============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 5 1.000 39.085 -21.721 22.652 -99.200 -91.000 HIS 8 0.900 45.908 -11.007 19.639 -99.200 -91.000 HIS 10 0.900 52.870 -9.956 18.580 -99.200 -91.000 PHE 50 1.000 45.952 -11.529 39.307 -99.200 -91.000 HIS 55 0.900 60.280 -10.080 34.679 -99.200 -91.000 TYR 57 0.840 53.742 -0.948 33.466 -99.200 -91.000 HIS 70 0.900 43.985 -15.743 49.909 -99.200 -91.000 PHE 74 1.000 45.686 -7.374 44.048 -99.200 -91.000 TYR 84 0.840 44.661 1.779 34.901 -99.200 -91.000 HIS 89 0.900 28.874 -5.995 41.971 -99.200 -91.000 HIS 107 0.900 34.868 6.683 38.979 -99.200 -91.000 PHE 119 1.000 45.117 4.275 50.341 -99.200 -91.000 PHE 140 1.000 37.721 9.934 52.783 -99.200 -91.000 PHE 145 1.000 43.399 9.097 51.529 -99.200 -91.000 TYR 152 0.840 44.657 12.766 39.612 -99.200 -91.000 HIS 175 0.900 40.952 17.074 39.800 -99.200 -91.000 HIS 178 0.900 30.641 15.442 38.593 -99.200 -91.000 TYR 192 0.840 44.429 19.318 51.532 -99.200 -91.000 TYR 196 0.840 51.839 22.534 40.152 -99.200 -91.000 HIS 202 0.900 28.781 19.420 37.539 -99.200 -91.000 PHE 215 1.000 45.638 28.809 54.967 -99.200 -91.000 HIS 223 0.900 37.893 23.523 36.001 -99.200 -91.000 TYR 246 0.840 36.682 26.659 33.468 -99.200 -91.000 HIS 248 0.900 31.306 26.909 34.134 -99.200 -91.000 PHE 260 1.000 36.799 37.495 38.529 -99.200 -91.000 PHE 265 1.000 52.043 46.032 36.696 -99.200 -91.000 TYR 271 0.840 49.390 40.065 32.532 -99.200 -91.000 TYR 272 0.840 42.346 35.968 37.042 -99.200 -91.000 PHE 278 1.000 29.375 29.423 30.936 -99.200 -91.000 TYR 284 0.840 25.420 42.461 27.455 -99.200 -91.000 TRP 285 1.040 22.884 45.290 31.788 -99.200 -91.000 TRP6 285 1.020 21.751 43.606 30.601 -99.200 -91.000 PHE 292 1.000 35.717 39.879 33.313 -99.200 -91.000 PHE 303 1.000 29.828 37.882 32.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ft3A1 ALA 25 HA 0.01 -0.10 0.18 -0.75 4.34 3.68 2ft3A1 ALA 25 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2ft3A1 MET 26 H 0.01 0.02 0.04 -0.55 8.47 7.99 2ft3A1 MET 26 HA 0.01 -0.00 0.45 -0.75 4.52 4.23 2ft3A1 MET 26 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 2ft3A1 MET 26 HB3 0.01 -0.04 0.13 -0.04 2.03 2.09 2ft3A1 MET 26 HG2 0.00 -0.01 0.09 -0.04 2.63 2.67 2ft3A1 MET 26 HG3 0.01 -0.02 0.07 -0.04 2.56 2.58 2ft3A1 MET 26 HE3 -0.01 0.01 0.06 -0.04 2.10 2.12 2ft3A1 CYS 27 H 0.01 0.05 0.08 -0.55 8.50 8.09 2ft3A1 CYS 27 HA 0.03 0.52 1.05 -0.75 4.58 5.43 2ft3A1 CYS 27 HB2 0.04 0.03 -0.03 -0.04 2.97 2.97 2ft3A1 CYS 27 HB3 0.03 -0.06 -0.09 -0.04 2.97 2.80 2ft3A1 PRO 28 HA 0.08 -0.00 0.30 -0.51 4.44 4.30 2ft3A1 PRO 28 HB2 0.05 -0.06 -0.02 -0.04 2.28 2.21 2ft3A1 PRO 28 HB3 0.05 -0.08 0.13 -0.04 2.02 2.08 2ft3A1 PRO 28 HG2 0.03 0.03 0.00 -0.04 2.03 2.05 2ft3A1 PRO 28 HG3 0.03 -0.02 0.05 -0.04 2.03 2.05 2ft3A1 PRO 28 HD2 0.04 -0.01 0.08 -0.04 3.68 3.75 2ft3A1 PRO 28 HD3 0.03 0.58 0.31 -0.04 3.65 4.54 2ft3A1 PHE 29 H 0.20 0.03 0.16 -0.55 8.34 8.17 2ft3A1 PHE 29 HA 0.01 0.15 0.18 -0.75 4.62 4.21 2ft3A1 PHE 29 HB2 0.00 -0.04 0.17 -0.04 3.15 3.24 2ft3A1 PHE 29 HB3 0.01 -0.08 0.17 -0.04 3.06 3.11 2ft3A1 PHE 29 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.23 2ft3A1 PHE 29 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2ft3A1 PHE 29 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 2ft3A1 GLY 30 H 0.13 -0.02 0.05 -0.55 8.43 8.04 2ft3A1 GLY 30 HA2 -0.14 0.07 0.47 -0.51 4.01 3.90 2ft3A1 GLY 30 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 2ft3A1 CYS 31 H 0.03 -0.12 -0.40 -0.55 8.50 7.46 2ft3A1 CYS 31 HA 0.04 0.14 0.44 -0.75 4.58 4.45 2ft3A1 CYS 31 HB2 0.04 0.17 -0.24 -0.04 2.97 2.89 2ft3A1 CYS 31 HB3 0.05 -0.09 -0.15 -0.04 2.97 2.75 2ft3A1 HIS 32 H 0.12 0.49 0.34 -0.55 8.41 8.82 2ft3A1 HIS 32 HA -0.02 0.10 0.73 -0.75 4.63 4.69 2ft3A1 HIS 32 HB2 -0.04 0.11 0.05 -0.04 3.26 3.34 2ft3A1 HIS 32 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.26 2ft3A1 HIS 32 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 2ft3A1 HIS 32 HE1 0.00 -0.04 -0.14 -0.04 7.75 7.53 2ft3A1 CYS 33 H -0.23 0.33 0.25 -0.55 8.50 8.30 2ft3A1 CYS 33 HA 0.14 0.11 0.83 -0.75 4.58 4.90 2ft3A1 CYS 33 HB2 0.04 0.37 0.24 -0.04 2.97 3.59 2ft3A1 CYS 33 HB3 0.07 -0.22 0.09 -0.04 2.97 2.86 2ft3A1 HIS 34 H 0.09 0.55 0.18 -0.55 8.41 8.69 2ft3A1 HIS 34 HA -0.06 0.08 0.89 -0.75 4.63 4.78 2ft3A1 HIS 34 HB2 -0.09 0.04 -0.29 -0.04 3.26 2.88 2ft3A1 HIS 34 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 2ft3A1 HIS 34 HD2 0.03 0.00 -0.04 -0.04 6.97 6.91 2ft3A1 HIS 34 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2ft3A1 LEU 35 H -0.09 0.16 0.14 -0.55 8.37 8.03 2ft3A1 LEU 35 HA -0.13 0.04 0.39 -0.75 4.35 3.89 2ft3A1 LEU 35 HB2 -0.23 0.19 0.19 -0.04 1.64 1.74 2ft3A1 LEU 35 HB3 -0.18 0.03 0.15 -0.04 1.64 1.60 2ft3A1 LEU 35 HG -1.43 -0.10 -0.22 -0.04 1.64 -0.15 2ft3A1 LEU 35 HD13 -0.33 0.02 -0.04 -0.04 0.93 0.54 2ft3A1 LEU 35 HD23 -0.22 0.01 0.03 -0.04 0.89 0.67 2ft3A1 ARG 36 H -0.03 0.08 -0.08 -0.55 8.46 7.88 2ft3A1 ARG 36 HA 0.01 0.02 0.13 -0.75 4.34 3.73 2ft3A1 ARG 36 HB2 -0.03 0.16 -0.06 -0.04 1.90 1.93 2ft3A1 ARG 36 HB3 -0.00 0.09 0.01 -0.04 1.80 1.86 2ft3A1 ARG 36 HG2 -0.02 -0.05 -0.16 -0.04 1.67 1.40 2ft3A1 ARG 36 HG3 -0.05 -0.12 -0.36 -0.04 1.67 1.10 2ft3A1 ARG 36 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.07 2ft3A1 ARG 36 HD3 -0.06 0.19 -0.03 -0.04 3.22 3.28 2ft3A1 VAL 37 H 0.01 0.33 -0.80 -0.55 8.24 7.23 2ft3A1 VAL 37 HA 0.05 0.10 1.05 -0.75 4.13 4.57 2ft3A1 VAL 37 HB 0.08 -0.05 0.09 -0.04 2.12 2.20 2ft3A1 VAL 37 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 2ft3A1 VAL 37 HG23 0.02 0.08 0.07 -0.04 0.95 1.08 2ft3A1 VAL 38 H 0.06 0.65 0.22 -0.55 8.24 8.62 2ft3A1 VAL 38 HA 0.07 0.10 0.88 -0.75 4.13 4.42 2ft3A1 VAL 38 HB 0.06 0.12 0.14 -0.04 2.12 2.41 2ft3A1 VAL 38 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.72 2ft3A1 VAL 38 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.70 2ft3A1 GLN 39 H 0.10 0.52 0.19 -0.55 8.47 8.73 2ft3A1 GLN 39 HA 0.05 0.07 0.87 -0.75 4.36 4.60 2ft3A1 GLN 39 HB2 0.09 -0.07 0.04 -0.04 2.15 2.17 2ft3A1 GLN 39 HB3 0.11 0.28 0.36 -0.04 2.02 2.73 2ft3A1 GLN 39 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2ft3A1 GLN 39 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 2ft3A1 GLN 39 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 2ft3A1 GLN 39 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 2ft3A1 CYS 40 H 0.05 0.68 0.17 -0.55 8.50 8.85 2ft3A1 CYS 40 HA 0.04 0.18 0.94 -0.75 4.58 4.98 2ft3A1 CYS 40 HB2 0.05 0.06 0.09 -0.04 2.97 3.12 2ft3A1 CYS 40 HB3 0.04 -0.07 0.15 -0.04 2.97 3.05 2ft3A1 SER 41 H 0.02 0.22 -0.07 -0.55 8.46 8.08 2ft3A1 SER 41 HA 0.03 0.20 0.83 -0.75 4.49 4.79 2ft3A1 SER 41 HB2 0.01 0.00 0.00 -0.04 3.95 3.93 2ft3A1 SER 41 HB3 0.02 0.13 0.03 -0.04 3.93 4.08 2ft3A1 ASP 42 H 0.02 0.65 0.24 -0.55 8.40 8.76 2ft3A1 ASP 42 HA 0.02 0.37 0.52 -0.75 4.63 4.79 2ft3A1 ASP 42 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 2ft3A1 ASP 42 HB3 0.01 -0.04 0.21 -0.04 2.70 2.85 2ft3A1 LEU 43 H 0.02 0.06 -0.39 -0.55 8.37 7.52 2ft3A1 LEU 43 HA 0.03 0.17 0.61 -0.75 4.35 4.40 2ft3A1 LEU 43 HB2 0.03 -0.06 -0.15 -0.04 1.64 1.42 2ft3A1 LEU 43 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 2ft3A1 LEU 43 HG 0.02 0.18 -0.40 -0.04 1.64 1.39 2ft3A1 LEU 43 HD13 0.03 0.01 -0.29 -0.04 0.93 0.64 2ft3A1 LEU 43 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2ft3A1 GLY 44 H 0.02 0.13 -0.07 -0.55 8.43 7.97 2ft3A1 GLY 44 HA2 0.02 -0.07 0.30 -0.51 4.01 3.76 2ft3A1 GLY 44 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 2ft3A1 LEU 45 H 0.02 0.03 0.09 -0.55 8.37 7.96 2ft3A1 LEU 45 HA 0.02 0.20 0.69 -0.75 4.35 4.51 2ft3A1 LEU 45 HB2 0.02 -0.04 0.05 -0.04 1.64 1.62 2ft3A1 LEU 45 HB3 0.01 0.15 -0.00 -0.04 1.64 1.76 2ft3A1 LEU 45 HG 0.03 -0.08 -0.09 -0.04 1.64 1.46 2ft3A1 LEU 45 HD13 0.03 0.01 0.00 -0.04 0.93 0.94 2ft3A1 LEU 45 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 2ft3A1 LYS 46 H 0.00 0.16 0.10 -0.55 8.42 8.14 2ft3A1 LYS 46 HA -0.00 0.13 0.26 -0.75 4.32 3.95 2ft3A1 LYS 46 HB2 -0.01 0.01 0.00 -0.04 1.87 1.83 2ft3A1 LYS 46 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2ft3A1 LYS 46 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2ft3A1 LYS 46 HG3 -0.01 -0.14 0.07 -0.04 1.46 1.34 2ft3A1 LYS 46 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.60 2ft3A1 LYS 46 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 2ft3A1 LYS 46 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2ft3A1 LYS 46 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2ft3A1 ALA 47 H -0.01 0.14 -0.12 -0.55 8.40 7.86 2ft3A1 ALA 47 HA -0.02 0.08 0.21 -0.75 4.34 3.85 2ft3A1 ALA 47 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 2ft3A1 VAL 48 H -0.09 0.10 0.13 -0.55 8.24 7.82 2ft3A1 VAL 48 HA -0.05 0.06 0.39 -0.75 4.13 3.78 2ft3A1 VAL 48 HB -0.29 0.08 0.09 -0.04 2.12 1.95 2ft3A1 VAL 48 HG13 -0.23 0.03 -0.04 -0.04 0.97 0.70 2ft3A1 VAL 48 HG23 -0.25 -0.03 0.10 -0.04 0.95 0.73 2ft3A1 PRO 49 HA -0.02 -0.01 0.18 -0.51 4.44 4.08 2ft3A1 PRO 49 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 2ft3A1 PRO 49 HB3 0.02 -0.05 0.13 -0.04 2.02 2.08 2ft3A1 PRO 49 HG2 0.01 0.11 -0.03 -0.04 2.03 2.08 2ft3A1 PRO 49 HG3 0.03 -0.00 0.05 -0.04 2.03 2.06 2ft3A1 PRO 49 HD2 -0.02 0.11 0.14 -0.04 3.68 3.87 2ft3A1 PRO 49 HD3 0.00 0.13 0.23 -0.04 3.65 3.97 2ft3A1 LYS 50 H -0.02 0.02 0.14 -0.55 8.42 8.01 2ft3A1 LYS 50 HA -0.04 0.33 0.86 -0.75 4.32 4.72 2ft3A1 LYS 50 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.79 2ft3A1 LYS 50 HB3 -0.02 0.03 0.12 -0.04 1.79 1.87 2ft3A1 LYS 50 HG2 -0.04 0.05 0.01 -0.04 1.46 1.43 2ft3A1 LYS 50 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.34 2ft3A1 LYS 50 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 2ft3A1 LYS 50 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 2ft3A1 LYS 50 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2ft3A1 LYS 50 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2ft3A1 GLU 51 H 0.01 -0.04 -0.08 -0.55 8.60 7.94 2ft3A1 GLU 51 HA 0.01 0.28 1.13 -0.75 4.29 4.95 2ft3A1 GLU 51 HB2 0.03 -0.15 0.08 -0.04 2.09 2.01 2ft3A1 GLU 51 HB3 0.02 0.27 -0.01 -0.04 1.99 2.23 2ft3A1 GLU 51 HG2 0.01 -0.11 -0.10 -0.04 2.34 2.10 2ft3A1 GLU 51 HG3 0.02 -0.00 -0.08 -0.04 2.34 2.23 2ft3A1 ILE 52 H 0.01 0.29 -0.15 -0.55 8.25 7.85 2ft3A1 ILE 52 HA 0.03 0.17 0.99 -0.75 4.18 4.61 2ft3A1 ILE 52 HB 0.03 0.07 -0.05 -0.04 1.89 1.90 2ft3A1 ILE 52 HG12 0.03 0.05 -0.23 -0.04 1.49 1.30 2ft3A1 ILE 52 HG13 0.01 -0.09 -0.69 -0.04 1.21 0.40 2ft3A1 ILE 52 HG23 0.07 0.00 -0.20 -0.04 0.93 0.76 2ft3A1 ILE 52 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 2ft3A1 SER 53 H 0.03 0.27 0.03 -0.55 8.46 8.24 2ft3A1 SER 53 HA 0.03 0.11 0.27 -0.75 4.49 4.15 2ft3A1 SER 53 HB2 0.02 0.16 -0.01 -0.04 3.95 4.08 2ft3A1 SER 53 HB3 0.03 -0.08 0.03 -0.04 3.93 3.87 2ft3A1 PRO 54 HA 0.05 0.24 0.65 -0.51 4.44 4.88 2ft3A1 PRO 54 HB2 0.05 -0.09 0.06 -0.04 2.28 2.25 2ft3A1 PRO 54 HB3 0.03 0.29 0.27 -0.04 2.02 2.56 2ft3A1 PRO 54 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 2ft3A1 PRO 54 HG3 0.03 0.16 0.13 -0.04 2.03 2.30 2ft3A1 PRO 54 HD2 0.03 -0.03 0.21 -0.04 3.68 3.85 2ft3A1 PRO 54 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2ft3A1 ASP 55 H 0.05 0.09 -0.11 -0.55 8.40 7.88 2ft3A1 ASP 55 HA 0.08 0.03 0.29 -0.75 4.63 4.29 2ft3A1 ASP 55 HB2 0.02 -0.04 -0.11 -0.04 2.71 2.54 2ft3A1 ASP 55 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 2ft3A1 THR 56 H 0.05 0.17 -0.97 -0.55 8.28 6.99 2ft3A1 THR 56 HA 0.04 -0.14 0.27 -0.75 4.39 3.81 2ft3A1 THR 56 HB 0.07 0.33 0.02 -0.04 4.32 4.70 2ft3A1 THR 56 HG23 0.07 -0.02 -0.35 -0.04 1.22 0.88 2ft3A1 THR 57 H 0.04 0.52 0.35 -0.55 8.28 8.65 2ft3A1 THR 57 HA 0.09 0.30 0.86 -0.75 4.39 4.89 2ft3A1 THR 57 HB 0.01 0.09 0.12 -0.04 4.32 4.50 2ft3A1 THR 57 HG23 0.02 0.00 0.06 -0.04 1.22 1.27 2ft3A1 LEU 58 H 0.06 0.27 0.35 -0.55 8.37 8.50 2ft3A1 LEU 58 HA 0.04 0.28 1.16 -0.75 4.35 5.07 2ft3A1 LEU 58 HB2 0.06 -0.07 0.24 -0.04 1.64 1.83 2ft3A1 LEU 58 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.60 2ft3A1 LEU 58 HG 0.06 0.03 0.09 -0.04 1.64 1.77 2ft3A1 LEU 58 HD13 0.14 0.00 -0.02 -0.04 0.93 1.01 2ft3A1 LEU 58 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2ft3A1 LEU 59 H 0.01 0.52 0.19 -0.55 8.37 8.54 2ft3A1 LEU 59 HA 0.06 0.22 0.89 -0.75 4.35 4.77 2ft3A1 LEU 59 HB2 0.08 0.06 -0.10 -0.04 1.64 1.64 2ft3A1 LEU 59 HB3 0.09 -0.08 0.20 -0.04 1.64 1.81 2ft3A1 LEU 59 HG 0.11 0.06 -0.07 -0.04 1.64 1.71 2ft3A1 LEU 59 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 2ft3A1 LEU 59 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 2ft3A1 ASP 60 H 0.05 0.59 0.16 -0.55 8.40 8.65 2ft3A1 ASP 60 HA 0.04 0.05 0.83 -0.75 4.63 4.80 2ft3A1 ASP 60 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 2ft3A1 ASP 60 HB3 0.04 0.00 0.32 -0.04 2.70 3.02 2ft3A1 LEU 61 H 0.07 0.68 0.05 -0.55 8.37 8.62 2ft3A1 LEU 61 HA 0.05 0.24 0.87 -0.75 4.35 