============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 3 1.000 63.102 26.736 -0.524 -99.200 -91.000 HIS 7 0.900 60.979 36.698 10.598 -99.200 -91.000 HIS 28 0.900 36.562 17.707 -6.504 -99.200 -91.000 HIS 33 0.900 29.445 17.069 -7.047 -99.200 -91.000 PHE 47 1.000 37.446 25.833 7.651 -99.200 -91.000 PHE 51 1.000 47.834 23.975 -2.404 -99.200 -91.000 TRP 52 1.040 49.804 18.768 -3.139 -99.200 -91.000 TRP6 52 1.020 51.949 17.810 -3.427 -99.200 -91.000 PHE 58 1.000 38.232 20.816 5.188 -99.200 -91.000 TRP 59 1.040 38.662 14.375 -2.068 -99.200 -91.000 TRP6 59 1.020 40.806 15.149 -2.713 -99.200 -91.000 TYR 65 0.840 28.639 21.078 -6.262 -99.200 -91.000 TYR 71 0.840 48.450 29.316 -4.618 -99.200 -91.000 TYR 75 0.840 49.769 41.630 2.287 -99.200 -91.000 TYR 81 0.840 53.567 24.885 -5.043 -99.200 -91.000 HIS 91 0.900 47.771 35.506 -1.564 -99.200 -91.000 TYR 99 0.840 29.414 24.898 4.380 -99.200 -91.000 TYR 106 0.840 32.085 28.040 9.455 -99.200 -91.000 PHE 113 1.000 41.085 25.514 11.271 -99.200 -91.000 TRP 114 1.040 39.018 24.918 15.716 -99.200 -91.000 TRP6 114 1.020 40.916 26.266 16.144 -99.200 -91.000 HIS 117 0.900 44.928 23.104 11.787 -99.200 -91.000 HIS 129 0.900 60.149 23.911 9.439 -99.200 -91.000 TYR 133 0.840 54.161 24.901 3.731 -99.200 -91.000 TYR 138 0.840 42.232 33.137 5.525 -99.200 -91.000 PHE 155 1.000 41.834 22.410 19.286 -99.200 -91.000 HIS 167 0.900 48.188 32.731 22.098 -99.200 -91.000 PHE 178 1.000 40.544 29.454 -2.955 -99.200 -91.000 TYR 179 0.840 43.982 36.092 -5.751 -99.200 -91.000 TYR 180 0.840 39.249 28.303 -7.896 -99.200 -91.000 HIS 185 0.900 50.497 22.297 -6.677 -99.200 -91.000 TYR 188 0.840 50.278 15.818 -6.074 -99.200 -91.000 HIS 190 0.900 40.440 11.185 -7.585 -99.200 -91.000 TYR 194 0.840 52.724 9.620 -6.739 -99.200 -91.000 TYR 196 0.840 50.014 14.766 2.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ff3A1 SER 1 HA 0.00 -0.10 0.25 -0.75 4.49 3.88 1ff3A1 SER 1 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1ff3A1 SER 1 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1ff3A1 LEU 2 H 0.11 0.05 0.15 -0.55 8.37 8.13 1ff3A1 LEU 2 HA 0.07 0.24 0.95 -0.75 4.35 4.86 1ff3A1 LEU 2 HB2 0.22 -0.03 0.06 -0.04 1.64 1.85 1ff3A1 LEU 2 HB3 0.09 -0.03 0.12 -0.04 1.64 1.78 1ff3A1 LEU 2 HG 0.07 -0.01 -0.11 -0.04 1.64 1.55 1ff3A1 LEU 2 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 1ff3A1 LEU 2 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1ff3A1 PHE 3 H 0.07 0.15 0.13 -0.55 8.34 8.13 1ff3A1 PHE 3 HA -0.04 0.23 0.62 -0.75 4.62 4.68 1ff3A1 PHE 3 HB2 -0.06 0.06 0.03 -0.04 3.15 3.14 1ff3A1 PHE 3 HB3 -0.04 0.04 -0.24 -0.04 3.06 2.79 1ff3A1 PHE 3 HD2 -0.01 -0.08 -0.07 -0.04 7.28 7.08 1ff3A1 PHE 3 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1ff3A1 PHE 3 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 1ff3A1 ASP 4 H 0.05 0.59 0.25 -0.55 8.40 8.74 1ff3A1 ASP 4 HA -0.03 -0.01 0.47 -0.75 4.63 4.30 1ff3A1 ASP 4 HB2 -0.61 0.03 -0.06 -0.04 2.71 2.03 1ff3A1 ASP 4 HB3 -0.09 0.08 0.20 -0.04 2.70 2.85 1ff3A1 LYS 5 H -0.04 0.08 -0.08 -0.55 8.42 7.82 1ff3A1 LYS 5 HA -0.03 0.14 0.62 -0.75 4.32 4.30 1ff3A1 LYS 5 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1ff3A1 LYS 5 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1ff3A1 LYS 5 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.22 1ff3A1 LYS 5 HG3 -0.01 0.07 -0.22 -0.04 1.46 1.26 1ff3A1 LYS 5 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.51 1ff3A1 LYS 5 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1ff3A1 LYS 5 HE2 0.01 0.16 -0.20 -0.04 2.99 2.92 1ff3A1 LYS 5 HE3 0.02 0.18 -0.18 -0.04 2.99 2.97 1ff3A1 LYS 6 H 0.02 0.16 0.19 -0.55 8.42 8.23 1ff3A1 LYS 6 HA -0.04 0.12 0.57 -0.75 4.32 4.22 1ff3A1 LYS 6 HB2 -0.19 -0.01 0.05 -0.04 1.87 1.69 1ff3A1 LYS 6 HB3 -0.15 0.01 0.10 -0.04 1.79 1.70 1ff3A1 LYS 6 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.44 1ff3A1 LYS 6 HG3 -0.03 0.01 0.12 -0.04 1.46 1.52 1ff3A1 LYS 6 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1ff3A1 LYS 6 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1ff3A1 LYS 6 HE2 -0.08 0.02 0.02 -0.04 2.99 2.90 1ff3A1 LYS 6 HE3 -0.05 0.04 0.05 -0.04 2.99 2.98 1ff3A1 HIS 7 H 0.11 0.05 -0.04 -0.55 8.41 7.99 1ff3A1 HIS 7 HA 0.02 0.16 0.85 -0.75 4.63 4.90 1ff3A1 HIS 7 HB2 0.00 -0.01 0.03 -0.04 3.26 3.24 1ff3A1 HIS 7 HB3 0.01 0.08 -0.03 -0.04 3.20 3.22 1ff3A1 HIS 7 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.88 1ff3A1 HIS 7 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 1ff3A1 LEU 8 H 0.08 0.13 0.12 -0.55 8.37 8.15 1ff3A1 LEU 8 HA 0.05 0.04 0.48 -0.75 4.35 4.16 1ff3A1 LEU 8 HB2 0.05 -0.01 0.11 -0.04 1.64 1.75 1ff3A1 LEU 8 HB3 0.08 -0.03 0.08 -0.04 1.64 1.72 1ff3A1 LEU 8 HG 0.11 0.18 -0.06 -0.04 1.64 1.82 1ff3A1 LEU 8 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1ff3A1 LEU 8 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 1ff3A1 VAL 9 H 0.06 0.11 0.17 -0.55 8.24 8.03 1ff3A1 VAL 9 HA 0.04 0.02 0.35 -0.75 4.13 3.79 1ff3A1 VAL 9 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1ff3A1 VAL 9 HG13 0.12 -0.03 -0.39 -0.04 0.97 0.64 1ff3A1 VAL 9 HG23 0.02 0.07 -0.18 -0.04 0.95 0.82 1ff3A1 SER 10 H 0.01 0.06 0.11 -0.55 8.46 8.09 1ff3A1 SER 10 HA -0.01 0.23 0.59 -0.75 4.49 4.54 1ff3A1 SER 10 HB2 -0.06 0.03 0.11 -0.04 3.95 4.00 1ff3A1 SER 10 HB3 -0.02 0.07 0.09 -0.04 3.93 4.04 1ff3A1 PRO 11 HA -0.90 0.12 0.34 -0.51 4.44 3.48 1ff3A1 PRO 11 HB2 -0.27 -0.03 0.05 -0.04 2.28 1.99 1ff3A1 PRO 11 HB3 -0.53 0.08 0.04 -0.04 2.02 1.57 1ff3A1 PRO 11 HG2 -0.25 0.04 0.06 -0.04 2.03 1.84 1ff3A1 PRO 11 HG3 -1.04 0.12 0.04 -0.04 2.03 1.10 1ff3A1 PRO 11 HD2 -0.16 0.04 0.19 -0.04 3.68 3.71 1ff3A1 PRO 11 HD3 -0.16 0.21 0.21 -0.04 3.65 3.87 1ff3A1 ALA 12 H -0.14 0.07 -0.19 -0.55 8.40 7.58 1ff3A1 ALA 12 HA -0.08 0.13 0.38 -0.75 4.34 4.01 1ff3A1 ALA 12 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 1ff3A1 ASP 13 H -0.07 0.12 -0.44 -0.55 8.40 7.47 1ff3A1 ASP 13 HA -0.03 0.18 0.75 -0.75 4.63 4.78 1ff3A1 ASP 13 HB2 -0.02 -0.08 0.04 -0.04 2.71 2.61 1ff3A1 ASP 13 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1ff3A1 ALA 14 H -0.06 0.22 -0.30 -0.55 8.40 7.71 1ff3A1 ALA 14 HA 0.02 0.14 0.43 -0.75 4.34 4.17 1ff3A1 ALA 14 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 1ff3A1 LEU 15 H 0.00 0.40 0.28 -0.55 8.37 8.50 1ff3A1 LEU 15 HA -0.01 0.10 0.44 -0.75 4.35 4.13 1ff3A1 LEU 15 HB2 -0.02 -0.10 0.04 -0.04 1.64 1.53 1ff3A1 LEU 15 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.56 1ff3A1 LEU 15 HG -0.01 0.13 0.06 -0.04 1.64 1.78 1ff3A1 LEU 15 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1ff3A1 LEU 15 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 1ff3A1 PRO 16 HA -0.00 0.13 0.42 -0.51 4.44 4.48 1ff3A1 PRO 16 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1ff3A1 PRO 16 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1ff3A1 PRO 16 HG2 -0.01 0.00 0.11 -0.04 2.03 2.10 1ff3A1 PRO 16 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1ff3A1 PRO 16 HD2 -0.01 -0.01 0.24 -0.04 3.68 3.86 1ff3A1 PRO 16 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1ff3A1 GLY 17 H -0.02 -0.04 -0.19 -0.55 8.43 7.63 1ff3A1 GLY 17 HA2 -0.04 -0.10 0.18 -0.51 4.01 3.55 1ff3A1 GLY 17 HA3 -0.05 0.25 0.41 -0.51 4.01 4.11 1ff3A1 ARG 18 H -0.06 0.64 0.19 -0.55 8.46 8.68 1ff3A1 ARG 18 HA -0.01 0.06 0.55 -0.75 4.34 4.19 1ff3A1 ARG 18 HB2 -0.01 -0.22 0.10 -0.04 1.90 1.74 1ff3A1 ARG 18 HB3 -0.01 0.07 -0.15 -0.04 1.80 1.67 1ff3A1 ARG 18 HG2 -0.04 0.11 -0.06 -0.04 1.67 1.64 1ff3A1 ARG 18 HG3 -0.02 0.16 -0.16 -0.04 1.67 1.61 1ff3A1 ARG 18 HD2 -0.01 0.08 -0.05 -0.04 3.22 3.20 1ff3A1 ARG 18 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1ff3A1 ASN 19 H 0.00 0.07 0.13 -0.55 8.53 8.19 1ff3A1 ASN 19 HA 0.02 0.18 0.64 -0.75 4.76 4.85 1ff3A1 ASN 19 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 1ff3A1 ASN 19 HB3 0.02 0.00 0.03 -0.04 2.79 2.80 1ff3A1 ASN 19 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1ff3A1 ASN 19 