============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 2 1.040 23.309 123.535 60.544 -99.200 -91.000 TRP6 2 1.020 24.320 124.282 58.544 -99.200 -91.000 TYR 20 0.840 43.022 108.152 58.100 -99.200 -91.000 TYR 34 0.840 31.576 97.267 57.438 -99.200 -91.000 TRP 50 1.040 40.062 106.096 61.552 -99.200 -91.000 TRP6 50 1.020 39.539 104.670 59.732 -99.200 -91.000 HIS 79 0.900 24.638 90.650 61.567 -99.200 -91.000 PHE 81 1.000 26.242 100.393 59.309 -99.200 -91.000 HIS 97 0.900 48.688 109.195 36.120 -99.200 -91.000 PHE 103 1.000 44.878 104.824 29.438 -99.200 -91.000 TYR 108 0.840 36.573 99.457 29.147 -99.200 -91.000 PHE 116 1.000 29.137 103.505 35.330 -99.200 -91.000 TYR 120 0.840 24.448 101.101 37.718 -99.200 -91.000 HIS 121 0.900 26.907 94.761 42.212 -99.200 -91.000 TYR 127 0.840 15.980 101.708 45.608 -99.200 -91.000 PHE 140 1.000 27.522 107.801 42.278 -99.200 -91.000 PHE 147 1.000 34.428 122.049 33.703 -99.200 -91.000 TYR 156 0.840 40.602 109.360 37.199 -99.200 -91.000 TRP 174 1.040 17.252 105.107 43.085 -99.200 -91.000 TRP6 174 1.020 19.420 104.376 43.694 -99.200 -91.000 PHE 198 1.000 47.225 118.304 35.686 -99.200 -91.000 PHE 219 1.000 25.710 121.976 53.374 -99.200 -91.000 PHE 222 1.000 26.302 118.628 58.439 -99.200 -91.000 TYR 227 0.840 14.271 122.302 46.758 -99.200 -91.000 TRP 234 1.040 34.381 119.891 38.974 -99.200 -91.000 TRP6 234 1.020 32.251 119.913 37.951 -99.200 -91.000 PHE 239 1.000 42.165 122.306 36.563 -99.200 -91.000 PHE 245 1.000 42.256 134.954 35.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ae1A1 ARG 16 HA -0.18 0.03 0.22 -0.75 4.34 3.66 1ae1A1 ARG 16 HB2 -0.07 0.02 0.03 -0.04 1.90 1.84 1ae1A1 ARG 16 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 1ae1A1 ARG 16 HG2 -0.74 -0.03 -0.16 -0.04 1.67 0.70 1ae1A1 ARG 16 HG3 -0.32 0.01 -0.09 -0.04 1.67 1.23 1ae1A1 ARG 16 HD2 -0.13 0.06 -0.04 -0.04 3.22 3.06 1ae1A1 ARG 16 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 1ae1A1 TRP 17 H 0.06 0.20 0.04 -0.55 7.97 7.72 1ae1A1 TRP 17 HA -1.04 0.15 0.78 -0.75 4.62 3.76 1ae1A1 TRP 17 HB2 -0.28 -0.01 0.15 -0.04 3.23 3.06 1ae1A1 TRP 17 HB3 -0.56 -0.02 0.19 -0.04 3.23 2.81 1ae1A1 TRP 17 HD1 -0.09 0.02 -0.07 -0.04 7.22 7.04 1ae1A1 TRP 17 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.10 1ae1A1 TRP 17 HE3 0.30 0.01 0.03 -0.04 7.59 7.88 1ae1A1 TRP 17 HZ2 0.08 -0.01 -0.03 -0.04 7.44 7.44 1ae1A1 TRP 17 HZ3 0.35 -0.03 -0.03 -0.04 7.13 7.39 1ae1A1 TRP 17 HH2 0.14 -0.02 -0.03 -0.04 7.19 7.23 1ae1A1 SER 18 H -0.22 0.28 -0.14 -0.55 8.46 7.83 1ae1A1 SER 18 HA -0.08 0.18 0.98 -0.75 4.49 4.82 1ae1A1 SER 18 HB2 -0.04 -0.01 -0.04 -0.04 3.95 3.82 1ae1A1 SER 18 HB3 -0.05 0.09 0.08 -0.04 3.93 4.00 1ae1A1 LEU 19 H 0.07 0.39 0.17 -0.55 8.37 8.45 1ae1A1 LEU 19 HA 0.05 0.27 0.76 -0.75 4.35 4.68 1ae1A1 LEU 19 HB2 0.09 0.04 -0.10 -0.04 1.64 1.63 1ae1A1 LEU 19 HB3 0.03 -0.07 0.05 -0.04 1.64 1.60 1ae1A1 LEU 19 HG 0.47 -0.06 -0.32 -0.04 1.64 1.69 1ae1A1 LEU 19 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1ae1A1 LEU 19 HD23 0.10 0.04 -0.26 -0.04 0.89 0.73 1ae1A1 LYS 20 H -0.00 0.01 -0.18 -0.55 8.42 7.70 1ae1A1 LYS 20 HA -0.01 0.07 0.33 -0.75 4.32 3.94 1ae1A1 LYS 20 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 1ae1A1 LYS 20 HB3 -0.02 0.02 0.03 -0.04 1.79 1.78 1ae1A1 LYS 20 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1ae1A1 LYS 20 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1ae1A1 LYS 20 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1ae1A1 LYS 20 HD3 -0.02 0.11 0.19 -0.04 1.68 1.92 1ae1A1 LYS 20 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1ae1A1 LYS 20 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1ae1A1 GLY 21 H -0.04 0.43 0.27 -0.55 8.43 8.55 1ae1A1 GLY 21 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 1ae1A1 GLY 21 HA3 -0.04 0.00 0.30 -0.51 4.01 3.76 1ae1A1 THR 22 H -0.06 0.33 -0.23 -0.55 8.28 7.77 1ae1A1 THR 22 HA -0.12 0.21 0.88 -0.75 4.39 4.62 1ae1A1 THR 22 HB -0.10 -0.06 0.08 -0.04 4.32 4.20 1ae1A1 THR 22 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.04 1ae1A1 THR 23 H -0.23 0.17 0.24 -0.55 8.28 7.91 1ae1A1 THR 23 HA -0.52 0.26 1.03 -0.75 4.39 4.41 1ae1A1 THR 23 HB -1.84 -0.01 0.13 -0.04 4.32 2.56 1ae1A1 THR 23 HG23 -0.55 0.04 -0.04 -0.04 1.22 0.62 1ae1A1 ALA 24 H -0.20 0.68 0.42 -0.55 8.40 8.75 1ae1A1 ALA 24 HA -0.05 0.28 1.05 -0.75 4.34 4.86 1ae1A1 ALA 24 HB3 -0.05 -0.01 -0.15 -0.04 1.41 1.15 1ae1A1 LEU 25 H 0.04 0.70 0.35 -0.55 8.37 8.92 1ae1A1 LEU 25 HA 0.19 0.35 0.92 -0.75 4.35 5.05 1ae1A1 LEU 25 HB2 0.12 0.05 0.07 -0.04 1.64 1.84 1ae1A1 LEU 25 HB3 0.05 -0.09 0.21 -0.04 1.64 1.76 1ae1A1 LEU 25 HG 0.05 0.01 -0.04 -0.04 1.64 1.61 1ae1A1 LEU 25 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 1ae1A1 LEU 25 HD23 0.17 0.04 -0.22 -0.04 0.89 0.84 1ae1A1 VAL 26 H 0.06 0.53 0.17 -0.55 8.24 8.45 1ae1A1 VAL 26 HA 0.01 0.27 0.97 -0.75 4.13 4.63 1ae1A1 VAL 26 HB -0.02 0.01 0.13 -0.04 2.12 2.21 1ae1A1 VAL 26 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.68 1ae1A1 VAL 26 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 1ae1A1 THR 27 H 0.03 0.44 0.27 -0.55 8.28 8.48 1ae1A1 THR 27 HA 0.07 0.06 0.83 -0.75 4.39 4.60 1ae1A1 THR 27 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 1ae1A1 THR 27 HG23 0.04 0.07 -0.01 -0.04 1.22 1.28 1ae1A1 GLY 28 H 0.08 0.28 0.29 -0.55 8.43 8.53 1ae1A1 GLY 28 HA2 0.08 -0.02 0.54 -0.51 4.01 4.10 1ae1A1 GLY 28 HA3 0.08 0.01 0.45 -0.51 4.01 4.05 1ae1A1 GLY 29 H 0.12 0.24 0.05 -0.55 8.43 8.29 1ae1A1 GLY 29 HA2 0.14 0.10 0.27 -0.51 4.01 4.01 1ae1A1 GLY 29 HA3 0.16 0.13 0.12 -0.51 4.01 3.92 1ae1A1 SER 30 H 0.16 0.02 -0.33 -0.55 8.46 7.76 1ae1A1 SER 30 HA 0.24 0.23 0.31 -0.75 4.49 4.53 1ae1A1 SER 30 HB2 0.05 0.05 -0.08 -0.04 3.95 3.93 1ae1A1 SER 30 HB3 0.09 -0.04 -0.10 -0.04 3.93 3.83 1ae1A1 LYS 31 H 0.18 0.19 -0.20 -0.55 8.42 8.03 1ae1A1 LYS 31 HA 0.11 0.18 0.21 -0.75 4.32 4.07 1ae1A1 LYS 31 HB2 0.02 -0.04 0.17 -0.04 1.87 1.98 1ae1A1 LYS 31 HB3 0.02 0.19 0.12 -0.04 1.79 2.07 1ae1A1 LYS 31 HG2 0.07 -0.15 -0.28 -0.04 1.46 1.06 1ae1A1 LYS 31 HG3 0.07 0.01 -0.10 -0.04 1.46 1.39 1ae1A1 LYS 31 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1ae1A1 LYS 31 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1ae1A1 LYS 31 HE2 0.02 0.05 -0.09 -0.04 2.99 2.93 1ae1A1 LYS 31 HE3 0.03 -0.09 -0.06 -0.04 2.99 2.83 1ae1A1 GLY 32 H 0.04 0.19 0.11 -0.55 8.43 8.22 1ae1A1 GLY 32 HA2 0.06 0.14 0.33 -0.51 4.01 4.03 1ae1A1 GLY 32 HA3 0.07 0.02 0.21 -0.51 4.01 3.80 1ae1A1 ILE 33 H 0.08 0.18 0.19 -0.55 8.25 8.15 1ae1A1 ILE 33 HA 0.09 0.01 0.33 -0.75 4.18 3.85 1ae1A1 ILE 33 HB 0.06 0.06 0.16 -0.04 1.89 2.13 1ae1A1 ILE 33 HG12 0.05 -0.03 0.05 -0.04 1.49 1.52 1ae1A1 ILE 33 HG13 0.06 -0.09 0.05 -0.04 1.21 1.19 1ae1A1 ILE 33 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 1ae1A1 ILE 33 HD13 0.05 0.03 0.01 -0.04 0.88 0.93 1ae1A1 GLY 34 H 0.11 0.16 -0.01 -0.55 8.43 8.14 1ae1A1 GLY 34 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 1ae1A1 GLY 34 HA3 0.10 0.40 0.37 -0.51 4.01 4.37 1ae1A1 TYR 35 H 0.28 0.33 -0.48 -0.55 8.29 7.87 1ae1A1 TYR 35 HA 0.35 0.25 0.44 -0.75 4.56 4.84 1ae1A1 TYR 35 HB2 0.17 -0.15 -0.43 -0.04 3.06 2.61 1ae1A1 TYR 35 HB3 0.14 0.12 -0.19 -0.04 2.98 3.00 1ae1A1 TYR 35 HD2 0.18 0.01 -0.26 -0.04 7.15 7.04 1ae1A1 TYR 35 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.67 1ae1A1 ALA 36 H 0.25 0.36 -0.23 -0.55 8.40 8.23 1ae1A1 ALA 36 HA 0.13 0.04 0.30 -0.75 4.34 4.06 1ae1A1 ALA 36 HB3 0.11 0.01 -0.05 -0.04 1.41 1.44 1ae1A1 ILE 37 H 0.02 0.51 -0.27 -0.55 8.25 7.96 1ae1A1 ILE 37 HA -0.04 -0.03 0.22 -0.75 4.18 3.58 1ae1A1 ILE 37 HB -0.03 0.12 0.06 -0.04 1.89 2.00 1ae1A1 ILE 37 HG12 -0.01 -0.08 -0.06 -0.04 1.49 1.29 1ae1A1 ILE 37 HG13 0.02 0.23 0.00 -0.04 1.21 1.42 1ae1A1 ILE 37 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 1ae1A1 ILE 37 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 1ae1A1 VAL 38 H -0.18 0.48 -0.24 -0.55 8.24 7.75 1ae1A1 VAL 38 HA -0.30 0.02 0.28 -0.75 4.13 3.38 1ae1A1 VAL 38 HB -0.84 0.14 0.15 -0.04 2.12 1.52 1ae1A1 VAL 38 HG13 -1.37 -0.01 -0.19 -0.04 0.97 -0.65 1ae1A1 VAL 38 HG23 -0.24 0.07 0.01 -0.04 0.95 0.75 1ae1A1 GLU 39 H -0.36 0.44 -0.20 -0.55 8.60 7.93 1ae1A1 GLU 39 HA -0.40 0.05 0.17 -0.75 4.29 3.35 1ae1A1 GLU 39 HB2 -0.09 0.06 0.11 -0.04 2.09 2.13 1ae1A1 GLU 39 HB3 -0.06 -0.00 -0.02 -0.04 1.99 1.87 1ae1A1 GLU 39 HG2 -0.54 -0.02 -0.06 -0.04 2.34 1.68 1ae1A1 GLU 39 HG3 -0.26 0.08 -0.06 -0.04 2.34 2.05 1ae1A1 GLU 40 H -0.11 0.46 -0.25 -0.55 8.60 8.15 1ae1A1 GLU 40 HA -0.02 0.03 0.25 -0.75 4.29 3.79 1ae1A1 GLU 40 HB2 -0.02 -0.04 0.00 -0.04 2.09 2.00 1ae1A1 GLU 40 HB3 -0.05 0.05 0.08 -0.04 1.99 2.03 1ae1A1 GLU 40 HG2 -0.02 0.07 -0.28 -0.04 2.34 2.07 1ae1A1 GLU 40 HG3 0.00 0.05 -0.26 -0.04 2.34 2.09 1ae1A1 LEU 41 H -0.11 0.64 -0.06 -0.55 8.37 8.31 1ae1A1 LEU 41 HA -0.04 0.05 0.35 -0.75 4.35 3.96 1ae1A1 LEU 41 HB2 -0.12 0.21 0.08 -0.04 1.64 1.78 1ae1A1 LEU 41 HB3 -0.09 -0.00 -0.20 -0.04 1.64 1.31 1ae1A1 LEU 41 HG -0.07 0.05 -0.10 -0.04 1.64 1.48 1ae1A1 LEU 41 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 1ae1A1 LEU 41 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.57 1ae1A1 ALA 42 H -0.17 0.51 -0.28 -0.55 8.40 7.92 1ae1A1 ALA 42 HA -0.09 0.25 0.56 -0.75 4.34 4.31 1ae1A1 ALA 42 HB3 -0.21 -0.05 0.00 -0.04 1.41 1.11 1ae1A1 GLY 43 H -0.08 0.58 -0.10 -0.55 8.43 8.28 1ae1A1 GLY 43 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 1ae1A1 GLY 43 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 1ae1A1 LEU 44 H 0.00 0.25 -0.51 -0.55 8.37 7.57 1ae1A1 LEU 44 HA 0.05 0.15 0.82 -0.75 4.35 4.62 1ae1A1 LEU 44 HB2 0.10 0.07 0.04 -0.04 1.64 1.81 1ae1A1 LEU 44 HB3 0.17 -0.12 0.16 -0.04 1.64 1.80 1ae1A1 LEU 