============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 11 0.840 31.092 22.480 72.004 -99.200 -91.000 HIS 16 0.900 32.692 28.333 70.861 -99.200 -91.000 TYR 24 0.840 28.437 26.325 73.600 -99.200 -91.000 PHE 26 1.000 35.092 21.635 65.282 -99.200 -91.000 TYR 29 0.840 35.632 29.783 61.025 -99.200 -91.000 TRP 30 1.040 39.994 24.237 55.752 -99.200 -91.000 TRP6 30 1.020 37.741 23.627 56.158 -99.200 -91.000 PHE 41 1.000 27.992 26.342 55.907 -99.200 -91.000 HIS 44 0.900 28.138 17.516 58.234 -99.200 -91.000 HIS 49 0.900 34.018 14.464 60.711 -99.200 -91.000 TYR 53 0.840 32.711 17.839 52.853 -99.200 -91.000 PHE 68 1.000 31.170 30.532 55.897 -99.200 -91.000 HIS 70 0.900 27.024 25.290 60.810 -99.200 -91.000 HIS 72 0.900 24.814 20.688 58.463 -99.200 -91.000 HIS 75 0.900 24.553 15.058 61.430 -99.200 -91.000 PHE 88 1.000 16.734 18.642 56.013 -99.200 -91.000 HIS 89 0.900 13.931 26.838 58.410 -99.200 -91.000 PHE 91 1.000 19.943 19.112 60.130 -99.200 -91.000 HIS 98 0.900 29.653 29.242 60.534 -99.200 -91.000 TYR 106 0.840 36.507 37.960 56.093 -99.200 -91.000 PHE 112 1.000 30.689 31.238 44.253 -99.200 -91.000 HIS 116 0.900 28.172 13.771 49.566 -99.200 -91.000 HIS 133 0.900 22.673 36.370 50.974 -99.200 -91.000 PHE 134 1.000 23.306 31.875 50.040 -99.200 -91.000 TYR 170 0.840 31.504 6.029 56.206 -99.200 -91.000 PHE 185 1.000 18.592 13.022 60.469 -99.200 -91.000 PHE 207 1.000 21.315 23.677 39.499 -99.200 -91.000 TYR 224 0.840 20.305 11.990 34.291 -99.200 -91.000 TYR 240 0.840 32.641 13.028 37.833 -99.200 -91.000 TYR 244 0.840 30.146 1.894 43.872 -99.200 -91.000 HIS 245 0.900 25.813 9.590 48.416 -99.200 -91.000 HIS 248 0.900 33.078 14.477 48.886 -99.200 -91.000 PHE 259 1.000 39.746 17.482 45.602 -99.200 -91.000 HIS 260 0.900 40.346 21.083 35.668 -99.200 -91.000 TRP 265 1.040 29.967 26.084 37.970 -99.200 -91.000 TRP6 265 1.020 29.026 27.203 39.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jweA1 SER 16 HA -0.01 -0.04 0.19 -0.75 4.49 3.88 3jweA1 SER 16 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 3jweA1 SER 16 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 3jweA1 PRO 17 HA -0.02 0.05 0.49 -0.51 4.44 4.44 3jweA1 PRO 17 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.18 3jweA1 PRO 17 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 3jweA1 PRO 17 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 3jweA1 PRO 17 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 3jweA1 PRO 17 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 3jweA1 PRO 17 HD3 -0.01 0.11 0.13 -0.04 3.65 3.83 3jweA1 ARG 18 H -0.10 0.07 0.16 -0.55 8.46 8.04 3jweA1 ARG 18 HA -0.07 0.10 0.49 -0.75 4.34 4.10 3jweA1 ARG 18 HB2 -0.57 -0.07 0.13 -0.04 1.90 1.36 3jweA1 ARG 18 HB3 -0.31 0.03 0.01 -0.04 1.80 1.49 3jweA1 ARG 18 HG2 -0.08 0.04 0.08 -0.04 1.67 1.67 3jweA1 ARG 18 HG3 -0.19 -0.00 0.05 -0.04 1.67 1.48 3jweA1 ARG 18 HD2 -0.04 0.02 0.05 -0.04 3.22 3.21 3jweA1 ARG 18 HD3 0.01 0.04 0.02 -0.04 3.22 3.26 3jweA1 ARG 19 H -0.06 0.18 0.17 -0.55 8.46 8.20 3jweA1 ARG 19 HA -0.32 0.19 0.80 -0.75 4.34 4.25 3jweA1 ARG 19 HB2 -0.09 -0.01 -0.03 -0.04 1.90 1.74 3jweA1 ARG 19 HB3 -0.15 -0.05 -0.20 -0.04 1.80 1.36 3jweA1 ARG 19 HG2 -0.13 0.02 -0.61 -0.04 1.67 0.91 3jweA1 ARG 19 HG3 -0.10 0.02 -0.54 -0.04 1.67 1.01 3jweA1 ARG 19 HD2 -0.06 -0.00 -0.08 -0.04 3.22 3.04 3jweA1 ARG 19 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.04 3jweA1 THR 20 H -0.50 0.52 0.12 -0.55 8.28 7.87 3jweA1 THR 20 HA -0.23 0.20 0.44 -0.75 4.39 4.05 3jweA1 THR 20 HB -0.21 0.12 0.16 -0.04 4.32 4.35 3jweA1 THR 20 HG23 -0.66 0.11 0.04 -0.04 1.22 0.68 3jweA1 PRO 21 HA -0.04 0.07 0.34 -0.51 4.44 4.30 3jweA1 PRO 21 HB2 -0.05 0.05 0.01 -0.04 2.28 2.26 3jweA1 PRO 21 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.05 3jweA1 PRO 21 HG2 0.01 0.18 0.02 -0.04 2.03 2.20 3jweA1 PRO 21 HG3 0.03 -0.05 0.04 -0.04 2.03 2.01 3jweA1 PRO 21 HD2 -0.03 0.08 0.09 -0.04 3.68 3.77 3jweA1 PRO 21 HD3 0.07 0.15 -0.09 -0.04 3.65 3.73 3jweA1 GLN 22 H -0.12 -0.03 -0.91 -0.55 8.47 6.86 3jweA1 GLN 22 HA -0.08 0.18 0.63 -0.75 4.36 4.34 3jweA1 GLN 22 HB2 -0.14 -0.05 0.01 -0.04 2.15 1.93 3jweA1 GLN 22 HB3 -0.10 0.02 0.10 -0.04 2.02 2.00 3jweA1 GLN 22 HG2 -0.12 -0.02 -0.10 -0.04 2.40 2.12 3jweA1 GLN 22 HG3 -0.10 0.09 -0.23 -0.04 2.39 2.11 3jweA1 GLN 22 HE21 -0.08 0.34 0.04 -0.04 6.97 7.22 3jweA1 GLN 22 HE22 -0.09 0.02 -0.15 -0.04 7.69 7.43 3jweA1 SER 23 H -0.10 0.45 -0.30 -0.55 8.46 7.97 3jweA1 SER 23 HA -0.10 0.05 0.19 -0.75 4.49 3.88 3jweA1 SER 23 HB2 -0.07 0.08 -0.11 -0.04 3.95 3.82 3jweA1 SER 23 HB3 -0.06 -0.02 0.12 -0.04 3.93 3.92 3jweA1 ILE 24 H -0.19 -0.02 -0.42 -0.55 8.25 7.07 3jweA1 ILE 24 HA -0.11 0.25 0.83 -0.75 4.18 4.39 3jweA1 ILE 24 HB -0.19 -0.11 0.03 -0.04 1.89 1.58 3jweA1 ILE 24 HG12 -0.08 0.03 -0.03 -0.04 1.49 1.36 3jweA1 ILE 24 HG13 -0.12 0.23 -0.11 -0.04 1.21 1.17 3jweA1 ILE 24 HG23 -0.08 0.03 -0.10 -0.04 0.93 0.75 3jweA1 ILE 24 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.68 3jweA1 PRO 25 HA -0.17 0.26 0.49 -0.51 4.44 4.51 3jweA1 PRO 25 HB2 -0.04 -0.12 0.09 -0.04 2.28 2.17 3jweA1 PRO 25 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 3jweA1 PRO 25 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 3jweA1 PRO 25 HG3 -0.06 0.11 0.04 -0.04 2.03 2.07 3jweA1 PRO 25 HD2 -0.06 0.05 0.21 -0.04 3.68 3.84 3jweA1 PRO 25 HD3 -0.08 0.33 0.32 -0.04 3.65 4.18 3jweA1 TYR 26 H -0.16 0.72 0.31 -0.55 8.29 8.61 3jweA1 TYR 26 HA -0.04 0.08 0.34 -0.75 4.56 4.18 3jweA1 TYR 26 HB2 -0.50 0.01 0.04 -0.04 3.06 2.56 3jweA1 TYR 26 HB3 -0.54 0.01 -0.01 -0.04 2.98 2.39 3jweA1 TYR 26 HD2 -0.22 0.01 -0.24 -0.04 7.15 6.65 3jweA1 TYR 26 HE2 0.03 0.05 -0.20 -0.04 6.85 6.69 3jweA1 GLN 27 H -0.00 0.02 -0.47 -0.55 8.47 7.48 3jweA1 GLN 27 HA 0.15 0.16 0.58 -0.75 4.36 4.49 3jweA1 GLN 27 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 3jweA1 GLN 27 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 3jweA1 GLN 27 HG2 -0.00 -0.09 -0.01 -0.04 2.40 2.25 3jweA1 GLN 27 HG3 0.02 0.06 -0.10 -0.04 2.39 2.33 3jweA1 GLN 27 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 3jweA1 GLN 27 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 3jweA1 ASP 28 H 0.03 0.34 -0.22 -0.55 8.40 8.01 3jweA1 ASP 28 HA 0.06 0.10 0.56 -0.75 4.63 4.59 3jweA1 ASP 28 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 3jweA1 ASP 28 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 3jweA1 LEU 29 H 0.17 0.31 -0.73 -0.55 8.37 7.58 3jweA1 LEU 29 HA 0.18 0.14 0.76 -0.75 4.35 4.67 3jweA1 LEU 29 HB2 0.27 -0.04 -0.10 -0.04 1.64 1.72 3jweA1 LEU 29 HB3 0.45 0.07 -0.04 -0.04 1.64 2.07 3jweA1 LEU 29 HG 0.08 -0.01 -0.50 -0.04 1.64 1.17 3jweA1 LEU 29 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 3jweA1 LEU 29 HD23 0.23 0.02 0.05 -0.04 0.89 1.15 3jweA1 PRO 30 HA 0.10 0.09 0.56 -0.51 4.44 4.68 3jweA1 PRO 30 HB2 -0.03 -0.00 -0.00 -0.04 2.28 2.21 3jweA1 PRO 30 HB3 0.15 0.03 0.06 -0.04 2.02 2.22 3jweA1 PRO 30 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 3jweA1 PRO 30 HG3 0.07 0.04 0.07 -0.04 2.03 2.16 3jweA1 PRO 30 HD2 0.06 0.09 0.27 -0.04 3.68 4.05 3jweA1 PRO 30 HD3 0.15 0.12 0.24 -0.04 3.65 4.12 3jweA1 HIS 31 H -0.15 0.27 0.29 -0.55 8.41 8.27 3jweA1 HIS 31 HA -0.01 0.07 0.76 -0.75 4.63 4.70 3jweA1 HIS 31 HB2 0.07 -0.04 0.09 -0.04 3.26 3.34 3jweA1 HIS 31 HB3 0.26 0.05 -0.23 -0.04 3.20 3.24 3jweA1 HIS 31 HD2 -0.05 -0.09 -0.31 -0.04 6.97 6.48 3jweA1 HIS 31 HE1 0.14 -0.02 0.02 -0.04 7.75 7.84 3jweA1 LEU 32 H 0.02 0.51 0.36 -0.55 8.37 8.72 3jweA1 LEU 32 HA -0.15 0.15 0.64 -0.75 4.35 4.24 3jweA1 LEU 32 HB2 -0.15 0.03 0.03 -0.04 1.64 1.51 3jweA1 LEU 32 HB3 -0.20 0.08 -0.09 -0.04 1.64 1.38 3jweA1 LEU 32 HG -0.21 -0.03 -0.01 -0.04 1.64 1.35 3jweA1 LEU 32 HD13 -0.19 -0.02 -0.35 -0.04 0.93 0.33 3jweA1 LEU 32 HD23 -0.51 0.01 -0.12 -0.04 0.89 0.22 3jweA1 VAL 33 H -0.16 0.24 0.10 -0.55 8.24 7.87 3jweA1 VAL 33 HA -0.32 0.23 0.91 -0.75 4.13 4.19 3jweA1 VAL 33 HB -0.22 0.01 0.08 -0.04 2.12 1.94 3jweA1 VAL 33 HG13 -0.28 0.03 -0.26 -0.04 0.97 0.42 3jweA1 VAL 33 HG23 -0.80 -0.00 -0.18 -0.04 0.95 -0.07 3jweA1 ASN 34 H -0.14 0.64 0.21 -0.55 8.53 8.69 3jweA1 ASN 34 HA -0.08 0.18 0.54 -0.75 4.76 4.64 3jweA1 ASN 34 HB2 -0.05 -0.04 0.13 -0.04 2.88 2.87 3jweA1 ASN 34 HB3 -0.09 0.10 0.05 -0.04 2.79 2.81 3jweA1 ASN 34 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.92 3jweA1 ASN 34 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 3jweA1 ALA 35 H -0.03 0.16 0.13 -0.55 8.40 8.10 3jweA1 ALA 35 HA -0.03 0.16 0.35 -0.75 4.34 4.07 3jweA1 ALA 35 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3jweA1 ASP 36 H -0.03 -0.03 -0.39 -0.55 8.40 7.41 3jweA1 ASP 36 HA -0.01 0.21 0.62 -0.75 4.63 4.69 3jweA1 ASP 36 HB2 -0.02 -0.08 -0.01 -0.04 2.71 2.56 3jweA1 ASP 36 HB3 -0.01 0.05 0.12 -0.04 2.70 2.83 3jweA1 GLY 37 H -0.04 0.58 -0.36 -0.55 8.43 8.06 3jweA1 GLY 37 HA2 -0.07 0.09 0.21 -0.51 4.01 3.73 3jweA1 GLY 37 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 3jweA1 GLN 38 H -0.04 -0.07 -0.27 -0.55 8.47 7.55 3jweA1 GLN 38 HA 0.05 0.20 0.75 -0.75 4.36 4.61 3jweA1 GLN 38 HB2 -0.00 -0.11 -0.05 -0.04 2.15 1.95 3jweA1 GLN 38 HB3 0.04 0.04 -0.07 -0.04 2.02 2.00 3jweA1 GLN 38 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 3jweA1 GLN 38 HG3 0.01 0.10 -0.26 -0.04 2.39 2.20 3jweA1 GLN 38 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 3jweA1 GLN 38 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 3jweA1 TYR 39 H 0.15 0.15 0.18 -0.55 8.29 8.22 3jweA1 TYR 39 HA -0.20 0.24 0.78 -0.75 4.56 4.63 3jweA1 TYR 39 HB2 -0.70 -0.05 0.14 -0.04 3.06 2.41 3jweA1 TYR 39 HB3 -1.34 0.07 -0.09 -0.04 2.98 1.58 3jweA1 TYR 39 HD2 -0.41 0.01 -0.04 -0.04 7.15 6.67 3jweA1 TYR 39 HE2 -0.17 0.05 -0.06 -0.04 6.85 6.63 3jweA1 LEU 40 H -0.08 0.81 0.41 -0.55 8.37 8.96 3jweA1 LEU 40 HA 0.11 0.08 0.95 -0.75 4.35 4.73 3jweA1 LEU 40 HB2 -0.17 -0.01 0.08 -0.04 1.64 1.50 3jweA1 LEU 40 HB3 -0.10 0.09 0.01 -0.04 1.64 1.60 3jweA1 LEU 40 HG -0.10 -0.02 -0.17 -0.04 1.64 1.32 3jweA1 LEU 40 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.45 3jweA1 LEU 40 HD23 0.07 0.05 -0.14 -0.04 0.89 0.82 3jweA1 PHE 41 H 0.37 0.10 0.12 -0.55 8.34 8.37 3jweA1 PHE 41 HA 0.25 0.25 0.71 -0.75 4.62 5.08 3jweA1 PHE 41 HB2 0.27 0.19 -0.02 -0.04 3.15 3.55 3jweA1 PHE 41 HB3 0.17 -0.23 0.06 -0.04 3.06 3.02 3jweA1 PHE 41 HD2 0.13 -0.10 -0.07 -0.04 7.28 7.20 3jweA1 PHE 41 HE2 0.04 -0.08 -0.06 -0.04 7.38 7.25 3jweA1 PHE 41 HZ 0.00 -0.03 0.01 -0.04 7.32 7.25 3jweA1 CYS 42 H -0.47 0.77 0.26 -0.55 8.50 8.51 3jweA1 CYS 42 HA -0.20 0.13 0.95 -0.75 4.58 4.70 3jweA1 CYS 42 HB2 -0.07 -0.05 -0.28 -0.04 2.97 2.52 3jweA1 CYS 42 HB3 -0.26 0.07 -0.01 -0.04 2.97 2.73 3jweA1 ARG 43 H -0.47 0.60 0.24 -0.55 8.46 8.28 3jweA1 ARG 43 HA -0.53 0.17 0.77 -0.75 4.34 3.99 3jweA1 ARG 43 HB2 -0.22 -0.13 -0.21 -0.04 1.90 1.30 3jweA1 ARG 43 HB3 -0.78 -0.01 -0.15 -0.04 1.80 0.82 3jweA1 ARG 43 HG2 -0.93 0.09 -0.02 -0.04 1.67 0.77 3jweA1 ARG 43 HG3 -0.19 0.10 -0.00 -0.04 1.67 1.53 3jweA1 ARG 43 HD2 0.19 -0.01 -0.32 -0.04 3.22 3.04 3jweA1 ARG 43 HD3 0.08 0.04 -0.15 -0.04 3.22 3.15 3jweA1 TYR 44 H -0.53 0.26 0.18 -0.55 8.29 7.65 3jweA1 TYR 44 HA -0.03 0.29 0.87 -0.75 4.56 4.93 3jweA1 TYR 44 HB2 -0.11 -0.02 0.03 -0.04 3.06 2.92 3jweA1 TYR 44 HB3 0.00 0.05 0.05 -0.04 2.98 3.04 3jweA1 TYR 44 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 3jweA1 TYR 44 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 3jweA1 TRP 45 H 0.42 0.69 0.12 -0.55 7.97 8.65 3jweA1 TRP 45 HA 0.07 0.11 0.68 -0.75 4.62 4.73 3jweA1 TRP 45 HB2 0.03 -0.04 0.14 -0.04 3.23 3.32 3jweA1 TRP 45 HB3 0.03 0.04 0.03 -0.04 3.23 3.29 3jweA1 TRP 45 HD1 0.04 0.03 -0.06 -0.04 7.22 7.19 3jweA1 TRP 45 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.10 3jweA1 TRP 45 HE3 -0.03 0.15 -0.51 -0.04 7.59 7.17 3jweA1 TRP 45 HZ2 0.05 -0.06 -0.24 -0.04 7.44 7.15 3jweA1 TRP 45 HZ3 -0.18 -0.02 -0.40 -0.04 7.13 6.50 3jweA1 TRP 45 HH2 -0.02 -0.02 -0.24 -0.04 7.19 6.86 3jweA1 LYS 46 H 0.15 0.11 -0.03 -0.55 8.42 8.10 3jweA1 LYS 46 HA 0.10 0.13 0.66 -0.75 4.32 4.46 3jweA1 LYS 46 HB2 0.06 -0.01 0.04 -0.04 1.87 1.92 3jweA1 LYS 46 HB3 0.05 0.14 0.04 -0.04 1.79 1.99 3jweA1 LYS 46 HG2 0.10 -0.05 -0.07 -0.04 1.46 1.40 3jweA1 LYS 46 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.40 3jweA1 LYS 46 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 3jweA1 LYS 46 HD3 0.04 0.08 -0.02 -0.04 1.68 1.73 3jweA1 LYS 46 HE2 -0.23 -0.05 -0.04 -0.04 2.99 2.63 3jweA1 LYS 46 HE3 -0.19 -0.04 -0.03 -0.04 2.99 2.69 3jweA1 PRO 47 HA 0.07 0.05 0.54 -0.51 4.44 4.59 3jweA1 PRO 47 HB2 0.04 -0.16 -0.04 -0.04 2.28 2.08 3jweA1 PRO 47 HB3 0.05 0.23 0.08 -0.04 2.02 2.33 3jweA1 PRO 47 HG2 0.03 0.09 -0.30 -0.04 2.03 1.81 3jweA1 PRO 47 HG3 0.03 0.02 -0.40 -0.04 2.03 1.64 3jweA1 PRO 47 HD2 0.02 0.08 0.09 -0.04 3.68 3.84 3jweA1 PRO 47 HD3 0.05 0.22 0.10 -0.04 3.65 3.98 3jweA1 THR 48 H 0.04 0.06 0.12 -0.55 8.28 7.96 3jweA1 THR 48 HA 0.04 0.11 0.48 -0.75 4.39 4.27 3jweA1 THR 48 HB 0.03 -0.00 0.03 -0.04 4.32 4.34 3jweA1 THR 48 HG23 0.04 -0.00 0.04 -0.04 1.22 1.25 3jweA1 GLY 49 H 0.03 -0.05 -0.15 -0.55 8.43 7.72 3jweA1 GLY 49 HA2 0.03 0.08 0.43 -0.51 4.01 4.03 3jweA1 GLY 49 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 3jweA1 THR 50 H 0.03 0.10 0.09 -0.55 8.28 7.96 3jweA1 THR 50 HA 0.07 0.21 0.75 -0.75 4.39 4.66 3jweA1 THR 50 HB 0.04 -0.00 0.08 -0.04 4.32 4.40 3jweA1 THR 50 HG23 0.06 0.03 0.02 -0.04 1.22 1.28 3jweA1 PRO 51 HA 0.02 0.20 0.51 -0.51 4.44 4.65 3jweA1 PRO 51 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.20 3jweA1 PRO 51 HB3 -0.05 -0.04 -0.02 -0.04 2.02 1.88 3jweA1 PRO 51 HG2 0.05 0.05 0.06 -0.04 2.03 2.15 3jweA1 PRO 51 HG3 -0.16 -0.00 0.04 -0.04 2.03 1.87 3jweA1 PRO 51 HD2 0.14 0.05 0.20 -0.04 3.68 4.03 3jweA1 PRO 51 HD3 0.08 0.24 0.10 -0.04 3.65 4.02 3jweA1 LYS 52 H 0.02 0.69 0.43 -0.55 8.42 9.01 3jweA1 LYS 52 HA 0.04 0.07 0.62 -0.75 4.32 4.29 3jweA1 LYS 52 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 3jweA1 LYS 52 HB3 0.03 -0.08 0.06 -0.04 1.79 1.76 3jweA1 LYS 52 HG2 0.02 0.06 0.10 -0.04 1.46 1.59 3jweA1 LYS 52 HG3 0.02 -0.00 0.14 -0.04 1.46 1.57 3jweA1 LYS 52 HD2 0.00 0.17 0.07 -0.04 1.69 1.89 3jweA1 LYS 52 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 3jweA1 LYS 52 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 3jweA1 LYS 52 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 3jweA1 ALA 53 H 0.04 0.19 0.18 -0.55 8.40 8.27 3jweA1 ALA 53 HA 0.10 0.17 0.55 -0.75 4.34 4.40 3jweA1 ALA 53 HB3 0.23 0.03 -0.06 -0.04 1.41 1.57 3jweA1 LEU 54 H 0.17 0.81 0.33 -0.55 8.37 9.14 3jweA1 LEU 54 HA 0.14 0.20 0.92 -0.75 4.35 4.85 3jweA1 LEU 54 HB2 0.21 -0.00 0.07 -0.04 1.64 1.88 3jweA1 LEU 54 HB3 0.35 -0.06 -0.02 -0.04 1.64 1.87 3jweA1 LEU 54 HG 0.00 -0.01 -0.20 -0.04 1.64 1.40 3jweA1 LEU 54 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 3jweA1 LEU 54 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.52 3jweA1 ILE 55 H 0.29 0.60 0.27 -0.55 8.25 8.85 3jweA1 ILE 55 HA 0.23 0.19 0.86 -0.75 4.18 4.71 3jweA1 ILE 55 HB 0.09 0.08 -0.27 -0.04 1.89 1.76 3jweA1 ILE 55 HG12 -0.09 -0.07 -0.35 -0.04 1.49 0.94 3jweA1 ILE 55 HG13 0.08 0.02 -0.29 -0.04 1.21 0.98 3jweA1 ILE 55 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 3jweA1 ILE 55 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 3jweA1 PHE 56 H 0.07 0.67 0.32 -0.55 8.34 8.84 3jweA1 PHE 56 HA -0.95 0.36 1.04 -0.75 4.62 4.31 3jweA1 PHE 56 HB2 -0.69 0.03 0.05 -0.04 3.15 2.51 3jweA1 PHE 56 HB3 -0.29 -0.04 0.17 -0.04 3.06 2.85 3jweA1 PHE 56 HD2 -0.90 -0.02 -0.23 -0.04 7.28 6.09 3jweA1 PHE 56 HE2 -0.22 -0.07 -0.15 -0.04 7.38 6.89 3jweA1 PHE 56 HZ -1.04 -0.06 -0.03 -0.04 7.32 6.15 3jweA1 VAL 57 H -1.12 0.54 0.35 -0.55 8.24 7.46 3jweA1 VAL 57 HA -0.46 0.24 0.97 -0.75 4.13 4.12 3jweA1 VAL 57 HB -0.47 -0.01 0.05 -0.04 2.12 1.65 3jweA1 VAL 57 HG13 -0.88 -0.04 -0.21 -0.04 0.97 -0.21 3jweA1 VAL 57 HG23 -0.41 0.01 -0.19 -0.04 0.95 0.33 3jweA1 SER 58 H -0.30 0.99 0.38 -0.55 8.46 8.98 3jweA1 SER 58 HA -0.16 0.08 0.90 -0.75 4.49 4.56 3jweA1 SER 58 HB2 0.20 0.03 -0.03 -0.04 3.95 4.12 3jweA1 SER 58 HB3 -0.03 0.04 0.23 -0.04 3.93 4.13 3jweA1 HIS 59 H -0.25 0.18 0.10 -0.55 8.41 7.89 3jweA1 HIS 59 HA 0.03 0.06 0.50 -0.75 4.63 4.48 3jweA1 HIS 59 HB2 0.29 -0.06 -0.04 -0.04 3.26 3.41 3jweA1 HIS 59 HB3 0.07 0.03 -0.16 -0.04 3.20 3.09 3jweA1 HIS 59 HD2 -0.10 0.10 0.03 -0.04 6.97 6.95 3jweA1 HIS 59 HE1 -0.20 0.08 -0.08 -0.04 7.75 7.50 3jweA1 GLY 60 H 0.44 0.06 0.13 -0.55 8.43 8.52 3jweA1 GLY 60 HA2 0.06 -0.17 0.72 -0.51 4.01 4.11 3jweA1 GLY 60 HA3 0.19 0.07 0.41 -0.51 4.01 4.17 3jweA1 ALA 61 H 0.15 -0.02 0.25 -0.55 8.40 8.24 3jweA1 ALA 61 HA 0.40 0.10 0.49 -0.75 4.34 4.58 3jweA1 ALA 61 HB3 0.31 0.02 0.14 -0.04 1.41 1.84 3jweA1 GLY 62 H 0.58 0.17 0.20 -0.55 8.43 8.84 3jweA1 GLY 62 HA2 0.13 0.05 0.51 -0.51 4.01 4.19 3jweA1 GLY 62 HA3 0.21 0.18 0.56 -0.51 4.01 4.45 3jweA1 GLU 63 H 0.33 0.17 -0.71 -0.55 8.60 7.84 3jweA1 GLU 63 HA 0.18 0.19 0.72 -0.75 4.29 4.62 3jweA1 GLU 63 HB2 0.05 -0.10 0.16 -0.04 2.09 2.16 3jweA1 GLU 63 HB3 0.23 0.05 -0.01 -0.04 1.99 2.22 3jweA1 GLU 63 HG2 0.34 0.04 -0.14 -0.04 2.34 2.53 3jweA1 GLU 63 HG3 0.28 0.03 -0.08 -0.04 2.34 2.53 3jweA1 HIS 64 H -0.24 0.22 0.17 -0.55 8.41 8.02 3jweA1 HIS 64 HA -1.01 0.13 0.50 -0.75 4.63 3.51 3jweA1 HIS 64 HB2 -0.04 -0.09 0.13 -0.04 3.26 3.23 3jweA1 HIS 64 HB3 -0.08 0.23 -0.03 -0.04 3.20 3.28 3jweA1 HIS 64 HD2 -0.04 0.12 -0.33 -0.04 6.97 6.67 3jweA1 HIS 64 HE1 0.00 0.09 -0.09 -0.04 7.75 7.71 3jweA1 SER 65 H 0.14 0.22 0.06 -0.55 8.46 8.32 3jweA1 SER 65 HA 0.24 0.08 0.27 -0.75 4.49 4.32 3jweA1 SER 65 HB2 0.24 0.07 -0.10 -0.04 3.95 4.12 3jweA1 SER 65 HB3 0.16 0.08 -0.10 -0.04 3.93 4.03 3jweA1 GLY 66 H 0.32 0.07 -0.31 -0.55 8.43 7.97 3jweA1 GLY 66 HA2 0.28 0.13 0.29 -0.51 4.01 4.20 3jweA1 GLY 66 HA3 0.26 0.08 0.21 -0.51 4.01 4.05 3jweA1 ARG 67 H -0.32 0.33 -0.30 -0.55 8.46 7.61 3jweA1 ARG 67 HA -0.14 0.09 0.38 -0.75 4.34 3.92 3jweA1 ARG 67 HB2 -0.32 0.10 0.07 -0.04 1.90 1.72 3jweA1 ARG 67 HB3 -0.29 -0.02 0.08 -0.04 1.80 1.52 3jweA1 ARG 67 HG2 -0.19 0.04 -0.02 -0.04 1.67 1.46 3jweA1 ARG 67 HG3 -0.74 -0.05 0.03 -0.04 1.67 0.87 3jweA1 ARG 67 HD2 -0.04 0.07 -0.00 -0.04 3.22 3.20 3jweA1 ARG 67 HD3 -0.06 -0.09 0.04 -0.04 3.22 3.07 3jweA1 TYR 68 H 0.15 0.50 -0.51 -0.55 8.29 7.89 3jweA1 TYR 68 HA -0.13 0.09 0.64 -0.75 4.56 4.41 3jweA1 TYR 68 HB2 -0.12 0.24 0.03 -0.04 3.06 3.16 3jweA1 TYR 68 HB3 -0.35 -0.04 0.05 -0.04 2.98 2.59 3jweA1 TYR 68 HD2 -0.21 0.05 -0.11 -0.04 7.15 6.84 3jweA1 TYR 68 HE2 -0.30 -0.04 -0.15 -0.04 6.85 6.32 3jweA1 GLU 69 H 0.08 0.36 -0.29 -0.55 8.60 8.20 3jweA1 GLU 69 HA 0.19 0.08 0.28 -0.75 4.29 4.09 3jweA1 GLU 69 HB2 0.21 0.21 0.15 -0.04 2.09 2.61 3jweA1 GLU 69 HB3 0.11 -0.06 0.09 -0.04 1.99 2.08 3jweA1 GLU 69 HG2 0.18 0.02 -0.01 -0.04 2.34 2.50 3jweA1 GLU 69 HG3 0.20 -0.01 -0.12 -0.04 2.34 2.37 3jweA1 GLU 70 H 0.03 0.15 -0.08 -0.55 8.60 8.16 3jweA1 GLU 70 HA 0.06 0.11 0.37 -0.75 4.29 4.08 3jweA1 GLU 70 HB2 0.18 -0.00 0.06 -0.04 2.09 2.29 3jweA1 GLU 70 HB3 0.22 0.05 -0.04 -0.04 1.99 2.18 3jweA1 GLU 70 HG2 0.04 0.05 0.00 -0.04 2.34 2.39 3jweA1 GLU 70 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 3jweA1 LEU 71 H -0.07 0.09 -0.26 -0.55 8.37 7.59 3jweA1 LEU 71 HA -0.64 0.08 0.40 -0.75 4.35 3.43 3jweA1 LEU 71 HB2 -0.33 -0.03 0.04 -0.04 1.64 1.27 3jweA1 LEU 71 HB3 -0.26 0.09 0.01 -0.04 1.64 1.43 3jweA1 LEU 71 HG -0.42 0.05 -0.14 -0.04 1.64 1.10 3jweA1 LEU 71 HD13 -1.09 0.00 -0.03 -0.04 0.93 -0.23 3jweA1 LEU 71 HD23 -0.29 -0.01 -0.10 -0.04 0.89 0.45 3jweA1 ALA 72 H -0.48 0.57 -0.16 -0.55 8.40 7.78 3jweA1 ALA 72 HA -0.55 0.04 0.40 -0.75 4.34 3.48 3jweA1 ALA 72 HB3 -1.84 0.02 -0.02 -0.04 1.41 -0.47 3jweA1 ARG 73 H -0.30 0.50 -0.11 -0.55 8.46 8.00 3jweA1 ARG 73 HA -0.03 0.05 0.39 -0.75 4.34 3.99 3jweA1 ARG 73 HB2 -0.00 0.05 0.15 -0.04 1.90 2.05 3jweA1 ARG 73 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 3jweA1 ARG 73 HG2 0.16 -0.00 0.02 -0.04 1.67 1.80 3jweA1 ARG 73 HG3 0.15 -0.00 0.02 -0.04 1.67 1.79 3jweA1 ARG 73 HD2 0.19 -0.02 -0.04 -0.04 3.22 3.31 3jweA1 ARG 73 HD3 0.13 -0.03 -0.20 -0.04 3.22 3.08 3jweA1 MET 74 H -0.10 0.26 -0.43 -0.55 8.47 7.65 3jweA1 MET 74 HA 0.02 0.05 0.47 -0.75 4.52 4.30 3jweA1 MET 74 HB2 0.14 -0.00 0.08 -0.04 2.15 2.32 3jweA1 MET 74 HB3 -0.14 0.13 0.14 -0.04 2.03 2.12 3jweA1 MET 74 HG2 0.02 0.00 -0.09 -0.04 2.63 2.52 3jweA1 MET 74 HG3 0.15 -0.06 -0.04 -0.04 2.56 2.57 3jweA1 MET 74 HE3 -0.09 0.00 -0.25 -0.04 2.10 1.72 3jweA1 LEU 75 H -0.19 0.43 -0.05 -0.55 8.37 8.02 3jweA1 LEU 75 HA -0.10 0.03 0.29 -0.75 4.35 3.82 3jweA1 LEU 75 HB2 -0.21 0.06 0.09 -0.04 1.64 1.54 3jweA1 LEU 75 HB3 -0.12 0.01 -0.09 -0.04 1.64 1.39 3jweA1 LEU 75 HG -0.23 0.03 0.01 -0.04 1.64 1.42 3jweA1 LEU 75 HD13 -0.26 -0.03 -0.17 -0.04 0.93 0.43 3jweA1 LEU 75 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.56 3jweA1 MET 76 H -0.08 0.51 -0.25 -0.55 8.47 8.10 3jweA1 MET 76 HA 0.03 0.38 0.51 -0.75 4.52 4.69 3jweA1 MET 76 HB2 0.10 0.04 0.07 -0.04 2.15 2.32 3jweA1 MET 76 HB3 0.03 0.02 0.09 -0.04 2.03 2.14 3jweA1 MET 76 HG2 0.08 -0.06 -0.23 -0.04 2.63 2.38 3jweA1 MET 76 HG3 0.09 0.01 -0.21 -0.04 2.56 2.41 3jweA1 MET 76 HE3 0.22 -0.01 -0.03 -0.04 2.10 2.23 3jweA1 GLY 77 H -0.00 0.36 -0.32 -0.55 8.43 7.93 3jweA1 GLY 77 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 3jweA1 GLY 77 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 3jweA1 LEU 78 H -0.02 0.32 -0.51 -0.55 8.37 7.62 3jweA1 LEU 78 HA -0.00 0.08 0.58 -0.75 4.35 4.25 3jweA1 LEU 78 HB2 -0.04 0.11 0.02 -0.04 1.64 1.68 3jweA1 LEU 78 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 3jweA1 LEU 78 HG -0.04 0.10 -0.06 -0.04 1.64 1.60 3jweA1 LEU 78 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.78 3jweA1 LEU 78 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.69 3jweA1 ASP 79 H 0.01 0.36 -0.46 -0.55 8.40 7.76 3jweA1 ASP 79 HA 0.02 0.03 0.26 -0.75 4.63 4.19 3jweA1 ASP 79 HB2 0.01 0.18 0.06 -0.04 2.71 2.92 3jweA1 ASP 79 HB3 0.02 0.00 0.24 -0.04 2.70 2.91 3jweA1 LEU 80 H 0.00 0.29 0.01 -0.55 8.37 8.13 3jweA1 LEU 80 HA 0.02 0.15 0.94 -0.75 4.35 4.70 3jweA1 LEU 80 HB2 -0.03 0.19 -0.11 -0.04 1.64 1.66 3jweA1 LEU 80 HB3 0.00 -0.06 -0.29 -0.04 1.64 1.26 3jweA1 LEU 80 HG 0.00 0.01 -0.17 -0.04 1.64 1.45 3jweA1 LEU 80 HD13 -0.07 0.00 -0.24 -0.04 0.93 0.58 3jweA1 LEU 80 HD23 -0.06 -0.02 -0.32 -0.04 0.89 0.45 3jweA1 LEU 81 H 0.02 0.61 0.29 -0.55 8.37 8.74 3jweA1 LEU 81 HA 0.07 0.19 0.84 -0.75 4.35 4.70 3jweA1 LEU 81 HB2 -0.16 0.05 0.11 -0.04 1.64 1.60 3jweA1 LEU 81 HB3 -0.10 -0.05 0.17 -0.04 1.64 1.61 3jweA1 LEU 81 HG -0.02 -0.02 0.04 -0.04 1.64 1.59 3jweA1 LEU 81 HD13 -0.60 0.01 -0.03 -0.04 0.93 0.27 3jweA1 LEU 81 HD23 0.09 -0.00 -0.26 -0.04 0.89 0.67 3jweA1 VAL 82 H 0.22 0.49 0.17 -0.55 8.24 8.57 3jweA1 VAL 82 HA 0.16 0.24 0.81 -0.75 4.13 4.58 3jweA1 VAL 82 HB 0.29 -0.09 0.04 -0.04 2.12 2.32 3jweA1 VAL 82 HG13 -0.23 -0.03 -0.11 -0.04 0.97 0.56 3jweA1 VAL 82 HG23 -0.07 0.07 -0.11 -0.04 0.95 0.80 3jweA1 PHE 83 H 0.08 0.63 0.38 -0.55 8.34 8.87 3jweA1 PHE 83 HA -0.02 0.22 0.85 -0.75 4.62 4.91 3jweA1 PHE 83 HB2 -0.11 0.04 0.14 -0.04 3.15 3.17 3jweA1 PHE 83 HB3 0.21 0.03 -0.17 -0.04 3.06 3.08 3jweA1 PHE 83 HD2 -0.36 0.04 -0.13 -0.04 7.28 6.79 3jweA1 PHE 83 HE2 0.01 -0.05 -0.34 -0.04 7.38 6.97 3jweA1 PHE 83 HZ 0.14 -0.01 -0.11 -0.04 7.32 7.31 3jweA1 ALA 84 H -0.23 0.65 0.38 -0.55 8.40 8.66 3jweA1 ALA 84 HA -1.03 0.13 0.69 -0.75 4.34 3.38 3jweA1 ALA 84 HB3 -0.19 -0.02 0.04 -0.04 1.41 1.20 3jweA1 HIS 85 H -0.33 0.35 0.27 -0.55 8.41 8.16 3jweA1 HIS 85 HA 0.02 0.27 0.61 -0.75 4.63 4.78 3jweA1 HIS 85 HB2 0.08 0.07 -0.08 -0.04 3.26 3.29 3jweA1 HIS 85 HB3 0.18 0.08 -0.09 -0.04 3.20 3.33 3jweA1 HIS 85 HD2 0.03 -0.03 -0.85 -0.04 6.97 6.07 3jweA1 HIS 85 HE1 0.14 0.13 -0.47 -0.04 7.75 7.50 3jweA1 ASP 86 H 0.34 0.56 0.23 -0.55 8.40 8.98 3jweA1 ASP 86 HA 0.45 -0.08 0.73 -0.75 4.63 4.97 3jweA1 ASP 86 HB2 0.36 -0.01 0.25 -0.04 2.71 3.26 3jweA1 ASP 86 HB3 0.33 0.27 -0.06 -0.04 2.70 3.20 3jweA1 HIS 87 H 0.24 0.03 0.12 -0.55 8.41 8.26 3jweA1 HIS 87 HA 0.34 0.04 0.35 -0.75 4.63 4.60 3jweA1 HIS 87 HB2 -0.31 0.02 -0.01 -0.04 3.26 2.91 3jweA1 HIS 87 HB3 0.07 -0.02 0.05 -0.04 3.20 3.26 3jweA1 HIS 87 HD2 -1.32 0.04 -0.06 -0.04 6.97 5.58 3jweA1 HIS 87 HE1 -0.05 0.05 -0.01 -0.04 7.75 7.69 3jweA1 VAL 88 H 0.46 -0.00 0.09 -0.55 8.24 8.24 3jweA1 VAL 88 HA 0.23 0.17 0.40 -0.75 4.13 4.18 3jweA1 VAL 88 HB 0.16 -0.02 0.03 -0.04 2.12 2.25 3jweA1 VAL 88 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 3jweA1 VAL 88 HG23 0.09 -0.02 0.03 -0.04 0.95 1.00 3jweA1 GLY 89 H 0.16 0.68 0.21 -0.55 8.43 8.94 3jweA1 GLY 89 HA2 0.04 0.22 -0.09 -0.51 4.01 3.67 3jweA1 GLY 89 HA3 0.03 -0.00 0.27 -0.51 4.01 3.80 3jweA1 HIS 90 H 0.30 0.37 -0.23 -0.55 8.41 8.30 3jweA1 HIS 90 HA 0.10 0.10 0.80 -0.75 4.63 4.87 3jweA1 HIS 90 HB2 0.36 0.14 -0.10 -0.04 3.26 3.63 3jweA1 HIS 90 HB3 0.25 0.08 0.05 -0.04 3.20 3.53 3jweA1 HIS 90 HD2 0.23 0.12 0.01 -0.04 6.97 7.28 3jweA1 HIS 90 HE1 0.15 -0.05 -0.07 -0.04 7.75 7.73 3jweA1 GLY 91 H 0.10 0.28 0.17 -0.55 8.43 8.44 3jweA1 GLY 91 HA2 -0.12 0.20 0.41 -0.51 4.01 3.98 3jweA1 GLY 91 HA3 0.05 -0.21 0.48 -0.51 4.01 3.82 3jweA1 GLN 92 H -0.01 0.00 0.25 -0.55 8.47 8.17 3jweA1 GLN 92 HA -0.09 0.17 0.71 -0.75 4.36 4.40 3jweA1 GLN 92 HB2 -0.51 -0.03 0.13 -0.04 2.15 1.69 3jweA1 GLN 92 HB3 -0.30 0.03 0.19 -0.04 2.02 1.90 3jweA1 GLN 92 HG2 -0.32 0.05 -0.04 -0.04 2.40 2.05 3jweA1 GLN 92 HG3 -0.41 -0.13 0.00 -0.04 2.39 1.81 3jweA1 GLN 92 HE21 -0.78 0.07 -0.01 -0.04 6.97 6.21 3jweA1 GLN 92 HE22 -0.67 -0.13 -0.01 -0.04 7.69 6.85 3jweA1 SER 93 H 0.18 0.44 -0.05 -0.55 8.46 8.49 3jweA1 SER 93 HA 0.34 0.07 0.80 -0.75 4.49 4.94 3jweA1 SER 93 HB2 0.25 0.25 0.10 -0.04 3.95 4.50 3jweA1 SER 93 HB3 0.19 -0.01 0.17 -0.04 3.93 4.24 3jweA1 GLU 94 H 0.17 0.51 0.32 -0.55 8.60 9.06 3jweA1 GLU 94 HA 0.13 0.15 0.56 -0.75 4.29 4.38 3jweA1 GLU 94 HB2 0.10 -0.08 0.14 -0.04 2.09 2.21 3jweA1 GLU 94 HB3 0.09 -0.09 0.17 -0.04 1.99 2.13 3jweA1 GLU 94 HG2 0.21 0.13 0.07 -0.04 2.34 2.72 3jweA1 GLU 94 HG3 0.15 0.10 0.16 -0.04 2.34 2.71 3jweA1 GLY 95 H 0.06 0.11 0.11 -0.55 8.43 8.17 3jweA1 GLY 95 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 3jweA1 GLY 95 HA3 0.06 0.09 0.69 -0.51 4.01 4.34 3jweA1 GLU 96 H 0.02 0.07 0.10 -0.55 8.60 8.24 3jweA1 GLU 96 HA -0.01 0.06 0.48 -0.75 4.29 4.06 3jweA1 GLU 96 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 3jweA1 GLU 96 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 3jweA1 GLU 96 HG2 -0.02 0.12 -0.06 -0.04 2.34 2.34 3jweA1 GLU 96 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3jweA1 ARG 97 H -0.04 0.09 0.17 -0.55 8.46 8.13 3jweA1 ARG 97 HA -0.12 0.20 0.47 -0.75 4.34 4.14 3jweA1 ARG 97 HB2 -0.07 -0.06 0.14 -0.04 1.90 1.87 3jweA1 ARG 97 HB3 -0.11 0.01 0.06 -0.04 1.80 1.72 3jweA1 ARG 97 HG2 -0.04 -0.04 0.12 -0.04 1.67 1.67 3jweA1 ARG 97 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.62 3jweA1 ARG 97 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 3jweA1 ARG 97 HD3 -0.09 0.02 0.01 -0.04 3.22 3.12 3jweA1 MET 98 H -0.34 0.64 0.36 -0.55 8.47 8.58 3jweA1 MET 98 HA -0.65 0.03 0.38 -0.75 4.52 3.52 3jweA1 MET 98 HB2 -0.26 0.08 -0.05 -0.04 2.15 1.88 3jweA1 MET 98 HB3 -0.63 -0.13 0.23 -0.04 2.03 1.46 3jweA1 MET 98 HG2 -0.46 -0.09 0.14 -0.04 2.63 2.18 3jweA1 MET 98 HG3 -0.36 0.09 0.12 -0.04 2.56 2.38 3jweA1 MET 98 HE3 0.18 -0.05 0.00 -0.04 2.10 2.18 3jweA1 VAL 99 H -0.14 0.42 -0.05 -0.55 8.24 7.93 3jweA1 VAL 99 HA 0.07 0.04 0.68 -0.75 4.13 4.18 3jweA1 VAL 99 HB 0.06 -0.07 0.01 -0.04 2.12 2.08 3jweA1 VAL 99 HG13 -0.01 0.07 -0.22 -0.04 0.97 0.77 3jweA1 VAL 99 HG23 0.01 0.06 -0.17 -0.04 0.95 0.81 3jweA1 VAL 100 H 0.23 0.29 0.03 -0.55 8.24 8.24 3jweA1 VAL 100 HA -0.00 0.09 0.53 -0.75 4.13 4.00 3jweA1 VAL 100 HB 0.13 0.14 -0.33 -0.04 2.12 2.02 3jweA1 VAL 100 HG13 0.16 -0.03 -0.28 -0.04 0.97 0.78 3jweA1 VAL 100 HG23 -0.62 -0.03 -0.00 -0.04 0.95 0.26 3jweA1 SER 101 H -0.04 0.15 0.09 -0.55 8.46 8.11 3jweA1 SER 101 HA 0.02 0.11 0.46 -0.75 4.49 4.33 3jweA1 SER 101 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 3jweA1 SER 101 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 3jweA1 ASP 102 H -0.06 0.16 -0.08 -0.55 8.40 7.88 3jweA1 ASP 102 HA 0.05 0.18 0.45 -0.75 4.63 4.55 3jweA1 ASP 102 HB2 0.02 0.21 -0.08 -0.04 2.71 2.82 3jweA1 ASP 102 HB3 0.03 -0.08 -0.04 -0.04 2.70 2.57 3jweA1 PHE 103 H 0.19 0.26 0.09 -0.55 8.34 8.32 3jweA1 PHE 103 HA -0.03 0.05 0.30 -0.75 4.62 4.19 3jweA1 PHE 103 HB2 0.00 0.09 0.13 -0.04 3.15 3.33 3jweA1 PHE 103 HB3 0.03 0.05 0.02 -0.04 3.06 3.12 3jweA1 PHE 103 HD2 0.03 0.02 -0.19 -0.04 7.28 7.10 3jweA1 PHE 103 HE2 -0.06 0.02 -0.12 -0.04 7.38 7.18 3jweA1 PHE 103 HZ -0.12 0.05 -0.01 -0.04 7.32 7.19 3jweA1 HIS 104 H 0.18 0.11 -0.34 -0.55 8.41 7.82 3jweA1 HIS 104 HA 0.05 0.09 0.28 -0.75 4.63 4.29 3jweA1 HIS 104 HB2 0.04 0.05 0.03 -0.04 3.26 3.34 3jweA1 HIS 104 HB3 -0.00 0.02 -0.05 -0.04 3.20 3.12 3jweA1 HIS 104 HD2 0.05 0.06 -0.02 -0.04 6.97 7.00 3jweA1 HIS 104 HE1 0.00 0.06 -0.04 -0.04 7.75 7.72 3jweA1 VAL 105 H -0.14 0.44 -0.30 -0.55 8.24 7.69 3jweA1 VAL 105 HA -0.08 0.04 0.36 -0.75 4.13 3.69 3jweA1 VAL 105 HB -0.40 0.09 0.14 -0.04 2.12 1.91 3jweA1 VAL 105 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.69 3jweA1 VAL 105 HG23 -0.07 -0.01 0.06 -0.04 0.95 0.89 3jweA1 PHE 106 H -0.54 0.36 -0.18 -0.55 8.34 7.42 3jweA1 PHE 106 HA -0.08 -0.01 0.33 -0.75 4.62 4.11 3jweA1 PHE 106 HB2 -0.64 0.14 0.09 -0.04 3.15 2.69 3jweA1 PHE 106 HB3 -0.48 -0.01 -0.01 -0.04 3.06 2.52 3jweA1 PHE 106 HD2 -0.88 -0.01 0.04 -0.04 7.28 6.39 3jweA1 PHE 106 HE2 0.05 0.07 -0.07 -0.04 7.38 7.39 3jweA1 PHE 106 HZ 0.43 0.06 -0.15 -0.04 7.32 7.62 3jweA1 VAL 107 H -0.22 0.22 -0.19 -0.55 8.24 7.51 3jweA1 VAL 107 HA -0.11 0.06 0.41 -0.75 4.13 3.74 3jweA1 VAL 107 HB -0.64 0.06 0.11 -0.04 2.12 1.61 3jweA1 VAL 107 HG13 -0.09 0.03 -0.18 -0.04 0.97 0.69 3jweA1 VAL 107 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 3jweA1 ARG 108 H -0.36 0.57 0.00 -0.55 8.46 8.12 3jweA1 ARG 108 HA -0.02 0.07 0.39 -0.75 4.34 4.03 3jweA1 ARG 108 HB2 0.06 0.01 0.05 -0.04 1.90 1.98 3jweA1 ARG 108 HB3 -0.04 0.09 0.16 -0.04 1.80 1.97 3jweA1 ARG 108 HG2 0.01 -0.03 -0.15 -0.04 1.67 1.46 3jweA1 ARG 108 HG3 0.06 0.05 0.02 -0.04 1.67 1.76 3jweA1 ARG 108 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3jweA1 ARG 108 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 3jweA1 ASP 109 H -0.01 0.53 -0.16 -0.55 8.40 8.21 3jweA1 ASP 109 HA 0.01 -0.00 0.43 -0.75 4.63 4.32 3jweA1 ASP 109 HB2 0.15 0.09 0.07 -0.04 2.71 2.98 3jweA1 ASP 109 HB3 -0.08 -0.01 0.00 -0.04 2.70 2.57 3jweA1 VAL 110 H 0.05 0.42 -0.16 -0.55 8.24 8.01 3jweA1 VAL 110 HA -0.15 0.01 0.43 -0.75 4.13 3.67 3jweA1 VAL 110 HB -0.14 0.12 0.16 -0.04 2.12 2.22 3jweA1 VAL 110 HG13 -0.75 -0.00 -0.13 -0.04 0.97 0.04 3jweA1 VAL 110 HG23 -0.06 0.05 -0.00 -0.04 0.95 0.89 3jweA1 LEU 111 H -0.02 0.58 -0.06 -0.55 8.37 8.33 3jweA1 LEU 111 HA 0.07 0.03 0.31 -0.75 4.35 4.01 3jweA1 LEU 111 HB2 0.02 0.08 0.13 -0.04 1.64 1.84 3jweA1 LEU 111 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 3jweA1 LEU 111 HG 0.02 0.05 0.04 -0.04 1.64 1.71 3jweA1 LEU 111 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3jweA1 LEU 111 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 3jweA1 GLN 112 H 0.05 0.43 -0.17 -0.55 8.47 8.23 3jweA1 GLN 112 HA 0.05 0.03 0.40 -0.75 4.36 4.09 3jweA1 GLN 112 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 3jweA1 GLN 112 HB3 0.04 0.08 0.11 -0.04 2.02 2.22 3jweA1 GLN 112 HG2 0.03 0.02 -0.20 -0.04 2.40 2.20 3jweA1 GLN 112 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 3jweA1 GLN 112 HE21 -0.08 0.40 -0.07 -0.04 6.97 7.18 3jweA1 GLN 112 HE22 -0.04 -0.02 -0.06 -0.04 7.69 7.53 3jweA1 HIS 113 H 0.23 0.44 -0.20 -0.55 8.41 8.34 3jweA1 HIS 113 HA 0.19 0.01 0.40 -0.75 4.63 4.47 3jweA1 HIS 113 HB2 0.36 0.07 0.10 -0.04 3.26 3.75 3jweA1 HIS 113 HB3 0.31 0.06 0.06 -0.04 3.20 3.59 3jweA1 HIS 113 HD2 0.27 -0.04 0.05 -0.04 6.97 7.21 3jweA1 HIS 113 HE1 0.15 0.24 -0.09 -0.04 7.75 8.01 3jweA1 VAL 114 H 0.20 0.65 -0.05 -0.55 8.24 8.50 3jweA1 VAL 114 HA 0.43 0.00 0.35 -0.75 4.13 4.16 3jweA1 VAL 114 HB 0.19 0.06 0.09 -0.04 2.12 2.43 3jweA1 VAL 114 HG13 0.37 0.01 -0.15 -0.04 0.97 1.15 3jweA1 VAL 114 HG23 0.15 0.01 -0.05 -0.04 0.95 1.01 3jweA1 ASP 115 H 0.13 0.64 -0.13 -0.55 8.40 8.48 3jweA1 ASP 115 HA 0.08 0.02 0.35 -0.75 4.63 4.32 3jweA1 ASP 115 HB2 0.06 0.07 0.13 -0.04 2.71 2.92 3jweA1 ASP 115 HB3 0.03 -0.05 0.03 -0.04 2.70 2.67 3jweA1 SER 116 H 0.12 0.44 -0.23 -0.55 8.46 8.24 3jweA1 SER 116 HA 0.04 0.00 0.44 -0.75 4.49 4.23 3jweA1 SER 116 HB2 0.20 0.15 0.20 -0.04 3.95 4.46 3jweA1 SER 116 HB3 0.09 -0.05 0.02 -0.04 3.93 3.95 3jweA1 MET 117 H 0.04 0.52 -0.07 -0.55 8.47 8.41 3jweA1 MET 117 HA -0.00 -0.00 0.38 -0.75 4.52 4.14 3jweA1 MET 117 HB2 -0.44 0.11 0.10 -0.04 2.15 1.88 3jweA1 MET 117 HB3 -0.44 -0.00 -0.05 -0.04 2.03 1.50 3jweA1 MET 117 HG2 -0.21 0.05 0.01 -0.04 2.63 2.44 3jweA1 MET 117 HG3 -1.60 -0.06 -0.06 -0.04 2.56 0.81 3jweA1 MET 117 HE3 -0.24 0.00 -0.06 -0.04 2.10 1.76 3jweA1 GLN 118 H 0.04 0.50 -0.19 -0.55 8.47 8.28 3jweA1 GLN 118 HA 0.07 0.13 0.32 -0.75 4.36 4.13 3jweA1 GLN 118 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 3jweA1 GLN 118 HB3 0.06 -0.06 -0.07 -0.04 2.02 1.91 3jweA1 GLN 118 HG2 0.06 0.06 -0.02 -0.04 2.40 2.45 3jweA1 GLN 118 HG3 0.12 0.11 -0.05 -0.04 2.39 2.53 3jweA1 GLN 118 HE21 -0.28 0.00 -0.01 -0.04 6.97 6.64 3jweA1 GLN 118 HE22 -0.09 0.11 -0.01 -0.04 7.69 7.66 3jweA1 LYS 119 H 0.03 0.37 -0.31 -0.55 8.42 7.97 3jweA1 LYS 119 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 3jweA1 LYS 119 HB2 0.01 0.20 0.22 -0.04 1.87 2.26 3jweA1 LYS 119 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.76 3jweA1 LYS 119 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 3jweA1 LYS 119 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3jweA1 LYS 119 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 3jweA1 LYS 119 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3jweA1 LYS 119 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.89 3jweA1 LYS 119 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3jweA1 ASP 120 H -0.00 0.29 -0.18 -0.55 8.40 7.95 3jweA1 ASP 120 HA -0.16 0.01 0.44 -0.75 4.63 4.17 3jweA1 ASP 120 HB2 -0.01 0.10 0.08 -0.04 2.71 2.84 3jweA1 ASP 120 HB3 -0.39 -0.05 0.04 -0.04 2.70 2.26 3jweA1 TYR 121 H 0.09 0.25 -0.48 -0.55 8.29 7.61 3jweA1 TYR 121 HA -0.02 0.12 0.76 -0.75 4.56 4.67 3jweA1 TYR 121 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 3jweA1 TYR 121 HB3 -0.00 -0.01 0.08 -0.04 2.98 3.00 3jweA1 TYR 121 HD2 -0.04 0.13 -0.02 -0.04 7.15 7.18 3jweA1 TYR 121 HE2 -0.05 -0.04 -0.02 -0.04 6.85 6.69 3jweA1 PRO 122 HA 0.03 0.12 0.55 -0.51 4.44 4.63 3jweA1 PRO 122 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 3jweA1 PRO 122 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 3jweA1 PRO 122 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 3jweA1 PRO 122 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 3jweA1 PRO 122 HD2 -0.05 0.09 -0.03 -0.04 3.68 3.64 3jweA1 PRO 122 HD3 -0.04 0.36 -0.22 -0.04 3.65 3.71 3jweA1 GLY 123 H 0.01 0.12 0.17 -0.55 8.43 8.18 3jweA1 GLY 123 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 3jweA1 GLY 123 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 3jweA1 LEU 124 H 0.04 0.27 -0.55 -0.55 8.37 7.59 3jweA1 LEU 124 HA 0.03 0.15 0.59 -0.75 4.35 4.37 3jweA1 LEU 124 HB2 0.07 0.08 0.02 -0.04 1.64 1.77 3jweA1 LEU 124 HB3 0.06 -0.05 -0.08 -0.04 1.64 1.52 3jweA1 LEU 124 HG 0.09 0.04 -0.13 -0.04 1.64 1.61 3jweA1 LEU 124 HD13 0.09 -0.04 -0.16 -0.04 0.93 0.78 3jweA1 LEU 124 HD23 0.05 0.03 -0.12 -0.04 0.89 0.82 3jweA1 PRO 125 HA -0.10 0.08 0.63 -0.51 4.44 4.54 3jweA1 PRO 125 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 3jweA1 PRO 125 HB3 -0.11 0.02 0.17 -0.04 2.02 2.06 3jweA1 PRO 125 HG2 0.07 0.05 0.19 -0.04 2.03 2.30 3jweA1 PRO 125 HG3 -0.00 0.04 0.18 -0.04 2.03 2.20 3jweA1 PRO 125 HD2 0.07 0.13 0.47 -0.04 3.68 4.31 3jweA1 PRO 125 HD3 0.03 0.17 0.38 -0.04 3.65 4.19 3jweA1 VAL 126 H -0.14 0.19 0.30 -0.55 8.24 8.04 3jweA1 VAL 126 HA 0.20 0.27 1.05 -0.75 4.13 4.90 3jweA1 VAL 126 HB 0.12 -0.04 0.08 -0.04 2.12 2.23 3jweA1 VAL 126 HG13 0.42 -0.01 -0.12 -0.04 0.97 1.21 3jweA1 VAL 126 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 3jweA1 PHE 127 H 0.39 0.66 0.40 -0.55 8.34 9.24 3jweA1 PHE 127 HA 0.19 0.23 0.95 -0.75 4.62 5.24 3jweA1 PHE 127 HB2 0.10 0.02 0.09 -0.04 3.15 3.31 3jweA1 PHE 127 HB3 0.12 -0.05 -0.05 -0.04 3.06 3.04 3jweA1 PHE 127 HD2 0.23 0.03 -0.21 -0.04 7.28 7.28 3jweA1 PHE 127 HE2 0.04 0.06 -0.20 -0.04 7.38 7.24 3jweA1 PHE 127 HZ -0.06 0.20 -0.17 -0.04 7.32 7.25 3jweA1 LEU 128 H 0.17 0.53 0.38 -0.55 8.37 8.91 3jweA1 LEU 128 HA 0.02 0.16 1.01 -0.75 4.35 4.78 3jweA1 LEU 128 HB2 -0.15 -0.01 0.16 -0.04 1.64 1.60 3jweA1 LEU 128 HB3 -0.14 -0.05 0.02 -0.04 1.64 1.43 3jweA1 LEU 128 HG -0.55 0.04 -0.25 -0.04 1.64 0.84 3jweA1 LEU 128 HD13 -0.92 -0.01 -0.03 -0.04 0.93 -0.07 3jweA1 LEU 128 HD23 -0.22 0.01 -0.05 -0.04 0.89 0.59 3jweA1 LEU 129 H -0.08 0.76 0.33 -0.55 8.37 8.83 3jweA1 LEU 129 HA -0.11 0.26 1.04 -0.75 4.35 4.78 3jweA1 LEU 129 HB2 -0.13 0.04 -0.12 -0.04 1.64 1.38 3jweA1 LEU 129 HB3 -0.25 -0.05 0.12 -0.04 1.64 1.42 3jweA1 LEU 129 HG -0.17 0.05 -0.03 -0.04 1.64 1.44 3jweA1 LEU 129 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 3jweA1 LEU 129 HD23 -0.30 -0.04 -0.24 -0.04 0.89 0.28 3jweA1 GLY 130 H -0.11 0.69 0.33 -0.55 8.43 8.79 3jweA1 GLY 130 HA2 -0.12 0.31 0.91 -0.51 4.01 4.60 3jweA1 GLY 130 HA3 -0.08 0.15 -0.01 -0.51 4.01 3.56 3jweA1 HIS 131 H 0.04 0.48 0.06 -0.55 8.41 8.45 3jweA1 HIS 131 HA -0.03 0.39 0.99 -0.75 4.63 5.23 3jweA1 HIS 131 HB2 0.03 0.01 -0.04 -0.04 3.26 3.23 3jweA1 HIS 131 HB3 0.15 -0.08 0.08 -0.04 3.20 3.32 3jweA1 HIS 131 HD2 0.23 -0.16 -0.03 -0.04 6.97 6.97 3jweA1 HIS 131 HE1 -0.74 0.11 -0.14 -0.04 7.75 6.94 3jweA1 SER 132 H -0.21 0.60 0.08 -0.55 8.46 8.38 3jweA1 SER 132 HA -0.10 0.23 0.48 -0.75 4.49 4.35 3jweA1 SER 132 HB2 -0.47 0.11 0.01 -0.04 3.95 3.56 3jweA1 SER 132 HB3 -0.16 -0.12 0.26 -0.04 3.93 3.88 3jweA1 MET 133 H -0.02 0.08 0.36 -0.55 8.47 8.34 3jweA1 MET 133 HA -0.00 0.07 0.36 -0.75 4.52 4.20 3jweA1 MET 133 HB2 0.05 -0.02 0.24 -0.04 2.15 2.38 3jweA1 MET 133 HB3 -0.04 0.02 0.20 -0.04 2.03 2.17 3jweA1 MET 133 HG2 -0.14 0.03 -0.12 -0.04 2.63 2.37 3jweA1 MET 133 HG3 0.22 0.01 0.06 -0.04 2.56 2.82 3jweA1 MET 133 HE3 -0.69 0.03 -0.15 -0.04 2.10 1.25 3jweA1 GLY 134 H -0.05 0.29 -0.33 -0.55 8.43 7.79 3jweA1 GLY 134 HA2 -0.14 0.01 0.22 -0.51 4.01 3.59 3jweA1 GLY 134 HA3 -0.05 0.27 -0.08 -0.51 4.01 3.64 3jweA1 GLY 135 H -0.06 0.49 -0.89 -0.55 8.43 7.43 3jweA1 GLY 135 HA2 -0.08 0.11 0.34 -0.51 4.01 3.88 3jweA1 GLY 135 HA3 -0.07 0.01 0.08 -0.51 4.01 3.52 3jweA1 ALA 136 H -0.04 0.22 -0.05 -0.55 8.40 7.98 3jweA1 ALA 136 HA -0.06 0.11 0.37 -0.75 4.34 4.00 3jweA1 ALA 136 HB3 -0.06 0.08 0.11 -0.04 1.41 1.49 3jweA1 ILE 137 H 0.03 0.47 -0.15 -0.55 8.25 8.05 3jweA1 ILE 137 HA 0.10 -0.01 0.25 -0.75 4.18 3.77 3jweA1 ILE 137 HB -0.11 0.07 0.02 -0.04 1.89 1.82 3jweA1 ILE 137 HG12 -0.33 -0.07 -0.09 -0.04 1.49 0.97 3jweA1 ILE 137 HG13 0.02 0.07 -0.04 -0.04 1.21 1.22 3jweA1 ILE 137 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.54 3jweA1 ILE 137 HD13 -0.99 -0.02 -0.18 -0.04 0.88 -0.35 3jweA1 ALA 138 H -0.06 0.36 -0.39 -0.55 8.40 7.76 3jweA1 ALA 138 HA -0.15 0.01 0.31 -0.75 4.34 3.75 3jweA1 ALA 138 HB3 -0.11 0.05 0.03 -0.04 1.41 1.34 3jweA1 ILE 139 H -0.08 0.50 -0.19 -0.55 8.25 7.93 3jweA1 ILE 139 HA -0.10 0.03 0.30 -0.75 4.18 3.66 3jweA1 ILE 139 HB -0.08 0.07 0.13 -0.04 1.89 1.97 3jweA1 ILE 139 HG12 -0.22 0.01 -0.06 -0.04 1.49 1.18 3jweA1 ILE 139 HG13 -0.15 0.13 -0.01 -0.04 1.21 1.15 3jweA1 ILE 139 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.67 3jweA1 ILE 139 HD13 -0.16 -0.02 -0.15 -0.04 0.88 0.51 3jweA1 LEU 140 H -0.01 0.60 -0.10 -0.55 8.37 8.30 3jweA1 LEU 140 HA 0.02 0.05 0.29 -0.75 4.35 3.96 3jweA1 LEU 140 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 3jweA1 LEU 140 HB3 0.09 -0.07 -0.00 -0.04 1.64 1.61 3jweA1 LEU 140 HG 0.02 0.13 -0.02 -0.04 1.64 1.72 3jweA1 LEU 140 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.87 3jweA1 LEU 140 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.58 3jweA1 THR 141 H -0.05 0.36 -0.50 -0.55 8.28 7.54 3jweA1 THR 141 HA 0.01 -0.00 0.48 -0.75 4.39 4.12 3jweA1 THR 141 HB -0.20 0.15 0.16 -0.04 4.32 4.39 3jweA1 THR 141 HG23 -0.09 -0.02 -0.11 -0.04 1.22 0.97 3jweA1 ALA 142 H -0.09 0.53 0.02 -0.55 8.40 8.32 3jweA1 ALA 142 HA 0.30 0.05 0.34 -0.75 4.34 4.27 3jweA1 ALA 142 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3jweA1 ALA 143 H 0.04 0.34 -0.34 -0.55 8.40 7.90 3jweA1 ALA 143 HA 0.06 0.08 0.38 -0.75 4.34 4.10 3jweA1 ALA 143 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 3jweA1 GLU 144 H 0.08 0.28 -0.32 -0.55 8.60 8.10 3jweA1 GLU 144 HA 0.06 0.00 0.47 -0.75 4.29 4.07 3jweA1 GLU 144 HB2 0.10 0.04 0.15 -0.04 2.09 2.34 3jweA1 GLU 144 HB3 0.09 0.16 0.13 -0.04 1.99 2.32 3jweA1 GLU 144 HG2 0.06 0.00 -0.08 -0.04 2.34 2.29 3jweA1 GLU 144 HG3 0.07 -0.01 0.09 -0.04 2.34 2.45 3jweA1 ARG 145 H 0.14 0.23 -0.42 -0.55 8.46 7.86 3jweA1 ARG 145 HA 0.02 0.18 0.80 -0.75 4.34 4.58 3jweA1 ARG 145 HB2 0.16 -0.05 0.11 -0.04 1.90 2.08 3jweA1 ARG 145 HB3 -0.14 -0.01 0.05 -0.04 1.80 1.67 3jweA1 ARG 145 HG2 -0.00 0.04 -0.49 -0.04 1.67 1.18 3jweA1 ARG 145 HG3 0.04 -0.04 -0.10 -0.04 1.67 1.53 3jweA1 ARG 145 HD2 -0.57 -0.02 -0.05 -0.04 3.22 2.54 3jweA1 ARG 145 HD3 -0.22 0.05 -0.03 -0.04 3.22 2.98 3jweA1 PRO 146 HA 0.09 0.01 0.56 -0.51 4.44 4.59 3jweA1 PRO 146 HB2 0.04 -0.02 0.06 -0.04 2.28 2.31 3jweA1 PRO 146 HB3 0.05 0.04 0.14 -0.04 2.02 2.22 3jweA1 PRO 146 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 3jweA1 PRO 146 HG3 0.05 0.16 0.07 -0.04 2.03 2.27 3jweA1 PRO 146 HD2 0.03 0.03 0.10 -0.04 3.68 3.79 3jweA1 PRO 146 HD3 0.05 0.26 -0.52 -0.04 3.65 3.40 3jweA1 GLY 147 H 0.09 0.08 0.21 -0.55 8.43 8.27 3jweA1 GLY 147 HA2 0.04 0.03 0.31 -0.51 4.01 3.89 3jweA1 GLY 147 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 3jweA1 HIS 148 H 0.10 0.39 -0.26 -0.55 8.41 8.09 3jweA1 HIS 148 HA -0.17 0.12 0.59 -0.75 4.63 4.42 3jweA1 HIS 148 HB2 -0.17 0.02 -0.05 -0.04 3.26 3.02 3jweA1 HIS 148 HB3 -0.39 0.05 0.08 -0.04 3.20 2.89 3jweA1 HIS 148 HD2 -0.15 0.01 -0.00 -0.04 6.97 6.78 3jweA1 HIS 148 HE1 -0.28 -0.05 -0.10 -0.04 7.75 7.28 3jweA1 PHE 149 H 0.15 0.05 0.05 -0.55 8.34 8.04 3jweA1 PHE 149 HA -0.15 0.21 0.96 -0.75 4.62 4.89 3jweA1 PHE 149 HB2 0.03 -0.08 0.06 -0.04 3.15 3.12 3jweA1 PHE 149 HB3 -0.03 0.10 0.13 -0.04 3.06 3.22 3jweA1 PHE 149 HD2 0.07 0.07 -0.10 -0.04 7.28 7.27 3jweA1 PHE 149 HE2 0.10 0.03 -0.19 -0.04 7.38 7.28 3jweA1 PHE 149 HZ 0.07 -0.05 -0.13 -0.04 7.32 7.16 3jweA1 ALA 150 H -0.23 0.45 0.32 -0.55 8.40 8.39 3jweA1 ALA 150 HA -0.19 0.07 0.49 -0.75 4.34 3.97 3jweA1 ALA 150 HB3 -0.83 0.00 0.05 -0.04 1.41 0.59 3jweA1 GLY 151 H -0.12 0.20 0.05 -0.55 8.43 8.00 3jweA1 GLY 151 HA2 0.38 0.28 0.46 -0.51 4.01 4.62 3jweA1 GLY 151 HA3 0.71 0.03 0.34 -0.51 4.01 4.58 3jweA1 MET 152 H 0.40 0.67 0.34 -0.55 8.47 9.33 3jweA1 MET 152 HA 0.08 0.17 0.96 -0.75 4.52 4.98 3jweA1 MET 152 HB2 0.08 0.00 -0.20 -0.04 2.15 1.99 3jweA1 MET 152 HB3 0.08 -0.00 0.02 -0.04 2.03 2.09 3jweA1 MET 152 HG2 -0.09 -0.03 -0.20 -0.04 2.63 2.26 3jweA1 MET 152 HG3 -0.08 -0.01 -0.00 -0.04 2.56 2.42 3jweA1 MET 152 HE3 -0.21 0.00 -0.14 -0.04 2.10 1.71 3jweA1 VAL 153 H -0.06 0.74 0.45 -0.55 8.24 8.82 3jweA1 VAL 153 HA -0.37 0.19 1.01 -0.75 4.13 4.21 3jweA1 VAL 153 HB -0.14 -0.04 0.18 -0.04 2.12 2.08 3jweA1 VAL 153 HG13 -0.20 -0.03 -0.13 -0.04 0.97 0.57 3jweA1 