============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 31 0.840 -56.515 15.404 -16.856 -99.200 -91.000 HIS 33 0.900 -53.713 17.275 -11.029 -99.200 -91.000 TRP 34 1.040 -47.189 21.757 -11.731 -99.200 -91.000 TRP6 34 1.020 -44.913 21.246 -11.383 -99.200 -91.000 TYR 35 0.840 -51.278 20.089 -4.323 -99.200 -91.000 TYR 48 0.840 -57.923 23.448 -11.870 -99.200 -91.000 PHE 61 1.000 -47.462 31.348 -9.410 -99.200 -91.000 PHE 70 1.000 -47.351 16.239 -17.382 -99.200 -91.000 PHE 82 1.000 -38.978 31.367 1.060 -99.200 -91.000 TYR 85 0.840 -43.407 27.357 -6.235 -99.200 -91.000 TYR 86 0.840 -43.224 19.739 -2.043 -99.200 -91.000 PHE 88 1.000 -51.575 14.568 -5.812 -99.200 -91.000 TYR 93 0.840 -55.749 5.474 -5.651 -99.200 -91.000 PHE 95 1.000 -54.414 9.800 -5.440 -99.200 -91.000 PHE 97 1.000 -48.090 15.263 -2.554 -99.200 -91.000 PHE 115 1.000 -32.287 45.828 16.735 -99.200 -91.000 PHE 117 1.000 -33.284 41.704 22.419 -99.200 -91.000 PHE 138 1.000 -29.106 38.381 7.861 -99.200 -91.000 TYR 139 0.840 -30.438 38.042 -0.653 -99.200 -91.000 TRP 147 1.040 -22.440 34.966 20.894 -99.200 -91.000 TRP6 147 1.020 -23.576 36.672 22.066 -99.200 -91.000 TYR 172 0.840 -32.599 34.400 3.547 -99.200 -91.000 TYR 185 0.840 -24.762 37.173 32.602 -99.200 -91.000 HIS 188 0.900 -16.376 35.252 32.106 -99.200 -91.000 TYR 191 0.840 -21.253 38.205 29.278 -99.200 -91.000 HIS 197 0.900 -25.043 40.518 5.290 -99.200 -91.000 PHE 208 1.000 -24.947 42.300 28.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixtB1 ASP 1 HA -0.00 0.04 0.11 -0.75 4.63 4.02 3ixtB1 ASP 1 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 3ixtB1 ASP 1 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 3ixtB1 ILE 2 H -0.03 0.24 -0.04 -0.55 8.25 7.87 3ixtB1 ILE 2 HA -0.02 0.14 0.91 -0.75 4.18 4.46 3ixtB1 ILE 2 HB -0.08 0.04 0.05 -0.04 1.89 1.87 3ixtB1 ILE 2 HG12 -0.02 0.03 -0.22 -0.04 1.49 1.23 3ixtB1 ILE 2 HG13 -0.03 0.01 -0.25 -0.04 1.21 0.90 3ixtB1 ILE 2 HG23 -0.06 -0.04 -0.16 -0.04 0.93 0.62 3ixtB1 ILE 2 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.63 3ixtB1 GLN 3 H -0.01 0.13 0.18 -0.55 8.47 8.22 3ixtB1 GLN 3 HA -0.01 0.22 0.79 -0.75 4.36 4.60 3ixtB1 GLN 3 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 3ixtB1 GLN 3 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3ixtB1 GLN 3 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 3ixtB1 GLN 3 HG3 0.00 0.04 -0.17 -0.04 2.39 2.22 3ixtB1 GLN 3 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3ixtB1 GLN 3 HE22 0.01 0.03 -0.06 -0.04 7.69 7.62 3ixtB1 MET 4 H 0.01 0.27 0.14 -0.55 8.47 8.34 3ixtB1 MET 4 HA 0.00 0.22 0.87 -0.75 4.52 4.86 3ixtB1 MET 4 HB2 0.01 -0.09 -0.06 -0.04 2.15 1.98 3ixtB1 MET 4 HB3 -0.04 -0.03 -0.19 -0.04 2.03 1.72 3ixtB1 MET 4 HG2 -0.06 -0.03 -0.38 -0.04 2.63 2.13 3ixtB1 MET 4 HG3 -0.09 0.01 -0.67 -0.04 2.56 1.76 3ixtB1 MET 4 HE3 -0.19 -0.02 -0.28 -0.04 2.10 1.57 3ixtB1 THR 5 H 0.04 0.64 0.21 -0.55 8.28 8.62 3ixtB1 THR 5 HA 0.05 0.13 1.07 -0.75 4.39 4.89 3ixtB1 THR 5 HB 0.05 0.04 0.19 -0.04 4.32 4.56 3ixtB1 THR 5 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 3ixtB1 GLN 6 H 0.08 0.18 0.24 -0.55 8.47 8.41 3ixtB1 GLN 6 HA 0.14 0.37 1.08 -0.75 4.36 5.20 3ixtB1 GLN 6 HB2 0.12 -0.20 -0.02 -0.04 2.15 2.01 3ixtB1 GLN 6 HB3 0.11 0.06 0.03 -0.04 2.02 2.18 3ixtB1 GLN 6 HG2 0.18 0.15 -0.27 -0.04 2.40 2.41 3ixtB1 GLN 6 HG3 0.28 0.17 -0.06 -0.04 2.39 2.75 3ixtB1 GLN 6 HE21 0.43 0.04 -0.40 -0.04 6.97 7.01 3ixtB1 GLN 6 HE22 0.40 0.06 -0.23 -0.04 7.69 7.88 3ixtB1 SER 7 H 0.12 0.68 0.36 -0.55 8.46 9.08 3ixtB1 SER 7 HA 0.06 0.01 0.46 -0.75 4.49 4.27 3ixtB1 SER 7 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 3ixtB1 SER 7 HB3 0.06 0.01 -0.22 -0.04 3.93 3.73 3ixtB1 PRO 8 HA 0.04 0.03 0.46 -0.51 4.44 4.45 3ixtB1 PRO 8 HB2 0.03 0.33 0.11 -0.04 2.28 2.71 3ixtB1 PRO 8 HB3 0.03 -0.03 0.22 -0.04 2.02 2.19 3ixtB1 PRO 8 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 3ixtB1 PRO 8 HG3 0.02 0.00 0.15 -0.04 2.03 2.16 3ixtB1 PRO 8 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3ixtB1 PRO 8 HD3 0.01 0.23 0.61 -0.04 3.65 4.46 3ixtB1 SER 9 H 0.04 0.09 0.24 -0.55 8.46 8.28 3ixtB1 SER 9 HA 0.04 0.32 0.71 -0.75 4.49 4.82 3ixtB1 SER 9 HB2 0.04 0.03 0.13 -0.04 3.95 4.10 3ixtB1 SER 9 HB3 0.04 0.04 0.19 -0.04 3.93 4.17 3ixtB1 THR 10 H 0.03 0.08 0.06 -0.55 8.28 7.90 3ixtB1 THR 10 HA 0.04 0.22 0.95 -0.75 4.39 4.85 3ixtB1 THR 10 HB 0.04 -0.03 -0.05 -0.04 4.32 4.24 3ixtB1 THR 10 HG23 0.06 -0.02 0.10 -0.04 1.22 1.32 3ixtB1 LEU 11 H 0.06 0.38 0.29 -0.55 8.37 8.55 3ixtB1 LEU 11 HA 0.04 0.04 0.72 -0.75 4.35 4.39 3ixtB1 LEU 11 HB2 0.02 0.11 -0.42 -0.04 1.64 1.31 3ixtB1 LEU 11 HB3 0.03 0.03 -0.11 -0.04 1.64 1.55 3ixtB1 LEU 11 HG 0.01 -0.03 -0.24 -0.04 1.64 1.33 3ixtB1 LEU 11 HD13 0.01 -0.07 0.07 -0.04 0.93 0.90 3ixtB1 LEU 11 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.69 3ixtB1 SER 12 H 0.04 0.27 0.18 -0.55 8.46 8.40 3ixtB1 SER 12 HA 0.10 0.37 0.83 -0.75 4.49 5.03 3ixtB1 SER 12 HB2 0.09 -0.02 -0.12 -0.04 3.95 3.86 3ixtB1 SER 12 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 3ixtB1 ALA 13 H 0.06 0.56 0.31 -0.55 8.40 8.78 3ixtB1 ALA 13 HA 0.02 0.12 0.79 -0.75 4.34 4.51 3ixtB1 ALA 13 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30 3ixtB1 SER 14 H 0.00 0.12 0.14 -0.55 8.46 8.18 3ixtB1 SER 14 HA -0.02 0.33 0.64 -0.75 4.49 4.70 3ixtB1 SER 14 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 3ixtB1 SER 14 HB3 -0.02 0.09 0.05 -0.04 3.93 4.01 3ixtB1 VAL 15 H -0.04 0.22 0.14 -0.55 8.24 8.02 3ixtB1 VAL 15 HA -0.03 0.16 0.36 -0.75 4.13 3.87 3ixtB1 VAL 15 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 3ixtB1 VAL 15 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 3ixtB1 VAL 15 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 3ixtB1 GLY 16 H -0.04 0.46 0.18 -0.55 8.43 8.49 3ixtB1 GLY 16 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.71 3ixtB1 GLY 16 HA3 -0.03 0.14 0.78 -0.51 4.01 4.39 3ixtB1 ASP 17 H -0.03 0.56 -0.07 -0.55 8.40 8.30 3ixtB1 ASP 17 HA -0.03 0.02 0.46 -0.75 4.63 4.32 3ixtB1 ASP 17 HB2 -0.03 0.04 0.05 -0.04 2.71 2.72 3ixtB1 ASP 17 HB3 -0.03 0.08 0.01 -0.04 2.70 2.72 3ixtB1 ARG 18 H -0.04 0.03 0.24 -0.55 8.46 8.13 3ixtB1 ARG 18 HA -0.08 0.54 0.96 -0.75 4.34 5.01 3ixtB1 ARG 18 HB2 -0.05 0.02 0.18 -0.04 1.90 2.01 3ixtB1 ARG 18 HB3 -0.05 -0.11 0.14 -0.04 1.80 1.74 3ixtB1 ARG 18 HG2 -0.07 -0.03 -0.23 -0.04 1.67 1.29 3ixtB1 ARG 18 HG3 -0.08 0.06 0.01 -0.04 1.67 1.62 3ixtB1 ARG 18 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 3ixtB1 ARG 18 HD3 -0.04 -0.05 -0.07 -0.04 3.22 3.01 3ixtB1 VAL 19 H -0.12 0.61 0.21 -0.55 8.24 8.38 3ixtB1 VAL 19 HA -0.07 0.16 0.96 -0.75 4.13 4.42 3ixtB1 VAL 19 HB -0.14 0.00 0.02 -0.04 2.12 1.97 3ixtB1 VAL 19 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.50 3ixtB1 VAL 19 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.57 3ixtB1 THR 20 H -0.07 0.21 0.13 -0.55 8.28 8.00 3ixtB1 THR 20 HA -0.14 0.33 1.19 -0.75 4.39 5.02 3ixtB1 THR 20 HB -0.05 -0.04 0.07 -0.04 4.32 4.27 3ixtB1 THR 20 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.89 3ixtB1 ILE 21 H -0.20 0.75 0.36 -0.55 8.25 8.61 3ixtB1 ILE 21 HA -0.03 0.26 1.01 -0.75 4.18 4.66 3ixtB1 ILE 21 HB -0.35 -0.09 0.08 -0.04 1.89 1.49 3ixtB1 ILE 21 HG12 -0.08 0.09 -0.18 -0.04 1.49 1.28 3ixtB1 ILE 21 HG13 -0.21 -0.06 -0.29 -0.04 1.21 0.61 3ixtB1 ILE 21 HG23 0.15 0.01 -0.23 -0.04 0.93 0.82 3ixtB1 ILE 21 HD13 -0.24 -0.01 -0.16 -0.04 0.88 0.43 3ixtB1 THR 22 H 0.09 0.76 0.41 -0.55 8.28 9.00 3ixtB1 THR 22 HA 0.20 0.26 1.23 -0.75 4.39 5.33 3ixtB1 THR 22 HB 0.09 0.01 0.15 -0.04 4.32 4.52 3ixtB1 THR 22 HG23 0.11 -0.00 -0.11 -0.04 1.22 1.18 3ixtB1 CYS 23 H 0.37 0.75 0.38 -0.55 8.50 9.46 3ixtB1 CYS 23 HA 0.18 0.25 0.97 -0.75 4.58 5.22 3ixtB1 CYS 23 HB2 0.30 -0.03 -0.14 -0.04 2.97 3.06 3ixtB1 CYS 23 HB3 0.15 -0.03 0.01 -0.04 2.97 3.06 3ixtB1 SER 24 H 0.10 0.62 0.28 -0.55 8.46 8.91 3ixtB1 SER 24 HA 0.12 0.46 1.23 -0.75 4.49 5.55 3ixtB1 SER 24 HB2 0.05 0.05 0.04 -0.04 3.95 4.05 3ixtB1 SER 24 HB3 0.07 -0.04 -0.02 -0.04 3.93 3.90 3ixtB1 ALA 25 H 0.12 0.48 0.26 -0.55 8.40 8.72 3ixtB1 ALA 25 HA 0.02 0.20 0.77 -0.75 4.34 4.57 3ixtB1 ALA 25 HB3 0.03 -0.02 0.06 -0.04 1.41 1.45 3ixtB1 