0.73 0.01 -0.13 -0.04 2.99 2.11 1fl3H1 LYS 19 HE3 -0.34 -0.01 -0.10 -0.04 2.99 2.50 1fl3H1 LEU 20 H -0.29 0.62 0.29 -0.55 8.37 8.44 1fl3H1 LEU 20 HA -0.05 0.24 0.94 -0.75 4.35 4.72 1fl3H1 LEU 20 HB2 -0.77 -0.07 0.06 -0.04 1.64 0.83 1fl3H1 LEU 20 HB3 -0.16 0.01 0.06 -0.04 1.64 1.51 1fl3H1 LEU 20 HG -0.50 0.02 -0.13 -0.04 1.64 0.99 1fl3H1 LEU 20 HD13 -0.68 -0.01 -0.11 -0.04 0.93 0.09 1fl3H1 LEU 20 HD23 -0.18 -0.00 -0.33 -0.04 0.89 0.34 1fl3H1 SER 21 H 0.15 0.68 0.44 -0.55 8.46 9.19 1fl3H1 SER 21 HA 0.22 0.35 1.10 -0.75 4.49 5.41 1fl3H1 SER 21 HB2 0.04 -0.03 0.05 -0.04 3.95 3.97 1fl3H1 SER 21 HB3 0.28 0.02 -0.11 -0.04 3.93 4.08 1fl3H1 CYS 22 H 0.03 0.40 0.31 -0.55 8.50 8.70 1fl3H1 CYS 22 HA 0.11 0.35 1.00 -0.75 4.58 5.29 1fl3H1 CYS 22 HB2 -0.17 0.00 -0.18 -0.04 2.97 2.59 1fl3H1 CYS 22 HB3 -0.17 -0.09 0.11 -0.04 2.97 2.78 1fl3H1 THR 23 H 0.09 0.48 0.33 -0.55 8.28 8.63 1fl3H1 THR 23 HA 0.10 0.30 1.08 -0.75 4.39 5.12 1fl3H1 THR 23 HB -0.02 0.07 0.16 -0.04 4.32 4.49 1fl3H1 THR 23 HG23 0.02 0.00 -0.05 -0.04 1.22 1.15 1fl3H1 ALA 24 H -0.19 0.36 0.32 -0.55 8.40 8.35 1fl3H1 ALA 24 HA -0.06 0.26 0.93 -0.75 4.34 4.71 1fl3H1 ALA 24 HB3 -0.23 0.00 -0.06 -0.04 1.41 1.08 1fl3H1 SER 25 H -0.12 0.58 0.33 -0.55 8.46 8.70 1fl3H1 SER 25 HA -0.11 0.14 0.94 -0.75 4.49 4.70 1fl3H1 SER 25 HB2 -0.07 0.01 -0.01 -0.04 3.95 3.84 1fl3H1 SER 25 HB3 -0.08 -0.01 0.20 -0.04 3.93 3.99 1fl3H1 GLY 26 H -0.11 0.18 0.10 -0.55 8.43 8.04 1fl3H1 GLY 26 HA2 -0.08 0.01 0.32 -0.51 4.01 3.74 1fl3H1 GLY 26 HA3 -0.12 0.22 0.56 -0.51 4.01 4.16 1fl3H1 ILE 27 H -0.18 0.16 -0.35 -0.55 8.25 7.33 1fl3H1 ILE 27 HA -0.02 0.20 0.82 -0.75 4.18 4.42 1fl3H1 ILE 27 HB -0.15 -0.04 -0.13 -0.04 1.89 1.53 1fl3H1 ILE 27 HG12 -0.22 0.07 -0.11 -0.04 1.49 1.19 1fl3H1 ILE 27 HG13 -0.30 0.02 -0.53 -0.04 1.21 0.36 1fl3H1 ILE 27 HG23 0.08 -0.02 -0.33 -0.04 0.93 0.62 1fl3H1 ILE 27 HD13 -0.47 0.00 -0.20 -0.04 0.88 0.18 1fl3H1 THR 28 H 0.18 0.24 -0.01 -0.55 8.28 8.14 1fl3H1 THR 28 HA -0.11 0.19 0.81 -0.75 4.39 4.53 1fl3H1 THR 28 HB 0.00 0.01 0.16 -0.04 4.32 4.44 1fl3H1 THR 28 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.08 1fl3H1 PHE 29 H -0.18 0.31 -0.01 -0.55 8.34 7.91 1fl3H1 PHE 29 HA 0.17 0.05 0.16 -0.75 4.62 4.25 1fl3H1 PHE 29 HB2 0.02 -0.03 -0.04 -0.04 3.15 3.06 1fl3H1 PHE 29 HB3 0.04 0.04 -0.15 -0.04 3.06 2.94 1fl3H1 PHE 29 HD2 0.00 -0.08 -0.37 -0.04 7.28 6.79 1fl3H1 PHE 29 HE2 -0.08 0.15 -0.12 -0.04 7.38 7.28 1fl3H1 PHE 29 HZ -0.09 -0.01 -0.42 -0.04 7.32 6.76 1fl3H1 SER 30 H 0.12 0.09 -0.26 -0.55 8.46 7.86 1fl3H1 SER 30 HA 0.08 0.10 0.32 -0.75 4.49 4.23 1fl3H1 SER 30 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 1fl3H1 SER 30 HB3 0.05 -0.04 0.10 -0.04 3.93 4.00 1fl3H1 ARG 32 H -0.10 0.48 -0.38 -0.55 8.46 7.91 1fl3H1 ARG 32 HA -0.19 0.12 0.67 -0.75 4.34 4.19 1fl3H1 ARG 32 HB2 -0.97 0.11 0.05 -0.04 1.90 1.05 1fl3H1 ARG 32 HB3 -0.62 -0.05 0.09 -0.04 1.80 1.19 1fl3H1 ARG 32 HG2 -0.16 -0.00 -0.02 -0.04 1.67 1.45 1fl3H1 ARG 32 HG3 -0.15 -0.07 -0.05 -0.04 1.67 1.36 1fl3H1 ARG 32 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.07 1fl3H1 ARG 32 HD3 -0.12 -0.04 0.04 -0.04 3.22 3.06 1fl3H1 TYR 34 H 0.07 0.50 -0.15 -0.55 8.29 8.16 1fl3H1 TYR 34 HA 0.03 0.20 1.04 -0.75 4.56 5.07 1fl3H1 TYR 34 HB2 0.04 0.04 -0.23 -0.04 3.06 2.87 1fl3H1 TYR 34 HB3 0.03 -0.11 0.06 -0.04 2.98 2.91 1fl3H1 TYR 34 HD2 0.07 0.00 -0.17 -0.04 7.15 7.01 1fl3H1 TYR 34 HE2 0.03 -0.10 -0.14 -0.04 6.85 6.61 1fl3H1 ILE 35 H 0.17 0.12 0.12 -0.55 8.25 8.11 1fl3H1 ILE 35 HA 0.08 0.27 0.75 -0.75 4.18 4.53 1fl3H1 ILE 35 HB 0.03 -0.07 0.19 -0.04 1.89 1.99 1fl3H1 ILE 35 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 1fl3H1 ILE 35 HG13 0.05 -0.05 0.06 -0.04 1.21 1.23 1fl3H1 ILE 35 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 1fl3H1 ILE 35 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1fl3H1 MET 36 H 0.05 0.54 0.25 -0.55 8.47 8.77 1fl3H1 MET 36 HA -0.06 0.15 0.87 -0.75 4.52 4.73 1fl3H1 MET 36 HB2 -0.10 0.00 0.06 -0.04 2.15 2.07 1fl3H1 MET 36 HB3 -0.34 -0.01 0.01 -0.04 2.03 1.65 1fl3H1 MET 36 HG2 0.05 0.21 -0.16 -0.04 2.63 2.68 1fl3H1 MET 36 HG3 -0.35 -0.09 -0.09 -0.04 2.56 2.00 1fl3H1 MET 36 HE3 -0.50 0.02 -0.23 -0.04 2.10 1.36 1fl3H1 SER 37 H -0.14 0.61 0.41 -0.55 8.46 8.79 1fl3H1 SER 37 HA 0.14 0.26 1.16 -0.75 4.49 5.30 1fl3H1 SER 37 HB2 0.08 -0.05 -0.05 -0.04 3.95 3.89 1fl3H1 SER 37 HB3 0.32 0.05 0.08 -0.04 3.93 4.34 1fl3H1 TRP 38 H 0.38 0.64 0.42 -0.55 7.97 8.85 1fl3H1 TRP 38 HA 0.14 0.37 0.98 -0.75 4.62 5.35 1fl3H1 TRP 38 HB2 0.11 -0.07 0.09 -0.04 3.23 3.31 1fl3H1 TRP 38 HB3 0.17 0.03 -0.03 -0.04 3.23 3.37 1fl3H1 TRP 38 HD1 0.06 -0.02 -0.22 -0.04 7.22 7.00 1fl3H1 TRP 38 HE1 0.02 0.09 -0.42 -0.04 10.20 9.85 1fl3H1 TRP 38 HE3 0.17 0.11 -0.28 -0.04 7.59 7.55 1fl3H1 TRP 38 HZ2 -0.01 0.08 -0.54 -0.04 7.44 6.92 1fl3H1 TRP 38 HZ3 0.08 -0.00 -0.30 -0.04 7.13 6.86 1fl3H1 TRP 38 HH2 0.02 0.07 -0.35 -0.04 7.19 6.89 1fl3H1 VAL 39 H 0.37 0.63 0.36 -0.55 8.24 9.05 1fl3H1 VAL 39 HA 0.24 0.09 0.92 -0.75 4.13 4.62 1fl3H1 VAL 39 HB 0.13 0.04 -0.04 -0.04 2.12 2.21 1fl3H1 VAL 39 HG13 0.23 -0.02 -0.29 -0.04 0.97 0.84 1fl3H1 VAL 39 HG23 0.09 0.00 -0.23 -0.04 0.95 0.77 1fl3H1 ARG 40 H 0.04 0.72 0.36 -0.55 8.46 9.03 1fl3H1 ARG 40 HA -0.12 0.29 1.09 -0.75 4.34 4.85 1fl3H1 ARG 40 HB2 -0.71 0.04 -0.11 -0.04 1.90 1.07 1fl3H1 ARG 40 HB3 -0.85 -0.04 -0.21 -0.04 1.80 0.66 1fl3H1 ARG 40 HG2 -0.07 0.03 -0.05 -0.04 1.67 1.53 1fl3H1 ARG 40 HG3 -0.12 -0.05 -0.21 -0.04 1.67 1.25 1fl3H1 ARG 40 HD2 -0.18 0.09 -0.23 -0.04 3.22 2.86 1fl3H1 ARG 40 HD3 -0.16 -0.02 -0.17 -0.04 3.22 2.83 1fl3H1 GLN 41 H -0.09 0.53 0.24 -0.55 8.47 8.60 1fl3H1 GLN 41 HA 0.00 0.21 0.78 -0.75 4.36 4.59 1fl3H1 GLN 41 HB2 0.18 -0.02 -0.08 -0.04 2.15 2.18 1fl3H1 GLN 41 HB3 0.06 -0.07 0.15 -0.04 2.02 2.12 1fl3H1 GLN 41 HG2 0.03 0.00 -0.23 -0.04 2.40 2.16 1fl3H1 GLN 41 HG3 0.01 0.04 -0.28 -0.04 2.39 2.11 1fl3H1 GLN 41 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 1fl3H1 GLN 41 HE22 -0.03 0.18 -0.11 -0.04 7.69 7.69 1fl3H1 ILE 42 H -0.01 0.30 0.11 -0.55 8.25 8.09 1fl3H1 ILE 42 HA -0.01 0.27 0.66 -0.75 4.18 4.34 1fl3H1 ILE 42 HB 0.00 0.00 0.15 -0.04 1.89 2.00 1fl3H1 ILE 42 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 1fl3H1 ILE 42 HG13 0.01 0.24 0.06 -0.04 1.21 1.48 1fl3H1 ILE 42 HG23 0.01 -0.14 -0.02 -0.04 0.93 0.75 1fl3H1 ILE 42 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1fl3H1 PRO 43 HA 0.01 0.09 0.35 -0.51 4.44 4.38 1fl3H1 PRO 43 HB2 0.03 -0.02 0.05 -0.04 2.28 2.30 1fl3H1 PRO 43 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1fl3H1 PRO 43 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1fl3H1 PRO 43 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1fl3H1 PRO 43 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1fl3H1 PRO 43 HD3 0.01 0.26 0.27 -0.04 3.65 4.15 1fl3H1 GLU 44 H 0.01 0.05 -0.45 -0.55 8.60 7.67 1fl3H1 GLU 44 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1fl3H1 GLU 44 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.01 1fl3H1 GLU 44 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1fl3H1 GLU 44 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1fl3H1 GLU 44 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1fl3H1 LYS 45 H 0.01 0.81 -0.40 -0.55 8.42 8.29 1fl3H1 LYS 45 HA 0.00 0.04 0.18 -0.75 4.32 3.78 1fl3H1 LYS 45 HB2 0.00 0.32 -0.13 -0.04 1.87 2.02 1fl3H1 LYS 45 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.81 1fl3H1 LYS 45 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 1fl3H1 LYS 45 HG3 0.00 -0.07 0.04 -0.04 1.46 1.40 1fl3H1 LYS 45 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 1fl3H1 LYS 45 HD3 0.01 0.14 -0.07 -0.04 1.68 1.72 1fl3H1 LYS 45 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1fl3H1 LYS 45 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1fl3H1 ARG 46 H -0.00 0.04 -0.20 -0.55 8.46 7.74 1fl3H1 ARG 46 HA -0.02 0.16 0.85 -0.75 4.34 4.57 1fl3H1 ARG 46 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.86 1fl3H1 ARG 46 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1fl3H1 ARG 46 HG2 0.00 0.14 -0.09 -0.04 1.67 1.68 1fl3H1 ARG 46 HG3 -0.02 -0.05 0.10 -0.04 1.67 1.66 1fl3H1 ARG 46 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1fl3H1 ARG 46 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1fl3H1 LEU 47 H -0.04 0.11 0.15 -0.55 8.37 8.04 1fl3H1 LEU 47 HA -0.01 0.17 0.51 -0.75 4.35 4.26 1fl3H1 LEU 47 HB2 -0.07 -0.03 0.09 -0.04 1.64 1.59 1fl3H1 LEU 47 HB3 -0.04 -0.03 -0.15 -0.04 1.64 1.39 1fl3H1 LEU 47 HG -0.25 -0.01 -0.09 -0.04 1.64 1.25 1fl3H1 LEU 47 HD13 -0.08 0.00 -0.23 -0.04 0.93 0.58 1fl3H1 LEU 47 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.66 1fl3H1 GLU 48 H 0.03 0.58 0.36 -0.55 8.60 9.03 1fl3H1 GLU 48 HA 0.10 0.10 0.91 -0.75 4.29 4.64 1fl3H1 GLU 48 HB2 0.03 0.05 -0.07 -0.04 2.09 2.05 1fl3H1 GLU 48 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 1fl3H1 GLU 48 HG2 0.07 0.14 -0.16 -0.04 2.34 2.36 1fl3H1 GLU 48 HG3 0.07 -0.04 0.05 -0.04 2.34 2.38 1fl3H1 TRP 49 H 0.30 0.14 0.13 -0.55 7.97 7.99 1fl3H1 TRP 49 HA 0.07 0.07 0.66 -0.75 4.62 4.66 1fl3H1 TRP 49 HB2 0.03 0.01 0.06 -0.04 3.23 3.29 1fl3H1 TRP 49 HB3 0.04 -0.03 0.10 -0.04 3.23 3.30 1fl3H1 TRP 49 HD1 0.08 0.08 0.07 -0.04 7.22 7.41 1fl3H1 TRP 49 HE1 0.05 0.07 -0.47 -0.04 10.20 9.82 1fl3H1 TRP 49 HE3 0.05 -0.03 -0.10 -0.04 7.59 7.47 1fl3H1 TRP 49 HZ2 0.05 -0.01 -0.26 -0.04 7.44 7.18 1fl3H1 TRP 49 HZ3 0.07 -0.02 -0.21 -0.04 7.13 6.94 1fl3H1 TRP 49 HH2 0.13 -0.02 -0.27 -0.04 7.19 6.99 1fl3H1 VAL 50 H 0.06 0.48 0.40 -0.55 8.24 8.63 1fl3H1 VAL 50 HA -0.14 0.17 0.92 -0.75 4.13 4.32 1fl3H1 VAL 50 HB 0.26 0.01 -0.11 -0.04 2.12 2.23 1fl3H1 VAL 50 HG13 0.32 -0.00 -0.19 -0.04 0.97 1.05 1fl3H1 VAL 50 HG23 0.17 0.01 -0.27 -0.04 0.95 0.81 1fl3H1 ALA 51 H -0.09 0.34 0.36 -0.55 8.40 8.46 1fl3H1 ALA 51 HA -0.50 0.22 0.58 -0.75 4.34 3.88 1fl3H1 ALA 51 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 1fl3H1 SER 52 H 0.12 0.50 0.37 -0.55 8.46 8.90 1fl3H1 SER 52 HA 0.25 0.36 0.97 -0.75 4.49 5.31 1fl3H1 SER 52 HB2 0.38 -0.07 -0.05 -0.04 3.95 4.17 1fl3H1 SER 52 HB3 0.15 0.01 -0.06 -0.04 3.93 3.99 1fl3H1 ILE 53 H 0.13 0.61 0.30 -0.55 8.25 8.74 1fl3H1 ILE 53 HA 0.19 0.32 0.87 -0.75 4.18 4.81 1fl3H1 ILE 53 HB 0.11 0.01 -0.18 -0.04 1.89 1.79 1fl3H1 ILE 53 HG12 0.10 0.21 -0.20 -0.04 1.49 1.55 1fl3H1 ILE 53 HG13 0.10 0.02 -0.32 -0.04 1.21 0.96 1fl3H1 ILE 53 HG23 0.08 0.00 -0.05 -0.04 0.93 0.92 1fl3H1 ILE 53 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 1fl3H1 SER 54 H 0.21 0.45 0.16 -0.55 8.46 8.73 1fl3H1 SER 54 HA 0.10 0.10 0.60 -0.75 4.49 4.53 1fl3H1 SER 54 HB2 0.09 -0.05 0.16 -0.04 3.95 4.11 1fl3H1 SER 54 HB3 0.19 0.11 0.09 -0.04 3.93 4.29 1fl3H1 SER 55 H 0.06 0.10 -0.00 -0.55 8.46 8.07 1fl3H1 SER 55 HA 0.05 0.25 0.42 -0.75 4.49 4.45 1fl3H1 SER 55 HB2 -0.01 0.17 0.13 -0.04 3.95 4.20 1fl3H1 SER 55 HB3 -0.01 0.00 -0.32 -0.04 3.93 3.56 1fl3H1 GLY 56 H 0.06 -0.06 -0.25 -0.55 8.43 7.64 1fl3H1 GLY 56 HA2 0.04 0.15 0.42 -0.51 4.01 4.11 1fl3H1 GLY 56 HA3 0.05 -0.03 0.26 -0.51 4.01 3.78 1fl3H1 GLY 57 H 0.07 0.35 -0.58 -0.55 8.43 7.73 1fl3H1 GLY 57 HA2 0.07 0.07 0.21 -0.51 4.01 3.85 1fl3H1 GLY 57 HA3 0.05 0.15 0.61 -0.51 4.01 4.32 1fl3H1 ILE 58 H 0.08 -0.07 -0.19 -0.55 8.25 7.52 1fl3H1 ILE 58 HA -0.03 0.13 0.57 -0.75 4.18 4.09 1fl3H1 ILE 58 HB 0.17 -0.12 0.09 -0.04 1.89 1.99 1fl3H1 ILE 58 HG12 0.06 -0.11 -0.09 -0.04 1.49 1.31 1fl3H1 ILE 58 HG13 0.06 0.01 -0.01 -0.04 1.21 1.23 1fl3H1 ILE 58 HG23 -0.31 0.05 -0.07 -0.04 0.93 0.56 1fl3H1 ILE 58 HD13 0.01 0.03 -0.09 -0.04 0.88 0.78 1fl3H1 THR 59 H -0.10 0.14 0.27 -0.55 8.28 8.04 1fl3H1 THR 59 HA 0.01 0.26 0.99 -0.75 4.39 4.89 1fl3H1 THR 59 HB -0.26 0.01 0.14 -0.04 4.32 4.17 1fl3H1 THR 59 HG23 0.07 0.04 0.06 -0.04 1.22 1.35 1fl3H1 TYR 60 H -0.15 0.51 0.43 -0.55 8.29 8.52 1fl3H1 TYR 60 HA 0.03 0.14 0.86 -0.75 4.56 4.84 1fl3H1 TYR 60 HB2 0.40 -0.08 0.04 -0.04 3.06 3.38 1fl3H1 TYR 60 HB3 0.48 -0.01 -0.02 -0.04 2.98 3.39 1fl3H1 TYR 60 HD2 0.11 0.08 -0.16 -0.04 7.15 7.14 1fl3H1 TYR 60 HE2 0.05 -0.04 -0.10 -0.04 6.85 6.73 1fl3H1 TYR 61 H 0.22 0.28 0.19 -0.55 8.29 8.43 1fl3H1 TYR 61 HA -0.54 0.23 0.79 -0.75 4.56 4.29 1fl3H1 TYR 61 HB2 -0.07 -0.07 -0.01 -0.04 3.06 2.87 1fl3H1 TYR 61 HB3 -0.17 0.08 0.02 -0.04 2.98 2.86 1fl3H1 TYR 61 HD2 -0.04 0.04 -0.04 -0.04 7.15 7.06 1fl3H1 TYR 61 HE2 0.03 -0.08 -0.11 -0.04 6.85 6.66 1fl3H1 PRO 62 HA 0.14 0.11 0.65 -0.51 4.44 4.82 1fl3H1 PRO 62 HB2 0.05 -0.07 0.08 -0.04 2.28 2.30 1fl3H1 PRO 62 HB3 0.17 0.05 0.05 -0.04 2.02 2.25 1fl3H1 PRO 62 HG2 -0.17 -0.14 0.02 -0.04 2.03 1.71 1fl3H1 PRO 62 HG3 -0.25 0.36 0.04 -0.04 2.03 2.14 1fl3H1 PRO 62 HD2 -0.42 0.39 0.23 -0.04 3.68 3.84 1fl3H1 PRO 62 HD3 -1.70 0.06 -0.17 -0.04 3.65 1.80 1fl3H1 ASP 63 H 0.05 0.17 0.17 -0.55 8.40 8.24 1fl3H1 ASP 63 HA -0.01 0.08 0.39 -0.75 4.63 4.33 1fl3H1 ASP 63 HB2 0.01 -0.02 0.13 -0.04 2.71 2.80 1fl3H1 ASP 63 HB3 -0.01 0.05 0.04 -0.04 2.70 2.73 1fl3H1 SER 64 H -0.04 0.07 -0.20 -0.55 8.46 7.75 1fl3H1 SER 64 HA -0.08 0.05 0.31 -0.75 4.49 4.02 1fl3H1 SER 64 HB2 -0.08 0.04 0.07 -0.04 3.95 3.94 1fl3H1 SER 64 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.91 1fl3H1 VAL 65 H -0.18 0.29 -0.44 -0.55 8.24 7.36 1fl3H1 VAL 65 HA -0.51 0.19 0.90 -0.75 4.13 3.94 1fl3H1 VAL 65 HB -1.07 -0.09 0.12 -0.04 2.12 1.04 1fl3H1 VAL 65 HG13 -0.45 -0.01 -0.23 -0.04 0.97 0.23 1fl3H1 VAL 65 HG23 -0.11 0.04 -0.05 -0.04 0.95 0.79 1fl3H1 ALA 66 H -0.16 0.19 0.04 -0.55 8.40 7.93 1fl3H1 ALA 66 HA -0.19 0.03 0.30 -0.75 4.34 3.73 1fl3H1 ALA 66 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 1fl3H1 GLY 67 H -0.18 0.05 -0.20 -0.55 8.43 7.55 1fl3H1 GLY 67 HA2 -0.19 0.26 1.01 -0.51 4.01 4.59 1fl3H1 GLY 67 HA3 -0.12 -0.06 0.31 -0.51 4.01 3.63 1fl3H1 ARG 68 H -0.25 0.48 0.08 -0.55 8.46 8.23 1fl3H1 ARG 68 HA -0.04 0.15 0.87 -0.75 4.34 4.56 1fl3H1 ARG 68 HB2 -0.36 -0.01 0.10 -0.04 1.90 1.58 1fl3H1 ARG 68 HB3 0.00 0.31 0.10 -0.04 1.80 2.17 1fl3H1 ARG 68 HG2 -0.09 -0.02 -0.14 -0.04 1.67 1.38 1fl3H1 ARG 68 HG3 -0.19 -0.14 -0.07 -0.04 1.67 1.22 1fl3H1 ARG 68 HD2 -0.08 0.24 0.08 -0.04 3.22 3.42 1fl3H1 ARG 68 HD3 -0.10 -0.09 0.01 -0.04 3.22 3.00 1fl3H1 PHE 69 H -0.16 0.37 0.15 -0.55 8.34 8.15 1fl3H1 PHE 69 HA -0.14 0.36 1.09 -0.75 4.62 5.18 1fl3H1 PHE 69 HB2 -0.14 0.02 0.02 -0.04 3.15 3.01 1fl3H1 PHE 69 HB3 -0.09 -0.03 -0.11 -0.04 3.06 2.79 1fl3H1 PHE 69 HD2 -0.08 0.03 -0.43 -0.04 7.28 6.76 1fl3H1 PHE 69 HE2 0.01 0.04 -0.10 -0.04 7.38 7.29 1fl3H1 PHE 69 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1fl3H1 THR 70 H 0.00 0.62 0.27 -0.55 8.28 8.62 1fl3H1 THR 70 HA 0.11 0.19 0.90 -0.75 4.39 4.83 1fl3H1 THR 70 HB 0.01 -0.08 0.07 -0.04 4.32 4.27 1fl3H1 THR 70 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.07 1fl3H1 ILE 71 H 0.47 0.19 0.11 -0.55 8.25 8.48 1fl3H1 ILE 71 HA 0.20 0.34 1.02 -0.75 4.18 5.00 1fl3H1 ILE 71 HB 0.28 -0.03 -0.04 -0.04 1.89 2.06 1fl3H1 ILE 71 HG12 0.23 -0.04 -0.29 -0.04 1.49 1.35 1fl3H1 ILE 71 HG13 0.50 0.19 0.03 -0.04 1.21 1.89 1fl3H1 ILE 71 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.91 1fl3H1 ILE 71 HD13 0.30 -0.04 -0.35 -0.04 0.88 0.75 1fl3H1 SER 72 H 0.27 0.51 0.29 -0.55 8.46 8.98 1fl3H1 SER 72 HA 0.16 0.17 0.71 -0.75 4.49 4.78 1fl3H1 SER 72 HB2 0.14 0.00 0.06 -0.04 3.95 4.11 1fl3H1 SER 72 HB3 0.13 0.06 -0.29 -0.04 3.93 3.79 1fl3H1 ARG 73 H 0.15 0.25 0.18 -0.55 8.46 8.48 1fl3H1 ARG 73 HA 0.14 0.30 1.08 -0.75 4.34 5.11 1fl3H1 ARG 73 HB2 0.09 0.04 -0.15 -0.04 1.90 1.84 1fl3H1 ARG 73 HB3 0.11 0.02 0.02 -0.04 1.80 1.91 1fl3H1 ARG 73 HG2 0.13 -0.13 -0.44 -0.04 1.67 1.18 1fl3H1 ARG 73 HG3 0.16 0.04 -0.15 -0.04 1.67 1.68 1fl3H1 ARG 73 HD2 0.18 -0.16 -0.42 -0.04 3.22 2.77 1fl3H1 ARG 73 HD3 0.10 0.05 -0.25 -0.04 3.22 3.08 1fl3H1 ASP 74 H 0.13 0.68 0.23 -0.55 8.40 8.89 1fl3H1 ASP 74 HA 0.13 0.17 0.86 -0.75 4.63 5.04 1fl3H1 ASP 74 HB2 0.29 0.12 0.01 -0.04 2.71 3.09 1fl3H1 ASP 74 HB3 0.13 -0.04 0.25 -0.04 2.70 2.99 1fl3H1 ASN 75 H 0.08 0.31 0.02 -0.55 8.53 8.40 1fl3H1 ASN 75 HA 0.08 0.04 0.36 -0.75 4.76 4.48 1fl3H1 ASN 75 HB2 0.05 0.02 0.07 -0.04 2.88 2.97 1fl3H1 ASN 75 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1fl3H1 ASN 75 HD21 0.06 0.10 0.00 -0.04 7.03 7.15 1fl3H1 ASN 75 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 1fl3H1 VAL 76 H 0.05 0.01 -0.29 -0.55 8.24 7.46 1fl3H1 VAL 76 HA 0.02 0.18 0.60 -0.75 4.13 4.18 1fl3H1 VAL 76 HB 0.04 -0.08 0.10 -0.04 2.12 2.14 1fl3H1 VAL 76 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 1fl3H1 VAL 76 HG23 0.03 0.00 0.00 -0.04 0.95 0.95 1fl3H1 ARG 77 H 0.05 0.01 -0.01 -0.55 8.46 7.95 1fl3H1 ARG 77 HA 0.01 0.17 0.57 -0.75 4.34 4.34 1fl3H1 ARG 77 HB2 0.06 -0.09 0.08 -0.04 1.90 1.92 1fl3H1 ARG 77 HB3 0.04 0.05 -0.03 -0.04 1.80 1.81 1fl3H1 ARG 77 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 1fl3H1 ARG 77 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.62 1fl3H1 ARG 77 HD2 0.07 0.02 -0.01 -0.04 3.22 3.25 1fl3H1 ARG 77 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1fl3H1 ASN 78 H 0.04 0.18 -0.37 -0.55 8.53 7.83 1fl3H1 ASN 78 HA 0.05 -0.04 0.29 -0.75 4.76 4.31 1fl3H1 ASN 78 HB2 -0.09 0.05 -0.21 -0.04 2.88 2.59 1fl3H1 ASN 78 HB3 -0.16 0.18 0.32 -0.04 2.79 3.08 1fl3H1 ASN 78 HD21 -0.86 0.21 0.20 -0.04 7.03 6.53 1fl3H1 ASN 78 HD22 -0.46 0.07 0.22 -0.04 7.74 7.52 1fl3H1 ILE 79 H 0.10 0.20 0.16 -0.55 8.25 8.16 1fl3H1 ILE 79 HA 0.14 0.38 1.04 -0.75 4.18 4.98 1fl3H1 ILE 79 HB -0.17 -0.12 0.00 -0.04 1.89 1.56 1fl3H1 ILE 79 HG12 -0.01 0.14 -0.20 -0.04 1.49 1.39 1fl3H1 ILE 79 HG13 0.01 -0.11 -0.62 -0.04 1.21 0.45 1fl3H1 ILE 79 HG23 -0.51 0.03 -0.12 -0.04 0.93 0.29 1fl3H1 ILE 79 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.81 1fl3H1 LEU 80 H 0.01 0.67 0.39 -0.55 8.37 8.90 1fl3H1 LEU 80 HA -0.04 0.15 0.93 -0.75 4.35 4.63 1fl3H1 LEU 80 HB2 -0.57 0.02 0.08 -0.04 1.64 1.13 1fl3H1 LEU 80 HB3 -0.18 -0.02 -0.08 -0.04 1.64 1.32 1fl3H1 LEU 80 HG -0.70 -0.04 -0.09 -0.04 1.64 0.77 1fl3H1 LEU 80 HD13 -0.69 -0.02 -0.18 -0.04 0.93 0.00 1fl3H1 LEU 80 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 1fl3H1 TYR 81 H 0.29 0.71 0.39 -0.55 8.29 9.12 1fl3H1 TYR 81 HA 0.25 0.36 1.16 -0.75 4.56 5.58 1fl3H1 TYR 81 HB2 0.11 -0.04 0.01 -0.04 3.06 3.10 1fl3H1 TYR 81 HB3 0.05 0.01 -0.06 -0.04 2.98 2.93 1fl3H1 TYR 81 HD2 0.08 0.09 -0.18 -0.04 7.15 7.10 1fl3H1 TYR 81 HE2 0.07 -0.03 -0.13 -0.04 6.85 6.71 1fl3H1 LEU 82 H 0.01 0.59 0.17 -0.55 8.37 8.59 1fl3H1 LEU 82 HA -0.21 0.25 0.81 -0.75 4.35 4.45 1fl3H1 LEU 82 HB2 -2.08 -0.03 -0.22 -0.04 1.64 -0.73 1fl3H1 LEU 82 HB3 -1.10 -0.09 0.12 -0.04 1.64 0.53 1fl3H1 LEU 82 HG -1.63 -0.05 -0.15 -0.04 1.64 -0.22 1fl3H1 LEU 82 HD13 -0.84 -0.01 -0.19 -0.04 0.93 -0.14 1fl3H1 LEU 82 HD23 -0.21 0.03 -0.21 -0.04 0.89 0.46 1fl3H1 GLN 83 H -0.09 0.68 0.23 -0.55 8.47 8.74 1fl3H1 GLN 83 HA -0.18 0.12 0.90 -0.75 4.36 4.44 1fl3H1 GLN 83 HB2 -0.09 -0.04 0.06 -0.04 2.15 2.03 1fl3H1 GLN 83 HB3 -0.06 -0.02 0.20 -0.04 2.02 2.10 1fl3H1 GLN 83 HG2 -0.06 -0.03 -0.07 -0.04 2.40 2.19 1fl3H1 GLN 83 HG3 -0.08 0.05 -0.29 -0.04 2.39 2.03 1fl3H1 GLN 83 HE21 -0.09 -0.08 -0.15 -0.04 6.97 6.61 1fl3H1 GLN 83 HE22 -0.09 0.10 -0.23 -0.04 7.69 7.43 1fl3H1 MET 84 H -0.29 0.98 0.47 -0.55 8.47 9.09 1fl3H1 MET 84 HA -0.34 0.17 0.98 -0.75 4.52 4.57 1fl3H1 MET 84 HB2 -0.41 -0.10 0.11 -0.04 2.15 1.71 1fl3H1 MET 84 HB3 -0.67 0.02 -0.04 -0.04 2.03 1.30 1fl3H1 MET 84 HG2 -1.53 -0.01 -0.22 -0.04 2.63 0.83 1fl3H1 MET 84 HG3 -0.72 0.08 -0.23 -0.04 2.56 1.64 1fl3H1 MET 84 HE3 -0.51 0.00 -0.20 -0.04 2.10 1.35 1fl3H1 SER 85 H 0.18 0.48 0.20 -0.55 8.46 8.78 1fl3H1 SER 85 HA -0.02 0.10 0.94 -0.75 4.49 4.76 1fl3H1 SER 85 HB2 0.02 0.19 0.10 -0.04 3.95 4.22 1fl3H1 SER 85 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.89 1fl3H1 SER 86 H 0.00 0.22 0.08 -0.55 8.46 8.22 1fl3H1 SER 86 HA 0.00 0.09 0.36 -0.75 4.49 4.19 1fl3H1 SER 86 HB2 -0.01 0.12 0.04 -0.04 3.95 4.06 1fl3H1 SER 86 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 1fl3H1 LEU 87 H 0.02 0.62 -0.28 -0.55 8.37 8.18 1fl3H1 LEU 87 HA 0.11 0.07 0.30 -0.75 4.35 4.08 1fl3H1 LEU 87 HB2 0.01 -0.00 -0.18 -0.04 1.64 1.42 1fl3H1 LEU 87 HB3 0.03 -0.01 -0.26 -0.04 1.64 1.36 1fl3H1 LEU 87 HG -0.02 0.08 -0.36 -0.04 1.64 1.31 1fl3H1 LEU 87 HD13 -0.09 -0.02 -0.39 -0.04 0.93 0.39 1fl3H1 LEU 87 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 1fl3H1 ARG 88 H 0.08 0.19 0.19 -0.55 8.46 8.37 1fl3H1 ARG 88 HA 0.02 0.15 0.89 -0.75 4.34 4.64 1fl3H1 ARG 88 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 1fl3H1 ARG 88 HB3 0.02 -0.15 0.10 -0.04 1.80 1.73 1fl3H1 ARG 88 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.64 