============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 3 0.900 13.125 17.087 52.731 -99.200 -91.000 HIS 18 0.900 19.119 18.499 30.497 -99.200 -91.000 TYR 31 0.840 11.823 30.476 31.465 -99.200 -91.000 TRP 32 1.040 17.689 26.458 38.357 -99.200 -91.000 TRP6 32 1.020 16.852 24.820 39.841 -99.200 -91.000 TRP 50 1.040 13.070 38.178 38.503 -99.200 -91.000 TRP6 50 1.020 13.759 37.136 36.498 -99.200 -91.000 TYR 53 0.840 15.655 33.938 44.853 -99.200 -91.000 PHE 59 1.000 22.366 28.645 35.848 -99.200 -91.000 TYR 80 0.840 14.302 26.929 45.741 -99.200 -91.000 TYR 87 0.840 13.906 27.859 17.986 -99.200 -91.000 PHE 92 1.000 13.599 29.078 22.453 -99.200 -91.000 HIS 96 0.900 15.527 17.355 33.279 -99.200 -91.000 PHE 108 1.000 16.275 29.729 68.880 -99.200 -91.000 PHE 116 1.000 25.264 38.254 86.995 -99.200 -91.000 PHE 134 1.000 12.685 31.619 61.078 -99.200 -91.000 HIS 138 0.900 7.289 33.151 71.449 -99.200 -91.000 TRP 141 1.040 13.440 33.025 83.432 -99.200 -91.000 TRP6 141 1.020 15.621 32.180 83.770 -99.200 -91.000 TYR 164 0.840 13.534 35.782 65.518 -99.200 -91.000 PHE 172 1.000 18.539 32.325 92.551 -99.200 -91.000 HIS 178 0.900 14.834 29.404 95.119 -99.200 -91.000 PHE 180 1.000 15.104 29.462 90.137 -99.200 -91.000 TYR 186 0.840 13.364 26.173 68.367 -99.200 -91.000 HIS 188 0.900 3.519 24.049 66.592 -99.200 -91.000 PHE 195 1.000 21.719 28.504 88.988 -99.200 -91.000 TRP 197 1.040 20.551 29.006 95.930 -99.200 -91.000 TRP6 197 1.020 22.674 29.998 95.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dr9A1 VAL 1 HA 0.05 -0.11 0.23 -0.75 4.13 3.55 1dr9A1 VAL 1 HB 0.05 0.01 -0.10 -0.04 2.12 2.04 1dr9A1 VAL 1 HG13 0.05 -0.04 0.08 -0.04 0.97 1.01 1dr9A1 VAL 1 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 1dr9A1 ILE 2 H 0.07 -0.01 0.18 -0.55 8.25 7.94 1dr9A1 ILE 2 HA 0.07 0.29 0.87 -0.75 4.18 4.66 1dr9A1 ILE 2 HB 0.08 -0.10 0.21 -0.04 1.89 2.05 1dr9A1 ILE 2 HG12 0.04 0.07 0.04 -0.04 1.49 1.59 1dr9A1 ILE 2 HG13 0.05 -0.03 0.02 -0.04 1.21 1.21 1dr9A1 ILE 2 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 1dr9A1 ILE 2 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 1dr9A1 HIS 3 H 0.15 0.01 0.21 -0.55 8.41 8.24 1dr9A1 HIS 3 HA 0.05 0.32 1.05 -0.75 4.63 5.29 1dr9A1 HIS 3 HB2 0.03 -0.02 0.02 -0.04 3.26 3.25 1dr9A1 HIS 3 HB3 0.03 -0.05 0.11 -0.04 3.20 3.25 1dr9A1 HIS 3 HD2 0.05 0.09 0.05 -0.04 6.97 7.11 1dr9A1 HIS 3 HE1 0.03 -0.04 -0.11 -0.04 7.75 7.60 1dr9A1 VAL 4 H -0.39 0.51 0.39 -0.55 8.24 8.20 1dr9A1 VAL 4 HA -0.21 0.13 0.80 -0.75 4.13 4.10 1dr9A1 VAL 4 HB -0.07 0.01 0.03 -0.04 2.12 2.05 1dr9A1 VAL 4 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1dr9A1 VAL 4 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 1dr9A1 THR 5 H -0.15 0.25 0.15 -0.55 8.28 7.97 1dr9A1 THR 5 HA -0.09 0.32 1.02 -0.75 4.39 4.88 1dr9A1 THR 5 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1dr9A1 THR 5 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.07 1dr9A1 LYS 6 H -0.03 0.54 0.27 -0.55 8.42 8.65 1dr9A1 LYS 6 HA -0.02 0.15 0.91 -0.75 4.32 4.61 1dr9A1 LYS 6 HB2 -0.04 -0.03 -0.07 -0.04 1.87 1.69 1dr9A1 LYS 6 HB3 -0.03 0.15 -0.09 -0.04 1.79 1.79 1dr9A1 LYS 6 HG2 -0.04 0.30 -0.01 -0.04 1.46 1.67 1dr9A1 LYS 6 HG3 -0.03 -0.10 0.11 -0.04 1.46 1.40 1dr9A1 LYS 6 HD2 -0.04 0.28 -0.03 -0.04 1.69 1.87 1dr9A1 LYS 6 HD3 -0.05 -0.10 -0.17 -0.04 1.68 1.32 1dr9A1 LYS 6 HE2 -0.03 0.00 0.09 -0.04 2.99 3.01 1dr9A1 LYS 6 HE3 -0.02 -0.03 0.09 -0.04 2.99 2.98 1dr9A1 GLU 7 H -0.02 0.09 0.14 -0.55 8.60 8.27 1dr9A1 GLU 7 HA -0.01 0.18 0.77 -0.75 4.29 4.48 1dr9A1 GLU 7 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1dr9A1 GLU 7 HB3 -0.02 0.08 0.16 -0.04 1.99 2.17 1dr9A1 GLU 7 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.23 1dr9A1 GLU 7 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34 1dr9A1 VAL 8 H -0.03 0.25 0.21 -0.55 8.24 8.12 1dr9A1 VAL 8 HA -0.05 0.07 0.35 -0.75 4.13 3.74 1dr9A1 VAL 8 HB -0.06 -0.02 0.08 -0.04 2.12 2.07 1dr9A1 VAL 8 HG13 -0.09 0.00 -0.01 -0.04 0.97 0.83 1dr9A1 VAL 8 HG23 -0.06 0.08 0.02 -0.04 0.95 0.95 1dr9A1 LYS 9 H -0.05 0.59 0.12 -0.55 8.42 8.53 1dr9A1 LYS 9 HA -0.04 0.02 0.34 -0.75 4.32 3.88 1dr9A1 LYS 9 HB2 -0.04 0.30 0.34 -0.04 1.87 2.43 1dr9A1 LYS 9 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.78 1dr9A1 LYS 9 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1dr9A1 LYS 9 HG3 -0.05 -0.03 -0.47 -0.04 1.46 0.87 1dr9A1 LYS 9 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 1dr9A1 LYS 9 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.55 1dr9A1 LYS 9 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.83 1dr9A1 LYS 9 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 1dr9A1 GLU 10 H -0.04 0.25 -0.87 -0.55 8.60 7.40 1dr9A1 GLU 10 HA -0.03 0.11 0.68 -0.75 4.29 4.30 1dr9A1 GLU 10 HB2 -0.03 0.20 -0.01 -0.04 2.09 2.22 1dr9A1 GLU 10 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 1dr9A1 GLU 10 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 1dr9A1 GLU 10 HG3 -0.02 0.16 -0.21 -0.04 2.34 2.23 1dr9A1 VAL 11 H -0.03 0.10 0.17 -0.55 8.24 7.94 1dr9A1 VAL 11 HA -0.05 0.36 0.85 -0.75 4.13 4.54 1dr9A1 VAL 11 HB -0.03 -0.04 0.09 -0.04 2.12 2.09 1dr9A1 VAL 11 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 1dr9A1 VAL 11 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.85 1dr9A1 ALA 12 H -0.07 0.57 0.25 -0.55 8.40 8.60 1dr9A1 ALA 12 HA -0.07 0.14 0.87 -0.75 4.34 4.53 1dr9A1 ALA 12 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 1dr9A1 THR 13 H -0.06 0.23 0.04 -0.55 8.28 7.94 1dr9A1 THR 13 HA -0.10 0.19 0.88 -0.75 4.39 4.61 1dr9A1 THR 13 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1dr9A1 THR 13 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.88 1dr9A1 LEU 14 H -0.19 0.63 0.14 -0.55 8.37 8.40 1dr9A1 LEU 14 HA -0.00 0.14 0.75 -0.75 4.35 4.49 1dr9A1 LEU 14 HB2 -0.52 -0.05 0.15 -0.04 1.64 1.18 1dr9A1 LEU 14 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.59 1dr9A1 LEU 14 HG -0.31 -0.03 -0.22 -0.04 1.64 1.04 1dr9A1 LEU 14 HD13 -0.87 0.00 -0.10 -0.04 0.93 -0.08 1dr9A1 LEU 14 HD23 -0.09 0.02 -0.23 -0.04 0.89 0.55 1dr9A1 SER 15 H 0.11 0.21 0.07 -0.55 8.46 8.31 1dr9A1 SER 15 HA 0.22 0.10 0.58 -0.75 4.49 4.64 1dr9A1 SER 15 HB2 0.09 0.03 0.02 -0.04 3.95 4.04 1dr9A1 SER 15 HB3 0.12 0.10 0.08 -0.04 3.93 4.19 1dr9A1 CYS 16 H 0.32 0.44 0.10 -0.55 8.50 8.82 1dr9A1 CYS 16 HA 0.12 0.10 0.54 -0.75 4.58 4.59 1dr9A1 CYS 16 HB2 0.35 0.12 -0.04 -0.04 2.97 3.35 1dr9A1 CYS 16 HB3 0.22 0.20 0.02 -0.04 2.97 3.37 1dr9A1 GLY 17 H 0.17 -0.03 -0.33 -0.55 8.43 7.70 1dr9A1 GLY 17 HA2 0.10 -0.03 0.22 -0.51 4.01 3.79 1dr9A1 GLY 17 HA3 0.17 0.10 0.29 -0.51 4.01 4.07 1dr9A1 HIS 18 H 0.12 0.20 -0.33 -0.55 8.41 7.85 1dr9A1 HIS 18 HA -0.18 0.07 0.58 -0.75 4.63 4.34 1dr9A1 HIS 18 HB2 -0.83 0.16 -0.35 -0.04 3.26 2.20 1dr9A1 HIS 18 HB3 -0.03 -0.01 -0.24 -0.04 3.20 2.87 1dr9A1 HIS 18 HD2 -0.32 0.04 0.10 -0.04 6.97 6.74 1dr9A1 HIS 18 HE1 -0.01 -0.08 -0.13 -0.04 7.75 7.49 1dr9A1 ASN 19 H -0.56 0.23 0.11 -0.55 8.53 7.76 1dr9A1 ASN 19 HA -0.12 0.16 0.88 -0.75 4.76 4.93 1dr9A1 ASN 19 HB2 -0.11 -0.01 -0.10 -0.04 2.88 2.63 1dr9A1 ASN 19 HB3 -0.15 0.00 -0.04 -0.04 2.79 2.56 1dr9A1 ASN 19 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.93 1dr9A1 ASN 19 HD22 -0.08 -0.04 -0.14 -0.04 7.74 7.44 1dr9A1 VAL 20 H -0.09 0.26 0.05 -0.55 8.24 7.91 1dr9A1 VAL 20 HA -0.10 0.11 0.75 -0.75 4.13 4.14 1dr9A1 VAL 20 HB 0.00 0.00 -0.08 -0.04 2.12 2.01 1dr9A1 VAL 20 HG13 0.02 0.06 -0.27 -0.04 0.97 0.74 1dr9A1 VAL 20 HG23 0.01 0.00 -0.39 -0.04 0.95 0.53 1dr9A1 SER 21 H -0.04 0.13 0.08 -0.55 8.46 8.09 1dr9A1 SER 21 HA -0.03 0.13 0.40 -0.75 4.49 4.23 1dr9A1 SER 21 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 1dr9A1 SER 21 HB3 -0.02 0.11 0.13 -0.04 3.93 4.11 1dr9A1 VAL 22 H -0.01 0.18 0.17 -0.55 8.24 8.03 1dr9A1 VAL 22 HA -0.00 0.17 0.41 -0.75 4.13 3.95 1dr9A1 VAL 22 HB -0.00 0.08 0.09 -0.04 2.12 2.24 1dr9A1 VAL 22 HG13 -0.02 0.01 0.07 -0.04 0.97 1.00 1dr9A1 VAL 22 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1dr9A1 GLU 23 H -0.00 0.03 -0.18 -0.55 8.60 7.90 1dr9A1 GLU 23 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1dr9A1 GLU 23 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 1dr9A1 GLU 23 HB3 0.00 0.07 0.02 -0.04 