SER 26 H 0.00 0.41 0.29 -0.55 8.46 8.62 3ixtB1 SER 26 HA 0.01 0.07 0.45 -0.75 4.49 4.28 3ixtB1 SER 26 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 3ixtB1 SER 26 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 3ixtB1 SER 27 H 0.00 0.11 -0.13 -0.55 8.46 7.89 3ixtB1 SER 27 HA 0.01 0.16 0.70 -0.75 4.49 4.60 3ixtB1 SER 27 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 3ixtB1 SER 27 HB3 0.00 0.07 -0.04 -0.04 3.93 3.93 3ixtB1 ARG 29 H 0.01 0.09 0.07 -0.55 8.46 8.07 3ixtB1 ARG 29 HA 0.04 0.12 0.17 -0.75 4.34 3.91 3ixtB1 ARG 29 HB2 0.01 -0.01 0.08 -0.04 1.90 1.93 3ixtB1 ARG 29 HB3 0.01 -0.00 0.05 -0.04 1.80 1.81 3ixtB1 ARG 29 HG2 0.00 0.00 -0.13 -0.04 1.67 1.50 3ixtB1 ARG 29 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 3ixtB1 ARG 29 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3ixtB1 ARG 29 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3ixtB1 VAL 30 H 0.10 0.52 0.28 -0.55 8.24 8.59 3ixtB1 VAL 30 HA -0.01 0.12 0.87 -0.75 4.13 4.36 3ixtB1 VAL 30 HB 0.06 0.12 -0.02 -0.04 2.12 2.24 3ixtB1 VAL 30 HG13 -0.15 -0.08 -0.22 -0.04 0.97 0.47 3ixtB1 VAL 30 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 3ixtB1 GLY 31 H -0.02 0.10 0.16 -0.55 8.43 8.12 3ixtB1 GLY 31 HA2 -0.16 0.09 0.50 -0.51 4.01 3.94 3ixtB1 GLY 31 HA3 -0.18 0.02 0.34 -0.51 4.01 3.69 3ixtB1 TYR 32 H 0.04 0.10 0.07 -0.55 8.29 7.95 3ixtB1 TYR 32 HA 0.07 0.25 0.72 -0.75 4.56 4.84 3ixtB1 TYR 32 HB2 0.24 -0.06 -0.03 -0.04 3.06 3.17 3ixtB1 TYR 32 HB3 0.20 -0.09 -0.05 -0.04 2.98 3.00 3ixtB1 TYR 32 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.09 3ixtB1 TYR 32 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 3ixtB1 MET 33 H -0.03 0.21 0.02 -0.55 8.47 8.13 3ixtB1 MET 33 HA -0.46 0.23 0.92 -0.75 4.52 4.46 3ixtB1 MET 33 HB2 -2.04 0.02 -0.19 -0.04 2.15 -0.10 3ixtB1 MET 33 HB3 -0.43 0.02 -0.06 -0.04 2.03 1.53 3ixtB1 MET 33 HG2 -0.48 0.01 -0.16 -0.04 2.63 1.96 3ixtB1 MET 33 HG3 -0.84 0.06 -0.18 -0.04 2.56 1.57 3ixtB1 MET 33 HE3 -0.54 0.01 -0.22 -0.04 2.10 1.31 3ixtB1 HIS 34 H -0.28 0.49 0.31 -0.55 8.41 8.38 3ixtB1 HIS 34 HA 0.01 0.17 0.89 -0.75 4.63 4.95 3ixtB1 HIS 34 HB2 0.10 0.04 0.04 -0.04 3.26 3.40 3ixtB1 HIS 34 HB3 -0.07 0.08 0.13 -0.04 3.20 3.30 3ixtB1 HIS 34 HD2 0.03 0.06 -0.09 -0.04 6.97 6.93 3ixtB1 HIS 34 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.58 3ixtB1 TRP 35 H 0.17 0.75 0.38 -0.55 7.97 8.72 3ixtB1 TRP 35 HA 0.20 0.35 1.19 -0.75 4.62 5.60 3ixtB1 TRP 35 HB2 0.04 -0.14 0.09 -0.04 3.23 3.17 3ixtB1 TRP 35 HB3 0.14 0.06 -0.06 -0.04 3.23 3.33 3ixtB1 TRP 35 HD1 0.06 0.01 -0.30 -0.04 7.22 6.94 3ixtB1 TRP 35 HE1 0.09 0.05 -0.28 -0.04 10.20 10.03 3ixtB1 TRP 35 HE3 0.20 0.06 -0.35 -0.04 7.59 7.45 3ixtB1 TRP 35 HZ2 0.14 0.01 -0.37 -0.04 7.44 7.18 3ixtB1 TRP 35 HZ3 0.11 0.01 -0.33 -0.04 7.13 6.88 3ixtB1 TRP 35 HH2 0.09 0.02 -0.42 -0.04 7.19 6.84 3ixtB1 TYR 36 H 0.55 0.76 0.40 -0.55 8.29 9.45 3ixtB1 TYR 36 HA 0.14 0.19 1.11 -0.75 4.56 5.25 3ixtB1 TYR 36 HB2 0.29 -0.03 0.05 -0.04 3.06 3.34 3ixtB1 TYR 36 HB3 0.13 0.06 -0.11 -0.04 2.98 3.02 3ixtB1 TYR 36 HD2 0.08 0.04 -0.44 -0.04 7.15 6.79 3ixtB1 TYR 36 HE2 -0.29 -0.01 -0.21 -0.04 6.85 6.30 3ixtB1 GLN 37 H 0.08 0.66 0.34 -0.55 8.47 9.00 3ixtB1 GLN 37 HA -0.30 0.19 0.93 -0.75 4.36 4.42 3ixtB1 GLN 37 HB2 -0.12 -0.04 -0.04 -0.04 2.15 1.92 3ixtB1 GLN 37 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 3ixtB1 GLN 37 HG2 -0.19 -0.03 -0.31 -0.04 2.40 1.83 3ixtB1 GLN 37 HG3 -0.62 0.02 -0.10 -0.04 2.39 1.65 3ixtB1 GLN 37 HE21 0.18 -0.00 -0.07 -0.04 6.97 7.04 3ixtB1 GLN 37 HE22 0.10 0.09 -0.15 -0.04 7.69 7.69 3ixtB1 GLN 38 H -0.23 0.45 0.24 -0.55 8.47 8.39 3ixtB1 GLN 38 HA -0.01 0.13 0.85 -0.75 4.36 4.57 3ixtB1 GLN 38 HB2 0.09 -0.05 -0.12 -0.04 2.15 2.03 3ixtB1 GLN 38 HB3 0.12 0.01 0.11 -0.04 2.02 2.21 3ixtB1 GLN 38 HG2 0.01 0.05 -0.34 -0.04 2.40 2.08 3ixtB1 GLN 38 HG3 0.00 0.11 -0.15 -0.04 2.39 2.31 3ixtB1 GLN 38 HE21 -0.07 -0.11 0.00 -0.04 6.97 6.75 3ixtB1 GLN 38 HE22 -0.03 0.52 0.11 -0.04 7.69 8.25 3ixtB1 LYS 39 H -0.02 0.16 0.02 -0.55 8.42 8.03 3ixtB1 LYS 39 HA -0.04 0.19 0.78 -0.75 4.32 4.50 3ixtB1 LYS 39 HB2 0.02 -0.05 0.02 -0.04 1.87 1.82 3ixtB1 LYS 39 HB3 0.06 0.06 0.08 -0.04 1.79 1.96 3ixtB1 LYS 39 HG2 -0.01 -0.09 -0.09 -0.04 1.46 1.23 3ixtB1 LYS 39 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 3ixtB1 LYS 39 HD2 0.13 -0.07 0.07 -0.04 1.69 1.78 3ixtB1 LYS 39 HD3 0.04 0.18 0.11 -0.04 1.68 1.96 3ixtB1 LYS 39 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 3ixtB1 LYS 39 HE3 0.06 -0.14 0.04 -0.04 2.99 2.91 3ixtB1 PRO 40 HA 0.05 0.03 0.41 -0.51 4.44 4.42 3ixtB1 PRO 40 HB2 0.10 0.02 0.05 -0.04 2.28 2.41 3ixtB1 PRO 40 HB3 0.13 0.01 0.08 -0.04 2.02 2.19 3ixtB1 PRO 40 HG2 0.33 0.05 0.06 -0.04 2.03 2.43 3ixtB1 PRO 40 HG3 0.32 0.04 0.06 -0.04 2.03 2.41 3ixtB1 PRO 40 HD2 0.16 0.10 0.17 -0.04 3.68 4.07 3ixtB1 PRO 40 HD3 0.15 0.21 0.22 -0.04 3.65 4.20 3ixtB1 GLY 41 H 0.03 0.13 0.18 -0.55 8.43 8.23 3ixtB1 GLY 41 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 3ixtB1 GLY 41 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 3ixtB1 LYS 42 H 0.01 0.35 -0.56 -0.55 8.42 7.66 3ixtB1 LYS 42 HA 0.00 0.13 0.87 -0.75 4.32 4.58 3ixtB1 LYS 42 HB2 0.01 -0.01 -0.19 -0.04 1.87 1.64 3ixtB1 LYS 42 HB3 0.00 0.09 -0.00 -0.04 1.79 1.83 3ixtB1 LYS 42 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 3ixtB1 LYS 42 HG3 0.02 0.09 -0.20 -0.04 1.46 1.32 3ixtB1 LYS 42 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3ixtB1 LYS 42 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3ixtB1 LYS 42 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3ixtB1 LYS 42 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3ixtB1 ALA 43 H -0.01 0.08 0.12 -0.55 8.40 8.05 3ixtB1 ALA 43 HA -0.04 0.13 0.64 -0.75 4.34 4.31 3ixtB1 ALA 43 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 3ixtB1 PRO 44 HA 0.04 0.19 0.53 -0.51 4.44 4.69 3ixtB1 PRO 44 HB2 -0.04 -0.05 -0.05 -0.04 2.28 2.10 3ixtB1 PRO 44 HB3 0.04 0.02 -0.06 -0.04 2.02 1.97 3ixtB1 PRO 44 HG2 -0.25 -0.00 0.03 -0.04 2.03 1.76 3ixtB1 PRO 44 HG3 -0.14 0.07 0.03 -0.04 2.03 1.95 3ixtB1 PRO 44 HD2 -0.09 0.05 0.18 -0.04 3.68 3.79 3ixtB1 PRO 44 HD3 -0.08 0.18 0.25 -0.04 3.65 3.95 3ixtB1 LYS 45 H 0.08 0.83 0.43 -0.55 8.42 9.20 3ixtB1 LYS 45 HA 0.06 0.12 0.91 -0.75 4.32 4.66 3ixtB1 LYS 45 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 3ixtB1 LYS 45 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.80 3ixtB1 LYS 45 HG2 -0.04 0.14 -0.21 -0.04 1.46 1.32 3ixtB1 LYS 45 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.41 3ixtB1 LYS 45 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 3ixtB1 LYS 45 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 3ixtB1 LYS 45 HE2 -0.06 -0.07 -0.11 -0.04 2.99 2.71 3ixtB1 LYS 45 HE3 -0.08 0.08 -0.17 -0.04 2.99 2.78 3ixtB1 LEU 46 H -0.01 0.14 0.11 -0.55 8.37 8.07 3ixtB1 LEU 46 HA -0.47 0.11 0.64 -0.75 4.35 3.88 3ixtB1 LEU 46 HB2 -0.16 -0.00 0.05 -0.04 1.64 1.49 3ixtB1 LEU 46 HB3 -0.12 -0.01 0.11 -0.04 1.64 1.58 3ixtB1 LEU 46 HG -0.15 0.01 -0.39 -0.04 1.64 1.07 3ixtB1 LEU 46 HD13 -0.63 0.03 -0.07 -0.04 0.93 0.21 3ixtB1 LEU 46 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.51 3ixtB1 LEU 47 H -0.13 0.60 0.39 -0.55 8.37 8.69 3ixtB1 LEU 47 HA -0.13 0.18 0.73 -0.75 4.35 4.37 3ixtB1 LEU 47 HB2 0.05 0.01 -0.07 -0.04 1.64 1.58 3ixtB1 LEU 47 HB3 -0.08 -0.00 -0.16 -0.04 1.64 1.36 3ixtB1 LEU 47 HG -0.12 -0.03 -0.13 -0.04 1.64 1.32 3ixtB1 LEU 47 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.50 3ixtB1 LEU 47 HD23 -0.55 0.02 -0.08 -0.04 0.89 0.25 3ixtB1 ILE 48 H 0.10 0.23 0.22 -0.55 8.25 8.26 3ixtB1 ILE 48 HA 0.03 0.36 0.96 -0.75 4.18 4.78 3ixtB1 ILE 48 HB 0.37 -0.12 -0.02 -0.04 1.89 2.08 3ixtB1 ILE 48 HG12 0.01 -0.13 -0.49 -0.04 1.49 0.84 3ixtB1 ILE 48 HG13 -0.05 0.02 -0.26 -0.04 1.21 0.89 3ixtB1 ILE 48 HG23 0.09 0.04 -0.44 -0.04 0.93 0.58 3ixtB1 ILE 48 HD13 0.02 0.02 -0.38 -0.04 0.88 0.51 3ixtB1 TYR 49 H -0.19 0.71 0.19 -0.55 8.29 8.45 3ixtB1 TYR 49 HA -0.31 0.11 0.84 -0.75 4.56 4.45 3ixtB1 TYR 49 HB2 -0.45 -0.06 0.06 -0.04 3.06 2.57 3ixtB1 TYR 49 HB3 -0.25 0.04 -0.15 -0.04 2.98 2.58 3ixtB1 TYR 49 HD2 -0.16 -0.02 -0.24 -0.04 7.15 6.69 3ixtB1 TYR 49 HE2 -0.08 0.09 -0.38 -0.04 6.85 6.44 3ixtB1 ASP 50 H -0.54 0.15 0.05 -0.55 8.40 7.52 3ixtB1 ASP 50 HA 0.04 0.02 0.30 -0.75 4.63 4.24 3ixtB1 ASP 50 HB2 -0.28 0.08 -0.11 -0.04 2.71 2.37 3ixtB1 ASP 50 HB3 0.02 0.04 0.26 -0.04 2.70 2.97 3ixtB1 THR 51 H 0.13 0.36 -0.36 -0.55 8.28 7.87 3ixtB1 THR 51 HA 0.24 0.14 0.33 -0.75 4.39 4.35 3ixtB1 THR 51 HB 0.20 0.29 0.16 -0.04 4.32 4.93 3ixtB1 THR 51 HG23 0.35 0.05 -0.18 -0.04 1.22 1.40 3ixtB1 SER 52 H -0.00 0.30 -0.36 -0.55 8.46 7.86 3ixtB1 SER 52 HA 0.04 0.06 0.78 -0.75 4.49 4.62 3ixtB1 SER 52 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 3ixtB1 SER 52 HB3 0.06 0.10 -0.25 -0.04 3.93 3.80 3ixtB1 LYS 53 H -0.25 0.37 0.08 -0.55 8.42 8.07 3ixtB1 LYS 53 HA -0.22 0.10 0.67 -0.75 4.32 4.12 3ixtB1 LYS 53 HB2 -1.43 0.10 0.02 -0.04 1.87 0.52 3ixtB1 LYS 53 HB3 -0.97 0.02 -0.07 -0.04 1.79 0.72 3ixtB1 LYS 53 HG2 -0.21 -0.03 0.00 -0.04 1.46 1.19 3ixtB1 LYS 53 HG3 -0.32 -0.05 -0.01 -0.04 1.46 1.04 3ixtB1 LYS 53 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 3ixtB1 LYS 53 HD3 -0.12 0.04 0.02 -0.04 1.68 1.58 3ixtB1 LYS 53 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 3ixtB1 LYS 53 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.93 3ixtB1 LEU 54 H -0.10 0.13 0.18 -0.55 8.37 8.04 3ixtB1 LEU 54 HA -0.01 0.14 0.69 -0.75 4.35 4.43 3ixtB1 LEU 54 HB2 0.01 -0.11 0.20 -0.04 1.64 1.69 3ixtB1 LEU 54 HB3 0.03 0.16 0.01 -0.04 1.64 1.79 3ixtB1 LEU 54 HG 0.01 -0.02 -0.00 -0.04 1.64 1.58 3ixtB1 LEU 54 HD13 0.04 0.04 0.04 -0.04 0.93 1.00 3ixtB1 LEU 54 HD23 0.06 0.06 -0.15 -0.04 0.89 0.82 3ixtB1 ALA 55 H 0.09 0.53 0.21 -0.55 8.40 8.69 3ixtB1 ALA 55 HA 0.23 -0.05 0.39 -0.75 4.34 4.15 3ixtB1 ALA 55 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 3ixtB1 SER 56 H -0.01 0.05 0.13 -0.55 8.46 8.08 3ixtB1 SER 56 HA 0.02 0.05 0.44 -0.75 4.49 4.24 3ixtB1 SER 56 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 3ixtB1 SER 56 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 3ixtB1 GLY 57 H 0.01 0.10 0.17 -0.55 8.43 8.17 3ixtB1 GLY 57 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 3ixtB1 GLY 57 HA3 -0.00 0.09 0.49 -0.51 4.01 4.08 3ixtB1 VAL 58 H 0.01 0.23 -0.14 -0.55 8.24 7.79 3ixtB1 VAL 58 HA -0.00 0.21 0.93 -0.75 4.13 4.51 3ixtB1 VAL 58 HB -0.01 0.17 0.03 -0.04 2.12 2.27 3ixtB1 VAL 58 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 3ixtB1 VAL 58 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.64 3ixtB1 PRO 59 HA 0.08 0.00 0.36 -0.51 4.44 4.38 3ixtB1 PRO 59 HB2 0.23 -0.06 0.08 -0.04 2.28 2.49 3ixtB1 PRO 59 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 3ixtB1 PRO 59 HG2 0.24 0.05 0.06 -0.04 2.03 2.33 3ixtB1 PRO 59 HG3 0.11 0.06 0.07 -0.04 2.03 2.22 3ixtB1 PRO 59 HD2 0.17 0.10 0.17 -0.04 3.68 4.07 3ixtB1 PRO 59 HD3 0.07 0.34 0.25 -0.04 3.65 4.26 3ixtB1 SER 60 H 0.05 0.11 0.20 -0.55 8.46 8.28 3ixtB1 SER 60 HA 0.06 0.21 0.47 -0.75 4.49 4.48 3ixtB1 SER 60 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 3ixtB1 SER 60 HB3 0.02 0.02 0.17 -0.04 3.93 4.11 3ixtB1 ARG 61 H 0.05 -0.11 -0.73 -0.55 8.46 7.12 3ixtB1 ARG 61 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 3ixtB1 ARG 61 HB2 -0.06 -0.02 0.04 -0.04 1.90 1.81 3ixtB1 ARG 61 HB3 -0.09 0.04 -0.03 -0.04 1.80 1.68 3ixtB1 ARG 61 HG2 -0.44 -0.06 -0.24 -0.04 1.67 0.88 3ixtB1 ARG 61 HG3 -0.18 -0.10 -0.02 -0.04 1.67 1.33 3ixtB1 ARG 61 HD2 -0.51 -0.00 -0.15 -0.04 3.22 2.52 3ixtB1 ARG 61 HD3 -0.20 0.17 -0.15 -0.04 3.22 3.01 3ixtB1 PHE 62 H 0.25 0.52 -0.19 -0.55 8.34 8.36 3ixtB1 PHE 62 HA -0.07 0.15 0.74 -0.75 4.62 4.69 3ixtB1 PHE 62 HB2 -0.02 0.11 -0.04 -0.04 3.15 3.16 3ixtB1 PHE 62 HB3 -0.05 -0.05 -0.09 -0.04 3.06 2.82 3ixtB1 PHE 62 HD2 -0.04 0.09 -0.07 -0.04 7.28 7.22 3ixtB1 PHE 62 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 3ixtB1 PHE 62 HZ 0.12 0.03 -0.10 -0.04 7.32 7.33 3ixtB1 SER 63 H 0.02 0.30 0.30 -0.55 8.46 8.53 3ixtB1 SER 63 HA 0.02 0.11 0.56 -0.75 4.49 4.42 3ixtB1 SER 63 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 3ixtB1 SER 63 HB3 -0.02 0.15 -0.25 -0.04 3.93 3.77 3ixtB1 GLY 64 H 0.00 0.26 0.28 -0.55 8.43 8.42 3ixtB1 GLY 64 HA2 -0.04 0.22 1.14 -0.51 4.01 4.82 3ixtB1 GLY 64 HA3 0.06 0.15 0.45 -0.51 4.01 4.16 3ixtB1 SER 65 H 0.16 0.44 0.38 -0.55 8.46 8.89 3ixtB1 SER 65 HA 0.09 0.05 0.60 -0.75 4.49 4.48 3ixtB1 SER 65 HB2 0.02 0.15 -0.08 -0.04 3.95 4.00 3ixtB1 SER 65 HB3 0.02 -0.02 -0.10 -0.04 3.93 3.79 3ixtB1 GLY 66 H 0.05 0.20 0.21 -0.55 8.43 8.34 3ixtB1 GLY 66 HA2 -0.14 0.01 0.39 -0.51 4.01 3.76 3ixtB1 GLY 66 HA3 -0.17 0.16 1.08 -0.51 4.01 4.57 3ixtB1 SER 67 H -0.66 0.58 0.36 -0.55 8.46 8.19 3ixtB1 SER 67 HA -0.22 0.13 0.38 -0.75 4.49 4.02 3ixtB1 SER 67 HB2 -0.08 -0.03 0.18 -0.04 3.95 3.98 3ixtB1 SER 67 HB3 -0.09 0.14 -0.08 -0.04 3.93 3.87 3ixtB1 GLY 68 H -0.03 0.25 0.15 -0.55 8.43 8.25 3ixtB1 GLY 68 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 3ixtB1 GLY 68 HA3 -0.08 0.03 0.51 -0.51 4.01 3.96 3ixtB1 THR 69 H -0.09 0.15 0.34 -0.55 8.28 8.13 3ixtB1 THR 69 HA 0.15 0.21 0.89 -0.75 4.39 4.89 3ixtB1 THR 69 HB 0.04 0.29 0.12 -0.04 4.32 4.73 3ixtB1 THR 69 HG23 0.02 -0.01 -0.37 -0.04 1.22 0.81 3ixtB1 GLU 70 H -0.31 0.42 0.19 -0.55 8.60 8.36 3ixtB1 GLU 70 HA 0.04 0.32 1.19 -0.75 4.29 5.09 3ixtB1 GLU 70 HB2 -0.14 -0.04 0.20 -0.04 2.09 2.07 3ixtB1 GLU 70 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 3ixtB1 GLU 70 HG2 -0.03 -0.11 -0.18 -0.04 2.34 1.98 3ixtB1 GLU 70 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 3ixtB1 PHE 71 H 0.28 0.64 0.38 -0.55 8.34 9.09 3ixtB1 PHE 71 HA 0.13 0.19 1.07 -0.75 4.62 5.26 3ixtB1 PHE 71 HB2 0.25 -0.05 -0.02 -0.04 3.15 3.29 3ixtB1 PHE 71 HB3 0.35 0.07 0.00 -0.04 3.06 3.44 3ixtB1 PHE 71 HD2 0.09 0.09 -0.36 -0.04 7.28 7.06 3ixtB1 PHE 71 HE2 0.01 0.11 -0.44 -0.04 7.38 7.02 3ixtB1 PHE 71 HZ -0.02 0.16 -0.41 -0.04 7.32 7.01 3ixtB1 THR 72 H 0.26 0.85 0.44 -0.55 8.28 9.28 3ixtB1 THR 72 HA 0.17 0.26 1.07 -0.75 4.39 5.14 3ixtB1 THR 72 HB -0.01 0.08 -0.00 -0.04 4.32 4.34 3ixtB1 THR 72 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.96 3ixtB1 LEU 73 H -0.44 0.61 0.34 -0.55 8.37 8.33 3ixtB1 LEU 73 HA -0.47 0.26 1.01 -0.75 4.35 4.39 3ixtB1 LEU 73 HB2 -2.26 -0.03 -0.01 -0.04 1.64 -0.71 3ixtB1 LEU 73 HB3 -1.23 -0.04 0.10 -0.04 1.64 0.43 3ixtB1 LEU 73 HG -0.41 -0.02 -0.35 -0.04 1.64 0.82 3ixtB1 LEU 73 HD13 -0.21 0.04 -0.03 -0.04 0.93 0.69 3ixtB1 LEU 73 HD23 -0.36 -0.02 -0.15 -0.04 0.89 0.32 3ixtB1 THR 74 H -0.19 0.63 0.28 -0.55 8.28 8.46 3ixtB1 THR 74 HA -0.19 0.33 1.20 -0.75 4.39 4.98 3ixtB1 THR 74 HB -0.10 -0.01 -0.05 -0.04 4.32 4.12 3ixtB1 THR 74 HG23 -0.10 -0.00 -0.33 -0.04 1.22 0.74 3ixtB1 ILE 75 H -0.21 0.59 0.22 -0.55 8.25 8.30 3ixtB1 ILE 75 HA -0.41 0.21 0.83 -0.75 4.18 4.06 3ixtB1 ILE 75 HB -0.25 -0.04 0.10 -0.04 1.89 1.66 3ixtB1 ILE 75 HG12 -0.47 0.01 -0.18 -0.04 1.49 0.82 3ixtB1 ILE 75 HG13 -0.30 0.00 -0.13 -0.04 1.21 0.75 3ixtB1 ILE 75 HG23 -0.55 -0.02 -0.29 -0.04 0.93 0.03 3ixtB1 ILE 75 HD13 -0.28 -0.00 -0.12 -0.04 0.88 0.43 3ixtB1 SER 76 H -0.20 0.71 0.17 -0.55 8.46 8.59 3ixtB1 SER 76 HA -0.10 -0.02 0.28 -0.75 4.49 3.90 3ixtB1 SER 76 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.82 3ixtB1 SER 76 HB3 -0.09 0.08 0.12 -0.04 3.93 4.00 3ixtB1 SER 77 H -0.13 0.07 -0.08 -0.55 8.46 7.77 3ixtB1 SER 77 HA -0.08 0.40 0.72 -0.75 4.49 4.78 3ixtB1 SER 77 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.89 3ixtB1 SER 77 HB3 -0.06 0.02 -0.08 -0.04 3.93 3.77 3ixtB1 LEU 78 H -0.09 0.74 -0.06 -0.55 8.37 8.41 3ixtB1 LEU 78 HA -0.12 -0.02 0.17 -0.75 4.35 3.62 3ixtB1 LEU 78 HB2 -0.08 0.14 -0.03 -0.04 1.64 1.63 3ixtB1 LEU 78 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.52 3ixtB1 LEU 78 HG -0.01 -0.01 -0.39 -0.04 1.64 1.19 3ixtB1 LEU 78 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3ixtB1 LEU 78 HD23 -0.01 0.01 -0.29 -0.04 0.89 0.56 3ixtB1 GLN 79 H -0.03 0.17 0.13 -0.55 8.47 8.19 3ixtB1 GLN 79 HA -0.02 0.21 0.88 -0.75 4.36 4.68 3ixtB1 GLN 79 HB2 0.00 -0.04 0.02 -0.04 2.15 2.08 3ixtB1 GLN 79 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 3ixtB1 GLN 79 HG2 -0.03 0.13 -0.14 -0.04 2.40 2.32 3ixtB1 GLN 79 HG3 -0.04 0.22 -0.20 -0.04 2.39 2.32 3ixtB1 GLN 79 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.86 3ixtB1 