44 HG 0.08 0.09 -0.07 -0.04 1.64 1.70 1ae1A1 LEU 44 HD13 0.26 -0.02 -0.11 -0.04 0.93 1.02 1ae1A1 LEU 44 HD23 0.15 0.01 -0.01 -0.04 0.89 0.99 1ae1A1 GLY 45 H -0.01 0.37 -0.35 -0.55 8.43 7.89 1ae1A1 GLY 45 HA2 -0.01 0.03 0.23 -0.51 4.01 3.74 1ae1A1 GLY 45 HA3 -0.00 0.03 0.53 -0.51 4.01 4.05 1ae1A1 ALA 46 H -0.03 0.33 0.06 -0.55 8.40 8.21 1ae1A1 ALA 46 HA -0.07 0.13 0.59 -0.75 4.34 4.24 1ae1A1 ALA 46 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.12 1ae1A1 ARG 47 H -0.12 0.82 0.43 -0.55 8.46 9.04 1ae1A1 ARG 47 HA -0.00 0.24 0.98 -0.75 4.34 4.80 1ae1A1 ARG 47 HB2 -0.18 -0.05 0.30 -0.04 1.90 1.92 1ae1A1 ARG 47 HB3 0.15 -0.05 0.06 -0.04 1.80 1.92 1ae1A1 ARG 47 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1ae1A1 ARG 47 HG3 -0.05 0.07 0.11 -0.04 1.67 1.76 1ae1A1 ARG 47 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1ae1A1 ARG 47 HD3 -0.10 0.04 0.00 -0.04 3.22 3.13 1ae1A1 VAL 48 H 0.01 0.63 0.31 -0.55 8.24 8.64 1ae1A1 VAL 48 HA 0.08 0.17 0.84 -0.75 4.13 4.47 1ae1A1 VAL 48 HB -0.16 -0.03 0.05 -0.04 2.12 1.94 1ae1A1 VAL 48 HG13 -0.13 -0.05 -0.23 -0.04 0.97 0.52 1ae1A1 VAL 48 HG23 -0.13 0.06 -0.26 -0.04 0.95 0.57 1ae1A1 TYR 49 H 0.31 0.83 0.45 -0.55 8.29 9.32 1ae1A1 TYR 49 HA 0.03 0.29 0.93 -0.75 4.56 5.05 1ae1A1 TYR 49 HB2 -0.07 0.07 0.06 -0.04 3.06 3.07 1ae1A1 TYR 49 HB3 0.03 -0.06 0.18 -0.04 2.98 3.09 1ae1A1 TYR 49 HD2 -0.16 0.00 -0.19 -0.04 7.15 6.76 1ae1A1 TYR 49 HE2 -0.07 -0.03 -0.10 -0.04 6.85 6.61 1ae1A1 THR 50 H -0.37 0.49 0.42 -0.55 8.28 8.27 1ae1A1 THR 50 HA 0.08 0.35 0.97 -0.75 4.39 5.03 1ae1A1 THR 50 HB -0.03 0.04 -0.21 -0.04 4.32 4.08 1ae1A1 THR 50 HG23 0.16 0.04 -0.17 -0.04 1.22 1.22 1ae1A1 CYS 51 H 0.08 0.17 0.36 -0.55 8.50 8.57 1ae1A1 CYS 51 HA 0.05 0.22 0.64 -0.75 4.58 4.74 1ae1A1 CYS 51 HB2 0.08 0.06 0.21 -0.04 2.97 3.28 1ae1A1 CYS 51 HB3 0.14 0.12 -0.06 -0.04 2.97 3.12 1ae1A1 SER 52 H 0.05 0.36 0.30 -0.55 8.46 8.62 1ae1A1 SER 52 HA 0.06 0.10 0.55 -0.75 4.49 4.45 1ae1A1 SER 52 HB2 0.06 -0.02 0.23 -0.04 3.95 4.18 1ae1A1 SER 52 HB3 0.07 0.03 -0.07 -0.04 3.93 3.91 1ae1A1 ARG 53 H 0.04 0.12 0.19 -0.55 8.46 8.26 1ae1A1 ARG 53 HA 0.03 0.29 0.87 -0.75 4.34 4.78 1ae1A1 ARG 53 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 1ae1A1 ARG 53 HB3 0.03 0.03 0.11 -0.04 1.80 1.93 1ae1A1 ARG 53 HG2 0.03 -0.01 0.07 -0.04 1.67 1.73 1ae1A1 ARG 53 HG3 0.04 0.25 0.06 -0.04 1.67 1.98 1ae1A1 ARG 53 HD2 0.04 -0.04 0.05 -0.04 3.22 3.23 1ae1A1 ARG 53 HD3 0.04 -0.01 0.06 -0.04 3.22 3.26 1ae1A1 ASN 54 H 0.02 0.09 0.00 -0.55 8.53 8.10 1ae1A1 ASN 54 HA 0.01 0.23 0.47 -0.75 4.76 4.72 1ae1A1 ASN 54 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 1ae1A1 ASN 54 HB3 0.01 0.16 -0.02 -0.04 2.79 2.90 1ae1A1 ASN 54 HD21 0.01 0.08 0.02 -0.04 7.03 7.10 1ae1A1 ASN 54 HD22 0.02 -0.15 0.01 -0.04 7.74 7.57 1ae1A1 GLU 55 H 0.00 0.25 0.11 -0.55 8.60 8.42 1ae1A1 GLU 55 HA 0.00 0.08 0.12 -0.75 4.29 3.74 1ae1A1 GLU 55 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 1ae1A1 GLU 55 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1ae1A1 GLU 55 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1ae1A1 GLU 55 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 1ae1A1 LYS 56 H -0.01 0.09 -0.05 -0.55 8.42 7.90 1ae1A1 LYS 56 HA -0.02 0.15 0.21 -0.75 4.32 3.90 1ae1A1 LYS 56 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 1ae1A1 LYS 56 HB3 -0.02 0.08 0.04 -0.04 1.79 1.85 1ae1A1 LYS 56 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1ae1A1 LYS 56 HG3 -0.01 0.08 0.02 -0.04 1.46 1.50 1ae1A1 LYS 56 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.70 1ae1A1 LYS 56 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1ae1A1 LYS 56 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.76 1ae1A1 LYS 56 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1ae1A1 GLU 57 H -0.02 0.05 -0.21 -0.55 8.60 7.87 1ae1A1 GLU 57 HA -0.05 0.13 0.43 -0.75 4.29 4.05 1ae1A1 GLU 57 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1ae1A1 GLU 57 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.88 1ae1A1 GLU 57 HG2 -0.03 0.08 0.04 -0.04 2.34 2.39 1ae1A1 GLU 57 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 1ae1A1 LEU 58 H -0.02 0.42 -0.09 -0.55 8.37 8.13 1ae1A1 LEU 58 HA -0.05 0.04 0.41 -0.75 4.35 4.00 1ae1A1 LEU 58 HB2 0.01 -0.14 -0.03 -0.04 1.64 1.44 1ae1A1 LEU 58 HB3 -0.01 0.13 -0.05 -0.04 1.64 1.67 1ae1A1 LEU 58 HG -0.01 0.10 -0.29 -0.04 1.64 1.40 1ae1A1 LEU 58 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.75 1ae1A1 LEU 58 HD23 0.01 -0.06 -0.32 -0.04 0.89 0.48 1ae1A1 ASP 59 H -0.05 0.31 -0.37 -0.55 8.40 7.74 1ae1A1 ASP 59 HA -0.05 0.10 0.37 -0.75 4.63 4.29 1ae1A1 ASP 59 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 1ae1A1 ASP 59 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.60 1ae1A1 GLU 60 H -0.09 0.37 -0.10 -0.55 8.60 8.23 1ae1A1 GLU 60 HA -0.10 0.09 0.54 -0.75 4.29 4.07 1ae1A1 GLU 60 HB2 -0.10 -0.01 0.08 -0.04 2.09 2.03 1ae1A1 GLU 60 HB3 -0.07 0.02 0.13 -0.04 1.99 2.02 1ae1A1 GLU 60 HG2 -0.09 0.13 0.28 -0.04 2.34 2.62 1ae1A1 GLU 60 HG3 -0.14 0.01 0.03 -0.04 2.34 2.20 1ae1A1 CYS 61 H -0.26 0.33 -0.18 -0.55 8.50 7.84 1ae1A1 CYS 61 HA -0.73 0.04 0.42 -0.75 4.58 3.56 1ae1A1 CYS 61 HB2 -0.59 0.11 0.06 -0.04 2.97 2.51 1ae1A1 CYS 61 HB3 -2.40 0.03 -0.08 -0.04 2.97 0.48 1ae1A1 LEU 62 H -0.26 0.36 -0.28 -0.55 8.37 7.65 1ae1A1 LEU 62 HA 0.14 0.07 0.28 -0.75 4.35 4.08 1ae1A1 LEU 62 HB2 -0.06 0.03 0.16 -0.04 1.64 1.74 1ae1A1 LEU 62 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 1ae1A1 LEU 62 HG 0.04 0.06 0.01 -0.04 1.64 1.71 1ae1A1 LEU 62 HD13 0.20 -0.01 -0.26 -0.04 0.93 0.82 1ae1A1 LEU 62 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.72 1ae1A1 GLU 63 H -0.14 0.23 -0.53 -0.55 8.60 7.61 1ae1A1 GLU 63 HA -0.01 0.07 0.42 -0.75 4.29 4.01 1ae1A1 GLU 63 HB2 -0.05 0.09 0.15 -0.04 2.09 2.23 1ae1A1 GLU 63 HB3 -0.07 0.07 0.17 -0.04 1.99 2.12 1ae1A1 GLU 63 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.24 1ae1A1 GLU 63 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.21 1ae1A1 ILE 64 H -0.19 0.60 0.05 -0.55 8.25 8.16 1ae1A1 ILE 64 HA -0.02 0.01 0.44 -0.75 4.18 3.85 1ae1A1 ILE 64 HB -0.36 0.06 0.21 -0.04 1.89 1.77 1ae1A1 ILE 64 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.41 1ae1A1 ILE 64 HG13 -0.09 0.01 0.07 -0.04 1.21 1.15 1ae1A1 ILE 64 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 1ae1A1 ILE 64 HD13 -0.11 -0.03 -0.10 -0.04 0.88 0.60 1ae1A1 TRP 65 H -0.08 0.66 -0.14 -0.55 7.97 7.86 1ae1A1 TRP 65 HA -0.01 0.02 0.35 -0.75 4.62 4.23 1ae1A1 TRP 65 HB2 -0.04 0.10 -0.00 -0.04 3.23 3.24 1ae1A1 TRP 65 HB3 -0.05 -0.02 -0.09 -0.04 3.23 3.03 1ae1A1 TRP 65 HD1 -0.07 0.00 -0.13 -0.04 7.22 6.98 1ae1A1 TRP 65 HE1 -0.95 -0.05 -0.08 -0.04 10.20 9.08 1ae1A1 TRP 65 HE3 -0.07 0.07 -0.28 -0.04 7.59 7.27 1ae1A1 TRP 65 HZ2 -0.78 -0.01 0.01 -0.04 7.44 6.61 1ae1A1 TRP 65 HZ3 -0.08 -0.04 -0.24 -0.04 7.13 6.73 1ae1A1 TRP 65 HH2 -0.07 0.03 -0.18 -0.04 7.19 6.93 1ae1A1 ARG 66 H 0.14 0.35 -0.25 -0.55 8.46 8.14 1ae1A1 ARG 66 HA 0.10 0.21 0.59 -0.75 4.34 4.48 1ae1A1 ARG 66 HB2 0.07 0.32 0.27 -0.04 1.90 2.52 1ae1A1 ARG 66 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 1ae1A1 ARG 66 HG2 0.07 0.08 0.13 -0.04 1.67 1.90 1ae1A1 ARG 66 HG3 0.05 -0.04 0.07 -0.04 1.67 1.71 1ae1A1 ARG 66 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1ae1A1 ARG 66 HD3 0.04 -0.01 0.06 -0.04 3.22 3.27 1ae1A1 GLU 67 H 0.06 0.42 -0.14 -0.55 8.60 8.40 1ae1A1 GLU 67 HA 0.04 0.03 0.44 -0.75 4.29 4.04 1ae1A1 GLU 67 HB2 0.04 0.13 0.15 -0.04 2.09 2.36 1ae1A1 GLU 67 HB3 0.03 -0.06 0.04 -0.04 1.99 1.95 1ae1A1 GLU 67 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1ae1A1 GLU 67 HG3 0.02 0.32 0.15 -0.04 2.34 2.79 1ae1A1 LYS 68 H 0.10 0.29 -0.32 -0.55 8.42 7.93 1ae1A1 LYS 68 HA 0.05 0.13 0.76 -0.75 4.32 4.51 1ae1A1 LYS 68 HB2 0.07 -0.02 0.17 -0.04 1.87 2.05 1ae1A1 LYS 68 HB3 0.08 -0.06 0.07 -0.04 1.79 1.84 1ae1A1 LYS 68 HG2 0.17 0.30 0.19 -0.04 1.46 2.07 1ae1A1 LYS 68 HG3 0.14 0.08 -0.03 -0.04 1.46 1.61 1ae1A1 LYS 68 HD2 0.31 -0.08 -0.07 -0.04 1.69 1.82 1ae1A1 LYS 68 HD3 0.13 -0.02 -0.01 -0.04 1.68 1.74 1ae1A1 LYS 68 HE2 0.11 0.00 -0.01 -0.04 2.99 3.06 1ae1A1 LYS 68 HE3 0.18 0.03 -0.08 -0.04 2.99 3.07 1ae1A1 GLY 69 H 0.06 0.39 -0.59 -0.55 8.43 7.74 1ae1A1 GLY 69 HA2 0.03 0.04 0.25 -0.51 4.01 3.83 1ae1A1 GLY 69 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 1ae1A1 LEU 70 H 0.07 0.48 -0.05 -0.55 8.37 8.32 1ae1A1 LEU 70 HA -0.01 0.17 0.62 -0.75 4.35 4.37 1ae1A1 LEU 70 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 1ae1A1 LEU 70 HB3 -0.11 -0.06 -0.12 -0.04 1.64 1.30 1ae1A1 LEU 70 HG 0.05 0.05 -0.17 -0.04 1.64 1.53 1ae1A1 LEU 70 HD13 -0.12 -0.05 -0.07 -0.04 0.93 0.65 1ae1A1 LEU 70 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.58 1ae1A1 ASN 71 H -0.03 0.26 0.13 -0.55 8.53 8.35 1ae1A1 ASN 71 HA 0.02 0.09 0.62 -0.75 4.76 4.73 1ae1A1 ASN 71 HB2 0.00 0.05 0.14 -0.04 2.88 3.04 1ae1A1 ASN 71 HB3 -0.01 0.14 0.36 -0.04 2.79 3.24 1ae1A1 ASN 71 HD21 0.07 -0.00 -0.04 -0.04 7.03 7.01 1ae1A1 ASN 71 HD22 0.05 -0.07 -0.19 -0.04 7.74 7.50 1ae1A1 VAL 72 H 0.04 0.34 0.06 -0.55 8.24 8.14 1ae1A1 VAL 72 HA -0.01 0.29 1.20 -0.75 4.13 4.86 1ae1A1 VAL 72 HB -0.21 -0.01 -0.31 -0.04 2.12 1.54 1ae1A1 VAL 72 HG13 0.27 0.01 -0.13 -0.04 0.97 1.07 1ae1A1 VAL 72 HG23 -0.19 -0.02 -0.20 -0.04 0.95 0.50 1ae1A1 GLU 73 H -0.02 0.81 0.42 -0.55 8.60 9.27 1ae1A1 GLU 73 HA -0.05 0.15 0.93 -0.75 4.29 4.56 1ae1A1 GLU 73 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 1ae1A1 GLU 73 HB3 -0.26 -0.07 -0.04 -0.04 1.99 1.57 1ae1A1 GLU 73 HG2 0.05 0.04 -0.11 -0.04 2.34 2.28 1ae1A1 GLU 73 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 1ae1A1 GLY 74 H -0.26 0.27 0.21 -0.55 8.43 