============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 8 1.040 7.970 -8.549 8.880 -99.200 -91.000 TRP6 8 1.020 8.871 -6.363 8.930 -99.200 -91.000 HIS 23 0.900 -0.212 1.463 6.538 -99.200 -91.000 HIS 26 0.900 11.516 6.571 1.320 -99.200 -91.000 TYR 29 0.840 19.610 5.907 6.886 -99.200 -91.000 TRP 55 1.040 3.498 5.527 9.220 -99.200 -91.000 TRP6 55 1.020 4.922 6.836 10.568 -99.200 -91.000 TYR 64 0.840 2.411 7.417 14.843 -99.200 -91.000 TYR 81 0.840 26.900 -11.120 23.006 -99.200 -91.000 TRP 84 1.040 24.646 -4.230 20.640 -99.200 -91.000 TRP6 84 1.020 24.814 -1.935 20.112 -99.200 -91.000 HIS 85 0.900 18.361 -0.996 22.853 -99.200 -91.000 HIS 86 0.900 22.602 -0.725 15.882 -99.200 -91.000 PHE 87 1.000 17.002 7.080 17.042 -99.200 -91.000 TYR 106 0.840 21.351 6.283 14.015 -99.200 -91.000 HIS 118 0.900 25.699 -7.906 12.038 -99.200 -91.000 TYR 120 0.840 22.318 -3.279 11.032 -99.200 -91.000 TRP 122 1.040 15.346 2.123 10.219 -99.200 -91.000 TRP6 122 1.020 15.580 3.739 11.913 -99.200 -91.000 TYR 125 0.840 6.364 -1.422 17.669 -99.200 -91.000 HIS 145 0.900 23.088 -1.143 31.282 -99.200 -91.000 PHE 149 1.000 14.969 -3.102 23.095 -99.200 -91.000 PHE 154 1.000 10.119 -0.065 24.564 -99.200 -91.000 TYR 158 0.840 6.837 0.786 28.345 -99.200 -91.000 TYR 169 0.840 19.958 -0.191 7.835 -99.200 -91.000 TRP 173 1.040 34.463 -3.845 9.266 -99.200 -91.000 TRP6 173 1.020 36.084 -3.084 7.717 -99.200 -91.000 TYR 176 0.840 30.804 5.297 11.147 -99.200 -91.000 TYR 181 0.840 32.373 -2.504 16.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qyqA1 MET 1 HA 0.03 -0.05 0.22 -0.75 4.52 3.96 2qyqA1 MET 1 HB2 0.07 -0.04 0.06 -0.04 2.15 2.19 2qyqA1 MET 1 HB3 0.06 0.10 -0.03 -0.04 2.03 2.12 2qyqA1 MET 1 HG2 0.03 -0.03 0.05 -0.04 2.63 2.64 2qyqA1 MET 1 HG3 0.04 -0.04 0.02 -0.04 2.56 2.54 2qyqA1 MET 1 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 2qyqA1 PRO 2 HA 0.05 0.07 0.58 -0.51 4.44 4.63 2qyqA1 PRO 2 HB2 0.04 -0.04 -0.05 -0.04 2.28 2.19 2qyqA1 PRO 2 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2qyqA1 PRO 2 HG2 0.04 -0.00 0.13 -0.04 2.03 2.15 2qyqA1 PRO 2 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2qyqA1 PRO 2 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 2qyqA1 PRO 2 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2qyqA1 VAL 3 H 0.07 0.19 0.17 -0.55 8.24 8.12 2qyqA1 VAL 3 HA 0.08 0.15 0.99 -0.75 4.13 4.60 2qyqA1 VAL 3 HB 0.10 0.01 0.15 -0.04 2.12 2.35 2qyqA1 VAL 3 HG13 0.13 -0.05 -0.18 -0.04 0.97 0.83 2qyqA1 VAL 3 HG23 0.11 0.07 -0.25 -0.04 0.95 0.84 2qyqA1 ASP 4 H 0.07 0.23 0.08 -0.55 8.40 8.24 2qyqA1 ASP 4 HA 0.07 0.11 0.65 -0.75 4.63 4.71 2qyqA1 ASP 4 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 2qyqA1 ASP 4 HB3 0.07 0.01 0.23 -0.04 2.70 2.97 2qyqA1 LEU 5 H 0.08 0.40 0.23 -0.55 8.37 8.54 2qyqA1 LEU 5 HA 0.20 0.06 0.40 -0.75 4.35 4.26 2qyqA1 LEU 5 HB2 0.03 0.06 0.08 -0.04 1.64 1.77 2qyqA1 LEU 5 HB3 0.02 0.03 0.04 -0.04 1.64 1.69 2qyqA1 LEU 5 HG 0.09 0.01 -0.02 -0.04 1.64 1.69 2qyqA1 LEU 5 HD13 -0.07 0.05 -0.42 -0.04 0.93 0.44 2qyqA1 LEU 5 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 2qyqA1 SER 6 H 0.08 0.02 -0.48 -0.55 8.46 7.54 2qyqA1 SER 6 HA 0.08 0.14 0.44 -0.75 4.49 4.39 2qyqA1 SER 6 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 2qyqA1 SER 6 HB3 0.05 0.03 0.07 -0.04 3.93 4.03 2qyqA1 LYS 7 H 0.12 0.38 -0.38 -0.55 8.42 7.98 2qyqA1 LYS 7 HA 0.08 0.14 0.73 -0.75 4.32 4.52 2qyqA1 LYS 7 HB2 0.09 0.13 0.07 -0.04 1.87 2.11 2qyqA1 LYS 7 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 2qyqA1 LYS 7 HG2 0.07 -0.03 -0.00 -0.04 1.46 1.45 2qyqA1 LYS 7 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 2qyqA1 LYS 7 HD2 0.04 -0.02 0.02 -0.04 1.69 1.70 2qyqA1 LYS 7 HD3 0.06 0.03 -0.28 -0.04 1.68 1.44 2qyqA1 LYS 7 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2qyqA1 LYS 7 HE3 0.04 0.02 0.00 -0.04 2.99 3.00 2qyqA1 TRP 8 H 0.32 0.52 -0.37 -0.55 7.97 7.88 2qyqA1 TRP 8 HA 0.03 0.03 0.32 -0.75 4.62 4.24 2qyqA1 TRP 8 HB2 0.02 0.21 0.14 -0.04 3.23 3.56 2qyqA1 TRP 8 HB3 0.02 -0.03 0.06 -0.04 3.23 3.23 2qyqA1 TRP 8 HD1 0.02 -0.07 -0.23 -0.04 7.22 6.89 2qyqA1 TRP 8 HE1 0.02 0.64 -0.35 -0.04 10.20 10.48 2qyqA1 TRP 8 HE3 0.03 -0.04 -0.05 -0.04 7.59 7.50 2qyqA1 TRP 8 HZ2 0.03 0.03 -0.16 -0.04 7.44 7.30 2qyqA1 TRP 8 HZ3 0.05 -0.05 -0.32 -0.04 7.13 6.77 2qyqA1 TRP 8 HH2 0.04 0.07 -0.06 -0.04 7.19 7.20 2qyqA1 SER 9 H 0.22 0.22 -0.26 -0.55 8.46 8.10 2qyqA1 SER 9 HA 0.05 -0.00 0.64 -0.75 4.49 4.42 2qyqA1 SER 9 HB2 0.13 0.05 0.05 -0.04 3.95 4.14 2qyqA1 SER 9 HB3 0.08 0.05 0.13 -0.04 3.93 4.16 2qyqA1 GLY 10 H 0.05 0.26 -0.57 -0.55 8.43 7.62 2qyqA1 GLY 10 HA2 0.02 0.12 0.52 -0.51 4.01 4.17 2qyqA1 GLY 10 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 2qyqA1 PRO 11 HA -0.02 0.12 0.38 -0.51 4.44 4.41 2qyqA1 PRO 11 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 2qyqA1 PRO 11 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 2qyqA1 PRO 11 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2qyqA1 PRO 11 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2qyqA1 PRO 11 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2qyqA1 PRO 11 HD3 0.01 0.12 0.18 -0.04 3.65 3.93 2qyqA1 LEU 12 H -0.05 0.09 -0.35 -0.55 8.37 7.52 2qyqA1 LEU 12 HA -0.09 0.10 0.53 -0.75 4.35 4.14 2qyqA1 LEU 12 HB2 -0.15 0.07 -0.05 -0.04 1.64 1.46 2qyqA1 LEU 12 HB3 -0.21 -0.02 -0.05 -0.04 1.64 1.32 2qyqA1 LEU 12 HG -0.04 -0.04 -0.07 -0.04 1.64 1.45 2qyqA1 LEU 12 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 2qyqA1 LEU 12 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 2qyqA1 SER 13 H -0.08 0.31 -0.41 -0.55 8.46 7.74 2qyqA1 SER 13 HA -0.06 0.04 0.26 -0.75 4.49 3.98 2qyqA1 SER 13 HB2 -0.07 0.10 -0.26 -0.04 3.95 3.67 2qyqA1 SER 13 HB3 -0.05 -0.08 0.09 -0.04 3.93 3.85 2qyqA1 LEU 14 H -0.36 0.62 0.00 -0.55 8.37 8.08 2qyqA1 LEU 14 HA -0.36 0.10 0.24 -0.75 4.35 3.57 2qyqA1 LEU 14 HB2 -2.16 0.02 0.05 -0.04 1.64 -0.49 2qyqA1 LEU 14 HB3 -1.66 -0.03 0.04 -0.04 1.64 -0.05 2qyqA1 LEU 14 HG -0.56 0.01 -0.17 -0.04 1.64 0.88 2qyqA1 LEU 14 HD13 -0.93 -0.03 -0.08 -0.04 0.93 -0.16 2qyqA1 LEU 14 HD23 -0.39 0.02 -0.10 -0.04 0.89 0.38 2qyqA1 GLN 15 H -0.03 0.08 -0.34 -0.55 8.47 7.63 2qyqA1 GLN 15 HA 0.30 0.29 0.38 -0.75 4.36 4.57 2qyqA1 GLN 15 HB2 0.15 -0.02 -0.03 -0.04 2.15 2.22 2qyqA1 GLN 15 HB3 0.22 -0.07 -0.01 -0.04 2.02 2.11 2qyqA1 GLN 15 HG2 0.05 0.08 -0.38 -0.04 2.40 2.11 2qyqA1 GLN 15 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 2qyqA1 GLN 15 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 2qyqA1 GLN 15 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 2qyqA1 GLU 16 H -0.02 0.50 -0.29 -0.55 8.60 8.25 2qyqA1 GLU 16 HA 0.02 0.03 0.49 -0.75 4.29 4.08 2qyqA1 GLU 16 HB2 -0.05 0.08 0.04 -0.04 2.09 2.13 2qyqA1 GLU 16 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2qyqA1 GLU 16 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2qyqA1 GLU 16 HG3 -0.03 0.04 0.09 -0.04 2.34 2.41 2qyqA1 VAL 17 H 0.04 0.49 -0.37 -0.55 8.24 7.86 2qyqA1 VAL 17 HA 0.07 0.07 0.80 -0.75 4.13 4.32 2qyqA1 VAL 17 HB 0.09 0.11 0.15 -0.04 2.12 2.43 2qyqA1 VAL 17 HG13 0.14 -0.04 -0.14 -0.04 0.97 0.90 2qyqA1 VAL 17 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2qyqA1 ASP 18 H 0.30 0.47 0.17 -0.55 8.40 8.79 2qyqA1 ASP 18 HA 0.18 0.10 0.23 -0.75 4.63 4.38 2qyqA1 ASP 18 HB2 0.27 -0.03 -0.30 -0.04 2.71 2.61 2qyqA1 ASP 18 HB3 0.28 0.08 -0.10 -0.04 2.70 2.92 2qyqA1 GLU 19 H 0.13 0.09 0.08 -0.55 8.60 8.35 2qyqA1 GLU 19 HA 0.13 -0.00 