GLN 79 HE22 -0.03 0.04 -0.05 -0.04 7.69 7.62 3ixtB1 PRO 80 HA 0.01 0.04 0.25 -0.51 4.44 4.23 3ixtB1 PRO 80 HB2 -0.00 0.12 0.08 -0.04 2.28 2.43 3ixtB1 PRO 80 HB3 -0.03 -0.02 -0.24 -0.04 2.02 1.69 3ixtB1 PRO 80 HG2 -0.02 0.09 0.11 -0.04 2.03 2.17 3ixtB1 PRO 80 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3ixtB1 PRO 80 HD2 -0.00 0.10 0.21 -0.04 3.68 3.94 3ixtB1 PRO 80 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 3ixtB1 ASP 81 H 0.05 0.05 -0.20 -0.55 8.40 7.75 3ixtB1 ASP 81 HA 0.08 0.12 0.45 -0.75 4.63 4.54 3ixtB1 ASP 81 HB2 0.05 0.00 0.14 -0.04 2.71 2.86 3ixtB1 ASP 81 HB3 0.09 -0.04 0.00 -0.04 2.70 2.71 3ixtB1 ASP 82 H 0.12 0.50 -0.62 -0.55 8.40 7.86 3ixtB1 ASP 82 HA 0.26 0.12 0.50 -0.75 4.63 4.75 3ixtB1 ASP 82 HB2 0.10 0.13 0.01 -0.04 2.71 2.90 3ixtB1 ASP 82 HB3 0.21 -0.04 -0.00 -0.04 2.70 2.83 3ixtB1 PHE 83 H 0.25 0.33 -0.17 -0.55 8.34 8.20 3ixtB1 PHE 83 HA 0.10 0.12 0.49 -0.75 4.62 4.58 3ixtB1 PHE 83 HB2 0.03 -0.08 0.09 -0.04 3.15 3.14 3ixtB1 PHE 83 HB3 0.02 0.03 0.07 -0.04 3.06 3.13 3ixtB1 PHE 83 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 3ixtB1 PHE 83 HE2 0.08 -0.06 -0.02 -0.04 7.38 7.34 3ixtB1 PHE 83 HZ 0.08 -0.08 0.01 -0.04 7.32 7.29 3ixtB1 ALA 84 H -0.32 0.34 0.43 -0.55 8.40 8.30 3ixtB1 ALA 84 HA -0.51 0.05 0.52 -0.75 4.34 3.65 3ixtB1 ALA 84 HB3 -0.36 0.04 -0.17 -0.04 1.41 0.88 3ixtB1 THR 85 H -0.27 0.62 0.36 -0.55 8.28 8.44 3ixtB1 THR 85 HA -0.11 0.30 1.13 -0.75 4.39 4.96 3ixtB1 THR 85 HB -0.06 -0.01 0.13 -0.04 4.32 4.34 3ixtB1 THR 85 HG23 -0.42 -0.00 -0.20 -0.04 1.22 0.56 3ixtB1 TYR 86 H 0.09 0.70 0.36 -0.55 8.29 8.89 3ixtB1 TYR 86 HA 0.12 0.37 1.08 -0.75 4.56 5.37 3ixtB1 TYR 86 HB2 0.07 -0.02 0.07 -0.04 3.06 3.15 3ixtB1 TYR 86 HB3 0.24 -0.03 -0.04 -0.04 2.98 3.11 3ixtB1 TYR 86 HD2 0.05 0.05 -0.13 -0.04 7.15 7.07 3ixtB1 TYR 86 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 3ixtB1 TYR 87 H 0.49 0.63 0.38 -0.55 8.29 9.25 3ixtB1 TYR 87 HA 0.26 0.07 0.95 -0.75 4.56 5.09 3ixtB1 TYR 87 HB2 0.31 -0.04 0.06 -0.04 3.06 3.35 3ixtB1 TYR 87 HB3 0.33 0.06 0.06 -0.04 2.98 3.38 3ixtB1 TYR 87 HD2 0.09 0.14 -0.14 -0.04 7.15 7.21 3ixtB1 TYR 87 HE2 -0.02 0.09 -0.13 -0.04 6.85 6.75 3ixtB1 CYS 88 H 0.07 0.04 0.16 -0.55 8.50 8.22 3ixtB1 CYS 88 HA -0.77 0.34 1.04 -0.75 4.58 4.44 3ixtB1 CYS 88 HB2 -0.91 0.01 0.02 -0.04 2.97 2.05 3ixtB1 CYS 88 HB3 -2.08 0.03 -0.02 -0.04 2.97 0.85 3ixtB1 PHE 89 H -0.34 0.50 0.32 -0.55 8.34 8.27 3ixtB1 PHE 89 HA -0.42 0.33 0.95 -0.75 4.62 4.73 3ixtB1 PHE 89 HB2 -0.25 0.05 -0.27 -0.04 3.15 2.64 3ixtB1 PHE 89 HB3 0.04 -0.09 -0.12 -0.04 3.06 2.85 3ixtB1 PHE 89 HD2 -1.43 -0.06 -0.27 -0.04 7.28 5.48 3ixtB1 PHE 89 HE2 -0.59 -0.05 -0.19 -0.04 7.38 6.51 3ixtB1 PHE 89 HZ -0.84 -0.03 -0.06 -0.04 7.32 6.34 3ixtB1 GLN 90 H -0.93 0.56 0.30 -0.55 8.47 7.86 3ixtB1 GLN 90 HA -0.65 0.16 1.06 -0.75 4.36 4.18 3ixtB1 GLN 90 HB2 -0.35 -0.12 0.14 -0.04 2.15 1.77 3ixtB1 GLN 90 HB3 -0.40 0.03 0.00 -0.04 2.02 1.61 3ixtB1 GLN 90 HG2 -0.26 0.06 -0.06 -0.04 2.40 2.10 3ixtB1 GLN 90 HG3 -0.48 0.05 0.21 -0.04 2.39 2.13 3ixtB1 GLN 90 HE21 -0.12 0.42 0.06 -0.04 6.97 7.30 3ixtB1 GLN 90 HE22 -0.19 0.04 0.07 -0.04 7.69 7.57 3ixtB1 GLY 91 H -0.53 0.16 0.18 -0.55 8.43 7.69 3ixtB1 GLY 91 HA2 -0.90 0.24 0.80 -0.51 4.01 3.64 3ixtB1 GLY 91 HA3 -0.65 0.03 0.31 -0.51 4.01 3.20 3ixtB1 SER 92 H -0.25 0.06 0.10 -0.55 8.46 7.83 3ixtB1 SER 92 HA -0.02 0.10 0.48 -0.75 4.49 4.30 3ixtB1 SER 92 HB2 -0.08 0.12 0.10 -0.04 3.95 4.05 3ixtB1 SER 92 HB3 -0.01 0.03 0.18 -0.04 3.93 4.09 3ixtB1 GLY 93 H -0.10 0.16 -0.27 -0.55 8.43 7.68 3ixtB1 GLY 93 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 3ixtB1 GLY 93 HA3 -0.02 0.06 0.19 -0.51 4.01 3.74 3ixtB1 TYR 94 H 0.12 0.13 0.08 -0.55 8.29 8.06 3ixtB1 TYR 94 HA -0.16 0.01 0.52 -0.75 4.56 4.18 3ixtB1 TYR 94 HB2 -0.09 0.00 0.10 -0.04 3.06 3.02 3ixtB1 TYR 94 HB3 -0.15 0.03 -0.00 -0.04 2.98 2.81 3ixtB1 TYR 94 HD2 -0.29 -0.03 0.02 -0.04 7.15 6.81 3ixtB1 TYR 94 HE2 -0.38 0.00 -0.02 -0.04 6.85 6.40 3ixtB1 PRO 95 HA 0.05 -0.04 0.40 -0.51 4.44 4.34 3ixtB1 PRO 95 HB2 0.01 0.20 -0.03 -0.04 2.28 2.42 3ixtB1 PRO 95 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 3ixtB1 PRO 95 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3ixtB1 PRO 95 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 3ixtB1 PRO 95 HD2 0.00 0.00 0.18 -0.04 3.68 3.82 3ixtB1 PRO 95 HD3 0.01 0.18 0.46 -0.04 3.65 4.26 3ixtB1 PHE 96 H -0.18 0.02 0.18 -0.55 8.34 7.81 3ixtB1 PHE 96 HA -0.42 0.21 0.73 -0.75 4.62 4.40 3ixtB1 PHE 96 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.14 3ixtB1 PHE 96 HB3 -0.41 0.05 0.09 -0.04 3.06 2.75 3ixtB1 PHE 96 HD2 -0.16 0.10 -0.01 -0.04 7.28 7.17 3ixtB1 PHE 96 HE2 -0.28 0.06 -0.08 -0.04 7.38 7.04 3ixtB1 PHE 96 HZ -0.17 0.00 -0.02 -0.04 7.32 7.10 3ixtB1 THR 97 H -0.57 0.31 0.34 -0.55 8.28 7.81 3ixtB1 THR 97 HA -0.00 0.12 0.88 -0.75 4.39 4.64 3ixtB1 THR 97 HB -0.05 0.02 0.08 -0.04 4.32 4.33 3ixtB1 THR 97 HG23 -0.02 0.04 -0.24 -0.04 1.22 0.96 3ixtB1 PHE 98 H 0.26 0.18 0.20 -0.55 8.34 8.42 3ixtB1 PHE 98 HA 0.01 0.31 1.05 -0.75 4.62 5.23 3ixtB1 PHE 98 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.14 3ixtB1 PHE 98 HB3 0.05 0.04 0.14 -0.04 3.06 3.26 3ixtB1 PHE 98 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 3ixtB1 PHE 98 HE2 -0.33 -0.01 -0.12 -0.04 7.38 6.88 3ixtB1 PHE 98 HZ -0.28 -0.01 -0.10 -0.04 7.32 6.89 3ixtB1 GLY 99 H 0.22 0.28 0.24 -0.55 8.43 8.62 3ixtB1 GLY 99 HA2 0.09 0.20 0.70 -0.51 4.01 4.48 3ixtB1 GLY 99 HA3 0.12 -0.10 0.32 -0.51 4.01 3.84 3ixtB1 GLY 100 H 0.11 0.17 0.23 -0.55 8.43 8.40 3ixtB1 GLY 100 HA2 0.14 0.05 0.44 -0.51 4.01 4.13 3ixtB1 GLY 100 HA3 0.10 0.02 0.43 -0.51 4.01 4.05 3ixtB1 GLY 101 H 0.12 -0.14 -0.30 -0.55 8.43 7.56 3ixtB1 GLY 101 HA2 -0.27 0.17 0.39 -0.51 4.01 3.79 3ixtB1 GLY 101 HA3 -0.27 0.17 0.73 -0.51 4.01 4.13 3ixtB1 THR 102 H -0.12 0.46 0.29 -0.55 8.28 8.36 3ixtB1 THR 102 HA 0.02 0.35 0.92 -0.75 4.39 4.93 3ixtB1 THR 102 HB 0.12 -0.13 0.05 -0.04 4.32 4.32 3ixtB1 THR 102 HG23 0.04 -0.02 -0.40 -0.04 1.22 0.79 3ixtB1 LYS 103 H 0.02 0.61 0.23 -0.55 8.42 8.73 3ixtB1 LYS 103 HA -0.02 0.16 0.93 -0.75 4.32 4.64 3ixtB1 LYS 103 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 3ixtB1 LYS 103 HB3 0.04 -0.12 0.21 -0.04 1.79 1.88 3ixtB1 LYS 103 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 3ixtB1 LYS 103 HG3 -0.06 0.03 0.00 -0.04 1.46 1.40 3ixtB1 LYS 103 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 3ixtB1 LYS 103 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.65 3ixtB1 LYS 103 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.00 3ixtB1 LYS 103 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 3ixtB1 VAL 104 H 0.03 0.71 0.40 -0.55 8.24 8.83 3ixtB1 VAL 104 HA 0.08 0.14 0.91 -0.75 4.13 4.50 3ixtB1 VAL 104 HB 0.21 0.05 0.20 -0.04 2.12 2.54 3ixtB1 VAL 104 HG13 0.08 -0.03 -0.32 -0.04 0.97 0.66 3ixtB1 VAL 104 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 3ixtB1 GLU 105 H 0.13 0.77 0.37 -0.55 8.60 9.32 3ixtB1 GLU 105 HA 0.41 0.15 0.93 -0.75 4.29 5.02 3ixtB1 GLU 105 HB2 0.27 -0.01 0.03 -0.04 2.09 2.35 3ixtB1 GLU 105 HB3 0.19 0.03 0.18 -0.04 1.99 2.34 3ixtB1 GLU 105 HG2 0.27 0.06 -0.16 -0.04 2.34 2.46 3ixtB1 GLU 105 HG3 0.38 -0.01 0.04 -0.04 2.34 2.72 3ixtB1 ILE 106 H 0.16 0.18 0.10 -0.55 8.25 8.15 3ixtB1 ILE 106 HA 0.06 0.28 0.91 -0.75 4.18 4.68 3ixtB1 ILE 106 HB -0.03 -0.01 0.08 -0.04 1.89 1.89 3ixtB1 ILE 106 HG12 0.17 -0.08 -0.16 -0.04 1.49 1.39 3ixtB1 ILE 106 HG13 0.07 0.06 -0.09 -0.04 1.21 1.22 3ixtB1 ILE 106 HG23 -0.03 0.02 -0.27 -0.04 0.93 0.62 3ixtB1 ILE 106 HD13 0.07 0.01 -0.38 -0.04 0.88 0.54 3ixtB1 LYS 107 H 0.04 0.36 -0.04 -0.55 8.42 8.23 3ixtB1 LYS 107 HA 0.11 0.02 0.49 -0.75 4.32 4.18 3ixtB1 LYS 107 HB2 0.03 -0.10 -0.35 -0.04 1.87 1.41 3ixtB1 LYS 107 HB3 0.04 0.06 -0.14 -0.04 1.79 1.71 3ixtB1 LYS 107 HG2 0.17 0.01 -0.08 -0.04 1.46 1.52 3ixtB1 LYS 107 HG3 0.09 -0.07 -0.29 -0.04 1.46 1.16 3ixtB1 LYS 107 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 3ixtB1 LYS 107 HD3 0.08 0.02 -0.07 -0.04 1.68 1.67 3ixtB1 LYS 107 HE2 0.05 0.15 -0.14 -0.04 2.99 3.00 3ixtB1 LYS 107 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 3ixtB1 ARG 108 H -0.73 0.16 0.18 -0.55 8.46 7.52 3ixtB1 