============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 27 0.840 61.112 42.483 42.153 -99.200 -91.000 PHE 29 1.000 65.036 44.024 36.856 -99.200 -91.000 TYR 32 0.840 64.254 40.070 45.565 -99.200 -91.000 TRP 33 1.040 71.221 37.037 41.133 -99.200 -91.000 TRP6 33 1.020 72.815 35.326 40.877 -99.200 -91.000 HIS 35 0.900 67.270 31.509 38.599 -99.200 -91.000 TRP 36 1.040 63.895 34.740 31.581 -99.200 -91.000 TRP6 36 1.020 61.943 35.445 30.440 -99.200 -91.000 TRP 47 1.040 67.536 27.374 35.692 -99.200 -91.000 TRP6 47 1.020 69.852 27.389 35.309 -99.200 -91.000 TYR 60 0.840 72.519 31.682 28.696 -99.200 -91.000 PHE 64 1.000 66.453 25.035 27.065 -99.200 -91.000 TYR 80 0.840 63.393 43.270 27.276 -99.200 -91.000 TYR 94 0.840 59.462 29.093 25.835 -99.200 -91.000 TYR 95 0.840 55.198 29.135 33.419 -99.200 -91.000 TYR 99 0.840 67.528 31.380 43.865 -99.200 -91.000 TYR 101 0.840 73.111 34.792 44.580 -99.200 -91.000 TYR 102 0.840 72.386 39.304 46.315 -99.200 -91.000 TYR 106 0.840 62.007 32.382 49.613 -99.200 -91.000 PHE 107 1.000 63.968 29.073 41.166 -99.200 -91.000 TYR 109 0.840 55.969 37.317 45.181 -99.200 -91.000 TRP 110 1.040 57.522 30.951 40.189 -99.200 -91.000 TRP6 110 1.020 58.284 29.453 38.554 -99.200 -91.000 TYR 129 0.840 35.747 15.483 9.246 -99.200 -91.000 TYR 147 0.840 40.622 24.584 15.878 -99.200 -91.000 PHE 148 1.000 47.485 28.659 13.532 -99.200 -91.000 TRP 156 1.040 27.316 19.545 21.955 -99.200 -91.000 TRP6 156 1.020 27.217 17.770 20.419 -99.200 -91.000 HIS 166 0.900 31.485 16.324 30.312 -99.200 -91.000 PHE 168 1.000 36.653 15.753 26.356 -99.200 -91.000 TYR 177 0.840 46.051 25.344 17.952 -99.200 -91.000 TRP 190 1.040 20.937 10.827 18.603 -99.200 -91.000 TRP6 190 1.020 22.062 8.822 18.109 -99.200 -91.000 HIS 201 0.900 38.697 29.112 12.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngqH1 GLN 1 HA -0.01 -0.01 0.14 -0.75 4.36 3.72 1ngqH1 GLN 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1ngqH1 GLN 1 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 1ngqH1 GLN 1 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.32 1ngqH1 GLN 1 HG3 0.00 0.00 0.00 -0.04 2.39 2.36 1ngqH1 GLN 1 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1ngqH1 GLN 1 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1ngqH1 VAL 2 H -0.18 0.10 0.10 -0.55 8.24 7.71 1ngqH1 VAL 2 HA -0.08 0.15 0.67 -0.75 4.13 4.12 1ngqH1 VAL 2 HB -1.12 -0.04 0.12 -0.04 2.12 1.04 1ngqH1 VAL 2 HG13 -0.63 -0.03 -0.19 -0.04 0.97 0.08 1ngqH1 VAL 2 HG23 -0.33 0.01 -0.04 -0.04 0.95 0.54 1ngqH1 GLN 3 H 0.03 0.66 0.33 -0.55 8.47 8.95 1ngqH1 GLN 3 HA 0.03 0.07 0.59 -0.75 4.36 4.29 1ngqH1 GLN 3 HB2 0.00 0.07 -0.42 -0.04 2.15 1.76 1ngqH1 GLN 3 HB3 0.02 -0.04 -0.08 -0.04 2.02 1.88 1ngqH1 GLN 3 HG2 0.04 -0.03 -0.07 -0.04 2.40 2.30 1ngqH1 GLN 3 HG3 0.04 0.09 0.09 -0.04 2.39 2.57 1ngqH1 GLN 3 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1ngqH1 GLN 3 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 1ngqH1 LEU 4 H 0.07 0.27 0.05 -0.55 8.37 8.21 1ngqH1 LEU 4 HA 0.06 0.24 0.71 -0.75 4.35 4.60 1ngqH1 LEU 4 HB2 0.09 0.04 -0.18 -0.04 1.64 1.54 1ngqH1 LEU 4 HB3 0.03 -0.07 -0.09 -0.04 1.64 1.47 1ngqH1 LEU 4 HG 0.00 -0.01 -0.23 -0.04 1.64 1.36 1ngqH1 LEU 4 HD13 0.20 0.01 -0.21 -0.04 0.93 0.89 1ngqH1 LEU 4 HD23 0.03 -0.04 -0.34 -0.04 0.89 0.50 1ngqH1 GLN 5 H 0.01 0.89 0.27 -0.55 8.47 9.09 1ngqH1 GLN 5 HA 0.04 0.16 1.06 -0.75 4.36 4.86 1ngqH1 GLN 5 HB2 0.00 -0.07 0.15 -0.04 2.15 2.19 1ngqH1 GLN 5 HB3 0.02 0.01 -0.07 -0.04 2.02 1.94 1ngqH1 GLN 5 HG2 0.02 0.00 -0.16 -0.04 2.40 2.22 1ngqH1 GLN 5 HG3 0.01 0.06 -0.11 -0.04 2.39 2.31 1ngqH1 GLN 5 HE21 -0.02 -0.02 -0.11 -0.04 6.97 6.79 1ngqH1 GLN 5 HE22 -0.01 0.05 -0.18 -0.04 7.69 7.51 1ngqH1 GLN 6 H 0.05 0.18 0.26 -0.55 8.47 8.41 1ngqH1 GLN 6 HA 0.05 0.31 1.03 -0.75 4.36 5.00 1ngqH1 GLN 6 HB2 0.07 -0.13 -0.02 -0.04 2.15 2.02 1ngqH1 GLN 6 HB3 0.09 0.19 -0.08 -0.04 2.02 2.18 1ngqH1 GLN 6 HG2 0.04 0.27 0.01 -0.04 2.40 2.68 1ngqH1 GLN 6 HG3 -0.01 -0.13 -0.23 -0.04 2.39 1.98 1ngqH1 GLN 6 HE21 0.09 0.28 0.25 -0.04 6.97 7.54 1ngqH1 GLN 6 HE22 0.19 0.12 -0.06 -0.04 7.69 7.90 1ngqH1 PRO 7 HA 0.04 0.01 0.45 -0.51 4.44 4.43 1ngqH1 PRO 7 HB2 0.05 0.09 0.04 -0.04 2.28 2.42 1ngqH1 PRO 7 HB3 0.05 0.02 0.15 -0.04 2.02 2.19 1ngqH1 PRO 7 HG2 0.08 0.03 0.11 -0.04 2.03 2.21 1ngqH1 PRO 7 HG3 0.07 0.01 0.15 -0.04 2.03 2.21 1ngqH1 PRO 7 HD2 0.09 0.33 0.35 -0.04 3.68 4.41 1ngqH1 PRO 7 HD3 0.05 0.10 0.18 -0.04 3.65 3.95 1ngqH1 GLY 8 H 0.04 0.06 0.23 -0.55 8.43 8.22 1ngqH1 GLY 8 HA2 0.04 0.24 0.46 -0.51 4.01 4.24 1ngqH1 GLY 8 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 1ngqH1 ALA 9 H 0.04 0.20 0.11 -0.55 8.40 8.20 1ngqH1 ALA 9 HA 0.06 0.19 0.82 -0.75 4.34 4.65 1ngqH1 ALA 9 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 1ngqH1 GLU 10 H 0.07 0.64 0.32 -0.55 8.60 9.09 1ngqH1 GLU 10 HA 0.05 0.08 0.69 -0.75 4.29 4.36 1ngqH1 GLU 10 HB2 0.06 0.01 -0.35 -0.04 2.09 1.78 1ngqH1 GLU 10 HB3 0.07 -0.04 -0.05 -0.04 1.99 1.93 1ngqH1 GLU 10 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.17 1ngqH1 GLU 10 HG3 0.04 0.06 -0.11 -0.04 2.34 2.29 1ngqH1 LEU 11 H 0.06 0.20 0.18 -0.55 8.37 8.26 1ngqH1 LEU 11 HA 0.11 0.31 0.94 -0.75 4.35 4.95 1ngqH1 LEU 11 HB2 0.10 -0.05 0.01 -0.04 1.64 1.65 1ngqH1 LEU 11 HB3 0.09 -0.02 0.14 -0.04 1.64 1.81 1ngqH1 LEU 11 HG 0.19 -0.01 -0.04 -0.04 1.64 1.74 1ngqH1 LEU 11 HD13 0.17 0.04 -0.05 -0.04 0.93 1.05 1ngqH1 LEU 11 HD23 0.26 -0.01 -0.01 -0.04 0.89 1.09 1ngqH1 VAL 12 H 0.07 0.53 0.35 -0.55 8.24 8.64 1ngqH1 VAL 12 HA 0.03 0.08 0.68 -0.75 4.13 4.17 1ngqH1 VAL 12 HB 0.03 -0.03 -0.13 -0.04 2.12 1.95 1ngqH1 VAL 12 HG13 0.01 0.07 -0.07 -0.04 0.97 0.93 1ngqH1 VAL 12 HG23 0.03 -0.04 -0.35 -0.04 0.95 0.55 1ngqH1 LYS 13 H 0.01 0.11 0.14 -0.55 8.42 8.12 1ngqH1 LYS 13 HA -0.00 0.26 0.67 -0.75 4.32 4.49 1ngqH1 LYS 13 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 1ngqH1 LYS 13 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 1ngqH1 PRO 14 HA -0.01 0.08 0.29 -0.51 4.44 4.29 1ngqH1 PRO 14 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.25 1ngqH1 PRO 14 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.96 1ngqH1 PRO 14 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.97 1ngqH1 PRO 14 HG3 -0.03 -0.02 -0.18 -0.04 2.03 1.75 1ngqH1 PRO 14 HD2 -0.03 0.15 0.10 -0.04 3.68 3.87 1ngqH1 PRO 14 HD3 -0.03 0.24 -0.12 -0.04 3.65 3.71 1ngqH1 GLY 15 H -0.01 0.91 0.22 -0.55 8.43 9.00 1ngqH1 GLY 15 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1ngqH1 GLY 15 HA3 -0.01 0.07 0.55 -0.51 4.01 4.10 1ngqH1 ALA 16 H -0.01 0.22 -0.43 -0.55 8.40 7.64 1ngqH1 ALA 16 HA -0.02 0.14 0.66 -0.75 4.34 4.37 1ngqH1 ALA 16 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1ngqH1 SER 17 H -0.02 0.23 0.24 -0.55 8.46 8.36 1ngqH1 SER 17 HA -0.04 0.31 0.83 -0.75 4.49 4.84 1ngqH1 SER 17 HB2 -0.05 0.11 0.10 -0.04 3.95 4.07 1ngqH1 SER 17 HB3 -0.04 -0.07 -0.04 -0.04 3.93 3.73 1ngqH1 VAL 18 H -0.07 0.47 0.33 -0.55 8.24 8.42 1ngqH1 VAL 18 HA -0.03 0.20 0.91 -0.75 4.13 4.45 1ngqH1 VAL 18 HB -0.05 0.04 -0.39 -0.04 2.12 1.68 1ngqH1 VAL 18 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1ngqH1 VAL 18 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1ngqH1 LYS 19 H -0.02 0.24 0.07 -0.55 8.42 8.16 1ngqH1 LYS 19 HA -0.07 0.20 0.79 -0.75 4.32 4.49 1ngqH1 LYS 19 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.73 1ngqH1 LYS 19 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1ngqH1 LYS 19 HG2 0.07 0.04 -0.15 -0.04 1.46 1.38 1ngqH1 LYS 19 HG3 -0.07 -0.00 -0.13 -0.04 1.46 1.21 1ngqH1 LYS 19 HD2 -0.12 -0.01 -0.09 -0.04 1.69 1.43 1ngqH1 LYS 19 HD3 -0.21 -0.00 -0.11 -0.04 1.68 1.31 1ngqH1 LYS 19 HE2 -0.17 -0.01 -0.18 -0.04 2.99 2.59 1ngqH1 LYS 19 HE3 -0.16 0.01 -0.12 -0.04 2.99 2.68 1ngqH1 LEU 20 H -0.11 0.66 0.31 -0.55 8.37 8.69 1ngqH1 LEU 20 HA 0.07 0.06 0.67 -0.75 4.35 4.40 1ngqH1 LEU 20 HB2 -0.22 0.17 0.18 -0.04 1.64 1.73 1ngqH1 LEU 20 HB3 0.10 0.02 -0.12 -0.04 1.64 1.60 1ngqH1 LEU 20 HG 0.11 0.04 -0.04 -0.04 1.64 1.72 1ngqH1 LEU 20 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.67 1ngqH1 LEU 20 