============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 21 1.000 32.786 15.889 24.780 -99.200 -91.000 TYR 26 0.840 37.353 18.042 25.477 -99.200 -91.000 TYR 42 0.840 24.140 22.391 17.760 -99.200 -91.000 TYR 46 0.840 19.706 30.366 19.490 -99.200 -91.000 PHE 49 1.000 23.746 23.001 25.233 -99.200 -91.000 PHE 56 1.000 34.523 18.827 30.528 -99.200 -91.000 PHE 57 1.000 34.694 23.906 31.159 -99.200 -91.000 HIS 67 0.900 29.885 14.644 41.894 -99.200 -91.000 PHE 68 1.000 26.398 22.845 47.333 -99.200 -91.000 HIS 69 0.900 21.333 20.459 45.806 -99.200 -91.000 TYR 72 0.840 22.302 20.849 52.152 -99.200 -91.000 PHE 90 1.000 32.891 18.115 52.559 -99.200 -91.000 PHE 94 1.000 36.256 16.504 48.310 -99.200 -91.000 PHE 98 1.000 37.189 14.929 43.633 -99.200 -91.000 PHE 106 1.000 32.782 13.447 33.451 -99.200 -91.000 TYR 111 0.840 44.856 17.492 35.752 -99.200 -91.000 TYR 115 0.840 50.336 24.581 26.895 -99.200 -91.000 HIS 120 0.900 35.551 28.028 25.833 -99.200 -91.000 TRP 124 1.040 32.252 25.361 34.884 -99.200 -91.000 TRP6 124 1.020 33.247 24.016 36.556 -99.200 -91.000 PHE 132 1.000 34.293 24.888 41.908 -99.200 -91.000 TYR 134 0.840 35.507 26.272 48.196 -99.200 -91.000 PHE 140 1.000 28.030 21.410 58.539 -99.200 -91.000 PHE 141 1.000 35.874 23.998 58.882 -99.200 -91.000 TYR 148 0.840 42.904 28.696 63.356 -99.200 -91.000 PHE 160 1.000 38.240 17.261 56.164 -99.200 -91.000 TYR 168 0.840 46.416 9.784 48.118 -99.200 -91.000 HIS 169 0.900 41.007 14.261 40.351 -99.200 -91.000 HIS 170 0.900 48.839 16.407 39.710 -99.200 -91.000 HIS 188 0.900 43.836 9.980 52.326 -99.200 -91.000 PHE 191 1.000 47.442 9.461 57.804 -99.200 -91.000 PHE 196 1.000 41.037 20.489 59.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qcoA1 THR 6 HA -0.00 0.04 0.25 -0.75 4.39 3.92 2qcoA1 THR 6 HB -0.00 -0.09 0.08 -0.04 4.32 4.27 2qcoA1 THR 6 HG23 -0.00 -0.06 -0.00 -0.04 1.22 1.11 2qcoA1 PRO 7 HA -0.01 0.14 0.52 -0.51 4.44 4.58 2qcoA1 PRO 7 HB2 -0.01 0.01 0.04 -0.04 2.28 2.29 2qcoA1 PRO 7 HB3 -0.01 0.07 0.09 -0.04 2.02 2.14 2qcoA1 PRO 7 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2qcoA1 PRO 7 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2qcoA1 PRO 7 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 2qcoA1 PRO 7 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 2qcoA1 SER 8 H -0.01 0.19 -0.04 -0.55 8.46 8.05 2qcoA1 SER 8 HA -0.01 0.09 0.43 -0.75 4.49 4.25 2qcoA1 SER 8 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2qcoA1 SER 8 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2qcoA1 GLN 9 H -0.01 0.15 -0.33 -0.55 8.47 7.73 2qcoA1 GLN 9 HA -0.00 0.06 0.56 -0.75 4.36 4.22 2qcoA1 GLN 9 HB2 -0.00 0.22 0.06 -0.04 2.15 2.39 2qcoA1 GLN 9 HB3 -0.00 0.02 0.02 -0.04 2.02 2.01 2qcoA1 GLN 9 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.37 2qcoA1 GLN 9 HG3 -0.00 -0.09 -0.00 -0.04 2.39 2.25 2qcoA1 GLN 9 HE21 -0.00 0.02 0.00 -0.04 6.97 6.96 2qcoA1 GLN 9 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2qcoA1 LYS 10 H -0.01 0.32 -0.26 -0.55 8.42 7.91 2qcoA1 LYS 10 HA -0.01 0.06 0.53 -0.75 4.32 4.15 2qcoA1 LYS 10 HB2 -0.01 0.09 0.21 -0.04 1.87 2.13 2qcoA1 LYS 10 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2qcoA1 LYS 10 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 2qcoA1 LYS 10 HG3 -0.00 0.20 0.05 -0.04 1.46 1.67 2qcoA1 LYS 10 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2qcoA1 LYS 10 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 2qcoA1 LYS 10 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2qcoA1 LYS 10 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2qcoA1 VAL 11 H -0.02 0.37 -0.16 -0.55 8.24 7.89 2qcoA1 VAL 11 HA -0.04 0.10 0.55 -0.75 4.13 3.99 2qcoA1 VAL 11 HB -0.02 0.07 0.15 -0.04 2.12 2.28 2qcoA1 VAL 11 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 2qcoA1 VAL 11 HG23 -0.02 0.09 0.02 -0.04 0.95 1.00 2qcoA1 LEU 12 H -0.02 0.44 -0.09 -0.55 8.37 8.15 2qcoA1 LEU 12 HA -0.01 0.03 0.44 -0.75 4.35 4.05 2qcoA1 LEU 12 HB2 -0.00 0.08 0.20 -0.04 1.64 1.87 2qcoA1 LEU 12 HB3 0.00 -0.02 0.01 -0.04 1.64 1.60 2qcoA1 LEU 12 HG -0.01 0.06 0.11 -0.04 1.64 1.76 2qcoA1 LEU 12 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2qcoA1 LEU 12 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2qcoA1 ALA 13 H -0.00 0.54 -0.11 -0.55 8.40 8.28 2qcoA1 ALA 13 HA 0.01 0.02 0.47 -0.75 4.34 4.08 2qcoA1 ALA 13 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2qcoA1 ARG 14 H -0.01 0.29 -0.49 -0.55 8.46 7.70 2qcoA1 ARG 14 HA 0.00 0.04 0.60 -0.75 4.34 4.23 2qcoA1 ARG 14 HB2 -0.03 0.40 0.28 -0.04 1.90 2.51 2qcoA1 ARG 14 HB3 -0.06 0.05 0.13 -0.04 1.80 1.88 2qcoA1 ARG 14 HG2 -0.02 0.04 0.17 -0.04 1.67 1.81 2qcoA1 ARG 14 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 2qcoA1 ARG 14 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.07 2qcoA1 ARG 14 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 2qcoA1 GLN 15 H -0.03 0.49 -0.12 -0.55 8.47 8.26 2qcoA1 GLN 15 HA -0.07 0.03 0.56 -0.75 4.36 4.13 2qcoA1 GLN 15 HB2 -0.02 0.15 0.23 -0.04 2.15 2.47 2qcoA1 GLN 15 HB3 0.06 -0.09 0.01 -0.04 2.02 1.96 2qcoA1 GLN 15 HG2 -0.58 -0.10 0.03 -0.04 2.40 1.71 2qcoA1 GLN 15 HG3 -0.20 0.17 0.05 -0.04 2.39 2.37 2qcoA1 GLN 15 HE21 -0.08 -0.02 -0.05 -0.04 6.97 6.78 2qcoA1 GLN 15 HE22 -0.16 0.02 -0.06 -0.04 7.69 7.45 2qcoA1 GLU 16 H 0.04 0.47 -0.16 -0.55 8.60 8.41 2qcoA1 GLU 16 HA 0.09 0.01 0.47 -0.75 4.29 4.10 2qcoA1 GLU 16 HB2 0.03 0.13 0.10 -0.04 2.09 2.31 2qcoA1 GLU 16 HB3 0.04 -0.04 0.05 -0.04 1.99 1.99 2qcoA1 GLU 16 HG2 0.03 0.33 0.06 -0.04 2.34 2.73 2qcoA1 GLU 16 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 2qcoA1 LYS 17 H 0.05 0.32 -0.46 -0.55 8.42 7.78 2qcoA1 LYS 17 HA 0.04 0.05 0.52 -0.75 4.32 4.17 2qcoA1 LYS 17 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 2qcoA1 LYS 17 HB3 0.04 0.23 0.18 -0.04 1.79 2.19 2qcoA1 LYS 17 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2qcoA1 LYS 17 HG3 0.04 -0.05 -0.16 -0.04 1.46 1.24 2qcoA1 LYS 17 HD2 0.02 -0.07 0.08 -0.04 1.69 1.67 2qcoA1 LYS 17 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 2qcoA1 LYS 17 HE2 0.01 0.05 0.02 -0.04 2.99 3.04 2qcoA1 LYS 17 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2qcoA1 ILE 18 H 0.13 0.40 -0.13 -0.55 8.25 8.09 2qcoA1 ILE 18 HA 0.11 0.07 0.41 -0.75 4.18 4.02 2qcoA1 ILE 18 HB 0.53 0.05 0.07 -0.04 1.89 2.50 2qcoA1 ILE 18 HG12 0.12 0.29 0.23 -0.04 1.49 2.09 2qcoA1 ILE 18 HG13 0.14 -0.04 0.06 -0.04 1.21 1.33 2qcoA1 ILE 18 HG23 0.38 -0.02 -0.03 -0.04 0.93 1.22 2qcoA1 ILE 18 HD13 0.17 0.05 -0.19 -0.04 0.88 0.87 2qcoA1 LYS 19 H 0.17 0.43 -0.23 -0.55 8.42 8.23 2qcoA1 LYS 19 HA 0.00 0.01 0.49 -0.75 4.32 4.07 2qcoA1 LYS 19 HB2 0.09 0.11 0.10 -0.04 1.87 2.13 2qcoA1 LYS 19 HB3 0.03 -0.04 0.01 -0.04 1.79 1.74 2qcoA1 LYS 19 HG2 -0.09 -0.05 -0.03 -0.04 1.46 1.25 2qcoA1 LYS 19 HG3 0.16 0.01 0.03 -0.04 1.46 1.61 2qcoA1 LYS 19 HD2 0.37 -0.06 -0.09 -0.04 1.69 1.88 2qcoA1 LYS 19 HD3 0.16 0.04 -0.12 -0.04 1.68 1.72 2qcoA1 LYS 19 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 2qcoA1 LYS 19 HE3 0.01 -0.07 -0.40 -0.04 2.99 2.48 2qcoA1 ALA 20 H 0.05 0.42 -0.32 -0.55 8.40 7.99 2qcoA1 ALA 20 HA 0.02 0.02 0.58 -0.75 4.34 4.21 2qcoA1 ALA 20 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 2qcoA1 VAL 21 H 0.01 0.50 -0.16 -0.55 8.24 8.03 2qcoA1 VAL 21 HA -0.05 0.06 0.51 -0.75 4.13 3.90 2qcoA1 VAL 21 HB -0.01 0.06 0.17 -0.04 2.12 2.30 2qcoA1 VAL 21 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 2qcoA1 VAL 21 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 2qcoA1 ALA 22 H -0.08 0.57 -0.11 -0.55 8.40 8.24 2qcoA1 ALA 22 HA -0.49 0.01 0.42 -0.75 4.34 3.54 2qcoA1 ALA 22 HB3 -0.20 0.02 0.06 -0.04 1.41 1.24 2qcoA1 LEU 23 H -0.06 0.54 -0.18 -0.55 8.37 8.12 2qcoA1 LEU 23 HA 0.22 -0.01 0.36 -0.75 4.35 4.16 2qcoA1 LEU 23 HB2 0.11 0.07 0.16 -0.04 1.64 1.94 2qcoA1 LEU 23 HB3 0.05 0.09 0.13 -0.04 1.64 1.87 2qcoA1 LEU 23 HG 0.15 -0.01 -0.00 -0.04 1.64 1.74 2qcoA1 LEU 23 HD13 0.09 0.00 -0.17 -0.04 0.93 0.80 2qcoA1 LEU 23 HD23 0.38 -0.02 0.02 -0.04 0.89 1.22 2qcoA1 GLU 24 H -0.06 0.43 -0.39 -0.55 8.60 8.04 2qcoA1 GLU 24 HA -0.01 0.04 0.52 -0.75 4.29 4.08 2qcoA1 GLU 24 HB2 -0.02 0.17 0.16 -0.04 2.09 2.36 2qcoA1 GLU 24 HB3 -0.06 0.10 0.12 -0.04 1.99 2.11 2qcoA1 GLU 24 HG2 -0.03 -0.06 -0.07 -0.04 2.34 2.15 2qcoA1 GLU 24 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2qcoA1 LEU 25 H -0.20 0.49 -0.18 -0.55 8.37 7.94 2qcoA1 LEU 25 HA -0.07 0.01 0.46 -0.75 4.35 3.99 2qcoA1 LEU 25 HB2 -0.38 0.12 0.17 -0.04 1.64 1.51 2qcoA1 LEU 25 HB3 -0.17 -0.07 -0.02 -0.04 1.64 1.33 2qcoA1 LEU 25 HG -0.12 0.08 0.03 -0.04 1.64 1.59 2qcoA1 LEU 25 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.53 2qcoA1 LEU 25 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2qcoA1 PHE 26 H -0.23 0.58 -0.16 -0.55 8.34 7.98 2qcoA1 PHE 26 HA 0.03 0.03 0.22 -0.75 4.62 4.15 2qcoA1 PHE 26 HB2 0.08 0.12 0.03 -0.04 3.15 3.33 2qcoA1 PHE 26 HB3 0.07 -0.08 0.03 -0.04 3.06 3.04 2qcoA1 