8.11 1ae1A1 GLY 74 HA2 -0.77 0.21 0.85 -0.51 4.01 3.80 1ae1A1 GLY 74 HA3 -0.18 -0.03 0.14 -0.51 4.01 3.43 1ae1A1 SER 75 H -0.08 0.49 0.37 -0.55 8.46 8.69 1ae1A1 SER 75 HA 0.01 0.08 0.43 -0.75 4.49 4.26 1ae1A1 SER 75 HB2 0.08 -0.00 0.15 -0.04 3.95 4.14 1ae1A1 SER 75 HB3 0.13 0.11 0.05 -0.04 3.93 4.18 1ae1A1 VAL 76 H 0.03 0.14 0.11 -0.55 8.24 7.98 1ae1A1 VAL 76 HA 0.04 0.08 0.82 -0.75 4.13 4.32 1ae1A1 VAL 76 HB 0.02 0.03 0.11 -0.04 2.12 2.25 1ae1A1 VAL 76 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.79 1ae1A1 VAL 76 HG23 0.02 -0.03 -0.22 -0.04 0.95 0.67 1ae1A1 CYS 77 H 0.04 0.70 0.37 -0.55 8.50 9.07 1ae1A1 CYS 77 HA 0.04 0.09 0.52 -0.75 4.58 4.48 1ae1A1 CYS 77 HB2 0.06 0.16 -0.22 -0.04 2.97 2.93 1ae1A1 CYS 77 HB3 0.06 -0.07 -0.08 -0.04 2.97 2.84 1ae1A1 ASP 78 H 0.04 0.22 0.05 -0.55 8.40 8.17 1ae1A1 ASP 78 HA 0.04 0.16 0.88 -0.75 4.63 4.95 1ae1A1 ASP 78 HB2 0.03 0.09 0.06 -0.04 2.71 2.85 1ae1A1 ASP 78 HB3 0.03 -0.03 0.23 -0.04 2.70 2.89 1ae1A1 LEU 79 H 0.04 0.22 -0.04 -0.55 8.37 8.05 1ae1A1 LEU 79 HA 0.05 0.13 0.23 -0.75 4.35 4.00 1ae1A1 LEU 79 HB2 0.05 -0.03 0.00 -0.04 1.64 1.62 1ae1A1 LEU 79 HB3 0.05 0.10 0.05 -0.04 1.64 1.79 1ae1A1 LEU 79 HG 0.05 -0.06 -0.10 -0.04 1.64 1.49 1ae1A1 LEU 79 HD13 0.05 0.00 -0.04 -0.04 0.93 0.91 1ae1A1 LEU 79 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 1ae1A1 LEU 80 H 0.04 -0.07 -0.67 -0.55 8.37 7.12 1ae1A1 LEU 80 HA 0.03 0.21 0.56 -0.75 4.35 4.40 1ae1A1 LEU 80 HB2 0.03 -0.07 -0.02 -0.04 1.64 1.53 1ae1A1 LEU 80 HB3 0.03 0.03 -0.04 -0.04 1.64 1.61 1ae1A1 LEU 80 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 1ae1A1 LEU 80 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1ae1A1 LEU 80 HD23 0.02 0.03 -0.03 -0.04 0.89 0.88 1ae1A1 SER 81 H 0.03 0.39 -0.08 -0.55 8.46 8.25 1ae1A1 SER 81 HA 0.02 0.14 0.80 -0.75 4.49 4.70 1ae1A1 SER 81 HB2 0.02 0.08 0.12 -0.04 3.95 4.12 1ae1A1 SER 81 HB3 0.03 0.13 0.24 -0.04 3.93 4.29 1ae1A1 ARG 82 H 0.01 0.24 0.15 -0.55 8.46 8.30 1ae1A1 ARG 82 HA 0.06 0.16 0.49 -0.75 4.34 4.30 1ae1A1 ARG 82 HB2 -0.10 0.09 0.08 -0.04 1.90 1.93 1ae1A1 ARG 82 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1ae1A1 ARG 82 HG2 -0.03 -0.00 -0.21 -0.04 1.67 1.39 1ae1A1 ARG 82 HG3 -0.17 0.00 0.06 -0.04 1.67 1.52 1ae1A1 ARG 82 HD2 -0.11 -0.01 -0.01 -0.04 3.22 3.05 1ae1A1 ARG 82 HD3 -0.19 0.05 -0.02 -0.04 3.22 3.01 1ae1A1 THR 83 H 0.02 0.07 -0.10 -0.55 8.28 7.72 1ae1A1 THR 83 HA 0.03 0.18 0.53 -0.75 4.39 4.38 1ae1A1 THR 83 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 1ae1A1 THR 83 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 1ae1A1 GLU 84 H 0.03 0.06 -0.24 -0.55 8.60 7.90 1ae1A1 GLU 84 HA 0.02 0.11 0.46 -0.75 4.29 4.13 1ae1A1 GLU 84 HB2 0.03 0.21 0.14 -0.04 2.09 2.43 1ae1A1 GLU 84 HB3 0.03 -0.05 0.08 -0.04 1.99 2.01 1ae1A1 GLU 84 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1ae1A1 GLU 84 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1ae1A1 ARG 85 H 0.06 0.29 -0.36 -0.55 8.46 7.90 1ae1A1 ARG 85 HA 0.02 0.03 0.36 -0.75 4.34 4.00 1ae1A1 ARG 85 HB2 0.19 0.08 0.08 -0.04 1.90 2.21 1ae1A1 ARG 85 HB3 0.03 0.02 -0.03 -0.04 1.80 1.78 1ae1A1 ARG 85 HG2 0.06 -0.15 -0.04 -0.04 1.67 1.50 1ae1A1 ARG 85 HG3 0.09 0.38 -0.01 -0.04 1.67 2.10 1ae1A1 ARG 85 HD2 0.09 -0.01 0.04 -0.04 3.22 3.30 1ae1A1 ARG 85 HD3 0.08 0.32 0.06 -0.04 3.22 3.64 1ae1A1 ASP 86 H 0.08 0.39 -0.21 -0.55 8.40 8.11 1ae1A1 ASP 86 HA -0.01 0.09 0.43 -0.75 4.63 4.38 1ae1A1 ASP 86 HB2 0.04 0.07 0.20 -0.04 2.71 2.98 1ae1A1 ASP 86 HB3 0.02 0.00 0.01 -0.04 2.70 2.70 1ae1A1 LYS 87 H 0.01 0.47 -0.20 -0.55 8.42 8.15 1ae1A1 LYS 87 HA -0.02 0.05 0.32 -0.75 4.32 3.92 1ae1A1 LYS 87 HB2 0.00 0.05 0.10 -0.04 1.87 1.99 1ae1A1 LYS 87 HB3 0.01 0.01 0.12 -0.04 1.79 1.88 1ae1A1 LYS 87 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1ae1A1 LYS 87 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1ae1A1 LYS 87 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1ae1A1 LYS 87 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1ae1A1 LYS 87 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 1ae1A1 LYS 87 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1ae1A1 LEU 88 H -0.01 0.47 -0.29 -0.55 8.37 8.00 1ae1A1 LEU 88 HA -0.04 0.01 0.37 -0.75 4.35 3.94 1ae1A1 LEU 88 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 1ae1A1 LEU 88 HB3 -0.01 0.12 0.14 -0.04 1.64 1.85 1ae1A1 LEU 88 HG -0.06 0.02 -0.26 -0.04 1.64 1.30 1ae1A1 LEU 88 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 1ae1A1 LEU 88 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 1ae1A1 MET 89 H -0.06 0.50 -0.22 -0.55 8.47 8.15 1ae1A1 MET 89 HA -0.11 0.02 0.35 -0.75 4.52 4.02 1ae1A1 MET 89 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 1ae1A1 MET 89 HB3 -0.07 0.08 -0.05 -0.04 2.03 1.94 1ae1A1 MET 89 HG2 -0.09 0.03 -0.29 -0.04 2.63 2.25 1ae1A1 MET 89 HG3 -0.07 0.01 -0.06 -0.04 2.56 2.40 1ae1A1 MET 89 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1ae1A1 GLN 90 H -0.06 0.35 -0.35 -0.55 8.47 7.87 1ae1A1 GLN 90 HA -0.05 0.10 0.57 -0.75 4.36 4.22 1ae1A1 GLN 90 HB2 -0.04 0.08 0.16 -0.04 2.15 2.30 1ae1A1 GLN 90 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1ae1A1 GLN 90 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.32 1ae1A1 GLN 90 HG3 -0.03 0.32 0.02 -0.04 2.39 2.66 1ae1A1 GLN 90 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 1ae1A1 GLN 90 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1ae1A1 THR 91 H -0.10 0.43 -0.16 -0.55 8.28 7.90 1ae1A1 THR 91 HA -0.05 0.03 0.33 -0.75 4.39 3.95 1ae1A1 THR 91 HB -0.18 0.12 0.16 -0.04 4.32 4.38 1ae1A1 THR 91 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 1ae1A1 VAL 92 H -0.32 0.57 -0.05 -0.55 8.24 7.89 1ae1A1 VAL 92 HA -0.83 0.02 0.43 -0.75 4.13 3.01 1ae1A1 VAL 92 HB -0.23 0.05 0.09 -0.04 2.12 1.99 1ae1A1 VAL 92 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.65 1ae1A1 VAL 92 HG23 -0.64 0.01 -0.03 -0.04 0.95 0.25 1ae1A1 ALA 93 H -0.13 0.41 -0.45 -0.55 8.40 7.69 1ae1A1 ALA 93 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 1ae1A1 ALA 93 HB3 -0.04 0.07 0.09 -0.04 1.41 1.49 1ae1A1 HIS 94 H -0.02 0.33 -0.30 -0.55 8.41 7.88 1ae1A1 HIS 94 HA -0.05 0.05 0.45 -0.75 4.63 4.33 1ae1A1 HIS 94 HB2 -0.06 -0.01 0.09 -0.04 3.26 3.25 1ae1A1 HIS 94 HB3 -0.10 0.09 0.21 -0.04 3.20 3.35 1ae1A1 HIS 94 HD2 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1ae1A1 HIS 94 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.65 1ae1A1 VAL 95 H -0.25 0.49 -0.01 -0.55 8.24 7.93 1ae1A1 VAL 95 HA -0.36 0.04 0.26 -0.75 4.13 3.32 1ae1A1 VAL 95 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 1ae1A1 VAL 95 HG13 -0.06 0.04 0.05 -0.04 0.97 0.95 1ae1A1 VAL 95 HG23 -0.74 0.02 -0.07 -0.04 0.95 0.11 1ae1A1 PHE 96 H -0.09 0.28 -0.42 -0.55 8.34 7.56 1ae1A1 PHE 96 HA -0.07 0.16 0.74 -0.75 4.62 4.70 1ae1A1 PHE 96 HB2 -0.08 0.02 0.00 -0.04 3.15 3.05 1ae1A1 PHE 96 HB3 -0.06 0.25 0.18 -0.04 3.06 3.39 1ae1A1 PHE 96 HD2 -0.05 0.06 -0.17 -0.04 7.28 7.07 1ae1A1 PHE 96 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 1ae1A1 PHE 96 HZ 0.09 -0.01 -0.14 -0.04 7.32 7.22 1ae1A1 ASP 97 H -0.03 0.28 -0.29 -0.55 8.40 7.81 1ae1A1 ASP 97 HA -0.02 0.05 0.31 -0.75 4.63 4.21 1ae1A1 ASP 97 HB2 -0.00 0.19 -0.23 -0.04 2.71 2.63 1ae1A1 ASP 97 HB3 -0.01 -0.05 0.20 -0.04 2.70 2.79 1ae1A1 GLY 98 H 0.02 0.28 -0.02 -0.55 8.43 8.15 1ae1A1 GLY 98 HA2 -0.02 -0.09 0.26 -0.51 4.01 3.65 1ae1A1 GLY 98 HA3 -0.02 0.08 0.55 -0.51 4.01 4.11 1ae1A1 LYS 99 H 0.04 0.14 -0.34 -0.55 8.42 7.71 1ae1A1 LYS 99 HA -0.06 0.25 0.82 -0.75 4.32 4.57 1ae1A1 LYS 99 HB2 -0.04 0.18 -0.05 -0.04 1.87 1.93 1ae1A1 LYS 99 HB3 -0.09 -0.05 -0.09 -0.04 1.79 1.53 1ae1A1 LYS 99 HG2 -0.07 0.05 -0.22 -0.04 1.46 1.19 1ae1A1 LYS 99 HG3 -0.05 0.03 -0.36 -0.04 1.46 1.04 1ae1A1 LYS 99 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1ae1A1 LYS 99 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.51 1ae1A1 LYS 99 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.87 1ae1A1 LYS 99 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.79 1ae1A1 LEU 100 H -0.07 0.52 -0.07 -0.55 8.37 8.19 1ae1A1 LEU 100 HA -0.13 0.12 0.79 -0.75 4.35 4.38 1ae1A1 LEU 100 HB2 0.04 -0.03 -0.23 -0.04 1.64 1.37 1ae1A1 LEU 100 HB3 -0.05 -0.05 -0.17 -0.04 1.64 1.33 1ae1A1 LEU 100 HG -0.03 0.03 -0.43 -0.04 1.64 1.16 1ae1A1 LEU 100 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 1ae1A1 LEU 100 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1ae1A1 ASN 101 H -0.16 0.24 0.21 -0.55 8.53 8.27 1ae1A1 ASN 101 HA -0.09 0.26 0.86 -0.75 4.76 5.04 1ae1A1 ASN 101 HB2 -0.13 0.01 0.35 -0.04 2.88 3.07 1ae1A1 ASN 101 HB3 -0.09 0.11 0.16 -0.04 2.79 2.93 1ae1A1 ASN 101 HD21 -0.09 0.03 0.04 -0.04 7.03 6.97 1ae1A1 ASN 101 HD22 -0.08 0.37 0.15 -0.04 7.74 8.14 1ae1A1 ILE 102 H -0.09 0.30 0.30 -0.55 8.25 8.22 1ae1A1 ILE 102 HA -0.06 0.37 0.86 -0.75 4.18 4.59 1ae1A1 ILE 102 HB -0.07 -0.11 0.11 -0.04 1.89 1.78 1ae1A1 ILE 102 HG12 -0.08 0.12 -0.19 -0.04 1.49 1.31 1ae1A1 ILE 102 HG13 -0.08 -0.07 -0.23 -0.04 1.21 0.79 1ae1A1 ILE 102 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.51 1ae1A1 ILE 102 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 1ae1A1 LEU 103 H -0.06 0.85 0.42 -0.55 8.37 9.03 1ae1A1 LEU 103 HA -0.02 0.19 1.03 -0.75 4.35 4.80 1ae1A1 LEU 103 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 1ae1A1 LEU 103 HB3 -0.04 0.03 0.23 -0.04 1.64 1.82 1ae1A1 LEU 103 HG -0.07 -0.08 -0.31 -0.04 1.64 1.14 1ae1A1 LEU 103 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.87 1ae1A1 LEU 103 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.71 1ae1A1 VAL 104 H -0.03 0.76 0.33 -0.55 8.24 8.75 1ae1A1 VAL 104 HA -0.10 0.26 1.05 -0.75 4.13 4.60 1ae1A1 VAL 104 HB -0.03 -0.11 0.26 -0.04 