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.55 1ngqH1 SER 21 H 0.12 0.17 0.21 -0.55 8.46 8.42 1ngqH1 SER 21 HA -0.07 0.23 0.88 -0.75 4.49 4.77 1ngqH1 SER 21 HB2 -0.26 -0.01 -0.01 -0.04 3.95 3.63 1ngqH1 SER 21 HB3 0.04 -0.00 -0.05 -0.04 3.93 3.88 1ngqH1 CYS 22 H -0.13 0.43 0.13 -0.55 8.50 8.39 1ngqH1 CYS 22 HA 0.00 0.22 0.64 -0.75 4.58 4.69 1ngqH1 CYS 22 HB2 -0.13 0.06 -0.25 -0.04 2.97 2.61 1ngqH1 CYS 22 HB3 0.18 0.03 -0.02 -0.04 2.97 3.11 1ngqH1 LYS 23 H -0.03 0.54 0.24 -0.55 8.42 8.61 1ngqH1 LYS 23 HA -0.12 0.15 0.86 -0.75 4.32 4.45 1ngqH1 LYS 23 HB2 -0.05 -0.01 0.18 -0.04 1.87 1.95 1ngqH1 LYS 23 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.72 1ngqH1 LYS 23 HG2 -0.10 0.01 0.02 -0.04 1.46 1.35 1ngqH1 LYS 23 HG3 -0.05 -0.08 0.02 -0.04 1.46 1.30 1ngqH1 LYS 23 HD2 -0.07 -0.11 -0.11 -0.04 1.69 1.36 1ngqH1 LYS 23 HD3 -0.14 0.28 0.08 -0.04 1.68 1.86 1ngqH1 LYS 23 HE2 -0.09 0.22 0.08 -0.04 2.99 3.15 1ngqH1 LYS 23 HE3 -0.05 -0.11 0.02 -0.04 2.99 2.81 1ngqH1 ALA 24 H -0.17 0.75 0.52 -0.55 8.40 8.95 1ngqH1 ALA 24 HA 0.07 0.22 1.02 -0.75 4.34 4.89 1ngqH1 ALA 24 HB3 0.07 -0.01 0.07 -0.04 1.41 1.49 1ngqH1 SER 25 H 0.05 0.75 0.46 -0.55 8.46 9.16 1ngqH1 SER 25 HA -0.13 0.10 0.75 -0.75 4.49 4.45 1ngqH1 SER 25 HB2 -0.04 -0.06 0.15 -0.04 3.95 3.95 1ngqH1 SER 25 HB3 -0.06 0.09 -0.09 -0.04 3.93 3.83 1ngqH1 GLY 26 H -0.05 0.13 0.20 -0.55 8.43 8.17 1ngqH1 GLY 26 HA2 0.01 0.00 0.31 -0.51 4.01 3.83 1ngqH1 GLY 26 HA3 0.02 0.36 0.53 -0.51 4.01 4.42 1ngqH1 TYR 27 H -0.12 0.30 0.02 -0.55 8.29 7.94 1ngqH1 TYR 27 HA 0.03 0.10 0.47 -0.75 4.56 4.40 1ngqH1 TYR 27 HB2 -0.02 -0.05 0.02 -0.04 3.06 2.97 1ngqH1 TYR 27 HB3 -0.11 0.18 -0.39 -0.04 2.98 2.62 1ngqH1 TYR 27 HD2 0.02 0.07 -0.37 -0.04 7.15 6.83 1ngqH1 TYR 27 HE2 0.09 0.10 -0.19 -0.04 6.85 6.80 1ngqH1 THR 28 H 0.32 0.18 0.06 -0.55 8.28 8.29 1ngqH1 THR 28 HA 0.05 0.14 0.64 -0.75 4.39 4.47 1ngqH1 THR 28 HB 0.19 -0.11 0.16 -0.04 4.32 4.53 1ngqH1 THR 28 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 1ngqH1 PHE 29 H 0.04 0.31 0.19 -0.55 8.34 8.32 1ngqH1 PHE 29 HA -0.20 0.09 0.21 -0.75 4.62 3.96 1ngqH1 PHE 29 HB2 -0.11 0.10 0.18 -0.04 3.15 3.28 1ngqH1 PHE 29 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 1ngqH1 PHE 29 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 1ngqH1 PHE 29 HE2 0.06 -0.03 -0.16 -0.04 7.38 7.22 1ngqH1 PHE 29 HZ 0.07 -0.01 -0.37 -0.04 7.32 6.97 1ngqH1 THR 30 H 0.21 0.01 -0.37 -0.55 8.28 7.58 1ngqH1 THR 30 HA 0.05 0.04 0.47 -0.75 4.39 4.19 1ngqH1 THR 30 HB 0.13 -0.04 0.01 -0.04 4.32 4.38 1ngqH1 THR 30 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 1ngqH1 SER 31 H 0.23 0.39 -0.05 -0.55 8.46 8.48 1ngqH1 SER 31 HA 0.04 0.06 0.48 -0.75 4.49 4.32 1ngqH1 SER 31 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1ngqH1 SER 31 HB3 -0.21 -0.06 0.21 -0.04 3.93 3.83 1ngqH1 TYR 32 H 0.33 0.43 -0.47 -0.55 8.29 8.03 1ngqH1 TYR 32 HA 0.20 0.03 1.09 -0.75 4.56 5.13 1ngqH1 TYR 32 HB2 0.30 0.11 -0.08 -0.04 3.06 3.34 1ngqH1 TYR 32 HB3 0.13 0.01 -0.04 -0.04 2.98 3.04 1ngqH1 TYR 32 HD2 0.19 0.07 -0.25 -0.04 7.15 7.11 1ngqH1 TYR 32 HE2 0.10 -0.08 -0.04 -0.04 6.85 6.78 1ngqH1 TRP 33 H 0.44 0.19 0.36 -0.55 7.97 8.42 1ngqH1 TRP 33 HA -0.01 0.17 0.73 -0.75 4.62 4.75 1ngqH1 TRP 33 HB2 0.22 -0.04 0.18 -0.04 3.23 3.54 1ngqH1 TRP 33 HB3 0.01 0.06 0.02 -0.04 3.23 3.28 1ngqH1 TRP 33 HD1 -0.00 -0.00 -0.35 -0.04 7.22 6.82 1ngqH1 TRP 33 HE1 -0.08 -0.00 -0.01 -0.04 10.20 10.06 1ngqH1 TRP 33 HE3 -0.15 -0.00 -0.10 -0.04 7.59 7.30 1ngqH1 TRP 33 HZ2 -0.42 -0.01 -0.03 -0.04 7.44 6.94 1ngqH1 TRP 33 HZ3 -0.22 0.01 -0.10 -0.04 7.13 6.78 1ngqH1 TRP 33 HH2 -0.33 0.02 -0.07 -0.04 7.19 6.77 1ngqH1 MET 34 H 0.02 0.56 0.37 -0.55 8.47 8.88 1ngqH1 MET 34 HA 0.15 0.21 1.00 -0.75 4.52 5.13 1ngqH1 MET 34 HB2 0.05 0.03 -0.08 -0.04 2.15 2.11 1ngqH1 MET 34 HB3 0.08 -0.04 0.12 -0.04 2.03 2.15 1ngqH1 MET 34 HG2 0.08 -0.04 -0.06 -0.04 2.63 2.56 1ngqH1 MET 34 HG3 -0.19 0.12 -0.06 -0.04 2.56 2.39 1ngqH1 MET 34 HE3 0.32 0.00 -0.12 -0.04 2.10 2.26 1ngqH1 HIS 35 H 0.16 0.86 0.41 -0.55 8.41 9.30 1ngqH1 HIS 35 HA 0.18 0.23 1.07 -0.75 4.63 5.34 1ngqH1 HIS 35 HB2 0.29 0.01 -0.04 -0.04 3.26 3.49 1ngqH1 HIS 35 HB3 0.41 0.02 0.05 -0.04 3.20 3.64 1ngqH1 HIS 35 HD2 0.30 -0.00 -0.44 -0.04 6.97 6.78 1ngqH1 HIS 35 HE1 -0.02 0.00 -0.14 -0.04 7.75 7.54 1ngqH1 TRP 36 H 0.16 0.43 0.37 -0.55 7.97 8.38 1ngqH1 TRP 36 HA 0.01 0.36 0.95 -0.75 4.62 5.19 1ngqH1 TRP 36 HB2 -0.17 -0.08 0.06 -0.04 3.23 3.00 1ngqH1 TRP 36 HB3 -0.06 0.06 0.00 -0.04 3.23 3.19 1ngqH1 TRP 36 HD1 -0.10 -0.02 -0.35 -0.04 7.22 6.71 1ngqH1 TRP 36 HE1 -0.00 -0.02 -0.21 -0.04 10.20 9.92 1ngqH1 TRP 36 HE3 0.04 0.06 -0.23 -0.04 7.59 7.43 1ngqH1 TRP 36 HZ2 -0.01 0.00 -0.56 -0.04 7.44 6.82 1ngqH1 TRP 36 HZ3 0.03 0.04 -0.28 -0.04 7.13 6.87 1ngqH1 TRP 36 HH2 -0.01 0.02 -0.59 -0.04 7.19 6.56 1ngqH1 VAL 37 H 0.27 0.73 0.33 -0.55 8.24 9.02 1ngqH1 VAL 37 HA 0.13 0.11 0.93 -0.75 4.13 4.54 1ngqH1 VAL 37 HB 0.29 -0.02 -0.08 -0.04 2.12 2.28 1ngqH1 VAL 37 HG13 0.29 0.01 -0.18 -0.04 0.97 1.05 1ngqH1 VAL 37 HG23 0.13 -0.04 -0.35 -0.04 0.95 0.65 1ngqH1 LYS 38 H 0.11 0.65 0.36 -0.55 8.42 8.98 1ngqH1 LYS 38 HA -0.10 0.25 0.93 -0.75 4.32 4.65 1ngqH1 LYS 38 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.75 1ngqH1 LYS 38 HB3 0.07 -0.06 0.11 -0.04 1.79 1.87 1ngqH1 LYS 38 HG2 -0.20 0.05 -0.18 -0.04 1.46 1.10 1ngqH1 LYS 38 HG3 -0.14 0.04 -0.10 -0.04 1.46 1.21 1ngqH1 LYS 38 HD2 0.35 -0.05 -0.09 -0.04 1.69 1.86 1ngqH1 LYS 38 HD3 0.17 -0.06 -0.13 -0.04 1.68 1.61 1ngqH1 LYS 38 HE2 0.07 0.02 -0.14 -0.04 2.99 2.90 1ngqH1 LYS 38 HE3 0.13 0.10 -0.16 -0.04 2.99 3.02 1ngqH1 GLN 39 H -0.14 0.91 0.28 -0.55 8.47 8.98 1ngqH1 GLN 39 HA 0.09 0.26 1.03 -0.75 4.36 4.99 1ngqH1 GLN 39 HB2 0.39 -0.07 -0.09 -0.04 2.15 2.33 1ngqH1 GLN 39 HB3 0.22 -0.05 0.10 -0.04 2.02 2.24 1ngqH1 GLN 39 HG2 0.08 0.01 -0.52 -0.04 2.40 1.93 1ngqH1 GLN 39 HG3 0.09 0.11 -0.11 -0.04 2.39 2.44 1ngqH1 GLN 39 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1ngqH1 GLN 39 HE22 0.02 0.11 -0.04 -0.04 7.69 7.74 1ngqH1 ARG 40 H 0.04 0.34 -0.00 -0.55 8.46 8.28 1ngqH1 ARG 40 HA -0.00 0.16 0.72 -0.75 4.34 4.46 1ngqH1 ARG 40 HB2 0.04 -0.04 0.03 -0.04 1.90 1.89 1ngqH1 ARG 40 HB3 0.04 -0.07 0.02 -0.04 1.80 1.75 1ngqH1 ARG 40 HG2 0.03 0.05 0.01 -0.04 1.67 1.71 1ngqH1 ARG 40 HG3 0.02 0.15 0.12 -0.04 1.67 1.92 1ngqH1 ARG 40 HD2 0.05 -0.09 -0.02 -0.04 3.22 3.12 1ngqH1 ARG 40 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 1ngqH1 PRO 41 HA 0.04 0.04 0.59 -0.51 4.44 4.60 1ngqH1 PRO 41 HB2 0.04 0.03 0.08 -0.04 2.28 2.38 1ngqH1 PRO 41 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1ngqH1 PRO 41 HG2 0.04 0.03 0.14 -0.04 2.03 2.19 1ngqH1 PRO 41 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1ngqH1 PRO 41 HD2 0.02 0.12 0.23 -0.04 3.68 4.00 1ngqH1 PRO 41 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1ngqH1 GLY 42 H 0.03 0.23 0.28 -0.55 8.43 8.42 1ngqH1 GLY 42 HA2 0.02 -0.04 0.30 -0.51 4.01 3.78 1ngqH1 GLY 42 HA3 0.02 0.18 0.76 -0.51 4.01 4.47 1ngqH1 ARG 43 H 0.03 0.55 0.14 -0.55 8.46 8.63 1ngqH1 ARG 43 HA 0.03 0.06 0.59 -0.75 4.34 4.26 1ngqH1 GLY 44 H 0.04 0.06 0.10 -0.55 8.43 8.08 1ngqH1 GLY 44 HA2 0.03 0.10 0.57 -0.51 4.01 4.20 1ngqH1 GLY 44 HA3 0.04 -0.00 0.42 -0.51 4.01 3.96 1ngqH1 LEU 45 H 0.05 0.07 0.22 -0.55 8.37 8.16 1ngqH1 LEU 45 HA 0.12 0.40 0.80 -0.75 4.35 4.92 1ngqH1 LEU 45 HB2 0.07 -0.07 0.10 -0.04 1.64 1.70 1ngqH1 LEU 45 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 1ngqH1 LEU 45 HG -0.01 -0.04 -0.03 -0.04 1.64 1.53 1ngqH1 LEU 45 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.76 1ngqH1 LEU 45 HD23 0.10 0.03 -0.11 -0.04 0.89 0.87 1ngqH1 GLU 46 H 0.15 0.57 0.33 -0.55 8.60 9.10 1ngqH1 GLU 46 HA 0.21 0.13 0.81 -0.75 4.29 4.68 1ngqH1 GLU 46 HB2 0.20 0.01 0.11 -0.04 2.09 2.37 1ngqH1 GLU 46 HB3 0.33 0.07 -0.06 -0.04 1.99 2.29 1ngqH1 GLU 46 HG2 0.21 -0.01 0.03 -0.04 2.34 2.53 1ngqH1 GLU 46 HG3 0.16 0.03 -0.20 -0.04 2.34 2.29 1ngqH1 TRP 47 H 0.39 0.13 0.10 -0.55 7.97 8.05 1ngqH1 TRP 47 HA 0.07 0.12 0.62 -0.75 4.62 4.68 1ngqH1 TRP 47 HB2 0.09 0.02 0.07 -0.04 3.23 3.37 1ngqH1 TRP 47 HB3 0.13 -0.03 0.09 -0.04 