1.99 2.05 1dr9A1 GLU 23 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 1dr9A1 GLU 23 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 1dr9A1 GLU 24 H 0.01 0.05 -0.26 -0.55 8.60 7.85 1dr9A1 GLU 24 HA 0.03 0.09 0.48 -0.75 4.29 4.14 1dr9A1 GLU 24 HB2 0.02 0.07 -0.02 -0.04 2.09 2.11 1dr9A1 GLU 24 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1dr9A1 GLU 24 HG2 0.02 0.05 -0.02 -0.04 2.34 2.36 1dr9A1 GLU 24 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.19 1dr9A1 LEU 25 H 0.02 0.21 -0.44 -0.55 8.37 7.61 1dr9A1 LEU 25 HA 0.05 0.03 0.25 -0.75 4.35 3.92 1dr9A1 LEU 25 HB2 0.02 0.22 0.07 -0.04 1.64 1.92 1dr9A1 LEU 25 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.58 1dr9A1 LEU 25 HG 0.01 0.16 -0.17 -0.04 1.64 1.60 1dr9A1 LEU 25 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1dr9A1 LEU 25 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1dr9A1 ALA 26 H 0.03 0.20 -0.65 -0.55 8.40 7.44 1dr9A1 ALA 26 HA 0.04 0.07 0.29 -0.75 4.34 3.99 1dr9A1 ALA 26 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 1dr9A1 GLN 27 H 0.05 0.09 -0.02 -0.55 8.47 8.04 1dr9A1 GLN 27 HA 0.12 0.10 0.43 -0.75 4.36 4.26 1dr9A1 GLN 27 HB2 0.06 -0.01 0.15 -0.04 2.15 2.31 1dr9A1 GLN 27 HB3 0.11 -0.13 0.17 -0.04 2.02 2.13 1dr9A1 GLN 27 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 1dr9A1 GLN 27 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1dr9A1 GLN 27 HE21 -0.01 0.00 0.06 -0.04 6.97 6.98 1dr9A1 GLN 27 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1dr9A1 THR 28 H 0.10 0.25 -0.57 -0.55 8.28 7.51 1dr9A1 THR 28 HA 0.16 0.28 1.06 -0.75 4.39 5.14 1dr9A1 THR 28 HB 0.08 -0.02 -0.08 -0.04 4.32 4.26 1dr9A1 THR 28 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.03 1dr9A1 ARG 29 H -0.00 0.49 0.34 -0.55 8.46 8.73 1dr9A1 ARG 29 HA -0.14 0.15 0.93 -0.75 4.34 4.52 1dr9A1 ARG 29 HB2 -0.39 -0.00 0.12 -0.04 1.90 1.58 1dr9A1 ARG 29 HB3 -0.59 -0.01 -0.05 -0.04 1.80 1.11 1dr9A1 ARG 29 HG2 -0.31 -0.07 0.05 -0.04 1.67 1.29 1dr9A1 ARG 29 HG3 -0.46 0.09 -0.22 -0.04 1.67 1.04 1dr9A1 ARG 29 HD2 -1.55 -0.01 -0.08 -0.04 3.22 1.54 1dr9A1 ARG 29 HD3 -0.58 -0.02 -0.05 -0.04 3.22 2.53 1dr9A1 ILE 30 H -0.15 0.17 0.00 -0.55 8.25 7.72 1dr9A1 ILE 30 HA -0.14 0.30 1.07 -0.75 4.18 4.66 1dr9A1 ILE 30 HB 0.08 -0.13 0.07 -0.04 1.89 1.87 1dr9A1 ILE 30 HG12 0.08 0.05 -0.30 -0.04 1.49 1.28 1dr9A1 ILE 30 HG13 0.06 -0.02 -0.43 -0.04 1.21 0.78 1dr9A1 ILE 30 HG23 0.07 0.02 -0.23 -0.04 0.93 0.75 1dr9A1 ILE 30 HD13 0.31 0.00 -0.13 -0.04 0.88 1.02 1dr9A1 TYR 31 H -0.13 0.89 0.29 -0.55 8.29 8.78 1dr9A1 TYR 31 HA -0.09 0.22 1.17 -0.75 4.56 5.11 1dr9A1 TYR 31 HB2 -0.14 0.02 0.23 -0.04 3.06 3.13 1dr9A1 TYR 31 HB3 -0.13 0.01 0.01 -0.04 2.98 2.83 1dr9A1 TYR 31 HD2 -0.08 0.06 0.01 -0.04 7.15 7.11 1dr9A1 TYR 31 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 1dr9A1 TRP 32 H 0.14 0.40 0.23 -0.55 7.97 8.18 1dr9A1 TRP 32 HA -0.04 0.28 0.96 -0.75 4.62 5.06 1dr9A1 TRP 32 HB2 -0.22 -0.04 0.11 -0.04 3.23 3.04 1dr9A1 TRP 32 HB3 -0.15 -0.03 -0.04 -0.04 3.23 2.97 1dr9A1 TRP 32 HD1 -0.30 -0.08 -0.17 -0.04 7.22 6.63 1dr9A1 TRP 32 HE1 0.24 0.72 0.04 -0.04 10.20 11.16 1dr9A1 TRP 32 HE3 0.05 0.02 -0.08 -0.04 7.59 7.54 1dr9A1 TRP 32 HZ2 0.08 -0.01 -0.35 -0.04 7.44 7.12 1dr9A1 TRP 32 HZ3 0.13 -0.06 -0.34 -0.04 7.13 6.82 1dr9A1 TRP 32 HH2 0.05 0.08 -0.42 -0.04 7.19 6.86 1dr9A1 GLN 33 H 0.23 0.54 0.33 -0.55 8.47 9.02 1dr9A1 GLN 33 HA -0.14 0.04 0.58 -0.75 4.36 4.09 1dr9A1 GLN 33 HB2 -0.18 0.09 -0.60 -0.04 2.15 1.42 1dr9A1 GLN 33 HB3 -0.21 -0.00 -0.28 -0.04 2.02 1.49 1dr9A1 GLN 33 HG2 -0.08 0.11 -0.12 -0.04 2.40 2.27 1dr9A1 GLN 33 HG3 -0.07 -0.09 -0.21 -0.04 2.39 1.98 1dr9A1 GLN 33 HE21 -0.20 0.02 -0.07 -0.04 6.97 6.67 1dr9A1 GLN 33 HE22 -0.26 -0.02 -0.17 -0.04 7.69 7.19 1dr9A1 LYS 34 H -0.16 0.76 0.06 -0.55 8.42 8.52 1dr9A1 LYS 34 HA -0.41 0.16 0.88 -0.75 4.32 4.19 1dr9A1 LYS 34 HB2 -0.20 -0.05 -0.06 -0.04 1.87 1.52 1dr9A1 LYS 34 HB3 -0.08 0.08 0.13 -0.04 1.79 1.88 1dr9A1 LYS 34 HG2 -0.25 -0.02 -0.17 -0.04 1.46 0.97 1dr9A1 LYS 34 HG3 -1.02 -0.03 -0.15 -0.04 1.46 0.22 1dr9A1 LYS 34 HD2 0.20 -0.02 -0.09 -0.04 1.69 1.74 1dr9A1 LYS 34 HD3 0.16 -0.05 -0.04 -0.04 1.68 1.71 1dr9A1 LYS 34 HE2 -0.02 -0.11 0.00 -0.04 2.99 2.81 1dr9A1 LYS 34 HE3 -0.03 0.19 -0.13 -0.04 2.99 2.97 1dr9A1 GLU 35 H -0.18 0.54 0.23 -0.55 8.60 8.65 1dr9A1 GLU 35 HA -0.09 0.01 0.39 -0.75 4.29 3.85 1dr9A1 GLU 35 HB2 -0.09 0.10 0.02 -0.04 2.09 2.08 1dr9A1 GLU 35 HB3 -0.06 -0.01 0.17 -0.04 1.99 2.04 1dr9A1 GLU 35 HG2 -0.10 0.05 0.22 -0.04 2.34 2.48 1dr9A1 GLU 35 HG3 -0.20 0.04 0.07 -0.04 2.34 2.21 1dr9A1 LYS 36 H -0.09 0.10 -0.18 -0.55 8.42 7.70 1dr9A1 LYS 36 HA -0.10 -0.02 0.26 -0.75 4.32 3.71 1dr9A1 LYS 36 HB2 -0.06 0.24 0.16 -0.04 1.87 2.17 1dr9A1 LYS 36 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.70 1dr9A1 LYS 36 HG2 -0.05 -0.10 -0.42 -0.04 1.46 0.85 1dr9A1 LYS 36 HG3 -0.04 0.02 -0.10 -0.04 1.46 1.29 1dr9A1 LYS 36 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1dr9A1 LYS 36 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.58 1dr9A1 LYS 36 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.86 1dr9A1 LYS 36 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1dr9A1 LYS 37 H -0.09 0.63 -0.77 -0.55 8.42 7.63 1dr9A1 LYS 37 HA -0.12 -0.01 0.67 -0.75 4.32 4.10 1dr9A1 LYS 37 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.89 1dr9A1 LYS 37 HB3 -0.05 0.21 0.23 -0.04 1.79 2.14 1dr9A1 LYS 37 HG2 -0.02 0.14 -0.14 -0.04 1.46 1.40 1dr9A1 LYS 37 HG3 -0.03 -0.09 0.04 -0.04 1.46 1.34 1dr9A1 LYS 37 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 1dr9A1 LYS 37 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1dr9A1 LYS 37 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1dr9A1 LYS 37 HE3 0.03 0.09 0.05 -0.04 2.99 3.12 1dr9A1 MET 38 H -0.34 0.11 0.17 -0.55 8.47 7.86 1dr9A1 MET 38 HA -0.44 0.02 0.37 -0.75 4.52 3.72 1dr9A1 MET 38 HB2 -1.42 -0.03 0.05 -0.04 2.15 0.71 1dr9A1 MET 38 HB3 -1.60 0.00 -0.01 -0.04 2.03 0.39 1dr9A1 MET 38 HG2 -0.40 0.04 0.10 -0.04 2.63 2.33 1dr9A1 MET 38 HG3 -0.53 -0.01 0.02 -0.04 2.56 2.00 1dr9A1 MET 38 HE3 -0.39 -0.01 0.01 -0.04 2.10 1.67 1dr9A1 VAL 39 H -0.47 0.43 0.35 -0.55 8.24 8.00 1dr9A1 VAL 39 HA -0.56 0.15 0.88 -0.75 4.13 3.84 1dr9A1 VAL 39 HB -0.23 0.03 -0.09 -0.04 2.12 1.79 1dr9A1 VAL 39 HG13 -0.65 -0.01 -0.22 -0.04 0.97 0.05 1dr9A1 VAL 39 HG23 -0.62 -0.01 -0.20 -0.04 0.95 0.08 1dr9A1 LEU 40 H -0.15 0.42 0.34 -0.55 8.37 8.42 1dr9A1 LEU 40 HA 0.24 0.17 0.93 -0.75 4.35 4.94 1dr9A1 LEU 40 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 1dr9A1 LEU 40 HB3 -0.14 -0.02 -0.20 -0.04 1.64 1.24 1dr9A1 LEU 40 HG -0.25 -0.04 -0.32 -0.04 1.64 0.99 1dr9A1 LEU 40 HD13 -0.78 0.01 -0.18 -0.04 0.93 -0.07 1dr9A1 LEU 40 HD23 -0.20 -0.00 -0.24 -0.04 0.89 0.41 1dr9A1 THR 41 H 0.22 0.27 0.09 -0.55 8.28 8.30 1dr9A1 THR 41 HA 0.16 0.30 1.02 -0.75 4.39 5.12 1dr9A1 THR 41 HB 0.56 0.15 0.16 -0.04 4.32 5.16 1dr9A1 THR 41 HG23 0.22 -0.02 -0.07 -0.04 1.22 1.32 1dr9A1 MET 42 H 0.04 0.44 0.17 -0.55 8.47 8.58 1dr9A1 MET 42 HA 0.12 0.16 0.70 -0.75 4.52 4.75 1dr9A1 MET 42 HB2 0.27 -0.02 -0.05 -0.04 2.15 2.30 1dr9A1 MET 42 HB3 0.16 -0.05 0.15 -0.04 2.03 2.25 1dr9A1 MET 42 HG2 0.34 -0.03 -0.05 -0.04 2.63 2.85 1dr9A1 MET 42 HG3 0.15 0.04 0.01 -0.04 2.56 2.72 1dr9A1 MET 42 HE3 0.10 0.06 -0.70 -0.04 2.10 1.51 1dr9A1 MET 43 H 0.08 0.22 -0.30 -0.55 8.47 7.92 1dr9A1 MET 43 HA -0.07 -0.10 0.45 -0.75 4.52 4.05 1dr9A1 MET 43 HB2 0.07 0.00 0.10 -0.04 2.15 2.29 1dr9A1 MET 43 HB3 0.04 0.04 0.14 -0.04 2.03 2.20 1dr9A1 MET 43 HG2 0.04 -0.00 -0.01 -0.04 2.63 2.61 1dr9A1 MET 43 HG3 -0.07 0.02 -0.02 -0.04 2.56 2.46 1dr9A1 MET 43 HE3 -0.39 -0.00 -0.06 -0.04 2.10 1.61 1dr9A1 SER 44 H -0.02 0.25 0.44 -0.55 8.46 8.58 1dr9A1 SER 44 HA 0.06 0.38 0.57 -0.75 4.49 4.75 1dr9A1 SER 44 HB2 0.14 -0.07 0.02 -0.04 3.95 3.99 1dr9A1 SER 44 HB3 0.07 -0.14 -0.17 -0.04 3.93 3.66 1dr9A1 GLY 45 H 0.06 0.23 -0.07 -0.55 8.43 8.11 1dr9A1 GLY 45 HA2 0.05 -0.09 0.26 -0.51 4.01 3.72 1dr9A1 GLY 45 HA3 0.04 0.10 0.64 -0.51 4.01 4.28 1dr9A1 ASP 46 H 0.05 0.67 -0.57 -0.55 8.40 8.01 1dr9A1 ASP 46 HA 0.05 0.06 0.82 -0.75 4.63 4.81 1dr9A1 ASP 46 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1dr9A1 ASP 46 HB3 0.03 -0.04 0.03 -0.04 2.70 