2.12 2.20 1ae1A1 VAL 104 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 1ae1A1 VAL 104 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.67 1ae1A1 ASN 105 H -0.13 0.74 0.26 -0.55 8.53 8.86 1ae1A1 ASN 105 HA 0.02 -0.05 0.78 -0.75 4.76 4.76 1ae1A1 ASN 105 HB2 -0.02 0.11 0.34 -0.04 2.88 3.26 1ae1A1 ASN 105 HB3 0.17 0.01 0.24 -0.04 2.79 3.16 1ae1A1 ASN 105 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 1ae1A1 ASN 105 HD22 -0.43 -0.00 0.00 -0.04 7.74 7.27 1ae1A1 ASN 106 H 0.03 0.19 0.13 -0.55 8.53 8.34 1ae1A1 ASN 106 HA 0.05 0.10 0.43 -0.75 4.76 4.59 1ae1A1 ASN 106 HB2 0.02 -0.03 -0.06 -0.04 2.88 2.77 1ae1A1 ASN 106 HB3 0.04 0.34 0.15 -0.04 2.79 3.29 1ae1A1 ASN 106 HD21 0.08 -0.30 0.06 -0.04 7.03 6.83 1ae1A1 ASN 106 HD22 0.07 0.34 0.07 -0.04 7.74 8.18 1ae1A1 ALA 107 H 0.06 -0.06 -0.05 -0.55 8.40 7.81 1ae1A1 ALA 107 HA 0.07 -0.02 0.29 -0.75 4.34 3.92 1ae1A1 ALA 107 HB3 0.06 -0.03 -0.03 -0.04 1.41 1.36 1ae1A1 GLY 108 H 0.08 0.18 0.25 -0.55 8.43 8.39 1ae1A1 GLY 108 HA2 0.09 0.06 0.31 -0.51 4.01 3.95 1ae1A1 GLY 108 HA3 0.12 0.17 0.39 -0.51 4.01 4.17 1ae1A1 VAL 109 H 0.13 0.29 0.17 -0.55 8.24 8.28 1ae1A1 VAL 109 HA 0.05 0.15 0.60 -0.75 4.13 4.18 1ae1A1 VAL 109 HB 0.04 0.02 -0.07 -0.04 2.12 2.07 1ae1A1 VAL 109 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1ae1A1 VAL 109 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.79 1ae1A1 VAL 110 H -0.02 0.24 0.13 -0.55 8.24 8.04 1ae1A1 VAL 110 HA -0.20 0.16 0.92 -0.75 4.13 4.26 1ae1A1 VAL 110 HB -0.16 -0.02 0.01 -0.04 2.12 1.91 1ae1A1 VAL 110 HG13 -0.74 -0.01 -0.19 -0.04 0.97 -0.01 1ae1A1 VAL 110 HG23 -0.80 0.01 -0.18 -0.04 0.95 -0.07 1ae1A1 ILE 111 H -0.04 0.17 0.13 -0.55 8.25 7.96 1ae1A1 ILE 111 HA 0.10 0.20 0.73 -0.75 4.18 4.45 1ae1A1 ILE 111 HB 0.32 -0.06 0.07 -0.04 1.89 2.18 1ae1A1 ILE 111 HG12 0.10 0.09 -0.02 -0.04 1.49 1.62 1ae1A1 ILE 111 HG13 0.07 -0.08 -0.35 -0.04 1.21 0.80 1ae1A1 ILE 111 HG23 0.17 0.01 -0.08 -0.04 0.93 0.99 1ae1A1 ILE 111 HD13 0.12 -0.00 -0.03 -0.04 0.88 0.92 1ae1A1 HIS 112 H 0.22 0.19 0.05 -0.55 8.41 8.32 1ae1A1 HIS 112 HA 0.14 0.47 1.02 -0.75 4.63 5.51 1ae1A1 HIS 112 HB2 0.02 -0.02 0.21 -0.04 3.26 3.43 1ae1A1 HIS 112 HB3 0.03 0.01 0.07 -0.04 3.20 3.27 1ae1A1 HIS 112 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 1ae1A1 HIS 112 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 1ae1A1 LYS 113 H 0.11 0.51 0.22 -0.55 8.42 8.71 1ae1A1 LYS 113 HA -0.17 0.16 0.63 -0.75 4.32 4.19 1ae1A1 LYS 113 HB2 -2.06 -0.07 -0.13 -0.04 1.87 -0.43 1ae1A1 LYS 113 HB3 -0.70 0.01 0.01 -0.04 1.79 1.07 1ae1A1 LYS 113 HG2 -0.19 0.08 0.05 -0.04 1.46 1.35 1ae1A1 LYS 113 HG3 -0.17 -0.04 -0.46 -0.04 1.46 0.74 1ae1A1 LYS 113 HD2 -0.25 -0.12 -0.13 -0.04 1.69 1.14 1ae1A1 LYS 113 HD3 -0.31 0.09 -0.24 -0.04 1.68 1.18 1ae1A1 LYS 113 HE2 -0.06 0.07 -0.02 -0.04 2.99 2.94 1ae1A1 LYS 113 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ae1A1 GLU 114 H -0.18 0.17 0.14 -0.55 8.60 8.18 1ae1A1 GLU 114 HA 0.01 0.08 0.70 -0.75 4.29 4.33 1ae1A1 GLU 114 HB2 -0.07 0.05 0.15 -0.04 2.09 2.18 1ae1A1 GLU 114 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1ae1A1 GLU 114 HG2 0.02 -0.00 0.09 -0.04 2.34 2.41 1ae1A1 GLU 114 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 1ae1A1 ALA 115 H 0.09 0.20 0.20 -0.55 8.40 8.34 1ae1A1 ALA 115 HA 0.41 0.01 0.28 -0.75 4.34 4.30 1ae1A1 ALA 115 HB3 0.12 0.04 0.13 -0.04 1.41 1.65 1ae1A1 LYS 116 H 0.04 0.02 -0.28 -0.55 8.42 7.65 1ae1A1 LYS 116 HA 0.06 0.18 0.41 -0.75 4.32 4.20 1ae1A1 LYS 116 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1ae1A1 LYS 116 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 1ae1A1 LYS 116 HG2 0.01 -0.14 -0.01 -0.04 1.46 1.28 1ae1A1 LYS 116 HG3 -0.01 0.04 -0.20 -0.04 1.46 1.25 1ae1A1 LYS 116 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 1ae1A1 LYS 116 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1ae1A1 LYS 116 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1ae1A1 LYS 116 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1ae1A1 ASP 117 H -0.07 0.44 -0.40 -0.55 8.40 7.82 1ae1A1 ASP 117 HA -0.03 0.21 0.60 -0.75 4.63 4.66 1ae1A1 ASP 117 HB2 -0.26 0.01 0.05 -0.04 2.71 2.47 1ae1A1 ASP 117 HB3 -0.14 -0.01 0.03 -0.04 2.70 2.54 1ae1A1 PHE 118 H 0.07 0.19 -0.13 -0.55 8.34 7.91 1ae1A1 PHE 118 HA 0.04 -0.08 0.39 -0.75 4.62 4.23 1ae1A1 PHE 118 HB2 0.06 0.13 0.11 -0.04 3.15 3.41 1ae1A1 PHE 118 HB3 0.08 -0.00 0.03 -0.04 3.06 3.12 1ae1A1 PHE 118 HD2 0.05 0.03 -0.02 -0.04 7.28 7.30 1ae1A1 PHE 118 HE2 0.03 -0.06 -0.19 -0.04 7.38 7.11 1ae1A1 PHE 118 HZ 0.01 0.26 0.08 -0.04 7.32 7.63 1ae1A1 THR 119 H 0.18 -0.03 0.22 -0.55 8.28 8.10 1ae1A1 THR 119 HA 0.09 0.32 0.75 -0.75 4.39 4.79 1ae1A1 THR 119 HB 0.06 -0.02 0.24 -0.04 4.32 4.55 1ae1A1 THR 119 HG23 0.05 0.07 0.10 -0.04 1.22 1.39 1ae1A1 GLU 120 H 0.06 0.23 0.17 -0.55 8.60 8.51 1ae1A1 GLU 120 HA 0.09 0.16 0.50 -0.75 4.29 4.29 1ae1A1 GLU 120 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 1ae1A1 GLU 120 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 1ae1A1 GLU 120 HG2 0.07 -0.03 -0.21 -0.04 2.34 2.13 1ae1A1 GLU 120 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1ae1A1 LYS 121 H 0.08 0.09 -0.04 -0.55 8.42 8.00 1ae1A1 LYS 121 HA 0.08 0.15 0.44 -0.75 4.32 4.24 1ae1A1 LYS 121 HB2 0.06 0.05 0.12 -0.04 1.87 2.06 1ae1A1 LYS 121 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 1ae1A1 LYS 121 HG2 0.05 0.04 -0.02 -0.04 1.46 1.49 1ae1A1 LYS 121 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 1ae1A1 LYS 121 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1ae1A1 LYS 121 HD3 0.04 0.04 0.00 -0.04 1.68 1.73 1ae1A1 LYS 121 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1ae1A1 LYS 121 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.95 1ae1A1 ASP 122 H 0.13 0.03 -0.23 -0.55 8.40 7.78 1ae1A1 ASP 122 HA 0.12 0.06 0.32 -0.75 4.63 4.37 1ae1A1 ASP 122 HB2 0.27 0.18 0.10 -0.04 2.71 3.22 1ae1A1 ASP 122 HB3 0.31 0.02 -0.03 -0.04 2.70 2.96 1ae1A1 TYR 123 H 0.22 0.49 -0.25 -0.55 8.29 8.20 1ae1A1 TYR 123 HA -0.04 -0.02 0.36 -0.75 4.56 4.11 1ae1A1 TYR 123 HB2 0.01 0.06 0.09 -0.04 3.06 3.19 1ae1A1 TYR 123 HB3 0.02 0.15 0.16 -0.04 2.98 3.27 1ae1A1 TYR 123 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.02 1ae1A1 TYR 123 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.78 1ae1A1 ASN 124 H 0.16 0.43 -0.37 -0.55 8.53 8.21 1ae1A1 ASN 124 HA 0.03 0.02 0.25 -0.75 4.76 4.31 1ae1A1 ASN 124 HB2 0.09 0.07 0.18 -0.04 2.88 3.17 1ae1A1 ASN 124 HB3 0.07 -0.03 0.00 -0.04 2.79 2.79 1ae1A1 ASN 124 HD21 0.10 -0.03 -0.05 -0.04 7.03 7.01 1ae1A1 ASN 124 HD22 0.09 -0.09 -0.08 -0.04 7.74 7.62 1ae1A1 ILE 125 H 0.04 0.56 -0.06 -0.55 8.25 8.24 1ae1A1 ILE 125 HA 0.02 0.04 0.54 -0.75 4.18 4.02 1ae1A1 ILE 125 HB 0.04 0.07 0.16 -0.04 1.89 2.12 1ae1A1 ILE 125 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 1ae1A1 ILE 125 HG13 0.05 0.12 0.05 -0.04 1.21 1.38 1ae1A1 ILE 125 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1ae1A1 ILE 125 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1ae1A1 ILE 126 H -0.04 0.65 -0.05 -0.55 8.25 8.26 1ae1A1 ILE 126 HA 0.01 0.02 0.24 -0.75 4.18 3.69 1ae1A1 ILE 126 HB -0.14 0.07 0.07 -0.04 1.89 1.85 1ae1A1 ILE 126 HG12 0.03 0.01 -0.10 -0.04 1.49 1.39 1ae1A1 ILE 126 HG13 0.01 0.04 0.00 -0.04 1.21 1.22 1ae1A1 ILE 126 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 1ae1A1 ILE 126 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.65 1ae1A1 MET 127 H -0.29 0.71 0.10 -0.55 8.47 8.44 1ae1A1 MET 127 HA -0.12 0.05 0.60 -0.75 4.52 4.30 1ae1A1 MET 127 HB2 -0.71 0.24 0.16 -0.04 2.15 1.79 1ae1A1 MET 127 HB3 -0.24 -0.02 -0.05 -0.04 2.03 1.68 1ae1A1 MET 127 HG2 -0.57 -0.04 0.06 -0.04 2.63 2.04 1ae1A1 MET 127 HG3 -0.96 0.01 0.02 -0.04 2.56 1.58 1ae1A1 MET 127 HE3 -0.15 0.02 -0.14 -0.04 2.10 1.79 1ae1A1 GLY 128 H -0.09 0.38 -0.17 -0.55 8.43 8.00 1ae1A1 GLY 128 HA2 0.00 -0.04 0.53 -0.51 4.01 3.99 1ae1A1 GLY 128 HA3 -0.00 0.24 0.38 -0.51 4.01 4.12 1ae1A1 THR 129 H 0.00 0.62 -0.17 -0.55 8.28 8.18 1ae1A1 THR 129 HA 0.03 0.01 0.30 -0.75 4.39 3.98 1ae1A1 THR 129 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1ae1A1 THR 129 HG23 0.05 -0.01 -0.28 -0.04 1.22 0.95 1ae1A1 ASN 130 H 0.02 0.45 -0.02 -0.55 8.53 8.44 1ae1A1 ASN 130 HA 0.05 0.16 0.26 -0.75 4.76 4.48 1ae1A1 ASN 130 HB2 -0.01 0.11 0.23 -0.04 2.88 3.17 1ae1A1 ASN 130 HB3 -0.03 0.03 0.02 -0.04 2.79 2.77 1ae1A1 ASN 130 HD21 0.34 0.16 0.18 -0.04 7.03 7.68 1ae1A1 ASN 130 HD22 -0.07 -0.02 0.09 -0.04 7.74 7.70 1ae1A1 PHE 131 H 0.09 0.30 -0.06 -0.55 8.34 8.11 1ae1A1 PHE 131 HA -0.06 0.26 1.02 -0.75 4.62 5.08 1ae1A1 PHE 131 HB2 -0.13 0.07 0.07 -0.04 3.15 3.13 1ae1A1 PHE 131 HB3 -0.09 0.02 0.22 -0.04 3.06 3.16 1ae1A1 PHE 131 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 1ae1A1 PHE 131 HE2 -0.24 0.02 -0.09 -0.04 7.38 7.03 1ae1A1 PHE 131 HZ -0.50 0.02 -0.05 -0.04 7.32 6.75 1ae1A1 GLU 132 H 0.01 0.53 0.19 -0.55 8.60 8.79 1ae1A1 GLU 132 HA -0.29 0.03 0.26 -0.75 4.29 3.55 1ae1A1 GLU 132 HB2 0.04 -0.01 0.11 -0.04 2.09 2.20 1ae1A1 GLU 132 HB3 0.00 0.13 0.24 -0.04 1.99 2.32 1ae1A1 GLU 132 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 1ae1A1 GLU 132 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 1ae1A1 ALA 133 H 0.00 0.61 0.02 -0.55 8.40 8.49 1ae1A1 ALA 133 HA 0.07 -0.02 0.47 -0.75 4.34 4.11 1ae1A1 ALA 133 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 1ae1A1 ALA 134 H 0.02 0.23 -0.44 -0.55 8.40 7.66 1ae1A1 ALA 134 HA 0.11 -0.03 0.41 -0.75 4.34 4.07 1ae1A1 ALA 134 HB3 0.19 0.06 0.10 -0.04 1.41 1.71 1ae1A1 TYR 135 H -0.07 0.46 -0.29 -0.55 8.29 7.85 1ae1A1 TYR 135 HA -0.02 0.06 0.41 -0.75 4.56 4.26 1ae1A1 TYR 135 HB2 -0.82 0.03 0.04 -0.04 3.06 2.27 1ae1A1 TYR 135 HB3 -0.46 0.05 