============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 53.957 39.152 28.204 -99.200 -91.000 TYR 19 0.840 40.309 46.083 18.932 -99.200 -91.000 PHE 30 1.000 53.474 41.986 11.920 -99.200 -91.000 TRP 31 1.040 48.951 48.791 8.972 -99.200 -91.000 TRP6 31 1.020 48.532 51.110 8.731 -99.200 -91.000 TRP 34 1.040 57.019 53.310 5.078 -99.200 -91.000 TRP6 34 1.020 57.546 51.682 3.443 -99.200 -91.000 TRP 48 1.040 39.403 41.022 3.655 -99.200 -91.000 TRP6 48 1.020 41.599 40.338 3.102 -99.200 -91.000 PHE 54 1.000 38.617 36.759 6.154 -99.200 -91.000 PHE 67 1.000 60.999 47.341 12.490 -99.200 -91.000 HIS 69 0.900 62.995 52.819 5.830 -99.200 -91.000 PHE 76 1.000 50.811 54.732 12.918 -99.200 -91.000 TRP 79 1.040 49.293 59.804 8.373 -99.200 -91.000 TRP6 79 1.020 48.840 57.482 8.276 -99.200 -91.000 TYR 80 0.840 44.823 54.594 11.779 -99.200 -91.000 TYR 85 0.840 40.457 53.289 6.512 -99.200 -91.000 TYR 107 0.840 55.880 47.187 7.106 -99.200 -91.000 TRP 110 1.040 48.406 39.926 5.304 -99.200 -91.000 TRP6 110 1.020 46.325 40.340 6.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fy6A1 VAL 33 HA 0.04 -0.11 0.16 -0.75 4.13 3.46 2fy6A1 VAL 33 HB 0.06 0.13 0.00 -0.04 2.12 2.27 2fy6A1 VAL 33 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.74 2fy6A1 VAL 33 HG23 0.06 -0.00 -0.03 -0.04 0.95 0.94 2fy6A1 PRO 34 HA 0.04 0.05 0.37 -0.51 4.44 4.39 2fy6A1 PRO 34 HB2 0.06 -0.00 0.03 -0.04 2.28 2.33 2fy6A1 PRO 34 HB3 0.05 0.08 0.03 -0.04 2.02 2.14 2fy6A1 PRO 34 HG2 0.04 -0.01 0.17 -0.04 2.03 2.19 2fy6A1 PRO 34 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2fy6A1 PRO 34 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 2fy6A1 PRO 34 HD3 0.05 0.14 0.17 -0.04 3.65 3.96 2fy6A1 HIS 35 H 0.13 0.21 -0.27 -0.55 8.41 7.93 2fy6A1 HIS 35 HA 0.01 0.14 0.50 -0.75 4.63 4.53 2fy6A1 HIS 35 HB2 0.01 0.05 0.03 -0.04 3.26 3.31 2fy6A1 HIS 35 HB3 0.01 -0.01 0.05 -0.04 3.20 3.20 2fy6A1 HIS 35 HD2 -0.00 -0.01 -0.12 -0.04 6.97 6.80 2fy6A1 HIS 35 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2fy6A1 THR 36 H 0.02 0.16 -0.12 -0.55 8.28 7.79 2fy6A1 THR 36 HA -0.21 0.05 0.32 -0.75 4.39 3.79 2fy6A1 THR 36 HB -0.02 0.09 0.00 -0.04 4.32 4.35 2fy6A1 THR 36 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 2fy6A1 LEU 37 H -0.02 0.59 -0.43 -0.55 8.37 7.96 2fy6A1 LEU 37 HA -0.03 -0.05 0.31 -0.75 4.35 3.83 2fy6A1 LEU 37 HB2 0.01 0.15 -0.04 -0.04 1.64 1.72 2fy6A1 LEU 37 HB3 0.01 0.16 -0.01 -0.04 1.64 1.76 2fy6A1 LEU 37 HG 0.01 0.00 -0.23 -0.04 1.64 1.37 2fy6A1 LEU 37 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.70 2fy6A1 LEU 37 HD23 0.01 0.00 -0.20 -0.04 0.89 0.66 2fy6A1 SER 38 H -0.04 0.43 -0.22 -0.55 8.46 8.08 2fy6A1 SER 38 HA -0.00 -0.06 0.37 -0.75 4.49 4.04 2fy6A1 SER 38 HB2 0.01 -0.08 0.12 -0.04 3.95 3.96 2fy6A1 SER 38 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 2fy6A1 THR 39 H -0.14 0.31 -0.60 -0.55 8.28 7.30 2fy6A1 THR 39 HA -0.06 0.09 0.67 -0.75 4.39 4.33 2fy6A1 THR 39 HB -0.09 -0.09 0.12 -0.04 4.32 4.22 2fy6A1 THR 39 HG23 -0.36 0.08 -0.04 -0.04 1.22 0.86 2fy6A1 LEU 40 H -0.05 0.41 -0.24 -0.55 8.37 7.94 2fy6A1 LEU 40 HA -0.03 0.11 0.85 -0.75 4.35 4.53 2fy6A1 LEU 40 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 2fy6A1 LEU 40 HB3 -0.03 0.04 0.17 -0.04 1.64 1.78 2fy6A1 LEU 40 HG -0.06 0.38 0.04 -0.04 1.64 1.95 2fy6A1 LEU 40 HD13 -0.05 -0.05 -0.14 -0.04 0.93 0.64 2fy6A1 LEU 40 HD23 -0.05 0.02 0.06 -0.04 0.89 0.87 2fy6A1 LYS 41 H -0.00 0.19 0.28 -0.55 8.42 8.34 2fy6A1 LYS 41 HA 0.04 0.17 0.95 -0.75 4.32 4.73 2fy6A1 LYS 41 HB2 0.02 -0.06 0.04 -0.04 1.87 1.84 2fy6A1 LYS 41 HB3 0.04 -0.04 -0.08 -0.04 1.79 1.67 2fy6A1 LYS 41 HG2 0.03 -0.01 -0.38 -0.04 1.46 1.05 2fy6A1 LYS 41 HG3 0.01 0.03 -0.34 -0.04 1.46 1.12 2fy6A1 LYS 41 HD2 0.03 0.07 -0.18 -0.04 1.69 1.57 2fy6A1 LYS 41 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 2fy6A1 LYS 41 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2fy6A1 LYS 41 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2fy6A1 THR 42 H 0.08 0.64 0.25 -0.55 8.28 8.70 2fy6A1 THR 42 HA 0.03 0.14 0.74 -0.75 4.39 4.55 2fy6A1 THR 42 HB 0.06 -0.03 0.14 -0.04 4.32 4.45 2fy6A1 THR 42 HG23 0.14 0.06 -0.15 -0.04 1.22 1.22 2fy6A1 ALA 43 H 0.07 0.73 0.37 -0.55 8.40 9.02 2fy6A1 ALA 43 HA 0.15 -0.02 0.42 -0.75 4.34 4.13 2fy6A1 ALA 43 HB3 0.21 0.01 0.09 -0.04 1.41 1.68 2fy6A1 ASP 44 H 0.12 0.04 -0.38 -0.55 8.40 7.64 2fy6A1 ASP 44 HA 0.08 0.22 0.78 -0.75 4.63 4.95 2fy6A1 ASP 44 HB2 0.07 0.05 0.13 -0.04 2.71 2.92 2fy6A1 ASP 44 HB3 0.11 0.01 0.01 -0.04 2.70 2.78 2fy6A1 ASN 45 H 0.08 0.49 -0.47 -0.55 8.53 8.07 2fy6A1 ASN 45 HA 0.05 0.05 0.26 -0.75 4.76 4.37 2fy6A1 ASN 45 HB2 0.05 -0.04 -0.22 -0.04 2.88 2.62 2fy6A1 ASN 45 HB3 0.04 0.15 0.04 -0.04 2.79 2.98 2fy6A1 ASN 45 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2fy6A1 ASN 45 HD22 0.03 0.04 0.09 -0.04 7.74 7.85 2fy6A1 ARG 46 H 0.09 -0.05 -0.14 -0.55 8.46 7.81 2fy6A1 ARG 46 HA 0.05 0.27 0.91 -0.75 4.34 4.82 2fy6A1 ARG 46 HB2 0.17 -0.10 -0.04 -0.04 1.90 1.89 2fy6A1 ARG 46 HB3 0.05 0.09 0.04 -0.04 1.80 1.94 2fy6A1 ARG 46 HG2 0.05 0.07 -0.10 -0.04 1.67 1.66 2fy6A1 ARG 46 HG3 0.09 0.01 -0.23 -0.04 1.67 1.50 2fy6A1 ARG 46 HD2 0.09 0.02 -0.04 -0.04 3.22 3.25 2fy6A1 ARG 46 HD3 0.19 -0.04 -0.05 -0.04 3.22 3.28 2fy6A1 PRO 47 HA 0.03 0.20 0.56 -0.51 4.44 4.72 2fy6A1 PRO 47 HB2 -0.00 -0.07 0.11 -0.04 2.28 2.27 2fy6A1 PRO 47 HB3 0.01 0.13 0.13 -0.04 2.02 2.26 2fy6A1 PRO 47 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2fy6A1 PRO 47 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2fy6A1 PRO 47 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 2fy6A1 PRO 47 HD3 0.02 0.20 0.26 -0.04 3.65 4.09 2fy6A1 ALA 48 H 0.04 0.74 0.33 -0.55 8.40 8.97 2fy6A1 ALA 48 HA 0.20 -0.01 0.30 -0.75 4.34 4.07 2fy6A1 ALA 48 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 