ARG 108 HA -0.16 0.13 0.74 -0.75 4.34 4.30 3ixtB1 ARG 108 HB2 -0.21 -0.10 0.15 -0.04 1.90 1.70 3ixtB1 ARG 108 HB3 -0.27 0.01 -0.09 -0.04 1.80 1.41 3ixtB1 ARG 108 HG2 -0.88 0.10 0.01 -0.04 1.67 0.86 3ixtB1 ARG 108 HG3 -0.94 -0.02 -0.21 -0.04 1.67 0.46 3ixtB1 ARG 108 HD2 -0.22 0.18 0.01 -0.04 3.22 3.15 3ixtB1 ARG 108 HD3 -0.24 -0.07 -0.23 -0.04 3.22 2.64 3ixtB1 THR 109 H -0.09 0.11 0.10 -0.55 8.28 7.85 3ixtB1 THR 109 HA 0.02 0.02 0.50 -0.75 4.39 4.18 3ixtB1 THR 109 HB 0.02 0.02 0.10 -0.04 4.32 4.42 3ixtB1 THR 109 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.20 3ixtB1 VAL 110 H 0.10 0.03 0.14 -0.55 8.24 7.96 3ixtB1 VAL 110 HA 0.30 0.12 0.30 -0.75 4.13 4.09 3ixtB1 VAL 110 HB 0.10 -0.04 0.08 -0.04 2.12 2.21 3ixtB1 VAL 110 HG13 0.16 0.04 -0.13 -0.04 0.97 1.01 3ixtB1 VAL 110 HG23 0.11 -0.01 0.07 -0.04 0.95 1.08 3ixtB1 ALA 111 H 0.30 0.65 0.36 -0.55 8.40 9.16 3ixtB1 ALA 111 HA 0.10 0.07 0.67 -0.75 4.34 4.42 3ixtB1 ALA 111 HB3 0.10 0.02 -0.01 -0.04 1.41 1.48 3ixtB1 ALA 112 H 0.06 0.15 0.15 -0.55 8.40 8.21 3ixtB1 ALA 112 HA -0.04 0.01 0.61 -0.75 4.34 4.16 3ixtB1 ALA 112 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 3ixtB1 PRO 113 HA 0.08 0.31 0.27 -0.51 4.44 4.58 3ixtB1 PRO 113 HB2 -0.18 -0.02 -0.16 -0.04 2.28 1.88 3ixtB1 PRO 113 HB3 -0.16 -0.03 -0.14 -0.04 2.02 1.65 3ixtB1 PRO 113 HG2 -0.47 -0.01 -0.07 -0.04 2.03 1.43 3ixtB1 PRO 113 HG3 -0.95 0.08 -0.05 -0.04 2.03 1.07 3ixtB1 PRO 113 HD2 -0.17 0.06 0.08 -0.04 3.68 3.61 3ixtB1 PRO 113 HD3 -0.53 0.09 0.22 -0.04 3.65 3.39 3ixtB1 SER 114 H 0.05 0.51 0.27 -0.55 8.46 8.74 3ixtB1 SER 114 HA -0.16 0.10 0.79 -0.75 4.49 4.47 3ixtB1 SER 114 HB2 0.14 -0.09 0.19 -0.04 3.95 4.15 3ixtB1 SER 114 HB3 -0.24 0.00 0.02 -0.04 3.93 3.68 3ixtB1 VAL 115 H -0.32 0.18 0.11 -0.55 8.24 7.66 3ixtB1 VAL 115 HA -0.12 0.38 1.03 -0.75 4.13 4.66 3ixtB1 VAL 115 HB -0.18 -0.04 0.06 -0.04 2.12 1.92 3ixtB1 VAL 115 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 3ixtB1 VAL 115 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 3ixtB1 PHE 116 H 0.14 0.65 0.41 -0.55 8.34 8.99 3ixtB1 PHE 116 HA -0.08 0.18 0.94 -0.75 4.62 4.91 3ixtB1 PHE 116 HB2 0.07 -0.05 0.03 -0.04 3.15 3.15 3ixtB1 PHE 116 HB3 -0.27 0.03 0.05 -0.04 3.06 2.83 3ixtB1 PHE 116 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 3ixtB1 PHE 116 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 3ixtB1 PHE 116 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 3ixtB1 ILE 117 H -0.06 0.25 0.20 -0.55 8.25 8.09 3ixtB1 ILE 117 HA 0.19 0.28 1.02 -0.75 4.18 4.91 3ixtB1 ILE 117 HB 0.09 -0.03 -0.19 -0.04 1.89 1.72 3ixtB1 ILE 117 HG12 0.45 0.00 -0.29 -0.04 1.49 1.61 3ixtB1 ILE 117 HG13 0.39 0.04 -0.10 -0.04 1.21 1.50 3ixtB1 ILE 117 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.88 3ixtB1 ILE 117 HD13 0.45 -0.01 -0.25 -0.04 0.88 1.03 3ixtB1 PHE 118 H 0.38 0.71 0.28 -0.55 8.34 9.16 3ixtB1 PHE 118 HA -0.02 0.21 1.00 -0.75 4.62 5.06 3ixtB1 PHE 118 HB2 0.06 -0.10 0.18 -0.04 3.15 3.25 3ixtB1 PHE 118 HB3 -0.02 0.09 0.01 -0.04 3.06 3.11 3ixtB1 PHE 118 HD2 0.04 0.07 -0.11 -0.04 7.28 7.23 3ixtB1 PHE 118 HE2 -0.00 -0.02 -0.11 -0.04 7.38 7.21 3ixtB1 PHE 118 HZ -0.14 -0.01 -0.08 -0.04 7.32 7.05 3ixtB1 PRO 119 HA -0.20 0.07 0.59 -0.51 4.44 4.40 3ixtB1 PRO 119 HB2 -0.31 0.12 -0.03 -0.04 2.28 2.03 3ixtB1 PRO 119 HB3 -1.47 -0.00 0.04 -0.04 2.02 0.54 3ixtB1 PRO 119 HG2 -0.19 0.01 0.05 -0.04 2.03 1.85 3ixtB1 PRO 119 HG3 -0.41 0.03 0.04 -0.04 2.03 1.65 3ixtB1 PRO 119 HD2 -0.16 0.12 0.26 -0.04 3.68 3.86 3ixtB1 PRO 119 HD3 -0.52 0.13 -0.03 -0.04 3.65 3.19 3ixtB1 PRO 120 HA -0.11 0.11 0.49 -0.51 4.44 4.42 3ixtB1 PRO 120 HB2 -0.23 0.08 0.00 -0.04 2.28 2.10 3ixtB1 PRO 120 HB3 -0.31 -0.14 0.07 -0.04 2.02 1.60 3ixtB1 PRO 120 HG2 -0.24 0.04 0.02 -0.04 2.03 1.81 3ixtB1 PRO 120 HG3 -1.21 0.02 -0.04 -0.04 2.03 0.76 3ixtB1 PRO 120 HD2 -0.05 0.07 0.17 -0.04 3.68 3.82 3ixtB1 PRO 120 HD3 -0.23 0.12 -0.02 -0.04 3.65 3.49 3ixtB1 SER 121 H -0.07 0.06 0.22 -0.55 8.46 8.13 3ixtB1 SER 121 HA -0.03 0.20 0.57 -0.75 4.49 4.48 3ixtB1 SER 121 HB2 -0.03 -0.06 0.19 -0.04 3.95 4.01 3ixtB1 SER 121 HB3 -0.04 0.15 0.17 -0.04 3.93 4.18 3ixtB1 ASP 122 H -0.02 0.20 0.19 -0.55 8.40 8.23 3ixtB1 ASP 122 HA -0.00 0.17 0.54 -0.75 4.63 4.58 3ixtB1 ASP 122 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 3ixtB1 ASP 122 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 3ixtB1 GLU 123 H -0.02 0.05 -0.09 -0.55 8.60 8.00 3ixtB1 GLU 123 HA -0.01 0.16 0.46 -0.75 4.29 4.14 3ixtB1 GLU 123 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 3ixtB1 GLU 123 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 3ixtB1 GLU 123 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 3ixtB1 GLU 123 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.28 3ixtB1 GLN 124 H -0.04 0.05 -0.29 -0.55 8.47 7.65 3ixtB1 GLN 124 HA -0.03 0.11 0.55 -0.75 4.36 4.23 3ixtB1 GLN 124 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.12 3ixtB1 GLN 124 HB3 -0.07 0.06 0.15 -0.04 2.02 2.12 3ixtB1 GLN 124 HG2 -0.07 0.29 -0.09 -0.04 2.40 2.49 3ixtB1 GLN 124 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 3ixtB1 GLN 124 HE21 -0.09 0.00 -0.13 -0.04 6.97 6.72 3ixtB1 GLN 124 HE22 -0.06 0.03 -0.19 -0.04 7.69 7.42 3ixtB1 LEU 125 H -0.04 0.38 -0.13 -0.55 8.37 8.03 3ixtB1 LEU 125 HA -0.03 0.08 0.36 -0.75 4.35 4.00 3ixtB1 LEU 125 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 3ixtB1 LEU 125 HB3 0.03 -0.01 0.03 -0.04 1.64 1.64 3ixtB1 LEU 125 HG -0.09 0.05 -0.01 -0.04 1.64 1.55 3ixtB1 LEU 125 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.89 3ixtB1 LEU 125 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.69 3ixtB1 LYS 126 H -0.01 0.18 -0.78 -0.55 8.42 7.25 3ixtB1 LYS 126 HA 0.00 0.11 0.65 -0.75 4.32 4.33 3ixtB1 LYS 126 HB2 -0.01 0.15 0.08 -0.04 1.87 2.05 3ixtB1 LYS 126 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 3ixtB1 LYS 126 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 3ixtB1 LYS 126 HG3 0.00 0.23 0.03 -0.04 1.46 1.68 3ixtB1 LYS 126 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 3ixtB1 LYS 126 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 3ixtB1 LYS 126 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 3ixtB1 LYS 126 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 3ixtB1 SER 127 H -0.02 0.35 -0.10 -0.55 8.46 8.14 3ixtB1 SER 127 HA -0.01 0.09 0.57 -0.75 4.49 4.39 3ixtB1 SER 127 HB2 -0.01 -0.03 0.13 -0.04 3.95 3.99 3ixtB1 SER 127 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 3ixtB1 GLY 128 H -0.01 0.19 -0.35 -0.55 8.43 7.71 3ixtB1 GLY 128 HA2 0.00 0.04 0.21 -0.51 4.01 3.76 3ixtB1 GLY 128 HA3 -0.00 0.18 0.71 -0.51 4.01 4.38 3ixtB1 THR 129 H -0.03 0.34 0.07 -0.55 8.28 8.11 3ixtB1 THR 129 HA -0.03 0.05 0.97 -0.75 4.39 4.62 3ixtB1 THR 129 HB -0.04 -0.02 -0.07 -0.04 4.32 4.15 3ixtB1 THR 129 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.98 3ixtB1 ALA 130 H -0.09 0.88 0.19 -0.55 8.40 8.83 3ixtB1 ALA 130 HA -0.23 0.10 0.90 -0.75 4.34 4.36 3ixtB1 ALA 130 HB3 -0.50 0.01 -0.11 -0.04 1.41 0.76 3ixtB1 SER 131 H -0.17 0.13 0.09 -0.55 8.46 7.96 3ixtB1 SER 131 HA -0.16 0.38 1.13 -0.75 4.49 5.09 3ixtB1 SER 131 HB2 -0.09 -0.07 0.09 -0.04 3.95 3.83 3ixtB1 SER 131 HB3 -0.07 0.04 -0.12 -0.04 3.93 3.73 3ixtB1 VAL 132 H -0.22 0.75 0.31 -0.55 8.24 8.53 3ixtB1 VAL 132 HA 0.03 0.26 0.92 -0.75 4.13 4.58 3ixtB1 VAL 132 HB -0.42 -0.09 0.11 -0.04 2.12 1.68 3ixtB1 VAL 132 HG13 0.51 -0.00 -0.12 -0.04 0.97 1.32 3ixtB1 VAL 132 HG23 -0.21 0.02 -0.06 -0.04 0.95 0.65 3ixtB1 VAL 133 H 0.26 0.61 0.27 -0.55 8.24 8.83 3ixtB1 VAL 133 HA 0.31 0.27 1.09 -0.75 4.13 5.05 3ixtB1 VAL 133 HB 0.18 -0.01 0.07 -0.04 2.12 2.32 3ixtB1 VAL 133 HG13 0.14 -0.02 -0.28 -0.04 0.97 0.77 3ixtB1 VAL 133 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 3ixtB1 CYS 134 H 0.48 0.67 0.36 -0.55 8.50 9.46 3ixtB1 CYS 134 HA 0.25 0.26 1.07 -0.75 4.58 5.41 3ixtB1 CYS 134 HB2 -0.15 -0.01 0.00 -0.04 2.97 2.77 3ixtB1 CYS 134 HB3 0.04 -0.09 0.12 -0.04 2.97 3.00 3ixtB1 LEU 135 H 0.24 0.75 0.32 -0.55 8.37 9.13 3ixtB1 LEU 135 HA 0.20 0.28 1.16 -0.75 4.35 5.23 3ixtB1 LEU 135 HB2 0.30 -0.01 -0.12 -0.04 1.64 1.77 3ixtB1 LEU 135 HB3 0.46 -0.05 0.07 -0.04 1.64 2.08 3ixtB1 LEU 135 HG 0.37 -0.01 -0.38 -0.04 1.64 1.58 3ixtB1 LEU 135 HD13 0.16 0.04 -0.08 -0.04 0.93 1.01 3ixtB1 LEU 135 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.86 3ixtB1 LEU 136 H 0.17 0.75 0.32 -0.55 8.37 9.06 3ixtB1 LEU 136 HA 0.08 0.29 0.93 -0.75 4.35 4.90 3ixtB1 LEU 136 HB2 0.16 -0.11 0.09 -0.04 1.64 1.74 3ixtB1 LEU 136 HB3 -0.16 0.02 -0.07 -0.04 1.64 1.40 3ixtB1 LEU 136 HG -0.01 -0.00 -0.17 -0.04 1.64 1.43 3ixtB1 LEU 136 HD13 -0.30 0.00 -0.20 -0.04 0.93 0.39 3ixtB1 LEU 136 HD23 -0.05 -0.06 -0.55 -0.04 0.89 0.19 3ixtB1 ASN 137 H 0.19 0.64 0.23 -0.55 8.53 9.03 3ixtB1 ASN 137 HA 0.19 0.06 0.90 -0.75 4.76 5.17 3ixtB1 ASN 137 HB2 0.33 0.00 -0.06 -0.04 2.88 3.11 3ixtB1 ASN 137 HB3 0.29 0.00 0.13 -0.04 2.79 3.17 3ixtB1 ASN 137 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 3ixtB1 ASN 137 HD22 0.20 0.01 -0.05 -0.04 7.74 7.86 3ixtB1 ASN 138 H 0.04 0.11 0.14 -0.55 8.53 8.27 3ixtB1 ASN 138 HA -0.06 -0.01 0.28 -0.75 4.76 4.21 3ixtB1 ASN 138 HB2 0.06 0.10 -0.15 -0.04 2.88 2.85 3ixtB1 ASN 138 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 3ixtB1 ASN 138 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 3ixtB1 ASN 138 HD22 0.05 0.05 -0.08 -0.04 7.74 7.72 3ixtB1 PHE 139 H -0.39 0.55 0.16 -0.55 8.34 8.11 3ixtB1 PHE 139 HA -0.01 0.26 0.72 -0.75 4.62 4.84 3ixtB1 PHE 139 HB2 -0.52 0.08 0.09 -0.04 3.15 2.75 3ixtB1 PHE 139 HB3 -0.20 -0.07 -0.34 -0.04 3.06 2.41 3ixtB1 PHE 139 HD2 0.04 0.07 -0.40 -0.04 7.28 6.95 3ixtB1 PHE 139 HE2 0.06 0.03 -0.15 -0.04 7.38 7.28 3ixtB1 PHE 139 HZ 0.04 -0.03 -0.23 -0.04 7.32 7.06 3ixtB1 TYR 140 H 0.39 0.62 0.33 -0.55 8.29 9.08 3ixtB1 TYR 140 HA 0.36 0.00 0.34 -0.75 4.56 4.51 3ixtB1 TYR 140 HB2 0.02 0.11 -0.13 -0.04 3.06 3.02 3ixtB1 TYR 140 HB3 0.10 0.07 -0.09 -0.04 2.98 3.02 3ixtB1 TYR 140 HD2 0.05 0.04 -0.16 -0.04 7.15 7.04 3ixtB1 TYR 140 HE2 0.11 0.02 0.02 -0.04 6.85 6.97 3ixtB1 PRO 141 HA -1.75 0.14 0.34 -0.51 4.44 2.66 3ixtB1 PRO 141 HB2 -0.25 -0.12 0.12 -0.04 2.28 1.99 3ixtB1 PRO 141 HB3 -0.40 0.09 0.14 -0.04 2.02 1.81 3ixtB1 PRO 141 HG2 -0.17 0.02 0.04 -0.04 2.03 1.88 3ixtB1 PRO 141 HG3 -0.10 0.06 0.10 -0.04 2.03 2.05 3ixtB1 PRO 141 HD2 0.01 0.08 0.56 -0.04 3.68 4.29 3ixtB1 PRO 141 HD3 0.10 0.12 0.15 -0.04 3.65 3.97 3ixtB1 ARG 142 H -0.28 0.12 0.13 -0.55 8.46 7.88 3ixtB1 ARG 142 HA -0.02 0.12 0.24 -0.75 4.34 3.93 3ixtB1 ARG 142 HB2 -1.00 0.01 0.08 -0.04 1.90 0.96 3ixtB1 ARG 142 HB3 -0.30 -0.03 0.06 -0.04 1.80 1.50 3ixtB1 ARG 142 HG2 -0.23 -0.01 -0.12 -0.04 1.67 1.26 3ixtB1 ARG 142 HG3 -0.53 0.01 0.03 -0.04 1.67 1.14 3ixtB1 ARG 142 HD2 -1.38 0.02 -0.01 -0.04 3.22 1.80 3ixtB1 ARG 142 HD3 -0.39 -0.02 -0.02 -0.04 3.22 2.76 3ixtB1 GLU 143 H -0.07 -0.04 -0.21 -0.55 8.60 7.73 3ixtB1 GLU 143 HA -0.01 0.04 0.39 -0.75 4.29 3.95 3ixtB1 GLU 143 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.95 3ixtB1 GLU 143 HB3 -0.07 0.03 -0.09 -0.04 1.99 1.82 3ixtB1 GLU 143 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.29 3ixtB1 GLU 143 HG3 -0.05 -0.04 -0.00 -0.04 2.34 2.20 3ixtB1 ALA 144 H -0.00 0.19 0.15 -0.55 8.40 8.19 3ixtB1 ALA 144 HA -0.04 0.14 0.60 -0.75 4.34 4.29 3ixtB1 ALA 144 HB3 -0.15 0.03 -0.13 -0.04 1.41 1.12 3ixtB1 LYS 145 H -0.06 0.64 0.29 -0.55 8.42 8.74 3ixtB1 LYS 145 HA -0.03 0.13 0.91 -0.75 4.32 4.57 3ixtB1 LYS 145 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 3ixtB1 LYS 145 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.85 3ixtB1 LYS 145 HG2 -0.03 0.03 -0.18 -0.04 1.46 1.23 3ixtB1 LYS 145 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 3ixtB1 LYS 145 HD2 -0.04 -0.02 -0.12 -0.04 1.69 1.47 3ixtB1 LYS 145 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.51 3ixtB1 LYS 145 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 3ixtB1 LYS 145 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3ixtB1 VAL 146 H -0.04 0.23 0.09 -0.55 8.24 7.97 3ixtB1 VAL 146 HA -0.14 0.38 0.98 -0.75 4.13 4.61 3ixtB1 VAL 146 HB -0.15 0.02 -0.15 -0.04 2.12 1.80 3ixtB1 VAL 146 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3ixtB1 VAL 146 HG23 -0.32 -0.01 -0.30 -0.04 0.95 0.27 3ixtB1 GLN 147 H -0.14 0.67 0.23 -0.55 8.47 8.68 3ixtB1 GLN 147 HA 0.00 0.14 0.95 -0.75 4.36 4.71 3ixtB1 GLN 147 HB2 -0.06 0.01 0.07 -0.04 2.15 2.13 3ixtB1 GLN 147 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.01 3ixtB1 GLN 147 HG2 0.01 0.04 -0.03 -0.04 2.40 2.37 3ixtB1 GLN 147 HG3 -0.03 -0.06 -0.23 -0.04 2.39 2.02 3ixtB1 GLN 147 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 3ixtB1 GLN 147 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 3ixtB1 TRP 148 H 0.24 0.15 0.17 -0.55 7.97 7.98 3ixtB1 TRP 148 HA 0.01 0.28 0.93 -0.75 4.62 5.09 3ixtB1 TRP 148 HB2 0.02 -0.07 0.09 -0.04 3.23 3.22 3ixtB1 TRP 148 HB3 0.03 0.03 -0.05 -0.04 3.23 3.19 3ixtB1 TRP 148 HD1 0.03 -0.01 -0.14 -0.04 7.22 7.06 3ixtB1 TRP 148 HE1 0.05 -0.04 -0.31 -0.04 10.20 9.85 3ixtB1 TRP 148 HE3 0.09 0.04 -0.08 -0.04 7.59 7.60 3ixtB1 TRP 148 HZ2 0.09 0.26 -0.01 -0.04 7.44 7.74 3ixtB1 TRP 148 HZ3 0.18 -0.01 -0.29 -0.04 7.13 6.96 3ixtB1 TRP 148 HH2 0.17 -0.02 -0.44 -0.04 7.19 6.85 3ixtB1 LYS 149 H 0.23 0.69 0.29 -0.55 8.42 9.08 3ixtB1 LYS 149 HA 0.05 0.31 0.65 -0.75 4.32 4.57 3ixtB1 LYS 149 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 3ixtB1 LYS 149 HB3 -0.02 -0.15 -0.21 -0.04 1.79 1.37 3ixtB1 LYS 149 HG2 0.01 0.06 -0.32 -0.04 1.46 1.16 3ixtB1 LYS 149 HG3 -0.01 0.01 -0.54 -0.04 1.46 0.89 3ixtB1 LYS 149 HD2 -0.03 -0.03 -0.18 -0.04 1.69 1.41 3ixtB1 LYS 149 HD3 -0.02 0.00 -0.20 -0.04 1.68 1.42 3ixtB1 LYS 149 HE2 -0.02 0.01 -0.15 -0.04 2.99 2.79 3ixtB1 LYS 149 HE3 -0.03 0.00 -0.18 -0.04 2.99 2.74 3ixtB1 VAL 150 H -0.07 0.65 0.09 -0.55 8.24 8.36 3ixtB1 VAL 150 HA -0.36 0.31 1.12 -0.75 4.13 4.45 3ixtB1 VAL 150 HB -0.34 0.05 0.15 -0.04 2.12 1.94 3ixtB1 VAL 150 HG13 -0.86 0.02 -0.11 -0.04 0.97 -0.02 3ixtB1 VAL 150 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.62 3ixtB1 ASP 151 H -0.22 0.52 0.19 -0.55 8.40 8.34 3ixtB1 ASP 151 HA -0.09 -0.02 0.36 -0.75 4.63 4.12 3ixtB1 ASP 151 HB2 -0.06 0.25 0.08 -0.04 2.71 2.94 3ixtB1 ASP 151 HB3 -0.03 0.03 0.26 -0.04 2.70 2.92 3ixtB1 ASN 152 H -0.07 0.07 -0.34 -0.55 8.53 7.63 3ixtB1 ASN 152 HA -0.04 -0.02 0.12 -0.75 4.76 4.07 3ixtB1 ASN 152 HB2 -0.03 0.27 -0.03 -0.04 2.88 3.05 3ixtB1 ASN 152 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.85 3ixtB1 ASN 152 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.85 3ixtB1 ASN 152 HD22 -0.02 0.06 -0.11 -0.04 7.74 7.63 3ixtB1 ALA 153 H -0.07 0.21 -0.73 -0.55 8.40 7.26 3ixtB1 ALA 153 HA -0.02 0.15 0.92 -0.75 4.34 4.63 3ixtB1 ALA 153 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 3ixtB1 LEU 154 H -0.01 0.15 0.07 -0.55 8.37 8.03 3ixtB1 LEU 154 HA 0.03 0.20 0.52 -0.75 4.35 4.35 3ixtB1 LEU 154 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3ixtB1 LEU 154 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 3ixtB1 LEU 154 HG 0.03 0.11 -0.25 -0.04 1.64 1.49 3ixtB1 LEU 154 HD13 0.05 0.00 0.11 -0.04 0.93 1.04 3ixtB1 LEU 154 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3ixtB1 GLN 155 H 0.10 0.45 0.32 -0.55 8.47 8.79 3ixtB1 GLN 155 HA 0.02 0.19 0.78 -0.75 4.36 4.60 3ixtB1 GLN 155 HB2 0.17 -0.10 0.04 -0.04 2.15 2.22 3ixtB1 GLN 155 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 3ixtB1 GLN 155 HG2 0.09 0.05 -0.20 -0.04 2.40 2.30 3ixtB1 GLN 155 HG3 0.05 -0.04 -0.13 -0.04 2.39 2.22 3ixtB1 GLN 155 HE21 -0.16 0.02 -0.03 -0.04 6.97 6.76 3ixtB1 GLN 155 HE22 -0.09 -0.18 0.04 -0.04 7.69 7.42 3ixtB1 SER 156 H 0.02 0.31 0.19 -0.55 8.46 8.43 3ixtB1 SER 156 HA 0.05 0.08 0.61 -0.75 4.49 4.47 3ixtB1 SER 156 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 3ixtB1 SER 156 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 3ixtB1 GLY 157 H 0.04 0.18 0.16 -0.55 8.43 8.26 3ixtB1 GLY 157 HA2 0.02 0.06 0.40 -0.51 4.01 3.97 3ixtB1 GLY 157 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 3ixtB1 ASN 158 H 0.01 -0.02 -0.53 -0.55 8.53 7.44 3ixtB1 ASN 158 HA -0.02 0.27 0.94 -0.75 4.76 5.20 3ixtB1 ASN 158 HB2 -0.06 0.09 0.24 -0.04 2.88 3.11 3ixtB1 ASN 158 HB3 -0.02 0.06 0.00 -0.04 2.79 2.80 3ixtB1 ASN 158 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 3ixtB1 ASN 158 HD22 -0.03 0.03 0.00 -0.04 7.74 7.71 3ixtB1 SER 