0.16 -0.04 2.98 2.69 1ae1A1 TYR 135 HD2 -0.12 -0.01 -0.01 -0.04 7.15 6.97 1ae1A1 TYR 135 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1ae1A1 HIS 136 H 0.02 0.77 0.11 -0.55 8.41 8.77 1ae1A1 HIS 136 HA -0.30 0.02 0.42 -0.75 4.63 4.01 1ae1A1 HIS 136 HB2 -0.09 0.00 0.12 -0.04 3.26 3.25 1ae1A1 HIS 136 HB3 -0.06 0.04 0.17 -0.04 3.20 3.31 1ae1A1 HIS 136 HD2 -0.11 0.01 0.05 -0.04 6.97 6.88 1ae1A1 HIS 136 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1ae1A1 LEU 137 H -0.03 0.61 -0.15 -0.55 8.37 8.25 1ae1A1 LEU 137 HA -0.21 -0.01 0.32 -0.75 4.35 3.70 1ae1A1 LEU 137 HB2 0.01 0.17 0.11 -0.04 1.64 1.88 1ae1A1 LEU 137 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1ae1A1 LEU 137 HG -0.01 0.09 0.06 -0.04 1.64 1.74 1ae1A1 LEU 137 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1ae1A1 LEU 137 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 1ae1A1 SER 138 H 0.04 0.34 -0.40 -0.55 8.46 7.90 1ae1A1 SER 138 HA 0.15 -0.00 0.35 -0.75 4.49 4.23 1ae1A1 SER 138 HB2 0.21 0.16 0.18 -0.04 3.95 4.46 1ae1A1 SER 138 HB3 0.41 -0.04 0.03 -0.04 3.93 4.29 1ae1A1 GLN 139 H -0.08 0.45 -0.15 -0.55 8.47 8.15 1ae1A1 GLN 139 HA 0.18 0.03 0.42 -0.75 4.36 4.23 1ae1A1 GLN 139 HB2 -0.11 0.13 0.14 -0.04 2.15 2.28 1ae1A1 GLN 139 HB3 -0.03 -0.06 -0.01 -0.04 2.02 1.89 1ae1A1 GLN 139 HG2 -0.28 -0.03 0.02 -0.04 2.40 2.07 1ae1A1 GLN 139 HG3 -0.64 0.24 0.03 -0.04 2.39 1.98 1ae1A1 GLN 139 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.83 1ae1A1 GLN 139 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.57 1ae1A1 ILE 140 H -0.13 0.42 -0.16 -0.55 8.25 7.83 1ae1A1 ILE 140 HA -0.04 0.17 0.77 -0.75 4.18 4.33 1ae1A1 ILE 140 HB -0.10 -0.03 0.07 -0.04 1.89 1.80 1ae1A1 ILE 140 HG12 -0.34 0.21 0.07 -0.04 1.49 1.38 1ae1A1 ILE 140 HG13 -0.15 0.05 -0.10 -0.04 1.21 0.97 1ae1A1 ILE 140 HG23 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1ae1A1 ILE 140 HD13 -0.28 -0.04 -0.16 -0.04 0.88 0.36 1ae1A1 ALA 141 H -0.03 0.53 -0.05 -0.55 8.40 8.30 1ae1A1 ALA 141 HA -0.06 0.05 0.61 -0.75 4.34 4.19 1ae1A1 ALA 141 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 1ae1A1 TYR 142 H -0.01 0.27 -0.40 -0.55 8.29 7.61 1ae1A1 TYR 142 HA -0.51 -0.02 0.17 -0.75 4.56 3.45 1ae1A1 TYR 142 HB2 -0.68 0.10 0.14 -0.04 3.06 2.58 1ae1A1 TYR 142 HB3 -0.29 0.18 0.07 -0.04 2.98 2.90 1ae1A1 TYR 142 HD2 -0.97 0.01 -0.02 -0.04 7.15 6.13 1ae1A1 TYR 142 HE2 -0.52 -0.00 -0.03 -0.04 6.85 6.26 1ae1A1 PRO 143 HA -0.52 0.10 0.71 -0.51 4.44 4.22 1ae1A1 PRO 143 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 1ae1A1 PRO 143 HB3 -0.18 0.00 0.08 -0.04 2.02 1.88 1ae1A1 PRO 143 HG2 -0.07 0.02 0.01 -0.04 2.03 1.95 1ae1A1 PRO 143 HG3 -0.09 0.00 -0.01 -0.04 2.03 1.89 1ae1A1 PRO 143 HD2 -0.10 0.30 -0.33 -0.04 3.68 3.51 1ae1A1 PRO 143 HD3 -0.01 0.14 -0.10 -0.04 3.65 3.64 1ae1A1 LEU 144 H -0.16 0.45 -0.05 -0.55 8.37 8.07 1ae1A1 LEU 144 HA -0.11 0.29 0.52 -0.75 4.35 4.30 1ae1A1 LEU 144 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 1ae1A1 LEU 144 HB3 -0.04 -0.12 -0.19 -0.04 1.64 1.24 1ae1A1 LEU 144 HG -0.07 0.10 0.07 -0.04 1.64 1.70 1ae1A1 LEU 144 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1ae1A1 LEU 144 HD23 -0.06 -0.04 -0.14 -0.04 0.89 0.61 1ae1A1 LEU 145 H -0.19 0.33 -0.17 -0.55 8.37 7.79 1ae1A1 LEU 145 HA -0.11 0.52 0.57 -0.75 4.35 4.57 1ae1A1 LEU 145 HB2 -0.22 0.01 0.00 -0.04 1.64 1.40 1ae1A1 LEU 145 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.47 1ae1A1 LEU 145 HG -0.09 -0.04 -0.16 -0.04 1.64 1.31 1ae1A1 LEU 145 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1ae1A1 LEU 145 HD23 -0.05 0.03 -0.30 -0.04 0.89 0.54 1ae1A1 LYS 146 H -0.43 0.52 -0.02 -0.55 8.42 7.94 1ae1A1 LYS 146 HA -0.23 0.18 0.53 -0.75 4.32 4.05 1ae1A1 LYS 146 HB2 -0.82 0.22 0.27 -0.04 1.87 1.50 1ae1A1 LYS 146 HB3 -0.38 0.02 0.06 -0.04 1.79 1.45 1ae1A1 LYS 146 HG2 -0.22 0.08 0.14 -0.04 1.46 1.42 1ae1A1 LYS 146 HG3 -0.49 -0.06 0.07 -0.04 1.46 0.93 1ae1A1 LYS 146 HD2 -0.34 -0.06 0.01 -0.04 1.69 1.25 1ae1A1 LYS 146 HD3 -0.21 0.03 -0.04 -0.04 1.68 1.42 1ae1A1 LYS 146 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.85 1ae1A1 LYS 146 HE3 -0.08 -0.06 -0.00 -0.04 2.99 2.81 1ae1A1 ALA 147 H -0.20 0.34 -0.44 -0.55 8.40 7.55 1ae1A1 ALA 147 HA -0.11 -0.02 0.44 -0.75 4.34 3.89 1ae1A1 ALA 147 HB3 -0.11 0.01 0.19 -0.04 1.41 1.47 1ae1A1 SER 148 H -0.11 0.37 -0.15 -0.55 8.46 8.02 1ae1A1 SER 148 HA -0.08 0.01 0.47 -0.75 4.49 4.14 1ae1A1 SER 148 HB2 -0.09 -0.09 -0.05 -0.04 3.95 3.68 1ae1A1 SER 148 HB3 -0.10 -0.02 -0.05 -0.04 3.93 3.72 1ae1A1 GLN 149 H -0.09 0.34 -0.47 -0.55 8.47 7.70 1ae1A1 GLN 149 HA -0.06 0.11 0.32 -0.75 4.36 3.97 1ae1A1 GLN 149 HB2 -0.05 0.11 0.13 -0.04 2.15 2.30 1ae1A1 GLN 149 HB3 -0.04 -0.12 0.19 -0.04 2.02 2.00 1ae1A1 GLN 149 HG2 -0.07 0.19 -0.04 -0.04 2.40 2.44 1ae1A1 GLN 149 HG3 -0.06 0.15 -0.33 -0.04 2.39 2.11 1ae1A1 GLN 149 HE21 -0.03 -0.12 0.02 -0.04 6.97 6.79 1ae1A1 GLN 149 HE22 -0.04 0.05 -0.00 -0.04 7.69 7.66 1ae1A1 ASN 150 H -0.07 0.04 -0.78 -0.55 8.53 7.18 1ae1A1 ASN 150 HA -0.04 0.09 0.38 -0.75 4.76 4.44 1ae1A1 ASN 150 HB2 -0.05 0.07 0.10 -0.04 2.88 2.97 1ae1A1 ASN 150 HB3 -0.06 -0.03 0.07 -0.04 2.79 2.73 1ae1A1 ASN 150 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.96 1ae1A1 ASN 150 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.64 1ae1A1 GLY 151 H -0.03 0.65 0.27 -0.55 8.43 8.77 1ae1A1 GLY 151 HA2 -0.05 0.34 1.02 -0.51 4.01 4.81 1ae1A1 GLY 151 HA3 -0.04 -0.11 0.39 -0.51 4.01 3.75 1ae1A1 ASN 152 H -0.03 0.39 0.31 -0.55 8.53 8.65 1ae1A1 ASN 152 HA -0.02 0.25 0.81 -0.75 4.76 5.05 1ae1A1 ASN 152 HB2 -0.06 0.04 -0.07 -0.04 2.88 2.75 1ae1A1 ASN 152 HB3 -0.07 -0.14 -0.06 -0.04 2.79 2.47 1ae1A1 ASN 152 HD21 -0.07 0.06 -0.13 -0.04 7.03 6.84 1ae1A1 ASN 152 HD22 -0.06 -0.02 -0.30 -0.04 7.74 7.31 1ae1A1 VAL 153 H -0.01 0.61 0.35 -0.55 8.24 8.64 1ae1A1 VAL 153 HA -0.12 0.28 0.77 -0.75 4.13 4.31 1ae1A1 VAL 153 HB -0.05 -0.02 0.21 -0.04 2.12 2.21 1ae1A1 VAL 153 HG13 0.22 0.00 -0.09 -0.04 0.97 1.06 1ae1A1 VAL 153 HG23 -0.44 -0.04 -0.06 -0.04 0.95 0.37 1ae1A1 ILE 154 H -0.26 0.57 0.36 -0.55 8.25 8.37 1ae1A1 ILE 154 HA -0.16 0.42 0.98 -0.75 4.18 4.66 1ae1A1 ILE 154 HB -0.11 -0.08 0.14 -0.04 1.89 1.80 1ae1A1 ILE 154 HG12 -0.11 0.07 -0.58 -0.04 1.49 0.84 1ae1A1 ILE 154 HG13 -0.10 0.01 -0.21 -0.04 1.21 0.87 1ae1A1 ILE 154 HG23 -0.07 -0.04 -0.18 -0.04 0.93 0.60 1ae1A1 ILE 154 HD13 -0.08 -0.00 -0.11 -0.04 0.88 0.64 1ae1A1 PHE 155 H -0.02 0.47 0.34 -0.55 8.34 8.58 1ae1A1 PHE 155 HA -0.01 0.15 1.00 -0.75 4.62 5.00 1ae1A1 PHE 155 HB2 -0.05 -0.06 0.02 -0.04 3.15 3.01 1ae1A1 PHE 155 HB3 -0.02 0.09 0.02 -0.04 3.06 3.10 1ae1A1 PHE 155 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.22 1ae1A1 PHE 155 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.21 1ae1A1 PHE 155 HZ 0.00 0.01 -0.11 -0.04 7.32 7.18 1ae1A1 LEU 156 H 0.12 0.46 0.20 -0.55 8.37 8.61 1ae1A1 LEU 156 HA 0.00 0.20 1.03 -0.75 4.35 4.83 1ae1A1 LEU 156 HB2 0.06 0.15 0.28 -0.04 1.64 2.09 1ae1A1 LEU 156 HB3 0.04 0.02 0.13 -0.04 1.64 1.80 1ae1A1 LEU 156 HG 0.04 -0.07 0.04 -0.04 1.64 1.60 1ae1A1 LEU 156 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 1ae1A1 LEU 156 HD23 0.01 0.01 -0.29 -0.04 0.89 0.57 1ae1A1 SER 157 H -0.07 0.59 0.14 -0.55 8.46 8.57 1ae1A1 SER 157 HA -0.08 0.16 0.76 -0.75 4.49 4.58 1ae1A1 SER 157 HB2 -0.14 0.02 -0.12 -0.04 3.95 3.67 1ae1A1 SER 157 HB3 -0.27 -0.04 -0.09 -0.04 3.93 3.49 1ae1A1 SER 158 H -0.03 0.33 0.13 -0.55 8.46 8.35 1ae1A1 SER 158 HA 0.05 0.28 0.55 -0.75 4.49 4.62 1ae1A1 SER 158 HB2 0.07 0.25 -0.30 -0.04 3.95 3.93 1ae1A1 SER 158 HB3 0.01 -0.08 -0.14 -0.04 3.93 3.68 1ae1A1 ILE 159 H 0.13 0.52 0.13 -0.55 8.25 8.48 1ae1A1 ILE 159 HA 0.49 0.12 0.59 -0.75 4.18 4.62 1ae1A1 ILE 159 HB -0.26 0.06 0.01 -0.04 1.89 1.67 1ae1A1 ILE 159 HG12 -0.09 0.11 0.16 -0.04 1.49 1.62 1ae1A1 ILE 159 HG13 -0.20 -0.01 -0.08 -0.04 1.21 0.88 1ae1A1 ILE 159 HG23 -0.01 0.05 0.00 -0.04 0.93 0.94 1ae1A1 ILE 159 HD13 -0.80 -0.01 0.00 -0.04 0.88 0.03 1ae1A1 ALA 160 H 0.10 0.08 -0.21 -0.55 8.40 7.83 1ae1A1 ALA 160 HA 0.07 0.29 0.49 -0.75 4.34 4.44 1ae1A1 ALA 160 HB3 0.16 -0.00 -0.00 -0.04 1.41 1.52 1ae1A1 GLY 161 H 0.18 0.26 -0.67 -0.55 8.43 7.66 1ae1A1 GLY 161 HA2 0.04 0.18 0.69 -0.51 4.01 4.41 1ae1A1 GLY 161 HA3 0.10 -0.03 0.23 -0.51 4.01 3.79 1ae1A1 PHE 162 H 0.28 0.26 -0.40 -0.55 8.34 7.91 1ae1A1 PHE 162 HA 0.09 0.17 0.84 -0.75 4.62 4.97 1ae1A1 PHE 162 HB2 -0.09 -0.06 -0.00 -0.04 3.15 2.95 1ae1A1 PHE 162 HB3 -0.06 0.15 0.18 -0.04 3.06 3.28 1ae1A1 PHE 162 HD2 -0.46 0.01 -0.05 -0.04 7.28 6.75 1ae1A1 PHE 162 HE2 -0.28 0.05 -0.01 -0.04 7.38 7.09 1ae1A1 PHE 162 HZ -0.22 0.02 -0.02 -0.04 7.32 7.07 1ae1A1 SER 163 H 0.16 0.39 0.20 -0.55 8.46 8.66 1ae1A1 SER 163 HA -0.12 0.12 0.64 -0.75 4.49 4.38 1ae1A1 SER 163 HB2 -0.02 -0.05 0.03 -0.04 3.95 3.87 1ae1A1 SER 163 HB3 -0.19 0.10 -0.19 -0.04 3.93 3.61 1ae1A1 ALA 164 H -0.00 0.14 0.11 -0.55 8.40 8.10 1ae1A1 ALA 164 HA 0.04 0.01 0.10 -0.75 4.34 3.73 1ae1A1 ALA 164 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1ae1A1 LEU 165 H 0.06 0.13 0.17 -0.55 8.37 8.18 1ae1A1 LEU 165 HA 0.06 0.27 0.89 -0.75 4.35 4.82 1ae1A1 LEU 165 HB2 0.03 -0.11 0.04 -0.04 1.64 1.56 1ae1A1 LEU 165 HB3 -0.06 0.06 0.00 -0.04 1.64 1.60 1ae1A1 LEU 165 HG -0.05 0.12 -0.17 -0.04 1.64 1.51 1ae1A1 LEU 165 HD13 -0.43 -0.04 -0.09 -0.04 0.93 0.33 1ae1A1 LEU 165 HD23 -0.21 0.07 -0.12 -0.04 0.89 0.59 1ae1A1 PRO 166 HA 0.13 -0.05 0.42 -0.51 4.44 4.44 1ae1A1 PRO 166 HB2 0.16 0.02 0.02 -0.04 2.28 2.44 1ae1A1 PRO 166 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 1ae1A1 PRO 166 HG2 0.43 0.02 0.09 -0.04 2.03 2.52 1ae1A1 PRO 166 HG3 0.25 0.10 0.07 -0.04 2.03 2.40 1ae1A1 PRO 166 HD2 0.29 0.15 0.23 -0.04 3.68 4.31 1ae1A1 PRO 166 HD3 0.19 