2.69 1dr9A1 MET 47 H 0.07 0.13 0.17 -0.55 8.47 8.30 1dr9A1 MET 47 HA 0.11 0.33 1.14 -0.75 4.52 5.35 1dr9A1 MET 47 HB2 0.19 -0.04 0.02 -0.04 2.15 2.28 1dr9A1 MET 47 HB3 0.13 -0.00 0.09 -0.04 2.03 2.21 1dr9A1 MET 47 HG2 0.11 -0.01 -0.10 -0.04 2.63 2.59 1dr9A1 MET 47 HG3 0.10 0.07 -0.48 -0.04 2.56 2.21 1dr9A1 MET 47 HE3 0.06 -0.04 -0.15 -0.04 2.10 1.93 1dr9A1 ASN 48 H 0.13 0.43 0.24 -0.55 8.53 8.79 1dr9A1 ASN 48 HA 0.05 0.06 0.59 -0.75 4.76 4.70 1dr9A1 ASN 48 HB2 0.02 0.05 -0.39 -0.04 2.88 2.53 1dr9A1 ASN 48 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.76 1dr9A1 ASN 48 HD21 -0.13 -0.02 -0.01 -0.04 7.03 6.83 1dr9A1 ASN 48 HD22 -0.10 -0.02 -0.04 -0.04 7.74 7.54 1dr9A1 ILE 49 H 0.10 0.19 0.13 -0.55 8.25 8.12 1dr9A1 ILE 49 HA 0.34 0.06 0.92 -0.75 4.18 4.75 1dr9A1 ILE 49 HB 0.10 -0.07 0.03 -0.04 1.89 1.91 1dr9A1 ILE 49 HG12 0.24 0.12 -0.27 -0.04 1.49 1.55 1dr9A1 ILE 49 HG13 0.13 0.06 -0.08 -0.04 1.21 1.28 1dr9A1 ILE 49 HG23 0.10 0.01 0.04 -0.04 0.93 1.04 1dr9A1 ILE 49 HD13 0.12 0.01 -0.30 -0.04 0.88 0.67 1dr9A1 TRP 50 H 0.74 0.71 0.29 -0.55 7.97 9.17 1dr9A1 TRP 50 HA 0.05 0.11 0.44 -0.75 4.62 4.46 1dr9A1 TRP 50 HB2 0.12 0.15 0.10 -0.04 3.23 3.57 1dr9A1 TRP 50 HB3 0.11 -0.14 0.03 -0.04 3.23 3.19 1dr9A1 TRP 50 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 1dr9A1 TRP 50 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1dr9A1 TRP 50 HE3 0.02 -0.09 -0.06 -0.04 7.59 7.42 1dr9A1 TRP 50 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.34 1dr9A1 TRP 50 HZ3 0.02 0.12 -0.03 -0.04 7.13 7.20 1dr9A1 TRP 50 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.09 1dr9A1 PRO 51 HA 0.07 0.07 0.43 -0.51 4.44 4.50 1dr9A1 PRO 51 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 1dr9A1 PRO 51 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1dr9A1 PRO 51 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1dr9A1 PRO 51 HG3 -0.04 0.08 0.13 -0.04 2.03 2.15 1dr9A1 PRO 51 HD2 0.12 0.08 0.20 -0.04 3.68 4.05 1dr9A1 PRO 51 HD3 -0.17 0.17 0.25 -0.04 3.65 3.85 1dr9A1 GLU 52 H 0.20 0.12 -0.16 -0.55 8.60 8.21 1dr9A1 GLU 52 HA -0.03 0.05 0.34 -0.75 4.29 3.90 1dr9A1 GLU 52 HB2 0.16 -0.05 0.09 -0.04 2.09 2.25 1dr9A1 GLU 52 HB3 0.05 0.08 -0.04 -0.04 1.99 2.04 1dr9A1 GLU 52 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.30 1dr9A1 GLU 52 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 1dr9A1 TYR 53 H 0.31 0.29 -0.51 -0.55 8.29 7.83 1dr9A1 TYR 53 HA 0.03 0.17 0.90 -0.75 4.56 4.90 1dr9A1 TYR 53 HB2 0.09 0.11 0.01 -0.04 3.06 3.23 1dr9A1 TYR 53 HB3 0.02 -0.06 -0.06 -0.04 2.98 2.85 1dr9A1 TYR 53 HD2 0.03 -0.04 -0.06 -0.04 7.15 7.04 1dr9A1 TYR 53 HE2 0.04 0.05 -0.06 -0.04 6.85 6.83 1dr9A1 LYS 54 H 0.15 0.36 0.01 -0.55 8.42 8.38 1dr9A1 LYS 54 HA 0.10 -0.01 0.27 -0.75 4.32 3.92 1dr9A1 LYS 54 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 1dr9A1 LYS 54 HB3 0.07 0.02 -0.00 -0.04 1.79 1.84 1dr9A1 LYS 54 HG2 0.05 0.51 0.20 -0.04 1.46 2.18 1dr9A1 LYS 54 HG3 0.03 -0.07 0.00 -0.04 1.46 1.38 1dr9A1 LYS 54 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1dr9A1 LYS 54 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 1dr9A1 LYS 54 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1dr9A1 LYS 54 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1dr9A1 ASN 55 H 0.03 0.12 -0.35 -0.55 8.53 7.77 1dr9A1 ASN 55 HA 0.02 0.08 0.48 -0.75 4.76 4.58 1dr9A1 ASN 55 HB2 -0.01 0.03 0.09 -0.04 2.88 2.94 1dr9A1 ASN 55 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1dr9A1 ASN 55 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1dr9A1 ASN 55 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1dr9A1 ARG 56 H -0.00 0.13 0.02 -0.55 8.46 8.06 1dr9A1 ARG 56 HA -0.00 0.18 0.80 -0.75 4.34 4.57 1dr9A1 ARG 56 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1dr9A1 ARG 56 HB3 -0.02 0.14 0.22 -0.04 1.80 2.10 1dr9A1 ARG 56 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1dr9A1 ARG 56 HG3 -0.03 -0.11 -0.04 -0.04 1.67 1.45 1dr9A1 ARG 56 HD2 -0.04 0.27 0.08 -0.04 3.22 3.48 1dr9A1 ARG 56 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 1dr9A1 THR 57 H 0.05 0.40 -0.29 -0.55 8.28 7.89 1dr9A1 THR 57 HA -0.01 0.29 1.22 -0.75 4.39 5.14 1dr9A1 THR 57 HB 0.09 0.05 -0.07 -0.04 4.32 4.36 1dr9A1 THR 57 HG23 -0.11 -0.03 -0.31 -0.04 1.22 0.73 1dr9A1 ILE 58 H -0.03 0.59 0.30 -0.55 8.25 8.56 1dr9A1 ILE 58 HA 0.05 0.21 0.90 -0.75 4.18 4.58 1dr9A1 ILE 58 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1dr9A1 ILE 58 HG12 -0.00 0.07 -0.20 -0.04 1.49 1.32 1dr9A1 ILE 58 HG13 -0.00 -0.05 -0.08 -0.04 1.21 1.04 1dr9A1 ILE 58 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 1dr9A1 ILE 58 HD13 0.02 0.05 -0.11 -0.04 0.88 0.80 1dr9A1 PHE 59 H 0.17 0.21 0.07 -0.55 8.34 8.23 1dr9A1 PHE 59 HA -0.05 0.30 0.91 -0.75 4.62 5.03 1dr9A1 PHE 59 HB2 0.02 0.01 -0.08 -0.04 3.15 3.07 1dr9A1 PHE 59 HB3 0.03 -0.04 0.13 -0.04 3.06 3.15 1dr9A1 PHE 59 HD2 0.05 0.13 -0.13 -0.04 7.28 7.28 1dr9A1 PHE 59 HE2 0.26 0.24 -0.17 -0.04 7.38 7.67 1dr9A1 PHE 59 HZ 0.18 -0.01 -0.14 -0.04 7.32 7.32 1dr9A1 ASP 60 H 0.06 0.61 -0.02 -0.55 8.40 8.51 1dr9A1 ASP 60 HA -0.10 0.05 0.54 -0.75 4.63 4.36 1dr9A1 ASP 60 HB2 -0.02 0.04 -0.08 -0.04 2.71 2.60 1dr9A1 ASP 60 HB3 -0.02 0.05 0.06 -0.04 2.70 2.76 1dr9A1 ILE 61 H -0.35 0.38 0.06 -0.55 8.25 7.79 1dr9A1 ILE 61 HA -0.51 0.08 0.31 -0.75 4.18 3.31 1dr9A1 ILE 61 HB -0.19 -0.06 0.12 -0.04 1.89 1.72 1dr9A1 ILE 61 HG12 -0.67 0.02 -0.06 -0.04 1.49 0.74 1dr9A1 ILE 61 HG13 -0.65 0.11 -0.02 -0.04 1.21 0.60 1dr9A1 ILE 61 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.62 1dr9A1 ILE 61 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.78 1dr9A1 THR 62 H -0.12 0.12 -0.07 -0.55 8.28 7.66 1dr9A1 THR 62 HA -0.06 0.06 0.31 -0.75 4.39 3.93 1dr9A1 THR 62 HB -0.05 0.01 -0.06 -0.04 4.32 4.18 1dr9A1 THR 62 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1dr9A1 ASN 63 H -0.06 0.13 -0.67 -0.55 8.53 7.38 1dr9A1 ASN 63 HA -0.02 0.19 0.81 -0.75 4.76 4.98 1dr9A1 ASN 63 HB2 -0.02 -0.03 0.03 -0.04 2.88 2.82 1dr9A1 ASN 63 HB3 0.00 0.01 0.10 -0.04 2.79 2.87 1dr9A1 ASN 63 HD21 -0.02 0.03 -0.10 -0.04 7.03 6.91 1dr9A1 ASN 63 HD22 -0.03 -0.05 -0.10 -0.04 7.74 7.52 1dr9A1 ASN 64 H -0.02 0.25 -0.12 -0.55 8.53 8.09 1dr9A1 ASN 64 HA -0.00 0.10 0.26 -0.75 4.76 4.37 1dr9A1 ASN 64 HB2 0.06 0.16 -0.28 -0.04 2.88 2.79 1dr9A1 ASN 64 HB3 0.10 -0.26 0.22 -0.04 2.79 2.81 1dr9A1 ASN 64 HD21 0.01 0.05 -0.14 -0.04 7.03 6.90 1dr9A1 ASN 64 HD22 0.04 -0.01 -0.11 -0.04 7.74 7.62 1dr9A1 LEU 65 H -0.02 0.32 -0.20 -0.55 8.37 7.93 1dr9A1 LEU 65 HA -0.09 -0.04 0.13 -0.75 4.35 3.59 1dr9A1 LEU 65 HB2 0.28 0.17 -0.17 -0.04 1.64 1.87 1dr9A1 LEU 65 HB3 0.51 -0.06 0.03 -0.04 1.64 2.08 1dr9A1 LEU 65 HG 0.04 -0.08 -0.19 -0.04 1.64 1.37 1dr9A1 LEU 65 HD13 0.16 0.00 -0.30 -0.04 0.93 0.74 1dr9A1 LEU 65 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.82 1dr9A1 SER 66 H 0.12 0.29 -0.37 -0.55 8.46 7.96 1dr9A1 SER 66 HA 0.41 0.16 0.49 -0.75 4.49 4.79 1dr9A1 SER 66 HB2 0.04 -0.13 -0.08 -0.04 3.95 3.74 1dr9A1 SER 66 HB3 0.03 0.01 -0.25 -0.04 3.93 3.68 1dr9A1 ILE 67 H -0.35 0.53 0.24 -0.55 8.25 8.13 1dr9A1 ILE 67 HA -0.12 0.27 0.98 -0.75 4.18 4.55 1dr9A1 ILE 67 HB -0.53 0.01 -0.08 -0.04 1.89 1.25 1dr9A1 ILE 67 HG12 -1.95 0.08 0.07 -0.04 1.49 -0.35 1dr9A1 ILE 67 HG13 -0.77 -0.08 0.15 -0.04 1.21 0.46 1dr9A1 ILE 67 HG23 -1.17 0.00 -0.18 -0.04 0.93 -0.47 1dr9A1 ILE 67 HD13 -1.02 -0.01 -0.12 -0.04 0.88 -0.32 1dr9A1 VAL 68 H -0.09 0.59 0.25 -0.55 8.24 8.44 1dr9A1 VAL 68 HA -0.13 0.33 1.05 -0.75 4.13 4.63 1dr9A1 VAL 68 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 1dr9A1 VAL 68 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.57 1dr9A1 VAL 68 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 1dr9A1 ILE 69 H -0.14 0.64 0.31 -0.55 8.25 8.51 1dr9A1 ILE 69 HA -0.06 0.23 0.84 -0.75 4.18 4.43 1dr9A1 ILE 69 HB -0.11 -0.10 0.15 -0.04 1.89 1.79 1dr9A1 ILE 69 HG12 -0.15 0.01 -0.16 -0.04 1.49 1.15 1dr9A1 ILE 69 HG13 -0.27 0.01 -0.09 -0.04 1.21 0.82 1dr9A1 ILE 69 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 1dr9A1 ILE 69 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.46 1dr9A1 LEU 70 H -0.03 0.73 0.30 -0.55 8.37 8.81 1dr9A1 LEU 70 HA -0.04 -0.03 0.60 -0.75 4.35 4.13 1dr9A1 LEU 70 HB2 -0.02 0.07 