PHE 26 HD2 0.12 0.00 -0.14 -0.04 7.28 7.22 2qcoA1 PHE 26 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 2qcoA1 PHE 26 HZ 0.07 -0.04 0.00 -0.04 7.32 7.31 2qcoA1 LEU 27 H 0.06 0.27 -0.50 -0.55 8.37 7.65 2qcoA1 LEU 27 HA 0.01 0.11 0.69 -0.75 4.35 4.40 2qcoA1 LEU 27 HB2 0.02 0.16 0.19 -0.04 1.64 1.96 2qcoA1 LEU 27 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2qcoA1 LEU 27 HG -0.07 -0.03 0.03 -0.04 1.64 1.52 2qcoA1 LEU 27 HD13 -0.04 0.04 -0.10 -0.04 0.93 0.78 2qcoA1 LEU 27 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2qcoA1 THR 28 H 0.00 0.36 0.06 -0.55 8.28 8.16 2qcoA1 THR 28 HA -0.01 0.18 0.76 -0.75 4.39 4.57 2qcoA1 THR 28 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2qcoA1 THR 28 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 2qcoA1 LYS 29 H 0.01 0.27 0.04 -0.55 8.42 8.19 2qcoA1 LYS 29 HA -0.00 0.16 0.84 -0.75 4.32 4.57 2qcoA1 LYS 29 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.77 2qcoA1 LYS 29 HB3 0.00 0.16 0.08 -0.04 1.79 1.99 2qcoA1 LYS 29 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2qcoA1 LYS 29 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 2qcoA1 LYS 29 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 2qcoA1 LYS 29 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 2qcoA1 LYS 29 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2qcoA1 LYS 29 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 2qcoA1 GLY 30 H 0.06 0.10 -0.17 -0.55 8.43 7.88 2qcoA1 GLY 30 HA2 0.06 0.18 0.35 -0.51 4.01 4.08 2qcoA1 GLY 30 HA3 0.03 0.13 0.77 -0.51 4.01 4.44 2qcoA1 TYR 31 H 0.12 0.22 0.20 -0.55 8.29 8.28 2qcoA1 TYR 31 HA 0.13 0.07 0.43 -0.75 4.56 4.45 2qcoA1 TYR 31 HB2 -0.37 0.05 0.16 -0.04 3.06 2.86 2qcoA1 TYR 31 HB3 -0.23 -0.00 0.17 -0.04 2.98 2.88 2qcoA1 TYR 31 HD2 -1.10 0.01 -0.04 -0.04 7.15 5.98 2qcoA1 TYR 31 HE2 -0.47 0.04 -0.06 -0.04 6.85 6.32 2qcoA1 GLN 32 H 0.03 0.09 -0.01 -0.55 8.47 8.02 2qcoA1 GLN 32 HA -0.23 0.10 0.45 -0.75 4.36 3.92 2qcoA1 GLN 32 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 2qcoA1 GLN 32 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 2qcoA1 GLN 32 HG2 0.10 -0.07 0.04 -0.04 2.40 2.43 2qcoA1 GLN 32 HG3 0.03 0.05 0.03 -0.04 2.39 2.47 2qcoA1 GLN 32 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 2qcoA1 GLN 32 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2qcoA1 GLU 33 H -0.02 0.02 -0.43 -0.55 8.60 7.62 2qcoA1 GLU 33 HA -0.03 0.06 0.49 -0.75 4.29 4.05 2qcoA1 GLU 33 HB2 0.00 0.17 -0.10 -0.04 2.09 2.13 2qcoA1 GLU 33 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.84 2qcoA1 GLU 33 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2qcoA1 GLU 33 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.22 2qcoA1 THR 34 H -0.00 0.33 -0.27 -0.55 8.28 7.79 2qcoA1 THR 34 HA -0.02 -0.03 0.47 -0.75 4.39 4.05 2qcoA1 THR 34 HB 0.18 0.03 0.01 -0.04 4.32 4.51 2qcoA1 THR 34 HG23 -0.09 0.00 -0.07 -0.04 1.22 1.02 2qcoA1 SER 35 H -0.04 0.04 0.18 -0.55 8.46 8.10 2qcoA1 SER 35 HA -0.05 0.27 0.83 -0.75 4.49 4.79 2qcoA1 SER 35 HB2 -0.03 -0.14 0.21 -0.04 3.95 3.95 2qcoA1 SER 35 HB3 -0.04 0.23 0.03 -0.04 3.93 4.11 2qcoA1 LEU 36 H -0.03 0.21 0.17 -0.55 8.37 8.18 2qcoA1 LEU 36 HA -0.03 0.14 0.48 -0.75 4.35 4.18 2qcoA1 LEU 36 HB2 -0.00 -0.01 0.18 -0.04 1.64 1.77 2qcoA1 LEU 36 HB3 -0.03 0.06 0.03 -0.04 1.64 1.66 2qcoA1 LEU 36 HG 0.05 -0.18 -0.14 -0.04 1.64 1.32 2qcoA1 LEU 36 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 2qcoA1 LEU 36 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.83 2qcoA1 SER 37 H -0.05 0.13 -0.01 -0.55 8.46 7.99 2qcoA1 SER 37 HA -0.11 0.08 0.40 -0.75 4.49 4.10 2qcoA1 SER 37 HB2 -0.05 0.08 0.05 -0.04 3.95 3.99 2qcoA1 SER 37 HB3 -0.04 0.04 0.10 -0.04 3.93 3.99 2qcoA1 ASP 38 H -0.07 0.05 -0.48 -0.55 8.40 7.36 2qcoA1 ASP 38 HA -0.06 0.11 0.53 -0.75 4.63 4.46 2qcoA1 ASP 38 HB2 -0.07 0.17 0.11 -0.04 2.71 2.88 2qcoA1 ASP 38 HB3 -0.07 0.08 0.02 -0.04 2.70 2.69 2qcoA1 ILE 39 H -0.11 0.29 -0.22 -0.55 8.25 7.66 2qcoA1 ILE 39 HA -0.11 0.10 0.46 -0.75 4.18 3.87 2qcoA1 ILE 39 HB -0.12 0.08 0.11 -0.04 1.89 1.91 2qcoA1 ILE 39 HG12 -0.23 -0.00 -0.04 -0.04 1.49 1.18 2qcoA1 ILE 39 HG13 -0.11 0.06 0.06 -0.04 1.21 1.17 2qcoA1 ILE 39 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2qcoA1 ILE 39 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 2qcoA1 ILE 40 H -0.23 0.41 -0.05 -0.55 8.25 7.84 2qcoA1 ILE 40 HA -0.47 0.02 0.41 -0.75 4.18 3.39 2qcoA1 ILE 40 HB -0.22 0.04 0.13 -0.04 1.89 1.80 2qcoA1 ILE 40 HG12 -1.59 -0.04 -0.01 -0.04 1.49 -0.20 2qcoA1 ILE 40 HG13 -0.55 0.18 0.02 -0.04 1.21 0.81 2qcoA1 ILE 40 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.63 2qcoA1 ILE 40 HD13 -0.17 -0.03 -0.13 -0.04 0.88 0.50 2qcoA1 LYS 41 H -0.11 0.40 -0.21 -0.55 8.42 7.95 2qcoA1 LYS 41 HA -0.05 0.06 0.44 -0.75 4.32 4.02 2qcoA1 LYS 41 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 2qcoA1 LYS 41 HB3 -0.05 0.05 0.14 -0.04 1.79 1.88 2qcoA1 LYS 41 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 2qcoA1 LYS 41 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2qcoA1 LYS 41 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 2qcoA1 LYS 41 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 2qcoA1 LYS 41 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2qcoA1 LYS 41 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 2qcoA1 LEU 42 H -0.06 0.36 -0.13 -0.55 8.37 7.98 2qcoA1 LEU 42 HA -0.03 0.06 0.39 -0.75 4.35 4.02 2qcoA1 LEU 42 HB2 -0.06 0.14 0.14 -0.04 1.64 1.83 2qcoA1 LEU 42 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 2qcoA1 LEU 42 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 2qcoA1 LEU 42 HD13 -0.04 0.01 0.04 -0.04 0.93 0.89 2qcoA1 LEU 42 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2qcoA1 SER 43 H -0.04 0.26 -0.51 -0.55 8.46 7.63 2qcoA1 SER 43 HA 0.01 0.07 0.56 -0.75 4.49 4.38 2qcoA1 SER 43 HB2 0.03 0.14 0.06 -0.04 3.95 4.13 2qcoA1 SER 43 HB3 0.09 -0.14 -0.10 -0.04 3.93 3.73 2qcoA1 GLY 44 H -0.01 0.36 -0.27 -0.55 8.43 7.97 2qcoA1 GLY 44 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 2qcoA1 GLY 44 HA3 0.01 0.04 0.53 -0.51 4.01 4.08 2qcoA1 GLY 45 H 0.02 0.21 0.12 -0.55 8.43 8.24 2qcoA1 GLY 45 HA2 0.03 0.09 0.74 -0.51 4.01 4.37 2qcoA1 GLY 45 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 2qcoA1 SER 46 H 0.06 0.19 -0.66 -0.55 8.46 7.50 2qcoA1 SER 46 HA 0.01 0.20 0.80 -0.75 4.49 4.75 2qcoA1 SER 46 HB2 0.04 0.12 -0.04 -0.04 3.95 4.03 2qcoA1 SER 46 HB3 0.02 -0.00 0.13 -0.04 3.93 4.04 2qcoA1 TYR 47 H 0.14 0.08 -0.08 -0.55 8.29 7.88 2qcoA1 TYR 47 HA -0.03 0.16 0.58 -0.75 4.56 4.52 2qcoA1 TYR 47 HB2 0.00 0.11 0.07 -0.04 3.06 3.20 2qcoA1 TYR 47 HB3 -0.01 -0.05 0.17 -0.04 2.98 3.04 2qcoA1 TYR 47 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.09 2qcoA1 TYR 47 HE2 0.07 0.04 -0.03 -0.04 6.85 6.89 2qcoA1 SER 48 H 0.11 0.09 0.02 -0.55 8.46 8.13 2qcoA1 SER 48 HA -0.01 0.02 0.26 -0.75 4.49 4.00 2qcoA1 SER 48 HB2 -0.04 0.01 -0.17 -0.04 3.95 3.71 2qcoA1 SER 48 HB3 -0.14 0.15 -0.19 -0.04 3.93 3.72 2qcoA1 ASN 49 H -0.00 0.02 -0.12 -0.55 8.53 7.87 2qcoA1 ASN 49 HA -0.32 -0.02 0.18 -0.75 4.76 3.85 2qcoA1 ASN 49 HB2 -0.00 0.02 0.09 -0.04 2.88 2.94 2qcoA1 ASN 49 HB3 0.06 -0.05 0.03 -0.04 2.79 2.79 2qcoA1 ASN 49 HD21 0.26 -0.00 -0.04 -0.04 7.03 7.21 2qcoA1 ASN 49 HD22 0.12 -0.02 0.03 -0.04 7.74 7.84 2qcoA1 ILE 50 H -0.96 0.08 -0.39 -0.55 8.25 6.44 2qcoA1 ILE 50 HA -1.07 0.12 0.27 -0.75 4.18 2.75 2qcoA1 ILE 50 HB -0.53 0.28 0.07 -0.04 1.89 1.66 2qcoA1 ILE 50 HG12 -0.38 -0.13 0.02 -0.04 1.49 0.96 2qcoA1 ILE 50 HG13 -0.47 0.08 -0.02 -0.04 1.21 0.76 2qcoA1 ILE 50 HG23 -0.62 -0.06 -0.04 -0.04 0.93 0.17 2qcoA1 ILE 50 HD13 -0.79 -0.05 -0.27 -0.04 0.88 -0.26 2qcoA1 TYR 51 H -0.36 0.17 0.07 -0.55 8.29 7.62 2qcoA1 TYR 51 HA 0.00 0.15 0.51 -0.75 4.56 4.47 2qcoA1 TYR 51 HB2 -0.03 -0.02 0.25 -0.04 3.06 3.23 2qcoA1 TYR 51 HB3 -0.01 0.02 0.08 -0.04 2.98 3.04 2qcoA1 TYR 51 HD2 -0.04 -0.03 0.04 -0.04 7.15 7.07 2qcoA1 TYR 51 HE2 -0.04 -0.03 -0.00 -0.04 6.85 6.73 2qcoA1 ASP 52 H 0.11 0.12 -0.04 -0.55 8.40 8.04 2qcoA1 ASP 52 HA 0.13 0.23 0.54 -0.75 4.63 4.78 2qcoA1 ASP 52 HB2 0.24 -0.05 0.01 -0.04 2.71 2.87 2qcoA1 ASP 52 HB3 0.28 -0.13 0.19 -0.04 2.70 3.00 2qcoA1 GLY 53 H 0.35 0.22 0.09 -0.55 8.43 8.55 2qcoA1 GLY 53 HA2 0.17 0.23 0.78 -0.51 4.01 4.68 2qcoA1 GLY 53 HA3 0.16 0.10 0.30 -0.51 4.01 4.06 2qcoA1 PHE 54 H 0.50 0.04 -0.18 -0.55 8.34 8.15 2qcoA1 PHE 54 HA 0.11 0.10 0.30 -0.75 4.62 4.38 2qcoA1 PHE 54 HB2 -0.05 0.06 -0.09 -0.04 3.15 3.02 2qcoA1 PHE 54 HB3 0.04 0.05 0.02 -0.04 3.06 3.12 2qcoA1 PHE 54 HD2 0.06 -0.14 -0.00 -0.04 7.28 7.16 2qcoA1 PHE 54 HE2 0.04 0.04 0.01 -0.04 7.38 7.43 2qcoA1 PHE 54 HZ 0.03 0.07 -0.02 -0.04 7.32 7.36 2qcoA1 LYS 55 H 0.19 0.07 -0.61 -0.55 8.42 7.52 2qcoA1 LYS 55 HA 0.21 0.13 0.43 -0.75 4.32 4.34 2qcoA1 LYS 55 HB2 0.13 -0.00 0.12 -0.04 1.87 2.08 2qcoA1 LYS 55 HB3 0.12 0.11 0.00 -0.04 1.79 1.98 2qcoA1 LYS 55 HG2 0.15 -0.04 -0.13 -0.04 1.46 1.39 2qcoA1 LYS 55 HG3 0.14 -0.05 -0.17 -0.04 1.46 1.35 2qcoA1 LYS 55 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.75 2qcoA1 LYS 55 HD3 0.11 -0.00 -0.01 -0.04 1.68 1.74 2qcoA1 LYS 55 HE2 0.14 0.24 0.03 -0.04 2.99 3.36 2qcoA1 LYS 55 HE3 0.12 0.00 -0.01 -0.04 2.99 3.06 2qcoA1 SER 56 H 0.13 0.32 -0.59 -0.55 8.46 7.77 2qcoA1 SER 56 HA 0.07 0.12 0.48 -0.75 4.49 4.41 2qcoA1 SER 56 HB2 -0.00 -0.12 0.14 -0.04 3.95 3.93 2qcoA1 SER 56 HB3 0.09 0.24 -0.04 -0.04 3.93 4.18 2qcoA1 LYS 57 H 0.02 0.20 0.13 -0.55 8.42 8.22 2qcoA1 LYS 57 HA 0.15 0.15 0.49 -0.75 4.32 4.35 2qcoA1 LYS 57 HB2 0.16 0.13 -0.01 -0.04 1.87 2.10 2qcoA1 LYS 57 HB3 0.04 -0.07 -0.08 -0.04 1.79 1.64 2qcoA1 LYS 57 HG2 -0.05 -0.10 0.07 -0.04 1.46 1.34 2qcoA1 LYS 57 HG3 -0.12 -0.02 -0.18 -0.04 1.46 1.10 2qcoA1 LYS 57 HD2 -0.40 0.13 -0.03 -0.04 1.69 1.34 2qcoA1 LYS 57 HD3 -0.12 0.00 0.03 -0.04 1.68 1.55 2qcoA1 LYS 57 HE2 -0.14 -0.12 0.04 -0.04 2.99 2.72 2qcoA1 LYS 57 HE3 -0.38 -0.10 -0.03 -0.04 2.99 2.44 2qcoA1 GLU 58 H -0.04 0.03 -0.15 -0.55 8.60 7.89 2qcoA1 GLU 58 HA 0.10 0.19 0.55 -0.75 4.29 4.38 2qcoA1 GLU 58 HB2 -0.59 -0.05 0.09 -0.04 2.09 1.51 2qcoA1 GLU 58 HB3 -0.13 0.02 -0.04 -0.04 1.99 1.79 2qcoA1 GLU 58 HG2 0.10 -0.04 0.02 -0.04 2.34 2.39 2qcoA1 GLU 58 HG3 0.14 0.11 0.01 -0.04 2.34 2.55 2qcoA1 GLY 59 H -0.06 0.08 -0.11 -0.55 8.43 7.79 2qcoA1 GLY 59 HA2 0.24 0.04 0.38 -0.51 4.01 4.15 2qcoA1 GLY 59 HA3 0.10 0.23 0.35 -0.51 4.01 4.18 2qcoA1 LEU 60 H 0.03 0.36 -0.31 -0.55 8.37 7.91 2qcoA1 LEU 60 HA -0.34 0.01 0.40 -0.75 4.35 3.67 2qcoA1 LEU 60 HB2 0.09 0.05 0.12 -0.04 1.64 1.87 2qcoA1 LEU 60 HB3 0.08 0.01 -0.09 -0.04 1.64 1.60 2qcoA1 LEU 60 HG -0.24 -0.09 0.02 -0.04 1.64 1.28 2qcoA1 LEU 60 HD13 0.10 0.02 -0.07 -0.04 0.93 0.94 2qcoA1 LEU 60 HD23 -0.24 -0.00 -0.08 -0.04 0.89 0.53 2qcoA1 PHE 61 H 0.16 0.34 -0.35 -0.55 8.34 7.94 2qcoA1 PHE 61 HA -0.03 0.06 0.50 -0.75 4.62 4.40 2qcoA1 PHE 61 HB2 -0.38 0.05 0.12 -0.04 3.15 2.89 2qcoA1 PHE 61 HB3 -0.41 0.17 0.21 -0.04 3.06 2.99 2qcoA1 PHE 61 HD2 -0.89 0.01 -0.03 -0.04 7.28 6.33 2qcoA1 PHE 61 HE2 -0.41 -0.00 -0.05 -0.04 7.38 6.88 2qcoA1 PHE 61 HZ -0.29 0.11 0.01 -0.04 7.32 7.10 2qcoA1 PHE 62 H -0.09 0.41 -0.14 -0.55 8.34 7.96 2qcoA1 PHE 62 HA -0.89 0.04 0.51 -0.75 4.62 3.52 2qcoA1 PHE 62 HB2 -0.11 0.05 0.07 -0.04 3.15 3.12 2qcoA1 PHE 62 HB3 -0.34 0.00 0.02 -0.04 3.06 2.71 2qcoA1 PHE 62 HD2 -1.03 0.00 -0.13 -0.04 7.28 6.08 2qcoA1 PHE 62 HE2 -0.13 -0.06 -0.12 -0.04 7.38 7.03 2qcoA1 PHE 62 HZ 0.09 -0.02 -0.10 -0.04 7.32 7.25 2qcoA1 GLU 63 H -0.08 0.38 -0.36 -0.55 8.60 7.99 2qcoA1 GLU 63 HA 0.05 0.06 0.61 -0.75 4.29 4.26 2qcoA1 GLU 63 HB2 -0.26 0.15 0.14 -0.04 2.09 2.09 2qcoA1 GLU 63 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.83 2qcoA1 GLU 63 HG2 0.04 0.07 -0.00 -0.04 2.34 2.41 2qcoA1 GLU 63 HG3 -0.27 -0.12 -0.09 -0.04 2.34 1.82 2qcoA1 ILE 64 H -0.18 0.38 -0.20 -0.55 8.25 7.70 2qcoA1 ILE 64 HA -0.09 0.07 0.59 -0.75 4.18 4.00 2qcoA1 ILE 64 HB -0.18 0.14 0.18 -0.04 1.89 1.98 2qcoA1 ILE 64 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.49 2qcoA1 ILE 64 HG13 -0.06 0.10 0.13 -0.04 1.21 1.34 2qcoA1 ILE 64 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.76 2qcoA1 ILE 64 HD13 0.18 -0.04 0.02 -0.04 0.88 1.00 2qcoA1 LEU 65 H -0.54 0.53 -0.04 -0.55 8.37 7.77 2qcoA1 LEU 65 HA -0.50 0.01 0.39 -0.75 4.35 3.50 2qcoA1 LEU 65 HB2 -1.20 0.17 0.17 -0.04 1.64 0.75 2qcoA1 LEU 65 HB3 -0.70 0.06 -0.02 -0.04 1.64 0.93 2qcoA1 LEU 65 HG -0.88 0.01 0.01 -0.04 1.64 0.74 2qcoA1 LEU 65 HD13 -1.19 0.00 -0.06 -0.04 0.93 -0.36 2qcoA1 LEU 65 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 2qcoA1 ASP 66 H -0.01 0.37 -0.47 -0.55 8.40 7.74 2qcoA1 ASP 66 HA 0.26 0.03 0.48 -0.75 4.63 4.65 2qcoA1 ASP 66 HB2 0.10 0.15 0.15 -0.04 2.71 3.06 2qcoA1 ASP 66 HB3 0.08 -0.03 -0.02 -0.04 2.70 2.69 2qcoA1 ASP 67 H -0.04 0.35 -0.25 -0.55 8.40 7.92 2qcoA1 ASP 67 HA -0.01 0.04 0.46 -0.75 4.63 4.37 2qcoA1 ASP 67 HB2 -0.06 0.16 0.15 -0.04 2.71 2.92 2qcoA1 ASP 67 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 2qcoA1 ILE 68 H -0.15 0.39 -0.22 -0.55 8.25 7.72 2qcoA1 ILE 68 HA -0.27 0.05 0.50 -0.75 4.18 3.71 2qcoA1 ILE 68 HB -0.29 0.09 0.14 -0.04 1.89 1.78 2qcoA1 ILE 68 HG12 -0.25 -0.03 -0.01 -0.04 1.49 1.16 2qcoA1 ILE 68 HG13 -0.25 0.12 0.03 -0.04 1.21 1.07 2qcoA1 ILE 68 HG23 -0.32 -0.01 -0.09 -0.04 0.93 0.47 2qcoA1 ILE 68 HD13 -0.87 -0.03 -0.14 -0.04 0.88 -0.19 2qcoA1 CYS 69 H -0.01 0.62 -0.07 -0.55 8.50 8.49 2qcoA1 CYS 69 HA 0.15 -0.00 0.50 -0.75 4.58 4.48 2qcoA1 CYS 69 HB2 0.16 0.13 0.16 -0.04 2.97 3.38 2qcoA1 CYS 69 HB3 0.09 0.03 -0.02 -0.04 2.97 3.03 2qcoA1 LYS 70 H 0.00 0.47 -0.21 -0.55 8.42 8.13 2qcoA1 LYS 70 HA 0.03 0.08 0.59 -0.75 4.32 4.26 2qcoA1 LYS 70 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 2qcoA1 LYS 70 HB3 0.09 -0.05 0.01 -0.04 1.79 1.81 2qcoA1 LYS 70 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.36 2qcoA1 LYS 70 HG3 -0.04 0.13 0.07 -0.04 1.46 1.58 2qcoA1 LYS 70 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2qcoA1 LYS 70 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2qcoA1 LYS 70 HE2 0.00 -0.01 -0.17 -0.04 2.99 2.76 2qcoA1 LYS 70 HE3 0.01 0.00 -0.13 -0.04 2.99 2.83 2qcoA1 LYS 71 H -0.04 0.38 -0.29 -0.55 8.42 7.92 2qcoA1 LYS 71 HA 0.10 0.05 0.57 -0.75 4.32 4.28 2qcoA1 LYS 71 HB2 -0.05 0.13 0.16 -0.04 1.87 2.07 2qcoA1 LYS 71 HB3 -0.19 0.09 0.16 -0.04 1.79 1.80 2qcoA1 LYS 71 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 2qcoA1 LYS 71 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.34 2qcoA1 LYS 71 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 2qcoA1 LYS 71 HD3 0.05 -0.01 0.06 -0.04 1.68 1.73 2qcoA1 LYS 71 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 2qcoA1 LYS 71 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2qcoA1 HIS 72 H -0.07 0.52 -0.07 -0.55 8.41 8.24 2qcoA1 HIS 72 HA 0.03 0.04 0.52 -0.75 4.63 4.47 2qcoA1 HIS 72 HB2 0.09 0.08 0.18 -0.04 3.26 3.57 2qcoA1 HIS 72 HB3 0.03 -0.06 0.04 -0.04 3.20 3.17 2qcoA1 HIS 72 HD2 -0.06 -0.05 -0.09 -0.04 6.97 6.73 2qcoA1 HIS 72 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 2qcoA1 PHE 73 H 0.28 0.46 -0.25 -0.55 8.34 8.28 2qcoA1 PHE 73 HA 0.08 -0.02 0.42 -0.75 4.62 4.34 2qcoA1 PHE 73 HB2 -0.02 0.26 0.19 -0.04 3.15 3.54 2qcoA1 PHE 73 HB3 -0.18 0.06 0.16 -0.04 3.06 3.06 2qcoA1 PHE 73 HD2 -0.37 0.01 -0.25 -0.04 7.28 6.63 2qcoA1 PHE 73 HE2 -0.24 0.01 -0.10 -0.04 7.38 7.01 2qcoA1 PHE 73 HZ -0.13 -0.01 -0.09 -0.04 7.32 7.05 2qcoA1 HIS 74 H 0.26 0.44 -0.15 -0.55 8.41 8.41 2qcoA1 HIS 74 HA 0.21 0.03 0.44 -0.75 4.63 4.55 2qcoA1 HIS 74 HB2 0.12 0.12 0.12 -0.04 3.26 3.58 2qcoA1 HIS 74 HB3 0.14 -0.04 0.05 -0.04 3.20 3.31 2qcoA1 HIS 74 HD2 0.08 0.24 0.09 -0.04 6.97 7.34 2qcoA1 HIS 74 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2qcoA1 LEU 75 H 0.17 0.34 -0.38 -0.55 8.37 7.96 2qcoA1 LEU 75 HA 0.10 0.06 0.58 -0.75 4.35 4.33 2qcoA1 LEU 75 HB2 0.11 0.13 0.14 -0.04 1.64 1.99 2qcoA1 LEU 75 HB3 0.11 0.05 0.17 -0.04 1.64 1.93 2qcoA1 LEU 75 HG 0.05 -0.04 0.04 -0.04 1.64 1.65 2qcoA1 LEU 75 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2qcoA1 LEU 75 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2qcoA1 ILE 76 H 0.04 0.56 -0.01 -0.55 8.25 8.30 2qcoA1 ILE 76 HA -0.04 0.06 0.52 -0.75 4.18 3.95 2qcoA1 ILE 76 HB -0.09 0.09 0.14 -0.04 1.89 1.99 2qcoA1 ILE 76 HG12 -0.13 -0.06 -0.11 -0.04 1.49 1.14 2qcoA1 ILE 76 HG13 -0.02 0.09 0.11 -0.04 1.21 1.34 2qcoA1 ILE 76 HG23 -0.42 -0.01 -0.03 -0.04 0.93 0.43 2qcoA1 ILE 76 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 2qcoA1 TYR 77 H 0.05 0.54 -0.12 -0.55 8.29 8.20 2qcoA1 TYR 77 HA -0.03 0.00 0.38 -0.75 4.56 4.16 2qcoA1 TYR 77 HB2 -0.37 0.06 0.11 -0.04 3.06 2.82 2qcoA1 TYR 77 HB3 -0.05 0.02 0.15 -0.04 2.98 3.07 2qcoA1 TYR 77 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 2qcoA1 TYR 77 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 2qcoA1 SER 78 H 0.12 0.45 -0.33 -0.55 8.46 8.15 2qcoA1 SER 78 HA -0.13 0.01 0.46 -0.75 4.49 4.08 2qcoA1 SER 78 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 2qcoA1 SER 78 HB3 0.11 0.05 0.15 -0.04 3.93 4.20 2qcoA1 LYS 79 H -0.01 0.35 -0.33 -0.55 8.42 7.87 2qcoA1 LYS 79 HA -0.02 0.07 0.53 -0.75 4.32 4.14 2qcoA1 LYS 79 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 2qcoA1 LYS 79 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2qcoA1 LYS 79 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2qcoA1 LYS 79 HG3 0.01 0.15 0.07 -0.04 1.46 1.65 2qcoA1 LYS 79 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2qcoA1 LYS 79 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2qcoA1 LYS 79 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2qcoA1 LYS 79 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2qcoA1 THR 80 H -0.05 0.30 -0.34 -0.55 8.28 7.64 2qcoA1 THR 80 HA -0.05 0.15 0.79 -0.75 4.39 4.53 2qcoA1 THR 80 HB 0.00 0.02 -0.11 -0.04 4.32 4.19 2qcoA1 THR 80 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 2qcoA1 GLN 81 H -0.17 0.40 -0.05 -0.55 8.47 