0.20 0.11 -0.04 3.65 4.11 1ae1A1 SER 167 H 0.13 0.10 0.20 -0.55 8.46 8.34 1ae1A1 SER 167 HA 0.13 0.08 0.27 -0.75 4.49 4.21 1ae1A1 SER 167 HB2 0.24 0.29 -0.43 -0.04 3.95 4.02 1ae1A1 SER 167 HB3 0.24 -0.11 0.05 -0.04 3.93 4.07 1ae1A1 VAL 168 H 0.16 0.31 -0.29 -0.55 8.24 7.87 1ae1A1 VAL 168 HA 0.15 0.26 1.10 -0.75 4.13 4.90 1ae1A1 VAL 168 HB 0.09 -0.12 0.19 -0.04 2.12 2.23 1ae1A1 VAL 168 HG13 -0.13 0.05 -0.16 -0.04 0.97 0.69 1ae1A1 VAL 168 HG23 0.13 0.05 -0.09 -0.04 0.95 1.01 1ae1A1 SER 169 H 0.24 0.16 -0.02 -0.55 8.46 8.30 1ae1A1 SER 169 HA 0.06 0.14 0.30 -0.75 4.49 4.23 1ae1A1 SER 169 HB2 0.07 0.10 0.05 -0.04 3.95 4.13 1ae1A1 SER 169 HB3 0.13 0.01 0.14 -0.04 3.93 4.17 1ae1A1 LEU 170 H -0.38 0.11 -0.08 -0.55 8.37 7.47 1ae1A1 LEU 170 HA -0.17 0.13 0.37 -0.75 4.35 3.92 1ae1A1 LEU 170 HB2 -0.97 0.02 0.08 -0.04 1.64 0.73 1ae1A1 LEU 170 HB3 -0.94 -0.01 0.04 -0.04 1.64 0.69 1ae1A1 LEU 170 HG -0.28 -0.01 -0.09 -0.04 1.64 1.23 1ae1A1 LEU 170 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 1ae1A1 LEU 170 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1ae1A1 TYR 171 H -0.05 0.10 -0.31 -0.55 8.29 7.48 1ae1A1 TYR 171 HA -0.13 0.05 0.40 -0.75 4.56 4.13 1ae1A1 TYR 171 HB2 -0.11 -0.08 0.17 -0.04 3.06 2.99 1ae1A1 TYR 171 HB3 -0.08 0.11 0.19 -0.04 2.98 3.15 1ae1A1 TYR 171 HD2 -0.04 0.07 0.03 -0.04 7.15 7.18 1ae1A1 TYR 171 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 1ae1A1 SER 172 H 0.06 0.54 -0.06 -0.55 8.46 8.45 1ae1A1 SER 172 HA -0.10 0.01 0.16 -0.75 4.49 3.81 1ae1A1 SER 172 HB2 0.00 0.09 0.18 -0.04 3.95 4.17 1ae1A1 SER 172 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1ae1A1 ALA 173 H -0.08 0.37 -0.30 -0.55 8.40 7.83 1ae1A1 ALA 173 HA -0.10 0.04 0.32 -0.75 4.34 3.85 1ae1A1 ALA 173 HB3 -0.08 0.05 0.12 -0.04 1.41 1.45 1ae1A1 SER 174 H -0.17 0.36 -0.20 -0.55 8.46 7.91 1ae1A1 SER 174 HA -0.19 -0.01 0.32 -0.75 4.49 3.86 1ae1A1 SER 174 HB2 -0.08 -0.06 0.08 -0.04 3.95 3.85 1ae1A1 SER 174 HB3 -0.14 -0.06 0.04 -0.04 3.93 3.73 1ae1A1 LYS 175 H -0.26 0.42 -0.26 -0.55 8.42 7.76 1ae1A1 LYS 175 HA -0.17 0.10 0.59 -0.75 4.32 4.09 1ae1A1 LYS 175 HB2 -0.18 0.15 0.03 -0.04 1.87 1.83 1ae1A1 LYS 175 HB3 -0.13 -0.11 0.06 -0.04 1.79 1.57 1ae1A1 LYS 175 HG2 -0.73 0.16 -0.07 -0.04 1.46 0.78 1ae1A1 LYS 175 HG3 -0.43 -0.15 -0.20 -0.04 1.46 0.65 1ae1A1 LYS 175 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.46 1ae1A1 LYS 175 HD3 -0.22 0.02 -0.09 -0.04 1.68 1.35 1ae1A1 LYS 175 HE2 -0.52 -0.08 -0.05 -0.04 2.99 2.30 1ae1A1 LYS 175 HE3 -0.27 -0.07 -0.15 -0.04 2.99 2.46 1ae1A1 GLY 176 H -0.14 0.58 0.00 -0.55 8.43 8.32 1ae1A1 GLY 176 HA2 -0.07 0.08 0.55 -0.51 4.01 4.06 1ae1A1 GLY 176 HA3 -0.11 0.05 0.33 -0.51 4.01 3.77 1ae1A1 ALA 177 H -0.25 0.46 -0.18 -0.55 8.40 7.88 1ae1A1 ALA 177 HA -0.37 0.03 0.46 -0.75 4.34 3.70 1ae1A1 ALA 177 HB3 -0.87 0.03 0.10 -0.04 1.41 0.63 1ae1A1 ILE 178 H -0.19 0.35 -0.19 -0.55 8.25 7.66 1ae1A1 ILE 178 HA -0.24 -0.00 0.36 -0.75 4.18 3.54 1ae1A1 ILE 178 HB -0.14 0.05 0.25 -0.04 1.89 2.00 1ae1A1 ILE 178 HG12 0.02 0.08 0.10 -0.04 1.49 1.65 1ae1A1 ILE 178 HG13 -0.05 0.10 0.09 -0.04 1.21 1.31 1ae1A1 ILE 178 HG23 -0.24 0.01 -0.23 -0.04 0.93 0.42 1ae1A1 ILE 178 HD13 -0.33 -0.02 0.07 -0.04 0.88 0.56 1ae1A1 ASN 179 H -0.14 0.67 -0.02 -0.55 8.53 8.50 1ae1A1 ASN 179 HA -0.10 -0.03 0.38 -0.75 4.76 4.26 1ae1A1 ASN 179 HB2 -0.06 0.14 0.19 -0.04 2.88 3.11 1ae1A1 ASN 179 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 1ae1A1 ASN 179 HD21 0.17 -0.05 0.04 -0.04 7.03 7.15 1ae1A1 ASN 179 HD22 0.10 0.02 0.09 -0.04 7.74 7.92 1ae1A1 GLN 180 H -0.15 0.43 -0.34 -0.55 8.47 7.87 1ae1A1 GLN 180 HA -0.08 0.04 0.37 -0.75 4.36 3.93 1ae1A1 GLN 180 HB2 -0.17 0.14 0.19 -0.04 2.15 2.27 1ae1A1 GLN 180 HB3 -0.13 -0.06 -0.00 -0.04 2.02 1.78 1ae1A1 GLN 180 HG2 -0.09 0.07 0.04 -0.04 2.40 2.37 1ae1A1 GLN 180 HG3 -0.10 -0.05 0.01 -0.04 2.39 2.21 1ae1A1 GLN 180 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1ae1A1 GLN 180 HE22 -0.04 0.01 -0.09 -0.04 7.69 7.53 1ae1A1 MET 181 H -0.19 0.61 0.01 -0.55 8.47 8.36 1ae1A1 MET 181 HA -0.15 -0.04 0.44 -0.75 4.52 4.01 1ae1A1 MET 181 HB2 -0.05 0.02 0.11 -0.04 2.15 2.19 1ae1A1 MET 181 HB3 -0.31 0.10 0.12 -0.04 2.03 1.91 1ae1A1 MET 181 HG2 -0.12 -0.02 -0.02 -0.04 2.63 2.43 1ae1A1 MET 181 HG3 -0.11 -0.00 -0.11 -0.04 2.56 2.30 1ae1A1 MET 181 HE3 -0.45 -0.00 -0.02 -0.04 2.10 1.60 1ae1A1 THR 182 H -0.19 0.61 -0.27 -0.55 8.28 7.88 1ae1A1 THR 182 HA 0.12 -0.01 0.23 -0.75 4.39 3.98 1ae1A1 THR 182 HB 0.33 -0.07 -0.17 -0.04 4.32 4.37 1ae1A1 THR 182 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 1ae1A1 LYS 183 H -0.07 0.37 -0.28 -0.55 8.42 7.89 1ae1A1 LYS 183 HA -0.04 0.09 0.53 -0.75 4.32 4.14 1ae1A1 LYS 183 HB2 -0.06 0.15 0.19 -0.04 1.87 2.11 1ae1A1 LYS 183 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.68 1ae1A1 LYS 183 HG2 -0.02 0.09 0.10 -0.04 1.46 1.58 1ae1A1 LYS 183 HG3 -0.03 0.05 0.04 -0.04 1.46 1.48 1ae1A1 LYS 183 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1ae1A1 LYS 183 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.61 1ae1A1 LYS 183 HE2 0.02 0.06 0.02 -0.04 2.99 3.04 1ae1A1 LYS 183 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1ae1A1 SER 184 H -0.11 0.37 -0.07 -0.55 8.46 8.10 1ae1A1 SER 184 HA -0.10 0.05 0.48 -0.75 4.49 4.17 1ae1A1 SER 184 HB2 -0.15 0.05 0.19 -0.04 3.95 4.00 1ae1A1 SER 184 HB3 -0.13 -0.04 0.01 -0.04 3.93 3.73 1ae1A1 LEU 185 H -0.22 0.66 0.04 -0.55 8.37 8.32 1ae1A1 LEU 185 HA -0.84 0.01 0.43 -0.75 4.35 3.19 1ae1A1 LEU 185 HB2 -0.22 0.19 0.11 -0.04 1.64 1.68 1ae1A1 LEU 185 HB3 -0.44 0.03 -0.08 -0.04 1.64 1.10 1ae1A1 LEU 185 HG -2.26 0.01 -0.02 -0.04 1.64 -0.67 1ae1A1 LEU 185 HD13 -0.51 -0.01 -0.02 -0.04 0.93 0.35 1ae1A1 LEU 185 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1ae1A1 ALA 186 H -0.11 0.41 -0.31 -0.55 8.40 7.84 1ae1A1 ALA 186 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1ae1A1 ALA 186 HB3 -0.02 0.05 0.19 -0.04 1.41 1.58 1ae1A1 CYS 187 H -0.08 0.35 -0.33 -0.55 8.50 7.89 1ae1A1 CYS 187 HA -0.01 0.05 0.33 -0.75 4.58 4.20 1ae1A1 CYS 187 HB2 -0.06 0.10 0.22 -0.04 2.97 3.20 1ae1A1 CYS 187 HB3 -0.02 -0.08 0.05 -0.04 2.97 2.88 1ae1A1 GLU 188 H -0.12 0.43 -0.12 -0.55 8.60 8.24 1ae1A1 GLU 188 HA 0.05 0.07 0.55 -0.75 4.29 4.21 1ae1A1 GLU 188 HB2 -0.30 0.08 0.17 -0.04 2.09 1.99 1ae1A1 GLU 188 HB3 0.10 -0.04 0.02 -0.04 1.99 2.02 1ae1A1 GLU 188 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1ae1A1 GLU 188 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 1ae1A1 TRP 189 H 0.13 0.62 -0.04 -0.55 7.97 8.14 1ae1A1 TRP 189 HA 0.07 0.07 0.40 -0.75 4.62 4.41 1ae1A1 TRP 189 HB2 0.04 0.18 0.00 -0.04 3.23 3.41 1ae1A1 TRP 189 HB3 0.12 -0.04 0.06 -0.04 3.23 3.33 1ae1A1 TRP 189 HD1 -0.10 0.01 -0.42 -0.04 7.22 6.67 1ae1A1 TRP 189 HE1 -0.43 -0.03 -0.05 -0.04 10.20 9.64 1ae1A1 TRP 189 HE3 0.07 0.03 -0.14 -0.04 7.59 7.51 1ae1A1 TRP 189 HZ2 -0.24 -0.04 -0.06 -0.04 7.44 7.06 1ae1A1 TRP 189 HZ3 0.05 -0.04 -0.05 -0.04 7.13 7.04 1ae1A1 TRP 189 HH2 -0.00 0.01 -0.32 -0.04 7.19 6.84 1ae1A1 ALA 190 H 0.15 0.25 -0.33 -0.55 8.40 7.92 1ae1A1 ALA 190 HA 0.10 0.21 0.37 -0.75 4.34 4.27 1ae1A1 ALA 190 HB3 0.05 0.07 0.10 -0.04 1.41 1.60 1ae1A1 LYS 191 H 0.11 0.18 -0.25 -0.55 8.42 7.91 1ae1A1 LYS 191 HA 0.05 0.10 0.58 -0.75 4.32 4.30 1ae1A1 LYS 191 HB2 0.05 -0.02 0.08 -0.04 1.87 1.93 1ae1A1 LYS 191 HB3 0.06 -0.01 0.08 -0.04 1.79 1.89 1ae1A1 LYS 191 HG2 0.13 0.03 0.00 -0.04 1.46 1.59 1ae1A1 LYS 191 HG3 0.09 -0.01 -0.22 -0.04 1.46 1.28 1ae1A1 LYS 191 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 1ae1A1 LYS 191 HD3 0.09 0.07 0.07 -0.04 1.68 1.87 1ae1A1 LYS 191 HE2 0.09 -0.04 -0.02 -0.04 2.99 2.98 1ae1A1 LYS 191 HE3 0.08 -0.08 0.02 -0.04 2.99 2.97 1ae1A1 ASP 192 H 0.12 0.33 -0.40 -0.55 8.40 7.90 1ae1A1 ASP 192 HA 0.01 0.14 0.74 -0.75 4.63 4.76 1ae1A1 ASP 192 HB2 0.08 0.09 0.05 -0.04 2.71 2.88 1ae1A1 ASP 192 HB3 -0.07 -0.01 0.15 -0.04 2.70 2.73 1ae1A1 ASN 193 H 0.04 0.18 -0.66 -0.55 8.53 7.55 1ae1A1 ASN 193 HA 0.03 0.09 0.26 -0.75 4.76 4.39 1ae1A1 ASN 193 HB2 -0.02 0.07 0.07 -0.04 2.88 2.95 1ae1A1 ASN 193 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1ae1A1 ASN 193 HD21 0.01 -0.07 0.00 -0.04 7.03 6.92 1ae1A1 ASN 193 HD22 0.01 0.01 0.03 -0.04 7.74 7.76 1ae1A1 ILE 194 H 0.11 0.35 -0.18 -0.55 8.25 7.98 1ae1A1 ILE 194 HA 0.04 0.23 0.43 -0.75 4.18 4.13 1ae1A1 ILE 194 HB 0.30 -0.07 -0.07 -0.04 1.89 2.01 1ae1A1 ILE 194 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 1ae1A1 ILE 194 HG13 0.00 0.19 -0.71 -0.04 1.21 0.66 1ae1A1 ILE 194 HG23 0.18 -0.04 -0.27 -0.04 0.93 0.75 1ae1A1 ILE 194 HD13 -0.17 -0.05 -0.10 -0.04 0.88 0.53 1ae1A1 ARG 195 H 0.03 0.57 0.00 -0.55 8.46 8.52 1ae1A1 ARG 195 HA 0.04 0.09 0.87 -0.75 4.34 4.58 1ae1A1 ARG 195 HB2 -0.02 0.12 0.15 -0.04 1.90 2.12 1ae1A1 ARG 195 HB3 -0.02 0.06 0.12 -0.04 1.80 1.91 1ae1A1 ARG 195 HG2 -0.01 -0.08 -0.07 -0.04 1.67 1.47 1ae1A1 ARG 195 HG3 0.02 -0.06 -0.32 -0.04 1.67 1.27 1ae1A1 ARG 195 HD2 -0.00 0.14 -0.10 -0.04 3.22 3.21 1ae1A1 ARG 195 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 1ae1A1 VAL 196 H 0.02 0.14 0.18 -0.55 8.24 8.03 1ae1A1 VAL 196 HA -0.02 0.48 0.88 -0.75 4.13 4.72 1ae1A1 VAL 196 HB 0.01 -0.00 0.12 -0.04 2.12 2.20 1ae1A1 VAL 196 HG13 0.07 -0.02 -0.41 -0.04 0.97 0.58 1ae1A1 VAL 196 HG23 0.11 0.01 -0.02 -0.04 0.95 1.00 1ae1A1 ASN 197 H -0.04 0.60 0.38 -0.55 8.53 8.92 1ae1A1 ASN 197 HA 0.00 0.17 0.69 -0.75 4.76 4.87 1ae1A1 ASN 197 HB2 -0.04 0.04 0.00 -0.04 2.88 2.84 1ae1A1 ASN 197 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 1ae1A1 ASN 197 HD21 -0.04 0.51 -0.08 -0.04 7.03 7.38 1ae1A1 ASN 197 HD22 -0.05 0.03 -0.22 -0.04 7.74 7.47 1ae1A1 SER 198 H -0.03 0.68 0.34 -0.55 8.46 8.90 1ae1A1 SER 198 HA 0.03 0.22 0.94 -0.75 4.49 4.93 1ae1A1 SER 198 HB2 -0.11 0.00 0.11 -0.04 3.95 3.91 1ae1A1 SER 198 HB3 -0.12 -0.07 -0.17 -0.04 3.93 3.54 1ae1A1 VAL 199 H -0.06 0.59 0.24 -0.55 8.24 8.47 1ae1A1 VAL 199 HA -0.16 0.24 0.88 -0.75 4.13 4.33 1ae1A1 VAL 199 HB -0.05 0.01 0.11 -0.04 2.12 2.14 1ae1A1 VAL 199 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.76 1ae1A1 VAL 199 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1ae1A1 ALA 200 H -0.34 0.80 0.15 -0.55 8.40 8.47 1ae1A1 ALA 200 HA -0.19 0.16 0.54 -0.75 4.34 4.10 1ae1A1 ALA 200 HB3 -0.94 -0.01 -0.21 -0.04 1.41 0.20 1ae1A1 PRO 201 HA 0.04 0.17 0.52 -0.51 4.44 4.65 1ae1A1 PRO 201 HB2 0.04 0.14 0.03 -0.04 2.28 2.45 1ae1A1 PRO 201 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 1ae1A1 PRO 201 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1ae1A1 PRO 201 HG3 0.00 0.00 -0.04 -0.04 2.03 1.95 1ae1A1 PRO 201 HD2 0.00 0.24 0.10 -0.04 3.68 3.98 1ae1A1 PRO 201 HD3 -0.05 0.35 -0.14 -0.04 3.65 3.77 1ae1A1 GLY 202 H 0.06 0.39 0.18 -0.55 8.43 8.51 1ae1A1 GLY 202 HA2 -0.07 0.07 0.75 -0.51 4.01 4.26 1ae1A1 GLY 202 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 1ae1A1 VAL 203 H -0.02 0.17 0.10 -0.55 8.24 7.95 1ae1A1 VAL 203 HA 0.05 0.05 0.47 -0.75 4.13 3.95 1ae1A1 VAL 203 HB 0.08 0.03 0.14 -0.04 2.12 2.33 1ae1A1 VAL 203 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 1ae1A1 VAL 203 HG23 0.16 0.02 0.03 -0.04 0.95 1.12 1ae1A1 ILE 204 H 0.05 0.22 0.22 -0.55 8.25 8.20 1ae1A1 ILE 204 HA 0.04 0.19 0.79 -0.75 4.18 4.45 1ae1A1 ILE 204 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1ae1A1 ILE 204 HG12 0.04 0.26 -0.30 -0.04 1.49 1.45 1ae1A1 ILE 204 HG13 0.04 -0.02 -0.09 -0.04 1.21 1.11 1ae1A1 ILE 204 HG23 0.04 -0.02 -0.39 -0.04 0.93 0.52 1ae1A1 ILE 204 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 1ae1A1 LEU 205 H 0.04 0.60 0.04 -0.55 8.37 8.50 1ae1A1 LEU 205 HA 0.03 0.12 0.33 -0.75 4.35 4.07 1ae1A1 LEU 205 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 1ae1A1 LEU 205 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 1ae1A1 LEU 205 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 1ae1A1 LEU 205 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1ae1A1 LEU 205 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1ae1A1 GLN 219 HA -0.11 -0.03 0.17 -0.75 4.36 3.64 1ae1A1 GLN 219 HB2 -0.18 0.03 0.05 -0.04 2.15 2.01 1ae1A1 GLN 219 HB3 -0.18 0.03 -0.08 -0.04 2.02 1.75 1ae1A1 GLN 219 HG2 -0.74 0.03 -0.02 -0.04 2.40 1.63 1ae1A1 GLN 219 HG3 -0.18 -0.02 0.02 -0.04 2.39 2.17 1ae1A1 GLN 219 HE21 0.07 0.01 -0.05 -0.04 6.97 6.96 1ae1A1 GLN 219 HE22 0.13 0.03 -0.05 -0.04 7.69 7.75 1ae1A1 LYS 220 H -0.08 0.25 0.10 -0.55 8.42 8.14 1ae1A1 LYS 220 HA -0.07 0.07 0.57 -0.75 4.32 4.13 1ae1A1 LYS 220 HB2 -0.05 0.04 0.19 -0.04 1.87 2.01 1ae1A1 LYS 220 HB3 -0.05 0.01 0.08 -0.04 1.79 1.80 1ae1A1 LYS 220 HG2 -0.04 -0.00 0.05 -0.04 1.46 1.43 1ae1A1 LYS 220 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 1ae1A1 LYS 220 HD2 -0.03 0.02 -0.11 -0.04 1.69 1.52 1ae1A1 LYS 220 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 1ae1A1 LYS 220 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1ae1A1 LYS 220 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1ae1A1 GLU 221 H -0.06 0.18 -0.03 -0.55 8.60 8.14 1ae1A1 GLU 221 HA -0.06 0.09 0.30 -0.75 4.29 3.87 1ae1A1 GLU 221 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1ae1A1 GLU 221 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.94 1ae1A1 GLU 221 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 1ae1A1 GLU 221 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1ae1A1 GLU 222 H -0.14 0.07 -0.46 -0.55 8.60 7.52 1ae1A1 GLU 222 HA -0.29 0.06 0.25 -0.75 4.29 3.57 1ae1A1 GLU 222 HB2 -0.16 0.01 0.08 -0.04 2.09 1.98 1ae1A1 GLU 222 HB3 -0.41 0.04 -0.11 -0.04 1.99 1.47 1ae1A1 GLU 222 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 1ae1A1 GLU 222 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1ae1A1 ILE 223 H -0.25 0.65 -0.04 -0.55 8.25 8.07 1ae1A1 ILE 223 HA -0.40 -0.01 0.50 -0.75 4.18 3.53 1ae1A1 ILE 223 HB -0.10 0.14 0.25 -0.04 1.89 2.13 1ae1A1 ILE 223 HG12 0.01 -0.04 0.15 -0.04 1.49 1.58 1ae1A1 ILE 223 HG13 0.06 -0.05 0.08 -0.04 1.21 1.26 1ae1A1 ILE 223 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1ae1A1 ILE 223 HD13 -0.05 -0.03 0.02 -0.04 0.88 0.78 1ae1A1 ASP 224 H -0.14 0.74 -0.16 -0.55 8.40 8.30 1ae1A1 ASP 224 HA -0.02 -0.00 0.30 -0.75 4.63 4.15 1ae1A1 ASP 224 HB2 -0.07 0.17 0.12 -0.04 2.71 2.89 1ae1A1 ASP 224 HB3 -0.03 -0.01 -0.04 -0.04 2.70 2.58 1ae1A1 ASN 225 H -0.18 0.34 -0.35 -0.55 8.53 7.78 1ae1A1 ASN 225 HA 0.03 0.04 0.32 -0.75 4.76 4.40 1ae1A1 ASN 225 HB2 -0.17 0.16 0.17 -0.04 2.88 3.01 1ae1A1 ASN 225 HB3 0.10 -0.02 0.00 -0.04 2.79 2.83 1ae1A1 ASN 225 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.84 1ae1A1 ASN 225 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1ae1A1 PHE 226 H -0.17 0.36 -0.15 -0.55 8.34 7.83 1ae1A1 PHE 226 HA 0.30 0.08 0.35 -0.75 4.62 4.60 1ae1A1 PHE 226 HB2 0.06 0.09 0.14 -0.04 3.15 3.40 1ae1A1 PHE 226 HB3 0.06 -0.10 0.08 -0.04 3.06 3.06 1ae1A1 PHE 226 HD2 0.10 -0.04 -0.06 -0.04 7.28 7.24 1ae1A1 PHE 226 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.36 1ae1A1 PHE 226 HZ 0.09 -0.02 -0.01 -0.04 7.32 7.33 1ae1A1 ILE 227 H 0.14 0.35 -0.43 -0.55 8.25 7.76 1ae1A1 ILE 227 HA 0.16 0.01 0.29 -0.75 4.18 3.89 1ae1A1 ILE 227 HB 0.06 0.13 0.08 -0.04 1.89 2.13 1ae1A1 ILE 227 HG12 0.08 -0.06 -0.19 -0.04 1.49 1.28 1ae1A1 ILE 227 HG13 0.11 -0.00 -0.07 -0.04 1.21 1.21 1ae1A1 ILE 227 HG23 0.06 -0.02 -0.37 -0.04 0.93 0.56 1ae1A1 ILE 227 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.70 1ae1A1 VAL 228 H 0.09 0.38 -0.04 -0.55 8.24 8.12 1ae1A1 VAL 228 HA 0.06 0.11 0.50 -0.75 4.13 4.04 1ae1A1 VAL 228 HB 0.05 -0.01 0.03 -0.04 2.12 2.15 1ae1A1 VAL 228 HG13 0.04 -0.02 0.03 -0.04 0.97 0.98 1ae1A1 VAL 228 HG23 0.06 0.12 0.09 -0.04 0.95 1.18 1ae1A1 LYS 229 H 0.18 0.14 -0.68 -0.55 8.42 7.50 1ae1A1 LYS 229 HA 0.04 0.10 0.50 -0.75 4.32 4.20 1ae1A1 LYS 229 HB2 0.29 0.03 0.09 -0.04 1.87 2.24 1ae1A1 LYS 229 HB3 -0.10 -0.06 -0.14 -0.04 1.79 1.45 1ae1A1 LYS 229 HG2 -0.11 -0.00 -0.03 -0.04 1.46 1.28 1ae1A1 LYS 229 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1ae1A1 LYS 229 HD2 0.24 0.34 -0.11 -0.04 1.69 2.12 1ae1A1 LYS 229 HD3 0.24 -0.11 -0.10 -0.04 1.68 1.67 1ae1A1 LYS 229 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.95 1ae1A1 LYS 229 HE3 0.07 0.04 -0.08 -0.04 2.99 2.98 1ae1A1 THR 230 H 0.20 0.26 -0.17 -0.55 8.28 8.01 1ae1A1 THR 230 HA 0.09 0.09 0.72 -0.75 4.39 4.54 1ae1A1 THR 230 HB 0.24 -0.06 0.16 -0.04 4.32 4.62 1ae1A1 THR 230 HG23 0.28 0.03 0.16 -0.04 1.22 1.65 1ae1A1 PRO 231 HA -0.07 0.08 0.40 -0.51 4.44 4.34 1ae1A1 PRO 231 HB2 -0.08 0.04 0.09 -0.04 2.28 2.29 1ae1A1 PRO 231 HB3 -0.18 -0.02 0.08 -0.04 2.02 1.86 1ae1A1 PRO 231 HG2 -0.11 -0.03 0.09 -0.04 2.03 1.94 1ae1A1 PRO 231 HG3 -0.19 0.01 0.05 -0.04 2.03 1.87 1ae1A1 PRO 231 HD2 -0.01 -0.16 -0.15 -0.04 3.68 3.32 1ae1A1 PRO 231 HD3 -0.06 0.52 0.15 -0.04 3.65 4.22 1ae1A1 MET 232 H 0.01 0.29 -0.16 -0.55 8.47 8.07 1ae1A1 MET 232 HA -0.01 0.09 0.48 -0.75 4.52 4.33 1ae1A1 MET 232 HB2 0.03 -0.02 0.11 -0.04 2.15 2.22 1ae1A1 MET 232 HB3 0.02 -0.02 0.08 -0.04 2.03 2.07 1ae1A1 MET 232 HG2 -0.01 0.04 -0.00 -0.04 2.63 2.62 1ae1A1 MET 232 HG3 0.01 0.07 0.10 -0.04 2.56 2.70 1ae1A1 MET 232 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 1ae1A1 GLY 233 H 0.04 0.50 -0.33 -0.55 8.43 8.09 1ae1A1 GLY 233 HA2 0.04 0.22 0.26 -0.51 4.01 4.01 1ae1A1 GLY 233 HA3 0.02 0.01 0.21 -0.51 4.01 3.75 1ae1A1 ARG 234 H 0.04 0.10 -0.36 -0.55 8.46 7.69 1ae1A1 ARG 234 HA 0.04 0.09 0.75 -0.75 4.34 4.47 1ae1A1 ARG 234 HB2 0.03 0.08 0.03 -0.04 1.90 2.00 1ae1A1 ARG 234 HB3 0.02 0.04 -0.08 -0.04 1.80 1.75 1ae1A1 ARG 234 HG2 0.02 0.36 -0.20 -0.04 1.67 1.82 1ae1A1 ARG 234 HG3 0.03 -0.14 -0.18 -0.04 1.67 1.34 1ae1A1 ARG 234 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1ae1A1 ARG 234 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1ae1A1 ALA 235 H 0.04 0.09 0.09 -0.55 8.40 8.08 1ae1A1 ALA 235 HA 0.06 0.13 0.74 -0.75 4.34 4.52 1ae1A1 ALA 235 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.36 1ae1A1 GLY 236 H 0.05 0.61 0.26 -0.55 8.43 8.80 1ae1A1 GLY 236 HA2 0.04 0.13 0.57 -0.51 4.01 4.24 1ae1A1 GLY 236 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 1ae1A1 LYS 237 H 0.03 0.13 0.16 -0.55 8.42 8.19 1ae1A1 LYS 237 HA 0.04 0.24 0.81 -0.75 4.32 4.65 1ae1A1 LYS 237 HB2 0.03 -0.09 0.07 -0.04 1.87 1.84 1ae1A1 LYS 237 HB3 0.04 0.02 0.11 -0.04 1.79 1.91 1ae1A1 LYS 237 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 1ae1A1 LYS 237 HG3 0.03 0.05 -0.00 -0.04 1.46 1.50 1ae1A1 LYS 237 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 1ae1A1 LYS 237 HD3 0.03 0.06 -0.07 -0.04 1.68 1.65 1ae1A1 LYS 237 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1ae1A1 LYS 237 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ae1A1 PRO 238 HA 0.05 0.07 0.46 -0.51 4.44 4.50 1ae1A1 PRO 238 HB2 0.09 0.05 0.02 -0.04 2.28 2.40 1ae1A1 PRO 238 HB3 0.09 0.03 -0.06 -0.04 2.02 2.03 1ae1A1 PRO 238 HG2 0.06 0.09 0.00 -0.04 2.03 2.15 1ae1A1 PRO 238 HG3 0.06 0.00 -0.08 -0.04 2.03 1.97 1ae1A1 PRO 238 HD2 0.05 0.13 0.19 -0.04 3.68 4.01 1ae1A1 PRO 238 HD3 0.04 0.25 0.13 -0.04 3.65 4.03 1ae1A1 GLN 239 H 0.05 0.18 -0.23 -0.55 8.47 7.92 1ae1A1 GLN 239 HA 0.04 0.07 0.40 -0.75 4.36 4.12 1ae1A1 GLN 239 HB2 0.04 0.09 0.06 -0.04 2.15 2.30 1ae1A1 GLN 239 HB3 0.05 0.07 0.03 -0.04 2.02 2.13 1ae1A1 GLN 239 HG2 0.04 -0.08 -0.06 -0.04 2.40 2.26 1ae1A1 GLN 239 HG3 0.04 0.10 -0.05 -0.04 2.39 2.45 1ae1A1 GLN 239 HE21 0.08 0.03 -0.02 -0.04 6.97 7.02 1ae1A1 GLN 239 HE22 0.06 0.07 -0.02 -0.04 7.69 7.76 