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1ff3A1 THR 20 H 0.01 -0.03 -0.04 -0.55 8.28 7.67 1ff3A1 THR 20 HA 0.02 0.11 0.50 -0.75 4.39 4.27 1ff3A1 THR 20 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 1ff3A1 THR 20 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 1ff3A1 PRO 21 HA 0.07 0.06 0.50 -0.51 4.44 4.55 1ff3A1 PRO 21 HB2 0.04 0.08 -0.00 -0.04 2.28 2.36 1ff3A1 PRO 21 HB3 0.08 0.03 0.09 -0.04 2.02 2.18 1ff3A1 PRO 21 HG2 0.02 -0.00 -0.01 -0.04 2.03 2.00 1ff3A1 PRO 21 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1ff3A1 PRO 21 HD2 0.02 -0.01 0.22 -0.04 3.68 3.87 1ff3A1 PRO 21 HD3 0.03 0.28 0.27 -0.04 3.65 4.20 1ff3A1 MET 22 H 0.09 0.08 0.12 -0.55 8.47 8.20 1ff3A1 MET 22 HA 0.05 0.06 0.39 -0.75 4.52 4.27 1ff3A1 MET 22 HB2 0.12 0.05 0.06 -0.04 2.15 2.34 1ff3A1 MET 22 HB3 0.12 -0.06 0.02 -0.04 2.03 2.06 1ff3A1 MET 22 HG2 0.14 0.08 -0.50 -0.04 2.63 2.30 1ff3A1 MET 22 HG3 0.08 0.19 -0.30 -0.04 2.56 2.48 1ff3A1 MET 22 HE3 0.19 -0.02 0.01 -0.04 2.10 2.24 1ff3A1 PRO 23 HA -0.02 0.06 0.47 -0.51 4.44 4.45 1ff3A1 PRO 23 HB2 0.01 -0.08 0.07 -0.04 2.28 2.23 1ff3A1 PRO 23 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1ff3A1 PRO 23 HG2 0.02 -0.02 0.08 -0.04 2.03 2.06 1ff3A1 PRO 23 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 1ff3A1 PRO 23 HD2 0.04 -0.03 0.21 -0.04 3.68 3.86 1ff3A1 PRO 23 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1ff3A1 VAL 24 H -0.06 0.19 0.17 -0.55 8.24 7.99 1ff3A1 VAL 24 HA -0.03 0.12 0.93 -0.75 4.13 4.40 1ff3A1 VAL 24 HB -0.22 -0.03 0.02 -0.04 2.12 1.84 1ff3A1 VAL 24 HG13 -0.14 0.09 -0.05 -0.04 0.97 0.83 1ff3A1 VAL 24 HG23 -0.32 0.08 -0.20 -0.04 0.95 0.47 1ff3A1 ALA 25 H -0.02 0.11 0.13 -0.55 8.40 8.07 1ff3A1 ALA 25 HA -0.03 0.02 0.45 -0.75 4.34 4.03 1ff3A1 ALA 25 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1ff3A1 THR 26 H -0.03 0.09 0.18 -0.55 8.28 7.98 1ff3A1 THR 26 HA -0.02 0.10 0.47 -0.75 4.39 4.19 1ff3A1 THR 26 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1ff3A1 THR 26 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 1ff3A1 LEU 27 H -0.03 0.05 -0.06 -0.55 8.37 7.80 1ff3A1 LEU 27 HA 0.01 0.28 0.95 -0.75 4.35 4.83 1ff3A1 LEU 27 HB2 -0.04 -0.04 -0.09 -0.04 1.64 1.44 1ff3A1 LEU 27 HB3 -0.02 0.08 -0.15 -0.04 1.64 1.50 1ff3A1 LEU 27 HG -0.01 -0.17 -0.20 -0.04 1.64 1.22 1ff3A1 LEU 27 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1ff3A1 LEU 27 HD23 0.02 0.09 -0.27 -0.04 0.89 0.69 1ff3A1 HIS 28 H 0.03 0.76 0.10 -0.55 8.41 8.75 1ff3A1 HIS 28 HA -0.14 0.06 0.48 -0.75 4.63 4.27 1ff3A1 HIS 28 HB2 -0.15 0.24 0.05 -0.04 3.26 3.37 1ff3A1 HIS 28 HB3 -0.25 -0.27 0.15 -0.04 3.20 2.79 1ff3A1 HIS 28 HD2 -0.06 0.21 0.20 -0.04 6.97 7.27 1ff3A1 HIS 28 HE1 -0.85 0.09 0.02 -0.04 7.75 6.96 1ff3A1 ALA 29 H -0.54 0.15 0.15 -0.55 8.40 7.62 1ff3A1 ALA 29 HA -0.20 0.12 0.35 -0.75 4.34 3.85 1ff3A1 ALA 29 HB3 -0.29 0.02 0.06 -0.04 1.41 1.16 1ff3A1 VAL 30 H -0.45 -0.05 -0.18 -0.55 8.24 7.01 1ff3A1 VAL 30 HA -0.93 0.21 0.64 -0.75 4.13 3.31 1ff3A1 VAL 30 HB -0.43 -0.07 0.08 -0.04 2.12 1.66 1ff3A1 VAL 30 HG13 -0.35 0.04 -0.13 -0.04 0.97 0.49 1ff3A1 VAL 30 HG23 -1.81 -0.01 -0.02 -0.04 0.95 -0.93 1ff3A1 ASN 31 H -0.16 -0.04 -0.02 -0.55 8.53 7.77 1ff3A1 ASN 31 HA -0.27 0.31 0.93 -0.75 4.76 4.97 1ff3A1 ASN 31 HB2 -0.82 0.02 0.15 -0.04 2.88 2.19 1ff3A1 ASN 31 HB3 -0.38 0.07 -0.00 -0.04 2.79 2.43 1ff3A1 ASN 31 HD21 -0.68 0.06 0.00 -0.04 7.03 6.37 1ff3A1 ASN 31 HD22 -0.37 0.09 0.01 -0.04 7.74 7.43 1ff3A1 GLY 32 H -0.17 0.36 -0.15 -0.55 8.43 7.93 1ff3A1 GLY 32 HA2 -0.08 0.08 0.28 -0.51 4.01 3.78 1ff3A1 GLY 32 HA3 -0.10 0.06 0.34 -0.51 4.01 3.81 1ff3A1 HIS 33 H -0.29 -0.03 -0.32 -0.55 8.41 7.23 1ff3A1 HIS 33 HA -0.13 0.11 0.61 -0.75 4.63 4.46 1ff3A1 HIS 33 HB2 -0.65 0.02 0.09 -0.04 3.26 2.68 1ff3A1 HIS 33 HB3 -1.42 -0.02 0.07 -0.04 3.20 1.78 1ff3A1 HIS 33 HD2 -0.07 -0.00 -0.13 -0.04 6.97 6.72 1ff3A1 HIS 33 HE1 -0.03 -0.02 0.05 -0.04 7.75 7.70 1ff3A1 SER 34 H 0.14 0.10 0.15 -0.55 8.46 8.30 1ff3A1 SER 34 HA 0.06 0.24 0.58 -0.75 4.49 4.60 1ff3A1 SER 34 HB2 0.11 0.05 0.17 -0.04 3.95 4.24 1ff3A1 SER 34 HB3 0.24 0.08 0.15 -0.04 3.93 4.36 1ff3A1 MET 35 H 0.05 0.59 0.26 -0.55 8.47 8.83 1ff3A1 MET 35 HA 0.13 0.09 0.45 -0.75 4.52 4.43 1ff3A1 MET 35 HB2 0.02 0.17 -0.00 -0.04 2.15 2.29 1ff3A1 MET 35 HB3 0.12 -0.05 0.02 -0.04 2.03 2.07 1ff3A1 MET 35 HG2 0.03 -0.13 -0.61 -0.04 2.63 1.89 1ff3A1 MET 35 HG3 0.01 0.04 -0.28 -0.04 2.56 2.29 1ff3A1 MET 35 HE3 0.15 -0.03 0.09 -0.04 2.10 2.27 1ff3A1 THR 36 H 0.08 -0.16 -0.27 -0.55 8.28 7.38 1ff3A1 THR 36 HA 0.16 0.27 0.92 -0.75 4.39 4.99 1ff3A1 THR 36 HB 0.03 0.00 -0.06 -0.04 4.32 4.25 1ff3A1 THR 36 HG23 -0.10 0.01 -0.23 -0.04 1.22 0.86 1ff3A1 ASN 37 H 0.08 -0.11 0.01 -0.55 8.53 7.97 1ff3A1 ASN 37 HA 0.02 0.05 0.33 -0.75 4.76 4.40 1ff3A1 ASN 37 HB2 0.04 -0.02 0.09 -0.04 2.88 2.95 1ff3A1 ASN 37 HB3 0.10 -0.02 0.03 -0.04 2.79 2.85 1ff3A1 ASN 37 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.90 1ff3A1 ASN 37 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1ff3A1 VAL 38 H -0.04 0.14 0.04 -0.55 8.24 7.83 1ff3A1 VAL 38 HA -0.10 0.21 0.78 -0.75 4.13 4.27 1ff3A1 VAL 38 HB -0.07 -0.07 0.11 -0.04 2.12 2.05 1ff3A1 VAL 38 HG13 -0.12 0.02 -0.24 -0.04 0.97 0.59 1ff3A1 VAL 38 HG23 -0.03 0.03 -0.18 -0.04 0.95 0.73 1ff3A1 PRO 39 HA -0.20 -0.04 0.40 -0.51 4.44 4.09 1ff3A1 PRO 39 HB2 -0.36 0.02 -0.02 -0.04 2.28 1.88 1ff3A1 PRO 39 HB3 -0.32 0.03 0.06 -0.04 2.02 1.75 1ff3A1 PRO 39 HG2 -1.57 0.06 0.00 -0.04 2.03 0.48 1ff3A1 PRO 39 HG3 -0.72 0.00 -0.02 -0.04 2.03 1.26 1ff3A1 PRO 39 HD2 -0.55 0.09 0.07 -0.04 3.68 3.24 1ff3A1 PRO 39 HD3 -0.54 0.30 -0.14 -0.04 3.65 3.23 1ff3A1 ASP 40 H -0.12 0.06 0.19 -0.55 8.40 7.98 1ff3A1 ASP 40 HA -0.09 0.07 0.45 -0.75 4.63 4.31 1ff3A1 ASP 40 HB2 -0.07 -0.00 0.19 -0.04 2.71 2.79 1ff3A1 ASP 40 HB3 -0.07 -0.00 0.11 -0.04 2.70 2.70 1ff3A1 GLY 41 H -0.09 0.15 0.21 -0.55 8.43 8.15 1ff3A1 GLY 41 HA2 -0.08 -0.04 0.40 -0.51 4.01 3.77 1ff3A1 GLY 41 HA3 -0.08 0.11 0.67 -0.51 4.01 4.20 1ff3A1 MET 42 H -0.15 0.61 -0.34 -0.55 8.47 8.05 1ff3A1 MET 42 HA -0.21 0.07 0.86 -0.75 4.52 4.48 1ff3A1 MET 42 HB2 -0.21 0.09 -0.04 -0.04 2.15 1.95 1ff3A1 MET 42 HB3 -0.20 0.07 0.05 -0.04 2.03 1.90 1ff3A1 MET 42 HG2 -0.14 -0.10 -0.09 -0.04 2.63 2.26 1ff3A1 MET 42 HG3 -0.20 0.04 -0.18 -0.04 2.56 2.17 1ff3A1 MET 42 HE3 -0.16 -0.01 -0.06 -0.04 2.10 1.82 1ff3A1 GLU 43 H -0.52 0.67 0.42 -0.55 8.60 8.62 1ff3A1 GLU 43 HA -0.22 0.19 0.93 -0.75 4.29 4.43 1ff3A1 GLU 43 HB2 -0.94 -0.02 0.04 -0.04 2.09 1.13 1ff3A1 GLU 43 HB3 -0.26 -0.04 0.13 -0.04 1.99 1.79 1ff3A1 GLU 43 HG2 -0.17 0.04 -0.04 -0.04 2.34 2.14 1ff3A1 GLU 43 HG3 -0.25 0.08 -0.37 -0.04 2.34 1.76 1ff3A1 ILE 44 H -0.12 0.15 0.22 -0.55 8.25 7.96 1ff3A1 ILE 44 HA 0.01 0.44 1.20 -0.75 4.18 5.07 1ff3A1 ILE 44 HB -0.09 -0.06 0.08 -0.04 1.89 1.77 1ff3A1 ILE 44 HG12 -0.07 0.08 -0.16 -0.04 1.49 1.30 1ff3A1 ILE 44 HG13 -0.09 -0.10 -0.25 -0.04 1.21 0.73 1ff3A1 ILE 44 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.52 1ff3A1 ILE 44 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.69 1ff3A1 ALA 45 H -0.01 0.73 0.41 -0.55 8.40 8.98 1ff3A1 ALA 45 HA -0.16 0.07 0.84 -0.75 4.34 4.33 1ff3A1 ALA 45 HB3 -0.15 -0.00 -0.03 -0.04 1.41 1.19 1ff3A1 ILE 46 H -0.45 0.20 0.14 -0.55 8.25 7.59 1ff3A1 ILE 46 HA -0.32 0.40 1.13 -0.75 4.18 4.64 1ff3A1 ILE 46 HB -0.07 0.07 0.13 -0.04 1.89 1.97 1ff3A1 ILE 46 HG12 -0.37 0.03 -0.10 -0.04 1.49 1.00 1ff3A1 ILE 46 HG13 -0.23 -0.15 -0.42 -0.04 1.21 0.38 1ff3A1 ILE 46 HG23 0.06 0.01 -0.24 -0.04 0.93 0.72 1ff3A1 ILE 46 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 1ff3A1 PHE 47 H -0.06 0.44 0.29 -0.55 8.34 8.46 1ff3A1 PHE 47 HA -0.10 0.22 0.99 -0.75 4.62 4.98 1ff3A1 PHE 47 HB2 -0.07 -0.03 -0.04 -0.04 3.15 2.96 1ff3A1 PHE 47 HB3 0.12 0.09 -0.02 -0.04 3.06 3.21 1ff3A1 PHE 47 HD2 -0.74 0.07 -0.04 -0.04 7.28 6.53 1ff3A1 PHE 47 HE2 -0.41 -0.03 -0.12 -0.04 7.38 6.77 1ff3A1 PHE 47 HZ -0.45 -0.06 -0.20 -0.04 7.32 6.57 1ff3A1 ALA 48 H 0.26 0.70 0.33 -0.55 8.40 9.13 1ff3A1 ALA 48 HA 0.21 