2fy6A1 SER 49 H 0.03 0.16 -0.28 -0.55 8.46 7.82 2fy6A1 SER 49 HA 0.03 0.07 0.27 -0.75 4.49 4.12 2fy6A1 SER 49 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 2fy6A1 SER 49 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2fy6A1 VAL 50 H -0.03 0.51 -0.58 -0.55 8.24 7.58 2fy6A1 VAL 50 HA -0.14 0.02 0.37 -0.75 4.13 3.61 2fy6A1 VAL 50 HB -0.44 0.10 0.01 -0.04 2.12 1.75 2fy6A1 VAL 50 HG13 -0.54 -0.01 -0.08 -0.04 0.97 0.30 2fy6A1 VAL 50 HG23 -0.10 -0.03 0.05 -0.04 0.95 0.82 2fy6A1 TYR 51 H 0.06 0.55 -0.32 -0.55 8.29 8.03 2fy6A1 TYR 51 HA 0.02 0.17 0.73 -0.75 4.56 4.74 2fy6A1 TYR 51 HB2 0.01 0.04 0.03 -0.04 3.06 3.10 2fy6A1 TYR 51 HB3 0.02 0.03 0.15 -0.04 2.98 3.14 2fy6A1 TYR 51 HD2 0.02 0.09 -0.00 -0.04 7.15 7.22 2fy6A1 TYR 51 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 2fy6A1 LEU 52 H 0.03 0.52 -0.41 -0.55 8.37 7.97 2fy6A1 LEU 52 HA 0.07 0.15 0.97 -0.75 4.35 4.79 2fy6A1 LEU 52 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 2fy6A1 LEU 52 HB3 0.05 0.05 -0.12 -0.04 1.64 1.58 2fy6A1 LEU 52 HG 0.10 0.01 -0.48 -0.04 1.64 1.24 2fy6A1 LEU 52 HD13 0.04 -0.04 -0.29 -0.04 0.93 0.60 2fy6A1 LEU 52 HD23 0.06 0.03 -0.19 -0.04 0.89 0.75 2fy6A1 LYS 53 H 0.05 0.20 0.05 -0.55 8.42 8.16 2fy6A1 LYS 53 HA 0.02 0.09 0.70 -0.75 4.32 4.38 2fy6A1 LYS 53 HB2 0.04 0.05 0.04 -0.04 1.87 1.95 2fy6A1 LYS 53 HB3 0.02 -0.08 0.01 -0.04 1.79 1.69 2fy6A1 LYS 53 HG2 0.02 0.01 -0.07 -0.04 1.46 1.37 2fy6A1 LYS 53 HG3 0.04 0.04 -0.12 -0.04 1.46 1.38 2fy6A1 LYS 53 HD2 0.04 0.08 -0.05 -0.04 1.69 1.71 2fy6A1 LYS 53 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 2fy6A1 LYS 53 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2fy6A1 LYS 53 HE3 0.04 0.06 -0.04 -0.04 2.99 3.01 2fy6A1 LYS 54 H 0.02 0.11 0.15 -0.55 8.42 8.15 2fy6A1 LYS 54 HA 0.03 0.13 0.34 -0.75 4.32 4.07 2fy6A1 LYS 54 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 2fy6A1 LYS 54 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 2fy6A1 LYS 54 HG2 0.02 0.02 0.12 -0.04 1.46 1.58 2fy6A1 LYS 54 HG3 0.01 -0.03 0.05 -0.04 1.46 1.46 2fy6A1 LYS 54 HD2 0.02 0.06 0.00 -0.04 1.69 1.73 2fy6A1 LYS 54 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2fy6A1 LYS 54 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2fy6A1 LYS 54 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2fy6A1 ASP 55 H 0.02 0.03 -0.14 -0.55 8.40 7.76 2fy6A1 ASP 55 HA 0.02 0.23 0.79 -0.75 4.63 4.92 2fy6A1 ASP 55 HB2 0.02 0.01 0.21 -0.04 2.71 2.90 2fy6A1 ASP 55 HB3 0.02 -0.03 0.05 -0.04 2.70 2.69 2fy6A1 LYS 56 H 0.03 0.42 -0.41 -0.55 8.42 7.90 2fy6A1 LYS 56 HA 0.03 0.23 1.08 -0.75 4.32 4.90 2fy6A1 LYS 56 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 2fy6A1 LYS 56 HB3 0.05 0.12 0.05 -0.04 1.79 1.96 2fy6A1 LYS 56 HG2 0.03 0.13 -0.09 -0.04 1.46 1.49 2fy6A1 LYS 56 HG3 0.03 -0.23 -0.31 -0.04 1.46 0.91 2fy6A1 LYS 56 HD2 0.04 -0.13 -0.14 -0.04 1.69 1.42 2fy6A1 LYS 56 HD3 0.05 0.09 -0.39 -0.04 1.68 1.39 2fy6A1 LYS 56 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2fy6A1 LYS 56 HE3 0.03 -0.16 -0.07 -0.04 2.99 2.75 2fy6A1 PRO 57 HA 0.04 0.10 0.41 -0.51 4.44 4.48 2fy6A1 PRO 57 HB2 0.05 0.05 0.00 -0.04 2.28 2.34 2fy6A1 PRO 57 HB3 0.04 -0.17 0.15 -0.04 2.02 2.00 2fy6A1 PRO 57 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 2fy6A1 PRO 57 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 2fy6A1 PRO 57 HD2 0.04 0.45 0.46 -0.04 3.68 4.59 2fy6A1 PRO 57 HD3 0.03 0.04 0.26 -0.04 3.65 3.94 2fy6A1 THR 58 H 0.06 0.63 0.29 -0.55 8.28 8.70 2fy6A1 THR 58 HA 0.07 0.25 1.15 -0.75 4.39 5.11 2fy6A1 THR 58 HB 0.05 -0.10 0.07 -0.04 4.32 4.30 2fy6A1 THR 58 HG23 0.04 -0.02 -0.34 -0.04 1.22 0.86 2fy6A1 LEU 59 H 0.09 0.89 0.31 -0.55 8.37 9.12 2fy6A1 LEU 59 HA 0.17 0.18 0.95 -0.75 4.35 4.90 2fy6A1 LEU 59 HB2 0.12 0.01 0.02 -0.04 1.64 1.75 2fy6A1 LEU 59 HB3 0.17 0.02 0.21 -0.04 1.64 2.00 2fy6A1 LEU 59 HG 0.63 -0.04 -0.16 -0.04 1.64 2.03 2fy6A1 LEU 59 HD13 0.17 0.03 -0.10 -0.04 0.93 0.98 2fy6A1 LEU 59 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 2fy6A1 ILE 60 H 0.16 0.71 0.38 -0.55 8.25 8.95 2fy6A1 ILE 60 HA -0.14 0.37 1.08 -0.75 4.18 4.74 2fy6A1 ILE 60 HB -0.11 -0.08 0.07 -0.04 1.89 1.73 2fy6A1 ILE 60 HG12 -0.08 0.03 -0.32 -0.04 1.49 1.08 2fy6A1 ILE 60 HG13 0.02 0.08 -0.38 -0.04 1.21 0.89 2fy6A1 ILE 60 HG23 -0.77 -0.03 -0.33 -0.04 0.93 -0.24 2fy6A1 ILE 60 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 2fy6A1 LYS 61 H -0.45 0.59 0.42 -0.55 8.42 8.42 2fy6A1 LYS 61 HA -1.10 0.27 1.11 -0.75 4.32 3.85 2fy6A1 LYS 61 HB2 -2.08 0.03 0.01 -0.04 1.87 -0.20 2fy6A1 LYS 61 HB3 -0.69 -0.04 0.17 -0.04 1.79 1.18 2fy6A1 LYS 61 HG2 -0.60 0.01 -0.27 -0.04 1.46 0.56 2fy6A1 LYS 61 HG3 -1.85 0.03 -0.02 -0.04 1.46 -0.42 2fy6A1 LYS 61 HD2 -0.54 0.02 -0.07 -0.04 1.69 1.06 2fy6A1 LYS 61 HD3 -0.59 -0.03 -0.11 -0.04 1.68 0.91 2fy6A1 LYS 61 HE2 -0.27 -0.05 -0.09 -0.04 2.99 2.53 2fy6A1 LYS 61 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2fy6A1 PHE 62 H -0.07 0.77 0.40 -0.55 8.34 8.89 2fy6A1 PHE 62 HA -0.10 0.19 0.91 -0.75 4.62 4.86 2fy6A1 PHE 62 HB2 0.11 0.01 0.17 -0.04 3.15 3.40 2fy6A1 PHE 62 HB3 0.25 -0.01 0.01 -0.04 3.06 3.27 2fy6A1 PHE 62 HD2 -0.01 0.07 -0.13 -0.04 7.28 7.18 2fy6A1 PHE 62 HE2 -0.01 -0.05 -0.18 -0.04 7.38 7.10 2fy6A1 PHE 62 HZ -0.01 0.02 -0.21 -0.04 7.32 7.08 2fy6A1 TRP 63 H -0.42 0.57 0.35 -0.55 7.97 7.92 2fy6A1 TRP 63 HA -0.76 0.05 0.62 -0.75 4.62 3.78 2fy6A1 TRP 63 HB2 -0.37 -0.10 0.08 -0.04 3.23 2.80 2fy6A1 TRP 63 HB3 -0.34 0.10 -0.24 -0.04 3.23 2.70 2fy6A1 TRP 63 HD1 -0.36 0.16 -0.19 -0.04 7.22 6.78 2fy6A1 TRP 63 HE1 -0.25 0.02 -0.24 -0.04 10.20 9.68 2fy6A1 TRP 63 HE3 -0.20 0.07 -0.35 -0.04 7.59 7.08 2fy6A1 TRP 63 HZ2 -0.29 0.03 -0.16 -0.04 7.44 6.98 2fy6A1 TRP 63 HZ3 0.32 0.01 -0.25 -0.04 7.13 7.16 2fy6A1 TRP 63 HH2 0.26 0.02 -0.13 -0.04 7.19 7.31 2fy6A1 ALA 64 H -0.37 0.24 0.17 -0.55 8.40 