4.75 2ft3A1 LEU 61 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 2ft3A1 LEU 61 HB3 0.07 -0.06 -0.18 -0.04 1.64 1.42 2ft3A1 LEU 61 HG 0.08 -0.05 0.11 -0.04 1.64 1.74 2ft3A1 LEU 61 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 2ft3A1 LEU 61 HD23 0.15 0.06 -0.02 -0.04 0.89 1.04 2ft3A1 GLN 62 H 0.04 0.11 -0.25 -0.55 8.47 7.82 2ft3A1 GLN 62 HA 0.05 0.36 0.52 -0.75 4.36 4.54 2ft3A1 GLN 62 HB2 0.05 -0.09 -0.14 -0.04 2.15 1.93 2ft3A1 GLN 62 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.93 2ft3A1 GLN 62 HG2 0.03 0.01 -0.28 -0.04 2.40 2.12 2ft3A1 GLN 62 HG3 0.04 0.20 -0.23 -0.04 2.39 2.36 2ft3A1 GLN 62 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 2ft3A1 GLN 62 HE22 0.02 0.05 -0.15 -0.04 7.69 7.57 2ft3A1 ASN 63 H 0.04 0.60 0.15 -0.55 8.53 8.78 2ft3A1 ASN 63 HA 0.04 0.80 0.65 -0.75 4.76 5.49 2ft3A1 ASN 63 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2ft3A1 ASN 63 HB3 0.02 0.03 -0.04 -0.04 2.79 2.76 2ft3A1 ASN 63 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 2ft3A1 ASN 63 HD22 0.02 0.08 0.10 -0.04 7.74 7.90 2ft3A1 ASN 64 H 0.04 0.24 0.07 -0.55 8.53 8.33 2ft3A1 ASN 64 HA 0.03 0.01 0.77 -0.75 4.76 4.81 2ft3A1 ASN 64 HB2 0.03 0.14 -0.02 -0.04 2.88 2.99 2ft3A1 ASN 64 HB3 0.02 -0.37 0.32 -0.04 2.79 2.72 2ft3A1 ASN 64 HD21 0.04 0.30 -0.14 -0.04 7.03 7.19 2ft3A1 ASN 64 HD22 0.04 0.19 -0.49 -0.04 7.74 7.44 2ft3A1 ASP 65 H 0.02 0.32 0.05 -0.55 8.40 8.24 2ft3A1 ASP 65 HA 0.02 0.24 0.87 -0.75 4.63 5.01 2ft3A1 ASP 65 HB2 0.01 -0.05 -0.36 -0.04 2.71 2.26 2ft3A1 ASP 65 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2ft3A1 ILE 66 H 0.02 0.01 -0.12 -0.55 8.25 7.61 2ft3A1 ILE 66 HA -0.00 0.31 0.51 -0.75 4.18 4.25 2ft3A1 ILE 66 HB 0.04 -0.02 0.05 -0.04 1.89 1.91 2ft3A1 ILE 66 HG12 0.01 -0.02 -0.26 -0.04 1.49 1.18 2ft3A1 ILE 66 HG13 0.03 -0.12 -0.02 -0.04 1.21 1.05 2ft3A1 ILE 66 HG23 0.01 -0.04 0.03 -0.04 0.93 0.88 2ft3A1 ILE 66 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 2ft3A1 SER 67 H -0.01 0.10 0.31 -0.55 8.46 8.31 2ft3A1 SER 67 HA -0.01 0.44 0.76 -0.75 4.49 4.92 2ft3A1 SER 67 HB2 -0.03 -0.09 -0.00 -0.04 3.95 3.79 2ft3A1 SER 67 HB3 -0.05 0.11 0.12 -0.04 3.93 4.07 2ft3A1 GLU 68 H -0.00 0.15 0.25 -0.55 8.60 8.45 2ft3A1 GLU 68 HA 0.01 0.10 0.62 -0.75 4.29 4.27 2ft3A1 GLU 68 HB2 0.00 0.03 0.18 -0.04 2.09 2.26 2ft3A1 GLU 68 HB3 -0.00 0.08 0.13 -0.04 1.99 2.16 2ft3A1 GLU 68 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2ft3A1 GLU 68 HG3 -0.02 -0.04 -0.12 -0.04 2.34 2.12 2ft3A1 LEU 69 H -0.00 0.51 0.39 -0.55 8.37 8.72 2ft3A1 LEU 69 HA -0.06 0.14 0.88 -0.75 4.35 4.54 2ft3A1 LEU 69 HB2 -0.08 -0.06 0.14 -0.04 1.64 1.60 2ft3A1 LEU 69 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 2ft3A1 LEU 69 HG 0.11 0.06 -0.08 -0.04 1.64 1.69 2ft3A1 LEU 69 HD13 0.16 0.05 -0.03 -0.04 0.93 1.07 2ft3A1 LEU 69 HD23 0.07 -0.05 -0.35 -0.04 0.89 0.52 2ft3A1 ARG 70 H -0.12 0.21 0.16 -0.55 8.46 8.16 2ft3A1 ARG 70 HA -0.02 0.15 0.81 -0.75 4.34 4.52 2ft3A1 ARG 70 HB2 -0.11 0.03 0.10 -0.04 1.90 1.87 2ft3A1 ARG 70 HB3 -0.08 -0.00 0.01 -0.04 1.80 1.68 2ft3A1 ARG 70 HG2 -0.02 0.02 -0.21 -0.04 1.67 1.41 2ft3A1 ARG 70 HG3 -0.06 0.05 -0.07 -0.04 1.67 1.54 2ft3A1 ARG 70 HD2 -0.03 0.04 -0.05 -0.04 3.22 3.14 2ft3A1 ARG 70 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.13 2ft3A1 LYS 71 H -0.47 0.14 0.12 -0.55 8.42 7.66 2ft3A1 LYS 71 HA -0.57 0.03 0.01 -0.75 4.32 3.03 2ft3A1 LYS 71 HB2 -1.28 -0.05 0.09 -0.04 1.87 0.59 2ft3A1 LYS 71 HB3 -0.33 -0.05 0.07 -0.04 1.79 1.43 2ft3A1 LYS 71 HG2 -0.18 0.11 -0.26 -0.04 1.46 1.09 2ft3A1 LYS 71 HG3 -0.26 -0.05 -0.02 -0.04 1.46 1.09 2ft3A1 LYS 71 HD2 -0.10 0.01 -0.05 -0.04 1.69 1.51 2ft3A1 LYS 71 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 2ft3A1 LYS 71 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 2ft3A1 LYS 71 HE3 -0.10 -0.05 0.01 -0.04 2.99 2.81 2ft3A1 ASP 72 H -0.16 -0.01 -0.35 -0.55 8.40 7.34 2ft3A1 ASP 72 HA -0.07 0.25 0.80 -0.75 4.63 4.85 2ft3A1 ASP 72 HB2 -0.09 -0.04 0.03 -0.04 2.71 2.58 2ft3A1 ASP 72 HB3 -0.06 0.06 0.16 -0.04 2.70 2.82 2ft3A1 ASP 73 H -0.15 0.81 -0.12 -0.55 8.40 8.39 2ft3A1 ASP 73 HA -0.22 0.06 0.43 -0.75 4.63 4.14 2ft3A1 ASP 73 HB2 -0.22 0.09 0.28 -0.04 2.71 2.82 2ft3A1 ASP 73 HB3 -0.68 0.09 0.02 -0.04 2.70 2.08 2ft3A1 PHE 74 H 0.01 0.21 -0.21 -0.55 8.34 7.79 2ft3A1 PHE 74 HA -0.00 0.28 0.82 -0.75 4.62 4.96 2ft3A1 PHE 74 HB2 0.00 0.15 0.01 -0.04 3.15 3.27 2ft3A1 PHE 74 HB3 0.03 -0.02 0.09 -0.04 3.06 3.12 2ft3A1 PHE 74 HD2 -0.03 0.10 -0.08 -0.04 7.28 7.23 2ft3A1 PHE 74 HE2 0.00 -0.04 -0.09 -0.04 7.38 7.21 2ft3A1 PHE 74 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.25 2ft3A1 LYS 75 H -0.00 0.33 -0.38 -0.55 8.42 7.81 2ft3A1 LYS 75 HA 0.03 -0.09 0.34 -0.75 4.32 3.85 2ft3A1 LYS 75 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.97 2ft3A1 LYS 75 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 2ft3A1 LYS 75 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 2ft3A1 LYS 75 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.43 2ft3A1 LYS 75 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2ft3A1 LYS 75 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2ft3A1 LYS 75 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2ft3A1 LYS 75 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2ft3A1 GLY 76 H 0.03 0.07 0.23 -0.55 8.43 8.21 2ft3A1 GLY 76 HA2 0.01 -0.05 0.42 -0.51 4.01 3.87 2ft3A1 GLY 76 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 2ft3A1 LEU 77 H 0.06 0.32 -0.07 -0.55 8.37 8.14 2ft3A1 LEU 77 HA 0.06 0.26 0.97 -0.75 4.35 4.88 2ft3A1 LEU 77 HB2 0.14 0.23 0.07 -0.04 1.64 2.04 2ft3A1 LEU 77 HB3 0.08 -0.13 0.23 -0.04 1.64 1.79 2ft3A1 LEU 77 HG 0.09 0.06 0.04 -0.04 1.64 1.79 2ft3A1 LEU 77 HD13 0.08 0.07 -0.21 -0.04 0.93 0.82 2ft3A1 LEU 77 HD23 0.20 -0.04 -0.07 -0.04 0.89 0.94 2ft3A1 GLN 78 H -0.01 0.07 -0.33 -0.55 8.47 7.65 2ft3A1 GLN 78 HA -0.02 0.07 0.41 -0.75 4.36 4.07 2ft3A1 GLN 78 HB2 -0.20 0.02 -0.05 -0.04 2.15 1.88 2ft3A1 GLN 78 HB3 -0.11 -0.04 0.12 -0.04 2.02 1.95 2ft3A1 GLN 78 HG2 -0.03 0.14 0.15 -0.04 2.40 2.62 2ft3A1 GLN 78 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 2ft3A1 GLN 78 HE21 -0.07 -0.03 0.00 -0.04 6.97 6.84 2ft3A1 GLN 78 HE22 -0.14 0.03 -0.02 -0.04 7.69 7.52 2ft3A1 HIS 79 H 0.06 0.18 -0.67 -0.55 8.41 7.44 2ft3A1 HIS 79 HA 0.02 0.18 1.04 -0.75 4.63 5.13 2ft3A1 HIS 79 HB2 0.02 0.14 -0.06 -0.04 3.26 3.32 2ft3A1 HIS 79 HB3 0.02 0.01 0.03 -0.04 3.20 3.22 2ft3A1 HIS 79 HD2 0.01 0.05 0.02 -0.04 6.97 7.00 2ft3A1 HIS 79 HE1 0.00 -0.06 -0.06 -0.04 7.75 7.59 2ft3A1 LEU 80 H 0.07 0.72 -0.00 -0.55 8.37 8.62 2ft3A1 LEU 80 HA 0.08 0.09 0.52 -0.75 4.35 4.29 2ft3A1 LEU 80 HB2 0.05 0.11 0.20 -0.04 1.64 1.96 2ft3A1 LEU 80 HB3 -0.01 -0.10 0.12 -0.04 1.64 1.62 2ft3A1 LEU 80 HG -0.05 -0.11 -0.28 -0.04 1.64 1.17 2ft3A1 LEU 80 HD13 0.05 0.04 -0.33 -0.04 0.93 0.65 2ft3A1 LEU 80 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2ft3A1 TYR 81 H 0.15 0.49 0.44 -0.55 8.29 8.82 2ft3A1 TYR 81 HA -0.03 0.18 0.70 -0.75 4.56 4.66 2ft3A1 TYR 81 HB2 -0.01 0.08 0.06 -0.04 3.06 3.15 2ft3A1 TYR 81 HB3 -0.02 0.03 0.22 -0.04 2.98 3.17 2ft3A1 TYR 81 HD2 -0.04 0.07 0.02 -0.04 7.15 7.16 2ft3A1 TYR 81 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2ft3A1 ALA 82 H -0.08 0.35 0.28 -0.55 8.40 8.40 2ft3A1 ALA 82 HA -0.51 0.22 1.19 -0.75 4.34 4.49 2ft3A1 ALA 82 HB3 -0.54 -0.02 0.05 -0.04 1.41 0.86 2ft3A1 LEU 83 H -0.28 0.75 0.29 -0.55 8.37 8.59 2ft3A1 LEU 83 HA -0.07 0.18 1.02 -0.75 4.35 4.72 2ft3A1 LEU 83 HB2 -0.14 0.04 -0.01 -0.04 1.64 1.49 2ft3A1 LEU 83 HB3 -0.20 0.03 0.17 -0.04 1.64 1.60 2ft3A1 LEU 83 HG -0.02 -0.10 -0.44 -0.04 1.64 1.05 2ft3A1 LEU 83 HD13 0.12 0.07 0.00 -0.04 0.93 1.07 2ft3A1 LEU 83 HD23 -0.22 -0.00 -0.09 -0.04 0.89 0.53 2ft3A1 VAL 84 H -0.02 0.56 0.29 -0.55 8.24 8.52 2ft3A1 VAL 84 HA 0.04 0.06 0.93 -0.75 4.13 4.40 2ft3A1 VAL 84 HB 0.05 -0.08 0.24 -0.04 2.12 2.28 2ft3A1 VAL 84 HG13 0.16 -0.03 -0.00 -0.04 0.97 1.06 2ft3A1 VAL 84 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 2ft3A1 LEU 85 H 0.09 0.76 0.36 -0.55 8.37 9.03 2ft3A1 LEU 85 HA 0.10 0.27 0.80 -0.75 4.35 4.76 2ft3A1 LEU 85 HB2 0.11 0.06 0.06 -0.04 1.64 1.83 2ft3A1 LEU 85 HB3 0.12 -0.06 0.11 -0.04 1.64 1.78 2ft3A1 LEU 85 HG 0.12 -0.05 -0.36 -0.04 1.64 1.31 2ft3A1 LEU 85 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.05 2ft3A1 LEU 85 HD23 0.20 0.03 -0.02 -0.04 0.89 1.06 2ft3A1 VAL 86 H 0.09 -0.07 -0.09 -0.55 8.24 7.62 2ft3A1 VAL 86 HA 0.07 0.26 0.17 -0.75 4.13 3.87 2ft3A1 VAL 86 HB 0.05 -0.01 -0.07 -0.04 2.12 2.04 2ft3A1 VAL 86 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2ft3A1 VAL 86 HG23 0.07 -0.10 -0.02 -0.04 0.95 0.86 2ft3A1 ASN 87 H 0.05 0.42 0.17 -0.55 8.53 8.62 2ft3A1 ASN 87 HA 0.04 0.22 0.50 -0.75 4.76 4.77 2ft3A1 ASN 87 HB2 0.03 -0.11 -0.18 -0.04 2.88 2.57 2ft3A1 ASN 87 HB3 0.03 -0.09 0.21 -0.04 2.79 2.90 2ft3A1 ASN 87 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2ft3A1 ASN 87 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.66 2ft3A1 ASN 88 H 0.07 0.19 0.04 -0.55 8.53 8.29 2ft3A1 ASN 88 HA 0.06 0.30 0.84 -0.75 4.76 5.20 2ft3A1 ASN 88 HB2 0.07 0.18 0.05 -0.04 2.88 3.14 2ft3A1 ASN 88 HB3 0.06 -0.08 0.17 -0.04 2.79 2.91 2ft3A1 ASN 88 HD21 0.05 -0.01 -0.04 -0.04 7.03 7.00 2ft3A1 ASN 88 HD22 0.07 0.34 -0.16 -0.04 7.74 7.94 2ft3A1 LYS 89 H 0.05 0.35 0.05 -0.55 8.42 8.31 2ft3A1 LYS 89 HA 0.28 0.12 0.90 -0.75 4.32 4.85 2ft3A1 LYS 89 HB2 -0.24 -0.02 0.18 -0.04 1.87 1.75 2ft3A1 LYS 89 HB3 0.07 0.05 -0.03 -0.04 1.79 1.84 2ft3A1 LYS 89 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.30 2ft3A1 LYS 89 HG3 -0.02 0.16 -0.17 -0.04 1.46 1.39 2ft3A1 LYS 89 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2ft3A1 LYS 89 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 2ft3A1 LYS 89 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.84 2ft3A1 LYS 89 HE3 -0.26 0.01 0.03 -0.04 2.99 2.74 2ft3A1 ILE 90 H 0.10 0.04 -0.10 -0.55 8.25 7.75 2ft3A1 ILE 90 HA 0.03 -0.02 0.16 -0.75 4.18 3.61 2ft3A1 ILE 90 HB 0.09 -0.03 -0.05 -0.04 1.89 1.86 2ft3A1 ILE 90 HG12 0.07 -0.06 -0.29 -0.04 1.49 1.16 2ft3A1 ILE 90 HG13 0.06 0.14 -0.22 -0.04 1.21 1.16 2ft3A1 ILE 90 HG23 0.08 -0.02 -0.35 -0.04 0.93 0.60 2ft3A1 ILE 90 HD13 0.11 0.02 -0.09 -0.04 0.88 0.88 2ft3A1 SER 91 H 0.03 -0.02 0.21 -0.55 8.46 8.13 2ft3A1 SER 91 HA 0.07 0.12 0.39 -0.75 4.49 4.32 2ft3A1 SER 91 HB2 0.02 -0.04 0.04 -0.04 3.95 3.94 2ft3A1 SER 91 HB3 0.02 0.11 -0.21 -0.04 3.93 3.81 2ft3A1 LYS 92 H 0.02 0.13 0.37 -0.55 8.42 8.39 2ft3A1 LYS 92 HA 0.01 0.23 0.88 -0.75 4.32 4.69 2ft3A1 LYS 92 HB2 -0.00 -0.01 0.20 -0.04 1.87 2.01 2ft3A1 LYS 92 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 2ft3A1 LYS 92 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2ft3A1 LYS 92 HG3 -0.00 0.07 -0.21 -0.04 1.46 1.27 2ft3A1 LYS 92 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2ft3A1 LYS 92 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2ft3A1 LYS 92 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2ft3A1 LYS 92 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2ft3A1 ILE 93 H 0.01 0.29 0.05 -0.55 8.25 8.04 2ft3A1 ILE 93 HA -0.01 0.03 1.09 -0.75 4.18 4.53 2ft3A1 ILE 93 HB 0.03 0.05 0.08 -0.04 1.89 2.01 2ft3A1 ILE 93 HG12 0.06 -0.00 -0.19 -0.04 1.49 1.31 2ft3A1 ILE 93 HG13 0.05 -0.16 -0.60 -0.04 1.21 0.46 2ft3A1 ILE 93 HG23 -0.19 0.03 -0.09 -0.04 0.93 0.64 2ft3A1 ILE 93 HD13 0.16 0.03 -0.10 -0.04 0.88 0.92 2ft3A1 HIS 94 H 0.06 0.56 0.18 -0.55 8.41 8.67 2ft3A1 HIS 94 HA -0.04 0.01 0.42 -0.75 4.63 4.27 2ft3A1 HIS 94 HB2 -0.05 0.10 0.26 -0.04 3.26 3.53 2ft3A1 HIS 94 HB3 -0.08 -0.00 -0.05 -0.04 3.20 3.03 2ft3A1 HIS 94 HD2 -0.03 0.05 0.09 -0.04 6.97 7.03 2ft3A1 HIS 94 HE1 -0.02 0.07 0.01 -0.04 7.75 7.77 2ft3A1 GLU 95 H -0.20 0.11 0.19 -0.55 8.60 8.15 2ft3A1 GLU 95 HA 0.03 0.16 0.36 -0.75 4.29 4.08 2ft3A1 GLU 95 HB2 0.04 -0.09 0.12 -0.04 2.09 2.12 2ft3A1 GLU 95 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 2ft3A1 GLU 95 HG2 -0.08 0.07 0.14 -0.04 2.34 2.43 2ft3A1 GLU 95 HG3 -0.19 -0.05 0.13 -0.04 2.34 2.19 2ft3A1 LYS 96 H 0.43 0.04 -0.18 -0.55 8.42 8.15 2ft3A1 LYS 96 HA 0.06 0.16 0.60 -0.75 4.32 4.38 2ft3A1 LYS 96 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 2ft3A1 LYS 96 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 2ft3A1 LYS 96 HG2 0.12 -0.09 -0.03 -0.04 1.46 1.41 2ft3A1 LYS 96 HG3 0.07 0.02 0.01 -0.04 1.46 1.51 2ft3A1 LYS 96 HD2 0.05 0.08 -0.07 -0.04 1.69 1.71 2ft3A1 LYS 96 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 2ft3A1 LYS 96 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ft3A1 LYS 96 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2ft3A1 ALA 97 H -0.01 0.49 -0.73 -0.55 8.40 7.61 2ft3A1 ALA 97 HA -0.11 0.14 0.32 -0.75 4.34 3.93 2ft3A1 ALA 97 HB3 -0.34 -0.02 -0.11 -0.04 1.41 0.90 2ft3A1 PHE 98 H -0.09 0.21 -0.03 -0.55 8.34 7.88 2ft3A1 PHE 98 HA -0.03 0.13 0.55 -0.75 4.62 4.51 2ft3A1 PHE 98 HB2 -0.02 0.19 -0.02 -0.04 3.15 3.27 2ft3A1 PHE 98 HB3 -0.06 -0.01 0.07 -0.04 3.06 3.02 2ft3A1 PHE 98 HD2 -0.13 0.12 -0.09 -0.04 7.28 7.14 2ft3A1 PHE 98 HE2 -0.10 -0.00 -0.09 -0.04 7.38 7.14 2ft3A1 PHE 98 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 2ft3A1 SER 99 H 0.07 0.03 -0.38 -0.55 8.46 7.63 2ft3A1 SER 99 HA 0.06 0.08 0.23 -0.75 4.49 4.11 2ft3A1 SER 99 HB2 0.03 0.07 -0.01 -0.04 3.95 4.00 2ft3A1 SER 99 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 2ft3A1 PRO 100 HA 0.02 0.10 0.72 -0.51 4.44 4.77 2ft3A1 PRO 100 HB2 0.05 -0.12 0.06 -0.04 2.28 2.23 2ft3A1 PRO 100 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 2ft3A1 PRO 100 HG2 0.12 0.12 -0.27 -0.04 2.03 1.96 2ft3A1 PRO 100 HG3 0.08 -0.01 -0.23 -0.04 2.03 1.83 2ft3A1 PRO 100 HD2 0.08 0.01 -0.90 -0.04 3.68 2.83 2ft3A1 PRO 100 HD3 0.04 0.17 -0.17 -0.04 3.65 3.64 2ft3A1 LEU 101 H 0.05 0.53 -0.33 -0.55 8.37 8.07 2ft3A1 LEU 101 HA 0.01 0.17 0.49 -0.75 4.35 4.26 2ft3A1 LEU 101 HB2 0.03 0.38 0.21 -0.04 1.64 2.21 2ft3A1 LEU 101 HB3 -0.05 -0.08 0.23 -0.04 1.64 1.71 2ft3A1 LEU 101 HG 0.03 -0.06 -0.17 -0.04 1.64 1.39 2ft3A1 LEU 101 HD13 -0.16 -0.04 0.01 -0.04 0.93 0.71 2ft3A1 LEU 101 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.80 2ft3A1 ARG 102 H 0.00 0.18 -0.44 -0.55 8.46 7.65 2ft3A1 ARG 102 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 2ft3A1 ARG 102 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 2ft3A1 ARG 102 HB3 -0.03 0.09 0.05 -0.04 1.80 1.88 2ft3A1 ARG 102 HG2 -0.00 0.01 0.06 -0.04 1.67 1.69 2ft3A1 ARG 102 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2ft3A1 ARG 102 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2ft3A1 ARG 102 HD3 -0.02 0.06 -0.05 -0.04 3.22 3.17 2ft3A1 LYS 103 H 0.01 0.17 -0.15 -0.55 8.42 7.89 2ft3A1 LYS 103 HA 0.03 0.19 1.14 -0.75 4.32 4.93 2ft3A1 LYS 103 HB2 0.09 0.19 -0.00 -0.04 1.87 2.10 2ft3A1 LYS 103 HB3 0.10 -0.07 0.01 -0.04 1.79 1.80 2ft3A1 LYS 103 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 2ft3A1 LYS 103 HG3 0.03 -0.06 -0.21 -0.04 1.46 1.17 2ft3A1 LYS 103 HD2 0.19 0.07 -0.00 -0.04 1.69 1.91 2ft3A1 LYS 103 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.72 2ft3A1 LYS 103 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 2ft3A1 LYS 103 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 2ft3A1 LEU 104 H -0.01 0.45 0.19 -0.55 8.37 8.45 2ft3A1 LEU 104 HA -0.05 0.04 0.70 -0.75 4.35 4.28 2ft3A1 LEU 104 HB2 -0.08 0.07 0.20 -0.04 1.64 1.79 2ft3A1 LEU 104 HB3 -0.09 -0.08 0.15 -0.04 1.64 1.57 2ft3A1 LEU 104 HG -0.21 -0.08 -0.02 -0.04 1.64 1.29 2ft3A1 LEU 104 HD13 -0.23 -0.04 -0.33 -0.04 0.93 0.29 2ft3A1 LEU 104 HD23 -0.22 0.06 -0.07 -0.04 0.89 0.63 2ft3A1 GLN 105 H -0.19 0.53 0.48 -0.55 8.47 8.74 2ft3A1 GLN 105 HA -0.06 0.20 0.87 -0.75 4.36 4.61 2ft3A1 GLN 105 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 2ft3A1 GLN 105 HB3 0.02 -0.15 0.05 -0.04 2.02 1.91 2ft3A1 GLN 105 HG2 0.06 0.23 -0.08 -0.04 2.40 2.56 2ft3A1 GLN 105 HG3 0.14 0.26 -0.08 -0.04 2.39 2.68 2ft3A1 GLN 105 HE21 0.07 -0.08 0.01 -0.04 6.97 6.92 2ft3A1 GLN 105 HE22 0.06 0.14 0.02 -0.04 7.69 7.87 2ft3A1 LYS 106 H -0.47 0.56 0.41 -0.55 8.42 8.37 2ft3A1 LYS 106 HA -0.26 0.24 1.13 -0.75 4.32 4.68 2ft3A1 LYS 106 HB2 -0.68 -0.03 0.16 -0.04 1.87 1.28 2ft3A1 LYS 106 HB3 -0.73 -0.06 -0.03 -0.04 1.79 0.93 2ft3A1 LYS 106 HG2 -0.20 -0.01 0.07 -0.04 1.46 1.28 2ft3A1 LYS 106 HG3 -0.28 0.05 -0.21 -0.04 1.46 0.98 2ft3A1 LYS 106 HD2 -0.36 -0.02 -0.05 -0.04 1.69 1.22 2ft3A1 LYS 106 HD3 -0.24 -0.05 -0.05 -0.04 1.68 1.29 2ft3A1 LYS 106 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2ft3A1 LYS 106 HE3 0.04 0.06 -0.07 -0.04 2.99 2.97 2ft3A1 LEU 107 H -0.17 0.43 0.10 -0.55 8.37 8.18 2ft3A1 LEU 107 HA -0.21 0.28 0.87 -0.75 4.35 4.53 2ft3A1 LEU 107 HB2 -0.31 0.06 -0.03 -0.04 1.64 1.33 2ft3A1 LEU 107 HB3 -0.17 0.02 0.16 -0.04 1.64 1.60 2ft3A1 LEU 107 HG -0.09 -0.08 -0.27 -0.04 1.64 1.16 2ft3A1 LEU 107 HD13 -0.18 0.03 -0.07 -0.04 0.93 0.68 2ft3A1 LEU 107 HD23 -0.46 0.01 -0.06 -0.04 0.89 0.33 2ft3A1 TYR 108 H -0.09 0.59 0.18 -0.55 8.29 8.43 2ft3A1 TYR 108 HA -0.03 0.06 0.94 -0.75 4.56 4.77 2ft3A1 TYR 108 HB2 -0.03 -0.06 0.28 -0.04 3.06 3.22 2ft3A1 TYR 108 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.98 2ft3A1 TYR 108 HD2 -0.04 -0.03 -0.12 -0.04 7.15 6.92 2ft3A1 TYR 108 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.67 2ft3A1 ILE 109 H 0.09 0.90 0.10 -0.55 8.25 8.80 2ft3A1 ILE 109 HA 0.09 0.12 0.67 -0.75 4.18 4.30 2ft3A1 ILE 109 HB 0.09 -0.02 0.10 -0.04 1.89 2.02 2ft3A1 ILE 109 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.36 2ft3A1 ILE 109 HG13 0.06 0.03 0.05 -0.04 1.21 1.31 2ft3A1 ILE 109 HG23 0.11 -0.00 -0.15 -0.04 0.93 0.85 2ft3A1 ILE 109 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.82 2ft3A1 SER 110 H 0.07 -0.02 -0.28 -0.55 8.46 7.68 2ft3A1 SER 110 HA 0.07 0.21 0.43 -0.75 4.49 4.45 2ft3A1 SER 110 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.84 2ft3A1 SER 110 HB3 0.04 0.09 -0.05 -0.04 3.93 3.97 2ft3A1 LYS 111 H 0.07 0.78 0.15 -0.55 8.42 8.87 2ft3A1 LYS 111 HA 0.03 0.27 0.46 -0.75 4.32 4.32 2ft3A1 LYS 111 HB2 0.03 -0.21 -0.31 -0.04 1.87 1.35 2ft3A1 LYS 111 HB3 0.03 0.05 0.32 -0.04 1.79 2.16 2ft3A1 LYS 111 HG2 0.03 0.12 0.08 -0.04 1.46 1.66 2ft3A1 LYS 111 HG3 0.04 -0.10 -0.06 -0.04 1.46 1.29 2ft3A1 LYS 111 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.57 2ft3A1 LYS 111 HD3 0.02 0.01 0.07 -0.04 1.68 1.74 2ft3A1 LYS 111 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2ft3A1 LYS 111 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2ft3A1 ASN 112 H 0.02 0.22 -0.02 -0.55 8.53 8.21 2ft3A1 ASN 112 HA 0.12 0.41 0.81 -0.75 4.76 5.34 2ft3A1 ASN 112 HB2 0.07 0.05 -0.18 -0.04 2.88 2.78 2ft3A1 ASN 112 HB3 0.11 -0.07 0.04 -0.04 2.79 2.83 2ft3A1 ASN 112 HD21 0.08 -0.05 -0.16 -0.04 7.03 6.85 2ft3A1 ASN 112 HD22 0.07 -0.06 -1.34 -0.04 7.74 6.37 2ft3A1 HIS 113 H 0.25 0.25 0.04 -0.55 8.41 8.41 2ft3A1 HIS 113 HA 0.01 0.20 0.85 -0.75 4.63 4.94 2ft3A1 HIS 113 HB2 0.02 0.24 -0.07 -0.04 3.26 3.41 2ft3A1 HIS 113 HB3 0.01 -0.07 0.18 -0.04 3.20 3.28 2ft3A1 HIS 113 HD2 0.02 -0.08 0.01 -0.04 6.97 6.87 2ft3A1 HIS 113 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 2ft3A1 LEU 114 H 0.07 -0.02 -0.45 -0.55 8.37 7.43 2ft3A1 LEU 114 HA 0.06 0.03 0.30 -0.75 4.35 3.99 2ft3A1 LEU 114 HB2 0.04 -0.00 -0.03 -0.04 1.64 1.60 2ft3A1 LEU 114 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.52 2ft3A1 LEU 114 HG 0.08 -0.06 -0.16 -0.04 1.64 1.46 2ft3A1 LEU 114 HD13 0.07 0.03 -0.05 -0.04 0.93 0.94 2ft3A1 LEU 114 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 2ft3A1 VAL 115 H 0.03 0.10 0.14 -0.55 8.24 7.95 2ft3A1 VAL 115 HA 0.00 0.32 0.66 -0.75 4.13 4.37 2ft3A1 VAL 115 HB 0.00 -0.06 0.23 -0.04 2.12 2.26 2ft3A1 VAL 115 HG13 0.03 0.08 -0.04 -0.04 0.97 1.00 2ft3A1 VAL 115 HG23 0.02 -0.00 0.06 -0.04 0.95 0.98 2ft3A1 GLU 116 H 0.01 0.14 -0.04 -0.55 8.60 8.17 2ft3A1 GLU 116 HA -0.02 0.07 0.47 -0.75 4.29 4.06 2ft3A1 GLU 116 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 2ft3A1 GLU 116 HB3 -0.00 -0.12 -0.16 -0.04 1.99 1.66 2ft3A1 GLU 116 HG2 -0.02 -0.09 -0.04 -0.04 2.34 2.15 2ft3A1 GLU 116 HG3 -0.02 0.12 -0.37 -0.04 2.34 2.03 2ft3A1 ILE 117 H -0.03 0.13 0.05 -0.55 8.25 7.85 2ft3A1 ILE 117 HA -0.02 0.06 0.50 -0.75 4.18 3.97 2ft3A1 ILE 117 HB -0.15 -0.05 0.04 -0.04 1.89 1.69 2ft3A1 ILE 117 HG12 -0.00 -0.08 0.04 -0.04 1.49 1.40 2ft3A1 ILE 117 HG13 0.04 0.01 -0.02 -0.04 1.21 1.19 2ft3A1 ILE 117 HG23 -0.33 0.06 -0.12 -0.04 0.93 0.50 2ft3A1 ILE 117 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 2ft3A1 PRO 118 HA 0.04 0.06 0.43 -0.51 4.44 4.46 2ft3A1 PRO 118 HB2 0.13 -0.00 -0.01 -0.04 2.28 2.35 2ft3A1 PRO 118 HB3 0.26 0.00 0.04 -0.04 2.02 2.29 2ft3A1 PRO 118 HG2 0.13 -0.01 0.02 -0.04 2.03 2.13 2ft3A1 PRO 118 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 2ft3A1 PRO 118 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 2ft3A1 PRO 118 HD3 0.02 0.09 0.25 -0.04 3.65 3.97 2ft3A1 PRO 119 HA -0.06 0.20 0.71 -0.51 4.44 4.78 2ft3A1 PRO 119 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 2ft3A1 PRO 119 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2ft3A1 PRO 119 HG2 0.01 -0.01 0.05 -0.04 2.03 2.05 2ft3A1 PRO 119 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2ft3A1 PRO 119 HD2 0.06 0.08 0.18 -0.04 3.68 3.95 2ft3A1 PRO 119 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2ft3A1 ASN 120 H -0.01 0.20 0.17 -0.55 8.53 8.34 2ft3A1 ASN 120 HA 0.02 0.02 0.34 -0.75 4.76 4.39 2ft3A1 ASN 120 HB2 0.11 0.23 -0.13 -0.04 2.88 3.05 2ft3A1 ASN 120 HB3 0.06 -0.07 0.11 -0.04 2.79 2.86 2ft3A1 ASN 120 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.96 2ft3A1 ASN 120 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2ft3A1 LEU 121 H -0.02 0.00 -0.42 -0.55 8.37 7.39 2ft3A1 LEU 121 HA -0.07 0.05 0.31 -0.75 4.35 3.89 2ft3A1 LEU 121 HB2 -0.09 -0.02 -0.24 -0.04 1.64 1.24 2ft3A1 LEU 121 HB3 -0.24 0.01 -0.02 -0.04 1.64 1.34 2ft3A1 LEU 121 HG -0.09 0.06 -0.25 -0.04 1.64 1.32 2ft3A1 LEU 121 HD13 -0.11 0.10 -0.07 -0.04 0.93 0.81 2ft3A1 LEU 121 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.62 2ft3A1 PRO 122 HA -0.01 0.06 0.35 -0.51 4.44 4.33 2ft3A1 PRO 122 HB2 -0.06 0.08 0.08 -0.04 2.28 2.34 2ft3A1 PRO 122 HB3 -0.02 0.07 -0.12 -0.04 2.02 1.90 2ft3A1 PRO 122 HG2 -0.16 0.04 0.04 -0.04 2.03 1.91 2ft3A1 PRO 122 HG3 -0.04 0.11 0.04 -0.04 2.03 2.10 2ft3A1 PRO 122 HD2 -0.24 0.08 0.08 -0.04 3.68 3.56 2ft3A1 PRO 122 HD3 -0.24 0.09 0.17 -0.04 3.65 3.64 2ft3A1 SER 123 H 0.00 0.17 0.10 -0.55 8.46 8.18 2ft3A1 SER 123 HA 0.01 -0.03 0.10 -0.75 4.49 3.82 2ft3A1 SER 123 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 2ft3A1 SER 123 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 2ft3A1 SER 124 H -0.01 -0.09 -0.90 -0.55 8.46 6.92 2ft3A1 SER 124 HA 0.01 -0.04 0.46 -0.75 4.49 4.17 2ft3A1 SER 124 HB2 0.01 0.09 -0.33 -0.04 3.95 3.68 2ft3A1 SER 124 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2ft3A1 LEU 125 H -0.04 0.43 0.05 -0.55 8.37 8.27 2ft3A1 LEU 125 HA -0.06 -0.11 0.55 -0.75 4.35 3.98 2ft3A1 LEU 125 HB2 -0.08 0.11 0.02 -0.04 1.64 1.65 2ft3A1 LEU 125 HB3 -0.03 -0.11 -0.16 -0.04 1.64 1.30 2ft3A1 LEU 125 HG -0.05 -0.01 -0.23 -0.04 1.64 1.31 2ft3A1 LEU 125 HD13 -0.17 -0.05 -0.30 -0.04 0.93 0.37 2ft3A1 LEU 125 HD23 -0.09 -0.04 -0.14 -0.04 0.89 0.58 2ft3A1 VAL 126 H -0.04 0.36 0.41 -0.55 8.24 8.43 2ft3A1 VAL 126 HA 0.02 0.29 0.75 -0.75 4.13 4.44 2ft3A1 VAL 126 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 2ft3A1 VAL 126 HG13 0.02 0.04 0.00 -0.04 0.97 1.00 2ft3A1 VAL 126 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2ft3A1 GLU 127 H -0.04 0.48 0.39 -0.55 8.60 8.88 2ft3A1 GLU 127 HA 0.03 0.14 1.00 -0.75 4.29 4.71 2ft3A1 GLU 127 HB2 0.02 0.06 -0.04 -0.04 2.09 2.09 2ft3A1 GLU 127 HB3 0.01 -0.02 0.15 -0.04 1.99 2.08 2ft3A1 GLU 127 HG2 0.29 -0.08 -0.18 -0.04 2.34 2.32 2ft3A1 GLU 127 HG3 0.05 -0.09 -0.02 -0.04 2.34 2.24 2ft3A1 LEU 128 H 0.08 0.20 -0.10 -0.55 8.37 8.01 2ft3A1 LEU 128 HA 0.06 0.25 0.83 -0.75 4.35 4.73 2ft3A1 LEU 128 HB2 0.02 0.07 -0.01 -0.04 1.64 1.68 2ft3A1 LEU 128 HB3 0.11 0.03 0.05 -0.04 1.64 1.79 2ft3A1 LEU 128 HG 0.13 -0.09 -0.06 -0.04 1.64 1.59 2ft3A1 LEU 128 HD13 0.02 0.02 -0.21 -0.04 0.93 0.71 2ft3A1 LEU 128 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 2ft3A1 ARG 129 H 0.20 0.44 0.23 -0.55 8.46 8.77 2ft3A1 ARG 129 HA 0.05 0.01 0.87 -0.75 4.34 4.52 2ft3A1 ARG 129 HB2 0.05 -0.06 0.25 -0.04 1.90 2.11 2ft3A1 ARG 129 HB3 -0.08 -0.05 0.04 -0.04 1.80 1.67 2ft3A1 ARG 129 HG2 -0.08 -0.03 -0.04 -0.04 1.67 1.47 2ft3A1 ARG 129 HG3 -0.11 0.02 -0.08 -0.04 1.67 1.47 2ft3A1 ARG 129 HD2 -1.10 0.03 -0.03 -0.04 3.22 2.09 2ft3A1 ARG 129 HD3 -0.36 -0.02 -0.00 -0.04 3.22 2.79 2ft3A1 ILE 130 H 0.09 0.27 0.10 -0.55 8.25 8.17 2ft3A1 ILE 130 HA 0.07 0.16 0.32 -0.75 4.18 3.98 2ft3A1 ILE 130 HB 0.07 0.04 -0.44 -0.04 1.89 1.52 2ft3A1 ILE 130 HG12 0.05 -0.03 0.05 -0.04 1.49 1.51 2ft3A1 ILE 130 HG13 0.06 0.09 0.04 -0.04 1.21 1.36 2ft3A1 ILE 130 HG23 0.10 0.04 0.00 -0.04 0.93 1.03 2ft3A1 ILE 130 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.83 2ft3A1 HIS 131 H 0.14 -0.07 -0.06 -0.55 8.41 7.88 2ft3A1 HIS 131 HA 0.01 0.55 0.38 -0.75 4.63 4.82 2ft3A1 HIS 131 HB2 -0.02 -0.13 0.02 -0.04 3.26 3.10 2ft3A1 HIS 131 HB3 -0.02 -0.07 -0.05 -0.04 3.20 3.02 2ft3A1 HIS 131 HD2 -0.03 0.06 -0.15 -0.04 6.97 6.80 2ft3A1 HIS 131 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.55 2ft3A1 ASP 132 H -0.49 0.24 0.21 -0.55 8.40 7.81 2ft3A1 ASP 132 HA -0.08 0.24 0.51 -0.75 4.63 4.55 2ft3A1 ASP 132 HB2 0.12 -0.17 -0.24 -0.04 2.71 2.39 2ft3A1 ASP 132 HB3 0.02 0.04 0.42 -0.04 2.70 3.15 2ft3A1 ASN 133 H -0.06 0.08 -0.35 -0.55 8.53 7.65 2ft3A1 ASN 133 HA -0.04 0.45 0.96 -0.75 4.76 5.38 2ft3A1 ASN 133 HB2 -0.00 0.12 -0.09 -0.04 2.88 2.87 2ft3A1 ASN 133 HB3 -0.00 -0.19 0.08 -0.04 2.79 2.63 2ft3A1 ASN 133 HD21 0.05 0.29 -0.07 -0.04 7.03 7.26 