0.17 0.97 -0.75 4.34 4.93 1ff3A1 ALA 48 HB3 0.24 0.01 0.02 -0.04 1.41 1.64 1ff3A1 MET 49 H 0.11 0.18 0.08 -0.55 8.47 8.30 1ff3A1 MET 49 HA -0.27 0.18 0.79 -0.75 4.52 4.47 1ff3A1 MET 49 HB2 -0.07 -0.07 -0.08 -0.04 2.15 1.90 1ff3A1 MET 49 HB3 -0.44 0.03 0.10 -0.04 2.03 1.68 1ff3A1 MET 49 HG2 -1.38 0.08 -0.11 -0.04 2.63 1.17 1ff3A1 MET 49 HG3 0.00 -0.14 -0.64 -0.04 2.56 1.75 1ff3A1 MET 49 HE3 -0.37 0.07 -0.15 -0.04 2.10 1.60 1ff3A1 GLY 50 H 0.11 0.23 -0.02 -0.55 8.43 8.20 1ff3A1 GLY 50 HA2 0.19 0.16 0.25 -0.51 4.01 4.10 1ff3A1 GLY 50 HA3 0.08 0.22 0.82 -0.51 4.01 4.62 1ff3A1 PHE 52 HA 0.11 -0.05 -0.40 -0.75 4.62 3.52 1ff3A1 PHE 52 HB2 0.13 -0.07 0.10 -0.04 3.15 3.26 1ff3A1 PHE 52 HB3 0.09 0.13 0.13 -0.04 3.06 3.37 1ff3A1 PHE 52 HD2 0.05 0.06 0.06 -0.04 7.28 7.41 1ff3A1 PHE 52 HE2 -0.32 0.03 -0.03 -0.04 7.38 7.02 1ff3A1 PHE 52 HZ -0.32 -0.07 -0.03 -0.04 7.32 6.85 1ff3A1 TRP 53 H 0.29 0.26 0.18 -0.55 7.97 8.16 1ff3A1 TRP 53 HA 0.19 0.05 0.49 -0.75 4.62 4.60 1ff3A1 TRP 53 HB2 -0.13 -0.02 0.18 -0.04 3.23 3.21 1ff3A1 TRP 53 HB3 -0.10 0.02 0.01 -0.04 3.23 3.11 1ff3A1 TRP 53 HD1 0.36 0.01 0.02 -0.04 7.22 7.57 1ff3A1 TRP 53 HE1 0.67 -0.03 0.05 -0.04 10.20 10.84 1ff3A1 TRP 53 HE3 0.10 -0.01 0.01 -0.04 7.59 7.65 1ff3A1 TRP 53 HZ2 -0.32 -0.02 -0.02 -0.04 7.44 7.04 1ff3A1 TRP 53 HZ3 0.10 0.02 -0.01 -0.04 7.13 7.20 1ff3A1 TRP 53 HH2 -0.12 0.00 -0.01 -0.04 7.19 7.02 1ff3A1 GLY 54 H 0.03 0.15 -0.05 -0.55 8.43 8.01 1ff3A1 GLY 54 HA2 -0.23 0.11 0.38 -0.51 4.01 3.76 1ff3A1 GLY 54 HA3 0.10 0.08 0.18 -0.51 4.01 3.86 1ff3A1 VAL 55 H 0.14 0.06 -0.49 -0.55 8.24 7.40 1ff3A1 VAL 55 HA 0.01 0.14 0.26 -0.75 4.13 3.79 1ff3A1 VAL 55 HB 0.23 0.03 -0.19 -0.04 2.12 2.15 1ff3A1 VAL 55 HG13 0.31 0.00 -0.25 -0.04 0.97 0.99 1ff3A1 VAL 55 HG23 0.11 -0.00 -0.28 -0.04 0.95 0.73 1ff3A1 GLU 56 H 0.17 0.59 -0.29 -0.55 8.60 8.52 1ff3A1 GLU 56 HA 0.24 0.04 0.28 -0.75 4.29 4.10 1ff3A1 GLU 56 HB2 0.23 0.24 0.13 -0.04 2.09 2.65 1ff3A1 GLU 56 HB3 0.35 -0.03 0.04 -0.04 1.99 2.31 1ff3A1 GLU 56 HG2 0.48 -0.02 -0.05 -0.04 2.34 2.72 1ff3A1 GLU 56 HG3 0.21 0.02 -0.16 -0.04 2.34 2.37 1ff3A1 ARG 57 H -0.38 0.36 -0.28 -0.55 8.46 7.62 1ff3A1 ARG 57 HA -3.59 -0.03 0.33 -0.75 4.34 0.29 1ff3A1 ARG 57 HB2 -0.74 -0.07 0.05 -0.04 1.90 1.10 1ff3A1 ARG 57 HB3 -0.46 0.12 0.05 -0.04 1.80 1.47 1ff3A1 ARG 57 HG2 -0.48 0.05 -0.26 -0.04 1.67 0.94 1ff3A1 ARG 57 HG3 -0.82 -0.04 -0.04 -0.04 1.67 0.72 1ff3A1 ARG 57 HD2 0.01 0.03 -0.09 -0.04 3.22 3.14 1ff3A1 ARG 57 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.03 1ff3A1 LEU 58 H -0.34 0.39 -0.38 -0.55 8.37 7.50 1ff3A1 LEU 58 HA -0.33 0.02 0.31 -0.75 4.35 3.60 1ff3A1 LEU 58 HB2 -0.26 0.02 0.05 -0.04 1.64 1.40 1ff3A1 LEU 58 HB3 -0.40 0.20 0.09 -0.04 1.64 1.49 1ff3A1 LEU 58 HG -0.78 -0.03 -0.33 -0.04 1.64 0.45 1ff3A1 LEU 58 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 1ff3A1 LEU 58 HD23 -0.51 0.01 -0.13 -0.04 0.89 0.22 1ff3A1 PHE 59 H -0.08 0.33 -0.32 -0.55 8.34 7.71 1ff3A1 PHE 59 HA -0.03 0.12 0.60 -0.75 4.62 4.56 1ff3A1 PHE 59 HB2 0.05 0.05 0.05 -0.04 3.15 3.26 1ff3A1 PHE 59 HB3 0.08 -0.04 -0.09 -0.04 3.06 2.96 1ff3A1 PHE 59 HD2 0.02 0.07 -0.10 -0.04 7.28 7.24 1ff3A1 PHE 59 HE2 -0.05 -0.03 -0.13 -0.04 7.38 7.14 1ff3A1 PHE 59 HZ -0.33 -0.01 -0.16 -0.04 7.32 6.78 1ff3A1 TRP 60 H 0.08 0.50 -0.01 -0.55 7.97 8.00 1ff3A1 TRP 60 HA 0.06 0.08 0.26 -0.75 4.62 4.27 1ff3A1 TRP 60 HB2 0.01 -0.05 0.03 -0.04 3.23 3.18 1ff3A1 TRP 60 HB3 0.16 -0.06 0.03 -0.04 3.23 3.32 1ff3A1 TRP 60 HD1 0.02 0.06 -0.62 -0.04 7.22 6.64 1ff3A1 TRP 60 HE1 0.05 0.03 -0.10 -0.04 10.20 10.13 1ff3A1 TRP 60 HE3 0.12 0.01 -0.21 -0.04 7.59 7.48 1ff3A1 TRP 60 HZ2 0.06 0.09 -0.16 -0.04 7.44 7.39 1ff3A1 TRP 60 HZ3 0.03 -0.13 -0.07 -0.04 7.13 6.92 1ff3A1 TRP 60 HH2 0.01 -0.18 -0.15 -0.04 7.19 6.82 1ff3A1 GLN 61 H -0.16 0.27 -0.64 -0.55 8.47 7.40 1ff3A1 GLN 61 HA 0.23 0.05 0.46 -0.75 4.36 4.34 1ff3A1 GLN 61 HB2 -0.14 0.16 -0.02 -0.04 2.15 2.11 1ff3A1 GLN 61 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.95 1ff3A1 GLN 61 HG2 0.18 -0.06 -0.04 -0.04 2.40 2.43 1ff3A1 GLN 61 HG3 -0.45 0.05 -0.04 -0.04 2.39 1.91 1ff3A1 GLN 61 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1ff3A1 GLN 61 HE22 0.14 -0.03 -0.06 -0.04 7.69 7.69 1ff3A1 LEU 62 H 0.09 0.44 -0.41 -0.55 8.37 7.94 1ff3A1 LEU 62 HA 0.04 0.11 0.59 -0.75 4.35 4.33 1ff3A1 LEU 62 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 1ff3A1 LEU 62 HB3 0.07 0.00 -0.05 -0.04 1.64 1.62 1ff3A1 LEU 62 HG -0.04 0.19 0.12 -0.04 1.64 1.87 1ff3A1 LEU 62 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.87 1ff3A1 LEU 62 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1ff3A1 PRO 63 HA 0.08 0.04 0.45 -0.51 4.44 4.50 1ff3A1 PRO 63 HB2 0.06 0.00 0.06 -0.04 2.28 2.36 1ff3A1 PRO 63 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 1ff3A1 PRO 63 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 1ff3A1 PRO 63 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 1ff3A1 PRO 63 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 1ff3A1 PRO 63 HD3 0.04 0.30 0.30 -0.04 3.65 4.24 1ff3A1 GLY 64 H 0.10 0.18 0.12 -0.55 8.43 8.28 1ff3A1 GLY 64 HA2 0.11 -0.05 0.34 -0.51 4.01 3.89 1ff3A1 GLY 64 HA3 0.12 0.16 0.69 -0.51 4.01 4.47 1ff3A1 VAL 65 H 0.14 0.55 -0.25 -0.55 8.24 8.13 1ff3A1 VAL 65 HA 0.21 0.02 0.77 -0.75 4.13 4.38 1ff3A1 VAL 65 HB 0.16 0.22 0.11 -0.04 2.12 2.57 1ff3A1 VAL 65 HG13 0.17 -0.05 -0.31 -0.04 0.97 0.74 1ff3A1 VAL 65 HG23 0.20 0.01 -0.14 -0.04 0.95 0.97 1ff3A1 TYR 66 H 0.24 0.46 0.38 -0.55 8.29 8.82 1ff3A1 TYR 66 HA 0.11 0.04 0.52 -0.75 4.56 4.48 1ff3A1 TYR 66 HB2 -0.04 -0.06 0.01 -0.04 3.06 2.93 1ff3A1 TYR 66 HB3 -0.01 0.06 0.07 -0.04 2.98 3.07 1ff3A1 TYR 66 HD2 -0.24 0.03 -0.05 -0.04 7.15 6.85 1ff3A1 TYR 66 HE2 -0.33 0.08 -0.02 -0.04 6.85 6.54 1ff3A1 SER 67 H 0.14 0.37 0.24 -0.55 8.46 8.67 1ff3A1 SER 67 HA -0.32 0.08 0.59 -0.75 4.49 4.09 1ff3A1 SER 67 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1ff3A1 SER 67 HB3 -0.26 0.05 -0.24 -0.04 3.93 3.45 1ff3A1 THR 68 H 0.22 0.23 0.23 -0.55 8.28 8.42 1ff3A1 THR 68 HA 0.08 0.45 0.93 -0.75 4.39 5.10 1ff3A1 THR 68 HB 0.27 -0.02 0.06 -0.04 4.32 4.59 1ff3A1 THR 68 HG23 0.29 -0.00 -0.30 -0.04 1.22 1.16 1ff3A1 ALA 69 H 0.00 0.37 0.28 -0.55 8.40 8.50 1ff3A1 ALA 69 HA 0.07 0.00 0.72 -0.75 4.34 4.37 1ff3A1 ALA 69 HB3 -0.05 0.05 0.00 -0.04 1.41 1.37 1ff3A1 ALA 70 H -0.06 0.07 0.20 -0.55 8.40 8.06 1ff3A1 ALA 70 HA -0.20 0.23 0.77 -0.75 4.34 4.39 1ff3A1 ALA 70 HB3 -0.97 -0.01 0.07 -0.04 1.41 0.46 1ff3A1 GLY 71 H -0.10 0.66 0.44 -0.55 8.43 8.88 1ff3A1 GLY 71 HA2 -0.78 -0.01 0.64 -0.51 4.01 3.35 1ff3A1 GLY 71 HA3 -0.98 0.05 0.25 -0.51 4.01 2.82 1ff3A1 TYR 72 H -0.71 0.80 0.32 -0.55 8.29 8.15 1ff3A1 TYR 72 HA -0.08 0.32 0.97 -0.75 4.56 5.01 1ff3A1 TYR 72 HB2 -0.33 -0.00 0.01 -0.04 3.06 2.70 1ff3A1 TYR 72 HB3 -0.26 -0.05 -0.08 -0.04 2.98 2.56 1ff3A1 TYR 72 HD2 -0.01 0.11 -0.22 -0.04 7.15 7.00 1ff3A1 TYR 72 HE2 0.18 0.03 -0.14 -0.04 6.85 6.88 1ff3A1 THR 73 H 0.04 0.55 0.29 -0.55 8.28 8.61 1ff3A1 THR 73 HA -0.06 0.17 0.55 -0.75 4.39 4.29 1ff3A1 THR 73 HB -0.14 -0.05 -0.33 -0.04 4.32 3.76 1ff3A1 THR 73 HG23 -0.42 0.01 -0.33 -0.04 1.22 0.44 1ff3A1 GLY 74 H -0.13 0.25 0.05 -0.55 8.43 8.06 1ff3A1 GLY 74 HA2 -0.13 0.04 0.28 -0.51 4.01 3.69 1ff3A1 GLY 74 HA3 -0.09 0.12 0.46 -0.51 4.01 3.99 1ff3A1 GLY 75 H 0.25 -0.09 -0.58 -0.55 8.43 7.46 1ff3A1 GLY 75 HA2 -0.74 0.31 0.47 -0.51 4.01 3.54 1ff3A1 GLY 75 HA3 -1.01 -0.15 -0.25 -0.51 4.01 2.08 1ff3A1 TYR 76 H -0.61 0.55 0.20 -0.55 8.29 7.88 1ff3A1 TYR 76 HA -0.04 0.21 0.95 -0.75 4.56 4.92 1ff3A1 TYR 76 HB2 -0.09 0.03 0.01 -0.04 3.06 2.96 1ff3A1 TYR 76 HB3 -0.04 0.01 -0.02 -0.04 2.98 2.88 1ff3A1 TYR 76 HD2 -0.05 0.02 -0.20 -0.04 7.15 6.88 1ff3A1 TYR 76 HE2 -0.02 0.11 -0.13 -0.04 6.85 6.77 1ff3A1 THR 77 H -0.13 0.06 0.15 -0.55 8.28 7.81 1ff3A1 THR 77 HA 0.03 0.31 0.34 -0.75 4.39 4.31 1ff3A1 THR 77 HB 0.05 -0.19 0.04 -0.04 4.32 4.18 1ff3A1 THR 77 HG23 -0.04 0.03 -0.36 -0.04 1.22 0.81 1ff3A1 PRO 78 HA -0.52 -0.01 0.48 -0.51 4.44 3.88 