3.23 3.38 1ngqH1 TRP 47 HD1 0.13 0.02 -0.02 -0.04 7.22 7.31 1ngqH1 TRP 47 HE1 0.87 0.00 -0.14 -0.04 10.20 10.90 1ngqH1 TRP 47 HE3 0.14 -0.05 -0.18 -0.04 7.59 7.45 1ngqH1 TRP 47 HZ2 0.02 0.00 -0.22 -0.04 7.44 7.20 1ngqH1 TRP 47 HZ3 0.10 0.03 -0.35 -0.04 7.13 6.88 1ngqH1 TRP 47 HH2 0.03 0.00 -0.25 -0.04 7.19 6.93 1ngqH1 ILE 48 H -0.34 0.66 0.37 -0.55 8.25 8.39 1ngqH1 ILE 48 HA -0.52 0.10 0.85 -0.75 4.18 3.87 1ngqH1 ILE 48 HB -0.24 0.03 -0.00 -0.04 1.89 1.64 1ngqH1 ILE 48 HG12 -1.36 -0.00 -0.15 -0.04 1.49 -0.07 1ngqH1 ILE 48 HG13 -0.29 -0.02 -0.23 -0.04 1.21 0.63 1ngqH1 ILE 48 HG23 -0.31 -0.01 -0.17 -0.04 0.93 0.40 1ngqH1 ILE 48 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 1ngqH1 GLY 49 H -0.89 0.34 0.33 -0.55 8.43 7.67 1ngqH1 GLY 49 HA2 -1.93 -0.00 0.33 -0.51 4.01 1.90 1ngqH1 GLY 49 HA3 -0.81 0.11 0.64 -0.51 4.01 3.44 1ngqH1 ARG 50 H -0.40 0.58 0.43 -0.55 8.46 8.52 1ngqH1 ARG 50 HA -0.19 0.26 1.05 -0.75 4.34 4.69 1ngqH1 ARG 50 HB2 -0.51 0.04 0.08 -0.04 1.90 1.47 1ngqH1 ARG 50 HB3 -0.84 -0.04 -0.06 -0.04 1.80 0.81 1ngqH1 ARG 50 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 1ngqH1 ARG 50 HG3 0.15 -0.03 -0.03 -0.04 1.67 1.72 1ngqH1 ARG 50 HD2 -0.38 -0.04 -0.64 -0.04 3.22 2.11 1ngqH1 ARG 50 HD3 -0.73 0.00 -0.40 -0.04 3.22 2.06 1ngqH1 ILE 51 H -0.24 0.56 0.35 -0.55 8.25 8.37 1ngqH1 ILE 51 HA -0.35 0.28 0.77 -0.75 4.18 4.12 1ngqH1 ILE 51 HB -0.11 -0.02 -0.18 -0.04 1.89 1.54 1ngqH1 ILE 51 HG12 -0.10 -0.06 -0.42 -0.04 1.49 0.87 1ngqH1 ILE 51 HG13 -0.20 0.08 -0.23 -0.04 1.21 0.82 1ngqH1 ILE 51 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 1ngqH1 ILE 51 HD13 -0.04 0.00 -0.34 -0.04 0.88 0.46 1ngqH1 ASP 52 H -0.49 0.66 0.15 -0.55 8.40 8.17 1ngqH1 ASP 52 HA -0.94 0.16 0.76 -0.75 4.63 3.86 1ngqH1 ASP 52 HB2 -1.52 0.07 0.08 -0.04 2.71 1.31 1ngqH1 ASP 52 HB3 -0.53 0.01 0.24 -0.04 2.70 2.38 1ngqH1 PRO 53 HA -0.07 0.10 0.47 -0.51 4.44 4.43 1ngqH1 PRO 53 HB2 -0.31 -0.01 -0.10 -0.04 2.28 1.81 1ngqH1 PRO 53 HB3 -0.56 -0.01 -0.02 -0.04 2.02 1.40 1ngqH1 PRO 53 HG2 -0.45 0.43 0.13 -0.04 2.03 2.09 1ngqH1 PRO 53 HG3 -0.37 -0.01 -0.00 -0.04 2.03 1.61 1ngqH1 PRO 53 HD2 -0.01 0.13 0.20 -0.04 3.68 3.97 1ngqH1 PRO 53 HD3 -0.18 0.09 0.33 -0.04 3.65 3.85 1ngqH1 ASN 54 H -0.03 0.06 -0.22 -0.55 8.53 7.80 1ngqH1 ASN 54 HA 0.04 0.12 0.48 -0.75 4.76 4.65 1ngqH1 ASN 54 HB2 0.08 -0.06 0.12 -0.04 2.88 2.98 1ngqH1 ASN 54 HB3 0.05 0.04 -0.04 -0.04 2.79 2.80 1ngqH1 ASN 54 HD21 0.09 0.01 -0.01 -0.04 7.03 7.08 1ngqH1 ASN 54 HD22 0.17 -0.00 0.09 -0.04 7.74 7.96 1ngqH1 SER 55 H -0.04 -0.01 -0.01 -0.55 8.46 7.86 1ngqH1 SER 55 HA -0.00 0.22 0.72 -0.75 4.49 4.68 1ngqH1 SER 55 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 1ngqH1 SER 55 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 1ngqH1 GLY 56 H -0.10 0.30 -0.07 -0.55 8.43 8.02 1ngqH1 GLY 56 HA2 -0.06 0.05 0.26 -0.51 4.01 3.75 1ngqH1 GLY 56 HA3 -0.03 0.14 0.58 -0.51 4.01 4.19 1ngqH1 GLY 57 H -0.14 -0.14 -0.21 -0.55 8.43 7.40 1ngqH1 GLY 57 HA2 -0.09 0.10 0.40 -0.51 4.01 3.90 1ngqH1 GLY 57 HA3 -0.15 -0.02 0.28 -0.51 4.01 3.62 1ngqH1 THR 58 H -0.09 0.15 0.25 -0.55 8.28 8.03 1ngqH1 THR 58 HA -0.32 0.23 0.92 -0.75 4.39 4.47 1ngqH1 THR 58 HB -0.55 0.04 0.15 -0.04 4.32 3.92 1ngqH1 THR 58 HG23 -0.14 0.05 -0.10 -0.04 1.22 0.99 1ngqH1 LYS 59 H -0.42 0.56 0.30 -0.55 8.42 8.32 1ngqH1 LYS 59 HA 0.03 0.13 0.70 -0.75 4.32 4.42 1ngqH1 LYS 59 HB2 0.05 -0.08 0.05 -0.04 1.87 1.86 1ngqH1 LYS 59 HB3 0.29 0.03 -0.08 -0.04 1.79 1.99 1ngqH1 LYS 59 HG2 0.06 -0.02 -0.10 -0.04 1.46 1.36 1ngqH1 LYS 59 HG3 0.17 -0.02 -0.02 -0.04 1.46 1.56 1ngqH1 LYS 59 HD2 0.11 -0.03 0.08 -0.04 1.69 1.81 1ngqH1 LYS 59 HD3 0.07 0.03 0.32 -0.04 1.68 2.06 1ngqH1 LYS 59 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ngqH1 LYS 59 HE3 0.07 -0.05 0.01 -0.04 2.99 2.97 1ngqH1 TYR 60 H 0.22 0.18 0.14 -0.55 8.29 8.27 1ngqH1 TYR 60 HA -0.31 0.20 1.15 -0.75 4.56 4.85 1ngqH1 TYR 60 HB2 -0.01 -0.05 -0.06 -0.04 3.06 2.90 1ngqH1 TYR 60 HB3 -0.02 0.10 -0.06 -0.04 2.98 2.96 1ngqH1 TYR 60 HD2 -0.08 -0.02 -0.12 -0.04 7.15 6.89 1ngqH1 TYR 60 HE2 -0.11 -0.03 -0.18 -0.04 6.85 6.49 1ngqH1 ASN 61 H 0.04 0.68 0.32 -0.55 8.53 9.02 1ngqH1 ASN 61 HA 0.40 0.07 0.55 -0.75 4.76 5.02 1ngqH1 ASN 61 HB2 0.38 0.05 -0.04 -0.04 2.88 3.23 1ngqH1 ASN 61 HB3 0.37 0.07 0.28 -0.04 2.79 3.47 1ngqH1 ASN 61 HD21 0.34 -0.05 0.06 -0.04 7.03 7.34 1ngqH1 ASN 61 HD22 0.47 0.37 0.14 -0.04 7.74 8.68 1ngqH1 GLU 62 H 0.19 0.21 0.19 -0.55 8.60 8.64 1ngqH1 GLU 62 HA 0.08 0.08 0.35 -0.75 4.29 4.05 1ngqH1 GLU 62 HB2 0.09 -0.04 0.13 -0.04 2.09 2.22 1ngqH1 GLU 62 HB3 0.04 0.05 -0.05 -0.04 1.99 1.99 1ngqH1 GLU 62 HG2 0.10 0.02 0.11 -0.04 2.34 2.53 1ngqH1 GLU 62 HG3 0.07 0.02 0.06 -0.04 2.34 2.44 1ngqH1 LYS 63 H 0.09 0.04 -0.41 -0.55 8.42 7.58 1ngqH1 LYS 63 HA -0.11 0.09 0.41 -0.75 4.32 3.96 1ngqH1 LYS 63 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.83 1ngqH1 LYS 63 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.72 1ngqH1 LYS 63 HG2 -0.94 0.03 -0.21 -0.04 1.46 0.31 1ngqH1 LYS 63 HG3 -0.28 0.01 0.05 -0.04 1.46 1.19 1ngqH1 LYS 63 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 1ngqH1 LYS 63 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 1ngqH1 LYS 63 HE2 -0.25 0.02 -0.04 -0.04 2.99 2.69 1ngqH1 LYS 63 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1ngqH1 PHE 64 H 0.17 0.46 -0.17 -0.55 8.34 8.25 1ngqH1 PHE 64 HA -0.01 0.15 0.82 -0.75 4.62 4.82 1ngqH1 PHE 64 HB2 0.02 0.12 0.15 -0.04 3.15 3.41 1ngqH1 PHE 64 HB3 -0.00 -0.07 0.10 -0.04 3.06 3.05 1ngqH1 PHE 64 HD2 0.04 -0.01 0.04 -0.04 7.28 7.30 1ngqH1 PHE 64 HE2 0.10 0.03 -0.08 -0.04 7.38 7.39 1ngqH1 PHE 64 HZ 0.10 0.02 -0.09 -0.04 7.32 7.30 1ngqH1 LYS 65 H 0.03 0.31 -0.19 -0.55 8.42 8.01 1ngqH1 LYS 65 HA -0.34 -0.00 0.36 -0.75 4.32 3.59 1ngqH1 LYS 65 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 1ngqH1 LYS 65 HB3 -0.07 0.00 0.05 -0.04 1.79 1.73 1ngqH1 LYS 65 HG2 -0.17 0.02 0.03 -0.04 1.46 1.30 1ngqH1 LYS 65 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 1ngqH1 LYS 65 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.54 1ngqH1 LYS 65 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1ngqH1 LYS 65 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.86 1ngqH1 LYS 65 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 1ngqH1 SER 66 H -0.08 0.08 -0.45 -0.55 8.46 7.46 1ngqH1 SER 66 HA -0.12 0.24 0.89 -0.75 4.49 4.74 1ngqH1 SER 66 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.91 1ngqH1 SER 66 HB3 -0.07 -0.05 -0.03 -0.04 3.93 3.74 1ngqH1 LYS 67 H -0.02 0.32 0.00 -0.55 8.42 8.17 1ngqH1 LYS 67 HA -0.02 0.16 0.87 -0.75 4.32 4.58 1ngqH1 LYS 67 HB2 0.01 0.01 0.07 -0.04 1.87 1.93 1ngqH1 LYS 67 HB3 0.15 -0.03 0.18 -0.04 1.79 2.05 1ngqH1 LYS 67 HG2 0.24 -0.02 -0.04 -0.04 1.46 1.60 1ngqH1 LYS 67 HG3 0.08 -0.02 -0.27 -0.04 1.46 1.21 1ngqH1 LYS 67 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1ngqH1 LYS 67 HD3 0.00 -0.02 0.14 -0.04 1.68 1.77 1ngqH1 LYS 67 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1ngqH1 LYS 67 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1ngqH1 ALA 68 H 0.00 0.49 0.12 -0.55 8.40 8.47 1ngqH1 ALA 68 HA -0.09 0.47 1.13 -0.75 4.34 5.10 1ngqH1 ALA 68 HB3 -0.02 -0.04 -0.09 -0.04 1.41 1.22 1ngqH1 THR 69 H -0.12 0.51 0.26 -0.55 8.28 8.38 1ngqH1 THR 69 HA 0.03 0.16 0.84 -0.75 4.39 4.67 1ngqH1 THR 69 HB -0.08 -0.12 0.05 -0.04 4.32 4.13 1ngqH1 THR 69 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 1ngqH1 LEU 70 H 0.17 0.16 0.09 -0.55 8.37 8.24 1ngqH1 LEU 70 HA -0.20 0.26 0.86 -0.75 4.35 4.52 1ngqH1 LEU 70 HB2 -0.19 -0.04 0.04 -0.04 1.64 1.41 1ngqH1 LEU 70 HB3 -0.11 0.04 -0.12 -0.04 1.64 1.41 1ngqH1 LEU 70 HG -0.28 0.08 -0.11 -0.04 1.64 1.29 1ngqH1 LEU 70 HD13 -0.31 -0.00 -0.29 -0.04 0.93 0.30 1ngqH1 LEU 70 HD23 -0.36 -0.01 -0.40 -0.04 0.89 0.08 1ngqH1 THR 71 H 0.01 0.57 0.32 -0.55 8.28 8.62 1ngqH1 THR 71 HA 0.02 0.11 0.66 -0.75 4.39 4.43 1ngqH1 THR 71 HB -0.01 -0.03 -0.20 -0.04 4.32 4.04 1ngqH1 THR 71 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1ngqH1 VAL 72 H 0.09 0.32 0.22 -0.55 8.24 8.32 1ngqH1 VAL 72 HA 0.31 0.23 0.82 -0.75 4.13 4.73 