0.38 -0.75 4.29 4.05 2qyqA1 GLU 19 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2qyqA1 GLU 19 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 2qyqA1 GLU 19 HG2 0.05 0.01 0.03 -0.04 2.34 2.38 2qyqA1 GLU 19 HG3 0.07 -0.02 0.06 -0.04 2.34 2.40 2qyqA1 GLN 20 H -0.16 0.02 0.10 -0.55 8.47 7.88 2qyqA1 GLN 20 HA -2.22 0.05 0.32 -0.75 4.36 1.76 2qyqA1 GLN 20 HB2 -0.24 -0.11 0.09 -0.04 2.15 1.85 2qyqA1 GLN 20 HB3 -0.23 -0.04 0.09 -0.04 2.02 1.79 2qyqA1 GLN 20 HG2 -0.31 0.25 -0.26 -0.04 2.40 2.03 2qyqA1 GLN 20 HG3 -0.42 -0.02 -0.00 -0.04 2.39 1.91 2qyqA1 GLN 20 HE21 -0.00 -0.12 -0.17 -0.04 6.97 6.64 2qyqA1 GLN 20 HE22 -0.08 0.12 -0.15 -0.04 7.69 7.54 2qyqA1 PRO 21 HA -0.36 0.32 0.36 -0.51 4.44 4.24 2qyqA1 PRO 21 HB2 -0.32 0.07 -0.33 -0.04 2.28 1.66 2qyqA1 PRO 21 HB3 -0.35 -0.06 -0.46 -0.04 2.02 1.11 2qyqA1 PRO 21 HG2 -0.58 -0.03 -0.15 -0.04 2.03 1.24 2qyqA1 PRO 21 HG3 -0.64 0.09 -0.14 -0.04 2.03 1.29 2qyqA1 PRO 21 HD2 -1.49 0.01 0.05 -0.04 3.68 2.21 2qyqA1 PRO 21 HD3 -3.01 0.13 0.07 -0.04 3.65 0.80 2qyqA1 GLN 22 H -0.25 0.37 0.11 -0.55 8.47 8.16 2qyqA1 GLN 22 HA -0.28 0.02 0.39 -0.75 4.36 3.74 2qyqA1 GLN 22 HB2 -0.31 0.13 0.27 -0.04 2.15 2.21 2qyqA1 GLN 22 HB3 -0.72 -0.06 0.07 -0.04 2.02 1.27 2qyqA1 GLN 22 HG2 -0.16 -0.05 0.04 -0.04 2.40 2.19 2qyqA1 GLN 22 HG3 -0.15 0.09 0.04 -0.04 2.39 2.33 2qyqA1 GLN 22 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.91 2qyqA1 GLN 22 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 2qyqA1 HIS 23 H -0.17 0.24 -0.15 -0.55 8.41 7.78 2qyqA1 HIS 23 HA 0.01 0.16 0.87 -0.75 4.63 4.92 2qyqA1 HIS 23 HB2 0.09 0.03 0.10 -0.04 3.26 3.44 2qyqA1 HIS 23 HB3 0.13 -0.06 0.11 -0.04 3.20 3.33 2qyqA1 HIS 23 HD2 0.05 -0.03 0.02 -0.04 6.97 6.96 2qyqA1 HIS 23 HE1 0.10 -0.08 0.00 -0.04 7.75 7.73 2qyqA1 PRO 24 HA 0.11 0.25 0.78 -0.51 4.44 5.07 2qyqA1 PRO 24 HB2 0.13 0.06 -0.06 -0.04 2.28 2.37 2qyqA1 PRO 24 HB3 0.13 -0.03 0.10 -0.04 2.02 2.18 2qyqA1 PRO 24 HG2 0.12 0.01 0.17 -0.04 2.03 2.29 2qyqA1 PRO 24 HG3 0.10 0.05 0.19 -0.04 2.03 2.33 2qyqA1 PRO 24 HD2 0.19 0.08 0.31 -0.04 3.68 4.22 2qyqA1 PRO 24 HD3 0.10 0.15 0.20 -0.04 3.65 4.06 2qyqA1 LEU 25 H 0.12 0.45 0.10 -0.55 8.37 8.50 2qyqA1 LEU 25 HA 0.16 0.19 0.66 -0.75 4.35 4.60 2qyqA1 LEU 25 HB2 -0.03 -0.08 -0.15 -0.04 1.64 1.35 2qyqA1 LEU 25 HB3 0.08 -0.07 -0.17 -0.04 1.64 1.44 2qyqA1 LEU 25 HG -0.06 0.13 -0.36 -0.04 1.64 1.31 2qyqA1 LEU 25 HD13 0.00 0.03 -0.22 -0.04 0.93 0.69 2qyqA1 LEU 25 HD23 -0.07 -0.02 -0.26 -0.04 0.89 0.50 2qyqA1 HIS 26 H 0.21 0.55 0.30 -0.55 8.41 8.93 2qyqA1 HIS 26 HA 0.02 0.25 0.91 -0.75 4.63 5.05 2qyqA1 HIS 26 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 2qyqA1 HIS 26 HB3 -0.00 -0.12 0.07 -0.04 3.20 3.11 2qyqA1 HIS 26 HD2 -0.06 -0.08 -0.37 -0.04 6.97 6.41 2qyqA1 HIS 26 HE1 0.00 -0.03 -0.12 -0.04 7.75 7.56 2qyqA1 VAL 27 H -0.58 0.47 0.20 -0.55 8.24 7.78 2qyqA1 VAL 27 HA -0.39 0.24 1.00 -0.75 4.13 4.23 2qyqA1 VAL 27 HB -0.28 -0.10 0.12 -0.04 2.12 1.81 2qyqA1 VAL 27 HG13 -0.89 -0.00 -0.15 -0.04 0.97 -0.12 2qyqA1 VAL 27 HG23 -0.58 0.03 -0.30 -0.04 0.95 0.06 2qyqA1 THR 28 H -0.31 0.79 0.30 -0.55 8.28 8.51 2qyqA1 THR 28 HA -0.16 0.16 1.12 -0.75 4.39 4.76 2qyqA1 THR 28 HB -0.09 -0.08 0.10 -0.04 4.32 4.21 2qyqA1 THR 28 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2qyqA1 TYR 29 H 0.07 0.61 0.23 -0.55 8.29 8.65 2qyqA1 TYR 29 HA -0.12 0.08 0.90 -0.75 4.56 4.68 2qyqA1 TYR 29 HB2 -0.11 -0.12 0.02 -0.04 3.06 2.81 2qyqA1 TYR 29 HB3 -0.12 0.06 0.18 -0.04 2.98 3.06 2qyqA1 TYR 29 HD2 -0.14 0.09 -0.24 -0.04 7.15 6.82 2qyqA1 TYR 29 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 2qyqA1 ALA 30 H 0.06 0.24 0.13 -0.55 8.40 8.28 2qyqA1 ALA 30 HA -0.02 0.07 0.45 -0.75 4.34 4.09 2qyqA1 ALA 30 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2qyqA1 GLY 31 H 0.01 0.04 -0.28 -0.55 8.43 7.65 2qyqA1 GLY 31 HA2 -0.01 0.21 0.76 -0.51 4.01 4.45 2qyqA1 GLY 31 HA3 -0.03 -0.03 0.23 -0.51 4.01 3.67 2qyqA1 ALA 32 H 0.04 0.39 -0.03 -0.55 8.40 8.26 2qyqA1 ALA 32 HA 0.00 0.14 0.59 -0.75 4.34 4.31 2qyqA1 ALA 32 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 2qyqA1 ALA 33 H 0.02 0.29 0.18 -0.55 8.40 8.35 2qyqA1 ALA 33 HA 0.01 0.14 0.72 -0.75 4.34 4.46 2qyqA1 ALA 33 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 2qyqA1 VAL 34 H -0.09 0.54 0.22 -0.55 8.24 8.37 2qyqA1 VAL 34 HA 0.07 0.07 0.87 -0.75 4.13 4.39 2qyqA1 VAL 34 HB 0.02 -0.01 0.22 -0.04 2.12 2.31 2qyqA1 VAL 34 HG13 0.22 -0.01 -0.06 -0.04 0.97 1.07 2qyqA1 VAL 34 HG23 0.27 0.01 -0.05 -0.04 0.95 1.14 2qyqA1 ASP 35 H 0.06 0.12 0.13 -0.55 8.40 8.16 2qyqA1 ASP 35 HA 0.12 0.19 0.71 -0.75 4.63 4.90 2qyqA1 ASP 35 HB2 0.14 0.06 0.10 -0.04 2.71 2.97 2qyqA1 ASP 35 HB3 0.24 0.02 -0.11 -0.04 2.70 2.80 2qyqA1 GLU 36 H 0.09 0.07 0.19 -0.55 8.60 8.39 2qyqA1 GLU 36 HA 0.10 0.14 0.13 -0.75 4.29 3.90 2qyqA1 GLU 36 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 2qyqA1 GLU 36 HB3 0.07 0.18 0.17 -0.04 1.99 2.37 2qyqA1 GLU 36 HG2 0.07 -0.07 -0.02 -0.04 2.34 2.28 2qyqA1 GLU 36 HG3 0.07 -0.04 -0.14 -0.04 2.34 2.19 2qyqA1 LEU 37 H 0.10 0.14 0.09 -0.55 8.37 8.15 2qyqA1 LEU 37 HA 0.13 0.02 0.64 -0.75 4.35 4.39 2qyqA1 LEU 37 HB2 0.15 -0.00 0.08 -0.04 1.64 1.82 2qyqA1 LEU 37 HB3 0.09 0.01 0.10 -0.04 1.64 1.80 2qyqA1 LEU 37 HG 0.03 0.04 -0.10 -0.04 1.64 1.57 2qyqA1 LEU 37 HD13 0.24 -0.02 0.04 -0.04 0.93 1.15 2qyqA1 LEU 37 HD23 0.17 0.01 -0.17 -0.04 0.89 0.85 2qyqA1 GLY 38 H 0.09 0.53 0.39 -0.55 8.43 8.89 2qyqA1 GLY 38 HA2 0.03 -0.03 0.11 -0.51 4.01 3.62 2qyqA1 GLY 38 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 2qyqA1 LYS 39 H 0.12 0.41 0.04 -0.55 8.42 8.44 2qyqA1 LYS 39 HA 0.08 -0.01 0.21 -0.75 4.32 3.85 2qyqA1 LYS 39 HB2 0.10 0.03 0.22 -0.04 1.87 2.18 2qyqA1 LYS 39 HB3 0.13 -0.05 0.20 -0.04 1.79 2.02 2qyqA1 LYS 39 HG2 0.06 0.17 -0.10 -0.04 1.46 1.55 2qyqA1 LYS 39 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 2qyqA1 LYS 39 HD2 0.06 -0.22 0.13 -0.04 1.69 1.62 2qyqA1 LYS 39 HD3 0.05 0.12 0.20 -0.04 1.68 2.02 2qyqA1 LYS 39 HE2 0.03 0.03 0.07 -0.04 2.99 3.07 2qyqA1 LYS 39 HE3 0.04 -0.03 0.05 -0.04 2.99 3.01 2qyqA1 VAL 40 H 0.07 0.09 0.22 -0.55 8.24 8.06 2qyqA1 VAL 40 HA 0.11 0.25 0.89 -0.75 4.13 4.63 2qyqA1 VAL 40 HB 0.05 -0.06 0.20 -0.04 2.12 2.27 2qyqA1 VAL 40 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.86 2qyqA1 VAL 40 HG23 0.06 -0.00 0.06 -0.04 0.95 1.02 2qyqA1 LEU 41 H 0.14 0.74 0.44 -0.55 8.37 9.15 2qyqA1 LEU 41 HA -0.03 0.10 0.75 -0.75 4.35 4.42 2qyqA1 LEU 41 HB2 -0.10 0.04 -0.05 -0.04 1.64 1.49 2qyqA1 LEU 41 HB3 -0.23 -0.08 0.06 -0.04 1.64 1.35 2qyqA1 LEU 41 HG 0.04 0.09 -0.20 -0.04 1.64 1.53 2qyqA1 LEU 41 HD13 -0.41 -0.02 -0.20 -0.04 0.93 0.26 2qyqA1 LEU 41 HD23 -0.03 0.08 -0.14 -0.04 0.89 0.76 2qyqA1 THR 42 H -0.10 0.08 0.15 -0.55 8.28 7.86 2qyqA1 THR 42 HA -0.05 0.34 0.98 -0.75 4.39 4.90 2qyqA1 THR 42 HB -0.09 0.01 0.19 -0.04 4.32 4.39 2qyqA1 THR 42 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.18 2qyqA1 PRO 43 HA -0.14 0.12 0.48 -0.51 4.44 4.39 2qyqA1 PRO 43 HB2 -0.03 -0.19 -0.04 -0.04 2.28 1.98 2qyqA1 PRO 43 HB3 -0.01 0.45 -0.01 -0.04 2.02 2.41 2qyqA1 PRO 43 HG2 -0.17 -0.18 -0.00 -0.04 2.03 1.64 2qyqA1 PRO 43 HG3 -0.09 0.09 -0.16 -0.04 2.03 1.83 2qyqA1 PRO 43 HD2 -0.11 -0.00 0.20 -0.04 3.68 3.73 2qyqA1 PRO 43 HD3 -0.06 0.27 0.17 -0.04 3.65 4.00 2qyqA1 THR 44 H -0.14 0.06 -0.14 -0.55 8.28 7.52 2qyqA1 THR 44 HA -0.39 0.12 0.46 -0.75 4.39 3.83 2qyqA1 THR 44 HB -0.13 -0.07 0.06 -0.04 4.32 4.13 2qyqA1 THR 44 HG23 -0.13 0.04 -0.12 -0.04 1.22 