8.11 2qcoA1 GLN 81 HA -0.01 0.08 0.65 -0.75 4.36 4.33 2qcoA1 GLN 81 HB2 -0.78 0.17 0.14 -0.04 2.15 1.64 2qcoA1 GLN 81 HB3 -0.33 0.02 0.06 -0.04 2.02 1.72 2qcoA1 GLN 81 HG2 -0.25 -0.01 0.00 -0.04 2.40 2.10 2qcoA1 GLN 81 HG3 -0.11 -0.04 0.09 -0.04 2.39 2.29 2qcoA1 GLN 81 HE21 0.11 -0.00 0.01 -0.04 6.97 7.04 2qcoA1 GLN 81 HE22 0.10 -0.01 0.01 -0.04 7.69 7.74 2qcoA1 GLU 82 H -0.06 0.27 -0.30 -0.55 8.60 7.96 2qcoA1 GLU 82 HA -0.02 0.12 0.60 -0.75 4.29 4.23 2qcoA1 GLU 82 HB2 -0.03 0.08 0.11 -0.04 2.09 2.20 2qcoA1 GLU 82 HB3 -0.02 0.05 0.08 -0.04 1.99 2.06 2qcoA1 GLU 82 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 2qcoA1 GLU 82 HG3 -0.01 -0.03 0.14 -0.04 2.34 2.40 2qcoA1 ILE 83 H 0.00 0.17 -0.97 -0.55 8.25 6.90 2qcoA1 ILE 83 HA -0.00 0.09 0.35 -0.75 4.18 3.86 2qcoA1 ILE 83 HB -0.02 0.15 -0.22 -0.04 1.89 1.76 2qcoA1 ILE 83 HG12 -0.02 -0.17 0.12 -0.04 1.49 1.38 2qcoA1 ILE 83 HG13 -0.01 0.02 0.11 -0.04 1.21 1.29 2qcoA1 ILE 83 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 2qcoA1 ILE 83 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 2qcoA1 LYS 84 H 0.03 0.31 -0.08 -0.55 8.42 8.13 2qcoA1 LYS 84 HA 0.14 0.08 0.54 -0.75 4.32 4.33 2qcoA1 LYS 84 HB2 0.07 0.05 0.19 -0.04 1.87 2.14 2qcoA1 LYS 84 HB3 0.02 0.03 0.25 -0.04 1.79 2.05 2qcoA1 LYS 84 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.45 2qcoA1 LYS 84 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2qcoA1 LYS 84 HD2 0.17 0.00 0.00 -0.04 1.69 1.83 2qcoA1 LYS 84 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.53 2qcoA1 LYS 84 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 2qcoA1 LYS 84 HE3 -0.13 0.00 -0.04 -0.04 2.99 2.78 2qcoA1 ASN 85 H 0.03 0.26 0.18 -0.55 8.53 8.46 2qcoA1 ASN 85 HA 0.02 0.08 0.42 -0.75 4.76 4.52 2qcoA1 ASN 85 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 2qcoA1 ASN 85 HB3 0.01 0.16 -0.05 -0.04 2.79 2.86 2qcoA1 ASN 85 HD21 0.00 0.04 -0.24 -0.04 7.03 6.79 2qcoA1 ASN 85 HD22 0.01 0.08 -0.42 -0.04 7.74 7.37 2qcoA1 GLY 86 H 0.01 0.22 0.18 -0.55 8.43 8.29 2qcoA1 GLY 86 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 2qcoA1 GLY 86 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 2qcoA1 THR 87 H -0.01 0.03 0.19 -0.55 8.28 7.94 2qcoA1 THR 87 HA -0.00 0.26 0.54 -0.75 4.39 4.44 2qcoA1 THR 87 HB -0.01 -0.09 0.23 -0.04 4.32 4.41 2qcoA1 THR 87 HG23 -0.00 0.05 0.07 -0.04 1.22 1.30 2qcoA1 LEU 88 H -0.01 0.21 0.19 -0.55 8.37 8.21 2qcoA1 LEU 88 HA -0.10 0.17 0.51 -0.75 4.35 4.18 2qcoA1 LEU 88 HB2 0.00 0.01 0.17 -0.04 1.64 1.79 2qcoA1 LEU 88 HB3 0.01 0.03 -0.00 -0.04 1.64 1.63 2qcoA1 LEU 88 HG -0.06 0.06 0.03 -0.04 1.64 1.63 2qcoA1 LEU 88 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2qcoA1 LEU 88 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2qcoA1 LYS 89 H -0.02 0.06 -0.10 -0.55 8.42 7.80 2qcoA1 LYS 89 HA -0.02 0.16 0.49 -0.75 4.32 4.20 2qcoA1 LYS 89 HB2 0.01 0.05 0.08 -0.04 1.87 1.98 2qcoA1 LYS 89 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 2qcoA1 LYS 89 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.24 2qcoA1 LYS 89 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 2qcoA1 LYS 89 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 2qcoA1 LYS 89 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2qcoA1 LYS 89 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2qcoA1 LYS 89 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2qcoA1 GLU 90 H -0.04 0.06 -0.24 -0.55 8.60 7.83 2qcoA1 GLU 90 HA -0.02 0.09 0.40 -0.75 4.29 4.01 2qcoA1 GLU 90 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 2qcoA1 GLU 90 HB3 -0.03 0.10 0.04 -0.04 1.99 2.06 2qcoA1 GLU 90 HG2 -0.01 0.07 0.04 -0.04 2.34 2.41 2qcoA1 GLU 90 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24 2qcoA1 ILE 91 H -0.13 0.36 -0.21 -0.55 8.25 7.72 2qcoA1 ILE 91 HA -0.18 0.13 0.60 -0.75 4.18 3.97 2qcoA1 ILE 91 HB -0.76 0.00 0.03 -0.04 1.89 1.12 2qcoA1 ILE 91 HG12 -0.22 0.06 -0.02 -0.04 1.49 1.27 2qcoA1 ILE 91 HG13 -0.25 -0.03 0.09 -0.04 1.21 0.98 2qcoA1 ILE 91 HG23 -0.15 0.02 -0.04 -0.04 0.93 0.72 2qcoA1 ILE 91 HD13 -0.64 -0.02 -0.13 -0.04 0.88 0.06 2qcoA1 LEU 92 H -0.19 0.29 -0.35 -0.55 8.37 7.58 2qcoA1 LEU 92 HA -0.35 0.07 0.59 -0.75 4.35 3.92 2qcoA1 LEU 92 HB2 -0.20 0.20 0.24 -0.04 1.64 1.84 2qcoA1 LEU 92 HB3 -0.16 -0.02 -0.03 -0.04 1.64 1.39 2qcoA1 LEU 92 HG -1.81 -0.04 0.03 -0.04 1.64 -0.23 2qcoA1 LEU 92 HD13 -0.59 0.02 -0.03 -0.04 0.93 0.29 2qcoA1 LEU 92 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.68 2qcoA1 THR 93 H -0.01 0.49 -0.08 -0.55 8.28 8.13 2qcoA1 THR 93 HA 0.13 0.04 0.53 -0.75 4.39 4.34 2qcoA1 THR 93 HB 0.05 -0.02 -0.00 -0.04 4.32 4.30 2qcoA1 THR 93 HG23 0.06 0.02 -0.00 -0.04 1.22 1.26 2qcoA1 SER 94 H -0.01 0.39 -0.24 -0.55 8.46 8.05 2qcoA1 SER 94 HA 0.02 0.04 0.47 -0.75 4.49 4.26 2qcoA1 SER 94 HB2 -0.02 0.07 0.14 -0.04 3.95 4.10 2qcoA1 SER 94 HB3 -0.05 0.01 0.10 -0.04 3.93 3.96 2qcoA1 PHE 95 H 0.11 0.39 -0.31 -0.55 8.34 7.97 2qcoA1 PHE 95 HA 0.01 0.07 0.53 -0.75 4.62 4.48 2qcoA1 PHE 95 HB2 -0.18 0.11 0.12 -0.04 3.15 3.16 2qcoA1 PHE 95 HB3 -0.05 0.06 0.15 -0.04 3.06 3.18 2qcoA1 PHE 95 HD2 0.05 0.05 -0.19 -0.04 7.28 7.14 2qcoA1 PHE 95 HE2 -0.25 0.02 -0.02 -0.04 7.38 7.09 2qcoA1 PHE 95 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 2qcoA1 GLY 96 H 0.31 0.57 -0.19 -0.55 8.43 8.57 2qcoA1 GLY 96 HA2 0.30 0.00 0.35 -0.51 4.01 4.15 2qcoA1 GLY 96 HA3 0.24 0.10 0.34 -0.51 4.01 4.18 2qcoA1 LEU 97 H 0.09 0.64 -0.14 -0.55 8.37 8.41 2qcoA1 LEU 97 HA 0.06 0.01 0.38 -0.75 4.35 4.04 2qcoA1 LEU 97 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 2qcoA1 LEU 97 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 2qcoA1 LEU 97 HG 0.06 0.01 0.07 -0.04 1.64 1.75 2qcoA1 LEU 97 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2qcoA1 LEU 97 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2qcoA1 ALA 98 H 0.01 0.36 -0.35 -0.55 8.40 7.87 2qcoA1 ALA 98 HA -0.02 0.05 0.56 -0.75 4.34 4.18 2qcoA1 ALA 98 HB3 -0.07 0.04 0.09 -0.04 1.41 1.42 2qcoA1 PHE 99 H 0.05 0.49 -0.15 -0.55 8.34 8.19 2qcoA1 PHE 99 HA -0.09 0.02 0.52 -0.75 4.62 4.31 2qcoA1 PHE 99 HB2 -0.45 0.09 0.08 -0.04 3.15 2.84 2qcoA1 PHE 99 HB3 0.01 0.08 0.13 -0.04 3.06 3.24 2qcoA1 PHE 99 HD2 0.00 0.03 -0.07 -0.04 7.28 7.19 2qcoA1 PHE 99 HE2 0.10 -0.01 0.04 -0.04 7.38 7.47 2qcoA1 PHE 99 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 2qcoA1 ILE 100 H 0.15 0.66 -0.03 -0.55 8.25 8.48 2qcoA1 ILE 100 HA 0.10 0.05 0.44 -0.75 4.18 4.02 2qcoA1 ILE 100 HB 0.16 0.06 0.08 -0.04 1.89 2.14 2qcoA1 ILE 100 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 2qcoA1 ILE 100 HG13 0.03 -0.06 0.02 -0.04 1.21 1.17 2qcoA1 ILE 100 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 2qcoA1 ILE 100 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 2qcoA1 GLU 101 H 0.01 0.29 -0.41 -0.55 8.60 7.94 2qcoA1 GLU 101 HA -0.01 0.05 0.39 -0.75 4.29 3.97 2qcoA1 GLU 101 HB2 -0.00 0.23 0.16 -0.04 2.09 2.43 2qcoA1 GLU 101 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 2qcoA1 GLU 101 HG2 -0.02 -0.02 -0.09 -0.04 2.34 2.17 2qcoA1 GLU 101 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 2qcoA1 ILE 102 H -0.14 0.30 -0.31 -0.55 8.25 7.55 2qcoA1 ILE 102 HA -0.19 0.04 0.43 -0.75 4.18 3.70 2qcoA1 ILE 102 HB -0.51 0.15 0.17 -0.04 1.89 1.66 2qcoA1 ILE 102 HG12 -0.40 -0.07 0.05 -0.04 1.49 1.04 2qcoA1 ILE 102 HG13 -0.19 0.05 0.07 -0.04 1.21 1.09 2qcoA1 ILE 102 HG23 -1.11 -0.03 -0.11 -0.04 0.93 -0.35 2qcoA1 ILE 102 HD13 -0.33 -0.01 0.06 -0.04 0.88 0.57 2qcoA1 PHE 103 H -0.05 0.33 -0.16 -0.55 8.34 7.90 2qcoA1 PHE 103 HA -0.07 0.02 0.46 -0.75 4.62 4.28 2qcoA1 PHE 103 HB2 -0.17 0.11 0.09 -0.04 3.15 3.13 2qcoA1 PHE 103 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.05 2qcoA1 PHE 103 HD2 -0.72 0.20 0.08 -0.04 7.28 6.80 2qcoA1 PHE 103 HE2 -0.88 -0.02 0.01 -0.04 7.38 6.45 2qcoA1 PHE 103 HZ -0.12 -0.05 -0.00 -0.04 7.32 7.11 2qcoA1 ASN 104 H 0.02 0.26 -0.59 -0.55 8.53 7.68 2qcoA1 ASN 104 HA 0.05 0.12 0.80 -0.75 4.76 4.98 2qcoA1 ASN 104 HB2 0.01 0.13 0.13 -0.04 2.88 3.11 2qcoA1 ASN 104 HB3 -0.00 0.06 0.23 -0.04 2.79 3.04 2qcoA1 ASN 104 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 2qcoA1 ASN 104 HD22 0.01 0.26 -0.01 -0.04 7.74 7.96 2qcoA1 GLN 105 H 0.01 0.23 -0.42 -0.55 8.47 7.74 2qcoA1 GLN 105 HA 0.00 0.23 0.89 -0.75 4.36 4.73 2qcoA1 GLN 105 HB2 0.00 -0.05 0.16 -0.04 2.15 2.22 2qcoA1 GLN 105 HB3 0.01 -0.09 0.14 -0.04 2.02 2.04 2qcoA1 GLN 105 HG2 -0.03 0.30 0.02 -0.04 2.40 2.65 2qcoA1 GLN 105 HG3 -0.00 -0.08 0.06 -0.04 2.39 2.33 2qcoA1 GLN 105 HE21 -0.00 -0.09 -0.01 -0.04 6.97 6.82 2qcoA1 GLN 105 HE22 -0.01 0.31 -0.03 -0.04 7.69 7.91 2qcoA1 PRO 106 HA -0.03 0.12 0.39 -0.51 4.44 4.42 2qcoA1 PRO 106 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2qcoA1 PRO 106 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 2qcoA1 PRO 106 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 2qcoA1 PRO 106 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2qcoA1 PRO 106 