1ngqH1 VAL 72 HB 0.11 -0.01 -0.35 -0.04 2.12 1.82 1ngqH1 VAL 72 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.89 1ngqH1 VAL 72 HG23 0.32 -0.02 -0.08 -0.04 0.95 1.12 1ngqH1 ASP 73 H 0.26 0.68 0.08 -0.55 8.40 8.87 1ngqH1 ASP 73 HA 0.10 0.15 0.78 -0.75 4.63 4.91 1ngqH1 ASP 73 HB2 0.15 0.07 -0.04 -0.04 2.71 2.85 1ngqH1 ASP 73 HB3 0.28 0.03 0.12 -0.04 2.70 3.09 1ngqH1 LYS 74 H 0.13 0.25 -0.04 -0.55 8.42 8.20 1ngqH1 LYS 74 HA 0.28 0.03 0.42 -0.75 4.32 4.30 1ngqH1 LYS 74 HB2 0.14 0.10 0.13 -0.04 1.87 2.20 1ngqH1 LYS 74 HB3 0.09 0.02 0.09 -0.04 1.79 1.95 1ngqH1 LYS 74 HG2 0.28 -0.09 0.04 -0.04 1.46 1.65 1ngqH1 LYS 74 HG3 0.13 0.15 0.03 -0.04 1.46 1.73 1ngqH1 LYS 74 HD2 0.07 0.01 -0.25 -0.04 1.69 1.48 1ngqH1 LYS 74 HD3 0.11 -0.07 -0.05 -0.04 1.68 1.63 1ngqH1 LYS 74 HE2 0.07 0.03 0.01 -0.04 2.99 3.05 1ngqH1 LYS 74 HE3 0.06 0.02 0.00 -0.04 2.99 3.04 1ngqH1 PRO 75 HA -0.00 0.08 0.45 -0.51 4.44 4.46 1ngqH1 PRO 75 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 1ngqH1 PRO 75 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 1ngqH1 PRO 75 HG2 0.02 0.06 0.05 -0.04 2.03 2.13 1ngqH1 PRO 75 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1ngqH1 PRO 75 HD2 0.04 0.04 -0.07 -0.04 3.68 3.65 1ngqH1 PRO 75 HD3 0.05 0.09 0.14 -0.04 3.65 3.89 1ngqH1 SER 76 H -0.02 0.13 -0.20 -0.55 8.46 7.83 1ngqH1 SER 76 HA -0.06 0.16 0.65 -0.75 4.49 4.48 1ngqH1 SER 76 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 1ngqH1 SER 76 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1ngqH1 SER 77 H -0.22 0.30 -0.63 -0.55 8.46 7.36 1ngqH1 SER 77 HA -1.29 -0.03 0.35 -0.75 4.49 2.77 1ngqH1 SER 77 HB2 -0.29 0.11 -0.32 -0.04 3.95 3.41 1ngqH1 SER 77 HB3 -0.53 0.05 0.42 -0.04 3.93 3.82 1ngqH1 THR 78 H -0.26 0.30 -0.01 -0.55 8.28 7.77 1ngqH1 THR 78 HA -0.19 0.27 1.10 -0.75 4.39 4.82 1ngqH1 THR 78 HB -0.15 -0.11 -0.13 -0.04 4.32 3.90 1ngqH1 THR 78 HG23 -0.67 0.03 -0.32 -0.04 1.22 0.22 1ngqH1 ALA 79 H 0.07 0.69 0.35 -0.55 8.40 8.96 1ngqH1 ALA 79 HA 0.32 0.15 0.79 -0.75 4.34 4.85 1ngqH1 ALA 79 HB3 0.45 0.00 0.06 -0.04 1.41 1.87 1ngqH1 TYR 80 H 0.31 0.60 0.30 -0.55 8.29 8.95 1ngqH1 TYR 80 HA 0.09 0.30 0.86 -0.75 4.56 5.06 1ngqH1 TYR 80 HB2 -0.03 -0.08 -0.11 -0.04 3.06 2.80 1ngqH1 TYR 80 HB3 -0.07 0.02 -0.04 -0.04 2.98 2.85 1ngqH1 TYR 80 HD2 0.04 0.01 -0.38 -0.04 7.15 6.78 1ngqH1 TYR 80 HE2 0.02 -0.01 -0.18 -0.04 6.85 6.64 1ngqH1 MET 81 H -0.27 0.56 0.24 -0.55 8.47 8.46 1ngqH1 MET 81 HA -0.48 0.25 0.82 -0.75 4.52 4.35 1ngqH1 MET 81 HB2 -2.03 -0.01 -0.13 -0.04 2.15 -0.06 1ngqH1 MET 81 HB3 -1.27 -0.02 0.00 -0.04 2.03 0.69 1ngqH1 MET 81 HG2 -0.47 0.02 -0.54 -0.04 2.63 1.60 1ngqH1 MET 81 HG3 -0.48 -0.01 -0.13 -0.04 2.56 1.90 1ngqH1 MET 81 HE3 -0.34 0.00 -0.17 -0.04 2.10 1.55 1ngqH1 GLN 82 H -0.21 0.59 0.32 -0.55 8.47 8.64 1ngqH1 GLN 82 HA -0.15 0.39 1.05 -0.75 4.36 4.90 1ngqH1 GLN 82 HB2 -0.10 -0.05 0.01 -0.04 2.15 1.96 1ngqH1 GLN 82 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.93 1ngqH1 GLN 82 HG2 -0.09 0.03 -0.39 -0.04 2.40 1.91 1ngqH1 GLN 82 HG3 -0.08 0.02 -0.09 -0.04 2.39 2.19 1ngqH1 GLN 82 HE21 -0.06 -0.01 -0.11 -0.04 6.97 6.75 1ngqH1 GLN 82 HE22 -0.07 0.03 -0.20 -0.04 7.69 7.41 1ngqH1 LEU 83 H -0.13 0.43 0.33 -0.55 8.37 8.44 1ngqH1 LEU 83 HA -0.10 0.42 0.84 -0.75 4.35 4.75 1ngqH1 LEU 83 HB2 -0.16 -0.09 0.14 -0.04 1.64 1.49 1ngqH1 LEU 83 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.53 1ngqH1 LEU 83 HG -0.37 -0.04 -0.33 -0.04 1.64 0.86 1ngqH1 LEU 83 HD13 -0.70 -0.00 -0.11 -0.04 0.93 0.08 1ngqH1 LEU 83 HD23 -0.17 0.03 -0.13 -0.04 0.89 0.59 1ngqH1 SER 84 H -0.05 0.52 0.23 -0.55 8.46 8.61 1ngqH1 SER 84 HA -0.05 0.07 0.87 -0.75 4.49 4.63 1ngqH1 SER 84 HB2 -0.04 -0.07 0.07 -0.04 3.95 3.87 1ngqH1 SER 84 HB3 -0.06 -0.05 -0.07 -0.04 3.93 3.72 1ngqH1 SER 85 H -0.03 0.11 0.04 -0.55 8.46 8.03 1ngqH1 SER 85 HA -0.02 0.10 0.28 -0.75 4.49 4.09 1ngqH1 SER 85 HB2 -0.02 0.07 -0.11 -0.04 3.95 3.84 1ngqH1 SER 85 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.98 1ngqH1 LEU 86 H -0.01 0.50 -0.15 -0.55 8.37 8.16 1ngqH1 LEU 86 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1ngqH1 LEU 86 HB2 -0.00 -0.04 -0.07 -0.04 1.64 1.49 1ngqH1 LEU 86 HB3 0.01 -0.03 -0.19 -0.04 1.64 1.38 1ngqH1 LEU 86 HG -0.03 0.10 -0.24 -0.04 1.64 1.42 1ngqH1 LEU 86 HD13 -0.01 -0.03 -0.34 -0.04 0.93 0.51 1ngqH1 LEU 86 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 1ngqH1 THR 87 H 0.02 0.27 0.19 -0.55 8.28 8.22 1ngqH1 THR 87 HA -0.00 0.13 0.70 -0.75 4.39 4.46 1ngqH1 THR 87 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 1ngqH1 THR 87 HG23 -0.00 0.08 -0.15 -0.04 1.22 1.10 1ngqH1 SER 88 H -0.01 0.18 0.14 -0.55 8.46 8.23 1ngqH1 SER 88 HA 0.00 0.26 0.41 -0.75 4.49 4.41 1ngqH1 SER 88 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.96 1ngqH1 SER 88 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1ngqH1 GLU 89 H 0.01 0.01 -0.31 -0.55 8.60 7.77 1ngqH1 GLU 89 HA 0.03 0.13 0.47 -0.75 4.29 4.16 1ngqH1 GLU 89 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 1ngqH1 GLU 89 HB3 0.04 0.06 0.10 -0.04 1.99 2.15 1ngqH1 GLU 89 HG2 0.01 -0.10 0.04 -0.04 2.34 2.25 1ngqH1 GLU 89 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1ngqH1 ASP 90 H 0.06 0.70 -0.24 -0.55 8.40 8.38 1ngqH1 ASP 90 HA 0.16 0.13 0.64 -0.75 4.63 4.81 1ngqH1 ASP 90 HB2 0.09 -0.02 -0.03 -0.04 2.71 2.71 1ngqH1 ASP 90 HB3 0.17 -0.00 0.05 -0.04 2.70 2.87 1ngqH1 SER 91 H 0.08 0.34 -0.17 -0.55 8.46 8.16 1ngqH1 SER 91 HA 0.13 0.12 0.45 -0.75 4.49 4.44 1ngqH1 SER 91 HB2 0.05 -0.01 0.19 -0.04 3.95 4.13 1ngqH1 SER 91 HB3 0.07 0.05 0.22 -0.04 3.93 4.23 1ngqH1 ALA 92 H 0.07 0.45 0.47 -0.55 8.40 8.85 1ngqH1 ALA 92 HA -0.06 0.01 0.52 -0.75 4.34 4.06 1ngqH1 ALA 92 HB3 -0.25 0.12 -0.22 -0.04 1.41 1.01 1ngqH1 VAL 93 H -0.20 0.72 0.38 -0.55 8.24 8.59 1ngqH1 VAL 93 HA -0.17 0.29 0.90 -0.75 4.13 4.39 1ngqH1 VAL 93 HB -0.39 -0.08 0.01 -0.04 2.12 1.62 1ngqH1 VAL 93 HG13 -0.37 -0.01 -0.20 -0.04 0.97 0.35 1ngqH1 VAL 93 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1ngqH1 TYR 94 H -0.03 0.51 0.29 -0.55 8.29 8.51 1ngqH1 TYR 94 HA 0.06 0.30 0.98 -0.75 4.56 5.15 1ngqH1 TYR 94 HB2 0.09 -0.00 0.23 -0.04 3.06 3.33 1ngqH1 TYR 94 HB3 0.24 -0.01 0.00 -0.04 2.98 3.17 1ngqH1 TYR 94 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 1ngqH1 TYR 94 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 1ngqH1 TYR 95 H 0.32 0.46 0.22 -0.55 8.29 8.73 1ngqH1 TYR 95 HA 0.10 0.09 0.91 -0.75 4.56 4.90 1ngqH1 TYR 95 HB2 0.26 -0.06 -0.12 -0.04 3.06 3.10 1ngqH1 TYR 95 HB3 0.23 0.08 0.02 -0.04 2.98 3.27 1ngqH1 TYR 95 HD2 0.20 0.05 -0.27 -0.04 7.15 7.09 1ngqH1 TYR 95 HE2 0.06 0.08 -0.20 -0.04 6.85 6.74 1ngqH1 CYS 96 H -0.14 0.12 0.21 -0.55 8.50 8.14 1ngqH1 CYS 96 HA -1.06 0.30 1.00 -0.75 4.58 4.06 1ngqH1 CYS 96 HB2 -0.90 0.07 0.04 -0.04 2.97 2.13 1ngqH1 CYS 96 HB3 -2.16 0.03 -0.03 -0.04 2.97 0.76 1ngqH1 ALA 97 H -0.41 0.70 0.34 -0.55 8.40 8.49 1ngqH1 ALA 97 HA -0.58 0.23 0.89 -0.75 4.34 4.12 1ngqH1 ALA 97 HB3 -1.26 -0.00 -0.15 -0.04 1.41 -0.04 1ngqH1 ARG 98 H -0.15 0.57 0.27 -0.55 8.46 8.59 1ngqH1 ARG 98 HA 0.12 0.26 0.70 -0.75 4.34 4.66 1ngqH1 ARG 98 HB2 -0.07 0.08 0.08 -0.04 1.90 1.94 1ngqH1 ARG 98 HB3 -0.03 -0.19 -0.01 -0.04 1.80 1.52 1ngqH1 ARG 98 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.46 1ngqH1 ARG 98 HG3 -0.12 0.07 -0.08 -0.04 1.67 1.50 1ngqH1 ARG 98 HD2 -1.86 0.02 -0.15 -0.04 3.22 1.19 1ngqH1 ARG 98 HD3 -0.84 0.03 -0.12 -0.04 3.22 2.25 1ngqH1 TYR 99 H 0.32 0.51 0.26 -0.55 8.29 8.83 1ngqH1 TYR 99 HA -0.17 0.33 0.85 -0.75 4.56 4.83 1ngqH1 TYR 99 HB2 -0.40 0.05 -0.28 -0.04 3.06 2.40 1ngqH1 TYR 99 HB3 0.24 -0.05 0.01 -0.04 2.98 3.14 1ngqH1 TYR 99 HD2 -0.82 -0.04 -0.28 -0.04 7.15 5.97 1ngqH1 TYR 99 HE2 -0.34 0.07 -0.25 -0.04 6.85 6.29 1ngqH1 ASP 100 H -0.38 0.52 0.25 -0.55 8.40 8.25 1ngqH1 ASP 100 HA -0.03 0.16 0.69 -0.75 4.63 4.70 1ngqH1 ASP 100 HB2 0.08 0.11 0.16 -0.04 2.71 3.02 1ngqH1 ASP 100 HB3 -0.65 -0.14 0.29 -0.04 2.70 2.16 1ngqH1 TYR 101 H -0.29 0.39 0.28 -0.55 8.29 8.13 1ngqH1 TYR 101 HA -0.66 0.11 0.41 -0.75 4.56 3.67 1ngqH1 TYR 101 HB2 -0.67 -0.00 0.04 -0.04 3.06 2.38 1ngqH1 TYR 101 HB3 -1.32 