============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 27 0.840 28.412 -48.289 -24.523 -99.200 -91.000 PHE 29 1.000 24.110 -44.909 -28.951 -99.200 -91.000 HIS 31 0.900 25.529 -42.059 -19.503 -99.200 -91.000 TYR 32 0.840 31.089 -43.997 -21.890 -99.200 -91.000 TRP 36 1.040 30.162 -43.868 -37.463 -99.200 -91.000 TRP6 36 1.020 29.534 -46.077 -37.925 -99.200 -91.000 TRP 47 1.040 37.731 -39.626 -36.173 -99.200 -91.000 TRP6 47 1.020 37.174 -37.319 -36.104 -99.200 -91.000 TRP 50 1.040 33.067 -36.096 -32.528 -99.200 -91.000 TRP6 50 1.020 31.852 -35.859 -30.494 -99.200 -91.000 TYR 54 0.840 23.258 -35.887 -22.103 -99.200 -91.000 TYR 60 0.840 29.036 -35.403 -40.759 -99.200 -91.000 PHE 64 1.000 35.342 -39.447 -44.928 -99.200 -91.000 PHE 68 1.000 30.911 -41.319 -46.219 -99.200 -91.000 PHE 70 1.000 29.468 -39.402 -38.728 -99.200 -91.000 TYR 80 0.840 20.623 -46.324 -37.281 -99.200 -91.000 TYR 94 0.840 33.212 -47.296 -44.694 -99.200 -91.000 TYR 95 0.840 37.598 -51.623 -38.249 -99.200 -91.000 TYR 99 0.840 35.775 -39.639 -28.637 -99.200 -91.000 TYR 101 0.840 34.410 -43.854 -15.862 -99.200 -91.000 TYR 102 0.840 36.284 -37.720 -17.592 -99.200 -91.000 TYR 103 0.840 39.579 -43.721 -14.387 -99.200 -91.000 HIS 107 0.900 44.230 -37.593 -21.908 -99.200 -91.000 TRP 108 1.040 39.151 -35.553 -27.272 -99.200 -91.000 TRP6 108 1.020 37.285 -36.106 -25.887 -99.200 -91.000 TYR 109 0.840 41.790 -44.105 -24.720 -99.200 -91.000 PHE 110 1.000 39.611 -43.117 -32.355 -99.200 -91.000 TRP 113 1.040 38.793 -49.656 -31.991 -99.200 -91.000 TRP6 113 1.020 39.397 -48.626 -34.029 -99.200 -91.000 PHE 132 1.000 36.139 -76.634 -59.022 -99.200 -91.000 TYR 149 0.840 35.624 -65.759 -53.537 -99.200 -91.000 PHE 150 1.000 33.004 -58.518 -57.078 -99.200 -91.000 TRP 158 1.040 39.874 -77.268 -43.681 -99.200 -91.000 TRP6 158 1.020 39.795 -78.755 -45.518 -99.200 -91.000 HIS 168 0.900 49.089 -72.168 -42.417 -99.200 -91.000 PHE 170 1.000 48.087 -70.467 -48.685 -99.200 -91.000 TYR 180 0.840 38.397 -60.632 -54.952 -99.200 -91.000 TYR 198 0.840 40.945 -85.421 -42.656 -99.200 -91.000 HIS 204 0.900 30.684 -65.421 -52.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cz8Y1 GLU 1 HA 0.02 -0.11 0.26 -0.75 4.29 3.71 1cz8Y1 GLU 1 HB2 0.02 -0.05 0.06 -0.04 2.09 2.07 1cz8Y1 GLU 1 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 1cz8Y1 GLU 1 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1cz8Y1 GLU 1 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1cz8Y1 VAL 2 H 0.02 0.01 0.12 -0.55 8.24 7.84 1cz8Y1 VAL 2 HA 0.16 0.20 0.50 -0.75 4.13 4.23 1cz8Y1 VAL 2 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 1cz8Y1 VAL 2 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.60 1cz8Y1 VAL 2 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 1cz8Y1 GLN 3 H 0.18 0.39 0.33 -0.55 8.47 8.81 1cz8Y1 GLN 3 HA 0.07 -0.01 0.43 -0.75 4.36 4.09 1cz8Y1 GLN 3 HB2 0.05 -0.03 0.13 -0.04 2.15 2.27 1cz8Y1 GLN 3 HB3 0.06 0.21 -0.60 -0.04 2.02 1.65 1cz8Y1 GLN 3 HG2 0.06 -0.03 -0.07 -0.04 2.40 2.31 1cz8Y1 GLN 3 HG3 0.05 -0.05 -0.39 -0.04 2.39 1.96 1cz8Y1 GLN 3 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.83 1cz8Y1 GLN 3 HE22 0.04 0.22 -0.12 -0.04 7.69 7.78 1cz8Y1 LEU 4 H 0.08 0.28 0.10 -0.55 8.37 8.28 1cz8Y1 LEU 4 HA 0.07 0.30 0.85 -0.75 4.35 4.82 1cz8Y1 LEU 4 HB2 0.06 0.07 -0.24 -0.04 1.64 1.50 1cz8Y1 LEU 4 HB3 0.02 -0.08 -0.17 -0.04 1.64 1.36 1cz8Y1 LEU 4 HG 0.02 -0.01 -0.22 -0.04 1.64 1.38 1cz8Y1 LEU 4 HD13 0.17 0.02 -0.32 -0.04 0.93 0.76 1cz8Y1 LEU 4 HD23 -0.05 -0.03 -0.36 -0.04 0.89 0.42 1cz8Y1 VAL 5 H 0.03 0.62 0.23 -0.55 8.24 8.56 1cz8Y1 VAL 5 HA 0.05 0.10 1.11 -0.75 4.13 4.64 1cz8Y1 VAL 5 HB 0.02 0.03 0.19 -0.04 2.12 2.31 1cz8Y1 VAL 5 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1cz8Y1 VAL 5 HG23 0.03 0.01 -0.15 -0.04 0.95 0.81 1cz8Y1 GLU 6 H 0.07 0.08 0.21 -0.55 8.60 8.42 1cz8Y1 GLU 6 HA 0.08 0.40 1.18 -0.75 4.29 5.20 1cz8Y1 GLU 6 HB2 0.11 0.01 -0.09 -0.04 2.09 2.08 1cz8Y1 GLU 6 HB3 0.19 0.12 0.09 -0.04 1.99 2.35 1cz8Y1 GLU 6 HG2 0.06 0.01 -0.11 -0.04 2.34 2.26 1cz8Y1 GLU 6 HG3 0.10 -0.13 0.10 -0.04 2.34 2.38 1cz8Y1 SER 7 H 0.10 0.60 0.45 -0.55 8.46 9.07 1cz8Y1 SER 7 HA 0.04 0.09 0.59 -0.75 4.49 4.46 1cz8Y1 SER 7 HB2 0.03 -0.06 0.16 -0.04 3.95 4.04 1cz8Y1 SER 7 HB3 0.03 0.12 -0.04 -0.04 3.93 4.00 1cz8Y1 GLY 8 H 0.01 0.17 0.19 -0.55 8.43 8.25 1cz8Y1 GLY 8 HA2 -0.00 0.06 0.40 -0.51 4.01 3.95 1cz8Y1 GLY 8 HA3 0.01 0.23 0.83 -0.51 4.01 4.57 1cz8Y1 GLY 9 H 0.00 -0.08 -0.13 -0.55 8.43 7.68 1cz8Y1 GLY 9 HA2 -0.05 0.10 0.33 -0.51 4.01 3.88 1cz8Y1 GLY 9 HA3 -0.01 0.00 0.18 -0.51 4.01 3.67 1cz8Y1 GLY 10 H -0.01 0.56 0.41 -0.55 8.43 8.85 1cz8Y1 GLY 10 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 1cz8Y1 GLY 10 HA3 -0.03 0.26 1.04 -0.51 4.01 4.78 1cz8Y1 LEU 11 H -0.02 0.14 0.20 -0.55 8.37 8.14 1cz8Y1 LEU 11 HA 0.02 0.26 0.76 -0.75 4.35 4.64 1cz8Y1 LEU 11 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 1cz8Y1 LEU 11 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 1cz8Y1 LEU 11 HG 0.07 -0.08 -0.05 -0.04 1.64 1.54 1cz8Y1 LEU 11 HD13 0.18 0.04 -0.13 -0.04 0.93 0.98 1cz8Y1 LEU 11 HD23 0.16 0.05 -0.02 -0.04 0.89 1.04 1cz8Y1 VAL 12 H 0.04 0.64 0.44 -0.55 8.24 8.81 1cz8Y1 VAL 12 HA 0.01 0.12 0.76 -0.75 4.13 4.27 1cz8Y1 VAL 12 HB -0.03 0.09 -0.29 -0.04 2.12 1.84 1cz8Y1 VAL 12 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.61 1cz8Y1 VAL 12 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.77 1cz8Y1 GLN 13 H 0.01 0.10 0.10 -0.55 8.47 8.13 1cz8Y1 GLN 13 HA 0.03 0.24 0.39 -0.75 4.36 4.27 1cz8Y1 GLN 13 HB2 0.00 -0.08 0.04 -0.04 2.15 2.07 1cz8Y1 GLN 13 HB3 0.01 0.12 0.02 -0.04 2.02 2.12 1cz8Y1 GLN 13 HG2 0.02 0.05 0.05 -0.04 2.40 2.48 1cz8Y1 GLN 13 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1cz8Y1 GLN 13 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1cz8Y1 GLN 13 HE22 0.00 -0.01 0.03 -0.04 7.69 7.68 1cz8Y1 PRO 14 HA 0.02 0.13 0.29 -0.51 4.44 4.38 1cz8Y1 PRO 14 HB2 0.01 0.03 0.01 -0.04 2.28 2.30 1cz8Y1 PRO 14 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 1cz8Y1 PRO 14 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1cz8Y1 PRO 14 HG3 0.03 0.04 -0.10 -0.04 2.03 1.96 1cz8Y1 PRO 14 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 1cz8Y1 PRO 14 HD3 0.03 0.08 -0.24 -0.04 3.65 3.48 1cz8Y1 GLY 15 H 0.01 0.73 0.14 -0.55 8.43 8.77 1cz8Y1 GLY 15 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1cz8Y1 GLY 15 HA3 -0.00 0.10 0.52 -0.51 4.01 4.12 1cz8Y1 GLY 16 H -0.00 0.57 -0.62 -0.55 8.43 7.83 1cz8Y1 GLY 16 HA2 -0.02 0.05 0.42 -0.51 4.01 3.95 1cz8Y1 GLY 16 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 1cz8Y1 SER 17 H -0.05 0.19 0.23 -0.55 8.46 8.28 1cz8Y1 SER 17 HA -0.10 0.31 1.08 -0.75 4.49 5.02 1cz8Y1 SER 17 HB2 -0.06 -0.07 0.10 -0.04 3.95 3.89 1cz8Y1 SER 17 HB3 -0.09 0.04 -0.01 -0.04 3.93 3.83 1cz8Y1 LEU 18 H -0.17 0.74 0.42 -0.55 8.37 8.81 1cz8Y1 LEU 18 HA -0.10 0.14 0.78 -0.75 4.35 4.42 1cz8Y1 LEU 18 HB2 -0.15 -0.06 -0.30 -0.04 1.64 1.09 1cz8Y1 LEU 18 HB3 -0.21 -0.04 -0.13 -0.04 1.64 1.22 1cz8Y1 LEU 18 HG -0.08 0.05 -0.08 -0.04 1.64 1.48 1cz8Y1 LEU 18 HD13 -0.11 -0.03 -0.23 -0.04 0.93 0.52 1cz8Y1 LEU 18 HD23 -0.08 0.00 0.09 -0.04 0.89 0.86 1cz8Y1 ARG 19 H -0.10 0.29 0.15 -0.55 8.46 8.24 1cz8Y1 ARG 19 HA -0.16 0.30 1.17 -0.75 4.34 4.88 1cz8Y1 ARG 19 HB2 -0.12 -0.01 -0.02 -0.04 1.90 1.72 1cz8Y1 ARG 19 HB3 -0.09 -0.04 0.08 -0.04 1.80 1.71 1cz8Y1 ARG 19 HG2 -0.05 -0.05 -0.09 -0.04 1.67 1.44 1cz8Y1 ARG 19 HG3 0.03 0.14 -0.55 -0.04 1.67 1.25 1cz8Y1 ARG 19 HD2 -0.08 -0.01 -0.19 -0.04 3.22 2.90 1cz8Y1 ARG 19 HD3 -0.15 -0.01 -0.11 -0.04 3.22 2.91 1cz8Y1 LEU 20 H -0.20 0.62 0.30 -0.55 8.37 8.54 1cz8Y1 LEU 20 HA -0.00 0.22 0.80 -0.75 4.35 4.62 1cz8Y1 LEU 20 HB2 -0.31 -0.11 0.03 -0.04 1.64 1.21 1cz8Y1 LEU 20 HB3 0.06 0.02 0.01 -0.04 1.64 1.68 1cz8Y1 LEU 20 HG -0.35 0.02 -0.10 -0.04 1.64 1.17 1cz8Y1 LEU 20 HD13 -0.41 -0.01 -0.12 -0.04 0.93 0.34 1cz8Y1 LEU 20 HD23 -0.12 0.03 -0.35 -0.04 0.89 0.41 1cz8Y1 SER 21 H 0.13 0.64 0.40 -0.55 8.46 9.09 1cz8Y1 SER 21 HA 0.15 0.28 1.15 -0.75 4.49 5.32 1cz8Y1 SER 21 HB2 0.03 -0.00 -0.04 -0.04 3.95 3.90 1cz8Y1 SER 21 HB3 0.23 0.04 -0.15 -0.04 3.93 4.01 1cz8Y1 CYS 22 H -0.01 0.79 0.29 -0.55 8.50 9.01 1cz8Y1 CYS 22 HA 0.03 0.15 0.83 -0.75 4.58 4.84 1cz8Y1 CYS 22 HB2 -0.10 -0.01 -0.15 -0.04 2.97 2.67 