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 2qcoA1 PRO 106 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 2qcoA1 GLU 107 H -0.00 0.11 -0.37 -0.55 8.60 7.79 2qcoA1 GLU 107 HA -0.20 0.12 0.54 -0.75 4.29 4.00 2qcoA1 GLU 107 HB2 0.11 0.02 0.08 -0.04 2.09 2.26 2qcoA1 GLU 107 HB3 0.28 0.01 -0.02 -0.04 1.99 2.23 2qcoA1 GLU 107 HG2 0.12 0.04 0.01 -0.04 2.34 2.46 2qcoA1 GLU 107 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2qcoA1 ALA 108 H 0.06 0.26 -0.05 -0.55 8.40 8.13 2qcoA1 ALA 108 HA 0.25 -0.01 0.36 -0.75 4.34 4.18 2qcoA1 ALA 108 HB3 0.01 0.08 0.11 -0.04 1.41 1.57 2qcoA1 VAL 109 H 0.02 0.24 -0.45 -0.55 8.24 7.50 2qcoA1 VAL 109 HA -0.07 0.07 0.55 -0.75 4.13 3.93 2qcoA1 VAL 109 HB -0.07 0.10 0.01 -0.04 2.12 2.12 2qcoA1 VAL 109 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 2qcoA1 VAL 109 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.91 2qcoA1 ALA 110 H -0.14 0.35 -0.11 -0.55 8.40 7.96 2qcoA1 ALA 110 HA -0.17 0.07 0.50 -0.75 4.34 3.99 2qcoA1 ALA 110 HB3 -0.34 0.04 0.17 -0.04 1.41 1.23 2qcoA1 PHE 111 H -0.15 0.59 -0.04 -0.55 8.34 8.20 2qcoA1 PHE 111 HA -0.00 0.05 0.59 -0.75 4.62 4.50 2qcoA1 PHE 111 HB2 0.07 0.07 0.03 -0.04 3.15 3.28 2qcoA1 PHE 111 HB3 0.13 -0.06 0.02 -0.04 3.06 3.11 2qcoA1 PHE 111 HD2 0.17 -0.03 -0.14 -0.04 7.28 7.25 2qcoA1 PHE 111 HE2 0.08 -0.03 -0.06 -0.04 7.38 7.33 2qcoA1 PHE 111 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 2qcoA1 GLY 112 H 0.11 0.33 -0.41 -0.55 8.43 7.91 2qcoA1 GLY 112 HA2 0.20 -0.02 0.48 -0.51 4.01 4.16 2qcoA1 GLY 112 HA3 0.00 0.16 0.33 -0.51 4.01 4.00 2qcoA1 LYS 113 H -0.13 0.49 -0.18 -0.55 8.42 8.05 2qcoA1 LYS 113 HA -0.16 0.06 0.45 -0.75 4.32 3.91 2qcoA1 LYS 113 HB2 -0.14 0.14 0.17 -0.04 1.87 1.99 2qcoA1 LYS 113 HB3 -0.11 -0.07 0.04 -0.04 1.79 1.61 2qcoA1 LYS 113 HG2 -0.16 0.10 0.12 -0.04 1.46 1.48 2qcoA1 LYS 113 HG3 -0.17 0.19 0.15 -0.04 1.46 1.59 2qcoA1 LYS 113 HD2 -0.11 -0.04 0.04 -0.04 1.69 1.54 2qcoA1 LYS 113 HD3 -0.09 -0.08 0.06 -0.04 1.68 1.52 2qcoA1 LYS 113 HE2 -0.12 0.04 0.06 -0.04 2.99 2.93 2qcoA1 LYS 113 HE3 -0.08 -0.08 0.02 -0.04 2.99 2.81 2qcoA1 ILE 114 H -0.21 0.28 -0.37 -0.55 8.25 7.41 2qcoA1 ILE 114 HA -0.49 0.03 0.49 -0.75 4.18 3.45 2qcoA1 ILE 114 HB -0.80 0.16 0.14 -0.04 1.89 1.35 2qcoA1 ILE 114 HG12 -0.70 -0.11 0.07 -0.04 1.49 0.71 2qcoA1 ILE 114 HG13 -0.36 0.16 0.12 -0.04 1.21 1.09 2qcoA1 ILE 114 HG23 -2.54 -0.03 -0.07 -0.04 0.93 -1.76 2qcoA1 ILE 114 HD13 -0.33 -0.02 0.02 -0.04 0.88 0.51 2qcoA1 ILE 115 H -0.06 0.44 -0.14 -0.55 8.25 7.95 2qcoA1 ILE 115 HA -0.00 -0.02 0.44 -0.75 4.18 3.84 2qcoA1 ILE 115 HB 0.29 0.14 0.15 -0.04 1.89 2.42 2qcoA1 ILE 115 HG12 0.20 -0.09 0.00 -0.04 1.49 1.57 2qcoA1 ILE 115 HG13 0.20 0.11 0.08 -0.04 1.21 1.56 2qcoA1 ILE 115 HG23 0.23 -0.02 -0.09 -0.04 0.93 1.01 2qcoA1 ILE 115 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.98 2qcoA1 TYR 116 H 0.28 0.55 -0.17 -0.55 8.29 8.40 2qcoA1 TYR 116 HA 0.02 0.02 0.38 -0.75 4.56 4.22 2qcoA1 TYR 116 HB2 -0.03 0.12 0.12 -0.04 3.06 3.23 2qcoA1 TYR 116 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.89 2qcoA1 TYR 116 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.12 2qcoA1 TYR 116 HE2 0.11 -0.02 -0.00 -0.04 6.85 6.90 2qcoA1 SER 117 H 0.03 0.34 -0.39 -0.55 8.46 7.88 2qcoA1 SER 117 HA 0.07 0.08 0.53 -0.75 4.49 4.42 2qcoA1 SER 117 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 2qcoA1 SER 117 HB3 0.02 0.10 0.14 -0.04 3.93 4.14 2qcoA1 GLN 118 H 0.02 0.38 -0.42 -0.55 8.47 7.91 2qcoA1 GLN 118 HA 0.10 0.06 0.62 -0.75 4.36 4.39 2qcoA1 GLN 118 HB2 0.09 0.20 0.16 -0.04 2.15 2.55 2qcoA1 GLN 118 HB3 0.16 -0.22 0.23 -0.04 2.02 2.15 2qcoA1 GLN 118 HG2 0.15 -0.07 0.00 -0.04 2.40 2.43 2qcoA1 GLN 118 HG3 -0.08 0.27 0.02 -0.04 2.39 2.57 2qcoA1 GLN 118 HE21 0.56 -0.04 -0.05 -0.04 6.97 7.41 2qcoA1 GLN 118 HE22 0.31 -0.12 0.04 -0.04 7.69 7.87 2qcoA1 VAL 119 H 0.02 0.32 -0.71 -0.55 8.24 7.31 2qcoA1 VAL 119 HA -0.07 0.07 0.47 -0.75 4.13 3.85 2qcoA1 VAL 119 HB -0.11 0.20 0.09 -0.04 2.12 2.26 2qcoA1 VAL 119 HG13 -0.27 0.00 -0.03 -0.04 0.97 0.63 2qcoA1 VAL 119 HG23 -0.27 -0.02 0.04 -0.04 0.95 0.67 2qcoA1 TYR 120 H 0.11 0.17 -0.15 -0.55 8.29 7.86 2qcoA1 TYR 120 HA 0.03 0.26 0.83 -0.75 4.56 4.92 2qcoA1 TYR 120 HB2 0.03 0.02 0.08 -0.04 3.06 3.15 2qcoA1 TYR 120 HB3 0.03 -0.02 0.18 -0.04 2.98 3.13 2qcoA1 TYR 120 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 2qcoA1 TYR 120 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 2qcoA1 ASP 121 H 0.10 0.29 -0.47 -0.55 8.40 7.77 2qcoA1 ASP 121 HA 0.13 0.06 0.57 -0.75 4.63 4.63 2qcoA1 ASP 121 HB2 0.16 0.09 0.12 -0.04 2.71 3.03 2qcoA1 ASP 121 HB3 0.14 0.05 0.15 -0.04 2.70 2.99 2qcoA1 LYS 122 H 0.09 0.14 0.24 -0.55 8.42 8.33 2qcoA1 LYS 122 HA 0.06 0.22 0.54 -0.75 4.32 4.38 2qcoA1 LYS 122 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 2qcoA1 LYS 122 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2qcoA1 LYS 122 HG2 0.05 0.04 0.06 -0.04 1.46 1.57 2qcoA1 LYS 122 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 2qcoA1 LYS 122 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2qcoA1 LYS 122 HD3 0.03 -0.00 0.07 -0.04 1.68 1.73 2qcoA1 LYS 122 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2qcoA1 LYS 122 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2qcoA1 ASP 123 H 0.07 -0.02 -0.02 -0.55 8.40 7.88 2qcoA1 ASP 123 HA -0.04 0.23 0.47 -0.75 4.63 4.53 2qcoA1 ASP 123 HB2 -0.01 -0.11 0.04 -0.04 2.71 2.59 2qcoA1 ASP 123 HB3 -0.29 0.06 0.04 -0.04 2.70 2.46 2qcoA1 ARG 124 H 0.01 0.11 -0.47 -0.55 8.46 7.56 2qcoA1 ARG 124 HA 0.03 0.02 0.27 -0.75 4.34 3.90 2qcoA1 ARG 124 HB2 -0.04 0.23 -0.23 -0.04 1.90 1.82 2qcoA1 ARG 124 HB3 -0.01 -0.13 0.18 -0.04 1.80 1.80 2qcoA1 ARG 124 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2qcoA1 ARG 124 HG3 0.01 0.13 -0.15 -0.04 1.67 1.62 2qcoA1 ARG 124 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 2qcoA1 ARG 124 HD3 -0.00 0.04 -0.06 -0.04 3.22 3.16 2qcoA1 HIS 125 H 0.10 0.08 -0.07 -0.55 8.41 7.98 2qcoA1 HIS 125 HA -0.01 0.21 0.54 -0.75 4.63 4.62 2qcoA1 HIS 125 HB2 0.26 0.01 0.03 -0.04 3.26 3.52 2qcoA1 HIS 125 HB3 0.16 0.04 -0.08 -0.04 3.20 3.28 2qcoA1 HIS 125 HD2 0.14 -0.03 -0.02 -0.04 6.97 7.01 2qcoA1 HIS 125 HE1 0.10 0.07 -0.04 -0.04 7.75 7.84 2qcoA1 LEU 126 H 0.17 0.09 -0.03 -0.55 8.37 8.05 2qcoA1 LEU 126 HA -0.02 0.12 0.47 -0.75 4.35 4.16 2qcoA1 LEU 126 HB2 0.23 -0.00 0.14 -0.04 1.64 1.96 2qcoA1 LEU 126 HB3 0.15 0.07 -0.04 -0.04 1.64 1.78 2qcoA1 LEU 126 HG 0.48 -0.04 0.04 -0.04 1.64 2.08 2qcoA1 LEU 126 HD13 0.14 0.05 -0.02 -0.04 0.93 1.06 2qcoA1 LEU 126 HD23 0.28 -0.01 -0.01 -0.04 0.89 1.10 2qcoA1 ALA 127 H 0.06 0.02 -0.28 -0.55 8.40 7.64 2qcoA1 ALA 127 HA 0.08 0.11 0.45 -0.75 4.34 4.23 2qcoA1 ALA 127 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2qcoA1 ASN 128 H 0.00 0.31 -0.28 -0.55 8.53 8.01 2qcoA1 ASN 128 HA 0.01 0.09 0.46 -0.75 4.76 4.57 2qcoA1 ASN 128 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 2qcoA1 ASN 128 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 2qcoA1 ASN 128 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.97 2qcoA1 ASN 128 HD22 -0.06 -0.07 0.02 -0.04 7.74 7.59 2qcoA1 TRP 129 H 0.06 0.24 -0.40 -0.55 7.97 7.31 2qcoA1 TRP 129 HA -0.13 0.10 0.49 -0.75 4.62 4.32 2qcoA1 TRP 129 HB2 -0.73 0.06 0.08 -0.04 3.23 2.60 2qcoA1 TRP 129 HB3 -0.43 0.04 0.11 -0.04 3.23 2.91 2qcoA1 TRP 129 HD1 -0.07 -0.02 -0.03 -0.04 7.22 7.07 2qcoA1 TRP 129 HE1 -0.00 0.05 -0.03 -0.04 10.20 10.18 2qcoA1 TRP 129 HE3 0.21 0.04 -0.16 -0.04 7.59 7.64 2qcoA1 TRP 129 HZ2 -0.03 0.04 -0.21 -0.04 7.44 7.20 2qcoA1 TRP 129 HZ3 0.48 0.00 -0.07 -0.04 7.13 7.50 2qcoA1 TRP 129 HH2 0.27 -0.00 -0.06 -0.04 7.19 7.35 2qcoA1 ILE 130 H 0.24 0.40 -0.12 -0.55 8.25 8.22 2qcoA1 ILE 130 HA 0.06 0.07 0.39 -0.75 4.18 3.95 2qcoA1 ILE 130 HB 0.19 0.07 0.12 -0.04 1.89 2.23 2qcoA1 ILE 130 HG12 0.67 -0.03 -0.01 -0.04 1.49 2.08 2qcoA1 ILE 130 HG13 0.62 0.06 0.07 -0.04 1.21 1.93 2qcoA1 ILE 130 HG23 0.18 -0.00 -0.14 -0.04 0.93 0.92 2qcoA1 ILE 130 HD13 0.24 -0.01 -0.02 -0.04 0.88 1.05 2qcoA1 GLU 131 H 0.04 0.40 -0.18 -0.55 8.60 8.30 2qcoA1 GLU 131 HA 0.03 0.05 0.35 -0.75 4.29 3.96 2qcoA1 GLU 131 HB2 0.01 0.12 0.09 -0.04 2.09 2.26 2qcoA1 GLU 131 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2qcoA1 GLU 131 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 2qcoA1 GLU 131 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2qcoA1 ASN 132 H -0.12 0.20 -0.59 -0.55 8.53 7.47 2qcoA1 ASN 132 HA -0.09 0.17 0.91 -0.75 4.76 4.98 2qcoA1 ASN 132 HB2 -0.12 0.20 0.11 -0.04 2.88 3.03 2qcoA1 ASN 132 HB3 -0.10 -0.07 0.10 -0.04 2.79 2.68 2qcoA1 ASN 132 HD21 -0.02 -0.08 0.00 -0.04 7.03 6.89 2qcoA1 ASN 132 HD22 -0.02 0.21 0.08 -0.04 7.74 7.96 2qcoA1 ASN 133 H -0.37 0.33 -0.23 -0.55 8.53 7.71 2qcoA1 ASN 133 HA -0.42 0.15 0.89 -0.75 4.76 4.63 2qcoA1 ASN 133 HB2 -1.43 0.20 0.14 -0.04 2.88 1.75 2qcoA1 ASN 133 HB3 -1.00 -0.11 0.18 -0.04 2.79 1.82 2qcoA1 ASN 133 HD21 -0.33 -0.06 -0.08 -0.04 7.03 6.52 2qcoA1 