0.02 0.14 -0.04 2.98 1.78 1ngqH1 TYR 101 HD2 -1.53 -0.01 -0.10 -0.04 7.15 5.47 1ngqH1 TYR 101 HE2 -0.40 0.01 -0.05 -0.04 6.85 6.37 1ngqH1 TYR 102 H -0.42 0.14 0.04 -0.55 8.29 7.50 1ngqH1 TYR 102 HA -0.39 0.18 0.65 -0.75 4.56 4.25 1ngqH1 TYR 102 HB2 -0.21 0.01 0.05 -0.04 3.06 2.87 1ngqH1 TYR 102 HB3 -0.16 0.02 0.13 -0.04 2.98 2.94 1ngqH1 TYR 102 HD2 -0.15 0.13 0.07 -0.04 7.15 7.17 1ngqH1 TYR 102 HE2 0.16 0.04 -0.05 -0.04 6.85 6.95 1ngqH1 GLY 103 H -0.34 -0.04 -0.52 -0.55 8.43 6.99 1ngqH1 GLY 103 HA2 -0.15 0.24 0.81 -0.51 4.01 4.40 1ngqH1 GLY 103 HA3 -0.19 -0.09 0.32 -0.51 4.01 3.54 1ngqH1 SER 104 H -0.44 0.04 0.13 -0.55 8.46 7.64 1ngqH1 SER 104 HA -0.31 0.32 0.96 -0.75 4.49 4.71 1ngqH1 SER 104 HB2 -0.82 -0.06 0.07 -0.04 3.95 3.10 1ngqH1 SER 104 HB3 -0.24 0.05 0.15 -0.04 3.93 3.85 1ngqH1 SER 105 H -0.67 0.49 -0.02 -0.55 8.46 7.71 1ngqH1 SER 105 HA -1.00 0.01 0.23 -0.75 4.49 2.99 1ngqH1 SER 105 HB2 -0.21 0.15 0.03 -0.04 3.95 3.88 1ngqH1 SER 105 HB3 -0.10 -0.05 0.10 -0.04 3.93 3.84 1ngqH1 TYR 106 H -0.78 0.00 0.12 -0.55 8.29 7.08 1ngqH1 TYR 106 HA -0.04 0.28 0.80 -0.75 4.56 4.85 1ngqH1 TYR 106 HB2 0.04 0.02 -0.10 -0.04 3.06 2.98 1ngqH1 TYR 106 HB3 -0.01 0.16 -0.03 -0.04 2.98 3.06 1ngqH1 TYR 106 HD2 -0.06 -0.03 -0.13 -0.04 7.15 6.89 1ngqH1 TYR 106 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1ngqH1 PHE 107 H 0.48 0.26 0.01 -0.55 8.34 8.54 1ngqH1 PHE 107 HA 0.13 0.43 0.89 -0.75 4.62 5.31 1ngqH1 PHE 107 HB2 0.44 0.01 0.17 -0.04 3.15 3.73 1ngqH1 PHE 107 HB3 -0.08 0.05 0.01 -0.04 3.06 3.00 1ngqH1 PHE 107 HD2 -0.02 0.04 -0.14 -0.04 7.28 7.12 1ngqH1 PHE 107 HE2 -0.43 0.00 -0.13 -0.04 7.38 6.78 1ngqH1 PHE 107 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.74 1ngqH1 ASP 108 H 0.22 0.15 -0.23 -0.55 8.40 7.99 1ngqH1 ASP 108 HA -0.10 0.11 0.43 -0.75 4.63 4.32 1ngqH1 ASP 108 HB2 -0.37 0.07 -0.02 -0.04 2.71 2.34 1ngqH1 ASP 108 HB3 -0.34 -0.03 -0.01 -0.04 2.70 2.28 1ngqH1 TYR 109 H 0.13 0.04 0.02 -0.55 8.29 7.93 1ngqH1 TYR 109 HA 0.19 0.26 0.97 -0.75 4.56 5.22 1ngqH1 TYR 109 HB2 -0.14 -0.09 -0.02 -0.04 3.06 2.77 1ngqH1 TYR 109 HB3 -0.01 0.09 -0.18 -0.04 2.98 2.84 1ngqH1 TYR 109 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 1ngqH1 TYR 109 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.75 1ngqH1 TRP 110 H 0.42 0.26 0.21 -0.55 7.97 8.31 1ngqH1 TRP 110 HA 0.03 0.12 0.98 -0.75 4.62 5.00 1ngqH1 TRP 110 HB2 -0.04 -0.01 0.09 -0.04 3.23 3.22 1ngqH1 TRP 110 HB3 -0.06 0.16 0.05 -0.04 3.23 3.33 1ngqH1 TRP 110 HD1 -0.06 0.03 -0.52 -0.04 7.22 6.63 1ngqH1 TRP 110 HE1 0.04 0.39 -0.04 -0.04 10.20 10.54 1ngqH1 TRP 110 HE3 -0.25 0.09 -0.08 -0.04 7.59 7.31 1ngqH1 TRP 110 HZ2 -0.35 -0.04 -0.08 -0.04 7.44 6.94 1ngqH1 TRP 110 HZ3 -0.26 -0.04 -0.17 -0.04 7.13 6.62 1ngqH1 TRP 110 HH2 -0.25 -0.05 -0.13 -0.04 7.19 6.72 1ngqH1 GLY 111 H 0.13 0.43 0.36 -0.55 8.43 8.81 1ngqH1 GLY 111 HA2 0.12 0.33 0.70 -0.51 4.01 4.65 1ngqH1 GLY 111 HA3 0.07 -0.07 0.40 -0.51 4.01 3.89 1ngqH1 GLN 112 H 0.12 0.14 0.24 -0.55 8.47 8.43 1ngqH1 GLN 112 HA 0.23 0.16 0.68 -0.75 4.36 4.68 1ngqH1 GLN 112 HB2 0.09 0.11 0.12 -0.04 2.15 2.43 1ngqH1 GLN 112 HB3 0.11 -0.00 0.24 -0.04 2.02 2.33 1ngqH1 GLN 112 HG2 0.11 0.01 0.01 -0.04 2.40 2.49 1ngqH1 GLN 112 HG3 0.08 -0.02 0.15 -0.04 2.39 2.56 1ngqH1 GLN 112 HE21 0.05 -0.02 0.04 -0.04 6.97 6.99 1ngqH1 GLN 112 HE22 0.06 -0.01 0.05 -0.04 7.69 7.75 1ngqH1 GLY 113 H 0.17 -0.14 -0.32 -0.55 8.43 7.60 1ngqH1 GLY 113 HA2 -0.14 0.16 0.32 -0.51 4.01 3.84 1ngqH1 GLY 113 HA3 -0.51 0.06 0.22 -0.51 4.01 3.27 1ngqH1 THR 114 H 0.01 0.37 0.24 -0.55 8.28 8.35 1ngqH1 THR 114 HA 0.05 0.29 0.66 -0.75 4.39 4.64 1ngqH1 THR 114 HB 0.17 -0.09 0.08 -0.04 4.32 4.44 1ngqH1 THR 114 HG23 0.10 -0.04 -0.42 -0.04 1.22 0.82 1ngqH1 THR 115 H 0.05 0.67 0.19 -0.55 8.28 8.64 1ngqH1 THR 115 HA 0.02 0.14 0.77 -0.75 4.39 4.57 1ngqH1 THR 115 HB 0.05 -0.08 0.27 -0.04 4.32 4.52 1ngqH1 THR 115 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.10 1ngqH1 LEU 116 H 0.15 0.79 0.43 -0.55 8.37 9.19 1ngqH1 LEU 116 HA 0.12 0.17 0.81 -0.75 4.35 4.70 1ngqH1 LEU 116 HB2 0.24 -0.02 -0.03 -0.04 1.64 1.79 1ngqH1 LEU 116 HB3 0.43 0.08 0.18 -0.04 1.64 2.30 1ngqH1 LEU 116 HG 0.12 -0.05 -0.46 -0.04 1.64 1.21 1ngqH1 LEU 116 HD13 0.05 0.01 -0.18 -0.04 0.93 0.77 1ngqH1 LEU 116 HD23 0.07 0.04 -0.20 -0.04 0.89 0.75 1ngqH1 THR 117 H 0.11 0.68 0.35 -0.55 8.28 8.87 1ngqH1 THR 117 HA 0.11 0.15 0.95 -0.75 4.39 4.84 1ngqH1 THR 117 HB 0.16 -0.01 0.17 -0.04 4.32 4.61 1ngqH1 THR 117 HG23 0.22 -0.01 -0.15 -0.04 1.22 1.23 1ngqH1 VAL 118 H 0.07 0.22 0.07 -0.55 8.24 8.06 1ngqH1 VAL 118 HA 0.05 0.27 0.79 -0.75 4.13 4.48 1ngqH1 VAL 118 HB 0.03 -0.03 -0.17 -0.04 2.12 1.91 1ngqH1 VAL 118 HG13 0.01 -0.02 -0.60 -0.04 0.97 0.33 1ngqH1 VAL 118 HG23 0.06 0.01 -0.34 -0.04 0.95 0.64 1ngqH1 SER 119 H 0.02 0.72 0.24 -0.55 8.46 8.89 1ngqH1 SER 119 HA -0.08 -0.01 0.70 -0.75 4.49 4.34 1ngqH1 SER 119 HB2 -0.04 0.03 -0.22 -0.04 3.95 3.68 1ngqH1 SER 119 HB3 -0.10 0.08 -0.07 -0.04 3.93 3.80 1ngqH1 SER 120 H -0.13 0.09 0.18 -0.55 8.46 8.05 1ngqH1 SER 120 HA -0.08 0.16 0.59 -0.75 4.49 4.40 1ngqH1 SER 120 HB2 -0.07 0.04 0.09 -0.04 3.95 3.97 1ngqH1 SER 120 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92 1ngqH1 ALA 121 H -0.40 -0.02 -0.17 -0.55 8.40 7.26 1ngqH1 ALA 121 HA -0.20 0.07 0.47 -0.75 4.34 3.92 1ngqH1 ALA 121 HB3 -0.56 0.05 -0.00 -0.04 1.41 0.85 1ngqH1 LYS 122 H -0.09 0.18 0.12 -0.55 8.42 8.07 1ngqH1 LYS 122 HA 0.08 0.08 0.63 -0.75 4.32 4.35 1ngqH1 LYS 122 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 1ngqH1 LYS 122 HB3 0.06 0.19 -0.19 -0.04 1.79 1.81 1ngqH1 LYS 122 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1ngqH1 LYS 122 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 1ngqH1 LYS 122 HD2 0.06 0.07 0.03 -0.04 1.69 1.81 1ngqH1 LYS 122 HD3 0.07 -0.05 0.09 -0.04 1.68 1.75 1ngqH1 LYS 122 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1ngqH1 LYS 122 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1ngqH1 THR 123 H 0.17 0.05 0.05 -0.55 8.28 8.00 1ngqH1 THR 123 HA 0.32 0.16 0.23 -0.75 4.39 4.34 1ngqH1 THR 123 HB 0.10 -0.03 0.08 -0.04 4.32 4.44 1ngqH1 THR 123 HG23 0.10 0.06 -0.33 -0.04 1.22 1.00 1ngqH1 THR 124 H 0.35 1.02 0.41 -0.55 8.28 9.50 1ngqH1 THR 124 HA 0.14 0.09 0.79 -0.75 4.39 4.66 1ngqH1 THR 124 HB 0.18 -0.15 0.02 -0.04 4.32 4.32 1ngqH1 THR 124 HG23 0.08 0.04 -0.01 -0.04 1.22 1.29 1ngqH1 PRO 125 HA 0.05 0.02 0.50 -0.51 4.44 4.50 1ngqH1 PRO 125 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 1ngqH1 PRO 125 HB3 0.16 -0.01 0.07 -0.04 2.02 2.19 1ngqH1 PRO 125 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1ngqH1 PRO 125 HG3 0.06 0.01 0.07 -0.04 2.03 2.13 1ngqH1 PRO 125 HD2 0.09 0.10 0.25 -0.04 3.68 4.09 1ngqH1 PRO 125 HD3 0.12 0.14 0.10 -0.04 3.65 3.98 1ngqH1 PRO 126 HA 0.06 0.30 0.18 -0.51 4.44 4.48 1ngqH1 PRO 126 HB2 -0.11 -0.06 -0.25 -0.04 2.28 1.82 1ngqH1 PRO 126 HB3 -0.19 0.01 -0.18 -0.04 2.02 1.62 1ngqH1 PRO 126 HG2 -0.12 -0.00 -0.16 -0.04 2.03 1.70 1ngqH1 PRO 126 HG3 -0.27 0.01 -0.17 -0.04 2.03 1.55 1ngqH1 PRO 126 HD2 -0.03 0.05 0.12 -0.04 3.68 3.78 1ngqH1 PRO 126 HD3 -0.61 0.15 0.09 -0.04 3.65 3.24 1ngqH1 SER 127 H -0.02 0.28 0.06 -0.55 8.46 8.23 1ngqH1 SER 127 HA -0.20 0.13 0.77 -0.75 4.49 4.44 1ngqH1 SER 127 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 1ngqH1 SER 127 HB3 -0.48 -0.03 0.03 -0.04 3.93 3.41 1ngqH1 VAL 128 H -0.25 0.15 0.01 -0.55 8.24 7.60 1ngqH1 VAL 128 HA -0.18 0.33 0.80 -0.75 4.13 4.33 1ngqH1 VAL 128 HB -0.16 -0.00 -0.03 -0.04 2.12 1.89 1ngqH1 VAL 128 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 1ngqH1 VAL 128 HG23 -0.14 -0.00 -0.13 -0.04 0.95 0.64 1ngqH1 TYR 129 H -0.01 0.54 0.43 -0.55 8.29 8.70 1ngqH1 TYR 129 HA 0.02 0.17 0.77 -0.75 4.56 4.76 1ngqH1 TYR 129 HB2 0.03 -0.08 0.09 -0.04 3.06 3.05 1ngqH1 TYR 129 HB3 0.02 0.06 0.08 -0.04 2.98 3.11 1ngqH1 TYR 129 HD2 0.02 -0.02 0.01 -0.04 7.15 7.12 1ngqH1 TYR 129 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1ngqH1 PRO 130 HA 0.10 0.09 0.79 -0.51 4.44 4.90 1ngqH1 PRO 130 HB2 0.10 0.02 -0.03 -0.04 2.28 2.33 1ngqH1 PRO 130 HB3 0.08 0.01 -0.03 -0.04 2.02 2.04 