1ff3A1 PRO 78 HB2 -0.04 0.11 0.03 -0.04 2.28 2.33 1ff3A1 PRO 78 HB3 0.06 0.00 0.08 -0.04 2.02 2.13 1ff3A1 PRO 78 HG2 -0.04 -0.17 0.20 -0.04 2.03 1.97 1ff3A1 PRO 78 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1ff3A1 PRO 78 HD2 -0.00 0.18 0.03 -0.04 3.68 3.85 1ff3A1 PRO 78 HD3 0.04 0.26 0.23 -0.04 3.65 4.13 1ff3A1 ASN 79 H -1.97 0.07 0.11 -0.55 8.53 6.20 1ff3A1 ASN 79 HA -0.38 -0.04 0.32 -0.75 4.76 3.91 1ff3A1 ASN 79 HB2 -0.11 0.15 -0.21 -0.04 2.88 2.66 1ff3A1 ASN 79 HB3 -0.05 0.02 0.08 -0.04 2.79 2.80 1ff3A1 ASN 79 HD21 0.09 -0.03 -0.14 -0.04 7.03 6.90 1ff3A1 ASN 79 HD22 -0.02 0.60 -0.15 -0.04 7.74 8.12 1ff3A1 PRO 80 HA -0.10 0.05 0.39 -0.51 4.44 4.26 1ff3A1 PRO 80 HB2 -0.22 -0.06 -0.08 -0.04 2.28 1.87 1ff3A1 PRO 80 HB3 -0.07 0.06 -0.11 -0.04 2.02 1.86 1ff3A1 PRO 80 HG2 -0.26 -0.02 -0.16 -0.04 2.03 1.55 1ff3A1 PRO 80 HG3 -0.27 0.01 -0.11 -0.04 2.03 1.62 1ff3A1 PRO 80 HD2 -0.45 -0.01 0.06 -0.04 3.68 3.25 1ff3A1 PRO 80 HD3 -0.54 0.47 -0.15 -0.04 3.65 3.39 1ff3A1 THR 81 H -0.09 0.04 0.15 -0.55 8.28 7.84 1ff3A1 THR 81 HA 0.09 0.27 0.77 -0.75 4.39 4.77 1ff3A1 THR 81 HB 0.08 -0.05 0.16 -0.04 4.32 4.47 1ff3A1 THR 81 HG23 0.02 0.07 -0.01 -0.04 1.22 1.25 1ff3A1 TYR 82 H 0.29 0.18 0.16 -0.55 8.29 8.37 1ff3A1 TYR 82 HA -0.10 0.14 0.35 -0.75 4.56 4.19 1ff3A1 TYR 82 HB2 0.36 -0.01 0.16 -0.04 3.06 3.53 1ff3A1 TYR 82 HB3 0.19 -0.02 0.12 -0.04 2.98 3.23 1ff3A1 TYR 82 HD2 0.16 0.00 -0.04 -0.04 7.15 7.23 1ff3A1 TYR 82 HE2 -0.22 0.05 -0.03 -0.04 6.85 6.60 1ff3A1 ARG 83 H 0.11 0.08 -0.12 -0.55 8.46 7.98 1ff3A1 ARG 83 HA -0.11 0.11 0.36 -0.75 4.34 3.95 1ff3A1 ARG 83 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 1ff3A1 ARG 83 HB3 0.01 -0.05 0.06 -0.04 1.80 1.77 1ff3A1 ARG 83 HG2 -0.04 0.04 -0.23 -0.04 1.67 1.40 1ff3A1 ARG 83 HG3 -0.04 0.03 0.02 -0.04 1.67 1.64 1ff3A1 ARG 83 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 1ff3A1 ARG 83 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 1ff3A1 GLU 84 H -0.07 0.02 -0.28 -0.55 8.60 7.73 1ff3A1 GLU 84 HA -0.07 0.11 0.39 -0.75 4.29 3.96 1ff3A1 GLU 84 HB2 -0.12 0.02 0.12 -0.04 2.09 2.07 1ff3A1 GLU 84 HB3 -0.07 0.04 -0.01 -0.04 1.99 1.91 1ff3A1 GLU 84 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 1ff3A1 GLU 84 HG3 -0.04 -0.11 0.06 -0.04 2.34 2.21 1ff3A1 VAL 85 H -0.28 0.54 -0.16 -0.55 8.24 7.79 1ff3A1 VAL 85 HA -0.18 -0.07 0.37 -0.75 4.13 3.50 1ff3A1 VAL 85 HB -0.50 0.06 0.07 -0.04 2.12 1.72 1ff3A1 VAL 85 HG13 -0.19 0.01 -0.22 -0.04 0.97 0.52 1ff3A1 VAL 85 HG23 -0.82 0.02 -0.15 -0.04 0.95 -0.03 1ff3A1 CYS 86 H -0.36 0.63 -0.08 -0.55 8.50 8.14 1ff3A1 CYS 86 HA -0.27 0.03 0.44 -0.75 4.58 4.03 1ff3A1 CYS 86 HB2 -0.31 0.09 0.13 -0.04 2.97 2.83 1ff3A1 CYS 86 HB3 -0.12 -0.05 0.07 -0.04 2.97 2.83 1ff3A1 SER 87 H -0.11 0.35 -0.34 -0.55 8.46 7.82 1ff3A1 SER 87 HA 0.07 0.18 0.66 -0.75 4.49 4.65 1ff3A1 SER 87 HB2 0.01 0.11 0.18 -0.04 3.95 4.21 1ff3A1 SER 87 HB3 -0.03 0.05 0.21 -0.04 3.93 4.11 1ff3A1 GLY 88 H -0.08 0.36 -0.35 -0.55 8.43 7.81 1ff3A1 GLY 88 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 1ff3A1 GLY 88 HA3 -0.03 0.11 0.65 -0.51 4.01 4.23 1ff3A1 ASP 89 H -0.03 0.18 -0.20 -0.55 8.40 7.80 1ff3A1 ASP 89 HA 0.00 0.21 0.68 -0.75 4.63 4.77 1ff3A1 ASP 89 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 1ff3A1 ASP 89 HB3 -0.00 0.06 0.18 -0.04 2.70 2.90 1ff3A1 THR 90 H -0.05 0.07 -0.26 -0.55 8.28 7.50 1ff3A1 THR 90 HA -0.02 0.23 0.98 -0.75 4.39 4.82 1ff3A1 THR 90 HB 0.02 0.02 0.05 -0.04 4.32 4.37 1ff3A1 THR 90 HG23 -0.05 0.05 -0.26 -0.04 1.22 0.92 1ff3A1 GLY 91 H -0.06 0.11 -0.07 -0.55 8.43 7.87 1ff3A1 GLY 91 HA2 -0.06 0.05 0.28 -0.51 4.01 3.78 1ff3A1 GLY 91 HA3 -0.21 0.16 0.48 -0.51 4.01 3.92 1ff3A1 HIS 92 H -0.13 -0.13 -0.48 -0.55 8.41 7.12 1ff3A1 HIS 92 HA -0.08 0.19 0.23 -0.75 4.63 4.21 1ff3A1 HIS 92 HB2 -0.08 -0.10 -0.11 -0.04 3.26 2.93 1ff3A1 HIS 92 HB3 0.03 0.05 -0.07 -0.04 3.20 3.18 1ff3A1 HIS 92 HD2 -0.10 -0.10 -0.13 -0.04 6.97 6.60 1ff3A1 HIS 92 HE1 0.19 0.14 -0.39 -0.04 7.75 7.65 1ff3A1 ALA 93 H 0.14 0.61 0.29 -0.55 8.40 8.90 1ff3A1 ALA 93 HA 0.02 0.12 0.87 -0.75 4.34 4.59 1ff3A1 ALA 93 HB3 0.16 0.04 -0.04 -0.04 1.41 1.53 1ff3A1 GLU 94 H -0.02 0.89 0.36 -0.55 8.60 9.29 1ff3A1 GLU 94 HA 0.23 0.10 0.76 -0.75 4.29 4.62 1ff3A1 GLU 94 HB2 -0.09 0.11 0.18 -0.04 2.09 2.25 1ff3A1 GLU 94 HB3 -0.15 0.01 0.05 -0.04 1.99 1.86 1ff3A1 GLU 94 HG2 -0.29 -0.06 0.01 -0.04 2.34 1.97 1ff3A1 GLU 94 HG3 -0.24 -0.05 -0.02 -0.04 2.34 2.00 1ff3A1 ALA 95 H 0.28 0.62 0.38 -0.55 8.40 9.13 1ff3A1 ALA 95 HA 0.24 0.18 0.99 -0.75 4.34 5.00 1ff3A1 ALA 95 HB3 0.23 -0.02 -0.23 -0.04 1.41 1.35 1ff3A1 VAL 96 H 0.15 0.59 0.32 -0.55 8.24 8.75 1ff3A1 VAL 96 HA 0.10 0.33 1.10 -0.75 4.13 4.90 1ff3A1 VAL 96 HB 0.08 -0.01 0.01 -0.04 2.12 2.15 1ff3A1 VAL 96 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.73 1ff3A1 VAL 96 HG23 0.22 -0.02 -0.30 -0.04 0.95 0.80 1ff3A1 ARG 97 H -0.29 0.59 0.28 -0.55 8.46 8.49 1ff3A1 ARG 97 HA -0.54 0.14 0.79 -0.75 4.34 3.97 1ff3A1 ARG 97 HB2 -2.31 -0.01 -0.04 -0.04 1.90 -0.50 1ff3A1 ARG 97 HB3 -0.78 -0.03 0.11 -0.04 1.80 1.06 1ff3A1 ARG 97 HG2 -0.31 -0.01 -0.37 -0.04 1.67 0.95 1ff3A1 ARG 97 HG3 -0.51 -0.02 -0.11 -0.04 1.67 0.99 1ff3A1 ARG 97 HD2 -0.76 -0.03 -0.10 -0.04 3.22 2.29 1ff3A1 ARG 97 HD3 -0.39 0.04 -0.11 -0.04 3.22 2.72 1ff3A1 ILE 98 H -0.23 0.73 0.36 -0.55 8.25 8.55 1ff3A1 ILE 98 HA -0.03 0.29 1.11 -0.75 4.18 4.81 1ff3A1 ILE 98 HB -0.13 -0.10 0.14 -0.04 1.89 1.76 1ff3A1 ILE 98 HG12 -0.27 0.01 -0.17 -0.04 1.49 1.02 1ff3A1 ILE 98 HG13 -0.29 -0.05 -0.49 -0.04 1.21 0.34 1ff3A1 ILE 98 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 1ff3A1 ILE 98 HD13 -1.03 -0.02 -0.16 -0.04 0.88 -0.37 1ff3A1 VAL 99 H 0.08 0.62 0.25 -0.55 8.24 8.64 1ff3A1 VAL 99 HA 0.04 0.29 1.01 -0.75 4.13 4.73 1ff3A1 VAL 99 HB 0.22 -0.14 0.19 -0.04 2.12 2.35 1ff3A1 VAL 99 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1ff3A1 VAL 99 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 1ff3A1 TYR 100 H -0.06 0.66 0.34 -0.55 8.29 8.68 1ff3A1 TYR 100 HA 0.08 0.17 1.17 -0.75 4.56 5.23 1ff3A1 TYR 100 HB2 0.08 0.07 -0.09 -0.04 3.06 3.08 1ff3A1 TYR 100 HB3 0.08 -0.00 -0.25 -0.04 2.98 2.76 1ff3A1 TYR 100 HD2 0.04 0.20 -0.30 -0.04 7.15 7.05 1ff3A1 TYR 100 HE2 0.05 -0.05 -0.34 -0.04 6.85 6.46 1ff3A1 ASP 101 H 0.17 0.68 0.31 -0.55 8.40 9.01 1ff3A1 ASP 101 HA -0.09 0.18 0.82 -0.75 4.63 4.78 1ff3A1 ASP 101 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 1ff3A1 ASP 101 HB3 0.07 -0.01 0.30 -0.04 2.70 3.01 1ff3A1 PRO 102 HA 0.25 0.33 0.37 -0.51 4.44 4.88 1ff3A1 PRO 102 HB2 0.07 -0.01 0.04 -0.04 2.28 2.33 1ff3A1 PRO 102 HB3 0.09 -0.05 0.11 -0.04 2.02 2.13 1ff3A1 PRO 102 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1ff3A1 PRO 102 HG3 -0.10 0.09 0.11 -0.04 2.03 2.09 1ff3A1 PRO 102 HD2 -0.13 0.16 0.33 -0.04 3.68 4.01 1ff3A1 PRO 102 HD3 -0.36 0.14 0.26 -0.04 3.65 3.65 1ff3A1 SER 103 H 0.03 0.08 -0.48 -0.55 8.46 7.54 1ff3A1 SER 103 HA 0.04 0.12 0.54 -0.75 4.49 4.43 1ff3A1 SER 103 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1ff3A1 SER 103 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1ff3A1 VAL 104 H 0.08 0.42 -0.21 -0.55 8.24 7.98 1ff3A1 VAL 104 HA 0.05 0.18 0.87 -0.75 4.13 4.48 1ff3A1 VAL 104 HB 0.09 0.04 0.17 -0.04 2.12 2.38 1ff3A1 VAL 104 HG13 0.07 0.01 -0.20 -0.04 0.97 0.80 1ff3A1 VAL 104 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.82 1ff3A1 ILE 105 H 0.15 0.54 0.18 -0.55 8.25 8.56 1ff3A1 ILE 105 HA 0.08 0.11 0.77 -0.75 4.18 4.39 1ff3A1 ILE 105 HB 0.10 0.27 -0.07 -0.04 1.89 2.15 1ff3A1 ILE 105 HG12 0.03 0.02 -0.26 -0.04 1.49 1.24 1ff3A1 ILE 105 HG13 0.05 -0.06 0.01 -0.04 1.21 1.17 1ff3A1 ILE 105 HG23 0.19 -0.03 -0.11 -0.04 0.93 0.93 1ff3A1 ILE 105 HD13 0.07 0.02 -0.16 -0.04 0.88 0.76 1ff3A1 SER 106 H 0.08 0.12 0.06 -0.55 8.46 8.17 1ff3A1 SER 106 HA 0.21 0.23 0.65 -0.75 4.49 4.83 1ff3A1 SER 106 HB2 0.13 -0.08 0.16 -0.04 3.95 4.11 1ff3A1 SER 106 HB3 0.10 0.20 0.07 -0.04 3.93 4.26 1ff3A1 TYR 107 H 0.28 0.20 0.16 -0.55 8.29 8.38 1ff3A1 TYR 107 HA -0.21 0.16 0.39 -0.75 4.56 4.15 1ff3A1 TYR 107 HB2 0.15 0.06 0.10 -0.04 3.06 3.33 1ff3A1 TYR 107 HB3 0.08 -0.02 0.08 -0.04 2.98 3.08 1ff3A1 TYR 107 HD2 -0.05 0.03 -0.06 -0.04 7.15 7.03 1ff3A1 TYR 107 HE2 -0.10 0.09 0.01 -0.04 6.85 6.81 1ff3A1 GLU 108 H 0.12 0.09 -0.12 -0.55 8.60 8.14 1ff3A1 GLU 108 HA -0.03 0.11 0.36 -0.75 4.29 3.98 1ff3A1 GLU 108 HB2 0.09 0.01 0.08 -0.04 2.09 2.22 1ff3A1 GLU 108 HB3 0.06 -0.01 0.03 -0.04 1.99 2.02 1ff3A1 GLU 108 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1ff3A1 GLU 108 HG3 0.04 0.04 -0.16 -0.04 2.34 2.23 1ff3A1 GLN 109 H 0.02 0.04 -0.41 -0.55 8.47 7.58 1ff3A1 GLN 109 HA 0.01 0.10 0.42 -0.75 4.36 4.14 1ff3A1 GLN 109 HB2 0.02 0.10 0.07 -0.04 2.15 2.30 1ff3A1 GLN 109 HB3 0.02 0.09 -0.01 -0.04 2.02 2.08 1ff3A1 GLN 109 HG2 0.03 0.06 0.01 -0.04 2.40 2.47 1ff3A1 GLN 109 HG3 0.04 -0.13 0.02 -0.04 2.39 2.28 1ff3A1 GLN 109 HE21 0.04 0.10 0.03 -0.04 6.97 7.10 1ff3A1 GLN 109 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1ff3A1 LEU 110 H -0.09 0.32 -0.34 -0.55 8.37 7.72 1ff3A1 LEU 110 HA 0.03 0.09 0.39 -0.75 4.35 4.11 1ff3A1 LEU 110 HB2 -0.21 0.10 0.11 -0.04 1.64 1.60 1ff3A1 LEU 110 HB3 0.12 -0.03 -0.07 -0.04 1.64 1.61 1ff3A1 LEU 110 HG -0.19 0.14 -0.15 -0.04 1.64 1.41 1ff3A1 LEU 110 HD13 -0.66 -0.03 -0.16 -0.04 0.93 0.04 1ff3A1 LEU 110 HD23 0.13 0.01 -0.13 -0.04 0.89 0.85 1ff3A1 LEU 111 H -0.21 0.45 -0.20 -0.55 8.37 7.86 1ff3A1 LEU 111 HA -0.27 0.01 0.38 -0.75 4.35 3.72 1ff3A1 LEU 111 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 1ff3A1 LEU 111 HB3 0.24 -0.00 -0.03 -0.04 1.64 1.81 1ff3A1 LEU 111 HG -0.71 0.09 -0.04 -0.04 1.64 0.93 1ff3A1 LEU 111 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1ff3A1 LEU 111 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1ff3A1 GLN 112 H 0.02 0.38 -0.32 -0.55 8.47 8.00 1ff3A1 GLN 112 HA 0.16 0.01 0.38 -0.75 4.36 4.15 1ff3A1 GLN 112 HB2 0.06 -0.01 0.09 -0.04 2.15 2.25 1ff3A1 GLN 112 HB3 0.02 0.18 0.15 -0.04 2.02 2.33 1ff3A1 GLN 112 HG2 0.03 0.02 -0.21 -0.04 2.40 2.20 1ff3A1 GLN 112 HG3 0.07 -0.05 0.04 -0.04 2.39 2.41 1ff3A1 GLN 112 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1ff3A1 GLN 112 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 1ff3A1 VAL 113 H -0.03 0.39 -0.26 -0.55 8.24 7.78 1ff3A1 VAL 113 HA -0.09 0.02 0.30 -0.75 4.13 3.60 1ff3A1 VAL 113 HB -0.05 0.09 0.09 -0.04 2.12 2.21 1ff3A1 VAL 113 HG13 -0.45 -0.00 -0.19 -0.04 0.97 0.28 1ff3A1 VAL 113 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.91 1ff3A1 PHE 114 H -0.15 0.55 -0.19 -0.55 8.34 8.00 1ff3A1 PHE 114 HA -0.41 -0.01 0.27 -0.75 4.62 3.72 1ff3A1 PHE 114 HB2 -1.30 -0.04 0.02 -0.04 3.15 1.79 1ff3A1 PHE 114 HB3 -0.77 0.08 0.17 -0.04 3.06 2.50 1ff3A1 PHE 114 HD2 -1.49 -0.01 -0.12 -0.04 7.28 5.62 1ff3A1 PHE 114 HE2 -1.35 0.06 -0.06 -0.04 7.38 5.99 1ff3A1 PHE 114 HZ -0.39 -0.07 -0.13 -0.04 7.32 6.69 1ff3A1 TRP 115 H -0.02 0.65 -0.07 -0.55 7.97 7.98 1ff3A1 TRP 115 HA -0.59 0.03 0.40 -0.75 4.62 3.71 1ff3A1 TRP 115 HB2 -0.21 0.06 0.10 -0.04 3.23 3.14 1ff3A1 TRP 115 HB3 -1.15 -0.03 -0.01 -0.04 3.23 2.00 1ff3A1 TRP 115 HD1 -0.00 0.05 -0.12 -0.04 7.22 7.11 1ff3A1 TRP 115 HE1 0.03 -0.06 -0.09 -0.04 10.20 10.04 1ff3A1 TRP 115 HE3 -1.07 0.04 0.05 -0.04 7.59 6.57 1ff3A1 TRP 115 HZ2 0.09 -0.01 -0.07 -0.04 7.44 7.41 1ff3A1 TRP 115 HZ3 -0.04 -0.03 0.02 -0.04 7.13 7.03 1ff3A1 TRP 115 HH2 0.11 0.01 -0.03 -0.04 7.19 7.24 1ff3A1 GLU 116 H -0.02 0.48 -0.24 -0.55 8.60 8.28 1ff3A1 GLU 116 HA 0.08 0.16 0.86 -0.75 4.29 4.63 1ff3A1 GLU 116 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 1ff3A1 GLU 116 HB3 0.06 -0.09 0.15 -0.04 1.99 2.07 1ff3A1 GLU 116 HG2 0.23 0.06 0.04 -0.04 2.34 2.62 1ff3A1 GLU 116 HG3 0.13 0.21 0.11 -0.04 2.34 2.74 1ff3A1 ASN 117 H -0.13 0.40 -0.30 -0.55 8.53 7.96 1ff3A1 ASN 117 HA -0.06 0.08 0.96 -0.75 4.76 4.99 1ff3A1 ASN 117 HB2 -0.20 0.22 0.02 -0.04 2.88 2.88 1ff3A1 ASN 117 HB3 -0.14 -0.11 0.08 -0.04 2.79 2.57 1ff3A1 ASN 117 HD21 -0.11 -0.08 -0.10 -0.04 7.03 6.70 1ff3A1 ASN 117 HD22 -0.16 0.49 0.08 -0.04 7.74 8.11 1ff3A1 HIS 118 H -0.09 0.37 -0.10 -0.55 8.41 8.05 1ff3A1 HIS 118 HA -0.12 0.17 0.42 -0.75 4.63 4.35 1ff3A1 HIS 118 HB2 -0.15 0.05 0.20 -0.04 3.26 3.32 1ff3A1 HIS 118 HB3 -0.22 0.04 -0.18 -0.04 3.20 2.79 1ff3A1 HIS 118 HD2 -0.18 0.06 -0.13 -0.04 6.97 6.68 1ff3A1 HIS 118 HE1 -2.24 -0.08 -0.17 -0.04 7.75 5.22 1ff3A1 ASP 119 H -0.11 0.16 0.16 -0.55 8.40 8.06 1ff3A1 ASP 119 HA -0.16 0.17 0.73 -0.75 4.63 4.61 1ff3A1 ASP 119 HB2 -0.07 0.08 0.08 -0.04 2.71 2.76 1ff3A1 ASP 119 HB3 -0.08 -0.05 0.23 -0.04 2.70 2.77 1ff3A1 PRO 120 HA -0.20 0.16 0.62 -0.51 4.44 4.51 1ff3A1 PRO 120 HB2 0.26 -0.09 0.19 -0.04 2.28 2.60 1ff3A1 PRO 120 HB3 -0.44 0.10 0.06 -0.04 2.02 1.70 1ff3A1 PRO 120 HG2 0.24 -0.02 -0.05 -0.04 2.03 2.16 1ff3A1 PRO 120 HG3 0.20 0.11 0.08 -0.04 2.03 2.37 1ff3A1 PRO 120 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 1ff3A1 PRO 120 HD3 -0.38 0.55 0.30 -0.04 3.65 4.08 1ff3A1 ALA 121 H -0.03 0.15 -0.49 -0.55 8.40 7.49 1ff3A1 ALA 121 HA 0.05 0.00 0.99 -0.75 4.34 4.63 1ff3A1 ALA 121 HB3 0.05 0.03 -0.12 -0.04 1.41 1.33 1ff3A1 GLN 122 H 0.01 0.23 -0.00 -0.55 8.47 8.16 1ff3A1 GLN 122 HA 0.01 0.20 0.87 -0.75 4.36 4.69 1ff3A1 GLN 122 HB2 -0.02 0.27 0.06 -0.04 2.15 2.42 1ff3A1 GLN 122 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1ff3A1 GLN 122 HG2 -0.02 0.04 -0.08 -0.04 2.40 2.30 1ff3A1 GLN 122 HG3 -0.03 -0.13 -0.13 -0.04 2.39 2.06 1ff3A1 GLN 122 HE21 -0.06 -0.02 0.05 -0.04 6.97 6.89 1ff3A1 GLN 122 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1ff3A1 GLY 123 H 0.04 -0.03 -0.07 -0.55 8.43 7.83 1ff3A1 GLY 123 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 1ff3A1 GLY 123 HA3 0.03 0.06 0.46 -0.51 4.01 4.04 1ff3A1 MET 124 H 0.01 0.15 0.13 -0.55 8.47 8.21 1ff3A1 MET 124 HA 0.04 0.11 0.49 -0.75 4.52 4.41 1ff3A1 MET 124 HB2 -0.01 -0.02 0.21 -0.04 2.15 2.29 1ff3A1 MET 124 HB3 0.01 -0.09 -0.07 -0.04 2.03 1.84 1ff3A1 MET 124 HG2 -0.01 -0.08 0.10 -0.04 2.63 2.59 1ff3A1 MET 124 HG3 -0.04 0.30 0.13 -0.04 2.56 2.90 1ff3A1 MET 124 HE3 0.03 -0.01 0.01 -0.04 2.10 2.08 1ff3A1 ARG 125 H 0.04 0.62 -0.36 -0.55 8.46 8.21 1ff3A1 ARG 125 HA 0.05 0.07 0.38 -0.75 4.34 4.08 1ff3A1 ARG 125 HB2 -0.24 0.01 0.12 -0.04 1.90 1.74 1ff3A1 ARG 125 HB3 0.01 0.02 -0.46 -0.04 1.80 1.32 1ff3A1 ARG 125 HG2 -0.06 0.00 -0.33 -0.04 1.67 1.25 1ff3A1 ARG 125 HG3 -0.19 -0.01 -0.50 -0.04 1.67 0.93 1ff3A1 ARG 125 HD2 -0.07 -0.06 -0.14 -0.04 3.22 2.91 1ff3A1 ARG 125 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.06 1ff3A1 GLN 126 H -0.20 0.63 0.15 -0.55 8.47 8.50 1ff3A1 GLN 126 HA -0.05 0.09 0.75 -0.75 4.36 4.39 1ff3A1 GLN 126 HB2 0.04 0.27 -0.08 -0.04 2.15 2.34 1ff3A1 GLN 126 HB3 -0.06 -0.16 0.19 -0.04 2.02 1.95 1ff3A1 GLN 126 HG2 0.03 0.22 0.16 -0.04 2.40 2.77 1ff3A1 GLN 126 HG3 -0.04 -0.07 -0.07 -0.04 2.39 2.17 1ff3A1 GLN 126 HE21 -0.01 0.40 0.24 -0.04 6.97 7.56 1ff3A1 GLN 126 HE22 0.07 0.11 0.10 -0.04 7.69 7.92 1ff3A1 GLY 127 H -0.09 0.15 0.11 -0.55 8.43 8.05 1ff3A1 GLY 127 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 1ff3A1 GLY 127 HA3 -0.12 0.04 0.53 -0.51 4.01 3.95 1ff3A1 ASN 128 H -0.16 0.13 0.25 -0.55 8.53 8.20 1ff3A1 ASN 128 HA -0.20 0.21 0.75 -0.75 4.76 4.77 1ff3A1 ASN 128 HB2 -0.09 -0.02 0.12 -0.04 2.88 2.85 1ff3A1 ASN 128 HB3 -0.03 -0.00 0.19 -0.04 2.79 2.90 1ff3A1 ASN 128 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 1ff3A1 ASN 128 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1ff3A1 ASP 129 H -0.35 0.56 -0.16 -0.55 8.40 7.90 1ff3A1 ASP 129 HA -0.34 0.10 0.84 -0.75 4.63 4.48 1ff3A1 ASP 129 HB2 -0.80 0.09 0.25 -0.04 2.71 2.21 1ff3A1 ASP 129 HB3 -2.03 -0.00 0.02 -0.04 2.70 0.65 1ff3A1 HIS 130 H 0.02 0.18 0.14 -0.55 8.41 8.21 1ff3A1 HIS 130 HA 0.02 0.17 0.87 -0.75 4.63 4.93 1ff3A1 HIS 130 HB2 -0.04 -0.02 0.12 -0.04 3.26 3.28 1ff3A1 HIS 130 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.18 1ff3A1 HIS 130 HD2 -0.06 0.08 -0.01 -0.04 6.97 6.93 1ff3A1 HIS 130 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.60 