159 H 0.01 0.14 -0.01 -0.55 8.46 8.05 3ixtB1 SER 159 HA -0.06 0.41 0.97 -0.75 4.49 5.05 3ixtB1 SER 159 HB2 0.16 0.03 -0.12 -0.04 3.95 3.98 3ixtB1 SER 159 HB3 -0.15 -0.02 -0.19 -0.04 3.93 3.53 3ixtB1 GLN 160 H 0.06 0.45 0.32 -0.55 8.47 8.75 3ixtB1 GLN 160 HA 0.06 0.15 0.82 -0.75 4.36 4.64 3ixtB1 GLN 160 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 3ixtB1 GLN 160 HB3 0.04 0.05 0.02 -0.04 2.02 2.08 3ixtB1 GLN 160 HG2 0.03 0.03 0.04 -0.04 2.40 2.45 3ixtB1 GLN 160 HG3 0.02 -0.00 -0.49 -0.04 2.39 1.87 3ixtB1 GLN 160 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 3ixtB1 GLN 160 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 3ixtB1 GLU 161 H 0.06 0.22 0.22 -0.55 8.60 8.55 3ixtB1 GLU 161 HA 0.11 0.47 1.26 -0.75 4.29 5.37 3ixtB1 GLU 161 HB2 0.07 -0.03 0.10 -0.04 2.09 2.18 3ixtB1 GLU 161 HB3 0.08 0.02 0.00 -0.04 1.99 2.05 3ixtB1 GLU 161 HG2 0.13 0.04 -0.11 -0.04 2.34 2.37 3ixtB1 GLU 161 HG3 0.11 -0.11 -0.29 -0.04 2.34 2.01 3ixtB1 SER 162 H 0.09 0.53 0.35 -0.55 8.46 8.88 3ixtB1 SER 162 HA 0.05 0.15 0.88 -0.75 4.49 4.82 3ixtB1 SER 162 HB2 0.05 0.02 -0.05 -0.04 3.95 3.93 3ixtB1 SER 162 HB3 0.06 -0.05 0.12 -0.04 3.93 4.02 3ixtB1 VAL 163 H 0.06 0.19 0.14 -0.55 8.24 8.08 3ixtB1 VAL 163 HA 0.10 0.22 1.17 -0.75 4.13 4.87 3ixtB1 VAL 163 HB 0.09 -0.02 -0.01 -0.04 2.12 2.14 3ixtB1 VAL 163 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 3ixtB1 VAL 163 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.84 3ixtB1 THR 164 H 0.08 0.67 0.39 -0.55 8.28 8.87 3ixtB1 THR 164 HA 0.06 0.04 0.47 -0.75 4.39 4.20 3ixtB1 THR 164 HB 0.03 -0.26 0.31 -0.04 4.32 4.37 3ixtB1 THR 164 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 3ixtB1 GLU 165 H 0.06 0.09 0.16 -0.55 8.60 8.36 3ixtB1 GLU 165 HA 0.16 0.09 0.73 -0.75 4.29 4.51 3ixtB1 GLU 165 HB2 0.09 0.02 0.08 -0.04 2.09 2.23 3ixtB1 GLU 165 HB3 0.29 0.04 0.08 -0.04 1.99 2.36 3ixtB1 GLU 165 HG2 0.10 -0.05 0.08 -0.04 2.34 2.43 3ixtB1 GLU 165 HG3 0.14 -0.01 0.05 -0.04 2.34 2.48 3ixtB1 GLN 166 H -0.26 0.07 0.09 -0.55 8.47 7.82 3ixtB1 GLN 166 HA -0.80 0.10 0.15 -0.75 4.36 3.06 3ixtB1 GLN 166 HB2 -0.55 -0.04 0.09 -0.04 2.15 1.61 3ixtB1 GLN 166 HB3 -1.98 0.00 0.05 -0.04 2.02 0.05 3ixtB1 GLN 166 HG2 -0.51 0.15 -0.14 -0.04 2.40 1.86 3ixtB1 GLN 166 HG3 -0.71 0.05 -0.22 -0.04 2.39 1.47 3ixtB1 GLN 166 HE21 0.04 0.16 0.18 -0.04 6.97 7.31 3ixtB1 GLN 166 HE22 -0.24 0.54 0.19 -0.04 7.69 8.14 3ixtB1 ASP 167 H -0.43 0.46 0.18 -0.55 8.40 8.06 3ixtB1 ASP 167 HA -0.18 0.13 0.62 -0.75 4.63 4.46 3ixtB1 ASP 167 HB2 -0.19 0.28 0.21 -0.04 2.71 2.98 3ixtB1 ASP 167 HB3 -0.17 -0.41 0.20 -0.04 2.70 2.27 3ixtB1 SER 168 H -0.06 0.17 0.19 -0.55 8.46 8.21 3ixtB1 SER 168 HA -0.00 0.32 0.47 -0.75 4.49 4.53 3ixtB1 SER 168 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 3ixtB1 SER 168 HB3 0.06 0.00 0.15 -0.04 3.93 4.11 3ixtB1 LYS 169 H -0.07 -0.16 -0.36 -0.55 8.42 7.28 3ixtB1 LYS 169 HA -0.02 0.26 0.97 -0.75 4.32 4.78 3ixtB1 LYS 169 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.79 3ixtB1 LYS 169 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.76 3ixtB1 LYS 169 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.44 3ixtB1 LYS 169 HG3 -0.01 -0.07 -0.26 -0.04 1.46 1.08 3ixtB1 LYS 169 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 3ixtB1 LYS 169 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3ixtB1 LYS 169 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 3ixtB1 LYS 169 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 3ixtB1 ASP 170 H -0.08 -0.05 0.07 -0.55 8.40 7.79 3ixtB1 ASP 170 HA -0.07 0.30 0.92 -0.75 4.63 5.03 3ixtB1 ASP 170 HB2 -0.06 0.09 0.11 -0.04 2.71 2.81 3ixtB1 ASP 170 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.62 3ixtB1 SER 171 H -0.15 -0.01 -0.11 -0.55 8.46 7.65 3ixtB1 SER 171 HA -0.25 0.29 0.35 -0.75 4.49 4.12 3ixtB1 SER 171 HB2 -0.23 0.19 -0.10 -0.04 3.95 3.78 3ixtB1 SER 171 HB3 -0.23 0.04 0.13 -0.04 3.93 3.83 3ixtB1 THR 172 H -0.21 -0.13 -0.18 -0.55 8.28 7.21 3ixtB1 THR 172 HA -0.17 0.31 0.82 -0.75 4.39 4.60 3ixtB1 THR 172 HB -0.12 0.11 -0.09 -0.04 4.32 4.18 3ixtB1 THR 172 HG23 -0.06 0.04 -0.30 -0.04 1.22 0.86 3ixtB1 TYR 173 H -0.30 0.79 0.31 -0.55 8.29 8.53 3ixtB1 TYR 173 HA -0.24 0.17 0.81 -0.75 4.56 4.55 3ixtB1 TYR 173 HB2 -0.79 0.05 -0.04 -0.04 3.06 2.25 3ixtB1 TYR 173 HB3 -0.29 0.03 0.01 -0.04 2.98 2.69 3ixtB1 TYR 173 HD2 -0.11 0.18 -0.14 -0.04 7.15 7.04 3ixtB1 TYR 173 HE2 -0.02 -0.08 0.02 -0.04 6.85 6.72 3ixtB1 SER 174 H -0.03 0.21 0.21 -0.55 8.46 8.31 3ixtB1 SER 174 HA 0.07 0.27 0.86 -0.75 4.49 4.93 3ixtB1 SER 174 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 3ixtB1 SER 174 HB3 0.10 0.12 0.10 -0.04 3.93 4.21 3ixtB1 LEU 175 H 0.36 0.61 0.37 -0.55 8.37 9.17 3ixtB1 LEU 175 HA 0.16 0.31 1.18 -0.75 4.35 5.25 3ixtB1 LEU 175 HB2 0.33 0.01 -0.15 -0.04 1.64 1.79 3ixtB1 LEU 175 HB3 0.29 -0.03 0.00 -0.04 1.64 1.86 3ixtB1 LEU 175 HG 0.12 0.01 -0.10 -0.04 1.64 1.63 3ixtB1 LEU 175 HD13 0.09 -0.00 -0.13 -0.04 0.93 0.85 3ixtB1 LEU 175 HD23 0.08 -0.01 -0.51 -0.04 0.89 0.41 3ixtB1 SER 176 H 0.12 0.51 0.38 -0.55 8.46 8.91 3ixtB1 SER 176 HA 0.15 0.35 1.12 -0.75 4.49 5.36 3ixtB1 SER 176 HB2 0.11 0.02 0.03 -0.04 3.95 4.06 3ixtB1 SER 176 HB3 0.09 -0.01 -0.04 -0.04 3.93 3.92 3ixtB1 SER 177 H 0.21 0.67 0.33 -0.55 8.46 9.13 3ixtB1 SER 177 HA 0.21 0.37 1.12 -0.75 4.49 5.43 3ixtB1 SER 177 HB2 0.15 -0.01 -0.12 -0.04 3.95 3.92 3ixtB1 SER 177 HB3 0.26 -0.06 0.10 -0.04 3.93 4.19 3ixtB1 THR 178 H 0.16 0.67 0.32 -0.55 8.28 8.87 3ixtB1 THR 178 HA 0.13 0.32 1.04 -0.75 4.39 5.13 3ixtB1 THR 178 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 3ixtB1 THR 178 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.88 3ixtB1 LEU 179 H -0.39 0.71 0.34 -0.55 8.37 8.49 3ixtB1 LEU 179 HA -0.41 0.23 1.03 -0.75 4.35 4.44 3ixtB1 LEU 179 HB2 -2.29 -0.05 0.03 -0.04 1.64 -0.70 3ixtB1 LEU 179 HB3 -1.15 -0.04 0.20 -0.04 1.64 0.60 3ixtB1 LEU 179 HG -0.34 0.01 -0.27 -0.04 1.64 1.00 3ixtB1 LEU 179 HD13 -0.33 0.11 -0.07 -0.04 0.93 0.59 3ixtB1 LEU 179 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 3ixtB1 THR 180 H -0.16 0.55 0.26 -0.55 8.28 8.38 3ixtB1 THR 180 HA -0.14 0.26 1.20 -0.75 4.39 4.96 3ixtB1 THR 180 HB -0.06 0.01 0.09 -0.04 4.32 4.32 3ixtB1 THR 180 HG23 -0.06 -0.02 -0.23 -0.04 1.22 0.87 3ixtB1 LEU 181 H -0.10 0.77 0.36 -0.55 8.37 8.85 3ixtB1 LEU 181 HA -0.01 0.18 0.93 -0.75 4.35 4.70 3ixtB1 LEU 181 HB2 0.05 0.00 -0.02 -0.04 1.64 1.63 3ixtB1 LEU 181 HB3 0.09 -0.06 0.07 -0.04 1.64 1.70 3ixtB1 LEU 181 HG -0.03 -0.03 -0.33 -0.04 1.64 1.22 3ixtB1 LEU 181 HD13 0.27 -0.00 -0.17 -0.04 0.93 0.99 3ixtB1 LEU 181 HD23 0.01 0.05 -0.07 -0.04 0.89 0.84 3ixtB1 SER 182 H 0.03 0.13 0.18 -0.55 8.46 8.26 3ixtB1 SER 182 HA 0.00 0.23 0.85 -0.75 4.49 4.82 3ixtB1 SER 182 HB2 0.02 0.11 0.19 -0.04 3.95 4.23 3ixtB1 SER 182 HB3 0.02 0.10 0.18 -0.04 3.93 4.19 3ixtB1 LYS 183 H 0.02 0.56 -0.03 -0.55 8.42 8.42 3ixtB1 LYS 183 HA 0.10 0.05 0.20 -0.75 4.32 3.91 3ixtB1 LYS 183 HB2 0.02 -0.03 -0.17 -0.04 1.87 1.65 3ixtB1 LYS 183 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 3ixtB1 LYS 183 HG2 0.09 -0.03 -0.19 -0.04 1.46 1.29 3ixtB1 LYS 183 HG3 0.09 -0.02 -0.00 -0.04 1.46 1.49 3ixtB1 LYS 183 HD2 0.03 0.33 0.09 -0.04 1.69 2.10 3ixtB1 LYS 183 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 3ixtB1 LYS 183 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.90 3ixtB1 LYS 183 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 3ixtB1 ALA 184 H 0.05 0.08 -0.32 -0.55 8.40 7.67 3ixtB1 ALA 184 HA 0.05 0.11 0.32 -0.75 4.34 4.07 3ixtB1 ALA 184 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3ixtB1 ASP 185 H 0.08 0.04 -0.10 -0.55 8.40 7.87 3ixtB1 ASP 185 HA 0.08 0.08 0.40 -0.75 4.63 4.44 3ixtB1 ASP 185 HB2 0.10 -0.09 0.17 -0.04 2.71 2.85 3ixtB1 ASP 185 HB3 0.17 0.04 -0.03 -0.04 2.70 2.84 3ixtB1 TYR 186 H 0.23 0.45 -0.40 -0.55 8.29 8.02 3ixtB1 TYR 186 HA 0.26 0.01 0.32 -0.75 4.56 4.40 3ixtB1 TYR 186 HB2 0.02 -0.06 -0.07 -0.04 3.06 2.90 3ixtB1 TYR 186 HB3 0.03 0.14 0.09 -0.04 2.98 3.20 3ixtB1 TYR 186 HD2 -0.13 0.00 -0.07 -0.04 7.15 6.91 3ixtB1 TYR 186 HE2 -0.43 -0.01 -0.07 -0.04 6.85 6.30 3ixtB1 GLU 187 H 0.12 0.55 -0.02 -0.55 8.60 8.71 3ixtB1 GLU 187 HA -0.17 0.08 0.44 -0.75 