ASN 133 HD22 -0.66 0.30 0.00 -0.04 7.74 7.34 2qcoA1 GLN 134 H -0.15 0.22 -0.32 -0.55 8.47 7.67 2qcoA1 GLN 134 HA 0.31 0.09 0.44 -0.75 4.36 4.45 2qcoA1 GLN 134 HB2 0.06 0.14 0.06 -0.04 2.15 2.37 2qcoA1 GLN 134 HB3 0.03 -0.00 -0.01 -0.04 2.02 1.99 2qcoA1 GLN 134 HG2 0.14 0.01 -0.03 -0.04 2.40 2.48 2qcoA1 GLN 134 HG3 0.31 -0.06 0.02 -0.04 2.39 2.62 2qcoA1 GLN 134 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.96 2qcoA1 GLN 134 HE22 0.18 -0.02 -0.02 -0.04 7.69 7.78 2qcoA1 GLN 135 H -0.16 0.13 -0.19 -0.55 8.47 7.70 2qcoA1 GLN 135 HA -0.11 0.13 0.52 -0.75 4.36 4.15 2qcoA1 GLN 135 HB2 -0.13 0.03 0.07 -0.04 2.15 2.09 2qcoA1 GLN 135 HB3 -0.10 -0.00 0.03 -0.04 2.02 1.91 2qcoA1 GLN 135 HG2 -0.23 0.05 -0.28 -0.04 2.40 1.90 2qcoA1 GLN 135 HG3 -0.14 0.02 -0.05 -0.04 2.39 2.17 2qcoA1 GLN 135 HE21 -0.18 0.30 0.12 -0.04 6.97 7.16 2qcoA1 GLN 135 HE22 -0.20 -0.02 -0.02 -0.04 7.69 7.41 2qcoA1 ASN 136 H -0.39 0.16 -0.50 -0.55 8.53 7.25 2qcoA1 ASN 136 HA -0.54 0.16 0.60 -0.75 4.76 4.23 2qcoA1 ASN 136 HB2 -0.54 0.09 0.05 -0.04 2.88 2.44 2qcoA1 ASN 136 HB3 -0.37 -0.02 0.00 -0.04 2.79 2.37 2qcoA1 ASN 136 HD21 -0.21 -0.01 -0.01 -0.04 7.03 6.76 2qcoA1 ASN 136 HD22 -0.23 0.00 -0.01 -0.04 7.74 7.47 2qcoA1 PHE 137 H -0.17 0.19 -0.29 -0.55 8.34 7.51 2qcoA1 PHE 137 HA 0.19 0.09 0.51 -0.75 4.62 4.65 2qcoA1 PHE 137 HB2 0.13 0.13 0.09 -0.04 3.15 3.46 2qcoA1 PHE 137 HB3 0.41 -0.16 0.08 -0.04 3.06 3.35 2qcoA1 PHE 137 HD2 0.21 0.01 0.09 -0.04 7.28 7.55 2qcoA1 PHE 137 HE2 0.17 0.03 -0.05 -0.04 7.38 7.48 2qcoA1 PHE 137 HZ -0.08 -0.06 -0.05 -0.04 7.32 7.09 2qcoA1 SER 138 H 0.56 0.16 0.16 -0.55 8.46 8.80 2qcoA1 SER 138 HA 0.36 0.18 0.32 -0.75 4.49 4.59 2qcoA1 SER 138 HB2 0.31 0.02 0.10 -0.04 3.95 4.34 2qcoA1 SER 138 HB3 0.35 0.07 0.06 -0.04 3.93 4.37 2qcoA1 TYR 139 H 0.49 0.11 -0.27 -0.55 8.29 8.06 2qcoA1 TYR 139 HA 0.16 0.12 0.53 -0.75 4.56 4.61 2qcoA1 TYR 139 HB2 0.07 0.04 -0.13 -0.04 3.06 3.00 2qcoA1 TYR 139 HB3 0.14 0.01 0.02 -0.04 2.98 3.11 2qcoA1 TYR 139 HD2 0.13 -0.07 -0.13 -0.04 7.15 7.03 2qcoA1 TYR 139 HE2 0.13 0.00 -0.02 -0.04 6.85 6.93 2qcoA1 ASN 140 H -0.21 0.37 -0.33 -0.55 8.53 7.82 2qcoA1 ASN 140 HA -0.12 0.02 0.43 -0.75 4.76 4.33 2qcoA1 ASN 140 HB2 0.11 0.23 0.00 -0.04 2.88 3.17 2qcoA1 ASN 140 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 2qcoA1 ASN 140 HD21 -0.23 0.48 0.21 -0.04 7.03 7.45 2qcoA1 ASN 140 HD22 -0.10 0.31 -0.15 -0.04 7.74 7.77 2qcoA1 ILE 141 H 0.13 0.28 -0.44 -0.55 8.25 7.67 2qcoA1 ILE 141 HA 0.11 0.10 0.47 -0.75 4.18 4.11 2qcoA1 ILE 141 HB 0.37 0.07 0.09 -0.04 1.89 2.37 2qcoA1 ILE 141 HG12 -0.52 0.01 0.00 -0.04 1.49 0.93 2qcoA1 ILE 141 HG13 -0.17 -0.06 0.02 -0.04 1.21 0.97 2qcoA1 ILE 141 HG23 0.29 -0.00 -0.11 -0.04 0.93 1.06 2qcoA1 ILE 141 HD13 -0.26 0.01 0.06 -0.04 0.88 0.66 2qcoA1 LEU 142 H -0.06 0.23 -0.12 -0.55 8.37 7.87 2qcoA1 LEU 142 HA -0.18 0.07 0.47 -0.75 4.35 3.96 2qcoA1 LEU 142 HB2 -0.14 0.13 0.17 -0.04 1.64 1.76 2qcoA1 LEU 142 HB3 -0.14 -0.02 0.00 -0.04 1.64 1.44 2qcoA1 LEU 142 HG -1.86 0.01 0.04 -0.04 1.64 -0.21 2qcoA1 LEU 142 HD13 -0.53 0.01 0.03 -0.04 0.93 0.40 2qcoA1 LEU 142 HD23 -0.87 0.00 -0.02 -0.04 0.89 -0.03 2qcoA1 MET 143 H 0.11 0.36 -0.23 -0.55 8.47 8.16 2qcoA1 MET 143 HA 0.30 0.08 0.30 -0.75 4.52 4.45 2qcoA1 MET 143 HB2 0.16 0.06 0.07 -0.04 2.15 2.39 2qcoA1 MET 143 HB3 0.07 0.16 0.02 -0.04 2.03 2.25 2qcoA1 MET 143 HG2 0.09 0.03 -0.13 -0.04 2.63 2.58 2qcoA1 MET 143 HG3 0.14 -0.09 -0.41 -0.04 2.56 2.16 2qcoA1 MET 143 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2qcoA1 GLY 144 H 0.07 0.35 -0.46 -0.55 8.43 7.84 2qcoA1 GLY 144 HA2 -0.01 0.05 0.52 -0.51 4.01 4.06 2qcoA1 GLY 144 HA3 -0.06 0.10 0.27 -0.51 4.01 3.81 2qcoA1 PHE 145 H 0.10 0.31 -0.16 -0.55 8.34 8.03 2qcoA1 PHE 145 HA -0.11 0.06 0.47 -0.75 4.62 4.29 2qcoA1 PHE 145 HB2 -0.43 0.10 0.18 -0.04 3.15 2.96 2qcoA1 PHE 145 HB3 -0.38 -0.06 -0.03 -0.04 3.06 2.55 2qcoA1 PHE 145 HD2 -0.14 0.12 0.01 -0.04 7.28 7.23 2qcoA1 PHE 145 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.19 2qcoA1 PHE 145 HZ -0.07 0.11 -0.12 -0.04 7.32 7.19 2qcoA1 PHE 146 H 0.03 0.47 -0.14 -0.55 8.34 8.14 2qcoA1 PHE 146 HA 0.04 -0.00 0.51 -0.75 4.62 4.41 2qcoA1 PHE 146 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 2qcoA1 PHE 146 HB3 0.01 0.19 0.05 -0.04 3.06 3.27 2qcoA1 PHE 146 HD2 0.02 -0.00 -0.12 -0.04 7.28 7.13 2qcoA1 PHE 146 HE2 -0.02 -0.05 -0.12 -0.04 7.38 7.15 2qcoA1 PHE 146 HZ -0.24 0.00 -0.10 -0.04 7.32 6.94 2qcoA1 LYS 147 H 0.10 0.24 -0.35 -0.55 8.42 7.86 2qcoA1 LYS 147 HA 0.06 0.08 0.58 -0.75 4.32 4.30 2qcoA1 LYS 147 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2qcoA1 LYS 147 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2qcoA1 LYS 147 HG2 0.03 0.04 0.13 -0.04 1.46 1.61 2qcoA1 LYS 147 HG3 0.07 -0.02 0.08 -0.04 1.46 1.55 2qcoA1 LYS 147 HD2 0.04 0.06 -0.02 -0.04 1.69 1.73 2qcoA1 LYS 147 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 2qcoA1 LYS 147 HE2 0.04 -0.10 0.02 -0.04 2.99 2.91 2qcoA1 LYS 147 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 2qcoA1 GLN 148 H -0.01 0.29 -0.20 -0.55 8.47 8.02 2qcoA1 GLN 148 HA -0.01 0.08 0.56 -0.75 4.36 4.23 2qcoA1 GLN 148 HB2 -0.08 0.05 0.08 -0.04 2.15 2.15 2qcoA1 GLN 148 HB3 -0.05 -0.07 0.08 -0.04 2.02 1.94 2qcoA1 GLN 148 HG2 -0.09 0.16 0.06 -0.04 2.40 2.49 2qcoA1 GLN 148 HG3 -0.16 -0.06 0.01 -0.04 2.39 2.14 2qcoA1 GLN 148 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.88 2qcoA1 GLN 148 HE22 -0.05 -0.01 0.04 -0.04 7.69 7.64 2qcoA1 GLN 149 H 0.05 0.13 -0.68 -0.55 8.47 7.42 2qcoA1 GLN 149 HA 0.04 0.02 0.53 -0.75 4.36 4.19 2qcoA1 GLN 149 HB2 0.09 0.17 0.10 -0.04 2.15 2.47 2qcoA1 GLN 149 HB3 0.10 -0.01 -0.03 -0.04 2.02 2.04 2qcoA1 GLN 149 HG2 0.10 -0.05 0.04 -0.04 2.40 2.45 2qcoA1 GLN 149 HG3 0.06 -0.17 0.12 -0.04 2.39 2.36 2qcoA1 GLN 149 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2qcoA1 GLN 149 HE22 0.03 -0.06 0.04 -0.04 7.69 7.67 2qcoA1 ASN 150 H 0.03 0.08 0.14 -0.55 8.53 8.24 2qcoA1 ASN 150 HA 0.02 0.21 0.40 -0.75 4.76 4.65 2qcoA1 ASN 150 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 2qcoA1 ASN 150 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 2qcoA1 ASN 150 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2qcoA1 ASN 150 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 2qcoA1 ASN 151 H 0.06 0.03 -0.26 -0.55 8.53 7.81 2qcoA1 ASN 151 HA 0.05 0.08 0.58 -0.75 4.76 4.71 2qcoA1 ASN 151 HB2 0.06 0.06 0.09 -0.04 2.88 3.06 2qcoA1 ASN 151 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 2qcoA1 ASN 151 HD21 0.05 0.07 0.08 -0.04 7.03 7.19 2qcoA1 ASN 151 HD22 0.05 0.07 0.18 -0.04 7.74 8.00 2qcoA1 SER 152 H 0.05 0.18 0.23 -0.55 8.46 8.37 2qcoA1 SER 152 HA 0.03 0.20 0.48 -0.75 4.49 4.44 2qcoA1 SER 152 HB2 0.05 -0.03 0.12 -0.04 3.95 4.04 2qcoA1 SER 152 HB3 0.03 0.03 0.07 -0.04 3.93 4.02 2qcoA1 TYR 153 H 0.16 0.07 -0.07 -0.55 8.29 7.90 2qcoA1 TYR 153 HA -0.02 0.11 0.49 -0.75 4.56 4.38 2qcoA1 TYR 153 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 2qcoA1 TYR 153 HB3 -0.03 -0.03 0.05 -0.04 2.98 2.94 2qcoA1 TYR 153 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.96 2qcoA1 TYR 153 HE2 -0.11 0.03 -0.04 -0.04 6.85 6.69 2qcoA1 MET 154 H 0.10 0.07 -0.34 -0.55 8.47 7.76 2qcoA1 MET 154 HA -0.16 0.06 0.38 -0.75 4.52 4.06 2qcoA1 MET 154 HB2 0.12 0.14 0.03 -0.04 2.15 2.40 2qcoA1 MET 154 HB3 0.23 0.04 0.07 -0.04 2.03 2.33 2qcoA1 MET 154 HG2 0.14 0.04 -0.04 -0.04 2.63 2.74 2qcoA1 MET 154 HG3 0.19 -0.14 -0.03 -0.04 2.56 2.54 2qcoA1 MET 154 HE3 0.10 0.00 0.00 -0.04 2.10 2.16 2qcoA1 LYS 155 H 0.01 0.16 -0.37 -0.55 8.42 7.67 2qcoA1 LYS 155 HA 0.04 0.14 0.44 -0.75 4.32 4.19 2qcoA1 LYS 155 HB2 0.03 0.21 0.12 -0.04 1.87 2.19 2qcoA1 LYS 155 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2qcoA1 LYS 155 HG2 0.03 0.06 0.20 -0.04 1.46 1.70 2qcoA1 LYS 155 HG3 0.02 0.05 0.04 -0.04 1.46 1.54 2qcoA1 LYS 155 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2qcoA1 LYS 155 HD3 0.01 -0.08 0.00 -0.04 1.68 1.57 2qcoA1 LYS 155 HE2 0.01 0.03 0.07 -0.04 2.99 3.06 2qcoA1 LYS 155 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2qcoA1 LYS 156 H -0.05 0.36 -0.09 -0.55 8.42 8.09 2qcoA1 LYS 156 HA -0.03 0.13 0.59 -0.75 4.32 4.26 2qcoA1 LYS 156 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.85 2qcoA1 LYS 156 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 2qcoA1 LYS 156 HG2 -0.07 0.19 0.19 -0.04 1.46 1.73 2qcoA1 LYS 156 HG3 -0.13 -0.01 -0.11 -0.04 1.46 1.17 2qcoA1 LYS 156 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2qcoA1 LYS 156 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 2qcoA1 LYS 156 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2qcoA1 LYS 156 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2qcoA1 ASN 157 H -0.21 0.34 -0.28 -0.55 8.53 7.84 2qcoA1 ASN 157 HA -0.14 0.14 0.79 -0.75 4.76 4.79 2qcoA1 ASN 157 HB2 -0.56 0.20 0.10 -0.04 2.88 2.59 2qcoA1 ASN 157 HB3 -0.31 -0.12 0.16 -0.04 2.79 2.48 2qcoA1 ASN 157 HD21 -0.12 0.01 -0.06 -0.04 