7.90 2fy6A1 ALA 64 HA -0.81 0.11 0.73 -0.75 4.34 3.62 2fy6A1 ALA 64 HB3 -0.88 0.03 -0.04 -0.04 1.41 0.48 2fy6A1 SER 65 H -0.33 0.13 0.13 -0.55 8.46 7.85 2fy6A1 SER 65 HA 0.04 0.13 0.35 -0.75 4.49 4.26 2fy6A1 SER 65 HB2 -1.85 0.10 0.04 -0.04 3.95 2.20 2fy6A1 SER 65 HB3 -0.77 -0.01 0.10 -0.04 3.93 3.21 2fy6A1 TRP 66 H -0.29 0.04 -0.24 -0.55 7.97 6.94 2fy6A1 TRP 66 HA -0.08 0.16 0.47 -0.75 4.62 4.41 2fy6A1 TRP 66 HB2 -0.03 0.03 0.09 -0.04 3.23 3.27 2fy6A1 TRP 66 HB3 -0.08 0.02 0.06 -0.04 3.23 3.19 2fy6A1 TRP 66 HD1 -0.04 -0.05 -0.13 -0.04 7.22 6.96 2fy6A1 TRP 66 HE1 0.11 0.35 -0.03 -0.04 10.20 10.60 2fy6A1 TRP 66 HE3 0.02 -0.00 -0.34 -0.04 7.59 7.23 2fy6A1 TRP 66 HZ2 0.24 0.09 -0.05 -0.04 7.44 7.67 2fy6A1 TRP 66 HZ3 0.05 -0.01 -0.03 -0.04 7.13 7.10 2fy6A1 TRP 66 HH2 0.09 0.01 -0.01 -0.04 7.19 7.24 2fy6A1 CYS 67 H -0.55 0.27 -0.44 -0.55 8.50 7.24 2fy6A1 CYS 67 HA -0.02 0.24 0.73 -0.75 4.58 4.78 2fy6A1 CYS 67 HB2 -1.14 0.05 0.04 -0.04 2.97 1.87 2fy6A1 CYS 67 HB3 -0.40 0.04 0.19 -0.04 2.97 2.76 2fy6A1 PRO 68 HA 0.05 0.09 0.41 -0.51 4.44 4.48 2fy6A1 PRO 68 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 2fy6A1 PRO 68 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 2fy6A1 PRO 68 HG2 0.07 -0.04 0.13 -0.04 2.03 2.15 2fy6A1 PRO 68 HG3 0.09 0.09 0.12 -0.04 2.03 2.29 2fy6A1 PRO 68 HD2 0.15 0.06 0.33 -0.04 3.68 4.17 2fy6A1 PRO 68 HD3 0.16 0.35 0.30 -0.04 3.65 4.42 2fy6A1 LEU 69 H 0.02 0.15 -0.17 -0.55 8.37 7.81 2fy6A1 LEU 69 HA 0.00 0.10 0.38 -0.75 4.35 4.07 2fy6A1 LEU 69 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2fy6A1 LEU 69 HB3 0.02 0.03 0.01 -0.04 1.64 1.67 2fy6A1 LEU 69 HG 0.05 -0.04 0.08 -0.04 1.64 1.68 2fy6A1 LEU 69 HD13 0.07 0.03 0.09 -0.04 0.93 1.08 2fy6A1 LEU 69 HD23 0.04 0.01 0.01 -0.04 0.89 0.90 2fy6A1 CYS 70 H -0.06 0.06 -0.28 -0.55 8.50 7.67 2fy6A1 CYS 70 HA -0.14 0.06 0.34 -0.75 4.58 4.09 2fy6A1 CYS 70 HB2 -0.03 0.26 0.17 -0.04 2.97 3.33 2fy6A1 CYS 70 HB3 0.06 -0.02 -0.03 -0.04 2.97 2.95 2fy6A1 LEU 71 H -0.01 0.59 -0.09 -0.55 8.37 8.31 2fy6A1 LEU 71 HA -0.06 0.01 0.42 -0.75 4.35 3.97 2fy6A1 LEU 71 HB2 0.05 0.06 0.12 -0.04 1.64 1.83 2fy6A1 LEU 71 HB3 0.10 -0.03 0.02 -0.04 1.64 1.69 2fy6A1 LEU 71 HG 0.11 0.17 -0.03 -0.04 1.64 1.84 2fy6A1 LEU 71 HD13 0.16 0.03 -0.05 -0.04 0.93 1.03 2fy6A1 LEU 71 HD23 0.43 -0.02 0.01 -0.04 0.89 1.26 2fy6A1 SER 72 H -0.04 0.57 -0.21 -0.55 8.46 8.24 2fy6A1 SER 72 HA -0.04 0.02 0.42 -0.75 4.49 4.14 2fy6A1 SER 72 HB2 -0.02 -0.07 0.15 -0.04 3.95 3.96 2fy6A1 SER 72 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2fy6A1 GLU 73 H -0.19 0.38 -0.68 -0.55 8.60 7.56 2fy6A1 GLU 73 HA -0.21 0.13 0.98 -0.75 4.29 4.43 2fy6A1 GLU 73 HB2 -0.22 0.12 0.07 -0.04 2.09 2.02 2fy6A1 GLU 73 HB3 -0.27 -0.10 0.10 -0.04 1.99 1.68 2fy6A1 GLU 73 HG2 -0.13 -0.05 -0.01 -0.04 2.34 2.10 2fy6A1 GLU 73 HG3 -0.09 0.09 -0.18 -0.04 2.34 2.12 2fy6A1 LEU 74 H -0.38 0.45 -0.04 -0.55 8.37 7.85 2fy6A1 LEU 74 HA -0.69 0.05 0.38 -0.75 4.35 3.34 2fy6A1 LEU 74 HB2 -0.81 0.07 0.15 -0.04 1.64 1.02 2fy6A1 LEU 74 HB3 -1.51 -0.02 -0.02 -0.04 1.64 0.05 2fy6A1 LEU 74 HG -0.60 0.23 0.11 -0.04 1.64 1.34 2fy6A1 LEU 74 HD13 -0.19 -0.00 -0.01 -0.04 0.93 0.68 2fy6A1 LEU 74 HD23 -1.48 -0.02 -0.08 -0.04 0.89 -0.74 2fy6A1 GLY 75 H -0.29 0.19 -0.19 -0.55 8.43 7.60 2fy6A1 GLY 75 HA2 0.07 0.09 0.40 -0.51 4.01 4.06 2fy6A1 GLY 75 HA3 0.03 0.08 0.26 -0.51 4.01 3.86 2fy6A1 GLN 76 H -0.25 0.13 -0.29 -0.55 8.47 7.52 2fy6A1 GLN 76 HA -0.22 0.04 0.44 -0.75 4.36 3.87 2fy6A1 GLN 76 HB2 -0.23 0.00 0.12 -0.04 2.15 2.00 2fy6A1 GLN 76 HB3 -0.42 0.13 0.17 -0.04 2.02 1.86 2fy6A1 GLN 76 HG2 -1.55 0.03 -0.30 -0.04 2.40 0.54 2fy6A1 GLN 76 HG3 -0.39 -0.05 0.03 -0.04 2.39 1.93 2fy6A1 GLN 76 HE21 0.05 -0.02 0.03 -0.04 6.97 6.99 2fy6A1 GLN 76 HE22 0.08 -0.03 0.03 -0.04 7.69 7.73 2fy6A1 THR 77 H -0.46 0.66 -0.10 -0.55 8.28 7.83 2fy6A1 THR 77 HA -0.52 0.01 0.39 -0.75 4.39 3.51 2fy6A1 THR 77 HB -0.39 0.08 0.05 -0.04 4.32 4.02 2fy6A1 THR 77 HG23 -0.13 -0.00 -0.10 -0.04 1.22 0.95 2fy6A1 GLU 78 H -0.21 0.42 -0.28 -0.55 8.60 7.98 2fy6A1 GLU 78 HA -0.02 0.10 0.32 -0.75 4.29 3.93 2fy6A1 GLU 78 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 2fy6A1 GLU 78 HB3 0.04 0.10 0.11 -0.04 1.99 2.19 2fy6A1 GLU 78 HG2 0.06 0.05 -0.29 -0.04 2.34 2.12 2fy6A1 GLU 78 HG3 0.06 -0.05 -0.32 -0.04 2.34 1.99 2fy6A1 LYS 79 H -0.04 0.43 -0.22 -0.55 8.42 8.03 2fy6A1 LYS 79 HA 0.11 0.01 0.36 -0.75 4.32 4.04 2fy6A1 LYS 79 HB2 0.06 -0.02 0.11 -0.04 1.87 1.99 2fy6A1 LYS 79 HB3 0.04 0.18 0.22 -0.04 1.79 2.19 2fy6A1 LYS 79 HG2 0.37 -0.00 -0.32 -0.04 1.46 1.47 2fy6A1 LYS 79 HG3 0.16 -0.03 -0.03 -0.04 1.46 1.52 2fy6A1 LYS 79 HD2 0.11 -0.01 -0.01 -0.04 1.69 1.74 2fy6A1 LYS 79 HD3 0.16 -0.01 0.01 -0.04 1.68 1.80 2fy6A1 LYS 79 HE2 0.16 -0.01 -0.04 -0.04 2.99 3.06 2fy6A1 LYS 79 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.05 2fy6A1 TRP 80 H 0.16 0.51 -0.15 -0.55 7.97 7.95 2fy6A1 TRP 80 HA 0.23 -0.08 0.37 -0.75 4.62 4.38 2fy6A1 TRP 80 HB2 -0.08 0.15 0.14 -0.04 3.23 3.40 2fy6A1 TRP 80 HB3 -0.48 0.00 -0.05 -0.04 3.23 2.67 2fy6A1 TRP 80 HD1 0.13 -0.07 -0.06 -0.04 7.22 7.18 2fy6A1 TRP 80 HE1 0.07 -0.09 -0.01 -0.04 10.20 10.13 2fy6A1 TRP 80 HE3 -0.26 0.08 -0.10 -0.04 7.59 7.28 2fy6A1 TRP 80 HZ2 -0.01 -0.21 -0.05 -0.04 7.44 7.12 2fy6A1 TRP 80 HZ3 -0.81 0.01 -0.17 -0.04 7.13 6.12 2fy6A1 TRP 80 HH2 -0.18 0.16 -0.42 -0.04 7.19 6.70 2fy6A1 ALA 81 H 0.17 0.50 -0.20 -0.55 8.40 8.33 2fy6A1 ALA 81 HA 0.14 0.02 0.39 -0.75 4.34 4.14 2fy6A1 ALA 81 HB3 0.07 0.03 0.16 -0.04 1.41 1.63 2fy6A1 GLN 82 H 0.16 0.32 -0.44 -0.55 8.47 7.97 2fy6A1 GLN 82 HA 0.11 0.17 0.82 -0.75 4.36 4.70 2fy6A1 GLN 82 HB2 0.10 0.04 0.07 -0.04 2.15 2.32 2fy6A1 GLN 82 HB3 0.08 -0.12 0.12 -0.04 2.02 2.06 2fy6A1 GLN 82 HG2 0.09 0.14 -0.07 -0.04 2.40 2.52 2fy6A1 GLN 82 HG3 0.07 -0.13 -0.01 -0.04 2.39 2.27 2fy6A1 GLN 82 HE21 