2ft3A1 ASN 133 HD22 0.04 0.07 -0.53 -0.04 7.74 7.28 2ft3A1 ARG 134 H -0.01 0.32 0.03 -0.55 8.46 8.25 2ft3A1 ARG 134 HA -0.04 0.16 0.79 -0.75 4.34 4.51 2ft3A1 ARG 134 HB2 -0.00 0.38 0.04 -0.04 1.90 2.28 2ft3A1 ARG 134 HB3 -0.01 -0.11 0.22 -0.04 1.80 1.86 2ft3A1 ARG 134 HG2 -0.04 -0.06 -0.00 -0.04 1.67 1.53 2ft3A1 ARG 134 HG3 -0.09 0.06 -0.26 -0.04 1.67 1.33 2ft3A1 ARG 134 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2ft3A1 ARG 134 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2ft3A1 ILE 135 H -0.02 0.07 -0.18 -0.55 8.25 7.57 2ft3A1 ILE 135 HA -0.02 0.05 0.35 -0.75 4.18 3.80 2ft3A1 ILE 135 HB -0.02 0.03 -0.06 -0.04 1.89 1.81 2ft3A1 ILE 135 HG12 -0.00 -0.12 -0.46 -0.04 1.49 0.87 2ft3A1 ILE 135 HG13 -0.00 -0.02 -0.42 -0.04 1.21 0.73 2ft3A1 ILE 135 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.53 2ft3A1 ILE 135 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 2ft3A1 ARG 136 H -0.03 0.15 0.18 -0.55 8.46 8.20 2ft3A1 ARG 136 HA -0.06 0.51 1.10 -0.75 4.34 5.14 2ft3A1 ARG 136 HB2 -0.03 -0.01 0.18 -0.04 1.90 2.00 2ft3A1 ARG 136 HB3 -0.04 -0.08 0.09 -0.04 1.80 1.72 2ft3A1 ARG 136 HG2 -0.03 0.06 0.07 -0.04 1.67 1.72 2ft3A1 ARG 136 HG3 -0.03 0.07 -0.25 -0.04 1.67 1.42 2ft3A1 ARG 136 HD2 -0.01 0.05 0.04 -0.04 3.22 3.25 2ft3A1 ARG 136 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.13 2ft3A1 LYS 137 H -0.06 0.13 0.10 -0.55 8.42 8.05 2ft3A1 LYS 137 HA -0.15 0.10 0.69 -0.75 4.32 4.20 2ft3A1 LYS 137 HB2 -0.05 0.16 0.02 -0.04 1.87 1.96 2ft3A1 LYS 137 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 2ft3A1 LYS 137 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 2ft3A1 LYS 137 HG3 -0.04 -0.02 0.17 -0.04 1.46 1.53 2ft3A1 LYS 137 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 2ft3A1 LYS 137 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2ft3A1 LYS 137 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 2ft3A1 LYS 137 HE3 -0.02 -0.00 0.06 -0.04 2.99 2.98 2ft3A1 VAL 138 H -0.17 0.19 -0.09 -0.55 8.24 7.62 2ft3A1 VAL 138 HA -0.03 0.14 0.97 -0.75 4.13 4.46 2ft3A1 VAL 138 HB 0.02 -0.05 -0.03 -0.04 2.12 2.03 2ft3A1 VAL 138 HG13 -0.02 -0.03 0.04 -0.04 0.97 0.93 2ft3A1 VAL 138 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 2ft3A1 PRO 139 HA 0.00 0.12 0.17 -0.51 4.44 4.22 2ft3A1 PRO 139 HB2 -0.02 -0.08 0.01 -0.04 2.28 2.15 2ft3A1 PRO 139 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2ft3A1 PRO 139 HG2 -0.03 0.03 0.05 -0.04 2.03 2.05 2ft3A1 PRO 139 HG3 -0.02 0.11 0.04 -0.04 2.03 2.11 2ft3A1 PRO 139 HD2 -0.04 0.07 0.05 -0.04 3.68 3.71 2ft3A1 PRO 139 HD3 -0.03 0.19 0.35 -0.04 3.65 4.12 2ft3A1 LYS 140 H 0.00 0.04 0.10 -0.55 8.42 8.01 2ft3A1 LYS 140 HA 0.02 0.27 0.37 -0.75 4.32 4.22 2ft3A1 LYS 140 HB2 0.02 0.11 0.06 -0.04 1.87 2.02 2ft3A1 LYS 140 HB3 0.02 0.09 -0.01 -0.04 1.79 1.84 2ft3A1 LYS 140 HG2 0.01 -0.04 0.17 -0.04 1.46 1.55 2ft3A1 LYS 140 HG3 0.01 -0.32 0.21 -0.04 1.46 1.31 2ft3A1 LYS 140 HD2 0.01 0.06 0.05 -0.04 1.69 1.76 2ft3A1 LYS 140 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2ft3A1 LYS 140 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 2ft3A1 LYS 140 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 2ft3A1 GLY 141 H 0.01 0.08 0.13 -0.55 8.43 8.10 2ft3A1 GLY 141 HA2 0.04 0.19 0.37 -0.51 4.01 4.11 2ft3A1 GLY 141 HA3 0.02 0.01 0.39 -0.51 4.01 3.92 2ft3A1 VAL 142 H 0.02 0.38 -1.11 -0.55 8.24 6.97 2ft3A1 VAL 142 HA -0.11 -0.01 0.24 -0.75 4.13 3.51 2ft3A1 VAL 142 HB -0.34 0.07 -0.06 -0.04 2.12 1.75 2ft3A1 VAL 142 HG13 -0.23 -0.02 -0.09 -0.04 0.97 0.60 2ft3A1 VAL 142 HG23 -0.02 0.05 -0.35 -0.04 0.95 0.59 2ft3A1 PHE 143 H 0.25 0.38 -0.06 -0.55 8.34 8.36 2ft3A1 PHE 143 HA 0.01 0.09 0.72 -0.75 4.62 4.68 2ft3A1 PHE 143 HB2 0.02 0.17 -0.03 -0.04 3.15 3.27 2ft3A1 PHE 143 HB3 0.05 -0.03 0.09 -0.04 3.06 3.13 2ft3A1 PHE 143 HD2 -0.05 0.14 -0.01 -0.04 7.28 7.33 2ft3A1 PHE 143 HE2 -0.07 -0.02 -0.10 -0.04 7.38 7.15 2ft3A1 PHE 143 HZ 0.09 -0.04 -0.10 -0.04 7.32 7.23 2ft3A1 SER 144 H 0.07 0.18 -0.66 -0.55 8.46 7.51 2ft3A1 SER 144 HA 0.08 0.28 0.33 -0.75 4.49 4.42 2ft3A1 SER 144 HB2 0.04 -0.16 0.15 -0.04 3.95 3.94 2ft3A1 SER 144 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 2ft3A1 GLY 145 H 0.03 0.03 -0.32 -0.55 8.43 7.63 2ft3A1 GLY 145 HA2 0.03 0.04 0.46 -0.51 4.01 4.03 2ft3A1 GLY 145 HA3 0.02 -0.08 0.24 -0.51 4.01 3.69 2ft3A1 LEU 146 H 0.06 0.04 -0.11 -0.55 8.37 7.82 2ft3A1 LEU 146 HA 0.04 0.01 0.31 -0.75 4.35 3.95 2ft3A1 LEU 146 HB2 0.13 0.05 -0.00 -0.04 1.64 1.77 2ft3A1 LEU 146 HB3 0.07 -0.01 0.02 -0.04 1.64 1.67 2ft3A1 LEU 146 HG 0.07 -0.02 0.06 -0.04 1.64 1.71 2ft3A1 LEU 146 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.94 2ft3A1 LEU 146 HD23 0.00 -0.01 -0.27 -0.04 0.89 0.57 2ft3A1 ARG 147 H 0.03 0.18 0.23 -0.55 8.46 8.35 2ft3A1 ARG 147 HA 0.04 0.09 0.66 -0.75 4.34 4.38 2ft3A1 ARG 147 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 2ft3A1 ARG 147 HB3 0.02 -0.06 0.23 -0.04 1.80 1.95 2ft3A1 ARG 147 HG2 0.03 -0.06 0.08 -0.04 1.67 1.68 2ft3A1 ARG 147 HG3 0.03 0.28 -0.27 -0.04 1.67 1.67 2ft3A1 ARG 147 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2ft3A1 ARG 147 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2ft3A1 ASN 148 H 0.03 -0.05 0.21 -0.55 8.53 8.18 2ft3A1 ASN 148 HA 0.02 0.14 0.73 -0.75 4.76 4.89 2ft3A1 ASN 148 HB2 0.02 0.34 -0.01 -0.04 2.88 3.19 2ft3A1 ASN 148 HB3 0.02 -0.09 0.18 -0.04 2.79 2.85 2ft3A1 ASN 148 HD21 0.01 -0.09 0.01 -0.04 7.03 6.92 2ft3A1 ASN 148 HD22 0.02 -0.07 0.09 -0.04 7.74 7.74 2ft3A1 MET 149 H 0.04 -0.14 0.04 -0.55 8.47 7.86 2ft3A1 MET 149 HA 0.04 0.08 0.32 -0.75 4.52 4.21 2ft3A1 MET 149 HB2 0.07 0.01 -0.12 -0.04 2.15 2.07 2ft3A1 MET 149 HB3 0.07 -0.06 -0.06 -0.04 2.03 1.94 2ft3A1 MET 149 HG2 0.09 -0.03 -0.06 -0.04 2.63 2.59 2ft3A1 MET 149 HG3 0.19 0.00 -0.09 -0.04 2.56 2.62 2ft3A1 MET 149 HE3 0.15 -0.03 -0.07 -0.04 2.10 2.10 2ft3A1 ASN 150 H 0.05 -0.11 0.30 -0.55 8.53 8.22 2ft3A1 ASN 150 HA 0.02 -0.21 0.34 -0.75 4.76 4.15 2ft3A1 ASN 150 HB2 0.01 -0.24 0.29 -0.04 2.88 2.90 2ft3A1 ASN 150 HB3 0.01 0.46 0.47 -0.04 2.79 3.69 2ft3A1 ASN 150 HD21 0.01 -0.10 0.01 -0.04 7.03 6.91 2ft3A1 ASN 150 HD22 0.01 0.33 -0.02 -0.04 7.74 8.03 2ft3A1 CYS 151 H 0.05 0.25 0.39 -0.55 8.50 8.65 2ft3A1 CYS 151 HA 0.17 0.12 0.92 -0.75 4.58 5.03 2ft3A1 CYS 151 HB2 -0.04 0.08 -0.03 -0.04 2.97 2.94 2ft3A1 CYS 151 HB3 0.01 -0.03 0.24 -0.04 2.97 3.15 2ft3A1 ILE 152 H 0.28 0.13 -0.05 -0.55 8.25 8.05 2ft3A1 ILE 152 HA 0.13 0.21 0.64 -0.75 4.18 4.40 2ft3A1 ILE 152 HB 0.07 0.02 -0.02 -0.04 1.89 1.92 2ft3A1 ILE 152 HG12 0.18 0.04 0.19 -0.04 1.49 1.86 2ft3A1 ILE 152 HG13 0.11 -0.01 -0.34 -0.04 1.21 0.93 2ft3A1 ILE 152 HG23 0.18 0.01 -0.21 -0.04 0.93 0.86 2ft3A1 ILE 152 HD13 0.23 0.01 -0.09 -0.04 0.88 0.98 2ft3A1 GLU 153 H 0.10 0.37 0.17 -0.55 8.60 8.70 2ft3A1 GLU 153 HA 0.14 0.16 1.09 -0.75 4.29 4.93 2ft3A1 GLU 153 HB2 0.04 0.00 0.20 -0.04 2.09 2.29 2ft3A1 GLU 153 HB3 0.10 -0.12 0.12 -0.04 1.99 2.06 2ft3A1 GLU 153 HG2 0.11 0.01 -0.01 -0.04 2.34 2.41 2ft3A1 GLU 153 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2ft3A1 MET 154 H 0.11 0.52 0.34 -0.55 8.47 8.89 2ft3A1 MET 154 HA 0.09 0.23 0.57 -0.75 4.52 4.65 2ft3A1 MET 154 HB2 0.15 0.01 -0.02 -0.04 2.15 2.25 2ft3A1 MET 154 HB3 0.12 -0.01 0.13 -0.04 2.03 2.23 2ft3A1 MET 154 HG2 0.20 0.02 -0.04 -0.04 2.63 2.76 2ft3A1 MET 154 HG3 0.20 0.02 -0.40 -0.04 2.56 2.34 2ft3A1 MET 154 HE3 0.37 -0.01 -0.09 -0.04 2.10 2.33 2ft3A1 GLY 155 H 0.09 -0.08 0.12 -0.55 8.43 8.01 2ft3A1 GLY 155 HA2 -0.06 0.36 0.52 -0.51 4.01 4.31 2ft3A1 GLY 155 HA3 -0.09 -0.08 0.30 -0.51 4.01 3.63 2ft3A1 GLY 156 H -0.24 0.45 0.14 -0.55 8.43 8.23 2ft3A1 GLY 156 HA2 -0.20 0.14 0.43 -0.51 4.01 3.87 2ft3A1 GLY 156 HA3 -0.55 -0.28 0.54 -0.51 4.01 3.21 2ft3A1 ASN 157 H -0.14 -0.02 -0.51 -0.55 8.53 7.32 2ft3A1 ASN 157 HA -0.07 0.39 0.94 -0.75 4.76 5.26 2ft3A1 ASN 157 HB2 -0.05 0.22 -0.00 -0.04 2.88 3.01 2ft3A1 ASN 157 HB3 -0.05 0.15 -0.08 -0.04 2.79 2.77 2ft3A1 ASN 157 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.85 2ft3A1 ASN 157 HD22 -0.08 0.25 -0.27 -0.04 7.74 7.60 2ft3A1 PRO 158 HA -0.02 0.10 0.80 -0.51 4.44 4.81 2ft3A1 PRO 158 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.27 2ft3A1 PRO 158 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 2ft3A1 PRO 158 HG2 -0.03 0.01 -0.09 -0.04 2.03 1.88 2ft3A1 PRO 158 HG3 -0.03 0.08 0.02 -0.04 2.03 2.06 2ft3A1 PRO 158 HD2 -0.04 0.49 -0.18 -0.04 3.68 3.91 2ft3A1 PRO 158 HD3 -0.05 0.17 0.05 -0.04 3.65 3.79 2ft3A1 LEU 159 H -0.03 0.12 -0.07 -0.55 8.37 7.84 2ft3A1 LEU 159 HA -0.08 0.25 0.60 -0.75 4.35 4.37 2ft3A1 LEU 159 HB2 -0.28 -0.01 0.08 -0.04 1.64 1.39 2ft3A1 LEU 159 HB3 -0.15 0.25 -0.05 -0.04 1.64 1.64 2ft3A1 LEU 159 HG -0.26 -0.10 -0.13 -0.04 1.64 1.11 2ft3A1 LEU 159 HD13 -0.40 -0.01 -0.23 -0.04 0.93 0.25 2ft3A1 LEU 159 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.63 2ft3A1 GLU 160 H -0.05 0.23 0.15 -0.55 8.60 8.38 2ft3A1 GLU 160 HA 0.03 0.49 0.77 -0.75 4.29 4.83 2ft3A1 GLU 160 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2ft3A1 GLU 160 HB3 0.02 -0.09 0.16 -0.04 1.99 2.04 2ft3A1 GLU 160 HG2 0.01 0.13 0.03 -0.04 2.34 2.48 2ft3A1 GLU 160 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.15 2ft3A1 ASN 161 H 0.08 0.18 0.22 -0.55 8.53 8.46 2ft3A1 ASN 161 HA 0.32 0.10 0.38 -0.75 4.76 4.80 2ft3A1 ASN 161 HB2 0.09 -0.03 0.19 -0.04 2.88 3.09 2ft3A1 ASN 161 HB3 0.12 0.07 0.03 -0.04 2.79 2.97 2ft3A1 ASN 161 HD21 0.08 0.18 0.05 -0.04 7.03 7.31 2ft3A1 ASN 161 HD22 0.16 -0.03 0.07 -0.04 7.74 7.90 2ft3A1 SER 162 H 0.05 0.00 -0.35 -0.55 8.46 7.61 2ft3A1 SER 162 HA 0.06 0.13 0.48 -0.75 4.49 4.41 2ft3A1 SER 162 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2ft3A1 SER 162 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 2ft3A1 GLY 163 H -0.02 0.40 -0.30 -0.55 8.43 7.95 2ft3A1 GLY 163 HA2 -0.06 0.04 0.70 -0.51 4.01 4.18 2ft3A1 GLY 163 HA3 -0.15 0.11 0.45 -0.51 4.01 3.91 2ft3A1 PHE 164 H -0.00 0.13 -0.08 -0.55 8.34 7.83 2ft3A1 PHE 164 HA 0.02 0.08 0.59 -0.75 4.62 4.56 2ft3A1 PHE 164 HB2 0.06 0.06 0.04 -0.04 3.15 3.27 2ft3A1 PHE 164 HB3 0.07 -0.10 0.11 -0.04 3.06 3.10 2ft3A1 PHE 164 HD2 0.08 0.05 0.06 -0.04 7.28 7.42 2ft3A1 PHE 164 HE2 0.22 -0.01 -0.09 -0.04 7.38 7.46 2ft3A1 PHE 164 HZ 0.12 0.01 -0.07 -0.04 7.32 7.33 2ft3A1 GLU 165 H 0.21 0.18 0.18 -0.55 8.60 8.62 2ft3A1 GLU 165 HA 0.08 0.16 0.81 -0.75 4.29 4.59 2ft3A1 GLU 165 HB2 0.04 0.15 -0.39 -0.04 2.09 1.85 2ft3A1 GLU 165 HB3 0.04 0.16 -0.08 -0.04 1.99 2.08 2ft3A1 GLU 165 HG2 0.03 0.07 -0.37 -0.04 2.34 2.03 2ft3A1 GLU 165 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2ft3A1 PRO 166 HA 0.04 -0.07 0.41 -0.51 4.44 4.32 2ft3A1 PRO 166 HB2 0.02 0.04 0.06 -0.04 2.28 2.37 2ft3A1 PRO 166 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2ft3A1 PRO 166 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 2ft3A1 PRO 166 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2ft3A1 PRO 166 HD2 0.04 0.19 0.23 -0.04 3.68 4.10 2ft3A1 PRO 166 HD3 0.04 0.11 0.14 -0.04 3.65 3.89 2ft3A1 GLY 167 H 0.05 0.04 0.25 -0.55 8.43 8.22 2ft3A1 GLY 167 HA2 0.04 -0.02 0.33 -0.51 4.01 3.86 2ft3A1 GLY 167 HA3 0.03 0.08 0.53 -0.51 4.01 4.14 2ft3A1 ALA 168 H 0.04 0.04 0.17 -0.55 8.40 8.11 2ft3A1 ALA 168 HA -0.03 0.27 0.72 -0.75 4.34 4.54 2ft3A1 ALA 168 HB3 -0.16 -0.03 0.15 -0.04 1.41 1.33 2ft3A1 PHE 169 H 0.09 0.08 0.02 -0.55 8.34 7.98 2ft3A1 PHE 169 HA -0.16 0.23 0.63 -0.75 4.62 4.56 2ft3A1 PHE 169 HB2 -0.11 0.07 0.05 -0.04 3.15 3.12 2ft3A1 PHE 169 HB3 -0.19 0.03 0.08 -0.04 3.06 2.93 2ft3A1 PHE 169 HD2 -0.43 0.06 -0.03 -0.04 7.28 6.83 2ft3A1 PHE 169 HE2 -0.35 -0.03 -0.08 -0.04 7.38 6.88 2ft3A1 PHE 169 HZ 0.21 -0.02 -0.09 -0.04 7.32 7.38 2ft3A1 ASP 170 H 0.05 0.27 -1.04 -0.55 8.40 7.13 2ft3A1 ASP 170 HA 0.06 -0.09 0.16 -0.75 4.63 4.00 2ft3A1 ASP 170 HB2 0.04 0.32 -0.12 -0.04 2.71 2.91 2ft3A1 ASP 170 HB3 0.05 0.04 -0.15 -0.04 2.70 2.60 2ft3A1 GLY 171 H 0.04 -0.00 0.07 -0.55 8.43 7.99 2ft3A1 GLY 171 HA2 0.03 -0.10 0.35 -0.51 4.01 3.78 2ft3A1 GLY 171 HA3 0.04 0.06 0.43 -0.51 4.01 4.03 2ft3A1 LEU 172 H 0.03 -0.02 -0.18 -0.55 8.37 7.66 2ft3A1 LEU 172 HA 0.06 0.22 0.28 -0.75 4.35 4.15 2ft3A1 LEU 172 HB2 0.09 0.27 -0.41 -0.04 1.64 1.54 2ft3A1 LEU 172 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 2ft3A1 LEU 172 HG 0.02 -0.11 -0.26 -0.04 1.64 1.25 2ft3A1 LEU 172 HD13 0.14 0.04 -0.13 -0.04 0.93 0.95 2ft3A1 LEU 172 HD23 -0.07 -0.03 -0.10 -0.04 0.89 0.65 2ft3A1 LYS 173 H 0.02 0.22 -0.05 -0.55 8.42 8.06 2ft3A1 LYS 173 HA -0.00 -0.07 0.28 -0.75 4.32 3.78 2ft3A1 LYS 173 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2ft3A1 LYS 173 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 2ft3A1 LYS 173 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 2ft3A1 LYS 173 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 2ft3A1 LYS 173 HD2 0.01 0.06 0.03 -0.04 1.69 1.74 2ft3A1 LYS 173 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2ft3A1 LYS 