============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 2 0.900 93.657 -13.662 23.080 -99.200 -91.000 HIS 7 0.900 100.092 -0.794 23.428 -99.200 -91.000 TYR 13 0.840 114.968 -5.198 27.850 -99.200 -91.000 TRP 24 1.040 108.614 -0.314 25.964 -99.200 -91.000 TRP6 24 1.020 106.936 0.027 27.609 -99.200 -91.000 PHE 26 1.000 114.671 2.220 26.656 -99.200 -91.000 TYR 36 0.840 120.040 -5.084 35.181 -99.200 -91.000 TRP 51 1.040 107.154 7.848 30.606 -99.200 -91.000 TRP6 51 1.020 104.965 7.611 31.483 -99.200 -91.000 HIS 53 0.900 108.882 4.625 20.735 -99.200 -91.000 PHE 57 1.000 94.121 4.862 20.800 -99.200 -91.000 TRP 61 1.040 94.382 -1.866 29.841 -99.200 -91.000 TRP6 61 1.020 95.471 -1.652 31.928 -99.200 -91.000 HIS 64 0.900 100.540 -11.361 33.561 -99.200 -91.000 HIS 66 0.900 111.162 -10.952 35.907 -99.200 -91.000 PHE 67 1.000 108.379 -5.886 41.448 -99.200 -91.000 HIS 70 0.900 118.805 -5.251 42.680 -99.200 -91.000 HIS 78 0.900 114.389 -0.108 52.481 -99.200 -91.000 TRP 85 1.040 103.955 6.484 36.288 -99.200 -91.000 TRP6 85 1.020 102.940 7.912 37.884 -99.200 -91.000 TYR 86 0.840 95.693 3.475 30.376 -99.200 -91.000 PHE 97 1.000 106.504 6.278 44.840 -99.200 -91.000 PHE 103 1.000 98.935 10.478 38.947 -99.200 -91.000 HIS 104 0.900 95.154 15.476 33.668 -99.200 -91.000 PHE 109 1.000 101.640 6.296 43.395 -99.200 -91.000 TYR 113 0.840 112.124 6.162 54.785 -99.200 -91.000 PHE 123 1.000 104.995 2.257 53.992 -99.200 -91.000 TYR 125 0.840 99.780 0.149 51.780 -99.200 -91.000 TYR 137 0.840 102.737 9.651 46.855 -99.200 -91.000 HIS 139 0.900 106.647 12.648 47.619 -99.200 -91.000 TRP 145 1.040 96.869 13.663 53.045 -99.200 -91.000 TRP6 145 1.020 96.273 13.086 55.264 -99.200 -91.000 PHE 155 1.000 107.849 -3.750 46.714 -99.200 -91.000 HIS 160 0.900 111.570 -15.786 45.927 -99.200 -91.000 PHE 163 1.000 107.597 -12.967 37.620 -99.200 -91.000 TYR 168 0.840 90.292 -0.009 33.791 -99.200 -91.000 TRP 185 1.040 99.030 -13.893 38.478 -99.200 -91.000 TRP6 185 1.020 100.913 -12.465 38.446 -99.200 -91.000 TYR 200 0.840 94.665 8.899 29.973 -99.200 -91.000 TYR 201 0.840 101.268 8.321 25.267 -99.200 -91.000 PHE 202 1.000 99.350 0.079 29.506 -99.200 -91.000 HIS 215 0.900 114.013 1.999 43.109 -99.200 -91.000 PHE 223 1.000 99.906 -11.500 28.623 -99.200 -91.000 HIS 229 0.900 83.593 -3.598 26.477 -99.200 -91.000 TRP 233 1.040 84.639 3.084 25.153 -99.200 -91.000 TRP6 233 1.020 84.755 1.653 27.044 -99.200 -91.000 PHE 242 1.000 85.133 6.614 45.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dupA1 GLU 52 HA -0.11 -0.03 0.19 -0.75 4.29 3.58 2dupA1 GLU 52 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 2dupA1 GLU 52 HB3 0.14 -0.29 0.10 -0.04 1.99 1.91 2dupA1 GLU 52 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 2dupA1 GLU 52 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 2dupA1 HIS 53 H 0.13 0.10 0.09 -0.55 8.41 8.18 2dupA1 HIS 53 HA 0.09 0.26 0.84 -0.75 4.63 5.07 2dupA1 HIS 53 HB2 0.15 -0.02 0.14 -0.04 3.26 3.49 2dupA1 HIS 53 HB3 0.11 0.03 0.25 -0.04 3.20 3.56 2dupA1 HIS 53 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 2dupA1 HIS 53 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 2dupA1 LEU 54 H 0.17 0.03 -0.17 -0.55 8.37 7.85 2dupA1 LEU 54 HA -0.19 0.13 0.54 -0.75 4.35 4.07 2dupA1 LEU 54 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 2dupA1 LEU 54 HB3 0.01 0.03 0.04 -0.04 1.64 1.67 2dupA1 LEU 54 HG -0.13 -0.00 -0.39 -0.04 1.64 1.08 2dupA1 LEU 54 HD13 -0.48 0.02 -0.11 -0.04 0.93 0.32 2dupA1 LEU 54 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2dupA1 LYS 55 H -0.09 0.80 0.38 -0.55 8.42 8.96 2dupA1 LYS 55 HA 0.01 0.14 0.92 -0.75 4.32 4.63 2dupA1 LYS 55 HB2 0.10 0.01 0.17 -0.04 1.87 2.11 2dupA1 LYS 55 HB3 0.06 -0.06 0.07 -0.04 1.79 1.82 2dupA1 LYS 55 HG2 0.10 0.09 -0.05 -0.04 1.46 1.56 2dupA1 LYS 55 HG3 0.17 -0.03 -0.02 -0.04 1.46 1.53 2dupA1 LYS 55 HD2 0.12 -0.02 -0.00 -0.04 1.69 1.75 2dupA1 LYS 55 HD3 0.07 -0.05 0.03 -0.04 1.68 1.70 2dupA1 LYS 55 HE2 0.07 0.19 -0.20 -0.04 2.99 3.01 2dupA1 LYS 55 HE3 0.12 0.03 -0.14 -0.04 2.99 2.97 2dupA1 ARG 56 H -0.03 0.27 0.05 -0.55 8.46 8.20 2dupA1 ARG 56 HA -0.01 0.07 0.35 -0.75 4.34 4.01 2dupA1 ARG 56 HB2 -0.01 0.05 0.07 -0.04 1.90 1.97 2dupA1 ARG 56 HB3 -0.02 -0.00 0.09 -0.04 1.80 1.82 2dupA1 ARG 56 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2dupA1 ARG 56 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 2dupA1 ARG 56 HD2 0.03 -0.04 0.07 -0.04 3.22 3.24 2dupA1 ARG 56 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2dupA1 GLU 57 H -0.12 0.05 -0.13 -0.55 8.60 7.86 2dupA1 GLU 57 HA -0.13 0.14 0.50 -0.75 4.29 4.05 2dupA1 GLU 57 HB2 -0.23 0.06 0.14 -0.04 2.09 2.01 2dupA1 GLU 57 HB3 -0.15 -0.03 0.10 -0.04 1.99 1.88 2dupA1 GLU 57 HG2 -0.98 0.06 -0.24 -0.04 2.34 1.14 2dupA1 GLU 57 HG3 -0.45 0.05 -0.05 -0.04 2.34 1.85 2dupA1 HIS 58 H -0.09 0.29 -0.50 -0.55 8.41 7.57 2dupA1 HIS 58 HA -0.22 0.21 0.87 -0.75 4.63 4.74 2dupA1 HIS 58 HB2 -0.10 0.02 0.06 -0.04 3.26 3.20 2dupA1 HIS 58 HB3 -0.12 -0.03 0.17 -0.04 3.20 3.18 2dupA1 HIS 58 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.87 2dupA1 HIS 58 HE1 0.02 0.21 -0.38 -0.04 7.75 7.55 2dupA1 SER 59 H 0.12 0.40 -0.15 -0.55 8.46 8.28 2dupA1 SER 59 HA 0.27 0.21 1.03 -0.75 4.49 5.25 2dupA1 SER 59 HB2 0.08 -0.01 0.11 -0.04 3.95 4.09 2dupA1 SER 59 HB3 0.04 0.08 0.27 -0.04 3.93 4.29 2dupA1 LEU 60 H 0.12 0.60 0.39 -0.55 8.37 8.93 2dupA1 LEU 60 HA 0.20 0.14 0.87 -0.75 4.35 4.81 2dupA1 LEU 60 HB2 -1.48 0.06 -0.06 -0.04 1.64 0.12 2dupA1 LEU 60 HB3 -0.44 -0.15 0.14 -0.04 1.64 1.16 2dupA1 LEU 60 HG -0.05 0.06 -0.31 -0.04 1.64 1.30 2dupA1 LEU 60 HD13 -0.67 0.00 -0.07 -0.04 0.93 0.15 2dupA1 LEU 60 HD23 -0.50 -0.02 -0.23 -0.04 0.89 0.10 2dupA1 ILE 61 H 0.25 0.25 0.08 -0.55 8.25 8.28 2dupA1 ILE 61 HA 0.10 0.13 0.90 -0.75 4.18 4.57 2dupA1 ILE 61 HB 0.07 0.01 -0.09 -0.04 1.89 1.84 2dupA1 ILE 61 HG12 0.08 0.04 -0.26 -0.04 1.49 1.31 2dupA1 ILE 61 HG13 0.10 -0.11 -0.59 -0.04 1.21 0.57 2dupA1 ILE 61 HG23 0.02 0.06 -0.11 -0.04 0.93 0.86 2dupA1 ILE 61 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 2dupA1 LYS 62 H -0.13 0.14 0.10 -0.55 8.42 7.98 2dupA1 LYS 62 HA -0.76 -0.07 0.53 -0.75 4.32 3.27 2dupA1 LYS 62 HB2 -0.17 -0.04 0.07 -0.04 1.87 1.69 2dupA1 LYS 62 HB3 -0.34 0.09 0.12 -0.04 1.79 1.62 2dupA1 LYS 62 HG2 -0.80 0.00 -0.03 -0.04 1.46 0.59 2dupA1 LYS 62 HG3 -0.14 -0.04 0.08 -0.04 1.46 1.32 2dupA1 LYS 62 HD2 -0.16 0.06 0.17 -0.04 1.69 1.71 2dupA1 LYS 62 HD3 -0.06 0.05 0.02 -0.04 1.68 1.65 2dupA1 LYS 62 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 2dupA1 LYS 62 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 2dupA1 PRO 63 HA -0.32 0.05 0.45 -0.51 4.44 4.11 2dupA1 PRO 63 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 2dupA1 PRO 63 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 2dupA1 PRO 63 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 2dupA1 PRO 63 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2dupA1 PRO 63 HD2 -0.04 0.04 0.24 -0.04 3.68 3.88 2dupA1 PRO 63 HD3 -0.06 0.16 0.32 -0.04 3.65 4.03 2dupA1 TYR 64 H -0.30 0.10 0.14 -0.55 8.29 7.67 2dupA1 TYR 64 HA 0.06 0.23 0.43 -0.75 4.56 4.53 2dupA1 TYR 64 HB2 0.03 -0.06 0.08 -0.04 3.06 3.07 2dupA1 TYR 64 HB3 0.13 0.03 0.01 -0.04 2.98 3.11 2dupA1 TYR 64 HD2 -0.03 -0.04 -0.12 -0.04 7.15 6.91 2dupA1 TYR 64 HE2 -0.06 0.12 -0.29 -0.04 6.85 6.58 2dupA1 GLN 65 H 0.20 0.13 0.26 -0.55 8.47 8.52 2dupA1 GLN 65 HA 0.09 -0.03 0.34 -0.75 4.36 4.00 2dupA1 GLN 65 HB2 0.08 0.04 0.14 -0.04 2.15 2.37 2dupA1 GLN 65 HB3 0.13 -0.04 0.21 -0.04 2.02 2.28 2dupA1 GLN 65 HG2 0.06 0.36 -0.14 -0.04 2.40 2.64 2dupA1 GLN 65 HG3 0.06 -0.18 -0.09 -0.04 2.39 2.14 2dupA1 GLN 65 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.84 2dupA1 GLN 65 HE22 0.02 0.52 0.05 -0.04 7.69 8.24 2dupA1 GLY 66 H 0.07 0.03 0.03 -0.55 8.43 8.01 2dupA1 GLY 66 HA2 0.06 0.12 -0.03 -0.51 4.01 3.66 2dupA1 GLY 66 HA3 0.09 0.08 -0.21 -0.51 4.01 3.47 2dupA1 VAL 67 H 0.09 0.15 -0.29 -0.55 8.24 7.64 2dupA1 VAL 67 HA 0.03 0.21 0.64 -0.75 4.13 4.25 2dupA1 VAL 67 HB 0.07 0.00 0.05 -0.04 2.12 2.21 2dupA1 VAL 67 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 2dupA1 VAL 67 HG23 0.07 0.04 -0.19 -0.04 0.95 0.84 2dupA1 GLY 68 H 0.03 0.10 0.03 -0.55 8.43 8.04 2dupA1 GLY 68 HA2 -0.00 0.22 0.73 -0.51 4.01 4.45 2dupA1 GLY 68 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 2dupA1 SER 69 H 0.02 0.40 -0.51 -0.55 8.46 7.83 2dupA1 SER 69 HA 0.01 0.17 0.69 -0.75 4.49 4.60 2dupA1 SER 69 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 2dupA1 SER 69 HB3 0.02 0.04 -0.38 -0.04 3.93 3.56 2dupA1 SER 70 H 0.02 0.09 0.13 -0.55 8.46 8.15 2dupA1 SER 70 HA 0.03 0.25 0.64 -0.75 4.49 4.65 2dupA1 SER 70 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2dupA1 SER 70 HB3 0.02 -0.00 0.06 -0.04 3.93 3.96 2dupA1 SER 71 H 0.03 -0.12 -0.12 -0.55 8.46 7.71 2dupA1 SER 71 HA 0.03 0.10 0.39 -0.75 4.49 4.26 2dupA1 SER 71 HB2 0.03 0.07 0.10 -0.04 3.95 4.11 2dupA1 SER 71 HB3 0.03 0.00 0.09 -0.04 3.93 4.00 2dupA1 MET 72 H 0.04 0.04 0.13 -0.55 8.47 8.13 2dupA1 MET 72 HA 0.07 0.21 0.57 -0.75 4.52 4.62 2dupA1 MET 72 HB2 0.04 -0.08 0.13 -0.04 2.15 2.21 2dupA1 MET 72 HB3 0.04 -0.04 0.07 -0.04 2.03 2.05 2dupA1 MET 72 HG2 0.10 0.12 -0.01 -0.04 2.63 2.80 2dupA1 MET 72 HG3 0.11 0.06 0.10 -0.04 2.56 2.78 2dupA1 MET 72 HE3 0.09 -0.00 0.01 -0.04 2.10 2.15 2dupA1 PRO 73 HA 0.09 0.20 0.43 -0.51 4.44 4.65 2dupA1 PRO 73 HB2 0.18 0.05 0.09 -0.04 2.28 2.56 2dupA1 PRO 73 HB3 0.21 0.09 0.09 -0.04 2.02 2.37 2dupA1 PRO 73 HG2 0.25 -0.01 0.05 -0.04 2.03 2.27 2dupA1 PRO 73 HG3 0.20 0.07 0.11 -0.04 2.03 2.37 2dupA1 PRO 73 HD2 0.15 0.01 0.24 -0.04 3.68 4.03 2dupA1 PRO 73 HD3 0.11 0.29 0.28 -0.04 3.65 4.28 2dupA1 LEU 74 H 0.09 0.14 0.20 -0.55 8.37 8.26 2dupA1 LEU 74 HA -0.47 0.17 0.82 -0.75 4.35 4.12 2dupA1 LEU 74 HB2 0.14 0.01 0.15 -0.04 1.64 1.90 2dupA1 LEU 74 HB3 -0.31 0.08 0.20 -0.04 1.64 1.56 2dupA1 LEU 74 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 