1fl3H1 ARG 88 HG3 0.01 0.07 -0.10 -0.04 1.67 1.60 1fl3H1 ARG 88 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1fl3H1 ARG 88 HD3 -0.02 0.26 0.05 -0.04 3.22 3.47 1fl3H1 SER 89 H 0.03 0.19 0.17 -0.55 8.46 8.30 1fl3H1 SER 89 HA 0.06 0.21 0.48 -0.75 4.49 4.48 1fl3H1 SER 89 HB2 0.05 0.05 0.16 -0.04 3.95 4.18 1fl3H1 SER 89 HB3 0.04 0.03 0.19 -0.04 3.93 4.14 1fl3H1 GLU 90 H 0.04 0.02 -0.35 -0.55 8.60 7.76 1fl3H1 GLU 90 HA 0.04 0.12 0.46 -0.75 4.29 4.16 1fl3H1 GLU 90 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1fl3H1 GLU 90 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1fl3H1 GLU 90 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.15 1fl3H1 GLU 90 HG3 0.02 0.09 -0.27 -0.04 2.34 2.15 1fl3H1 ASP 91 H 0.08 0.58 -0.43 -0.55 8.40 8.09 1fl3H1 ASP 91 HA 0.17 0.12 0.53 -0.75 4.63 4.69 1fl3H1 ASP 91 HB2 0.15 0.10 0.01 -0.04 2.71 2.93 1fl3H1 ASP 91 HB3 0.31 -0.02 0.04 -0.04 2.70 2.99 1fl3H1 THR 92 H 0.09 0.31 -0.35 -0.55 8.28 7.78 1fl3H1 THR 92 HA 0.12 0.13 0.50 -0.75 4.39 4.39 1fl3H1 THR 92 HB 0.07 0.10 0.25 -0.04 4.32 4.70 1fl3H1 THR 92 HG23 0.06 0.01 -0.02 -0.04 1.22 1.22 1fl3H1 ALA 93 H 0.16 0.43 0.43 -0.55 8.40 8.87 1fl3H1 ALA 93 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1fl3H1 ALA 93 HB3 -0.18 0.04 -0.26 -0.04 1.41 0.97 1fl3H1 LEU 94 H -0.10 0.44 0.23 -0.55 8.37 8.40 1fl3H1 LEU 94 HA -0.04 0.12 0.72 -0.75 4.35 4.38 1fl3H1 LEU 94 HB2 -0.09 0.07 0.15 -0.04 1.64 1.73 1fl3H1 LEU 94 HB3 -0.39 -0.03 -0.04 -0.04 1.64 1.14 1fl3H1 LEU 94 HG -0.06 -0.01 -0.09 -0.04 1.64 1.43 1fl3H1 LEU 94 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.74 1fl3H1 LEU 94 HD23 -0.13 -0.01 -0.44 -0.04 0.89 0.27 1fl3H1 TYR 95 H 0.13 0.80 0.33 -0.55 8.29 9.01 1fl3H1 TYR 95 HA 0.07 0.24 1.13 -0.75 4.56 5.25 1fl3H1 TYR 95 HB2 -0.01 0.00 0.13 -0.04 3.06 3.14 1fl3H1 TYR 95 HB3 0.16 -0.01 -0.07 -0.04 2.98 3.02 1fl3H1 TYR 95 HD2 -0.04 0.01 -0.16 -0.04 7.15 6.92 1fl3H1 TYR 95 HE2 -0.00 0.06 -0.08 -0.04 6.85 6.79 1fl3H1 TYR 96 H 0.32 0.83 0.39 -0.55 8.29 9.28 1fl3H1 TYR 96 HA 0.19 0.04 0.99 -0.75 4.56 5.03 1fl3H1 TYR 96 HB2 0.04 -0.01 -0.02 -0.04 3.06 3.03 1fl3H1 TYR 96 HB3 0.08 0.05 -0.12 -0.04 2.98 2.95 1fl3H1 TYR 96 HD2 0.04 -0.03 -0.23 -0.04 7.15 6.89 1fl3H1 TYR 96 HE2 0.00 0.07 -0.23 -0.04 6.85 6.66 1fl3H1 CYS 97 H 0.13 0.04 0.21 -0.55 8.50 8.34 1fl3H1 CYS 97 HA -0.93 0.26 0.76 -0.75 4.58 3.90 1fl3H1 CYS 97 HB2 -0.71 0.03 -0.02 -0.04 2.97 2.24 1fl3H1 CYS 97 HB3 -0.15 -0.14 0.08 -0.04 2.97 2.72 1fl3H1 ALA 98 H -0.31 0.65 0.34 -0.55 8.40 8.54 1fl3H1 ALA 98 HA 0.04 0.15 0.76 -0.75 4.34 4.54 1fl3H1 ALA 98 HB3 0.15 0.00 -0.21 -0.04 1.41 1.30 1fl3H1 ARG 99 H 0.06 0.69 0.21 -0.55 8.46 8.86 1fl3H1 ARG 99 HA -0.06 0.11 0.76 -0.75 4.34 4.40 1fl3H1 ARG 99 HB2 -0.05 -0.05 -0.03 -0.04 1.90 1.73 1fl3H1 ARG 99 HB3 -0.02 0.07 0.21 -0.04 1.80 2.02 1fl3H1 ARG 99 HG2 -0.32 -0.03 -0.07 -0.04 1.67 1.21 1fl3H1 ARG 99 HG3 -0.52 -0.02 -0.09 -0.04 1.67 0.99 1fl3H1 ARG 99 HD2 -0.20 -0.15 -0.26 -0.04 3.22 2.57 1fl3H1 ARG 99 HD3 -0.89 -0.06 -0.11 -0.04 3.22 2.12 1fl3H1 GLY 100 H -0.01 0.24 0.02 -0.55 8.43 8.14 1fl3H1 GLY 100 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 1fl3H1 GLY 100 HA3 0.00 -0.01 0.20 -0.51 4.01 3.70 1fl3H1 GLN 101 H -0.03 0.02 -0.17 -0.55 8.47 7.75 1fl3H1 GLN 101 HA -0.01 0.07 0.41 -0.75 4.36 4.07 1fl3H1 GLN 101 HB2 0.05 0.03 -0.06 -0.04 2.15 2.13 1fl3H1 GLN 101 HB3 0.04 -0.01 0.04 -0.04 2.02 2.06 1fl3H1 GLN 101 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 1fl3H1 GLN 101 HG3 0.05 0.01 0.09 -0.04 2.39 2.50 1fl3H1 GLN 101 HE21 0.07 0.03 0.05 -0.04 6.97 7.07 1fl3H1 GLN 101 HE22 0.04 0.03 0.03 -0.04 7.69 7.74 1fl3H1 GLY 102 H -0.01 0.06 0.10 -0.55 8.43 8.04 1fl3H1 GLY 102 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1fl3H1 GLY 102 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1fl3H1 ARG 103 H -0.05 0.11 0.17 -0.55 8.46 8.13 1fl3H1 ARG 103 HA -0.13 0.11 0.74 -0.75 4.34 4.31 1fl3H1 ARG 103 HB2 -0.10 -0.08 0.08 -0.04 1.90 1.75 1fl3H1 ARG 103 HB3 -0.12 -0.03 0.17 -0.04 1.80 1.78 1fl3H1 ARG 103 HG2 -0.28 0.02 0.02 -0.04 1.67 1.39 1fl3H1 ARG 103 HG3 -0.22 -0.07 0.01 -0.04 1.67 1.34 1fl3H1 ARG 103 HD2 -0.78 -0.10 -0.08 -0.04 3.22 2.22 1fl3H1 ARG 103 HD3 -0.76 0.12 -0.66 -0.04 3.22 1.88 1fl3H1 PRO 104 HA -0.04 0.29 0.45 -0.51 4.44 4.63 1fl3H1 PRO 104 HB2 0.07 -0.05 -0.04 -0.04 2.28 2.21 1fl3H1 PRO 104 HB3 0.22 -0.05 -0.02 -0.04 2.02 2.13 1fl3H1 PRO 104 HG2 0.06 -0.05 0.03 -0.04 2.03 2.02 1fl3H1 PRO 104 HG3 0.02 0.18 -0.04 -0.04 2.03 2.14 1fl3H1 PRO 104 HD2 -0.12 -0.01 0.19 -0.04 3.68 3.70 1fl3H1 PRO 104 HD3 -0.07 0.53 0.25 -0.04 3.65 4.32 1fl3H1 TYR 105 H 0.04 0.40 0.23 -0.55 8.29 8.41 1fl3H1 TYR 105 HA -0.53 0.17 0.76 -0.75 4.56 4.20 1fl3H1 TYR 105 HB2 -0.15 -0.02 0.08 -0.04 3.06 2.93 1fl3H1 TYR 105 HB3 -0.14 -0.07 -0.11 -0.04 2.98 2.61 1fl3H1 TYR 105 HD2 -0.23 0.00 -0.02 -0.04 7.15 6.87 1fl3H1 TYR 105 HE2 -0.14 -0.01 -0.01 -0.04 6.85 6.65 1fl3H1 TRP 106 H -0.44 0.38 0.21 -0.55 7.97 7.59 1fl3H1 TRP 106 HA 0.01 0.27 0.85 -0.75 4.62 4.99 1fl3H1 TRP 106 HB2 -0.06 -0.02 0.03 -0.04 3.23 3.14 1fl3H1 TRP 106 HB3 -0.07 -0.02 -0.17 -0.04 3.23 2.93 1fl3H1 TRP 106 HD1 -0.06 0.31 -0.23 -0.04 7.22 7.20 1fl3H1 TRP 106 HE1 -0.09 0.00 -0.06 -0.04 10.20 10.01 1fl3H1 TRP 106 HE3 -0.09 -0.03 -0.37 -0.04 7.59 7.06 1fl3H1 TRP 106 HZ2 -0.09 -0.00 -0.06 -0.04 7.44 7.25 1fl3H1 TRP 106 HZ3 -0.11 0.00 -0.15 -0.04 7.13 6.84 1fl3H1 TRP 106 HH2 -0.10 -0.00 -0.07 -0.04 7.19 6.98 1fl3H1 GLY 107 H 0.32 0.17 0.21 -0.55 8.43 8.59 1fl3H1 GLY 107 HA2 0.16 0.23 0.72 -0.51 4.01 4.61 1fl3H1 GLY 107 HA3 0.19 -0.11 0.37 -0.51 4.01 3.95 1fl3H1 GLN 108 H 0.17 0.15 0.27 -0.55 8.47 8.51 1fl3H1 GLN 108 HA 0.28 0.15 0.56 -0.75 4.36 4.60 1fl3H1 GLN 108 HB2 0.10 -0.04 0.20 -0.04 2.15 2.38 1fl3H1 GLN 108 HB3 0.10 0.05 0.11 -0.04 2.02 2.25 1fl3H1 GLN 108 HG2 0.11 -0.02 0.09 -0.04 2.40 2.54 1fl3H1 GLN 108 HG3 0.08 0.00 0.09 -0.04 2.39 2.51 1fl3H1 GLN 108 HE21 0.11 -0.00 0.02 -0.04 6.97 7.05 1fl3H1 GLN 108 HE22 0.12 0.01 -0.01 -0.04 7.69 7.76 1fl3H1 GLY 109 H 0.17 -0.16 -0.12 -0.55 8.43 7.77 1fl3H1 GLY 109 HA2 -0.15 0.13 0.32 -0.51 4.01 3.80 1fl3H1 GLY 109 HA3 -0.47 0.17 0.47 -0.51 4.01 3.67 1fl3H1 THR 110 H -0.02 0.47 0.25 -0.55 8.28 8.43 1fl3H1 THR 110 HA 0.00 0.17 0.79 -0.75 4.39 4.61 1fl3H1 THR 110 HB 0.08 0.02 -0.28 -0.04 4.32 4.10 1fl3H1 THR 110 HG23 0.09 0.05 -0.07 -0.04 1.22 1.25 1fl3H1 SER 111 H -0.01 0.17 0.11 -0.55 8.46 8.19 1fl3H1 SER 111 HA 0.03 0.23 0.91 -0.75 4.49 4.90 1fl3H1 SER 111 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1fl3H1 SER 111 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.90 1fl3H1 VAL 112 H 0.11 0.88 0.44 -0.55 8.24 9.12 1fl3H1 VAL 112 HA -0.02 0.08 1.05 -0.75 4.13 4.49 1fl3H1 VAL 112 HB 0.15 0.06 0.18 -0.04 2.12 2.46 1fl3H1 VAL 112 HG13 -0.09 -0.00 -0.26 -0.04 0.97 0.58 