0.97 2qyqA1 GLN 45 H -0.19 0.00 -0.29 -0.55 8.47 7.45 2qyqA1 GLN 45 HA -0.19 0.05 0.37 -0.75 4.36 3.83 2qyqA1 GLN 45 HB2 -0.24 0.09 0.14 -0.04 2.15 2.10 2qyqA1 GLN 45 HB3 -0.29 0.00 -0.06 -0.04 2.02 1.63 2qyqA1 GLN 45 HG2 -0.12 0.10 -0.00 -0.04 2.40 2.34 2qyqA1 GLN 45 HG3 -0.12 -0.09 0.05 -0.04 2.39 2.19 2qyqA1 GLN 45 HE21 -0.04 0.04 0.08 -0.04 6.97 7.01 2qyqA1 GLN 45 HE22 -0.06 0.11 0.07 -0.04 7.69 7.77 2qyqA1 VAL 46 H -0.33 0.29 -0.42 -0.55 8.24 7.23 2qyqA1 VAL 46 HA -0.62 0.19 0.73 -0.75 4.13 3.67 2qyqA1 VAL 46 HB -0.27 0.03 0.06 -0.04 2.12 1.90 2qyqA1 VAL 46 HG13 -1.40 -0.02 -0.21 -0.04 0.97 -0.70 2qyqA1 VAL 46 HG23 -0.24 0.02 -0.06 -0.04 0.95 0.63 2qyqA1 LYS 47 H -0.30 0.30 -0.32 -0.55 8.42 7.56 2qyqA1 LYS 47 HA -0.14 0.01 0.40 -0.75 4.32 3.84 2qyqA1 LYS 47 HB2 -0.88 -0.04 0.06 -0.04 1.87 0.97 2qyqA1 LYS 47 HB3 -1.16 -0.02 0.11 -0.04 1.79 0.68 2qyqA1 LYS 47 HG2 -0.34 0.24 0.10 -0.04 1.46 1.42 2qyqA1 LYS 47 HG3 -0.24 -0.02 -0.12 -0.04 1.46 1.04 2qyqA1 LYS 47 HD2 -0.43 -0.01 -0.02 -0.04 1.69 1.18 2qyqA1 LYS 47 HD3 -0.51 -0.09 0.04 -0.04 1.68 1.08 2qyqA1 LYS 47 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.80 2qyqA1 LYS 47 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.79 2qyqA1 ASN 48 H -0.08 0.07 -0.23 -0.55 8.53 7.75 2qyqA1 ASN 48 HA -0.03 0.18 0.84 -0.75 4.76 5.00 2qyqA1 ASN 48 HB2 -0.07 -0.05 0.00 -0.04 2.88 2.72 2qyqA1 ASN 48 HB3 -0.11 0.04 0.05 -0.04 2.79 2.72 2qyqA1 ASN 48 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 2qyqA1 ASN 48 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 2qyqA1 ARG 49 H -0.54 0.08 0.04 -0.55 8.46 7.49 2qyqA1 ARG 49 HA -1.30 0.07 0.37 -0.75 4.34 2.72 2qyqA1 ARG 49 HB2 -0.30 -0.06 -0.02 -0.04 1.90 1.49 2qyqA1 ARG 49 HB3 -0.33 0.13 -0.06 -0.04 1.80 1.50 2qyqA1 ARG 49 HG2 -1.01 0.01 0.02 -0.04 1.67 0.65 2qyqA1 ARG 49 HG3 -0.47 -0.02 0.06 -0.04 1.67 1.20 2qyqA1 ARG 49 HD2 -0.10 -0.00 -0.03 -0.04 3.22 3.04 2qyqA1 ARG 49 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 2qyqA1 PRO 50 HA -0.58 0.04 0.58 -0.51 4.44 3.97 2qyqA1 PRO 50 HB2 -0.41 -0.06 -0.14 -0.04 2.28 1.63 2qyqA1 PRO 50 HB3 -0.81 0.06 0.04 -0.04 2.02 1.27 2qyqA1 PRO 50 HG2 -0.57 0.00 -0.03 -0.04 2.03 1.39 2qyqA1 PRO 50 HG3 -0.71 0.02 -0.02 -0.04 2.03 1.28 2qyqA1 PRO 50 HD2 -0.14 0.05 0.12 -0.04 3.68 3.67 2qyqA1 PRO 50 HD3 0.10 0.16 0.09 -0.04 3.65 3.96 2qyqA1 THR 51 H -0.23 0.33 0.29 -0.55 8.28 8.12 2qyqA1 THR 51 HA -0.10 0.10 0.62 -0.75 4.39 4.25 2qyqA1 THR 51 HB -0.07 -0.03 0.04 -0.04 4.32 4.22 2qyqA1 THR 51 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.02 2qyqA1 SER 52 H -0.22 0.34 -0.00 -0.55 8.46 8.03 2qyqA1 SER 52 HA -0.08 0.10 0.57 -0.75 4.49 4.33 2qyqA1 SER 52 HB2 -0.06 0.09 -0.26 -0.04 3.95 3.68 2qyqA1 SER 52 HB3 -0.06 -0.08 -0.08 -0.04 3.93 3.66 2qyqA1 ILE 53 H -0.06 0.30 0.19 -0.55 8.25 8.13 2qyqA1 ILE 53 HA -0.09 0.32 0.60 -0.75 4.18 4.25 2qyqA1 ILE 53 HB -0.05 0.04 0.06 -0.04 1.89 1.90 2qyqA1 ILE 53 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.43 2qyqA1 ILE 53 HG13 0.17 -0.02 -0.10 -0.04 1.21 1.22 2qyqA1 ILE 53 HG23 -0.45 -0.02 -0.10 -0.04 0.93 0.31 2qyqA1 ILE 53 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.73 2qyqA1 SER 54 H 0.13 0.57 0.26 -0.55 8.46 8.88 2qyqA1 SER 54 HA -0.05 0.07 0.48 -0.75 4.49 4.24 2qyqA1 SER 54 HB2 -0.15 -0.02 0.05 -0.04 3.95 3.80 2qyqA1 SER 54 HB3 -0.07 0.07 -0.14 -0.04 3.93 3.75 2qyqA1 TRP 55 H -0.41 0.28 0.17 -0.55 7.97 7.46 2qyqA1 TRP 55 HA -0.04 0.21 0.61 -0.75 4.62 4.65 2qyqA1 TRP 55 HB2 -0.02 0.12 -0.05 -0.04 3.23 3.24 2qyqA1 TRP 55 HB3 -0.03 0.04 -0.18 -0.04 3.23 3.01 2qyqA1 TRP 55 HD1 -0.04 0.25 -0.40 -0.04 7.22 6.99 2qyqA1 TRP 55 HE1 -0.08 0.05 -0.33 -0.04 10.20 9.80 2qyqA1 TRP 55 HE3 -0.12 -0.08 -0.48 -0.04 7.59 6.88 2qyqA1 TRP 55 HZ2 -1.72 0.02 -0.21 -0.04 7.44 5.50 2qyqA1 TRP 55 HZ3 -0.17 0.05 -0.26 -0.04 7.13 6.71 2qyqA1 TRP 55 HH2 -0.55 0.22 -0.36 -0.04 7.19 6.45 2qyqA1 ASP 56 H 0.04 0.24 0.14 -0.55 8.40 8.27 2qyqA1 ASP 56 HA -0.19 0.01 0.62 -0.75 4.63 4.32 2qyqA1 ASP 56 HB2 -0.14 0.05 0.18 -0.04 2.71 2.76 2qyqA1 ASP 56 HB3 -0.14 0.02 0.07 -0.04 2.70 2.62 2qyqA1 GLY 57 H -0.21 0.14 0.20 -0.55 8.43 8.01 2qyqA1 GLY 57 HA2 -0.09 0.00 0.31 -0.51 4.01 3.72 2qyqA1 GLY 57 HA3 -0.08 0.18 0.70 -0.51 4.01 4.30 2qyqA1 LEU 58 H -0.64 0.35 -0.10 -0.55 8.37 7.43 2qyqA1 LEU 58 HA -0.65 0.03 0.32 -0.75 4.35 3.29 2qyqA1 LEU 58 HB2 -3.04 -0.01 -0.00 -0.04 1.64 -1.45 2qyqA1 LEU 58 HB3 -1.11 0.24 0.22 -0.04 1.64 0.95 2qyqA1 LEU 58 HG -0.47 -0.05 -0.33 -0.04 1.64 0.75 2qyqA1 LEU 58 HD13 -0.71 -0.03 -0.23 -0.04 0.93 -0.09 2qyqA1 LEU 58 HD23 -0.61 0.00 0.02 -0.04 0.89 0.26 2qyqA1 ASP 59 H 0.09 0.18 0.10 -0.55 8.40 8.23 2qyqA1 ASP 59 HA -0.02 0.12 0.81 -0.75 4.63 4.78 2qyqA1 ASP 59 HB2 0.12 0.22 -0.00 -0.04 2.71 3.01 2qyqA1 ASP 59 HB3 0.23 -0.01 0.19 -0.04 2.70 3.06 2qyqA1 SER 60 H -0.04 0.24 0.12 -0.55 8.46 8.24 2qyqA1 SER 60 HA 0.02 0.02 0.39 -0.75 4.49 4.16 2qyqA1 SER 60 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2qyqA1 SER 60 HB3 -0.05 0.00 0.10 -0.04 3.93 3.94 2qyqA1 GLY 61 H 0.03 -0.01 -0.41 -0.55 8.43 7.49 2qyqA1 GLY 61 HA2 0.02 0.17 0.68 -0.51 4.01 4.37 2qyqA1 GLY 61 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2qyqA1 LYS 62 H 0.08 0.41 -0.14 -0.55 8.42 8.22 2qyqA1 LYS 62 HA -0.06 0.20 0.89 -0.75 4.32 4.59 2qyqA1 LYS 62 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 2qyqA1 LYS 62 HB3 -0.40 0.09 0.10 -0.04 1.79 1.54 2qyqA1 LYS 62 HG2 -0.04 0.09 0.03 -0.04 1.46 1.50 2qyqA1 LYS 62 HG3 0.01 -0.12 -0.12 -0.04 1.46 1.20 2qyqA1 LYS 62 HD2 0.06 -0.05 0.02 -0.04 1.69 1.69 2qyqA1 LYS 62 HD3 -0.08 0.11 0.07 -0.04 1.68 1.73 2qyqA1 LYS 62 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 2qyqA1 LYS 62 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2qyqA1 LEU 63 H -0.18 0.20 0.14 -0.55 8.37 7.98 2qyqA1 LEU 63 HA 0.02 0.39 0.97 -0.75 4.35 4.98 2qyqA1 LEU 63 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.42 2qyqA1 LEU 63 HB3 0.00 -0.08 -0.12 -0.04 1.64 1.40 2qyqA1 LEU 63 HG -0.01 -0.00 -0.22 -0.04 1.64 1.36 2qyqA1 LEU 63 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.72 2qyqA1 LEU 63 HD23 0.04 0.04 -0.33 -0.04 0.89 0.60 2qyqA1 TYR 64 H 0.20 0.56 0.27 -0.55 8.29 8.77 2qyqA1 TYR 64 HA 0.12 0.21 1.05 -0.75 4.56 5.19 2qyqA1 TYR 64 HB2 0.19 0.08 -0.07 -0.04 3.06 3.21 2qyqA1 TYR 64 HB3 0.10 0.03 -0.00 -0.04 2.98 3.06 2qyqA1 TYR 64 HD2 0.17 0.13 -0.27 -0.04 7.15 7.14 2qyqA1 TYR 64 HE2 0.24 0.05 -0.07 -0.04 6.85 7.03 2qyqA1 THR 65 H 0.28 0.53 0.35 -0.55 8.28 8.89 2qyqA1 THR 65 HA 0.15 0.22 1.03 -0.75 4.39 5.04 2qyqA1 THR 65 HB 0.32 -0.05 0.17 -0.04 4.32 4.71 2qyqA1 THR 65 HG23 0.30 0.02 -0.14 -0.04 1.22 1.36 2qyqA1 LEU 66 H 0.09 0.78 0.37 -0.55 8.37 9.06 2qyqA1 LEU 66 HA 0.16 0.31 1.02 -0.75 4.35 5.09 2qyqA1 LEU 66 HB2 0.11 0.00 -0.18 -0.04 1.64 1.54 2qyqA1 LEU 66 HB3 0.05 -0.03 0.05 -0.04 1.64 1.66 2qyqA1 LEU 66 HG 0.41 -0.01 -0.36 -0.04 1.64 1.63 2qyqA1 LEU 66 HD13 0.28 0.03 -0.07 -0.04 0.93 1.12 2qyqA1 LEU 66 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.93 2qyqA1 VAL 67 H 0.26 0.57 0.38 -0.55 8.24 8.91 2qyqA1 VAL 67 HA 0.06 0.33 1.02 -0.75 4.13 4.78 2qyqA1 VAL 67 HB 0.25 -0.05 0.02 -0.04 2.12 2.30 2qyqA1 VAL 67 HG13 0.09 0.00 -0.03 -0.04 0.97 0.99 2qyqA1 VAL 67 HG23 0.25 0.01 -0.24 -0.04 0.95 0.93 2qyqA1 LEU 68 H -0.00 0.62 0.35 -0.55 8.37 8.79 2qyqA1 LEU 68 HA -0.41 0.35 0.90 -0.75 4.35 4.45 2qyqA1 LEU 68 HB2 -1.75 -0.01 -0.05 -0.04 1.64 -0.21 2qyqA1 LEU 68 HB3 -0.23 -0.04 0.09 -0.04 1.64 