1ngqH1 PRO 130 HG2 0.10 0.05 0.21 -0.04 2.03 2.36 1ngqH1 PRO 130 HG3 0.10 0.06 0.12 -0.04 2.03 2.27 1ngqH1 PRO 130 HD2 0.20 0.11 0.26 -0.04 3.68 4.20 1ngqH1 PRO 130 HD3 0.13 0.16 0.20 -0.04 3.65 4.09 1ngqH1 LEU 131 H 0.11 0.57 0.32 -0.55 8.37 8.84 1ngqH1 LEU 131 HA 0.05 0.16 0.77 -0.75 4.35 4.58 1ngqH1 LEU 131 HB2 0.09 -0.01 0.10 -0.04 1.64 1.77 1ngqH1 LEU 131 HB3 0.04 0.02 -0.07 -0.04 1.64 1.58 1ngqH1 LEU 131 HG 0.11 -0.03 -0.28 -0.04 1.64 1.40 1ngqH1 LEU 131 HD13 0.07 -0.02 -0.24 -0.04 0.93 0.70 1ngqH1 LEU 131 HD23 0.06 0.04 -0.29 -0.04 0.89 0.66 1ngqH1 ALA 132 H 0.05 0.29 0.18 -0.55 8.40 8.37 1ngqH1 ALA 132 HA -0.16 0.09 0.66 -0.75 4.34 4.18 1ngqH1 ALA 132 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 1ngqH1 PRO 133 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1ngqH1 PRO 133 HB2 0.04 -0.08 0.01 -0.04 2.28 2.21 1ngqH1 PRO 133 HB3 -0.02 0.10 0.11 -0.04 2.02 2.16 1ngqH1 PRO 133 HG2 0.15 -0.01 -0.04 -0.04 2.03 2.09 1ngqH1 PRO 133 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1ngqH1 PRO 133 HD2 -0.12 0.04 0.15 -0.04 3.68 3.71 1ngqH1 PRO 133 HD3 -0.29 0.27 0.17 -0.04 3.65 3.76 1ngqH1 GLY 134 H 0.03 0.17 0.02 -0.55 8.43 8.10 1ngqH1 GLY 134 HA2 0.06 0.10 0.75 -0.51 4.01 4.41 1ngqH1 GLY 134 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 1ngqH1 SER 135 H 0.06 0.24 -0.07 -0.55 8.46 8.15 1ngqH1 SER 135 HA 0.04 0.06 0.15 -0.75 4.49 3.98 1ngqH1 SER 141 HA 0.02 0.01 0.30 -0.75 4.49 4.07 1ngqH1 SER 141 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 1ngqH1 SER 141 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1ngqH1 MET 142 H 0.01 0.18 0.15 -0.55 8.47 8.26 1ngqH1 MET 142 HA 0.02 0.11 0.83 -0.75 4.52 4.73 1ngqH1 VAL 143 H 0.00 0.64 0.22 -0.55 8.24 8.55 1ngqH1 VAL 143 HA -0.01 0.10 0.76 -0.75 4.13 4.23 1ngqH1 VAL 143 HB 0.10 0.03 -0.18 -0.04 2.12 2.03 1ngqH1 VAL 143 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 1ngqH1 VAL 143 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 1ngqH1 THR 144 H -0.08 0.16 0.14 -0.55 8.28 7.95 1ngqH1 THR 144 HA -0.17 0.24 1.15 -0.75 4.39 4.85 1ngqH1 THR 144 HB -0.07 -0.04 0.06 -0.04 4.32 4.23 1ngqH1 THR 144 HG23 -0.06 0.01 -0.21 -0.04 1.22 0.91 1ngqH1 LEU 145 H -0.34 0.78 0.46 -0.55 8.37 8.73 1ngqH1 LEU 145 HA -0.24 0.28 0.86 -0.75 4.35 4.49 1ngqH1 LEU 145 HB2 -0.52 -0.05 0.09 -0.04 1.64 1.12 1ngqH1 LEU 145 HB3 -0.29 0.01 0.13 -0.04 1.64 1.44 1ngqH1 LEU 145 HG -0.55 -0.01 -0.19 -0.04 1.64 0.85 1ngqH1 LEU 145 HD13 -0.99 -0.01 -0.04 -0.04 0.93 -0.15 1ngqH1 LEU 145 HD23 -1.08 0.04 -0.12 -0.04 0.89 -0.31 1ngqH1 GLY 146 H 0.08 0.50 0.38 -0.55 8.43 8.84 1ngqH1 GLY 146 HA2 0.37 0.11 0.88 -0.51 4.01 4.85 1ngqH1 GLY 146 HA3 0.16 0.01 0.40 -0.51 4.01 4.06 1ngqH1 CYS 147 H 0.35 0.72 0.49 -0.55 8.50 9.50 1ngqH1 CYS 147 HA 0.12 0.22 1.10 -0.75 4.58 5.26 1ngqH1 CYS 147 HB2 -0.03 -0.04 0.03 -0.04 2.97 2.89 1ngqH1 CYS 147 HB3 -0.05 0.01 -0.19 -0.04 2.97 2.69 1ngqH1 LEU 148 H 0.10 0.73 0.36 -0.55 8.37 9.01 1ngqH1 LEU 148 HA 0.11 0.11 0.91 -0.75 4.35 4.74 1ngqH1 LEU 148 HB2 0.12 -0.01 -0.03 -0.04 1.64 1.68 1ngqH1 LEU 148 HB3 0.21 0.01 0.20 -0.04 1.64 2.01 1ngqH1 LEU 148 HG 0.19 -0.00 -0.21 -0.04 1.64 1.57 1ngqH1 LEU 148 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 1ngqH1 LEU 148 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1ngqH1 VAL 149 H 0.10 0.94 0.38 -0.55 8.24 9.11 1ngqH1 VAL 149 HA -0.01 0.11 0.62 -0.75 4.13 4.09 1ngqH1 VAL 149 HB 0.05 0.03 0.09 -0.04 2.12 2.25 1ngqH1 VAL 149 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 1ngqH1 VAL 149 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.58 1ngqH1 LYS 150 H 0.08 0.50 0.06 -0.55 8.42 8.50 1ngqH1 LYS 150 HA 0.17 0.07 1.05 -0.75 4.32 4.85 1ngqH1 LYS 150 HB2 0.18 -0.06 -0.07 -0.04 1.87 1.88 1ngqH1 LYS 150 HB3 0.25 0.14 0.11 -0.04 1.79 2.25 1ngqH1 LYS 150 HG2 0.15 0.05 -0.23 -0.04 1.46 1.38 1ngqH1 LYS 150 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.47 1ngqH1 LYS 150 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.66 1ngqH1 LYS 150 HD3 0.20 0.02 -0.04 -0.04 1.68 1.81 1ngqH1 LYS 150 HE2 0.10 0.03 -0.06 -0.04 2.99 3.02 1ngqH1 LYS 150 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 1ngqH1 GLY 151 H 0.07 0.20 0.22 -0.55 8.43 8.37 1ngqH1 GLY 151 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 1ngqH1 GLY 151 HA3 0.06 -0.02 0.34 -0.51 4.01 3.89 1ngqH1 TYR 152 H -0.18 0.38 0.06 -0.55 8.29 8.01 1ngqH1 TYR 152 HA -0.00 0.40 0.59 -0.75 4.56 4.80 1ngqH1 TYR 152 HB2 -0.47 0.10 -0.02 -0.04 3.06 2.63 1ngqH1 TYR 152 HB3 -0.14 -0.12 -0.38 -0.04 2.98 2.29 1ngqH1 TYR 152 HD2 -0.10 0.12 -0.40 -0.04 7.15 6.72 1ngqH1 TYR 152 HE2 -0.07 -0.04 -0.27 -0.04 6.85 6.42 1ngqH1 PHE 153 H 0.25 0.90 0.29 -0.55 8.34 9.23 1ngqH1 PHE 153 HA 0.26 -0.11 0.34 -0.75 4.62 4.36 1ngqH1 PHE 153 HB2 0.03 0.13 -0.11 -0.04 3.15 3.15 1ngqH1 PHE 153 HB3 0.08 0.08 -0.16 -0.04 3.06 3.03 1ngqH1 PHE 153 HD2 0.01 -0.02 -0.35 -0.04 7.28 6.88 1ngqH1 PHE 153 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.22 1ngqH1 PHE 153 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.26 1ngqH1 PRO 154 HA -1.51 0.08 0.26 -0.51 4.44 2.76 1ngqH1 PRO 154 HB2 -0.26 0.18 0.11 -0.04 2.28 2.28 1ngqH1 PRO 154 HB3 -0.63 0.02 0.07 -0.04 2.02 1.45 1ngqH1 PRO 154 HG2 -0.06 0.08 -0.02 -0.04 2.03 1.99 1ngqH1 PRO 154 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1ngqH1 PRO 154 HD2 0.12 0.02 0.17 -0.04 3.68 3.95 1ngqH1 PRO 154 HD3 0.17 0.06 0.20 -0.04 3.65 4.04 1ngqH1 GLU 155 H -0.32 0.09 0.09 -0.55 8.60 7.91 1ngqH1 GLU 155 HA -0.00 0.05 0.41 -0.75 4.29 3.99 1ngqH1 GLU 155 HB2 -0.65 -0.03 0.06 -0.04 2.09 1.43 1ngqH1 GLU 155 HB3 -0.20 0.02 0.05 -0.04 1.99 1.81 1ngqH1 GLU 155 HG2 -0.20 0.02 -0.03 -0.04 2.34 2.09 1ngqH1 GLU 155 HG3 -0.13 0.03 -0.03 -0.04 2.34 2.16 1ngqH1 PRO 156 HA -0.00 0.02 0.34 -0.51 4.44 4.28 1ngqH1 PRO 156 HB2 -0.04 0.16 0.08 -0.04 2.28 2.43 1ngqH1 PRO 156 HB3 -0.04 0.00 0.06 -0.04 2.02 2.01 1ngqH1 PRO 156 HG2 -0.04 0.03 -0.14 -0.04 2.03 1.84 1ngqH1 PRO 156 HG3 -0.04 0.03 -0.01 -0.04 2.03 1.97 1ngqH1 PRO 156 HD2 -0.04 -0.01 0.16 -0.04 3.68 3.76 1ngqH1 PRO 156 HD3 -0.04 0.16 0.42 -0.04 3.65 4.15 1ngqH1 VAL 157 H -0.08 0.27 0.21 -0.55 8.24 8.10 1ngqH1 VAL 157 HA -0.09 0.28 0.85 -0.75 4.13 4.42 1ngqH1 VAL 157 HB -0.30 0.08 0.01 -0.04 2.12 1.86 1ngqH1 VAL 157 HG13 -1.13 -0.02 -0.26 -0.04 0.97 -0.47 1ngqH1 VAL 157 HG23 -0.24 -0.03 -0.22 -0.04 0.95 0.42 1ngqH1 THR 158 H -0.09 0.61 0.34 -0.55 8.28 8.58 1ngqH1 THR 158 HA -0.05 0.14 0.86 -0.75 4.39 4.58 1ngqH1 THR 158 HB -0.06 -0.04 0.01 -0.04 4.32 4.19 1ngqH1 THR 158 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 1ngqH1 VAL 159 H -0.05 0.22 0.15 -0.55 8.24 8.02 1ngqH1 VAL 159 HA -0.16 0.34 0.99 -0.75 4.13 4.54 1ngqH1 VAL 159 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 1ngqH1 VAL 159 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.53 1ngqH1 VAL 159 HG23 -0.09 -0.00 -0.34 -0.04 0.95 0.48 1ngqH1 THR 160 H -0.27 0.52 0.33 -0.55 8.28 8.31 1ngqH1 THR 160 HA 0.01 0.15 0.63 -0.75 4.39 4.41 1ngqH1 THR 160 HB -0.09 0.07 -0.15 -0.04 4.32 4.11 1ngqH1 THR 160 HG23 -0.06 -0.05 -0.18 -0.04 1.22 0.89 1ngqH1 TRP 161 H 0.21 0.37 0.14 -0.55 7.97 8.14 1ngqH1 TRP 161 HA -0.01 0.25 1.01 -0.75 4.62 5.11 1ngqH1 TRP 161 HB2 -0.03 0.19 0.07 -0.04 3.23 3.42 1ngqH1 TRP 161 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.13 1ngqH1 TRP 161 HD1 -0.04 0.05 -0.26 -0.04 7.22 6.93 1ngqH1 TRP 161 HE1 -0.02 -0.01 -0.36 -0.04 10.20 9.78 1ngqH1 TRP 161 HE3 -0.02 -0.04 -0.22 -0.04 7.59 7.27 1ngqH1 TRP 161 HZ2 -0.00 0.17 -0.28 -0.04 7.44 7.29 1ngqH1 TRP 161 HZ3 -0.06 -0.00 -0.25 -0.04 7.13 6.78 1ngqH1 TRP 161 HH2 -0.05 0.04 -0.32 -0.04 7.19 6.82 1ngqH1 ASN 162 H 0.12 0.89 0.34 -0.55 8.53 9.34 1ngqH1 ASN 162 HA 0.07 0.06 0.34 -0.75 4.76 4.49 1ngqH1 ASN 162 HB2 0.12 -0.02 -0.04 -0.04 2.88 2.90 1ngqH1 ASN 162 HB3 0.08 0.04 0.22 -0.04 2.79 3.08 1ngqH1 ASN 162 HD21 0.13 0.13 0.05 -0.04 7.03 7.30 1ngqH1 ASN 162 HD22 0.10 -0.02 -0.03 -0.04 7.74 7.75 1ngqH1 SER 163 H -0.01 0.12 -0.39 -0.55 8.46 7.64 1ngqH1 SER 163 HA -0.02 0.03 0.16 -0.75 4.49 3.90 1ngqH1 SER 163 HB2 0.01 0.23 -0.35 -0.04 3.95 3.81 1ngqH1 SER 163 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 1ngqH1 GLY 164 H 0.05 0.32 -0.64 -0.55 8.43 7.62 1ngqH1 GLY 164 HA2 0.04 -0.01 0.20 -0.51 4.01 3.73 1ngqH1 GLY 164 HA3 0.02 0.17 0.58 -0.51 4.01 4.27 1ngqH1 SER 165 H 0.04 0.60 -0.19 -0.55 8.46 8.36 1ngqH1 SER 165 HA 0.03 0.01 0.39 -0.75 4.49 4.16 1ngqH1 SER 165 HB2 0.05 -0.05 0.10 -0.04 3.95 4.00 1ngqH1 SER 165 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 1ngqH1 LEU 166 H 0.09 0.30 -0.25 -0.55 8.37 7.96 1ngqH1 LEU 166 HA 0.03 0.04 0.64 -0.75 4.35 4.30 1ngqH1 LEU 166 HB2 0.18 -0.02 -0.02 -0.04 1.64 1.75 1ngqH1 LEU 166 HB3 0.03 0.04 -0.11 -0.04 1.64 1.56 1ngqH1 LEU 166 HG 0.09 -0.03 -0.11 -0.04 1.64 1.55 1ngqH1 LEU 166 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1ngqH1 LEU 166 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1ngqH1 SER 167 H 0.00 0.11 0.24 -0.55 8.46 8.26 1ngqH1 SER 167 HA 0.01 0.14 0.81 -0.75 4.49 4.69 1ngqH1 SER 167 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1ngqH1 SER 167 HB3 0.01 0.21 -0.14 -0.04 3.93 3.97 1ngqH1 SER 168 H -0.04 0.06 0.16 -0.55 8.46 8.10 1ngqH1 SER 168 HA -0.08 0.13 0.87 -0.75 4.49 4.66 1ngqH1 SER 168 HB2 -0.03 -0.03 0.17 -0.04 3.95 4.01 1ngqH1 SER 168 HB3 -0.05 0.06 -0.01 -0.04 3.93 3.89 1ngqH1 GLY 169 H -0.14 0.16 0.20 -0.55 8.43 8.10 1ngqH1 GLY 169 HA2 -0.16 0.02 0.30 -0.51 4.01 3.66 1ngqH1 GLY 169 HA3 -0.12 0.14 0.57 -0.51 4.01 4.09 1ngqH1 VAL 170 H -0.28 0.14 -0.10 -0.55 8.24 7.45 1ngqH1 VAL 170 HA -0.29 0.37 1.04 -0.75 4.13 4.49 1ngqH1 VAL 170 HB -0.10 0.04 -0.06 -0.04 2.12 1.96 1ngqH1 VAL 170 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1ngqH1 VAL 170 HG23 -0.17 0.01 -0.31 -0.04 0.95 0.45 1ngqH1 HIS 171 H -0.10 0.82 0.31 -0.55 8.41 8.90 1ngqH1 HIS 171 HA -0.21 0.14 0.83 -0.75 4.63 4.64 1ngqH1 HIS 171 HB2 -0.17 -0.02 0.08 -0.04 3.26 3.11 1ngqH1 HIS 171 HB3 -0.64 0.01 -0.04 -0.04 3.20 2.49 1ngqH1 HIS 171 HD2 -0.15 0.02 -0.01 -0.04 6.97 6.79 1ngqH1 HIS 171 HE1 -0.05 -0.02 -0.11 -0.04 7.75 7.52 1ngqH1 THR 172 H -0.17 0.26 0.11 -0.55 8.28 7.94 1ngqH1 THR 172 HA 0.03 0.11 1.02 -0.75 4.39 4.79 1ngqH1 THR 172 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 1ngqH1 THR 172 HG23 0.04 0.02 -0.07 -0.04 1.22 1.18 1ngqH1 PHE 173 H 0.24 0.46 0.28 -0.55 8.34 8.77 1ngqH1 PHE 173 HA 0.06 0.10 0.63 -0.75 4.62 4.66 1ngqH1 PHE 173 HB2 0.06 -0.04 0.13 -0.04 3.15 3.26 1ngqH1 PHE 173 HB3 0.05 0.08 0.14 -0.04 3.06 3.29 1ngqH1 PHE 173 HD2 0.05 0.08 -0.08 -0.04 7.28 7.29 1ngqH1 PHE 173 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1ngqH1 PHE 173 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 1ngqH1 PRO 174 HA 0.09 0.02 0.57 -0.51 4.44 4.60 1ngqH1 PRO 174 HB2 0.09 0.09 0.04 -0.04 2.28 2.46 1ngqH1 PRO 174 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1ngqH1 PRO 174 HG2 0.11 0.03 0.09 -0.04 2.03 2.21 1ngqH1 PRO 174 HG3 0.08 0.05 0.11 -0.04 2.03 2.23 1ngqH1 PRO 174 HD2 0.23 0.09 0.21 -0.04 3.68 4.18 1ngqH1 PRO 174 HD3 0.26 0.09 0.26 -0.04 3.65 4.22 1ngqH1 ALA 175 H 0.08 0.04 0.19 -0.55 8.40 8.16 1ngqH1 ALA 175 HA 0.15 0.32 0.77 -0.75 4.34 4.82 1ngqH1 ALA 175 HB3 0.11 -0.04 0.00 -0.04 1.41 1.44 1ngqH1 VAL 176 H 0.13 0.58 0.41 -0.55 8.24 8.81 1ngqH1 VAL 176 HA 0.11 0.14 0.85 -0.75 4.13 4.48 1ngqH1 VAL 176 HB 0.04 0.02 -0.03 -0.04 2.12 2.11 1ngqH1 VAL 176 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 1ngqH1 VAL 176 HG23 0.05 0.02 0.03 -0.04 0.95 1.01 1ngqH1 LEU 177 H 0.05 0.20 0.07 -0.55 8.37 8.15 1ngqH1 LEU 177 HA -0.31 0.08 0.27 -0.75 4.35 3.65 1ngqH1 LEU 177 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 1ngqH1 LEU 177 HB3 -0.05 0.03 0.18 -0.04 1.64 1.76 1ngqH1 LEU 177 HG -0.16 -0.14 -0.12 -0.04 1.64 1.18 1ngqH1 LEU 177 HD13 -0.63 0.01 -0.28 -0.04 0.93 -0.01 1ngqH1 LEU 177 HD23 -0.02 0.03 0.01 -0.04 0.89 0.86 1ngqH1 GLN 178 H -0.10 0.97 0.31 -0.55 8.47 9.09 1ngqH1 GLN 178 HA -0.04 0.10 0.96 -0.75 4.36 4.64 1ngqH1 GLN 178 HB2 -0.02 0.07 0.13 -0.04 2.15 2.30 1ngqH1 GLN 178 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1ngqH1 GLN 178 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.30 1ngqH1 GLN 178 HG3 0.00 -0.04 -0.38 -0.04 2.39 1.93 1ngqH1 GLN 178 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 1ngqH1 GLN 178 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1ngqH1 SER 179 H -0.06 0.16 0.02 -0.55 8.46 8.04 1ngqH1 SER 179 HA -0.05 -0.00 0.35 -0.75 4.49 4.03 1ngqH1 SER 179 HB2 -0.04 0.28 0.44 -0.04 3.95 4.59 1ngqH1 SER 179 HB3 -0.04 -0.01 0.19 -0.04 3.93 4.02 1ngqH1 ASP 180 H -0.10 0.10 0.02 -0.55 8.40 7.86 1ngqH1 ASP 180 HA -0.16 0.03 0.31 -0.75 4.63 4.05 1ngqH1 ASP 180 HB2 -0.14 0.34 -0.01 -0.04 2.71 2.86 1ngqH1 ASP 180 HB3 -0.24 -0.16 0.16 -0.04 2.70 2.42 1ngqH1 LEU 181 H -0.14 0.09 -1.14 -0.55 8.37 6.63 1ngqH1 LEU 181 HA -0.05 0.20 0.73 -0.75 4.35 4.47 1ngqH1 LEU 181 HB2 -0.07 0.15 -0.13 -0.04 1.64 1.55 1ngqH1 LEU 181 HB3 -0.05 -0.03 -0.15 -0.04 1.64 1.37 1ngqH1 LEU 181 HG 0.02 -0.01 -0.42 -0.04 1.64 1.19 1ngqH1 LEU 181 HD13 0.01 0.01 -0.25 -0.04 0.93 0.65 1ngqH1 LEU 181 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1ngqH1 TYR 182 H -0.12 0.59 0.21 -0.55 8.29 8.43 1ngqH1 TYR 182 HA -0.13 0.25 0.61 -0.75 4.56 4.53 1ngqH1 TYR 182 HB2 -1.28 0.08 -0.09 -0.04 3.06 1.73 1ngqH1 TYR 182 HB3 -0.41 -0.03 -0.12 -0.04 2.98 2.39 1ngqH1 TYR 182 HD2 -0.15 0.09 -0.25 -0.04 7.15 6.80 1ngqH1 TYR 182 HE2 -0.19 -0.01 -0.10 -0.04 6.85 6.52 1ngqH1 THR 183 H 0.09 0.38 0.37 -0.55 8.28 8.57 1ngqH1 THR 183 HA 0.16 0.20 0.95 -0.75 4.39 4.95 1ngqH1 THR 183 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1ngqH1 THR 183 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.12 1ngqH1 LEU 184 H 0.21 0.79 0.36 -0.55 8.37 9.18 1ngqH1 LEU 184 HA 0.16 0.14 0.57 -0.75 4.35 4.47 1ngqH1 LEU 184 HB2 0.21 0.01 -0.11 -0.04 1.64 1.71 1ngqH1 LEU 184 HB3 0.31 -0.02 -0.11 -0.04 1.64 1.78 1ngqH1 LEU 184 HG 0.15 0.18 -0.04 -0.04 1.64 1.89 1ngqH1 LEU 184 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 1ngqH1 LEU 184 HD23 0.05 -0.03 -0.43 -0.04 0.89 0.44 1ngqH1 SER 185 H 0.21 0.31 0.21 -0.55 8.46 8.65 1ngqH1 SER 185 HA 0.15 0.30 0.90 -0.75 4.49 5.07 1ngqH1 SER 185 HB2 0.12 0.11 0.11 -0.04 3.95 4.25 1ngqH1 SER 185 HB3 0.10 -0.06 -0.22 -0.04 3.93 3.72 1ngqH1 SER 186 H 0.25 0.52 0.43 -0.55 8.46 9.12 1ngqH1 SER 186 HA 0.30 0.19 1.05 -0.75 4.49 5.28 1ngqH1 SER 186 HB2 0.18 -0.02 -0.08 -0.04 3.95 3.99 1ngqH1 SER 186 HB3 0.41 -0.09 -0.03 -0.04 3.93 4.17 1ngqH1 SER 187 H 0.21 0.82 0.44 -0.55 8.46 9.38 1ngqH1 SER 187 HA 0.05 0.15 1.18 -0.75 4.49 5.12 1ngqH1 SER 187 HB2 -0.03 0.17 0.10 -0.04 3.95 4.15 1ngqH1 SER 187 HB3 0.15 -0.07 -0.06 -0.04 3.93 3.91 1ngqH1 VAL 188 H -0.59 0.66 0.32 -0.55 8.24 8.08 1ngqH1 VAL 188 HA -0.43 0.49 0.91 -0.75 4.13 4.35 1ngqH1 VAL 188 HB -1.48 -0.02 -0.19 -0.04 2.12 0.40 1ngqH1 VAL 188 HG13 -1.86 -0.04 -0.11 -0.04 0.97 -1.08 1ngqH1 VAL 188 HG23 -0.40 0.01 -0.26 -0.04 0.95 0.26 1ngqH1 THR 189 H -0.21 0.45 0.23 -0.55 8.28 8.20 1ngqH1 THR 189 HA -0.15 0.25 0.92 -0.75 4.39 4.65 1ngqH1 THR 189 HB -0.06 -0.03 0.16 -0.04 4.32 4.35 1ngqH1 THR 189 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1ngqH1 VAL 190 H -0.12 0.56 0.33 -0.55 8.24 8.46 1ngqH1 VAL 190 HA -0.04 0.11 0.67 -0.75 4.13 4.11 1ngqH1 VAL 190 HB -0.13 0.01 0.11 -0.04 2.12 2.06 1ngqH1 VAL 190 HG13 0.11 -0.00 0.04 -0.04 0.97 1.08 1ngqH1 VAL 190 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.79 1ngqH1 PRO 191 HA 0.02 0.10 0.66 -0.51 4.44 4.71 1ngqH1 SER 192 H 0.04 0.82 0.40 -0.55 8.46 9.18 1ngqH1 SER 192 HA 0.12 0.05 0.76 -0.75 4.49 4.67 1ngqH1 SER 192 HB2 0.07 -0.10 -0.23 -0.04 3.95 3.65 1ngqH1 SER 192 HB3 0.04 -0.03 0.30 -0.04 3.93 4.20 1ngqH1 SER 193 H 0.09 0.10 -0.05 -0.55 8.46 8.05 1ngqH1 SER 193 HA 0.02 0.04 0.27 -0.75 4.49 4.06 1ngqH1 SER 193 HB2 0.02 -0.04 -0.11 -0.04 3.95 3.78 1ngqH1 SER 193 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 1ngqH1 PRO 194 HA 0.06 0.07 0.44 -0.51 4.44 4.50 1ngqH1 PRO 194 HB2 0.16 0.07 0.08 -0.04 2.28 2.55 1ngqH1 PRO 194 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 1ngqH1 PRO 194 HG2 0.08 0.11 0.16 -0.04 2.03 