1ff3A1 GLY 131 H 0.15 0.71 0.16 -0.55 8.43 8.90 1ff3A1 GLY 131 HA2 0.04 0.22 0.06 -0.51 4.01 3.81 1ff3A1 GLY 131 HA3 0.07 0.03 0.67 -0.51 4.01 4.27 1ff3A1 THR 132 H -0.03 0.51 0.18 -0.55 8.28 8.40 1ff3A1 THR 132 HA 0.01 0.05 0.37 -0.75 4.39 4.06 1ff3A1 THR 132 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 1ff3A1 THR 132 HG23 -0.00 0.06 -0.30 -0.04 1.22 0.94 1ff3A1 GLN 133 H -0.20 0.04 -0.35 -0.55 8.47 7.40 1ff3A1 GLN 133 HA -0.12 0.36 0.59 -0.75 4.36 4.44 1ff3A1 GLN 133 HB2 -0.31 -0.07 -0.01 -0.04 2.15 1.71 1ff3A1 GLN 133 HB3 -0.28 0.08 0.01 -0.04 2.02 1.79 1ff3A1 GLN 133 HG2 -1.63 0.07 -0.40 -0.04 2.40 0.39 1ff3A1 GLN 133 HG3 -0.81 -0.06 -0.16 -0.04 2.39 1.32 1ff3A1 GLN 133 HE21 -0.10 0.02 0.14 -0.04 6.97 6.99 1ff3A1 GLN 133 HE22 -0.40 -0.06 -0.00 -0.04 7.69 7.19 1ff3A1 TYR 134 H -0.08 0.46 -0.60 -0.55 8.29 7.51 1ff3A1 TYR 134 HA -0.02 0.12 0.80 -0.75 4.56 4.69 1ff3A1 TYR 134 HB2 -0.05 0.16 -0.16 -0.04 3.06 2.97 1ff3A1 TYR 134 HB3 -0.04 -0.08 0.05 -0.04 2.98 2.87 1ff3A1 TYR 134 HD2 -0.08 0.00 -0.40 -0.04 7.15 6.64 1ff3A1 TYR 134 HE2 -0.14 0.09 -0.12 -0.04 6.85 6.65 1ff3A1 ARG 135 H 0.05 0.30 -0.32 -0.55 8.46 7.94 1ff3A1 ARG 135 HA 0.09 0.17 0.43 -0.75 4.34 4.27 1ff3A1 ARG 135 HB2 0.07 0.01 0.03 -0.04 1.90 1.97 1ff3A1 ARG 135 HB3 0.05 -0.08 0.07 -0.04 1.80 1.80 1ff3A1 ARG 135 HG2 0.06 0.17 0.02 -0.04 1.67 1.89 1ff3A1 ARG 135 HG3 0.10 -0.03 -0.31 -0.04 1.67 1.38 1ff3A1 ARG 135 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.18 1ff3A1 ARG 135 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.17 1ff3A1 SER 136 H 0.10 0.11 0.14 -0.55 8.46 8.26 1ff3A1 SER 136 HA 0.12 0.29 0.59 -0.75 4.49 4.74 1ff3A1 SER 136 HB2 0.21 0.06 0.09 -0.04 3.95 4.27 1ff3A1 SER 136 HB3 0.13 -0.09 0.12 -0.04 3.93 4.05 1ff3A1 ALA 137 H 0.17 0.59 0.40 -0.55 8.40 9.02 1ff3A1 ALA 137 HA -0.08 0.13 0.64 -0.75 4.34 4.28 1ff3A1 ALA 137 HB3 -0.26 0.03 -0.10 -0.04 1.41 1.03 1ff3A1 ILE 138 H -0.36 0.65 0.39 -0.55 8.25 8.38 1ff3A1 ILE 138 HA -0.28 0.15 0.97 -0.75 4.18 4.27 1ff3A1 ILE 138 HB -0.18 -0.03 0.13 -0.04 1.89 1.76 1ff3A1 ILE 138 HG12 -1.26 0.05 -0.08 -0.04 1.49 0.16 1ff3A1 ILE 138 HG13 -0.63 -0.02 -0.27 -0.04 1.21 0.25 1ff3A1 ILE 138 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1ff3A1 ILE 138 HD13 -0.43 -0.01 -0.07 -0.04 0.88 0.33 1ff3A1 TYR 139 H -0.17 0.52 0.14 -0.55 8.29 8.23 1ff3A1 TYR 139 HA -0.05 0.48 1.00 -0.75 4.56 5.24 1ff3A1 TYR 139 HB2 -0.11 -0.06 0.09 -0.04 3.06 2.94 1ff3A1 TYR 139 HB3 -0.06 -0.04 0.04 -0.04 2.98 2.88 1ff3A1 TYR 139 HD2 -0.02 0.09 -0.31 -0.04 7.15 6.88 1ff3A1 TYR 139 HE2 0.04 0.04 -0.24 -0.04 6.85 6.65 1ff3A1 PRO 140 HA -0.11 -0.06 0.43 -0.51 4.44 4.18 1ff3A1 PRO 140 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 1ff3A1 PRO 140 HB3 -0.05 -0.13 -0.06 -0.04 2.02 1.73 1ff3A1 PRO 140 HG2 0.01 0.05 -0.07 -0.04 2.03 1.98 1ff3A1 PRO 140 HG3 0.02 0.02 -0.14 -0.04 2.03 1.90 1ff3A1 PRO 140 HD2 0.00 0.20 -0.13 -0.04 3.68 3.71 1ff3A1 PRO 140 HD3 -0.08 0.29 -0.47 -0.04 3.65 3.36 1ff3A1 LEU 141 H -0.15 0.04 0.29 -0.55 8.37 8.01 1ff3A1 LEU 141 HA -0.05 0.24 0.92 -0.75 4.35 4.71 1ff3A1 LEU 141 HB2 -0.12 0.01 0.18 -0.04 1.64 1.67 1ff3A1 LEU 141 HB3 -0.08 -0.00 0.15 -0.04 1.64 1.67 1ff3A1 LEU 141 HG -0.08 0.13 -0.09 -0.04 1.64 1.56 1ff3A1 LEU 141 HD13 -0.11 0.02 -0.09 -0.04 0.93 0.71 1ff3A1 LEU 141 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1ff3A1 THR 142 H -0.11 0.01 0.15 -0.55 8.28 7.78 1ff3A1 THR 142 HA -0.05 0.34 0.81 -0.75 4.39 4.74 1ff3A1 THR 142 HB -0.06 0.05 0.18 -0.04 4.32 4.45 1ff3A1 THR 142 HG23 -0.09 0.05 -0.14 -0.04 1.22 1.00 1ff3A1 PRO 143 HA -0.01 0.12 0.47 -0.51 4.44 4.50 1ff3A1 PRO 143 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1ff3A1 PRO 143 HB3 -0.00 0.09 0.10 -0.04 2.02 2.16 1ff3A1 PRO 143 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 1ff3A1 PRO 143 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 1ff3A1 PRO 143 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 1ff3A1 PRO 143 HD3 -0.03 0.24 0.23 -0.04 3.65 4.04 1ff3A1 GLU 144 H -0.04 0.16 -0.14 -0.55 8.60 8.03 1ff3A1 GLU 144 HA 0.00 0.12 0.40 -0.75 4.29 4.07 1ff3A1 GLU 144 HB2 -0.06 -0.05 0.08 -0.04 2.09 2.02 1ff3A1 GLU 144 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1ff3A1 GLU 144 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 1ff3A1 GLU 144 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 1ff3A1 GLN 145 H -0.15 0.06 -0.18 -0.55 8.47 7.65 1ff3A1 GLN 145 HA -0.29 0.06 0.43 -0.75 4.36 3.81 1ff3A1 GLN 145 HB2 -0.27 -0.10 0.22 -0.04 2.15 1.96 1ff3A1 GLN 145 HB3 -0.61 0.07 0.06 -0.04 2.02 1.50 1ff3A1 GLN 145 HG2 -1.28 0.01 0.05 -0.04 2.40 1.14 1ff3A1 GLN 145 HG3 -0.38 -0.04 0.09 -0.04 2.39 2.03 1ff3A1 GLN 145 HE21 -0.07 0.53 0.17 -0.04 6.97 7.56 1ff3A1 GLN 145 HE22 -0.21 -0.09 0.01 -0.04 7.69 7.37 1ff3A1 ASP 146 H -0.05 0.52 -0.11 -0.55 8.40 8.22 1ff3A1 ASP 146 HA 0.04 0.03 0.35 -0.75 4.63 4.30 1ff3A1 ASP 146 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 1ff3A1 ASP 146 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 1ff3A1 ALA 147 H 0.03 0.58 -0.13 -0.55 8.40 8.33 1ff3A1 ALA 147 HA 0.05 0.04 0.41 -0.75 4.34 4.09 1ff3A1 ALA 147 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1ff3A1 ALA 148 H 0.11 0.47 -0.12 -0.55 8.40 8.32 1ff3A1 ALA 148 HA 0.11 0.02 0.44 -0.75 4.34 4.17 1ff3A1 ALA 148 HB3 0.25 -0.00 0.09 -0.04 1.41 1.71 1ff3A1 ALA 149 H 0.22 0.70 -0.12 -0.55 8.40 8.65 1ff3A1 ALA 149 HA 0.23 0.01 0.41 -0.75 4.34 4.23 1ff3A1 ALA 149 HB3 0.17 0.01 0.07 -0.04 1.41 1.61 1ff3A1 ARG 150 H 0.11 0.64 -0.00 -0.55 8.46 8.65 1ff3A1 ARG 150 HA 0.12 0.03 0.42 -0.75 4.34 4.15 1ff3A1 ARG 150 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 1ff3A1 ARG 150 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 1ff3A1 ARG 150 HG2 0.07 -0.01 0.04 -0.04 1.67 1.73 1ff3A1 ARG 150 HG3 0.07 0.08 0.11 -0.04 1.67 1.89 1ff3A1 ARG 150 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1ff3A1 ARG 150 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 1ff3A1 ALA 151 H 0.08 0.48 -0.26 -0.55 8.40 8.16 1ff3A1 ALA 151 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1ff3A1 ALA 151 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1ff3A1 SER 152 H 0.10 0.56 -0.13 -0.55 8.46 8.45 1ff3A1 SER 152 HA -0.05 0.02 0.42 -0.75 4.49 4.12 1ff3A1 SER 152 HB2 0.06 -0.04 0.03 -0.04 3.95 3.95 1ff3A1 SER 152 HB3 0.14 -0.01 0.12 -0.04 3.93 4.14 1ff3A1 LEU 153 H 0.10 0.49 -0.19 -0.55 8.37 8.22 1ff3A1 LEU 153 HA -0.84 0.02 0.41 -0.75 4.35 3.19 1ff3A1 LEU 153 HB2 0.41 0.04 0.07 -0.04 1.64 2.12 1ff3A1 LEU 153 HB3 0.10 0.10 0.12 -0.04 1.64 1.92 1ff3A1 LEU 153 HG 0.22 -0.05 0.04 -0.04 1.64 1.80 1ff3A1 LEU 153 HD13 0.28 0.02 -0.07 -0.04 0.93 1.11 1ff3A1 LEU 153 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 1ff3A1 GLU 154 H -0.04 0.42 -0.20 -0.55 8.60 8.23 1ff3A1 GLU 154 HA -0.06 0.02 0.45 -0.75 4.29 3.94 1ff3A1 GLU 154 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1ff3A1 GLU 154 HB3 -0.03 0.22 0.23 -0.04 1.99 2.37 1ff3A1 GLU 154 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1ff3A1 GLU 154 HG3 -0.04 -0.01 -0.21 -0.04 2.34 2.05 1ff3A1 ARG 155 H -0.11 0.45 -0.11 -0.55 8.46 8.14 1ff3A1 ARG 155 HA -0.09 0.00 0.47 -0.75 4.34 3.97 1ff3A1 ARG 155 HB2 -0.11 0.10 0.13 -0.04 1.90 1.97 1ff3A1 ARG 155 HB3 -0.08 -0.00 0.04 -0.04 1.80 1.71 1ff3A1 ARG 155 HG2 -0.04 -0.08 0.02 -0.04 1.67 1.53 1ff3A1 ARG 155 HG3 -0.04 0.21 0.03 -0.04 1.67 1.83 1ff3A1 ARG 155 HD2 -0.03 0.05 -0.13 -0.04 3.22 3.07 1ff3A1 ARG 155 HD3 -0.01 -0.21 -0.05 -0.04 3.22 2.91 1ff3A1 PHE 156 H -0.31 0.60 -0.14 -0.55 8.34 7.94 1ff3A1 PHE 156 HA -0.30 0.06 0.48 -0.75 4.62 4.12 1ff3A1 PHE 156 HB2 -1.23 0.07 0.12 -0.04 3.15 2.07 1ff3A1 PHE 156 HB3 -1.02 0.05 0.08 -0.04 3.06 2.13 1ff3A1 PHE 156 HD2 -0.19 -0.04 -0.12 -0.04 7.28 6.88 1ff3A1 PHE 156 HE2 0.03 -0.02 -0.22 -0.04 7.38 7.14 1ff3A1 PHE 156 HZ 0.02 -0.04 0.00 -0.04 7.32 7.26 1ff3A1 GLN 157 H -0.18 0.54 -0.15 -0.55 8.47 8.13 1ff3A1 GLN 157 HA -0.12 0.02 0.46 -0.75 4.36 3.97 