============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 18 1.000 44.271 78.982 18.389 -99.200 -91.000 TYR 23 0.840 47.058 77.891 14.386 -99.200 -91.000 HIS 34 0.900 36.271 83.807 23.781 -99.200 -91.000 TYR 43 0.840 48.604 92.200 15.163 -99.200 -91.000 PHE 44 1.000 53.268 96.161 24.592 -99.200 -91.000 HIS 45 0.900 50.940 91.543 25.880 -99.200 -91.000 PHE 46 1.000 50.843 86.230 22.570 -99.200 -91.000 HIS 54 0.900 57.078 78.754 21.572 -99.200 -91.000 TYR 72 0.840 51.915 57.125 44.364 -99.200 -91.000 PHE 82 1.000 41.643 58.086 36.848 -99.200 -91.000 HIS 110 0.900 54.757 68.780 16.910 -99.200 -91.000 PHE 112 1.000 49.788 59.867 20.388 -99.200 -91.000 TRP 115 1.040 50.802 64.250 26.372 -99.200 -91.000 TRP6 115 1.020 48.731 64.938 25.483 -99.200 -91.000 HIS 133 0.900 49.138 39.267 31.371 -99.200 -91.000 HIS 143 0.900 45.825 56.177 19.085 -99.200 -91.000 TRP 172 1.040 43.852 53.926 33.633 -99.200 -91.000 TRP6 172 1.020 45.850 52.749 33.256 -99.200 -91.000 TYR 173 0.840 36.605 50.772 35.996 -99.200 -91.000 TYR 187 0.840 48.063 47.852 39.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ui5B1 LEU 5 HA 0.03 -0.06 0.19 -0.75 4.35 3.75 1ui5B1 LEU 5 HB2 0.02 -0.03 0.13 -0.04 1.64 1.72 1ui5B1 LEU 5 HB3 0.02 0.05 0.08 -0.04 1.64 1.74 1ui5B1 LEU 5 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 1ui5B1 LEU 5 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 1ui5B1 LEU 5 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1ui5B1 ARG 6 H 0.03 0.28 0.12 -0.55 8.46 8.34 1ui5B1 ARG 6 HA 0.02 0.14 0.78 -0.75 4.34 4.53 1ui5B1 ARG 6 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1ui5B1 ARG 6 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 1ui5B1 ARG 6 HG2 0.02 0.06 0.12 -0.04 1.67 1.83 1ui5B1 ARG 6 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 1ui5B1 ARG 6 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1ui5B1 ARG 6 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1ui5B1 ALA 7 H 0.07 0.16 -0.11 -0.55 8.40 7.97 1ui5B1 ALA 7 HA 0.17 0.12 0.53 -0.75 4.34 4.40 1ui5B1 ALA 7 HB3 0.22 0.03 0.04 -0.04 1.41 1.67 1ui5B1 GLU 8 H 0.06 0.12 -0.23 -0.55 8.60 8.00 1ui5B1 GLU 8 HA 0.00 0.09 0.53 -0.75 4.29 4.16 1ui5B1 GLU 8 HB2 0.04 -0.01 0.07 -0.04 2.09 2.14 1ui5B1 GLU 8 HB3 0.02 0.17 0.06 -0.04 1.99 2.20 1ui5B1 GLU 8 HG2 0.01 0.05 -0.10 -0.04 2.34 2.26 1ui5B1 GLU 8 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1ui5B1 GLN 9 H 0.01 0.30 -0.21 -0.55 8.47 8.03 1ui5B1 GLN 9 HA -0.01 0.09 0.62 -0.75 4.36 4.31 1ui5B1 GLN 9 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 1ui5B1 GLN 9 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 1ui5B1 GLN 9 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1ui5B1 GLN 9 HG3 -0.01 -0.02 -0.11 -0.04 2.39 2.20 1ui5B1 GLN 9 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1ui5B1 GLN 9 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1ui5B1 THR 10 H -0.00 0.34 -0.28 -0.55 8.28 7.78 1ui5B1 THR 10 HA -0.02 0.08 0.43 -0.75 4.39 4.12 1ui5B1 THR 10 HB 0.03 0.20 0.22 -0.04 4.32 4.72 1ui5B1 THR 10 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.15 1ui5B1 ARG 11 H -0.25 0.38 -0.16 -0.55 8.46 7.88 1ui5B1 ARG 11 HA -0.26 0.02 0.37 -0.75 4.34 3.72 1ui5B1 ARG 11 HB2 -0.50 0.06 0.15 -0.04 1.90 1.56 1ui5B1 ARG 11 HB3 -0.11 0.11 0.12 -0.04 1.80 1.89 1ui5B1 ARG 11 HG2 0.13 -0.04 -0.13 -0.04 1.67 1.59 1ui5B1 ARG 11 HG3 -0.27 -0.01 0.02 -0.04 1.67 1.38 1ui5B1 ARG 11 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.15 1ui5B1 ARG 11 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1ui5B1 ALA 12 H -0.04 0.46 -0.24 -0.55 8.40 8.04 1ui5B1 ALA 12 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 1ui5B1 ALA 12 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1ui5B1 THR 13 H -0.03 0.53 -0.25 -0.55 8.28 7.98 1ui5B1 THR 13 HA -0.04 0.01 0.47 -0.75 4.39 4.08 1ui5B1 THR 13 HB -0.03 0.07 0.21 -0.04 4.32 4.53 1ui5B1 THR 13 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.12 1ui5B1 ILE 14 H -0.01 0.58 -0.14 -0.55 8.25 8.13 1ui5B1 ILE 14 HA -0.04 0.03 0.45 -0.75 4.18 3.87 1ui5B1 ILE 14 HB 0.13 0.16 0.19 -0.04 1.89 2.33 1ui5B1 ILE 14 HG12 0.05 -0.09 -0.03 -0.04 1.49 1.38 1ui5B1 ILE 14 HG13 0.02 0.07 0.00 -0.04 1.21 1.27 1ui5B1 ILE 14 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 1ui5B1 ILE 14 HD13 0.13 -0.03 -0.18 -0.04 0.88 0.75 1ui5B1 ILE 15 H 0.01 0.66 -0.07 -0.55 8.25 8.30 1ui5B1 ILE 15 HA -0.15 -0.03 0.37 -0.75 4.18 3.61 1ui5B1 ILE 15 HB 0.01 0.13 0.19 -0.04 1.89 2.18 1ui5B1 ILE 15 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 1ui5B1 ILE 15 HG13 0.10 0.01 0.05 -0.04 1.21 1.33 1ui5B1 ILE 15 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1ui5B1 ILE 15 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 1ui5B1 GLY 16 H -0.04 0.67 -0.09 -0.55 8.43 8.42 1ui5B1 GLY 16 HA2 -0.04 -0.04 0.44 -0.51 4.01 3.85 1ui5B1 GLY 16 HA3 -0.05 0.12 0.33 -0.51 4.01 3.90 1ui5B1 ALA 17 H -0.10 0.54 -0.23 -0.55 8.40 8.07 1ui5B1 ALA 17 HA -0.11 0.03 0.38 -0.75 4.34 3.88 1ui5B1 ALA 17 HB3 -0.12 0.02 -0.00 -0.04 1.41 1.27 1ui5B1 ALA 18 H -0.18 0.59 -0.17 -0.55 8.40 8.10 1ui5B1 ALA 18 HA -0.49 -0.00 0.46 -0.75 4.34 3.55 1ui5B1 ALA 18 HB3 -0.48 0.02 0.06 -0.04 1.41 0.97 1ui5B1 ALA 19 H -0.18 0.58 -0.10 -0.55 8.40 8.15 1ui5B1 ALA 19 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 1ui5B1 ALA 19 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1ui5B1 ASP 20 H -0.05 0.52 -0.19 -0.55 8.40 8.13 1ui5B1 ASP 20 HA 0.03 0.01 0.49 -0.75 4.63 4.41 1ui5B1 ASP 20 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 1ui5B1 ASP 20 HB3 0.13 0.09 0.17 -0.04 2.70 3.05 1ui5B1 LEU 21 H -0.06 0.52 -0.18 -0.55 8.37 8.11 1ui5B1 LEU 21 HA -0.04 0.01 0.37 -0.75 4.35 3.94 1ui5B1 LEU 21 HB2 -0.20 0.11 0.15 -0.04 1.64 1.67 1ui5B1 LEU 21 HB3 -0.03 -0.06 -0.05 -0.04 1.64 1.47 1ui5B1 LEU 21 HG -0.04 0.09 0.06 -0.04 1.64 1.71 1ui5B1 LEU 21 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1ui5B1 LEU 21 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.58 1ui5B1 PHE 22 H -0.17 0.76 -0.08 -0.55 8.34 8.30 1ui5B1 PHE 22 HA 0.05 0.15 0.17 -0.75 4.62 4.24 1ui5B1 PHE 22 HB2 0.05 0.06 0.11 -0.04 3.15 3.33 1ui5B1 PHE 22 HB3 0.08 -0.09 -0.08 -0.04 3.06 2.92 1ui5B1 PHE 22 HD2 0.05 0.03 -0.14 -0.04 7.28 7.18 1ui5B1 PHE 22 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1ui5B1 PHE 22 HZ 0.07 -0.08 -0.05 -0.04 7.32 7.21 1ui5B1 ASP 23 H 0.13 0.58 -0.27 -0.55 8.40 8.29 1ui5B1 ASP 23 HA 0.09 -0.00 0.27 -0.75 4.63 4.24 1ui5B1 ASP 23 HB2 0.08 -0.03 0.16 -0.04 2.71 2.88 1ui5B1 ASP 23 HB3 0.06 0.18 0.27 -0.04 2.70 3.17 1ui5B1 ARG 24 H 0.05 0.50 -0.15 -0.55 8.46 8.31 1ui5B1 ARG 24 HA 0.03 -0.17 0.52 -0.75 4.34 3.96 1ui5B1 ARG 24 HB2 0.00 0.09 0.14 -0.04 1.90 2.10 1ui5B1 ARG 24 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.74 1ui5B1 ARG 24 HG2 0.02 -0.11 -0.04 -0.04 1.67 1.49 1ui5B1 ARG 24 HG3 0.02 0.12 0.04 -0.04 1.67 1.81 1ui5B1 ARG 24 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1ui5B1 ARG 24 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1ui5B1 ARG 25 H 0.07 0.52 -0.04 -0.55 8.46 8.46 1ui5B1 ARG 25 HA 0.02 0.15 0.88 -0.75 4.34 4.63 1ui5B1 ARG 25 HB2 0.04 0.14 0.02 -0.04 1.90 2.06 1ui5B1 ARG 25 HB3 0.02 -0.09 0.01 -0.04 1.80 1.70 1ui5B1 ARG 25 HG2 -0.00 0.05 -0.13 -0.04 1.67 1.54 1ui5B1 ARG 25 HG3 -0.01 -0.06 -0.24 -0.04 1.67 1.32 1ui5B1 ARG 25 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1ui5B1 ARG 25 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1ui5B1 GLY 26 H 0.10 0.52 0.07 -0.55 8.43 8.58 1ui5B1 GLY 26 HA2 0.06 0.08 0.38 -0.51 4.01 4.02 1ui5B1 GLY 26 HA3 0.03 0.08 0.75 -0.51 4.01 4.37 1ui5B1 TYR 27 H 0.04 0.18 0.13 -0.55 8.29 8.08 1ui5B1 TYR 27 HA -0.63 0.11 0.52 -0.75 4.56 3.80 