1cz8Y1 CYS 22 HB3 -0.06 -0.01 0.15 -0.04 2.97 3.01 1cz8Y1 ALA 23 H -0.02 0.72 0.26 -0.55 8.40 8.81 1cz8Y1 ALA 23 HA -0.18 0.21 1.05 -0.75 4.34 4.67 1cz8Y1 ALA 23 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 1cz8Y1 ALA 24 H -0.21 0.69 0.49 -0.55 8.40 8.82 1cz8Y1 ALA 24 HA 0.11 0.12 0.72 -0.75 4.34 4.53 1cz8Y1 ALA 24 HB3 0.05 -0.04 0.08 -0.04 1.41 1.47 1cz8Y1 SER 25 H 0.14 0.39 0.38 -0.55 8.46 8.83 1cz8Y1 SER 25 HA -0.06 0.05 0.64 -0.75 4.49 4.37 1cz8Y1 SER 25 HB2 0.00 -0.06 0.12 -0.04 3.95 3.98 1cz8Y1 SER 25 HB3 -0.01 0.09 -0.20 -0.04 3.93 3.77 1cz8Y1 GLY 26 H 0.02 0.14 0.15 -0.55 8.43 8.19 1cz8Y1 GLY 26 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1cz8Y1 GLY 26 HA3 0.12 0.29 0.26 -0.51 4.01 4.17 1cz8Y1 TYR 27 H -0.03 0.19 -0.17 -0.55 8.29 7.73 1cz8Y1 TYR 27 HA 0.04 0.12 0.44 -0.75 4.56 4.41 1cz8Y1 TYR 27 HB2 0.09 -0.04 0.06 -0.04 3.06 3.13 1cz8Y1 TYR 27 HB3 0.02 0.16 -0.39 -0.04 2.98 2.72 1cz8Y1 TYR 27 HD2 0.21 0.08 -0.29 -0.04 7.15 7.11 1cz8Y1 TYR 27 HE2 0.20 0.04 -0.15 -0.04 6.85 6.90 1cz8Y1 ASP 28 H 0.28 0.19 0.06 -0.55 8.40 8.38 1cz8Y1 ASP 28 HA -0.00 0.23 1.02 -0.75 4.63 5.13 1cz8Y1 ASP 28 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 1cz8Y1 ASP 28 HB3 -0.09 -0.01 0.16 -0.04 2.70 2.71 1cz8Y1 PHE 29 H -0.02 0.32 0.12 -0.55 8.34 8.20 1cz8Y1 PHE 29 HA -0.11 0.07 0.22 -0.75 4.62 4.05 1cz8Y1 PHE 29 HB2 -0.20 0.12 0.14 -0.04 3.15 3.17 1cz8Y1 PHE 29 HB3 -0.04 -0.01 0.13 -0.04 3.06 3.10 1cz8Y1 PHE 29 HD2 0.01 0.01 -0.04 -0.04 7.28 7.21 1cz8Y1 PHE 29 HE2 -0.00 -0.03 -0.16 -0.04 7.38 7.15 1cz8Y1 PHE 29 HZ -0.01 0.02 -0.33 -0.04 7.32 6.95 1cz8Y1 THR 30 H 0.23 0.06 -0.34 -0.55 8.28 7.67 1cz8Y1 THR 30 HA -0.13 0.13 0.39 -0.75 4.39 4.02 1cz8Y1 THR 30 HB 0.16 0.00 0.06 -0.04 4.32 4.50 1cz8Y1 THR 30 HG23 0.15 0.05 0.03 -0.04 1.22 1.42 1cz8Y1 HIS 31 H 0.29 0.71 -0.25 -0.55 8.41 8.62 1cz8Y1 HIS 31 HA -0.19 0.15 0.73 -0.75 4.63 4.57 1cz8Y1 HIS 31 HB2 -0.12 0.14 0.09 -0.04 3.26 3.33 1cz8Y1 HIS 31 HB3 -0.64 -0.02 0.07 -0.04 3.20 2.56 1cz8Y1 HIS 31 HD2 -0.14 0.01 0.01 -0.04 6.97 6.80 1cz8Y1 HIS 31 HE1 0.06 0.00 -0.05 -0.04 7.75 7.72 1cz8Y1 TYR 32 H 0.20 0.32 -0.20 -0.55 8.29 8.07 1cz8Y1 TYR 32 HA 0.14 0.10 0.82 -0.75 4.56 4.87 1cz8Y1 TYR 32 HB2 0.10 -0.03 0.01 -0.04 3.06 3.09 1cz8Y1 TYR 32 HB3 0.10 0.10 0.01 -0.04 2.98 3.15 1cz8Y1 TYR 32 HD2 0.25 0.04 -0.25 -0.04 7.15 7.15 1cz8Y1 TYR 32 HE2 0.19 -0.09 -0.13 -0.04 6.85 6.79 1cz8Y1 GLY 33 H 0.32 0.12 0.11 -0.55 8.43 8.44 1cz8Y1 GLY 33 HA2 0.26 -0.01 0.54 -0.51 4.01 4.29 1cz8Y1 GLY 33 HA3 0.50 0.01 0.32 -0.51 4.01 4.33 1cz8Y1 MET 34 H 0.07 0.45 0.34 -0.55 8.47 8.79 1cz8Y1 MET 34 HA -0.20 0.20 1.02 -0.75 4.52 4.78 1cz8Y1 MET 34 HB2 -0.10 0.07 0.02 -0.04 2.15 2.09 1cz8Y1 MET 34 HB3 -0.15 -0.04 0.14 -0.04 2.03 1.94 1cz8Y1 MET 34 HG2 -0.28 -0.04 -0.06 -0.04 2.63 2.21 1cz8Y1 MET 34 HG3 -0.71 0.10 -0.19 -0.04 2.56 1.72 1cz8Y1 MET 34 HE3 0.15 0.02 -0.10 -0.04 2.10 2.12 1cz8Y1 ASN 35 H -0.42 0.82 0.33 -0.55 8.53 8.71 1cz8Y1 ASN 35 HA -0.21 0.20 1.11 -0.75 4.76 5.10 1cz8Y1 ASN 35 HB2 -0.56 0.02 0.00 -0.04 2.88 2.30 1cz8Y1 ASN 35 HB3 -0.16 -0.00 0.01 -0.04 2.79 2.60 1cz8Y1 ASN 35 HD21 -1.78 -0.06 -0.22 -0.04 7.03 4.92 1cz8Y1 ASN 35 HD22 -0.51 0.38 -0.02 -0.04 7.74 7.54 1cz8Y1 TRP 36 H -0.26 0.55 0.38 -0.55 7.97 8.09 1cz8Y1 TRP 36 HA -0.14 0.34 1.02 -0.75 4.62 5.09 1cz8Y1 TRP 36 HB2 -0.25 -0.07 0.06 -0.04 3.23 2.93 1cz8Y1 TRP 36 HB3 0.00 0.02 -0.04 -0.04 3.23 3.18 1cz8Y1 TRP 36 HD1 -1.25 -0.01 -0.29 -0.04 7.22 5.62 1cz8Y1 TRP 36 HE1 -0.28 0.03 -0.25 -0.04 10.20 9.66 1cz8Y1 TRP 36 HE3 0.09 0.14 -0.17 -0.04 7.59 7.61 1cz8Y1 TRP 36 HZ2 -0.02 0.01 -0.57 -0.04 7.44 6.82 1cz8Y1 TRP 36 HZ3 0.06 -0.02 -0.35 -0.04 7.13 6.78 1cz8Y1 TRP 36 HH2 0.00 -0.00 -0.46 -0.04 7.19 6.69 1cz8Y1 VAL 37 H 0.24 0.69 0.29 -0.55 8.24 8.91 1cz8Y1 VAL 37 HA 0.11 0.18 1.05 -0.75 4.13 4.71 1cz8Y1 VAL 37 HB 0.16 -0.02 -0.07 -0.04 2.12 2.14 1cz8Y1 VAL 37 HG13 0.37 -0.00 -0.25 -0.04 0.97 1.05 1cz8Y1 VAL 37 HG23 -0.24 -0.03 -0.30 -0.04 0.95 0.34 1cz8Y1 ARG 38 H 0.08 0.64 0.38 -0.55 8.46 9.01 1cz8Y1 ARG 38 HA -0.10 0.35 1.22 -0.75 4.34 5.06 1cz8Y1 ARG 38 HB2 -0.91 0.06 -0.08 -0.04 1.90 0.92 1cz8Y1 ARG 38 HB3 -0.51 -0.08 -0.12 -0.04 1.80 1.05 1cz8Y1 ARG 38 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 1cz8Y1 ARG 38 HG3 -0.06 -0.00 -0.31 -0.04 1.67 1.26 1cz8Y1 ARG 38 HD2 -0.15 0.10 -0.17 -0.04 3.22 2.96 1cz8Y1 ARG 38 HD3 0.03 -0.05 -0.13 -0.04 3.22 3.03 1cz8Y1 GLN 39 H -0.10 0.55 0.22 -0.55 8.47 8.60 1cz8Y1 GLN 39 HA 0.08 0.31 0.87 -0.75 4.36 4.87 1cz8Y1 GLN 39 HB2 0.24 -0.08 -0.14 -0.04 2.15 2.14 1cz8Y1 GLN 39 HB3 0.13 -0.10 0.14 -0.04 2.02 2.15 1cz8Y1 GLN 39 HG2 0.08 -0.01 -0.20 -0.04 2.40 2.23 1cz8Y1 GLN 39 HG3 0.10 0.35 -0.20 -0.04 2.39 2.59 1cz8Y1 GLN 39 HE21 0.04 -0.10 -0.07 -0.04 6.97 6.80 1cz8Y1 GLN 39 HE22 0.07 0.24 -0.02 -0.04 7.69 7.94 1cz8Y1 ALA 40 H 0.05 0.14 0.05 -0.55 8.40 8.10 1cz8Y1 ALA 40 HA 0.04 0.19 0.60 -0.75 4.34 4.42 1cz8Y1 ALA 40 HB3 0.06 0.00 0.07 -0.04 1.41 1.51 1cz8Y1 PRO 41 HA 0.04 -0.02 0.38 -0.51 4.44 4.34 1cz8Y1 PRO 41 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 1cz8Y1 PRO 41 HB3 0.04 0.00 0.06 -0.04 2.02 2.09 1cz8Y1 PRO 41 HG2 0.07 0.03 0.03 -0.04 2.03 2.11 1cz8Y1 PRO 41 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 1cz8Y1 PRO 41 HD2 0.06 0.12 0.15 -0.04 3.68 3.97 1cz8Y1 PRO 41 HD3 0.05 0.19 0.13 -0.04 3.65 3.98 1cz8Y1 GLY 42 H 0.04 0.10 0.18 -0.55 8.43 8.21 1cz8Y1 GLY 42 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1cz8Y1 GLY 42 HA3 0.04 0.03 0.43 -0.51 4.01 4.01 1cz8Y1 LYS 43 H 0.05 0.60 -0.22 -0.55 8.42 8.30 1cz8Y1 LYS 43 HA 0.05 0.18 0.97 -0.75 4.32 4.76 1cz8Y1 LYS 43 HB2 0.06 0.02 0.01 -0.04 1.87 1.92 1cz8Y1 LYS 43 HB3 0.06 -0.21 0.15 -0.04 1.79 1.75 1cz8Y1 LYS 43 HG2 0.05 0.18 -0.42 -0.04 1.46 1.23 1cz8Y1 LYS 43 HG3 0.06 -0.07 -0.08 -0.04 1.46 1.33 1cz8Y1 LYS 43 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 1cz8Y1 LYS 43 HD3 0.05 0.10 -0.46 -0.04 1.68 1.32 1cz8Y1 LYS 43 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.90 1cz8Y1 LYS 43 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1cz8Y1 GLY 44 H 0.07 0.05 0.11 -0.55 8.43 8.11 1cz8Y1 GLY 44 HA2 0.07 0.13 0.51 -0.51 4.01 4.21 1cz8Y1 GLY 44 HA3 0.08 -0.00 0.38 -0.51 4.01 3.96 1cz8Y1 LEU 45 H 0.12 0.09 0.17 -0.55 8.37 8.21 1cz8Y1 LEU 45 HA 0.17 0.30 0.88 -0.75 4.35 4.94 1cz8Y1 LEU 45 HB2 0.20 -0.05 0.06 -0.04 1.64 1.80 1cz8Y1 LEU 45 HB3 0.26 -0.01 -0.04 -0.04 1.64 1.81 1cz8Y1 LEU 45 HG 0.11 -0.05 -0.05 -0.04 1.64 1.61 1cz8Y1 LEU 45 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 1cz8Y1 LEU 45 HD23 0.14 0.03 -0.13 -0.04 0.89 0.88 1cz8Y1 GLU 46 H 0.19 0.61 0.30 -0.55 8.60 9.15 1cz8Y1 GLU 46 HA 0.24 0.09 0.87 -0.75 4.29 4.74 1cz8Y1 GLU 46 HB2 0.18 0.03 -0.14 -0.04 2.09 2.11 1cz8Y1 GLU 46 HB3 0.16 0.08 0.06 -0.04 1.99 2.25 1cz8Y1 GLU 46 HG2 0.28 -0.06 -0.36 -0.04 2.34 2.16 1cz8Y1 GLU 46 HG3 0.32 0.01 -0.08 -0.04 2.34 2.55 1cz8Y1 TRP 47 H 0.42 0.16 0.13 -0.55 7.97 8.14 1cz8Y1 TRP 47 HA 0.04 0.14 0.78 -0.75 4.62 4.83 1cz8Y1 TRP 47 HB2 0.14 0.01 0.07 -0.04 3.23 3.41 1cz8Y1 TRP 47 HB3 0.16 -0.02 0.13 -0.04 3.23 3.47 1cz8Y1 TRP 47 HD1 -0.31 0.01 -0.06 -0.04 7.22 6.83 1cz8Y1 TRP 47 HE1 -0.06 -0.01 -0.11 -0.04 10.20 9.98 1cz8Y1 TRP 47 HE3 0.19 -0.03 -0.13 -0.04 7.59 7.59 1cz8Y1 TRP 47 HZ2 0.15 0.00 -0.21 -0.04 7.44 7.34 1cz8Y1 TRP 47 HZ3 0.20 -0.00 -0.16 -0.04 7.13 7.13 1cz8Y1 TRP 47 HH2 0.37 0.01 -0.13 -0.04 7.19 7.41 1cz8Y1 VAL 48 H -0.21 0.67 0.45 -0.55 8.24 8.59 1cz8Y1 VAL 48 HA -0.54 0.06 0.57 -0.75 4.13 3.47 1cz8Y1 VAL 48 HB -0.02 0.04 0.05 -0.04 2.12 2.15 1cz8Y1 VAL 48 HG13 -0.34 -0.01 -0.13 -0.04 0.97 0.46 1cz8Y1 VAL 48 HG23 -0.33 0.01 -0.13 -0.04 0.95 0.47 1cz8Y1 GLY 49 H -1.03 0.31 0.30 -0.55 8.43 7.46 1cz8Y1 GLY 49 HA2 -2.12 -0.01 0.27 -0.51 4.01 1.63 1cz8Y1 GLY 49 HA3 -0.28 0.26 0.85 -0.51 4.01 4.34 1cz8Y1 TRP 50 H -0.16 0.61 0.40 -0.55 7.97 8.27 1cz8Y1 TRP 50 HA -0.45 0.27 0.93 -0.75 4.62 4.62 1cz8Y1 TRP 50 HB2 -0.16 0.02 -0.11 -0.04 3.23 2.94 1cz8Y1 TRP 50 HB3 0.18 -0.04 -0.27 -0.04 3.23 3.07 1cz8Y1 TRP 50 HD1 0.42 -0.02 -0.06 -0.04 7.22 7.52 1cz8Y1 TRP 50 HE1 0.09 0.01 -0.09 -0.04 10.20 10.17 1cz8Y1 TRP 50 HE3 -0.04 0.02 -0.27 -0.04 7.59 7.27 1cz8Y1 TRP 50 HZ2 -0.08 0.02 -0.09 -0.04 7.44 7.26 1cz8Y1 TRP 50 HZ3 0.01 -0.11 -0.08 -0.04 7.13 6.91 1cz8Y1 TRP 50 HH2 -0.06 -0.01 -0.05 -0.04 7.19 7.03 1cz8Y1 ILE 51 H -0.07 0.54 0.30 -0.55 8.25 8.47 1cz8Y1 ILE 51 HA -0.71 0.24 0.97 -0.75 4.18 3.93 1cz8Y1 ILE 51 HB -0.21 0.00 -0.18 -0.04 1.89 1.47 1cz8Y1 ILE 51 HG12 -0.13 -0.03 -0.60 -0.04 1.49 0.69 1cz8Y1 ILE 51 HG13 -0.16 0.08 -0.58 -0.04 1.21 0.51 1cz8Y1 ILE 51 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 1cz8Y1 ILE 51 HD13 0.08 0.01 -0.33 -0.04 0.88 0.59 1cz8Y1 ASN 52 H -0.69 0.86 0.14 -0.55 8.53 8.31 1cz8Y1 ASN 52 HA 0.22 0.02 0.56 -0.75 4.76 4.81 1cz8Y1 ASN 52 HB2 -0.31 0.12 0.12 -0.04 2.88 2.77 1cz8Y1 ASN 52 HB3 -0.19 -0.05 0.24 -0.04 2.79 2.74 1cz8Y1 ASN 52 HD21 0.16 0.06 0.00 -0.04 7.03 7.21 1cz8Y1 ASN 52 HD22 0.17 0.09 0.02 -0.04 7.74 7.98 1cz8Y1 THR 53 H 0.04 0.22 0.10 -0.55 8.28 8.09 1cz8Y1 THR 53 HA -0.11 0.10 0.33 -0.75 4.39 3.96 1cz8Y1 THR 53 HB -0.63 -0.05 0.01 -0.04 4.32 3.60 1cz8Y1 THR 53 HG23 -0.46 0.02 0.01 -0.04 1.22 0.75 1cz8Y1 TYR 54 H 0.11 -0.08 -0.33 -0.55 8.29 7.44 1cz8Y1 TYR 54 HA -0.06 0.18 0.81 -0.75 4.56 4.73 1cz8Y1 TYR 54 HB2 -0.09 0.21 0.07 -0.04 3.06 3.22 1cz8Y1 TYR 54 HB3 -0.03 -0.10 0.03 -0.04 2.98 2.84 1cz8Y1 TYR 54 HD2 -0.09 0.00 -0.04 -0.04 7.15 6.98 1cz8Y1 TYR 54 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 1cz8Y1 THR 55 H 0.05 -0.07 -0.07 -0.55 8.28 7.65 1cz8Y1 THR 55 HA -0.10 0.28 0.92 -0.75 4.39 4.74 1cz8Y1 THR 55 HB -0.01 0.06 0.11 -0.04 4.32 4.44 1cz8Y1 THR 55 HG23 0.10 0.00 -0.06 -0.04 1.22 1.22 1cz8Y1 GLY 56 H -0.04 0.43 0.04 -0.55 8.43 8.31 1cz8Y1 GLY 56 HA2 -0.02 0.00 0.24 -0.51 4.01 3.71 1cz8Y1 GLY 56 HA3 -0.02 0.12 0.47 -0.51 4.01 4.07 1cz8Y1 GLU 57 H -0.10 -0.06 -0.29 -0.55 8.60 7.60 1cz8Y1 GLU 57 HA -0.09 0.20 0.50 -0.75 4.29 4.14 1cz8Y1 GLU 57 HB2 -0.17 -0.14 0.10 -0.04 2.09 1.84 1cz8Y1 GLU 57 HB3 -0.13 0.13 0.03 -0.04 1.99 1.98 1cz8Y1 GLU 57 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1cz8Y1 GLU 57 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 1cz8Y1 PRO 58 HA -0.42 0.14 0.89 -0.51 4.44 4.54 1cz8Y1 PRO 58 HB2 -0.51 -0.01 0.00 -0.04 2.28 1.72 1cz8Y1 PRO 58 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1cz8Y1 PRO 58 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 1cz8Y1 PRO 58 HG3 0.05 0.16 0.15 -0.04 2.03 2.35 1cz8Y1 PRO 58 HD2 -0.06 0.05 0.29 -0.04 3.68 3.91 1cz8Y1 PRO 58 HD3 -0.05 0.29 0.39 -0.04 3.65 4.24 1cz8Y1 THR 59 H -0.49 0.66 0.34 -0.55 8.28 8.24 1cz8Y1 THR 59 HA -0.13 0.13 0.78 -0.75 4.39 4.42 1cz8Y1 THR 59 HB -0.35 -0.06 0.11 -0.04 4.32 3.97 1cz8Y1 THR 59 HG23 0.34 -0.01 -0.13 -0.04 1.22 1.38 1cz8Y1 TYR 60 H 0.11 0.18 0.12 -0.55 8.29 8.16 1cz8Y1 TYR 60 HA -0.02 0.22 1.10 -0.75 4.56 5.11 1cz8Y1 TYR 60 HB2 -0.04 -0.06 -0.03 -0.04 3.06 2.89 1cz8Y1 TYR 60 HB3 -0.05 0.06 -0.08 -0.04 2.98 2.87 1cz8Y1 TYR 60 HD2 -0.37 -0.01 -0.11 -0.04 7.15 6.62 1cz8Y1 TYR 60 HE2 -0.76 -0.04 -0.16 -0.04 6.85 5.85 1cz8Y1 ALA 61 H 0.13 0.88 0.33 -0.55 8.40 9.19 1cz8Y1 ALA 61 HA 0.34 0.02 0.55 -0.75 4.34 4.49 1cz8Y1 ALA 61 HB3 0.44 -0.01 0.10 -0.04 1.41 1.90 1cz8Y1 ALA 62 H 0.15 0.15 0.17 -0.55 8.40 8.33 1cz8Y1 ALA 62 HA 0.05 0.07 0.33 -0.75 4.34 4.03 1cz8Y1 ALA 62 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 1cz8Y1 ASP 63 H -0.13 0.08 -0.17 -0.55 8.40 7.64 1cz8Y1 ASP 63 HA -0.25 0.06 0.39 -0.75 4.63 4.07 1cz8Y1 ASP 63 HB2 -0.86 0.03 0.00 -0.04 2.71 1.85 1cz8Y1 ASP 63 HB3 -0.59 0.03 0.08 -0.04 2.70 2.18 1cz8Y1 PHE 64 H -0.14 0.62 -0.27 -0.55 8.34 8.00 1cz8Y1 PHE 64 HA -0.46 0.18 0.96 -0.75 4.62 4.54 1cz8Y1 PHE 64 HB2 -0.18 0.12 0.07 -0.04 3.15 3.12 1cz8Y1 PHE 64 HB3 -0.63 -0.05 0.07 -0.04 3.06 2.42 1cz8Y1 PHE 64 HD2 -0.93 0.07 0.04 -0.04 7.28 6.41 1cz8Y1 PHE 64 HE2 -0.08 0.05 -0.10 -0.04 7.38 7.21 1cz8Y1 PHE 64 HZ -0.01 0.01 -0.14 -0.04 7.32 7.14 1cz8Y1 LYS 65 H -0.11 0.34 -0.06 -0.55 8.42 8.04 1cz8Y1 LYS 65 HA -0.71 0.08 0.32 -0.75 4.32 3.25 1cz8Y1 LYS 65 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 1cz8Y1 LYS 65 HB3 -0.13 0.01 -0.01 -0.04 1.79 1.62 1cz8Y1 LYS 65 HG2 0.02 -0.07 0.04 -0.04 1.46 1.40 1cz8Y1 LYS 65 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1cz8Y1 LYS 65 HD2 -0.19 0.01 -0.02 -0.04 1.69 1.44 1cz8Y1 LYS 65 HD3 -0.64 0.10 0.17 -0.04 1.68 1.27 1cz8Y1 LYS 65 HE2 0.10 -0.02 0.02 -0.04 2.99 3.05 1cz8Y1 LYS 65 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1cz8Y1 ARG 66 H -0.15 0.08 -0.30 -0.55 8.46 7.53 1cz8Y1 ARG 66 HA -0.12 0.09 0.43 -0.75 4.34 3.99 1cz8Y1 ARG 66 HB2 -0.10 -0.02 0.06 -0.04 1.90 1.80 1cz8Y1 ARG 66 HB3 -0.07 0.05 -0.05 -0.04 1.80 1.69 1cz8Y1 ARG 66 HG2 -0.07 0.02 0.04 -0.04 1.67 1.63 1cz8Y1 ARG 66 HG3 -0.06 -0.04 0.00 -0.04 1.67 1.53 1cz8Y1 ARG 66 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1cz8Y1 ARG 66 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1cz8Y1 ARG 67 H -0.04 0.09 -0.11 -0.55 8.46 7.84 1cz8Y1 ARG 67 HA 0.01 0.23 1.00 -0.75 4.34 4.83 1cz8Y1 ARG 67 HB2 0.29 -0.04 0.05 -0.04 1.90 2.16 1cz8Y1 ARG 67 HB3 0.17 0.19 0.16 -0.04 1.80 2.28 1cz8Y1 ARG 67 HG2 0.02 0.00 -0.15 -0.04 1.67 1.50 1cz8Y1 ARG 67 HG3 0.00 -0.14 -0.16 -0.04 1.67 1.33 1cz8Y1 ARG 67 HD2 0.08 0.31 0.05 -0.04 3.22 3.62 1cz8Y1 ARG 67 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.12 1cz8Y1 PHE 68 H 0.06 0.52 0.07 -0.55 8.34 8.44 1cz8Y1 PHE 68 HA -0.17 0.40 1.14 -0.75 4.62 5.23 1cz8Y1 PHE 68 HB2 -0.17 0.08 0.06 -0.04 3.15 3.08 1cz8Y1 PHE 68 HB3 -0.27 -0.08 -0.08 -0.04 3.06 2.59 1cz8Y1 PHE 68 HD2 -0.10 -0.16 -0.42 -0.04 7.28 6.56 1cz8Y1 PHE 68 HE2 0.09 0.01 -0.11 -0.04 7.38 7.33 1cz8Y1 PHE 68 HZ 0.22 0.00 -0.09 -0.04 7.32 7.42 1cz8Y1 THR 69 H -0.16 0.45 0.30 -0.55 8.28 8.33 1cz8Y1 THR 69 HA -0.10 0.16 0.91 -0.75 4.39 4.60 1cz8Y1 THR 69 HB -0.06 -0.10 0.02 -0.04 4.32 4.14 1cz8Y1 THR 69 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1cz8Y1 PHE 70 H 0.16 0.16 0.13 -0.55 8.34 8.25 1cz8Y1 PHE 70 HA 0.00 0.31 0.96 -0.75 4.62 5.14 1cz8Y1 PHE 70 HB2 -0.07 -0.04 0.02 -0.04 3.15 3.01 1cz8Y1 PHE 70 HB3 0.09 0.04 0.00 -0.04 3.06 3.15 1cz8Y1 PHE 70 HD2 -0.43 0.02 -0.12 -0.04 7.28 6.71 1cz8Y1 PHE 70 HE2 -0.46 0.08 -0.16 -0.04 7.38 6.81 1cz8Y1 PHE 70 HZ -0.18 -0.07 -0.46 -0.04 7.32 6.56 1cz8Y1 SER 71 H 0.30 0.58 0.36 -0.55 8.46 9.16 1cz8Y1 SER 71 HA 0.15 0.16 0.57 -0.75 4.49 4.62 1cz8Y1 SER 71 HB2 0.12 -0.01 0.13 -0.04 3.95 4.15 1cz8Y1 SER 71 HB3 0.10 0.09 -0.18 -0.04 3.93 3.90 1cz8Y1 LEU 72 H 0.19 0.32 0.24 -0.55 8.37 8.57 1cz8Y1 LEU 72 HA 0.22 0.21 0.82 -0.75 4.35 4.84 1cz8Y1 LEU 72 HB2 0.41 0.01 0.02 -0.04 1.64 2.04 1cz8Y1 LEU 72 HB3 0.27 0.04 -0.16 -0.04 1.64 1.75 1cz8Y1 LEU 72 HG 0.22 -0.08 -0.16 -0.04 1.64 1.57 1cz8Y1 LEU 72 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 1cz8Y1 LEU 72 HD23 0.11 0.01 -0.01 -0.04 0.89 0.95 1cz8Y1 ASP 73 H 0.05 0.68 0.13 -0.55 8.40 8.71 1cz8Y1 ASP 73 HA 0.12 0.16 0.74 -0.75 4.63 4.89 1cz8Y1 ASP 73 HB2 0.28 0.11 -0.05 -0.04 2.71 3.02 1cz8Y1 ASP 73 HB3 0.14 0.03 0.16 -0.04 2.70 2.99 1cz8Y1 THR 74 H 0.12 0.29 0.01 -0.55 8.28 8.15 1cz8Y1 THR 74 HA 0.17 0.04 0.41 -0.75 4.39 4.26 1cz8Y1 THR 74 HB 0.14 0.03 0.04 -0.04 4.32 4.49 1cz8Y1 THR 74 HG23 0.20 0.03 0.01 -0.04 1.22 1.43 1cz8Y1 SER 75 H 0.03 0.09 -0.26 -0.55 8.46 7.77 1cz8Y1 SER 75 HA 0.01 0.10 0.39 -0.75 4.49 4.23 1cz8Y1 SER 75 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1cz8Y1 SER 75 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1cz8Y1 LYS 76 H -0.06 0.41 -0.44 -0.55 8.42 7.78 1cz8Y1 LYS 76 HA -0.07 0.21 0.87 -0.75 4.32 4.58 1cz8Y1 LYS 76 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 1cz8Y1 LYS 76 HB3 -0.05 0.02 0.09 -0.04 1.79 1.80 1cz8Y1 LYS 76 HG2 -0.00 0.03 -0.33 -0.04 1.46 1.12 1cz8Y1 LYS 76 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.29 1cz8Y1 LYS 76 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.66 1cz8Y1 LYS 76 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1cz8Y1 LYS 76 HE2 0.01 0.03 -0.07 -0.04 2.99 2.91 1cz8Y1 LYS 76 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.89 1cz8Y1 SER 77 H -0.21 0.20 -0.13 -0.55 8.46 7.78 1cz8Y1 SER 77 HA -0.96 -0.09 0.37 -0.75 4.49 3.06 1cz8Y1 SER 77 HB2 -0.24 0.28 0.04 -0.04 3.95 3.98 1cz8Y1 SER 77 HB3 -0.33 -0.09 0.28 -0.04 3.93 3.75 1cz8Y1 THR 78 H -0.62 0.20 -0.13 -0.55 8.28 7.18 1cz8Y1 THR 78 HA -0.47 0.37 1.16 -0.75 4.39 4.70 1cz8Y1 THR 78 HB -0.33 -0.12 -0.04 -0.04 4.32 3.79 1cz8Y1 THR 78 HG23 -0.64 -0.02 -0.33 -0.04 1.22 0.19 1cz8Y1 ALA 79 H -0.15 0.68 0.37 -0.55 8.40 