173 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2ft3A1 LYS 173 HE3 0.01 -0.03 0.00 -0.04 2.99 2.92 2ft3A1 LEU 174 H -0.03 0.21 0.22 -0.55 8.37 8.22 2ft3A1 LEU 174 HA -0.00 0.33 0.80 -0.75 4.35 4.72 2ft3A1 LEU 174 HB2 0.01 -0.19 -0.25 -0.04 1.64 1.16 2ft3A1 LEU 174 HB3 0.01 0.01 -0.55 -0.04 1.64 1.07 2ft3A1 LEU 174 HG -0.06 0.12 -0.13 -0.04 1.64 1.54 2ft3A1 LEU 174 HD13 -0.12 -0.03 -0.21 -0.04 0.93 0.53 2ft3A1 LEU 174 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.61 2ft3A1 ASN 175 H -0.00 0.15 0.22 -0.55 8.53 8.35 2ft3A1 ASN 175 HA -0.06 0.19 0.61 -0.75 4.76 4.75 2ft3A1 ASN 175 HB2 -0.07 -0.09 0.15 -0.04 2.88 2.83 2ft3A1 ASN 175 HB3 -0.05 0.12 -0.00 -0.04 2.79 2.82 2ft3A1 ASN 175 HD21 -0.01 0.06 0.10 -0.04 7.03 7.14 2ft3A1 ASN 175 HD22 -0.02 0.04 0.03 -0.04 7.74 7.74 2ft3A1 TYR 176 H 0.08 0.72 0.26 -0.55 8.29 8.79 2ft3A1 TYR 176 HA -0.06 0.14 1.25 -0.75 4.56 5.15 2ft3A1 TYR 176 HB2 -0.05 -0.03 0.01 -0.04 3.06 2.95 2ft3A1 TYR 176 HB3 -0.04 0.12 0.35 -0.04 2.98 3.37 2ft3A1 TYR 176 HD2 -0.03 -0.09 -0.11 -0.04 7.15 6.87 2ft3A1 TYR 176 HE2 -0.12 -0.03 -0.10 -0.04 6.85 6.57 2ft3A1 LEU 177 H -0.70 0.21 0.09 -0.55 8.37 7.43 2ft3A1 LEU 177 HA -0.06 0.08 0.43 -0.75 4.35 4.04 2ft3A1 LEU 177 HB2 -0.22 0.16 0.04 -0.04 1.64 1.58 2ft3A1 LEU 177 HB3 -0.30 0.05 -0.03 -0.04 1.64 1.31 2ft3A1 LEU 177 HG -0.23 -0.10 -0.40 -0.04 1.64 0.87 2ft3A1 LEU 177 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.70 2ft3A1 LEU 177 HD23 -0.57 0.00 -0.07 -0.04 0.89 0.21 2ft3A1 ARG 178 H 0.02 0.78 0.30 -0.55 8.46 9.01 2ft3A1 ARG 178 HA -0.07 0.25 1.32 -0.75 4.34 5.08 2ft3A1 ARG 178 HB2 -0.16 0.01 -0.15 -0.04 1.90 1.56 2ft3A1 ARG 178 HB3 0.12 -0.05 0.18 -0.04 1.80 2.00 2ft3A1 ARG 178 HG2 0.06 -0.03 -0.06 -0.04 1.67 1.60 2ft3A1 ARG 178 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 2ft3A1 ARG 178 HD2 0.06 0.05 -0.01 -0.04 3.22 3.27 2ft3A1 ARG 178 HD3 0.11 -0.11 -0.04 -0.04 3.22 3.14 2ft3A1 ILE 179 H 0.02 0.55 -0.02 -0.55 8.25 8.24 2ft3A1 ILE 179 HA 0.08 0.08 0.60 -0.75 4.18 4.18 2ft3A1 ILE 179 HB 0.05 0.08 0.16 -0.04 1.89 2.14 2ft3A1 ILE 179 HG12 0.15 0.05 -0.17 -0.04 1.49 1.47 2ft3A1 ILE 179 HG13 -0.01 -0.03 -0.33 -0.04 1.21 0.80 2ft3A1 ILE 179 HG23 0.22 0.01 0.00 -0.04 0.93 1.12 2ft3A1 ILE 179 HD13 0.30 0.01 -0.08 -0.04 0.88 1.07 2ft3A1 SER 180 H 0.08 -0.04 -0.21 -0.55 8.46 7.76 2ft3A1 SER 180 HA 0.11 0.26 0.42 -0.75 4.49 4.53 2ft3A1 SER 180 HB2 0.17 0.12 0.04 -0.04 3.95 4.25 2ft3A1 SER 180 HB3 0.12 -0.16 0.03 -0.04 3.93 3.88 2ft3A1 GLU 181 H 0.15 0.55 0.31 -0.55 8.60 9.07 2ft3A1 GLU 181 HA 0.08 0.32 0.58 -0.75 4.29 4.52 2ft3A1 GLU 181 HB2 -0.06 -0.34 -0.06 -0.04 2.09 1.59 2ft3A1 GLU 181 HB3 -0.02 0.07 0.21 -0.04 1.99 2.20 2ft3A1 GLU 181 HG2 -0.16 0.11 0.07 -0.04 2.34 2.32 2ft3A1 GLU 181 HG3 0.04 -0.17 -0.14 -0.04 2.34 2.02 2ft3A1 ALA 182 H 0.06 0.06 -0.16 -0.55 8.40 7.81 2ft3A1 ALA 182 HA -0.00 0.60 1.21 -0.75 4.34 5.40 2ft3A1 ALA 182 HB3 0.03 -0.09 0.08 -0.04 1.41 1.39 2ft3A1 LYS 183 H 0.03 0.37 0.24 -0.55 8.42 8.50 2ft3A1 LYS 183 HA 0.03 0.22 0.84 -0.75 4.32 4.66 2ft3A1 LYS 183 HB2 0.00 0.03 -0.46 -0.04 1.87 1.40 2ft3A1 LYS 183 HB3 0.02 -0.11 0.07 -0.04 1.79 1.73 2ft3A1 LYS 183 HG2 0.02 0.09 -0.16 -0.04 1.46 1.37 2ft3A1 LYS 183 HG3 0.00 0.01 -0.18 -0.04 1.46 1.25 2ft3A1 LYS 183 HD2 -0.00 0.00 -0.14 -0.04 1.69 1.50 2ft3A1 LYS 183 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.52 2ft3A1 LYS 183 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2ft3A1 LYS 183 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 2ft3A1 LEU 184 H 0.07 0.13 -0.21 -0.55 8.37 7.81 2ft3A1 LEU 184 HA 0.11 -0.04 0.55 -0.75 4.35 4.21 2ft3A1 LEU 184 HB2 0.08 -0.02 0.06 -0.04 1.64 1.72 2ft3A1 LEU 184 HB3 0.08 0.02 -0.06 -0.04 1.64 1.65 2ft3A1 LEU 184 HG 0.11 0.12 0.03 -0.04 1.64 1.86 2ft3A1 LEU 184 HD13 0.25 0.00 -0.01 -0.04 0.93 1.14 2ft3A1 LEU 184 HD23 0.14 0.00 -0.07 -0.04 0.89 0.92 2ft3A1 THR 185 H 0.07 0.00 0.29 -0.55 8.28 8.09 2ft3A1 THR 185 HA 0.04 0.36 0.72 -0.75 4.39 4.75 2ft3A1 THR 185 HB 0.04 0.12 0.01 -0.04 4.32 4.44 2ft3A1 THR 185 HG23 0.05 -0.04 0.13 -0.04 1.22 1.31 2ft3A1 GLY 186 H 0.06 0.14 0.18 -0.55 8.43 8.25 2ft3A1 GLY 186 HA2 0.03 -0.00 0.48 -0.51 4.01 4.00 2ft3A1 GLY 186 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 2ft3A1 ILE 187 H 0.02 0.06 0.06 -0.55 8.25 7.85 2ft3A1 ILE 187 HA 0.02 0.09 0.39 -0.75 4.18 3.92 2ft3A1 ILE 187 HB 0.03 -0.12 0.11 -0.04 1.89 1.87 2ft3A1 ILE 187 HG12 0.02 0.08 -0.04 -0.04 1.49 1.51 2ft3A1 ILE 187 HG13 0.02 -0.15 0.01 -0.04 1.21 1.05 2ft3A1 ILE 187 HG23 0.09 0.09 -0.25 -0.04 0.93 0.82 2ft3A1 ILE 187 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 2ft3A1 PRO 188 HA -0.04 0.01 0.43 -0.51 4.44 4.33 2ft3A1 PRO 188 HB2 -0.22 0.04 -0.08 -0.04 2.28 1.98 2ft3A1 PRO 188 HB3 -0.36 -0.01 0.06 -0.04 2.02 1.67 2ft3A1 PRO 188 HG2 -0.23 0.06 0.04 -0.04 2.03 1.86 2ft3A1 PRO 188 HG3 -0.09 0.02 0.10 -0.04 2.03 2.01 2ft3A1 PRO 188 HD2 -0.06 0.12 0.15 -0.04 3.68 3.85 2ft3A1 PRO 188 HD3 0.00 0.14 0.25 -0.04 3.65 4.00 2ft3A1 LYS 189 H -0.03 -0.01 0.15 -0.55 8.42 7.98 2ft3A1 LYS 189 HA -0.02 0.43 1.19 -0.75 4.32 5.17 2ft3A1 LYS 189 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.82 2ft3A1 LYS 189 HB3 -0.09 0.01 0.04 -0.04 1.79 1.72 2ft3A1 LYS 189 HG2 -0.08 0.20 -0.02 -0.04 1.46 1.52 2ft3A1 LYS 189 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 2ft3A1 LYS 189 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 2ft3A1 LYS 189 HD3 -0.10 0.06 0.03 -0.04 1.68 1.62 2ft3A1 LYS 189 HE2 -0.07 -0.01 -0.21 -0.04 2.99 2.66 2ft3A1 LYS 189 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2ft3A1 ASP 190 H -0.01 -0.02 0.05 -0.55 8.40 7.88 2ft3A1 ASP 190 HA 0.02 0.29 0.70 -0.75 4.63 4.88 2ft3A1 ASP 190 HB2 0.05 -0.02 0.22 -0.04 2.71 2.92 2ft3A1 ASP 190 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 2ft3A1 LEU 191 H 0.14 0.30 -0.56 -0.55 8.37 7.70 2ft3A1 LEU 191 HA -0.22 0.05 0.51 -0.75 4.35 3.93 2ft3A1 LEU 191 HB2 -0.08 0.04 -0.15 -0.04 1.64 1.41 2ft3A1 LEU 191 HB3 -0.39 0.17 0.04 -0.04 1.64 1.42 2ft3A1 LEU 191 HG -0.62 0.03 -0.05 -0.04 1.64 0.96 2ft3A1 LEU 191 HD13 -0.39 -0.05 -0.24 -0.04 0.93 0.21 2ft3A1 LEU 191 HD23 -0.33 0.03 -0.14 -0.04 0.89 0.40 2ft3A1 PRO 192 HA -0.01 0.05 0.54 -0.51 4.44 4.51 2ft3A1 PRO 192 HB2 -0.12 0.00 0.04 -0.04 2.28 2.16 2ft3A1 PRO 192 HB3 -0.06 0.18 0.16 -0.04 2.02 2.26 2ft3A1 PRO 192 HG2 -0.28 0.06 0.02 -0.04 2.03 1.79 2ft3A1 PRO 192 HG3 -0.16 0.12 0.05 -0.04 2.03 2.00 2ft3A1 PRO 192 HD2 -0.39 0.12 0.13 -0.04 3.68 3.49 2ft3A1 PRO 192 HD3 -0.62 0.05 0.16 -0.04 3.65 3.21 2ft3A1 GLU 193 H 0.01 0.10 0.14 -0.55 8.60 8.31 2ft3A1 GLU 193 HA 0.12 0.20 0.39 -0.75 4.29 4.24 2ft3A1 GLU 193 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 2ft3A1 GLU 193 HB3 0.03 0.12 0.09 -0.04 1.99 2.18 2ft3A1 GLU 193 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 2ft3A1 GLU 193 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 2ft3A1 THR 194 H -0.01 -0.06 -0.09 -0.55 8.28 7.57 2ft3A1 THR 194 HA -0.01 0.10 0.33 -0.75 4.39 4.06 2ft3A1 THR 194 HB -0.02 0.05 -0.11 -0.04 4.32 4.20 2ft3A1 THR 194 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 2ft3A1 LEU 195 H -0.07 0.02 -0.66 -0.55 8.37 7.11 2ft3A1 LEU 195 HA -0.11 0.03 0.35 -0.75 4.35 3.87 2ft3A1 LEU 195 HB2 -0.18 0.25 -0.06 -0.04 1.64 1.60 2ft3A1 LEU 195 HB3 -0.18 -0.04 -0.18 -0.04 1.64 1.20 2ft3A1 LEU 195 HG -0.26 0.19 -0.18 -0.04 1.64 1.35 2ft3A1 LEU 195 HD13 -0.23 -0.04 -0.17 -0.04 0.93 0.45 2ft3A1 LEU 195 HD23 -0.53 -0.03 -0.07 -0.04 0.89 0.23 2ft3A1 ASN 196 H -0.10 0.47 0.51 -0.55 8.53 8.86 2ft3A1 ASN 196 HA -0.10 0.38 0.94 -0.75 4.76 5.24 2ft3A1 ASN 196 HB2 -0.15 -0.03 0.25 -0.04 2.88 2.91 2ft3A1 ASN 196 HB3 -0.37 -0.16 0.01 -0.04 2.79 2.23 2ft3A1 ASN 196 HD21 -0.11 -0.07 -0.01 -0.04 7.03 6.81 2ft3A1 ASN 196 HD22 -0.10 0.14 -0.04 -0.04 7.74 7.70 2ft3A1 GLU 197 H -0.08 0.74 0.49 -0.55 8.60 9.19 2ft3A1 GLU 197 HA -0.07 0.14 0.83 -0.75 4.29 4.43 2ft3A1 GLU 197 HB2 0.03 0.01 0.21 -0.04 2.09 2.30 2ft3A1 GLU 197 HB3 0.02 -0.08 0.03 -0.04 1.99 1.93 2ft3A1 GLU 197 HG2 0.07 -0.13 0.21 -0.04 2.34 2.45 2ft3A1 GLU 197 HG3 0.05 0.07 -0.03 -0.04 2.34 2.39 2ft3A1 LEU 198 H -0.26 0.21 -0.02 -0.55 8.37 7.76 2ft3A1 LEU 198 HA -0.25 0.22 0.83 -0.75 4.35 4.40 2ft3A1 LEU 198 HB2 -0.36 0.10 -0.03 -0.04 1.64 1.31 2ft3A1 LEU 198 HB3 -0.25 0.06 -0.03 -0.04 1.64 1.38 2ft3A1 LEU 198 HG -0.20 -0.11 -0.34 -0.04 1.64 0.95 2ft3A1 LEU 198 HD13 -0.27 0.02 -0.09 -0.04 0.93 0.55 2ft3A1 LEU 198 HD23 -0.31 0.00 -0.10 -0.04 0.89 0.44 2ft3A1 HIS 199 H -0.07 0.71 0.38 -0.55 8.41 8.89 2ft3A1 HIS 199 HA -0.09 0.26 1.28 -0.75 4.63 5.32 2ft3A1 HIS 199 HB2 -0.11 -0.03 0.18 -0.04 3.26 3.26 2ft3A1 HIS 199 HB3 -0.02 -0.12 0.17 -0.04 3.20 3.18 2ft3A1 HIS 199 HD2 -0.42 0.02 -0.33 -0.04 6.97 6.20 2ft3A1 HIS 199 HE1 -0.06 0.04 -0.01 -0.04 7.75 7.69 2ft3A1 LEU 200 H 0.05 0.12 0.13 -0.55 8.37 8.13 2ft3A1 LEU 200 HA 0.05 0.18 0.33 -0.75 4.35 4.15 2ft3A1 LEU 200 HB2 -0.00 0.10 -0.08 -0.04 1.64 1.62 2ft3A1 LEU 200 HB3 0.03 -0.06 0.10 -0.04 1.64 1.68 2ft3A1 LEU 200 HG -0.01 -0.09 -0.07 -0.04 1.64 1.43 2ft3A1 LEU 200 HD13 -0.02 0.04 0.07 -0.04 0.93 0.98 2ft3A1 LEU 200 HD23 -0.10 0.01 -0.32 -0.04 0.89 0.44 2ft3A1 ASP 201 H 0.13 -0.11 0.05 -0.55 8.40 7.93 2ft3A1 ASP 201 HA 0.08 0.26 0.19 -0.75 4.63 4.40 2ft3A1 ASP 201 HB2 0.15 0.11 0.01 -0.04 2.71 2.94 2ft3A1 ASP 201 HB3 0.15 -0.14 0.02 -0.04 2.70 2.69 2ft3A1 HIS 202 H -0.07 0.57 0.28 -0.55 8.41 8.64 2ft3A1 HIS 202 HA 0.11 0.28 0.59 -0.75 4.63 4.85 2ft3A1 HIS 202 HB2 0.04 -0.07 -0.03 -0.04 3.26 3.17 2ft3A1 HIS 202 HB3 0.03 0.02 0.35 -0.04 3.20 3.55 2ft3A1 HIS 202 HD2 -0.09 0.07 0.08 -0.04 6.97 6.98 2ft3A1 HIS 202 HE1 -0.11 -0.04 -0.04 -0.04 7.75 7.51 2ft3A1 ASN 203 H 0.08 0.21 0.10 -0.55 8.53 8.36 2ft3A1 ASN 203 HA 0.08 0.30 0.92 -0.75 4.76 5.31 2ft3A1 ASN 203 HB2 0.06 0.08 0.04 -0.04 2.88 3.02 2ft3A1 ASN 203 HB3 0.06 -0.12 0.22 -0.04 2.79 2.91 2ft3A1 ASN 203 HD21 0.08 0.20 -0.04 -0.04 7.03 7.23 2ft3A1 ASN 203 HD22 0.08 0.74 -0.13 -0.04 7.74 8.39 2ft3A1 LYS 204 H 0.05 0.47 0.14 -0.55 8.42 8.53 2ft3A1 LYS 204 HA 0.04 0.20 0.76 -0.75 4.32 4.56 2ft3A1 LYS 204 HB2 0.04 0.02 0.01 -0.04 1.87 1.90 2ft3A1 LYS 204 HB3 0.03 -0.05 0.18 -0.04 1.79 1.91 2ft3A1 LYS 204 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 2ft3A1 LYS 204 HG3 0.04 0.05 -0.23 -0.04 1.46 1.29 2ft3A1 LYS 204 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 2ft3A1 LYS 204 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 2ft3A1 LYS 204 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2ft3A1 LYS 204 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2ft3A1 ILE 205 H 0.04 0.02 -0.14 -0.55 8.25 7.61 2ft3A1 ILE 205 HA 0.03 0.14 -0.02 -0.75 4.18 3.58 2ft3A1 ILE 205 HB 0.02 -0.04 -0.09 -0.04 1.89 1.75 2ft3A1 ILE 205 HG12 0.04 -0.06 -0.41 -0.04 1.49 1.02 2ft3A1 ILE 205 HG13 0.04 0.00 -0.05 -0.04 1.21 1.16 2ft3A1 ILE 205 HG23 0.02 -0.06 -0.19 -0.04 0.93 0.66 2ft3A1 ILE 205 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 2ft3A1 GLN 206 H 0.02 0.42 0.32 -0.55 8.47 8.68 2ft3A1 GLN 206 HA 0.01 0.30 0.70 -0.75 4.36 4.61 2ft3A1 GLN 206 HB2 0.01 -0.02 0.24 -0.04 2.15 2.35 2ft3A1 GLN 206 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 2ft3A1 GLN 206 HG2 0.02 0.13 0.14 -0.04 2.40 2.65 2ft3A1 GLN 206 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 2ft3A1 GLN 206 HE21 0.01 0.01 0.05 -0.04 6.97 6.99 2ft3A1 GLN 206 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 2ft3A1 ALA 207 H 0.01 0.17 0.08 -0.55 8.40 8.11 2ft3A1 ALA 207 HA 0.00 -0.10 0.34 -0.75 4.34 3.83 2ft3A1 ALA 207 HB3 0.00 0.15 -0.02 -0.04 1.41 1.50 2ft3A1 ILE 208 H 0.00 0.11 -0.03 -0.55 8.25 7.78 2ft3A1 ILE 208 HA 0.01 0.08 1.02 -0.75 4.18 4.54 2ft3A1 ILE 208 HB 0.02 0.00 0.02 -0.04 1.89 1.89 2ft3A1 ILE 208 HG12 0.02 0.00 -0.20 -0.04 1.49 1.28 2ft3A1 ILE 208 HG13 0.03 0.01 -0.08 -0.04 1.21 1.12 2ft3A1 ILE 208 HG23 0.01 -0.01 0.01 -0.04 0.93 0.91 2ft3A1 ILE 208 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 2ft3A1 GLU 209 H 0.01 0.13 0.23 -0.55 8.60 8.42 2ft3A1 GLU 209 HA 0.01 0.15 0.66 -0.75 4.29 4.36 2ft3A1 GLU 209 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 2ft3A1 GLU 209 HB3 0.01 -0.12 0.20 -0.04 1.99 2.03 2ft3A1 GLU 209 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 2ft3A1 GLU 209 HG3 0.01 0.08 -0.06 -0.04 2.34 2.32 2ft3A1 LEU 210 H 0.02 0.13 0.15 -0.55 8.37 8.12 2ft3A1 LEU 210 HA 0.08 0.16 0.28 -0.75 4.35 4.12 2ft3A1 LEU 210 HB2 0.04 0.05 0.09 -0.04 1.64 1.77 2ft3A1 LEU 210 HB3 0.03 -0.06 0.16 -0.04 1.64 1.73 2ft3A1 LEU 210 HG 0.11 0.02 -0.39 -0.04 1.64 1.34 2ft3A1 LEU 210 HD13 0.13 0.03 -0.08 -0.04 0.93 0.96 2ft3A1 LEU 210 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2ft3A1 GLU 211 H -0.01 0.07 -0.05 -0.55 8.60 8.06 2ft3A1 GLU 211 HA -0.15 0.31 0.82 -0.75 4.29 4.52 2ft3A1 GLU 211 HB2 -0.10 0.01 0.07 -0.04 2.09 2.03 2ft3A1 GLU 211 HB3 -0.20 0.04 0.15 -0.04 1.99 