2dupA1 LEU 74 HD13 0.07 0.02 0.07 -0.04 0.93 1.05 2dupA1 LEU 74 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 2dupA1 TRP 75 H 0.01 0.15 0.06 -0.55 7.97 7.64 2dupA1 TRP 75 HA -0.03 0.23 0.83 -0.75 4.62 4.90 2dupA1 TRP 75 HB2 -0.57 -0.04 -0.08 -0.04 3.23 2.50 2dupA1 TRP 75 HB3 -0.43 0.04 -0.14 -0.04 3.23 2.66 2dupA1 TRP 75 HD1 -0.04 -0.13 -0.08 -0.04 7.22 6.93 2dupA1 TRP 75 HE1 -0.00 0.61 -0.25 -0.04 10.20 10.52 2dupA1 TRP 75 HE3 -0.11 -0.06 -0.50 -0.04 7.59 6.87 2dupA1 TRP 75 HZ2 -0.02 0.01 -0.64 -0.04 7.44 6.74 2dupA1 TRP 75 HZ3 -0.04 0.03 -0.29 -0.04 7.13 6.80 2dupA1 TRP 75 HH2 -0.03 0.01 -0.15 -0.04 7.19 6.98 2dupA1 ASP 76 H 0.21 0.69 0.25 -0.55 8.40 9.01 2dupA1 ASP 76 HA 0.16 0.13 0.80 -0.75 4.63 4.97 2dupA1 ASP 76 HB2 0.15 -0.03 0.10 -0.04 2.71 2.89 2dupA1 ASP 76 HB3 0.11 0.03 -0.03 -0.04 2.70 2.77 2dupA1 PHE 77 H 0.33 0.22 0.14 -0.55 8.34 8.48 2dupA1 PHE 77 HA 0.10 0.22 1.02 -0.75 4.62 5.20 2dupA1 PHE 77 HB2 0.05 0.01 0.08 -0.04 3.15 3.25 2dupA1 PHE 77 HB3 0.03 0.04 -0.03 -0.04 3.06 3.06 2dupA1 PHE 77 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2dupA1 PHE 77 HE2 -0.08 0.03 -0.08 -0.04 7.38 7.21 2dupA1 PHE 77 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 2dupA1 GLN 78 H 0.17 0.67 0.39 -0.55 8.47 9.16 2dupA1 GLN 78 HA 0.12 0.15 0.93 -0.75 4.36 4.81 2dupA1 GLN 78 HB2 0.16 -0.02 -0.24 -0.04 2.15 2.01 2dupA1 GLN 78 HB3 0.21 -0.04 -0.01 -0.04 2.02 2.14 2dupA1 GLN 78 HG2 0.07 -0.03 0.12 -0.04 2.40 2.52 2dupA1 GLN 78 HG3 0.08 0.11 0.02 -0.04 2.39 2.56 2dupA1 GLN 78 HE21 0.06 -0.02 0.03 -0.04 6.97 6.99 2dupA1 GLN 78 HE22 0.04 0.00 0.09 -0.04 7.69 7.78 2dupA1 GLY 79 H 0.08 0.12 0.26 -0.55 8.43 8.34 2dupA1 GLY 79 HA2 0.06 0.02 0.48 -0.51 4.01 4.05 2dupA1 GLY 79 HA3 0.07 0.18 0.64 -0.51 4.01 4.39 2dupA1 SER 80 H 0.06 0.50 0.33 -0.55 8.46 8.80 2dupA1 SER 80 HA 0.05 0.04 0.39 -0.75 4.49 4.21 2dupA1 SER 80 HB2 0.05 -0.04 0.17 -0.04 3.95 4.09 2dupA1 SER 80 HB3 0.04 -0.09 0.16 -0.04 3.93 4.01 2dupA1 THR 81 H 0.08 0.13 -0.76 -0.55 8.28 7.18 2dupA1 THR 81 HA 0.08 0.23 0.40 -0.75 4.39 4.34 2dupA1 THR 81 HB 0.14 -0.00 0.03 -0.04 4.32 4.45 2dupA1 THR 81 HG23 0.18 -0.04 -0.27 -0.04 1.22 1.05 2dupA1 ILE 82 H 0.06 0.55 0.30 -0.55 8.25 8.60 2dupA1 ILE 82 HA -0.01 0.15 0.65 -0.75 4.18 4.21 2dupA1 ILE 82 HB -0.01 -0.00 0.10 -0.04 1.89 1.94 2dupA1 ILE 82 HG12 0.06 0.06 -0.01 -0.04 1.49 1.56 2dupA1 ILE 82 HG13 0.07 -0.13 0.02 -0.04 1.21 1.12 2dupA1 ILE 82 HG23 0.02 0.05 -0.11 -0.04 0.93 0.85 2dupA1 ILE 82 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 2dupA1 LEU 83 H -0.12 0.17 0.14 -0.55 8.37 8.01 2dupA1 LEU 83 HA -0.15 0.13 0.90 -0.75 4.35 4.48 2dupA1 LEU 83 HB2 -0.22 -0.02 0.13 -0.04 1.64 1.49 2dupA1 LEU 83 HB3 -0.16 0.02 -0.09 -0.04 1.64 1.37 2dupA1 LEU 83 HG -0.43 -0.00 -0.03 -0.04 1.64 1.13 2dupA1 LEU 83 HD13 -0.31 0.02 -0.01 -0.04 0.93 0.58 2dupA1 LEU 83 HD23 -1.27 0.00 -0.12 -0.04 0.89 -0.54 2dupA1 THR 84 H -0.17 0.65 0.34 -0.55 8.28 8.55 2dupA1 THR 84 HA -0.13 0.18 0.24 -0.75 4.39 3.92 2dupA1 THR 84 HB -0.26 -0.11 0.24 -0.04 4.32 4.15 2dupA1 THR 84 HG23 -0.26 0.04 -0.04 -0.04 1.22 0.91 2dupA1 SER 85 H -0.12 0.16 0.14 -0.55 8.46 8.10 2dupA1 SER 85 HA -0.03 0.12 0.59 -0.75 4.49 4.42 2dupA1 SER 85 HB2 -0.07 0.03 0.10 -0.04 3.95 3.97 2dupA1 SER 85 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 2dupA1 GLN 86 H -0.20 -0.05 -0.12 -0.55 8.47 7.56 2dupA1 GLN 86 HA -0.05 0.23 0.81 -0.75 4.36 4.60 2dupA1 GLN 86 HB2 -0.09 -0.04 0.03 -0.04 2.15 2.01 2dupA1 GLN 86 HB3 0.07 0.04 -0.01 -0.04 2.02 2.08 2dupA1 GLN 86 HG2 -0.05 -0.07 -0.10 -0.04 2.40 2.14 2dupA1 GLN 86 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 2dupA1 GLN 86 HE21 -0.06 0.03 -0.07 -0.04 6.97 6.82 2dupA1 GLN 86 HE22 -0.06 -0.11 -0.28 -0.04 7.69 7.20 2dupA1 TYR 87 H -0.36 0.04 -0.04 -0.55 8.29 7.39 2dupA1 TYR 87 HA 0.14 0.24 0.51 -0.75 4.56 4.70 2dupA1 TYR 87 HB2 -0.01 0.05 -0.17 -0.04 3.06 2.89 2dupA1 TYR 87 HB3 -0.02 0.08 -0.15 -0.04 2.98 2.85 2dupA1 TYR 87 HD2 -0.00 0.03 -0.48 -0.04 7.15 6.66 2dupA1 TYR 87 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 2dupA1 VAL 88 H 0.07 0.81 0.26 -0.55 8.24 8.83 2dupA1 VAL 88 HA -0.02 0.19 0.94 -0.75 4.13 4.48 2dupA1 VAL 88 HB -0.13 -0.02 0.17 -0.04 2.12 2.10 2dupA1 VAL 88 HG13 0.04 0.00 -0.23 -0.04 0.97 0.74 2dupA1 VAL 88 HG23 -0.48 0.00 -0.09 -0.04 0.95 0.34 2dupA1 ARG 89 H 0.16 0.58 0.13 -0.55 8.46 8.77 2dupA1 ARG 89 HA 0.09 0.08 0.79 -0.75 4.34 4.54 2dupA1 ARG 89 HB2 0.32 -0.06 -0.07 -0.04 1.90 2.04 2dupA1 ARG 89 HB3 0.14 0.03 0.08 -0.04 1.80 2.01 2dupA1 ARG 89 HG2 0.06 -0.02 -0.58 -0.04 1.67 1.09 2dupA1 ARG 89 HG3 0.01 0.02 -0.17 -0.04 1.67 1.50 2dupA1 ARG 89 HD2 0.13 0.01 -0.10 -0.04 3.22 3.22 2dupA1 ARG 89 HD3 -0.00 -0.09 -0.05 -0.04 3.22 3.04 2dupA1 LEU 90 H 0.07 0.68 0.32 -0.55 8.37 8.90 2dupA1 LEU 90 HA 0.06 -0.00 0.32 -0.75 4.35 3.97 2dupA1 LEU 90 HB2 0.09 0.01 0.05 -0.04 1.64 1.75 2dupA1 LEU 90 HB3 0.05 0.03 -0.12 -0.04 1.64 1.56 2dupA1 LEU 90 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 2dupA1 LEU 90 HD13 -0.02 -0.04 -0.33 -0.04 0.93 0.50 2dupA1 LEU 90 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.54 2dupA1 THR 91 H 0.13 0.18 0.09 -0.55 8.28 8.13 2dupA1 THR 91 HA 0.08 0.26 0.65 -0.75 4.39 4.62 2dupA1 THR 91 HB 0.11 0.11 0.05 -0.04 4.32 4.55 2dupA1 THR 91 HG23 0.10 -0.06 -0.40 -0.04 1.22 0.82 2dupA1 PRO 92 HA -0.02 0.06 0.69 -0.51 4.44 4.66 2dupA1 PRO 92 HB2 0.00 -0.01 -0.10 -0.04 2.28 2.13 2dupA1 PRO 92 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 2dupA1 PRO 92 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.93 2dupA1 PRO 92 HG3 0.02 0.09 -0.00 -0.04 2.03 2.10 2dupA1 PRO 92 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 2dupA1 PRO 92 HD3 0.04 0.29 0.01 -0.04 3.65 3.95 2dupA1 ASP 93 H -0.06 0.13 -0.00 -0.55 8.40 7.92 2dupA1 ASP 93 HA -0.06 0.03 0.26 -0.75 4.63 4.11 2dupA1 ASP 93 HB2 -0.10 -0.00 0.09 -0.04 2.71 2.65 2dupA1 ASP 93 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 2dupA1 GLU 94 H 0.01 0.72 -0.63 -0.55 8.60 8.15 2dupA1 GLU 94 HA -0.00 0.11 0.74 -0.75 4.29 4.39 2dupA1 GLU 94 HB2 0.01 -0.00 -0.11 -0.04 2.09 1.95 2dupA1 GLU 94 HB3 0.01 0.11 -0.08 -0.04 1.99 2.00 2dupA1 GLU 94 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 2dupA1 GLU 94 HG3 -0.00 0.04 -0.37 -0.04 2.34 1.98 2dupA1 ARG 95 H -0.00 0.08 0.01 -0.55 8.46 8.00 2dupA1 ARG 95 HA 0.00 0.04 0.23 -0.75 4.34 3.86 2dupA1 ARG 95 HB2 -0.01 -0.06 0.00 -0.04 1.90 1.80 2dupA1 ARG 95 HB3 -0.02 0.28 0.10 -0.04 1.80 2.13 2dupA1 ARG 95 HG2 -0.02 -0.05 -0.41 -0.04 1.67 1.15 2dupA1 ARG 95 HG3 -0.01 -0.10 -0.07 -0.04 1.67 1.44 2dupA1 ARG 95 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 2dupA1 ARG 95 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 2dupA1 SER 96 H -0.00 0.28 -0.10 -0.55 8.46 8.10 2dupA1 SER 96 HA -0.00 0.12 0.38 -0.75 4.49 4.24 2dupA1 SER 96 HB2 -0.00 0.07 -0.16 -0.04 3.95 3.81 2dupA1 SER 96 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2dupA1 LYS 97 H 0.03 0.09 0.05 -0.55 8.42 8.03 2dupA1 LYS 97 HA 0.03 0.18 0.96 -0.75 4.32 4.73 2dupA1 LYS 97 HB2 0.06 -0.04 0.03 -0.04 1.87 1.88 2dupA1 LYS 97 HB3 0.05 -0.01 0.06 -0.04 1.79 1.84 2dupA1 LYS 97 HG2 0.03 0.14 -0.58 -0.04 1.46 1.00 2dupA1 LYS 97 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.32 2dupA1 LYS 97 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 2dupA1 LYS 97 HD3 0.02 0.18 -0.17 -0.04 1.68 1.67 2dupA1 LYS 97 HE2 0.02 -0.01 -0.18 -0.04 2.99 2.78 2dupA1 LYS 97 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2dupA1 GLU 98 H 0.04 0.24 0.22 -0.55 8.60 8.56 2dupA1 GLU 98 HA 0.06 0.25 0.98 -0.75 4.29 4.82 2dupA1 GLU 98 HB2 0.05 -0.06 0.21 -0.04 2.09 2.24 2dupA1 GLU 98 HB3 0.06 0.18 0.20 -0.04 1.99 2.39 2dupA1 GLU 98 HG2 0.03 0.11 -0.01 -0.04 2.34 2.43 2dupA1 GLU 98 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 2dupA1 GLY 99 H 0.07 0.50 0.30 -0.55 8.43 8.75 2dupA1 GLY 99 HA2 0.08 0.09 0.99 -0.51 4.01 4.67 2dupA1 GLY 99 HA3 0.08 0.25 0.46 -0.51 4.01 4.28 2dupA1 SER 100 H 0.11 0.60 0.33 -0.55 8.46 8.95 2dupA1 SER 100 HA -0.00 0.16 0.93 -0.75 4.49 4.82 2dupA1 SER 100 HB2 -0.05 0.09 0.08 -0.04 3.95 4.03 2dupA1 SER 100 HB3 0.17 0.02 -0.26 -0.04 3.93 3.83 2dupA1 ILE 101 H -0.27 0.70 0.44 -0.55 8.25 8.56 2dupA1 ILE 101 HA -0.06 0.36 0.93 -0.75 4.18 4.66 2dupA1 ILE 101 HB -0.24 0.00 -0.01 -0.04 1.89 1.60 2dupA1 ILE 101 HG12 -0.23 0.05 0.11 -0.04 1.49 1.37 2dupA1 ILE 101 HG13 -0.31 -0.07 -0.00 -0.04 1.21 0.79 2dupA1 ILE 101 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.65 2dupA1 ILE 101 HD13 -0.47 -0.01 -0.10 -0.04 0.88 0.26 2dupA1 TRP 102 H 0.22 0.56 0.25 -0.55 7.97 8.46 2dupA1 TRP 102 HA 0.24 0.22 1.14 -0.75 4.62 5.46 2dupA1 TRP 102 HB2 -0.04 -0.04 0.06 -0.04 3.23 3.16 2dupA1 TRP 102 HB3 -0.11 0.16 -0.01 -0.04 3.23 3.24 2dupA1 TRP 102 HD1 -0.03 0.06 -0.26 -0.04 7.22 6.95 2dupA1 TRP 102 HE1 -0.10 0.08 -0.21 -0.04 10.20 9.93 2dupA1 TRP 102 HE3 0.02 0.18 -0.18 -0.04 7.59 7.57 2dupA1 TRP 102 HZ2 -0.65 0.01 -0.17 -0.04 7.44 6.59 2dupA1 TRP 102 HZ3 0.04 0.11 -0.27 -0.04 7.13 6.97 2dupA1 TRP 102 HH2 -0.46 -0.02 -0.13 -0.04 7.19 6.54 2dupA1 ASN 103 H 0.23 0.54 0.27 -0.55 8.53 9.01 2dupA1 ASN 103 HA -1.05 0.11 0.67 -0.75 4.76 3.73 2dupA1 ASN 103 HB2 -0.78 -0.01 0.18 -0.04 2.88 2.23 2dupA1 ASN 103 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.85 2dupA1 ASN 103 HD21 -0.72 0.35 0.28 -0.04 7.03 6.90 2dupA1 ASN 103 HD22 -2.02 0.05 0.17 -0.04 7.74 5.90 2dupA1 HIS 104 H -0.23 0.67 0.37 -0.55 8.41 8.67 2dupA1 HIS 104 HA -0.05 0.01 0.37 -0.75 4.63 4.21 2dupA1 HIS 104 HB2 -0.12 0.05 0.18 -0.04 3.26 3.33 2dupA1 HIS 104 HB3 -0.03 -0.05 -0.08 -0.04 3.20 3.00 2dupA1 HIS 104 HD2 -0.04 -0.04 -0.28 -0.04 6.97 6.56 2dupA1 HIS 104 HE1 0.04 -0.03 -0.07 -0.04 7.75 7.65 2dupA1 GLN 105 H 0.04 0.12 0.02 -0.55 8.47 8.11 2dupA1 GLN 105 HA 0.18 0.26 1.01 -0.75 4.36 5.06 2dupA1 GLN 105 HB2 0.16 0.10 -0.01 -0.04 2.15 2.36 2dupA1 GLN 105 HB3 0.10 -0.02 0.05 -0.04 