1fl3H1 VAL 112 HG23 -0.26 -0.01 -0.16 -0.04 0.95 0.48 1fl3H1 THR 113 H 0.01 0.61 0.16 -0.55 8.28 8.50 1fl3H1 THR 113 HA 0.05 0.14 0.99 -0.75 4.39 4.82 1fl3H1 THR 113 HB 0.04 -0.02 0.06 -0.04 4.32 4.35 1fl3H1 THR 113 HG23 0.10 -0.01 -0.21 -0.04 1.22 1.06 1fl3H1 VAL 114 H 0.07 0.19 0.03 -0.55 8.24 7.97 1fl3H1 VAL 114 HA 0.04 0.49 0.74 -0.75 4.13 4.65 1fl3H1 VAL 114 HB 0.06 -0.08 -0.01 -0.04 2.12 2.05 1fl3H1 VAL 114 HG13 0.03 -0.03 -0.63 -0.04 0.97 0.30 1fl3H1 VAL 114 HG23 0.04 0.02 -0.33 -0.04 0.95 0.64 1fl3H1 SER 115 H 0.07 0.58 0.21 -0.55 8.46 8.78 1fl3H1 SER 115 HA 0.06 0.08 0.81 -0.75 4.49 4.68 1fl3H1 SER 115 HB2 0.24 0.02 -0.30 -0.04 3.95 3.87 1fl3H1 SER 115 HB3 0.25 0.08 -0.15 -0.04 3.93 4.07 1fl3H1 ALA 116 H -0.02 0.03 0.20 -0.55 8.40 8.07 1fl3H1 ALA 116 HA -0.01 0.17 0.80 -0.75 4.34 4.55 1fl3H1 ALA 116 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1fl3H1 ALA 117 H -0.17 -0.11 0.10 -0.55 8.40 7.68 1fl3H1 ALA 117 HA -0.20 0.04 0.34 -0.75 4.34 3.76 1fl3H1 ALA 117 HB3 -0.79 0.01 0.04 -0.04 1.41 0.63 1fl3H1 LYS 118 H -0.15 0.13 0.16 -0.55 8.42 8.00 1fl3H1 LYS 118 HA 0.03 0.18 0.97 -0.75 4.32 4.74 1fl3H1 LYS 118 HB2 0.03 0.07 0.06 -0.04 1.87 1.98 1fl3H1 LYS 118 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1fl3H1 LYS 118 HG2 -0.05 -0.11 0.13 -0.04 1.46 1.39 1fl3H1 LYS 118 HG3 -0.00 0.09 0.01 -0.04 1.46 1.51 1fl3H1 LYS 118 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1fl3H1 LYS 118 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1fl3H1 LYS 118 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1fl3H1 LYS 118 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1fl3H1 THR 119 H 0.13 0.10 0.15 -0.55 8.28 8.11 1fl3H1 THR 119 HA 0.32 -0.05 0.39 -0.75 4.39 4.29 1fl3H1 THR 119 HB 0.10 -0.04 0.16 -0.04 4.32 4.50 1fl3H1 THR 119 HG23 0.16 0.04 -0.13 -0.04 1.22 1.25 1fl3H1 THR 120 H 0.30 0.04 0.22 -0.55 8.28 8.29 1fl3H1 THR 120 HA 0.11 0.20 0.84 -0.75 4.39 4.78 1fl3H1 THR 120 HB 0.15 -0.18 0.19 -0.04 4.32 4.44 1fl3H1 THR 120 HG23 0.06 0.07 0.06 -0.04 1.22 1.37 1fl3H1 PRO 121 HA 0.02 0.05 0.46 -0.51 4.44 4.47 1fl3H1 PRO 121 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1fl3H1 PRO 121 HB3 0.08 -0.02 0.10 -0.04 2.02 2.14 1fl3H1 PRO 121 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1fl3H1 PRO 121 HG3 0.04 0.01 0.06 -0.04 2.03 2.09 1fl3H1 PRO 121 HD2 0.06 0.11 0.23 -0.04 3.68 4.04 1fl3H1 PRO 121 HD3 0.09 0.12 0.11 -0.04 3.65 3.92 1fl3H1 PRO 122 HA 0.02 0.26 0.42 -0.51 4.44 4.63 1fl3H1 PRO 122 HB2 -0.26 -0.01 -0.17 -0.04 2.28 1.79 1fl3H1 PRO 122 HB3 -0.55 0.04 -0.10 -0.04 2.02 1.36 1fl3H1 PRO 122 HG2 -0.17 -0.03 -0.06 -0.04 2.03 1.73 1fl3H1 PRO 122 HG3 -0.32 0.01 -0.15 -0.04 2.03 1.54 1fl3H1 PRO 122 HD2 -0.09 0.01 0.14 -0.04 3.68 3.71 1fl3H1 PRO 122 HD3 -0.65 0.16 0.09 -0.04 3.65 3.20 1fl3H1 SER 123 H -0.05 0.77 0.31 -0.55 8.46 8.94 1fl3H1 SER 123 HA -0.17 0.10 0.80 -0.75 4.49 4.47 1fl3H1 SER 123 HB2 -0.14 -0.02 0.11 -0.04 3.95 3.87 1fl3H1 SER 123 HB3 -0.39 -0.02 -0.02 -0.04 3.93 3.45 1fl3H1 VAL 124 H -0.29 0.18 0.12 -0.55 8.24 7.71 1fl3H1 VAL 124 HA -0.27 0.39 1.09 -0.75 4.13 4.58 1fl3H1 VAL 124 HB -0.15 -0.02 0.00 -0.04 2.12 1.91 1fl3H1 VAL 124 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.51 1fl3H1 VAL 124 HG23 -0.16 0.01 -0.25 -0.04 0.95 0.51 1fl3H1 TYR 125 H -0.07 0.64 0.29 -0.55 8.29 8.60 1fl3H1 TYR 125 HA 0.02 0.21 0.95 -0.75 4.56 4.99 1fl3H1 TYR 125 HB2 0.04 -0.06 0.11 -0.04 3.06 3.11 1fl3H1 TYR 125 HB3 0.03 0.05 -0.01 -0.04 2.98 3.02 1fl3H1 TYR 125 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 1fl3H1 TYR 125 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1fl3H1 PRO 126 HA 0.12 0.09 0.64 -0.51 4.44 4.78 1fl3H1 PRO 126 HB2 0.13 -0.04 -0.00 -0.04 2.28 2.33 1fl3H1 PRO 126 HB3 0.09 0.01 0.01 -0.04 2.02 2.08 1fl3H1 PRO 126 HG2 0.11 0.02 0.17 -0.04 2.03 2.29 1fl3H1 PRO 126 HG3 0.09 0.04 0.10 -0.04 2.03 2.22 1fl3H1 PRO 126 HD2 0.18 0.11 0.26 -0.04 3.68 4.19 1fl3H1 PRO 126 HD3 0.09 0.16 0.11 -0.04 3.65 3.97 1fl3H1 ALA 127 H 0.17 0.89 0.42 -0.55 8.40 9.32 1fl3H1 ALA 127 HA 0.11 0.14 0.85 -0.75 4.34 4.69 1fl3H1 ALA 127 HB3 0.12 -0.03 -0.06 -0.04 1.41 1.40 1fl3H1 ALA 128 H 0.12 0.30 0.12 -0.55 8.40 8.40 1fl3H1 ALA 128 HA 0.14 0.20 0.87 -0.75 4.34 4.79 1fl3H1 ALA 128 HB3 0.27 -0.02 -0.06 -0.04 1.41 1.56 1fl3H1 PRO 129 HA 0.10 0.10 0.42 -0.51 4.44 4.54 1fl3H1 PRO 129 HB2 0.16 0.03 -0.00 -0.04 2.28 2.42 1fl3H1 PRO 129 HB3 0.13 0.07 0.07 -0.04 2.02 2.25 1fl3H1 PRO 129 HG2 0.47 -0.12 0.15 -0.04 2.03 2.49 1fl3H1 PRO 129 HG3 0.47 0.06 0.08 -0.04 2.03 2.60 1fl3H1 PRO 129 HD2 0.46 0.05 0.18 -0.04 3.68 4.33 1fl3H1 PRO 129 HD3 0.11 0.25 0.15 -0.04 3.65 4.12 1fl3H1 GLY 130 H 0.17 0.16 0.05 -0.55 8.43 8.25 1fl3H1 GLY 130 HA2 0.05 0.00 0.26 -0.51 4.01 3.81 1fl3H1 GLY 130 HA3 0.05 0.22 0.91 -0.51 4.01 4.68 1fl3H1 CYS 131 H 0.03 0.30 0.10 -0.55 8.50 8.38 1fl3H1 CYS 131 HA 0.02 0.12 0.90 -0.75 4.58 4.87 1fl3H1 CYS 131 HB2 0.01 0.01 0.05 -0.04 2.97 2.99 1fl3H1 CYS 131 HB3 0.00 0.01 -0.10 -0.04 2.97 2.84 1fl3H1 GLY 132 H 0.03 0.10 0.13 -0.55 8.43 8.15 1fl3H1 GLY 132 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 1fl3H1 GLY 132 HA3 0.02 0.24 0.90 -0.51 4.01 4.65 1fl3H1 ASP 133 H 0.04 0.08 0.06 -0.55 8.40 8.03 1fl3H1 ASP 133 HA 0.02 0.16 0.64 -0.75 4.63 4.70 1fl3H1 ASP 133 HB2 0.04 0.02 -0.15 -0.04 2.71 2.58 1fl3H1 ASP 133 HB3 0.03 -0.08 0.11 -0.04 2.70 2.72 1fl3H1 THR 134 H 0.03 0.13 0.11 -0.55 8.28 8.00 1fl3H1 THR 134 HA 0.03 0.02 0.40 -0.75 4.39 4.09 1fl3H1 THR 134 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1fl3H1 THR 134 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1fl3H1 THR 135 H 0.05 0.16 0.09 -0.55 8.28 8.02 1fl3H1 THR 135 HA 0.10 0.16 0.84 -0.75 4.39 4.74 1fl3H1 THR 135 HB 0.08 -0.02 0.22 -0.04 4.32 4.56 1fl3H1 THR 135 HG23 0.22 -0.01 -0.01 -0.04 1.22 1.39 1fl3H1 GLY 136 H 0.05 0.25 -0.07 -0.55 8.43 8.11 1fl3H1 GLY 136 HA2 0.05 0.19 0.76 -0.51 4.01 4.51 1fl3H1 GLY 136 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 1fl3H1 SER 137 H 0.02 0.14 0.12 -0.55 8.46 8.19 1fl3H1 SER 137 HA 0.01 -0.22 0.46 -0.75 4.49 3.99 1fl3H1 SER 137 HB2 0.01 0.02 0.16 -0.04 3.95 4.09 1fl3H1 SER 137 HB3 0.00 0.05 0.15 -0.04 3.93 4.10 1fl3H1 SER 138 H -0.02 -0.60 0.42 -0.55 8.46 7.72 1fl3H1 SER 138 HA -0.07 0.19 -0.02 -0.75 4.49 3.83 1fl3H1 SER 138 HB2 -0.03 0.25 0.10 -0.04 3.95 4.23 1fl3H1 SER 138 HB3 -0.06 0.02 -0.08 -0.04 3.93 3.76 1fl3H1 VAL 139 H -0.14 0.46 0.30 -0.55 8.24 8.31 1fl3H1 VAL 139 HA -0.09 0.16 0.86 -0.75 4.13 4.31 1fl3H1 VAL 139 HB -0.06 0.00 0.06 -0.04 2.12 2.08 1fl3H1 VAL 139 HG13 -0.59 -0.00 0.02 -0.04 0.97 0.36 1fl3H1 VAL 139 HG23 -0.23 0.02 -0.07 -0.04 0.95 0.63 1fl3H1 THR 140 H -0.11 0.16 0.16 -0.55 8.28 7.94 1fl3H1 THR 140 HA -0.19 0.25 0.98 -0.75 4.39 4.68 1fl3H1 THR 140 HB -0.06 0.05 -0.03 -0.04 4.32 4.24 1fl3H1 THR 140 