============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 12 1.000 75.607 39.391 95.360 -99.200 -91.000 PHE 22 1.000 76.127 46.139 99.576 -99.200 -91.000 PHE 57 1.000 72.101 35.760 96.563 -99.200 -91.000 PHE 60 1.000 72.472 38.412 91.450 -99.200 -91.000 PHE 64 1.000 69.887 37.283 87.417 -99.200 -91.000 PHE 81 1.000 56.338 23.330 71.119 -99.200 -91.000 PHE 84 1.000 49.546 23.620 67.284 -99.200 -91.000 TYR 96 0.840 51.714 21.535 61.828 -99.200 -91.000 PHE 108 1.000 58.008 33.619 67.066 -99.200 -91.000 PHE 117 1.000 62.547 26.962 63.963 -99.200 -91.000 PHE 127 1.000 60.768 22.137 67.415 -99.200 -91.000 TYR 129 0.840 56.277 17.960 71.148 -99.200 -91.000 PHE 132 1.000 62.357 25.105 71.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b7tY1 PRO 13 HA -0.00 -0.02 0.21 -0.51 4.44 4.12 1b7tY1 PRO 13 HB2 0.00 -0.39 0.03 -0.04 2.28 1.88 1b7tY1 PRO 13 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1b7tY1 PRO 13 HG2 -0.01 -0.03 -0.05 -0.04 2.03 1.90 1b7tY1 PRO 13 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 1b7tY1 PRO 13 HD2 -0.02 0.04 0.04 -0.04 3.68 3.70 1b7tY1 PRO 13 HD3 -0.01 0.06 0.04 -0.04 3.65 3.70 1b7tY1 GLN 14 H 0.00 -0.06 0.23 -0.55 8.47 8.10 1b7tY1 GLN 14 HA 0.00 0.31 1.01 -0.75 4.36 4.94 1b7tY1 GLN 14 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 1b7tY1 GLN 14 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 1b7tY1 GLN 14 HG2 -0.00 0.03 -0.42 -0.04 2.40 1.97 1b7tY1 GLN 14 HG3 0.00 0.03 -0.05 -0.04 2.39 2.33 1b7tY1 GLN 14 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1b7tY1 GLN 14 HE22 -0.01 0.16 0.02 -0.04 7.69 7.83 1b7tY1 LYS 15 H 0.01 0.00 0.25 -0.55 8.42 8.13 1b7tY1 LYS 15 HA 0.01 0.21 0.78 -0.75 4.32 4.57 1b7tY1 LYS 15 HB2 0.01 0.08 0.08 -0.04 1.87 1.99 1b7tY1 LYS 15 HB3 0.01 -0.02 0.13 -0.04 1.79 1.86 1b7tY1 LYS 15 HG2 0.01 0.06 0.00 -0.04 1.46 1.49 1b7tY1 LYS 15 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1b7tY1 LYS 15 HD2 0.01 -0.09 0.16 -0.04 1.69 1.73 1b7tY1 LYS 15 HD3 0.01 0.04 0.05 -0.04 1.68 1.73 1b7tY1 LYS 15 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1b7tY1 LYS 15 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1b7tY1 GLN 16 H 0.01 -0.08 -0.01 -0.55 8.47 7.85 1b7tY1 GLN 16 HA 0.02 0.20 0.50 -0.75 4.36 4.32 1b7tY1 ILE 17 H 0.02 -0.07 -0.53 -0.55 8.25 7.12 1b7tY1 ILE 17 HA 0.05 0.13 0.42 -0.75 4.18 4.03 1b7tY1 ILE 17 HB 0.03 0.09 0.01 -0.04 1.89 1.98 1b7tY1 ILE 17 HG12 -0.00 -0.22 -0.21 -0.04 1.49 1.01 1b7tY1 ILE 17 HG13 -0.00 0.33 -0.06 -0.04 1.21 1.44 1b7tY1 ILE 17 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 1b7tY1 ILE 17 HD13 -0.05 0.02 0.00 -0.04 0.88 0.80 1b7tY1 GLN 18 H 0.04 0.32 -0.18 -0.55 8.47 8.11 1b7tY1 GLN 18 HA 0.05 0.03 0.33 -0.75 4.36 4.01 1b7tY1 GLU 19 H 0.04 0.20 -0.68 -0.55 8.60 7.61 1b7tY1 GLU 19 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1b7tY1 MET 20 H 0.08 0.35 -0.08 -0.55 8.47 8.28 1b7tY1 MET 20 HA 0.13 0.01 0.34 -0.75 4.52 4.25 1b7tY1 MET 20 HB2 0.35 0.07 0.21 -0.04 2.15 2.74 1b7tY1 MET 20 HB3 0.37 -0.07 0.03 -0.04 2.03 2.33 1b7tY1 MET 20 HG2 0.03 0.56 0.31 -0.04 2.63 3.48 1b7tY1 MET 20 HG3 -0.01 -0.11 -0.00 -0.04 2.56 2.40 1b7tY1 MET 20 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1b7tY1 LYS 21 H 0.22 0.56 -0.25 -0.55 8.42 8.40 1b7tY1 LYS 21 HA -1.35 -0.01 0.40 -0.75 4.32 2.61 1b7tY1 GLU 22 H -0.05 0.42 0.04 -0.55 8.60 8.46 1b7tY1 GLU 22 HA -0.07 -0.03 0.35 -0.75 4.29 3.79 1b7tY1 ALA 23 H -0.00 0.55 -0.75 -0.55 8.40 7.65 1b7tY1 ALA 23 HA -0.01 0.00 0.45 -0.75 4.34 4.03 1b7tY1 ALA 23 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 1b7tY1 PHE 24 H 0.03 0.87 0.29 -0.55 8.34 8.97 1b7tY1 PHE 24 HA -0.49 -0.07 0.33 -0.75 4.62 3.63 1b7tY1 PHE 24 HB2 -0.58 0.04 0.15 -0.04 3.15 2.72 1b7tY1 PHE 24 HB3 -0.75 0.09 0.15 -0.04 3.06 2.52 1b7tY1 PHE 24 HD2 -1.05 0.04 -0.21 -0.04 7.28 6.02 1b7tY1 PHE 24 HE2 -0.20 -0.01 -0.32 -0.04 7.38 6.81 1b7tY1 PHE 24 HZ -0.23 0.24 -0.20 -0.04 7.32 7.09 1b7tY1 SER 25 H -0.09 0.53 -0.71 -0.55 8.46 7.64 1b7tY1 SER 25 HA -0.04 -0.04 0.40 -0.75 4.49 4.05 1b7tY1 SER 25 HB2 -0.06 -0.11 0.01 -0.04 3.95 3.75 1b7tY1 SER 25 HB3 -0.08 0.05 0.04 -0.04 3.93 3.90 1b7tY1 MET 26 H -0.07 0.45 0.09 -0.55 8.47 8.39 1b7tY1 MET 26 HA -0.06 0.01 0.37 -0.75 4.52 4.09 1b7tY1 ILE 27 H -0.16 0.52 -0.33 -0.55 8.25 7.73 1b7tY1 ILE 27 HA -0.10 0.06 0.46 -0.75 4.18 3.84 1b7tY1 ILE 27 HB -0.36 0.03 -0.01 -0.04 1.89 1.52 1b7tY1 ILE 27 HG12 -0.02 -0.05 -0.10 -0.04 1.49 1.28 1b7tY1 ILE 27 HG13 -0.04 0.02 -0.09 -0.04 1.21 1.05 1b7tY1 ILE 27 HG23 -0.18 -0.04 -0.21 -0.04 0.93 0.46 1b7tY1 ILE 27 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 1b7tY1 ASP 28 H -0.36 0.73 -0.12 -0.55 8.40 8.11 1b7tY1 ASP 28 HA -0.24 -0.10 0.47 -0.75 4.63 4.00 1b7tY1 ASP 28 HB2 -0.74 -0.02 0.01 -0.04 2.71 1.91 1b7tY1 ASP 28 HB3 -0.22 0.18 0.24 -0.04 2.70 2.86 1b7tY1 VAL 29 H -0.10 0.42 0.29 -0.55 8.24 8.30 1b7tY1 VAL 29 HA -0.05 0.20 0.38 -0.75 4.13 3.90 1b7tY1 VAL 29 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 1b7tY1 VAL 29 HG13 -0.04 0.05 0.08 -0.04 0.97 1.02 1b7tY1 VAL 29 HG23 -0.05 0.04 0.30 -0.04 0.95 1.20 1b7tY1 ASP 30 H -0.03 0.06 0.02 -0.55 8.40 7.91 1b7tY1 ASP 30 HA -0.01 0.13 0.35 -0.75 4.63 4.34 1b7tY1 ASP 30 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 1b7tY1 ASP 30 HB3 -0.01 0.00 0.11 -0.04 2.70 2.75 1b7tY1 ARG 31 H -0.03 0.61 -1.52 -0.55 8.46 6.97 1b7tY1 ARG 31 HA -0.01 0.15 0.26 -0.75 4.34 3.99 1b7tY1 ASP 32 H 