0.07 -0.01 0.01 -0.04 6.97 6.99 2fy6A1 GLN 82 HE22 0.06 -0.08 0.00 -0.04 7.69 7.63 2fy6A1 ASP 83 H 0.24 0.43 -0.19 -0.55 8.40 8.33 2fy6A1 ASP 83 HA 0.10 0.01 0.64 -0.75 4.63 4.63 2fy6A1 ASP 83 HB2 0.27 0.21 0.08 -0.04 2.71 3.24 2fy6A1 ASP 83 HB3 0.32 -0.01 0.13 -0.04 2.70 3.10 2fy6A1 ALA 84 H 0.03 0.15 0.20 -0.55 8.40 8.23 2fy6A1 ALA 84 HA 0.02 0.15 0.38 -0.75 4.34 4.13 2fy6A1 ALA 84 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2fy6A1 LYS 85 H -0.12 0.03 -0.34 -0.55 8.42 7.43 2fy6A1 LYS 85 HA -0.26 0.04 0.34 -0.75 4.32 3.69 2fy6A1 LYS 85 HB2 -0.67 0.03 -0.03 -0.04 1.87 1.15 2fy6A1 LYS 85 HB3 -0.84 0.02 -0.03 -0.04 1.79 0.90 2fy6A1 LYS 85 HG2 -0.24 0.02 0.02 -0.04 1.46 1.22 2fy6A1 LYS 85 HG3 -0.17 -0.06 0.03 -0.04 1.46 1.22 2fy6A1 LYS 85 HD2 -0.21 0.01 -0.02 -0.04 1.69 1.42 2fy6A1 LYS 85 HD3 -0.35 -0.00 -0.03 -0.04 1.68 1.25 2fy6A1 LYS 85 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 2fy6A1 LYS 85 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.87 2fy6A1 PHE 86 H -0.04 0.51 -0.42 -0.55 8.34 7.84 2fy6A1 PHE 86 HA -0.05 0.12 0.81 -0.75 4.62 4.75 2fy6A1 PHE 86 HB2 0.02 0.28 0.02 -0.04 3.15 3.42 2fy6A1 PHE 86 HB3 0.00 -0.00 0.07 -0.04 3.06 3.09 2fy6A1 PHE 86 HD2 -0.09 0.17 -0.04 -0.04 7.28 7.27 2fy6A1 PHE 86 HE2 -0.59 -0.07 -0.22 -0.04 7.38 6.45 2fy6A1 PHE 86 HZ -1.12 -0.11 -0.06 -0.04 7.32 5.99 2fy6A1 SER 87 H 0.00 0.51 -0.23 -0.55 8.46 8.20 2fy6A1 SER 87 HA 0.08 0.15 0.35 -0.75 4.49 4.31 2fy6A1 SER 87 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 2fy6A1 SER 87 HB3 0.02 -0.05 0.17 -0.04 3.93 4.04 2fy6A1 SER 88 H 0.03 0.07 -0.41 -0.55 8.46 7.60 2fy6A1 SER 88 HA 0.03 0.08 0.51 -0.75 4.49 4.35 2fy6A1 SER 88 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 2fy6A1 SER 88 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 2fy6A1 ALA 89 H 0.09 0.50 -0.33 -0.55 8.40 8.12 2fy6A1 ALA 89 HA 0.06 0.16 0.89 -0.75 4.34 4.70 2fy6A1 ALA 89 HB3 0.09 -0.01 -0.10 -0.04 1.41 1.35 2fy6A1 ASN 90 H 0.07 0.70 0.33 -0.55 8.53 9.08 2fy6A1 ASN 90 HA 0.09 0.12 0.69 -0.75 4.76 4.91 2fy6A1 ASN 90 HB2 0.07 -0.11 0.14 -0.04 2.88 2.94 2fy6A1 ASN 90 HB3 0.08 0.16 0.15 -0.04 2.79 3.14 2fy6A1 ASN 90 HD21 0.05 0.33 0.07 -0.04 7.03 7.44 2fy6A1 ASN 90 HD22 0.05 -0.01 -0.15 -0.04 7.74 7.59 2fy6A1 LEU 91 H 0.09 0.27 0.20 -0.55 8.37 8.39 2fy6A1 LEU 91 HA 0.09 0.27 1.02 -0.75 4.35 4.98 2fy6A1 LEU 91 HB2 0.10 0.09 -0.16 -0.04 1.64 1.63 2fy6A1 LEU 91 HB3 0.09 -0.01 0.19 -0.04 1.64 1.87 2fy6A1 LEU 91 HG 0.18 -0.01 0.01 -0.04 1.64 1.78 2fy6A1 LEU 91 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.65 2fy6A1 LEU 91 HD23 0.15 0.00 -0.16 -0.04 0.89 0.85 2fy6A1 ILE 92 H -0.00 0.56 0.32 -0.55 8.25 8.58 2fy6A1 ILE 92 HA -0.09 0.22 0.96 -0.75 4.18 4.51 2fy6A1 ILE 92 HB -0.10 -0.07 0.06 -0.04 1.89 1.73 2fy6A1 ILE 92 HG12 -0.03 0.07 -0.14 -0.04 1.49 1.34 2fy6A1 ILE 92 HG13 -0.14 -0.10 -0.36 -0.04 1.21 0.57 2fy6A1 ILE 92 HG23 0.02 0.00 -0.22 -0.04 0.93 0.70 2fy6A1 ILE 92 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.57 2fy6A1 THR 93 H -0.13 0.44 0.28 -0.55 8.28 8.32 2fy6A1 THR 93 HA -0.26 0.08 1.11 -0.75 4.39 4.57 2fy6A1 THR 93 HB 0.09 0.02 0.10 -0.04 4.32 4.49 2fy6A1 THR 93 HG23 -0.26 0.01 -0.16 -0.04 1.22 0.77 2fy6A1 VAL 94 H -0.26 0.69 0.33 -0.55 8.24 8.45 2fy6A1 VAL 94 HA -0.21 0.32 1.14 -0.75 4.13 4.63 2fy6A1 VAL 94 HB -0.65 -0.03 -0.01 -0.04 2.12 1.39 2fy6A1 VAL 94 HG13 -0.05 -0.03 -0.28 -0.04 0.97 0.56 2fy6A1 VAL 94 HG23 -0.26 -0.00 -0.28 -0.04 0.95 0.37 2fy6A1 ALA 95 H -0.37 0.74 0.35 -0.55 8.40 8.57 2fy6A1 ALA 95 HA -0.93 0.30 0.89 -0.75 4.34 3.85 2fy6A1 ALA 95 HB3 -1.23 -0.02 -0.01 -0.04 1.41 0.10 2fy6A1 SER 96 H -0.42 0.25 0.08 -0.55 8.46 7.83 2fy6A1 SER 96 HA -0.21 0.13 0.99 -0.75 4.49 4.64 2fy6A1 SER 96 HB2 0.22 0.06 0.11 -0.04 3.95 4.30 2fy6A1 SER 96 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 2fy6A1 PRO 97 HA -0.12 0.23 0.33 -0.51 4.44 4.37 2fy6A1 PRO 97 HB2 -0.05 -0.07 0.03 -0.04 2.28 2.14 2fy6A1 PRO 97 HB3 -0.01 0.07 -0.25 -0.04 2.02 1.79 2fy6A1 PRO 97 HG2 -0.12 0.01 -0.03 -0.04 2.03 1.85 2fy6A1 PRO 97 HG3 -0.46 0.04 -0.08 -0.04 2.03 1.49 2fy6A1 PRO 97 HD2 -0.19 0.02 -0.27 -0.04 3.68 3.21 2fy6A1 PRO 97 HD3 -0.46 0.24 -0.32 -0.04 3.65 3.07 2fy6A1 GLY 98 H 0.01 0.45 -0.26 -0.55 8.43 8.08 2fy6A1 GLY 98 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 2fy6A1 GLY 98 HA3 0.02 -0.01 0.38 -0.51 4.01 3.89 2fy6A1 PHE 99 H 0.09 0.36 -0.31 -0.55 8.34 7.93 2fy6A1 PHE 99 HA -0.07 0.16 0.81 -0.75 4.62 4.76 2fy6A1 PHE 99 HB2 -0.05 -0.01 -0.53 -0.04 3.15 2.51 2fy6A1 PHE 99 HB3 -0.05 0.08 -0.13 -0.04 3.06 2.93 2fy6A1 PHE 99 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.15 2fy6A1 PHE 99 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.23 2fy6A1 PHE 99 HZ -0.09 0.13 -0.10 -0.04 7.32 7.22 2fy6A1 LEU 100 H -0.87 0.21 0.08 -0.55 8.37 7.25 2fy6A1 LEU 100 HA -0.78 0.07 0.32 -0.75 4.35 3.21 2fy6A1 LEU 100 HB2 -0.23 0.02 -0.31 -0.04 1.64 1.08 2fy6A1 LEU 100 HB3 0.08 -0.00 0.14 -0.04 1.64 1.82 2fy6A1 LEU 100 HG -1.54 -0.00 -0.04 -0.04 1.64 0.02 2fy6A1 LEU 100 HD13 -0.31 0.03 -0.19 -0.04 0.93 0.42 2fy6A1 LEU 100 HD23 -0.38 0.01 0.03 -0.04 0.89 0.50 2fy6A1 HIS 101 H -0.48 0.09 -0.22 -0.55 8.41 7.26 2fy6A1 HIS 101 HA -0.16 0.02 0.18 -0.75 4.63 3.92 2fy6A1 HIS 101 HB2 -0.96 0.16 0.02 -0.04 3.26 2.44 2fy6A1 HIS 101 HB3 -0.60 -0.02 0.10 -0.04 3.20 2.64 2fy6A1 HIS 101 HD2 -0.44 0.09 -0.22 -0.04 6.97 6.36 2fy6A1 HIS 101 HE1 -0.19 0.02 -0.03 -0.04 7.75 7.51 2fy6A1 GLU 102 H 0.08 0.36 -0.56 -0.55 8.60 7.94 2fy6A1 GLU 102 HA 0.26 0.01 0.60 -0.75 4.29 4.41 2fy6A1 GLU 102 HB2 0.06 0.08 0.06 -0.04 2.09 2.25 2fy6A1 GLU 102 HB3 0.01 0.07 0.08 -0.04 1.99 2.12 2fy6A1 GLU 102 HG2 -0.39 -0.08 -0.31 -0.04 2.34 1.52 2fy6A1 GLU 102 HG3 -0.07 0.18 -0.09 -0.04 2.34 2.32 2fy6A1 LYS 103 H 0.07 0.06 0.14 -0.55 8.42 8.13 2fy6A1 LYS 103 HA 