1.95 2ft3A1 GLU 211 HG2 -0.07 0.05 -0.01 -0.04 2.34 2.27 2ft3A1 GLU 211 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.14 2ft3A1 ASP 212 H -0.02 0.20 -0.56 -0.55 8.40 7.47 2ft3A1 ASP 212 HA -0.07 0.13 0.51 -0.75 4.63 4.45 2ft3A1 ASP 212 HB2 0.01 0.12 0.06 -0.04 2.71 2.86 2ft3A1 ASP 212 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 2ft3A1 LEU 213 H 0.00 0.21 -0.10 -0.55 8.37 7.94 2ft3A1 LEU 213 HA -0.02 0.15 0.37 -0.75 4.35 4.09 2ft3A1 LEU 213 HB2 0.13 0.20 0.01 -0.04 1.64 1.94 2ft3A1 LEU 213 HB3 0.13 0.07 0.05 -0.04 1.64 1.84 2ft3A1 LEU 213 HG 0.07 -0.08 -0.09 -0.04 1.64 1.50 2ft3A1 LEU 213 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 2ft3A1 LEU 213 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.79 2ft3A1 LEU 214 H -0.33 0.18 -1.16 -0.55 8.37 6.51 2ft3A1 LEU 214 HA -0.86 0.04 0.11 -0.75 4.35 2.89 2ft3A1 LEU 214 HB2 -0.50 -0.06 0.10 -0.04 1.64 1.13 2ft3A1 LEU 214 HB3 -0.39 -0.03 0.16 -0.04 1.64 1.34 2ft3A1 LEU 214 HG -0.42 0.09 -0.38 -0.04 1.64 0.89 2ft3A1 LEU 214 HD13 -1.19 -0.01 -0.01 -0.04 0.93 -0.32 2ft3A1 LEU 214 HD23 -0.24 -0.02 0.00 -0.04 0.89 0.59 2ft3A1 ARG 215 H -0.45 0.14 0.01 -0.55 8.46 7.60 2ft3A1 ARG 215 HA -0.16 0.06 0.34 -0.75 4.34 3.82 2ft3A1 ARG 215 HB2 -0.10 -0.03 0.12 -0.04 1.90 1.85 2ft3A1 ARG 215 HB3 -0.19 -0.05 0.12 -0.04 1.80 1.63 2ft3A1 ARG 215 HG2 -0.48 -0.01 0.06 -0.04 1.67 1.20 2ft3A1 ARG 215 HG3 -0.59 0.07 -0.26 -0.04 1.67 0.84 2ft3A1 ARG 215 HD2 -0.06 0.35 0.12 -0.04 3.22 3.60 2ft3A1 ARG 215 HD3 0.02 -0.03 -0.14 -0.04 3.22 3.04 2ft3A1 TYR 216 H -0.46 0.19 -0.73 -0.55 8.29 6.73 2ft3A1 TYR 216 HA -0.05 0.17 0.62 -0.75 4.56 4.55 2ft3A1 TYR 216 HB2 -0.03 0.09 0.05 -0.04 3.06 3.13 2ft3A1 TYR 216 HB3 -0.05 -0.03 0.11 -0.04 2.98 2.97 2ft3A1 TYR 216 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.85 2ft3A1 TYR 216 HE2 -0.10 -0.00 -0.19 -0.04 6.85 6.51 2ft3A1 SER 217 H 0.05 0.34 -0.52 -0.55 8.46 7.78 2ft3A1 SER 217 HA 0.09 0.30 0.27 -0.75 4.49 4.40 2ft3A1 SER 217 HB2 0.06 -0.05 0.22 -0.04 3.95 4.14 2ft3A1 SER 217 HB3 0.04 -0.00 0.13 -0.04 3.93 4.06 2ft3A1 LYS 218 H 0.08 0.29 -0.54 -0.55 8.42 7.70 2ft3A1 LYS 218 HA 0.09 0.11 0.89 -0.75 4.32 4.65 2ft3A1 LYS 218 HB2 0.04 0.23 -0.04 -0.04 1.87 2.06 2ft3A1 LYS 218 HB3 0.07 -0.08 0.14 -0.04 1.79 1.88 2ft3A1 LYS 218 HG2 0.05 0.01 -0.15 -0.04 1.46 1.33 2ft3A1 LYS 218 HG3 0.04 -0.08 -0.41 -0.04 1.46 0.97 2ft3A1 LYS 218 HD2 0.02 0.06 -0.07 -0.04 1.69 1.65 2ft3A1 LYS 218 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2ft3A1 LYS 218 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 2ft3A1 LYS 218 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.83 2ft3A1 LEU 219 H 0.09 0.17 0.03 -0.55 8.37 8.12 2ft3A1 LEU 219 HA 0.09 0.18 0.40 -0.75 4.35 4.27 2ft3A1 LEU 219 HB2 0.05 -0.09 0.00 -0.04 1.64 1.56 2ft3A1 LEU 219 HB3 0.01 0.09 -0.06 -0.04 1.64 1.65 2ft3A1 LEU 219 HG 0.07 0.43 0.13 -0.04 1.64 2.23 2ft3A1 LEU 219 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.83 2ft3A1 LEU 219 HD23 -0.09 0.01 -0.38 -0.04 0.89 0.39 2ft3A1 TYR 220 H 0.21 0.87 0.48 -0.55 8.29 9.30 2ft3A1 TYR 220 HA -0.02 0.26 0.92 -0.75 4.56 4.97 2ft3A1 TYR 220 HB2 -0.01 -0.07 0.24 -0.04 3.06 3.18 2ft3A1 TYR 220 HB3 -0.01 -0.09 0.10 -0.04 2.98 2.93 2ft3A1 TYR 220 HD2 -0.01 -0.10 -0.36 -0.04 7.15 6.65 2ft3A1 TYR 220 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2ft3A1 ARG 221 H 0.08 0.11 0.32 -0.55 8.46 8.43 2ft3A1 ARG 221 HA -0.05 0.34 1.07 -0.75 4.34 4.94 2ft3A1 ARG 221 HB2 -0.03 -0.06 0.17 -0.04 1.90 1.94 2ft3A1 ARG 221 HB3 -0.20 -0.13 0.16 -0.04 1.80 1.58 2ft3A1 ARG 221 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.57 2ft3A1 ARG 221 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.67 2ft3A1 ARG 221 HD2 0.11 0.04 -0.06 -0.04 3.22 3.27 2ft3A1 ARG 221 HD3 0.10 -0.02 0.06 -0.04 3.22 3.32 2ft3A1 LEU 222 H -0.20 0.16 -0.01 -0.55 8.37 7.78 2ft3A1 LEU 222 HA -0.25 0.23 0.56 -0.75 4.35 4.13 2ft3A1 LEU 222 HB2 -0.07 0.21 -0.01 -0.04 1.64 1.74 2ft3A1 LEU 222 HB3 -0.05 -0.05 0.07 -0.04 1.64 1.57 2ft3A1 LEU 222 HG -0.07 -0.06 -0.30 -0.04 1.64 1.18 2ft3A1 LEU 222 HD13 -0.08 0.03 -0.02 -0.04 0.93 0.82 2ft3A1 LEU 222 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 2ft3A1 GLY 223 H -0.60 0.24 0.23 -0.55 8.43 7.75 2ft3A1 GLY 223 HA2 -0.06 0.07 0.92 -0.51 4.01 4.44 2ft3A1 GLY 223 HA3 -0.11 -0.07 0.46 -0.51 4.01 3.78 2ft3A1 LEU 224 H 0.04 0.55 0.30 -0.55 8.37 8.71 2ft3A1 LEU 224 HA 0.02 0.09 0.08 -0.75 4.35 3.78 2ft3A1 LEU 224 HB2 0.01 0.06 0.02 -0.04 1.64 1.69 2ft3A1 LEU 224 HB3 0.01 -0.08 0.10 -0.04 1.64 1.62 2ft3A1 LEU 224 HG -0.02 0.20 -0.30 -0.04 1.64 1.47 2ft3A1 LEU 224 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2ft3A1 LEU 224 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.76 2ft3A1 GLY 225 H 0.09 -0.09 0.09 -0.55 8.43 7.97 2ft3A1 GLY 225 HA2 -0.00 0.37 0.31 -0.51 4.01 4.18 2ft3A1 GLY 225 HA3 0.12 -0.09 0.27 -0.51 4.01 3.80 2ft3A1 HIS 226 H -0.18 0.49 0.38 -0.55 8.41 8.55 2ft3A1 HIS 226 HA -0.07 0.20 0.60 -0.75 4.63 4.60 2ft3A1 HIS 226 HB2 -0.56 -0.12 0.08 -0.04 3.26 2.62 2ft3A1 HIS 226 HB3 -0.28 0.03 0.39 -0.04 3.20 3.29 2ft3A1 HIS 226 HD2 -0.01 0.06 0.09 -0.04 6.97 7.05 2ft3A1 HIS 226 HE1 0.09 -0.04 -0.02 -0.04 7.75 7.73 2ft3A1 ASN 227 H -0.04 0.33 0.09 -0.55 8.53 8.36 2ft3A1 ASN 227 HA 0.03 0.24 0.76 -0.75 4.76 5.03 2ft3A1 ASN 227 HB2 0.00 0.22 -0.02 -0.04 2.88 3.04 2ft3A1 ASN 227 HB3 0.01 -0.26 0.11 -0.04 2.79 2.61 2ft3A1 ASN 227 HD21 0.04 0.31 -0.13 -0.04 7.03 7.21 2ft3A1 ASN 227 HD22 0.03 0.57 -0.35 -0.04 7.74 7.95 2ft3A1 GLN 228 H 0.01 0.27 -0.01 -0.55 8.47 8.19 2ft3A1 GLN 228 HA -0.01 0.20 0.84 -0.75 4.36 4.64 2ft3A1 GLN 228 HB2 0.01 0.27 -0.11 -0.04 2.15 2.28 2ft3A1 GLN 228 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 2ft3A1 GLN 228 HG2 0.01 0.15 -0.43 -0.04 2.40 2.09 2ft3A1 GLN 228 HG3 0.02 -0.02 -0.22 -0.04 2.39 2.13 2ft3A1 GLN 228 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2ft3A1 GLN 228 HE22 0.02 0.10 -0.04 -0.04 7.69 7.73 2ft3A1 ILE 229 H -0.01 0.05 -0.23 -0.55 8.25 7.51 2ft3A1 ILE 229 HA -0.00 0.10 0.06 -0.75 4.18 3.58 2ft3A1 ILE 229 HB -0.02 0.03 -0.00 -0.04 1.89 1.86 2ft3A1 ILE 229 HG12 0.00 -0.09 -0.29 -0.04 1.49 1.08 2ft3A1 ILE 229 HG13 -0.00 -0.00 -0.09 -0.04 1.21 1.08 2ft3A1 ILE 229 HG23 -0.01 -0.05 -0.15 -0.04 0.93 0.68 2ft3A1 ILE 229 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 2ft3A1 ARG 230 H -0.00 0.29 0.36 -0.55 8.46 8.55 2ft3A1 ARG 230 HA -0.01 0.27 0.58 -0.75 4.34 4.42 2ft3A1 ARG 230 HB2 -0.00 0.20 0.20 -0.04 1.90 2.26 2ft3A1 ARG 230 HB3 -0.01 -0.08 0.12 -0.04 1.80 1.79 2ft3A1 ARG 230 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 2ft3A1 ARG 230 HG3 -0.01 0.06 0.06 -0.04 1.67 1.74 2ft3A1 ARG 230 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 2ft3A1 ARG 230 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 2ft3A1 MET 231 H -0.01 0.03 0.16 -0.55 8.47 8.10 2ft3A1 MET 231 HA -0.01 0.13 0.87 -0.75 4.52 4.76 2ft3A1 MET 231 HB2 -0.01 0.00 -0.06 -0.04 2.15 2.05 2ft3A1 MET 231 HB3 -0.01 0.12 -0.17 -0.04 2.03 1.93 2ft3A1 MET 231 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 2ft3A1 MET 231 HG3 -0.00 -0.04 0.09 -0.04 2.56 2.56 2ft3A1 MET 231 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 2ft3A1 ILE 232 H -0.01 0.19 0.05 -0.55 8.25 7.93 2ft3A1 ILE 232 HA 0.00 0.26 0.75 -0.75 4.18 4.43 2ft3A1 ILE 232 HB -0.00 -0.10 0.10 -0.04 1.89 1.85 2ft3A1 ILE 232 HG12 0.01 0.13 -0.08 -0.04 1.49 1.51 2ft3A1 ILE 232 HG13 0.00 0.01 -0.07 -0.04 1.21 1.12 2ft3A1 ILE 232 HG23 -0.01 -0.00 0.09 -0.04 0.93 0.97 2ft3A1 ILE 232 HD13 -0.01 -0.04 -0.54 -0.04 0.88 0.24 2ft3A1 GLU 233 H 0.00 0.51 0.35 -0.55 8.60 8.92 2ft3A1 GLU 233 HA -0.01 -0.00 0.50 -0.75 4.29 4.02 2ft3A1 GLU 233 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 2ft3A1 GLU 233 HB3 0.01 -0.03 0.24 -0.04 1.99 2.17 2ft3A1 GLU 233 HG2 0.01 0.13 -0.26 -0.04 2.34 2.18 2ft3A1 GLU 233 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2ft3A1 ASN 234 H -0.01 0.09 0.21 -0.55 8.53 8.27 2ft3A1 ASN 234 HA -0.02 0.11 0.20 -0.75 4.76 4.30 2ft3A1 ASN 234 HB2 -0.04 0.02 0.01 -0.04 2.88 2.83 2ft3A1 ASN 234 HB3 -0.03 -0.01 0.17 -0.04 2.79 2.87 2ft3A1 ASN 234 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 2ft3A1 ASN 234 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.62 2ft3A1 GLY 235 H -0.05 0.31 0.16 -0.55 8.43 8.30 2ft3A1 GLY 235 HA2 -0.13 0.06 0.36 -0.51 4.01 3.78 2ft3A1 GLY 235 HA3 -0.09 0.18 0.67 -0.51 4.01 4.26 2ft3A1 SER 236 H -0.01 0.29 -0.32 -0.55 8.46 7.87 2ft3A1 SER 236 HA 0.22 0.25 0.56 -0.75 4.49 4.76 2ft3A1 SER 236 HB2 0.08 0.01 0.06 -0.04 3.95 4.07 2ft3A1 SER 236 HB3 0.06 -0.07 -0.11 -0.04 3.93 3.78 2ft3A1 LEU 237 H -0.02 0.06 -0.16 -0.55 8.37 7.71 2ft3A1 LEU 237 HA 0.03 0.18 0.48 -0.75 4.35 4.29 2ft3A1 LEU 237 HB2 -0.02 0.01 -0.12 -0.04 1.64 1.47 2ft3A1 LEU 237 HB3 0.00 0.09 -0.03 -0.04 1.64 1.66 2ft3A1 LEU 237 HG 0.01 -0.06 -0.14 -0.04 1.64 1.41 2ft3A1 LEU 237 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 2ft3A1 LEU 237 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 2ft3A1 SER 238 H -0.20 0.22 -1.00 -0.55 8.46 6.93 2ft3A1 SER 238 HA -0.16 0.12 0.35 -0.75 4.49 4.05 2ft3A1 SER 238 HB2 -0.27 -0.04 0.05 -0.04 3.95 3.65 2ft3A1 SER 238 HB3 -0.32 -0.14 0.13 -0.04 3.93 3.56 2ft3A1 PHE 239 H -0.29 0.21 -0.24 -0.55 8.34 7.48 2ft3A1 PHE 239 HA -0.02 0.04 0.26 -0.75 4.62 4.15 2ft3A1 PHE 239 HB2 -0.03 0.10 -0.09 -0.04 3.15 3.08 2ft3A1 PHE 239 HB3 -0.03 0.12 0.18 -0.04 3.06 3.28 2ft3A1 PHE 239 HD2 -0.03 0.10 0.01 -0.04 7.28 7.32 2ft3A1 PHE 239 HE2 -0.03 0.05 0.02 -0.04 7.38 7.37 2ft3A1 PHE 239 HZ -0.03 -0.08 -0.04 -0.04 7.32 7.13 2ft3A1 LEU 240 H 0.00 0.16 -1.20 -0.55 8.37 6.79 2ft3A1 LEU 240 HA 0.07 0.21 0.67 -0.75 4.35 4.54 2ft3A1 LEU 240 HB2 0.02 0.12 -0.08 -0.04 1.64 1.66 2ft3A1 LEU 240 HB3 0.03 -0.11 0.10 -0.04 1.64 1.61 2ft3A1 LEU 240 HG 0.07 0.08 -0.09 -0.04 1.64 1.66 2ft3A1 LEU 240 HD13 0.13 0.02 -0.39 -0.04 0.93 0.65 2ft3A1 LEU 240 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 2ft3A1 PRO 241 HA -0.03 0.01 0.37 -0.51 4.44 4.27 2ft3A1 PRO 241 HB2 -0.00 0.04 0.05 -0.04 2.28 2.32 2ft3A1 PRO 241 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.01 2ft3A1 PRO 241 HG2 0.03 0.15 0.06 -0.04 2.03 2.24 2ft3A1 PRO 241 HG3 0.01 -0.04 0.05 -0.04 2.03 2.00 2ft3A1 PRO 241 HD2 0.06 0.63 -0.92 -0.04 3.68 3.41 2ft3A1 PRO 241 HD3 0.01 0.21 -0.14 -0.04 3.65 3.69 2ft3A1 THR 242 H -0.00 0.08 -0.45 -0.55 8.28 7.37 2ft3A1 THR 242 HA -0.09 0.15 0.66 -0.75 4.39 4.37 2ft3A1 THR 242 HB -0.22 -0.04 0.07 -0.04 4.32 4.10 2ft3A1 THR 242 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 2ft3A1 LEU 243 H -0.02 0.50 -0.12 -0.55 8.37 8.18 2ft3A1 LEU 243 HA -0.02 0.18 0.40 -0.75 4.35 4.16 2ft3A1 LEU 243 HB2 0.01 -0.01 0.04 -0.04 1.64 1.63 2ft3A1 LEU 243 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2ft3A1 LEU 243 HG -0.00 -0.08 -0.40 -0.04 1.64 1.11 2ft3A1 LEU 243 HD13 -0.01 0.03 -0.28 -0.04 0.93 0.63 2ft3A1 LEU 243 HD23 0.01 -0.04 -0.13 -0.04 0.89 0.69 2ft3A1 ARG 244 H -0.05 0.73 0.45 -0.55 8.46 9.04 2ft3A1 ARG 244 HA -0.08 0.41 1.06 -0.75 4.34 4.97 2ft3A1 ARG 244 HB2 -0.10 -0.05 0.19 -0.04 1.90 1.90 2ft3A1 ARG 244 HB3 -0.07 -0.15 -0.00 -0.04 1.80 1.53 2ft3A1 ARG 244 HG2 -0.14 0.06 0.10 -0.04 1.67 1.64 2ft3A1 ARG 244 HG3 -0.26 0.30 0.01 -0.04 1.67 1.67 2ft3A1 ARG 244 HD2 -0.24 -0.02 0.03 -0.04 3.22 2.95 2ft3A1 ARG 244 HD3 -0.45 -0.02 0.06 -0.04 3.22 2.77 2ft3A1 GLU 245 H -0.02 0.40 0.26 -0.55 8.60 8.69 2ft3A1 GLU 245 HA 0.01 0.21 0.94 -0.75 4.29 4.69 2ft3A1 GLU 245 HB2 -0.08 -0.12 0.17 -0.04 2.09 2.02 2ft3A1 GLU 245 HB3 -0.09 -0.05 -0.01 -0.04 1.99 1.80 2ft3A1 GLU 245 HG2 -0.02 0.14 -0.15 -0.04 2.34 2.27 2ft3A1 GLU 245 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.19 2ft3A1 LEU 246 H 0.07 0.63 0.25 -0.55 8.37 8.77 2ft3A1 LEU 246 HA 0.01 0.25 1.05 -0.75 4.35 4.90 2ft3A1 LEU 246 HB2 0.03 0.11 -0.13 -0.04 1.64 1.61 2ft3A1 LEU 246 HB3 0.07 -0.03 0.09 -0.04 1.64 1.73 2ft3A1 LEU 246 HG 0.05 -0.14 -0.43 -0.04 1.64 1.09 2ft3A1 LEU 246 HD13 0.01 0.07 -0.05 -0.04 0.93 0.92 2ft3A1 LEU 246 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 2ft3A1 HIS 247 H 0.06 0.28 0.11 -0.55 8.41 8.32 2ft3A1 HIS 247 HA 0.06 0.08 0.98 -0.75 4.63 4.99 2ft3A1 HIS 247 HB2 -0.01 -0.08 0.32 -0.04 3.26 3.46 2ft3A1 HIS 247 HB3 0.07 -0.07 0.12 -0.04 3.20 3.27 2ft3A1 HIS 247 HD2 -0.27 0.02 -0.40 -0.04 6.97 6.27 2ft3A1 HIS 247 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 2ft3A1 LEU 248 H 0.01 0.65 0.34 -0.55 8.37 8.82 2ft3A1 LEU 248 HA 0.01 0.08 0.71 -0.75 4.35 4.39 2ft3A1 LEU 248 HB2 0.02 0.00 -0.17 -0.04 1.64 1.45 2ft3A1 LEU 248 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2ft3A1 LEU 248 HG -0.02 -0.05 0.05 -0.04 1.64 1.58 2ft3A1 LEU 248 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2ft3A1 LEU 248 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2ft3A1 ASP 249 H -0.09 -0.08 0.02 -0.55 8.40 7.70 2ft3A1 