7.03 6.82 2qcoA1 ASN 157 HD22 -0.14 -0.02 -0.02 -0.04 7.74 7.52 2qcoA1 ALA 158 H -0.07 0.32 -0.65 -0.55 8.40 7.45 2qcoA1 ALA 158 HA -0.13 0.09 0.25 -0.75 4.34 3.80 2qcoA1 ALA 158 HB3 0.08 0.08 0.07 -0.04 1.41 1.59 2qcoA1 GLU 159 H 0.00 0.18 -0.17 -0.55 8.60 8.06 2qcoA1 GLU 159 HA 0.16 0.09 0.50 -0.75 4.29 4.28 2qcoA1 GLU 159 HB2 0.08 0.06 0.06 -0.04 2.09 2.25 2qcoA1 GLU 159 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 2qcoA1 GLU 159 HG2 0.08 -0.03 -0.13 -0.04 2.34 2.22 2qcoA1 GLU 159 HG3 0.36 -0.00 0.00 -0.04 2.34 2.65 2qcoA1 LYS 160 H -0.06 0.15 -0.20 -0.55 8.42 7.76 2qcoA1 LYS 160 HA -0.06 0.05 0.40 -0.75 4.32 3.96 2qcoA1 LYS 160 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.84 2qcoA1 LYS 160 HB3 -0.11 0.11 0.06 -0.04 1.79 1.81 2qcoA1 LYS 160 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 2qcoA1 LYS 160 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 2qcoA1 LYS 160 HD2 -0.05 0.00 0.01 -0.04 1.69 1.61 2qcoA1 LYS 160 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 2qcoA1 LYS 160 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 2qcoA1 LYS 160 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2qcoA1 LEU 161 H -0.18 0.63 -0.13 -0.55 8.37 8.14 2qcoA1 LEU 161 HA -0.00 0.06 0.54 -0.75 4.35 4.19 2qcoA1 LEU 161 HB2 -0.73 0.11 0.02 -0.04 1.64 1.00 2qcoA1 LEU 161 HB3 -0.44 -0.03 -0.02 -0.04 1.64 1.11 2qcoA1 LEU 161 HG -0.31 0.01 0.01 -0.04 1.64 1.31 2qcoA1 LEU 161 HD13 -0.49 0.01 -0.14 -0.04 0.93 0.26 2qcoA1 LEU 161 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.66 2qcoA1 ALA 162 H -0.06 0.41 -0.22 -0.55 8.40 7.99 2qcoA1 ALA 162 HA 0.18 0.03 0.51 -0.75 4.34 4.30 2qcoA1 ALA 162 HB3 0.26 0.05 0.10 -0.04 1.41 1.78 2qcoA1 VAL 163 H -0.01 0.54 -0.13 -0.55 8.24 8.08 2qcoA1 VAL 163 HA -0.13 -0.00 0.52 -0.75 4.13 3.76 2qcoA1 VAL 163 HB -0.12 0.11 0.14 -0.04 2.12 2.21 2qcoA1 VAL 163 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 2qcoA1 VAL 163 HG23 -0.51 0.01 0.02 -0.04 0.95 0.43 2qcoA1 LEU 164 H 0.00 0.39 -0.28 -0.55 8.37 7.94 2qcoA1 LEU 164 HA 0.01 0.02 0.40 -0.75 4.35 4.03 2qcoA1 LEU 164 HB2 0.07 0.30 0.26 -0.04 1.64 2.23 2qcoA1 LEU 164 HB3 0.27 0.06 0.07 -0.04 1.64 2.00 2qcoA1 LEU 164 HG 0.04 -0.02 0.03 -0.04 1.64 1.65 2qcoA1 LEU 164 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 2qcoA1 LEU 164 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2qcoA1 PHE 165 H 0.07 0.53 -0.15 -0.55 8.34 8.24 2qcoA1 PHE 165 HA -0.29 0.04 0.37 -0.75 4.62 3.99 2qcoA1 PHE 165 HB2 -0.92 0.09 0.12 -0.04 3.15 2.39 2qcoA1 PHE 165 HB3 -0.34 0.05 0.10 -0.04 3.06 2.83 2qcoA1 PHE 165 HD2 -0.80 0.02 -0.10 -0.04 7.28 6.36 2qcoA1 PHE 165 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 2qcoA1 PHE 165 HZ -0.06 0.03 -0.06 -0.04 7.32 7.18 2qcoA1 CYS 166 H -0.05 0.39 -0.30 -0.55 8.50 7.99 2qcoA1 CYS 166 HA -0.49 0.04 0.53 -0.75 4.58 3.91 2qcoA1 CYS 166 HB2 -0.07 0.13 0.15 -0.04 2.97 3.14 2qcoA1 CYS 166 HB3 -0.13 -0.07 0.01 -0.04 2.97 2.74 2qcoA1 THR 167 H -0.06 0.48 -0.20 -0.55 8.28 7.95 2qcoA1 THR 167 HA -0.01 -0.05 0.48 -0.75 4.39 4.06 2qcoA1 THR 167 HB -0.02 0.14 0.15 -0.04 4.32 4.55 2qcoA1 THR 167 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 2qcoA1 MET 168 H -0.07 0.48 -0.11 -0.55 8.47 8.22 2qcoA1 MET 168 HA 0.05 0.06 0.38 -0.75 4.52 4.25 2qcoA1 MET 168 HB2 -0.20 0.07 0.10 -0.04 2.15 2.08 2qcoA1 MET 168 HB3 -0.04 -0.04 0.01 -0.04 2.03 1.92 2qcoA1 MET 168 HG2 0.06 -0.03 0.01 -0.04 2.63 2.62 2qcoA1 MET 168 HG3 0.03 0.12 0.05 -0.04 2.56 2.72 2qcoA1 MET 168 HE3 0.12 0.02 -0.03 -0.04 2.10 2.16 2qcoA1 LEU 169 H -0.09 0.19 -0.40 -0.55 8.37 7.52 2qcoA1 LEU 169 HA 0.33 0.10 0.59 -0.75 4.35 4.61 2qcoA1 LEU 169 HB2 0.14 0.04 0.11 -0.04 1.64 1.89 2qcoA1 LEU 169 HB3 0.20 -0.06 -0.02 -0.04 1.64 1.72 2qcoA1 LEU 169 HG -0.54 0.10 0.03 -0.04 1.64 1.19 2qcoA1 LEU 169 HD13 -0.26 -0.02 0.02 -0.04 0.93 0.63 2qcoA1 LEU 169 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2qcoA1 LYS 170 H 0.13 0.47 0.03 -0.55 8.42 8.50 2qcoA1 LYS 170 HA -0.09 0.01 0.37 -0.75 4.32 3.86 2qcoA1 LYS 170 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.78 2qcoA1 LYS 170 HB3 -0.01 0.10 0.21 -0.04 1.79 2.05 2qcoA1 LYS 170 HG2 -0.19 -0.10 -0.29 -0.04 1.46 0.84 2qcoA1 LYS 170 HG3 -1.08 -0.03 0.01 -0.04 1.46 0.32 2qcoA1 LYS 170 HD2 -0.47 -0.01 -0.02 -0.04 1.69 1.14 2qcoA1 LYS 170 HD3 -0.10 0.03 -0.04 -0.04 1.68 1.52 2qcoA1 LYS 170 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2qcoA1 LYS 170 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.80 2qcoA1 GLU 171 H 0.05 0.64 0.06 -0.55 8.60 8.81 2qcoA1 GLU 171 HA 0.04 -0.18 0.76 -0.75 4.29 4.16 2qcoA1 GLU 171 HB2 -0.01 0.17 0.08 -0.04 2.09 2.29 2qcoA1 GLU 171 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 2qcoA1 GLU 171 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.16 2qcoA1 GLU 171 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2qcoA1 PRO 172 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 2qcoA1 PRO 172 HB2 -0.04 0.01 0.14 -0.04 2.28 2.35 2qcoA1 PRO 172 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 2qcoA1 PRO 172 HG2 -0.27 0.04 0.01 -0.04 2.03 1.76 2qcoA1 PRO 172 HG3 -0.14 0.05 0.04 -0.04 2.03 1.94 2qcoA1 PRO 172 HD2 -0.91 0.09 0.12 -0.04 3.68 2.94 2qcoA1 PRO 172 HD3 -0.23 0.22 0.40 -0.04 3.65 4.00 2qcoA1 TYR 173 H -0.08 0.33 -0.05 -0.55 8.29 7.93 2qcoA1 TYR 173 HA -0.01 0.08 0.43 -0.75 4.56 4.30 2qcoA1 TYR 173 HB2 -0.04 0.19 0.10 -0.04 3.06 3.27 2qcoA1 TYR 173 HB3 -0.05 -0.00 0.02 -0.04 2.98 2.91 2qcoA1 TYR 173 HD2 -0.09 0.11 -0.14 -0.04 7.15 6.98 2qcoA1 TYR 173 HE2 -0.09 0.06 -0.03 -0.04 6.85 6.75 2qcoA1 HIS 174 H 0.21 0.60 0.18 -0.55 8.41 8.84 2qcoA1 HIS 174 HA 0.06 0.13 0.54 -0.75 4.63 4.61 2qcoA1 HIS 174 HB2 -0.02 0.11 0.13 -0.04 3.26 3.43 2qcoA1 HIS 174 HB3 -0.01 -0.05 -0.01 -0.04 3.20 3.09 2qcoA1 HIS 174 HD2 0.26 0.13 0.02 -0.04 6.97 7.34 2qcoA1 HIS 174 HE1 0.19 -0.03 -0.01 -0.04 7.75 7.86 2qcoA1 HIS 175 H 0.19 0.05 -0.39 -0.55 8.41 7.72 2qcoA1 HIS 175 HA 0.02 0.07 0.45 -0.75 4.63 4.42 2qcoA1 HIS 175 HB2 0.10 -0.05 0.05 -0.04 3.26 3.31 2qcoA1 HIS 175 HB3 0.01 0.17 0.06 -0.04 3.20 3.40 2qcoA1 HIS 175 HD2 0.01 0.04 -0.07 -0.04 6.97 6.90 2qcoA1 HIS 175 HE1 0.09 0.01 0.00 -0.04 7.75 7.81 2qcoA1 LEU 176 H 0.02 0.36 -0.26 -0.55 8.37 7.94 2qcoA1 LEU 176 HA -0.13 0.05 0.64 -0.75 4.35 4.15 2qcoA1 LEU 176 HB2 0.00 0.13 0.16 -0.04 1.64 1.90 2qcoA1 LEU 176 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 2qcoA1 LEU 176 HG 0.01 0.04 0.02 -0.04 1.64 1.66 2qcoA1 LEU 176 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2qcoA1 LEU 176 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2qcoA1 ASN 177 H -0.07 0.44 -0.12 -0.55 8.53 8.23 2qcoA1 ASN 177 HA -0.08 -0.03 0.51 -0.75 4.76 4.41 2qcoA1 ASN 177 HB2 -0.15 0.03 0.18 -0.04 2.88 2.90 2qcoA1 ASN 177 HB3 -0.08 -0.03 -0.00 -0.04 2.79 2.63 2qcoA1 ASN 177 HD21 0.07 -0.09 -0.16 -0.04 7.03 6.81 2qcoA1 ASN 177 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.72 2qcoA1 VAL 178 H -0.33 0.40 -0.20 -0.55 8.24 7.56 2qcoA1 VAL 178 HA -0.28 0.09 0.42 -0.75 4.13 3.60 2qcoA1 VAL 178 HB -0.69 0.03 0.11 -0.04 2.12 1.52 2qcoA1 VAL 178 HG13 -0.85 -0.00 -0.28 -0.04 0.97 -0.20 2qcoA1 VAL 178 HG23 -0.64 0.03 0.06 -0.04 0.95 0.37 2qcoA1 LEU 179 H -0.28 0.28 -0.17 -0.55 8.37 7.65 2qcoA1 LEU 179 HA -0.13 0.07 0.40 -0.75 4.35 3.93 2qcoA1 LEU 179 HB2 -0.23 0.06 0.21 -0.04 1.64 1.64 2qcoA1 LEU 179 HB3 -0.11 -0.02 -0.00 -0.04 1.64 1.47 2qcoA1 LEU 179 HG -0.21 0.01 0.08 -0.04 1.64 1.49 2qcoA1 LEU 179 HD13 -0.29 -0.01 0.02 -0.04 0.93 0.61 2qcoA1 LEU 179 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2qcoA1 ILE 180 H -0.12 0.34 -0.02 -0.55 8.25 7.90 2qcoA1 ILE 180 HA -0.06 0.21 0.79 -0.75 4.18 4.38 2qcoA1 ILE 180 HB -0.04 -0.01 0.13 -0.04 1.89 1.93 2qcoA1 ILE 180 HG12 -0.07 -0.05 0.09 -0.04 1.49 1.42 2qcoA1 ILE 180 HG13 -0.05 0.10 -0.17 -0.04 1.21 1.04 2qcoA1 ILE 180 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2qcoA1 ILE 180 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2qcoA1 ASN 181 H -0.10 0.20 -0.40 -0.55 8.53 7.69 2qcoA1 ASN 181 HA -0.07 0.25 0.35 -0.75 4.76 4.53 2qcoA1 ASN 181 HB2 -0.05 0.05 -0.19 -0.04 2.88 2.65 2qcoA1 ASN 181 HB3 -0.04 -0.07 0.19 -0.04 2.79 2.83 2qcoA1 ASN 181 HD21 -0.06 -0.04 -0.00 -0.04 7.03 6.89 2qcoA1 ASN 181 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.61 2qcoA1 ALA 182 H -0.06 0.19 -0.07 -0.55 8.40 7.91 2qcoA1 ALA 182 HA -0.02 0.11 0.48 -0.75 4.34 4.16 2qcoA1 ALA 182 HB3 -0.01 -0.02 -0.17 -0.04 1.41 1.17 2qcoA1 PRO 183 HA -0.02 0.03 0.45 -0.51 4.44 4.39 2qcoA1 PRO 183 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.23 2qcoA1 PRO 183 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 2qcoA1 PRO 183 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 2qcoA1 PRO 183 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2qcoA1 PRO 183 HD2 -0.00 0.04 0.19 -0.04 3.68 3.86 2qcoA1 PRO 183 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 2qcoA1 