0.04 0.11 0.38 -0.75 4.32 4.10 2fy6A1 LYS 103 HB2 0.20 -0.10 -0.01 -0.04 1.87 1.92 2fy6A1 LYS 103 HB3 0.10 0.03 -0.07 -0.04 1.79 1.81 2fy6A1 LYS 103 HG2 -0.02 0.08 0.02 -0.04 1.46 1.49 2fy6A1 LYS 103 HG3 -0.05 -0.07 0.09 -0.04 1.46 1.40 2fy6A1 LYS 103 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2fy6A1 LYS 103 HD3 0.04 0.10 -0.10 -0.04 1.68 1.67 2fy6A1 LYS 103 HE2 -0.76 -0.07 -0.02 -0.04 2.99 2.10 2fy6A1 LYS 103 HE3 -1.27 0.05 0.00 -0.04 2.99 1.73 2fy6A1 LYS 104 H 0.05 0.16 0.17 -0.55 8.42 8.24 2fy6A1 LYS 104 HA 0.03 0.03 0.44 -0.75 4.32 4.07 2fy6A1 LYS 104 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2fy6A1 LYS 104 HB3 0.03 0.06 0.16 -0.04 1.79 2.00 2fy6A1 LYS 104 HG2 0.04 -0.07 0.11 -0.04 1.46 1.51 2fy6A1 LYS 104 HG3 0.05 0.01 -0.11 -0.04 1.46 1.37 2fy6A1 LYS 104 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 2fy6A1 LYS 104 HD3 0.02 0.02 0.04 -0.04 1.68 1.73 2fy6A1 LYS 104 HE2 0.03 -0.03 0.02 -0.04 2.99 2.98 2fy6A1 LYS 104 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2fy6A1 ASP 105 H 0.03 0.17 0.11 -0.55 8.40 8.16 2fy6A1 ASP 105 HA 0.07 -0.02 0.40 -0.75 4.63 4.33 2fy6A1 ASP 105 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 2fy6A1 ASP 105 HB3 0.03 0.07 0.08 -0.04 2.70 2.83 2fy6A1 GLY 106 H 0.12 0.10 0.14 -0.55 8.43 8.25 2fy6A1 GLY 106 HA2 0.08 0.08 0.41 -0.51 4.01 4.08 2fy6A1 GLY 106 HA3 0.07 0.25 0.72 -0.51 4.01 4.53 2fy6A1 ASP 107 H 0.10 0.46 -0.53 -0.55 8.40 7.87 2fy6A1 ASP 107 HA 0.10 0.10 0.41 -0.75 4.63 4.49 2fy6A1 ASP 107 HB2 0.09 0.12 0.05 -0.04 2.71 2.93 2fy6A1 ASP 107 HB3 0.10 -0.03 -0.01 -0.04 2.70 2.71 2fy6A1 PHE 108 H 0.25 0.38 -0.23 -0.55 8.34 8.19 2fy6A1 PHE 108 HA 0.17 0.07 0.36 -0.75 4.62 4.47 2fy6A1 PHE 108 HB2 0.00 0.10 -0.06 -0.04 3.15 3.15 2fy6A1 PHE 108 HB3 0.03 -0.11 -0.01 -0.04 3.06 2.94 2fy6A1 PHE 108 HD2 -0.05 -0.05 -0.10 -0.04 7.28 7.05 2fy6A1 PHE 108 HE2 -0.28 -0.00 -0.09 -0.04 7.38 6.97 2fy6A1 PHE 108 HZ -0.52 0.07 -0.12 -0.04 7.32 6.71 2fy6A1 GLN 109 H 0.29 -0.01 -0.15 -0.55 8.47 8.05 2fy6A1 GLN 109 HA 0.07 0.05 0.44 -0.75 4.36 4.16 2fy6A1 GLN 109 HB2 0.13 0.03 0.13 -0.04 2.15 2.39 2fy6A1 GLN 109 HB3 0.11 0.18 0.08 -0.04 2.02 2.35 2fy6A1 GLN 109 HG2 0.15 0.20 0.14 -0.04 2.40 2.85 2fy6A1 GLN 109 HG3 0.30 -0.04 0.10 -0.04 2.39 2.71 2fy6A1 GLN 109 HE21 0.08 -0.09 0.07 -0.04 6.97 6.99 2fy6A1 GLN 109 HE22 0.10 0.18 0.05 -0.04 7.69 7.97 2fy6A1 LYS 110 H 0.10 0.40 -0.31 -0.55 8.42 8.06 2fy6A1 LYS 110 HA 0.02 0.08 0.43 -0.75 4.32 4.10 2fy6A1 LYS 110 HB2 0.10 0.05 0.13 -0.04 1.87 2.10 2fy6A1 LYS 110 HB3 0.05 -0.01 0.00 -0.04 1.79 1.80 2fy6A1 LYS 110 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2fy6A1 LYS 110 HG3 0.07 0.18 0.07 -0.04 1.46 1.74 2fy6A1 LYS 110 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.58 2fy6A1 LYS 110 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2fy6A1 LYS 110 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2fy6A1 LYS 110 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2fy6A1 TRP 111 H 0.21 0.38 -0.17 -0.55 7.97 7.84 2fy6A1 TRP 111 HA -0.03 0.06 0.45 -0.75 4.62 4.34 2fy6A1 TRP 111 HB2 -0.01 -0.02 0.13 -0.04 3.23 3.29 2fy6A1 TRP 111 HB3 -0.13 0.07 0.26 -0.04 3.23 3.39 2fy6A1 TRP 111 HD1 0.02 0.01 0.02 -0.04 7.22 7.22 2fy6A1 TRP 111 HE1 0.05 0.02 -0.03 -0.04 10.20 10.20 2fy6A1 TRP 111 HE3 -0.55 0.09 -0.00 -0.04 7.59 7.09 2fy6A1 TRP 111 HZ2 0.13 0.04 -0.03 -0.04 7.44 7.55 2fy6A1 TRP 111 HZ3 0.23 -0.04 -0.07 -0.04 7.13 7.21 2fy6A1 TRP 111 HH2 0.43 0.01 -0.05 -0.04 7.19 7.54 2fy6A1 TYR 112 H -0.03 0.61 -0.04 -0.55 8.29 8.28 2fy6A1 TYR 112 HA -1.25 0.01 0.25 -0.75 4.56 2.81 2fy6A1 TYR 112 HB2 -0.59 -0.07 0.03 -0.04 3.06 2.39 2fy6A1 TYR 112 HB3 -0.29 0.07 0.04 -0.04 2.98 2.75 2fy6A1 TYR 112 HD2 -0.06 -0.00 -0.10 -0.04 7.15 6.95 2fy6A1 TYR 112 HE2 0.08 0.01 -0.08 -0.04 6.85 6.82 2fy6A1 ALA 113 H -0.14 0.44 -0.35 -0.55 8.40 7.81 2fy6A1 ALA 113 HA -0.22 0.01 0.43 -0.75 4.34 3.80 2fy6A1 ALA 113 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2fy6A1 GLY 114 H -0.43 0.35 -0.61 -0.55 8.43 7.20 2fy6A1 GLY 114 HA2 -0.22 0.04 0.53 -0.51 4.01 3.85 2fy6A1 GLY 114 HA3 -0.30 -0.03 0.30 -0.51 4.01 3.47 2fy6A1 LEU 115 H -0.62 0.49 -0.23 -0.55 8.37 7.47 2fy6A1 LEU 115 HA -0.33 0.11 0.73 -0.75 4.35 4.11 2fy6A1 LEU 115 HB2 -0.74 0.13 0.08 -0.04 1.64 1.07 2fy6A1 LEU 115 HB3 -0.19 -0.13 0.04 -0.04 1.64 1.32 2fy6A1 LEU 115 HG -0.18 0.00 -0.01 -0.04 1.64 1.41 2fy6A1 LEU 115 HD13 -0.89 -0.02 -0.15 -0.04 0.93 -0.18 2fy6A1 LEU 115 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2fy6A1 ASN 116 H -0.60 0.11 0.03 -0.55 8.53 7.53 2fy6A1 ASN 116 HA -0.33 0.20 0.88 -0.75 4.76 4.76 2fy6A1 ASN 116 HB2 -0.27 0.10 -0.18 -0.04 2.88 2.50 2fy6A1 ASN 116 HB3 -0.37 -0.04 0.15 -0.04 2.79 2.48 2fy6A1 ASN 116 HD21 -0.14 -0.01 -0.02 -0.04 7.03 6.81 2fy6A1 ASN 116 HD22 -0.22 -0.03 0.04 -0.04 7.74 7.49 2fy6A1 TYR 117 H -0.15 0.25 -0.15 -0.55 8.29 7.69 2fy6A1 TYR 117 HA -0.07 0.15 0.67 -0.75 4.56 4.56 2fy6A1 TYR 117 HB2 0.01 0.03 0.05 -0.04 3.06 3.12 2fy6A1 TYR 117 HB3 -0.05 0.00 0.09 -0.04 2.98 2.98 2fy6A1 TYR 117 HD2 -0.13 0.02 -0.12 -0.04 7.15 6.88 2fy6A1 TYR 117 HE2 -0.12 -0.02 -0.05 -0.04 6.85 6.61 2fy6A1 PRO 118 HA 0.03 0.09 0.39 -0.51 4.44 4.44 2fy6A1 PRO 118 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 2fy6A1 PRO 118 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2fy6A1 PRO 118 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 2fy6A1 PRO 118 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 2fy6A1 PRO 118 HD2 -0.08 0.18 -0.08 -0.04 3.68 3.66 2fy6A1 PRO 118 HD3 -0.12 0.09 -0.18 -0.04 3.65 3.40 2fy6A1 LYS 119 H 0.05 0.04 -0.36 -0.55 8.42 7.61 2fy6A1 LYS 119 HA 0.08 0.21 0.73 -0.75 4.32 4.59 2fy6A1 LYS 119 HB2 0.06 -0.05 -0.02 -0.04 1.87 1.81 2fy6A1 LYS 119 HB3 0.07 0.09 0.10 -0.04 1.79 2.01 2fy6A1 LYS 119 HG2 0.04 -0.10 -0.15 -0.04 1.46 1.22 2fy6A1 LYS 119 HG3 0.05 0.00 -0.04 -0.04 1.46 1.44 2fy6A1 LYS 119 HD2 0.08 0.05 0.00 -0.04 1.69 1.79 2fy6A1 LYS 119 HD3 0.09 0.09 -0.07 -0.04 1.68 1.74 2fy6A1 LYS 119 HE2 0.04 -0.04 -0.08 -0.04 2.99 2.87 2fy6A1 LYS 119 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 2fy6A1 LEU 120 H 0.07 0.47 -0.30 -0.55 8.37 8.06 2fy6A1 LEU 120 HA -0.04 0.25 0.79 -0.75 4.35 4.60 2fy6A1 LEU 120 HB2 -0.01 -0.10 -0.00 -0.04 1.64 1.48 2fy6A1 LEU 120 HB3 0.09 0.09 0.13 -0.04 1.64 1.91 2fy6A1 LEU 120 HG -0.09 0.05 -0.43 -0.04 1.64 1.12 2fy6A1 LEU 120 HD13 -0.18 0.00 -0.20 -0.04 0.93 0.52 2fy6A1 LEU 120 HD23 -0.33 -0.02 -0.08 -0.04 0.89 0.42 2fy6A1 PRO 121 HA -0.48 0.01 0.52 -0.51 4.44 3.97 2fy6A1 PRO 121 HB2 -0.28 -0.18 0.28 -0.04 2.28 2.06 2fy6A1 PRO 121 HB3 -1.00 0.01 0.10 -0.04 2.02 1.09 2fy6A1 PRO 121 HG2 -0.14 0.33 0.28 -0.04 2.03 2.47 2fy6A1 PRO 121 HG3 -0.47 0.04 0.05 -0.04 2.03 1.61 2fy6A1 PRO 121 HD2 -0.11 0.03 0.25 -0.04 3.68 3.81 2fy6A1 PRO 121 HD3 -0.07 0.42 0.36 -0.04 3.65 4.31 2fy6A1 VAL 122 H -0.11 0.13 0.15 -0.55 8.24 7.87 2fy6A1 VAL 122 HA 0.01 0.27 0.94 -0.75 4.13 4.59 2fy6A1 VAL 122 HB -0.01 -0.11 0.19 -0.04 2.12 2.14 2fy6A1 VAL 122 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2fy6A1 VAL 122 HG23 -0.03 0.08 -0.25 -0.04 0.95 0.70 2fy6A1 VAL 123 H -0.09 0.80 0.24 -0.55 8.24 8.64 2fy6A1 VAL 123 HA -0.03 0.08 0.63 -0.75 4.13 4.06 2fy6A1 VAL 123 HB -0.11 -0.00 0.10 -0.04 2.12 2.07 2fy6A1 VAL 123 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.68 2fy6A1 VAL 123 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 2fy6A1 THR 124 H -0.04 0.60 0.35 -0.55 8.28 8.65 2fy6A1 THR 124 HA -0.24 0.27 1.05 -0.75 4.39 4.71 2fy6A1 THR 124 HB -0.12 -0.11 0.01 -0.04 4.32 4.06 2fy6A1 THR 124 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 2fy6A1 ASP 125 H -0.20 0.70 0.32 -0.55 8.40 8.68 2fy6A1 ASP 125 HA -0.08 0.23 0.88 -0.75 4.63 4.90 2fy6A1 ASP 125 HB2 -0.08 0.11 -0.11 -0.04 2.71 2.59 2fy6A1 ASP 125 HB3 -0.11 -0.02 0.14 -0.04 2.70 2.67 2fy6A1 ASN 126 H -0.07 0.26 0.00 -0.55 8.53 8.17 2fy6A1 ASN 126 HA -0.07 0.05 0.43 -0.75 4.76 4.43 2fy6A1 ASN 126 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.92 2fy6A1 ASN 126 HB3 -0.03 0.06 0.16 -0.04 2.79 2.93 2fy6A1 ASN 126 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 2fy6A1 ASN 126 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2fy6A1 GLY 127 H -0.03 0.69 0.20 -0.55 8.43 8.75 2fy6A1 GLY 127 HA2 0.01 0.07 0.26 -0.51 4.01 3.85 2fy6A1 GLY 127 HA3 -0.05 0.14 0.66 -0.51 4.01 4.24 2fy6A1 GLY 128 H -0.16 0.69 -0.20 -0.55 8.43 8.20 2fy6A1 GLY 128 HA2 -0.32 -0.01 0.28 -0.51 4.01 3.44 2fy6A1 GLY 128 HA3 -1.14 0.07 0.36 -0.51 4.01 2.79 2fy6A1 THR 129 H -0.18 0.17 -0.22 -0.55 8.28 7.50 2fy6A1 THR 129 HA -0.17 0.15 0.29 -0.75 4.39 3.91 2fy6A1 THR 129 HB -0.09 -0.07 0.03 -0.04 4.32 4.15 2fy6A1 THR 129 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 2fy6A1 ILE 130 H -0.09 0.07 -0.16 -0.55 8.25 7.51 2fy6A1 ILE 130 HA -0.03 0.14 0.37 -0.75 4.18 3.91 2fy6A1 ILE 130 HB 0.13 -0.06 -0.05 -0.04 1.89 1.87 2fy6A1 ILE 130 HG12 0.01 0.05 -0.07 -0.04 1.49 1.43 2fy6A1 ILE 130 HG13 -0.02 -0.09 -0.06 -0.04 1.21 0.99 2fy6A1 ILE 130 HG23 0.19 0.03 -0.20 -0.04 0.93 0.91 2fy6A1 ILE 130 HD13 0.02 0.03 -0.17 -0.04 0.88 0.71 2fy6A1 ALA 131 H -0.18 0.01 -0.32 -0.55 8.40 7.36 2fy6A1 ALA 131 HA -0.47 0.05 0.28 -0.75 4.34 3.44 2fy6A1 ALA 131 HB3 -0.27 0.05 -0.01 -0.04 1.41 1.14 2fy6A1 GLN 132 H -0.37 0.56 -0.22 -0.55 8.47 7.90 2fy6A1 GLN 132 HA -0.04 0.05 0.45 -0.75 4.36 4.07 2fy6A1 GLN 132 HB2 -0.16 0.10 0.13 -0.04 2.15 2.17 2fy6A1 GLN 132 HB3 -0.06 -0.03 -0.01 -0.04 2.02 1.88 2fy6A1 GLN 132 HG2 0.06 -0.06 0.04 -0.04 2.40 2.40 2fy6A1 GLN 132 HG3 -0.60 0.12 0.10 -0.04 2.39 1.97 2fy6A1 GLN 132 HE21 -0.09 -0.11 -0.06 -0.04 6.97 6.67 2fy6A1 GLN 132 HE22 -0.40 0.25 -0.09 -0.04 7.69 7.41 2fy6A1 SER 133 H -0.11 0.42 -0.15 -0.55 8.46 8.07 2fy6A1 SER 133 HA -0.04 0.01 0.40 -0.75 4.49 4.10 2fy6A1 SER 133 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 2fy6A1 SER 133 HB3 -0.04 0.10 0.17 -0.04 3.93 4.12 2fy6A1 LEU 134 H -0.11 0.38 -0.34 -0.55 8.37 7.76 2fy6A1 LEU 134 HA -0.03 0.13 0.65 -0.75 4.35 4.34 2fy6A1 LEU 134 HB2 -0.23 -0.04 -0.04 -0.04 1.64 1.29 2fy6A1 LEU 134 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 2fy6A1 LEU 134 HG -0.02 0.11 -0.07 -0.04 1.64 1.62 2fy6A1 LEU 134 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 2fy6A1 LEU 134 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 2fy6A1 ASN 135 H -0.07 0.29 -0.47 -0.55 8.53 7.72 2fy6A1 ASN 135 HA -0.03 0.02 0.31 -0.75 4.76 4.31 2fy6A1 ASN 135 HB2 -0.02 0.02 -0.19 -0.04 2.88 2.65 2fy6A1 ASN 135 HB3 -0.03 0.14 0.07 -0.04 2.79 2.94 2fy6A1 ASN 135 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 2fy6A1 ASN 135 HD22 -0.01 0.03 0.07 -0.04 7.74 7.78 2fy6A1 ILE 136 H -0.14 0.60 -0.04 -0.55 8.25 8.12 2fy6A1 ILE 136 HA -0.12 0.05 0.46 -0.75 4.18 3.82 2fy6A1 ILE 136 HB -0.23 -0.10 0.04 -0.04 1.89 1.56 2fy6A1 ILE 136 HG12 -0.45 0.06 -0.10 -0.04 1.49 0.95 2fy6A1 ILE 136 HG13 -1.36 -0.09 -0.09 -0.04 1.21 -0.37 2fy6A1 ILE 136 HG23 -0.17 -0.02 -0.18 -0.04 0.93 0.52 2fy6A1 ILE 136 HD13 -0.19 0.03 -0.15 -0.04 0.88 0.52 2fy6A1 SER 137 H -0.10 0.02 0.20 -0.55 8.46 8.04 2fy6A1 SER 137 HA -0.14 0.18 0.83 -0.75 4.49 4.60 2fy6A1 SER 137 HB2 -0.06 -0.05 0.06 -0.04 3.95 3.85 2fy6A1 SER 137 HB3 -0.05 0.10 -0.19 -0.04 3.93 3.75 2fy6A1 VAL 138 H -0.13 0.07 0.16 -0.55 8.24 7.80 2fy6A1 VAL 138 HA -0.08 0.20 0.90 -0.75 4.13 4.40 2fy6A1 VAL 138 HB 0.00 0.02 -0.09 -0.04 2.12 2.01 2fy6A1 VAL 138 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 2fy6A1 VAL 138 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 2fy6A1 TYR 139 H 0.09 0.20 0.13 -0.55 8.29 8.16 2fy6A1 TYR 139 HA 0.03 0.16 0.80 -0.75 4.56 4.79 2fy6A1 TYR 139 