1ui5B1 TYR 27 HB2 -0.43 0.03 0.02 -0.04 3.06 2.63 1ui5B1 TYR 27 HB3 -0.23 0.01 0.13 -0.04 2.98 2.85 1ui5B1 TYR 27 HD2 -1.09 0.03 -0.05 -0.04 7.15 5.99 1ui5B1 TYR 27 HE2 -0.16 0.01 -0.09 -0.04 6.85 6.57 1ui5B1 GLU 28 H -0.01 0.09 0.01 -0.55 8.60 8.14 1ui5B1 GLU 28 HA -0.21 0.07 0.15 -0.75 4.29 3.54 1ui5B1 GLU 28 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1ui5B1 GLU 28 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 1ui5B1 GLU 28 HG2 0.05 -0.09 0.11 -0.04 2.34 2.38 1ui5B1 GLU 28 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1ui5B1 SER 29 H -0.03 0.13 -0.18 -0.55 8.46 7.83 1ui5B1 SER 29 HA -0.04 0.12 0.58 -0.75 4.49 4.40 1ui5B1 SER 29 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.98 1ui5B1 SER 29 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1ui5B1 THR 30 H -0.04 0.27 -0.61 -0.55 8.28 7.36 1ui5B1 THR 30 HA 0.02 0.01 0.70 -0.75 4.39 4.37 1ui5B1 THR 30 HB 0.24 0.13 0.09 -0.04 4.32 4.74 1ui5B1 THR 30 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.09 1ui5B1 THR 31 H 0.00 0.09 0.16 -0.55 8.28 7.99 1ui5B1 THR 31 HA -0.02 0.28 0.74 -0.75 4.39 4.64 1ui5B1 THR 31 HB 0.01 -0.10 0.19 -0.04 4.32 4.38 1ui5B1 THR 31 HG23 -0.01 0.09 -0.02 -0.04 1.22 1.24 1ui5B1 LEU 32 H 0.01 0.21 0.18 -0.55 8.37 8.23 1ui5B1 LEU 32 HA -0.02 0.17 0.56 -0.75 4.35 4.30 1ui5B1 LEU 32 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1ui5B1 LEU 32 HB3 -0.07 0.04 0.01 -0.04 1.64 1.58 1ui5B1 LEU 32 HG 0.01 0.01 0.08 -0.04 1.64 1.70 1ui5B1 LEU 32 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.83 1ui5B1 LEU 32 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.73 1ui5B1 SER 33 H 0.02 0.11 -0.07 -0.55 8.46 7.98 1ui5B1 SER 33 HA 0.03 0.09 0.45 -0.75 4.49 4.31 1ui5B1 SER 33 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1ui5B1 SER 33 HB3 0.03 -0.01 0.11 -0.04 3.93 4.03 1ui5B1 GLU 34 H 0.00 0.08 -0.34 -0.55 8.60 7.80 1ui5B1 GLU 34 HA 0.00 0.11 0.49 -0.75 4.29 4.14 1ui5B1 GLU 34 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 1ui5B1 GLU 34 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1ui5B1 GLU 34 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1ui5B1 GLU 34 HG3 -0.00 -0.11 0.03 -0.04 2.34 2.21 1ui5B1 ILE 35 H -0.01 0.24 -0.34 -0.55 8.25 7.60 1ui5B1 ILE 35 HA 0.02 0.11 0.34 -0.75 4.18 3.89 1ui5B1 ILE 35 HB -0.04 0.06 0.14 -0.04 1.89 2.00 1ui5B1 ILE 35 HG12 -0.17 0.02 -0.08 -0.04 1.49 1.21 1ui5B1 ILE 35 HG13 -0.05 -0.03 -0.05 -0.04 1.21 1.05 1ui5B1 ILE 35 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1ui5B1 ILE 35 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.67 1ui5B1 VAL 36 H 0.00 0.49 -0.09 -0.55 8.24 8.08 1ui5B1 VAL 36 HA 0.02 0.02 0.44 -0.75 4.13 3.85 1ui5B1 VAL 36 HB 0.02 0.03 0.14 -0.04 2.12 2.28 1ui5B1 VAL 36 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 1ui5B1 VAL 36 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1ui5B1 ALA 37 H 0.03 0.38 -0.26 -0.55 8.40 8.00 1ui5B1 ALA 37 HA 0.03 0.06 0.41 -0.75 4.34 4.08 1ui5B1 ALA 37 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1ui5B1 HIS 38 H 0.11 0.40 -0.17 -0.55 8.41 8.21 1ui5B1 HIS 38 HA -0.02 0.05 0.46 -0.75 4.63 4.37 1ui5B1 HIS 38 HB2 -0.03 0.07 0.14 -0.04 3.26 3.40 1ui5B1 HIS 38 HB3 -0.05 0.01 0.11 -0.04 3.20 3.22 1ui5B1 HIS 38 HD2 -0.07 0.16 0.09 -0.04 6.97 7.10 1ui5B1 HIS 38 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1ui5B1 ALA 39 H 0.02 0.32 -0.38 -0.55 8.40 7.81 1ui5B1 ALA 39 HA -0.12 0.13 0.60 -0.75 4.34 4.20 1ui5B1 ALA 39 HB3 -0.03 -0.04 0.04 -0.04 1.41 1.34 1ui5B1 GLY 40 H 0.00 0.24 -0.40 -0.55 8.43 7.73 1ui5B1 GLY 40 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1ui5B1 GLY 40 HA3 -0.01 0.04 0.46 -0.51 4.01 4.00 1ui5B1 VAL 41 H 0.02 0.38 -0.05 -0.55 8.24 8.03 1ui5B1 VAL 41 HA 0.03 0.19 0.81 -0.75 4.13 4.41 1ui5B1 VAL 41 HB 0.06 -0.16 0.08 -0.04 2.12 2.06 1ui5B1 VAL 41 HG13 0.03 0.06 -0.20 -0.04 0.97 0.82 1ui5B1 VAL 41 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1ui5B1 THR 42 H 0.04 0.09 0.15 -0.55 8.28 8.01 1ui5B1 THR 42 HA 0.04 0.23 0.71 -0.75 4.39 4.61 1ui5B1 THR 42 HB 0.04 -0.07 0.16 -0.04 4.32 4.41 1ui5B1 THR 42 HG23 0.02 0.06 0.04 -0.04 1.22 1.29 1ui5B1 LYS 43 H 0.07 0.22 0.17 -0.55 8.42 8.32 1ui5B1 LYS 43 HA 0.10 0.12 0.46 -0.75 4.32 4.25 1ui5B1 LYS 43 HB2 0.09 0.06 0.15 -0.04 1.87 2.13 1ui5B1 LYS 43 HB3 0.12 0.00 0.10 -0.04 1.79 1.97 1ui5B1 LYS 43 HG2 0.18 0.04 0.00 -0.04 1.46 1.64 1ui5B1 LYS 43 HG3 0.42 0.01 -0.04 -0.04 1.46 1.81 1ui5B1 LYS 43 HD2 0.14 0.00 -0.02 -0.04 1.69 1.78 1ui5B1 LYS 43 HD3 0.10 0.01 0.00 -0.04 1.68 1.76 1ui5B1 LYS 43 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.97 1ui5B1 LYS 43 HE3 0.15 0.05 -0.01 -0.04 2.99 3.14 1ui5B1 GLY 44 H 0.09 0.09 -0.13 -0.55 8.43 7.93 1ui5B1 GLY 44 HA2 0.17 0.11 0.34 -0.51 4.01 4.12 1ui5B1 GLY 44 HA3 0.07 0.07 0.24 -0.51 4.01 3.88 1ui5B1 ALA 45 H 0.09 0.07 -0.50 -0.55 8.40 7.51 1ui5B1 ALA 45 HA 0.11 0.11 0.53 -0.75 4.34 4.34 1ui5B1 ALA 45 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 1ui5B1 LEU 46 H 0.12 0.41 -0.10 -0.55 8.37 8.25 1ui5B1 LEU 46 HA 0.22 0.05 0.44 -0.75 4.35 4.30 1ui5B1 LEU 46 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1ui5B1 LEU 46 HB3 -0.07 0.08 0.12 -0.04 1.64 1.73 1ui5B1 LEU 46 HG 0.11 -0.03 -0.02 -0.04 1.64 1.67 1ui5B1 LEU 46 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 1ui5B1 LEU 46 HD23 -0.38 0.01 -0.22 -0.04 0.89 0.26 1ui5B1 TYR 47 H 0.21 0.42 -0.14 -0.55 8.29 8.24 1ui5B1 TYR 47 HA 0.13 0.37 0.45 -0.75 4.56 4.75 1ui5B1 TYR 47 HB2 0.08 -0.02 0.05 -0.04 3.06 3.13 1ui5B1 TYR 47 HB3 0.08 -0.01 -0.00 -0.04 2.98 3.01 1ui5B1 TYR 47 HD2 0.07 0.08 0.02 -0.04 7.15 7.28 1ui5B1 TYR 47 HE2 0.06 0.03 0.01 -0.04 6.85 6.90 1ui5B1 PHE 48 H 0.28 0.24 -0.51 -0.55 8.34 7.79 1ui5B1 PHE 48 HA -0.05 -0.00 0.42 -0.75 4.62 4.23 1ui5B1 PHE 48 HB2 -0.05 0.10 0.19 -0.04 3.15 3.35 1ui5B1 PHE 48 HB3 -0.22 0.16 0.12 -0.04 3.06 3.08 1ui5B1 PHE 48 HD2 -0.35 0.01 -0.00 -0.04 7.28 6.90 1ui5B1 PHE 48 HE2 -0.10 -0.04 -0.01 -0.04 7.38 7.19 1ui5B1 PHE 48 HZ -0.07 -0.03 -0.01 -0.04 7.32 7.17 1ui5B1 HIS 49 H 0.10 0.29 -0.27 -0.55 8.41 7.98 1ui5B1 HIS 49 HA -0.41 0.13 0.71 -0.75 4.63 4.30 1ui5B1 HIS 49 HB2 -0.23 0.07 0.08 -0.04 3.26 3.14 1ui5B1 HIS 49 HB3 -0.88 -0.05 0.03 -0.04 3.20 2.26 1ui5B1 HIS 49 HD2 -0.19 -0.01 -0.02 -0.04 6.97 6.70 1ui5B1 HIS 49 HE1 0.20 -0.08 0.02 -0.04 7.75 7.85 1ui5B1 PHE 50 H 0.09 0.55 0.01 -0.55 8.34 8.44 1ui5B1 PHE 50 HA 0.05 0.09 0.83 -0.75 4.62 4.83 1ui5B1 PHE 50 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.12 1ui5B1 PHE 50 HB3 0.04 -0.10 -0.05 -0.04 3.06 2.91 1ui5B1 PHE 50 HD2 0.06 -0.02 -0.14 -0.04 7.28 7.14 1ui5B1 PHE 50 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1ui5B1 PHE 50 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1ui5B1 ALA 51 H 0.16 0.14 0.11 -0.55 8.40 8.26 1ui5B1 ALA 51 HA 0.26 0.18 0.50 -0.75 4.34 4.53 1ui5B1 ALA 51 HB3 0.11 0.00 0.08 -0.04 1.41 1.56 1ui5B1 ALA 52 H 0.17 0.12 -0.11 -0.55 8.40 8.03 1ui5B1 ALA 52 HA 0.13 0.20 0.67 -0.75 4.34 4.59 1ui5B1 ALA 52 HB3 0.11 0.03 -0.09 -0.04 1.41 1.42 1ui5B1 LYS 53 H 0.07 0.24 0.15 -0.55 8.42 8.33 1ui5B1 LYS 53 HA 0.09 0.11 0.45 -0.75 4.32 4.22 1ui5B1 LYS 53 HB2 0.01 -0.01 0.19 -0.04 1.87 2.02 1ui5B1 LYS 53 HB3 0.06 0.08 -0.03 -0.04 1.79 1.87 1ui5B1 LYS 53 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 1ui5B1 LYS 53 HG3 0.00 -0.10 0.03 -0.04 1.46 1.35 1ui5B1 LYS 53 HD2 -0.11 -0.07 0.07 -0.04 1.69 1.54 1ui5B1 LYS 53 HD3 -0.18 -0.07 0.06 -0.04 1.68 1.45 1ui5B1 LYS 53 HE2 -1.25 -0.15 -0.03 -0.04 2.99 1.52 1ui5B1 LYS 53 HE3 -0.47 0.03 0.07 -0.04 2.99 2.57 1ui5B1 GLU 54 H 0.14 0.11 -0.14 -0.55 8.60 8.17 1ui5B1 GLU 54 HA 0.15 0.11 0.33 -0.75 4.29 4.13 1ui5B1 GLU 54 HB2 0.12 0.05 0.09 -0.04 2.09 2.31 1ui5B1 