0.04 -0.04 1.64 1.68 1dr9A1 LEU 70 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 1dr9A1 LEU 70 HG -0.02 0.15 -0.03 -0.04 1.64 1.69 1dr9A1 LEU 70 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1dr9A1 LEU 70 HD23 -0.03 -0.04 -0.17 -0.04 0.89 0.61 1dr9A1 ALA 71 H -0.04 0.10 -0.10 -0.55 8.40 7.82 1dr9A1 ALA 71 HA -0.04 0.05 0.24 -0.75 4.34 3.85 1dr9A1 ALA 71 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.37 1dr9A1 LEU 72 H -0.05 0.53 -0.10 -0.55 8.37 8.21 1dr9A1 LEU 72 HA -0.05 0.04 0.20 -0.75 4.35 3.79 1dr9A1 LEU 72 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1dr9A1 LEU 72 HB3 -0.05 -0.05 -0.19 -0.04 1.64 1.32 1dr9A1 LEU 72 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 1dr9A1 LEU 72 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 1dr9A1 LEU 72 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.53 1dr9A1 ARG 73 H -0.06 0.14 0.18 -0.55 8.46 8.16 1dr9A1 ARG 73 HA -0.13 0.33 0.94 -0.75 4.34 4.72 1dr9A1 ARG 73 HB2 -0.09 -0.08 0.11 -0.04 1.90 1.79 1dr9A1 ARG 73 HB3 -0.16 -0.09 0.06 -0.04 1.80 1.58 1dr9A1 ARG 73 HG2 -0.12 0.21 -0.03 -0.04 1.67 1.69 1dr9A1 ARG 73 HG3 -0.09 0.15 -0.21 -0.04 1.67 1.48 1dr9A1 ARG 73 HD2 -0.08 -0.07 0.00 -0.04 3.22 3.03 1dr9A1 ARG 73 HD3 -0.10 -0.09 -0.01 -0.04 3.22 2.98 1dr9A1 PRO 74 HA -0.12 0.07 0.33 -0.51 4.44 4.22 1dr9A1 PRO 74 HB2 -0.97 0.00 0.00 -0.04 2.28 1.27 1dr9A1 PRO 74 HB3 -0.40 0.05 0.04 -0.04 2.02 1.66 1dr9A1 PRO 74 HG2 -0.92 -0.00 0.06 -0.04 2.03 1.13 1dr9A1 PRO 74 HG3 -1.33 0.13 0.04 -0.04 2.03 0.82 1dr9A1 PRO 74 HD2 -0.30 0.23 0.24 -0.04 3.68 3.81 1dr9A1 PRO 74 HD3 -0.27 0.14 0.09 -0.04 3.65 3.56 1dr9A1 SER 75 H -0.18 0.08 -0.53 -0.55 8.46 7.28 1dr9A1 SER 75 HA -0.01 0.14 0.58 -0.75 4.49 4.45 1dr9A1 SER 75 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 1dr9A1 SER 75 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.84 1dr9A1 ASP 76 H -0.03 0.52 -0.15 -0.55 8.40 8.19 1dr9A1 ASP 76 HA 0.11 0.06 0.35 -0.75 4.63 4.40 1dr9A1 ASP 76 HB2 0.01 0.07 0.00 -0.04 2.71 2.75 1dr9A1 ASP 76 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 1dr9A1 GLU 77 H 0.05 0.08 -0.79 -0.55 8.60 7.39 1dr9A1 GLU 77 HA 0.11 0.17 0.37 -0.75 4.29 4.19 1dr9A1 GLU 77 HB2 0.08 -0.11 0.15 -0.04 2.09 2.18 1dr9A1 GLU 77 HB3 0.07 0.10 0.12 -0.04 1.99 2.23 1dr9A1 GLU 77 HG2 0.08 0.00 -0.02 -0.04 2.34 2.36 1dr9A1 GLU 77 HG3 0.09 -0.09 0.04 -0.04 2.34 2.34 1dr9A1 GLY 78 H 0.12 0.38 0.38 -0.55 8.43 8.76 1dr9A1 GLY 78 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1dr9A1 GLY 78 HA3 -0.09 0.23 0.74 -0.51 4.01 4.38 1dr9A1 THR 79 H -0.12 0.16 0.20 -0.55 8.28 7.98 1dr9A1 THR 79 HA 0.07 0.19 1.27 -0.75 4.39 5.17 1dr9A1 THR 79 HB -0.04 -0.08 0.19 -0.04 4.32 4.35 1dr9A1 THR 79 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 1dr9A1 TYR 80 H 0.30 0.81 0.50 -0.55 8.29 9.35 1dr9A1 TYR 80 HA 0.13 0.19 1.03 -0.75 4.56 5.15 1dr9A1 TYR 80 HB2 0.24 0.02 0.10 -0.04 3.06 3.37 1dr9A1 TYR 80 HB3 0.47 -0.02 -0.01 -0.04 2.98 3.38 1dr9A1 TYR 80 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 1dr9A1 TYR 80 HE2 -0.03 0.07 -0.13 -0.04 6.85 6.72 1dr9A1 GLU 81 H 0.22 0.52 0.38 -0.55 8.60 9.17 1dr9A1 GLU 81 HA -0.00 0.22 1.02 -0.75 4.29 4.77 1dr9A1 GLU 81 HB2 -0.09 0.04 0.05 -0.04 2.09 2.05 1dr9A1 GLU 81 HB3 -0.02 -0.00 0.00 -0.04 1.99 1.93 1dr9A1 GLU 81 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1dr9A1 GLU 81 HG3 -0.05 -0.02 0.11 -0.04 2.34 2.34 1dr9A1 CYS 82 H -0.39 0.68 0.26 -0.55 8.50 8.50 1dr9A1 CYS 82 HA -0.83 0.31 1.13 -0.75 4.58 4.44 1dr9A1 CYS 82 HB2 -3.92 -0.01 -0.12 -0.04 2.97 -1.13 1dr9A1 CYS 82 HB3 -0.94 -0.01 0.14 -0.04 2.97 2.11 1dr9A1 VAL 83 H -0.26 0.53 0.28 -0.55 8.24 8.24 1dr9A1 VAL 83 HA -0.21 0.34 1.17 -0.75 4.13 4.68 1dr9A1 VAL 83 HB -0.11 -0.00 0.06 -0.04 2.12 2.02 1dr9A1 VAL 83 HG13 0.02 -0.01 0.13 -0.04 0.97 1.08 1dr9A1 VAL 83 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 1dr9A1 VAL 84 H -0.11 0.55 0.29 -0.55 8.24 8.41 1dr9A1 VAL 84 HA -0.10 0.33 1.12 -0.75 4.13 4.72 1dr9A1 VAL 84 HB 0.04 0.01 -0.10 -0.04 2.12 2.02 1dr9A1 VAL 84 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1dr9A1 VAL 84 HG23 0.10 -0.03 -0.27 -0.04 0.95 0.71 1dr9A1 LEU 85 H -0.08 0.72 0.35 -0.55 8.37 8.81 1dr9A1 LEU 85 HA 0.01 -0.03 1.13 -0.75 4.35 4.70 1dr9A1 LEU 85 HB2 -0.08 -0.03 0.00 -0.04 1.64 1.49 1dr9A1 LEU 85 HB3 0.08 0.05 -0.40 -0.04 1.64 1.33 1dr9A1 LEU 85 HG -0.03 -0.03 -0.21 -0.04 1.64 1.33 1dr9A1 LEU 85 HD13 -0.21 -0.06 -0.29 -0.04 0.93 0.33 1dr9A1 LEU 85 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 1dr9A1 LYS 86 H 0.07 0.58 0.34 -0.55 8.42 8.85 1dr9A1 LYS 86 HA 0.15 0.16 0.78 -0.75 4.32 4.66 1dr9A1 LYS 86 HB2 0.07 -0.04 0.04 -0.04 1.87 1.91 1dr9A1 LYS 86 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 1dr9A1 LYS 86 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.41 1dr9A1 LYS 86 HG3 0.07 0.03 -0.20 -0.04 1.46 1.32 1dr9A1 LYS 86 HD2 0.11 0.03 0.02 -0.04 1.69 1.81 1dr9A1 LYS 86 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.68 1dr9A1 LYS 86 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 1dr9A1 LYS 86 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 1dr9A1 TYR 87 H 0.19 0.21 0.14 -0.55 8.29 8.28 1dr9A1 TYR 87 HA -0.28 0.19 0.87 -0.75 4.56 4.59 1dr9A1 TYR 87 HB2 -0.34 0.15 0.14 -0.04 3.06 2.98 1dr9A1 TYR 87 HB3 -0.16 -0.10 0.24 -0.04 2.98 2.92 1dr9A1 TYR 87 HD2 -1.27 -0.04 -0.25 -0.04 7.15 5.55 1dr9A1 TYR 87 HE2 -0.30 -0.38 -0.08 -0.04 6.85 6.05 1dr9A1 GLU 88 H -0.19 0.13 0.22 -0.55 8.60 8.22 1dr9A1 GLU 88 HA -0.01 -0.00 0.50 -0.75 4.29 4.02 1dr9A1 GLU 88 HB2 -0.04 0.01 0.08 -0.04 2.09 2.09 1dr9A1 GLU 88 HB3 -0.12 -0.05 0.11 -0.04 1.99 1.88 1dr9A1 GLU 88 HG2 -0.05 0.12 -0.28 -0.04 2.34 2.10 1dr9A1 GLU 88 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1dr9A1 LYS 89 H 0.06 0.12 0.22 -0.55 8.42 8.27 1dr9A1 LYS 89 HA 0.28 -0.04 0.35 -0.75 4.32 4.15 1dr9A1 LYS 89 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 1dr9A1 LYS 89 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 1dr9A1 LYS 89 HG2 0.07 0.05 0.15 -0.04 1.46 1.69 1dr9A1 LYS 89 HG3 0.04 -0.02 0.17 -0.04 1.46 1.61 1dr9A1 LYS 89 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 1dr9A1 LYS 89 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 1dr9A1 LYS 89 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1dr9A1 LYS 89 HE3 0.01 -0.01 0.05 -0.04 2.99 3.01 1dr9A1 ASP 90 H 0.52 0.09 0.08 -0.55 8.40 8.54 1dr9A1 ASP 90 HA 0.09 -0.04 0.36 -0.75 4.63 4.28 1dr9A1 ASP 90 HB2 0.00 -0.09 0.10 -0.04 2.71 2.69 1dr9A1 ASP 90 HB3 -0.04 0.52 0.79 -0.04 2.70 3.92 1dr9A1 ALA 91 H -0.62 0.81 -0.11 -0.55 8.40 7.93 1dr9A1 ALA 91 HA -0.59 0.08 0.46 -0.75 4.34 3.54 1dr9A1 ALA 91 HB3 -0.16 0.01 -0.09 -0.04 1.41 1.13 1dr9A1 PHE 92 H -0.09 0.19 0.07 -0.55 8.34 7.95 1dr9A1 PHE 92 HA -0.24 0.23 0.92 -0.75 4.62 4.77 1dr9A1 PHE 92 HB2 -0.07 -0.02 0.12 -0.04 3.15 3.14 1dr9A1 PHE 92 HB3 -0.06 -0.02 -0.10 -0.04 3.06 2.84 1dr9A1 PHE 92 HD2 0.03 0.00 -0.23 -0.04 7.28 7.04 1dr9A1 PHE 92 HE2 0.18 0.14 -0.09 -0.04 7.38 7.57 1dr9A1 PHE 92 HZ 0.17 0.03 -0.09 -0.04 7.32 7.39 1dr9A1 LYS 93 H -0.06 0.31 0.26 -0.55 8.42 8.38 1dr9A1 LYS 93 HA -0.01 0.10 0.76 -0.75 4.32 4.41 1dr9A1 LYS 93 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.81 1dr9A1 LYS 93 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.84 1dr9A1 LYS 93 HG2 -0.01 0.09 -0.13 -0.04 1.46 1.36 1dr9A1 LYS 93 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 1dr9A1 LYS 93 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1dr9A1 LYS 93 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1dr9A1 LYS 93 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1dr9A1 LYS 93 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1dr9A1 ARG 94 H 0.00 0.16 0.17 -0.55 8.46 8.24 1dr9A1 ARG 94 HA -0.00 -0.07 0.83 -0.75 4.34 4.35 1dr9A1 ARG 94 HB2 -0.05 0.16 0.06 -0.04 1.90 2.04 1dr9A1 ARG 94 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.80 1dr9A1 ARG 94 HG2 -0.02 -0.04 0.15 -0.04 1.67 1.71 1dr9A1 ARG 94 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.53 1dr9A1 ARG 94 HD2 -0.06 0.05 -0.03 -0.04 3.22 3.15 1dr9A1 ARG 94 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1dr9A1 GLU 95 H -0.01 0.26 0.37 -0.55 8.60 8.67 1dr9A1 GLU 95 HA -0.02 0.18 0.85 -0.75 4.29 4.55 1dr9A1 GLU 95 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1dr9A1 GLU 95 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1dr9A1 GLU 95 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.16 1dr9A1 GLU 95 HG3 -0.13 0.02 -0.11 -0.04 2.34 2.08 1dr9A1 HIS 96 H -0.06 0.22 -0.00 -0.55 8.41 8.02 1dr9A1 HIS 96 HA -0.16 0.06 0.36 -0.75 4.63 4.14 1dr9A1 HIS 96 HB2 -0.60 0.24 0.01 -0.04 3.26 2.87 1dr9A1 HIS 96 HB3 -0.47 -0.11 -0.11 -0.04 3.20 2.46 1dr9A1 HIS 96 HD2 -0.12 -0.06 -0.20 -0.04 6.97 6.55 1dr9A1 HIS 96 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.67 1dr9A1 LEU 97 H -1.00 0.25 0.13 -0.55 8.37 7.21 1dr9A1 LEU 97 HA -0.41 0.31 0.84 -0.75 4.35 4.33 1dr9A1 LEU 97 HB2 -0.20 -0.01 -0.19 -0.04 1.64 1.20 1dr9A1 LEU 97 HB3 -0.22 -0.04 0.04 -0.04 1.64 1.39 1dr9A1 LEU 97 HG -0.18 0.08 -0.29 -0.04 1.64 1.21 1dr9A1 LEU 97 HD13 -0.17 0.02 -0.14 -0.04 0.93 0.60 1dr9A1 LEU 97 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1dr9A1 ALA 98 H -0.36 0.50 0.34 -0.55 8.40 8.33 1dr9A1 ALA 98 HA -0.12 0.16 0.89 -0.75 4.34 4.52 1dr9A1 ALA 98 HB3 0.02 0.05 -0.01 -0.04 1.41 1.43 1dr9A1 GLU 99 H 0.01 0.36 0.20 -0.55 8.60 8.63 1dr9A1 GLU 99 HA 0.05 0.17 0.97 -0.75 4.29 4.72 1dr9A1 GLU 99 HB2 -0.03 -0.04 -0.21 -0.04 2.09 1.77 1dr9A1 GLU 99 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1dr9A1 GLU 99 HG2 0.05 0.07 -0.10 -0.04 2.34 2.32 1dr9A1 GLU 99 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1dr9A1 VAL 100 H 0.19 0.82 0.41 -0.55 8.24 9.11 1dr9A1 VAL 100 HA 0.12 0.30 0.90 -0.75 4.13 4.70 1dr9A1 VAL 100 HB 0.15 0.14 -0.13 -0.04 2.12 2.24 1dr9A1 VAL 100 HG13 0.25 -0.06 -0.11 -0.04 0.97 1.02 1dr9A1 VAL 100 HG23 0.09 -0.01 -0.28 -0.04 0.95 0.71 1dr9A1 THR 101 H 0.14 0.73 0.41 -0.55 8.28 9.02 1dr9A1 THR 101 HA 0.17 0.14 1.23 -0.75 4.39 5.16 1dr9A1 THR 101 HB 0.11 -0.03 0.00 -0.04 4.32 4.36 1dr9A1 THR 101 HG23 0.09 0.05 -0.02 -0.04 1.22 1.30 1dr9A1 LEU 102 H 0.21 1.00 0.46 -0.55 8.37 9.49 1dr9A1 LEU 102 HA 0.04 0.18 1.13 -0.75 4.35 4.94 1dr9A1 LEU 102 HB2 0.10 -0.05 -0.07 -0.04 1.64 1.57 1dr9A1 LEU 102 HB3 0.25 0.11 0.11 -0.04 1.64 2.08 1dr9A1 LEU 102 HG 0.04 0.01 -0.51 -0.04 1.64 1.14 1dr9A1 LEU 102 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1dr9A1 LEU 102 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 1dr9A1 SER 103 H -0.03 0.92 0.49 -0.55 8.46 9.30 1dr9A1 SER 103 HA 0.12 0.11 0.89 -0.75 4.49 4.86 1dr9A1 SER 103 HB2 0.11 0.10 0.20 -0.04 3.95 4.32 1dr9A1 SER 103 HB3 0.14 -0.04 -0.03 -0.04 3.93 3.95 1dr9A1 VAL 104 H 0.08 0.21 0.10 -0.55 8.24 8.08 1dr9A1 VAL 104 HA 0.02 0.25 0.92 -0.75 4.13 4.56 1dr9A1 VAL 104 HB 0.03 0.03 0.06 -0.04 2.12 2.20 1dr9A1 VAL 104 HG13 -0.03 -0.01 -0.54 -0.04 0.97 0.36 1dr9A1 VAL 104 HG23 0.01 0.02 -0.41 -0.04 0.95 0.53 1dr9A1 LYS 105 H 0.03 0.55 0.17 -0.55 8.42 8.61 1dr9A1 LYS 105 HA 0.08 0.06 0.60 -0.75 4.32 4.30 1dr9A1 LYS 105 HB2 0.03 0.01 0.07 -0.04 1.87 1.93 1dr9A1 LYS 105 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 1dr9A1 LYS 105 HG2 0.05 -0.02 -0.09 -0.04 1.46 1.35 1dr9A1 LYS 105 HG3 0.04 0.01 -0.08 -0.04 1.46 1.38 1dr9A1 LYS 105 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 1dr9A1 LYS 105 HD3 0.08 -0.00 -0.06 -0.04 1.68 1.65 1dr9A1 LYS 105 HE2 0.06 0.01 -0.03 -0.04 2.99 2.98 1dr9A1 LYS 105 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 1dr9A1 ALA 106 H 0.09 0.15 0.10 -0.55 8.40 8.20 1dr9A1 ALA 106 HA -0.04 0.17 0.81 -0.75 4.34 4.52 1dr9A1 ALA 106 HB3 0.06 0.04 0.01 -0.04 1.41 1.47 1dr9A1 ASP 107 H 0.00 0.04 -0.01 -0.55 8.40 7.88 1dr9A1 ASP 107 HA 0.09 0.06 0.41 -0.75 4.63 4.43 1dr9A1 ASP 107 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 1dr9A1 ASP 107 HB3 0.10 0.09 -0.04 -0.04 2.70 2.82 1dr9A1 PHE 108 H 0.03 0.09 0.10 -0.55 8.34 8.01 1dr9A1 PHE 108 HA -0.15 0.19 0.55 -0.75 4.62 4.45 1dr9A1 PHE 108 HB2 -0.32 -0.07 0.05 -0.04 3.15 2.78 1dr9A1 PHE 108 HB3 -0.11 0.11 -0.12 -0.04 3.06 2.90 1dr9A1 PHE 108 HD2 -1.36 0.01 -0.17 -0.04 7.28 5.73 1dr9A1 PHE 108 HE2 -0.20 0.13 -0.23 -0.04 7.38 7.04 1dr9A1 PHE 108 HZ -0.02 0.04 -0.23 -0.04 7.32 7.06 1dr9A1 PRO 109 HA 0.05 0.00 0.44 -0.51 4.44 4.43 1dr9A1 PRO 109 HB2 0.04 0.08 0.02 -0.04 2.28 2.39 1dr9A1 PRO 109 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1dr9A1 PRO 109 HG2 0.08 -0.11 0.06 -0.04 2.03 2.02 1dr9A1 PRO 109 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 1dr9A1 PRO 109 HD2 0.09 -0.05 0.12 -0.04 3.68 3.80 1dr9A1 PRO 109 HD3 -0.04 0.24 0.12 -0.04 3.65 3.93 1dr9A1 THR 110 H 0.05 0.04 0.16 -0.55 8.28 7.98 1dr9A1 THR 110 HA 0.06 0.03 0.43 -0.75 4.39 4.15 1dr9A1 THR 110 HB 0.05 -0.05 0.20 -0.04 4.32 4.48 1dr9A1 THR 110 HG23 0.04 -0.03 0.11 -0.04 1.22 1.31 1dr9A1 PRO 111 HA 0.02 0.14 0.48 -0.51 4.44 4.58 1dr9A1 PRO 111 HB2 -0.05 -0.04 -0.20 -0.04 2.28 1.95 1dr9A1 PRO 111 HB3 -0.05 -0.02 -0.16 -0.04 2.02 1.74 1dr9A1 PRO 111 HG2 -0.02 -0.03 -0.24 -0.04 2.03 1.70 1dr9A1 PRO 111 HG3 -0.08 0.05 -0.17 -0.04 2.03 1.79 1dr9A1 PRO 111 HD2 0.02 0.10 0.07 -0.04 3.68 3.83 1dr9A1 PRO 111 HD3 0.01 0.13 0.01 -0.04 3.65 3.77 1dr9A1 SER 112 H 0.03 0.49 0.36 -0.55 8.46 8.80 1dr9A1 SER 112 HA 0.06 0.14 0.93 -0.75 4.49 4.87 1dr9A1 SER 112 HB2 0.07 -0.01 0.06 -0.04 3.95 4.03 1dr9A1 SER 112 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 1dr9A1 ILE 113 H 0.11 0.16 0.17 -0.55 8.25 8.15 1dr9A1 ILE 113 HA 0.10 0.46 1.12 -0.75 4.18 5.11 1dr9A1 ILE 113 HB 0.23 0.01 0.05 -0.04 1.89 2.14 1dr9A1 ILE 113 HG12 0.10 0.00 -0.27 -0.04 1.49 1.28 1dr9A1 ILE 113 HG13 0.09 -0.02 -0.31 -0.04 1.21 0.93 1dr9A1 ILE 113 HG23 0.09 -0.03 -0.30 -0.04 0.93 0.64 1dr9A1 ILE 113 HD13 0.20 0.03 -0.34 -0.04 0.88 0.73 1dr9A1 SER 114 H 0.09 0.45 0.38 -0.55 8.46 8.83 1dr9A1 SER 114 HA 0.16 0.18 0.98 -0.75 4.49 5.06 1dr9A1 SER 114 HB2 0.20 -0.07 0.13 -0.04 3.95 4.17 1dr9A1 SER 114 HB3 0.28 0.02 0.04 -0.04 3.93 4.23 1dr9A1 ASP 115 H 0.20 0.24 0.22 -0.55 8.40 8.51 1dr9A1 ASP 115 HA -0.25 0.45 1.14 -0.75 4.63 5.22 1dr9A1 ASP 115 HB2 0.09 -0.01 -0.03 -0.04 2.71 2.72 1dr9A1 ASP 115 HB3 -0.24 -0.01 -0.16 -0.04 2.70 2.26 1dr9A1 PHE 116 H -0.44 0.56 0.34 -0.55 8.34 8.25 1dr9A1 PHE 116 HA 0.03 0.03 0.54 -0.75 4.62 4.47 1dr9A1 PHE 116 HB2 -0.00 0.04 0.09 -0.04 3.15 3.23 1dr9A1 PHE 116 HB3 0.02 0.15 0.00 -0.04 3.06 3.20 1dr9A1 PHE 116 HD2 -0.02 0.09 -0.39 -0.04 7.28 6.92 1dr9A1 PHE 116 HE2 -0.03 -0.02 -0.15 -0.04 7.38 7.14 1dr9A1 PHE 116 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.09 1dr9A1 GLU 117 H 0.14 0.12 0.18 -0.55 8.60 8.49 1dr9A1 GLU 117 HA -0.10 0.10 0.72 -0.75 4.29 4.25 1dr9A1 GLU 117 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 1dr9A1 GLU 117 HB3 -0.01 0.14 0.08 -0.04 1.99 2.16 1dr9A1 GLU 117 HG2 -0.06 0.04 -0.01 -0.04 2.34 2.28 1dr9A1 GLU 117 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 1dr9A1 ILE 118 H -0.08 0.41 0.32 -0.55 8.25 8.35 1dr9A1 ILE 118 HA 0.05 0.18 0.77 -0.75 4.18 4.43 1dr9A1 ILE 118 HB -0.03 0.03 0.02 -0.04 1.89 1.88 1dr9A1 ILE 118 HG12 -0.15 0.17 0.01 -0.04 1.49 1.48 1dr9A1 ILE 118 HG13 -0.09 -0.05 -0.24 -0.04 1.21 0.78 1dr9A1 ILE 118 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1dr9A1 ILE 118 HD13 -0.14 -0.02 -0.16 -0.04 0.88 0.52 1dr9A1 PRO 119 HA -0.02 0.08 0.54 -0.51 4.44 4.53 1dr9A1 PRO 119 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1dr9A1 PRO 119 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1dr9A1 PRO 119 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 1dr9A1 PRO 119 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1dr9A1 PRO 119 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 1dr9A1 PRO 119 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 1dr9A1 THR 120 H -0.04 0.55 -0.02 -0.55 8.28 8.22 1dr9A1 THR 120 HA -0.04 0.05 0.52 -0.75 4.39 4.16 1dr9A1 THR 120 HB -0.09 -0.04 -0.09 -0.04 4.32 4.06 1dr9A1 THR 120 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.02 1dr9A1 SER 121 H -0.03 0.14 0.10 -0.55 8.46 8.13 1dr9A1 SER 121 HA -0.03 0.01 0.42 -0.75 4.49 4.14 1dr9A1 SER 121 HB2 -0.02 0.03 0.03 -0.04 3.95 3.95 1dr9A1 SER 121 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 1dr9A1 ASN 122 H -0.05 0.15 0.20 -0.55 8.53 8.29 1dr9A1 ASN 122 HA -0.06 0.03 0.41 -0.75 4.76 4.39 1dr9A1 ASN 122 HB2 -0.05 0.46 0.13 -0.04 2.88 