1.42 2qyqA1 LEU 68 HG -0.27 -0.02 -0.35 -0.04 1.64 0.96 2qyqA1 LEU 68 HD13 -1.06 0.02 -0.25 -0.04 0.93 -0.40 2qyqA1 LEU 68 HD23 -0.25 0.01 -0.16 -0.04 0.89 0.45 2qyqA1 THR 69 H -0.10 0.54 0.29 -0.55 8.28 8.46 2qyqA1 THR 69 HA 0.17 0.11 1.04 -0.75 4.39 4.96 2qyqA1 THR 69 HB 0.14 -0.01 -0.28 -0.04 4.32 4.13 2qyqA1 THR 69 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 2qyqA1 ASP 70 H 0.28 0.69 0.22 -0.55 8.40 9.04 2qyqA1 ASP 70 HA -0.22 0.42 1.08 -0.75 4.63 5.16 2qyqA1 ASP 70 HB2 -0.05 -0.00 -0.01 -0.04 2.71 2.61 2qyqA1 ASP 70 HB3 0.36 0.13 0.23 -0.04 2.70 3.38 2qyqA1 PRO 71 HA 0.04 0.04 0.58 -0.51 4.44 4.59 2qyqA1 PRO 71 HB2 -0.05 0.08 0.05 -0.04 2.28 2.32 2qyqA1 PRO 71 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2qyqA1 PRO 71 HG2 -0.14 -0.02 0.07 -0.04 2.03 1.90 2qyqA1 PRO 71 HG3 -0.11 0.04 0.03 -0.04 2.03 1.95 2qyqA1 PRO 71 HD2 -0.22 0.61 0.40 -0.04 3.68 4.42 2qyqA1 PRO 71 HD3 -0.08 0.11 0.05 -0.04 3.65 3.70 2qyqA1 ASP 72 H -0.13 0.09 -0.51 -0.55 8.40 7.30 2qyqA1 ASP 72 HA -0.14 0.36 0.43 -0.75 4.63 4.53 2qyqA1 ASP 72 HB2 -0.35 -0.07 0.11 -0.04 2.71 2.36 2qyqA1 ASP 72 HB3 -0.36 -0.07 -0.19 -0.04 2.70 2.04 2qyqA1 ALA 73 H 0.02 0.29 -0.34 -0.55 8.40 7.82 2qyqA1 ALA 73 HA 0.05 0.16 0.62 -0.75 4.34 4.41 2qyqA1 ALA 73 HB3 0.21 0.02 -0.09 -0.04 1.41 1.51 2qyqA1 PRO 74 HA 0.15 0.05 0.44 -0.51 4.44 4.56 2qyqA1 PRO 74 HB2 0.09 0.03 0.02 -0.04 2.28 2.39 2qyqA1 PRO 74 HB3 0.16 0.01 0.11 -0.04 2.02 2.26 2qyqA1 PRO 74 HG2 0.04 0.05 0.07 -0.04 2.03 2.14 2qyqA1 PRO 74 HG3 0.13 0.02 0.10 -0.04 2.03 2.23 2qyqA1 PRO 74 HD2 -0.01 0.28 0.52 -0.04 3.68 4.43 2qyqA1 PRO 74 HD3 0.20 0.04 0.27 -0.04 3.65 4.12 2qyqA1 SER 75 H -0.07 0.30 -0.15 -0.55 8.46 7.99 2qyqA1 SER 75 HA -0.39 0.29 0.31 -0.75 4.49 3.95 2qyqA1 SER 75 HB2 -0.06 0.04 0.20 -0.04 3.95 4.09 2qyqA1 SER 75 HB3 -0.02 0.07 0.05 -0.04 3.93 4.00 2qyqA1 ARG 76 H -0.17 0.29 0.11 -0.55 8.46 8.13 2qyqA1 ARG 76 HA -0.14 0.10 0.48 -0.75 4.34 4.02 2qyqA1 ARG 76 HB2 -0.12 0.09 0.19 -0.04 1.90 2.02 2qyqA1 ARG 76 HB3 -0.07 -0.02 0.11 -0.04 1.80 1.78 2qyqA1 ARG 76 HG2 -0.06 0.01 -0.06 -0.04 1.67 1.51 2qyqA1 ARG 76 HG3 -0.09 0.01 0.07 -0.04 1.67 1.61 2qyqA1 ARG 76 HD2 -0.09 -0.06 0.02 -0.04 3.22 3.06 2qyqA1 ARG 76 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.13 2qyqA1 LYS 77 H -0.06 0.06 -0.13 -0.55 8.42 7.73 2qyqA1 LYS 77 HA -0.04 0.14 0.38 -0.75 4.32 4.04 2qyqA1 LYS 77 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.81 2qyqA1 LYS 77 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2qyqA1 LYS 77 HG2 -0.03 0.03 0.02 -0.04 1.46 1.45 2qyqA1 LYS 77 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 2qyqA1 LYS 77 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2qyqA1 LYS 77 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 2qyqA1 LYS 77 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2qyqA1 LYS 77 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2qyqA1 ASP 78 H -0.06 0.04 -0.58 -0.55 8.40 7.25 2qyqA1 ASP 78 HA -0.05 0.19 0.63 -0.75 4.63 4.65 2qyqA1 ASP 78 HB2 -0.04 0.02 -0.13 -0.04 2.71 2.53 2qyqA1 ASP 78 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.66 2qyqA1 PRO 79 HA -0.06 0.07 0.22 -0.51 4.44 4.16 2qyqA1 PRO 79 HB2 -0.03 0.06 0.34 -0.04 2.28 2.60 2qyqA1 PRO 79 HB3 -0.07 0.06 0.17 -0.04 2.02 2.13 2qyqA1 PRO 79 HG2 -0.04 -0.02 0.07 -0.04 2.03 1.99 2qyqA1 PRO 79 HG3 -0.05 0.06 0.07 -0.04 2.03 2.08 2qyqA1 PRO 79 HD2 -0.05 0.05 -0.05 -0.04 3.68 3.59 2qyqA1 PRO 79 HD3 -0.06 0.23 -0.37 -0.04 3.65 3.42 2qyqA1 LYS 80 H -0.13 0.40 0.13 -0.55 8.42 8.27 2qyqA1 LYS 80 HA -0.16 0.07 0.18 -0.75 4.32 3.66 2qyqA1 LYS 80 HB2 -0.33 -0.01 0.09 -0.04 1.87 1.58 2qyqA1 LYS 80 HB3 -0.20 -0.02 0.02 -0.04 1.79 1.55 2qyqA1 LYS 80 HG2 -0.36 0.04 0.18 -0.04 1.46 1.27 2qyqA1 LYS 80 HG3 -1.40 0.00 -0.05 -0.04 1.46 -0.03 2qyqA1 LYS 80 HD2 -0.15 -0.01 0.03 -0.04 1.69 1.52 2qyqA1 LYS 80 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2qyqA1 LYS 80 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2qyqA1 LYS 80 HE3 -0.31 0.02 -0.01 -0.04 2.99 2.65 2qyqA1 TYR 81 H -0.01 0.53 0.04 -0.55 8.29 8.30 2qyqA1 TYR 81 HA 0.09 0.20 0.83 -0.75 4.56 4.92 2qyqA1 TYR 81 HB2 0.19 0.01 -0.07 -0.04 3.06 3.14 2qyqA1 TYR 81 HB3 0.24 -0.11 0.12 -0.04 2.98 3.18 2qyqA1 TYR 81 HD2 0.09 0.03 -0.12 -0.04 7.15 7.11 2qyqA1 TYR 81 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2qyqA1 ARG 82 H 0.07 0.39 -0.29 -0.55 8.46 8.08 2qyqA1 ARG 82 HA 0.13 -0.14 0.55 -0.75 4.34 4.13 2qyqA1 ARG 82 HB2 0.02 0.18 0.29 -0.04 1.90 2.35 2qyqA1 ARG 82 HB3 0.02 0.02 0.17 -0.04 1.80 1.97 2qyqA1 ARG 82 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.41 2qyqA1 ARG 82 HG3 0.05 -0.14 0.14 -0.04 1.67 1.67 2qyqA1 ARG 82 HD2 -0.00 -0.01 0.07 -0.04 3.22 3.24 2qyqA1 ARG 82 HD3 0.01 -0.01 0.05 -0.04 3.22 3.22 2qyqA1 GLU 83 H 0.13 0.64 0.27 -0.55 8.60 9.08 2qyqA1 GLU 83 HA 0.17 0.04 0.47 -0.75 4.29 4.21 2qyqA1 GLU 83 HB2 0.27 0.02 -0.07 -0.04 2.09 2.27 2qyqA1 GLU 83 HB3 0.21 -0.11 -0.29 -0.04 1.99 1.76 2qyqA1 GLU 83 HG2 0.09 -0.05 -0.10 -0.04 2.34 2.24 2qyqA1 GLU 83 HG3 0.09 0.07 0.04 -0.04 2.34 2.50 2qyqA1 TRP 84 H 0.37 0.53 0.23 -0.55 7.97 8.55 2qyqA1 TRP 84 HA 0.12 0.31 0.87 -0.75 4.62 5.17 2qyqA1 TRP 84 HB2 0.12 -0.05 0.04 -0.04 3.23 3.30 2qyqA1 TRP 84 HB3 0.13 -0.07 0.12 -0.04 3.23 3.36 2qyqA1 TRP 84 HD1 0.01 -0.04 -0.04 -0.04 7.22 7.11 2qyqA1 TRP 84 HE1 -0.10 -0.03 -0.01 -0.04 10.20 10.02 2qyqA1 TRP 84 HE3 -0.66 -0.11 -0.52 -0.04 7.59 6.26 2qyqA1 TRP 84 HZ2 -0.18 -0.08 0.02 -0.04 7.44 7.16 2qyqA1 TRP 84 HZ3 -0.88 0.05 -0.14 -0.04 7.13 6.12 2qyqA1 TRP 84 HH2 -0.30 0.04 -0.07 -0.04 7.19 6.81 2qyqA1 HIS 85 H -0.08 0.71 0.20 -0.55 8.41 8.69 2qyqA1 HIS 85 HA 0.04 -0.07 0.86 -0.75 4.63 4.71 2qyqA1 HIS 85 HB2 -0.56 -0.02 0.05 -0.04 3.26 2.70 2qyqA1 HIS 85 HB3 -0.45 -0.07 -0.02 -0.04 3.20 2.62 2qyqA1 HIS 85 HD2 -0.88 -0.07 -0.16 -0.04 6.97 5.82 2qyqA1 HIS 85 HE1 -0.30 0.25 0.07 -0.04 7.75 7.72 2qyqA1 HIS 86 H 0.14 0.59 0.42 -0.55 8.41 9.01 2qyqA1 HIS 86 HA -0.03 0.19 0.61 -0.75 4.63 4.65 2qyqA1 HIS 86 HB2 -0.08 -0.11 -0.06 -0.04 3.26 2.97 2qyqA1 HIS 86 HB3 -0.21 0.17 0.04 -0.04 3.20 3.16 2qyqA1 HIS 86 HD2 0.31 0.09 -0.05 -0.04 6.97 7.27 2qyqA1 HIS 86 HE1 -0.10 -0.13 -0.07 -0.04 7.75 7.40 2qyqA1 PHE 87 H 0.00 0.31 0.16 -0.55 8.34 8.25 2qyqA1 PHE 87 HA -0.04 0.39 0.60 -0.75 4.62 4.81 2qyqA1 PHE 87 HB2 0.09 0.05 -0.45 -0.04 3.15 2.80 2qyqA1 PHE 87 HB3 0.05 -0.14 -0.05 -0.04 3.06 2.88 2qyqA1 PHE 87 HD2 0.40 0.13 -0.07 -0.04 7.28 7.70 2qyqA1 PHE 87 HE2 0.21 -0.03 -0.07 -0.04 7.38 7.45 2qyqA1 PHE 87 HZ 0.13 0.00 -0.10 -0.04 7.32 7.32 2qyqA1 LEU 88 H -0.17 0.58 0.23 -0.55 8.37 8.46 2qyqA1 LEU 88 HA -0.18 0.21 0.95 -0.75 4.35 4.58 2qyqA1 LEU 88 HB2 -0.17 0.05 -0.11 -0.04 1.64 1.37 2qyqA1 LEU 88 HB3 -0.14 -0.09 0.12 -0.04 1.64 1.49 2qyqA1 LEU 88 HG -0.22 -0.06 -0.21 -0.04 1.64 1.11 2qyqA1 LEU 88 HD13 -0.49 0.01 -0.00 -0.04 0.93 0.40 2qyqA1 LEU 88 HD23 -0.50 0.01 -0.08 -0.04 0.89 0.28 2qyqA1 VAL 89 H -0.14 0.66 0.34 -0.55 8.24 8.55 2qyqA1 VAL 89 HA -0.13 0.26 1.08 -0.75 4.13 4.59 2qyqA1 VAL 89 HB -0.17 -0.07 0.07 -0.04 2.12 1.91 2qyqA1 VAL 89 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.73 2qyqA1 VAL 89 HG23 -0.77 -0.01 -0.28 -0.04 0.95 -0.15 2qyqA1 VAL 90 H -0.01 0.60 0.37 -0.55 8.24 8.65 2qyqA1 VAL 90 HA 0.07 0.16 1.05 -0.75 4.13 4.65 2qyqA1 VAL 90 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 2qyqA1 VAL 90 HG13 0.11 -0.00 -0.12 -0.04 0.97 0.92 2qyqA1 VAL 90 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2qyqA1 