2.02 2.10 2dupA1 GLN 105 HG2 -0.02 -0.03 0.11 -0.04 2.40 2.42 2dupA1 GLN 105 HG3 -0.08 0.01 0.02 -0.04 2.39 2.30 2dupA1 GLN 105 HE21 -0.04 -0.05 0.03 -0.04 6.97 6.86 2dupA1 GLN 105 HE22 -0.06 0.06 0.06 -0.04 7.69 7.70 2dupA1 PRO 106 HA -0.62 0.18 0.34 -0.51 4.44 3.83 2dupA1 PRO 106 HB2 -0.55 -0.12 -0.10 -0.04 2.28 1.47 2dupA1 PRO 106 HB3 -0.71 0.28 -0.17 -0.04 2.02 1.38 2dupA1 PRO 106 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 2dupA1 PRO 106 HG3 -0.43 0.11 0.02 -0.04 2.03 1.69 2dupA1 PRO 106 HD2 0.13 0.00 0.21 -0.04 3.68 3.98 2dupA1 PRO 106 HD3 0.20 0.27 0.21 -0.04 3.65 4.29 2dupA1 CYS 107 H -0.44 0.82 0.25 -0.55 8.50 8.59 2dupA1 CYS 107 HA -0.18 0.08 0.80 -0.75 4.58 4.53 2dupA1 CYS 107 HB2 -0.44 0.05 0.09 -0.04 2.97 2.63 2dupA1 CYS 107 HB3 -0.21 0.07 0.16 -0.04 2.97 2.95 2dupA1 PHE 108 H 0.21 0.21 0.12 -0.55 8.34 8.33 2dupA1 PHE 108 HA 0.06 0.10 0.85 -0.75 4.62 4.87 2dupA1 PHE 108 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 2dupA1 PHE 108 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 2dupA1 PHE 108 HD2 0.04 0.00 -0.07 -0.04 7.28 7.21 2dupA1 PHE 108 HE2 0.00 0.04 -0.08 -0.04 7.38 7.31 2dupA1 PHE 108 HZ -0.02 0.05 -0.04 -0.04 7.32 7.26 2dupA1 LEU 109 H 0.14 0.05 -0.15 -0.55 8.37 7.85 2dupA1 LEU 109 HA 0.12 0.09 0.76 -0.75 4.35 4.56 2dupA1 LEU 109 HB2 0.34 0.02 -0.03 -0.04 1.64 1.93 2dupA1 LEU 109 HB3 0.26 0.07 0.02 -0.04 1.64 1.95 2dupA1 LEU 109 HG 0.17 -0.06 0.02 -0.04 1.64 1.72 2dupA1 LEU 109 HD13 0.20 0.01 -0.03 -0.04 0.93 1.07 2dupA1 LEU 109 HD23 0.14 0.01 -0.01 -0.04 0.89 1.00 2dupA1 LYS 110 H -0.05 0.14 0.20 -0.55 8.42 8.16 2dupA1 LYS 110 HA 0.00 0.17 0.58 -0.75 4.32 4.32 2dupA1 LYS 110 HB2 -0.39 0.00 0.15 -0.04 1.87 1.58 2dupA1 LYS 110 HB3 -0.70 -0.03 0.08 -0.04 1.79 1.10 2dupA1 LYS 110 HG2 -1.50 -0.00 0.02 -0.04 1.46 -0.06 2dupA1 LYS 110 HG3 -0.58 0.05 0.03 -0.04 1.46 0.92 2dupA1 LYS 110 HD2 -0.85 0.01 0.07 -0.04 1.69 0.88 2dupA1 LYS 110 HD3 -2.18 -0.02 0.03 -0.04 1.68 -0.54 2dupA1 LYS 110 HE2 -1.00 0.03 0.04 -0.04 2.99 2.02 2dupA1 LYS 110 HE3 -2.35 -0.04 0.03 -0.04 2.99 0.59 2dupA1 ASP 111 H 0.07 0.07 0.01 -0.55 8.40 8.01 2dupA1 ASP 111 HA -0.26 0.36 1.05 -0.75 4.63 5.03 2dupA1 ASP 111 HB2 -0.01 0.06 0.17 -0.04 2.71 2.90 2dupA1 ASP 111 HB3 -0.09 -0.01 0.02 -0.04 2.70 2.58 2dupA1 TRP 112 H -0.40 0.73 0.38 -0.55 7.97 8.13 2dupA1 TRP 112 HA 0.05 0.19 0.97 -0.75 4.62 5.08 2dupA1 TRP 112 HB2 0.06 -0.01 -0.01 -0.04 3.23 3.23 2dupA1 TRP 112 HB3 0.07 0.00 -0.26 -0.04 3.23 3.00 2dupA1 TRP 112 HD1 0.06 0.02 -0.42 -0.04 7.22 6.83 2dupA1 TRP 112 HE1 -0.32 0.12 -0.13 -0.04 10.20 9.82 2dupA1 TRP 112 HE3 0.07 -0.01 -0.51 -0.04 7.59 7.09 2dupA1 TRP 112 HZ2 -0.87 0.04 -0.11 -0.04 7.44 6.47 2dupA1 TRP 112 HZ3 0.09 0.02 -0.17 -0.04 7.13 7.02 2dupA1 TRP 112 HH2 -0.02 -0.01 -0.17 -0.04 7.19 6.96 2dupA1 GLU 113 H 0.37 0.54 0.31 -0.55 8.60 9.27 2dupA1 GLU 113 HA 0.32 0.29 0.96 -0.75 4.29 5.10 2dupA1 GLU 113 HB2 0.09 -0.01 -0.09 -0.04 2.09 2.04 2dupA1 GLU 113 HB3 0.16 -0.04 0.08 -0.04 1.99 2.15 2dupA1 GLU 113 HG2 0.27 -0.02 -0.30 -0.04 2.34 2.25 2dupA1 GLU 113 HG3 0.08 0.04 -0.19 -0.04 2.34 2.23 2dupA1 MET 114 H 0.35 0.70 0.34 -0.55 8.47 9.31 2dupA1 MET 114 HA 0.04 0.25 1.00 -0.75 4.52 5.05 2dupA1 MET 114 HB2 -0.26 0.00 0.02 -0.04 2.15 1.87 2dupA1 MET 114 HB3 0.12 -0.01 0.17 -0.04 2.03 2.26 2dupA1 MET 114 HG2 -0.09 0.00 -0.10 -0.04 2.63 2.41 2dupA1 MET 114 HG3 0.04 -0.03 -0.40 -0.04 2.56 2.13 2dupA1 MET 114 HE3 -0.70 0.05 -0.04 -0.04 2.10 1.38 2dupA1 HIS 115 H 0.24 0.72 0.36 -0.55 8.41 9.19 2dupA1 HIS 115 HA 0.16 0.22 1.07 -0.75 4.63 5.32 2dupA1 HIS 115 HB2 0.38 -0.02 0.20 -0.04 3.26 3.78 2dupA1 HIS 115 HB3 0.41 -0.01 -0.02 -0.04 3.20 3.54 2dupA1 HIS 115 HD2 0.04 -0.00 -0.56 -0.04 6.97 6.41 2dupA1 HIS 115 HE1 0.16 0.00 -0.10 -0.04 7.75 7.77 2dupA1 VAL 116 H 0.31 0.77 0.38 -0.55 8.24 9.15 2dupA1 VAL 116 HA 0.21 0.30 1.23 -0.75 4.13 5.12 2dupA1 VAL 116 HB 0.13 -0.03 0.13 -0.04 2.12 2.30 2dupA1 VAL 116 HG13 0.10 0.00 -0.16 -0.04 0.97 0.87 2dupA1 VAL 116 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 2dupA1 HIS 117 H 0.30 0.56 0.34 -0.55 8.41 9.07 2dupA1 HIS 117 HA -0.26 0.25 1.04 -0.75 4.63 4.91 2dupA1 HIS 117 HB2 0.25 -0.00 0.10 -0.04 3.26 3.57 2dupA1 HIS 117 HB3 0.07 -0.15 0.32 -0.04 3.20 3.40 2dupA1 HIS 117 HD2 -0.71 0.34 0.18 -0.04 6.97 6.73 2dupA1 HIS 117 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2dupA1 PHE 118 H -0.29 0.65 0.39 -0.55 8.34 8.54 2dupA1 PHE 118 HA -0.11 0.09 1.00 -0.75 4.62 4.85 2dupA1 PHE 118 HB2 -0.07 0.10 0.12 -0.04 3.15 3.26 2dupA1 PHE 118 HB3 -0.07 -0.05 -0.17 -0.04 3.06 2.73 2dupA1 PHE 118 HD2 -0.03 0.00 -0.19 -0.04 7.28 7.02 2dupA1 PHE 118 HE2 -0.04 0.00 -0.28 -0.04 7.38 7.02 2dupA1 PHE 118 HZ -0.10 -0.03 -0.14 -0.04 7.32 7.01 2dupA1 LYS 119 H 0.13 0.63 0.29 -0.55 8.42 8.91 2dupA1 LYS 119 HA -0.14 0.13 0.62 -0.75 4.32 4.18 2dupA1 LYS 119 HB2 -0.21 0.03 -0.20 -0.04 1.87 1.45 2dupA1 LYS 119 HB3 -0.09 -0.07 -0.02 -0.04 1.79 1.57 2dupA1 LYS 119 HG2 -0.11 -0.02 -0.20 -0.04 1.46 1.09 2dupA1 LYS 119 HG3 -0.20 0.08 0.08 -0.04 1.46 1.38 2dupA1 LYS 119 HD2 -0.28 0.02 -0.08 -0.04 1.69 1.31 2dupA1 LYS 119 HD3 -0.46 -0.05 -0.12 -0.04 1.68 1.01 2dupA1 LYS 119 HE2 -0.47 0.00 -0.09 -0.04 2.99 2.39 2dupA1 LYS 119 HE3 -1.42 -0.06 -0.13 -0.04 2.99 1.34 2dupA1 VAL 120 H 0.18 0.33 0.21 -0.55 8.24 8.41 2dupA1 VAL 120 HA 0.08 0.37 1.05 -0.75 4.13 4.88 2dupA1 VAL 120 HB 0.45 0.03 0.09 -0.04 2.12 2.65 2dupA1 VAL 120 HG13 0.17 0.01 -0.16 -0.04 0.97 0.95 2dupA1 VAL 120 HG23 0.41 -0.01 -0.14 -0.04 0.95 1.17 2dupA1 HIS 121 H -0.24 0.62 0.31 -0.55 8.41 8.56 2dupA1 HIS 121 HA -0.07 0.08 0.86 -0.75 4.63 4.74 2dupA1 HIS 121 HB2 -0.08 0.04 0.04 -0.04 3.26 3.23 2dupA1 HIS 121 HB3 -0.08 0.06 -0.16 -0.04 3.20 2.98 2dupA1 HIS 121 HD2 -0.11 -0.03 -0.59 -0.04 6.97 6.20 2dupA1 HIS 121 HE1 -0.17 0.00 -0.09 -0.04 7.75 7.45 2dupA1 GLY 122 H -0.01 0.37 0.26 -0.55 8.43 8.50 2dupA1 GLY 122 HA2 -0.09 0.05 0.49 -0.51 4.01 3.96 2dupA1 GLY 122 HA3 -0.08 0.03 0.46 -0.51 4.01 3.91 2dupA1 THR 123 H -0.02 0.10 0.17 -0.55 8.28 7.98 2dupA1 THR 123 HA 0.00 0.26 0.84 -0.75 4.39 4.74 2dupA1 THR 123 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2dupA1 THR 123 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.10 2dupA1 GLY 124 H 0.01 -0.04 -0.00 -0.55 8.43 7.85 2dupA1 GLY 124 HA2 0.02 -0.04 0.59 -0.51 4.01 4.06 2dupA1 GLY 124 HA3 0.05 0.25 0.35 -0.51 4.01 4.15 2dupA1 LYS 125 H 0.02 0.02 0.18 -0.55 8.42 8.09 2dupA1 LYS 125 HA 0.04 0.13 0.28 -0.75 4.32 4.01 2dupA1 LYS 125 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 2dupA1 LYS 125 HB3 0.02 -0.08 0.17 -0.04 1.79 1.85 2dupA1 LYS 125 HG2 0.02 0.08 0.06 -0.04 1.46 1.58 2dupA1 LYS 125 HG3 0.01 0.01 0.13 -0.04 1.46 1.56 2dupA1 LYS 125 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 2dupA1 LYS 125 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 2dupA1 LYS 125 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2dupA1 LYS 125 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2dupA1 LYS 126 H 0.04 0.09 0.13 -0.55 8.42 8.13 2dupA1 LYS 126 HA 0.05 0.06 0.35 -0.75 4.32 4.03 2dupA1 LYS 126 HB2 0.03 0.02 -0.03 -0.04 1.87 1.84 2dupA1 LYS 126 HB3 0.03 0.03 0.17 -0.04 1.79 1.98 2dupA1 LYS 126 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 2dupA1 LYS 126 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.30 2dupA1 LYS 126 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 2dupA1 LYS 126 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2dupA1 LYS 126 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2dupA1 LYS 126 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2dupA1 ASN 127 H 0.03 0.08 0.13 -0.55 8.53 8.22 2dupA1 ASN 127 HA 0.01 0.19 0.66 -0.75 4.76 4.87 2dupA1 ASN 127 HB2 0.01 -0.05 0.13 -0.04 2.88 2.93 2dupA1 ASN 127 HB3 0.07 -0.01 0.07 -0.04 2.79 2.88 2dupA1 ASN 127 HD21 -0.11 0.02 0.17 -0.04 7.03 7.06 2dupA1 ASN 127 HD22 -0.12 -0.01 0.29 -0.04 7.74 7.86 2dupA1 LEU 128 H 0.02 0.70 -0.42 -0.55 8.37 8.12 2dupA1 LEU 128 HA -0.15 0.09 0.37 -0.75 4.35 3.90 2dupA1 LEU 128 HB2 0.00 0.13 0.03 -0.04 1.64 1.76 2dupA1 LEU 128 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.61 2dupA1 LEU 128 HG -0.00 -0.09 -0.12 -0.04 1.64 1.38 2dupA1 LEU 128 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2dupA1 LEU 128 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.70 2dupA1 HIS 129 H -0.50 0.58 0.00 -0.55 8.41 7.95 2dupA1 HIS 129 HA -0.02 0.09 0.70 -0.75 4.63 4.65 2dupA1 HIS 129 HB2 0.04 -0.04 0.00 -0.04 3.26 3.22 2dupA1 HIS 129 HB3 0.01 0.05 -0.19 -0.04 3.20 3.04 2dupA1 HIS 129 HD2 0.15 -0.14 -0.45 -0.04 6.97 6.49 2dupA1 HIS 129 HE1 0.06 0.04 -0.00 -0.04 7.75 7.79 2dupA1 GLY 130 H 0.17 0.50 -0.09 -0.55 8.43 8.46 2dupA1 GLY 130 HA2 0.30 0.02 0.15 -0.51 4.01 3.97 2dupA1 GLY 130 HA3 0.08 0.03 0.37 -0.51 4.01 3.98 2dupA1 ASP 131 H 0.19 0.67 0.41 -0.55 8.40 9.12 2dupA1 ASP 131 HA 0.22 0.00 0.43 -0.75 4.63 4.53 2dupA1 ASP 131 HB2 0.07 0.10 0.04 -0.04 2.71 2.88 2dupA1 ASP 131 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 2dupA1 GLY 132 H -0.03 0.35 0.32 -0.55 8.43 8.53 2dupA1 GLY 132 HA2 0.25 0.02 0.25 -0.51 4.01 4.02 2dupA1 GLY 132 HA3 0.22 0.31 1.01 -0.51 4.01 5.04 2dupA1 ILE 133 H -0.19 0.40 0.34 -0.55 8.25 8.26 2dupA1 ILE 133 HA -0.15 0.31 1.13 -0.75 4.18 4.71 2dupA1 ILE 133 HB -0.35 -0.07 0.11 -0.04 1.89 1.54 2dupA1 ILE 133 HG12 -0.05 0.08 -0.07 -0.04 1.49 1.41 2dupA1 ILE 133 HG13 0.06 -0.11 -0.16 -0.04 1.21 0.96 2dupA1 ILE 133 HG23 -0.25 0.02 -0.13 -0.04 0.93 0.53 2dupA1 ILE 133 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2dupA1 ALA 134 H -0.10 0.72 0.37 -0.55 8.40 8.84 2dupA1 ALA 134 HA -0.47 0.28 0.91 -0.75 4.34 4.31 2dupA1 ALA 134 HB3 -0.44 -0.00 -0.07 -0.04 1.41 0.85 2dupA1 LEU 135 H -0.56 0.55 0.32 -0.55 8.37 8.13 2dupA1 LEU 135 HA -0.29 0.27 1.08 -0.75 4.35 4.65 2dupA1 LEU 135 HB2 -0.25 -0.09 0.09 -0.04 1.64 1.36 2dupA1 LEU 135 HB3 -0.10 0.05 0.07 -0.04 1.64 1.62 2dupA1 LEU 135 HG -0.31 -0.02 -0.08 -0.04 1.64 1.18 2dupA1 LEU 135 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 2dupA1 LEU 135 HD23 -0.17 0.02 -0.02 -0.04 0.89 0.68 2dupA1 TRP 136 H 0.07 0.63 0.39 -0.55 7.97 8.51 2dupA1 TRP 136 HA -0.01 0.33 0.97 -0.75 4.62 5.15 2dupA1 TRP 136 HB2 -0.10 -0.06 -0.02 -0.04 3.23 3.01 2dupA1 TRP 136 HB3 0.22 0.03 -0.09 -0.04 3.23 3.36 2dupA1 TRP 136 HD1 -0.43 -0.04 -0.52 -0.04 7.22 6.19 2dupA1 TRP 136 HE1 -0.00 0.04 -0.23 -0.04 10.20 9.97 2dupA1 TRP 136 HE3 -0.37 0.09 -0.24 -0.04 7.59 7.03 2dupA1 TRP 136 HZ2 0.13 0.22 -0.22 -0.04 7.44 7.53 2dupA1 TRP 136 HZ3 -2.27 -0.07 -0.26 -0.04 7.13 4.50 2dupA1 TRP 136 HH2 0.01 -0.08 -0.23 -0.04 7.19 6.85 2dupA1 TYR 137 H 0.37 0.53 0.20 -0.55 8.29 8.83 2dupA1 TYR 137 HA -0.08 0.33 0.44 -0.75 4.56 4.49 2dupA1 TYR 137 HB2 -0.10 -0.00 0.03 -0.04 3.06 2.94 2dupA1 TYR 137 HB3 0.14 -0.08 0.18 -0.04 2.98 3.18 2dupA1 TYR 137 HD2 -0.83 -0.06 -0.10 -0.04 7.15 6.12 2dupA1 TYR 137 HE2 -0.38 0.08 -0.08 -0.04 6.85 6.43 2dupA1 THR 138 H 0.03 0.62 0.18 -0.55 8.28 8.57 2dupA1 THR 138 HA -0.11 0.27 1.29 -0.75 4.39 5.08 2dupA1 THR 138 HB -0.04 -0.13 0.11 -0.04 4.32 4.22 2dupA1 THR 138 HG23 0.37 -0.05 -0.32 -0.04 1.22 1.19 2dupA1 ARG 139 H -0.82 0.46 0.31 -0.55 8.46 7.86 2dupA1 ARG 139 HA -1.00 0.10 0.53 -0.75 4.34 3.22 2dupA1 ARG 139 HB2 -0.55 0.02 0.19 -0.04 1.90 1.52 2dupA1 ARG 139 HB3 -0.31 -0.10 0.16 -0.04 1.80 1.50 2dupA1 ARG 139 HG2 -0.19 0.00 -0.05 -0.04 1.67 1.39 2dupA1 ARG 139 HG3 -0.10 0.07 0.06 -0.04 1.67 1.66 2dupA1 ARG 139 HD2 -0.16 -0.00 -0.00 -0.04 3.22 3.02 2dupA1 ARG 139 HD3 -0.28 0.01 0.02 -0.04 3.22 2.93 2dupA1 ASP 140 H -0.26 -0.00 -0.04 -0.55 8.40 7.55 2dupA1 ASP 140 HA -0.27 0.19 0.73 -0.75 4.63 4.52 2dupA1 ASP 140 HB2 -0.25 -0.04 -0.01 -0.04 2.71 2.36 2dupA1 ASP 140 HB3 -0.30 0.05 0.04 -0.04 2.70 2.46 2dupA1 ARG 141 H -0.60 0.22 0.18 -0.55 8.46 7.70 2dupA1 ARG 141 HA -2.40 0.15 0.74 -0.75 4.34 2.07 2dupA1 ARG 141 HB2 -1.01 -0.03 0.01 -0.04 1.90 0.83 2dupA1 ARG 141 HB3 -1.01 0.10 -0.15 -0.04 1.80 0.71 2dupA1 ARG 141 HG2 -0.80 -0.04 0.05 -0.04 1.67 0.83 2dupA1 ARG 141 HG3 -0.64 -0.03 -0.12 -0.04 1.67 0.84 2dupA1 ARG 141 HD2 -2.47 0.06 -0.07 -0.04 3.22 0.70 2dupA1 ARG 141 HD3 -0.69 -0.03 -0.04 -0.04 3.22 2.42 2dupA1 LEU 142 H -2.90 0.17 -0.00 -0.55 8.37 5.09 2dupA1 LEU 142 HA -0.27 0.01 0.19 -0.75 4.35 3.52 2dupA1 LEU 142 HB2 -0.36 0.14 -0.36 -0.04 1.64 1.02 2dupA1 LEU 142 HB3 -0.16 -0.00 0.06 -0.04 1.64 1.49 2dupA1 LEU 142 HG -0.30 -0.04 -0.14 -0.04 1.64 1.13 2dupA1 LEU 142 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.66 2dupA1 LEU 142 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.89 2dupA1 VAL 143 H -0.49 0.08 -0.63 -0.55 8.24 6.65 2dupA1 VAL 143 HA -0.13 0.19 0.71 -0.75 4.13 4.14 2dupA1 VAL 143 HB -0.20 -0.11 0.02 -0.04 2.12 1.79 2dupA1 VAL 143 HG13 -0.08 0.05 -0.07 -0.04 0.97 0.84 2dupA1 VAL 143 HG23 -0.22 0.04 -0.04 -0.04 0.95 0.69 2dupA1 PRO 144 HA 0.05 0.28 0.55 -0.51 4.44 4.80 2dupA1 PRO 144 HB2 0.03 -0.00 0.02 -0.04 2.28 2.29 2dupA1 PRO 144 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 2dupA1 PRO 144 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.95 2dupA1 PRO 144 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2dupA1 PRO 144 HD2 -0.04 0.03 0.25 -0.04 3.68 3.87 2dupA1 PRO 144 HD3 -0.02 0.34 0.30 -0.04 3.65 4.23 2dupA1 GLY 145 H 0.05 0.46 -0.23 -0.55 8.43 8.16 2dupA1 GLY 145 HA2 0.03 0.05 0.21 -0.51 4.01 3.79 2dupA1 GLY 145 HA3 0.04 0.04 -0.13 -0.51 4.01 3.45 2dupA1 PRO 146 HA 0.02 0.15 0.47 -0.51 4.44 4.56 2dupA1 PRO 146 HB2 0.09 -0.03 0.04 -0.04 2.28 2.34 2dupA1 PRO 146 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 2dupA1 PRO 146 HG2 0.18 0.00 -0.02 -0.04 2.03 2.15 2dupA1 PRO 146 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 2dupA1 PRO 146 HD2 0.10 0.05 0.12 -0.04 3.68 3.90 2dupA1 PRO 146 HD3 0.05 0.15 0.12 -0.04 3.65 3.94 2dupA1 VAL 147 H 0.14 0.69 -0.36 -0.55 8.24 8.16 2dupA1 VAL 147 HA -0.15 0.08 0.62 -0.75 4.13 3.93 2dupA1 VAL 147 HB 0.37 0.19 -0.19 -0.04 2.12 2.46 2dupA1 VAL 147 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.65 2dupA1 VAL 147 HG23 0.26 -0.03 -0.16 -0.04 0.95 0.98 2dupA1 PHE 148 H -0.56 0.23 -0.06 -0.55 8.34 7.40 2dupA1 PHE 148 HA -0.00 -0.02 0.15 -0.75 4.62 3.99 2dupA1 PHE 148 HB2 0.03 0.11 -0.28 -0.04 3.15 2.98 2dupA1 PHE 148 HB3 -0.06 0.06 -0.20 -0.04 3.06 2.82 2dupA1 PHE 148 HD2 -0.37 0.01 -0.44 -0.04 7.28 6.44 2dupA1 PHE 148 HE2 -0.93 0.05 -0.21 -0.04 7.38 6.25 2dupA1 PHE 148 HZ -0.09 0.01 -0.14 -0.04 7.32 7.05 2dupA1 GLY 149 H 0.08 0.07 -0.60 -0.55 8.43 7.43 2dupA1 GLY 149 HA2 0.08 0.02 0.26 -0.51 4.01 3.86 2dupA1 GLY 149 HA3 0.13 0.22 0.30 -0.51 4.01 4.15 2dupA1 SER 150 H 0.23 0.39 -0.62 -0.55 8.46 7.91 2dupA1 SER 150 HA 0.04 0.22 0.76 -0.75 4.49 4.75 2dupA1 SER 150 HB2 0.14 -0.02 -0.31 -0.04 3.95 3.71 2dupA1 SER 150 HB3 -0.04 0.07 -0.22 -0.04 3.93 3.70 2dupA1 LYS 151 H -0.16 0.37 -0.04 -0.55 8.42 8.03 2dupA1 LYS 151 HA 0.02 -0.07 0.09 -0.75 4.32 3.61 2dupA1 LYS 151 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 2dupA1 LYS 151 HB3 -0.08 0.08 -0.09 -0.04 1.79 1.66 2dupA1 LYS 151 HG2 -0.22 -0.07 -0.07 -0.04 1.46 1.06 2dupA1 LYS 151 HG3 0.00 0.07 -0.39 -0.04 1.46 1.10 2dupA1 LYS 151 HD2 -0.16 -0.03 -0.09 -0.04 1.69 1.37 2dupA1 LYS 151 HD3 -0.11 -0.10 -0.12 -0.04 1.68 1.31 2dupA1 LYS 151 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.89 2dupA1 LYS 151 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 2dupA1 ASP 152 H 0.11 0.06 0.10 -0.55 8.40 8.12 2dupA1 ASP 152 HA 0.37 0.06 0.60 -0.75 4.63 4.91 2dupA1 ASP 152 HB2 0.17 -0.02 0.11 -0.04 2.71 2.93 2dupA1 ASP 152 HB3 0.13 0.09 -0.02 -0.04 2.70 2.86 2dupA1 ASN 153 H 0.13 0.08 0.14 -0.55 8.53 8.34 2dupA1 ASN 153 HA -0.12 0.19 0.23 -0.75 4.76 4.31 2dupA1 ASN 153 HB2 0.03 0.02 -0.14 -0.04 2.88 2.74 2dupA1 ASN 153 HB3 -0.04 0.28 0.19 -0.04 2.79 3.19 2dupA1 ASN 153 HD21 0.01 -0.08 -0.34 -0.04 7.03 6.58 2dupA1 ASN 153 HD22 -0.03 0.32 -0.17 -0.04 7.74 7.82 2dupA1 PHE 154 H -0.11 -0.04 -0.32 -0.55 8.34 7.32 2dupA1 PHE 154 HA 0.02 0.14 0.33 -0.75 4.62 4.36 2dupA1 PHE 154 HB2 0.02 -0.02 -0.12 -0.04 3.15 2.99 2dupA1 PHE 154 HB3 -0.07 0.19 -0.19 -0.04 3.06 2.95 2dupA1 PHE 154 HD2 0.27 0.05 -0.44 -0.04 7.28 7.12 2dupA1 PHE 154 HE2 0.40 0.03 -0.29 -0.04 7.38 7.48 2dupA1 PHE 154 HZ 0.33 -0.02 -0.27 -0.04 7.32 7.32 2dupA1 HIS 155 H 0.28 0.13 0.09 -0.55 8.41 8.37 2dupA1 HIS 155 HA 0.08 0.19 0.73 -0.75 4.63 4.87 2dupA1 HIS 155 HB2 -0.10 -0.16 0.23 -0.04 3.26 3.19 2dupA1 HIS 155 HB3 0.10 0.12 0.11 -0.04 3.20 3.49 2dupA1 HIS 155 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.76 2dupA1 HIS 155 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 2dupA1 GLY 156 H 0.27 0.70 0.35 -0.55 8.43 9.20 2dupA1 GLY 156 HA2 0.45 0.04 0.39 -0.51 4.01 4.38 2dupA1 GLY 156 HA3 0.45 0.27 1.12 -0.51 4.01 5.33 2dupA1 LEU 157 H 0.40 0.61 0.32 -0.55 8.37 9.15 2dupA1 LEU 157 HA 0.24 0.23 0.84 -0.75 4.35 4.90 2dupA1 LEU 157 HB2 0.16 -0.00 -0.05 -0.04 1.64 1.71 2dupA1 LEU 157 HB3 0.31 -0.01 0.14 -0.04 1.64 2.04 2dupA1 LEU 157 HG 0.04 -0.02 -0.47 -0.04 1.64 1.15 2dupA1 LEU 157 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 2dupA1 LEU 157 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.77 2dupA1 ALA 158 H -0.02 0.67 0.39 -0.55 8.40 8.89 2dupA1 ALA 158 HA -0.58 0.39 1.01 -0.75 4.34 4.41 2dupA1 ALA 158 HB3 -1.08 -0.03 -0.08 -0.04 1.41 0.18 2dupA1 ILE 159 H -0.64 0.68 0.29 -0.55 8.25 8.03 2dupA1 ILE 159 HA -0.44 0.30 1.00 -0.75 4.18 4.28 2dupA1 ILE 159 HB -0.29 -0.08 0.13 -0.04 1.89 1.60 2dupA1 ILE 159 HG12 -0.10 -0.02 -0.11 -0.04 1.49 1.22 2dupA1 ILE 159 HG13 -0.17 0.07 -0.22 -0.04 1.21 0.85 2dupA1 ILE 159 HG23 -0.22 0.00 -0.14 -0.04 0.93 0.53 2dupA1 ILE 159 HD13 -0.06 0.02 -0.23 -0.04 0.88 0.57 2dupA1 PHE 160 H -0.36 0.76 0.30 -0.55 8.34 8.49 2dupA1 PHE 160 HA -0.67 0.23 0.97 -0.75 4.62 4.40 2dupA1 PHE 160 HB2 -0.18 -0.03 0.06 -0.04 3.15 2.95 2dupA1 PHE 160 HB3 -0.75 -0.01 -0.10 -0.04 3.06 2.16 2dupA1 PHE 160 HD2 -0.30 0.06 -0.20 -0.04 7.28 6.79 2dupA1 PHE 160 HE2 -0.17 0.03 -0.23 -0.04 7.38 6.97 2dupA1 PHE 160 HZ 0.22 -0.02 -0.20 -0.04 7.32 7.28 2dupA1 LEU 161 H -0.46 0.84 0.31 -0.55 8.37 8.52 2dupA1 LEU 161 HA -0.11 0.15 0.83 -0.75 4.35 4.47 2dupA1 LEU 161 HB2 -0.49 -0.05 0.26 -0.04 1.64 1.32 2dupA1 LEU 161 HB3 -0.84 -0.02 0.03 -0.04 1.64 0.77 2dupA1 LEU 161 HG -0.54 0.03 -0.11 -0.04 1.64 0.98 2dupA1 LEU 161 HD13 -0.48 -0.02 -0.27 -0.04 0.93 0.12 2dupA1 LEU 161 HD23 -1.53 -0.01 -0.10 -0.04 0.89 -0.80 2dupA1 ASP 162 H 0.16 0.72 0.14 -0.55 8.40 8.88 2dupA1 ASP 162 HA 0.34 0.13 0.64 -0.75 4.63 4.99 2dupA1 ASP 162 HB2 0.29 -0.02 -0.02 -0.04 2.71 2.93 2dupA1 ASP 162 HB3 0.34 0.07 0.19 -0.04 2.70 3.27 2dupA1 THR 163 H 0.44 0.56 0.34 -0.55 8.28 9.07 2dupA1 THR 163 HA 0.34 0.11 0.79 -0.75 4.39 4.88 2dupA1 THR 163 HB 0.32 0.03 -0.02 -0.04 4.32 4.61 2dupA1 THR 163 HG23 0.35 0.01 -0.18 -0.04 1.22 1.36 2dupA1 TYR 164 H 0.40 0.09 0.05 -0.55 8.29 8.28 2dupA1 TYR 164 HA -0.09 0.33 0.99 -0.75 4.56 5.04 2dupA1 TYR 164 HB2 -0.01 0.28 0.07 -0.04 3.06 3.36 2dupA1 TYR 164 HB3 0.03 -0.17 0.14 -0.04 2.98 2.94 2dupA1 TYR 164 HD2 -0.16 0.02 -0.01 -0.04 7.15 6.96 2dupA1 TYR 164 HE2 -0.11 -0.05 -0.06 -0.04 6.85 6.60 2dupA1 PRO 165 HA -1.07 -0.00 0.53 -0.51 4.44 3.39 2dupA1 PRO 165 HB2 -0.62 0.09 0.04 -0.04 2.28 1.75 2dupA1 PRO 165 HB3 -1.16 0.02 -0.01 -0.04 2.02 0.83 2dupA1 PRO 165 HG2 -0.48 0.06 0.06 -0.04 2.03 1.64 2dupA1 PRO 165 HG3 -0.79 0.01 -0.02 -0.04 2.03 1.19 2dupA1 PRO 165 HD2 -0.95 0.13 0.16 -0.04 3.68 2.97 2dupA1 PRO 165 HD3 -0.39 0.25 0.16 -0.04 3.65 3.63 2dupA1 ASN 166 H -0.22 0.22 0.19 -0.55 8.53 8.17 2dupA1 ASN 166 HA -0.12 0.10 0.53 -0.75 4.76 4.52 2dupA1 ASN 166 HB2 -0.02 0.14 0.11 -0.04 2.88 3.07 2dupA1 ASN 166 HB3 0.01 -0.10 -0.04 -0.04 2.79 2.63 2dupA1 ASN 166 HD21 0.20 -0.04 -0.04 -0.04 7.03 7.10 2dupA1 ASN 166 HD22 0.17 0.02 -0.01 -0.04 7.74 7.87 2dupA1 ASP 167 H -0.20 -0.00 -0.20 -0.55 8.40 7.45 2dupA1 ASP 167 HA -0.10 0.24 