GLU 54 HB3 0.09 -0.02 0.01 -0.04 1.99 2.02 1ui5B1 GLU 54 HG2 0.06 0.01 -0.09 -0.04 2.34 2.28 1ui5B1 GLU 54 HG3 0.05 0.01 0.11 -0.04 2.34 2.47 1ui5B1 ASP 55 H 0.13 0.21 -0.47 -0.55 8.40 7.72 1ui5B1 ASP 55 HA 0.17 0.14 0.64 -0.75 4.63 4.83 1ui5B1 ASP 55 HB2 0.31 0.04 0.07 -0.04 2.71 3.10 1ui5B1 ASP 55 HB3 0.34 0.10 0.08 -0.04 2.70 3.17 1ui5B1 LEU 56 H 0.03 0.32 -0.06 -0.55 8.37 8.11 1ui5B1 LEU 56 HA -0.46 0.07 0.57 -0.75 4.35 3.78 1ui5B1 LEU 56 HB2 0.06 0.21 0.21 -0.04 1.64 2.07 1ui5B1 LEU 56 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1ui5B1 LEU 56 HG -0.52 -0.01 -0.01 -0.04 1.64 1.06 1ui5B1 LEU 56 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 1ui5B1 LEU 56 HD23 -1.04 0.01 -0.07 -0.04 0.89 -0.25 1ui5B1 ALA 57 H 0.14 0.34 -0.21 -0.55 8.40 8.12 1ui5B1 ALA 57 HA 0.11 0.06 0.40 -0.75 4.34 4.16 1ui5B1 ALA 57 HB3 -0.12 0.04 0.04 -0.04 1.41 1.33 1ui5B1 HIS 58 H 0.16 0.53 -0.09 -0.55 8.41 8.47 1ui5B1 HIS 58 HA 0.01 0.03 0.41 -0.75 4.63 4.33 1ui5B1 HIS 58 HB2 0.03 0.07 0.13 -0.04 3.26 3.45 1ui5B1 HIS 58 HB3 0.07 0.05 0.17 -0.04 3.20 3.44 1ui5B1 HIS 58 HD2 0.08 0.03 -0.18 -0.04 6.97 6.85 1ui5B1 HIS 58 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.69 1ui5B1 ALA 59 H 0.14 0.36 -0.48 -0.55 8.40 7.87 1ui5B1 ALA 59 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1ui5B1 ALA 59 HB3 0.17 0.03 0.11 -0.04 1.41 1.68 1ui5B1 ILE 60 H 0.02 0.43 -0.24 -0.55 8.25 7.92 1ui5B1 ILE 60 HA 0.01 -0.00 0.39 -0.75 4.18 3.83 1ui5B1 ILE 60 HB 0.06 0.13 0.18 -0.04 1.89 2.22 1ui5B1 ILE 60 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 1ui5B1 ILE 60 HG13 0.01 0.10 0.09 -0.04 1.21 1.37 1ui5B1 ILE 60 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1ui5B1 ILE 60 HD13 0.17 -0.03 -0.13 -0.04 0.88 0.85 1ui5B1 LEU 61 H -0.04 0.62 -0.04 -0.55 8.37 8.36 1ui5B1 LEU 61 HA -0.02 -0.03 0.38 -0.75 4.35 3.92 1ui5B1 LEU 61 HB2 -0.09 0.09 0.12 -0.04 1.64 1.71 1ui5B1 LEU 61 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.50 1ui5B1 LEU 61 HG -0.03 0.00 0.05 -0.04 1.64 1.63 1ui5B1 LEU 61 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1ui5B1 LEU 61 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.88 1ui5B1 GLU 62 H -0.22 0.60 -0.21 -0.55 8.60 8.23 1ui5B1 GLU 62 HA -0.10 0.00 0.51 -0.75 4.29 3.95 1ui5B1 GLU 62 HB2 -0.35 -0.04 0.10 -0.04 2.09 1.76 1ui5B1 GLU 62 HB3 -0.23 0.15 0.18 -0.04 1.99 2.05 1ui5B1 GLU 62 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 1ui5B1 GLU 62 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.20 1ui5B1 ILE 63 H -0.03 0.55 -0.13 -0.55 8.25 8.09 1ui5B1 ILE 63 HA 0.01 0.01 0.44 -0.75 4.18 3.89 1ui5B1 ILE 63 HB 0.02 0.12 0.23 -0.04 1.89 2.21 1ui5B1 ILE 63 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1ui5B1 ILE 63 HG13 0.01 0.19 0.08 -0.04 1.21 1.45 1ui5B1 ILE 63 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 1ui5B1 ILE 63 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.80 1ui5B1 GLN 64 H 0.03 0.64 0.01 -0.55 8.47 8.61 1ui5B1 GLN 64 HA 0.09 -0.02 0.31 -0.75 4.36 3.99 1ui5B1 GLN 64 HB2 0.17 -0.07 0.00 -0.04 2.15 2.21 1ui5B1 GLN 64 HB3 0.08 0.04 -0.04 -0.04 2.02 2.06 1ui5B1 GLN 64 HG2 0.05 -0.06 0.01 -0.04 2.40 2.35 1ui5B1 GLN 64 HG3 0.03 0.22 0.13 -0.04 2.39 2.73 1ui5B1 GLN 64 HE21 -0.13 -0.08 -0.05 -0.04 6.97 6.67 1ui5B1 GLN 64 HE22 -0.06 0.04 0.01 -0.04 7.69 7.64 1ui5B1 SER 65 H 0.03 0.49 -0.33 -0.55 8.46 8.09 1ui5B1 SER 65 HA 0.10 0.00 0.45 -0.75 4.49 4.29 1ui5B1 SER 65 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 1ui5B1 SER 65 HB3 -0.00 0.10 0.14 -0.04 3.93 4.12 1ui5B1 ARG 66 H 0.03 0.48 -0.11 -0.55 8.46 8.31 1ui5B1 ARG 66 HA 0.03 0.01 0.50 -0.75 4.34 4.13 1ui5B1 ARG 66 HB2 0.02 0.04 0.15 -0.04 1.90 2.06 1ui5B1 ARG 66 HB3 0.02 0.13 0.20 -0.04 1.80 2.12 1ui5B1 ARG 66 HG2 0.03 -0.02 -0.24 -0.04 1.67 1.40 1ui5B1 ARG 66 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1ui5B1 ARG 66 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1ui5B1 ARG 66 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1ui5B1 THR 67 H 0.05 0.56 -0.15 -0.55 8.28 8.19 1ui5B1 THR 67 HA 0.04 0.02 0.39 -0.75 4.39 4.08 1ui5B1 THR 67 HB 0.07 0.02 0.13 -0.04 4.32 4.49 1ui5B1 THR 67 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1ui5B1 SER 68 H 0.10 0.52 -0.03 -0.55 8.46 8.50 1ui5B1 SER 68 HA 0.04 0.04 0.45 -0.75 4.49 4.27 1ui5B1 SER 68 HB2 0.19 0.11 0.19 -0.04 3.95 4.39 1ui5B1 SER 68 HB3 0.18 -0.04 -0.03 -0.04 3.93 3.99 1ui5B1 ARG 69 H 0.08 0.49 -0.16 -0.55 8.46 8.31 1ui5B1 ARG 69 HA 0.05 -0.03 0.33 -0.75 4.34 3.94 1ui5B1 ARG 69 HB2 0.04 0.14 0.12 -0.04 1.90 2.17 1ui5B1 ARG 69 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 1ui5B1 ARG 69 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 1ui5B1 ARG 69 HG3 0.07 0.12 0.11 -0.04 1.67 1.93 1ui5B1 ARG 69 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1ui5B1 ARG 69 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1ui5B1 ARG 70 H 0.04 0.44 -0.35 -0.55 8.46 8.04 1ui5B1 ARG 70 HA 0.03 -0.01 0.50 -0.75 4.34 4.10 1ui5B1 ARG 70 HB2 0.03 0.16 0.19 -0.04 1.90 2.25 1ui5B1 ARG 70 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1ui5B1 ARG 70 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1ui5B1 ARG 70 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1ui5B1 ARG 70 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1ui5B1 ARG 70 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1ui5B1 LEU 71 H 0.03 0.49 -0.02 -0.55 8.37 8.32 1ui5B1 LEU 71 HA 0.03 0.01 0.41 -0.75 4.35 4.04 1ui5B1 LEU 71 HB2 0.01 0.16 0.20 -0.04 1.64 1.98 1ui5B1 LEU 71 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1ui5B1 LEU 71 HG 0.01 0.05 0.08 -0.04 1.64 1.74 1ui5B1 LEU 71 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1ui5B1 LEU 71 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1ui5B1 ALA 72 H 0.03 0.37 -0.18 -0.55 8.40 8.08 1ui5B1 ALA 72 HA 0.04 0.04 0.31 -0.75 4.34 3.97 1ui5B1 ALA 72 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 1ui5B1 LYS 73 H 0.03 0.47 -0.25 -0.55 8.42 8.12 1ui5B1 LYS 73 HA 0.02 -0.03 0.36 -0.75 4.32 3.92 1ui5B1 LYS 73 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1ui5B1 LYS 73 HB3 0.02 0.13 0.14 -0.04 1.79 2.04 1ui5B1 LYS 73 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1ui5B1 LYS 73 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 1ui5B1 LYS 73 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1ui5B1 LYS 73 HD3 0.02 -0.03 0.00 -0.04 1.68 1.62 1ui5B1 LYS 73 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1ui5B1 LYS 73 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1ui5B1 ASP 74 H 0.03 0.37 -0.33 -0.55 8.40 7.92 1ui5B1 ASP 74 HA 0.02 0.01 0.34 -0.75 4.63 4.25 1ui5B1 ASP 74 HB2 0.04 0.16 0.10 -0.04 2.71 2.96 1ui5B1 ASP 74 HB3 0.03 -0.07 0.16 -0.04 2.70 2.78 1ui5B1 LEU 75 H 0.04 0.27 -0.70 -0.55 8.37 7.43 1ui5B1 LEU 75 HA 0.09 0.20 0.79 -0.75 4.35 4.67 1ui5B1 LEU 75 HB2 0.09 0.07 0.07 -0.04 1.64 1.83 1ui5B1 LEU 75 HB3 0.24 -0.05 0.09 -0.04 1.64 1.87 1ui5B1 LEU 75 HG 0.08 0.09 -0.24 -0.04 1.64 1.54 1ui5B1 LEU 75 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 1ui5B1 LEU 75 HD23 0.20 0.01 -0.13 -0.04 0.89 0.93 1ui5B1 TYR 80 HA -0.00 -0.11 0.22 -0.75 4.56 3.92 1ui5B1 TYR 80 HB2 0.00 -0.03 0.13 -0.04 3.06 3.12 1ui5B1 TYR 80 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 1ui5B1 TYR 80 HD2 -0.01 -0.05 0.02 -0.04 7.15 7.06 1ui5B1 TYR 80 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.78 1ui5B1 SER 81 H 0.14 0.06 0.10 -0.55 8.46 8.21 1ui5B1 SER 81 HA 0.08 0.12 0.64 -0.75 4.49 4.57 1ui5B1 SER 81 HB2 0.11 0.05 0.15 -0.04 3.95 4.22 1ui5B1 SER 81 HB3 0.12 0.09 0.17 -0.04 3.93 4.27 1ui5B1 SER 82 H 0.05 0.16 0.13 -0.55 8.46 8.25 1ui5B1 SER 82 HA 0.05 0.15 0.41 -0.75 4.49 4.35 1ui5B1 SER 