VAL 153 HG23 -0.26 0.02 -0.11 -0.04 0.95 0.55 3jweA1 LEU 154 H -0.16 0.73 0.34 -0.55 8.37 8.74 3jweA1 LEU 154 HA -0.09 0.28 1.10 -0.75 4.35 4.88 3jweA1 LEU 154 HB2 -0.09 -0.02 0.18 -0.04 1.64 1.67 3jweA1 LEU 154 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.39 3jweA1 LEU 154 HG -0.14 0.03 -0.39 -0.04 1.64 1.11 3jweA1 LEU 154 HD13 -0.32 0.00 -0.14 -0.04 0.93 0.44 3jweA1 LEU 154 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 3jweA1 ILE 155 H -0.01 0.59 0.23 -0.55 8.25 8.51 3jweA1 ILE 155 HA 0.03 0.18 0.90 -0.75 4.18 4.53 3jweA1 ILE 155 HB 0.12 -0.06 0.13 -0.04 1.89 2.04 3jweA1 ILE 155 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 3jweA1 ILE 155 HG13 -0.07 0.01 -0.25 -0.04 1.21 0.85 3jweA1 ILE 155 HG23 0.13 -0.01 -0.02 -0.04 0.93 0.98 3jweA1 ILE 155 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.48 3jweA1 SER 156 H 0.03 0.78 0.36 -0.55 8.46 9.09 3jweA1 SER 156 HA 0.02 0.09 0.45 -0.75 4.49 4.29 3jweA1 SER 156 HB2 0.10 -0.06 0.25 -0.04 3.95 4.20 3jweA1 SER 156 HB3 0.06 -0.04 0.27 -0.04 3.93 4.19 3jweA1 PRO 157 HA -0.07 -0.03 0.72 -0.51 4.44 4.55 3jweA1 PRO 157 HB2 -0.09 0.11 -0.30 -0.04 2.28 1.96 3jweA1 PRO 157 HB3 -0.08 -0.00 -0.09 -0.04 2.02 1.81 3jweA1 PRO 157 HG2 -0.09 0.06 -0.16 -0.04 2.03 1.81 3jweA1 PRO 157 HG3 -0.10 0.11 -0.12 -0.04 2.03 1.88 3jweA1 PRO 157 HD2 -0.04 0.07 0.05 -0.04 3.68 3.72 3jweA1 PRO 157 HD3 -0.04 0.14 -0.15 -0.04 3.65 3.56 3jweA1 LEU 158 H -0.06 0.26 -0.01 -0.55 8.37 8.01 3jweA1 LEU 158 HA -0.05 0.07 0.52 -0.75 4.35 4.14 3jweA1 LEU 158 HB2 -0.05 -0.12 -0.07 -0.04 1.64 1.36 3jweA1 LEU 158 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.52 3jweA1 LEU 158 HG -0.14 0.06 -0.18 -0.04 1.64 1.34 3jweA1 LEU 158 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.78 3jweA1 LEU 158 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 3jweA1 VAL 159 H -0.05 0.05 0.20 -0.55 8.24 7.88 3jweA1 VAL 159 HA -0.08 0.20 0.79 -0.75 4.13 4.29 3jweA1 VAL 159 HB -0.06 0.05 -0.03 -0.04 2.12 2.04 3jweA1 VAL 159 HG13 -0.09 -0.01 -0.37 -0.04 0.97 0.46 3jweA1 VAL 159 HG23 -0.05 0.04 -0.19 -0.04 0.95 0.71 3jweA1 LEU 160 H -0.05 0.03 0.21 -0.55 8.37 8.01 3jweA1 LEU 160 HA -0.04 0.19 0.88 -0.75 4.35 4.63 3jweA1 LEU 160 HB2 -0.02 0.06 -0.12 -0.04 1.64 1.52 3jweA1 LEU 160 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 3jweA1 LEU 160 HG -0.02 0.12 -0.24 -0.04 1.64 1.46 3jweA1 LEU 160 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 3jweA1 LEU 160 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 3jweA1 ALA 161 H -0.03 0.15 0.05 -0.55 8.40 8.02 3jweA1 ALA 161 HA -0.04 0.22 0.66 -0.75 4.34 4.43 3jweA1 ALA 161 HB3 -0.04 0.04 0.01 -0.04 1.41 1.37 3jweA1 LEU 181 HA 0.01 -0.03 0.24 -0.75 4.35 3.81 3jweA1 LEU 181 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3jweA1 LEU 181 HB3 0.01 0.00 0.12 -0.04 1.64 1.74 3jweA1 LEU 181 HG 0.01 -0.11 -0.13 -0.04 1.64 1.37 3jweA1 LEU 181 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3jweA1 LEU 181 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 3jweA1 PRO 182 HA 0.03 0.20 0.86 -0.51 4.44 5.02 3jweA1 PRO 182 HB2 0.03 -0.03 0.03 -0.04 2.28 2.28 3jweA1 PRO 182 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 3jweA1 PRO 182 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3jweA1 PRO 182 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 3jweA1 PRO 182 HD2 0.02 -0.02 0.21 -0.04 3.68 3.84 3jweA1 PRO 182 HD3 0.02 0.22 0.20 -0.04 3.65 4.04 3jweA1 ASN 183 H 0.02 0.17 0.03 -0.55 8.53 8.20 3jweA1 ASN 183 HA 0.02 0.10 0.48 -0.75 4.76 4.61 3jweA1 ASN 183 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 3jweA1 ASN 183 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 3jweA1 ASN 183 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 3jweA1 ASN 183 HD22 0.01 -0.00 0.07 -0.04 7.74 7.77 3jweA1 LEU 184 H 0.02 0.08 -0.63 -0.55 8.37 7.30 3jweA1 LEU 184 HA 0.02 0.03 0.45 -0.75 4.35 4.10 3jweA1 LEU 184 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 3jweA1 LEU 184 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 3jweA1 LEU 184 HG 0.02 0.05 0.04 -0.04 1.64 1.70 3jweA1 LEU 184 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3jweA1 LEU 184 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3jweA1 SER 185 H 0.02 0.12 0.19 -0.55 8.46 8.25 3jweA1 SER 185 HA 0.04 0.18 0.74 -0.75 4.49 4.70 3jweA1 SER 185 HB2 0.02 0.10 -0.05 -0.04 3.95 3.98 3jweA1 SER 185 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 3jweA1 LEU 186 H 0.04 0.46 0.12 -0.55 8.37 8.45 3jweA1 LEU 186 HA 0.02 0.14 0.70 -0.75 4.35 4.46 3jweA1 LEU 186 HB2 0.04 0.07 0.05 -0.04 1.64 1.75 3jweA1 LEU 186 HB3 0.04 -0.12 0.10 -0.04 1.64 1.62 3jweA1 LEU 186 HG 0.02 0.04 0.07 -0.04 1.64 1.72 3jweA1 LEU 186 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 3jweA1 LEU 186 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 3jweA1 GLY 187 H 0.03 -0.12 -0.07 -0.55 8.43 7.72 3jweA1 GLY 187 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 3jweA1 GLY 187 HA3 0.02 0.26 0.76 -0.51 4.01 4.54 3jweA1 PRO 188 HA 0.04 -0.00 0.36 -0.51 4.44 4.33 3jweA1 PRO 188 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3jweA1 PRO 188 HB3 0.04 0.25 0.13 -0.04 2.02 2.41 3jweA1 PRO 188 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 3jweA1 PRO 188 HG3 0.03 -0.10 0.17 -0.04 2.03 2.08 3jweA1 PRO 188 HD2 0.02 0.16 0.19 -0.04 3.68 4.00 3jweA1 PRO 188 HD3 0.02 0.00 0.23 -0.04 3.65 3.86 3jweA1 ILE 189 H 0.04 0.09 0.14 -0.55 8.25 7.98 3jweA1 ILE 189 HA 0.00 0.12 0.58 -0.75 4.18 4.13 3jweA1 ILE 189 HB 0.02 0.01 0.10 -0.04 1.89 1.98 3jweA1 ILE 189 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 3jweA1 ILE 189 HG13 -0.02 -0.08 0.12 -0.04 1.21 1.18 3jweA1 ILE 189 HG23 0.00 0.00 -0.24 -0.04 0.93 0.66 3jweA1 ILE 189 HD13 -0.02 0.03 0.01 -0.04 0.88 0.86 3jweA1 ASP 190 H -0.01 0.15 0.13 -0.55 8.40 8.11 3jweA1 ASP 190 HA 0.01 0.15 0.66 -0.75 4.63 4.70 3jweA1 ASP 190 HB2 -0.00 0.12 0.12 -0.04 2.71 2.90 3jweA1 ASP 190 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.82 3jweA1 SER 191 H 0.03 0.30 0.17 -0.55 8.46 8.41 3jweA1 SER 191 HA -0.09 0.05 0.34 -0.75 4.49 4.04 3jweA1 SER 191 HB2 -0.01 0.00 0.11 -0.04 3.95 4.02 3jweA1 SER 191 HB3 0.10 0.12 0.12 -0.04 3.93 4.23 3jweA1 SER 192 H 0.00 0.08 -0.44 -0.55 8.46 7.55 3jweA1 SER 192 HA 0.04 0.13 0.46 -0.75 4.49 4.37 3jweA1 SER 192 HB2 0.06 0.05 0.07 -0.04 3.95 4.09 3jweA1 SER 192 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 3jweA1 VAL 193 H -0.04 0.47 -0.19 -0.55 8.24 7.93 3jweA1 VAL 193 HA -0.26 0.13 0.44 -0.75 4.13 3.68 3jweA1 VAL 193 HB -0.23 -0.06 0.13 -0.04 2.12 1.92 3jweA1 VAL 193 HG13 -0.10 0.02 0.04 -0.04 0.97 0.89 3jweA1 VAL 193 HG23 -0.09 0.06 -0.10 -0.04 0.95 0.78 3jweA1 LEU 194 H -0.02 0.34 -0.42 -0.55 8.37 7.72 3jweA1 LEU 194 HA 0.05 -0.06 0.50 -0.75 4.35 4.09 3jweA1 LEU 194 HB2 -0.15 0.39 0.17 -0.04 1.64 2.01 3jweA1 LEU 194 HB3 -0.14 -0.03 -0.06 -0.04 1.64 1.36 3jweA1 LEU 194 HG -0.18 -0.06 0.01 -0.04 1.64 1.36 3jweA1 LEU 194 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.72 3jweA1 LEU 194 HD23 -0.86 0.02 0.03 -0.04 0.89 0.04 3jweA1 SER 195 H 0.09 0.44 -0.03 -0.55 8.46 8.42 3jweA1 SER 195 HA 0.03 -0.04 0.57 -0.75 4.49 4.30 3jweA1 SER 195 HB2 -0.07 0.08 -0.17 -0.04 3.95 3.75 3jweA1 SER 195 HB3 -0.05 0.06 -0.05 -0.04 3.93 3.85 3jweA1 ARG 196 H -0.29 0.02 0.14 -0.55 8.46 7.78 3jweA1 ARG 196 HA -0.29 0.25 0.56 -0.75 4.34 4.10 3jweA1 ARG 196 HB2 -0.32 -0.16 0.12 -0.04 1.90 1.50 3jweA1 ARG 196 HB3 -0.25 0.04 0.07 -0.04 1.80 1.62 3jweA1 ARG 196 HG2 -0.74 0.09 0.04 -0.04 1.67 1.02 3jweA1 ARG 196 HG3 -1.68 -0.06 0.01 -0.04 1.67 -0.11 3jweA1 ARG 196 HD2 -0.23 0.01 0.01 -0.04 3.22 2.96 3jweA1 ARG 196 HD3 -0.37 0.33 0.01 -0.04 3.22 3.15 3jweA1 ASN 197 H -0.12 0.01 -0.17 -0.55 8.53 7.70 3jweA1 ASN 197 HA -0.07 0.08 0.53 -0.75 4.76 4.54 3jweA1 ASN 197 HB2 -0.09 -0.06 -0.31 -0.04 2.88 2.38 3jweA1 ASN 197 HB3 -0.08 0.15 0.09 -0.04 2.79 2.91 3jweA1 ASN 197 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 3jweA1 ASN 197 HD22 -0.08 0.39 -0.08 -0.04 7.74 7.92 3jweA1 LYS 198 H -0.04 0.25 0.20 -0.55 8.42 8.28 3jweA1 LYS 198 HA -0.01 0.11 0.34 -0.75 4.32 4.01 3jweA1 LYS 198 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 3jweA1 LYS 198 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 3jweA1 LYS 198 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 3jweA1 LYS 198 HG3 -0.02 0.07 0.10 -0.04 1.46 1.57 3jweA1 LYS 198 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 3jweA1 LYS 198 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 3jweA1 LYS 198 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3jweA1 LYS 198 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3jweA1 THR 199 H -0.03 0.07 -0.16 -0.55 8.28 7.62 3jweA1 THR 199 HA -0.01 0.14 0.46 -0.75 4.39 4.22 3jweA1 THR 199 HB -0.03 -0.05 0.07 -0.04 4.32 4.26 3jweA1 THR 199 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 3jweA1 GLU 200 H -0.03 0.09 -0.19 -0.55 8.60 7.93 3jweA1 GLU 200 HA -0.01 0.05 0.41 -0.75 4.29 3.98 3jweA1 GLU 200 HB2 -0.06 0.05 0.13 -0.04 2.09 2.17 3jweA1 GLU 200 HB3 -0.05 0.02 0.07 -0.04 1.99 1.99 3jweA1 GLU 200 HG2 -0.05 -0.11 -0.01 -0.04 2.34 2.13 3jweA1 GLU 200 HG3 -0.08 0.12 -0.00 -0.04 2.34 2.33 3jweA1 VAL 201 H -0.00 0.35 -0.29 -0.55 8.24 7.74 3jweA1 VAL 201 HA 0.02 0.03 0.44 -0.75 4.13 3.87 3jweA1 VAL 201 HB 0.01 0.11 0.06 -0.04 2.12 2.26 3jweA1 VAL 201 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3jweA1 VAL 201 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 3jweA1 ASP 202 H 0.03 0.33 -0.24 -0.55 8.40 7.97 3jweA1 ASP 202 HA 0.05 0.03 0.38 -0.75 4.63 4.33 3jweA1 ASP 202 HB2 0.01 0.11 0.21 -0.04 2.71 3.01 3jweA1 ASP 202 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 3jweA1 ILE 203 H 0.03 0.39 -0.12 -0.55 8.25 8.00 3jweA1 ILE 203 HA 0.02 0.05 0.37 -0.75 4.18 3.87 3jweA1 ILE 203 HB 0.03 0.05 0.14 -0.04 1.89 2.07 3jweA1 ILE 203 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 3jweA1 ILE 203 HG13 0.01 0.03 -0.02 -0.04 1.21 1.19 3jweA1 ILE 203 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 3jweA1 ILE 203 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3jweA1 TYR 204 H 0.16 0.45 -0.17 -0.55 8.29 8.18 3jweA1 TYR 204 HA 0.01 -0.04 0.38 -0.75 4.56 4.16 3jweA1 TYR 204 HB2 -0.01 -0.03 0.14 -0.04 3.06 3.12 3jweA1 TYR 204 HB3 0.01 0.14 0.24 -0.04 2.98 3.33 3jweA1 TYR 204 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 3jweA1 TYR 204 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 3jweA1 ASN 205 H 0.19 0.62 -0.05 -0.55 8.53 8.75 3jweA1 ASN 205 HA 0.02 0.01 0.34 -0.75 4.76 4.37 3jweA1 ASN 205 HB2 0.08 0.07 0.10 -0.04 2.88 3.09 3jweA1 ASN 205 HB3 0.06 -0.03 0.09 -0.04 2.79 2.87 3jweA1 ASN 205 HD21 0.21 -0.12 0.04 -0.04 7.03 7.12 3jweA1 ASN 205 HD22 0.17 0.07 0.04 -0.04 7.74 7.97 3jweA1 SER 206 H -0.00 0.28 -0.63 -0.55 8.46 7.56 3jweA1 SER 206 HA -0.02 0.16 0.88 -0.75 