0.51 -0.75 4.63 4.53 2dupA1 ASP 167 HB2 -0.15 -0.07 -0.08 -0.04 2.71 2.37 2dupA1 ASP 167 HB3 -0.13 -0.02 0.08 -0.04 2.70 2.60 2dupA1 GLU 168 H -0.07 0.24 0.31 -0.55 8.60 8.53 2dupA1 GLU 168 HA -0.09 0.14 0.49 -0.75 4.29 4.07 2dupA1 GLU 168 HB2 -0.03 -0.02 0.20 -0.04 2.09 2.20 2dupA1 GLU 168 HB3 -0.03 0.00 -0.03 -0.04 1.99 1.90 2dupA1 GLU 168 HG2 -0.03 0.00 0.08 -0.04 2.34 2.35 2dupA1 GLU 168 HG3 -0.05 0.06 0.09 -0.04 2.34 2.40 2dupA1 THR 169 H -0.05 -0.01 -0.32 -0.55 8.28 7.35 2dupA1 THR 169 HA -0.03 0.29 0.83 -0.75 4.39 4.72 2dupA1 THR 169 HB -0.01 0.03 0.13 -0.04 4.32 4.43 2dupA1 THR 169 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 2dupA1 THR 170 H -0.08 0.36 -0.38 -0.55 8.28 7.64 2dupA1 THR 170 HA -0.06 -0.05 0.38 -0.75 4.39 3.90 2dupA1 THR 170 HB -0.08 -0.08 0.08 -0.04 4.32 4.20 2dupA1 THR 170 HG23 -0.09 0.07 -0.11 -0.04 1.22 1.05 2dupA1 GLU 171 H -0.04 -0.02 0.20 -0.55 8.60 8.19 2dupA1 GLU 171 HA -0.00 0.21 0.74 -0.75 4.29 4.49 2dupA1 GLU 171 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 2dupA1 GLU 171 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 2dupA1 GLU 171 HG2 -0.01 0.16 -0.12 -0.04 2.34 2.33 2dupA1 GLU 171 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.26 2dupA1 ARG 172 H -0.03 -0.15 0.06 -0.55 8.46 7.79 2dupA1 ARG 172 HA -0.02 0.06 0.34 -0.75 4.34 3.97 2dupA1 ARG 172 HB2 -0.06 -0.04 -0.06 -0.04 1.90 1.70 2dupA1 ARG 172 HB3 -0.47 0.11 -0.06 -0.04 1.80 1.34 2dupA1 ARG 172 HG2 -0.27 0.05 -0.03 -0.04 1.67 1.38 2dupA1 ARG 172 HG3 -0.20 -0.14 0.05 -0.04 1.67 1.34 2dupA1 ARG 172 HD2 -2.01 0.04 -0.10 -0.04 3.22 1.11 2dupA1 ARG 172 HD3 -0.70 0.03 -0.07 -0.04 3.22 2.45 2dupA1 VAL 173 H 0.07 0.12 0.15 -0.55 8.24 8.03 2dupA1 VAL 173 HA 0.17 0.16 0.81 -0.75 4.13 4.52 2dupA1 VAL 173 HB 0.08 -0.07 0.12 -0.04 2.12 2.20 2dupA1 VAL 173 HG13 0.08 0.03 -0.05 -0.04 0.97 0.99 2dupA1 VAL 173 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 2dupA1 PHE 174 H 0.33 0.18 0.07 -0.55 8.34 8.37 2dupA1 PHE 174 HA 0.14 0.11 0.45 -0.75 4.62 4.56 2dupA1 PHE 174 HB2 0.02 0.01 -0.02 -0.04 3.15 3.12 2dupA1 PHE 174 HB3 0.07 0.11 -0.13 -0.04 3.06 3.08 2dupA1 PHE 174 HD2 0.06 0.06 -0.44 -0.04 7.28 6.92 2dupA1 PHE 174 HE2 -0.01 -0.04 -0.21 -0.04 7.38 7.09 2dupA1 PHE 174 HZ -0.09 -0.02 -0.09 -0.04 7.32 7.09 2dupA1 PRO 175 HA 0.26 0.17 0.47 -0.51 4.44 4.83 2dupA1 PRO 175 HB2 -0.62 0.13 0.06 -0.04 2.28 1.81 2dupA1 PRO 175 HB3 -0.29 -0.00 -0.04 -0.04 2.02 1.65 2dupA1 PRO 175 HG2 -0.64 -0.18 0.19 -0.04 2.03 1.36 2dupA1 PRO 175 HG3 -0.17 0.07 0.11 -0.04 2.03 2.00 2dupA1 PRO 175 HD2 -0.12 0.03 0.18 -0.04 3.68 3.73 2dupA1 PRO 175 HD3 -0.02 0.18 0.50 -0.04 3.65 4.27 2dupA1 TYR 176 H 0.13 0.63 0.29 -0.55 8.29 8.80 2dupA1 TYR 176 HA -0.14 0.23 1.05 -0.75 4.56 4.95 2dupA1 TYR 176 HB2 -1.18 0.01 -0.19 -0.04 3.06 1.66 2dupA1 TYR 176 HB3 -0.60 -0.06 0.05 -0.04 2.98 2.32 2dupA1 TYR 176 HD2 -0.17 0.08 -0.22 -0.04 7.15 6.80 2dupA1 TYR 176 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.60 2dupA1 ILE 177 H -0.40 0.69 0.37 -0.55 8.25 8.35 2dupA1 ILE 177 HA -0.08 0.39 1.11 -0.75 4.18 4.84 2dupA1 ILE 177 HB -0.16 -0.00 0.13 -0.04 1.89 1.82 2dupA1 ILE 177 HG12 -0.10 -0.01 -0.04 -0.04 1.49 1.29 2dupA1 ILE 177 HG13 0.12 -0.01 -0.10 -0.04 1.21 1.17 2dupA1 ILE 177 HG23 -0.16 -0.00 -0.14 -0.04 0.93 0.59 2dupA1 ILE 177 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 2dupA1 SER 178 H -0.04 0.49 0.41 -0.55 8.46 8.77 2dupA1 SER 178 HA -0.05 0.19 0.91 -0.75 4.49 4.79 2dupA1 SER 178 HB2 0.19 0.06 0.17 -0.04 3.95 4.33 2dupA1 SER 178 HB3 0.33 -0.02 -0.10 -0.04 3.93 4.10 2dupA1 VAL 179 H 0.02 0.44 0.39 -0.55 8.24 8.53 2dupA1 VAL 179 HA -0.24 0.38 1.15 -0.75 4.13 4.66 2dupA1 VAL 179 HB -0.09 -0.01 -0.07 -0.04 2.12 1.92 2dupA1 VAL 179 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 2dupA1 VAL 179 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.78 2dupA1 MET 180 H -0.17 0.62 0.36 -0.55 8.47 8.74 2dupA1 MET 180 HA 0.13 0.15 0.83 -0.75 4.52 4.87 2dupA1 MET 180 HB2 0.28 0.02 -0.20 -0.04 2.15 2.22 2dupA1 MET 180 HB3 0.13 -0.07 -0.02 -0.04 2.03 2.02 2dupA1 MET 180 HG2 0.34 -0.01 -0.42 -0.04 2.63 2.50 2dupA1 MET 180 HG3 0.26 0.23 -0.00 -0.04 2.56 3.01 2dupA1 MET 180 HE3 0.19 -0.01 -0.32 -0.04 2.10 1.93 2dupA1 VAL 181 H 0.13 0.24 0.15 -0.55 8.24 8.22 2dupA1 VAL 181 HA 0.20 0.34 0.97 -0.75 4.13 4.89 2dupA1 VAL 181 HB 0.08 -0.03 0.00 -0.04 2.12 2.13 2dupA1 VAL 181 HG13 0.08 0.04 -0.26 -0.04 0.97 0.79 2dupA1 VAL 181 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 2dupA1 ASN 182 H 0.15 0.64 0.31 -0.55 8.53 9.08 2dupA1 ASN 182 HA -0.09 0.06 0.90 -0.75 4.76 4.87 2dupA1 ASN 182 HB2 -0.61 -0.02 -0.37 -0.04 2.88 1.84 2dupA1 ASN 182 HB3 -0.85 0.11 -0.16 -0.04 2.79 1.86 2dupA1 ASN 182 HD21 -0.35 0.45 0.00 -0.04 7.03 7.09 2dupA1 ASN 182 HD22 -1.42 -0.06 -0.15 -0.04 7.74 6.07 2dupA1 ASN 183 H -0.11 0.01 0.20 -0.55 8.53 8.08 2dupA1 ASN 183 HA 0.01 0.18 0.88 -0.75 4.76 5.08 2dupA1 ASN 183 HB2 0.04 0.03 0.23 -0.04 2.88 3.14 2dupA1 ASN 183 HB3 0.02 0.28 0.11 -0.04 2.79 3.16 2dupA1 ASN 183 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2dupA1 ASN 183 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 2dupA1 GLY 184 H -0.42 0.21 -0.11 -0.55 8.43 7.56 2dupA1 GLY 184 HA2 -0.58 0.28 0.04 -0.51 4.01 3.25 2dupA1 GLY 184 HA3 -0.44 0.18 0.67 -0.51 4.01 3.90 2dupA1 SER 185 H -0.13 -0.05 -0.15 -0.55 8.46 7.59 2dupA1 SER 185 HA -0.04 0.17 0.27 -0.75 4.49 4.14 2dupA1 SER 185 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.88 2dupA1 SER 185 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 2dupA1 LEU 186 H -0.11 -0.04 -0.03 -0.55 8.37 7.64 2dupA1 LEU 186 HA 0.02 0.14 0.48 -0.75 4.35 4.23 2dupA1 LEU 186 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.48 2dupA1 LEU 186 HB3 0.07 0.06 -0.04 -0.04 1.64 1.69 2dupA1 LEU 186 HG -0.03 -0.18 0.08 -0.04 1.64 1.47 2dupA1 LEU 186 HD13 0.06 0.05 0.06 -0.04 0.93 1.06 2dupA1 LEU 186 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2dupA1 SER 187 H 0.08 0.24 0.16 -0.55 8.46 8.40 2dupA1 SER 187 HA 0.14 0.03 0.83 -0.75 4.49 4.73 2dupA1 SER 187 HB2 0.07 0.11 -0.05 -0.04 3.95 4.05 2dupA1 SER 187 HB3 0.10 -0.02 0.05 -0.04 3.93 4.01 2dupA1 TYR 188 H 0.33 0.12 0.05 -0.55 8.29 8.25 2dupA1 TYR 188 HA 0.13 0.07 0.56 -0.75 4.56 4.57 2dupA1 TYR 188 HB2 0.26 0.08 -0.04 -0.04 3.06 3.32 2dupA1 TYR 188 HB3 0.04 -0.01 0.03 -0.04 2.98 3.00 2dupA1 TYR 188 HD2 -0.36 0.02 -0.22 -0.04 7.15 6.55 2dupA1 TYR 188 HE2 -0.37 0.06 -0.22 -0.04 6.85 6.27 2dupA1 ASP 189 H -0.30 0.15 0.08 -0.55 8.40 7.78 2dupA1 ASP 189 HA 0.01 0.18 0.68 -0.75 4.63 4.74 2dupA1 ASP 189 HB2 0.23 0.18 -0.00 -0.04 2.71 3.08 2dupA1 ASP 189 HB3 -0.12 -0.11 0.12 -0.04 2.70 2.55 2dupA1 HIS 190 H 0.13 0.31 0.12 -0.55 8.41 8.43 2dupA1 HIS 190 HA -0.09 0.09 0.30 -0.75 4.63 4.17 2dupA1 HIS 190 HB2 0.01 -0.01 0.15 -0.04 3.26 3.37 2dupA1 HIS 190 HB3 0.01 0.06 -0.00 -0.04 3.20 3.23 2dupA1 HIS 190 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 2dupA1 HIS 190 HE1 0.09 -0.03 -0.16 -0.04 7.75 7.60 2dupA1 SER 191 H 0.07 0.12 -0.07 -0.55 8.46 8.03 2dupA1 SER 191 HA 0.01 0.14 0.24 -0.75 4.49 4.13 2dupA1 SER 191 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 2dupA1 SER 191 HB3 0.05 0.01 0.08 -0.04 3.93 4.04 2dupA1 LYS 192 H -0.17 0.08 -0.60 -0.55 8.42 7.17 2dupA1 LYS 192 HA -0.22 0.21 0.84 -0.75 4.32 4.40 2dupA1 LYS 192 HB2 -0.85 -0.10 0.02 -0.04 1.87 0.89 2dupA1 LYS 192 HB3 -0.83 0.05 0.13 -0.04 1.79 1.10 2dupA1 LYS 192 HG2 0.05 -0.07 -0.19 -0.04 1.46 1.21 2dupA1 LYS 192 HG3 -0.04 0.06 -0.06 -0.04 1.46 1.38 2dupA1 LYS 192 HD2 -0.11 0.17 -0.12 -0.04 1.69 1.59 2dupA1 LYS 192 HD3 0.05 0.00 -0.25 -0.04 1.68 1.45 2dupA1 LYS 192 HE2 0.21 0.03 -0.05 -0.04 2.99 3.14 2dupA1 LYS 192 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.82 2dupA1 ASP 193 H -0.17 0.61 -0.15 -0.55 8.40 8.15 2dupA1 ASP 193 HA -0.02 0.06 0.36 -0.75 4.63 4.27 2dupA1 ASP 193 HB2 -0.01 0.15 -0.09 -0.04 2.71 2.72 2dupA1 ASP 193 HB3 0.25 0.05 0.17 -0.04 2.70 3.12 2dupA1 GLY 194 H -0.59 0.68 -0.10 -0.55 8.43 7.87 2dupA1 GLY 194 HA2 -0.54 -0.21 0.27 -0.51 4.01 3.02 2dupA1 GLY 194 HA3 -0.39 0.12 0.25 -0.51 4.01 3.48 2dupA1 ARG 195 H -0.49 0.31 -0.47 -0.55 8.46 7.26 2dupA1 ARG 195 HA -0.17 0.11 0.29 -0.75 4.34 3.81 2dupA1 ARG 195 HB2 -0.46 0.25 0.13 -0.04 1.90 1.78 2dupA1 ARG 195 HB3 -1.15 -0.15 0.07 -0.04 1.80 0.53 2dupA1 ARG 195 HG2 -0.18 0.04 -0.12 -0.04 1.67 1.37 2dupA1 ARG 195 HG3 -0.23 -0.01 0.01 -0.04 1.67 1.40 2dupA1 ARG 195 HD2 -1.17 -0.05 -0.07 -0.04 3.22 1.89 2dupA1 ARG 195 HD3 -0.11 0.03 -0.06 -0.04 3.22 3.04 2dupA1 TRP 196 H -0.66 -0.04 -0.22 -0.55 7.97 6.51 2dupA1 TRP 196 HA 0.00 0.12 0.36 -0.75 4.62 4.35 2dupA1 TRP 196 HB2 -0.00 0.00 -0.09 -0.04 3.23 3.09 2dupA1 TRP 196 HB3 -0.00 0.06 0.05 -0.04 3.23 3.29 2dupA1 TRP 196 HD1 -0.03 0.00 -0.01 -0.04 7.22 7.13 2dupA1 TRP 196 HE1 -0.03 -0.04 -0.03 -0.04 10.20 10.06 2dupA1 TRP 196 HE3 -0.01 0.09 -0.07 -0.04 7.59 7.56 2dupA1 TRP 196 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 2dupA1 TRP 196 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.08 2dupA1 TRP 196 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.13 2dupA1 THR 197 H 0.12 0.28 -0.39 -0.55 8.28 7.74 2dupA1 THR 197 HA 0.18 0.24 0.86 -0.75 4.39 4.92 2dupA1 THR 197 HB 0.21 -0.01 0.06 -0.04 4.32 4.54 2dupA1 THR 197 HG23 0.19 -0.02 -0.18 -0.04 1.22 1.16 2dupA1 GLU 198 H 0.13 0.24 -0.13 -0.55 8.60 8.29 2dupA1 GLU 198 HA 0.19 0.12 0.59 -0.75 4.29 4.43 2dupA1 GLU 198 HB2 0.19 -0.03 -0.01 -0.04 2.09 2.20 2dupA1 GLU 198 HB3 0.10 0.07 0.10 -0.04 1.99 2.21 2dupA1 GLU 198 HG2 0.13 0.02 -0.64 -0.04 2.34 1.82 2dupA1 GLU 198 HG3 0.18 0.06 -0.17 -0.04 2.34 2.36 2dupA1 LEU 199 H 0.13 0.42 0.36 -0.55 8.37 8.73 2dupA1 LEU 199 HA 0.17 0.12 0.70 -0.75 4.35 4.58 2dupA1 LEU 199 HB2 0.08 -0.08 0.13 -0.04 1.64 1.72 2dupA1 LEU 199 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.70 2dupA1 LEU 199 HG 0.12 -0.02 0.05 -0.04 1.64 1.75 2dupA1 LEU 199 