ASN 91 H 0.04 0.12 0.11 -0.55 8.53 8.26 2qyqA1 ASN 91 HA 0.04 -0.01 0.30 -0.75 4.76 4.33 2qyqA1 ASN 91 HB2 0.02 0.11 0.09 -0.04 2.88 3.06 2qyqA1 ASN 91 HB3 0.02 0.03 0.22 -0.04 2.79 3.03 2qyqA1 ASN 91 HD21 -0.02 0.50 0.15 -0.04 7.03 7.62 2qyqA1 ASN 91 HD22 0.00 0.01 0.01 -0.04 7.74 7.71 2qyqA1 MET 92 H 0.12 0.53 -0.09 -0.55 8.47 8.48 2qyqA1 MET 92 HA 0.09 0.10 0.40 -0.75 4.52 4.35 2qyqA1 MET 92 HB2 0.11 -0.05 -0.13 -0.04 2.15 2.04 2qyqA1 MET 92 HB3 0.22 -0.02 -0.05 -0.04 2.03 2.15 2qyqA1 MET 92 HG2 0.18 0.11 -0.76 -0.04 2.63 2.12 2qyqA1 MET 92 HG3 0.11 0.13 -0.35 -0.04 2.56 2.41 2qyqA1 MET 92 HE3 0.20 0.03 -0.27 -0.04 2.10 2.02 2qyqA1 LYS 93 H 0.09 0.16 0.03 -0.55 8.42 8.15 2qyqA1 LYS 93 HA 0.12 0.19 0.57 -0.75 4.32 4.45 2qyqA1 LYS 93 HB2 0.06 -0.11 0.15 -0.04 1.87 1.93 2qyqA1 LYS 93 HB3 0.06 0.09 0.03 -0.04 1.79 1.93 2qyqA1 LYS 93 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 2qyqA1 LYS 93 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 2qyqA1 LYS 93 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 2qyqA1 LYS 93 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2qyqA1 LYS 93 HE2 0.02 -0.05 0.02 -0.04 2.99 2.93 2qyqA1 LYS 93 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2qyqA1 GLY 94 H 0.31 0.67 0.26 -0.55 8.43 9.11 2qyqA1 GLY 94 HA2 0.28 0.05 0.17 -0.51 4.01 4.01 2qyqA1 GLY 94 HA3 0.06 -0.09 0.38 -0.51 4.01 3.85 2qyqA1 ASN 95 H -0.08 0.09 0.08 -0.55 8.53 8.07 2qyqA1 ASN 95 HA 0.18 0.21 0.63 -0.75 4.76 5.03 2qyqA1 ASN 95 HB2 0.03 0.13 0.15 -0.04 2.88 3.15 2qyqA1 ASN 95 HB3 -0.36 -0.10 -0.02 -0.04 2.79 2.26 2qyqA1 ASN 95 HD21 -0.11 -0.07 0.03 -0.04 7.03 6.83 2qyqA1 ASN 95 HD22 -0.11 0.54 0.28 -0.04 7.74 8.41 2qyqA1 ASP 96 H 0.05 0.52 -0.22 -0.55 8.40 8.20 2qyqA1 ASP 96 HA 0.02 0.06 0.58 -0.75 4.63 4.54 2qyqA1 ASP 96 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 2qyqA1 ASP 96 HB3 0.04 0.20 0.20 -0.04 2.70 3.10 2qyqA1 ILE 97 H 0.05 0.31 0.12 -0.55 8.25 8.18 2qyqA1 ILE 97 HA 0.10 0.06 0.19 -0.75 4.18 3.78 2qyqA1 ILE 97 HB 0.08 0.01 0.03 -0.04 1.89 1.97 2qyqA1 ILE 97 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 2qyqA1 ILE 97 HG13 0.05 0.11 0.01 -0.04 1.21 1.33 2qyqA1 ILE 97 HG23 0.27 0.01 -0.18 -0.04 0.93 0.98 2qyqA1 ILE 97 HD13 0.05 0.02 -0.12 -0.04 0.88 0.78 2qyqA1 SER 98 H 0.05 0.06 -0.20 -0.55 8.46 7.83 2qyqA1 SER 98 HA 0.07 0.10 0.30 -0.75 4.49 4.21 2qyqA1 SER 98 HB2 0.04 0.03 0.07 -0.04 3.95 4.04 2qyqA1 SER 98 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 2qyqA1 SER 99 H 0.05 0.26 -0.39 -0.55 8.46 7.84 2qyqA1 SER 99 HA 0.04 0.07 0.60 -0.75 4.49 4.45 2qyqA1 SER 99 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 2qyqA1 SER 99 HB3 0.04 -0.09 0.11 -0.04 3.93 3.95 2qyqA1 GLY 100 H 0.06 0.36 -0.24 -0.55 8.43 8.06 2qyqA1 GLY 100 HA2 0.05 0.19 0.26 -0.51 4.01 4.00 2qyqA1 GLY 100 HA3 0.05 -0.05 0.15 -0.51 4.01 3.65 2qyqA1 THR 101 H 0.02 0.68 0.27 -0.55 8.28 8.70 2qyqA1 THR 101 HA 0.02 0.10 0.75 -0.75 4.39 4.51 2qyqA1 THR 101 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 2qyqA1 THR 101 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 2qyqA1 VAL 102 H 0.03 0.20 0.09 -0.55 8.24 8.02 2qyqA1 VAL 102 HA -0.04 0.12 0.61 -0.75 4.13 4.06 2qyqA1 VAL 102 HB 0.07 -0.01 0.14 -0.04 2.12 2.28 2qyqA1 VAL 102 HG13 0.14 0.00 -0.27 -0.04 0.97 0.80 2qyqA1 VAL 102 HG23 0.12 0.03 -0.09 -0.04 0.95 0.96 2qyqA1 LEU 103 H -0.05 0.42 0.36 -0.55 8.37 8.56 2qyqA1 LEU 103 HA 0.01 0.08 0.57 -0.75 4.35 4.26 2qyqA1 LEU 103 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 2qyqA1 LEU 103 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 2qyqA1 LEU 103 HG -0.01 -0.00 -0.05 -0.04 1.64 1.54 2qyqA1 LEU 103 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.86 2qyqA1 LEU 103 HD23 0.02 0.01 -0.17 -0.04 0.89 0.70 2qyqA1 SER 104 H -0.06 0.35 0.17 -0.55 8.46 8.38 2qyqA1 SER 104 HA -0.06 0.20 0.88 -0.75 4.49 4.75 2qyqA1 SER 104 HB2 -0.18 -0.20 -0.02 -0.04 3.95 3.51 2qyqA1 SER 104 HB3 -0.36 0.18 -0.12 -0.04 3.93 3.58 2qyqA1 ASP 105 H 0.01 0.60 0.04 -0.55 8.40 8.50 2qyqA1 ASP 105 HA 0.32 -0.05 0.27 -0.75 4.63 4.41 2qyqA1 ASP 105 HB2 0.07 0.13 0.13 -0.04 2.71 3.00 2qyqA1 ASP 105 HB3 0.06 -0.07 -0.07 -0.04 2.70 2.58 2qyqA1 TYR 106 H 0.22 -0.00 0.15 -0.55 8.29 8.11 2qyqA1 TYR 106 HA -0.08 0.22 0.38 -0.75 4.56 4.33 2qyqA1 TYR 106 HB2 -1.11 -0.05 0.09 -0.04 3.06 1.95 2qyqA1 TYR 106 HB3 -0.24 -0.06 0.13 -0.04 2.98 2.76 2qyqA1 TYR 106 HD2 -0.54 -0.03 -0.20 -0.04 7.15 6.34 2qyqA1 TYR 106 HE2 0.13 0.04 -0.40 -0.04 6.85 6.58 2qyqA1 VAL 107 H -0.38 0.58 0.29 -0.55 8.24 8.18 2qyqA1 VAL 107 HA -0.10 0.06 0.78 -0.75 4.13 4.11 2qyqA1 VAL 107 HB -0.04 -0.01 0.17 -0.04 2.12 2.20 2qyqA1 VAL 107 HG13 -0.00 0.04 -0.11 -0.04 0.97 0.86 2qyqA1 VAL 107 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.90 2qyqA1 GLY 108 H -0.04 0.11 0.00 -0.55 8.43 7.96 2qyqA1 GLY 108 HA2 -0.19 0.09 0.29 -0.51 4.01 3.69 2qyqA1 GLY 108 HA3 0.05 0.06 0.22 -0.51 4.01 3.82 2qyqA1 SER 109 H -0.17 0.10 -0.01 -0.55 8.46 7.83 2qyqA1 SER 109 HA -0.31 0.09 0.44 -0.75 4.49 3.96 2qyqA1 SER 109 HB2 -0.28 -0.10 0.01 -0.04 3.95 3.55 2qyqA1 SER 109 HB3 -0.47 0.01 -0.12 -0.04 3.93 3.31 2qyqA1 GLY 110 H 0.01 0.16 -0.05 -0.55 8.43 8.01 2qyqA1 GLY 110 HA2 -0.01 0.05 0.55 -0.51 4.01 4.10 2qyqA1 GLY 110 HA3 -0.09 0.04 0.25 -0.51 4.01 3.70 2qyqA1 PRO 111 HA -0.31 0.17 0.38 -0.51 4.44 4.16 2qyqA1 PRO 111 HB2 -0.20 0.06 -0.00 -0.04 2.28 2.10 2qyqA1 PRO 111 HB3 -0.88 0.08 0.06 -0.04 2.02 1.23 2qyqA1 PRO 111 HG2 0.00 -0.13 -0.51 -0.04 2.03 1.36 2qyqA1 PRO 111 HG3 -0.03 0.08 -0.48 -0.04 2.03 1.56 2qyqA1 PRO 111 HD2 -0.06 0.10 -0.41 -0.04 3.68 3.27 2qyqA1 PRO 111 HD3 -0.07 0.03 -0.23 -0.04 3.65 3.34 2qyqA1 PRO 112 HA 0.07 0.00 0.51 -0.51 4.44 4.51 2qyqA1 PRO 112 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 2qyqA1 PRO 112 HB3 -0.06 -0.00 0.14 -0.04 2.02 2.05 2qyqA1 PRO 112 HG2 0.12 0.01 0.15 -0.04 2.03 2.28 2qyqA1 PRO 112 HG3 0.11 0.06 0.13 -0.04 2.03 2.28 2qyqA1 PRO 112 HD2 0.29 0.29 0.30 -0.04 3.68 4.53 2qyqA1 PRO 112 HD3 0.16 0.14 0.27 -0.04 3.65 4.18 2qyqA1 LYS 113 H -0.21 0.10 0.17 -0.55 8.42 7.93 2qyqA1 LYS 113 HA -0.26 -0.04 0.55 -0.75 4.32 3.81 2qyqA1 LYS 113 HB2 -1.34 0.02 0.16 -0.04 1.87 0.67 2qyqA1 LYS 113 HB3 -0.53 0.04 0.08 -0.04 1.79 1.34 2qyqA1 LYS 113 HG2 -0.55 0.02 -0.01 -0.04 1.46 0.88 2qyqA1 LYS 113 HG3 -1.15 -0.04 0.08 -0.04 1.46 0.31 2qyqA1 LYS 113 HD2 -1.92 0.00 0.01 -0.04 1.69 -0.26 2qyqA1 LYS 113 HD3 -0.70 0.02 -0.00 -0.04 1.68 0.96 2qyqA1 LYS 113 HE2 -0.47 0.01 -0.01 -0.04 2.99 2.48 2qyqA1 LYS 113 HE3 -1.00 -0.02 -0.02 -0.04 2.99 1.91 2qyqA1 GLY 114 H -0.07 0.06 0.21 -0.55 8.43 8.08 2qyqA1 GLY 114 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.78 2qyqA1 GLY 114 HA3 -0.08 0.17 0.52 -0.51 4.01 4.11 2qyqA1 THR 115 H 0.05 0.38 -0.22 -0.55 8.28 7.94 2qyqA1 THR 115 HA 0.04 0.15 0.73 -0.75 4.39 4.55 2qyqA1 THR 115 HB 0.12 -0.10 0.27 -0.04 4.32 4.58 2qyqA1 THR 115 HG23 0.07 0.02 -0.14 -0.04 1.22 1.13 2qyqA1 GLY 116 H 0.08 -0.08 -0.11 -0.55 8.43 7.77 2qyqA1 GLY 116 HA2 0.08 -0.04 0.30 -0.51 4.01 3.84 2qyqA1 GLY 116 HA3 0.06 0.09 0.40 -0.51 4.01 4.05 2qyqA1 LEU 117 H 0.07 0.09 0.14 -0.55 8.37 8.13 2qyqA1 LEU 117 HA 0.13 0.13 0.22 -0.75 4.35 4.08 2qyqA1 LEU 117 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 2qyqA1 LEU 117 HB3 0.06 0.06 -0.11 -0.04 1.64 1.62 2qyqA1 LEU 117 HG 0.06 -0.08 -0.01 -0.04 1.64 1.57 2qyqA1 LEU 117 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2qyqA1 LEU 