8.75 1cz8Y1 ALA 79 HA 0.14 0.13 0.97 -0.75 4.34 4.82 1cz8Y1 ALA 79 HB3 0.23 -0.00 0.06 -0.04 1.41 1.66 1cz8Y1 TYR 80 H 0.28 0.78 0.38 -0.55 8.29 9.19 1cz8Y1 TYR 80 HA 0.20 0.33 1.08 -0.75 4.56 5.42 1cz8Y1 TYR 80 HB2 0.07 -0.09 -0.09 -0.04 3.06 2.90 1cz8Y1 TYR 80 HB3 0.01 0.07 -0.08 -0.04 2.98 2.93 1cz8Y1 TYR 80 HD2 0.05 0.06 -0.31 -0.04 7.15 6.91 1cz8Y1 TYR 80 HE2 0.01 -0.03 -0.22 -0.04 6.85 6.57 1cz8Y1 LEU 81 H -0.08 0.61 0.22 -0.55 8.37 8.57 1cz8Y1 LEU 81 HA -0.18 0.19 0.80 -0.75 4.35 4.41 1cz8Y1 LEU 81 HB2 -2.10 0.00 -0.14 -0.04 1.64 -0.65 1cz8Y1 LEU 81 HB3 -1.14 -0.05 0.04 -0.04 1.64 0.45 1cz8Y1 LEU 81 HG -0.65 -0.02 -0.30 -0.04 1.64 0.63 1cz8Y1 LEU 81 HD13 -0.21 0.01 -0.16 -0.04 0.93 0.53 1cz8Y1 LEU 81 HD23 -0.61 -0.01 -0.16 -0.04 0.89 0.07 1cz8Y1 GLN 82 H -0.15 0.68 0.28 -0.55 8.47 8.73 1cz8Y1 GLN 82 HA -0.21 0.22 1.08 -0.75 4.36 4.69 1cz8Y1 GLN 82 HB2 -0.11 -0.04 -0.00 -0.04 2.15 1.95 1cz8Y1 GLN 82 HB3 -0.11 0.02 0.20 -0.04 2.02 2.09 1cz8Y1 GLN 82 HG2 -0.10 -0.04 -0.09 -0.04 2.40 2.13 1cz8Y1 GLN 82 HG3 -0.15 0.03 -0.29 -0.04 2.39 1.94 1cz8Y1 GLN 82 HE21 -0.11 -0.07 -0.15 -0.04 6.97 6.59 1cz8Y1 GLN 82 HE22 -0.13 0.00 -0.23 -0.04 7.69 7.30 1cz8Y1 MET 83 H -0.34 0.82 0.38 -0.55 8.47 8.78 1cz8Y1 MET 83 HA -0.66 0.25 1.02 -0.75 4.52 4.38 1cz8Y1 MET 83 HB2 -0.47 -0.01 -0.10 -0.04 2.15 1.53 1cz8Y1 MET 83 HB3 -1.45 -0.01 -0.04 -0.04 2.03 0.49 1cz8Y1 MET 83 HG2 -0.57 -0.02 -0.15 -0.04 2.63 1.84 1cz8Y1 MET 83 HG3 -0.41 -0.04 -0.01 -0.04 2.56 2.06 1cz8Y1 MET 83 HE3 -0.95 -0.01 -0.16 -0.04 2.10 0.94 1cz8Y1 ASN 84 H -0.13 0.56 0.25 -0.55 8.53 8.66 1cz8Y1 ASN 84 HA -0.09 0.13 0.97 -0.75 4.76 5.01 1cz8Y1 ASN 84 HB2 -0.04 0.08 0.05 -0.04 2.88 2.93 1cz8Y1 ASN 84 HB3 -0.05 -0.06 0.05 -0.04 2.79 2.70 1cz8Y1 ASN 84 HD21 -0.09 -0.06 -0.17 -0.04 7.03 6.67 1cz8Y1 ASN 84 HD22 -0.07 0.10 -0.09 -0.04 7.74 7.64 1cz8Y1 SER 85 H -0.03 0.22 0.03 -0.55 8.46 8.13 1cz8Y1 SER 85 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1cz8Y1 SER 85 HB2 0.02 0.13 0.07 -0.04 3.95 4.12 1cz8Y1 SER 85 HB3 0.01 -0.06 0.16 -0.04 3.93 4.00 1cz8Y1 LEU 86 H -0.01 0.53 -0.24 -0.55 8.37 8.10 1cz8Y1 LEU 86 HA 0.07 0.07 0.22 -0.75 4.35 3.96 1cz8Y1 LEU 86 HB2 -0.01 0.05 -0.12 -0.04 1.64 1.52 1cz8Y1 LEU 86 HB3 0.03 -0.00 -0.17 -0.04 1.64 1.46 1cz8Y1 LEU 86 HG -0.08 0.04 -0.36 -0.04 1.64 1.20 1cz8Y1 LEU 86 HD13 -0.10 -0.01 -0.32 -0.04 0.93 0.45 1cz8Y1 LEU 86 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.66 1cz8Y1 ARG 87 H 0.10 0.15 0.15 -0.55 8.46 8.31 1cz8Y1 ARG 87 HA 0.04 0.20 0.87 -0.75 4.34 4.70 1cz8Y1 ARG 87 HB2 0.07 -0.12 0.01 -0.04 1.90 1.81 1cz8Y1 ARG 87 HB3 0.04 -0.05 0.17 -0.04 1.80 1.93 1cz8Y1 ARG 87 HG2 0.03 0.08 -0.09 -0.04 1.67 1.65 1cz8Y1 ARG 87 HG3 0.06 0.12 -0.12 -0.04 1.67 1.68 1cz8Y1 ARG 87 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.14 1cz8Y1 ARG 87 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 1cz8Y1 ALA 88 H 0.05 0.18 0.16 -0.55 8.40 8.24 1cz8Y1 ALA 88 HA 0.08 0.22 0.47 -0.75 4.34 4.35 1cz8Y1 ALA 88 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1cz8Y1 GLU 89 H 0.07 0.04 -0.19 -0.55 8.60 7.98 1cz8Y1 GLU 89 HA 0.08 0.16 0.46 -0.75 4.29 4.23 1cz8Y1 GLU 89 HB2 0.07 0.05 0.09 -0.04 2.09 2.25 1cz8Y1 GLU 89 HB3 0.05 0.01 0.08 -0.04 1.99 2.09 1cz8Y1 GLU 89 HG2 0.07 -0.01 -0.11 -0.04 2.34 2.25 1cz8Y1 GLU 89 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 1cz8Y1 ASP 90 H 0.13 0.39 -0.58 -0.55 8.40 7.79 1cz8Y1 ASP 90 HA 0.26 0.13 0.56 -0.75 4.63 4.82 1cz8Y1 ASP 90 HB2 0.17 0.10 0.00 -0.04 2.71 2.95 1cz8Y1 ASP 90 HB3 0.33 -0.00 0.04 -0.04 2.70 3.03 1cz8Y1 THR 91 H 0.13 0.31 -0.33 -0.55 8.28 7.84 1cz8Y1 THR 91 HA 0.15 0.15 0.52 -0.75 4.39 4.46 1cz8Y1 THR 91 HB 0.10 0.06 0.26 -0.04 4.32 4.71 1cz8Y1 THR 91 HG23 0.09 -0.01 -0.01 -0.04 1.22 1.25 1cz8Y1 ALA 92 H 0.20 0.55 0.46 -0.55 8.40 9.06 1cz8Y1 ALA 92 HA 0.04 0.03 0.46 -0.75 4.34 4.11 1cz8Y1 ALA 92 HB3 -0.13 0.03 -0.38 -0.04 1.41 0.88 1cz8Y1 VAL 93 H -0.06 0.64 0.21 -0.55 8.24 8.48 1cz8Y1 VAL 93 HA -0.01 0.15 0.79 -0.75 4.13 4.31 1cz8Y1 VAL 93 HB -0.11 0.05 0.14 -0.04 2.12 2.17 1cz8Y1 VAL 93 HG13 -0.48 -0.01 -0.28 -0.04 0.97 0.16 1cz8Y1 VAL 93 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 1cz8Y1 TYR 94 H 0.14 0.62 0.29 -0.55 8.29 8.78 1cz8Y1 TYR 94 HA 0.08 0.19 0.96 -0.75 4.56 5.03 1cz8Y1 TYR 94 HB2 0.05 0.01 0.11 -0.04 3.06 3.20 1cz8Y1 TYR 94 HB3 0.20 -0.01 -0.08 -0.04 2.98 3.05 1cz8Y1 TYR 94 HD2 0.03 0.03 -0.13 -0.04 7.15 7.04 1cz8Y1 TYR 94 HE2 0.14 0.07 -0.07 -0.04 6.85 6.95 1cz8Y1 TYR 95 H 0.34 0.89 0.41 -0.55 8.29 9.38 1cz8Y1 TYR 95 HA 0.22 0.06 0.99 -0.75 4.56 5.08 1cz8Y1 TYR 95 HB2 0.35 -0.01 0.03 -0.04 3.06 3.39 1cz8Y1 TYR 95 HB3 0.45 0.07 -0.00 -0.04 2.98 3.46 1cz8Y1 TYR 95 HD2 0.25 0.04 -0.22 -0.04 7.15 7.17 1cz8Y1 TYR 95 HE2 0.04 0.07 -0.22 -0.04 6.85 6.71 1cz8Y1 CYS 96 H 0.06 0.05 0.23 -0.55 8.50 8.29 1cz8Y1 CYS 96 HA -0.86 0.39 0.99 -0.75 4.58 4.35 1cz8Y1 CYS 96 HB2 -0.94 0.04 0.06 -0.04 2.97 2.09 1cz8Y1 CYS 96 HB3 -1.84 0.03 -0.03 -0.04 2.97 1.09 1cz8Y1 ALA 97 H -0.58 0.51 0.22 -0.55 8.40 8.00 1cz8Y1 ALA 97 HA -0.34 0.25 0.77 -0.75 4.34 4.26 1cz8Y1 ALA 97 HB3 -1.16 -0.01 -0.19 -0.04 1.41 0.01 1cz8Y1 LYS 98 H -0.21 0.50 0.24 -0.55 8.42 8.40 1cz8Y1 LYS 98 HA -0.18 0.20 0.88 -0.75 4.32 4.46 1cz8Y1 LYS 98 HB2 -0.10 0.10 0.05 -0.04 1.87 1.89 1cz8Y1 LYS 98 HB3 -0.10 -0.07 0.04 -0.04 1.79 1.61 1cz8Y1 LYS 98 HG2 -0.20 -0.01 0.12 -0.04 1.46 1.33 1cz8Y1 LYS 98 HG3 -0.26 0.05 -0.17 -0.04 1.46 1.04 1cz8Y1 LYS 98 HD2 -0.74 -0.03 -0.09 -0.04 1.69 0.79 1cz8Y1 LYS 98 HD3 -0.58 -0.04 -0.07 -0.04 1.68 0.94 1cz8Y1 LYS 98 HE2 -0.68 0.03 -0.08 -0.04 2.99 2.21 1cz8Y1 LYS 98 HE3 -1.55 -0.08 -0.10 -0.04 2.99 1.22 1cz8Y1 TYR 99 H 0.05 0.53 0.21 -0.55 8.29 8.53 1cz8Y1 TYR 99 HA -0.06 0.18 0.57 -0.75 4.56 4.50 1cz8Y1 TYR 99 HB2 0.10 -0.12 0.17 -0.04 3.06 3.17 1cz8Y1 TYR 99 HB3 0.15 0.10 0.10 -0.04 2.98 3.29 1cz8Y1 TYR 99 HD2 -0.12 0.07 0.03 -0.04 7.15 7.09 1cz8Y1 TYR 99 HE2 -0.88 -0.02 -0.18 -0.04 6.85 5.72 1cz8Y1 PRO 100 HA -0.15 0.12 0.69 -0.51 4.44 4.60 1cz8Y1 PRO 100 HB2 -0.04 0.11 -0.04 -0.04 2.28 2.26 1cz8Y1 PRO 100 HB3 -0.19 -0.02 0.05 -0.04 2.02 1.81 1cz8Y1 PRO 100 HG2 -0.44 0.00 -0.00 -0.04 2.03 1.55 1cz8Y1 PRO 100 HG3 -1.94 0.02 0.06 -0.04 2.03 0.13 1cz8Y1 PRO 100 HD2 -0.09 0.02 0.27 -0.04 3.68 3.84 1cz8Y1 PRO 100 HD3 -0.19 0.44 0.42 -0.04 3.65 4.28 1cz8Y1 TYR 101 H 0.07 0.12 0.12 -0.55 8.29 8.05 1cz8Y1 TYR 101 HA 0.15 0.05 0.54 -0.75 4.56 4.55 1cz8Y1 TYR 101 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.12 1cz8Y1 TYR 101 HB3 -0.09 -0.02 0.20 -0.04 2.98 3.03 1cz8Y1 TYR 101 HD2 -0.29 -0.03 -0.07 -0.04 7.15 6.72 1cz8Y1 TYR 101 HE2 -0.33 -0.04 0.00 -0.04 6.85 6.44 1cz8Y1 TYR 102 H -0.32 0.10 0.14 -0.55 8.29 7.66 1cz8Y1 TYR 102 HA -0.09 0.14 0.60 -0.75 4.56 4.46 1cz8Y1 TYR 102 HB2 -0.20 0.37 0.14 -0.04 3.06 3.33 1cz8Y1 TYR 102 HB3 -0.28 -0.04 0.06 -0.04 2.98 2.68 1cz8Y1 TYR 102 HD2 -0.21 -0.01 -0.38 -0.04 7.15 6.50 1cz8Y1 TYR 102 HE2 -0.19 0.01 -0.13 -0.04 6.85 6.50 1cz8Y1 TYR 103 H 0.23 0.32 0.11 -0.55 8.29 8.40 1cz8Y1 TYR 103 HA -0.09 0.11 0.76 -0.75 4.56 4.59 1cz8Y1 TYR 103 HB2 0.07 -0.01 0.14 -0.04 3.06 3.22 1cz8Y1 TYR 103 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 1cz8Y1 TYR 103 HD2 0.06 -0.04 -0.03 -0.04 7.15 7.11 1cz8Y1 TYR 103 HE2 0.13 -0.01 -0.02 -0.04 6.85 6.90 1cz8Y1 GLY 104 H 0.11 0.19 0.00 -0.55 8.43 8.19 1cz8Y1 GLY 104 HA2 0.12 0.02 0.39 -0.51 4.01 4.02 1cz8Y1 GLY 104 HA3 0.10 0.08 0.45 -0.51 4.01 4.13 1cz8Y1 THR 105 H 0.10 0.68 0.14 -0.55 8.28 8.64 1cz8Y1 THR 105 HA -0.30 0.18 0.89 -0.75 4.39 4.40 1cz8Y1 THR 105 HB -0.13 0.02 -0.01 -0.04 4.32 4.16 1cz8Y1 THR 105 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 1cz8Y1 SER 106 H -0.62 0.15 0.12 -0.55 8.46 7.56 1cz8Y1 SER 106 HA -0.72 0.17 0.89 -0.75 4.49 4.07 1cz8Y1 SER 106 HB2 -0.91 -0.01 0.09 -0.04 3.95 3.08 1cz8Y1 SER 106 HB3 -1.92 0.02 -0.09 -0.04 3.93 1.90 1cz8Y1 HIS 107 H -0.69 0.27 0.13 -0.55 8.41 7.57 1cz8Y1 HIS 107 HA -0.62 0.11 0.80 -0.75 4.63 4.17 1cz8Y1 HIS 107 HB2 -0.02 0.01 0.07 -0.04 3.26 3.28 1cz8Y1 HIS 107 HB3 -0.05 0.02 -0.07 -0.04 3.20 3.06 1cz8Y1 HIS 107 HD2 -0.06 0.05 -0.16 -0.04 6.97 6.75 1cz8Y1 HIS 107 HE1 -0.13 -0.02 -0.06 -0.04 7.75 7.49 1cz8Y1 TRP 108 H -0.49 0.18 0.03 -0.55 7.97 7.14 1cz8Y1 TRP 108 HA -0.48 0.15 0.59 -0.75 4.62 4.12 1cz8Y1 TRP 108 HB2 -0.25 0.00 0.18 -0.04 3.23 3.12 1cz8Y1 TRP 108 HB3 -0.26 0.02 0.03 -0.04 3.23 2.98 1cz8Y1 TRP 108 HD1 -0.23 0.01 0.00 -0.04 7.22 6.96 1cz8Y1 TRP 108 HE1 -0.25 0.01 -0.04 -0.04 10.20 9.88 1cz8Y1 TRP 108 HE3 -1.45 0.10 -0.09 -0.04 7.59 6.11 1cz8Y1 TRP 108 HZ2 -0.33 0.01 -0.05 -0.04 7.44 7.03 1cz8Y1 TRP 108 HZ3 -0.71 0.04 -0.04 -0.04 7.13 6.38 1cz8Y1 TRP 108 HH2 -0.39 0.01 -0.04 -0.04 7.19 6.72 1cz8Y1 TYR 109 H -0.26 0.47 0.26 -0.55 8.29 8.21 1cz8Y1 TYR 109 HA -0.58 0.14 0.68 -0.75 4.56 4.05 1cz8Y1 TYR 109 HB2 -0.13 0.01 0.01 -0.04 3.06 2.91 1cz8Y1 TYR 109 HB3 -0.12 -0.02 -0.16 -0.04 2.98 2.63 1cz8Y1 TYR 109 HD2 -0.01 0.00 -0.41 -0.04 7.15 6.70 1cz8Y1 TYR 109 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.74 1cz8Y1 PHE 110 H -0.31 0.17 0.02 -0.55 8.34 7.66 1cz8Y1 PHE 110 HA -0.13 0.22 0.66 -0.75 4.62 4.62 1cz8Y1 PHE 110 HB2 -0.48 0.01 -0.02 -0.04 3.15 2.62 1cz8Y1 PHE 110 HB3 -0.76 0.02 -0.20 -0.04 3.06 2.07 1cz8Y1 PHE 110 HD2 -0.08 0.06 -0.22 -0.04 7.28 7.00 1cz8Y1 PHE 110 HE2 0.02 -0.00 -0.15 -0.04 7.38 7.20 1cz8Y1 PHE 110 HZ -0.28 -0.01 -0.11 -0.04 7.32 6.88 1cz8Y1 ASP 111 H 0.01 0.38 0.12 -0.55 8.40 8.36 1cz8Y1 ASP 111 HA 0.37 0.26 0.95 -0.75 4.63 5.45 1cz8Y1 ASP 111 HB2 0.28 -0.00 0.02 -0.04 2.71 2.97 1cz8Y1 ASP 111 HB3 0.42 -0.02 -0.07 -0.04 2.70 2.99 1cz8Y1 VAL 112 H -0.03 0.22 0.09 -0.55 8.24 7.97 1cz8Y1 VAL 112 HA 0.20 0.25 1.00 -0.75 4.13 4.83 1cz8Y1 VAL 112 HB -0.10 -0.09 0.03 -0.04 2.12 1.93 1cz8Y1 VAL 112 HG13 0.05 0.03 -0.14 -0.04 0.97 0.86 1cz8Y1 VAL 112 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 1cz8Y1 TRP 113 H 0.39 0.24 0.14 -0.55 7.97 8.19 1cz8Y1 TRP 113 HA -0.04 0.17 1.06 -0.75 4.62 5.06 1cz8Y1 TRP 113 HB2 -0.05 0.01 0.04 -0.04 3.23 3.20 1cz8Y1 TRP 113 HB3 -0.07 0.08 0.09 -0.04 3.23 3.30 1cz8Y1 TRP 113 HD1 0.02 -0.00 -0.43 -0.04 7.22 6.77 1cz8Y1 TRP 113 HE1 0.13 0.20 -0.11 -0.04 10.20 10.38 1cz8Y1 TRP 113 HE3 -0.33 0.02 -0.11 -0.04 7.59 7.14 1cz8Y1 TRP 113 HZ2 0.25 -0.02 -0.08 -0.04 7.44 7.55 1cz8Y1 TRP 113 HZ3 -0.21 -0.02 -0.16 -0.04 7.13 6.70 1cz8Y1 TRP 113 HH2 0.00 -0.04 -0.13 -0.04 7.19 6.98 1cz8Y1 GLY 114 H 0.24 0.42 0.31 -0.55 8.43 8.84 1cz8Y1 GLY 114 HA2 0.13 0.34 0.75 -0.51 4.01 4.72 1cz8Y1 GLY 114 HA3 0.13 -0.14 0.37 -0.51 4.01 3.86 1cz8Y1 GLN 115 H 0.13 0.13 0.26 -0.55 8.47 8.44 1cz8Y1 GLN 115 HA 0.18 0.15 0.62 -0.75 4.36 4.55 1cz8Y1 GLN 115 HB2 0.08 0.00 0.19 -0.04 2.15 2.38 1cz8Y1 GLN 115 HB3 0.08 -0.00 0.20 -0.04 2.02 2.26 1cz8Y1 GLN 115 HG2 0.07 0.36 -0.24 -0.04 2.40 2.55 1cz8Y1 GLN 115 HG3 0.05 -0.04 0.06 -0.04 2.39 2.43 1cz8Y1 GLN 115 HE21 0.05 0.24 0.26 -0.04 6.97 7.48 1cz8Y1 GLN 115 HE22 0.04 0.01 0.08 -0.04 7.69 7.78 1cz8Y1 GLY 116 H 0.20 -0.16 -0.23 -0.55 8.43 7.69 1cz8Y1 GLY 116 HA2 -0.03 0.29 0.43 -0.51 4.01 4.19 1cz8Y1 GLY 116 HA3 -0.34 0.09 0.35 -0.51 4.01 3.59 1cz8Y1 THR 117 H 0.02 0.44 0.28 -0.55 8.28 8.48 1cz8Y1 THR 117 HA 0.02 0.24 0.79 -0.75 4.39 4.68 1cz8Y1 THR 117 HB 0.03 0.02 -0.14 -0.04 4.32 4.19 1cz8Y1 THR 117 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.10 1cz8Y1 LEU 118 H 0.01 0.17 0.10 -0.55 8.37 8.10 1cz8Y1 LEU 118 HA 0.05 0.17 0.63 -0.75 4.35 4.45 1cz8Y1 LEU 118 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 1cz8Y1 LEU 118 HB3 -0.00 0.00 0.03 -0.04 1.64 1.64 1cz8Y1 LEU 118 HG -0.00 -0.02 -0.11 -0.04 1.64 1.46 1cz8Y1 LEU 118 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1cz8Y1 LEU 118 HD23 0.04 0.02 -0.27 -0.04 0.89 0.63 1cz8Y1 VAL 119 H 0.15 0.81 0.41 -0.55 8.24 9.06 1cz8Y1 VAL 119 HA 0.01 0.13 0.97 -0.75 4.13 4.49 1cz8Y1 VAL 119 HB 0.20 0.06 0.21 -0.04 2.12 2.56 1cz8Y1 VAL 119 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.63 1cz8Y1 VAL 119 HG23 -0.17 -0.00 -0.13 -0.04 0.95 0.60 1cz8Y1 THR 120 H 0.02 0.73 0.14 -0.55 8.28 8.62 1cz8Y1 THR 120 HA 0.08 0.10 1.00 -0.75 4.39 4.82 1cz8Y1 THR 120 HB 0.05 0.00 0.02 -0.04 4.32 4.35 1cz8Y1 THR 120 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1cz8Y1 VAL 121 H 0.09 0.17 0.06 -0.55 8.24 8.02 1cz8Y1 VAL 121 HA 0.06 0.39 0.78 -0.75 4.13 4.60 1cz8Y1 VAL 121 HB 0.08 -0.06 -0.03 -0.04 2.12 2.07 1cz8Y1 VAL 121 HG13 0.05 -0.02 -0.61 -0.04 0.97 0.34 1cz8Y1 VAL 121 HG23 0.07 0.01 -0.28 -0.04 0.95 0.70 1cz8Y1 SER 122 H 0.09 0.80 0.28 -0.55 8.46 9.09 1cz8Y1 SER 122 HA 0.07 -0.00 0.56 -0.75 4.49 4.37 1cz8Y1 SER 122 HB2 0.20 0.13 -0.13 -0.04 3.95 4.11 1cz8Y1 SER 122 HB3 0.30 0.05 -0.21 -0.04 3.93 4.04 1cz8Y1 SER 123 H 0.02 0.11 0.16 -0.55 8.46 8.20 1cz8Y1 SER 123 HA 0.03 0.20 0.77 -0.75 4.49 4.73 1cz8Y1 SER 123 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1cz8Y1 SER 123 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1cz8Y1 ALA 124 H -0.04 -0.06 -0.19 -0.55 8.40 7.56 1cz8Y1 ALA 124 HA -0.12 0.03 0.44 -0.75 4.34 3.94 1cz8Y1 ALA 124 HB3 -0.57 0.01 0.02 -0.04 1.41 0.83 1cz8Y1 SER 125 H -0.05 0.06 0.11 -0.55 8.46 8.03 1cz8Y1 SER 125 HA 0.09 0.16 0.62 -0.75 4.49 4.60 1cz8Y1 SER 125 HB2 0.05 0.10 -0.05 -0.04 3.95 4.01 1cz8Y1 SER 125 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1cz8Y1 THR 126 H 0.11 0.07 0.13 -0.55 8.28 8.04 1cz8Y1 THR 126 HA 0.27 0.23 0.42 -0.75 4.39 4.56 1cz8Y1 THR 126 HB 0.07 -0.08 0.14 -0.04 4.32 4.41 1cz8Y1 THR 126 HG23 0.06 0.07 -0.18 -0.04 1.22 1.13 1cz8Y1 LYS 127 H 0.31 0.72 0.31 -0.55 8.42 9.19 1cz8Y1 LYS 127 HA 0.13 0.05 0.72 -0.75 4.32 4.47 1cz8Y1 LYS 127 HB2 0.12 0.05 -0.18 -0.04 1.87 1.82 1cz8Y1 LYS 127 HB3 0.21 -0.14 0.05 -0.04 1.79 1.87 1cz8Y1 LYS 127 HG2 0.12 0.30 -0.03 -0.04 1.46 1.82 1cz8Y1 LYS 127 HG3 0.09 -0.05 0.09 -0.04 1.46 1.54 1cz8Y1 LYS 127 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.60 1cz8Y1 LYS 127 HD3 0.07 -0.08 -0.12 -0.04 1.68 1.51 1cz8Y1 LYS 127 HE2 0.05 -0.07 0.01 -0.04 2.99 2.93 1cz8Y1 LYS 127 HE3 0.04 -0.11 -0.02 -0.04 2.99 2.87 1cz8Y1 GLY 128 H 0.13 0.10 0.12 -0.55 8.43 8.23 1cz8Y1 GLY 128 HA2 0.35 0.03 0.49 -0.51 4.01 4.38 1cz8Y1 GLY 128 HA3 0.12 0.02 0.32 -0.51 4.01 3.96 1cz8Y1 PRO 129 HA 0.00 0.43 0.55 -0.51 4.44 4.92 1cz8Y1 PRO 129 HB2 -0.18 -0.09 -0.22 -0.04 2.28 1.75 1cz8Y1 PRO 129 HB3 -0.24 0.01 -0.20 -0.04 2.02 1.55 1cz8Y1 PRO 129 HG2 -0.18 -0.02 -0.12 -0.04 2.03 1.67 1cz8Y1 PRO 129 HG3 -0.44 0.02 -0.11 -0.04 2.03 1.45 1cz8Y1 PRO 129 HD2 -0.03 0.06 0.14 -0.04 3.68 3.81 1cz8Y1 PRO 129 HD3 -0.22 0.11 0.16 -0.04 3.65 3.67 1cz8Y1 SER 130 H -0.13 0.59 0.21 -0.55 8.46 8.58 1cz8Y1 SER 130 HA -0.21 0.13 0.78 -0.75 4.49 4.43 1cz8Y1 SER 130 HB2 -0.14 0.11 0.17 -0.04 3.95 4.05 1cz8Y1 SER 130 HB3 -0.73 -0.03 0.05 -0.04 3.93 3.17 1cz8Y1 VAL 131 H -0.27 0.19 0.01 -0.55 8.24 7.62 1cz8Y1 VAL 131 HA -0.31 0.15 0.70 -0.75 4.13 3.91 1cz8Y1 VAL 131 HB -0.13 -0.01 -0.01 -0.04 2.12 1.93 1cz8Y1 VAL 131 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.59 1cz8Y1 VAL 131 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.62 1cz8Y1 PHE 132 H -0.13 0.46 0.28 -0.55 8.34 8.39 1cz8Y1 PHE 132 HA 0.02 0.23 0.95 -0.75 4.62 5.06 1cz8Y1 PHE 132 HB2 0.03 -0.04 0.11 -0.04 3.15 3.21 1cz8Y1 PHE 132 HB3 0.03 0.08 0.12 -0.04 3.06 3.25 1cz8Y1 PHE 132 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 1cz8Y1 PHE 132 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.27 1cz8Y1 PHE 132 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 1cz8Y1 PRO 133 HA 0.15 0.18 0.84 -0.51 4.44 5.10 1cz8Y1 PRO 133 HB2 0.11 -0.03 0.06 -0.04 2.28 2.38 1cz8Y1 PRO 133 HB3 0.12 0.07 0.07 -0.04 2.02 2.24 1cz8Y1 PRO 133 HG2 0.09 0.05 0.13 -0.04 2.03 2.26 1cz8Y1 PRO 133 HG3 0.11 0.07 0.07 -0.04 2.03 2.24 1cz8Y1 PRO 133 HD2 0.15 0.10 0.26 -0.04 3.68 4.14 1cz8Y1 PRO 133 HD3 0.26 0.16 0.28 -0.04 3.65 4.31 1cz8Y1 LEU 134 H 0.16 0.68 0.14 -0.55 8.37 8.80 1cz8Y1 LEU 134 HA 0.08 0.16 0.70 -0.75 4.35 4.53 1cz8Y1 LEU 134 HB2 0.14 -0.08 -0.18 -0.04 1.64 1.48 1cz8Y1 LEU 134 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 1cz8Y1 LEU 134 HG 0.12 -0.03 -0.45 -0.04 1.64 1.24 1cz8Y1 LEU 134 HD13 0.09 -0.01 -0.26 -0.04 0.93 0.71 1cz8Y1 LEU 134 HD23 0.06 0.03 -0.05 -0.04 0.89 0.90 1cz8Y1 ALA 135 H 0.08 0.15 -0.22 -0.55 8.40 7.86 1cz8Y1 ALA 135 HA 0.08 0.01 0.35 -0.75 4.34 4.02 1cz8Y1 ALA 135 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1cz8Y1 PRO 136 HA 0.01 0.25 0.49 -0.51 4.44 4.68 1cz8Y1 PRO 136 HB2 0.00 -0.15 0.10 -0.04 2.28 2.19 1cz8Y1 PRO 136 HB3 -0.03 0.08 -0.16 -0.04 2.02 1.88 1cz8Y1 PRO 136 HG2 0.05 0.02 -0.09 -0.04 2.03 1.97 1cz8Y1 PRO 136 HG3 