ASP 249 HA -0.27 0.22 0.33 -0.75 4.63 4.16 2ft3A1 ASP 249 HB2 -0.78 0.22 -0.08 -0.04 2.71 2.03 2ft3A1 ASP 249 HB3 -0.80 -0.10 -0.15 -0.04 2.70 1.60 2ft3A1 ASN 250 H -0.20 0.52 0.12 -0.55 8.53 8.43 2ft3A1 ASN 250 HA -0.15 0.34 0.53 -0.75 4.76 4.73 2ft3A1 ASN 250 HB2 -0.45 -0.25 0.31 -0.04 2.88 2.44 2ft3A1 ASN 250 HB3 -0.47 0.06 0.43 -0.04 2.79 2.77 2ft3A1 ASN 250 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.98 2ft3A1 ASN 250 HD22 -0.07 0.06 0.06 -0.04 7.74 7.74 2ft3A1 ASN 251 H -0.10 0.15 0.05 -0.55 8.53 8.08 2ft3A1 ASN 251 HA -0.05 0.47 0.81 -0.75 4.76 5.23 2ft3A1 ASN 251 HB2 -0.06 0.04 0.02 -0.04 2.88 2.83 2ft3A1 ASN 251 HB3 -0.04 -0.09 0.21 -0.04 2.79 2.83 2ft3A1 ASN 251 HD21 -0.04 0.06 -0.37 -0.04 7.03 6.64 2ft3A1 ASN 251 HD22 -0.09 -0.16 -1.25 -0.04 7.74 6.21 2ft3A1 LYS 252 H -0.03 0.54 0.12 -0.55 8.42 8.49 2ft3A1 LYS 252 HA -0.03 0.17 0.78 -0.75 4.32 4.49 2ft3A1 LYS 252 HB2 -0.01 0.10 -0.32 -0.04 1.87 1.60 2ft3A1 LYS 252 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.82 2ft3A1 LYS 252 HG2 -0.02 0.00 -0.45 -0.04 1.46 0.96 2ft3A1 LYS 252 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.32 2ft3A1 LYS 252 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 2ft3A1 LYS 252 HD3 -0.01 0.09 0.01 -0.04 1.68 1.72 2ft3A1 LYS 252 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 2ft3A1 LYS 252 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 2ft3A1 LEU 253 H -0.04 -0.06 -0.02 -0.55 8.37 7.71 2ft3A1 LEU 253 HA -0.03 0.17 0.40 -0.75 4.35 4.14 2ft3A1 LEU 253 HB2 -0.05 -0.10 0.00 -0.04 1.64 1.45 2ft3A1 LEU 253 HB3 -0.04 0.02 0.02 -0.04 1.64 1.59 2ft3A1 LEU 253 HG -0.05 -0.00 0.05 -0.04 1.64 1.60 2ft3A1 LEU 253 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 2ft3A1 LEU 253 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.69 2ft3A1 SER 254 H -0.03 0.01 0.25 -0.55 8.46 8.14 2ft3A1 SER 254 HA -0.03 0.48 0.73 -0.75 4.49 4.92 2ft3A1 SER 254 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 2ft3A1 SER 254 HB3 -0.02 0.13 0.01 -0.04 3.93 4.01 2ft3A1 ARG 255 H -0.04 0.11 0.21 -0.55 8.46 8.19 2ft3A1 ARG 255 HA -0.05 0.15 0.60 -0.75 4.34 4.28 2ft3A1 ARG 255 HB2 -0.06 0.02 0.12 -0.04 1.90 1.94 2ft3A1 ARG 255 HB3 -0.04 0.07 0.06 -0.04 1.80 1.85 2ft3A1 ARG 255 HG2 -0.04 -0.05 -0.08 -0.04 1.67 1.47 2ft3A1 ARG 255 HG3 -0.05 -0.01 -0.03 -0.04 1.67 1.54 2ft3A1 ARG 255 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 2ft3A1 ARG 255 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2ft3A1 VAL 256 H -0.11 0.18 0.14 -0.55 8.24 7.91 2ft3A1 VAL 256 HA -0.07 0.07 0.46 -0.75 4.13 3.83 2ft3A1 VAL 256 HB -0.31 -0.09 0.14 -0.04 2.12 1.82 2ft3A1 VAL 256 HG13 -0.36 0.05 -0.10 -0.04 0.97 0.53 2ft3A1 VAL 256 HG23 -0.15 0.01 0.00 -0.04 0.95 0.77 2ft3A1 PRO 257 HA -0.04 0.01 0.29 -0.51 4.44 4.19 2ft3A1 PRO 257 HB2 -0.01 0.02 -0.13 -0.04 2.28 2.12 2ft3A1 PRO 257 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 2ft3A1 PRO 257 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2ft3A1 PRO 257 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2ft3A1 PRO 257 HD2 -0.02 0.07 0.19 -0.04 3.68 3.89 2ft3A1 PRO 257 HD3 -0.03 0.12 0.22 -0.04 3.65 3.92 2ft3A1 ALA 258 H -0.04 0.15 0.16 -0.55 8.40 8.12 2ft3A1 ALA 258 HA -0.06 0.14 0.44 -0.75 4.34 4.11 2ft3A1 ALA 258 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.46 2ft3A1 GLY 259 H -0.04 0.24 0.21 -0.55 8.43 8.30 2ft3A1 GLY 259 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.72 2ft3A1 GLY 259 HA3 -0.04 0.15 0.84 -0.51 4.01 4.45 2ft3A1 LEU 260 H -0.00 0.28 0.04 -0.55 8.37 8.14 2ft3A1 LEU 260 HA 0.08 0.03 0.26 -0.75 4.35 3.97 2ft3A1 LEU 260 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 2ft3A1 LEU 260 HB3 0.26 0.05 -0.02 -0.04 1.64 1.89 2ft3A1 LEU 260 HG 0.03 0.18 0.04 -0.04 1.64 1.85 2ft3A1 LEU 260 HD13 0.25 -0.00 0.00 -0.04 0.93 1.13 2ft3A1 LEU 260 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.88 2ft3A1 PRO 261 HA 0.11 0.32 0.46 -0.51 4.44 4.82 2ft3A1 PRO 261 HB2 0.01 -0.11 -0.16 -0.04 2.28 1.98 2ft3A1 PRO 261 HB3 0.06 -0.05 -0.51 -0.04 2.02 1.48 2ft3A1 PRO 261 HG2 -0.01 0.01 -0.10 -0.04 2.03 1.89 2ft3A1 PRO 261 HG3 0.04 0.06 -0.60 -0.04 2.03 1.48 2ft3A1 PRO 261 HD2 -0.01 -0.21 -0.18 -0.04 3.68 3.24 2ft3A1 PRO 261 HD3 0.00 0.24 -0.15 -0.04 3.65 3.70 2ft3A1 ASP 262 H -0.01 0.21 -0.31 -0.55 8.40 7.74 2ft3A1 ASP 262 HA -0.03 0.05 0.39 -0.75 4.63 4.28 2ft3A1 ASP 262 HB2 -0.04 0.12 0.08 -0.04 2.71 2.82 2ft3A1 ASP 262 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.68 2ft3A1 LEU 263 H -0.01 0.37 -0.49 -0.55 8.37 7.69 2ft3A1 LEU 263 HA -0.05 0.07 0.55 -0.75 4.35 4.18 2ft3A1 LEU 263 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 2ft3A1 LEU 263 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 2ft3A1 LEU 263 HG -0.01 -0.01 -0.20 -0.04 1.64 1.37 2ft3A1 LEU 263 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2ft3A1 LEU 263 HD23 -0.04 0.14 -0.15 -0.04 0.89 0.80 2ft3A1 LYS 264 H -0.07 0.22 0.23 -0.55 8.42 8.25 2ft3A1 LYS 264 HA -0.11 -0.06 0.01 -0.75 4.32 3.40 2ft3A1 LYS 264 HB2 -0.08 0.03 0.15 -0.04 1.87 1.93 2ft3A1 LYS 264 HB3 -0.10 0.28 0.11 -0.04 1.79 2.04 2ft3A1 LYS 264 HG2 -0.08 -0.09 0.03 -0.04 1.46 1.29 2ft3A1 LYS 264 HG3 -0.09 -0.12 -0.07 -0.04 1.46 1.13 2ft3A1 LYS 264 HD2 -0.07 0.37 0.18 -0.04 1.69 2.13 2ft3A1 LYS 264 HD3 -0.06 0.00 0.17 -0.04 1.68 1.75 2ft3A1 LYS 264 HE2 -0.06 -0.08 0.05 -0.04 2.99 2.86 2ft3A1 LYS 264 HE3 -0.06 -0.09 0.05 -0.04 2.99 2.84 2ft3A1 LEU 265 H -0.10 0.13 -0.42 -0.55 8.37 7.44 2ft3A1 LEU 265 HA -0.14 0.21 1.08 -0.75 4.35 4.74 2ft3A1 LEU 265 HB2 -0.12 0.04 -0.05 -0.04 1.64 1.47 2ft3A1 LEU 265 HB3 -0.13 -0.03 0.11 -0.04 1.64 1.54 2ft3A1 LEU 265 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 2ft3A1 LEU 265 HD13 -0.10 0.05 -0.34 -0.04 0.93 0.49 2ft3A1 LEU 265 HD23 -0.14 -0.03 -0.02 -0.04 0.89 0.66 2ft3A1 LEU 266 H -0.12 0.51 0.06 -0.55 8.37 8.28 2ft3A1 LEU 266 HA -0.04 0.09 0.47 -0.75 4.35 4.10 2ft3A1 LEU 266 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 2ft3A1 LEU 266 HB3 -0.06 -0.00 0.10 -0.04 1.64 1.63 2ft3A1 LEU 266 HG 0.13 -0.16 -0.33 -0.04 1.64 1.24 2ft3A1 LEU 266 HD13 0.03 0.02 -0.27 -0.04 0.93 0.67 2ft3A1 LEU 266 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.98 2ft3A1 GLN 267 H -0.03 0.63 0.41 -0.55 8.47 8.93 2ft3A1 GLN 267 HA -0.09 0.20 0.82 -0.75 4.36 4.54 2ft3A1 GLN 267 HB2 -0.02 0.10 0.15 -0.04 2.15 2.33 2ft3A1 GLN 267 HB3 0.01 -0.16 0.11 -0.04 2.02 1.94 2ft3A1 GLN 267 HG2 -0.06 0.11 -0.09 -0.04 2.40 2.32 2ft3A1 GLN 267 HG3 -0.10 0.17 -0.37 -0.04 2.39 2.04 2ft3A1 GLN 267 HE21 -0.06 -0.10 0.02 -0.04 6.97 6.79 2ft3A1 GLN 267 HE22 -0.09 0.24 0.04 -0.04 7.69 7.83 2ft3A1 VAL 268 H 0.07 0.30 0.15 -0.55 8.24 8.21 2ft3A1 VAL 268 HA 0.16 0.21 0.63 -0.75 4.13 4.37 2ft3A1 VAL 268 HB 0.07 0.07 0.13 -0.04 2.12 2.35 2ft3A1 VAL 268 HG13 0.01 -0.04 0.02 -0.04 0.97 0.93 2ft3A1 VAL 268 HG23 -0.03 -0.02 -0.16 -0.04 0.95 0.69 2ft3A1 VAL 269 H 0.14 0.27 0.19 -0.55 8.24 8.28 2ft3A1 VAL 269 HA 0.12 0.16 1.08 -0.75 4.13 4.72 2ft3A1 VAL 269 HB 0.18 0.04 0.06 -0.04 2.12 2.36 2ft3A1 VAL 269 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2ft3A1 VAL 269 HG23 0.09 -0.02 0.01 -0.04 0.95 0.99 2ft3A1 TYR 270 H 0.13 0.72 0.38 -0.55 8.29 8.97 2ft3A1 TYR 270 HA -0.15 0.06 1.04 -0.75 4.56 4.76 2ft3A1 TYR 270 HB2 -0.28 0.01 0.23 -0.04 3.06 2.98 2ft3A1 TYR 270 HB3 -0.41 -0.10 0.11 -0.04 2.98 2.54 2ft3A1 TYR 270 HD2 -0.32 0.12 -0.20 -0.04 7.15 6.71 2ft3A1 TYR 270 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 2ft3A1 LEU 271 H -0.22 0.26 0.10 -0.55 8.37 7.96 2ft3A1 LEU 271 HA -0.22 0.18 0.80 -0.75 4.35 4.35 2ft3A1 LEU 271 HB2 -0.10 0.25 0.05 -0.04 1.64 1.80 2ft3A1 LEU 271 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.50 2ft3A1 LEU 271 HG 0.02 -0.04 -0.24 -0.04 1.64 1.34 2ft3A1 LEU 271 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 2ft3A1 LEU 271 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2ft3A1 HIS 272 H -0.58 -0.10 -0.17 -0.55 8.41 7.01 2ft3A1 HIS 272 HA -0.51 0.25 0.11 -0.75 4.63 3.72 2ft3A1 HIS 272 HB2 -1.49 0.14 -0.02 -0.04 3.26 1.85 2ft3A1 HIS 272 HB3 -1.69 -0.19 0.00 -0.04 3.20 1.28 2ft3A1 HIS 272 HD2 -0.16 0.07 -0.33 -0.04 6.97 6.51 2ft3A1 HIS 272 HE1 -0.45 0.02 -0.05 -0.04 7.75 7.23 2ft3A1 THR 273 H -0.18 0.44 0.23 -0.55 8.28 8.23 2ft3A1 THR 273 HA -0.04 0.35 0.55 -0.75 4.39 4.50 2ft3A1 THR 273 HB 0.05 -0.09 -0.02 -0.04 4.32 4.22 2ft3A1 THR 273 HG23 -0.04 -0.01 0.24 -0.04 1.22 1.37 2ft3A1 ASN 274 H -0.10 0.14 -0.09 -0.55 8.53 7.92 2ft3A1 ASN 274 HA -0.07 0.25 0.90 -0.75 4.76 5.09 2ft3A1 ASN 274 HB2 -0.10 0.20 0.06 -0.04 2.88 3.00 2ft3A1 ASN 274 HB3 -0.07 -0.27 0.12 -0.04 2.79 2.53 2ft3A1 ASN 274 HD21 -0.15 0.09 0.05 -0.04 7.03 6.99 2ft3A1 ASN 274 HD22 -0.18 0.78 -0.07 -0.04 7.74 8.24 2ft3A1 ASN 275 H -0.05 0.23 -0.05 -0.55 8.53 8.12 2ft3A1 ASN 275 HA -0.03 0.16 0.83 -0.75 4.76 4.96 2ft3A1 ASN 275 HB2 -0.02 -0.06 -0.13 -0.04 2.88 2.63 2ft3A1 ASN 275 HB3 -0.02 0.23 0.14 -0.04 2.79 3.09 2ft3A1 ASN 275 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 2ft3A1 ASN 275 HD22 -0.02 0.02 0.08 -0.04 7.74 7.79 2ft3A1 ILE 276 H -0.05 0.00 -0.24 -0.55 8.25 7.42 2ft3A1 ILE 276 HA -0.04 0.15 0.39 -0.75 4.18 3.92 2ft3A1 ILE 276 HB -0.04 0.04 -0.14 -0.04 1.89 1.71 2ft3A1 ILE 276 HG12 -0.05 -0.07 -0.41 -0.04 1.49 0.91 2ft3A1 ILE 276 HG13 -0.06 -0.07 -0.13 -0.04 1.21 0.91 2ft3A1 ILE 276 HG23 -0.05 -0.03 -0.27 -0.04 0.93 0.55 2ft3A1 ILE 276 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.62 2ft3A1 THR 277 H -0.03 0.20 0.29 -0.55 8.28 8.19 2ft3A1 THR 277 HA -0.03 0.70 0.85 -0.75 4.39 5.15 2ft3A1 THR 277 HB -0.02 0.04 0.09 -0.04 4.32 4.38 2ft3A1 THR 277 HG23 -0.03 0.02 0.25 -0.04 1.22 1.43 2ft3A1 LYS 278 H -0.04 0.12 0.24 -0.55 8.42 8.18 2ft3A1 LYS 278 HA -0.04 0.18 0.83 -0.75 4.32 4.54 2ft3A1 LYS 278 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.84 2ft3A1 LYS 278 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 2ft3A1 LYS 278 HG2 -0.05 -0.09 -0.29 -0.04 1.46 0.98 2ft3A1 LYS 278 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 2ft3A1 LYS 278 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 2ft3A1 LYS 278 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 2ft3A1 LYS 278 HE2 -0.04 0.04 0.02 -0.04 2.99 2.96 2ft3A1 LYS 278 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.77 2ft3A1 VAL 279 H -0.04 0.22 -0.01 -0.55 8.24 7.86 2ft3A1 VAL 279 HA -0.10 0.13 0.97 -0.75 4.13 4.38 2ft3A1 VAL 279 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 2ft3A1 VAL 279 HG13 -0.07 0.04 -0.11 -0.04 0.97 0.79 2ft3A1 VAL 279 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 2ft3A1 GLY 280 H -0.10 0.12 -0.04 -0.55 8.43 7.86 2ft3A1 GLY 280 HA2 -0.06 0.02 0.37 -0.51 4.01 3.83 2ft3A1 GLY 280 HA3 -0.09 0.02 0.27 -0.51 4.01 3.69 2ft3A1 VAL 281 H -0.05 0.10 0.16 -0.55 8.24 7.90 2ft3A1 VAL 281 HA -0.07 0.16 0.47 -0.75 4.13 3.95 2ft3A1 VAL 281 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 2ft3A1 VAL 281 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 2ft3A1 VAL 281 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.95 2ft3A1 ASN 282 H -0.06 -0.00 -0.30 -0.55 8.53 7.62 2ft3A1 ASN 282 HA -0.00 0.31 0.81 -0.75 4.76 5.13 2ft3A1 ASN 282 HB2 -0.03 -0.07 0.04 -0.04 2.88 2.78 2ft3A1 ASN 282 HB3 -0.01 0.05 0.12 -0.04 2.79 2.91 2ft3A1 ASN 282 HD21 0.01 0.03 -0.07 -0.04 7.03 6.95 2ft3A1 ASN 282 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.62 2ft3A1 ASP 283 H -0.15 0.35 -0.50 -0.55 8.40 7.56 2ft3A1 ASP 283 HA -0.23 0.05 0.42 -0.75 4.63 4.12 2ft3A1 ASP 283 HB2 -0.44 0.26 -0.05 -0.04 2.71 2.44 2ft3A1 ASP 283 HB3 -0.82 -0.01 0.02 -0.04 2.70 1.85 2ft3A1 PHE 284 H 0.02 0.07 -0.27 -0.55 8.34 7.61 2ft3A1 PHE 284 HA 0.08 0.13 0.70 -0.75 4.62 4.79 2ft3A1 PHE 284 HB2 0.03 0.06 0.06 -0.04 3.15 3.25 2ft3A1 PHE 284 HB3 -0.29 -0.00 -0.07 -0.04 3.06 2.66 2ft3A1 PHE 284 HD2 -0.08 0.06 -0.09 -0.04 7.28 7.13 2ft3A1 PHE 284 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 2ft3A1 PHE 284 HZ -0.08 -0.03 -0.10 -0.04 7.32 7.06 2ft3A1 CYS 285 H 0.25 0.11 0.14 -0.55 8.50 8.45 2ft3A1 CYS 285 HA 0.25 0.16 0.53 -0.75 4.58 4.77 2ft3A1 CYS 285 HB2 0.15 0.04 0.07 -0.04 2.97 3.18 2ft3A1 CYS 285 HB3 0.18 0.07 0.10 -0.04 2.97 3.28 2ft3A1 PRO 286 HA 0.04 0.09 0.52 -0.51 4.44 4.59 2ft3A1 PRO 286 HB2 0.02 -0.06 -0.14 -0.04 2.28 2.06 2ft3A1 PRO 286 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 2ft3A1 PRO 286 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2ft3A1 PRO 286 HG3 0.04 0.30 0.08 -0.04 2.03 2.40 2ft3A1 PRO 286 HD2 0.10 0.03 0.11 -0.04 3.68 3.88 2ft3A1 PRO 286 HD3 0.12 0.15 0.25 -0.04 3.65 4.13 2ft3A1 VAL 287 H 0.02 0.09 0.07 -0.55 8.24 7.87 2ft3A1 VAL 287 HA 0.04 0.11 0.35 -0.75 4.13 3.87 2ft3A1 VAL 287 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2ft3A1 VAL 287 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2ft3A1 VAL 287 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 