117 HD23 0.08 -0.00 -0.25 -0.04 0.89 0.68 2qyqA1 HIS 118 H 0.23 0.59 0.39 -0.55 8.41 9.07 2qyqA1 HIS 118 HA -0.12 0.12 0.89 -0.75 4.63 4.77 2qyqA1 HIS 118 HB2 -0.11 -0.02 0.11 -0.04 3.26 3.20 2qyqA1 HIS 118 HB3 -0.52 -0.02 -0.04 -0.04 3.20 2.58 2qyqA1 HIS 118 HD2 0.03 0.10 -0.30 -0.04 6.97 6.76 2qyqA1 HIS 118 HE1 0.03 -0.10 0.04 -0.04 7.75 7.68 2qyqA1 ARG 119 H -0.21 0.13 0.13 -0.55 8.46 7.96 2qyqA1 ARG 119 HA -0.18 0.14 0.83 -0.75 4.34 4.38 2qyqA1 ARG 119 HB2 -0.20 -0.05 0.17 -0.04 1.90 1.78 2qyqA1 ARG 119 HB3 -0.20 0.02 -0.04 -0.04 1.80 1.53 2qyqA1 ARG 119 HG2 -0.13 -0.03 -0.03 -0.04 1.67 1.45 2qyqA1 ARG 119 HG3 -0.12 -0.05 -0.04 -0.04 1.67 1.43 2qyqA1 ARG 119 HD2 -0.18 0.03 -0.01 -0.04 3.22 3.02 2qyqA1 ARG 119 HD3 -0.12 0.05 0.04 -0.04 3.22 3.15 2qyqA1 TYR 120 H -0.28 0.88 0.38 -0.55 8.29 8.71 2qyqA1 TYR 120 HA -0.31 0.20 0.87 -0.75 4.56 4.56 2qyqA1 TYR 120 HB2 -1.81 -0.00 0.13 -0.04 3.06 1.34 2qyqA1 TYR 120 HB3 -0.75 -0.02 -0.06 -0.04 2.98 2.10 2qyqA1 TYR 120 HD2 -0.50 0.07 -0.15 -0.04 7.15 6.52 2qyqA1 TYR 120 HE2 -0.27 0.04 -0.06 -0.04 6.85 6.51 2qyqA1 VAL 121 H -0.14 0.77 0.34 -0.55 8.24 8.66 2qyqA1 VAL 121 HA 0.03 0.18 1.04 -0.75 4.13 4.63 2qyqA1 VAL 121 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 2qyqA1 VAL 121 HG13 0.14 0.01 -0.10 -0.04 0.97 0.98 2qyqA1 VAL 121 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.67 2qyqA1 TRP 122 H 0.36 0.57 0.40 -0.55 7.97 8.75 2qyqA1 TRP 122 HA 0.18 0.33 1.00 -0.75 4.62 5.37 2qyqA1 TRP 122 HB2 0.17 -0.08 0.11 -0.04 3.23 3.39 2qyqA1 TRP 122 HB3 0.11 -0.00 -0.05 -0.04 3.23 3.25 2qyqA1 TRP 122 HD1 0.38 -0.05 -0.14 -0.04 7.22 7.38 2qyqA1 TRP 122 HE1 0.53 -0.01 -0.13 -0.04 10.20 10.55 2qyqA1 TRP 122 HE3 0.17 0.07 -0.08 -0.04 7.59 7.71 2qyqA1 TRP 122 HZ2 0.36 0.03 -0.10 -0.04 7.44 7.69 2qyqA1 TRP 122 HZ3 0.44 -0.02 -0.24 -0.04 7.13 7.27 2qyqA1 TRP 122 HH2 0.40 0.01 -0.11 -0.04 7.19 7.44 2qyqA1 LEU 123 H 0.34 0.59 0.41 -0.55 8.37 9.16 2qyqA1 LEU 123 HA 0.03 0.23 1.06 -0.75 4.35 4.91 2qyqA1 LEU 123 HB2 0.24 -0.06 0.01 -0.04 1.64 1.79 2qyqA1 LEU 123 HB3 -0.19 0.02 -0.06 -0.04 1.64 1.38 2qyqA1 LEU 123 HG 0.25 -0.06 -0.79 -0.04 1.64 0.99 2qyqA1 LEU 123 HD13 0.29 -0.01 -0.20 -0.04 0.93 0.97 2qyqA1 LEU 123 HD23 0.23 0.02 -0.02 -0.04 0.89 1.08 2qyqA1 VAL 124 H -0.36 0.63 0.34 -0.55 8.24 8.30 2qyqA1 VAL 124 HA -0.10 0.41 1.15 -0.75 4.13 4.83 2qyqA1 VAL 124 HB -0.81 -0.11 0.00 -0.04 2.12 1.16 2qyqA1 VAL 124 HG13 -0.68 0.01 -0.21 -0.04 0.97 0.04 2qyqA1 VAL 124 HG23 -0.41 -0.01 -0.30 -0.04 0.95 0.19 2qyqA1 TYR 125 H 0.19 0.68 0.34 -0.55 8.29 8.95 2qyqA1 TYR 125 HA 0.05 0.02 0.98 -0.75 4.56 4.86 2qyqA1 TYR 125 HB2 0.12 -0.09 0.10 -0.04 3.06 3.15 2qyqA1 TYR 125 HB3 0.08 0.13 0.03 -0.04 2.98 3.18 2qyqA1 TYR 125 HD2 0.09 0.22 -0.18 -0.04 7.15 7.25 2qyqA1 TYR 125 HE2 0.11 -0.01 -0.15 -0.04 6.85 6.76 2qyqA1 GLU 126 H 0.19 0.15 0.17 -0.55 8.60 8.56 2qyqA1 GLU 126 HA 0.02 0.15 0.88 -0.75 4.29 4.58 2qyqA1 GLU 126 HB2 0.26 -0.05 0.11 -0.04 2.09 2.37 2qyqA1 GLU 126 HB3 0.11 -0.02 0.14 -0.04 1.99 2.18 2qyqA1 GLU 126 HG2 -0.02 0.14 -0.20 -0.04 2.34 2.21 2qyqA1 GLU 126 HG3 -0.15 0.00 0.09 -0.04 2.34 2.24 2qyqA1 GLN 127 H -0.18 0.68 0.40 -0.55 8.47 8.83 2qyqA1 GLN 127 HA 0.01 0.16 0.83 -0.75 4.36 4.61 2qyqA1 GLN 127 HB2 -0.06 -0.00 -0.08 -0.04 2.15 1.97 2qyqA1 GLN 127 HB3 -0.01 0.14 0.07 -0.04 2.02 2.18 2qyqA1 GLN 127 HG2 0.03 0.07 -0.09 -0.04 2.40 2.37 2qyqA1 GLN 127 HG3 0.05 -0.03 -0.22 -0.04 2.39 2.15 2qyqA1 GLN 127 HE21 0.00 -0.17 0.05 -0.04 6.97 6.81 2qyqA1 GLN 127 HE22 -0.01 0.37 -0.09 -0.04 7.69 7.92 2qyqA1 ASP 128 H -0.00 0.19 0.19 -0.55 8.40 8.23 2qyqA1 ASP 128 HA -0.02 0.13 0.75 -0.75 4.63 4.73 2qyqA1 ASP 128 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 2qyqA1 ASP 128 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.72 2qyqA1 ARG 129 H -0.01 0.14 0.10 -0.55 8.46 8.14 2qyqA1 ARG 129 HA -0.01 0.11 0.46 -0.75 4.34 4.14 2qyqA1 ARG 129 HB2 -0.00 0.04 0.11 -0.04 1.90 2.00 2qyqA1 ARG 129 HB3 -0.00 0.06 -0.17 -0.04 1.80 1.64 2qyqA1 ARG 129 HG2 0.00 -0.15 -0.09 -0.04 1.67 1.39 2qyqA1 ARG 129 HG3 0.00 0.33 -0.27 -0.04 1.67 1.69 2qyqA1 ARG 129 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 2qyqA1 ARG 129 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 2qyqA1 PRO 130 HA -0.01 -0.04 0.53 -0.51 4.44 4.42 2qyqA1 PRO 130 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.25 2qyqA1 PRO 130 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2qyqA1 PRO 130 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2qyqA1 PRO 130 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2qyqA1 PRO 130 HD2 -0.00 0.11 0.19 -0.04 3.68 3.94 2qyqA1 PRO 130 HD3 -0.00 0.13 0.13 -0.04 3.65 3.86 2qyqA1 LEU 131 H -0.03 0.02 0.21 -0.55 8.37 8.02 2qyqA1 LEU 131 HA -0.03 0.18 0.78 -0.75 4.35 4.53 2qyqA1 LEU 131 HB2 -0.13 -0.08 0.06 -0.04 1.64 1.44 2qyqA1 LEU 131 HB3 -0.31 0.02 -0.02 -0.04 1.64 1.28 2qyqA1 LEU 131 HG -0.04 -0.04 0.06 -0.04 1.64 1.57 2qyqA1 LEU 131 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.71 2qyqA1 LEU 131 HD23 0.00 0.04 -0.00 -0.04 0.89 0.90 2qyqA1 LYS 132 H -0.01 0.25 0.04 -0.55 8.42 8.15 2qyqA1 LYS 132 HA -0.01 0.13 0.68 -0.75 4.32 4.36 2qyqA1 LYS 132 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 2qyqA1 LYS 132 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2qyqA1 LYS 132 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 2qyqA1 LYS 132 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 2qyqA1 CYS 133 H -0.04 0.19 0.00 -0.55 8.50 8.11 2qyqA1 CYS 133 HA 0.03 0.12 0.48 -0.75 4.58 4.46 2qyqA1 CYS 133 HB2 -0.02 0.06 0.03 -0.04 2.97 3.01 2qyqA1 CYS 133 HB3 0.05 -0.07 -0.02 -0.04 2.97 2.89 2qyqA1 ASP 134 H 0.25 0.14 0.14 -0.55 8.40 8.38 2qyqA1 ASP 134 HA 0.08 0.23 0.78 -0.75 4.63 4.96 2qyqA1 ASP 134 HB2 0.06 0.00 0.14 -0.04 2.71 2.87 2qyqA1 ASP 134 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 2qyqA1 GLU 135 H 0.16 -0.05 -0.27 -0.55 8.60 7.89 2qyqA1 GLU 135 HA 0.13 0.07 0.33 -0.75 4.29 4.07 2qyqA1 GLU 135 HB2 0.19 -0.10 -0.02 -0.04 2.09 2.12 2qyqA1 GLU 135 HB3 0.14 0.21 -0.07 -0.04 1.99 2.23 2qyqA1 GLU 135 HG2 0.36 0.00 -0.03 -0.04 2.34 2.63 2qyqA1 GLU 135 HG3 0.23 0.05 0.00 -0.04 2.34 2.59 2qyqA1 PRO 136 HA 0.04 0.01 0.43 -0.51 4.44 4.41 2qyqA1 PRO 136 HB2 -0.01 0.07 -0.08 -0.04 2.28 2.21 2qyqA1 PRO 136 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 2qyqA1 PRO 136 HG2 0.12 0.08 0.04 -0.04 2.03 2.22 2qyqA1 PRO 136 HG3 0.23 0.01 0.06 -0.04 2.03 2.29 2qyqA1 PRO 136 HD2 0.12 0.04 0.20 -0.04 3.68 4.00 2qyqA1 PRO 136 HD3 0.11 0.13 0.19 -0.04 3.65 4.04 2qyqA1 ILE 137 H 0.01 0.05 0.15 -0.55 8.25 7.91 2qyqA1 ILE 137 HA 0.01 0.33 0.83 -0.75 4.18 4.59 2qyqA1 ILE 137 HB -0.00 -0.10 0.18 -0.04 1.89 1.92 2qyqA1 ILE 137 HG12 0.01 -0.05 0.09 -0.04 1.49 1.50 2qyqA1 ILE 137 HG13 0.01 -0.05 0.04 -0.04 1.21 1.17 2qyqA1 ILE 137 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2qyqA1 ILE 137 HD13 0.02 0.05 -0.07 -0.04 0.88 0.84 2qyqA1 LEU 138 H -0.02 0.77 0.37 -0.55 8.37 8.94 2qyqA1 LEU 138 HA -0.08 0.03 0.78 -0.75 4.35 4.33 2qyqA1 LEU 138 HB2 -0.11 -0.12 0.20 -0.04 1.64 1.57 2qyqA1 LEU 138 HB3 -0.14 0.14 0.04 -0.04 1.64 1.64 2qyqA1 LEU 138 HG -0.01 0.16 -0.07 -0.04 1.64 1.68 2qyqA1 LEU 138 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 2qyqA1 LEU 138 HD23 -0.10 -0.01 -0.25 -0.04 0.89 0.49 2qyqA1 SER 139 H -0.05 0.12 0.14 -0.55 8.46 8.12 2qyqA1 SER 139 HA -0.00 0.12 0.75 -0.75 4.49 4.61 2qyqA1 SER 139 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 