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2dupA1 LEU 199 HD23 0.23 0.02 -0.02 -0.04 0.89 1.07 2dupA1 ALA 200 H 0.08 0.20 0.25 -0.55 8.40 8.38 2dupA1 ALA 200 HA 0.08 0.18 0.64 -0.75 4.34 4.49 2dupA1 ALA 200 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2dupA1 GLY 201 H 0.05 0.34 0.26 -0.55 8.43 8.54 2dupA1 GLY 201 HA2 -0.15 0.15 0.66 -0.51 4.01 4.17 2dupA1 GLY 201 HA3 -0.00 0.00 0.40 -0.51 4.01 3.90 2dupA1 CYS 202 H -0.85 0.59 0.36 -0.55 8.50 8.05 2dupA1 CYS 202 HA -0.14 0.03 0.66 -0.75 4.58 4.39 2dupA1 CYS 202 HB2 -0.07 0.03 0.23 -0.04 2.97 3.12 2dupA1 CYS 202 HB3 -0.11 0.17 -0.16 -0.04 2.97 2.83 2dupA1 THR 203 H -0.02 0.08 0.21 -0.55 8.28 8.00 2dupA1 THR 203 HA -0.05 0.25 0.95 -0.75 4.39 4.79 2dupA1 THR 203 HB 0.11 0.18 0.21 -0.04 4.32 4.78 2dupA1 THR 203 HG23 0.05 -0.03 0.11 -0.04 1.22 1.31 2dupA1 ALA 204 H 0.00 0.76 0.23 -0.55 8.40 8.85 2dupA1 ALA 204 HA 0.07 0.05 0.53 -0.75 4.34 4.24 2dupA1 ALA 204 HB3 0.20 0.00 -0.12 -0.04 1.41 1.46 2dupA1 ASP 205 H 0.08 0.17 -0.00 -0.55 8.40 8.09 2dupA1 ASP 205 HA -0.09 0.13 0.54 -0.75 4.63 4.45 2dupA1 ASP 205 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 2dupA1 ASP 205 HB3 0.05 -0.01 0.20 -0.04 2.70 2.89 2dupA1 PHE 206 H -0.46 0.32 0.09 -0.55 8.34 7.74 2dupA1 PHE 206 HA 0.08 0.24 0.87 -0.75 4.62 5.06 2dupA1 PHE 206 HB2 0.44 -0.02 0.06 -0.04 3.15 3.59 2dupA1 PHE 206 HB3 0.25 -0.04 -0.16 -0.04 3.06 3.08 2dupA1 PHE 206 HD2 0.18 -0.04 -0.28 -0.04 7.28 7.11 2dupA1 PHE 206 HE2 0.06 -0.03 -0.22 -0.04 7.38 7.16 2dupA1 PHE 206 HZ 0.06 -0.03 -0.51 -0.04 7.32 6.79 2dupA1 ARG 207 H -0.18 0.09 -0.07 -0.55 8.46 7.75 2dupA1 ARG 207 HA 0.10 0.19 0.73 -0.75 4.34 4.60 2dupA1 ARG 207 HB2 -0.32 -0.06 0.08 -0.04 1.90 1.56 2dupA1 ARG 207 HB3 -0.17 0.07 -0.02 -0.04 1.80 1.63 2dupA1 ARG 207 HG2 -0.06 0.02 -0.11 -0.04 1.67 1.48 2dupA1 ARG 207 HG3 -0.01 -0.06 -0.12 -0.04 1.67 1.44 2dupA1 ARG 207 HD2 -0.40 -0.01 -0.11 -0.04 3.22 2.66 2dupA1 ARG 207 HD3 -0.47 0.06 -0.08 -0.04 3.22 2.69 2dupA1 ASN 208 H 0.02 0.55 0.39 -0.55 8.53 8.94 2dupA1 ASN 208 HA -0.02 -0.03 0.45 -0.75 4.76 4.41 2dupA1 ASN 208 HB2 -0.06 0.09 -0.28 -0.04 2.88 2.59 2dupA1 ASN 208 HB3 -0.04 0.00 0.23 -0.04 2.79 2.95 2dupA1 ASN 208 HD21 -0.03 0.30 0.13 -0.04 7.03 7.40 2dupA1 ASN 208 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 2dupA1 ARG 209 H -0.11 0.11 0.07 -0.55 8.46 7.97 2dupA1 ARG 209 HA -0.17 0.21 0.84 -0.75 4.34 4.46 2dupA1 ARG 209 HB2 -0.23 0.01 0.01 -0.04 1.90 1.66 2dupA1 ARG 209 HB3 -0.61 -0.02 0.00 -0.04 1.80 1.13 2dupA1 ARG 209 HG2 -0.05 -0.07 -0.68 -0.04 1.67 0.82 2dupA1 ARG 209 HG3 -0.05 0.07 -0.07 -0.04 1.67 1.58 2dupA1 ARG 209 HD2 -0.13 -0.12 0.04 -0.04 3.22 2.97 2dupA1 ARG 209 HD3 -0.06 0.13 -0.19 -0.04 3.22 3.07 2dupA1 ASP 210 H -0.31 0.18 0.13 -0.55 8.40 7.85 2dupA1 ASP 210 HA -0.11 0.12 0.40 -0.75 4.63 4.28 2dupA1 ASP 210 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2dupA1 ASP 210 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2dupA1 HIS 211 H -0.56 0.31 -0.47 -0.55 8.41 7.14 2dupA1 HIS 211 HA -0.04 0.09 0.59 -0.75 4.63 4.51 2dupA1 HIS 211 HB2 -0.02 -0.05 0.03 -0.04 3.26 3.18 2dupA1 HIS 211 HB3 -0.02 0.08 -0.10 -0.04 3.20 3.11 2dupA1 HIS 211 HD2 -0.02 0.27 -0.35 -0.04 6.97 6.83 2dupA1 HIS 211 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2dupA1 ASP 212 H 0.07 0.06 0.09 -0.55 8.40 8.08 2dupA1 ASP 212 HA -0.14 0.08 0.40 -0.75 4.63 4.21 2dupA1 ASP 212 HB2 0.06 -0.05 0.09 -0.04 2.71 2.76 2dupA1 ASP 212 HB3 -0.70 0.05 0.04 -0.04 2.70 2.04 2dupA1 THR 213 H -0.45 0.26 0.31 -0.55 8.28 7.85 2dupA1 THR 213 HA -0.09 0.28 1.06 -0.75 4.39 4.88 2dupA1 THR 213 HB -0.38 -0.04 0.10 -0.04 4.32 3.96 2dupA1 THR 213 HG23 -0.10 0.04 0.03 -0.04 1.22 1.16 2dupA1 PHE 214 H 0.22 0.52 0.34 -0.55 8.34 8.87 2dupA1 PHE 214 HA 0.18 0.36 1.21 -0.75 4.62 5.62 2dupA1 PHE 214 HB2 0.07 -0.10 -0.01 -0.04 3.15 3.06 2dupA1 PHE 214 HB3 0.33 0.03 0.01 -0.04 3.06 3.39 2dupA1 PHE 214 HD2 -0.03 0.07 -0.15 -0.04 7.28 7.13 2dupA1 PHE 214 HE2 -0.28 -0.00 -0.12 -0.04 7.38 6.94 2dupA1 PHE 214 HZ -0.42 0.00 -0.06 -0.04 7.32 6.79 2dupA1 LEU 215 H 0.50 0.59 0.42 -0.55 8.37 9.34 2dupA1 LEU 215 HA 0.31 0.23 0.94 -0.75 4.35 5.07 2dupA1 LEU 215 HB2 0.16 -0.02 -0.06 -0.04 1.64 1.68 2dupA1 LEU 215 HB3 0.09 -0.04 0.10 -0.04 1.64 1.75 2dupA1 LEU 215 HG -0.04 0.10 -0.07 -0.04 1.64 1.59 2dupA1 LEU 215 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 2dupA1 LEU 215 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.52 2dupA1 ALA 216 H -0.26 0.72 0.35 -0.55 8.40 8.67 2dupA1 ALA 216 HA -0.20 0.32 1.06 -0.75 4.34 4.77 2dupA1 ALA 216 HB3 -1.45 -0.03 -0.02 -0.04 1.41 -0.13 2dupA1 VAL 217 H 0.05 0.62 0.28 -0.55 8.24 8.64 2dupA1 VAL 217 HA -0.03 0.30 1.12 -0.75 4.13 4.77 2dupA1 VAL 217 HB 0.21 -0.05 0.14 -0.04 2.12 2.38 2dupA1 VAL 217 HG13 0.18 0.00 -0.18 -0.04 0.97 0.93 2dupA1 VAL 217 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 2dupA1 ARG 218 H -0.06 0.75 0.37 -0.55 8.46 8.97 2dupA1 ARG 218 HA -0.01 0.22 1.15 -0.75 4.34 4.95 2dupA1 ARG 218 HB2 -0.09 -0.07 -0.06 -0.04 1.90 1.64 2dupA1 ARG 218 HB3 -0.11 -0.04 0.14 -0.04 1.80 1.75 2dupA1 ARG 218 HG2 -0.15 0.05 -0.21 -0.04 1.67 1.32 2dupA1 ARG 218 HG3 -0.06 -0.01 -0.07 -0.04 1.67 1.48 2dupA1 ARG 218 HD2 -0.09 -0.03 -0.09 -0.04 3.22 2.96 2dupA1 ARG 218 HD3 -0.10 -0.01 -0.10 -0.04 3.22 2.96 2dupA1 TYR 219 H -0.55 0.80 0.37 -0.55 8.29 8.36 2dupA1 TYR 219 HA -0.42 0.38 1.05 -0.75 4.56 4.81 2dupA1 TYR 219 HB2 -0.94 -0.02 -0.18 -0.04 3.06 1.89 2dupA1 TYR 219 HB3 -2.47 -0.02 0.08 -0.04 2.98 0.53 2dupA1 TYR 219 HD2 -0.52 0.03 -0.15 -0.04 7.15 6.48 2dupA1 TYR 219 HE2 -0.04 0.09 -0.16 -0.04 6.85 6.69 2dupA1 SER 220 H -0.57 0.59 0.17 -0.55 8.46 8.10 2dupA1 SER 220 HA -0.46 0.13 0.75 -0.75 4.49 4.15 2dupA1 SER 220 HB2 -0.24 0.02 -0.18 -0.04 3.95 3.51 2dupA1 SER 220 HB3 -0.22 0.00 -0.03 -0.04 3.93 3.65 2dupA1 ARG 221 H -0.21 0.26 0.14 -0.55 8.46 8.10 2dupA1 ARG 221 HA 0.01 0.07 0.36 -0.75 4.34 4.04 2dupA1 ARG 221 HB2 -0.11 0.13 -0.06 -0.04 1.90 1.81 2dupA1 ARG 221 HB3 -0.04 0.01 0.21 -0.04 1.80 1.93 2dupA1 ARG 221 HG2 0.05 0.04 0.04 -0.04 1.67 1.76 2dupA1 ARG 221 HG3 -0.10 -0.06 -0.13 -0.04 1.67 1.34 2dupA1 ARG 221 HD2 -0.18 0.05 -0.02 -0.04 3.22 3.03 2dupA1 ARG 221 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.05 2dupA1 GLY 222 H -0.40 0.15 -0.09 -0.55 8.43 7.54 2dupA1 GLY 222 HA2 -0.01 0.44 0.39 -0.51 4.01 4.33 2dupA1 GLY 222 HA3 -0.06 0.00 0.46 -0.51 4.01 3.91 2dupA1 ARG 223 H -0.25 0.36 -0.60 -0.55 8.46 7.42 2dupA1 ARG 223 HA -0.05 0.17 0.90 -0.75 4.34 4.61 2dupA1 ARG 223 HB2 -0.10 0.00 0.05 -0.04 1.90 1.81 2dupA1 ARG 223 HB3 -0.15 0.06 0.11 -0.04 1.80 1.78 2dupA1 ARG 223 HG2 -0.07 -0.02 -0.28 -0.04 1.67 1.25 2dupA1 ARG 223 HG3 -0.05 0.02 -0.09 -0.04 1.67 1.50 2dupA1 ARG 223 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2dupA1 ARG 223 HD3 -0.08 -0.02 -0.08 -0.04 3.22 3.00 2dupA1 LEU 224 H -0.01 0.84 0.39 -0.55 8.37 9.05 2dupA1 LEU 224 HA 0.02 0.35 1.13 -0.75 4.35 5.09 2dupA1 LEU 224 HB2 0.12 -0.00 -0.15 -0.04 1.64 1.57 2dupA1 LEU 224 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 2dupA1 LEU 224 HG -0.02 -0.03 -0.34 -0.04 1.64 1.21 2dupA1 LEU 224 HD13 -0.03 0.05 -0.12 -0.04 0.93 0.79 2dupA1 LEU 224 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2dupA1 THR 225 H -0.07 0.65 0.36 -0.55 8.28 8.67 2dupA1 THR 225 HA -0.05 0.30 1.10 -0.75 4.39 4.98 2dupA1 THR 225 HB -0.10 -0.09 0.07 -0.04 4.32 4.16 2dupA1 THR 225 HG23 -0.07 -0.00 -0.03 -0.04 1.22 1.08 2dupA1 VAL 226 H -0.06 0.59 0.37 -0.55 8.24 8.59 2dupA1 VAL 226 HA -0.10 0.41 1.17 -0.75 4.13 4.85 2dupA1 VAL 226 HB -0.07 -0.11 0.10 -0.04 2.12 2.00 2dupA1 VAL 226 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2dupA1 VAL 226 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 2dupA1 MET 227 H -0.19 0.59 0.33 -0.55 8.47 8.66 2dupA1 MET 227 HA 0.01 0.22 0.93 -0.75 4.52 4.94 2dupA1 MET 227 HB2 -0.38 -0.08 -0.06 -0.04 2.15 1.58 2dupA1 MET 227 HB3 0.13 0.02 -0.20 -0.04 2.03 1.94 2dupA1 MET 227 HG2 -0.03 0.01 -0.28 -0.04 2.63 2.28 2dupA1 MET 227 HG3 -0.16 -0.07 -0.52 -0.04 2.56 1.77 2dupA1 MET 227 HE3 -0.49 -0.01 -0.16 -0.04 2.10 1.41 2dupA1 THR 228 H 0.19 0.70 0.31 -0.55 8.28 8.93 2dupA1 THR 228 HA 0.36 0.25 1.16 -0.75 4.39 5.40 2dupA1 THR 228 HB 0.23 0.03 0.07 -0.04 4.32 4.61 2dupA1 THR 228 HG23 0.10 0.02 -0.18 -0.04 1.22 1.12 2dupA1 ASP 229 H 0.37 0.74 0.21 -0.55 8.40 9.17 2dupA1 ASP 229 HA 0.04 0.17 0.77 -0.75 4.63 4.85 2dupA1 ASP 229 HB2 -0.55 0.12 -0.13 -0.04 2.71 2.10 2dupA1 ASP 229 HB3 -0.13 -0.02 0.09 -0.04 2.70 2.60 2dupA1 LEU 230 H 0.09 0.14 0.13 -0.55 8.37 8.19 2dupA1 LEU 230 HA 0.15 0.25 0.87 -0.75 4.35 4.86 2dupA1 LEU 230 HB2 0.14 -0.01 -0.01 -0.04 1.64 1.72 2dupA1 LEU 230 HB3 0.16 0.24 0.11 -0.04 1.64 2.10 2dupA1 LEU 230 HG 0.20 -0.12 -0.16 -0.04 1.64 1.52 2dupA1 LEU 230 HD13 0.26 0.02 -0.29 -0.04 0.93 0.88 2dupA1 LEU 230 HD23 0.27 0.04 -0.18 -0.04 0.89 0.98 2dupA1 GLU 231 H 0.02 -0.10 0.12 -0.55 8.60 8.09 2dupA1 GLU 231 HA 0.07 0.31 0.67 -0.75 4.29 4.59 2dupA1 GLU 231 HB2 -0.03 -0.09 0.04 -0.04 2.09 1.97 2dupA1 GLU 231 HB3 -0.03 0.09 0.10 -0.04 1.99 2.10 2dupA1 GLU 231 HG2 0.06 -0.18 -0.09 -0.04 2.34 2.09 2dupA1 GLU 231 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 2dupA1 ASP 232 H -0.12 0.04 -0.04 -0.55 8.40 7.73 2dupA1 ASP 232 HA -0.17 0.02 0.26 -0.75 4.63 3.98 2dupA1 ASP 232 HB2 -1.18 0.00 -0.36 -0.04 2.71 1.14 2dupA1 ASP 232 HB3 -0.37 0.20 0.25 -0.04 2.70 2.74 2dupA1 LYS 233 H -0.12 -0.07 -0.18 -0.55 8.42 7.49 2dupA1 LYS 233 HA -0.11 0.28 0.69 -0.75 4.32 4.43 2dupA1 LYS 233 HB2 -0.08 -0.08 -0.00 -0.04 1.87 1.67 2dupA1 LYS 233 HB3 -0.08 0.05 0.07 -0.04 1.79 1.80 2dupA1 LYS 233 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.35 2dupA1 LYS 233 HG3 -0.08 0.06 -0.26 -0.04 1.46 1.13 2dupA1 LYS 233 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.52 2dupA1 LYS 233 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2dupA1 LYS 233 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 