0.04 0.08 -0.06 -0.04 2.03 2.04 1cz8Y1 PRO 136 HD2 0.07 0.08 -0.23 -0.04 3.68 3.56 1cz8Y1 PRO 136 HD3 0.06 0.11 0.05 -0.04 3.65 3.83 1cz8Y1 SER 137 H 0.01 0.13 0.07 -0.55 8.46 8.11 1cz8Y1 SER 137 HA 0.01 0.05 0.22 -0.75 4.49 4.01 1cz8Y1 SER 137 HB2 0.02 0.15 0.27 -0.04 3.95 4.34 1cz8Y1 SER 137 HB3 0.01 -0.00 0.07 -0.04 3.93 3.98 1cz8Y1 GLY 144 HA2 -0.00 -0.06 0.24 -0.51 4.01 3.68 1cz8Y1 GLY 144 HA3 -0.01 -0.04 0.23 -0.51 4.01 3.69 1cz8Y1 THR 145 H -0.01 0.17 0.17 -0.55 8.28 8.06 1cz8Y1 THR 145 HA -0.02 -0.04 1.17 -0.75 4.39 4.74 1cz8Y1 THR 145 HB -0.04 0.06 -0.11 -0.04 4.32 4.19 1cz8Y1 THR 145 HG23 -0.04 0.10 -0.35 -0.04 1.22 0.89 1cz8Y1 ALA 146 H -0.05 0.60 0.33 -0.55 8.40 8.73 1cz8Y1 ALA 146 HA -0.03 0.20 0.98 -0.75 4.34 4.74 1cz8Y1 ALA 146 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.41 1cz8Y1 ALA 147 H -0.04 0.18 0.20 -0.55 8.40 8.20 1cz8Y1 ALA 147 HA -0.12 0.30 1.15 -0.75 4.34 4.92 1cz8Y1 ALA 147 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1cz8Y1 LEU 148 H -0.20 0.78 0.43 -0.55 8.37 8.83 1cz8Y1 LEU 148 HA -0.01 0.35 0.78 -0.75 4.35 4.71 1cz8Y1 LEU 148 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1cz8Y1 LEU 148 HB3 -0.07 -0.07 -0.09 -0.04 1.64 1.37 1cz8Y1 LEU 148 HG -0.45 0.04 -0.07 -0.04 1.64 1.11 1cz8Y1 LEU 148 HD13 -0.31 -0.00 -0.24 -0.04 0.93 0.34 1cz8Y1 LEU 148 HD23 -0.34 -0.01 -0.14 -0.04 0.89 0.37 1cz8Y1 GLY 149 H 0.14 0.38 0.17 -0.55 8.43 8.58 1cz8Y1 GLY 149 HA2 0.52 0.04 0.43 -0.51 4.01 4.50 1cz8Y1 GLY 149 HA3 0.27 0.12 0.53 -0.51 4.01 4.42 1cz8Y1 CYS 150 H 0.39 0.58 0.34 -0.55 8.50 9.27 1cz8Y1 CYS 150 HA 0.15 0.29 0.99 -0.75 4.58 5.25 1cz8Y1 CYS 150 HB2 -0.08 -0.04 0.07 -0.04 2.97 2.87 1cz8Y1 CYS 150 HB3 -0.06 -0.01 -0.06 -0.04 2.97 2.80 1cz8Y1 LEU 151 H 0.10 0.72 0.20 -0.55 8.37 8.85 1cz8Y1 LEU 151 HA 0.09 0.17 1.03 -0.75 4.35 4.88 1cz8Y1 LEU 151 HB2 0.11 0.01 -0.07 -0.04 1.64 1.65 1cz8Y1 LEU 151 HB3 0.18 0.02 0.05 -0.04 1.64 1.85 1cz8Y1 LEU 151 HG 0.14 0.00 -0.28 -0.04 1.64 1.47 1cz8Y1 LEU 151 HD13 0.09 0.01 -0.16 -0.04 0.93 0.84 1cz8Y1 LEU 151 HD23 0.31 -0.01 -0.04 -0.04 0.89 1.12 1cz8Y1 VAL 152 H 0.03 0.38 0.16 -0.55 8.24 8.26 1cz8Y1 VAL 152 HA -0.13 0.04 0.51 -0.75 4.13 3.80 1cz8Y1 VAL 152 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 1cz8Y1 VAL 152 HG13 -0.24 0.00 -0.20 -0.04 0.97 0.49 1cz8Y1 VAL 152 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.70 1cz8Y1 LYS 153 H -0.15 0.54 0.24 -0.55 8.42 8.50 1cz8Y1 LYS 153 HA 0.11 0.14 1.17 -0.75 4.32 4.99 1cz8Y1 LYS 153 HB2 0.05 0.11 0.01 -0.04 1.87 2.00 1cz8Y1 LYS 153 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1cz8Y1 LYS 153 HG2 0.09 -0.12 0.09 -0.04 1.46 1.48 1cz8Y1 LYS 153 HG3 0.13 -0.01 -0.07 -0.04 1.46 1.47 1cz8Y1 LYS 153 HD2 0.25 0.01 -0.04 -0.04 1.69 1.87 1cz8Y1 LYS 153 HD3 0.23 0.03 -0.06 -0.04 1.68 1.84 1cz8Y1 LYS 153 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.00 1cz8Y1 LYS 153 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.99 1cz8Y1 ASP 154 H 0.07 0.12 0.18 -0.55 8.40 8.22 1cz8Y1 ASP 154 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 1cz8Y1 ASP 154 HB2 0.06 0.08 -0.06 -0.04 2.71 2.75 1cz8Y1 ASP 154 HB3 0.04 0.02 0.08 -0.04 2.70 2.81 1cz8Y1 TYR 155 H -0.14 0.28 0.15 -0.55 8.29 8.03 1cz8Y1 TYR 155 HA 0.05 0.35 0.72 -0.75 4.56 4.93 1cz8Y1 TYR 155 HB2 -0.40 0.17 -0.06 -0.04 3.06 2.73 1cz8Y1 TYR 155 HB3 -0.18 -0.04 -0.48 -0.04 2.98 2.24 1cz8Y1 TYR 155 HD2 -0.14 0.10 -0.46 -0.04 7.15 6.61 1cz8Y1 TYR 155 HE2 -0.06 -0.04 -0.29 -0.04 6.85 6.41 1cz8Y1 PHE 156 H 0.41 0.65 0.27 -0.55 8.34 9.12 1cz8Y1 PHE 156 HA 0.25 -0.05 0.56 -0.75 4.62 4.62 1cz8Y1 PHE 156 HB2 0.03 0.00 -0.19 -0.04 3.15 2.95 1cz8Y1 PHE 156 HB3 0.10 0.12 0.01 -0.04 3.06 3.25 1cz8Y1 PHE 156 HD2 0.03 0.09 -0.19 -0.04 7.28 7.16 1cz8Y1 PHE 156 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 1cz8Y1 PHE 156 HZ 0.07 -0.05 -0.09 -0.04 7.32 7.21 1cz8Y1 PRO 157 HA -1.05 0.04 0.30 -0.51 4.44 3.22 1cz8Y1 PRO 157 HB2 -0.44 -0.01 0.08 -0.04 2.28 1.86 1cz8Y1 PRO 157 HB3 -1.36 0.02 0.00 -0.04 2.02 0.65 1cz8Y1 PRO 157 HG2 -0.15 0.25 -0.11 -0.04 2.03 1.98 1cz8Y1 PRO 157 HG3 -0.16 -0.02 0.01 -0.04 2.03 1.81 1cz8Y1 PRO 157 HD2 -0.07 0.02 0.14 -0.04 3.68 3.74 1cz8Y1 PRO 157 HD3 -0.02 0.12 0.26 -0.04 3.65 3.97 1cz8Y1 GLU 158 H -0.23 0.06 0.06 -0.55 8.60 7.94 1cz8Y1 GLU 158 HA 0.11 0.02 0.38 -0.75 4.29 4.05 1cz8Y1 GLU 158 HB2 -0.15 0.01 -0.01 -0.04 2.09 1.89 1cz8Y1 GLU 158 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.88 1cz8Y1 GLU 158 HG2 -1.10 -0.03 -0.03 -0.04 2.34 1.14 1cz8Y1 GLU 158 HG3 -0.57 0.03 -0.01 -0.04 2.34 1.75 1cz8Y1 PRO 159 HA 0.03 -0.02 0.38 -0.51 4.44 4.33 1cz8Y1 PRO 159 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.28 1cz8Y1 PRO 159 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1cz8Y1 PRO 159 HG2 -0.01 0.00 -0.06 -0.04 2.03 1.92 1cz8Y1 PRO 159 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1cz8Y1 PRO 159 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 1cz8Y1 PRO 159 HD3 -0.03 0.14 0.32 -0.04 3.65 4.04 1cz8Y1 VAL 160 H -0.03 0.18 0.14 -0.55 8.24 7.99 1cz8Y1 VAL 160 HA -0.07 0.29 1.03 -0.75 4.13 4.63 1cz8Y1 VAL 160 HB -0.66 -0.09 -0.03 -0.04 2.12 1.29 1cz8Y1 VAL 160 HG13 -0.23 0.00 -0.21 -0.04 0.97 0.49 1cz8Y1 VAL 160 HG23 -0.78 0.03 -0.10 -0.04 0.95 0.06 1cz8Y1 THR 161 H -0.07 0.68 0.38 -0.55 8.28 8.72 1cz8Y1 THR 161 HA -0.04 0.17 0.90 -0.75 4.39 4.67 1cz8Y1 THR 161 HB -0.05 -0.00 -0.04 -0.04 4.32 4.18 1cz8Y1 THR 161 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 1cz8Y1 VAL 162 H -0.04 0.21 0.11 -0.55 8.24 7.97 1cz8Y1 VAL 162 HA -0.16 0.37 0.88 -0.75 4.13 4.46 1cz8Y1 VAL 162 HB -0.04 -0.02 0.05 -0.04 2.12 2.07 1cz8Y1 VAL 162 HG13 -0.32 -0.02 -0.25 -0.04 0.97 0.34 1cz8Y1 VAL 162 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.44 1cz8Y1 SER 163 H -0.18 0.42 0.21 -0.55 8.46 8.36 1cz8Y1 SER 163 HA 0.03 0.27 0.87 -0.75 4.49 4.90 1cz8Y1 SER 163 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 1cz8Y1 SER 163 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 1cz8Y1 TRP 164 H 0.23 0.30 0.11 -0.55 7.97 8.06 1cz8Y1 TRP 164 HA 0.03 0.23 1.09 -0.75 4.62 5.22 1cz8Y1 TRP 164 HB2 0.01 0.31 0.10 -0.04 3.23 3.61 1cz8Y1 TRP 164 HB3 0.05 -0.02 -0.06 -0.04 3.23 3.16 1cz8Y1 TRP 164 HD1 -0.00 0.05 -0.22 -0.04 7.22 7.01 1cz8Y1 TRP 164 HE1 0.01 -0.03 -0.32 -0.04 10.20 9.82 1cz8Y1 TRP 164 HE3 0.08 -0.07 -0.32 -0.04 7.59 7.24 1cz8Y1 TRP 164 HZ2 0.03 0.23 -0.03 -0.04 7.44 7.62 1cz8Y1 TRP 164 HZ3 0.07 0.06 -0.28 -0.04 7.13 6.93 1cz8Y1 TRP 164 HH2 0.03 -0.07 -0.28 -0.04 7.19 6.83 1cz8Y1 ASN 165 H 0.23 0.86 0.32 -0.55 8.53 9.39 1cz8Y1 ASN 165 HA 0.12 0.08 0.38 -0.75 4.76 4.59 1cz8Y1 ASN 165 HB2 0.18 -0.14 0.03 -0.04 2.88 2.90 1cz8Y1 ASN 165 HB3 0.11 0.07 0.24 -0.04 2.79 3.17 1cz8Y1 ASN 165 HD21 0.32 0.15 0.05 -0.04 7.03 7.51 1cz8Y1 ASN 165 HD22 0.18 -0.06 0.00 -0.04 7.74 7.83 1cz8Y1 SER 166 H 0.03 0.11 -0.31 -0.55 8.46 7.75 1cz8Y1 SER 166 HA 0.01 0.01 0.15 -0.75 4.49 3.90 1cz8Y1 SER 166 HB2 0.03 0.14 -0.03 -0.04 3.95 4.04 1cz8Y1 SER 166 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1cz8Y1 GLY 167 H 0.08 0.23 -0.41 -0.55 8.43 7.79 1cz8Y1 GLY 167 HA2 0.06 -0.05 0.25 -0.51 4.01 3.76 1cz8Y1 GLY 167 HA3 0.04 0.21 0.81 -0.51 4.01 4.56 1cz8Y1 ALA 168 H 0.08 0.42 -0.25 -0.55 8.40 8.10 1cz8Y1 ALA 168 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1cz8Y1 ALA 168 HB3 0.07 -0.03 0.13 -0.04 1.41 1.55 1cz8Y1 LEU 169 H 0.16 0.23 -0.10 -0.55 8.37 8.11 1cz8Y1 LEU 169 HA 0.05 0.05 0.48 -0.75 4.35 4.18 1cz8Y1 LEU 169 HB2 0.16 -0.02 -0.03 -0.04 1.64 1.71 1cz8Y1 LEU 169 HB3 0.25 -0.13 0.01 -0.04 1.64 1.72 1cz8Y1 LEU 169 HG -0.17 0.07 -0.26 -0.04 1.64 1.24 1cz8Y1 LEU 169 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1cz8Y1 LEU 169 HD23 -0.39 -0.02 -0.16 -0.04 0.89 0.28 1cz8Y1 THR 170 H 0.02 0.22 0.24 -0.55 8.28 8.21 1cz8Y1 THR 170 HA 0.04 0.11 0.67 -0.75 4.39 4.45 1cz8Y1 THR 170 HB 0.00 -0.15 0.27 -0.04 4.32 4.40 1cz8Y1 THR 170 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1cz8Y1 SER 171 H -0.03 0.06 0.16 -0.55 8.46 8.12 1cz8Y1 SER 171 HA -0.08 0.04 0.42 -0.75 4.49 4.12 1cz8Y1 SER 171 HB2 -0.07 0.03 0.06 -0.04 3.95 3.93 1cz8Y1 SER 171 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 1cz8Y1 GLY 172 H -0.16 0.13 0.19 -0.55 8.43 8.04 1cz8Y1 GLY 172 HA2 -0.20 -0.02 0.39 -0.51 4.01 3.67 