2ft3A1 GLY 288 H 0.03 0.08 -0.11 -0.55 8.43 7.88 2ft3A1 GLY 288 HA2 0.08 0.18 0.86 -0.51 4.01 4.61 2ft3A1 GLY 288 HA3 0.05 -0.01 0.28 -0.51 4.01 3.82 2ft3A1 PHE 289 H 0.21 0.19 0.02 -0.55 8.34 8.20 2ft3A1 PHE 289 HA 0.02 -0.04 0.24 -0.75 4.62 4.08 2ft3A1 PHE 289 HB2 0.04 0.02 0.09 -0.04 3.15 3.26 2ft3A1 PHE 289 HB3 0.02 -0.04 0.06 -0.04 3.06 3.06 2ft3A1 PHE 289 HD2 0.05 -0.04 -0.08 -0.04 7.28 7.17 2ft3A1 PHE 289 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.34 2ft3A1 PHE 289 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.28 2ft3A1 GLY 290 H -0.53 0.05 0.01 -0.55 8.43 7.41 2ft3A1 GLY 290 HA2 -0.34 0.22 0.84 -0.51 4.01 4.22 2ft3A1 GLY 290 HA3 -0.29 -0.07 0.38 -0.51 4.01 3.52 2ft3A1 VAL 291 H -0.29 -0.04 0.25 -0.55 8.24 7.61 2ft3A1 VAL 291 HA -0.31 0.12 0.37 -0.75 4.13 3.55 2ft3A1 VAL 291 HB -0.35 0.40 0.64 -0.04 2.12 2.76 2ft3A1 VAL 291 HG13 -0.15 -0.05 -0.30 -0.04 0.97 0.43 2ft3A1 VAL 291 HG23 -0.07 -0.01 0.06 -0.04 0.95 0.89 2ft3A1 LYS 292 H -0.18 0.05 0.20 -0.55 8.42 7.94 2ft3A1 LYS 292 HA -0.11 0.09 0.53 -0.75 4.32 4.08 2ft3A1 LYS 292 HB2 -0.11 0.09 -0.09 -0.04 1.87 1.72 2ft3A1 LYS 292 HB3 -0.09 0.02 0.14 -0.04 1.79 1.83 2ft3A1 LYS 292 HG2 -0.09 0.05 0.05 -0.04 1.46 1.43 2ft3A1 LYS 292 HG3 -0.11 -0.01 0.10 -0.04 1.46 1.39 2ft3A1 LYS 292 HD2 -0.19 -0.60 0.23 -0.04 1.69 1.09 2ft3A1 LYS 292 HD3 -0.12 0.14 -0.00 -0.04 1.68 1.66 2ft3A1 LYS 292 HE2 -0.15 -0.00 0.09 -0.04 2.99 2.88 2ft3A1 LYS 292 HE3 -0.13 0.08 0.03 -0.04 2.99 2.92 2ft3A1 ARG 293 H -0.23 -0.53 -0.40 -0.55 8.46 6.76 2ft3A1 ARG 293 HA -0.17 0.32 0.48 -0.75 4.34 4.21 2ft3A1 ARG 293 HB2 -0.18 -0.16 0.05 -0.04 1.90 1.57 2ft3A1 ARG 293 HB3 -0.26 -0.10 -0.03 -0.04 1.80 1.37 2ft3A1 ARG 293 HG2 -0.10 -0.12 -0.00 -0.04 1.67 1.41 2ft3A1 ARG 293 HG3 -0.20 0.18 0.04 -0.04 1.67 1.65 2ft3A1 ARG 293 HD2 -0.13 -0.00 -0.09 -0.04 3.22 2.96 2ft3A1 ARG 293 HD3 -0.07 0.03 0.00 -0.04 3.22 3.14 2ft3A1 ALA 294 H -0.25 0.31 0.16 -0.55 8.40 8.08 2ft3A1 ALA 294 HA -0.37 0.06 0.57 -0.75 4.34 3.84 2ft3A1 ALA 294 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.22 2ft3A1 TYR 295 H -0.18 0.07 0.11 -0.55 8.29 7.74 2ft3A1 TYR 295 HA -0.01 0.09 0.60 -0.75 4.56 4.48 2ft3A1 TYR 295 HB2 0.01 -0.14 0.06 -0.04 3.06 2.95 2ft3A1 TYR 295 HB3 0.05 0.25 0.01 -0.04 2.98 3.24 2ft3A1 TYR 295 HD2 0.05 0.03 0.05 -0.04 7.15 7.24 2ft3A1 TYR 295 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.83 2ft3A1 TYR 296 H 0.30 0.13 0.07 -0.55 8.29 8.24 2ft3A1 TYR 296 HA 0.04 0.16 0.37 -0.75 4.56 4.38 2ft3A1 TYR 296 HB2 -0.00 -0.10 -0.01 -0.04 3.06 2.90 2ft3A1 TYR 296 HB3 -0.04 -0.14 -0.08 -0.04 2.98 2.68 2ft3A1 TYR 296 HD2 0.05 -0.13 -0.21 -0.04 7.15 6.81 2ft3A1 TYR 296 HE2 0.12 -0.07 -0.27 -0.04 6.85 6.60 2ft3A1 ASN 297 H 0.16 0.72 0.48 -0.55 8.53 9.35 2ft3A1 ASN 297 HA 0.07 0.02 0.85 -0.75 4.76 4.94 2ft3A1 ASN 297 HB2 0.06 0.09 0.10 -0.04 2.88 3.09 2ft3A1 ASN 297 HB3 0.06 0.11 0.10 -0.04 2.79 3.02 2ft3A1 ASN 297 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 2ft3A1 ASN 297 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2ft3A1 GLY 298 H 0.12 0.08 0.23 -0.55 8.43 8.31 2ft3A1 GLY 298 HA2 0.03 0.22 0.60 -0.51 4.01 4.34 2ft3A1 GLY 298 HA3 0.12 -0.04 0.48 -0.51 4.01 4.06 2ft3A1 ILE 299 H -0.12 0.87 0.40 -0.55 8.25 8.85 2ft3A1 ILE 299 HA -0.13 0.35 1.02 -0.75 4.18 4.67 2ft3A1 ILE 299 HB -0.57 -0.01 0.04 -0.04 1.89 1.31 2ft3A1 ILE 299 HG12 -0.47 0.04 0.12 -0.04 1.49 1.14 2ft3A1 ILE 299 HG13 -0.37 -0.12 -0.46 -0.04 1.21 0.22 2ft3A1 ILE 299 HG23 -0.70 -0.01 -0.16 -0.04 0.93 0.02 2ft3A1 ILE 299 HD13 -1.47 0.01 -0.09 -0.04 0.88 -0.72 2ft3A1 SER 300 H -0.12 0.28 0.29 -0.55 8.46 8.36 2ft3A1 SER 300 HA -0.06 0.32 1.06 -0.75 4.49 5.05 2ft3A1 SER 300 HB2 -0.07 -0.00 0.14 -0.04 3.95 3.98 2ft3A1 SER 300 HB3 -0.38 0.09 0.11 -0.04 3.93 3.71 2ft3A1 LEU 301 H -0.18 -0.09 0.24 -0.55 8.37 7.79 2ft3A1 LEU 301 HA -0.23 0.06 0.41 -0.75 4.35 3.84 2ft3A1 LEU 301 HB2 -0.42 0.02 -0.70 -0.04 1.64 0.50 2ft3A1 LEU 301 HB3 -0.86 0.01 -0.16 -0.04 1.64 0.60 2ft3A1 LEU 301 HG -0.31 0.02 -0.13 -0.04 1.64 1.17 2ft3A1 LEU 301 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2ft3A1 LEU 301 HD23 -0.71 0.00 -0.19 -0.04 0.89 -0.05 2ft3A1 PHE 302 H 0.21 0.04 0.07 -0.55 8.34 8.11 2ft3A1 PHE 302 HA 0.23 0.09 0.40 -0.75 4.62 4.58 2ft3A1 PHE 302 HB2 0.03 0.03 0.06 -0.04 3.15 3.23 2ft3A1 PHE 302 HB3 0.09 -0.06 -0.02 -0.04 3.06 3.03 2ft3A1 PHE 302 HD2 -0.03 0.05 -0.24 -0.04 7.28 7.02 2ft3A1 PHE 302 HE2 -0.23 0.05 -0.03 -0.04 7.38 7.12 2ft3A1 PHE 302 HZ -0.91 0.04 -0.04 -0.04 7.32 6.37 2ft3A1 ASN 303 H 0.21 0.11 0.19 -0.55 8.53 8.50 2ft3A1 ASN 303 HA 0.09 0.04 0.39 -0.75 4.76 4.53 2ft3A1 ASN 303 HB2 0.18 0.03 -0.30 -0.04 2.88 2.75 2ft3A1 ASN 303 HB3 0.06 0.01 0.35 -0.04 2.79 3.17 2ft3A1 ASN 303 HD21 0.14 0.02 -0.01 -0.04 7.03 7.14 2ft3A1 ASN 303 HD22 0.40 -0.02 -0.07 -0.04 7.74 8.01 2ft3A1 ASN 304 H 0.06 0.15 0.07 -0.55 8.53 8.26 2ft3A1 ASN 304 HA -0.01 0.23 0.51 -0.75 4.76 4.73 2ft3A1 ASN 304 HB2 0.02 0.15 -0.08 -0.04 2.88 2.92 2ft3A1 ASN 304 HB3 -0.01 0.30 -0.25 -0.04 2.79 2.79 2ft3A1 ASN 304 HD21 -0.14 0.12 -0.15 -0.04 7.03 6.82 2ft3A1 ASN 304 HD22 -0.12 0.39 -0.33 -0.04 7.74 7.64 2ft3A1 PRO 305 HA -0.02 -0.08 0.34 -0.51 4.44 4.17 2ft3A1 PRO 305 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.33 2ft3A1 PRO 305 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.00 2ft3A1 PRO 305 HG2 -0.02 0.10 -0.19 -0.04 2.03 1.88 2ft3A1 PRO 305 HG3 -0.01 0.00 0.00 -0.04 2.03 1.98 2ft3A1 PRO 305 HD2 -0.02 0.12 -0.05 -0.04 3.68 3.69 2ft3A1 PRO 305 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85 2ft3A1 VAL 306 H -0.07 0.16 0.15 -0.55 8.24 7.94 2ft3A1 VAL 306 HA -0.13 0.00 0.41 -0.75 4.13 3.66 2ft3A1 VAL 306 HB -0.03 0.42 0.14 -0.04 2.12 2.60 2ft3A1 VAL 306 HG13 0.04 -0.03 -0.68 -0.04 0.97 0.26 2ft3A1 VAL 306 HG23 0.02 -0.06 -0.23 -0.04 0.95 0.64 2ft3A1 PRO 307 HA -0.55 0.12 0.49 -0.51 4.44 3.99 2ft3A1 PRO 307 HB2 -3.37 -0.13 0.01 -0.04 2.28 -1.25 2ft3A1 PRO 307 HB3 -1.48 0.07 0.11 -0.04 2.02 0.68 2ft3A1 PRO 307 HG2 -1.36 -0.12 -0.06 -0.04 2.03 0.45 2ft3A1 PRO 307 HG3 -0.97 0.09 0.02 -0.04 2.03 1.14 2ft3A1 PRO 307 HD2 -0.32 0.18 0.18 -0.04 3.68 3.68 2ft3A1 PRO 307 HD3 -0.31 0.16 0.15 -0.04 3.65 3.61 2ft3A1 TYR 308 H -0.67 0.13 0.17 -0.55 8.29 7.37 2ft3A1 TYR 308 HA -0.41 0.19 0.24 -0.75 4.56 3.82 2ft3A1 TYR 308 HB2 -0.12 0.06 0.06 -0.04 3.06 3.02 2ft3A1 TYR 308 HB3 -0.43 0.10 0.12 -0.04 2.98 2.73 2ft3A1 TYR 308 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 2ft3A1 TYR 308 HE2 0.21 0.01 0.01 -0.04 6.85 7.05 2ft3A1 TRP 309 H -0.76 0.02 -0.16 -0.55 7.97 6.53 2ft3A1 TRP 309 HA 0.04 0.16 0.36 -0.75 4.62 4.42 2ft3A1 TRP 309 HB2 -0.09 0.04 0.08 -0.04 3.23 3.22 2ft3A1 TRP 309 HB3 -0.34 -0.02 0.05 -0.04 3.23 2.88 2ft3A1 TRP 309 HD1 -0.08 0.04 -0.38 -0.04 7.22 6.75 2ft3A1 TRP 309 HE1 -0.09 0.03 -0.07 -0.04 10.20 10.03 2ft3A1 TRP 309 HE3 -1.75 -0.00 0.04 -0.04 7.59 5.84 2ft3A1 TRP 309 HZ2 -0.10 0.04 -0.00 -0.04 7.44 7.33 2ft3A1 TRP 309 HZ3 -0.35 0.02 0.04 -0.04 7.13 6.80 2ft3A1 TRP 309 HH2 -0.12 0.03 0.02 -0.04 7.19 7.08 2ft3A1 GLU 310 H -0.43 0.31 -0.52 -0.55 8.60 7.41 2ft3A1 GLU 310 HA 0.05 0.12 0.76 -0.75 4.29 4.47 2ft3A1 GLU 310 HB2 -0.35 -0.08 0.03 -0.04 2.09 1.65 2ft3A1 GLU 310 HB3 -0.16 0.13 -0.04 -0.04 1.99 1.88 2ft3A1 GLU 310 HG2 -0.06 0.06 0.04 -0.04 2.34 2.34 2ft3A1 GLU 310 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.33 2ft3A1 VAL 311 H 0.02 0.31 -0.24 -0.55 8.24 7.78 2ft3A1 VAL 311 HA -0.01 0.08 0.97 -0.75 4.13 4.43 2ft3A1 VAL 311 HB 0.03 -0.06 -0.10 -0.04 2.12 1.95 2ft3A1 VAL 311 HG13 0.34 0.01 0.04 -0.04 0.97 1.32 2ft3A1 VAL 311 HG23 -0.15 0.04 -0.08 -0.04 0.95 0.72 2ft3A1 GLN 312 H -0.00 0.16 0.05 -0.55 8.47 8.13 2ft3A1 GLN 312 HA 0.04 0.07 0.33 -0.75 4.36 4.04 2ft3A1 GLN 312 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2ft3A1 GLN 312 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2ft3A1 GLN 312 HG2 -0.00 -0.17 -0.06 -0.04 2.40 2.13 2ft3A1 GLN 312 HG3 0.02 0.05 0.09 -0.04 2.39 2.51 2ft3A1 GLN 312 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2ft3A1 GLN 312 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 2ft3A1 PRO 313 HA 0.03 0.18 0.45 -0.51 4.44 4.59 2ft3A1 PRO 313 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2ft3A1 PRO 313 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 2ft3A1 PRO 313 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 2ft3A1 PRO 313 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 2ft3A1 PRO 313 HD2 0.03 -0.00 0.21 -0.04 3.68 3.87 2ft3A1 PRO 313 HD3 0.05 0.14 0.23 -0.04 3.65 4.03 2ft3A1 ALA 314 H 0.01 0.12 -0.04 -0.55 8.40 7.95 2ft3A1 ALA 314 HA 0.03 0.07 0.33 -0.75 4.34 4.02 2ft3A1 ALA 314 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2ft3A1 THR 315 H -0.10 0.14 -1.11 -0.55 8.28 6.66 2ft3A1 THR 315 HA -0.07 0.19 0.42 -0.75 4.39 4.18 2ft3A1 THR 315 HB -0.42 0.33 0.02 -0.04 4.32 4.20 2ft3A1 THR 315 HG23 -0.37 -0.02 -0.14 -0.04 1.22 0.65 2ft3A1 PHE 316 H -0.11 0.52 -0.11 -0.55 8.34 8.10 2ft3A1 PHE 316 HA 0.05 0.12 0.85 -0.75 4.62 4.88 2ft3A1 PHE 316 HB2 0.03 0.06 0.13 -0.04 3.15 3.32 2ft3A1 PHE 316 HB3 -0.02 -0.05 0.10 -0.04 3.06 3.05 2ft3A1 PHE 316 HD2 -0.08 0.01 -0.07 -0.04 7.28 7.10 2ft3A1 PHE 316 HE2 -0.12 -0.00 -0.13 -0.04 7.38 7.09 2ft3A1 PHE 316 HZ -0.36 -0.02 -0.16 -0.04 7.32 6.74 2ft3A1 ARG 317 H 0.14 0.31 -0.29 -0.55 8.46 8.07 2ft3A1 ARG 317 HA 0.10 0.10 0.43 -0.75 4.34 4.22 2ft3A1 ARG 317 HB2 0.09 -0.02 0.02 -0.04 1.90 1.95 2ft3A1 ARG 317 HB3 0.07 -0.03 0.09 -0.04 1.80 1.89 2ft3A1 ARG 317 HG2 0.11 0.12 0.11 -0.04 1.67 1.97 2ft3A1 ARG 317 HG3 0.15 -0.06 0.03 -0.04 1.67 1.75 2ft3A1 ARG 317 HD2 0.08 -0.07 0.02 -0.04 3.22 3.21 2ft3A1 ARG 317 HD3 0.06 0.04 0.09 -0.04 3.22 3.37 2ft3A1 CYS 318 H 0.23 0.02 -0.12 -0.55 8.50 8.08 2ft3A1 CYS 318 HA 0.23 0.19 0.56 -0.75 4.58 4.80 2ft3A1 CYS 318 HB2 0.39 0.03 0.11 -0.04 2.97 3.46 2ft3A1 CYS 318 HB3 0.29 -0.03 0.04 -0.04 2.97 3.22 2ft3A1 VAL 319 H 0.19 0.09 -0.42 -0.55 8.24 7.55 2ft3A1 VAL 319 HA 0.20 0.13 0.66 -0.75 4.13 4.37 2ft3A1 VAL 319 HB 0.01 -0.11 -0.04 -0.04 2.12 1.94 2ft3A1 VAL 319 HG13 0.06 0.05 -0.14 -0.04 0.97 0.89 2ft3A1 VAL 319 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.75 2ft3A1 THR 320 H 0.04 0.11 0.09 -0.55 8.28 7.97 2ft3A1 THR 320 HA -0.08 0.23 0.77 -0.75 4.39 4.56 2ft3A1 THR 320 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 2ft3A1 THR 320 HG23 0.02 0.05 -0.12 -0.04 1.22 1.13 2ft3A1 ASP 321 H 0.00 0.07 0.11 -0.55 8.40 8.03 2ft3A1 ASP 321 HA -0.01 0.16 0.62 -0.75 4.63 4.65 2ft3A1 ASP 321 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 2ft3A1 ASP 321 HB3 -0.00 -0.15 -0.08 -0.04 2.70 2.43 2ft3A1 ARG 322 H -0.00 0.11 0.15 -0.55 8.46 8.16 2ft3A1 ARG 322 HA 0.00 0.22 0.59 -0.75 4.34 4.39 2ft3A1 ARG 322 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2ft3A1 ARG 322 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.83 2ft3A1 ARG 322 HG2 0.03 0.07 0.06 -0.04 1.67 1.79 2ft3A1 ARG 322 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 2ft3A1 ARG 322 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2ft3A1 ARG 322 HD3 -0.00 -0.04 -0.20 -0.04 3.22 2.94 2ft3A1 LEU 323 H -0.01 0.06 0.08 -0.55 8.37 7.95 2ft3A1 LEU 323 HA -0.02 0.07 0.13 -0.75 4.35 3.78 2ft3A1 LEU 323 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.65 2ft3A1 LEU 323 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2ft3A1 LEU 323 HG -0.01 0.05 0.05 -0.04 1.64 1.69 2ft3A1 LEU 323 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2ft3A1 LEU 323 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.92 2ft3A1 ALA 324 H -0.02 0.03 -1.23 -0.55 8.40 6.63 2ft3A1 ALA 324 HA -0.00 0.12 0.50 -0.75 4.34 4.21 2ft3A1 ALA 324 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.22 2ft3A1 ILE 325 H -0.07 0.51 -0.37 -0.55 8.25 7.77 2ft3A1 ILE 325 HA -0.22 0.30 1.11 -0.75 4.18 4.61 2ft3A1 ILE 325 HB -0.13 -0.01 0.14 -0.04 1.89 1.86 2ft3A1 ILE 325 HG12 -0.50 -0.01 -0.29 -0.04 1.49 0.66 2ft3A1 ILE 325 HG13 -0.21 0.08 -0.17 -0.04 1.21 0.88 2ft3A1 ILE 325 HG23 -0.52 -0.03 -0.20 -0.04 0.93 0.15 2ft3A1 ILE 325 HD13 -0.83 -0.01 -0.05 -0.04 0.88 -0.05 2ft3A1 GLN 326 H -0.03 0.26 0.05 -0.55 8.47 8.21 2ft3A1 GLN 326 HA 0.05 -0.00 0.67 -0.75 4.36 4.32 2ft3A1 GLN 326 HB2 0.08 0.05 0.17 -0.04 2.15 2.41 2ft3A1 GLN 326 HB3 0.37 -0.14 0.11 -0.04 2.02 2.32 2ft3A1 GLN 326 HG2 -0.04 0.09 0.01 -0.04 2.40 2.42 2ft3A1 GLN 326 HG3 -0.10 -0.00 0.03 -0.04 2.39 2.27 2ft3A1 GLN 326 HE21 -0.12 -0.01 0.02 -0.04 6.97 6.82 2ft3A1 GLN 326 HE22 -0.07 0.07 -0.01 -0.04 7.69 7.64 2ft3A1 PHE 327 H 0.16 0.12 0.17 -0.55 8.34 8.23 2ft3A1 PHE 327 HA 0.14 -0.06 0.27 -0.75 4.62 4.21 2ft3A1 PHE 327 HB2 -0.01 0.14 -0.63 -0.04 3.15 2.61 2ft3A1 PHE 327 HB3 0.04 0.08 -0.11 -0.04 3.06 3.03 2ft3A1 PHE 327 HD2 0.17 -0.07 -0.11 -0.04 7.28 7.23 2ft3A1 PHE 327 HE2 0.09 0.11 -0.13 -0.04 7.38 7.41 2ft3A1 PHE 327 HZ 0.01 0.11 -0.23 -0.04 7.32 7.17