0.04 -0.02 -0.58 -0.55 8.40 7.29 1b7tY1 ASP 32 HA 0.07 0.22 0.81 -0.75 4.63 4.98 1b7tY1 ASP 32 HB2 0.05 -0.02 0.14 -0.04 2.71 2.85 1b7tY1 ASP 32 HB3 0.03 0.19 0.07 -0.04 2.70 2.95 1b7tY1 GLY 33 H 0.11 0.16 -0.35 -0.55 8.43 7.80 1b7tY1 GLY 33 HA2 0.20 0.03 0.24 -0.51 4.01 3.97 1b7tY1 GLY 33 HA3 0.15 0.06 0.36 -0.51 4.01 4.07 1b7tY1 PHE 34 H 0.22 0.09 -0.39 -0.55 8.34 7.71 1b7tY1 PHE 34 HA 0.21 0.35 0.66 -0.75 4.62 5.09 1b7tY1 PHE 34 HB2 0.03 -0.00 -0.18 -0.04 3.15 2.96 1b7tY1 PHE 34 HB3 0.04 -0.06 -0.14 -0.04 3.06 2.85 1b7tY1 PHE 34 HD2 0.06 0.05 -0.25 -0.04 7.28 7.11 1b7tY1 PHE 34 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 1b7tY1 PHE 34 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 1b7tY1 VAL 35 H 0.12 0.30 0.18 -0.55 8.24 8.29 1b7tY1 VAL 35 HA -0.13 0.10 0.93 -0.75 4.13 4.27 1b7tY1 VAL 35 HB -0.05 0.03 0.15 -0.04 2.12 2.21 1b7tY1 VAL 35 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.67 1b7tY1 VAL 35 HG23 -0.76 0.02 -0.17 -0.04 0.95 -0.00 1b7tY1 SER 36 H -0.02 0.13 0.20 -0.55 8.46 8.22 1b7tY1 SER 36 HA 0.04 0.30 0.90 -0.75 4.49 4.97 1b7tY1 SER 36 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 1b7tY1 SER 36 HB3 0.02 0.14 -0.03 -0.04 3.93 4.02 1b7tY1 LYS 37 H 0.02 0.26 0.15 -0.55 8.42 8.29 1b7tY1 LYS 37 HA 0.01 0.13 0.34 -0.75 4.32 4.05 1b7tY1 LYS 37 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 1b7tY1 LYS 37 HB3 0.00 0.04 -0.06 -0.04 1.79 1.73 1b7tY1 LYS 37 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1b7tY1 LYS 37 HG3 0.02 0.09 -0.02 -0.04 1.46 1.51 1b7tY1 LYS 37 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 1b7tY1 LYS 37 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1b7tY1 LYS 37 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1b7tY1 LYS 37 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1b7tY1 GLU 38 H -0.00 0.03 -0.41 -0.55 8.60 7.67 1b7tY1 GLU 38 HA -0.01 0.12 0.51 -0.75 4.29 4.16 1b7tY1 GLU 38 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.02 1b7tY1 GLU 38 HB3 -0.01 0.07 0.02 -0.04 1.99 2.04 1b7tY1 GLU 38 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 1b7tY1 GLU 38 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 1b7tY1 ASP 39 H -0.02 0.20 -0.12 -0.55 8.40 7.92 1b7tY1 ASP 39 HA -0.04 0.02 0.57 -0.75 4.63 4.42 1b7tY1 ASP 39 HB2 -0.05 -0.16 0.39 -0.04 2.71 2.85 1b7tY1 ASP 39 HB3 -0.11 0.18 0.05 -0.04 2.70 2.78 1b7tY1 ILE 40 H -0.02 0.34 -0.09 -0.55 8.25 7.93 1b7tY1 ILE 40 HA -0.02 0.09 0.34 -0.75 4.18 3.84 1b7tY1 ILE 40 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 1b7tY1 ILE 40 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 1b7tY1 ILE 40 HG13 -0.01 -0.08 -0.06 -0.04 1.21 1.02 1b7tY1 ILE 40 