82 HB2 0.03 -0.04 -0.03 -0.04 3.95 3.87 1ui5B1 SER 82 HB3 0.03 0.16 -0.00 -0.04 3.93 4.08 1ui5B1 LEU 83 H -0.00 0.04 -0.19 -0.55 8.37 7.67 1ui5B1 LEU 83 HA -0.05 0.10 0.37 -0.75 4.35 4.02 1ui5B1 LEU 83 HB2 -0.20 -0.04 0.03 -0.04 1.64 1.38 1ui5B1 LEU 83 HB3 -0.37 -0.04 -0.01 -0.04 1.64 1.18 1ui5B1 LEU 83 HG -0.49 0.04 -0.21 -0.04 1.64 0.94 1ui5B1 LEU 83 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1ui5B1 LEU 83 HD23 -0.94 0.02 -0.07 -0.04 0.89 -0.13 1ui5B1 GLU 84 H 0.07 -0.03 -0.29 -0.55 8.60 7.81 1ui5B1 GLU 84 HA -0.09 0.09 0.39 -0.75 4.29 3.92 1ui5B1 GLU 84 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1ui5B1 GLU 84 HB3 0.04 -0.07 0.10 -0.04 1.99 2.02 1ui5B1 GLU 84 HG2 -0.51 0.04 -0.19 -0.04 2.34 1.64 1ui5B1 GLU 84 HG3 -0.38 0.09 -0.08 -0.04 2.34 1.92 1ui5B1 ALA 85 H 0.02 0.48 -0.23 -0.55 8.40 8.12 1ui5B1 ALA 85 HA -0.03 0.04 0.40 -0.75 4.34 4.00 1ui5B1 ALA 85 HB3 0.11 0.01 0.05 -0.04 1.41 1.53 1ui5B1 LEU 86 H 0.01 0.51 -0.20 -0.55 8.37 8.14 1ui5B1 LEU 86 HA 0.06 -0.04 0.19 -0.75 4.35 3.81 1ui5B1 LEU 86 HB2 0.08 -0.05 0.07 -0.04 1.64 1.70 1ui5B1 LEU 86 HB3 0.08 0.18 0.13 -0.04 1.64 1.99 1ui5B1 LEU 86 HG 0.45 0.03 0.06 -0.04 1.64 2.14 1ui5B1 LEU 86 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 1ui5B1 LEU 86 HD23 0.20 -0.02 -0.02 -0.04 0.89 1.01 1ui5B1 ARG 88 HA 0.01 -0.13 0.33 -0.75 4.34 3.80 1ui5B1 ARG 88 HB2 -0.13 0.10 0.10 -0.04 1.90 1.93 1ui5B1 ARG 88 HB3 -0.06 -0.06 -0.10 -0.04 1.80 1.54 1ui5B1 ARG 88 HG2 -0.21 -0.08 0.04 -0.04 1.67 1.38 1ui5B1 ARG 88 HG3 -0.30 0.11 0.09 -0.04 1.67 1.53 1ui5B1 ARG 88 HD2 -1.05 -0.02 -0.11 -0.04 3.22 2.00 1ui5B1 ARG 88 HD3 -0.37 0.00 -0.04 -0.04 3.22 2.76 1ui5B1 LEU 89 H 0.02 0.72 -0.80 -0.55 8.37 7.76 1ui5B1 LEU 89 HA 0.02 -0.00 0.50 -0.75 4.35 4.11 1ui5B1 LEU 89 HB2 0.03 0.06 -0.00 -0.04 1.64 1.68 1ui5B1 LEU 89 HB3 0.03 0.13 0.10 -0.04 1.64 1.85 1ui5B1 LEU 89 HG -0.04 -0.03 -0.19 -0.04 1.64 1.33 1ui5B1 LEU 89 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 1ui5B1 LEU 89 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 1ui5B1 THR 90 H 0.10 0.56 0.24 -0.55 8.28 8.62 1ui5B1 THR 90 HA -0.08 -0.01 0.32 -0.75 4.39 3.86 1ui5B1 THR 90 HB -0.07 -0.02 0.01 -0.04 4.32 4.19 1ui5B1 THR 90 HG23 0.15 0.06 0.05 -0.04 1.22 1.44 1ui5B1 PHE 91 H 0.16 0.12 -0.30 -0.55 8.34 7.78 1ui5B1 PHE 91 HA 0.01 0.01 0.28 -0.75 4.62 4.17 1ui5B1 PHE 91 HB2 -0.04 0.10 0.02 -0.04 3.15 3.20 1ui5B1 PHE 91 HB3 -0.02 0.01 -0.11 -0.04 3.06 2.90 1ui5B1 PHE 91 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.14 1ui5B1 PHE 91 HE2 -0.08 0.03 -0.03 -0.04 7.38 7.26 1ui5B1 PHE 91 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.27 1ui5B1 GLY 92 H 0.08 0.40 -0.39 -0.55 8.43 7.98 1ui5B1 GLY 92 HA2 0.05 0.00 0.35 -0.51 4.01 3.90 1ui5B1 GLY 92 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 1ui5B1 ALA 94 HA -0.08 -0.12 0.30 -0.75 4.34 3.68 1ui5B1 ALA 94 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.22 1ui5B1 ARG 95 H 0.02 0.67 -0.93 -0.55 8.46 7.66 1ui5B1 ARG 95 HA 0.02 -0.04 0.47 -0.75 4.34 4.04 1ui5B1 ARG 95 HB2 0.05 0.11 0.12 -0.04 1.90 2.14 1ui5B1 ARG 95 HB3 0.03 0.18 0.17 -0.04 1.80 2.13 1ui5B1 ARG 95 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 1ui5B1 ARG 95 HG3 0.02 -0.09 -0.08 -0.04 1.67 1.48 1ui5B1 ARG 95 HD2 0.02 -0.16 0.18 -0.04 3.22 3.23 1ui5B1 ARG 95 HD3 0.03 0.08 0.04 -0.04 3.22 3.33 1ui5B1 LEU 96 H -0.01 0.48 0.17 -0.55 8.37 8.47 1ui5B1 LEU 96 HA 0.01 0.05 0.61 -0.75 4.35 4.27 1ui5B1 LEU 96 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.57 1ui5B1 LEU 96 HB3 0.02 -0.13 -0.04 -0.04 1.64 1.44 1ui5B1 LEU 96 HG 0.00 0.27 0.07 -0.04 1.64 1.94 1ui5B1 LEU 96 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1ui5B1 LEU 96 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1ui5B1 CYS 97 H -0.02 0.23 -0.25 -0.55 8.50 7.91 1ui5B1 CYS 97 HA 0.02 0.02 0.53 -0.75 4.58 4.39 1ui5B1 CYS 97 HB2 -0.03 0.21 0.13 -0.04 2.97 3.25 1ui5B1 CYS 97 HB3 -0.00 -0.01 0.03 -0.04 2.97 2.95 1ui5B1 VAL 98 H 0.00 0.47 -0.17 -0.55 8.24 8.00 1ui5B1 VAL 98 HA 0.01 -0.10 0.66 -0.75 4.13 3.95 1ui5B1 VAL 98 HB 0.01 0.21 0.22 -0.04 2.12 2.52 1ui5B1 VAL 98 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1ui5B1 VAL 98 HG23 0.01 -0.01 0.04 -0.04 0.95 0.96 1ui5B1 GLN 99 H 0.01 0.35 -0.14 -0.55 8.47 8.14 1ui5B1 GLN 99 HA 0.01 0.09 0.44 -0.75 4.36 4.15 1ui5B1 GLN 99 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1ui5B1 GLN 99 HB3 0.01 -0.09 0.16 -0.04 2.02 2.06 1ui5B1 GLN 99 HG2 0.01 0.02 0.07 -0.04 2.40 2.47 1ui5B1 GLN 99 HG3 0.01 0.00 0.06 -0.04 2.39 2.43 1ui5B1 GLN 99 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 1ui5B1 GLN 99 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ui5B1 GLY 100 H 0.02 0.37 -0.25 -0.55 8.43 8.02 1ui5B1 GLY 100 HA2 0.02 0.10 0.57 -0.51 4.01 4.19 1ui5B1 GLY 100 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 1ui5B1 PRO 101 HA 0.04 0.19 0.55 -0.51 4.44 4.71 1ui5B1 PRO 101 HB2 0.04 0.11 -0.11 -0.04 2.28 2.29 1ui5B1 PRO 101 HB3 0.03 0.08 0.06 -0.04 2.02 2.16 1ui5B1 PRO 101 HG2 0.02 -0.03 -0.16 -0.04 2.03 1.81 1ui5B1 PRO 101 HG3 0.02 0.07 0.00 -0.04 2.03 2.08 1ui5B1 PRO 101 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1ui5B1 PRO 101 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1ui5B1 VAL 102 H 0.04 0.19 -0.30 -0.55 8.24 7.62 1ui5B1 VAL 102 HA 0.06 0.05 0.17 -0.75 4.13 3.65 1ui5B1 VAL 102 HB 0.05 0.04 0.06 -0.04 2.12 2.23 1ui5B1 VAL 102 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 1ui5B1 VAL 102 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 1ui5B1 LEU 103 H 0.09 0.22 -0.14 -0.55 8.37 7.99 1ui5B1 LEU 103 HA 0.20 0.04 0.31 -0.75 4.35 4.14 1ui5B1 LEU 103 HB2 0.11 0.05 -0.02 -0.04 1.64 1.74 1ui5B1 LEU 103 HB3 0.26 0.04 -0.06 -0.04 1.64 1.84 1ui5B1 LEU 103 HG 0.06 0.04 -0.11 -0.04 1.64 1.59 1ui5B1 LEU 103 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.82 1ui5B1 LEU 103 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.94 1ui5B1 ARG 104 H 0.10 0.18 -0.22 -0.55 8.46 7.97 1ui5B1 ARG 104 HA 0.14 0.06 0.51 -0.75 4.34 4.30 1ui5B1 ARG 104 HB2 0.07 0.04 0.12 -0.04 1.90 2.09 1ui5B1 ARG 104 HB3 0.07 0.04 -0.03 -0.04 1.80 1.84 1ui5B1 ARG 104 HG2 0.08 -0.03 -0.03 -0.04 1.67 1.65 1ui5B1 ARG 104 HG3 0.07 -0.02 0.02 -0.04 1.67 1.69 1ui5B1 ARG 104 HD2 0.04 0.17 -0.06 -0.04 3.22 3.33 1ui5B1 ARG 104 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 1ui5B1 ALA 105 H 0.09 0.70 -0.09 -0.55 8.40 8.56 1ui5B1 ALA 105 HA 0.12 -0.01 0.31 -0.75 4.34 4.00 1ui5B1 ALA 105 HB3 0.15 0.05 0.12 -0.04 1.41 1.70 1ui5B1 GLY 106 H 0.09 0.52 -0.29 -0.55 8.43 8.20 1ui5B1 GLY 106 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1ui5B1 GLY 106 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 1ui5B1 LEU 107 H 0.05 0.48 -0.19 -0.55 8.37 8.17 1ui5B1 LEU 107 HA -0.10 -0.08 0.59 -0.75 4.35 4.01 1ui5B1 LEU 107 HB2 0.05 0.24 0.22 -0.04 1.64 2.12 1ui5B1 LEU 107 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.61 1ui5B1 LEU 107 HG 0.15 0.14 0.10 -0.04 1.64 1.99 1ui5B1 LEU 107 HD13 0.27 0.01 0.00 -0.04 0.93 1.16 1ui5B1 LEU 107 HD23 -0.14 -0.04 0.01 -0.04 0.89 0.68 1ui5B1 ARG 108 H 0.01 0.54 -0.00 -0.55 8.46 8.46 1ui5B1 ARG 108 HA -0.04 0.06 0.46 -0.75 4.34 4.07 1ui5B1 ARG 108 HB2 0.02 0.09 0.05 -0.04 1.90 2.02 1ui5B1 ARG 108 HB3 0.00 -0.16 0.07 -0.04 1.80 1.67 1ui5B1 ARG 108 HG2 0.05 0.21 -0.03 -0.04 1.67 1.86 1ui5B1 ARG 108 HG3 0.08 0.05 -0.21 -0.04 1.67 1.55 1ui5B1 ARG 108 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1ui5B1 ARG 108 HD3 0.04 0.04 -0.11 -0.04 3.22 3.15 1ui5B1 LEU 109 H -0.09 0.44 -0.41 -0.55 8.37 7.77 1ui5B1 LEU 109 HA -0.38 -0.02 0.35 -0.75 4.35 3.56 1ui5B1 LEU 109 HB2 -0.12 0.16 0.13 -0.04 1.64 1.77 1ui5B1 LEU 109 HB3 -0.25 -0.07 0.00 -0.04 1.64 1.27 1ui5B1 LEU 109 HG -0.08 0.36 0.03 -0.04 1.64 1.92 1ui5B1 LEU 109 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1ui5B1 LEU 109 HD23 -0.60 -0.04 -0.05 -0.04 0.89 0.16 1ui5B1 ALA 110 H -0.16 0.41 -0.07 -0.55 8.40 8.04 1ui5B1 ALA 110 HA -0.39 0.09 0.53 -0.75 4.34 3.81 1ui5B1 ALA 110 HB3 -0.28 0.01 0.18 -0.04 1.41 1.28 1ui5B1 THR 111 H -0.15 0.67 -0.00 -0.55 8.28 8.24 1ui5B1 THR 111 HA -0.14 0.01 0.50 -0.75 4.39 4.01 1ui5B1 THR 111 HB -0.09 0.11 0.08 -0.04 4.32 4.39 1ui5B1 THR 111 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.11 1ui5B1 ALA 112 H -0.16 0.23 -0.55 -0.55 8.40 7.38 1ui5B1 ALA 112 HA -0.06 0.10 0.61 -0.75 4.34 4.23 1ui5B1 ALA 112 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.39 1ui5B1 GLY 113 H -0.16 0.36 -0.38 -0.55 8.43 7.71 1ui5B1 GLY 113 HA2 -0.10 0.04 0.26 -0.51 4.01 3.70 1ui5B1 GLY 113 HA3 -0.06 0.03 0.40 -0.51 4.01 3.86 1ui5B1 VAL 114 H -0.17 0.31 -0.06 -0.55 8.24 7.77 1ui5B1 VAL 114 HA -0.06 0.04 0.59 -0.75 4.13 3.94 1ui5B1 VAL 114 HB -0.17 0.05 0.01 -0.04 2.12 1.96 1ui5B1 VAL 114 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1ui5B1 VAL 114 HG23 -0.50 -0.03 0.00 -0.04 0.95 0.37 1ui5B1 PRO 115 HA 0.07 0.05 0.58 -0.51 4.44 4.62 1ui5B1 PRO 115 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1ui5B1 PRO 115 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1ui5B1 PRO 115 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 1ui5B1 PRO 115 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1ui5B1 PRO 115 HD2 0.00 -0.03 0.24 -0.04 3.68 3.86 1ui5B1 PRO 115 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 1ui5B1 VAL 116 H -0.05 0.12 0.15 -0.55 8.24 7.91 1ui5B1 VAL 116 HA 0.01 0.10 0.66 -0.75 4.13 4.14 1ui5B1 VAL 116 HB -0.71 -0.03 -0.01 -0.04 2.12 1.32 1ui5B1 VAL 116 HG13 -0.23 -0.00 -0.36 -0.04 0.97 0.33 1ui5B1 VAL 116 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1ui5B1 ARG 117 H 0.02 0.05 0.06 -0.55 8.46 8.03 1ui5B1 ARG 117 HA -0.04 0.30 -0.14 -0.75 4.34 3.71 1ui5B1 ARG 117 HB2 -0.03 0.40 0.55 -0.04 1.90 2.77 1ui5B1 ARG 117 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.74 1ui5B1 ARG 117 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.55 1ui5B1 ARG 117 HG3 -0.02 0.07 -0.32 -0.04 1.67 1.36 1ui5B1 ARG 117 HD2 -0.04 0.07 -0.12 -0.04 3.22 3.09 1ui5B1 ARG 117 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1ui5B1 LEU 120 HA -0.03 0.03 0.24 -0.75 4.35 3.83 1ui5B1 LEU 120 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1ui5B1 LEU 120 HB3 -0.05 -0.21 0.14 -0.04 1.64 1.48 1ui5B1 LEU 120 HG -0.06 0.19 0.00 -0.04 1.64 1.74 1ui5B1 LEU 120 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1ui5B1 LEU 120 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1ui5B1 PRO 121 HA -0.16 0.16 0.80 -0.51 4.44 4.73 1ui5B1 PRO 121 HB2 -0.07 -0.01 -0.01 -0.04 2.28 2.14 1ui5B1 PRO 121 HB3 -0.06 0.04 0.01 -0.04 2.02 1.97 1ui5B1 PRO 121 HG2 -0.06 0.01 -0.04 -0.04 2.03 1.91 1ui5B1 PRO 121 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1ui5B1 PRO 121 HD2 -0.05 0.08 0.17 -0.04 3.68 3.83 1ui5B1 PRO 121 HD3 -0.04 0.15 0.13 -0.04 3.65 3.86 1ui5B1 HIS 122 H -0.11 0.08 0.12 -0.55 8.41 7.96 1ui5B1 HIS 122 HA -0.12 0.20 0.51 -0.75 4.63 4.46 1ui5B1 HIS 122 HB2 -0.08 -0.06 0.13 -0.04 3.26 3.21 1ui5B1 HIS 122 HB3 -0.12 -0.04 0.07 -0.04 3.20 3.07 1ui5B1 HIS 122 HD2 -0.10 0.02 0.02 -0.04 6.97 6.87 1ui5B1 HIS 122 HE1 -0.05 0.02 0.04 -0.04 7.75 7.73 1ui5B1 PRO 123 HA -0.59 0.11 0.28 -0.51 4.44 3.73 1ui5B1 PRO 123 HB2 -0.95 0.00 0.05 -0.04 2.28 1.35 1ui5B1 PRO 123 HB3 -0.80 0.08 0.04 -0.04 2.02 1.29 1ui5B1 PRO 123 HG2 -0.22 0.14 -0.10 -0.04 2.03 1.81 1ui5B1 PRO 123 HG3 -0.17 0.08 0.07 -0.04 2.03 1.97 1ui5B1 PRO 123 HD2 -0.12 0.07 0.19 -0.04 3.68 3.78 1ui5B1 PRO 123 HD3 0.03 0.19 0.25 -0.04 3.65 4.07 1ui5B1 PHE 124 H -0.29 0.17 -0.04 -0.55 8.34 7.62 1ui5B1 PHE 124 HA -0.27 0.09 0.36 -0.75 4.62 4.04 1ui5B1 PHE 124 HB2 -0.16 0.05 0.08 -0.04 3.15 3.08 1ui5B1 PHE 124 HB3 -0.14 -0.00 -0.00 -0.04 3.06 2.87 1ui5B1 PHE 124 HD2 0.09 0.01 -0.10 -0.04 7.28 7.24 1ui5B1 PHE 124 HE2 0.08 0.03 -0.04 -0.04 7.38 7.40 1ui5B1 PHE 124 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.18 1ui5B1 THR 125 H -0.05 0.10 -0.37 -0.55 8.28 7.42 1ui5B1 THR 125 HA -0.09 0.04 0.42 -0.75 4.39 4.01 1ui5B1 THR 125 HB -0.04 0.14 0.07 -0.04 4.32 4.45 1ui5B1 THR 125 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1ui5B1 GLU 126 H -0.17 0.51 -0.13 -0.55 8.60 8.27 1ui5B1 GLU 126 HA -0.02 0.02 0.48 -0.75 4.29 4.02 1ui5B1 GLU 126 HB2 -0.04 -0.00 0.03 -0.04 2.09 2.03 1ui5B1 GLU 126 HB3 -0.14 0.14 0.11 -0.04 1.99 2.07 1ui5B1 GLU 126 HG2 0.20 0.03 -0.09 -0.04 2.34 2.43 1ui5B1 GLU 126 HG3 0.13 -0.09 -0.15 -0.04 2.34 2.19 1ui5B1 TRP 127 H -0.12 0.62 -0.03 -0.55 7.97 7.89 1ui5B1 TRP 127 HA -0.06 0.04 0.33 -0.75 4.62 4.17 1ui5B1 TRP 127 HB2 -0.18 0.03 0.09 -0.04 3.23 3.12 1ui5B1 TRP 127 HB3 -0.08 0.01 -0.00 -0.04 3.23 3.11 1ui5B1 TRP 127 HD1 -0.01 -0.07 -0.11 -0.04 7.22 6.98 1ui5B1 TRP 127 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.14 1ui5B1 TRP 127 HE3 0.16 -0.00 -0.06 -0.04 7.59 7.64 1ui5B1 TRP 127 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1ui5B1 TRP 127 HZ3 0.10 0.02 -0.05 -0.04 7.13 7.15 1ui5B1 TRP 127 HH2 0.04 0.05 -0.08 -0.04 7.19 7.16 1ui5B1 ARG 128 H -0.23 0.51 -0.26 -0.55 8.46 7.93 1ui5B1 ARG 128 HA -0.15 0.03 0.51 -0.75 4.34 3.98 1ui5B1 ARG 128 HB2 -0.74 0.04 0.08 -0.04 1.90 1.23 1ui5B1 ARG 128 HB3 -0.28 0.09 0.12 -0.04 1.80 1.69 1ui5B1 ARG 128 HG2 -0.09 -0.01 -0.18 -0.04 1.67 1.35 1ui5B1 ARG 128 HG3 -0.11 -0.06 0.06 -0.04 1.67 1.52 1ui5B1 ARG 128 HD2 -0.02 -0.09 -0.01 -0.04 3.22 3.06 1ui5B1 ARG 128 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1ui5B1 GLU 129 H -0.06 0.49 -0.14 -0.55 8.60 8.35 1ui5B1 GLU 129 HA -0.02 -0.02 0.47 -0.75 4.29 3.97 1ui5B1 GLU 129 HB2 -0.01 0.18 0.26 -0.04 2.09 2.49 1ui5B1 GLU 129 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 1ui5B1 GLU 129 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1ui5B1 GLU 129 HG3 -0.03 0.00 0.07 -0.04 2.34 2.34 1ui5B1 ILE 130 H 0.04 0.62 -0.06 -0.55 8.25 8.31 1ui5B1 ILE 130 HA 0.03 0.02 0.32 -0.75 4.18 3.80 1ui5B1 ILE 130 HB 0.06 0.07 0.08 -0.04 1.89 2.06 1ui5B1 ILE 130 HG12 0.07 0.03 0.09 -0.04 1.49 1.63 1ui5B1 ILE 130 HG13 0.14 -0.02 -0.10 -0.04 1.21 1.19 1ui5B1 ILE 130 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 1ui5B1 ILE 130 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1ui5B1 ALA 131 H 0.02 0.47 -0.24 -0.55 8.40 8.10 1ui5B1 ALA 131 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1ui5B1 ALA 131 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 1ui5B1 THR 132 H -0.01 0.73 -0.06 -0.55 8.28 8.39 1ui5B1 THR 132 HA 0.01 -0.02 0.43 -0.75 4.39 4.06 1ui5B1 THR 132 HB 0.00 -0.09 0.01 -0.04 4.32 4.20 1ui5B1 THR 132 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1ui5B1 SER 133 H 0.01 0.68 -0.15 -0.55 8.46 8.45 1ui5B1 SER 133 HA 0.01 -0.03 0.42 -0.75 4.49 4.14 1ui5B1 SER 133 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1ui5B1 SER 133 HB3 0.02 0.17 0.16 -0.04 3.93 4.24 1ui5B1 ARG 134 H 0.03 0.57 -0.17 -0.55 8.46 8.34 1ui5B1 ARG 134 HA 0.03 0.01 0.53 -0.75 4.34 4.16 1ui5B1 ARG 134 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 1ui5B1 ARG 134 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 1ui5B1 ARG 134 HG2 0.04 0.07 0.04 -0.04 1.67 1.77 1ui5B1 ARG 134 HG3 0.05 0.01 -0.03 -0.04 1.67 1.66 1ui5B1 ARG 134 HD2 0.04 -0.04 0.08 -0.04 3.22 3.26 1ui5B1 ARG 134 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1ui5B1 LEU 135 H 0.03 0.59 -0.14 -0.55 8.37 8.30 1ui5B1 LEU 135 HA 0.04 0.03 0.37 -0.75 4.35 4.04 1ui5B1 LEU 135 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 1ui5B1 LEU 