2dupA1 LYS 233 HE3 -0.04 0.06 -0.03 -0.04 2.99 2.95 2dupA1 ASN 234 H -0.18 -0.02 -0.30 -0.55 8.53 7.48 2dupA1 ASN 234 HA -0.32 -0.01 0.19 -0.75 4.76 3.86 2dupA1 ASN 234 HB2 -0.16 0.00 -0.14 -0.04 2.88 2.54 2dupA1 ASN 234 HB3 -0.15 0.19 -0.05 -0.04 2.79 2.74 2dupA1 ASN 234 HD21 -0.14 -0.02 0.02 -0.04 7.03 6.85 2dupA1 ASN 234 HD22 -0.13 0.04 0.04 -0.04 7.74 7.66 2dupA1 GLU 235 H -0.26 -0.01 -0.21 -0.55 8.60 7.57 2dupA1 GLU 235 HA -0.23 0.16 0.75 -0.75 4.29 4.22 2dupA1 GLU 235 HB2 -0.10 0.17 -0.34 -0.04 2.09 1.78 2dupA1 GLU 235 HB3 -0.07 -0.10 -0.11 -0.04 1.99 1.66 2dupA1 GLU 235 HG2 -0.01 0.08 -0.20 -0.04 2.34 2.17 2dupA1 GLU 235 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.26 2dupA1 TRP 236 H -0.10 0.17 0.04 -0.55 7.97 7.53 2dupA1 TRP 236 HA -0.04 0.20 0.65 -0.75 4.62 4.68 2dupA1 TRP 236 HB2 -0.04 0.00 0.09 -0.04 3.23 3.23 2dupA1 TRP 236 HB3 -0.04 0.00 -0.15 -0.04 3.23 3.00 2dupA1 TRP 236 HD1 -0.07 0.02 -0.06 -0.04 7.22 7.08 2dupA1 TRP 236 HE1 -0.15 0.02 -0.11 -0.04 10.20 9.91 2dupA1 TRP 236 HE3 -0.03 0.06 -0.55 -0.04 7.59 7.02 2dupA1 TRP 236 HZ2 -0.88 0.01 -0.15 -0.04 7.44 6.39 2dupA1 TRP 236 HZ3 0.04 -0.02 -0.56 -0.04 7.13 6.56 2dupA1 TRP 236 HH2 -0.16 0.01 -0.28 -0.04 7.19 6.72 2dupA1 LYS 237 H 0.23 0.78 0.35 -0.55 8.42 9.23 2dupA1 LYS 237 HA 0.09 0.09 0.75 -0.75 4.32 4.50 2dupA1 LYS 237 HB2 0.07 -0.03 0.05 -0.04 1.87 1.91 2dupA1 LYS 237 HB3 0.11 -0.00 0.21 -0.04 1.79 2.07 2dupA1 LYS 237 HG2 0.06 0.25 -0.17 -0.04 1.46 1.55 2dupA1 LYS 237 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 2dupA1 LYS 237 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 2dupA1 LYS 237 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 2dupA1 LYS 237 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2dupA1 LYS 237 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 2dupA1 ASN 238 H 0.05 0.11 0.15 -0.55 8.53 8.30 2dupA1 ASN 238 HA 0.03 0.07 0.39 -0.75 4.76 4.49 2dupA1 ASN 238 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 2dupA1 ASN 238 HB3 0.02 0.02 0.04 -0.04 2.79 2.82 2dupA1 ASN 238 HD21 -0.02 0.18 -0.27 -0.04 7.03 6.88 2dupA1 ASN 238 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.65 2dupA1 CYS 239 H -0.01 0.14 0.28 -0.55 8.50 8.36 2dupA1 CYS 239 HA -0.02 0.13 0.77 -0.75 4.58 4.71 2dupA1 CYS 239 HB2 0.01 -0.01 -0.15 -0.04 2.97 2.78 2dupA1 CYS 239 HB3 -0.03 0.19 0.06 -0.04 2.97 3.15 2dupA1 ILE 240 H -0.03 0.50 0.40 -0.55 8.25 8.57 2dupA1 ILE 240 HA -0.02 0.22 0.94 -0.75 4.18 4.57 2dupA1 ILE 240 HB -0.05 -0.09 0.07 -0.04 1.89 1.78 2dupA1 ILE 240 HG12 -0.04 0.02 -0.30 -0.04 1.49 1.13 2dupA1 ILE 240 HG13 -0.07 -0.04 -0.64 -0.04 1.21 0.41 2dupA1 ILE 240 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.68 2dupA1 ILE 240 HD13 -0.08 0.02 -0.27 -0.04 0.88 0.51 2dupA1 ASP 241 H -0.01 0.26 0.10 -0.55 8.40 8.20 2dupA1 ASP 241 HA -0.03 0.24 0.76 -0.75 4.63 4.85 2dupA1 ASP 241 HB2 -0.02 -0.05 -0.14 -0.04 2.71 2.46 2dupA1 ASP 241 HB3 -0.01 -0.00 0.13 -0.04 2.70 2.78 2dupA1 ILE 242 H -0.01 0.63 0.32 -0.55 8.25 8.63 2dupA1 ILE 242 HA 0.00 0.17 0.94 -0.75 4.18 4.54 2dupA1 ILE 242 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2dupA1 ILE 242 HG12 -0.00 0.05 0.08 -0.04 1.49 1.57 2dupA1 ILE 242 HG13 0.00 0.01 -0.17 -0.04 1.21 1.01 2dupA1 ILE 242 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dupA1 ILE 242 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 2dupA1 THR 243 H -0.02 0.19 0.24 -0.55 8.28 8.14 2dupA1 THR 243 HA -0.03 0.31 0.93 -0.75 4.39 4.84 2dupA1 THR 243 HB -0.04 -0.03 0.12 -0.04 4.32 4.33 2dupA1 THR 243 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 2dupA1 GLY 244 H -0.04 0.15 0.18 -0.55 8.43 8.16 2dupA1 GLY 244 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 2dupA1 GLY 244 HA3 -0.12 0.25 0.67 -0.51 4.01 4.30 2dupA1 VAL 245 H 0.01 0.52 0.01 -0.55 8.24 8.22 2dupA1 VAL 245 HA -0.03 0.15 0.83 -0.75 4.13 4.33 2dupA1 VAL 245 HB 0.21 0.01 -0.07 -0.04 2.12 2.24 2dupA1 VAL 245 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 2dupA1 VAL 245 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 2dupA1 ARG 246 H 0.01 0.83 0.36 -0.55 8.46 9.10 2dupA1 ARG 246 HA 0.08 0.06 0.78 -0.75 4.34 4.50 2dupA1 ARG 246 HB2 -0.02 0.03 0.09 -0.04 1.90 1.97 2dupA1 ARG 246 HB3 -0.03 0.07 -0.04 -0.04 1.80 1.76 2dupA1 ARG 246 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.44 2dupA1 ARG 246 HG3 -0.04 -0.01 -0.32 -0.04 1.67 1.26 2dupA1 ARG 246 HD2 -0.06 -0.04 -0.10 -0.04 3.22 2.98 2dupA1 ARG 246 HD3 -0.05 -0.01 -0.13 -0.04 3.22 2.99 2dupA1 LEU 247 H 0.18 0.24 0.12 -0.55 8.37 8.36 2dupA1 LEU 247 HA 0.02 0.17 0.77 -0.75 4.35 4.55 2dupA1 LEU 247 HB2 -0.13 -0.05 -0.05 -0.04 1.64 1.37 2dupA1 LEU 247 HB3 0.12 0.15 -0.06 -0.04 1.64 1.81 2dupA1 LEU 247 HG -0.15 -0.09 -0.49 -0.04 1.64 0.87 2dupA1 LEU 247 HD13 -0.45 -0.01 -0.13 -0.04 0.93 0.29 2dupA1 LEU 247 HD23 0.13 0.03 -0.04 -0.04 0.89 0.97 2dupA1 PRO 248 HA 0.08 0.09 0.66 -0.51 4.44 4.76 2dupA1 PRO 248 HB2 -0.19 0.21 0.13 -0.04 2.28 2.38 2dupA1 PRO 248 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.88 2dupA1 PRO 248 HG2 -1.51 -0.05 -0.10 -0.04 2.03 0.33 2dupA1 PRO 248 HG3 -0.41 0.13 0.01 -0.04 2.03 1.71 2dupA1 PRO 248 HD2 -0.35 -0.02 0.11 -0.04 3.68 3.38 2dupA1 PRO 248 HD3 -0.12 0.14 -0.14 -0.04 3.65 3.49 2dupA1 THR 249 H 0.20 0.21 -0.01 -0.55 8.28 8.12 2dupA1 THR 249 HA 0.16 0.22 0.75 -0.75 4.39 4.76 2dupA1 THR 249 HB 0.12 -0.07 0.14 -0.04 4.32 4.48 2dupA1 THR 249 HG23 0.20 0.06 -0.20 -0.04 1.22 1.23 2dupA1 GLY 250 H -0.48 0.78 0.19 -0.55 8.43 8.38 2dupA1 GLY 250 HA2 -1.33 -0.07 0.09 -0.51 4.01 2.19 2dupA1 GLY 250 HA3 -0.36 0.07 0.43 -0.51 4.01 3.64 2dupA1 TYR 251 H -0.34 0.11 -0.17 -0.55 8.29 7.34 2dupA1 TYR 251 HA -0.56 0.28 0.70 -0.75 4.56 4.23 2dupA1 TYR 251 HB2 -1.65 0.02 -0.16 -0.04 3.06 1.23 2dupA1 TYR 251 HB3 -1.15 -0.06 -0.32 -0.04 2.98 1.41 2dupA1 TYR 251 HD2 -0.30 0.11 -0.37 -0.04 7.15 6.55 2dupA1 TYR 251 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.66 2dupA1 TYR 252 H -0.23 0.66 0.19 -0.55 8.29 8.36 2dupA1 TYR 252 HA -0.15 0.11 0.85 -0.75 4.56 4.61 2dupA1 TYR 252 HB2 0.02 0.01 -0.05 -0.04 3.06 2.99 2dupA1 TYR 252 HB3 0.22 0.09 -0.08 -0.04 2.98 3.16 2dupA1 TYR 252 HD2 -0.15 0.16 -0.28 -0.04 7.15 6.85 2dupA1 TYR 252 HE2 -0.11 0.10 -0.06 -0.04 6.85 6.74 2dupA1 PHE 253 H 0.13 0.16 0.20 -0.55 8.34 8.28 2dupA1 PHE 253 HA 0.20 0.39 0.99 -0.75 4.62 5.45 2dupA1 PHE 253 HB2 0.02 -0.02 0.18 -0.04 3.15 3.29 2dupA1 PHE 253 HB3 0.18 -0.00 0.06 -0.04 3.06 3.26 2dupA1 PHE 253 HD2 -0.19 0.07 0.09 -0.04 7.28 7.21 2dupA1 PHE 253 HE2 -1.03 -0.04 -0.05 -0.04 7.38 6.22 2dupA1 PHE 253 HZ -2.81 -0.02 -0.10 -0.04 7.32 4.35 2dupA1 GLY 254 H 0.19 0.50 0.44 -0.55 8.43 9.01 2dupA1 GLY 254 HA2 -0.16 0.13 0.72 -0.51 4.01 4.19 2dupA1 GLY 254 HA3 -1.64 0.03 0.41 -0.51 4.01 2.30 2dupA1 ALA 255 H -0.48 0.56 0.45 -0.55 8.40 8.39 2dupA1 ALA 255 HA -0.11 0.30 1.02 -0.75 4.34 4.79 2dupA1 ALA 255 HB3 -0.17 -0.02 0.05 -0.04 1.41 1.23 2dupA1 SER 256 H 0.01 0.67 0.50 -0.55 8.46 9.10 2dupA1 SER 256 HA 0.04 0.17 0.96 -0.75 4.49 4.91 2dupA1 SER 256 HB2 0.21 0.05 0.10 -0.04 3.95 4.26 2dupA1 SER 256 HB3 0.23 -0.09 -0.18 -0.04 3.93 3.85 2dupA1 ALA 257 H 0.07 0.63 0.43 -0.55 8.40 8.99 2dupA1 ALA 257 HA -0.02 0.16 0.77 -0.75 4.34 4.50 2dupA1 ALA 257 HB3 -0.18 -0.02 -0.00 -0.04 1.41 1.16 2dupA1 GLY 258 H -0.06 0.32 0.29 -0.55 8.43 8.44 2dupA1 GLY 258 HA2 0.04 0.35 0.85 -0.51 4.01 4.74 2dupA1 GLY 258 HA3 0.02 -0.09 0.36 -0.51 4.01 3.80 2dupA1 THR 259 H 0.04 0.62 0.43 -0.55 8.28 8.83 2dupA1 THR 259 HA 0.08 0.04 0.62 -0.75 4.39 4.38 2dupA1 THR 259 HB 0.05 0.12 0.18 -0.04 4.32 4.63 2dupA1 THR 259 HG23 0.18 0.05 0.03 -0.04 1.22 1.44 2dupA1 GLY 260 H -0.01 0.58 0.09 -0.55 8.43 8.54 2dupA1 GLY 260 HA2 -0.03 0.20 0.89 -0.51 4.01 4.56 2dupA1 GLY 260 HA3 -0.05 -0.04 0.41 -0.51 4.01 3.81 2dupA1 ASP 261 H -0.08 0.15 0.15 -0.55 8.40 8.08 2dupA1 ASP 261 HA -0.05 0.13 0.57 -0.75 4.63 4.54 2dupA1 ASP 261 HB2 -0.10 -0.01 0.06 -0.04 2.71 2.62 2dupA1 ASP 261 HB3 -0.07 0.05 0.06 -0.04 2.70 2.69 2dupA1 LEU 262 H -0.11 -0.07 -0.17 -0.55 8.37 7.48 2dupA1 LEU 262 HA -0.08 0.23 0.63 -0.75 4.35 4.37 2dupA1 LEU 262 HB2 -0.24 -0.06 -0.32 -0.04 1.64 0.99 2dupA1 LEU 262 HB3 -0.15 0.03 -0.40 -0.04 1.64 1.08 2dupA1 LEU 262 HG -0.30 -0.17 -0.34 -0.04 1.64 0.80 2dupA1 LEU 262 HD13 -0.90 0.02 -0.08 -0.04 0.93 -0.07 2dupA1 LEU 262 HD23 -0.15 0.05 -0.16 -0.04 0.89 0.58 2dupA1 SER 263 H -0.00 0.25 0.08 -0.55 8.46 8.24 2dupA1 SER 263 HA 0.07 0.28 0.88 -0.75 4.49 4.97 2dupA1 SER 263 HB2 0.01 0.07 -0.17 -0.04 3.95 3.82 2dupA1 SER 263 HB3 0.01 -0.01 -0.77 -0.04 3.93 3.12 2dupA1 ASP 264 H -0.01 0.49 0.19 -0.55 8.40 8.52 2dupA1 ASP 264 HA -0.12 -0.05 0.48 -0.75 4.63 4.19 2dupA1 ASP 264 HB2 0.01 0.05 -0.53 -0.04 2.71 2.19 2dupA1 ASP 264 HB3 -0.63 0.05 -0.33 -0.04 2.70 1.74 2dupA1 ASN 265 H -0.36 0.52 0.33 -0.55 8.53 8.47 2dupA1 ASN 265 HA -0.24 0.26 0.71 -0.75 4.76 4.74 2dupA1 ASN 265 HB2 -1.28 0.03 0.21 -0.04 2.88 1.80 2dupA1 ASN 265 HB3 -0.49 0.01 0.02 -0.04 2.79 2.29 2dupA1 ASN 265 HD21 -0.16 -0.05 0.03 -0.04 7.03 6.81 2dupA1 ASN 265 HD22 -0.48 0.19 0.03 -0.04 7.74 7.44 2dupA1 HIS 266 H -0.05 0.48 0.19 -0.55 8.41 8.49 2dupA1 HIS 266 HA 0.03 0.19 0.89 -0.75 4.63 4.99 2dupA1 HIS 266 HB2 0.02 -0.12 0.14 -0.04 3.26 3.26 2dupA1 HIS 266 HB3 0.02 0.03 -0.04 -0.04 3.20 3.17 2dupA1 HIS 266 HD2 0.10 -0.02 -0.15 -0.04 6.97 6.86 2dupA1 HIS 266 HE1 0.08 0.16 -0.02 -0.04 7.75 7.92 2dupA1 ASP 267 H 0.08 0.77 0.28 -0.55 8.40 8.98 2dupA1 ASP 267 HA 0.03 0.27 1.06 -0.75 4.63 5.24 2dupA1 ASP 267 HB2 -0.06 -0.05 0.05 -0.04 2.71 2.61 2dupA1 ASP 267 HB3 -0.09 0.02 -0.15 -0.04 2.70 2.44 2dupA1 ILE 268 H 0.01 0.77 0.33 -0.55 8.25 8.82 2dupA1 ILE 268 HA 0.01 0.15 0.92 -0.75 4.18 4.50 2dupA1 ILE 268 HB -0.12 -0.01 0.11 -0.04 1.89 1.83 2dupA1 ILE 268 HG12 -0.04 -0.03 -0.23 -0.04 1.49 1.14 2dupA1 ILE 268 HG13 -0.13 -0.00 -0.09 -0.04 1.21 0.94 2dupA1 ILE 268 HG23 -0.14 0.01 -0.20 -0.04 0.93 0.56 2dupA1 