3.37 1dr9A1 ASN 122 HB3 -0.06 -0.23 0.16 -0.04 2.79 2.63 1dr9A1 ASN 122 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1dr9A1 ASN 122 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.68 1dr9A1 ILE 123 H -0.14 0.46 -0.48 -0.55 8.25 7.54 1dr9A1 ILE 123 HA -0.38 0.25 0.79 -0.75 4.18 4.08 1dr9A1 ILE 123 HB -0.17 0.01 0.04 -0.04 1.89 1.73 1dr9A1 ILE 123 HG12 -0.12 0.13 -0.16 -0.04 1.49 1.31 1dr9A1 ILE 123 HG13 -0.12 -0.02 -0.10 -0.04 1.21 0.92 1dr9A1 ILE 123 HG23 -0.26 -0.02 -0.20 -0.04 0.93 0.42 1dr9A1 ILE 123 HD13 -0.15 -0.04 -0.24 -0.04 0.88 0.41 1dr9A1 ARG 124 H -0.94 0.57 0.42 -0.55 8.46 7.96 1dr9A1 ARG 124 HA -0.41 0.11 0.86 -0.75 4.34 4.15 1dr9A1 ARG 124 HB2 -0.82 0.00 -0.06 -0.04 1.90 0.98 1dr9A1 ARG 124 HB3 -1.96 0.00 0.03 -0.04 1.80 -0.17 1dr9A1 ARG 124 HG2 -0.25 0.03 -0.25 -0.04 1.67 1.17 1dr9A1 ARG 124 HG3 -0.26 -0.06 -0.18 -0.04 1.67 1.13 1dr9A1 ARG 124 HD2 -0.64 0.02 -0.11 -0.04 3.22 2.45 1dr9A1 ARG 124 HD3 0.21 -0.01 -0.14 -0.04 3.22 3.24 1dr9A1 ARG 125 H -0.46 0.70 0.31 -0.55 8.46 8.47 1dr9A1 ARG 125 HA -0.39 0.32 1.20 -0.75 4.34 4.72 1dr9A1 ARG 125 HB2 -0.34 -0.06 -0.09 -0.04 1.90 1.37 1dr9A1 ARG 125 HB3 -0.74 0.10 0.09 -0.04 1.80 1.22 1dr9A1 ARG 125 HG2 -0.60 -0.02 -0.33 -0.04 1.67 0.68 1dr9A1 ARG 125 HG3 -0.37 -0.00 -0.02 -0.04 1.67 1.24 1dr9A1 ARG 125 HD2 -0.09 0.02 -0.12 -0.04 3.22 2.98 1dr9A1 ARG 125 HD3 -0.12 -0.05 -0.12 -0.04 3.22 2.88 1dr9A1 ILE 126 H -0.47 0.63 0.42 -0.55 8.25 8.28 1dr9A1 ILE 126 HA -0.38 0.52 1.32 -0.75 4.18 4.89 1dr9A1 ILE 126 HB -0.26 -0.02 -0.08 -0.04 1.89 1.48 1dr9A1 ILE 126 HG12 -0.68 0.12 0.05 -0.04 1.49 0.93 1dr9A1 ILE 126 HG13 -0.96 -0.08 0.03 -0.04 1.21 0.16 1dr9A1 ILE 126 HG23 -0.88 -0.01 -0.21 -0.04 0.93 -0.21 1dr9A1 ILE 126 HD13 -0.87 -0.01 -0.17 -0.04 0.88 -0.21 1dr9A1 ILE 127 H -0.04 0.46 0.35 -0.55 8.25 8.46 1dr9A1 ILE 127 HA 0.15 0.39 1.22 -0.75 4.18 5.19 1dr9A1 ILE 127 HB 0.12 -0.05 0.11 -0.04 1.89 2.03 1dr9A1 ILE 127 HG12 0.04 0.02 -0.14 -0.04 1.49 1.36 1dr9A1 ILE 127 HG13 -0.07 -0.07 -0.45 -0.04 1.21 0.57 1dr9A1 ILE 127 HG23 0.10 0.01 -0.25 -0.04 0.93 0.74 1dr9A1 ILE 127 HD13 0.20 -0.00 -0.14 -0.04 0.88 0.90 1dr9A1 CYS 128 H 0.31 0.54 0.29 -0.55 8.50 9.09 1dr9A1 CYS 128 HA 0.05 0.27 0.82 -0.75 4.58 4.96 1dr9A1 CYS 128 HB2 -0.16 -0.03 -0.11 -0.04 2.97 2.63 1dr9A1 CYS 128 HB3 -0.33 -0.02 0.10 -0.04 2.97 2.69 1dr9A1 SER 129 H 0.02 0.56 0.31 -0.55 8.46 8.81 1dr9A1 SER 129 HA -0.01 0.24 0.86 -0.75 4.49 4.83 1dr9A1 SER 129 HB2 0.03 0.07 0.15 -0.04 3.95 4.17 1dr9A1 SER 129 HB3 0.04 -0.09 -0.00 -0.04 3.93 3.84 1dr9A1 THR 130 H 0.01 0.60 0.39 -0.55 8.28 8.73 1dr9A1 THR 130 HA 0.06 0.10 0.50 -0.75 4.39 4.29 1dr9A1 THR 130 HB 0.03 0.04 -0.07 -0.04 4.32 4.28 1dr9A1 THR 130 HG23 -0.10 -0.04 -0.21 -0.04 1.22 0.83 1dr9A1 SER 131 H 0.13 0.33 0.22 -0.55 8.46 8.60 1dr9A1 SER 131 HA 0.33 0.07 0.63 -0.75 4.49 4.77 1dr9A1 SER 131 HB2 0.08 0.04 0.23 -0.04 3.95 4.26 1dr9A1 SER 131 HB3 0.10 0.08 0.01 -0.04 3.93 4.08 1dr9A1 GLY 132 H 0.02 0.59 0.34 -0.55 8.43 8.83 1dr9A1 GLY 132 HA2 -0.08 -0.05 0.35 -0.51 4.01 3.72 1dr9A1 GLY 132 HA3 -0.09 0.13 0.78 -0.51 4.01 4.32 1dr9A1 GLY 133 H -0.49 0.05 0.06 -0.55 8.43 7.51 1dr9A1 GLY 133 HA2 -0.79 0.44 0.69 -0.51 4.01 3.84 1dr9A1 GLY 133 HA3 -3.29 -0.06 0.13 -0.51 4.01 0.28 1dr9A1 PHE 134 H -0.41 0.60 0.23 -0.55 8.34 8.21 1dr9A1 PHE 134 HA 0.16 0.04 0.46 -0.75 4.62 4.53 1dr9A1 PHE 134 HB2 -0.00 0.09 -0.17 -0.04 3.15 3.03 1dr9A1 PHE 134 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.98 1dr9A1 PHE 134 HD2 0.20 0.04 -0.02 -0.04 7.28 7.46 1dr9A1 PHE 134 HE2 0.16 0.01 -0.01 -0.04 7.38 7.50 1dr9A1 PHE 134 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 1dr9A1 PRO 135 HA -1.78 0.10 0.29 -0.51 4.44 2.54 1dr9A1 PRO 135 HB2 -0.43 -0.05 0.15 -0.04 2.28 1.92 1dr9A1 PRO 135 HB3 -0.80 0.05 0.11 -0.04 2.02 1.34 1dr9A1 PRO 135 HG2 -0.09 0.03 -0.17 -0.04 2.03 1.76 1dr9A1 PRO 135 HG3 -0.17 -0.01 0.04 -0.04 2.03 1.84 1dr9A1 PRO 135 HD2 0.26 0.13 0.04 -0.04 3.68 4.07 1dr9A1 PRO 135 HD3 -0.06 0.09 0.17 -0.04 3.65 3.81 1dr9A1 GLU 136 H -0.48 0.09 0.09 -0.55 8.60 7.75 1dr9A1 GLU 136 HA -1.66 0.06 0.34 -0.75 4.29 2.28 1dr9A1 GLU 136 HB2 -0.59 -0.03 0.11 -0.04 2.09 1.54 1dr9A1 GLU 136 HB3 -0.30 -0.03 0.09 -0.04 1.99 1.71 1dr9A1 GLU 136 HG2 -0.56 0.19 -0.07 -0.04 2.34 1.87 1dr9A1 GLU 136 HG3 -0.45 -0.05 -0.03 -0.04 2.34 1.77 1dr9A1 PRO 137 HA -0.13 0.25 0.57 -0.51 4.44 4.63 1dr9A1 PRO 137 HB2 -0.48 -0.02 -0.17 -0.04 2.28 1.57 1dr9A1 PRO 137 HB3 -1.02 0.03 -0.10 -0.04 2.02 0.89 1dr9A1 PRO 137 HG2 -0.25 0.02 -0.01 -0.04 2.03 1.75 1dr9A1 PRO 137 HG3 -0.14 -0.04 -0.12 -0.04 2.03 1.69 1dr9A1 PRO 137 HD2 -0.65 0.02 0.16 -0.04 3.68 3.18 1dr9A1 PRO 137 HD3 -0.07 0.23 0.09 -0.04 3.65 3.85 1dr9A1 HIS 138 H -0.05 0.62 0.22 -0.55 8.41 8.65 1dr9A1 HIS 138 HA -0.11 0.11 0.88 -0.75 4.63 4.75 1dr9A1 HIS 138 HB2 -0.10 0.01 0.16 -0.04 3.26 3.29 1dr9A1 HIS 138 HB3 -0.08 -0.01 0.00 -0.04 3.20 3.06 1dr9A1 HIS 138 HD2 -0.06 -0.03 -0.01 -0.04 6.97 6.83 1dr9A1 HIS 138 HE1 -0.13 -0.04 -0.11 -0.04 7.75 7.42 1dr9A1 LEU 139 H -0.11 0.17 0.08 -0.55 8.37 7.97 1dr9A1 LEU 139 HA -0.18 0.34 0.98 -0.75 4.35 4.74 1dr9A1 LEU 139 HB2 -0.19 -0.04 -0.08 -0.04 1.64 1.29 1dr9A1 LEU 139 HB3 -0.13 -0.02 0.04 -0.04 1.64 1.48 1dr9A1 LEU 139 HG -0.42 0.07 -0.10 -0.04 1.64 1.15 1dr9A1 LEU 139 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.52 1dr9A1 LEU 139 HD23 -0.55 -0.01 -0.30 -0.04 0.89 -0.01 1dr9A1 SER 140 H -0.26 0.65 0.36 -0.55 8.46 8.66 1dr9A1 SER 140 HA -0.03 0.10 0.75 -0.75 4.49 4.56 1dr9A1 SER 140 HB2 0.01 0.02 -0.01 -0.04 3.95 3.94 1dr9A1 SER 140 HB3 -0.02 0.06 -0.18 -0.04 3.93 3.75 1dr9A1 TRP 141 H 0.25 0.25 0.15 -0.55 7.97 8.07 1dr9A1 TRP 141 HA 0.00 0.24 0.97 -0.75 4.62 5.08 1dr9A1 TRP 141 HB2 -0.04 0.03 0.01 -0.04 3.23 3.20 1dr9A1 TRP 141 HB3 -0.04 0.01 -0.03 -0.04 3.23 3.13 1dr9A1 TRP 141 HD1 -0.06 0.02 -0.14 -0.04 7.22 7.00 1dr9A1 TRP 141 HE1 -0.08 -0.01 -0.21 -0.04 10.20 9.86 1dr9A1 TRP 141 HE3 -0.11 0.01 -0.15 -0.04 7.59 7.30 1dr9A1 TRP 141 HZ2 -0.11 0.19 -0.18 -0.04 7.44 7.30 1dr9A1 TRP 141 HZ3 -0.17 -0.02 -0.24 -0.04 7.13 6.66 1dr9A1 TRP 141 HH2 -0.16 -0.05 -0.31 -0.04 7.19 6.63 1dr9A1 LEU 142 H 0.26 0.52 0.42 -0.55 8.37 9.03 1dr9A1 LEU 142 HA 0.15 0.44 1.15 -0.75 4.35 5.33 1dr9A1 LEU 142 HB2 0.10 -0.05 0.17 -0.04 1.64 1.82 1dr9A1 LEU 142 HB3 0.08 -0.14 -0.00 -0.04 1.64 1.53 1dr9A1 LEU 142 HG 0.04 0.04 -0.36 -0.04 1.64 1.32 1dr9A1 LEU 142 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1dr9A1 LEU 142 HD23 0.05 0.03 -0.28 -0.04 0.89 0.65 1dr9A1 GLU 143 H 0.11 0.65 0.22 -0.55 8.60 9.04 1dr9A1 GLU 143 HA 0.04 0.17 0.74 -0.75 4.29 4.49 1dr9A1 GLU 143 HB2 0.21 0.04 -0.05 -0.04 2.09 2.24 1dr9A1 GLU 143 HB3 0.13 0.02 0.07 -0.04 1.99 2.17 1dr9A1 GLU 143 HG2 0.06 0.01 -0.08 -0.04 2.34 2.29 1dr9A1 GLU 143 HG3 -0.01 0.00 -0.11 -0.04 2.34 2.18 1dr9A1 ASN 144 H 0.01 0.22 0.13 -0.55 8.53 8.35 1dr9A1 ASN 144 HA 0.01 0.04 0.34 -0.75 4.76 4.40 1dr9A1 ASN 144 HB2 0.01 -0.03 -0.07 -0.04 2.88 2.75 1dr9A1 ASN 144 HB3 0.03 0.27 0.13 -0.04 2.79 3.17 1dr9A1 ASN 144 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1dr9A1 ASN 144 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 1dr9A1 GLY 145 H 0.03 0.05 -0.06 -0.55 8.43 7.90 1dr9A1 GLY 145 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 1dr9A1 GLY 145 HA3 0.02 0.07 0.33 -0.51 4.01 3.91 1dr9A1 GLU 146 H 0.05 -0.07 -0.56 -0.55 8.60 7.48 1dr9A1 GLU 146 HA 0.04 0.14 0.80 -0.75 4.29 4.51 1dr9A1 GLU 146 HB2 0.04 0.26 -0.04 -0.04 2.09 2.31 1dr9A1 GLU 146 HB3 0.06 -0.08 -0.06 -0.04 1.99 1.87 1dr9A1 GLU 146 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1dr9A1 GLU 146 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1dr9A1 GLU 147 H 0.04 0.17 0.10 -0.55 8.60 8.36 1dr9A1 GLU 147 HA 0.09 0.32 0.90 -0.75 4.29 4.85 1dr9A1 GLU 147 HB2 0.04 -0.04 0.19 -0.04 2.09 2.24 1dr9A1 GLU 147 HB3 0.06 0.08 0.04 -0.04 1.99 2.13 1dr9A1 GLU 147 HG2 0.04 0.02 -0.11 -0.04 2.34 2.25 1dr9A1 GLU 147 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 1dr9A1 LEU 148 H 0.15 0.38 0.20 -0.55 8.37 8.56 1dr9A1 LEU 148 HA 0.06 0.05 0.46 -0.75 4.35 4.16 1dr9A1 LEU 148 HB2 0.09 -0.04 -0.08 -0.04 1.64 1.58 1dr9A1 LEU 148 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 