2qyqA1 SER 139 HB3 -0.02 0.08 0.08 -0.04 3.93 4.04 2qyqA1 ASN 140 H 0.01 0.11 0.08 -0.55 8.53 8.18 2qyqA1 ASN 140 HA -0.02 0.32 0.67 -0.75 4.76 4.97 2qyqA1 ASN 140 HB2 0.02 0.08 0.07 -0.04 2.88 3.00 2qyqA1 ASN 140 HB3 0.03 0.01 -0.36 -0.04 2.79 2.43 2qyqA1 ASN 140 HD21 0.06 -0.10 0.02 -0.04 7.03 6.97 2qyqA1 ASN 140 HD22 0.09 0.32 0.07 -0.04 7.74 8.18 2qyqA1 ARG 141 H -0.01 -0.03 -0.31 -0.55 8.46 7.57 2qyqA1 ARG 141 HA 0.00 0.33 0.78 -0.75 4.34 4.69 2qyqA1 ARG 141 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.88 2qyqA1 ARG 141 HB3 0.00 -0.08 0.21 -0.04 1.80 1.89 2qyqA1 ARG 141 HG2 0.01 0.06 0.03 -0.04 1.67 1.72 2qyqA1 ARG 141 HG3 0.01 -0.10 -0.08 -0.04 1.67 1.45 2qyqA1 ARG 141 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2qyqA1 ARG 141 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2qyqA1 SER 142 H -0.01 0.32 -0.25 -0.55 8.46 7.96 2qyqA1 SER 142 HA 0.01 0.45 0.68 -0.75 4.49 4.88 2qyqA1 SER 142 HB2 -0.01 0.19 -0.09 -0.04 3.95 4.00 2qyqA1 SER 142 HB3 -0.04 -0.04 -0.09 -0.04 3.93 3.72 2qyqA1 GLY 143 H 0.05 0.21 0.19 -0.55 8.43 8.33 2qyqA1 GLY 143 HA2 0.19 0.21 0.62 -0.51 4.01 4.53 2qyqA1 GLY 143 HA3 0.22 -0.01 0.31 -0.51 4.01 4.02 2qyqA1 ASP 144 H 0.01 0.03 -0.11 -0.55 8.40 7.78 2qyqA1 ASP 144 HA 0.09 -0.03 0.35 -0.75 4.63 4.28 2qyqA1 ASP 144 HB2 -0.07 0.04 0.03 -0.04 2.71 2.66 2qyqA1 ASP 144 HB3 0.12 0.03 -0.03 -0.04 2.70 2.78 2qyqA1 HIS 145 H 0.12 0.08 0.21 -0.55 8.41 8.27 2qyqA1 HIS 145 HA -0.04 0.02 0.32 -0.75 4.63 4.17 2qyqA1 HIS 145 HB2 -0.05 0.21 -0.12 -0.04 3.26 3.26 2qyqA1 HIS 145 HB3 -0.01 0.01 0.13 -0.04 3.20 3.30 2qyqA1 HIS 145 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 2qyqA1 HIS 145 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2qyqA1 ARG 146 H -0.24 0.15 -0.18 -0.55 8.46 7.63 2qyqA1 ARG 146 HA -0.33 0.15 0.60 -0.75 4.34 4.01 2qyqA1 ARG 146 HB2 -1.45 0.04 0.08 -0.04 1.90 0.52 2qyqA1 ARG 146 HB3 -2.67 -0.07 -0.01 -0.04 1.80 -0.99 2qyqA1 ARG 146 HG2 -0.50 0.12 -0.31 -0.04 1.67 0.94 2qyqA1 ARG 146 HG3 -0.75 -0.05 -0.04 -0.04 1.67 0.79 2qyqA1 ARG 146 HD2 -1.36 0.04 0.02 -0.04 3.22 1.88 2qyqA1 ARG 146 HD3 -1.10 -0.06 -0.00 -0.04 3.22 2.01 2qyqA1 GLY 147 H -0.28 -0.04 0.09 -0.55 8.43 7.65 2qyqA1 GLY 147 HA2 0.04 0.18 0.69 -0.51 4.01 4.42 2qyqA1 GLY 147 HA3 0.10 -0.04 0.32 -0.51 4.01 3.88 2qyqA1 LYS 148 H 0.19 0.58 -0.04 -0.55 8.42 8.60 2qyqA1 LYS 148 HA 0.10 0.35 0.15 -0.75 4.32 4.17 2qyqA1 LYS 148 HB2 0.06 0.09 -0.08 -0.04 1.87 1.89 2qyqA1 LYS 148 HB3 0.05 -0.06 0.15 -0.04 1.79 1.89 2qyqA1 LYS 148 HG2 0.20 -0.14 -0.23 -0.04 1.46 1.25 2qyqA1 LYS 148 HG3 0.11 -0.07 -0.05 -0.04 1.46 1.41 2qyqA1 LYS 148 HD2 0.18 -0.02 -0.09 -0.04 1.69 1.72 2qyqA1 LYS 148 HD3 0.13 0.02 0.10 -0.04 1.68 1.89 2qyqA1 LYS 148 HE2 0.04 -0.15 0.04 -0.04 2.99 2.88 2qyqA1 LYS 148 HE3 0.05 0.06 0.08 -0.04 2.99 3.14 2qyqA1 PHE 149 H 0.19 0.46 -0.24 -0.55 8.34 8.20 2qyqA1 PHE 149 HA -0.11 0.05 0.63 -0.75 4.62 4.43 2qyqA1 PHE 149 HB2 -0.24 0.24 0.02 -0.04 3.15 3.12 2qyqA1 PHE 149 HB3 -0.06 -0.10 -0.04 -0.04 3.06 2.82 2qyqA1 PHE 149 HD2 -0.30 0.01 -0.13 -0.04 7.28 6.82 2qyqA1 PHE 149 HE2 -0.24 -0.03 -0.07 -0.04 7.38 7.01 2qyqA1 PHE 149 HZ -0.71 -0.02 -0.07 -0.04 7.32 6.48 2qyqA1 LYS 150 H -0.78 0.21 0.04 -0.55 8.42 7.33 2qyqA1 LYS 150 HA -0.05 0.19 0.75 -0.75 4.32 4.46 2qyqA1 LYS 150 HB2 -0.17 -0.08 0.18 -0.04 1.87 1.76 2qyqA1 LYS 150 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 2qyqA1 LYS 150 HG2 -0.08 0.11 -0.41 -0.04 1.46 1.03 2qyqA1 LYS 150 HG3 -0.06 -0.02 -0.04 -0.04 1.46 1.30 2qyqA1 LYS 150 HD2 0.01 0.14 -0.04 -0.04 1.69 1.75 2qyqA1 LYS 150 HD3 -0.00 0.08 -0.09 -0.04 1.68 1.63 2qyqA1 LYS 150 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 2qyqA1 LYS 150 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 2qyqA1 VAL 151 H 0.09 0.26 0.00 -0.55 8.24 8.04 2qyqA1 VAL 151 HA 0.04 0.05 0.25 -0.75 4.13 3.71 2qyqA1 VAL 151 HB 0.37 0.02 0.00 -0.04 2.12 2.47 2qyqA1 VAL 151 HG13 0.22 0.04 -0.11 -0.04 0.97 1.08 2qyqA1 VAL 151 HG23 0.33 0.01 -0.09 -0.04 0.95 1.16 2qyqA1 ALA 152 H 0.05 0.23 -0.16 -0.55 8.40 7.98 2qyqA1 ALA 152 HA 0.06 0.05 0.46 -0.75 4.34 4.15 2qyqA1 ALA 152 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 2qyqA1 SER 153 H -0.08 0.19 -0.24 -0.55 8.46 7.78 2qyqA1 SER 153 HA -0.08 0.07 0.49 -0.75 4.49 4.21 2qyqA1 SER 153 HB2 -0.17 0.10 0.15 -0.04 3.95 3.99 2qyqA1 SER 153 HB3 -0.11 -0.00 0.04 -0.04 3.93 3.81 2qyqA1 PHE 154 H -0.09 0.48 -0.05 -0.55 8.34 8.13 2qyqA1 PHE 154 HA -0.10 0.04 0.37 -0.75 4.62 4.18 2qyqA1 PHE 154 HB2 -0.35 -0.01 0.04 -0.04 3.15 2.80 2qyqA1 PHE 154 HB3 -0.10 0.07 0.13 -0.04 3.06 3.12 2qyqA1 PHE 154 HD2 0.09 0.03 -0.12 -0.04 7.28 7.24 2qyqA1 PHE 154 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 2qyqA1 PHE 154 HZ -0.13 -0.03 -0.09 -0.04 7.32 7.02 2qyqA1 ARG 155 H 0.01 0.54 -0.09 -0.55 8.46 8.37 2qyqA1 ARG 155 HA -0.21 0.01 0.26 -0.75 4.34 3.64 2qyqA1 ARG 155 HB2 -0.64 -0.01 -0.02 -0.04 1.90 1.19 2qyqA1 ARG 155 HB3 -0.74 -0.04 0.02 -0.04 1.80 1.00 2qyqA1 ARG 155 HG2 -0.28 -0.07 -0.07 -0.04 1.67 1.22 2qyqA1 ARG 155 HG3 -0.12 0.03 0.13 -0.04 1.67 1.68 2qyqA1 ARG 155 HD2 -0.07 0.10 -0.32 -0.04 3.22 2.89 2qyqA1 ARG 155 HD3 -0.09 0.12 -0.31 -0.04 3.22 2.90 2qyqA1 LYS 156 H -0.10 0.46 -0.19 -0.55 8.42 8.03 2qyqA1 LYS 156 HA -0.09 0.09 0.50 -0.75 4.32 4.07 2qyqA1 LYS 156 HB2 -0.08 0.06 0.15 -0.04 1.87 1.96 2qyqA1 LYS 156 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.65 2qyqA1 LYS 156 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 2qyqA1 LYS 156 HG3 -0.03 0.04 0.08 -0.04 1.46 1.51 2qyqA1 LYS 156 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.58 2qyqA1 LYS 156 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2qyqA1 LYS 156 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2qyqA1 LYS 156 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2qyqA1 LYS 157 H -0.22 0.61 -0.19 -0.55 8.42 8.06 2qyqA1 LYS 157 HA -0.28 -0.02 0.52 -0.75 4.32 3.79 2qyqA1 LYS 157 HB2 -0.29 0.00 0.14 -0.04 1.87 1.68 2qyqA1 LYS 157 HB3 -0.50 0.16 0.21 -0.04 1.79 1.62 2qyqA1 LYS 157 HG2 -1.25 -0.01 -0.20 -0.04 1.46 -0.04 2qyqA1 LYS 157 HG3 -0.44 -0.04 0.05 -0.04 1.46 0.99 2qyqA1 LYS 157 HD2 -0.22 -0.00 -0.00 -0.04 1.69 1.43 2qyqA1 LYS 157 HD3 -0.31 -0.01 -0.00 -0.04 1.68 1.31 2qyqA1 LYS 157 HE2 -0.36 -0.03 -0.01 -0.04 2.99 2.54 2qyqA1 LYS 157 HE3 -0.19 0.00 -0.00 -0.04 2.99 2.76 2qyqA1 TYR 158 H -0.30 0.41 -0.27 -0.55 8.29 7.58 2qyqA1 TYR 158 HA -0.15 0.11 0.65 -0.75 4.56 4.41 2qyqA1 TYR 158 HB2 -0.35 0.06 0.10 -0.04 3.06 2.82 2qyqA1 TYR 158 HB3 -0.17 -0.07 0.14 -0.04 2.98 2.84 2qyqA1 TYR 158 HD2 -0.69 0.13 0.00 -0.04 7.15 6.55 2qyqA1 TYR 158 HE2 -0.27 0.05 -0.02 -0.04 6.85 6.56 2qyqA1 GLU 159 H -0.13 0.42 -0.57 -0.55 8.60 7.78 2qyqA1 GLU 159 HA -0.05 0.07 0.31 -0.75 4.29 3.86 2qyqA1 GLU 159 HB2 -0.02 0.07 -0.05 -0.04 2.09 2.05 2qyqA1 GLU 159 HB3 -0.02 -0.09 0.16 -0.04 1.99 2.00 2qyqA1 GLU 159 HG2 -0.07 0.07 0.02 -0.04 2.34 2.32 2qyqA1 GLU 159 HG3 -0.07 0.05 -0.20 -0.04 2.34 2.07 2qyqA1 LEU 160 H -0.06 0.52 -0.12 -0.55 8.37 8.16 2qyqA1 LEU 160 HA 0.03 0.08 0.71 -0.75 4.35 4.41 2qyqA1 LEU 160 HB2 -0.13 -0.09 -0.03 -0.04 1.64 1.35 2qyqA1 LEU 160 HB3 0.09 -0.02 0.04 -0.04 1.64 1.70 2qyqA1 LEU 160 HG -0.02 0.08 -0.17 -0.04 1.64 1.49 2qyqA1 LEU 160 HD13 -0.02 -0.06 -0.05 -0.04 0.93 0.77 2qyqA1 LEU 160 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 2qyqA1 ARG 161 H 0.09 0.11 0.14 -0.55 8.46 8.24 2qyqA1 ARG 161 HA 0.05 0.10 0.52 -0.75 4.34 4.26 