4.49 4.75 3jweA1 SER 206 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.96 3jweA1 SER 206 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.80 3jweA1 ASP 207 H -0.07 0.39 0.04 -0.55 8.40 8.20 3jweA1 ASP 207 HA -0.02 0.09 0.63 -0.75 4.63 4.58 3jweA1 ASP 207 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 3jweA1 ASP 207 HB3 -0.06 0.03 0.21 -0.04 2.70 2.84 3jweA1 PRO 208 HA -0.07 0.17 0.44 -0.51 4.44 4.47 3jweA1 PRO 208 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 3jweA1 PRO 208 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 3jweA1 PRO 208 HG2 -0.09 -0.04 0.06 -0.04 2.03 1.93 3jweA1 PRO 208 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 3jweA1 PRO 208 HD2 -0.04 -0.02 0.27 -0.04 3.68 3.84 3jweA1 PRO 208 HD3 -0.04 0.35 0.32 -0.04 3.65 4.23 3jweA1 LEU 209 H -0.15 0.03 -0.27 -0.55 8.37 7.43 3jweA1 LEU 209 HA -0.20 0.19 0.49 -0.75 4.35 4.07 3jweA1 LEU 209 HB2 -0.85 -0.04 -0.02 -0.04 1.64 0.68 3jweA1 LEU 209 HB3 -0.78 -0.13 0.06 -0.04 1.64 0.75 3jweA1 LEU 209 HG -0.25 0.02 -0.05 -0.04 1.64 1.32 3jweA1 LEU 209 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.47 3jweA1 LEU 209 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47 3jweA1 ILE 210 H -0.09 0.31 -0.37 -0.55 8.25 7.55 3jweA1 ILE 210 HA 0.03 0.18 0.73 -0.75 4.18 4.37 3jweA1 ILE 210 HB -0.22 0.25 0.12 -0.04 1.89 2.01 3jweA1 ILE 210 HG12 0.06 -0.09 -0.02 -0.04 1.49 1.41 3jweA1 ILE 210 HG13 0.12 -0.16 -0.07 -0.04 1.21 1.06 3jweA1 ILE 210 HG23 -0.49 -0.02 -0.29 -0.04 0.93 0.08 3jweA1 ILE 210 HD13 -0.24 0.01 0.05 -0.04 0.88 0.66 3jweA1 CYS 211 H 0.01 0.55 0.30 -0.55 8.50 8.82 3jweA1 CYS 211 HA -0.04 0.09 0.74 -0.75 4.58 4.61 3jweA1 CYS 211 HB2 -0.06 0.06 0.17 -0.04 2.97 3.10 3jweA1 CYS 211 HB3 -0.02 -0.07 0.31 -0.04 2.97 3.14 3jweA1 ARG 212 H -0.03 0.24 0.13 -0.55 8.46 8.25 3jweA1 ARG 212 HA 0.09 0.13 0.68 -0.75 4.34 4.48 3jweA1 ARG 212 HB2 -0.01 0.04 0.07 -0.04 1.90 1.97 3jweA1 ARG 212 HB3 0.07 -0.05 0.10 -0.04 1.80 1.88 3jweA1 ARG 212 HG2 0.06 -0.09 -0.07 -0.04 1.67 1.54 3jweA1 ARG 212 HG3 -0.20 0.04 -0.24 -0.04 1.67 1.23 3jweA1 ARG 212 HD2 0.03 -0.08 0.02 -0.04 3.22 3.15 3jweA1 ARG 212 HD3 -0.14 -0.01 -0.07 -0.04 3.22 2.95 3jweA1 ALA 213 H 0.01 0.01 -0.12 -0.55 8.40 7.75 3jweA1 ALA 213 HA 0.02 0.01 0.43 -0.75 4.34 4.05 3jweA1 ALA 213 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3jweA1 GLY 214 H 0.03 0.05 0.10 -0.55 8.43 8.06 3jweA1 GLY 214 HA2 0.05 0.12 0.11 -0.51 4.01 3.78 3jweA1 GLY 214 HA3 0.04 -0.24 0.14 -0.51 4.01 3.44 3jweA1 LEU 215 H 0.06 0.15 0.08 -0.55 8.37 8.12 3jweA1 LEU 215 HA 0.13 0.10 0.48 -0.75 4.35 4.31 3jweA1 LEU 215 HB2 0.10 0.03 0.10 -0.04 1.64 1.83 3jweA1 LEU 215 HB3 0.08 -0.03 0.11 -0.04 1.64 1.76 3jweA1 LEU 215 HG 0.16 0.14 -0.23 -0.04 1.64 1.66 3jweA1 LEU 215 HD13 0.31 -0.01 -0.02 -0.04 0.93 1.17 3jweA1 LEU 215 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 3jweA1 LYS 216 H 0.14 0.17 0.21 -0.55 8.42 8.39 3jweA1 LYS 216 HA 0.07 0.20 0.67 -0.75 4.32 4.50 3jweA1 LYS 216 HB2 0.11 0.04 0.23 -0.04 1.87 2.21 3jweA1 LYS 216 HB3 0.08 -0.02 0.11 -0.04 1.79 1.92 3jweA1 LYS 216 HG2 0.03 0.04 -0.06 -0.04 1.46 1.42 3jweA1 LYS 216 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 3jweA1 LYS 216 HD2 -0.03 0.15 -0.01 -0.04 1.69 1.76 3jweA1 LYS 216 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3jweA1 LYS 216 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3jweA1 LYS 216 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.85 3jweA1 VAL 217 H 0.06 0.81 0.29 -0.55 8.24 8.85 3jweA1 VAL 217 HA 0.06 0.01 0.29 -0.75 4.13 3.74 3jweA1 VAL 217 HB 0.04 0.14 0.21 -0.04 2.12 2.48 3jweA1 VAL 217 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 3jweA1 VAL 217 HG23 0.03 0.01 -0.09 -0.04 0.95 0.87 3jweA1 CYS 218 H 0.08 0.33 0.01 -0.55 8.50 8.37 3jweA1 CYS 218 HA 0.07 0.07 0.39 -0.75 4.58 4.36 3jweA1 CYS 218 HB2 0.08 0.18 0.17 -0.04 2.97 3.36 3jweA1 CYS 218 HB3 0.13 -0.02 0.07 -0.04 2.97 3.11 3jweA1 PHE 219 H 0.27 0.15 -0.21 -0.55 8.34 7.99 3jweA1 PHE 219 HA 0.12 -0.03 0.37 -0.75 4.62 4.32 3jweA1 PHE 219 HB2 0.09 0.20 0.23 -0.04 3.15 3.63 3jweA1 PHE 219 HB3 0.09 0.06 0.12 -0.04 3.06 3.28 3jweA1 PHE 219 HD2 0.15 -0.06 -0.08 -0.04 7.28 7.25 3jweA1 PHE 219 HE2 0.37 -0.04 -0.12 -0.04 7.38 7.54 3jweA1 PHE 219 HZ 0.31 -0.01 -0.08 -0.04 7.32 7.50 3jweA1 GLY 220 H 0.15 0.67 -0.18 -0.55 8.43 8.53 3jweA1 GLY 220 HA2 -0.00 -0.06 0.38 -0.51 4.01 3.81 3jweA1 GLY 220 HA3 0.04 0.11 0.23 -0.51 4.01 3.89 3jweA1 ILE 221 H 0.04 0.58 -0.17 -0.55 8.25 8.15 3jweA1 ILE 221 HA -0.01 0.01 0.43 -0.75 4.18 3.85 3jweA1 ILE 221 HB 0.03 0.24 0.22 -0.04 1.89 2.33 3jweA1 ILE 221 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 3jweA1 ILE 221 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 3jweA1 ILE 221 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3jweA1 ILE 221 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 3jweA1 GLN 222 H 0.00 0.39 -0.15 -0.55 8.47 8.17 3jweA1 GLN 222 HA 0.02 -0.02 0.41 -0.75 4.36 4.01 3jweA1 GLN 222 HB2 -0.08 0.19 0.15 -0.04 2.15 2.37 3jweA1 GLN 222 HB3 0.19 -0.17 0.02 -0.04 2.02 2.02 3jweA1 GLN 222 HG2 0.10 0.22 0.03 -0.04 2.40 2.71 3jweA1 GLN 222 HG3 0.15 0.01 -0.10 -0.04 2.39 2.42 3jweA1 GLN 222 HE21 0.05 0.05 0.01 -0.04 6.97 7.04 3jweA1 GLN 222 HE22 0.07 0.07 -0.03 -0.04 7.69 7.77 3jweA1 LEU 223 H -0.19 0.61 -0.07 -0.55 8.37 8.17 3jweA1 LEU 223 HA -0.37 -0.04 0.43 -0.75 4.35 3.62 3jweA1 LEU 223 HB2 -0.14 0.17 0.11 -0.04 1.64 1.75 3jweA1 LEU 223 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 3jweA1 LEU 223 HG -0.50 0.24 -0.02 -0.04 1.64 1.32 3jweA1 LEU 223 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 3jweA1 LEU 223 HD23 -0.20 -0.04 -0.02 -0.04 0.89 0.59 3jweA1 LEU 224 H -0.11 0.47 -0.31 -0.55 8.37 7.88 3jweA1 LEU 224 HA -0.11 0.01 0.55 -0.75 4.35 4.05 3jweA1 LEU 224 HB2 -0.05 0.22 0.20 -0.04 1.64 1.97 3jweA1 LEU 224 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 3jweA1 LEU 224 HG -0.05 0.18 0.03 -0.04 1.64 1.76 3jweA1 LEU 224 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3jweA1 LEU 224 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.73 3jweA1 ASN 225 H -0.10 0.39 -0.08 -0.55 8.53 8.19 3jweA1 ASN 225 HA -0.06 0.06 0.43 -0.75 4.76 4.44 3jweA1 ASN 225 HB2 -0.04 0.14 0.26 -0.04 2.88 3.20 3jweA1 ASN 225 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.74 3jweA1 ASN 225 HD21 0.02 0.04 -0.02 -0.04 7.03 7.02 3jweA1 ASN 225 HD22 0.04 -0.16 0.06 -0.04 7.74 7.64 3jweA1 ALA 226 H -0.41 0.54 -0.05 -0.55 8.40 7.94 3jweA1 ALA 226 HA -0.44 -0.00 0.28 -0.75 4.34 3.42 3jweA1 ALA 226 HB3 -1.36 0.05 0.07 -0.04 1.41 0.12 3jweA1 VAL 227 H -0.23 0.38 -0.34 -0.55 8.24 7.50 3jweA1 VAL 227 HA -0.13 0.06 0.29 -0.75 4.13 3.59 3jweA1 VAL 227 HB -0.11 0.13 0.10 -0.04 2.12 2.19 3jweA1 VAL 227 HG13 -0.07 0.05 -0.17 -0.04 0.97 0.74 3jweA1 VAL 227 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 3jweA1 SER 228 H -0.10 0.47 -0.18 -0.55 8.46 8.11 3jweA1 SER 228 HA -0.05 0.02 0.44 -0.75 4.49 4.14 3jweA1 SER 228 HB2 -0.05 0.04 0.14 -0.04 3.95 4.04 3jweA1 SER 228 HB3 -0.05 0.10 0.17 -0.04 3.93 4.11 3jweA1 ARG 229 H -0.08 0.50 -0.16 -0.55 8.46 8.17 3jweA1 ARG 229 HA -0.02 0.06 0.49 -0.75 4.34 4.12 3jweA1 ARG 229 HB2 -0.05 0.06 0.07 -0.04 1.90 1.93 3jweA1 ARG 229 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.72 3jweA1 ARG 229 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 3jweA1 ARG 229 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.63 3jweA1 ARG 229 HD2 0.05 -0.06 -0.18 -0.04 3.22 2.99 3jweA1 ARG 229 HD3 0.08 0.00 -0.07 -0.04 3.22 3.19 3jweA1 VAL 230 H -0.08 0.50 -0.08 -0.55 8.24 8.03 3jweA1 VAL 230 HA -0.04 0.02 0.43 -0.75 4.13 3.78 3jweA1 VAL 230 HB -0.09 0.10 0.20 -0.04 2.12 2.29 3jweA1 VAL 230 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 3jweA1 VAL 230 HG23 -0.09 0.03 0.05 -0.04 0.95 0.90 3jweA1 GLU 231 H -0.05 0.47 -0.14 -0.55 8.60 8.34 3jweA1 GLU 231 HA -0.02 0.01 0.32 -0.75 4.29 3.84 3jweA1 GLU 231 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 3jweA1 GLU 231 HB3 -0.03 0.13 0.15 -0.04 1.99 2.20 3jweA1 GLU 231 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 3jweA1 GLU 231 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 3jweA1 ARG 232 H -0.02 0.32 -0.24 -0.55 8.46 7.97 3jweA1 ARG 232 HA -0.00 0.06 0.48 -0.75 4.34 4.12 3jweA1 ARG 232 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3jweA1 ARG 232 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 3jweA1 ARG 232 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 3jweA1 ARG 232 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 3jweA1 ARG 232 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3jweA1 ARG 232 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.13 3jweA1 ALA 233 H -0.01 0.33 -0.34 -0.55 8.40 7.84 3jweA1 ALA 233 HA 0.01 0.07 0.56 -0.75 4.34 4.22 3jweA1 ALA 233 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 3jweA1 LEU 234 H -0.01 0.37 -0.14 -0.55 8.37 8.04 3jweA1 LEU 234 HA 0.00 -0.09 0.37 -0.75 4.35 3.88 3jweA1 LEU 234 HB2 0.00 0.15 0.06 -0.04 1.64 1.80 3jweA1 LEU 234 HB3 0.01 0.04 -0.26 -0.04 1.64 1.39 3jweA1 LEU 234 HG -0.03 0.30 -0.01 -0.04 1.64 1.86 3jweA1 LEU 234 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3jweA1 LEU 234 HD23 -0.06 -0.05 -0.05 -0.04 0.89 0.69 3jweA1 PRO 235 HA 0.03 0.16 0.40 -0.51 4.44 4.52 3jweA1 PRO 235 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 3jweA1 PRO 235 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 3jweA1 PRO 235 HG2 0.01 -0.01 0.03 -0.04 2.03 2.03 3jweA1 PRO 235 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3jweA1 PRO 235 HD2 0.01 0.29 -0.35 -0.04 3.68 3.59 3jweA1 PRO 235 HD3 0.01 0.17 -0.00 -0.04 3.65 3.78 3jweA1 LYS 236 H 0.02 0.49 -0.42 -0.55 8.42 7.97 3jweA1 LYS 236 HA 0.03 0.17 0.88 -0.75 4.32 4.64 3jweA1 LYS 236 HB2 0.03 -0.05 0.15 -0.04 1.87 1.95 3jweA1 LYS 236 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 3jweA1 LYS 236 HG2 0.03 0.21 -0.04 -0.04 1.46 1.61 3jweA1 LYS 236 HG3 0.03 -0.00 0.02 -0.04 1.46 1.47 3jweA1 LYS 236 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 3jweA1 LYS 236 HD3 0.02 0.10 0.09 -0.04 1.68 1.84 3jweA1 LYS 236 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3jweA1 LYS 236 HE3 0.03 0.06 -0.02 -0.04 2.99 3.01 3jweA1 LEU 237 H 0.04 0.42 0.02 -0.55 8.37 8.30 3jweA1 LEU 237 HA 0.06 -0.01 0.51 -0.75 4.35 4.16 3jweA1 LEU 237 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 3jweA1 LEU 237 HB3 0.05 0.02 0.25 -0.04 1.64 1.91 3jweA1 LEU 237 HG 0.09 0.01 -0.18 -0.04 1.64 1.51 3jweA1 LEU 237 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3jweA1 LEU 237 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 3jweA1 THR 238 H 0.09 0.13 0.23 -0.55 8.28 8.17 3jweA1 THR 238 HA 0.10 0.15 0.72 -0.75 4.39 4.62 3jweA1 THR 238 HB 0.06 -0.03 0.06 -0.04 4.32 4.38 3jweA1 THR 238 HG23 0.05 0.05 -0.29 -0.04 1.22 0.99 3jweA1 VAL 