135 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.53 1ui5B1 LEU 135 HG 0.07 0.10 0.04 -0.04 1.64 1.80 1ui5B1 LEU 135 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1ui5B1 LEU 135 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.87 1ui5B1 LEU 136 H 0.02 0.65 -0.12 -0.55 8.37 8.37 1ui5B1 LEU 136 HA 0.02 0.04 0.53 -0.75 4.35 4.19 1ui5B1 LEU 136 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1ui5B1 LEU 136 HB3 0.01 -0.06 0.06 -0.04 1.64 1.62 1ui5B1 LEU 136 HG 0.01 0.19 0.09 -0.04 1.64 1.89 1ui5B1 LEU 136 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1ui5B1 LEU 136 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1ui5B1 ASP 137 H 0.02 0.45 -0.24 -0.55 8.40 8.08 1ui5B1 ASP 137 HA 0.02 0.04 0.63 -0.75 4.63 4.56 1ui5B1 ASP 137 HB2 0.02 0.18 0.17 -0.04 2.71 3.04 1ui5B1 ASP 137 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1ui5B1 ALA 138 H 0.02 0.50 -0.27 -0.55 8.40 8.10 1ui5B1 ALA 138 HA 0.00 -0.07 0.46 -0.75 4.34 3.98 1ui5B1 ALA 138 HB3 -0.02 0.06 0.02 -0.04 1.41 1.43 1ui5B1 VAL 139 H 0.01 0.35 -0.38 -0.55 8.24 7.68 1ui5B1 VAL 139 HA 0.00 0.14 0.41 -0.75 4.13 3.93 1ui5B1 VAL 139 HB 0.02 0.18 0.19 -0.04 2.12 2.47 1ui5B1 VAL 139 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1ui5B1 VAL 139 HG23 0.02 0.12 -0.02 -0.04 0.95 1.02 1ui5B1 ARG 140 H 0.01 0.40 -0.09 -0.55 8.46 8.23 1ui5B1 ARG 140 HA 0.02 0.07 0.58 -0.75 4.34 4.26 1ui5B1 ARG 140 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 1ui5B1 ARG 140 HB3 0.01 -0.02 0.14 -0.04 1.80 1.90 1ui5B1 ARG 140 HG2 0.01 0.07 0.20 -0.04 1.67 1.92 1ui5B1 ARG 140 HG3 0.02 0.14 0.03 -0.04 1.67 1.82 1ui5B1 ARG 140 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1ui5B1 ARG 140 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1ui5B1 GLN 141 H 0.01 0.27 -0.53 -0.55 8.47 7.67 1ui5B1 GLN 141 HA 0.02 0.10 0.66 -0.75 4.36 4.39 1ui5B1 GLN 141 HB2 0.02 0.04 0.18 -0.04 2.15 2.34 1ui5B1 GLN 141 HB3 0.03 -0.07 0.16 -0.04 2.02 2.10 1ui5B1 GLN 141 HG2 0.02 -0.00 0.07 -0.04 2.40 2.45 1ui5B1 GLN 141 HG3 0.02 0.11 0.03 -0.04 2.39 2.52 1ui5B1 GLN 141 HE21 0.04 -0.04 0.10 -0.04 6.97 7.02 1ui5B1 GLN 141 HE22 0.03 0.06 0.04 -0.04 7.69 7.78 1ui5B1 SER 142 H 0.01 0.36 -0.50 -0.55 8.46 7.79 1ui5B1 SER 142 HA 0.01 0.13 0.33 -0.75 4.49 4.21 1ui5B1 SER 142 HB2 0.02 0.16 0.03 -0.04 3.95 4.13 1ui5B1 SER 142 HB3 0.02 -0.10 0.17 -0.04 3.93 3.99 1ui5B1 ASP 143 H -0.01 0.30 -0.25 -0.55 8.40 7.90 1ui5B1 ASP 143 HA -0.01 0.11 0.78 -0.75 4.63 4.76 1ui5B1 ASP 143 HB2 -0.06 -0.00 0.08 -0.04 2.71 2.69 1ui5B1 ASP 143 HB3 -0.22 -0.01 0.02 -0.04 2.70 2.46 1ui5B1 VAL 144 H -0.05 0.23 -0.19 -0.55 8.24 7.68 1ui5B1 VAL 144 HA -0.16 0.24 0.74 -0.75 4.13 4.19 1ui5B1 VAL 144 HB -0.02 -0.09 -0.23 -0.04 2.12 1.74 1ui5B1 VAL 144 HG13 0.00 0.08 -0.15 -0.04 0.97 0.86 1ui5B1 VAL 144 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.62 1ui5B1 HIS 145 H -0.24 0.23 0.07 -0.55 8.41 7.93 1ui5B1 HIS 145 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1ui5B1 HIS 145 HB2 0.01 0.04 0.05 -0.04 3.26 3.33 1ui5B1 HIS 145 HB3 0.01 -0.14 0.07 -0.04 3.20 3.10 1ui5B1 HIS 145 HD2 0.02 -0.03 0.00 -0.04 6.97 6.92 1ui5B1 HIS 145 HE1 0.02 0.15 -0.18 -0.04 7.75 7.70 1ui5B1 GLN 146 H 0.11 0.12 0.20 -0.55 8.47 8.36 1ui5B1 GLN 146 HA 0.05 0.15 0.48 -0.75 4.36 4.28 1ui5B1 GLN 146 HB2 0.05 -0.01 0.19 -0.04 2.15 2.34 1ui5B1 GLN 146 HB3 0.03 -0.00 0.00 -0.04 2.02 2.01 1ui5B1 GLN 146 HG2 0.03 0.01 0.12 -0.04 2.40 2.51 1ui5B1 GLN 146 HG3 0.03 0.07 0.04 -0.04 2.39 2.49 1ui5B1 GLN 146 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1ui5B1 GLN 146 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 1ui5B1 ASP 147 H 0.07 0.03 -0.24 -0.55 8.40 7.71 1ui5B1 ASP 147 HA 0.02 0.11 0.26 -0.75 4.63 4.27 1ui5B1 ASP 147 HB2 0.01 0.02 -0.00 -0.04 2.71 2.71 1ui5B1 ASP 147 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 1ui5B1 ILE 148 H 0.06 0.26 -0.70 -0.55 8.25 7.32 1ui5B1 ILE 148 HA 0.04 0.06 0.46 -0.75 4.18 3.99 1ui5B1 ILE 148 HB 0.03 -0.05 -0.17 -0.04 1.89 1.66 1ui5B1 ILE 148 HG12 0.04 0.32 -0.05 -0.04 1.49 1.76 1ui5B1 ILE 148 HG13 0.03 -0.04 -0.05 -0.04 1.21 1.11 1ui5B1 ILE 148 HG23 0.06 0.01 -0.09 -0.04 0.93 0.88 1ui5B1 ILE 148 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 1ui5B1 ASP 149 H 0.02 0.18 0.11 -0.55 8.40 8.17 1ui5B1 ASP 149 HA 0.02 0.15 0.81 -0.75 4.63 4.85 1ui5B1 ASP 149 HB2 0.02 0.13 0.12 -0.04 2.71 2.94 1ui5B1 ASP 149 HB3 0.02 -0.01 0.22 -0.04 2.70 2.89 1ui5B1 VAL 150 H 0.01 0.32 0.03 -0.55 8.24 8.05 1ui5B1 VAL 150 HA 0.01 0.11 0.25 -0.75 4.13 3.75 1ui5B1 VAL 150 HB 0.01 0.01 0.04 -0.04 2.12 2.13 1ui5B1 VAL 150 HG13 0.01 0.06 -0.03 -0.04 0.97 0.97 1ui5B1 VAL 150 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1ui5B1 ASP 151 H 0.02 0.11 -0.14 -0.55 8.40 7.84 1ui5B1 ASP 151 HA 0.02 0.10 0.38 -0.75 4.63 4.38 1ui5B1 ASP 151 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1ui5B1 ASP 151 HB3 0.04 0.05 -0.05 -0.04 2.70 2.70 1ui5B1 SER 152 H 0.04 0.10 -0.20 -0.55 8.46 7.84 1ui5B1 SER 152 HA 0.11 0.04 0.41 -0.75 4.49 4.29 1ui5B1 SER 152 HB2 0.02 0.10 0.12 -0.04 3.95 4.15 1ui5B1 SER 152 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 1ui5B1 VAL 153 H 0.01 0.37 -0.24 -0.55 8.24 7.82 1ui5B1 VAL 153 HA -0.07 0.05 0.41 -0.75 4.13 3.77 1ui5B1 VAL 153 HB -0.02 0.05 0.09 -0.04 2.12 2.19 1ui5B1 VAL 153 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 1ui5B1 VAL 153 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 1ui5B1 ALA 154 H 0.00 0.66 -0.05 -0.55 8.40 8.47 1ui5B1 ALA 154 HA -0.04 0.04 0.38 -0.75 4.34 3.96 1ui5B1 ALA 154 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1ui5B1 HIS 155 H 0.18 0.50 -0.20 -0.55 8.41 8.36 1ui5B1 HIS 155 HA 0.33 -0.01 0.38 -0.75 4.63 4.58 1ui5B1 HIS 155 HB2 0.19 0.04 0.09 -0.04 3.26 3.54 1ui5B1 HIS 155 HB3 0.06 0.06 0.12 -0.04 3.20 3.39 1ui5B1 HIS 155 HD2 0.10 -0.03 0.04 -0.04 6.97 7.03 1ui5B1 HIS 155 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 1ui5B1 THR 156 H 0.01 0.61 -0.05 -0.55 8.28 8.30 1ui5B1 THR 156 HA -0.17 -0.04 0.41 -0.75 4.39 3.84 1ui5B1 THR 156 HB -0.11 0.22 0.24 -0.04 4.32 4.63 1ui5B1 THR 156 HG23 -0.21 -0.01 -0.19 -0.04 1.22 0.77 1ui5B1 LEU 157 H -0.15 0.45 -0.30 -0.55 8.37 7.82 1ui5B1 LEU 157 HA -0.35 0.09 0.38 -0.75 4.35 3.72 1ui5B1 LEU 157 HB2 -0.18 0.09 0.17 -0.04 1.64 1.68 1ui5B1 LEU 157 HB3 -0.26 -0.01 0.00 -0.04 1.64 1.33 1ui5B1 LEU 157 HG -0.52 0.05 0.02 -0.04 1.64 1.15 1ui5B1 LEU 157 HD13 -0.36 -0.02 -0.04 -0.04 0.93 0.46 1ui5B1 LEU 157 HD23 -1.35 0.00 0.01 -0.04 0.89 -0.49 1ui5B1 VAL 158 H 0.01 0.48 -0.02 -0.55 8.24 8.16 1ui5B1 VAL 158 HA -0.03 0.03 0.44 -0.75 4.13 3.82 1ui5B1 VAL 158 HB 0.36 0.12 0.20 -0.04 2.12 2.75 1ui5B1 VAL 158 HG13 0.45 -0.03 -0.07 -0.04 0.97 1.28 1ui5B1 VAL 158 HG23 0.27 0.03 0.04 -0.04 0.95 1.25 1ui5B1 CYS 159 H -0.07 0.61 -0.22 -0.55 8.50 8.26 1ui5B1 CYS 159 HA -0.05 -0.05 0.26 -0.75 4.58 3.99 1ui5B1 CYS 159 HB2 -0.23 0.17 0.08 -0.04 2.97 2.94 1ui5B1 CYS 159 HB3 -0.15 -0.04 -0.04 -0.04 2.97 2.70 1ui5B1 SER 160 H -0.14 0.42 -0.32 -0.55 8.46 7.88 1ui5B1 SER 160 HA -0.10 0.01 0.59 -0.75 4.49 4.23 1ui5B1 SER 160 HB2 -0.15 0.01 -0.30 -0.04 3.95 3.47 1ui5B1 SER 160 HB3 -0.17 -0.00 0.04 -0.04 3.93 3.75 1ui5B1 VAL 161 H -0.12 0.38 -0.18 -0.55 8.24 7.77 1ui5B1 VAL 161 HA -0.10 0.06 0.45 -0.75 4.13 3.78 1ui5B1 VAL 161 HB -0.10 0.08 0.19 -0.04 2.12 2.25 1ui5B1 VAL 161 HG13 -0.10 -0.03 -0.06 -0.04 0.97 0.73 1ui5B1 VAL 161 HG23 -0.19 0.07 0.06 -0.04 0.95 0.85 1ui5B1 VAL 162 H -0.03 0.36 -0.04 -0.55 8.24 7.99 1ui5B1 VAL 162 HA -0.00 0.12 0.46 -0.75 4.13 3.95 1ui5B1 VAL 162 HB 0.02 -0.09 -0.24 -0.04 2.12 1.77 1ui5B1 VAL 162 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1ui5B1 VAL 162 HG23 0.04 0.07 -0.01 -0.04 0.95 