1dr9A1 LEU 148 HG 0.17 0.05 -0.13 -0.04 1.64 1.70 1dr9A1 LEU 148 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.96 1dr9A1 LEU 148 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1dr9A1 ASN 149 H 0.00 0.09 0.18 -0.55 8.53 8.25 1dr9A1 ASN 149 HA 0.05 0.12 0.67 -0.75 4.76 4.84 1dr9A1 ASN 149 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.88 1dr9A1 ASN 149 HB3 -0.00 0.09 -0.01 -0.04 2.79 2.83 1dr9A1 ASN 149 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 1dr9A1 ASN 149 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 1dr9A1 ALA 150 H 0.07 0.15 0.17 -0.55 8.40 8.23 1dr9A1 ALA 150 HA -0.10 0.09 0.69 -0.75 4.34 4.26 1dr9A1 ALA 150 HB3 0.21 0.01 0.01 -0.04 1.41 1.60 1dr9A1 ILE 151 H -0.16 0.40 0.37 -0.55 8.25 8.31 1dr9A1 ILE 151 HA -0.07 0.07 0.48 -0.75 4.18 3.90 1dr9A1 ILE 151 HB -0.12 0.00 -0.02 -0.04 1.89 1.70 1dr9A1 ILE 151 HG12 -0.27 0.03 0.22 -0.04 1.49 1.43 1dr9A1 ILE 151 HG13 -0.20 -0.06 -0.05 -0.04 1.21 0.86 1dr9A1 ILE 151 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1dr9A1 ILE 151 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 1dr9A1 ASN 152 H -0.01 0.27 0.18 -0.55 8.53 8.43 1dr9A1 ASN 152 HA 0.01 0.16 0.67 -0.75 4.76 4.85 1dr9A1 ASN 152 HB2 -0.01 0.07 -0.20 -0.04 2.88 2.70 1dr9A1 ASN 152 HB3 0.01 -0.10 0.05 -0.04 2.79 2.71 1dr9A1 ASN 152 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 1dr9A1 ASN 152 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1dr9A1 THR 153 H 0.02 0.23 0.08 -0.55 8.28 8.06 1dr9A1 THR 153 HA 0.05 0.32 0.96 -0.75 4.39 4.97 1dr9A1 THR 153 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1dr9A1 THR 153 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 1dr9A1 THR 154 H 0.03 0.53 0.31 -0.55 8.28 8.60 1dr9A1 THR 154 HA 0.01 0.13 0.81 -0.75 4.39 4.59 1dr9A1 THR 154 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 1dr9A1 THR 154 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1dr9A1 VAL 155 H 0.02 0.22 0.17 -0.55 8.24 8.11 1dr9A1 VAL 155 HA 0.05 0.31 0.86 -0.75 4.13 4.60 1dr9A1 VAL 155 HB -0.02 -0.02 0.05 -0.04 2.12 2.08 1dr9A1 VAL 155 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1dr9A1 VAL 155 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.77 1dr9A1 SER 156 H 0.11 0.41 0.32 -0.55 8.46 8.75 1dr9A1 SER 156 HA 0.07 0.22 0.97 -0.75 4.49 4.99 1dr9A1 SER 156 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1dr9A1 SER 156 HB3 0.03 0.00 -0.11 -0.04 3.93 3.81 1dr9A1 GLN 157 H -0.06 0.20 0.15 -0.55 8.47 8.21 1dr9A1 GLN 157 HA -0.36 0.33 1.02 -0.75 4.36 4.60 1dr9A1 GLN 157 HB2 -1.02 -0.03 -0.18 -0.04 2.15 0.87 1dr9A1 GLN 157 HB3 -0.24 -0.03 -0.00 -0.04 2.02 1.70 1dr9A1 GLN 157 HG2 -0.27 0.07 -0.51 -0.04 2.40 1.65 1dr9A1 GLN 157 HG3 -0.70 0.04 -0.50 -0.04 2.39 1.19 1dr9A1 GLN 157 HE21 0.21 -0.09 -0.02 -0.04 6.97 7.03 1dr9A1 GLN 157 HE22 -0.04 0.37 -0.06 -0.04 7.69 7.92 1dr9A1 ASP 158 H -0.16 0.85 0.24 -0.55 8.40 8.78 1dr9A1 ASP 158 HA -0.07 0.13 0.53 -0.75 4.63 4.46 1dr9A1 ASP 158 HB2 -0.06 0.16 0.15 -0.04 2.71 2.92 1dr9A1 ASP 158 HB3 -0.08 -0.28 0.17 -0.04 2.70 2.47 1dr9A1 PRO 159 HA -0.06 0.12 0.40 -0.51 4.44 4.39 1dr9A1 PRO 159 HB2 -0.04 0.00 0.03 -0.04 2.28 2.24 1dr9A1 PRO 159 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1dr9A1 PRO 159 HG2 -0.03 0.02 0.11 -0.04 2.03 2.10 1dr9A1 PRO 159 HG3 -0.04 0.11 0.14 -0.04 2.03 2.20 1dr9A1 PRO 159 HD2 -0.04 -0.00 0.24 -0.04 3.68 3.84 1dr9A1 PRO 159 HD3 -0.05 0.23 0.36 -0.04 3.65 4.15 1dr9A1 GLU 160 H -0.05 0.01 -0.18 -0.55 8.60 7.84 1dr9A1 GLU 160 HA -0.05 0.17 0.51 -0.75 4.29 4.17 1dr9A1 GLU 160 HB2 -0.04 -0.09 0.15 -0.04 2.09 2.06 1dr9A1 GLU 160 HB3 -0.04 0.07 0.03 -0.04 1.99 2.01 1dr9A1 GLU 160 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1dr9A1 GLU 160 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1dr9A1 THR 161 H -0.06 0.00 0.03 -0.55 8.28 7.70 1dr9A1 THR 161 HA -0.07 0.19 0.41 -0.75 4.39 4.15 1dr9A1 THR 161 HB -0.07 0.08 0.08 -0.04 4.32 4.37 1dr9A1 THR 161 HG23 -0.05 0.00 0.05 -0.04 1.22 1.19 1dr9A1 GLU 162 H -0.10 0.24 -0.49 -0.55 8.60 7.71 1dr9A1 GLU 162 HA -0.14 0.14 0.23 -0.75 4.29 3.76 1dr9A1 GLU 162 HB2 -0.13 0.08 -0.19 -0.04 2.09 1.81 1dr9A1 GLU 162 HB3 -0.19 0.30 0.23 -0.04 1.99 2.29 1dr9A1 GLU 162 HG2 -0.40 -0.05 0.16 -0.04 2.34 2.01 1dr9A1 GLU 162 HG3 -0.15 -0.01 0.10 -0.04 2.34 2.24 1dr9A1 LEU 163 H -0.11 -0.11 -0.29 -0.55 8.37 7.31 1dr9A1 LEU 163 HA 0.02 0.30 0.82 -0.75 4.35 4.74 1dr9A1 LEU 163 HB2 -0.06 -0.13 -0.02 -0.04 1.64 1.39 1dr9A1 LEU 163 HB3 -0.06 -0.00 -0.02 -0.04 1.64 1.53 1dr9A1 LEU 163 HG -0.10 0.15 -0.34 -0.04 1.64 1.31 1dr9A1 LEU 163 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.77 1dr9A1 LEU 163 HD23 -0.10 0.04 -0.24 -0.04 0.89 0.56 1dr9A1 TYR 164 H 0.23 0.64 0.30 -0.55 8.29 8.91 1dr9A1 TYR 164 HA 0.08 0.33 1.03 -0.75 4.56 5.25 1dr9A1 TYR 164 HB2 0.35 0.11 0.00 -0.04 3.06 3.47 1dr9A1 TYR 164 HB3 0.18 -0.04 0.01 -0.04 2.98 3.08 1dr9A1 TYR 164 HD2 0.17 0.08 -0.14 -0.04 7.15 7.23 1dr9A1 TYR 164 HE2 0.16 -0.00 -0.11 -0.04 6.85 6.86 1dr9A1 ALA 165 H 0.24 0.39 0.31 -0.55 8.40 8.80 1dr9A1 ALA 165 HA 0.19 0.15 0.99 -0.75 4.34 4.91 1dr9A1 ALA 165 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1dr9A1 VAL 166 H 0.05 0.51 0.35 -0.55 8.24 8.60 1dr9A1 VAL 166 HA -0.00 0.33 1.19 -0.75 4.13 4.90 1dr9A1 VAL 166 HB -0.12 -0.05 -0.05 -0.04 2.12 1.86 1dr9A1 VAL 166 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.77 1dr9A1 VAL 166 HG23 -0.21 -0.00 -0.11 -0.04 0.95 0.59 1dr9A1 SER 167 H -0.00 0.52 0.28 -0.55 8.46 8.71 1dr9A1 SER 167 HA 0.02 0.28 0.85 -0.75 4.49 4.88 1dr9A1 SER 167 HB2 0.03 0.04 -0.28 -0.04 3.95 3.71 1dr9A1 SER 167 HB3 0.04 -0.09 0.04 -0.04 3.93 3.88 1dr9A1 SER 168 H 0.09 0.58 0.33 -0.55 8.46 8.92 1dr9A1 SER 168 HA 0.11 0.33 1.16 -0.75 4.49 5.34 1dr9A1 SER 168 HB2 0.10 -0.03 0.02 -0.04 3.95 4.00 1dr9A1 SER 168 HB3 0.15 -0.04 0.07 -0.04 3.93 4.07 1dr9A1 LYS 169 H 0.09 0.48 0.42 -0.55 8.42 8.84 1dr9A1 LYS 169 HA -0.02 0.37 1.06 -0.75 4.32 4.97 1dr9A1 LYS 169 HB2 -0.07 -0.11 0.05 -0.04 1.87 1.69 1dr9A1 LYS 169 HB3 -0.11 0.03 0.02 -0.04 1.79 1.68 1dr9A1 LYS 169 HG2 0.03 0.04 -0.16 -0.04 1.46 1.33 1dr9A1 LYS 169 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.34 1dr9A1 LYS 169 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1dr9A1 LYS 169 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.54 1dr9A1 LYS 169 HE2 0.07 0.02 -0.10 -0.04 2.99 2.93 1dr9A1 LYS 169 HE3 0.05 0.00 -0.12 -0.04 2.99 2.88 1dr9A1 LEU 170 H -0.46 0.50 0.38 -0.55 8.37 8.25 1dr9A1 LEU 170 HA -0.53 0.02 0.89 -0.75 4.35 3.97 1dr9A1 LEU 170 HB2 -2.13 0.02 -0.13 -0.04 1.64 -0.65 1dr9A1 LEU 170 HB3 -1.85 -0.00 0.02 -0.04 1.64 -0.24 1dr9A1 LEU 170 HG -0.73 0.18 -0.23 -0.04 1.64 0.81 1dr9A1 LEU 170 HD13 -0.58 -0.04 0.09 -0.04 0.93 0.36 1dr9A1 LEU 170 HD23 -1.22 -0.03 -0.13 -0.04 0.89 -0.53 1dr9A1 ASP 171 H -0.35 0.18 0.22 -0.55 8.40 7.89 1dr9A1 ASP 171 HA -0.30 0.38 1.12 -0.75 4.63 5.08 1dr9A1 ASP 171 HB2 -0.20 -0.02 0.06 -0.04 2.71 2.50 1dr9A1 ASP 171 HB3 -0.24 0.01 -0.01 -0.04 2.70 2.42 1dr9A1 PHE 172 H -0.47 0.51 0.35 -0.55 8.34 8.17 1dr9A1 PHE 172 HA -0.24 0.08 0.55 -0.75 4.62 4.27 1dr9A1 PHE 172 HB2 -0.42 0.01 0.03 -0.04 3.15 2.73 1dr9A1 PHE 172 HB3 -0.43 0.07 -0.15 -0.04 3.06 2.51 1dr9A1 PHE 172 HD2 -0.37 0.06 -0.27 -0.04 7.28 6.66 1dr9A1 PHE 172 HE2 -0.95 0.01 -0.28 -0.04 7.38 6.13 1dr9A1 PHE 172 HZ -0.33 -0.00 -0.18 -0.04 7.32 6.77 1dr9A1 ASN 173 H 0.05 0.16 0.12 -0.55 8.53 8.31 1dr9A1 ASN 173 HA -0.19 0.14 0.57 -0.75 4.76 4.53 1dr9A1 ASN 173 HB2 0.00 0.03 0.08 -0.04 2.88 2.96 1dr9A1 ASN 173 HB3 0.13 -0.01 0.15 -0.04 2.79 3.01 1dr9A1 ASN 173 HD21 -0.01 0.03 0.00 -0.04 7.03 7.00 1dr9A1 ASN 173 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.69 1dr9A1 MET 174 H -0.26 0.96 0.39 -0.55 8.47 9.01 1dr9A1 MET 174 HA -0.36 0.11 0.38 -0.75 4.52 3.89 1dr9A1 MET 174 HB2 -0.04 -0.09 0.16 -0.04 2.15 2.15 1dr9A1 MET 174 HB3 0.33 -0.00 0.07 -0.04 2.03 2.38 1dr9A1 MET 174 HG2 -1.33 -0.05 -0.01 -0.04 2.63 1.21 1dr9A1 MET 174 HG3 -0.68 0.20 0.12 -0.04 2.56 2.16 1dr9A1 MET 174 HE3 -0.18 -0.07 -0.45 -0.04 2.10 1.37 1dr9A1 THR 175 H 0.08 -0.02 -0.33 -0.55 8.28 7.46 1dr9A1 THR 175 HA 0.15 0.05 0.33 -0.75 4.39 4.17 1dr9A1 THR 175 HB 0.07 0.00 0.01 -0.04 4.32 4.36 1dr9A1 THR 175 