239 H 0.14 -0.03 0.02 -0.55 8.24 7.81 3jweA1 VAL 239 HA 0.14 0.19 0.41 -0.75 4.13 4.12 3jweA1 VAL 239 HB 0.15 -0.07 0.08 -0.04 2.12 2.24 3jweA1 VAL 239 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 3jweA1 VAL 239 HG23 0.18 0.09 -0.13 -0.04 0.95 1.04 3jweA1 PRO 240 HA 0.18 0.16 0.60 -0.51 4.44 4.87 3jweA1 PRO 240 HB2 0.34 -0.01 0.19 -0.04 2.28 2.76 3jweA1 PRO 240 HB3 0.15 -0.02 0.19 -0.04 2.02 2.30 3jweA1 PRO 240 HG2 0.05 0.26 0.21 -0.04 2.03 2.51 3jweA1 PRO 240 HG3 0.07 -0.04 0.17 -0.04 2.03 2.18 3jweA1 PRO 240 HD2 0.15 0.10 -0.06 -0.04 3.68 3.82 3jweA1 PRO 240 HD3 0.10 0.10 0.23 -0.04 3.65 4.04 3jweA1 PHE 241 H 0.00 0.58 0.46 -0.55 8.34 8.83 3jweA1 PHE 241 HA -0.06 0.21 0.99 -0.75 4.62 5.01 3jweA1 PHE 241 HB2 -0.12 -0.01 0.02 -0.04 3.15 3.00 3jweA1 PHE 241 HB3 0.01 0.02 -0.18 -0.04 3.06 2.87 3jweA1 PHE 241 HD2 -0.02 0.13 -0.25 -0.04 7.28 7.09 3jweA1 PHE 241 HE2 0.00 -0.04 -0.16 -0.04 7.38 7.14 3jweA1 PHE 241 HZ 0.01 0.15 -0.16 -0.04 7.32 7.28 3jweA1 LEU 242 H -0.63 0.56 0.40 -0.55 8.37 8.16 3jweA1 LEU 242 HA -0.37 0.15 0.86 -0.75 4.35 4.24 3jweA1 LEU 242 HB2 -2.28 0.07 0.01 -0.04 1.64 -0.61 3jweA1 LEU 242 HB3 -1.33 -0.03 0.16 -0.04 1.64 0.40 3jweA1 LEU 242 HG -0.31 -0.07 -0.31 -0.04 1.64 0.91 3jweA1 LEU 242 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.65 3jweA1 LEU 242 HD23 -0.27 -0.02 -0.17 -0.04 0.89 0.39 3jweA1 LEU 243 H -0.06 0.70 0.30 -0.55 8.37 8.77 3jweA1 LEU 243 HA -0.03 0.17 1.01 -0.75 4.35 4.75 3jweA1 LEU 243 HB2 0.23 0.05 -0.07 -0.04 1.64 1.81 3jweA1 LEU 243 HB3 0.08 0.07 0.22 -0.04 1.64 1.97 3jweA1 LEU 243 HG -0.02 -0.10 -0.20 -0.04 1.64 1.28 3jweA1 LEU 243 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 3jweA1 LEU 243 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 3jweA1 LEU 244 H -0.02 0.76 0.39 -0.55 8.37 8.96 3jweA1 LEU 244 HA 0.08 0.24 1.01 -0.75 4.35 4.92 3jweA1 LEU 244 HB2 0.05 -0.10 0.18 -0.04 1.64 1.72 3jweA1 LEU 244 HB3 0.24 -0.03 0.05 -0.04 1.64 1.86 3jweA1 LEU 244 HG -0.04 0.02 -0.22 -0.04 1.64 1.36 3jweA1 LEU 244 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 3jweA1 LEU 244 HD23 0.09 0.03 -0.15 -0.04 0.89 0.83 3jweA1 GLN 245 H 0.09 0.72 0.38 -0.55 8.47 9.11 3jweA1 GLN 245 HA 0.06 0.04 0.89 -0.75 4.36 4.59 3jweA1 GLN 245 HB2 -0.04 0.03 -0.13 -0.04 2.15 1.98 3jweA1 GLN 245 HB3 -0.07 0.04 -0.00 -0.04 2.02 1.94 3jweA1 GLN 245 HG2 -0.13 -0.02 -0.01 -0.04 2.40 2.19 3jweA1 GLN 245 HG3 -0.02 0.04 -0.24 -0.04 2.39 2.13 3jweA1 GLN 245 HE21 0.07 0.16 0.12 -0.04 6.97 7.27 3jweA1 GLN 245 HE22 0.05 0.42 0.16 -0.04 7.69 8.27 3jweA1 GLY 246 H 0.09 0.21 0.21 -0.55 8.43 8.39 3jweA1 GLY 246 HA2 0.16 0.07 0.89 -0.51 4.01 4.62 3jweA1 GLY 246 HA3 0.13 0.23 0.25 -0.51 4.01 4.11 3jweA1 SER 247 H 0.11 0.43 0.26 -0.55 8.46 8.71 3jweA1 SER 247 HA 0.08 0.06 0.45 -0.75 4.49 4.33 3jweA1 SER 247 HB2 0.09 0.07 0.11 -0.04 3.95 4.18 3jweA1 SER 247 HB3 0.08 0.01 0.08 -0.04 3.93 4.07 3jweA1 ALA 248 H 0.13 0.35 -0.20 -0.55 8.40 8.13 3jweA1 ALA 248 HA 0.05 0.19 0.68 -0.75 4.34 4.51 3jweA1 ALA 248 HB3 0.18 0.02 -0.08 -0.04 1.41 1.49 3jweA1 ASP 249 H 0.07 0.32 -0.42 -0.55 8.40 7.82 3jweA1 ASP 249 HA 0.04 -0.07 0.45 -0.75 4.63 4.29 3jweA1 ASP 249 HB2 0.11 0.12 0.06 -0.04 2.71 2.96 3jweA1 ASP 249 HB3 0.06 0.15 0.12 -0.04 2.70 2.99 3jweA1 ARG 250 H -0.12 0.19 0.19 -0.55 8.46 8.16 3jweA1 ARG 250 HA -0.07 0.21 0.68 -0.75 4.34 4.41 3jweA1 ARG 250 HB2 -0.17 -0.02 0.11 -0.04 1.90 1.78 3jweA1 ARG 250 HB3 -0.10 0.01 0.13 -0.04 1.80 1.80 3jweA1 ARG 250 HG2 -0.09 0.02 -0.06 -0.04 1.67 1.50 3jweA1 ARG 250 HG3 -0.19 0.14 -0.13 -0.04 1.67 1.46 3jweA1 ARG 250 HD2 -0.14 0.01 -0.01 -0.04 3.22 3.04 3jweA1 ARG 250 HD3 -0.21 -0.04 0.03 -0.04 3.22 2.96 3jweA1 LEU 251 H -0.12 -0.07 -0.19 -0.55 8.37 7.45 3jweA1 LEU 251 HA -0.13 0.23 0.77 -0.75 4.35 4.45 3jweA1 LEU 251 HB2 -0.65 -0.08 0.09 -0.04 1.64 0.96 3jweA1 LEU 251 HB3 -0.42 0.03 -0.02 -0.04 1.64 1.18 3jweA1 LEU 251 HG -0.18 -0.04 -0.19 -0.04 1.64 1.19 3jweA1 LEU 251 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 3jweA1 LEU 251 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 3jweA1 CYS 252 H -0.06 0.04 -0.08 -0.55 8.50 7.85 3jweA1 CYS 252 HA -0.03 0.20 0.79 -0.75 4.58 4.78 3jweA1 CYS 252 HB2 0.15 -0.07 0.11 -0.04 2.97 3.12 3jweA1 CYS 252 HB3 0.03 0.12 -0.03 -0.04 2.97 3.06 3jweA1 ASP 253 H -0.02 0.23 -0.07 -0.55 8.40 8.00 3jweA1 ASP 253 HA 0.01 0.23 0.40 -0.75 4.63 4.52 3jweA1 ASP 253 HB2 -0.01 0.14 0.06 -0.04 2.71 2.86 3jweA1 ASP 253 HB3 0.01 -0.11 0.04 -0.04 2.70 2.60 3jweA1 SER 254 H 0.04 0.28 0.22 -0.55 8.46 8.44 3jweA1 SER 254 HA -0.05 0.06 0.36 -0.75 4.49 4.10 3jweA1 SER 254 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 3jweA1 SER 254 HB3 0.03 0.17 0.13 -0.04 3.93 4.22 3jweA1 LYS 255 H 0.08 0.09 -0.35 -0.55 8.42 7.68 3jweA1 LYS 255 HA 0.27 0.08 0.31 -0.75 4.32 4.23 3jweA1 LYS 255 HB2 0.05 -0.03 0.01 -0.04 1.87 1.86 3jweA1 LYS 255 HB3 0.06 0.06 -0.04 -0.04 1.79 1.83 3jweA1 LYS 255 HG2 0.08 0.04 0.02 -0.04 1.46 1.56 3jweA1 LYS 255 HG3 0.08 -0.05 0.02 -0.04 1.46 1.48 3jweA1 LYS 255 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3jweA1 LYS 255 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 3jweA1 LYS 255 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3jweA1 LYS 255 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3jweA1 GLY 256 H 0.02 0.32 -0.25 -0.55 8.43 7.97 3jweA1 GLY 256 HA2 0.01 0.05 0.26 -0.51 4.01 3.81 3jweA1 GLY 256 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74 3jweA1 ALA 257 H -0.08 0.30 -0.28 -0.55 8.40 7.80 3jweA1 ALA 257 HA -0.07 0.05 0.42 -0.75 4.34 3.99 3jweA1 ALA 257 HB3 -0.23 0.03 0.03 -0.04 1.41 1.20 3jweA1 TYR 258 H -0.08 0.38 -0.14 -0.55 8.29 7.90 3jweA1 TYR 258 HA 0.03 0.07 0.45 -0.75 4.56 4.35 3jweA1 TYR 258 HB2 0.01 0.12 0.12 -0.04 3.06 3.27 3jweA1 TYR 258 HB3 0.02 0.01 0.02 -0.04 2.98 2.98 3jweA1 TYR 258 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.02 3jweA1 TYR 258 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.68 3jweA1 LEU 259 H 0.09 0.36 -0.14 -0.55 8.37 8.13 3jweA1 LEU 259 HA 0.07 0.08 0.45 -0.75 4.35 4.19 3jweA1 LEU 259 HB2 0.03 0.01 0.09 -0.04 1.64 1.74 3jweA1 LEU 259 HB3 0.02 0.03 -0.06 -0.04 1.64 1.60 3jweA1 LEU 259 HG 0.02 0.00 -0.04 -0.04 1.64 1.59 3jweA1 LEU 259 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 3jweA1 LEU 259 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 3jweA1 LEU 260 H 0.02 0.48 -0.15 -0.55 8.37 8.17 3jweA1 LEU 260 HA 0.00 0.02 0.32 -0.75 4.35 3.95 3jweA1 LEU 260 HB2 -0.05 0.03 0.07 -0.04 1.64 1.65 3jweA1 LEU 260 HB3 -0.00 0.10 0.10 -0.04 1.64 1.79 3jweA1 LEU 260 HG -0.17 0.06 -0.21 -0.04 1.64 1.29 3jweA1 LEU 260 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 3jweA1 LEU 260 HD23 -0.20 -0.03 -0.11 -0.04 0.89 0.51 3jweA1 MET 261 H 0.10 0.35 -0.31 -0.55 8.47 8.06 3jweA1 MET 261 HA 0.25 0.06 0.32 -0.75 4.52 4.39 3jweA1 MET 261 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 3jweA1 MET 261 HB3 0.10 0.01 -0.06 -0.04 2.03 2.03 3jweA1 MET 261 HG2 0.12 0.04 -0.04 -0.04 2.63 2.72 3jweA1 MET 261 HG3 0.07 -0.11 -0.08 -0.04 2.56 2.40 3jweA1 MET 261 HE3 -0.01 0.03 -0.22 -0.04 2.10 1.86 3jweA1 GLU 262 H 0.09 0.17 -0.40 -0.55 8.60 7.93 3jweA1 GLU 262 HA 0.06 0.08 0.53 -0.75 4.29 4.20 3jweA1 GLU 262 HB2 0.07 0.05 0.12 -0.04 2.09 2.29 3jweA1 GLU 262 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 3jweA1 GLU 262 HG2 0.04 0.06 -0.04 -0.04 2.34 2.35 3jweA1 GLU 262 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 3jweA1 LEU 263 H 0.06 0.61 0.06 -0.55 8.37 8.55 3jweA1 LEU 263 HA 0.04 0.12 0.57 -0.75 4.35 4.32 3jweA1 LEU 263 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 3jweA1 LEU 263 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 3jweA1 LEU 263 HG 0.03 0.02 0.02 -0.04 1.64 1.67 3jweA1 LEU 263 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3jweA1 LEU 263 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3jweA1 ALA 264 H 0.11 0.30 -0.18 -0.55 8.40 8.08 3jweA1 ALA 264 HA 0.08 0.10 0.55 -0.75 4.34 4.32 3jweA1 ALA 264 HB3 0.24 -0.03 0.06 -0.04 1.41 1.64 3jweA1 LYS 265 H 0.09 0.29 0.24 -0.55 8.42 8.49 3jweA1 LYS 265 HA 0.06 0.17 0.67 -0.75 4.32 4.47 3jweA1 LYS 265 HB2 0.06 0.01 -0.14 -0.04 1.87 1.76 3jweA1 LYS 265 HB3 0.05 -0.11 0.05 -0.04 1.79 1.73 3jweA1 LYS 265 HG2 0.05 0.05 -0.04 -0.04 1.46 1.47 3jweA1 LYS 265 HG3 0.04 0.23 0.04 -0.04 1.46 1.72 3jweA1 LYS 265 HD2 0.03 -0.10 0.01 -0.04 1.69 1.59 3jweA1 LYS 265 HD3 0.04 0.09 -0.11 -0.04 1.68 1.67 3jweA1 LYS 265 HE2 0.03 -0.00 0.05 -0.04 2.99 3.02 3jweA1 LYS 265 HE3 0.03 -0.11 -0.01 -0.04 2.99 2.86 3jweA1 SER 266 H 0.18 0.05 -0.19 -0.55 8.46 7.95 3jweA1 SER 266 HA 0.09 0.02 0.25 -0.75 4.49 4.10 3jweA1 SER 266 HB2 0.07 -0.04 -0.18 -0.04 3.95 3.76 3jweA1 SER 266 HB3 0.07 -0.06 -0.28 -0.04 3.93 3.62 3jweA1 GLN 267 H 0.04 0.16 0.15 -0.55 8.47 8.28 3jweA1 GLN 267 HA 0.01 0.18 0.65 -0.75 4.36 4.44 3jweA1 GLN 267 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 3jweA1 GLN 267 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3jweA1 GLN 267 HG2 0.03 0.09 0.05 -0.04 2.40 2.53 3jweA1 GLN 267 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 3jweA1 GLN 267 HE21 0.01 -0.06 0.02 -0.04 6.97 6.91 3jweA1 GLN 267 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3jweA1 ASP 268 H 0.01 0.10 -0.21 -0.55 8.40 7.75 3jweA1 ASP 268 HA -0.01 0.13 0.73 -0.75 4.63 4.73 3jweA1 ASP 268 HB2 0.01 0.02 -0.02 -0.04 2.71 2.67 3jweA1 ASP 268 HB3 0.06 -0.03 0.22 -0.04 2.70 2.91 3jweA1 LYS 269 H -0.09 0.29 -0.04 -0.55 8.42 8.02 3jweA1 LYS 269 HA -0.52 0.31 1.01 -0.75 4.32 4.37 3jweA1 LYS 269 HB2 -0.79 -0.05 -0.06 -0.04 1.87 0.92 3jweA1 LYS 269 HB3 -1.06 0.01 -0.13 -0.04 1.79 0.57 3jweA1 LYS 269 HG2 -0.14 0.01 -0.18 -0.04 1.46 1.11 3jweA1 LYS 269 HG3 -0.13 -0.08 -0.02 -0.04 1.46 1.20 3jweA1 LYS 269 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3jweA1 LYS 269 HD3 -0.02 -0.08 -0.17 -0.04 1.68 1.37 3jweA1 LYS 269 HE2 0.01 0.23 -0.07 -0.04 2.99 3.12 3jweA1 LYS 269 HE3 0.00 -0.19 -0.01 -0.04 2.99 2.76 3jweA1 THR 270 H -0.20 0.59 0.33 -0.55 8.28 8.45 3jweA1 THR 270 HA -0.02 0.13 0.90 -0.75 4.39 4.65 3jweA1 THR 270 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 3jweA1 THR 270 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3jweA1 LEU 271 H -0.00 0.24 0.19 -0.55 8.37 8.24 3jweA1 LEU 271 HA -0.01 0.25 1.01 -0.75 4.35 4.85 3jweA1 LEU 271 HB2 0.02 0.07 -0.07 -0.04 1.64 1.62 3jweA1 LEU 271 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 3jweA1 LEU 271 HG -0.02 -0.08 -0.35 -0.04 1.64 1.15 3jweA1 LEU 271 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 3jweA1 LEU 271 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 3jweA1 LYS 272 H -0.04 0.68 0.34 -0.55 8.42 8.84 3jweA1 LYS 272 HA -0.10 0.14 0.89 -0.75 4.32 4.50 3jweA1 LYS 272 HB2 -0.06 0.05 -0.10 -0.04 1.87 1.72 3jweA1 LYS 272 HB3 -0.08 -0.08 0.11 -0.04 1.79 1.70 3jweA1 LYS 272 HG2 -0.62 -0.04 -0.14 -0.04 1.46 0.62 3jweA1 LYS 272 HG3 -0.19 0.05 0.09 -0.04 1.46 1.37 3jweA1 LYS 272 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 3jweA1 LYS 272 HD3 -0.03 -0.06 -0.09 -0.04 1.68 1.46 3jweA1 LYS 272 HE2 -0.05 0.04 0.00 -0.04 2.99 2.94 3jweA1 LYS 272 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 3jweA1 ILE 273 H -0.14 0.22 0.14 -0.55 8.25 7.92 3jweA1 ILE 273 HA -0.05 0.35 0.98 -0.75 4.18 4.70 3jweA1 ILE 273 HB -0.01 0.01 0.10 -0.04 1.89 1.95 3jweA1 ILE 273 HG12 -0.03 -0.02 -0.23 -0.04 1.49 1.17 3jweA1 ILE 273 HG13 0.12 0.03 -0.08 -0.04 1.21 1.24 3jweA1 ILE 273 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.73 3jweA1 ILE 273 HD13 -0.22 0.01 -0.13 -0.04 0.88 0.50 3jweA1 TYR 274 H 0.12 0.62 0.34 -0.55 8.29 8.82 3jweA1 TYR 274 HA 0.02 0.17 0.84 -0.75 4.56 4.83 3jweA1 TYR 274 HB2 0.02 -0.02 0.15 -0.04 3.06 3.16 3jweA1 TYR 274 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 3jweA1 TYR 274 HD2 0.01 0.00 -0.06 -0.04 7.15 7.06 3jweA1 TYR 274 HE2 0.01 0.01 -0.05 -0.04 6.85 6.79 3jweA1 GLU 275 H 0.05 0.28 0.10 -0.55 8.60 8.49 3jweA1 GLU 275 HA 0.07 -0.04 0.55 -0.75 4.29 4.12 3jweA1 GLU 275 HB2 0.03 0.07 0.11 -0.04 2.09 2.27 3jweA1 GLU 275 HB3 0.04 0.03 0.15 -0.04 1.99 2.16 3jweA1 GLU 275 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 3jweA1 GLU 275 HG3 0.04 0.01 -0.12 -0.04 2.34 2.23 3jweA1 GLY 276 H 0.08 0.11 0.23 -0.55 8.43 8.31 3jweA1 GLY 276 HA2 0.09 0.06 0.35 -0.51 4.01 4.00 3jweA1 GLY 276 HA3 0.05 0.15 0.53 -0.51 4.01 4.23 3jweA1 ALA 277 H 0.10 0.23 -0.52 -0.55 8.40 7.67 3jweA1 ALA 277 HA -0.04 -0.00 0.43 -0.75 4.34 3.97 3jweA1 ALA 277 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 3jweA1 TYR 278 H 0.05 -0.05 0.03 -0.55 8.29 7.77 3jweA1 TYR 278 HA 0.04 0.23 0.26 -0.75 4.56 4.33 3jweA1 TYR 278 HB2 -0.01 -0.15 -0.14 -0.04 3.06 2.71 3jweA1 TYR 278 HB3 0.02 0.11 -0.01 -0.04 2.98 3.07 3jweA1 TYR 278 HD2 -0.00 -0.06 -0.56 -0.04 7.15 6.49 3jweA1 TYR 278 HE2 -0.00 0.11 -0.05 -0.04 6.85 6.87 3jweA1 HIS 279 H 0.25 0.34 0.19 -0.55 8.41 8.64 3jweA1 HIS 279 HA 0.08 0.07 0.63 -0.75 4.63 4.65 3jweA1 HIS 279 HB2 0.02 -0.09 0.19 -0.04 3.26 3.34 3jweA1 HIS 279 HB3 0.04 0.05 0.25 -0.04 3.20 3.50 3jweA1 HIS 279 HD2 0.11 0.02 -0.04 -0.04 6.97 7.02 3jweA1 HIS 279 HE1 -0.09 0.12 0.05 -0.04 7.75 7.78 3jweA1 VAL 280 H 0.04 0.61 0.13 -0.55 8.24 8.47 3jweA1 VAL 280 HA -0.36 0.10 0.55 -0.75 4.13 3.67 3jweA1 VAL 280 HB -0.25 0.00 0.06 -0.04 2.12 1.90 3jweA1 VAL 280 HG13 -0.67 -0.01 -0.06 -0.04 0.97 0.19 3jweA1 VAL 280 HG23 0.00 0.06 -0.00 -0.04 0.95 0.97 3jweA1 LEU 281 H -0.14 0.47 0.11 -0.55 8.37 8.27 3jweA1 LEU 281 HA -0.15 -0.02 0.21 -0.75 4.35 3.64 3jweA1 LEU 281 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.58 3jweA1 LEU 281 HB3 -0.21 0.01 -0.06 -0.04 1.64 1.34 3jweA1 LEU 281 HG -0.01 0.22 -0.02 -0.04 1.64 1.79 3jweA1 LEU 281 HD13 0.08 -0.04 -0.21 -0.04 0.93 0.72 3jweA1 LEU 281 HD23 -0.04 -0.04 -0.14 -0.04 0.89 0.63 3jweA1 HIS 282 H -0.32 0.11 -0.30 -0.55 8.41 7.35 3jweA1 HIS 282 HA 0.02 0.17 0.59 -0.75 4.63 4.65 3jweA1 HIS 282 HB2 -0.02 0.04 0.06 -0.04 3.26 3.30 3jweA1 HIS 282 HB3 -0.10 0.04 -0.03 -0.04 3.20 3.06 3jweA1 HIS 282 HD2 -0.35 0.09 -0.14 -0.04 6.97 6.51 3jweA1 HIS 282 HE1 -1.17 0.00 -0.06 -0.04 7.75 6.48 3jweA1 LYS 283 H -0.36 0.33 -0.49 -0.55 8.42 7.35 3jweA1 LYS 283 HA -0.14 0.17 0.64 -0.75 4.32 4.24 3jweA1 LYS 283 HB2 -0.47 -0.10 -0.08 -0.04 1.87 1.18 3jweA1 LYS 283 HB3 -0.19 -0.03 0.13 -0.04 1.79 1.66 3jweA1 LYS 283 HG2 -0.11 -0.01 0.04 -0.04 1.46 1.34 3jweA1 LYS 283 HG3 -0.12 0.09 0.07 -0.04 1.46 1.47 3jweA1 LYS 283 HD2 -0.45 -0.12 -0.18 -0.04 1.69 0.90 3jweA1 LYS 283 HD3 -0.16 -0.02 -0.03 -0.04 1.68 1.43 3jweA1 LYS 283 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 3jweA1 LYS 283 HE3 -0.11 0.20 0.03 -0.04 2.99 3.08 3jweA1 GLU 284 H -0.15 0.14 -0.28 -0.55 8.60 7.77 3jweA1 GLU 284 HA -0.13 -0.01 0.63 -0.75 4.29 4.02 3jweA1 GLU 284 HB2 -0.16 0.19 0.06 -0.04 2.09 2.15 3jweA1 GLU 284 HB3 -0.14 -0.08 0.17 -0.04 1.99 1.90 3jweA1 GLU 284 HG2 -0.10 0.14 -0.15 -0.04 2.34 2.19 3jweA1 GLU 284 HG3 -0.10 0.07 -0.10 -0.04 2.34 2.17 3jweA1 LEU 285 H -0.12 0.06 0.14 -0.55 8.37 7.89 3jweA1 LEU 285 HA -0.09 0.17 0.48 -0.75 4.35 4.15 3jweA1 LEU 285 HB2 -0.08 -0.07 0.13 -0.04 1.64 1.58 3jweA1 LEU 285 HB3 -0.07 0.07 0.08 -0.04 1.64 1.68 3jweA1 LEU 285 HG -0.13 -0.15 0.03 -0.04 1.64 1.34 3jweA1 LEU 285 HD13 -0.09 0.04 0.01 -0.04 0.93 0.85 3jweA1 LEU 285 HD23 -0.09 0.05 -0.08 -0.04 0.89 0.73 3jweA1 PRO 286 HA -0.11 0.08 0.33 -0.51 4.44 4.23 3jweA1 PRO 286 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 3jweA1 PRO 286 HB3 -0.08 0.10 0.07 -0.04 2.02 2.07 3jweA1 PRO 286 HG2 -0.06 0.08 0.09 -0.04 2.03 2.10 3jweA1 PRO 286 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 3jweA1 PRO 286 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 3jweA1 PRO 286 HD3 -0.07 0.14 0.23 -0.04 3.65 3.90 3jweA1 GLU 287 H -0.05 0.06 -0.34 -0.55 8.60 7.72 3jweA1 GLU 287 HA -0.03 0.12 0.36 -0.75 4.29 3.99 3jweA1 GLU 287 HB2 -0.02 -0.09 0.06 -0.04 2.09 1.99 3jweA1 GLU 287 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 3jweA1 GLU 287 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 3jweA1 GLU 287 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 3jweA1 VAL 288 H -0.07 0.12 -0.11 -0.55 8.24 7.64 3jweA1 VAL 288 HA -0.09 0.08 0.41 -0.75 4.13 3.77 3jweA1 VAL 288 HB -0.15 -0.02 0.13 -0.04 2.12 2.04 3jweA1 VAL 288 HG13 -0.52 0.04 -0.05 -0.04 0.97 0.40 3jweA1 VAL 288 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 3jweA1 THR 289 H -0.12 0.44 -0.19 -0.55 8.28 7.86 3jweA1 THR 289 HA -0.04 0.08 0.40 -0.75 4.39 4.08 3jweA1 THR 289 HB -0.15 0.02 -0.10 -0.04 4.32 4.04 3jweA1 THR 289 HG23 -0.19 0.01 -0.14 -0.04 1.22 0.86 3jweA1 ASN 290 H -0.10 0.63 -0.11 -0.55 8.53 8.40 3jweA1 ASN 290 HA -0.13 0.03 0.39 -0.75 4.76 4.30 3jweA1 ASN 290 HB2 -0.04 0.08 0.10 -0.04 2.88 2.97 3jweA1 ASN 290 HB3 -0.05 -0.01 0.03 -0.04 2.79 2.72 3jweA1 ASN 290 HD21 -0.09 -0.10 -0.04 -0.04 7.03 6.77 3jweA1 ASN 290 HD22 -0.06 -0.02 -0.08 -0.04 7.74 7.53 3jweA1 SER 291 H 0.03 0.33 -0.26 -0.55 8.46 8.01 3jweA1 SER 291 HA 0.15 0.04 0.41 -0.75 4.49 4.34 3jweA1 SER 291 HB2 0.14 0.03 0.12 -0.04 3.95 4.20 3jweA1 SER 291 HB3 0.17 0.12 0.21 -0.04 3.93 4.39 3jweA1 VAL 292 H 0.01 0.61 -0.04 -0.55 8.24 8.27 3jweA1 VAL 292 HA 0.11 -0.02 0.30 -0.75 4.13 3.77 3jweA1 VAL 292 HB 0.05 0.14 0.14 -0.04 2.12 2.42 3jweA1 VAL 292 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 3jweA1 VAL 292 HG23 -0.37 0.03 -0.08 -0.04 0.95 0.49 3jweA1 PHE 293 H 0.38 0.56 -0.18 -0.55 8.34 8.54 3jweA1 PHE 293 HA -0.03 -0.02 0.34 -0.75 4.62 4.16 3jweA1 PHE 293 HB2 0.00 0.12 0.15 -0.04 3.15 3.38 3jweA1 PHE 293 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 3jweA1 PHE 293 HD2 -0.04 0.08 0.00 -0.04 7.28 7.28 3jweA1 PHE 293 HE2 -0.05 0.06 -0.18 -0.04 7.38 7.17 3jweA1 PHE 293 HZ -0.06 -0.11 -0.13 -0.04 7.32 6.98 3jweA1 HIS 294 H 0.26 0.49 -0.13 -0.55 8.41 8.49 3jweA1 HIS 294 HA 0.07 0.03 0.42 -0.75 4.63 4.40 3jweA1 HIS 294 HB2 0.06 0.02 0.12 -0.04 3.26 3.42 3jweA1 HIS 294 HB3 0.07 0.08 0.17 -0.04 3.20 3.48 3jweA1 HIS 294 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 3jweA1 HIS 294 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 3jweA1 GLU 295 H 0.13 0.69 -0.09 -0.55 8.60 8.78 3jweA1 GLU 295 HA -0.03 0.02 0.40 -0.75 4.29 3.92 3jweA1 GLU 295 HB2 0.10 0.06 0.09 -0.04 2.09 2.30 3jweA1 GLU 295 HB3 0.06 -0.04 -0.03 -0.04 1.99 1.94 3jweA1 GLU 295 HG2 0.20 0.22 -0.04 -0.04 2.34 2.68 3jweA1 GLU 295 HG3 0.15 -0.08 -0.08 -0.04 2.34 2.29 3jweA1 ILE 296 H -0.01 0.57 -0.11 -0.55 8.25 8.15 3jweA1 ILE 296 HA -0.02 -0.00 0.35 -0.75 4.18 3.76 3jweA1 ILE 296 HB -0.14 0.10 0.08 -0.04 1.89 1.88 3jweA1 ILE 296 HG12 -0.14 -0.05 -0.06 -0.04 1.49 1.20 3jweA1 ILE 296 HG13 -0.07 0.05 -0.00 -0.04 1.21 1.15 3jweA1 ILE 296 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 3jweA1 ILE 296 HD13 -0.18 -0.03 -0.14 -0.04 0.88 0.48 3jweA1 ASN 297 H -0.05 0.48 -0.23 -0.55 8.53 8.20 3jweA1 ASN 297 HA -0.06 0.01 0.33 -0.75 4.76 4.29 3jweA1 ASN 297 HB2 -0.00 0.07 0.10 -0.04 2.88 3.01 3jweA1 ASN 297 HB3 -0.09 0.13 0.21 -0.04 2.79 3.00 3jweA1 ASN 297 HD21 0.04 0.00 -0.06 -0.04 7.03 6.96 3jweA1 ASN 297 HD22 0.06 -0.04 -0.07 -0.04 7.74 7.65 3jweA1 MET 298 H -0.18 0.66 -0.04 -0.55 8.47 8.36 3jweA1 MET 298 HA -0.08 0.02 0.32 -0.75 4.52 4.03 3jweA1 MET 298 HB2 -0.11 0.05 0.12 -0.04 2.15 2.16 3jweA1 MET 298 HB3 -0.06 -0.03 -0.01 -0.04 2.03 1.89 3jweA1 MET 298 HG2 -0.75 0.17 0.06 -0.04 2.63 2.07 3jweA1 MET 298 HG3 -0.29 -0.07 -0.02 -0.04 2.56 2.14 3jweA1 MET 298 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.96 3jweA1 TRP 299 H 0.17 0.52 -0.12 -0.55 7.97 7.99 3jweA1 TRP 299 HA -0.04 0.03 0.35 -0.75 4.62 4.20 3jweA1 TRP 299 HB2 -0.04 0.04 0.07 -0.04 3.23 3.25 3jweA1 TRP 299 HB3 -0.06 -0.00 0.04 -0.04 3.23 3.16 3jweA1 TRP 299 HD1 -0.02 -0.04 -0.06 -0.04 7.22 7.07 3jweA1 TRP 299 HE1 -0.02 0.03 -0.19 -0.04 10.20 9.98 3jweA1 TRP 299 HE3 -0.06 0.03 -0.40 -0.04 7.59 7.12 3jweA1 TRP 299 HZ2 0.05 0.03 -0.42 -0.04 7.44 7.06 3jweA1 TRP 299 HZ3 0.34 -0.03 -0.25 -0.04 7.13 7.14 3jweA1 TRP 299 HH2 0.20 0.08 -0.07 -0.04 7.19 7.36 3jweA1 VAL 300 H 0.13 0.52 -0.13 -0.55 8.24 8.21 3jweA1 VAL 300 HA -0.24 0.05 0.38 -0.75 4.13 3.57 3jweA1 VAL 300 HB -0.12 0.12 0.06 -0.04 2.12 2.14 3jweA1 VAL 300 HG13 -0.50 -0.00 -0.21 -0.04 0.97 0.22 3jweA1 VAL 300 HG23 -0.06 -0.03 -0.07 -0.04 0.95 0.74 3jweA1 SER 301 H -0.07 0.51 -0.11 -0.55 8.46 8.24 3jweA1 SER 301 HA -0.07 0.02 0.30 -0.75 4.49 3.99 3jweA1 SER 301 HB2 -0.05 0.04 0.10 -0.04 3.95 4.00 3jweA1 SER 301 HB3 -0.04 -0.07 -0.02 -0.04 3.93 3.76 3jweA1 GLN 302 H -0.12 0.44 -0.24 -0.55 8.47 8.00 3jweA1 GLN 302 HA -0.08 0.01 0.48 -0.75 4.36 4.02 3jweA1 GLN 302 HB2 -0.21 0.11 0.12 -0.04 2.15 2.13 3jweA1 GLN 302 HB3 -0.17 -0.05 -0.03 -0.04 2.02 1.73 3jweA1 GLN 302 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.28 3jweA1 GLN 302 HG3 -0.07 0.05 0.04 -0.04 2.39 2.37 3jweA1 GLN 302 HE21 -0.01 -0.08 -0.06 -0.04 6.97 6.78 3jweA1 GLN 302 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 3jweA1 ARG 303 H -0.21 0.27 -0.34 -0.55 8.46 7.63 3jweA1 ARG 303 HA -0.11 0.09 0.67 -0.75 4.34 4.23 3jweA1 ARG 303 HB2 -0.23 0.06 0.10 -0.04 1.90 1.79 3jweA1 ARG 303 HB3 0.05 -0.03 0.14 -0.04 1.80 1.93 3jweA1 ARG 303 HG2 -0.30 -0.02 0.03 -0.04 1.67 1.35 3jweA1 ARG 303 HG3 -0.41 -0.07 -0.16 -0.04 1.67 0.99 3jweA1 ARG 303 HD2 -1.83 0.20 -0.02 -0.04 3.22 1.54 3jweA1 ARG 303 HD3 -1.18 -0.00 -0.03 -0.04 3.22 1.97 3jweA1 THR 304 H -0.04 0.25 -0.49 -0.55 8.28 7.45 3jweA1 THR 304 HA 0.07 0.12 0.71 -0.75 4.39 4.54 3jweA1 THR 304 HB 0.04 -0.05 0.06 -0.04 4.32 4.32 3jweA1 THR 304 HG23 0.08 0.01 -0.21 -0.04 1.22 1.06 3jweA1 ALA 305 H 0.02 0.29 0.05 -0.55 8.40 8.21 3jweA1 ALA 305 HA -0.00 0.21 0.54 -0.75 4.34 4.33 3jweA1 ALA 305 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37