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 1fl3H1 LEU 141 H -0.28 0.70 0.45 -0.55 8.37 8.69 1fl3H1 LEU 141 HA -0.07 0.23 0.96 -0.75 4.35 4.72 1fl3H1 LEU 141 HB2 -0.27 -0.01 0.08 -0.04 1.64 1.40 1fl3H1 LEU 141 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 1fl3H1 LEU 141 HG -0.62 -0.01 -0.20 -0.04 1.64 0.78 1fl3H1 LEU 141 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.36 1fl3H1 LEU 141 HD23 -0.28 0.01 0.03 -0.04 0.89 0.61 1fl3H1 GLY 142 H 0.18 0.51 0.37 -0.55 8.43 8.95 1fl3H1 GLY 142 HA2 0.51 0.09 0.68 -0.51 4.01 4.78 1fl3H1 GLY 142 HA3 0.22 0.05 0.45 -0.51 4.01 4.22 1fl3H1 CYS 143 H 0.41 0.59 0.37 -0.55 8.50 9.32 1fl3H1 CYS 143 HA 0.13 0.17 0.99 -0.75 4.58 5.12 1fl3H1 CYS 143 HB2 -0.12 -0.03 0.01 -0.04 2.97 2.80 1fl3H1 CYS 143 HB3 -0.08 0.04 -0.15 -0.04 2.97 2.73 1fl3H1 LEU 144 H 0.12 0.70 0.29 -0.55 8.37 8.93 1fl3H1 LEU 144 HA 0.12 0.17 1.02 -0.75 4.35 4.90 1fl3H1 LEU 144 HB2 0.14 -0.02 0.01 -0.04 1.64 1.73 1fl3H1 LEU 144 HB3 0.23 0.00 0.19 -0.04 1.64 2.02 1fl3H1 LEU 144 HG 0.20 0.01 -0.37 -0.04 1.64 1.44 1fl3H1 LEU 144 HD13 0.11 0.04 -0.08 -0.04 0.93 0.96 1fl3H1 LEU 144 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1fl3H1 VAL 145 H 0.08 0.72 0.37 -0.55 8.24 8.86 1fl3H1 VAL 145 HA -0.08 0.23 0.85 -0.75 4.13 4.37 1fl3H1 VAL 145 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 1fl3H1 VAL 145 HG13 -0.30 -0.00 -0.23 -0.04 0.97 0.40 1fl3H1 VAL 145 HG23 -0.10 -0.01 -0.23 -0.04 0.95 0.56 1fl3H1 LYS 146 H -0.03 0.76 0.38 -0.55 8.42 8.97 1fl3H1 LYS 146 HA 0.18 0.19 1.12 -0.75 4.32 5.06 1fl3H1 LYS 146 HB2 0.18 -0.03 -0.24 -0.04 1.87 1.73 1fl3H1 LYS 146 HB3 0.17 0.00 -0.01 -0.04 1.79 1.91 1fl3H1 LYS 146 HG2 0.11 0.02 -0.01 -0.04 1.46 1.54 1fl3H1 LYS 146 HG3 0.11 0.01 0.06 -0.04 1.46 1.60 1fl3H1 LYS 146 HD2 0.18 -0.01 -0.09 -0.04 1.69 1.72 1fl3H1 LYS 146 HD3 0.21 -0.01 -0.07 -0.04 1.68 1.77 1fl3H1 LYS 146 HE2 0.07 0.00 -0.05 -0.04 2.99 2.98 1fl3H1 LYS 146 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 1fl3H1 GLY 147 H 0.09 0.18 0.09 -0.55 8.43 8.24 1fl3H1 GLY 147 HA2 0.04 0.00 0.24 -0.51 4.01 3.78 1fl3H1 GLY 147 HA3 0.07 -0.00 0.32 -0.51 4.01 3.89 1fl3H1 TYR 148 H 0.09 0.33 -0.13 -0.55 8.29 8.03 1fl3H1 TYR 148 HA -0.01 0.35 0.65 -0.75 4.56 4.79 1fl3H1 TYR 148 HB2 -0.53 0.08 -0.13 -0.04 3.06 2.45 1fl3H1 TYR 148 HB3 -0.24 -0.12 -0.31 -0.04 2.98 2.27 1fl3H1 TYR 148 HD2 -0.07 0.05 -0.42 -0.04 7.15 6.67 1fl3H1 TYR 148 HE2 -0.01 0.11 -0.27 -0.04 6.85 6.64 1fl3H1 PHE 149 H 0.29 0.17 0.15 -0.55 8.34 8.39 1fl3H1 PHE 149 HA 0.07 0.09 0.90 -0.75 4.62 4.93 1fl3H1 PHE 149 HB2 0.05 0.07 0.00 -0.04 3.15 3.23 1fl3H1 PHE 149 HB3 0.11 -0.07 0.13 -0.04 3.06 3.19 1fl3H1 PHE 149 HD2 0.06 0.04 -0.15 -0.04 7.28 7.18 1fl3H1 PHE 149 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.25 1fl3H1 PHE 149 HZ 0.07 -0.05 -0.12 -0.04 7.32 7.19 1fl3H1 PRO 150 HA -0.56 -0.06 0.33 -0.51 4.44 3.64 1fl3H1 PRO 150 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 1fl3H1 PRO 150 HB3 -0.08 -0.00 0.08 -0.04 2.02 1.98 1fl3H1 PRO 150 HG2 0.41 0.09 -0.04 -0.04 2.03 2.45 1fl3H1 PRO 150 HG3 0.10 0.08 0.04 -0.04 2.03 2.22 1fl3H1 PRO 150 HD2 0.39 -0.12 0.21 -0.04 3.68 4.12 1fl3H1 PRO 150 HD3 0.38 0.11 0.11 -0.04 3.65 4.22 1fl3H1 GLU 151 H -0.44 -0.03 0.16 -0.55 8.60 7.74 1fl3H1 GLU 151 HA -0.30 0.11 0.22 -0.75 4.29 3.57 1fl3H1 GLU 151 HB2 -1.15 -0.01 0.09 -0.04 2.09 0.98 1fl3H1 GLU 151 HB3 -0.36 -0.03 0.02 -0.04 1.99 1.57 1fl3H1 GLU 151 HG2 -0.24 -0.03 -0.16 -0.04 2.34 1.87 1fl3H1 GLU 151 HG3 -0.73 -0.00 -0.00 -0.04 2.34 1.56 1fl3H1 PRO 152 HA -0.01 0.03 0.46 -0.51 4.44 4.41 1fl3H1 PRO 152 HB2 -0.04 0.01 -0.01 -0.04 2.28 2.19 1fl3H1 PRO 152 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.96 1fl3H1 PRO 152 HG2 -0.09 0.02 -0.04 -0.04 2.03 1.88 1fl3H1 PRO 152 HG3 -0.08 -0.02 -0.04 -0.04 2.03 1.86 1fl3H1 PRO 152 HD2 -0.12 -0.12 -0.58 -0.04 3.68 2.82 1fl3H1 PRO 152 HD3 -0.11 0.06 -0.03 -0.04 3.65 3.53 1fl3H1 VAL 153 H 0.02 0.25 0.33 -0.55 8.24 8.28 1fl3H1 VAL 153 HA 0.01 0.23 0.89 -0.75 4.13 4.50 1fl3H1 VAL 153 HB -0.25 0.10 -0.25 -0.04 2.12 1.68 1fl3H1 VAL 153 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.62 1fl3H1 VAL 153 HG23 -0.30 -0.04 -0.20 -0.04 0.95 0.36 1fl3H1 THR 154 H -0.06 0.73 0.34 -0.55 8.28 8.74 1fl3H1 THR 154 HA -0.03 0.19 1.09 -0.75 4.39 4.89 1fl3H1 THR 154 HB -0.04 -0.07 0.12 -0.04 4.32 4.30 1fl3H1 THR 154 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 1fl3H1 VAL 155 H -0.02 0.21 0.14 -0.55 8.24 8.02 1fl3H1 VAL 155 HA -0.15 0.32 0.95 -0.75 4.13 4.50 1fl3H1 VAL 155 HB 0.04 -0.01 0.03 -0.04 2.12 2.13 1fl3H1 VAL 155 HG13 -0.24 -0.02 -0.23 -0.04 0.97 0.44 1fl3H1 VAL 155 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 1fl3H1 THR 156 H -0.24 0.49 0.30 -0.55 8.28 8.27 1fl3H1 THR 156 HA 0.04 0.18 0.88 -0.75 4.39 4.74 1fl3H1 THR 156 HB -0.07 -0.04 0.04 -0.04 4.32 4.21 1fl3H1 THR 156 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1fl3H1 TRP 157 H 0.28 0.24 0.08 -0.55 7.97 8.02 1fl3H1 TRP 157 HA -0.01 0.35 1.17 -0.75 4.62 5.38 1fl3H1 TRP 157 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.17 1fl3H1 TRP 157 HB3 -0.02 0.07 -0.06 -0.04 3.23 3.18 1fl3H1 TRP 157 HD1 -0.02 0.02 -0.20 -0.04 7.22 6.98 1fl3H1 TRP 157 HE1 -0.01 0.00 -0.29 -0.04 10.20 9.87 1fl3H1 TRP 157 HE3 -0.02 0.04 -0.27 -0.04 7.59 7.30 1fl3H1 TRP 157 HZ2 0.02 0.16 -0.24 -0.04 7.44 7.34 1fl3H1 TRP 157 HZ3 -0.01 -0.01 -0.28 -0.04 7.13 6.78 1fl3H1 TRP 157 HH2 0.01 -0.12 -0.29 -0.04 7.19 6.74 1fl3H1 ASN 158 H 0.07 0.44 0.18 -0.55 8.53 8.67 1fl3H1 ASN 158 HA 0.05 0.02 0.28 -0.75 4.76 4.35 1fl3H1 ASN 158 HB2 0.11 0.12 -0.09 -0.04 2.88 2.98 1fl3H1 ASN 158 HB3 0.06 0.04 0.20 -0.04 2.79 3.06 1fl3H1 ASN 158 HD21 0.16 -0.24 0.23 -0.04 7.03 7.15 1fl3H1 ASN 158 HD22 0.15 0.08 -0.04 -0.04 7.74 7.89 1fl3H1 SER 159 H 0.05 -0.07 -0.84 -0.55 8.46 7.05 1fl3H1 SER 159 HA 0.04 -0.06 0.19 -0.75 4.49 3.91 1fl3H1 SER 159 HB2 0.02 -0.00 0.16 -0.04 3.95 4.08 1fl3H1 SER 159 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.81 1fl3H1 GLY 160 H 0.08 0.56 -0.39 -0.55 8.43 8.14 1fl3H1 GLY 160 HA2 0.03 -0.04 0.49 -0.51 4.01 3.98 1fl3H1 GLY 160 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 1fl3H1 GLY 161 H 0.02 0.20 0.05 -0.55 8.43 8.15 1fl3H1 GLY 161 HA2 -0.04 -0.00 0.42 -0.51 4.01 3.88 1fl3H1 GLY 161 HA3 -0.03 0.12 0.42 -0.51 4.01 4.01 1fl3H1 SER 164 H -0.07 0.10 0.21 -0.55 8.46 8.14 1fl3H1 SER 164 HA -0.06 0.26 1.01 -0.75 4.49 4.95 1fl3H1 SER 164 HB2 -0.04 0.01 0.04 -0.04 3.95 3.92 1fl3H1 SER 164 HB3 -0.06 -0.00 0.09 -0.04 3.93 3.92 1fl3H1 SER 165 H -0.15 0.01 0.13 -0.55 8.46 7.91 1fl3H1 SER 165 HA -0.24 0.14 0.47 -0.75 4.49 4.10 1fl3H1 SER 165 HB2 -0.15 -0.02 0.20 -0.04 3.95 3.94 1fl3H1 SER 165 HB3 -0.22 0.04 0.24 -0.04 3.93 3.95 1fl3H1 VAL 166 H -0.22 0.32 -1.29 -0.55 8.24 6.50 1fl3H1 VAL 166 HA -0.38 0.29 0.84 -0.75 4.13 