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1dr9A1 THR 176 H 0.17 0.18 -0.24 -0.55 8.28 7.84 1dr9A1 THR 176 HA 0.05 0.15 0.94 -0.75 4.39 4.78 1dr9A1 THR 176 HB -0.11 -0.02 0.15 -0.04 4.32 4.30 1dr9A1 THR 176 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.13 1dr9A1 ASN 177 H -0.06 0.05 0.19 -0.55 8.53 8.17 1dr9A1 ASN 177 HA 0.11 0.16 0.66 -0.75 4.76 4.94 1dr9A1 ASN 177 HB2 -0.06 -0.04 0.18 -0.04 2.88 2.91 1dr9A1 ASN 177 HB3 -0.04 0.07 0.09 -0.04 2.79 2.87 1dr9A1 ASN 177 HD21 -0.04 -0.02 0.07 -0.04 7.03 7.00 1dr9A1 ASN 177 HD22 -0.03 0.02 0.10 -0.04 7.74 7.79 1dr9A1 HIS 178 H 0.25 0.85 0.47 -0.55 8.41 9.43 1dr9A1 HIS 178 HA -0.14 0.14 0.82 -0.75 4.63 4.70 1dr9A1 HIS 178 HB2 0.20 -0.01 -0.01 -0.04 3.26 3.40 1dr9A1 HIS 178 HB3 -0.94 -0.06 -0.01 -0.04 3.20 2.15 1dr9A1 HIS 178 HD2 0.48 0.07 -0.20 -0.04 6.97 7.27 1dr9A1 HIS 178 HE1 0.11 -0.06 -0.01 -0.04 7.75 7.75 1dr9A1 SER 179 H -0.40 0.17 0.06 -0.55 8.46 7.74 1dr9A1 SER 179 HA -0.04 0.31 0.89 -0.75 4.49 4.88 1dr9A1 SER 179 HB2 -0.05 0.03 -0.14 -0.04 3.95 3.75 1dr9A1 SER 179 HB3 -0.07 -0.06 0.16 -0.04 3.93 3.91 1dr9A1 PHE 180 H 0.15 0.41 0.23 -0.55 8.34 8.58 1dr9A1 PHE 180 HA 0.11 0.34 1.10 -0.75 4.62 5.42 1dr9A1 PHE 180 HB2 0.23 -0.05 -0.05 -0.04 3.15 3.24 1dr9A1 PHE 180 HB3 0.25 0.05 0.09 -0.04 3.06 3.42 1dr9A1 PHE 180 HD2 0.01 0.07 -0.08 -0.04 7.28 7.24 1dr9A1 PHE 180 HE2 -0.71 0.02 -0.12 -0.04 7.38 6.53 1dr9A1 PHE 180 HZ -1.01 0.00 -0.10 -0.04 7.32 6.18 1dr9A1 MET 181 H 0.26 0.38 0.39 -0.55 8.47 8.95 1dr9A1 MET 181 HA 0.12 0.24 1.09 -0.75 4.52 5.23 1dr9A1 MET 181 HB2 0.07 -0.01 -0.05 -0.04 2.15 2.11 1dr9A1 MET 181 HB3 0.07 -0.09 0.09 -0.04 2.03 2.06 1dr9A1 MET 181 HG2 -0.01 0.04 -0.43 -0.04 2.63 2.19 1dr9A1 MET 181 HG3 0.03 0.06 -0.08 -0.04 2.56 2.52 1dr9A1 MET 181 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 1dr9A1 CYS 182 H -0.04 0.76 0.32 -0.55 8.50 9.00 1dr9A1 CYS 182 HA -0.58 0.17 0.93 -0.75 4.58 4.34 1dr9A1 CYS 182 HB2 -0.64 -0.03 -0.06 -0.04 2.97 2.20 1dr9A1 CYS 182 HB3 -0.25 -0.04 0.13 -0.04 2.97 2.77 1dr9A1 LEU 183 H -0.24 0.69 0.31 -0.55 8.37 8.58 1dr9A1 LEU 183 HA -0.09 0.20 0.95 -0.75 4.35 4.65 1dr9A1 LEU 183 HB2 -0.06 -0.07 -0.07 -0.04 1.64 1.41 1dr9A1 LEU 183 HB3 -0.08 0.00 0.08 -0.04 1.64 1.60 1dr9A1 LEU 183 HG -0.06 0.01 -0.20 -0.04 1.64 1.35 1dr9A1 LEU 183 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.78 1dr9A1 LEU 183 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1dr9A1 ILE 184 H -0.08 0.69 0.30 -0.55 8.25 8.61 1dr9A1 ILE 184 HA -0.14 0.31 0.96 -0.75 4.18 4.56 1dr9A1 ILE 184 HB -0.11 -0.04 0.08 -0.04 1.89 1.78 1dr9A1 ILE 184 HG12 -0.24 0.00 -0.31 -0.04 1.49 0.90 1dr9A1 ILE 184 HG13 -0.19 0.01 -0.52 -0.04 1.21 0.47 1dr9A1 ILE 184 HG23 -0.35 -0.02 -0.29 -0.04 0.93 0.24 1dr9A1 ILE 184 HD13 -0.18 -0.01 -0.24 -0.04 0.88 0.41 1dr9A1 LYS 185 H -0.05 0.72 0.26 -0.55 8.42 8.80 1dr9A1 LYS 185 HA -0.08 0.18 0.81 -0.75 4.32 4.48 1dr9A1 LYS 185 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.92 1dr9A1 LYS 185 HB3 -0.09 0.10 -0.03 -0.04 1.79 1.73 1dr9A1 LYS 185 HG2 -0.07 0.13 -0.02 -0.04 1.46 1.46 1dr9A1 LYS 185 HG3 -0.06 -0.11 -0.14 -0.04 1.46 1.11 1dr9A1 LYS 185 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 1dr9A1 LYS 185 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.54 1dr9A1 LYS 185 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 1dr9A1 LYS 185 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.76 1dr9A1 TYR 186 H -0.29 0.34 -0.15 -0.55 8.29 7.63 1dr9A1 TYR 186 HA -0.04 0.24 0.54 -0.75 4.56 4.54 1dr9A1 TYR 186 HB2 0.11 0.18 -0.36 -0.04 3.06 2.95 1dr9A1 TYR 186 HB3 -0.13 -0.06 -0.35 -0.04 2.98 2.40 1dr9A1 TYR 186 HD2 0.03 0.10 -0.34 -0.04 7.15 6.90 1dr9A1 TYR 186 HE2 0.13 0.03 -0.05 -0.04 6.85 6.92 1dr9A1 GLY 187 H -0.10 0.20 0.03 -0.55 8.43 8.01 1dr9A1 GLY 187 HA2 -0.30 0.04 0.33 -0.51 4.01 3.57 1dr9A1 GLY 187 HA3 -0.18 0.05 0.53 -0.51 4.01 3.90 1dr9A1 HIS 188 H -0.17 0.12 0.18 -0.55 8.41 7.99 1dr9A1 HIS 188 HA -0.10 0.22 0.78 -0.75 4.63 4.77 1dr9A1 HIS 188 HB2 -0.06 -0.02 0.11 -0.04 3.26 3.26 1dr9A1 HIS 188 HB3 -0.06 0.01 0.19 -0.04 3.20 3.30 1dr9A1 HIS 188 HD2 -0.03 0.00 0.02 -0.04 6.97 6.91 1dr9A1 HIS 188 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 1dr9A1 LEU 189 H -0.33 0.28 -0.29 -0.55 8.37 7.49 1dr9A1 LEU 189 HA -0.13 0.16 0.76 -0.75 4.35 4.38 1dr9A1 LEU 189 HB2 -1.03 0.16 0.10 -0.04 1.64 0.83 1dr9A1 LEU 189 HB3 -0.29 -0.11 0.19 -0.04 1.64 1.38 1dr9A1 LEU 189 HG -0.14 -0.09 -0.01 -0.04 1.64 1.37 1dr9A1 LEU 189 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1dr9A1 LEU 189 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1dr9A1 ARG 190 H -0.14 0.19 0.13 -0.55 8.46 8.09 1dr9A1 ARG 190 HA -0.08 0.23 0.53 -0.75 4.34 4.27 1dr9A1 ARG 190 HB2 -0.04 -0.04 -0.07 -0.04 1.90 1.71 1dr9A1 ARG 190 HB3 -0.08 0.20 0.15 -0.04 1.80 2.03 1dr9A1 ARG 190 HG2 -0.06 0.06 -0.41 -0.04 1.67 1.22 1dr9A1 ARG 190 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.48 1dr9A1 ARG 190 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1dr9A1 ARG 190 HD3 -0.02 -0.02 -0.17 -0.04 3.22 2.96 1dr9A1 VAL 191 H 0.07 0.61 0.35 -0.55 8.24 8.71 1dr9A1 VAL 191 HA 0.06 0.15 0.91 -0.75 4.13 4.50 1dr9A1 VAL 191 HB 0.27 -0.06 -0.03 -0.04 2.12 2.25 1dr9A1 VAL 191 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 1dr9A1 VAL 191 HG23 0.10 0.03 0.05 -0.04 0.95 1.08 1dr9A1 ASN 192 H 0.02 0.23 0.26 -0.55 8.53 8.50 1dr9A1 ASN 192 HA -0.05 0.18 0.59 -0.75 4.76 4.73 1dr9A1 ASN 192 HB2 -0.04 0.28 0.22 -0.04 2.88 3.29 1dr9A1 ASN 192 HB3 -0.03 -0.06 -0.31 -0.04 2.79 2.35 1dr9A1 ASN 192 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.85 1dr9A1 ASN 192 HD22 -0.00 -0.00 -0.21 -0.04 7.74 7.49 1dr9A1 GLN 193 H -0.03 0.47 0.40 -0.55 8.47 8.77 1dr9A1 GLN 193 HA 0.04 0.09 0.64 -0.75 4.36 4.37 1dr9A1 GLN 193 HB2 0.03 0.23 -0.07 -0.04 2.15 2.29 1dr9A1 GLN 193 HB3 0.02 -0.10 -0.08 -0.04 2.02 1.82 1dr9A1 GLN 193 HG2 0.08 0.02 0.10 -0.04 2.40 2.56 1dr9A1 GLN 193 HG3 0.11 0.12 0.08 -0.04 2.39 2.65 1dr9A1 GLN 193 HE21 0.04 -0.07 0.11 -0.04 6.97 7.02 1dr9A1 GLN 193 HE22 0.05 0.16 0.11 -0.04 7.69 7.96 1dr9A1 THR 194 H 0.08 0.19 0.21 -0.55 8.28 8.22 1dr9A1 THR 194 HA 0.15 0.25 1.23 -0.75 4.39 5.26 1dr9A1 THR 194 HB 0.10 0.03 0.05 -0.04 4.32 4.45 1dr9A1 THR 194 HG23 0.06 -0.03 -0.19 -0.04 1.22 1.02 1dr9A1 PHE 195 H 0.28 0.69 0.27 -0.55 8.34 9.02 1dr9A1 PHE 195 HA 0.13 0.14 0.77 -0.75 4.62 4.91 1dr9A1 PHE 195 HB2 0.19 0.04 -0.24 -0.04 3.15 3.10 1dr9A1 PHE 195 HB3 0.30 -0.10 0.01 -0.04 3.06 3.23 1dr9A1 PHE 195 HD2 0.18 -0.04 -0.22 -0.04 7.28 7.16 1dr9A1 PHE 195 HE2 0.34 -0.01 -0.17 -0.04 7.38 7.50 1dr9A1 PHE 195 HZ 0.42 -0.01 -0.09 -0.04 7.32 7.59 1dr9A1 ASN 196 H -0.43 0.21 0.12 -0.55 8.53 7.88 1dr9A1 ASN 196 HA -0.02 0.22 1.08 -0.75 4.76 5.28 1dr9A1 ASN 196 HB2 -0.16 -0.01 0.14 -0.04 2.88 2.81 1dr9A1 ASN 196 HB3 -0.10 0.03 0.00 -0.04 2.79 2.68 1dr9A1 ASN 196 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.89 1dr9A1 ASN 196 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 1dr9A1 TRP 197 H 0.18 1.07 0.36 -0.55 7.97 9.03 1dr9A1 TRP 197 HA 0.04 0.20 1.02 -0.75 4.62 5.13 1dr9A1 TRP 197 HB2 0.48 -0.00 -0.12 -0.04 3.23 3.54 1dr9A1 TRP 197 HB3 0.30 -0.12 0.15 -0.04 3.23 3.51 1dr9A1 TRP 197 HD1 0.25 0.11 0.00 -0.04 7.22 7.54 1dr9A1 TRP 197 HE1 0.17 0.45 -0.04 -0.04 10.20 10.74 1dr9A1 TRP 197 HE3 0.52 -0.01 -0.02 -0.04 7.59 8.04 1dr9A1 TRP 197 HZ2 0.09 -0.00 -0.00 -0.04 7.44 7.49 1dr9A1 TRP 197 HZ3 0.25 -0.04 -0.03 -0.04 7.13 7.28 1dr9A1 TRP 197 HH2 0.10 -0.05 -0.01 -0.04 7.19 7.19 1dr9A1 ASN 198 H -0.65 0.27 0.09 -0.55 8.53 7.69 1dr9A1 ASN 198 HA -0.25 0.02 0.88 -0.75 4.76 4.66 1dr9A1 ASN 198 HB2 -0.33 0.06 0.11 -0.04 2.88 2.68 1dr9A1 ASN 198 HB3 -0.22 -0.00 -0.05 -0.04 2.79 2.48 1dr9A1 ASN 198 HD21 -0.12 -0.01 -0.08 -0.04 7.03 6.78 1dr9A1 ASN 198 HD22 -0.17 0.04 -0.03 -0.04 7.74 7.54 1dr9A1 THR 199 H -0.17 0.04 0.03 -0.55 8.28 7.62 1dr9A1 THR 199 HA -0.03 0.22 0.25 -0.75 4.39 4.07 1dr9A1 THR 199 HB 0.09 0.07 -0.19 -0.04 4.32 4.24 1dr9A1 THR 199 HG23 -0.04 -0.12 0.11 -0.04 1.22 1.12 1dr9A1 ALA 200 H -0.04 0.05 -0.00 -0.55 8.40 7.86 1dr9A1 ALA 200 HA -0.06 0.30 0.71 -0.75 4.34 4.54 1dr9A1 ALA 200 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41