1.01 1ui5B1 GLY 163 H -0.04 0.34 -0.10 -0.55 8.43 8.09 1ui5B1 GLY 163 HA2 -0.04 0.16 0.31 -0.51 4.01 3.94 1ui5B1 GLY 163 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 1ui5B1 THR 164 H -0.02 0.19 0.15 -0.55 8.28 8.05 1ui5B1 THR 164 HA -0.01 0.08 0.49 -0.75 4.39 4.18 1ui5B1 THR 164 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 1ui5B1 THR 164 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 1ui5B1 ARG 165 H -0.00 0.41 -0.26 -0.55 8.46 8.06 1ui5B1 ARG 165 HA 0.01 0.31 0.40 -0.75 4.34 4.30 1ui5B1 ARG 165 HB2 0.01 0.19 0.04 -0.04 1.90 2.09 1ui5B1 ARG 165 HB3 0.02 -0.11 0.06 -0.04 1.80 1.73 1ui5B1 ARG 165 HG2 0.01 -0.09 -0.01 -0.04 1.67 1.53 1ui5B1 ARG 165 HG3 0.00 -0.05 0.00 -0.04 1.67 1.58 1ui5B1 ARG 165 HD2 0.00 -0.01 -0.19 -0.04 3.22 2.99 1ui5B1 ARG 165 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1ui5B1 VAL 166 H 0.00 0.29 -0.89 -0.55 8.24 7.10 1ui5B1 VAL 166 HA 0.03 0.02 0.33 -0.75 4.13 3.75 1ui5B1 VAL 166 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 1ui5B1 VAL 166 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 1ui5B1 VAL 166 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.85 1ui5B1 VAL 167 H 0.00 0.38 -0.40 -0.55 8.24 7.68 1ui5B1 VAL 167 HA 0.00 0.16 0.78 -0.75 4.13 4.32 1ui5B1 VAL 167 HB -0.00 -0.04 0.17 -0.04 2.12 2.21 1ui5B1 VAL 167 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1ui5B1 VAL 167 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1ui5B1 GLY 168 H 0.02 0.40 -0.34 -0.55 8.43 7.96 1ui5B1 GLY 168 HA2 0.02 0.19 0.43 -0.51 4.01 4.14 1ui5B1 GLY 168 HA3 0.01 0.06 0.58 -0.51 4.01 4.15 1ui5B1 GLY 169 H 0.03 0.61 0.13 -0.55 8.43 8.65 1ui5B1 GLY 169 HA2 0.02 0.09 0.49 -0.51 4.01 4.10 1ui5B1 GLY 169 HA3 0.03 0.00 0.25 -0.51 4.01 3.78 1ui5B1 THR 170 H 0.01 0.11 -0.24 -0.55 8.28 7.61 1ui5B1 THR 170 HA 0.01 0.18 0.67 -0.75 4.39 4.49 1ui5B1 THR 170 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1ui5B1 THR 170 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1ui5B1 LEU 171 H 0.01 0.32 -0.29 -0.55 8.37 7.86 1ui5B1 LEU 171 HA 0.00 0.00 0.39 -0.75 4.35 3.99 1ui5B1 LEU 171 HB2 0.00 0.13 -0.15 -0.04 1.64 1.57 1ui5B1 LEU 171 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.50 1ui5B1 LEU 171 HG 0.01 -0.04 0.02 -0.04 1.64 1.58 1ui5B1 LEU 171 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.85 1ui5B1 LEU 171 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1ui5B1 GLU 172 H 0.00 0.28 -0.50 -0.55 8.60 7.84 1ui5B1 GLU 172 HA 0.00 0.14 0.60 -0.75 4.29 4.27 1ui5B1 GLU 172 HB2 -0.00 -0.13 -0.16 -0.04 2.09 1.76 1ui5B1 GLU 172 HB3 0.00 0.12 -0.13 -0.04 1.99 1.93 1ui5B1 GLU 172 HG2 -0.00 0.15 0.13 -0.04 2.34 2.58 1ui5B1 GLU 172 HG3 -0.01 -0.16 -0.03 -0.04 2.34 2.10 1ui5B1 PRO 173 HA 0.01 0.02 0.63 -0.51 4.44 4.59 1ui5B1 PRO 173 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1ui5B1 PRO 173 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1ui5B1 PRO 173 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 1ui5B1 PRO 173 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 1ui5B1 PRO 173 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 1ui5B1 PRO 173 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 1ui5B1 ALA 174 H 0.01 0.08 0.22 -0.55 8.40 8.16 1ui5B1 ALA 174 HA 0.01 0.06 0.54 -0.75 4.34 4.20 1ui5B1 ALA 174 HB3 0.01 0.03 0.17 -0.04 1.41 1.59 1ui5B1 GLY 175 H 0.01 0.16 0.22 -0.55 8.43 8.27 1ui5B1 GLY 175 HA2 0.01 0.04 0.40 -0.51 4.01 3.96 1ui5B1 GLY 175 HA3 0.01 0.19 0.57 -0.51 4.01 4.27 1ui5B1 ARG 176 H 0.00 0.28 -0.18 -0.55 8.46 8.01 1ui5B1 ARG 176 HA 0.01 0.15 0.84 -0.75 4.34 4.59 1ui5B1 ARG 176 HB2 -0.00 0.12 0.04 -0.04 1.90 2.01 1ui5B1 ARG 176 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.84 1ui5B1 ARG 176 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1ui5B1 ARG 176 HG3 0.01 0.04 -0.19 -0.04 1.67 1.49 1ui5B1 ARG 176 HD2 0.00 0.19 0.01 -0.04 3.22 3.37 1ui5B1 ARG 176 HD3 0.00 -0.06 0.01 -0.04 3.22 3.14 1ui5B1 GLU 177 H -0.00 0.01 -0.18 -0.55 8.60 7.88 1ui5B1 GLU 177 HA -0.03 0.20 0.44 -0.75 4.29 4.14 1ui5B1 GLU 177 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.07 1ui5B1 GLU 177 HB3 -0.05 0.01 0.00 -0.04 1.99 1.91 1ui5B1 GLU 177 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1ui5B1 GLU 177 HG3 -0.03 0.47 0.14 -0.04 2.34 2.88 1ui5B1 PRO 178 HA 0.05 0.12 0.36 -0.51 4.44 4.46 1ui5B1 PRO 178 HB2 0.10 0.03 -0.07 -0.04 2.28 2.29 1ui5B1 PRO 178 HB3 0.19 0.07 0.04 -0.04 2.02 2.29 1ui5B1 PRO 178 HG2 0.05 0.08 0.01 -0.04 2.03 2.13 1ui5B1 PRO 178 HG3 0.07 0.09 -0.09 -0.04 2.03 2.05 1ui5B1 PRO 178 HD2 0.02 0.18 -0.36 -0.04 3.68 3.48 1ui5B1 PRO 178 HD3 0.02 0.01 -0.07 -0.04 3.65 3.57 1ui5B1 ARG 179 H 0.03 0.19 -0.35 -0.55 8.46 7.78 1ui5B1 ARG 179 HA 0.04 0.06 0.43 -0.75 4.34 4.12 1ui5B1 ARG 179 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 1ui5B1 ARG 179 HB3 0.01 0.06 0.03 -0.04 1.80 1.85 1ui5B1 ARG 179 HG2 0.04 -0.00 0.03 -0.04 1.67 1.69 1ui5B1 ARG 179 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1ui5B1 ARG 179 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1ui5B1 ARG 179 HD3 0.02 0.01 -0.11 -0.04 3.22 3.10 1ui5B1 ARG 180 H -0.03 0.51 -0.04 -0.55 8.46 8.34 1ui5B1 ARG 180 HA -0.05 -0.05 0.34 -0.75 4.34 3.83 1ui5B1 ARG 180 HB2 -0.06 0.19 0.15 -0.04 1.90 2.14 1ui5B1 ARG 180 HB3 -0.07 -0.01 0.06 -0.04 1.80 1.73 1ui5B1 ARG 180 HG2 -0.03 -0.12 0.04 -0.04 1.67 1.52 1ui5B1 ARG 180 HG3 -0.03 0.10 0.06 -0.04 1.67 1.77 1ui5B1 ARG 180 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.12 1ui5B1 ARG 180 HD3 -0.02 -0.11 -0.01 -0.04 3.22 3.04 1ui5B1 LEU 181 H -0.10 0.48 -0.24 -0.55 8.37 7.97 1ui5B1 LEU 181 HA -0.22 -0.00 0.31 -0.75 4.35 3.69 1ui5B1 LEU 181 HB2 -0.24 -0.00 -0.02 -0.04 1.64 1.34 1ui5B1 LEU 181 HB3 -0.28 0.05 0.06 -0.04 1.64 1.43 1ui5B1 LEU 181 HG -0.55 0.01 -0.28 -0.04 1.64 0.77 1ui5B1 LEU 181 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.61 1ui5B1 LEU 181 HD23 -0.73 -0.03 -0.27 -0.04 0.89 -0.18 1ui5B1 ALA 182 H -0.02 0.39 -0.30 -0.55 8.40 7.93 1ui5B1 ALA 182 HA 0.20 0.00 0.35 -0.75 4.34 4.14 1ui5B1 ALA 182 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 1ui5B1 GLU 183 H -0.17 0.48 -0.26 -0.55 8.60 8.10 1ui5B1 GLU 183 HA -0.38 -0.05 0.26 -0.75 4.29 3.37 1ui5B1 GLU 183 HB2 -0.06 0.04 0.10 -0.04 2.09 2.13 1ui5B1 GLU 183 HB3 -0.08 0.21 0.16 -0.04 1.99 2.24 1ui5B1 GLU 183 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1ui5B1 GLU 183 HG3 0.01 -0.06 0.10 -0.04 2.34 2.36 1ui5B1 TRP 185 HA -0.01 -0.13 0.33 -0.75 4.62 4.05 1ui5B1 TRP 185 HB2 -0.04 0.15 0.12 -0.04 3.23 3.41 1ui5B1 TRP 185 HB3 0.09 -0.07 -0.10 -0.04 3.23 3.11 1ui5B1 TRP 185 HD1 -0.23 0.05 -0.15 -0.04 7.22 6.84 1ui5B1 TRP 185 HE1 -0.19 -0.04 -0.08 -0.04 10.20 9.86 1ui5B1 TRP 185 HE3 0.00 -0.08 0.02 -0.04 7.59 7.49 1ui5B1 TRP 185 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.35 1ui5B1 TRP 185 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.95 1ui5B1 TRP 185 HH2 -0.05 -0.04 -0.02 -0.04 7.19 7.04 1ui5B1 TYR 186 H 0.04 0.69 -0.54 -0.55 8.29 7.92 1ui5B1 TYR 186 HA 0.14 -0.02 0.49 -0.75 4.56 4.41 1ui5B1 TYR 186 HB2 0.08 0.17 0.13 -0.04 3.06 3.40 1ui5B1 TYR 186 HB3 0.08 -0.11 0.05 -0.04 2.98 2.95 1ui5B1 TYR 186 HD2 0.10 -0.07 -0.01 -0.04 7.15 7.14 1ui5B1 TYR 186 HE2 0.07 -0.08 -0.11 -0.04 6.85 6.69 1ui5B1 ILE 187 H 0.13 0.49 0.23 -0.55 8.25 8.55 1ui5B1 ILE 187 HA 0.10 0.02 0.39 -0.75 4.18 3.93 1ui5B1 ILE 187 HB 0.01 0.07 0.03 -0.04 1.89 1.95 1ui5B1 ILE 187 HG12 0.05 -0.07 0.02 -0.04 1.49 1.45 1ui5B1 ILE 187 HG13 0.09 0.07 0.05 -0.04 1.21 1.38 1ui5B1 ILE 187 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 1ui5B1 ILE 187 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1ui5B1 LEU 188 H 0.05 0.18 -0.19 -0.55 8.37 7.85 1ui5B1 LEU 188 