2.34 1ngqH1 PRO 194 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1ngqH1 PRO 194 HD2 0.09 0.44 -0.33 -0.04 3.68 3.85 1ngqH1 PRO 194 HD3 0.05 0.10 -0.22 -0.04 3.65 3.54 1ngqH1 TRP 195 H 0.25 0.28 0.09 -0.55 7.97 8.05 1ngqH1 TRP 195 HA 0.02 0.15 0.72 -0.75 4.62 4.75 1ngqH1 TRP 195 HB2 0.00 -0.02 0.03 -0.04 3.23 3.20 1ngqH1 TRP 195 HB3 -0.00 0.03 0.06 -0.04 3.23 3.28 1ngqH1 TRP 195 HD1 0.04 0.12 0.04 -0.04 7.22 7.38 1ngqH1 TRP 195 HE1 0.06 0.50 0.17 -0.04 10.20 10.88 1ngqH1 TRP 195 HE3 0.01 -0.02 -0.24 -0.04 7.59 7.30 1ngqH1 TRP 195 HZ2 0.04 -0.06 -0.39 -0.04 7.44 6.99 1ngqH1 TRP 195 HZ3 0.01 -0.02 -0.09 -0.04 7.13 6.99 1ngqH1 TRP 195 HH2 0.03 -0.10 -0.06 -0.04 7.19 7.02 1ngqH1 PRO 196 HA -1.90 0.11 0.32 -0.51 4.44 2.46 1ngqH1 PRO 196 HB2 -0.74 0.04 0.12 -0.04 2.28 1.66 1ngqH1 PRO 196 HB3 -2.09 -0.01 0.09 -0.04 2.02 -0.03 1ngqH1 PRO 196 HG2 -0.40 0.05 -0.21 -0.04 2.03 1.42 1ngqH1 PRO 196 HG3 -0.53 0.00 0.02 -0.04 2.03 1.48 1ngqH1 PRO 196 HD2 -0.29 0.09 0.15 -0.04 3.68 3.59 1ngqH1 PRO 196 HD3 -0.52 0.09 0.23 -0.04 3.65 3.41 1ngqH1 SER 197 H -0.21 0.08 -0.29 -0.55 8.46 7.49 1ngqH1 SER 197 HA -0.12 -0.02 0.43 -0.75 4.49 4.03 1ngqH1 SER 197 HB2 -0.03 0.07 0.13 -0.04 3.95 4.09 1ngqH1 SER 197 HB3 -0.05 -0.11 0.07 -0.04 3.93 3.80 1ngqH1 GLU 198 H -0.00 1.54 0.34 -0.55 8.60 9.94 1ngqH1 GLU 198 HA 0.03 0.01 0.67 -0.75 4.29 4.25 1ngqH1 GLU 198 HB2 0.11 -0.10 -0.01 -0.04 2.09 2.04 1ngqH1 GLU 198 HB3 0.06 -0.03 0.05 -0.04 1.99 2.03 1ngqH1 GLU 198 HG2 0.04 0.15 0.30 -0.04 2.34 2.79 1ngqH1 GLU 198 HG3 0.05 -0.08 0.07 -0.04 2.34 2.33 1ngqH1 THR 199 H 0.07 0.09 0.10 -0.55 8.28 8.00 1ngqH1 THR 199 HA 0.20 0.14 0.39 -0.75 4.39 4.37 1ngqH1 THR 199 HB 0.12 0.00 -0.07 -0.04 4.32 4.33 1ngqH1 THR 199 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 1ngqH1 VAL 200 H 0.35 0.34 0.24 -0.55 8.24 8.62 1ngqH1 VAL 200 HA 0.22 0.11 0.78 -0.75 4.13 4.49 1ngqH1 VAL 200 HB 0.14 0.01 0.14 -0.04 2.12 2.37 1ngqH1 VAL 200 HG13 0.29 -0.01 -0.11 -0.04 0.97 1.10 1ngqH1 VAL 200 HG23 0.19 0.05 -0.09 -0.04 0.95 1.05 1ngqH1 THR 201 H 0.22 0.18 0.17 -0.55 8.28 8.29 1ngqH1 THR 201 HA 0.07 0.24 1.00 -0.75 4.39 4.95 1ngqH1 THR 201 HB 0.04 -0.08 -0.01 -0.04 4.32 4.23 1ngqH1 THR 201 HG23 -0.03 0.02 -0.35 -0.04 1.22 0.83 1ngqH1 CYS 202 H -0.21 0.75 0.34 -0.55 8.50 8.84 1ngqH1 CYS 202 HA -0.92 0.20 1.01 -0.75 4.58 4.11 1ngqH1 CYS 202 HB2 -2.35 0.03 -0.01 -0.04 2.97 0.60 1ngqH1 CYS 202 HB3 -1.16 -0.01 -0.03 -0.04 2.97 1.73 1ngqH1 ASN 203 H -0.46 0.77 0.40 -0.55 8.53 8.70 1ngqH1 ASN 203 HA -0.18 0.23 1.13 -0.75 4.76 5.19 1ngqH1 ASN 203 HB2 -0.15 -0.07 0.11 -0.04 2.88 2.73 1ngqH1 ASN 203 HB3 -0.11 0.07 -0.08 -0.04 2.79 2.64 1ngqH1 ASN 203 HD21 -0.06 -0.04 -0.21 -0.04 7.03 6.68 1ngqH1 ASN 203 HD22 -0.09 0.09 -0.09 -0.04 7.74 7.61 1ngqH1 VAL 204 H -0.15 0.82 0.32 -0.55 8.24 8.69 1ngqH1 VAL 204 HA -0.15 0.35 0.97 -0.75 4.13 4.54 1ngqH1 VAL 204 HB -0.14 -0.02 0.06 -0.04 2.12 1.98 1ngqH1 VAL 204 HG13 -0.16 0.00 -0.24 -0.04 0.97 0.52 1ngqH1 VAL 204 HG23 -0.19 -0.01 -0.25 -0.04 0.95 0.47 1ngqH1 ALA 205 H -0.10 0.55 0.35 -0.55 8.40 8.66 1ngqH1 ALA 205 HA -0.05 0.26 0.91 -0.75 4.34 4.70 1ngqH1 ALA 205 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 1ngqH1 HIS 206 H 0.00 0.86 0.12 -0.55 8.41 8.85 1ngqH1 HIS 206 HA -0.12 0.25 0.86 -0.75 4.63 4.87 1ngqH1 HIS 206 HB2 -0.18 0.02 -0.17 -0.04 3.26 2.90 1ngqH1 HIS 206 HB3 -0.07 -0.06 0.06 -0.04 3.20 3.09 1ngqH1 HIS 206 HD2 -0.11 0.35 -0.04 -0.04 6.97 7.12 1ngqH1 HIS 206 HE1 0.11 0.13 -0.30 -0.04 7.75 7.66 1ngqH1 PRO 207 HA -0.12 0.06 0.35 -0.51 4.44 4.22 1ngqH1 PRO 207 HB2 -0.13 -0.03 0.10 -0.04 2.28 2.19 1ngqH1 PRO 207 HB3 -0.09 0.04 0.01 -0.04 2.02 1.94 1ngqH1 PRO 207 HG2 -0.07 0.07 -0.01 -0.04 2.03 1.97 1ngqH1 PRO 207 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.92 1ngqH1 PRO 207 HD2 -0.08 0.40 0.14 -0.04 3.68 4.10 1ngqH1 PRO 207 HD3 -0.06 0.10 -0.18 -0.04 3.65 3.46 1ngqH1 ALA 208 H -0.30 0.23 -0.04 -0.55 8.40 7.74 1ngqH1 ALA 208 HA -0.11 0.02 0.39 -0.75 4.34 3.89 1ngqH1 ALA 208 HB3 -0.17 0.02 0.03 -0.04 1.41 1.25 1ngqH1 SER 209 H -0.65 0.10 -0.47 -0.55 8.46 6.90 1ngqH1 SER 209 HA -0.01 0.16 0.68 -0.75 4.49 4.57 1ngqH1 SER 209 HB2 0.12 0.02 0.03 -0.04 3.95 4.09 1ngqH1 SER 209 HB3 0.24 -0.02 -0.17 -0.04 3.93 3.94 1ngqH1 SER 210 H -0.15 0.49 -0.12 -0.55 8.46 8.14 1ngqH1 SER 210 HA -0.07 -0.07 0.29 -0.75 4.49 3.89 1ngqH1 SER 210 HB2 -0.02 0.11 -0.12 -0.04 3.95 3.87 1ngqH1 SER 210 HB3 -0.03 -0.10 0.22 -0.04 3.93 3.98 1ngqH1 THR 211 H -0.01 0.33 -0.14 -0.55 8.28 7.91 1ngqH1 THR 211 HA -0.00 0.17 0.70 -0.75 4.39 4.51 1ngqH1 THR 211 HB 0.10 -0.01 0.00 -0.04 4.32 4.37 1ngqH1 THR 211 HG23 0.00 -0.03 -0.22 -0.04 1.22 0.93 1ngqH1 LYS 212 H -0.02 0.34 0.12 -0.55 8.42 8.31 1ngqH1 LYS 212 HA -0.04 0.19 0.75 -0.75 4.32 4.46 1ngqH1 LYS 212 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.87 1ngqH1 LYS 212 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.63 1ngqH1 LYS 212 HG2 -0.04 0.00 0.06 -0.04 1.46 1.44 1ngqH1 LYS 212 HG3 -0.03 0.04 -0.35 -0.04 1.46 1.08 1ngqH1 LYS 212 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.54 1ngqH1 LYS 212 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.49 1ngqH1 LYS 212 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.82 1ngqH1 LYS 212 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.85 1ngqH1 VAL 213 H -0.07 0.84 0.35 -0.55 8.24 8.81 1ngqH1 VAL 213 HA -0.05 0.15 0.87 -0.75 4.13 4.35 1ngqH1 VAL 213 HB -0.08 0.00 0.05 -0.04 2.12 2.04 1ngqH1 VAL 213 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.60 1ngqH1 VAL 213 HG23 -0.05 0.02 0.00 -0.04 0.95 0.88 1ngqH1 ASP 214 H -0.05 0.28 0.21 -0.55 8.40 8.29 1ngqH1 ASP 214 HA -0.10 0.21 0.84 -0.75 4.63 4.83 1ngqH1 ASP 214 HB2 -0.04 0.01 0.05 -0.04 2.71 2.69 1ngqH1 ASP 214 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.58 1ngqH1 LYS 215 H -0.11 0.64 0.25 -0.55 8.42 8.65 1ngqH1 LYS 215 HA -0.02 0.14 0.77 -0.75 4.32 4.46 1ngqH1 LYS 215 HB2 -0.09 -0.02 -0.26 -0.04 1.87 1.46 1ngqH1 LYS 215 HB3 -0.09 -0.07 0.00 -0.04 1.79 1.59 1ngqH1 LYS 215 HG2 -0.03 -0.02 -0.26 -0.04 1.46 1.11 1ngqH1 LYS 215 HG3 0.01 0.06 -0.10 -0.04 1.46 1.39 1ngqH1 LYS 216 H 0.03 0.19 0.13 -0.55 8.42 8.22 1ngqH1 LYS 216 HA 0.08 0.05 0.88 -0.75 4.32 4.57 1ngqH1 LYS 216 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 1ngqH1 LYS 216 HB3 0.07 0.00 0.11 -0.04 1.79 1.93 1ngqH1 LYS 216 HG2 0.13 0.01 -0.32 -0.04 1.46 1.24 1ngqH1 LYS 216 HG3 0.16 0.15 -0.06 -0.04 1.46 1.67 1ngqH1 LYS 216 HD2 0.11 -0.05 -0.08 -0.04 1.69 1.63 1ngqH1 LYS 216 HD3 0.07 -0.05 -0.08 -0.04 1.68 1.59 1ngqH1 LYS 216 HE2 0.07 0.00 -0.07 -0.04 2.99 2.95 1ngqH1 LYS 216 HE3 0.06 0.05 -0.05 -0.04 2.99 3.01 1ngqH1 ILE 217 H 0.20 0.86 0.43 -0.55 8.25 9.19 1ngqH1 ILE 217 HA 0.16 0.10 0.74 -0.75 4.18 4.43 1ngqH1 ILE 217 HB 0.15 -0.02 0.14 -0.04 1.89 2.12 1ngqH1 ILE 217 HG12 0.22 0.00 -0.03 -0.04 1.49 1.64 1ngqH1 ILE 217 HG13 0.13 -0.01 -0.08 -0.04 1.21 1.21 1ngqH1 ILE 217 HG23 -0.08 0.00 -0.23 -0.04 0.93 0.59 1ngqH1 ILE 217 HD13 0.20 -0.03 -0.18 -0.04 0.88 0.84 1ngqH1 VAL 218 H 0.21 0.27 0.21 -0.55 8.24 8.39 1ngqH1 VAL 218 HA 0.36 0.17 0.84 -0.75 4.13 4.74 1ngqH1 VAL 218 HB 0.14 -0.06 -0.08 -0.04 2.12 2.09 1ngqH1 VAL 218 HG13 0.12 0.02 0.01 -0.04 0.97 1.08 1ngqH1 VAL 218 HG23 0.07 0.05 0.02 -0.04 0.95 1.05 1ngqH1 PRO 219 HA 0.46 0.00 0.41 -0.51 4.44 4.81 1ngqH1 PRO 219 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 1ngqH1 PRO 219 HB3 0.13 0.02 0.08 -0.04 2.02 2.20 1ngqH1 PRO 219 HG2 -0.29 0.05 0.08 -0.04 2.03 1.83 1ngqH1 PRO 219 HG3 -0.85 0.04 0.07 -0.04 2.03 1.25 1ngqH1 PRO 219 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1ngqH1 PRO 219 HD3 0.06 0.21 0.27 -0.04 3.65 4.15 1ngqH1 ARG 220 H 0.18 0.12 0.10 -0.55 8.46 8.30 1ngqH1 ARG 220 HA 0.07 0.04 0.20 -0.75 4.34 3.90 1ngqH1 ARG 220 HB2 0.10 0.12 -0.27 -0.04 1.90 1.81 1ngqH1 ARG 220 HB3 0.07 -0.01 0.07 -0.04 1.80 1.89 1ngqH1 ARG 220 HG2 0.06 0.13 0.20 -0.04 1.67 2.02 1ngqH1 ARG 220 HG3 0.06 -0.02 0.04 -0.04 1.67 1.71 1ngqH1 ARG 220 HD2 0.04 -0.01 0.05 -0.04 3.22 3.25 1ngqH1 ARG 220 HD3 0.04 -0.04 0.06 -0.04 3.22 3.25