4.12 1fl3H1 VAL 166 HB -0.08 0.05 -0.02 -0.04 2.12 2.03 1fl3H1 VAL 166 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1fl3H1 VAL 166 HG23 -0.23 -0.05 -0.26 -0.04 0.95 0.37 1fl3H1 HIS 167 H -0.10 0.56 0.25 -0.55 8.41 8.57 1fl3H1 HIS 167 HA -0.22 0.15 0.80 -0.75 4.63 4.60 1fl3H1 HIS 167 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 1fl3H1 HIS 167 HB3 -0.52 -0.02 0.01 -0.04 3.20 2.62 1fl3H1 HIS 167 HD2 -0.14 0.06 0.15 -0.04 6.97 7.00 1fl3H1 HIS 167 HE1 -0.03 -0.04 -0.07 -0.04 7.75 7.56 1fl3H1 THR 168 H -0.10 0.23 0.09 -0.55 8.28 7.95 1fl3H1 THR 168 HA 0.02 0.16 1.11 -0.75 4.39 4.92 1fl3H1 THR 168 HB 0.00 -0.00 0.16 -0.04 4.32 4.43 1fl3H1 THR 168 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 1fl3H1 PHE 169 H 0.20 0.45 0.31 -0.55 8.34 8.75 1fl3H1 PHE 169 HA 0.04 0.12 0.66 -0.75 4.62 4.68 1fl3H1 PHE 169 HB2 0.06 -0.07 0.15 -0.04 3.15 3.25 1fl3H1 PHE 169 HB3 0.04 0.05 0.10 -0.04 3.06 3.21 1fl3H1 PHE 169 HD2 0.04 0.09 -0.04 -0.04 7.28 7.33 1fl3H1 PHE 169 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.25 1fl3H1 PHE 169 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1fl3H1 PRO 170 HA 0.08 0.01 0.45 -0.51 4.44 4.47 1fl3H1 PRO 170 HB2 0.10 0.00 0.02 -0.04 2.28 2.36 1fl3H1 PRO 170 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1fl3H1 PRO 170 HG2 0.07 0.01 0.09 -0.04 2.03 2.17 1fl3H1 PRO 170 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1fl3H1 PRO 170 HD2 0.20 0.06 0.21 -0.04 3.68 4.11 1fl3H1 PRO 170 HD3 0.10 0.15 0.27 -0.04 3.65 4.13 1fl3H1 ALA 171 H 0.09 0.07 0.18 -0.55 8.40 8.18 1fl3H1 ALA 171 HA 0.17 0.15 0.57 -0.75 4.34 4.48 1fl3H1 ALA 171 HB3 0.13 -0.01 0.02 -0.04 1.41 1.50 1fl3H1 LEU 172 H 0.14 0.72 0.44 -0.55 8.37 9.13 1fl3H1 LEU 172 HA 0.12 0.11 0.90 -0.75 4.35 4.72 1fl3H1 LEU 172 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 1fl3H1 LEU 172 HB3 0.04 -0.01 0.05 -0.04 1.64 1.69 1fl3H1 LEU 172 HG 0.09 0.15 -0.03 -0.04 1.64 1.81 1fl3H1 LEU 172 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1fl3H1 LEU 172 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1fl3H1 LEU 173 H 0.03 0.13 0.14 -0.55 8.37 8.12 1fl3H1 LEU 173 HA -0.34 0.17 0.54 -0.75 4.35 3.98 1fl3H1 LEU 173 HB2 -0.19 0.03 0.01 -0.04 1.64 1.45 1fl3H1 LEU 173 HB3 -0.12 -0.03 0.03 -0.04 1.64 1.48 1fl3H1 LEU 173 HG -0.25 -0.18 -0.23 -0.04 1.64 0.94 1fl3H1 LEU 173 HD13 -1.37 0.07 -0.50 -0.04 0.93 -0.91 1fl3H1 LEU 173 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.62 1fl3H1 GLN 174 H -0.16 0.78 0.14 -0.55 8.47 8.68 1fl3H1 GLN 174 HA -0.05 0.03 0.73 -0.75 4.36 4.32 1fl3H1 GLN 174 HB2 -0.02 0.06 -0.22 -0.04 2.15 1.93 1fl3H1 GLN 174 HB3 -0.02 0.09 0.08 -0.04 2.02 2.12 1fl3H1 GLN 174 HG2 -0.01 -0.01 -0.20 -0.04 2.40 2.13 1fl3H1 GLN 174 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1fl3H1 GLN 174 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1fl3H1 GLN 174 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1fl3H1 SER 175 H -0.05 0.16 0.10 -0.55 8.46 8.13 1fl3H1 SER 175 HA -0.04 0.03 0.33 -0.75 4.49 4.05 1fl3H1 SER 175 HB2 -0.03 0.26 0.11 -0.04 3.95 4.25 1fl3H1 SER 175 HB3 -0.03 0.01 0.21 -0.04 3.93 4.08 1fl3H1 GLY 176 H -0.10 0.03 -0.21 -0.55 8.43 7.62 1fl3H1 GLY 176 HA2 -0.11 -0.03 0.23 -0.51 4.01 3.59 1fl3H1 GLY 176 HA3 -0.10 0.11 0.42 -0.51 4.01 3.93 1fl3H1 LEU 177 H -0.11 0.33 -0.73 -0.55 8.37 7.31 1fl3H1 LEU 177 HA -0.03 0.19 0.80 -0.75 4.35 4.56 1fl3H1 LEU 177 HB2 -0.04 0.07 -0.02 -0.04 1.64 1.61 1fl3H1 LEU 177 HB3 -0.03 -0.03 -0.19 -0.04 1.64 1.35 1fl3H1 LEU 177 HG -0.03 -0.00 -0.31 -0.04 1.64 1.26 1fl3H1 LEU 177 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 1fl3H1 LEU 177 HD23 0.08 0.04 -0.28 -0.04 0.89 0.69 1fl3H1 TYR 178 H -0.15 0.57 0.19 -0.55 8.29 8.35 1fl3H1 TYR 178 HA -0.14 0.12 0.66 -0.75 4.56 4.45 1fl3H1 TYR 178 HB2 -1.13 0.28 0.07 -0.04 3.06 2.24 1fl3H1 TYR 178 HB3 -0.50 -0.04 -0.11 -0.04 2.98 2.29 1fl3H1 TYR 178 HD2 -0.17 0.20 -0.16 -0.04 7.15 6.99 1fl3H1 TYR 178 HE2 -0.12 -0.04 -0.12 -0.04 6.85 6.54 1fl3H1 THR 179 H 0.10 0.63 0.38 -0.55 8.28 8.84 1fl3H1 THR 179 HA 0.24 0.24 0.95 -0.75 4.39 5.06 1fl3H1 THR 179 HB 0.07 -0.01 0.10 -0.04 4.32 4.44 1fl3H1 THR 179 HG23 0.12 0.01 -0.01 -0.04 1.22 1.29 1fl3H1 MET 180 H 0.22 0.74 0.41 -0.55 8.47 9.29 1fl3H1 MET 180 HA 0.16 0.12 0.64 -0.75 4.52 4.68 1fl3H1 MET 180 HB2 0.18 0.21 0.05 -0.04 2.15 2.56 1fl3H1 MET 180 HB3 0.21 -0.07 -0.16 -0.04 2.03 1.97 1fl3H1 MET 180 HG2 0.22 -0.03 -0.13 -0.04 2.63 2.65 1fl3H1 MET 180 HG3 0.13 -0.06 -0.31 -0.04 2.56 2.27 1fl3H1 MET 180 HE3 0.14 -0.02 -0.03 -0.04 2.10 2.15 1fl3H1 SER 181 H 0.23 0.28 0.24 -0.55 8.46 8.66 1fl3H1 SER 181 HA 0.17 0.26 1.09 -0.75 4.49 5.26 1fl3H1 SER 181 HB2 0.17 0.01 0.03 -0.04 3.95 4.12 1fl3H1 SER 181 HB3 0.11 0.00 -0.05 -0.04 3.93 3.95 1fl3H1 SER 182 H 0.28 0.46 0.34 -0.55 8.46 9.00 1fl3H1 SER 182 HA 0.31 0.30 1.02 -0.75 4.49 5.37 1fl3H1 SER 182 HB2 0.24 0.03 -0.10 -0.04 3.95 4.09 1fl3H1 SER 182 HB3 0.37 -0.07 0.05 -0.04 3.93 4.25 1fl3H1 SER 183 H 0.20 0.63 0.37 -0.55 8.46 9.11 1fl3H1 SER 183 HA 0.04 0.26 1.25 -0.75 4.49 5.29 1fl3H1 SER 183 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 1fl3H1 SER 183 HB3 0.18 -0.04 -0.06 -0.04 3.93 3.97 1fl3H1 VAL 184 H -0.43 0.81 0.38 -0.55 8.24 8.45 1fl3H1 VAL 184 HA -0.51 0.39 0.83 -0.75 4.13 4.09 1fl3H1 VAL 184 HB -1.82 -0.03 -0.27 -0.04 2.12 -0.04 1fl3H1 VAL 184 HG13 -1.11 -0.00 -0.16 -0.04 0.97 -0.35 1fl3H1 VAL 184 HG23 -0.51 -0.00 -0.23 -0.04 0.95 0.16 1fl3H1 THR 185 H -0.31 0.36 0.21 -0.55 8.28 7.99 1fl3H1 THR 185 HA -0.24 0.34 1.09 -0.75 4.39 4.83 1fl3H1 THR 185 HB -0.16 -0.03 0.05 -0.04 4.32 4.14 1fl3H1 THR 185 HG23 -0.11 -0.02 -0.34 -0.04 1.22 0.71 1fl3H1 VAL 186 H -0.21 0.54 0.24 -0.55 8.24 8.25 1fl3H1 VAL 186 HA -0.12 0.16 0.74 -0.75 4.13 4.16 1fl3H1 VAL 186 HB -0.10 0.07 -0.02 -0.04 2.12 2.03 1fl3H1 VAL 186 HG13 -0.16 -0.01 -0.29 -0.04 0.97 0.46 1fl3H1 VAL 186 HG23 -0.24 0.01 -0.16 -0.04 0.95 0.51 1fl3H1 PRO 187 HA -0.03 -0.26 0.65 -0.51 4.44 4.29 1fl3H1 PRO 187 HB2 -0.00 -0.04 0.02 -0.04 2.28 2.22 1fl3H1 PRO 187 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1fl3H1 PRO 187 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 1fl3H1 PRO 187 HG3 -0.02 0.11 0.05 -0.04 2.03 2.13 1fl3H1 PRO 187 HD2 -0.06 0.17 0.19 -0.04 3.68 3.94 1fl3H1 PRO 187 HD3 -0.05 0.16 0.17 -0.04 3.65 3.88 1fl3H1 SER 188 H 0.01 -0.27 0.37 -0.55 8.46 8.02 1fl3H1 SER 188 HA 0.11 0.11 0.37 -0.75 4.49 4.33 1fl3H1 SER 188 HB2 0.07 0.54 -0.11 -0.04 3.95 4.41 1fl3H1 SER 188 HB3 0.06 -0.10 -0.20 -0.04 3.93 3.65 1fl3H1 SER 189 H 0.03 -0.06 -0.60 -0.55 8.46 7.29 1fl3H1 SER 189 HA 0.06 0.10 0.38 -0.75 4.49 4.27 1fl3H1 SER 189 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1fl3H1 SER 189 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 1fl3H1 THR 190 H 0.10 0.09 -0.93 -0.55 8.28 6.99 1fl3H1 THR 190 HA 0.08 0.12 