2qyqA1 ARG 161 HB2 0.06 0.04 0.11 -0.04 1.90 2.07 2qyqA1 ARG 161 HB3 0.04 -0.12 0.18 -0.04 1.80 1.86 2qyqA1 ARG 161 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2qyqA1 ARG 161 HG3 0.03 0.06 -0.02 -0.04 1.67 1.70 2qyqA1 ARG 161 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 2qyqA1 ARG 161 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2qyqA1 ALA 162 H 0.05 0.04 0.10 -0.55 8.40 8.04 2qyqA1 ALA 162 HA 0.14 0.05 0.36 -0.75 4.34 4.14 2qyqA1 ALA 162 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2qyqA1 PRO 163 HA -0.40 0.06 0.56 -0.51 4.44 4.15 2qyqA1 PRO 163 HB2 -0.37 -0.03 -0.04 -0.04 2.28 1.79 2qyqA1 PRO 163 HB3 -0.70 -0.02 0.11 -0.04 2.02 1.37 2qyqA1 PRO 163 HG2 -0.29 0.19 -0.07 -0.04 2.03 1.81 2qyqA1 PRO 163 HG3 -0.12 -0.02 -0.01 -0.04 2.03 1.83 2qyqA1 PRO 163 HD2 -0.04 0.10 0.08 -0.04 3.68 3.77 2qyqA1 PRO 163 HD3 0.20 0.08 0.11 -0.04 3.65 4.00 2qyqA1 VAL 164 H -0.20 0.32 0.41 -0.55 8.24 8.23 2qyqA1 VAL 164 HA -0.10 0.08 0.84 -0.75 4.13 4.21 2qyqA1 VAL 164 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 2qyqA1 VAL 164 HG13 -0.12 0.02 -0.24 -0.04 0.97 0.59 2qyqA1 VAL 164 HG23 0.24 0.00 0.02 -0.04 0.95 1.18 2qyqA1 ALA 165 H -0.40 0.37 0.16 -0.55 8.40 7.98 2qyqA1 ALA 165 HA -0.19 0.39 0.71 -0.75 4.34 4.50 2qyqA1 ALA 165 HB3 -0.71 -0.01 -0.21 -0.04 1.41 0.44 2qyqA1 GLY 166 H -0.05 0.48 0.33 -0.55 8.43 8.65 2qyqA1 GLY 166 HA2 0.10 0.01 0.20 -0.51 4.01 3.82 2qyqA1 GLY 166 HA3 0.11 0.16 0.74 -0.51 4.01 4.51 2qyqA1 THR 167 H 0.41 0.67 0.46 -0.55 8.28 9.27 2qyqA1 THR 167 HA 0.43 0.05 0.50 -0.75 4.39 4.61 2qyqA1 THR 167 HB 0.21 0.07 -0.05 -0.04 4.32 4.51 2qyqA1 THR 167 HG23 0.28 0.01 -0.15 -0.04 1.22 1.32 2qyqA1 CYS 168 H 0.21 0.21 0.26 -0.55 8.50 8.63 2qyqA1 CYS 168 HA 0.12 0.40 1.03 -0.75 4.58 5.38 2qyqA1 CYS 168 HB2 -0.18 0.08 -0.09 -0.04 2.97 2.74 2qyqA1 CYS 168 HB3 -0.07 -0.15 0.07 -0.04 2.97 2.78 2qyqA1 TYR 169 H 0.06 0.53 0.35 -0.55 8.29 8.68 2qyqA1 TYR 169 HA 0.11 0.13 0.60 -0.75 4.56 4.66 2qyqA1 TYR 169 HB2 0.11 0.20 0.16 -0.04 3.06 3.48 2qyqA1 TYR 169 HB3 0.21 -0.09 0.06 -0.04 2.98 3.12 2qyqA1 TYR 169 HD2 0.27 0.04 -0.18 -0.04 7.15 7.25 2qyqA1 TYR 169 HE2 -0.09 -0.01 -0.20 -0.04 6.85 6.51 2qyqA1 GLN 170 H 0.19 0.60 0.00 -0.55 8.47 8.72 2qyqA1 GLN 170 HA 0.09 0.34 1.14 -0.75 4.36 5.18 2qyqA1 GLN 170 HB2 0.08 0.03 -0.02 -0.04 2.15 2.20 2qyqA1 GLN 170 HB3 0.08 -0.07 -0.04 -0.04 2.02 1.94 2qyqA1 GLN 170 HG2 -0.02 0.04 -0.16 -0.04 2.40 2.22 2qyqA1 GLN 170 HG3 0.02 -0.12 -0.30 -0.04 2.39 1.95 2qyqA1 GLN 170 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 2qyqA1 GLN 170 HE22 0.04 0.59 0.08 -0.04 7.69 8.35 2qyqA1 ALA 171 H 0.25 0.48 0.32 -0.55 8.40 8.90 2qyqA1 ALA 171 HA 0.11 0.22 0.86 -0.75 4.34 4.78 2qyqA1 ALA 171 HB3 0.07 -0.01 -0.19 -0.04 1.41 1.23 2qyqA1 GLU 172 H 0.07 0.20 0.17 -0.55 8.60 8.50 2qyqA1 GLU 172 HA 0.08 0.33 0.74 -0.75 4.29 4.68 2qyqA1 GLU 172 HB2 0.13 -0.12 0.06 -0.04 2.09 2.13 2qyqA1 GLU 172 HB3 0.10 -0.04 -0.37 -0.04 1.99 1.64 2qyqA1 GLU 172 HG2 0.08 -0.03 -0.02 -0.04 2.34 2.33 2qyqA1 GLU 172 HG3 0.11 0.15 -0.14 -0.04 2.34 2.42 2qyqA1 TRP 173 H 0.26 0.07 0.08 -0.55 7.97 7.84 2qyqA1 TRP 173 HA -0.02 0.12 0.21 -0.75 4.62 4.18 2qyqA1 TRP 173 HB2 -0.03 0.16 -0.12 -0.04 3.23 3.20 2qyqA1 TRP 173 HB3 -0.02 -0.12 0.12 -0.04 3.23 3.17 2qyqA1 TRP 173 HD1 -0.07 0.24 0.03 -0.04 7.22 7.38 2qyqA1 TRP 173 HE1 -0.10 -0.01 -0.01 -0.04 10.20 10.04 2qyqA1 TRP 173 HE3 -0.01 -0.01 -0.27 -0.04 7.59 7.25 2qyqA1 TRP 173 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.33 2qyqA1 TRP 173 HZ3 -0.01 -0.01 -0.11 -0.04 7.13 6.96 2qyqA1 TRP 173 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.06 2qyqA1 ASP 174 H -0.67 0.16 0.26 -0.55 8.40 7.60 2qyqA1 ASP 174 HA -0.50 0.17 -0.03 -0.75 4.63 3.51 2qyqA1 ASP 174 HB2 -0.21 -0.04 0.28 -0.04 2.71 2.70 2qyqA1 ASP 174 HB3 -0.14 0.24 0.31 -0.04 2.70 3.07 2qyqA1 ASP 175 H -0.42 0.19 0.16 -0.55 8.40 7.78 2qyqA1 ASP 175 HA -0.73 0.16 0.31 -0.75 4.63 3.61 2qyqA1 ASP 175 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 2qyqA1 ASP 175 HB3 -0.08 0.02 0.09 -0.04 2.70 2.69 2qyqA1 TYR 176 H -0.21 -0.03 -0.21 -0.55 8.29 7.28 2qyqA1 TYR 176 HA -0.14 0.18 0.81 -0.75 4.56 4.65 2qyqA1 TYR 176 HB2 -0.14 0.01 0.05 -0.04 3.06 2.94 2qyqA1 TYR 176 HB3 -0.21 -0.12 -0.08 -0.04 2.98 2.54 2qyqA1 TYR 176 HD2 -0.11 -0.01 -0.17 -0.04 7.15 6.82 2qyqA1 TYR 176 HE2 -0.05 0.07 -0.10 -0.04 6.85 6.73 2qyqA1 VAL 177 H -0.55 0.37 -0.11 -0.55 8.24 7.40 2qyqA1 VAL 177 HA -0.28 0.08 0.16 -0.75 4.13 3.34 2qyqA1 VAL 177 HB -0.66 0.11 0.14 -0.04 2.12 1.66 2qyqA1 VAL 177 HG13 0.24 0.04 -0.23 -0.04 0.97 0.98 2qyqA1 VAL 177 HG23 -0.26 0.01 0.02 -0.04 0.95 0.68 2qyqA1 PRO 178 HA 0.06 0.07 0.55 -0.51 4.44 4.62 2qyqA1 PRO 178 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 2qyqA1 PRO 178 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 2qyqA1 PRO 178 HG2 0.21 0.05 0.03 -0.04 2.03 2.29 2qyqA1 PRO 178 HG3 0.40 0.02 0.03 -0.04 2.03 2.44 2qyqA1 PRO 178 HD2 -0.24 0.12 -0.39 -0.04 3.68 3.13 2qyqA1 PRO 178 HD3 -0.21 0.16 0.09 -0.04 3.65 3.65 2qyqA1 LYS 179 H -0.20 0.27 -0.24 -0.55 8.42 7.70 2qyqA1 LYS 179 HA -0.08 0.03 0.48 -0.75 4.32 3.99 2qyqA1 LYS 179 HB2 -0.42 0.14 0.09 -0.04 1.87 1.63 2qyqA1 LYS 179 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.65 2qyqA1 LEU 180 H -0.55 0.35 -0.20 -0.55 8.37 7.42 2qyqA1 LEU 180 HA -0.25 0.06 0.49 -0.75 4.35 3.90 2qyqA1 LEU 180 HB2 -0.69 -0.04 -0.02 -0.04 1.64 0.85 2qyqA1 LEU 180 HB3 -0.26 0.11 0.10 -0.04 1.64 1.55 2qyqA1 LEU 180 HG -0.30 0.01 -0.25 -0.04 1.64 1.06 2qyqA1 LEU 180 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2qyqA1 LEU 180 HD23 -0.00 0.03 -0.38 -0.04 0.89 0.49 2qyqA1 TYR 181 H 0.08 0.49 -0.08 -0.55 8.29 8.23 2qyqA1 TYR 181 HA -0.07 0.03 0.32 -0.75 4.56 4.09 2qyqA1 TYR 181 HB2 -0.05 0.04 0.15 -0.04 3.06 3.16 2qyqA1 TYR 181 HB3 -0.03 -0.02 0.00 -0.04 2.98 2.89 2qyqA1 TYR 181 HD2 -0.07 0.10 -0.01 -0.04 7.15 7.13 2qyqA1 TYR 181 HE2 -0.08 0.05 -0.05 -0.04 6.85 6.73 2qyqA1 GLU 182 H 0.02 0.47 -0.18 -0.55 8.60 8.37 2qyqA1 GLU 182 HA 0.02 0.01 0.45 -0.75 4.29 4.03 2qyqA1 GLU 182 HB2 -0.02 0.07 0.14 -0.04 2.09 2.24 2qyqA1 GLU 182 HB3 -0.00 -0.03 -0.04 -0.04 1.99 1.88 2qyqA1 GLU 182 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2qyqA1 GLU 182 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2qyqA1 GLN 183 H -0.05 0.47 -0.18 -0.55 8.47 8.16 2qyqA1 GLN 183 HA -0.00 -0.04 0.51 -0.75 4.36 4.06 2qyqA1 GLN 183 HB2 -0.02 -0.03 0.18 -0.04 2.15 2.24 2qyqA1 GLN 183 HB3 -0.04 0.19 0.19 -0.04 2.02 2.32 2qyqA1 GLN 183 HG2 0.00 0.10 -0.01 -0.04 2.40 2.46 2qyqA1 GLN 183 HG3 0.01 -0.12 0.08 -0.04 2.39 2.32 2qyqA1 GLN 183 HE21 0.05 -0.05 0.09 -0.04 6.97 7.02 2qyqA1 GLN 183 HE22 0.02 0.69 0.14 -0.04 7.69 8.50 2qyqA1 LEU 184 H -0.05 0.42 -0.29 -0.55 8.37 7.90 2qyqA1 LEU 184 HA -0.01 0.02 -0.01 -0.75 4.35 3.60 2qyqA1 LEU 184 HB2 -0.11 0.10 0.01 -0.04 1.64 1.60 2qyqA1 LEU 184 HB3 -0.02 -0.17 -0.09 -0.04 1.64 1.32 2qyqA1 LEU 184 HG -0.12 0.13 -0.10 -0.04 1.64 1.51 2qyqA1 LEU 184 HD13 -0.35 -0.03 -0.16 -0.04 0.93 0.35 2qyqA1 LEU 184 HD23 0.05 0.01 -0.31 -0.04 0.89 0.59 2qyqA1 SER 185 H 0.01 0.30 -0.45 -0.55 8.46 7.77 2qyqA1 SER 185 HA 0.02 0.09 0.82 -0.75 4.49 4.67 2qyqA1 SER 185 HB2 0.03 -0.09 0.17 -0.04 3.95 4.02 2qyqA1 SER 185 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 2qyqA1 GLY 186 H 0.01 0.35 -0.32 -0.55 8.43 7.93 2qyqA1 GLY 186 HA2 0.01 0.08 0.29 -0.51 4.01 3.87 2qyqA1 GLY 186 HA3 0.01 0.01 0.26 -0.51 4.01 3.78