1ae1A1 GLU 240 H 0.04 0.28 -0.42 -0.55 8.60 7.95 1ae1A1 GLU 240 HA 0.03 0.17 0.64 -0.75 4.29 4.38 1ae1A1 GLU 240 HB2 0.03 0.13 0.15 -0.04 2.09 2.36 1ae1A1 GLU 240 HB3 0.03 0.01 0.07 -0.04 1.99 2.05 1ae1A1 GLU 240 HG2 0.02 0.09 0.02 -0.04 2.34 2.43 1ae1A1 GLU 240 HG3 0.03 -0.07 -0.04 -0.04 2.34 2.22 1ae1A1 VAL 241 H 0.03 0.31 -0.26 -0.55 8.24 7.77 1ae1A1 VAL 241 HA 0.01 0.15 0.70 -0.75 4.13 4.24 1ae1A1 VAL 241 HB 0.03 0.13 0.16 -0.04 2.12 2.39 1ae1A1 VAL 241 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1ae1A1 VAL 241 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 1ae1A1 SER 242 H 0.02 0.32 0.05 -0.55 8.46 8.30 1ae1A1 SER 242 HA -0.01 0.07 0.30 -0.75 4.49 4.09 1ae1A1 SER 242 HB2 -0.02 0.06 -0.11 -0.04 3.95 3.85 1ae1A1 SER 242 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.76 1ae1A1 ALA 243 H 0.02 0.31 -0.34 -0.55 8.40 7.84 1ae1A1 ALA 243 HA 0.03 0.09 0.38 -0.75 4.34 4.08 1ae1A1 ALA 243 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 1ae1A1 LEU 244 H 0.01 0.19 -0.52 -0.55 8.37 7.52 1ae1A1 LEU 244 HA 0.08 0.07 0.22 -0.75 4.35 3.97 1ae1A1 LEU 244 HB2 0.02 -0.01 0.02 -0.04 1.64 1.64 1ae1A1 LEU 244 HB3 0.01 0.13 0.08 -0.04 1.64 1.81 1ae1A1 LEU 244 HG 0.02 0.03 -0.22 -0.04 1.64 1.43 1ae1A1 LEU 244 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.96 1ae1A1 LEU 244 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 1ae1A1 ILE 245 H -0.02 0.26 -0.20 -0.55 8.25 7.75 1ae1A1 ILE 245 HA -0.06 0.06 0.33 -0.75 4.18 3.76 1ae1A1 ILE 245 HB -0.05 -0.01 0.07 -0.04 1.89 1.87 1ae1A1 ILE 245 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.34 1ae1A1 ILE 245 HG13 -0.03 0.07 -0.04 -0.04 1.21 1.18 1ae1A1 ILE 245 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.61 1ae1A1 ILE 245 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.64 1ae1A1 ALA 246 H -0.09 0.55 -0.23 -0.55 8.40 8.09 1ae1A1 ALA 246 HA -0.22 0.06 0.37 -0.75 4.34 3.79 1ae1A1 ALA 246 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.22 1ae1A1 PHE 247 H -0.13 0.39 -0.16 -0.55 8.34 7.90 1ae1A1 PHE 247 HA -1.19 0.05 0.50 -0.75 4.62 3.22 1ae1A1 PHE 247 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 1ae1A1 PHE 247 HB3 -0.09 0.05 0.08 -0.04 3.06 3.05 1ae1A1 PHE 247 HD2 0.27 0.00 -0.09 -0.04 7.28 7.42 1ae1A1 PHE 247 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 1ae1A1 PHE 247 HZ 0.01 0.02 -0.16 -0.04 7.32 7.15 1ae1A1 LEU 248 H -0.11 0.46 -0.19 -0.55 8.37 7.98 1ae1A1 LEU 248 HA -0.35 0.03 0.45 -0.75 4.35 3.72 1ae1A1 LEU 248 HB2 -0.11 0.07 0.05 -0.04 1.64 1.61 1ae1A1 LEU 248 HB3 -0.11 0.00 -0.02 -0.04 1.64 1.47 1ae1A1 LEU 248 HG 0.07 0.09 0.02 -0.04 1.64 1.78 1ae1A1 LEU 248 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.65 1ae1A1 LEU 248 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1ae1A1 CYS 249 H -0.34 0.14 -0.74 -0.55 8.50 7.01 1ae1A1 CYS 249 HA -0.15 0.17 0.63 -0.75 4.58 4.48 1ae1A1 CYS 249 HB2 -0.18 0.06 -0.03 -0.04 2.97 2.78 1ae1A1 CYS 249 HB3 -0.09 -0.03 -0.05 -0.04 2.97 2.76 1ae1A1 PHE 250 H -0.45 0.20 -0.16 -0.55 8.34 7.38 1ae1A1 PHE 250 HA -0.15 0.11 0.43 -0.75 4.62 4.26 1ae1A1 PHE 250 HB2 -0.54 0.12 0.16 -0.04 3.15 2.86 1ae1A1 PHE 250 HB3 -0.38 -0.01 0.12 -0.04 3.06 2.76 1ae1A1 PHE 250 HD2 0.12 0.03 -0.10 -0.04 7.28 7.29 1ae1A1 PHE 250 HE2 0.31 -0.07 -0.15 -0.04 7.38 7.43 1ae1A1 PHE 250 HZ 0.18 -0.06 -0.12 -0.04 7.32 7.28 1ae1A1 PRO 251 HA -0.10 0.12 0.48 -0.51 4.44 4.43 1ae1A1 PRO 251 HB2 -0.15 -0.04 0.11 -0.04 2.28 2.16 1ae1A1 PRO 251 HB3 -0.09 0.00 0.14 -0.04 2.02 2.03 1ae1A1 PRO 251 HG2 -0.07 0.01 0.12 -0.04 2.03 2.04 1ae1A1 PRO 251 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 1ae1A1 PRO 251 HD2 -0.08 -0.03 0.15 -0.04 3.68 3.69 1ae1A1 PRO 251 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 1ae1A1 ALA 252 H -0.33 0.34 -0.22 -0.55 8.40 7.64 1ae1A1 ALA 252 HA -0.35 -0.01 0.39 -0.75 4.34 3.61 1ae1A1 ALA 252 HB3 -1.03 -0.00 0.05 -0.04 1.41 0.39 1ae1A1 ALA 253 H -0.36 0.59 -0.43 -0.55 8.40 7.66 1ae1A1 ALA 253 HA -0.18 -0.02 0.46 -0.75 4.34 3.84 1ae1A1 ALA 253 HB3 -0.66 0.05 0.08 -0.04 1.41 0.84 1ae1A1 SER 254 H -0.09 0.31 -0.48 -0.55 8.46 7.66 1ae1A1 SER 254 HA -0.04 0.14 -0.10 -0.75 4.49 3.73 1ae1A1 SER 254 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 1ae1A1 SER 254 HB3 -0.06 0.17 0.11 -0.04 3.93 4.11 1ae1A1 TYR 255 H 0.11 0.09 -0.18 -0.55 8.29 7.76 1ae1A1 TYR 255 HA -0.01 0.22 0.84 -0.75 4.56 4.86 1ae1A1 TYR 255 HB2 -0.01 -0.02 0.03 -0.04 3.06 3.02 1ae1A1 TYR 255 HB3 0.01 -0.02 0.02 -0.04 2.98 2.94 1ae1A1 TYR 255 HD2 0.01 0.05 0.04 -0.04 7.15 7.20 1ae1A1 TYR 255 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 1ae1A1 ILE 256 H 0.00 0.53 -0.19 -0.55 8.25 8.04 1ae1A1 ILE 256 HA -0.05 0.08 0.74 -0.75 4.18 4.20 1ae1A1 ILE 256 HB -0.03 0.24 0.20 -0.04 1.89 2.26 1ae1A1 ILE 256 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.38 1ae1A1 ILE 256 HG13 0.07 -0.11 -0.19 -0.04 1.21 0.94 1ae1A1 ILE 256 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 1ae1A1 ILE 256 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.94 1ae1A1 THR 257 H -0.10 0.29 0.15 -0.55 8.28 8.07 1ae1A1 THR 257 HA -0.03 0.13 0.45 -0.75 4.39 4.19 1ae1A1 THR 257 HB -0.03 0.14 -0.03 -0.04 4.32 4.36 1ae1A1 THR 257 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1ae1A1 GLY 258 H -0.01 0.76 0.38 -0.55 8.43 9.01 1ae1A1 GLY 258 HA2 -0.01 0.13 0.32 -0.51 4.01 3.93 1ae1A1 GLY 258 HA3 -0.03 0.05 0.40 -0.51 4.01 3.92 1ae1A1 GLN 259 H -0.02 0.07 -0.13 -0.55 8.47 7.85 1ae1A1 GLN 259 HA 0.00 0.17 0.73 -0.75 4.36 4.50 1ae1A1 GLN 259 HB2 -0.01 -0.01 -0.06 -0.04 2.15 2.03 1ae1A1 GLN 259 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.90 1ae1A1 GLN 259 HG2 -0.01 0.06 -0.26 -0.04 2.40 2.15 1ae1A1 GLN 259 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.27 1ae1A1 GLN 259 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 1ae1A1 GLN 259 HE22 -0.02 0.20 -0.21 -0.04 7.69 7.62 1ae1A1 ILE 260 H -0.01 0.25 0.13 -0.55 8.25 8.07 1ae1A1 ILE 260 HA -0.20 0.23 0.71 -0.75 4.18 4.16 1ae1A1 ILE 260 HB -0.15 0.00 0.12 -0.04 1.89 1.82 1ae1A1 ILE 260 HG12 -0.15 -0.06 -0.01 -0.04 1.49 1.23 1ae1A1 ILE 260 HG13 -0.10 0.09 -0.09 -0.04 1.21 1.07 1ae1A1 ILE 260 HG23 -0.99 -0.03 -0.23 -0.04 0.93 -0.35 1ae1A1 ILE 260 HD13 -0.00 0.05 -0.08 -0.04 0.88 0.81 1ae1A1 ILE 261 H -0.25 0.65 0.15 -0.55 8.25 8.25 1ae1A1 ILE 261 HA 0.03 0.17 0.92 -0.75 4.18 4.54 1ae1A1 ILE 261 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 1ae1A1 ILE 261 HG12 0.04 0.03 -0.10 -0.04 1.49 1.42 1ae1A1 ILE 261 HG13 -0.02 -0.12 -0.49 -0.04 1.21 0.54 1ae1A1 ILE 261 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 1ae1A1 ILE 261 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 1ae1A1 TRP 262 H 0.38 0.20 0.08 -0.55 7.97 8.09 1ae1A1 TRP 262 HA -0.01 0.27 0.80 -0.75 4.62 4.92 1ae1A1 TRP 262 HB2 -0.08 -0.00 0.13 -0.04 3.23 3.24 1ae1A1 TRP 262 HB3 -0.05 -0.14 -0.04 -0.04 3.23 2.96 1ae1A1 TRP 262 HD1 -0.05 -0.04 -0.17 -0.04 7.22 6.92 1ae1A1 TRP 262 HE1 0.06 0.13 -0.11 -0.04 10.20 10.25 1ae1A1 TRP 262 HE3 -0.05 -0.04 -0.01 -0.04 7.59 7.46 1ae1A1 TRP 262 HZ2 0.20 0.14 -0.17 -0.04 7.44 7.56 1ae1A1 TRP 262 HZ3 0.05 0.09 0.00 -0.04 7.13 7.23 1ae1A1 TRP 262 HH2 0.16 0.05 -0.02 -0.04 7.19 7.34 1ae1A1 ALA 263 H 0.03 0.34 -0.20 -0.55 8.40 8.02 1ae1A1 ALA 263 HA 0.07 0.16 0.73 -0.75 4.34 4.55 1ae1A1 ALA 263 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1ae1A1 ASP 264 H 0.10 0.16 -0.08 -0.55 8.40 8.03 1ae1A1 ASP 264 HA 0.08 0.14 0.92 -0.75 4.63 5.02 1ae1A1 ASP 264 HB2 0.14 0.03 0.16 -0.04 2.71 2.99 1ae1A1 ASP 264 HB3 0.21 0.16 -0.31 -0.04 2.70 2.71 1ae1A1 GLY 265 H 0.06 0.15 0.06 -0.55 8.43 8.15 1ae1A1 GLY 265 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 1ae1A1 GLY 265 HA3 0.06 0.15 0.33 -0.51 4.01 4.03 1ae1A1 GLY 266 H 0.06 -0.09 -0.48 -0.55 8.43 7.37 1ae1A1 GLY 266 HA2 -0.02 0.01 0.24 -0.51 4.01 3.74 1ae1A1 GLY 266 HA3 -0.03 0.25 0.66 -0.51 4.01 4.39 1ae1A1 PHE 267 H 0.17 0.37 -0.15 -0.55 8.34 8.18 1ae1A1 PHE 267 HA -0.03 0.25 0.31 -0.75 4.62 4.41 1ae1A1 PHE 267 HB2 0.01 0.10 0.20 -0.04 3.15 3.42 1ae1A1 PHE 267 HB3 -0.03 -0.19 0.18 -0.04 3.06 2.98 1ae1A1 PHE 267 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.12 1ae1A1 PHE 267 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 1ae1A1 PHE 267 HZ -0.18 0.01 -0.07 -0.04 7.32 7.03 1ae1A1 THR 268 H -0.03 -0.04 -0.12 -0.55 8.28 7.54 1ae1A1 THR 268 HA -0.24 0.16 0.18 -0.75 4.39 3.73 1ae1A1 THR 268 HB -1.95 0.09 0.03 -0.04 4.32 2.45 1ae1A1 THR 268 HG23 -0.86 -0.01 0.02 -0.04 1.22 0.32 1ae1A1 ALA 269 H -0.16 0.11 -0.38 -0.55 8.40 7.42 1ae1A1 ALA 269 HA -0.12 0.07 0.51 -0.75 4.34 4.04 1ae1A1 ALA 269 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1ae1A1 ASN 270 H -0.16 0.47 -0.31 -0.55 8.53 7.99 1ae1A1 ASN 270 HA 0.05 -0.04 0.55 -0.75 4.76 4.57 1ae1A1 ASN 270 HB2 -0.10 -0.07 0.04 -0.04 2.88 2.71 1ae1A1 ASN 270 HB3 -0.17 0.26 0.24 -0.04 2.79 3.07 1ae1A1 ASN 270 HD21 0.04 0.12 -0.06 -0.04 7.03 7.10 1ae1A1 ASN 270 HD22 -0.10 0.58 0.15 -0.04 7.74 8.33 1ae1A1 GLY 271 H 0.09 0.10 0.25 -0.55 8.43 8.32 1ae1A1 GLY 271 HA2 -0.02 0.15 0.50 -0.51 4.01 4.13 1ae1A1 GLY 271 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 1ae1A1 GLY 272 H 0.07 -0.12 0.07 -0.55 8.43 7.90 1ae1A1 GLY 272 HA2 -0.03 0.26 0.90 -0.51 4.01 4.63 1ae1A1 GLY 272 HA3 -0.10 -0.04 0.18 -0.51 4.01 3.54 1ae1A1 PHE 273 H 0.31 -0.10 -0.02 -0.55 8.34 7.98 1ae1A1 PHE 273 HA -0.02 0.18 0.63 -0.75 4.62 4.66 1ae1A1 PHE 273 HB2 -0.04 0.06 0.05 -0.04 3.15 3.19 1ae1A1 PHE 273 HB3 -0.02 0.08 0.06 -0.04 3.06 3.13 1ae1A1 PHE 273 HD2 -0.03 -0.06 0.04 -0.04 7.28 7.20 1ae1A1 PHE 273 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1ae1A1 PHE 273 HZ -0.01 0.00 0.00 -0.04 7.32 7.27