HB2 -0.26 -0.03 0.05 -0.04 3.06 2.78 2fy6A1 TYR 139 HB3 -0.14 -0.05 0.03 -0.04 2.98 2.78 2fy6A1 TYR 139 HD2 -0.13 0.06 -0.18 -0.04 7.15 6.86 2fy6A1 TYR 139 HE2 0.13 0.05 -0.18 -0.04 6.85 6.81 2fy6A1 PRO 140 HA 0.25 0.20 0.49 -0.51 4.44 4.87 2fy6A1 PRO 140 HB2 -0.02 0.13 0.01 -0.04 2.28 2.36 2fy6A1 PRO 140 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 2fy6A1 PRO 140 HG2 0.23 0.07 -0.48 -0.04 2.03 1.81 2fy6A1 PRO 140 HG3 0.12 0.02 -0.07 -0.04 2.03 2.07 2fy6A1 PRO 140 HD2 0.11 0.05 0.36 -0.04 3.68 4.15 2fy6A1 PRO 140 HD3 0.05 -0.03 -0.03 -0.04 3.65 3.60 2fy6A1 SER 141 H 0.12 0.46 0.39 -0.55 8.46 8.88 2fy6A1 SER 141 HA 0.27 0.22 0.78 -0.75 4.49 5.01 2fy6A1 SER 141 HB2 0.18 -0.09 0.09 -0.04 3.95 4.09 2fy6A1 SER 141 HB3 0.15 0.06 0.06 -0.04 3.93 4.16 2fy6A1 TRP 142 H 0.44 0.81 0.40 -0.55 7.97 9.07 2fy6A1 TRP 142 HA 0.21 0.36 1.29 -0.75 4.62 5.73 2fy6A1 TRP 142 HB2 0.11 -0.04 0.05 -0.04 3.23 3.31 2fy6A1 TRP 142 HB3 0.10 0.04 -0.03 -0.04 3.23 3.30 2fy6A1 TRP 142 HD1 0.11 0.26 -0.25 -0.04 7.22 7.30 2fy6A1 TRP 142 HE1 0.06 -0.13 -0.07 -0.04 10.20 10.02 2fy6A1 TRP 142 HE3 0.05 0.05 -0.23 -0.04 7.59 7.43 2fy6A1 TRP 142 HZ2 -0.09 -0.04 -0.07 -0.04 7.44 7.20 2fy6A1 TRP 142 HZ3 0.04 0.08 -0.18 -0.04 7.13 7.02 2fy6A1 TRP 142 HH2 0.10 0.00 -0.09 -0.04 7.19 7.16 2fy6A1 ALA 143 H 0.33 0.57 0.41 -0.55 8.40 9.16 2fy6A1 ALA 143 HA 0.22 0.35 1.18 -0.75 4.34 5.34 2fy6A1 ALA 143 HB3 0.30 -0.02 0.01 -0.04 1.41 1.66 2fy6A1 LEU 144 H 0.14 0.63 0.38 -0.55 8.37 8.97 2fy6A1 LEU 144 HA 0.13 0.30 1.06 -0.75 4.35 5.09 2fy6A1 LEU 144 HB2 0.10 -0.00 -0.05 -0.04 1.64 1.65 2fy6A1 LEU 144 HB3 0.08 -0.09 0.18 -0.04 1.64 1.76 2fy6A1 LEU 144 HG 0.06 -0.07 -0.29 -0.04 1.64 1.30 2fy6A1 LEU 144 HD13 0.08 0.04 -0.20 -0.04 0.93 0.80 2fy6A1 LEU 144 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2fy6A1 ILE 145 H 0.08 0.87 0.32 -0.55 8.25 8.97 2fy6A1 ILE 145 HA 0.06 0.11 0.94 -0.75 4.18 4.54 2fy6A1 ILE 145 HB 0.06 -0.04 0.10 -0.04 1.89 1.97 2fy6A1 ILE 145 HG12 0.09 0.11 -0.13 -0.04 1.49 1.51 2fy6A1 ILE 145 HG13 0.07 -0.03 -0.14 -0.04 1.21 1.07 2fy6A1 ILE 145 HG23 0.05 0.02 -0.28 -0.04 0.93 0.68 2fy6A1 ILE 145 HD13 0.10 -0.00 -0.25 -0.04 0.88 0.69 2fy6A1 GLY 146 H 0.04 0.75 0.27 -0.55 8.43 8.95 2fy6A1 GLY 146 HA2 0.04 0.11 0.46 -0.51 4.01 4.10 2fy6A1 GLY 146 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 2fy6A1 LYS 147 H 0.03 0.17 0.13 -0.55 8.42 8.19 2fy6A1 LYS 147 HA 0.03 0.34 0.14 -0.75 4.32 4.08 2fy6A1 LYS 147 HB2 0.02 0.08 -0.15 -0.04 1.87 1.79 2fy6A1 LYS 147 HB3 0.03 0.04 -0.21 -0.04 1.79 1.61 2fy6A1 LYS 147 HG2 0.02 -0.12 0.07 -0.04 1.46 1.39 2fy6A1 LYS 147 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.28 2fy6A1 LYS 147 HD2 0.02 0.08 0.01 -0.04 1.69 1.75 2fy6A1 LYS 147 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.59 2fy6A1 LYS 147 HE2 0.02 0.10 -0.06 -0.04 2.99 3.01 2fy6A1 LYS 147 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2fy6A1 ASP 148 H 0.03 -0.05 -0.43 -0.55 8.40 7.39 2fy6A1 ASP 148 HA 0.02 0.20 0.57 -0.75 4.63 4.67 2fy6A1 ASP 148 HB2 0.02 -0.08 0.01 -0.04 2.71 2.62 2fy6A1 ASP 148 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 2fy6A1 GLY 149 H 0.03 0.73 -0.38 -0.55 8.43 8.27 2fy6A1 GLY 149 HA2 0.04 0.05 0.24 -0.51 4.01 3.82 2fy6A1 GLY 149 HA3 0.03 0.13 0.70 -0.51 4.01 4.37 2fy6A1 ASP 150 H 0.03 -0.02 -0.19 -0.55 8.40 7.67 2fy6A1 ASP 150 HA 0.03 0.14 0.61 -0.75 4.63 4.66 2fy6A1 ASP 150 HB2 0.02 0.10 -0.01 -0.04 2.71 2.79 2fy6A1 ASP 150 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2fy6A1 VAL 151 H 0.04 0.16 0.18 -0.55 8.24 8.06 2fy6A1 VAL 151 HA 0.06 0.08 0.62 -0.75 4.13 4.14 2fy6A1 VAL 151 HB 0.04 -0.01 0.16 -0.04 2.12 2.27 2fy6A1 VAL 151 HG13 0.06 0.00 -0.16 -0.04 0.97 0.84 2fy6A1 VAL 151 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2fy6A1 GLN 152 H 0.06 0.61 0.49 -0.55 8.47 9.09 2fy6A1 GLN 152 HA 0.04 0.16 0.91 -0.75 4.36 4.71 2fy6A1 GLN 152 HB2 0.05 0.08 0.07 -0.04 2.15 2.30 2fy6A1 GLN 152 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 2fy6A1 GLN 152 HG2 0.03 -0.02 -0.15 -0.04 2.40 2.23 2fy6A1 GLN 152 HG3 0.04 0.05 0.06 -0.04 2.39 2.50 2fy6A1 GLN 152 HE21 0.02 0.01 0.04 -0.04 6.97 6.99 2fy6A1 GLN 152 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2fy6A1 ARG 153 H 0.07 0.24 0.28 -0.55 8.46 8.50 2fy6A1 ARG 153 HA 0.05 0.11 0.62 -0.75 4.34 4.37 2fy6A1 ARG 153 HB2 0.05 0.21 -0.17 -0.04 1.90 1.94 2fy6A1 ARG 153 HB3 0.07 -0.13 0.04 -0.04 1.80 1.74 2fy6A1 ARG 153 HG2 0.05 0.06 -0.01 -0.04 1.67 1.73 2fy6A1 ARG 153 HG3 0.07 -0.10 -0.27 -0.04 1.67 1.34 2fy6A1 ARG 153 HD2 0.04 -0.12 0.14 -0.04 3.22 3.25 2fy6A1 ARG 153 HD3 0.03 0.14 0.13 -0.04 3.22 3.48 2fy6A1 ILE 154 H 0.07 0.28 0.16 -0.55 8.25 8.21 2fy6A1 ILE 154 HA 0.14 0.26 1.11 -0.75 4.18 4.94 2fy6A1 ILE 154 HB 0.05 -0.02 0.13 -0.04 1.89 2.02 2fy6A1 ILE 154 HG12 0.09 0.01 -0.05 -0.04 1.49 1.49 2fy6A1 ILE 154 HG13 0.06 -0.12 -0.34 -0.04 1.21 0.77 2fy6A1 ILE 154 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2fy6A1 ILE 154 HD13 0.01 0.02 -0.02 -0.04 0.88 0.86 2fy6A1 VAL 155 H 0.21 0.99 0.38 -0.55 8.24 9.27 2fy6A1 VAL 155 HA 0.10 0.16 1.03 -0.75 4.13 4.67 2fy6A1 VAL 155 HB 0.23 -0.07 0.08 -0.04 2.12 2.32 2fy6A1 VAL 155 HG13 0.09 0.02 -0.18 -0.04 0.97 0.86 2fy6A1 VAL 155 HG23 0.08 0.01 -0.17 -0.04 0.95 0.82 2fy6A1 LYS 156 H 0.09 0.16 0.17 -0.55 8.42 8.29 2fy6A1 LYS 156 HA 0.13 0.07 0.81 -0.75 4.32 4.57 2fy6A1 LYS 156 HB2 0.06 -0.00 0.15 -0.04 1.87 2.04 2fy6A1 LYS 156 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2fy6A1 LYS 156 HG2 0.04 -0.03 0.02 -0.04 1.46 1.44 2fy6A1 LYS 156 HG3 0.05 0.03 -0.03 -0.04 1.46 1.47 2fy6A1 LYS 156 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2fy6A1 LYS 156 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 2fy6A1 LYS 156 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2fy6A1 