1cz8Y1 GLY 172 HA3 -0.19 0.22 0.72 -0.51 4.01 4.24 1cz8Y1 VAL 173 H -0.17 0.25 -0.18 -0.55 8.24 7.58 1cz8Y1 VAL 173 HA -0.19 0.26 0.87 -0.75 4.13 4.32 1cz8Y1 VAL 173 HB -0.01 0.03 0.15 -0.04 2.12 2.26 1cz8Y1 VAL 173 HG13 0.25 -0.05 -0.10 -0.04 0.97 1.03 1cz8Y1 VAL 173 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.69 1cz8Y1 HIS 174 H 0.08 0.68 0.24 -0.55 8.41 8.87 1cz8Y1 HIS 174 HA -0.10 0.13 0.73 -0.75 4.63 4.63 1cz8Y1 HIS 174 HB2 -0.02 0.03 0.02 -0.04 3.26 3.25 1cz8Y1 HIS 174 HB3 -0.34 -0.04 0.11 -0.04 3.20 2.89 1cz8Y1 HIS 174 HD2 -0.01 -0.03 -0.10 -0.04 6.97 6.78 1cz8Y1 HIS 174 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.61 1cz8Y1 THR 175 H 0.07 0.17 0.08 -0.55 8.28 8.05 1cz8Y1 THR 175 HA 0.19 0.00 0.83 -0.75 4.39 4.66 1cz8Y1 THR 175 HB 0.05 -0.00 0.17 -0.04 4.32 4.50 1cz8Y1 THR 175 HG23 0.08 0.02 -0.10 -0.04 1.22 1.17 1cz8Y1 PHE 176 H 0.38 0.66 0.46 -0.55 8.34 9.28 1cz8Y1 PHE 176 HA 0.03 0.12 0.57 -0.75 4.62 4.59 1cz8Y1 PHE 176 HB2 0.06 -0.11 0.26 -0.04 3.15 3.32 1cz8Y1 PHE 176 HB3 0.04 0.11 0.08 -0.04 3.06 3.25 1cz8Y1 PHE 176 HD2 0.04 0.11 0.13 -0.04 7.28 7.51 1cz8Y1 PHE 176 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 1cz8Y1 PHE 176 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1cz8Y1 PRO 177 HA 0.06 -0.02 0.51 -0.51 4.44 4.49 1cz8Y1 PRO 177 HB2 0.10 0.07 0.10 -0.04 2.28 2.51 1cz8Y1 PRO 177 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 1cz8Y1 PRO 177 HG2 0.08 0.01 0.11 -0.04 2.03 2.19 1cz8Y1 PRO 177 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 1cz8Y1 PRO 177 HD2 0.31 0.07 0.22 -0.04 3.68 4.25 1cz8Y1 PRO 177 HD3 -0.00 0.14 0.25 -0.04 3.65 4.00 1cz8Y1 ALA 178 H 0.06 0.02 0.18 -0.55 8.40 8.12 1cz8Y1 ALA 178 HA 0.14 0.16 0.31 -0.75 4.34 4.20 1cz8Y1 ALA 178 HB3 0.05 -0.04 -0.00 -0.04 1.41 1.38 1cz8Y1 VAL 179 H 0.15 0.36 0.37 -0.55 8.24 8.57 1cz8Y1 VAL 179 HA 0.14 0.17 0.86 -0.75 4.13 4.54 1cz8Y1 VAL 179 HB 0.06 -0.00 0.05 -0.04 2.12 2.18 1cz8Y1 VAL 179 HG13 0.07 0.04 -0.09 -0.04 0.97 0.95 1cz8Y1 VAL 179 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1cz8Y1 LEU 180 H 0.10 0.17 0.09 -0.55 8.37 8.19 1cz8Y1 LEU 180 HA -0.30 0.14 0.60 -0.75 4.35 4.04 1cz8Y1 LEU 180 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 1cz8Y1 LEU 180 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.50 1cz8Y1 LEU 180 HG -0.68 -0.04 -0.11 -0.04 1.64 0.77 1cz8Y1 LEU 180 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1cz8Y1 LEU 180 HD23 -0.54 0.06 -0.30 -0.04 0.89 0.07 1cz8Y1 GLN 181 H -0.13 0.78 0.38 -0.55 8.47 8.96 1cz8Y1 GLN 181 HA -0.03 0.11 0.57 -0.75 4.36 4.27 1cz8Y1 GLN 181 HB2 -0.05 -0.20 0.08 -0.04 2.15 1.94 1cz8Y1 GLN 181 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1cz8Y1 GLN 181 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 1cz8Y1 GLN 181 HG3 -0.05 0.35 0.16 -0.04 2.39 2.81 1cz8Y1 GLN 181 HE21 0.01 -0.17 -0.06 -0.04 6.97 6.71 1cz8Y1 GLN 181 HE22 -0.06 0.05 -0.80 -0.04 7.69 6.84 1cz8Y1 SER 182 H -0.03 0.18 0.16 -0.55 8.46 8.23 1cz8Y1 SER 182 HA -0.04 0.12 0.36 -0.75 4.49 4.17 1cz8Y1 SER 182 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 1cz8Y1 SER 182 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1cz8Y1 SER 183 H -0.05 -0.05 -0.77 -0.55 8.46 7.04 1cz8Y1 SER 183 HA -0.05 0.17 0.60 -0.75 4.49 4.45 1cz8Y1 SER 183 HB2 -0.04 0.06 0.07 -0.04 3.95 4.01 1cz8Y1 SER 183 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.87 1cz8Y1 GLY 184 H -0.10 0.74 -0.12 -0.55 8.43 8.40 1cz8Y1 GLY 184 HA2 -0.17 0.01 0.25 -0.51 4.01 3.59 1cz8Y1 GLY 184 HA3 -0.16 0.10 0.53 -0.51 4.01 3.97 1cz8Y1 LEU 185 H -0.13 -0.06 -0.21 -0.55 8.37 7.42 1cz8Y1 LEU 185 HA -0.08 0.29 0.82 -0.75 4.35 4.62 1cz8Y1 LEU 185 HB2 -0.05 -0.12 -0.05 -0.04 1.64 1.38 1cz8Y1 LEU 185 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.49 1cz8Y1 LEU 185 HG -0.06 0.04 -0.34 -0.04 1.64 1.24 1cz8Y1 LEU 185 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 1cz8Y1 LEU 185 HD23 -0.01 0.05 -0.31 -0.04 0.89 0.58 1cz8Y1 TYR 186 H -0.21 0.77 0.32 -0.55 8.29 8.61 1cz8Y1 TYR 186 HA -0.15 0.30 0.95 -0.75 4.56 4.90 1cz8Y1 TYR 186 HB2 -1.31 0.12 0.01 -0.04 3.06 1.84 1cz8Y1 TYR 186 HB3 -0.50 -0.07 -0.05 -0.04 2.98 2.32 1cz8Y1 TYR 186 HD2 -0.13 0.06 -0.27 -0.04 7.15 6.77 1cz8Y1 TYR 186 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 1cz8Y1 SER 187 H 0.10 0.31 0.35 -0.55 8.46 8.68 1cz8Y1 SER 187 HA 0.16 0.26 0.84 -0.75 4.49 4.99 1cz8Y1 SER 187 HB2 0.04 -0.06 -0.18 -0.04 3.95 3.71 1cz8Y1 SER 187 HB3 0.06 -0.00 0.01 -0.04 3.93 3.96 1cz8Y1 LEU 188 H 0.18 0.68 0.30 -0.55 8.37 8.99 1cz8Y1 LEU 188 HA 0.13 0.17 0.66 -0.75 4.35 4.55 1cz8Y1 LEU 188 HB2 0.17 0.23 -0.10 -0.04 1.64 1.89 1cz8Y1 LEU 188 HB3 0.18 -0.14 -0.25 -0.04 1.64 1.39 1cz8Y1 LEU 188 HG 0.14 -0.06 -0.08 -0.04 1.64 1.61 1cz8Y1 LEU 188 HD13 0.10 0.01 -0.51 -0.04 0.93 0.48 1cz8Y1 LEU 188 HD23 0.10 0.04 -0.06 -0.04 0.89 0.93 1cz8Y1 SER 189 H 0.17 0.24 0.17 -0.55 8.46 8.49 1cz8Y1 SER 189 HA 0.12 0.22 1.12 -0.75 4.49 5.20 1cz8Y1 SER 189 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1cz8Y1 SER 189 HB3 0.10 0.05 -0.05 -0.04 3.93 3.98 1cz8Y1 SER 190 H 0.20 0.64 0.31 -0.55 8.46 9.07 1cz8Y1 SER 190 HA 0.31 0.12 0.99 -0.75 4.49 5.16 1cz8Y1 SER 190 HB2 0.13 0.00 -0.02 -0.04 3.95 4.02 1cz8Y1 SER 190 HB3 0.21 -0.07 0.14 -0.04 3.93 4.17 1cz8Y1 VAL 191 H 0.33 0.49 0.07 -0.55 8.24 8.58 1cz8Y1 VAL 191 HA 0.17 0.22 1.05 -0.75 4.13 4.82 1cz8Y1 VAL 191 HB 0.40 0.05 0.06 -0.04 2.12 2.59 1cz8Y1 VAL 191 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 1cz8Y1 VAL 191 HG23 0.13 -0.00 -0.20 -0.04 0.95 0.83 1cz8Y1 VAL 192 H -0.21 0.79 0.44 -0.55 8.24 8.71 1cz8Y1 VAL 192 HA -0.29 0.63 0.82 -0.75 4.13 4.54 1cz8Y1 VAL 192 HB -1.16 -0.07 -0.28 -0.04 2.12 0.57 1cz8Y1 VAL 192 HG13 -1.08 -0.01 -0.25 -0.04 0.97 -0.42 1cz8Y1 VAL 192 HG23 -0.49 -0.02 -0.39 -0.04 0.95 0.01 1cz8Y1 THR 193 H -0.25 0.32 0.24 -0.55 8.28 8.04 1cz8Y1 THR 193 HA -0.19 0.27 1.32 -0.75 4.39 5.03 1cz8Y1 THR 193 HB -0.10 -0.00 -0.05 -0.04 4.32 4.13 1cz8Y1 THR 193 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.89 1cz8Y1 VAL 194 H -0.20 0.44 0.27 -0.55 8.24 8.20 1cz8Y1 VAL 194 HA -0.14 0.21 0.88 -0.75 4.13 4.32 1cz8Y1 VAL 194 HB -0.07 0.03 0.04 -0.04 2.12 2.08 1cz8Y1 VAL 194 HG13 -0.77 0.00 -0.27 -0.04 0.97 -0.11 1cz8Y1 VAL 194 HG23 -0.24 0.01 -0.19 -0.04 0.95 0.49 1cz8Y1 PRO 195 HA -0.02 0.11 0.58 -0.51 4.44 4.60 1cz8Y1 PRO 195 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1cz8Y1 PRO 195 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1cz8Y1 PRO 195 HG2 0.05 -0.03 0.09 -0.04 2.03 2.09 1cz8Y1 PRO 195 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1cz8Y1 PRO 195 HD2 0.02 0.11 0.19 -0.04 3.68 3.97 1cz8Y1 PRO 195 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1cz8Y1 SER 196 H -0.01 0.62 0.49 -0.55 8.46 9.02 1cz8Y1 SER 196 HA 0.01 0.00 0.40 -0.75 4.49 4.15 1cz8Y1 SER 196 HB2 -0.00 0.43 0.22 -0.04 3.95 4.56 1cz8Y1 SER 196 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.79 1cz8Y1 SER 197 H 0.01 0.13 -0.27 -0.55 8.46 7.78 1cz8Y1 SER 197 HA 0.02 0.12 0.51 -0.75 4.49 4.39 1cz8Y1 SER 197 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1cz8Y1 SER 197 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1cz8Y1 SER 198 H 0.05 0.47 -0.64 -0.55 8.46 7.79 1cz8Y1 SER 198 HA 0.04 0.07 0.78 -0.75 4.49 4.63 1cz8Y1 SER 198 HB2 0.10 0.47 0.11 -0.04 3.95 4.60 1cz8Y1 SER 198 HB3 0.24 0.01 -0.07 -0.04 3.93 4.07 1cz8Y1 LEU 199 H 0.06 0.28 -0.04 -0.55 8.37 8.13 1cz8Y1 LEU 199 HA 0.14 0.08 0.31 -0.75 4.35 4.12 1cz8Y1 LEU 199 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 1cz8Y1 LEU 199 HB3 0.05 -0.01 0.00 -0.04 1.64 1.65 1cz8Y1 LEU 199 HG 0.04 0.39 0.25 -0.04 1.64 2.27 1cz8Y1 LEU 199 HD13 0.03 -0.03 0.02 -0.04 0.93 0.90 1cz8Y1 LEU 199 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.85 1cz8Y1 GLY 200 H 0.02 0.02 -0.26 -0.55 8.43 7.66 1cz8Y1 GLY 200 HA2 0.01 0.17 0.68 -0.51 4.01 4.36 1cz8Y1 GLY 200 HA3 0.01 -0.05 0.24 -0.51 4.01 3.70 1cz8Y1 THR 201 H -0.00 -0.07 -0.30 -0.55 8.28 7.36 1cz8Y1 THR 201 HA -0.02 0.03 0.42 -0.75 4.39 4.06 1cz8Y1 THR 201 HB -0.01 -0.05 0.28 -0.04 4.32 4.50 1cz8Y1 THR 201 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1cz8Y1 GLN 202 H -0.08 0.08 0.14 -0.55 8.47 8.07 1cz8Y1 GLN 202 HA -0.16 0.01 0.50 -0.75 4.36 3.96 1cz8Y1 GLN 202 HB2 -0.11 -0.06 0.09 -0.04 2.15 2.03 1cz8Y1 GLN 202 HB3 -0.30 -0.00 0.03 -0.04 2.02 1.70 1cz8Y1 GLN 202 HG2 -0.14 -0.06 -0.07 -0.04 2.40 2.08 1cz8Y1 GLN 202 HG3 -0.80 0.17 -0.36 -0.04 2.39 1.36 1cz8Y1 GLN 202 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.90 1cz8Y1 GLN 202 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1cz8Y1 THR 203 H -0.22 0.06 0.17 -0.55 8.28 7.74 1cz8Y1 THR 203 HA -0.18 0.21 0.62 -0.75 4.39 4.27 1cz8Y1 THR 203 HB -0.07 -0.07 0.11 -0.04 4.32 4.25 1cz8Y1 THR 203 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 1cz8Y1 TYR 204 H 0.03 0.32 0.12 -0.55 8.29 8.22 1cz8Y1 TYR 204 HA 0.18 0.08 0.95 -0.75 4.56 5.02 1cz8Y1 TYR 204 HB2 0.13 0.26 0.21 -0.04 3.06 3.61 1cz8Y1 TYR 204 HB3 0.22 -0.06 -0.05 -0.04 2.98 3.05 1cz8Y1 TYR 204 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 1cz8Y1 TYR 204 HE2 -0.02 -0.03 -0.20 -0.04 6.85 6.56 1cz8Y1 ILE 205 H 0.31 0.15 0.12 -0.55 8.25 8.28 1cz8Y1 ILE 205 HA 0.13 0.55 1.13 -0.75 4.18 5.23 1cz8Y1 ILE 205 HB 0.05 -0.12 0.02 -0.04 1.89 1.80 1cz8Y1 ILE 205 HG12 0.10 -0.13 -0.58 -0.04 1.49 0.84 1cz8Y1 ILE 205 HG13 0.05 0.02 -0.16 -0.04 1.21 1.08 1cz8Y1 ILE 205 HG23 -0.02 0.01 -0.44 -0.04 0.93 0.44 1cz8Y1 ILE 205 HD13 0.04 0.01 -0.22 -0.04 0.88 0.67 1cz8Y1 CYS 206 H -0.24 0.47 0.25 -0.55 8.50 8.43 1cz8Y1 CYS 206 HA -1.00 0.18 0.84 -0.75 4.58 3.86 1cz8Y1 CYS 206 HB2 -1.24 0.05 -0.03 -0.04 2.97 1.72 1cz8Y1 CYS 206 HB3 -2.43 0.01 -0.02 -0.04 2.97 0.49 1cz8Y1 ASN 207 H -0.38 0.66 0.24 -0.55 8.53 8.51 1cz8Y1 ASN 207 HA -0.15 0.28 0.97 -0.75 4.76 5.11 1cz8Y1 ASN 207 HB2 -0.11 -0.12 0.14 -0.04 2.88 2.75 1cz8Y1 ASN 207 HB3 -0.08 0.10 -0.02 -0.04 2.79 2.75 1cz8Y1 ASN 207 HD21 -0.02 -0.04 -0.15 -0.04 7.03 6.77 1cz8Y1 ASN 207 HD22 -0.06 0.12 -0.15 -0.04 7.74 7.61 1cz8Y1 VAL 208 H -0.17 0.49 0.18 -0.55 8.24 8.18 1cz8Y1 VAL 208 HA -0.17 0.31 0.89 -0.75 4.13 4.41 1cz8Y1 VAL 208 HB -0.15 -0.07 0.11 -0.04 2.12 1.97 1cz8Y1 VAL 208 HG13 -0.19 0.00 -0.16 -0.04 0.97 0.59 1cz8Y1 VAL 208 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.58 1cz8Y1 ASN 209 H -0.11 0.70 0.42 -0.55 8.53 9.01 1cz8Y1 ASN 209 HA -0.05 0.24 1.09 -0.75 4.76 5.29 1cz8Y1 ASN 209 HB2 -0.05 0.04 -0.14 -0.04 2.88 2.69 1cz8Y1 ASN 209 HB3 -0.05 -0.08 0.09 -0.04 2.79 2.71 1cz8Y1 ASN 209 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.90 1cz8Y1 ASN 209 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 1cz8Y1 HIS 210 H 0.01 0.37 0.01 -0.55 8.41 8.26 1cz8Y1 HIS 210 HA -0.13 0.27 0.94 -0.75 4.63 4.96 1cz8Y1 HIS 210 HB2 -0.19 0.02 -0.08 -0.04 3.26 2.97 1cz8Y1 HIS 210 HB3 -0.08 -0.08 0.24 -0.04 3.20 3.24 1cz8Y1 HIS 210 HD2 -0.16 0.23 0.01 -0.04 6.97 7.01 1cz8Y1 HIS 210 HE1 0.16 0.15 -0.30 -0.04 7.75 7.72 1cz8Y1 LYS 211 H -0.06 0.19 -0.02 -0.55 8.42 7.97 1cz8Y1 LYS 211 HA -0.08 -0.01 0.37 -0.75 4.32 3.84 1cz8Y1 LYS 211 HB2 -0.08 0.06 -0.06 -0.04 1.87 1.75 1cz8Y1 LYS 211 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.78 1cz8Y1 LYS 211 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 1cz8Y1 LYS 211 HG3 -0.06 -0.04 0.11 -0.04 1.46 1.43 1cz8Y1 LYS 211 HD2 -0.04 0.07 0.01 -0.04 1.69 1.69 1cz8Y1 LYS 211 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.59 1cz8Y1 LYS 211 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1cz8Y1 LYS 211 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1cz8Y1 PRO 212 HA -0.15 0.05 0.46 -0.51 4.44 4.28 1cz8Y1 PRO 212 HB2 -0.56 0.08 -0.11 -0.04 2.28 1.65 1cz8Y1 PRO 212 HB3 -0.17 -0.01 0.08 -0.04 2.02 1.88 1cz8Y1 PRO 212 HG2 -0.21 0.24 -0.25 -0.04 2.03 1.77 1cz8Y1 PRO 212 HG3 -0.15 -0.01 -0.04 -0.04 2.03 1.79 1cz8Y1 PRO 212 HD2 -0.67 0.01 -0.35 -0.04 3.68 2.63 1cz8Y1 PRO 212 HD3 -0.18 0.03 0.01 -0.04 3.65 3.47 1cz8Y1 SER 213 H -0.38 0.44 -0.22 -0.55 8.46 7.75 1cz8Y1 SER 213 HA -0.03 0.19 0.79 -0.75 4.49 4.68 1cz8Y1 SER 213 HB2 0.08 -0.03 0.04 -0.04 3.95 3.99 1cz8Y1 SER 213 HB3 0.09 0.02 -0.25 -0.04 3.93 3.76 1cz8Y1 ASN 214 H -0.11 0.27 -0.19 -0.55 8.53 7.96 1cz8Y1 ASN 214 HA -0.04 -0.07 0.23 -0.75 4.76 4.12 1cz8Y1 ASN 214 HB2 -0.02 0.11 -0.22 -0.04 2.88 2.71 1cz8Y1 ASN 214 HB3 -0.02 -0.06 0.22 -0.04 2.79 2.89 1cz8Y1 ASN 214 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1cz8Y1 ASN 214 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.60 1cz8Y1 THR 215 H 0.01 0.24 -0.28 -0.55 8.28 7.70 1cz8Y1 THR 215 HA 0.00 0.20 0.76 -0.75 4.39 4.60 1cz8Y1 THR 215 HB 0.10 -0.08 0.16 -0.04 4.32 4.46 1cz8Y1 THR 215 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1cz8Y1 LYS 216 H -0.02 0.29 0.04 -0.55 8.42 8.18 1cz8Y1 LYS 216 HA -0.04 0.29 1.12 -0.75 4.32 4.93 1cz8Y1 LYS 216 HB2 -0.04 0.05 0.01 -0.04 1.87 1.85 1cz8Y1 LYS 216 HB3 -0.03 -0.10 -0.09 -0.04 1.79 1.54 1cz8Y1 LYS 216 HG2 -0.02 0.02 0.08 -0.04 1.46 1.50 1cz8Y1 LYS 216 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 1cz8Y1 LYS 216 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1cz8Y1 LYS 216 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1cz8Y1 LYS 216 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1cz8Y1 LYS 216 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1cz8Y1 VAL 217 H -0.07 0.44 0.18 -0.55 8.24 8.23 1cz8Y1 VAL 217 HA -0.05 0.15 0.86 -0.75 4.13 4.34 1cz8Y1 VAL 217 HB -0.10 -0.05 0.05 -0.04 2.12 1.98 1cz8Y1 VAL 217 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.64 1cz8Y1 VAL 217 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.74 1cz8Y1 ASP 218 H -0.04 0.25 0.15 -0.55 8.40 8.21 1cz8Y1 ASP 218 HA -0.09 0.27 0.94 -0.75 4.63 4.99 1cz8Y1 ASP 218 HB2 -0.03 0.00 0.10 -0.04 2.71 2.75 1cz8Y1 ASP 218 HB3 -0.03 -0.02 -0.07 -0.04 2.70 2.54 1cz8Y1 LYS 219 H -0.10 0.50 0.18 -0.55 8.42 8.45 1cz8Y1 LYS 219 HA -0.00 0.22 1.13 -0.75 4.32 4.92 1cz8Y1 LYS 219 HB2 -0.05 -0.02 -0.17 -0.04 1.87 1.59 1cz8Y1 LYS 219 HB3 -0.05 -0.08 0.00 -0.04 1.79 1.62 1cz8Y1 LYS 219 HG2 0.04 -0.00 -0.30 -0.04 1.46 1.15 1cz8Y1 LYS 219 HG3 0.06 0.06 -0.30 -0.04 1.46 1.24 1cz8Y1 LYS 219 HD2 0.04 -0.04 0.11 -0.04 1.69 1.76 1cz8Y1 LYS 219 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1cz8Y1 LYS 219 HE2 0.10 0.08 0.00 -0.04 2.99 3.13 1cz8Y1 LYS 219 HE3 0.09 -0.01 0.05 -0.04 2.99 3.08 1cz8Y1 LYS 220 H 0.04 0.20 0.14 -0.55 8.42 8.24 1cz8Y1 LYS 220 HA 0.10 0.11 0.67 -0.75 4.32 4.44 1cz8Y1 LYS 220 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 1cz8Y1 LYS 220 HB3 0.05 0.01 0.15 -0.04 1.79 1.96 1cz8Y1 LYS 220 HG2 0.05 0.02 -0.16 -0.04 1.46 1.33 1cz8Y1 LYS 220 HG3 0.08 0.07 -0.14 -0.04 1.46 1.43 1cz8Y1 LYS 220 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.51 1cz8Y1 LYS 220 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1cz8Y1 LYS 220 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1cz8Y1 LYS 220 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1cz8Y1 VAL 221 H 0.22 1.02 0.46 -0.55 8.24 9.40 1cz8Y1 VAL 221 HA 0.15 0.10 0.89 -0.75 4.13 4.51 1cz8Y1 VAL 221 HB 0.33 -0.03 0.13 -0.04 2.12 2.51 1cz8Y1 VAL 221 HG13 0.19 -0.03 -0.07 -0.04 0.97 1.02 1cz8Y1 VAL 221 HG23 0.40 0.03 -0.08 -0.04 0.95 1.26 1cz8Y1 GLU 222 H 0.10 0.28 0.19 -0.55 8.60 8.63 1cz8Y1 GLU 222 HA 0.12 0.20 0.82 -0.75 4.29 4.67 1cz8Y1 GLU 222 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 1cz8Y1 GLU 222 HB3 0.07 -0.02 -0.08 -0.04 1.99 1.91 1cz8Y1 GLU 222 HG2 0.06 -0.08 0.05 -0.04 2.34 2.33 1cz8Y1 GLU 222 HG3 0.05 0.14 -0.06 -0.04 2.34 2.42 1cz8Y1 PRO 223 HA 0.04 0.08 0.32 -0.51 4.44 4.37 1cz8Y1 PRO 223 HB2 0.03 0.03 -0.09 -0.04 2.28 2.22 1cz8Y1 PRO 223 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1cz8Y1 PRO 223 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 1cz8Y1 PRO 223 HG3 0.05 -0.04 -0.03 -0.04 2.03 1.97 1cz8Y1 PRO 223 HD2 0.06 0.19 0.17 -0.04 3.68 4.05 1cz8Y1 PRO 223 HD3 0.10 0.17 0.20 -0.04 3.65 4.07 1cz8Y1 LYS 224 H 0.03 0.13 0.05 -0.55 8.42 8.07 1cz8Y1 LYS 224 HA 0.03 0.33 0.91 -0.75 4.32 4.83 1cz8Y1 LYS 224 HB2 0.03 0.02 -0.02 -0.04 1.87 1.86 1cz8Y1 LYS 224 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1cz8Y1 LYS 224 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1cz8Y1 LYS 224 HG3 0.03 0.07 -0.00 -0.04 1.46 1.51 1cz8Y1 LYS 224 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 1cz8Y1 LYS 224 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1cz8Y1 LYS 224 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1cz8Y1 LYS 224 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97