1ff3A1 GLN 157 HB2 -0.10 0.03 0.18 -0.04 2.15 2.22 1ff3A1 GLN 157 HB3 -0.09 0.12 0.20 -0.04 2.02 2.21 1ff3A1 GLN 157 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.33 1ff3A1 GLN 157 HG3 -0.06 -0.02 -0.11 -0.04 2.39 2.16 1ff3A1 GLN 157 HE21 -0.02 0.47 0.21 -0.04 6.97 7.58 1ff3A1 GLN 157 HE22 -0.05 -0.08 0.11 -0.04 7.69 7.64 1ff3A1 ALA 158 H -0.14 0.43 -0.19 -0.55 8.40 7.95 1ff3A1 ALA 158 HA -0.09 -0.00 0.44 -0.75 4.34 3.94 1ff3A1 ALA 158 HB3 -0.09 0.04 0.13 -0.04 1.41 1.45 1ff3A1 ALA 159 H -0.25 0.46 -0.16 -0.55 8.40 7.90 1ff3A1 ALA 159 HA -0.18 -0.03 0.44 -0.75 4.34 3.82 1ff3A1 ALA 159 HB3 -0.39 0.02 0.15 -0.04 1.41 1.15 1ff3A1 MET 160 H -0.38 0.55 -0.17 -0.55 8.47 7.92 1ff3A1 MET 160 HA -0.24 -0.02 0.46 -0.75 4.52 3.97 1ff3A1 MET 160 HB2 -0.18 0.14 0.24 -0.04 2.15 2.32 1ff3A1 MET 160 HB3 -0.11 0.10 0.08 -0.04 2.03 2.06 1ff3A1 MET 160 HG2 -0.17 -0.08 0.03 -0.04 2.63 2.37 1ff3A1 MET 160 HG3 -0.69 0.10 0.05 -0.04 2.56 1.97 1ff3A1 MET 160 HE3 0.03 0.01 -0.14 -0.04 2.10 1.96 1ff3A1 LEU 161 H -0.12 0.49 -0.07 -0.55 8.37 8.13 1ff3A1 LEU 161 HA -0.05 0.05 0.31 -0.75 4.35 3.90 1ff3A1 LEU 161 HB2 -0.07 0.12 0.21 -0.04 1.64 1.85 1ff3A1 LEU 161 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.46 1ff3A1 LEU 161 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 1ff3A1 LEU 161 HD13 -0.03 0.10 0.02 -0.04 0.93 0.98 1ff3A1 LEU 161 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1ff3A1 ALA 162 H -0.10 0.55 -0.18 -0.55 8.40 8.13 1ff3A1 ALA 162 HA -0.05 -0.01 0.45 -0.75 4.34 3.96 1ff3A1 ALA 162 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 1ff3A1 ALA 163 H -0.10 0.40 -0.45 -0.55 8.40 7.70 1ff3A1 ALA 163 HA -0.06 0.08 0.69 -0.75 4.34 4.29 1ff3A1 ALA 163 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.41 1ff3A1 ASP 164 H -0.05 0.41 -0.55 -0.55 8.40 7.66 1ff3A1 ASP 164 HA -0.03 0.04 0.26 -0.75 4.63 4.15 1ff3A1 ASP 164 HB2 -0.03 0.20 -0.23 -0.04 2.71 2.61 1ff3A1 ASP 164 HB3 -0.02 -0.10 0.25 -0.04 2.70 2.79 1ff3A1 ASP 165 H -0.06 0.74 -0.20 -0.55 8.40 8.33 1ff3A1 ASP 165 HA -0.02 0.07 0.77 -0.75 4.63 4.69 1ff3A1 ASP 165 HB2 -0.05 0.09 0.02 -0.04 2.71 2.73 1ff3A1 ASP 165 HB3 -0.07 -0.02 0.16 -0.04 2.70 2.74 1ff3A1 ASP 166 H -0.01 0.21 -0.05 -0.55 8.40 8.00 1ff3A1 ASP 166 HA -0.01 0.17 0.48 -0.75 4.63 4.51 1ff3A1 ASP 166 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 1ff3A1 ASP 166 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1ff3A1 ARG 167 H 0.00 0.02 -0.54 -0.55 8.46 7.40 1ff3A1 ARG 167 HA 0.05 0.07 0.51 -0.75 4.34 4.22 1ff3A1 ARG 167 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 1ff3A1 ARG 167 HB3 0.05 0.11 0.02 -0.04 1.80 1.94 1ff3A1 ARG 167 HG2 0.02 0.01 -0.01 -0.04 1.67 1.66 1ff3A1 ARG 167 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.51 1ff3A1 ARG 167 HD2 0.02 0.19 0.02 -0.04 3.22 3.40 1ff3A1 ARG 167 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1ff3A1 HIS 168 H 0.14 0.12 0.15 -0.55 8.41 8.28 1ff3A1 HIS 168 HA 0.03 0.12 0.74 -0.75 4.63 4.77 1ff3A1 HIS 168 HB2 0.02 0.00 0.07 -0.04 3.26 3.32 1ff3A1 HIS 168 HB3 0.03 -0.03 0.09 -0.04 3.20 3.25 1ff3A1 HIS 168 HD2 0.02 -0.01 0.03 -0.04 6.97 6.97 1ff3A1 HIS 168 HE1 0.05 -0.01 0.00 -0.04 7.75 7.75 1ff3A1 ILE 169 H -0.30 0.12 0.14 -0.55 8.25 7.66 1ff3A1 ILE 169 HA 0.05 0.04 0.43 -0.75 4.18 3.95 1ff3A1 ILE 169 HB -0.11 -0.01 0.17 -0.04 1.89 1.89 1ff3A1 ILE 169 HG12 0.19 0.00 -0.04 -0.04 1.49 1.60 1ff3A1 ILE 169 HG13 -0.01 0.02 0.06 -0.04 1.21 1.24 1ff3A1 ILE 169 HG23 0.29 0.04 -0.03 -0.04 0.93 1.19 1ff3A1 ILE 169 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1ff3A1 THR 170 H 0.08 0.45 0.55 -0.55 8.28 8.81 1ff3A1 THR 170 HA 0.11 0.17 0.76 -0.75 4.39 4.68 1ff3A1 THR 170 HB 0.08 -0.01 0.15 -0.04 4.32 4.50 1ff3A1 THR 170 HG23 0.09 0.05 -0.05 -0.04 1.22 1.27 1ff3A1 THR 171 H 0.16 0.11 0.04 -0.55 8.28 8.04 1ff3A1 THR 171 HA 0.12 0.16 0.34 -0.75 4.39 4.26 1ff3A1 THR 171 HB 0.37 -0.05 0.00 -0.04 4.32 4.60 1ff3A1 THR 171 HG23 0.10 -0.02 -0.34 -0.04 1.22 0.92 1ff3A1 GLU 172 H 0.04 0.50 0.39 -0.55 8.60 8.98 1ff3A1 GLU 172 HA 0.06 0.16 0.96 -0.75 4.29 4.71 1ff3A1 GLU 172 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1ff3A1 GLU 172 HB3 0.05 0.10 0.08 -0.04 1.99 2.18 1ff3A1 GLU 172 HG2 -0.02 0.08 0.14 -0.04 2.34 2.50 1ff3A1 GLU 172 HG3 -0.06 -0.07 -0.22 -0.04 2.34 1.95 1ff3A1 ILE 173 H 0.02 0.24 0.16 -0.55 8.25 8.12 1ff3A1 ILE 173 HA -0.13 0.29 1.04 -0.75 4.18 4.62 1ff3A1 ILE 173 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 1ff3A1 ILE 173 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 1ff3A1 ILE 173 HG13 0.09 0.03 -0.35 -0.04 1.21 0.93 1ff3A1 ILE 173 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 1ff3A1 ILE 173 HD13 0.16 -0.02 -0.19 -0.04 0.88 0.80 1ff3A1 ALA 174 H -0.12 0.59 0.28 -0.55 8.40 8.60 1ff3A1 ALA 174 HA 0.04 0.06 0.76 -0.75 4.34 4.45 1ff3A1 ALA 174 HB3 0.12 0.02 -0.08 -0.04 1.41 1.43 1ff3A1 ASN 175 H 0.06 0.08 0.11 -0.55 8.53 8.22 1ff3A1 ASN 175 HA 0.04 0.05 0.40 -0.75 4.76 4.50 1ff3A1 ASN 175 HB2 0.04 -0.02 0.09 -0.04 2.88 2.95 1ff3A1 ASN 175 HB3 0.03 0.11 -0.01 -0.04 2.79 2.87 1ff3A1 ASN 175 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 1ff3A1 ASN 175 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1ff3A1 ALA 176 H 0.04 0.49 0.15 -0.55 8.40 8.53 1ff3A1 ALA 176 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 1ff3A1 ALA 176 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1ff3A1 THR 177 H -0.11 0.07 0.14 -0.55 8.28 7.83 1ff3A1 THR 177 HA -0.02 0.15 0.71 -0.75 4.39 4.48 1ff3A1 THR 177 HB 0.00 0.06 0.13 -0.04 4.32 4.46 1ff3A1 THR 177 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 1ff3A1 PRO 178 HA -0.15 -0.00 0.38 -0.51 4.44 4.15 1ff3A1 PRO 178 HB2 -0.47 0.01 -0.02 -0.04 2.28 1.76 1ff3A1 PRO 178 HB3 -0.35 0.04 0.02 -0.04 2.02 1.69 1ff3A1 PRO 178 HG2 0.04 0.06 0.04 -0.04 2.03 2.14 1ff3A1 PRO 178 HG3 -0.03 0.03 0.06 -0.04 2.03 2.04 1ff3A1 PRO 178 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 1ff3A1 PRO 178 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1ff3A1 PHE 179 H -0.11 0.13 0.15 -0.55 8.34 7.96 1ff3A1 PHE 179 HA -0.30 0.19 0.82 -0.75 4.62 4.57 1ff3A1 PHE 179 HB2 -0.21 0.03 -0.02 -0.04 3.15 2.91 1ff3A1 PHE 179 HB3 -0.19 -0.03 0.10 -0.04 3.06 2.89 1ff3A1 PHE 179 HD2 -0.32 -0.00 -0.26 -0.04 7.28 6.65 1ff3A1 PHE 179 HE2 -0.74 -0.02 -0.41 -0.04 7.38 6.16 1ff3A1 PHE 179 HZ -0.36 0.07 -0.64 -0.04 7.32 6.36 1ff3A1 TYR 180 H -0.65 0.76 0.27 -0.55 8.29 8.13 1ff3A1 TYR 180 HA -0.07 0.11 0.91 -0.75 4.56 4.75 1ff3A1 TYR 180 HB2 -0.21 0.02 0.16 -0.04 3.06 2.99 1ff3A1 TYR 180 HB3 -0.02 0.05 0.03 -0.04 2.98 3.00 1ff3A1 TYR 180 HD2 -0.22 0.04 -0.04 -0.04 7.15 6.89 1ff3A1 TYR 180 HE2 0.08 0.08 -0.12 -0.04 6.85 6.84 1ff3A1 TYR 181 H 0.34 0.13 0.14 -0.55 8.29 8.35 1ff3A1 TYR 181 HA -0.24 0.11 0.51 -0.75 4.56 4.18 1ff3A1 TYR 181 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 1ff3A1 TYR 181 HB3 0.01 0.12 -0.01 -0.04 2.98 3.07 1ff3A1 TYR 181 HD2 0.09 -0.03 0.04 -0.04 7.15 7.21 1ff3A1 TYR 181 HE2 0.12 0.06 0.00 -0.04 6.85 6.99 1ff3A1 ALA 182 H -0.21 0.57 0.29 -0.55 8.40 8.51 1ff3A1 ALA 182 HA 0.02 0.07 0.51 -0.75 4.34 4.18 1ff3A1 ALA 182 HB3 -0.29 -0.03 -0.08 -0.04 1.41 0.97 1ff3A1 GLU 183 H 0.33 0.00 0.14 -0.55 8.60 8.53 1ff3A1 GLU 183 HA 0.13 0.18 0.40 -0.75 4.29 4.25 1ff3A1 GLU 183 HB2 0.25 -0.05 0.12 -0.04 2.09 2.37 1ff3A1 GLU 183 HB3 0.10 -0.03 0.10 -0.04 1.99 2.12 1ff3A1 GLU 183 HG2 0.15 0.02 0.10 -0.04 2.34 2.57 1ff3A1 GLU 183 HG3 0.16 0.14 0.12 -0.04 2.34 2.72 1ff3A1 ASP 184 H 0.06 0.21 0.21 -0.55 8.40 8.33 1ff3A1 ASP 184 HA 0.03 0.10 0.42 -0.75 4.63 4.43 1ff3A1 ASP 184 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 1ff3A1 ASP 184 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1ff3A1 ASP 185 H 0.01 0.04 -0.19 -0.55 8.40 7.71 1ff3A1 ASP 185 HA -0.02 0.15 0.38 -0.75 4.63 4.40 1ff3A1 ASP 185 HB2 -0.08 -0.07 0.02 -0.04 2.71 2.54 1ff3A1 ASP 185 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1ff3A1 HIS 186 H 0.11 0.40 -0.43 -0.55 8.41 