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 1ui5B1 LEU 188 HB2 0.08 0.16 0.11 -0.04 1.64 1.94 1ui5B1 LEU 188 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.55 1ui5B1 LEU 188 HG -0.17 -0.03 -0.02 -0.04 1.64 1.38 1ui5B1 LEU 188 HD13 -0.68 0.02 -0.02 -0.04 0.93 0.22 1ui5B1 LEU 188 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 1ui5B1 ILE 189 H 0.22 0.58 -0.24 -0.55 8.25 8.26 1ui5B1 ILE 189 HA 0.12 0.04 0.34 -0.75 4.18 3.93 1ui5B1 ILE 189 HB 0.21 0.05 0.13 -0.04 1.89 2.24 1ui5B1 ILE 189 HG12 0.13 -0.09 -0.04 -0.04 1.49 1.46 1ui5B1 ILE 189 HG13 0.39 0.08 0.03 -0.04 1.21 1.66 1ui5B1 ILE 189 HG23 0.12 -0.04 -0.15 -0.04 0.93 0.83 1ui5B1 ILE 189 HD13 0.23 -0.05 -0.34 -0.04 0.88 0.67 1ui5B1 ARG 190 H 0.12 0.50 -0.07 -0.55 8.46 8.46 1ui5B1 ARG 190 HA 0.07 -0.04 0.48 -0.75 4.34 4.09 1ui5B1 ARG 190 HB2 0.08 0.14 0.17 -0.04 1.90 2.25 1ui5B1 ARG 190 HB3 0.06 -0.10 0.01 -0.04 1.80 1.73 1ui5B1 ARG 190 HG2 0.05 -0.09 0.06 -0.04 1.67 1.65 1ui5B1 ARG 190 HG3 0.08 0.12 0.10 -0.04 1.67 1.94 1ui5B1 ARG 190 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 1ui5B1 ARG 190 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1ui5B1 GLY 191 H 0.07 0.31 -0.55 -0.55 8.43 7.73 1ui5B1 GLY 191 HA2 0.08 0.02 0.25 -0.51 4.01 3.84 1ui5B1 GLY 191 HA3 0.06 -0.04 0.17 -0.51 4.01 3.69 1ui5B1 VAL 193 HA -0.21 0.07 0.31 -0.75 4.13 3.55 1ui5B1 VAL 193 HB 0.02 0.09 0.13 -0.04 2.12 2.32 1ui5B1 VAL 193 HG13 0.04 0.02 -0.16 -0.04 0.97 0.84 1ui5B1 VAL 193 HG23 -0.09 0.03 0.11 -0.04 0.95 0.95 1ui5B1 PRO 194 HA 0.12 0.04 0.39 -0.51 4.44 4.49 1ui5B1 PRO 194 HB2 0.03 -0.15 0.00 -0.04 2.28 2.13 1ui5B1 PRO 194 HB3 0.08 -0.01 0.11 -0.04 2.02 2.17 1ui5B1 PRO 194 HG2 -0.02 0.25 0.09 -0.04 2.03 2.31 1ui5B1 PRO 194 HG3 -0.07 -0.01 -0.05 -0.04 2.03 1.85 1ui5B1 PRO 194 HD2 -0.10 0.20 0.06 -0.04 3.68 3.80 1ui5B1 PRO 194 HD3 -0.34 0.03 -0.17 -0.04 3.65 3.13 1ui5B1 VAL 195 H 0.09 0.13 0.20 -0.55 8.24 8.11 1ui5B1 VAL 195 HA 0.05 0.17 0.39 -0.75 4.13 3.99 1ui5B1 VAL 195 HB 0.06 0.08 0.18 -0.04 2.12 2.39 1ui5B1 VAL 195 HG13 0.04 -0.01 0.03 -0.04 0.97 1.00 1ui5B1 VAL 195 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1ui5B1 THR 196 H 0.04 0.09 -0.25 -0.55 8.28 7.61 1ui5B1 THR 196 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1ui5B1 THR 196 HB 0.02 0.03 0.07 -0.04 4.32 4.40 1ui5B1 THR 196 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 1ui5B1 ARG 197 H 0.05 0.44 -0.40 -0.55 8.46 8.00 1ui5B1 ARG 197 HA 0.03 0.15 0.90 -0.75 4.34 4.66 1ui5B1 ARG 197 HB2 0.09 0.16 -0.00 -0.04 1.90 2.11 1ui5B1 ARG 197 HB3 0.20 -0.04 0.09 -0.04 1.80 2.00 1ui5B1 ARG 197 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.64 1ui5B1 ARG 197 HG3 0.04 -0.11 -0.39 -0.04 1.67 1.18 1ui5B1 ARG 197 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1ui5B1 ARG 197 HD3 0.07 0.02 -0.01 -0.04 3.22 3.26 1ui5B1 ARG 198 H 0.06 0.27 -0.09 -0.55 8.46 8.14 1ui5B1 ARG 198 HA 0.13 0.14 0.29 -0.75 4.34 4.14 1ui5B1 ARG 198 HB2 0.04 -0.05 0.12 -0.04 1.90 1.97 1ui5B1 ARG 198 HB3 0.06 -0.05 -0.11 -0.04 1.80 1.66 1ui5B1 ARG 198 HG2 0.06 0.16 -0.09 -0.04 1.67 1.75 1ui5B1 ARG 198 HG3 0.05 -0.02 -0.13 -0.04 1.67 1.54 1ui5B1 ARG 198 HD2 0.05 -0.16 0.01 -0.04 3.22 3.08 1ui5B1 ARG 198 HD3 0.06 -0.04 -0.08 -0.04 3.22 3.11 1ui5B1 ALA 199 H 0.02 0.20 -0.15 -0.55 8.40 7.92 1ui5B1 ALA 199 HA -0.01 0.04 0.27 -0.75 4.34 3.90 1ui5B1 ALA 199 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1ui5B1 ARG 200 H -0.05 0.23 -0.42 -0.55 8.46 7.66 1ui5B1 ARG 200 HA -0.13 0.03 0.36 -0.75 4.34 3.85 1ui5B1 ARG 200 HB2 -0.15 -0.03 0.07 -0.04 1.90 1.75 1ui5B1 ARG 200 HB3 -0.27 0.16 0.10 -0.04 1.80 1.76 1ui5B1 ARG 200 HG2 -0.25 -0.03 0.04 -0.04 1.67 1.39 1ui5B1 ARG 200 HG3 -0.26 -0.01 0.01 -0.04 1.67 1.37 1ui5B1 ARG 200 HD2 -1.38 0.06 -0.12 -0.04 3.22 1.73 1ui5B1 ARG 200 HD3 -0.79 -0.02 -0.50 -0.04 3.22 1.88 1ui5B1 TYR 201 H 0.02 0.41 -0.10 -0.55 8.29 8.07 1ui5B1 TYR 201 HA -0.08 0.04 0.60 -0.75 4.56 4.37 1ui5B1 TYR 201 HB2 -0.02 0.14 0.15 -0.04 3.06 3.29 1ui5B1 TYR 201 HB3 -0.05 0.01 0.02 -0.04 2.98 2.92 1ui5B1 TYR 201 HD2 -0.10 0.13 -0.01 -0.04 7.15 7.13 1ui5B1 TYR 201 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.66 1ui5B1 VAL 202 H 0.07 0.58 -0.05 -0.55 8.24 8.28 1ui5B1 VAL 202 HA 0.12 0.08 0.48 -0.75 4.13 4.06 1ui5B1 VAL 202 HB -0.01 0.04 0.07 -0.04 2.12 2.17 1ui5B1 VAL 202 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 1ui5B1 VAL 202 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 1ui5B1 THR 203 H -0.03 0.50 -0.09 -0.55 8.28 8.11 1ui5B1 THR 203 HA -0.04 0.03 0.53 -0.75 4.39 4.16 1ui5B1 THR 203 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 1ui5B1 THR 203 HG23 -0.05 0.02 0.04 -0.04 1.22 1.20 1ui5B1 LEU 204 H -0.07 0.37 -0.28 -0.55 8.37 7.85 1ui5B1 LEU 204 HA -0.11 0.02 0.57 -0.75 4.35 4.07 1ui5B1 LEU 204 HB2 -0.16 0.02 0.16 -0.04 1.64 1.61 1ui5B1 LEU 204 HB3 -0.08 0.08 0.21 -0.04 1.64 1.80 1ui5B1 LEU 204 HG -0.18 0.03 -0.20 -0.04 1.64 1.25 1ui5B1 LEU 204 HD13 -0.18 -0.02 0.05 -0.04 0.93 0.75 1ui5B1 LEU 204 HD23 -0.11 0.01 0.00 -0.04 0.89 0.75 1ui5B1 ALA 205 H 0.02 0.61 -0.13 -0.55 8.40 8.36 1ui5B1 ALA 205 HA -0.08 0.04 0.47 -0.75 4.34 4.01 1ui5B1 ALA 205 HB3 0.25 0.04 0.08 -0.04 1.41 1.74 1ui5B1 ALA 206 H 0.13 0.48 -0.13 -0.55 8.40 8.33 1ui5B1 ALA 206 HA 0.20 0.03 0.44 -0.75 4.34 4.25 1ui5B1 ALA 206 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1ui5B1 ARG 207 H -0.07 0.44 -0.36 -0.55 8.46 7.92 1ui5B1 ARG 207 HA -0.07 -0.01 0.43 -0.75 4.34 3.93 1ui5B1 ARG 207 HB2 -0.08 0.05 0.13 -0.04 1.90 1.96 1ui5B1 ARG 207 HB3 -0.13 0.12 0.20 -0.04 1.80 1.95 1ui5B1 ARG 207 HG2 -0.11 -0.01 -0.19 -0.04 1.67 1.32 1ui5B1 ARG 207 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.52 1ui5B1 ARG 207 HD2 -0.07 -0.06 -0.02 -0.04 3.22 3.03 1ui5B1 ARG 207 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.10 1ui5B1 LEU 208 H -0.30 0.64 -0.00 -0.55 8.37 8.16 1ui5B1 LEU 208 HA -0.33 0.01 0.40 -0.75 4.35 3.68 1ui5B1 LEU 208 HB2 -1.19 0.07 0.14 -0.04 1.64 0.62 1ui5B1 LEU 208 HB3 -1.04 -0.03 0.02 -0.04 1.64 0.55 1ui5B1 LEU 208 HG -0.31 0.07 0.11 -0.04 1.64 1.47 1ui5B1 LEU 208 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 1ui5B1 LEU 208 HD23 -0.22 -0.02 0.02 -0.04 0.89 0.63 1ui5B1 GLU 209 H -0.44 0.49 -0.23 -0.55 8.60 7.88 1ui5B1 GLU 209 HA -0.04 -0.00 0.43 -0.75 4.29 3.92 1ui5B1 GLU 209 HB2 0.08 0.11 0.11 -0.04 2.09 2.35 1ui5B1 GLU 209 HB3 0.02 0.11 0.07 -0.04 1.99 2.15 1ui5B1 GLU 209 HG2 0.08 -0.09 -0.15 -0.04 2.34 2.14 1ui5B1 GLU 209 HG3 0.19 0.13 -0.14 -0.04 2.34 2.48 1ui5B1 GLN 210 H -0.08 0.38 -0.19 -0.55 8.47 8.04 1ui5B1 GLN 210 HA -0.01 0.01 0.49 -0.75 4.36 4.09 1ui5B1 GLN 210 HB2 -0.05 0.09 0.14 -0.04 2.15 2.30 1ui5B1 GLN 210 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 1ui5B1 GLN 210 HG2 -0.01 0.22 0.10 -0.04 2.40 2.67 1ui5B1 GLN 210 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.27 1ui5B1 GLN 210 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1ui5B1 GLN 210 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 1ui5B1 GLU 211 H -0.11 0.52 -0.09 -0.55 8.60 8.38 1ui5B1 GLU 211 HA -0.04 -0.01 0.43 -0.75 4.29 3.92 1ui5B1 GLU 211 HB2 -0.12 0.08 0.09 -0.04 2.09 2.10 1ui5B1 GLU 211 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 1ui5B1 GLU 211 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.19 1ui5B1 GLU 211 HG3 -0.08 0.09 0.03 -0.04 2.34 2.34 1ui5B1 THR 212 H -0.06 0.21 -0.50 -0.55 8.28 7.38 1ui5B1 THR 212 HA 0.01 0.05 0.71 -0.75 4.39 4.41 1ui5B1 THR 212 HB 0.08 -0.06 0.19 -0.04 4.32 4.49 1ui5B1 THR 212 HG23 0.14 -0.03 -0.10 -0.04 1.22 1.18 1ui5B1 GLY 213 H 0.03 0.51 0.09 -0.55 8.43 8.52 1ui5B1 GLY 213 HA2 0.04 0.01 0.11 -0.51 4.01 3.66 1ui5B1 GLY 213 HA3 0.04 0.01 0.21 -0.51 4.01 3.76