4.29 3.89 3ixtB1 GLU 187 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 3ixtB1 GLU 187 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.03 3ixtB1 GLU 187 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3ixtB1 GLU 187 HG3 0.10 -0.05 0.01 -0.04 2.34 2.36 3ixtB1 LYS 188 H 0.00 0.22 -1.01 -0.55 8.42 7.07 3ixtB1 LYS 188 HA -0.14 0.04 0.56 -0.75 4.32 4.02 3ixtB1 LYS 188 HB2 -0.09 0.01 0.07 -0.04 1.87 1.81 3ixtB1 LYS 188 HB3 -0.24 0.29 0.12 -0.04 1.79 1.92 3ixtB1 LYS 188 HG2 -0.62 -0.03 0.02 -0.04 1.46 0.79 3ixtB1 LYS 188 HG3 -0.20 -0.04 0.10 -0.04 1.46 1.28 3ixtB1 LYS 188 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 3ixtB1 LYS 188 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.58 3ixtB1 LYS 188 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 3ixtB1 LYS 188 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 3ixtB1 HIS 189 H 0.00 0.50 -0.16 -0.55 8.41 8.21 3ixtB1 HIS 189 HA -0.07 0.14 0.92 -0.75 4.63 4.87 3ixtB1 HIS 189 HB2 -0.14 0.07 -0.04 -0.04 3.26 3.10 3ixtB1 HIS 189 HB3 -0.28 -0.17 -0.02 -0.04 3.20 2.70 3ixtB1 HIS 189 HD2 -0.09 -0.03 -0.04 -0.04 6.97 6.76 3ixtB1 HIS 189 HE1 0.01 -0.07 -0.03 -0.04 7.75 7.61 3ixtB1 LYS 190 H -0.02 0.03 0.12 -0.55 8.42 8.00 3ixtB1 LYS 190 HA 0.02 0.25 0.76 -0.75 4.32 4.60 3ixtB1 LYS 190 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 3ixtB1 LYS 190 HB3 -0.03 -0.13 0.21 -0.04 1.79 1.79 3ixtB1 LYS 190 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 3ixtB1 LYS 190 HG3 0.01 0.10 -0.00 -0.04 1.46 1.52 3ixtB1 LYS 190 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 3ixtB1 LYS 190 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3ixtB1 LYS 190 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 3ixtB1 LYS 190 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 3ixtB1 VAL 191 H -0.11 0.05 0.21 -0.55 8.24 7.84 3ixtB1 VAL 191 HA -0.08 0.32 0.89 -0.75 4.13 4.50 3ixtB1 VAL 191 HB -0.07 0.06 -0.03 -0.04 2.12 2.05 3ixtB1 VAL 191 HG13 -0.03 0.01 -0.00 -0.04 0.97 0.90 3ixtB1 VAL 191 HG23 -0.10 -0.00 -0.00 -0.04 0.95 0.80 3ixtB1 TYR 192 H -0.28 0.65 0.38 -0.55 8.29 8.49 3ixtB1 TYR 192 HA -0.05 0.20 1.05 -0.75 4.56 5.00 3ixtB1 TYR 192 HB2 -1.15 0.02 0.14 -0.04 3.06 2.02 3ixtB1 TYR 192 HB3 0.01 -0.00 -0.02 -0.04 2.98 2.92 3ixtB1 TYR 192 HD2 -0.13 0.03 -0.15 -0.04 7.15 6.86 3ixtB1 TYR 192 HE2 -0.06 0.10 -0.19 -0.04 6.85 6.66 3ixtB1 ALA 193 H 0.12 0.67 0.34 -0.55 8.40 8.98 3ixtB1 ALA 193 HA 0.02 0.27 1.15 -0.75 4.34 5.03 3ixtB1 ALA 193 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 3ixtB1 CYS 194 H -0.13 0.88 0.32 -0.55 8.50 9.03 3ixtB1 CYS 194 HA -0.66 0.18 0.96 -0.75 4.58 4.30 3ixtB1 CYS 194 HB2 -0.88 -0.02 -0.10 -0.04 2.97 1.93 3ixtB1 CYS 194 HB3 -0.30 -0.00 0.15 -0.04 2.97 2.78 3ixtB1 GLU 195 H -0.27 0.70 0.23 -0.55 8.60 8.72 3ixtB1 GLU 195 HA -0.13 0.32 1.03 -0.75 4.29 4.75 3ixtB1 GLU 195 HB2 -0.09 -0.04 -0.11 -0.04 2.09 1.80 3ixtB1 GLU 195 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 3ixtB1 GLU 195 HG2 -0.08 -0.03 -0.43 -0.04 2.34 1.76 3ixtB1 GLU 195 HG3 -0.07 0.07 -0.24 -0.04 2.34 2.06 3ixtB1 VAL 196 H -0.12 0.79 0.34 -0.55 8.24 8.71 3ixtB1 VAL 196 HA -0.13 0.25 0.97 -0.75 4.13 4.46 3ixtB1 VAL 196 HB -0.12 -0.02 0.13 -0.04 2.12 2.06 3ixtB1 VAL 196 HG13 -0.16 -0.02 -0.25 -0.04 0.97 0.51 3ixtB1 VAL 196 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 3ixtB1 THR 197 H -0.08 0.83 0.36 -0.55 8.28 8.83 3ixtB1 THR 197 HA -0.04 0.14 0.96 -0.75 4.39 4.69 3ixtB1 THR 197 HB -0.05 -0.05 0.17 -0.04 4.32 4.34 3ixtB1 THR 197 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 3ixtB1 HIS 198 H 0.01 0.32 0.13 -0.55 8.41 8.33 3ixtB1 HIS 198 HA -0.09 0.18 0.77 -0.75 4.63 4.74 3ixtB1 HIS 198 HB2 -0.23 0.05 -0.20 -0.04 3.26 2.85 3ixtB1 HIS 198 HB3 -0.11 -0.03 -0.05 -0.04 3.20 2.97 3ixtB1 HIS 198 HD2 -0.25 0.18 0.06 -0.04 6.97 6.93 3ixtB1 HIS 198 HE1 0.15 0.37 -0.05 -0.04 7.75 8.17 3ixtB1 GLN 199 H -1.05 0.26 0.12 -0.55 8.47 7.25 3ixtB1 GLN 199 HA -0.12 0.12 0.34 -0.75 4.36 3.95 3ixtB1 GLN 199 HB2 -0.26 -0.02 0.12 -0.04 2.15 1.95 3ixtB1 GLN 199 HB3 -0.29 0.05 0.13 -0.04 2.02 1.88 3ixtB1 GLN 199 HG2 -0.02 0.02 -0.10 -0.04 2.40 2.26 3ixtB1 GLN 199 HG3 -0.06 0.01 0.08 -0.04 2.39 2.38 3ixtB1 GLN 199 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 3ixtB1 GLN 199 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3ixtB1 GLY 200 H 0.60 0.09 -0.25 -0.55 8.43 8.32 3ixtB1 GLY 200 HA2 0.11 0.11 0.41 -0.51 4.01 4.12 3ixtB1 GLY 200 HA3 0.22 -0.01 0.08 -0.51 4.01 3.78 3ixtB1 LEU 201 H 0.09 0.44 -0.58 -0.55 8.37 7.77 3ixtB1 LEU 201 HA 0.02 0.12 0.91 -0.75 4.35 4.65 3ixtB1 LEU 201 HB2 0.01 -0.02 0.08 -0.04 1.64 1.68 3ixtB1 LEU 201 HB3 -0.01 0.11 -0.06 -0.04 1.64 1.64 3ixtB1 LEU 201 HG 0.05 -0.13 -0.16 -0.04 1.64 1.35 3ixtB1 LEU 201 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.73 3ixtB1 LEU 201 HD23 -0.03 0.07 -0.07 -0.04 0.89 0.83 3ixtB1 SER 202 H 0.00 0.15 0.12 -0.55 8.46 8.19 3ixtB1 SER 202 HA -0.00 0.12 0.51 -0.75 4.49 4.36 3ixtB1 SER 202 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 3ixtB1 SER 202 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 3ixtB1 SER 203 H -0.01 0.13 -0.09 -0.55 8.46 7.94 3ixtB1 SER 203 HA -0.02 0.18 0.56 -0.75 4.49 4.46 3ixtB1 SER 203 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 3ixtB1 SER 203 HB3 -0.02 0.03 -0.17 -0.04 3.93 3.73 3ixtB1 PRO 204 HA -0.05 0.22 0.48 -0.51 4.44 4.58 3ixtB1 PRO 204 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.19 3ixtB1 PRO 204 HB3 -0.05 0.03 -0.08 -0.04 2.02 1.88 3ixtB1 PRO 204 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 3ixtB1 PRO 204 HG3 -0.03 0.03 0.04 -0.04 2.03 2.02 3ixtB1 PRO 204 HD2 -0.03 0.09 0.14 -0.04 3.68 3.85 3ixtB1 PRO 204 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 3ixtB1 VAL 205 H -0.06 0.28 0.34 -0.55 8.24 8.26 3ixtB1 VAL 205 HA -0.06 0.12 0.76 -0.75 4.13 4.20 3ixtB1 VAL 205 HB -0.09 -0.04 0.19 -0.04 2.12 2.15 3ixtB1 VAL 205 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 3ixtB1 VAL 205 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 3ixtB1 THR 206 H -0.06 0.21 0.17 -0.55 8.28 8.05 3ixtB1 THR 206 HA -0.10 0.39 1.16 -0.75 4.39 5.09 3ixtB1 THR 206 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 3ixtB1 THR 206 HG23 -0.05 -0.03 -0.34 -0.04 1.22 0.76 3ixtB1 LYS 207 H -0.10 0.49 0.25 -0.55 8.42 8.51 3ixtB1 LYS 207 HA -0.03 0.16 0.93 -0.75 4.32 4.63 3ixtB1 LYS 207 HB2 -0.07 -0.01 0.02 -0.04 1.87 1.78 3ixtB1 LYS 207 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 3ixtB1 LYS 207 HG2 -0.10 -0.08 -0.20 -0.04 1.46 1.04 3ixtB1 LYS 207 HG3 -0.12 0.09 -0.23 -0.04 1.46 1.15 3ixtB1 LYS 207 HD2 -0.05 -0.03 0.08 -0.04 1.69 1.64 3ixtB1 LYS 207 HD3 -0.05 0.02 0.10 -0.04 1.68 1.71 3ixtB1 LYS 207 HE2 -0.21 0.33 0.15 -0.04 2.99 3.22 3ixtB1 LYS 207 HE3 -0.10 -0.05 0.08 -0.04 2.99 2.88 3ixtB1 SER 208 H 0.05 0.26 0.21 -0.55 8.46 8.43 3ixtB1 SER 208 HA 0.09 0.25 0.87 -0.75 4.49 4.95 3ixtB1 SER 208 HB2 -0.02 -0.02 -0.00 -0.04 3.95 3.87 3ixtB1 SER 208 HB3 -0.01 -0.06 -0.24 -0.04 3.93 3.58 3ixtB1 PHE 209 H -0.13 0.45 0.32 -0.55 8.34 8.43 3ixtB1 PHE 209 HA 0.07 0.06 0.48 -0.75 4.62 4.47 3ixtB1 PHE 209 HB2 0.08 0.03 0.10 -0.04 3.15 3.32 3ixtB1 PHE 209 HB3 0.08 0.12 -0.13 -0.04 3.06 3.09 3ixtB1 PHE 209 HD2 0.14 0.05 -0.49 -0.04 7.28 6.95 3ixtB1 PHE 209 HE2 0.18 -0.00 -0.19 -0.04 7.38 7.33 3ixtB1 PHE 209 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 3ixtB1 ASN 210 H 0.22 0.17 0.15 -0.55 8.53 8.53 3ixtB1 ASN 210 HA 0.07 0.17 0.87 -0.75 4.76 5.12 3ixtB1 ASN 210 HB2 0.11 0.00 0.13 -0.04 2.88 3.08 3ixtB1 ASN 210 HB3 0.07 0.07 -0.01 -0.04 2.79 2.88 3ixtB1 ASN 210 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 3ixtB1 ASN 210 HD22 0.06 0.03 0.02 -0.04 7.74 7.80 3ixtB1 ARG 211 H 0.15 0.77 0.26 -0.55 8.46 9.09 3ixtB1 ARG 211 HA 0.37 0.02 0.11 -0.75 4.34 4.09 3ixtB1 ARG 211 HB2 0.10 0.16 0.18 -0.04 1.90 2.30 3ixtB1 ARG 211 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 3ixtB1 ARG 211 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.59 3ixtB1 ARG 211 HG3 -0.25 -0.07 0.00 -0.04 1.67 1.32 3ixtB1 ARG 211 HD2 -0.85 -0.13 -0.17 -0.04 3.22 2.03 3ixtB1 ARG 211 HD3 -0.27 0.40 0.12 -0.04 3.22 3.43