7.94 1ff3A1 HIS 186 HA 0.29 0.09 0.58 -0.75 4.63 4.84 1ff3A1 HIS 186 HB2 0.07 0.18 -0.01 -0.04 3.26 3.47 1ff3A1 HIS 186 HB3 0.09 -0.05 -0.02 -0.04 3.20 3.18 1ff3A1 HIS 186 HD2 0.09 -0.13 0.04 -0.04 6.97 6.92 1ff3A1 HIS 186 HE1 -0.24 0.03 -0.02 -0.04 7.75 7.47 1ff3A1 GLN 187 H 0.07 0.38 -0.18 -0.55 8.47 8.20 1ff3A1 GLN 187 HA 0.00 -0.11 0.55 -0.75 4.36 4.05 1ff3A1 GLN 187 HB2 -0.03 0.18 0.23 -0.04 2.15 2.49 1ff3A1 GLN 187 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.94 1ff3A1 GLN 187 HG2 0.05 0.14 -0.02 -0.04 2.40 2.53 1ff3A1 GLN 187 HG3 0.05 -0.04 0.08 -0.04 2.39 2.44 1ff3A1 GLN 187 HE21 0.01 0.36 0.24 -0.04 6.97 7.54 1ff3A1 GLN 187 HE22 0.09 0.41 0.03 -0.04 7.69 8.18 1ff3A1 GLN 188 H 0.07 0.11 0.23 -0.55 8.47 8.34 1ff3A1 GLN 188 HA 0.13 0.02 0.31 -0.75 4.36 4.06 1ff3A1 GLN 188 HB2 -0.38 0.22 -0.02 -0.04 2.15 1.93 1ff3A1 GLN 188 HB3 -0.71 -0.02 0.18 -0.04 2.02 1.42 1ff3A1 GLN 188 HG2 -1.34 -0.13 0.05 -0.04 2.40 0.94 1ff3A1 GLN 188 HG3 -0.69 0.07 0.04 -0.04 2.39 1.76 1ff3A1 GLN 188 HE21 -0.19 0.11 0.09 -0.04 6.97 6.93 1ff3A1 GLN 188 HE22 -0.18 0.02 0.01 -0.04 7.69 7.49 1ff3A1 TYR 189 H 0.19 0.32 -0.30 -0.55 8.29 7.95 1ff3A1 TYR 189 HA -0.21 0.19 0.25 -0.75 4.56 4.03 1ff3A1 TYR 189 HB2 -0.29 0.13 0.13 -0.04 3.06 2.99 1ff3A1 TYR 189 HB3 -0.63 -0.13 0.13 -0.04 2.98 2.31 1ff3A1 TYR 189 HD2 -0.68 0.14 -0.05 -0.04 7.15 6.51 1ff3A1 TYR 189 HE2 -0.41 -0.00 -0.04 -0.04 6.85 6.35 1ff3A1 LEU 190 H 0.19 0.08 -0.14 -0.55 8.37 7.95 1ff3A1 LEU 190 HA -0.21 0.27 0.39 -0.75 4.35 4.05 1ff3A1 LEU 190 HB2 0.19 -0.04 -0.03 -0.04 1.64 1.72 1ff3A1 LEU 190 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1ff3A1 LEU 190 HG 0.05 -0.14 -0.05 -0.04 1.64 1.46 1ff3A1 LEU 190 HD13 -0.35 0.02 -0.18 -0.04 0.93 0.37 1ff3A1 LEU 190 HD23 0.07 0.05 -0.06 -0.04 0.89 0.90 1ff3A1 HIS 191 H 0.14 0.25 -0.53 -0.55 8.41 7.73 1ff3A1 HIS 191 HA 0.03 0.13 0.55 -0.75 4.63 4.58 1ff3A1 HIS 191 HB2 -0.36 -0.09 -0.00 -0.04 3.26 2.77 1ff3A1 HIS 191 HB3 -0.40 0.13 0.10 -0.04 3.20 2.98 1ff3A1 HIS 191 HD2 -0.27 -0.01 -0.26 -0.04 6.97 6.37 1ff3A1 HIS 191 HE1 -0.12 0.02 0.02 -0.04 7.75 7.62 1ff3A1 LYS 192 H -0.19 0.37 -0.00 -0.55 8.42 8.04 1ff3A1 LYS 192 HA -0.28 0.04 0.47 -0.75 4.32 3.79 1ff3A1 LYS 192 HB2 -0.35 0.09 0.11 -0.04 1.87 1.68 1ff3A1 LYS 192 HB3 -0.24 -0.08 0.05 -0.04 1.79 1.48 1ff3A1 LYS 192 HG2 -0.11 -0.06 0.02 -0.04 1.46 1.27 1ff3A1 LYS 192 HG3 -0.12 0.07 0.05 -0.04 1.46 1.41 1ff3A1 LYS 192 HD2 -0.14 0.09 -0.08 -0.04 1.69 1.51 1ff3A1 LYS 192 HD3 -0.13 -0.10 -0.00 -0.04 1.68 1.41 1ff3A1 LYS 192 HE2 -0.11 -0.11 0.01 -0.04 2.99 2.73 1ff3A1 LYS 192 HE3 -0.15 0.02 0.02 -0.04 2.99 2.84 1ff3A1 ASN 193 H -0.54 0.52 -0.16 -0.55 8.53 7.81 1ff3A1 ASN 193 HA -0.71 0.18 0.84 -0.75 4.76 4.32 1ff3A1 ASN 193 HB2 -1.23 0.00 0.15 -0.04 2.88 1.76 1ff3A1 ASN 193 HB3 -1.46 -0.08 0.05 -0.04 2.79 1.26 1ff3A1 ASN 193 HD21 -0.24 -0.05 -0.08 -0.04 7.03 6.62 1ff3A1 ASN 193 HD22 -0.41 0.01 -0.02 -0.04 7.74 7.28 1ff3A1 PRO 194 HA -0.14 0.23 0.41 -0.51 4.44 4.43 1ff3A1 PRO 194 HB2 -0.08 -0.05 0.18 -0.04 2.28 2.29 1ff3A1 PRO 194 HB3 -0.15 0.08 0.08 -0.04 2.02 1.99 1ff3A1 PRO 194 HG2 -0.17 -0.05 -0.06 -0.04 2.03 1.72 1ff3A1 PRO 194 HG3 -0.16 0.01 0.02 -0.04 2.03 1.86 1ff3A1 PRO 194 HD2 -0.44 0.06 0.10 -0.04 3.68 3.36 1ff3A1 PRO 194 HD3 -0.33 0.28 -0.25 -0.04 3.65 3.31 1ff3A1 TYR 195 H -0.36 0.55 -0.41 -0.55 8.29 7.51 1ff3A1 TYR 195 HA 0.02 0.04 0.48 -0.75 4.56 4.35 1ff3A1 TYR 195 HB2 0.09 0.03 -0.04 -0.04 3.06 3.10 1ff3A1 TYR 195 HB3 0.07 -0.06 0.09 -0.04 2.98 3.04 1ff3A1 TYR 195 HD2 0.02 0.02 -0.08 -0.04 7.15 7.06 1ff3A1 TYR 195 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1ff3A1 GLY 196 H 0.19 0.05 0.13 -0.55 8.43 8.27 1ff3A1 GLY 196 HA2 0.14 0.10 0.46 -0.51 4.01 4.21 1ff3A1 GLY 196 HA3 0.12 -0.01 0.31 -0.51 4.01 3.92 1ff3A1 TYR 197 H 0.20 0.27 0.16 -0.55 8.29 8.37 1ff3A1 TYR 197 HA 0.14 0.10 0.82 -0.75 4.56 4.87 1ff3A1 TYR 197 HB2 0.18 0.13 -0.16 -0.04 3.06 3.17 1ff3A1 TYR 197 HB3 0.11 0.05 0.11 -0.04 2.98 3.21 1ff3A1 TYR 197 HD2 0.21 0.11 -0.06 -0.04 7.15 7.37 1ff3A1 TYR 197 HE2 0.18 0.06 -0.08 -0.04 6.85 6.98 1ff3A1 CYS 198 H -0.32 0.18 0.01 -0.55 8.50 7.83 1ff3A1 CYS 198 HA -0.08 0.25 0.89 -0.75 4.58 4.89 1ff3A1 CYS 198 HB2 -0.09 -0.00 0.11 -0.04 2.97 2.95 1ff3A1 CYS 198 HB3 -0.06 0.05 0.17 -0.04 2.97 3.09 1ff3A1 GLY 199 H -0.91 0.12 -0.09 -0.55 8.43 7.00 1ff3A1 GLY 199 HA2 -0.20 0.25 0.88 -0.51 4.01 4.43 1ff3A1 GLY 199 HA3 -0.39 -0.03 0.34 -0.51 4.01 3.43 1ff3A1 ILE 200 H -0.04 0.14 -0.16 -0.55 8.25 7.64 1ff3A1 ILE 200 HA 0.04 0.23 0.93 -0.75 4.18 4.62 1ff3A1 ILE 200 HB 0.26 -0.17 -0.12 -0.04 1.89 1.82 1ff3A1 ILE 200 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 1ff3A1 ILE 200 HG13 -0.02 0.17 -0.17 -0.04 1.21 1.15 1ff3A1 ILE 200 HG23 0.09 -0.01 0.06 -0.04 0.93 1.03 1ff3A1 ILE 200 HD13 -0.00 -0.03 -0.20 -0.04 0.88 0.60 1ff3A1 GLY 201 H -0.01 0.32 0.07 -0.55 8.43 8.26 1ff3A1 GLY 201 HA2 -0.03 0.04 0.41 -0.51 4.01 3.92 1ff3A1 GLY 201 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1ff3A1 GLY 202 H -0.02 0.12 0.08 -0.55 8.43 8.06 1ff3A1 GLY 202 HA2 -0.04 0.13 0.28 -0.51 4.01 3.87 1ff3A1 GLY 202 HA3 -0.00 0.26 0.25 -0.51 4.01 4.02 1ff3A1 ILE 203 H 0.06 0.23 0.11 -0.55 8.25 8.10 1ff3A1 ILE 203 HA 0.00 0.26 0.93 -0.75 4.18 4.62 1ff3A1 ILE 203 HB 0.01 0.03 0.20 -0.04 1.89 2.09 1ff3A1 ILE 203 HG12 0.15 0.08 0.12 -0.04 1.49 1.81 1ff3A1 ILE 203 HG13 0.09 -0.08 -0.03 -0.04 1.21 1.14 1ff3A1 ILE 203 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1ff3A1 ILE 203 HD13 0.11 -0.00 0.03 -0.04 0.88 0.98 1ff3A1 GLY 204 H 0.02 0.12 -0.19 -0.55 8.43 7.83 1ff3A1 GLY 204 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 1ff3A1 GLY 204 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 1ff3A1 VAL 205 H 0.07 -0.05 -0.46 -0.55 8.24 7.25 1ff3A1 VAL 205 HA -0.05 0.17 0.79 -0.75 4.13 4.28 1ff3A1 VAL 205 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 1ff3A1 VAL 205 HG13 -0.53 0.02 -0.25 -0.04 0.97 0.17 1ff3A1 VAL 205 HG23 -0.11 0.06 -0.10 -0.04 0.95 0.77 1ff3A1 CYS 206 H -0.04 0.17 0.11 -0.55 8.50 8.20 1ff3A1 CYS 206 HA 0.14 0.15 0.79 -0.75 4.58 4.90 1ff3A1 CYS 206 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.92 1ff3A1 CYS 206 HB3 0.04 0.06 -0.10 -0.04 2.97 2.93 1ff3A1 LEU 207 H 0.18 0.12 0.07 -0.55 8.37 8.19 1ff3A1 LEU 207 HA 0.22 0.11 0.46 -0.75 4.35 4.39 1ff3A1 LEU 207 HB2 0.24 0.01 0.04 -0.04 1.64 1.90 1ff3A1 LEU 207 HB3 0.14 -0.07 0.12 -0.04 1.64 1.79 1ff3A1 LEU 207 HG 0.04 0.23 -0.32 -0.04 1.64 1.56 1ff3A1 LEU 207 HD13 -0.18 -0.02 -0.02 -0.04 0.93 0.67 1ff3A1 LEU 207 HD23 0.18 -0.03 -0.15 -0.04 0.89 0.85 1ff3A1 PRO 208 HA -0.01 0.06 0.36 -0.51 4.44 4.33 1ff3A1 PRO 208 HB2 -0.04 -0.04 -0.01 -0.04 2.28 2.14 1ff3A1 PRO 208 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1ff3A1 PRO 208 HG2 -0.10 0.11 0.10 -0.04 2.03 2.09 1ff3A1 PRO 208 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 1ff3A1 PRO 208 HD2 -0.07 -0.04 -0.09 -0.04 3.68 3.44 1ff3A1 PRO 208 HD3 -0.10 0.33 0.30 -0.04 3.65 4.14 1ff3A1 PRO 209 HA 0.02 -0.00 0.42 -0.51 4.44 4.36 1ff3A1 PRO 209 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 1ff3A1 PRO 209 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1ff3A1 PRO 209 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.01 1ff3A1 PRO 209 HG3 -0.00 0.01 0.04 -0.04 2.03 2.05 1ff3A1 PRO 209 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1ff3A1 PRO 209 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 1ff3A1 GLU 210 H 0.02 0.03 0.13 -0.55 8.60 8.23 1ff3A1 GLU 210 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1ff3A1 GLU 210 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 1ff3A1 GLU 210 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1ff3A1 GLU 210 HG2 0.03 -0.02 -0.26 -0.04 2.34 2.04 1ff3A1 GLU 210 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1ff3A1 ALA 211 H 0.01 0.13 0.06 -0.55 8.40 8.05 1ff3A1 ALA 211 HA 0.00 0.18 0.27 -0.75 4.34 4.04 1ff3A1 ALA 211 HB3 0.00 0.01 0.07 -0.04 1.41 1.45