LYS 156 HE3 0.03 0.05 0.03 -0.04 2.99 3.07 2fy6A1 GLY 157 H 0.16 0.37 0.31 -0.55 8.43 8.72 2fy6A1 GLY 157 HA2 0.14 0.00 0.26 -0.51 4.01 3.90 2fy6A1 GLY 157 HA3 0.13 0.09 0.60 -0.51 4.01 4.32 2fy6A1 SER 158 H 0.14 0.04 0.10 -0.55 8.46 8.19 2fy6A1 SER 158 HA 0.38 0.06 0.41 -0.75 4.49 4.59 2fy6A1 SER 158 HB2 0.11 -0.03 -0.00 -0.04 3.95 3.99 2fy6A1 SER 158 HB3 0.13 0.05 0.00 -0.04 3.93 4.07 2fy6A1 ILE 159 H 0.21 0.22 0.13 -0.55 8.25 8.27 2fy6A1 ILE 159 HA 0.02 0.17 0.75 -0.75 4.18 4.36 2fy6A1 ILE 159 HB -0.21 -0.09 -0.05 -0.04 1.89 1.51 2fy6A1 ILE 159 HG12 -1.13 -0.02 -0.05 -0.04 1.49 0.25 2fy6A1 ILE 159 HG13 -0.27 -0.03 -0.28 -0.04 1.21 0.59 2fy6A1 ILE 159 HG23 -0.14 0.05 -0.30 -0.04 0.93 0.51 2fy6A1 ILE 159 HD13 -1.32 0.01 -0.18 -0.04 0.88 -0.64 2fy6A1 ASN 160 H 0.03 0.09 0.10 -0.55 8.53 8.21 2fy6A1 ASN 160 HA 0.37 0.28 0.84 -0.75 4.76 5.49 2fy6A1 ASN 160 HB2 0.13 -0.06 0.16 -0.04 2.88 3.07 2fy6A1 ASN 160 HB3 0.11 0.12 0.03 -0.04 2.79 3.00 2fy6A1 ASN 160 HD21 0.02 0.07 -0.00 -0.04 7.03 7.07 2fy6A1 ASN 160 HD22 0.05 0.08 -0.01 -0.04 7.74 7.82 2fy6A1 GLU 161 H 0.26 0.21 0.13 -0.55 8.60 8.65 2fy6A1 GLU 161 HA -0.73 0.14 0.33 -0.75 4.29 3.28 2fy6A1 GLU 161 HB2 0.13 0.06 0.13 -0.04 2.09 2.36 2fy6A1 GLU 161 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 2fy6A1 GLU 161 HG2 -0.18 0.01 -0.19 -0.04 2.34 1.93 2fy6A1 GLU 161 HG3 -0.30 0.05 0.00 -0.04 2.34 2.05 2fy6A1 ALA 162 H -0.04 0.09 -0.14 -0.55 8.40 7.77 2fy6A1 ALA 162 HA -0.09 0.13 0.37 -0.75 4.34 3.99 2fy6A1 ALA 162 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2fy6A1 GLN 163 H -0.07 0.05 -0.26 -0.55 8.47 7.64 2fy6A1 GLN 163 HA -0.07 0.01 0.46 -0.75 4.36 4.01 2fy6A1 GLN 163 HB2 -0.09 -0.02 0.11 -0.04 2.15 2.11 2fy6A1 GLN 163 HB3 -0.08 0.10 0.01 -0.04 2.02 2.01 2fy6A1 GLN 163 HG2 -0.03 0.01 0.02 -0.04 2.40 2.37 2fy6A1 GLN 163 HG3 -0.02 -0.10 0.03 -0.04 2.39 2.25 2fy6A1 GLN 163 HE21 0.02 0.07 0.01 -0.04 6.97 7.02 2fy6A1 GLN 163 HE22 0.00 0.14 -0.00 -0.04 7.69 7.78 2fy6A1 ALA 164 H -0.26 0.48 -0.22 -0.55 8.40 7.85 2fy6A1 ALA 164 HA -0.32 0.07 0.36 -0.75 4.34 3.70 2fy6A1 ALA 164 HB3 -0.70 0.03 -0.05 -0.04 1.41 0.65 2fy6A1 LEU 165 H -0.14 0.52 -0.14 -0.55 8.37 8.07 2fy6A1 LEU 165 HA -0.05 0.11 0.41 -0.75 4.35 4.06 2fy6A1 LEU 165 HB2 -0.13 0.05 0.11 -0.04 1.64 1.63 2fy6A1 LEU 165 HB3 -0.14 -0.01 -0.01 -0.04 1.64 1.43 2fy6A1 LEU 165 HG -0.28 0.09 0.01 -0.04 1.64 1.41 2fy6A1 LEU 165 HD13 -0.21 -0.04 -0.07 -0.04 0.93 0.57 2fy6A1 LEU 165 HD23 -0.56 -0.01 -0.05 -0.04 0.89 0.23 2fy6A1 ALA 166 H -0.08 0.34 -0.31 -0.55 8.40 7.81 2fy6A1 ALA 166 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2fy6A1 ALA 166 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 2fy6A1 LEU 167 H -0.07 0.42 -0.30 -0.55 8.37 7.88 2fy6A1 LEU 167 HA -0.01 0.13 0.20 -0.75 4.35 3.91 2fy6A1 LEU 167 HB2 -0.07 0.03 0.04 -0.04 1.64 1.60 2fy6A1 LEU 167 HB3 -0.07 0.14 0.04 -0.04 1.64 1.71 2fy6A1 LEU 167 HG 0.03 -0.00 -0.24 -0.04 1.64 1.38 2fy6A1 LEU 167 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2fy6A1 LEU 167 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 2fy6A1 ILE 168 H -0.01 0.31 -0.45 -0.55 8.25 7.55 2fy6A1 ILE 168 HA 0.03 0.05 0.34 -0.75 4.18 3.84 2fy6A1 ILE 168 HB 0.02 0.05 0.05 -0.04 1.89 1.97 2fy6A1 ILE 168 HG12 0.06 0.21 -0.01 -0.04 1.49 1.71 2fy6A1 ILE 168 HG13 0.20 -0.03 -0.07 -0.04 1.21 1.27 2fy6A1 ILE 168 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2fy6A1 ILE 168 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.73 2fy6A1 ARG 169 H -0.02 0.40 -0.24 -0.55 8.46 8.05 2fy6A1 ARG 169 HA -0.02 -0.01 0.42 -0.75 4.34 3.99 2fy6A1 ARG 169 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2fy6A1 ARG 169 HB3 -0.03 0.06 0.18 -0.04 1.80 1.97 2fy6A1 ARG 169 HG2 -0.02 -0.00 -0.28 -0.04 1.67 1.33 2fy6A1 ARG 169 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2fy6A1 ARG 169 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.07 2fy6A1 ARG 169 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2fy6A1 ASP 170 H -0.01 0.72 -0.23 -0.55 8.40 8.34 2fy6A1 ASP 170 HA 0.00 0.15 0.63 -0.75 4.63 4.66 2fy6A1 ASP 170 HB2 -0.00 0.09 -0.14 -0.04 2.71 2.62 2fy6A1 ASP 170 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 2fy6A1 PRO 171 HA 0.02 0.16 0.39 -0.51 4.44 4.50 2fy6A1 PRO 171 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 2fy6A1 PRO 171 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 2fy6A1 PRO 171 HG2 0.02 -0.04 0.04 -0.04 2.03 2.02 2fy6A1 PRO 171 HG3 0.03 0.12 0.01 -0.04 2.03 2.15 2fy6A1 PRO 171 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 2fy6A1 PRO 171 HD3 0.01 0.28 -0.01 -0.04 3.65 3.89 2fy6A1 ASN 172 H 0.01 0.00 -0.48 -0.55 8.53 7.52 2fy6A1 ASN 172 HA 0.02 0.17 0.42 -0.75 4.76 4.62 2fy6A1 ASN 172 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.76 2fy6A1 ASN 172 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 2fy6A1 ASN 172 HD21 0.01 0.01 -0.01 -0.04 7.03 7.01 2fy6A1 ASN 172 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 2fy6A1 ALA 173 H 0.00 0.38 -0.33 -0.55 8.40 7.91 2fy6A1 ALA 173 HA -0.00 -0.03 0.33 -0.75 4.34 3.89 2fy6A1 ALA 173 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 2fy6A1 ASP 174 H -0.00 0.10 0.09 -0.55 8.40 8.04 2fy6A1 ASP 174 HA 0.00 0.12 0.63 -0.75 4.63 4.63 2fy6A1 ASP 174 HB2 -0.00 -0.05 0.20 -0.04 2.71 2.81 2fy6A1 ASP 174 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 2fy6A1 LEU 175 H -0.01 0.24 -0.02 -0.55 8.37 8.05 2fy6A1 LEU 175 HA -0.03 0.10 0.09 -0.75 4.35 3.75 2fy6A1 LEU 175 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2fy6A1 LEU 175 HB3 -0.04 -0.09 0.08 -0.04 1.64 1.54 2fy6A1 LEU 175 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2fy6A1 LEU 175 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 2fy6A1 LEU 175 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60