LEU 184 H -0.02 0.07 0.13 -0.55 8.37 8.01 2qcoA1 LEU 184 HA -0.01 0.10 0.52 -0.75 4.35 4.20 2qcoA1 LEU 184 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 2qcoA1 LEU 184 HB3 -0.01 0.13 0.03 -0.04 1.64 1.75 2qcoA1 LEU 184 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 2qcoA1 LEU 184 HD13 -0.01 0.02 -0.31 -0.04 0.93 0.60 2qcoA1 LEU 184 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2qcoA1 LYS 185 H -0.04 0.13 0.13 -0.55 8.42 8.08 2qcoA1 LYS 185 HA -0.06 0.03 0.54 -0.75 4.32 4.07 2qcoA1 LYS 185 HB2 -0.09 0.03 0.08 -0.04 1.87 1.86 2qcoA1 LYS 185 HB3 -0.08 -0.03 -0.14 -0.04 1.79 1.50 2qcoA1 LYS 185 HG2 -0.16 -0.04 -0.02 -0.04 1.46 1.20 2qcoA1 LYS 185 HG3 -0.22 0.05 -0.01 -0.04 1.46 1.24 2qcoA1 LYS 185 HD2 -0.36 0.04 -0.06 -0.04 1.69 1.27 2qcoA1 LYS 185 HD3 -0.18 -0.02 -0.38 -0.04 1.68 1.07 2qcoA1 LYS 185 HE2 -0.56 0.02 -0.00 -0.04 2.99 2.41 2qcoA1 LYS 185 HE3 -0.32 -0.05 -0.03 -0.04 2.99 2.55 2qcoA1 ASN 186 H -0.03 0.08 0.20 -0.55 8.53 8.23 2qcoA1 ASN 186 HA -0.02 0.27 0.74 -0.75 4.76 5.00 2qcoA1 ASN 186 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 2qcoA1 ASN 186 HB3 -0.02 0.16 0.14 -0.04 2.79 3.03 2qcoA1 ASN 186 HD21 -0.02 0.04 0.05 -0.04 7.03 7.06 2qcoA1 ASN 186 HD22 -0.02 0.13 0.08 -0.04 7.74 7.89 2qcoA1 LYS 187 H -0.01 0.23 0.17 -0.55 8.42 8.25 2qcoA1 LYS 187 HA -0.00 0.13 0.27 -0.75 4.32 3.97 2qcoA1 LYS 187 HB2 0.00 -0.01 0.12 -0.04 1.87 1.93 2qcoA1 LYS 187 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 2qcoA1 LYS 187 HG2 0.00 0.06 0.06 -0.04 1.46 1.54 2qcoA1 LYS 187 HG3 -0.00 0.01 0.11 -0.04 1.46 1.54 2qcoA1 LYS 187 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 2qcoA1 LYS 187 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2qcoA1 LYS 187 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2qcoA1 LYS 187 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2qcoA1 LYS 188 H -0.01 0.06 -0.28 -0.55 8.42 7.65 2qcoA1 LYS 188 HA 0.01 0.14 0.61 -0.75 4.32 4.32 2qcoA1 LYS 188 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 2qcoA1 LYS 188 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 2qcoA1 LYS 188 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2qcoA1 LYS 188 HG3 0.00 0.04 0.01 -0.04 1.46 1.46 2qcoA1 LYS 188 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 2qcoA1 LYS 188 HD3 0.00 -0.03 -0.24 -0.04 1.68 1.37 2qcoA1 LYS 188 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 2qcoA1 LYS 188 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 2qcoA1 GLU 189 H -0.02 0.10 -0.11 -0.55 8.60 8.03 2qcoA1 GLU 189 HA -0.02 0.08 0.50 -0.75 4.29 4.10 2qcoA1 GLU 189 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 2qcoA1 GLU 189 HB3 -0.09 0.07 0.04 -0.04 1.99 1.97 2qcoA1 GLU 189 HG2 -0.04 0.06 0.04 -0.04 2.34 2.35 2qcoA1 GLU 189 HG3 -0.03 -0.09 0.05 -0.04 2.34 2.23 2qcoA1 GLN 190 H -0.01 0.46 -0.26 -0.55 8.47 8.11 2qcoA1 GLN 190 HA 0.00 0.10 0.46 -0.75 4.36 4.16 2qcoA1 GLN 190 HB2 0.01 0.04 0.02 -0.04 2.15 2.18 2qcoA1 GLN 190 HB3 0.03 -0.01 -0.11 -0.04 2.02 1.88 2qcoA1 GLN 190 HG2 -0.01 0.03 -0.14 -0.04 2.40 2.24 2qcoA1 GLN 190 HG3 -0.02 0.05 -0.33 -0.04 2.39 2.04 2qcoA1 GLN 190 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.84 2qcoA1 GLN 190 HE22 -0.01 0.50 -0.23 -0.04 7.69 7.90 2qcoA1 LYS 191 H 0.02 0.40 -0.18 -0.55 8.42 8.11 2qcoA1 LYS 191 HA 0.05 0.02 0.45 -0.75 4.32 4.09 2qcoA1 LYS 191 HB2 0.02 0.11 0.18 -0.04 1.87 2.15 2qcoA1 LYS 191 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 2qcoA1 LYS 191 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 2qcoA1 LYS 191 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2qcoA1 LYS 191 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2qcoA1 LYS 191 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2qcoA1 LYS 191 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2qcoA1 LYS 191 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2qcoA1 GLU 192 H 0.03 0.37 -0.29 -0.55 8.60 8.17 2qcoA1 GLU 192 HA 0.06 0.04 0.47 -0.75 4.29 4.10 2qcoA1 GLU 192 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 2qcoA1 GLU 192 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 2qcoA1 GLU 192 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 2qcoA1 GLU 192 HG3 0.02 0.11 0.06 -0.04 2.34 2.48 2qcoA1 HIS 193 H 0.11 0.38 -0.27 -0.55 8.41 8.08 2qcoA1 HIS 193 HA 0.04 0.06 0.49 -0.75 4.63 4.47 2qcoA1 HIS 193 HB2 -0.13 0.06 0.13 -0.04 3.26 3.29 2qcoA1 HIS 193 HB3 -0.06 0.07 0.13 -0.04 3.20 3.30 2qcoA1 HIS 193 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.83 2qcoA1 HIS 193 HE1 0.35 0.03 0.05 -0.04 7.75 8.13 2qcoA1 VAL 194 H 0.09 0.47 -0.12 -0.55 8.24 8.13 2qcoA1 VAL 194 HA -0.02 0.06 0.48 -0.75 4.13 3.90 2qcoA1 VAL 194 HB 0.07 0.08 0.15 -0.04 2.12 2.37 2qcoA1 VAL 194 HG13 0.11 0.00 -0.07 -0.04 0.97 0.97 2qcoA1 VAL 194 HG23 0.09 0.05 -0.13 -0.04 0.95 0.93 2qcoA1 GLU 195 H 0.07 0.50 -0.12 -0.55 8.60 8.50 2qcoA1 GLU 195 HA 0.07 -0.02 0.41 -0.75 4.29 3.99 2qcoA1 GLU 195 HB2 0.08 0.15 0.11 -0.04 2.09 2.38 2qcoA1 GLU 195 HB3 0.07 -0.03 0.03 -0.04 1.99 2.01 2qcoA1 GLU 195 HG2 0.05 -0.07 0.04 -0.04 2.34 2.32 2qcoA1 GLU 195 HG3 0.05 0.08 0.10 -0.04 2.34 2.53 2qcoA1 PHE 196 H 0.16 0.27 -0.52 -0.55 8.34 7.70 2qcoA1 PHE 196 HA 0.00 0.04 0.57 -0.75 4.62 4.48 2qcoA1 PHE 196 HB2 0.00 0.12 0.15 -0.04 3.15 3.37 2qcoA1 PHE 196 HB3 -0.11 0.13 0.19 -0.04 3.06 3.22 2qcoA1 PHE 196 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.19 2qcoA1 PHE 196 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.37 2qcoA1 PHE 196 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2qcoA1 VAL 197 H -0.03 0.58 -0.04 -0.55 8.24 8.20 2qcoA1 VAL 197 HA -0.09 0.05 0.47 -0.75 4.13 3.81 2qcoA1 VAL 197 HB -0.20 0.07 0.21 -0.04 2.12 2.15 2qcoA1 VAL 197 HG13 -0.31 -0.02 -0.15 -0.04 0.97 0.45 2qcoA1 VAL 197 HG23 -0.31 0.03 -0.07 -0.04 0.95 0.55 2qcoA1 VAL 198 H 0.06 0.75 0.01 -0.55 8.24 8.51 2qcoA1 VAL 198 HA 0.34 0.00 0.37 -0.75 4.13 4.08 2qcoA1 VAL 198 HB 0.10 0.08 0.10 -0.04 2.12 2.36 2qcoA1 VAL 198 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2qcoA1 VAL 198 HG23 0.25 0.01 -0.07 -0.04 0.95 1.10 2qcoA1 ASN 199 H 0.01 0.40 -0.39 -0.55 8.53 8.00 2qcoA1 ASN 199 HA 0.02 -0.04 0.47 -0.75 4.76 4.46 2qcoA1 ASN 199 HB2 -0.01 0.08 0.15 -0.04 2.88 3.06 2qcoA1 ASN 199 HB3 -0.12 0.15 0.14 -0.04 2.79 2.92 2qcoA1 ASN 199 HD21 -0.04 -0.05 -0.06 -0.04 7.03 6.83 2qcoA1 ASN 199 HD22 -0.12 0.06 -0.05 -0.04 7.74 7.60 2qcoA1 VAL 200 H -0.12 0.41 -0.16 -0.55 8.24 7.82 2qcoA1 VAL 200 HA -0.08 0.29 0.55 -0.75 4.13 4.13 2qcoA1 VAL 200 HB -0.11 0.08 0.12 -0.04 2.12 2.17 2qcoA1 VAL 200 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 2qcoA1 VAL 200 HG23 -0.45 0.06 0.05 -0.04 0.95 0.57 2qcoA1 PHE 201 H 0.20 0.53 -0.14 -0.55 8.34 8.37 2qcoA1 PHE 201 HA 0.04 0.04 0.43 -0.75 4.62 4.37 2qcoA1 PHE 201 HB2 0.19 0.08 0.05 -0.04 3.15 3.43 2qcoA1 PHE 201 HB3 0.18 0.01 0.10 -0.04 3.06 3.30 2qcoA1 PHE 201 HD2 0.09 0.01 -0.11 -0.04 7.28 7.22 2qcoA1 PHE 201 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 2qcoA1 PHE 201 HZ -0.18 -0.05 -0.02 -0.04 7.32 7.03 2qcoA1 LEU 202 H 0.15 0.45 -0.10 -0.55 8.37 8.33 2qcoA1 LEU 202 HA -0.02 0.08 0.54 -0.75 4.35 4.19 2qcoA1 LEU 202 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 2qcoA1 LEU 202 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.55 2qcoA1 LEU 202 HG 0.25 0.03 0.00 -0.04 1.64 1.88 2qcoA1 LEU 202 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2qcoA1 LEU 202 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 2qcoA1 ASN 203 H 0.00 0.42 0.03 -0.55 8.53 8.43 2qcoA1 ASN 203 HA -0.03 0.12 0.71 -0.75 4.76 4.80 2qcoA1 ASN 203 HB2 -0.02 0.22 0.09 -0.04 2.88 3.13 2qcoA1 ASN 203 HB3 -0.02 -0.07 0.00 -0.04 2.79 2.66 2qcoA1 ASN 203 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.91 2qcoA1 ASN 203 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 2qcoA1 GLY 204 H -0.04 0.19 -0.03 -0.55 8.43 8.00 2qcoA1 GLY 204 HA2 -0.05 0.21 0.31 -0.51 4.01 3.96 2qcoA1 GLY 204 HA3 -0.05 0.03 0.68 -0.51 4.01 4.16 2qcoA1 ILE 205 H -0.04 0.02 0.19 -0.55 8.25 7.87 2qcoA1 ILE 205 HA -0.05 0.24 0.89 -0.75 4.18 4.51 2qcoA1 ILE 205 HB -0.03 -0.01 0.01 -0.04 1.89 1.82 2qcoA1 ILE 205 HG12 -0.05 0.07 0.05 -0.04 1.49 1.51 2qcoA1 ILE 205 HG13 -0.01 -0.01 0.00 -0.04 1.21 1.16 2qcoA1 ILE 205 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2qcoA1 ILE 205 HD13 0.01 -0.00 0.06 -0.04 0.88 0.90 2qcoA1 ASN 206 H -0.03 0.01 0.08 -0.55 8.53 8.05 2qcoA1 ASN 206 HA -0.01 0.15 0.49 -0.75 4.76 4.63 2qcoA1 ASN 206 HB2 -0.02 0.01 0.20 -0.04 2.88 3.03 2qcoA1 ASN 206 HB3 -0.02 0.03 0.17 -0.04 2.79 2.93 2qcoA1 ASN 206 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2qcoA1 ASN 206 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 2qcoA1 SER 207 H -0.01 0.61 -0.19 -0.55 8.46 8.33 2qcoA1 SER 207 HA -0.01 0.05 0.11 -0.75 4.49 3.89 2qcoA1 SER 207 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2qcoA1 SER 207 HB3 -0.01 0.22 0.13 -0.04 3.93 4.22