ILE 268 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.75 2dupA1 ILE 269 H -0.12 0.63 0.27 -0.55 8.25 8.47 2dupA1 ILE 269 HA 0.06 0.08 0.84 -0.75 4.18 4.41 2dupA1 ILE 269 HB -0.67 -0.03 0.10 -0.04 1.89 1.25 2dupA1 ILE 269 HG12 -0.62 0.03 -0.28 -0.04 1.49 0.58 2dupA1 ILE 269 HG13 -0.66 -0.01 -0.10 -0.04 1.21 0.41 2dupA1 ILE 269 HG23 -0.09 0.06 0.04 -0.04 0.93 0.90 2dupA1 ILE 269 HD13 -0.08 -0.02 -0.31 -0.04 0.88 0.42 2dupA1 SER 270 H 0.04 0.35 0.34 -0.55 8.46 8.64 2dupA1 SER 270 HA 0.09 0.26 0.64 -0.75 4.49 4.72 2dupA1 SER 270 HB2 0.14 0.10 0.16 -0.04 3.95 4.31 2dupA1 SER 270 HB3 0.15 -0.00 -0.07 -0.04 3.93 3.97 2dupA1 MET 271 H -0.00 0.52 0.35 -0.55 8.47 8.79 2dupA1 MET 271 HA 0.08 0.32 0.87 -0.75 4.52 5.03 2dupA1 MET 271 HB2 -0.14 -0.08 0.17 -0.04 2.15 2.06 2dupA1 MET 271 HB3 -0.02 0.05 0.03 -0.04 2.03 2.06 2dupA1 MET 271 HG2 -0.06 0.04 0.00 -0.04 2.63 2.57 2dupA1 MET 271 HG3 -0.19 -0.09 -0.42 -0.04 2.56 1.82 2dupA1 MET 271 HE3 -0.02 0.01 -0.11 -0.04 2.10 1.95 2dupA1 LYS 272 H 0.11 0.65 0.29 -0.55 8.42 8.92 2dupA1 LYS 272 HA -0.10 0.13 1.03 -0.75 4.32 4.62 2dupA1 LYS 272 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 2dupA1 LYS 272 HB3 -0.39 0.01 -0.00 -0.04 1.79 1.37 2dupA1 LYS 272 HG2 0.03 0.06 -0.15 -0.04 1.46 1.36 2dupA1 LYS 272 HG3 0.13 -0.05 -0.25 -0.04 1.46 1.25 2dupA1 LYS 272 HD2 0.25 -0.02 -0.06 -0.04 1.69 1.82 2dupA1 LYS 272 HD3 0.12 0.00 -0.06 -0.04 1.68 1.70 2dupA1 LYS 272 HE2 0.10 0.03 -0.06 -0.04 2.99 3.02 2dupA1 LYS 272 HE3 0.17 -0.01 -0.07 -0.04 2.99 3.03 2dupA1 LEU 273 H -0.21 0.25 0.08 -0.55 8.37 7.94 2dupA1 LEU 273 HA -0.18 0.23 1.01 -0.75 4.35 4.65 2dupA1 LEU 273 HB2 -0.30 0.16 0.01 -0.04 1.64 1.47 2dupA1 LEU 273 HB3 -0.11 -0.02 0.10 -0.04 1.64 1.57 2dupA1 LEU 273 HG -0.60 0.04 -0.02 -0.04 1.64 1.01 2dupA1 LEU 273 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 2dupA1 LEU 273 HD23 -0.49 0.02 -0.14 -0.04 0.89 0.24 2dupA1 PHE 274 H 0.14 0.79 0.35 -0.55 8.34 9.06 2dupA1 PHE 274 HA 0.06 0.16 0.88 -0.75 4.62 4.96 2dupA1 PHE 274 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 2dupA1 PHE 274 HB3 0.05 0.05 -0.13 -0.04 3.06 3.00 2dupA1 PHE 274 HD2 -0.15 0.04 -0.11 -0.04 7.28 7.02 2dupA1 PHE 274 HE2 -0.29 -0.01 -0.06 -0.04 7.38 6.97 2dupA1 PHE 274 HZ -0.00 0.01 -0.08 -0.04 7.32 7.20 2dupA1 GLN 275 H 0.21 0.71 0.28 -0.55 8.47 9.12 2dupA1 GLN 275 HA 0.19 0.13 0.86 -0.75 4.36 4.79 2dupA1 GLN 275 HB2 0.14 -0.05 0.15 -0.04 2.15 2.35 2dupA1 GLN 275 HB3 0.15 0.02 0.18 -0.04 2.02 2.33 2dupA1 GLN 275 HG2 0.02 0.07 -0.26 -0.04 2.40 2.19 2dupA1 GLN 275 HG3 0.09 -0.01 0.15 -0.04 2.39 2.58 2dupA1 GLN 275 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2dupA1 GLN 275 HE22 0.03 0.02 0.07 -0.04 7.69 7.76 2dupA1 LEU 276 H 0.09 0.53 0.21 -0.55 8.37 8.66 2dupA1 LEU 276 HA -0.03 0.10 0.72 -0.75 4.35 4.38 2dupA1 LEU 276 HB2 -0.03 -0.03 -0.16 -0.04 1.64 1.38 2dupA1 LEU 276 HB3 -0.05 0.01 -0.15 -0.04 1.64 1.41 2dupA1 LEU 276 HG 0.08 0.01 -0.28 -0.04 1.64 1.40 2dupA1 LEU 276 HD13 -0.08 -0.00 -0.24 -0.04 0.93 0.56 2dupA1 LEU 276 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 2dupA1 MET 277 H -0.14 0.14 0.06 -0.55 8.47 7.99 2dupA1 MET 277 HA -0.12 0.10 0.58 -0.75 4.52 4.33 2dupA1 MET 277 HB2 -0.14 -0.02 0.18 -0.04 2.15 2.12 2dupA1 MET 277 HB3 -0.11 0.00 0.03 -0.04 2.03 1.91 2dupA1 MET 277 HG2 -0.69 0.02 -0.01 -0.04 2.63 1.91 2dupA1 MET 277 HG3 -0.24 0.00 -0.01 -0.04 2.56 2.28 2dupA1 MET 277 HE3 -0.34 0.02 -0.33 -0.04 2.10 1.41 2dupA1 VAL 278 H -0.07 0.31 0.15 -0.55 8.24 8.08 2dupA1 VAL 278 HA -0.13 0.12 0.92 -0.75 4.13 4.29 2dupA1 VAL 278 HB -0.09 0.00 -0.00 -0.04 2.12 1.99 2dupA1 VAL 278 HG13 -0.35 0.01 -0.16 -0.04 0.97 0.43 2dupA1 VAL 278 HG23 -0.10 -0.03 -0.40 -0.04 0.95 0.38 2dupA1 GLU 279 H -0.14 0.13 0.11 -0.55 8.60 8.15 2dupA1 GLU 279 HA -0.08 0.06 0.53 -0.75 4.29 4.05 2dupA1 GLU 279 HB2 -0.07 0.01 0.08 -0.04 2.09 2.07 2dupA1 GLU 279 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 2dupA1 GLU 279 HG2 -0.04 -0.02 -0.30 -0.04 2.34 1.94 2dupA1 GLU 279 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.30 2dupA1 HIS 280 H 0.03 0.25 0.23 -0.55 8.41 8.37 2dupA1 HIS 280 HA 0.02 0.08 0.71 -0.75 4.63 4.68 2dupA1 HIS 280 HB2 -0.06 -0.00 0.13 -0.04 3.26 3.30 2dupA1 HIS 280 HB3 0.05 0.07 0.03 -0.04 3.20 3.30 2dupA1 HIS 280 HD2 -0.15 0.08 -0.04 -0.04 6.97 6.80 2dupA1 HIS 280 HE1 0.08 -0.08 -0.00 -0.04 7.75 7.70 2dupA1 THR 281 H 0.12 0.10 0.01 -0.55 8.28 7.96 2dupA1 THR 281 HA 0.05 0.23 0.65 -0.75 4.39 4.57 2dupA1 THR 281 HB 0.04 0.04 0.06 -0.04 4.32 4.41 2dupA1 THR 281 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 2dupA1 ILE 287 HA 0.00 -0.09 0.22 -0.75 4.18 3.55 2dupA1 ILE 287 HB -0.01 -0.00 0.01 -0.04 1.89 1.84 2dupA1 ILE 287 HG12 -0.57 -0.04 -0.35 -0.04 1.49 0.49 2dupA1 ILE 287 HG13 -0.21 -0.02 -0.14 -0.04 1.21 0.80 2dupA1 ILE 287 HG23 0.30 -0.01 -0.43 -0.04 0.93 0.76 2dupA1 ILE 287 HD13 -0.32 0.00 -0.10 -0.04 0.88 0.42 2dupA1 ASP 288 H 0.00 0.14 0.05 -0.55 8.40 8.04 2dupA1 ASP 288 HA 0.18 0.15 0.85 -0.75 4.63 5.05 2dupA1 ASP 288 HB2 0.05 0.06 0.07 -0.04 2.71 2.86 2dupA1 ASP 288 HB3 0.03 -0.00 0.17 -0.04 2.70 2.86 2dupA1 TRP 289 H 0.48 0.28 0.16 -0.55 7.97 8.34 2dupA1 TRP 289 HA 0.00 0.12 0.34 -0.75 4.62 4.33 2dupA1 TRP 289 HB2 0.04 0.03 0.11 -0.04 3.23 3.37 2dupA1 TRP 289 HB3 0.02 -0.01 0.10 -0.04 3.23 3.30 2dupA1 TRP 289 HD1 -0.02 0.21 -0.03 -0.04 7.22 7.35 2dupA1 TRP 289 HE1 -0.06 0.06 -0.10 -0.04 10.20 10.06 2dupA1 TRP 289 HE3 0.00 0.06 0.03 -0.04 7.59 7.64 2dupA1 TRP 289 HZ2 -0.16 -0.00 -0.04 -0.04 7.44 7.19 2dupA1 TRP 289 HZ3 -0.05 0.02 0.05 -0.04 7.13 7.10 2dupA1 TRP 289 HH2 -0.11 -0.05 0.01 -0.04 7.19 7.00 2dupA1 THR 290 H 0.20 0.05 -0.21 -0.55 8.28 7.77 2dupA1 THR 290 HA 0.08 0.32 0.59 -0.75 4.39 4.63 2dupA1 THR 290 HB 0.11 0.11 0.07 -0.04 4.32 4.57 2dupA1 THR 290 HG23 0.29 -0.01 -0.11 -0.04 1.22 1.35 2dupA1 LYS 291 H 0.04 0.22 -0.41 -0.55 8.42 7.72 2dupA1 LYS 291 HA 0.02 0.22 0.65 -0.75 4.32 4.45 2dupA1 LYS 291 HB2 -0.00 0.08 0.03 -0.04 1.87 1.94 2dupA1 LYS 291 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 2dupA1 LYS 291 HG2 0.04 -0.10 -0.18 -0.04 1.46 1.18 2dupA1 LYS 291 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.39 2dupA1 LYS 291 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 2dupA1 LYS 291 HD3 0.03 0.05 -0.09 -0.04 1.68 1.63 2dupA1 LYS 291 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2dupA1 LYS 291 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dupA1 ILE 292 H -0.03 0.14 -0.33 -0.55 8.25 7.48 2dupA1 ILE 292 HA -0.07 -0.04 0.40 -0.75 4.18 3.71 2dupA1 ILE 292 HB -0.05 0.03 -0.16 -0.04 1.89 1.67 2dupA1 ILE 292 HG12 -0.25 -0.03 -0.06 -0.04 1.49 1.11 2dupA1 ILE 292 HG13 -0.15 -0.02 0.05 -0.04 1.21 1.04 2dupA1 ILE 292 HG23 -0.08 0.02 -0.34 -0.04 0.93 0.49 2dupA1 ILE 292 HD13 -0.51 0.00 -0.05 -0.04 0.88 0.28 2dupA1 GLU 293 H -0.02 0.04 0.13 -0.55 8.60 8.20 2dupA1 GLU 293 HA 0.06 0.18 0.74 -0.75 4.29 4.51 2dupA1 GLU 293 HB2 0.01 -0.09 0.08 -0.04 2.09 2.05 2dupA1 GLU 293 HB3 0.05 0.06 -0.01 -0.04 1.99 2.04 2dupA1 GLU 293 HG2 0.05 0.05 0.04 -0.04 2.34 2.43 2dupA1 GLU 293 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2dupA1 PRO 294 HA 0.05 0.46 0.70 -0.51 4.44 5.15 2dupA1 PRO 294 HB2 0.13 0.05 0.12 -0.04 2.28 2.53 2dupA1 PRO 294 HB3 0.17 -0.03 0.19 -0.04 2.02 2.32 2dupA1 PRO 294 HG2 0.32 -0.08 0.23 -0.04 2.03 2.46 2dupA1 PRO 294 HG3 0.26 0.08 0.10 -0.04 2.03 2.43 2dupA1 PRO 294 HD2 0.16 0.01 0.29 -0.04 3.68 4.10 2dupA1 PRO 294 HD3 0.16 0.24 0.26 -0.04 3.65 4.27 2dupA1 SER 295 H 0.02 0.60 0.43 -0.55 8.46 8.97 2dupA1 SER 295 HA 0.04 0.04 0.43 -0.75 4.49 4.25 2dupA1 SER 295 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 2dupA1 SER 295 HB3 0.02 0.09 -0.23 -0.04 3.93 3.77 2dupA1 VAL 296 H -0.01 0.26 0.18 -0.55 8.24 8.12 2dupA1 VAL 296 HA -0.16 0.32 1.00 -0.75 4.13 4.53 2dupA1 VAL 296 HB -0.24 -0.04 0.06 -0.04 2.12 1.86 2dupA1 VAL 296 HG13 -0.70 0.01 -0.16 -0.04 0.97 0.09 2dupA1 VAL 296 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68 2dupA1 ASN 297 H -0.24 0.70 0.35 -0.55 8.53 8.79 2dupA1 ASN 297 HA -0.13 0.11 0.91 -0.75 4.76 4.89 2dupA1 ASN 297 HB2 -0.10 -0.03 0.16 -0.04 2.88 2.86 2dupA1 ASN 297 HB3 -0.05 0.00 0.03 -0.04 2.79 2.73 2dupA1 ASN 297 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.89 2dupA1 ASN 297 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.59 2dupA1 PHE 298 H 0.13 0.16 0.12 -0.55 8.34 8.20 2dupA1 PHE 298 HA 0.02 0.17 0.94 -0.75 4.62 4.99 2dupA1 PHE 298 HB2 0.02 -0.04 0.04 -0.04 3.15 3.12 2dupA1 PHE 298 HB3 0.02 0.11 -0.00 -0.04 3.06 3.15 2dupA1 PHE 298 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.25 2dupA1 PHE 298 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 2dupA1 PHE 298 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 2dupA1 LEU 299 H 0.11 0.15 0.14 -0.55 8.37 8.22 2dupA1 LEU 299 HA 0.05 0.02 0.65 -0.75 4.35 4.32 2dupA1 LEU 299 HB2 0.05 -0.02 0.14 -0.04 1.64 1.77 2dupA1 LEU 299 HB3 0.07 0.00 0.05 -0.04 1.64 1.72 2dupA1 LEU 299 HG 0.03 0.16 0.01 -0.04 1.64 1.80 2dupA1 LEU 299 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2dupA1 LEU 299 HD23 0.03 -0.01 0.00 -0.04 0.89 0.86 2dupA1 LYS 300 H 0.05 0.08 0.17 -0.55 8.42 8.16 2dupA1 LYS 300 HA 0.05 0.05 0.48 -0.75 4.32 4.14 2dupA1 LYS 300 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 2dupA1 LYS 300 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 2dupA1 LYS 300 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 2dupA1 LYS 300 HG3 0.05 0.04 0.08 -0.04 1.46 1.59 2dupA1 LYS 300 HD2 0.03 0.00 0.04 -0.04 1.69 1.71 2dupA1 LYS 300 HD3 0.02 -0.01 0.04 -0.04 1.68 1.70 2dupA1 LYS 300 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 2dupA1 LYS 300 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2dupA1 SER 301 H 0.02 0.06 0.07 -0.55 8.46 8.06 2dupA1 SER 301 HA 0.02 0.17 0.15 -0.75 4.49 4.08 2dupA1 SER 301 HB2 0.01 0.02 0.07 -0.04 3.95 4.02 2dupA1 SER 301 HB3 0.01 0.05 0.07 -0.04 3.93 4.02