0.36 -0.75 4.39 4.18 1fl3H1 THR 190 HB 0.03 0.05 -0.25 -0.04 4.32 4.10 1fl3H1 THR 190 HG23 0.00 0.10 -0.20 -0.04 1.22 1.09 1fl3H1 TRP 191 H 0.27 0.28 0.09 -0.55 7.97 8.06 1fl3H1 TRP 191 HA 0.01 0.05 0.37 -0.75 4.62 4.30 1fl3H1 TRP 191 HB2 0.01 -0.02 0.16 -0.04 3.23 3.33 1fl3H1 TRP 191 HB3 0.01 0.05 0.09 -0.04 3.23 3.34 1fl3H1 TRP 191 HD1 0.03 -0.08 0.11 -0.04 7.22 7.24 1fl3H1 TRP 191 HE1 0.05 0.07 -0.07 -0.04 10.20 10.20 1fl3H1 TRP 191 HE3 0.01 0.00 0.02 -0.04 7.59 7.59 1fl3H1 TRP 191 HZ2 0.04 -0.04 -0.06 -0.04 7.44 7.34 1fl3H1 TRP 191 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.12 1fl3H1 TRP 191 HH2 0.03 -0.06 0.04 -0.04 7.19 7.15 1fl3H1 PRO 192 HA 0.08 0.06 0.47 -0.51 4.44 4.53 1fl3H1 PRO 192 HB2 0.03 0.04 0.17 -0.04 2.28 2.47 1fl3H1 PRO 192 HB3 -0.00 0.00 0.09 -0.04 2.02 2.06 1fl3H1 PRO 192 HG2 0.07 0.08 -0.09 -0.04 2.03 2.05 1fl3H1 PRO 192 HG3 0.05 0.02 0.01 -0.04 2.03 2.07 1fl3H1 PRO 192 HD2 0.17 -0.06 -0.06 -0.04 3.68 3.69 1fl3H1 PRO 192 HD3 0.13 0.10 0.09 -0.04 3.65 3.93 1fl3H1 SER 193 H 0.19 0.60 0.09 -0.55 8.46 8.79 1fl3H1 SER 193 HA 0.07 0.06 0.57 -0.75 4.49 4.44 1fl3H1 SER 193 HB2 0.09 0.16 -0.08 -0.04 3.95 4.08 1fl3H1 SER 193 HB3 0.06 -0.06 0.14 -0.04 3.93 4.02 1fl3H1 THR 195 H 0.17 0.04 0.22 -0.55 8.28 8.16 1fl3H1 THR 195 HA 0.17 0.04 0.47 -0.75 4.39 4.32 1fl3H1 THR 195 HB 0.09 -0.04 -0.04 -0.04 4.32 4.29 1fl3H1 THR 195 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1fl3H1 VAL 196 H 0.21 0.23 0.21 -0.55 8.24 8.34 1fl3H1 VAL 196 HA 0.15 0.21 0.87 -0.75 4.13 4.60 1fl3H1 VAL 196 HB 0.19 -0.07 0.16 -0.04 2.12 2.36 1fl3H1 VAL 196 HG13 0.28 -0.00 -0.17 -0.04 0.97 1.04 1fl3H1 VAL 196 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1fl3H1 THR 197 H 0.17 0.22 0.17 -0.55 8.28 8.30 1fl3H1 THR 197 HA 0.04 0.47 1.28 -0.75 4.39 5.42 1fl3H1 THR 197 HB 0.03 -0.07 0.07 -0.04 4.32 4.31 1fl3H1 THR 197 HG23 -0.05 -0.00 -0.24 -0.04 1.22 0.89 1fl3H1 CYS 198 H -0.22 0.48 0.31 -0.55 8.50 8.52 1fl3H1 CYS 198 HA -0.87 0.22 1.01 -0.75 4.58 4.18 1fl3H1 CYS 198 HB2 -1.50 0.01 -0.08 -0.04 2.97 1.36 1fl3H1 CYS 198 HB3 -1.80 -0.02 -0.13 -0.04 2.97 0.98 1fl3H1 SER 199 H -0.39 0.90 0.38 -0.55 8.46 8.80 1fl3H1 SER 199 HA -0.17 0.29 1.10 -0.75 4.49 4.96 1fl3H1 SER 199 HB2 -0.11 -0.04 -0.08 -0.04 3.95 3.68 1fl3H1 SER 199 HB3 -0.13 -0.06 0.15 -0.04 3.93 3.85 1fl3H1 VAL 200 H -0.15 0.79 0.25 -0.55 8.24 8.57 1fl3H1 VAL 200 HA -0.15 0.30 0.94 -0.75 4.13 4.46 1fl3H1 VAL 200 HB -0.15 -0.06 0.10 -0.04 2.12 1.97 1fl3H1 VAL 200 HG13 -0.21 -0.01 -0.28 -0.04 0.97 0.44 1fl3H1 VAL 200 HG23 -0.19 -0.01 -0.23 -0.04 0.95 0.48 1fl3H1 ALA 201 H -0.09 0.81 0.36 -0.55 8.40 8.94 1fl3H1 ALA 201 HA -0.04 0.17 1.00 -0.75 4.34 4.72 1fl3H1 ALA 201 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 1fl3H1 HIS 202 H 0.04 0.63 0.07 -0.55 8.41 8.59 1fl3H1 HIS 202 HA -0.08 0.29 0.89 -0.75 4.63 4.98 1fl3H1 HIS 202 HB2 -0.16 0.00 -0.18 -0.04 3.26 2.88 1fl3H1 HIS 202 HB3 -0.06 -0.05 0.08 -0.04 3.20 3.12 1fl3H1 HIS 202 HD2 -0.02 0.24 -0.17 -0.04 6.97 6.98 1fl3H1 HIS 202 HE1 0.12 -0.09 -0.24 -0.04 7.75 7.49 1fl3H1 PRO 203 HA -0.07 0.04 0.43 -0.51 4.44 4.33 1fl3H1 PRO 203 HB2 -0.10 0.03 0.04 -0.04 2.28 2.21 1fl3H1 PRO 203 HB3 -0.06 0.04 0.06 -0.04 2.02 2.01 1fl3H1 PRO 203 HG2 -0.05 0.06 -0.02 -0.04 2.03 1.98 1fl3H1 PRO 203 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.98 1fl3H1 PRO 203 HD2 -0.08 0.28 0.05 -0.04 3.68 3.89 1fl3H1 PRO 203 HD3 -0.04 0.13 -0.41 -0.04 3.65 3.29 1fl3H1 ALA 204 H -0.40 0.25 -0.25 -0.55 8.40 7.45 1fl3H1 ALA 204 HA -0.12 0.06 0.39 -0.75 4.34 3.92 1fl3H1 ALA 204 HB3 -0.27 0.02 0.08 -0.04 1.41 1.20 1fl3H1 SER 205 H -0.14 0.11 -0.75 -0.55 8.46 7.14 1fl3H1 SER 205 HA 0.03 0.15 0.69 -0.75 4.49 4.59 1fl3H1 SER 205 HB2 0.26 0.06 0.01 -0.04 3.95 4.24 1fl3H1 SER 205 HB3 0.12 -0.02 0.12 -0.04 3.93 4.11 1fl3H1 SER 206 H -0.05 0.32 0.11 -0.55 8.46 8.30 1fl3H1 SER 206 HA -0.02 -0.01 0.35 -0.75 4.49 4.06 1fl3H1 SER 206 HB2 0.00 0.18 -0.18 -0.04 3.95 3.91 1fl3H1 SER 206 HB3 -0.00 -0.05 0.16 -0.04 3.93 4.00 1fl3H1 THR 207 H 0.04 -0.05 -1.05 -0.55 8.28 6.67 1fl3H1 THR 207 HA 0.01 0.12 0.52 -0.75 4.39 4.29 1fl3H1 THR 207 HB 0.04 0.08 0.04 -0.04 4.32 4.44 1fl3H1 THR 207 HG23 0.12 -0.05 -0.03 -0.04 1.22 1.22 1fl3H1 THR 208 H -0.02 0.16 -0.00 -0.55 8.28 7.87 1fl3H1 THR 208 HA -0.04 0.30 0.71 -0.75 4.39 4.61 1fl3H1 THR 208 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 1fl3H1 THR 208 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 1fl3H1 VAL 209 H -0.07 0.33 0.22 -0.55 8.24 8.17 1fl3H1 VAL 209 HA -0.05 0.12 0.80 -0.75 4.13 4.25 1fl3H1 VAL 209 HB -0.10 -0.03 0.07 -0.04 2.12 2.01 1fl3H1 VAL 209 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 1fl3H1 VAL 209 HG23 -0.06 0.01 0.02 -0.04 0.95 0.88 1fl3H1 ASP 210 H -0.05 0.22 0.25 -0.55 8.40 8.26 1fl3H1 ASP 210 HA -0.11 0.34 1.08 -0.75 4.63 5.19 1fl3H1 ASP 210 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.67 1fl3H1 ASP 210 HB3 -0.05 -0.01 -0.04 -0.04 2.70 2.55 1fl3H1 LYS 211 H -0.11 0.48 0.29 -0.55 8.42 8.53 1fl3H1 LYS 211 HA -0.02 0.17 0.91 -0.75 4.32 4.64 1fl3H1 LYS 211 HB2 -0.09 0.00 -0.05 -0.04 1.87 1.69 1fl3H1 LYS 211 HB3 -0.02 -0.03 -0.16 -0.04 1.79 1.54 1fl3H1 LYS 211 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.28 1fl3H1 LYS 211 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 1fl3H1 LYS 211 HD2 -0.04 0.25 -0.15 -0.04 1.69 1.71 1fl3H1 LYS 211 HD3 -0.07 -0.09 -0.31 -0.04 1.68 1.17 1fl3H1 LYS 211 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.86 1fl3H1 LYS 211 HE3 -0.03 0.24 -0.06 -0.04 2.99 3.10 1fl3H1 LYS 212 H 0.03 0.21 0.12 -0.55 8.42 8.23 1fl3H1 LYS 212 HA 0.07 0.25 0.82 -0.75 4.32 4.70 1fl3H1 LYS 212 HB2 0.05 -0.05 0.12 -0.04 1.87 1.95 1fl3H1 LYS 212 HB3 0.07 0.08 -0.01 -0.04 1.79 1.89 1fl3H1 LYS 212 HG2 0.03 0.03 -0.12 -0.04 1.46 1.37 1fl3H1 LYS 212 HG3 0.02 -0.07 -0.12 -0.04 1.46 1.25 1fl3H1 LYS 212 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1fl3H1 LYS 212 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 1fl3H1 LYS 212 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1fl3H1 LYS 212 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1fl3H1 LEU 213 H 0.16 0.78 0.30 -0.55 8.37 9.07 1fl3H1 LEU 213 HA 0.17 -0.02 0.48 -0.75 4.35 4.23 1fl3H1 LEU 213 HB2 0.27 -0.01 0.18 -0.04 1.64 2.03 1fl3H1 LEU 213 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.88 1fl3H1 LEU 213 HG 0.28 -0.03 -0.04 -0.04 1.64 1.81 1fl3H1 LEU 213 HD13 0.19 0.04 -0.07 -0.04 0.93 1.05 1fl3H1 LEU 213 HD23 0.22 -0.02 -0.21 -0.04 0.89 0.84 1fl3H1 GLU 214 H 0.16 0.11 0.10 -0.55 8.60 8.42 1fl3H1 GLU 214 HA 0.07 0.04 0.19 -0.75 4.29 3.85 1fl3H1 GLU 214 HB2 0.26 0.22 -0.21 -0.04 2.09 2.32 1fl3H1 GLU 214 HB3 -0.09 0.00 0.07 -0.04 1.99 1.94 1fl3H1 GLU 214 HG2 0.33 -0.05 -0.12 -0.04 2.34 2.46 1fl3H1 GLU 214 HG3 0.02 0.01 -0.08 -0.04 2.34 2.24