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1b7tY1 ILE 40 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.73 1b7tY1 LYS 41 H -0.00 0.42 -0.03 -0.55 8.42 8.25 1b7tY1 LYS 41 HA -0.00 0.00 0.37 -0.75 4.32 3.94 1b7tY1 LYS 41 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1b7tY1 LYS 41 HB3 -0.00 0.01 0.20 -0.04 1.79 1.95 1b7tY1 LYS 41 HG2 -0.01 0.04 -0.22 -0.04 1.46 1.23 1b7tY1 LYS 41 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1b7tY1 LYS 41 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1b7tY1 LYS 41 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1b7tY1 LYS 41 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.97 1b7tY1 LYS 41 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.89 1b7tY1 ALA 42 H -0.01 0.39 -0.41 -0.55 8.40 7.82 1b7tY1 ALA 42 HA -0.01 -0.05 0.36 -0.75 4.34 3.88 1b7tY1 ALA 42 HB3 -0.02 0.07 0.23 -0.04 1.41 1.65 1b7tY1 ILE 43 H -0.03 0.46 0.12 -0.55 8.25 8.26 1b7tY1 ILE 43 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 1b7tY1 ILE 43 HB -0.04 0.10 0.23 -0.04 1.89 2.14 1b7tY1 ILE 43 HG12 -0.01 -0.04 -0.23 -0.04 1.49 1.17 1b7tY1 ILE 43 HG13 -0.02 -0.04 0.05 -0.04 1.21 1.16 1b7tY1 ILE 43 HG23 -0.03 0.03 0.10 -0.04 0.93 1.00 1b7tY1 ILE 43 HD13 -0.03 0.09 -0.17 -0.04 0.88 0.73 1b7tY1 SER 44 H -0.01 0.57 -0.18 -0.55 8.46 8.30 1b7tY1 SER 44 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 1b7tY1 SER 44 HB2 0.00 0.06 0.18 -0.04 3.95 4.15 1b7tY1 SER 44 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1b7tY1 GLU 45 H -0.00 0.42 -0.01 -0.55 8.60 8.46 1b7tY1 GLU 45 HA -0.00 0.05 0.24 -0.75 4.29 3.82 1b7tY1 GLN 46 H -0.01 0.31 -0.39 -0.55 8.47 7.84 1b7tY1 GLN 46 HA -0.01 -0.05 0.38 -0.75 4.36 3.94 1b7tY1 GLN 46 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.11 1b7tY1 GLN 46 HB3 -0.01 0.18 0.10 -0.04 2.02 2.25 1b7tY1 GLN 46 HG2 -0.01 0.01 0.18 -0.04 2.40 2.55 1b7tY1 GLN 46 HG3 -0.01 -0.08 0.07 -0.04 2.39 2.32 1b7tY1 GLN 46 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.89 1b7tY1 GLN 46 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1b7tY1 LEU 47 H -0.00 0.63 -0.57 -0.55 8.37 7.88 1b7tY1 LEU 47 HA -0.00 0.07 0.94 -0.75 4.35 4.60 1b7tY1 LEU 47 HB2 0.00 -0.08 0.27 -0.04 1.64 1.80 1b7tY1 LEU 47 HB3 0.00 -0.13 0.07 -0.04 1.64 1.55 1b7tY1 LEU 47 HG -0.00 0.17 -0.19 -0.04 1.64 1.57 1b7tY1 LEU 47 HD13 0.00 -0.05 -0.05 -0.04 0.93 0.79 1b7tY1 LEU 47 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1b7tY1 GLY 48 H 0.00 0.23 0.20 -0.55 8.43 8.32 1b7tY1 GLY 48 HA2 0.00 0.15 0.91 -0.51 4.01 4.56 1b7tY1 GLY 48 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 1b7tY1 ARG 49 H 0.00 0.04 0.11 -0.55 8.46 8.06 1b7tY1 ARG 49 HA 0.00 0.01 0.33 -0.75 4.34 3.93 1b7tY1 ALA 50 H 0.00 0.07 0.16 -0.55 8.40 8.09 1b7tY1 ALA 50 HA 0.01 0.22 0.85 -0.75 4.34 4.67 1b7tY1 ALA 50 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1b7tY1 PRO 51 HA 0.00 0.06 0.50 -0.51 4.44 4.49 1b7tY1 PRO 51 HB2 0.01 -0.03 -0.10 -0.04 2.28 2.12 1b7tY1 PRO 51 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 1b7tY1 PRO 51 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 1b7tY1 PRO 51 HG3 0.01 0.10 -0.00 -0.04 2.03 2.10 1b7tY1 PRO 51 HD2 0.01 0.07 0.12 -0.04 3.68 3.83 1b7tY1 PRO 51 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1b7tY1 ASP 52 H 0.00 0.09 0.17 -0.55 8.40 8.11 1b7tY1 ASP 52 HA 0.00 0.21 0.56 -0.75 4.63 4.65 1b7tY1 ASP 53 H 0.00 0.22 0.16 -0.55 8.40 8.24 1b7tY1 ASP 53 HA 0.00 0.10 0.35 -0.75 4.63 4.33 1b7tY1 LYS 54 H 0.00 0.10 -0.18 -0.55 8.42 7.79 1b7tY1 LYS 54 HA 0.01 0.06 0.38 -0.75 4.32 4.00 1b7tY1 GLU 55 H 0.00 0.18 -0.28 -0.55 8.60 7.96 1b7tY1 GLU 55 HA 0.01 0.08 0.40 -0.75 4.29 4.02 1b7tY1 GLU 55 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1b7tY1 GLU 55 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1b7tY1 GLU 55 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 1b7tY1 GLU 55 HG3 0.00 -0.02 0.02 -0.04 2.34 2.29 1b7tY1 LEU 56 H 0.01 0.49 -0.15 -0.55 8.37 8.17 1b7tY1 LEU 56 HA 0.02 0.05 0.36 -0.75 4.35 4.02 1b7tY1 LEU 56 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1b7tY1 LEU 56 HB3 0.01 -0.09 0.00 -0.04 1.64 1.53 1b7tY1 LEU 56 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1b7tY1 LEU 56 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1b7tY1 LEU 56 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1b7tY1 THR 57 H 0.01 0.68 -0.11 -0.55 8.28 8.31 1b7tY1 THR 57 HA 0.02 0.01 0.44 -0.75 4.39 4.10 1b7tY1 THR 57 HB 0.01 0.06 0.20 -0.04 4.32 4.55 1b7tY1 THR 57 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 1b7tY1 ALA 58 H 0.01 0.52 0.05 -0.55 8.40 8.44 1b7tY1 ALA 58 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1b7tY1 ALA 58 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1b7tY1 MET 59 H 0.02 0.22 -0.77 -0.55 8.47 7.39 1b7tY1 MET 59 HA 0.02 0.05 0.41 -0.75 4.52 4.24 1b7tY1 MET 59 HB2 0.02 0.35 0.13 -0.04 2.15 2.61 1b7tY1 MET 59 HB3 0.03 0.07 0.08 -0.04 2.03 2.17 1b7tY1 MET 59 HG2 0.06 -0.03 -0.09 -0.04 2.63 2.53 1b7tY1 MET 59 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 1b7tY1 MET 59 HE3 0.06 -0.00 -0.06 -0.04 2.10 2.06 1b7tY1 LEU 60 H 0.03 0.44 -0.22 -0.55 8.37 8.07 1b7tY1 LEU 60 HA 0.07 0.12 0.71 -0.75 4.35 4.49 1b7tY1 LEU 60 HB2 0.04 0.11 0.21 -0.04 1.64 1.96 1b7tY1 LEU 60 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 1b7tY1 LEU 60 HG 0.04 0.15 -0.03 -0.04 1.64 1.77 1b7tY1 LEU 60 HD13 0.03 -0.06 -0.01 -0.04 0.93 0.85 1b7tY1 LEU 60 HD23 0.06 0.00 -0.11 -0.04 0.89 0.81 1b7tY1 LYS 61 H 0.03 0.48 0.11 -0.55 8.42 8.49 1b7tY1 LYS 61 HA 0.03 0.07 0.28 -0.75 4.32 3.94 1b7tY1 LYS 61 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1b7tY1 LYS 61 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1b7tY1 LYS 61 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1b7tY1 LYS 61 HG3 0.02 0.12 -0.12 -0.04 1.46 1.45 1b7tY1 LYS 61 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.56 1b7tY1 LYS 61 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1b7tY1 LYS 61 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 1b7tY1 LYS 61 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1b7tY1 GLU 62 H 0.03 0.03 -1.36 -0.55 8.60 6.76 1b7tY1 GLU 62 HA 0.02 0.01 0.38 -0.75 4.29 3.94 1b7tY1 GLU 62 HB2 0.03 0.18 -0.11 -0.04 2.09 2.15 1b7tY1 GLU 62 HB3 0.01 -0.07 0.05 -0.04 1.99 1.95 1b7tY1 GLU 62 HG2 0.00 -0.08 -0.02 -0.04 2.34 2.20 1b7tY1 GLU 62 HG3 0.01 0.40 0.08 -0.04 2.34 2.79 1b7tY1 ALA 63 H 0.05 0.76 -0.34 -0.55 8.40 8.33 1b7tY1 ALA 63 HA 0.05 0.13 0.89 -0.75 4.34 4.65 1b7tY1 ALA 63 HB3 0.10 -0.01 0.02 -0.04 1.41 1.47 1b7tY1 PRO 64 HA 0.03 0.03 0.36 -0.51 4.44 4.36 1b7tY1 PRO 64 HB2 0.04 -0.10 0.12 -0.04 2.28 2.30 1b7tY1 PRO 64 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1b7tY1 PRO 64 HG2 0.03 -0.01 0.10 -0.04 2.03 2.10 1b7tY1 PRO 64 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1b7tY1 PRO 64 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 1b7tY1 PRO 64 HD3 0.03 0.22 -0.00 -0.04 3.65 3.86 1b7tY1 GLY 65 H 0.06 0.05 -0.09 -0.55 8.43 7.91 1b7tY1 GLY 65 HA2 0.06 0.20 0.94 -0.51 4.01 4.71 1b7tY1 GLY 65 HA3 0.07 -0.06 0.32 -0.51 4.01 3.83 1b7tY1 PRO 66 HA 0.22 0.02 0.38 -0.51 4.44 4.54 1b7tY1 PRO 66 HB2 0.52 -0.03 0.01 -0.04 2.28 2.74 1b7tY1 PRO 66 HB3 0.49 0.01 0.07 -0.04 2.02 2.56 1b7tY1 PRO 66 HG2 0.14 0.03 0.08 -0.04 2.03 2.24 1b7tY1 PRO 66 HG3 0.08 0.05 0.10 -0.04 2.03 2.22 1b7tY1 PRO 66 HD2 0.10 0.08 0.22 -0.04 3.68 4.04 1b7tY1 PRO 66 HD3 0.08 0.18 0.20 -0.04 3.65 4.06 1b7tY1 LEU 67 H 0.31 0.12 0.15 -0.55 8.37 8.40 1b7tY1 LEU 67 HA 0.15 0.23 1.01 -0.75 4.35 4.98 1b7tY1 LEU 67 HB2 0.16 0.13 0.27 -0.04 1.64 2.15 1b7tY1 LEU 67 HB3 0.15 -0.15 0.30 -0.04 1.64 1.89 1b7tY1 LEU 67 HG 0.20 0.07 -0.05 -0.04 1.64 1.82 1b7tY1 LEU 67 HD13 0.14 0.03 0.00 -0.04 0.93 1.06 1b7tY1 LEU 67 HD23 0.36 -0.01 -0.07 -0.04 0.89 1.13 1b7tY1 ASN 68 H -0.06 0.25 0.05 -0.55 8.53 8.22 1b7tY1 ASN 68 HA -0.57 0.43 0.61 -0.75 4.76 4.48 1b7tY1 ASN 68 HB2 -0.24 -0.05 0.16 -0.04 2.88 2.71 1b7tY1 ASN 68 HB3 -0.51 0.14 0.12 -0.04 2.79 2.49 1b7tY1 ASN 68 HD21 -0.00 0.05 0.04 -0.04 7.03 7.08 1b7tY1 ASN 68 HD22 -0.04 0.08 0.03 -0.04 7.74 7.77 1b7tY1 PHE 69 H -0.39 0.26 0.15 -0.55 8.34 7.80 1b7tY1 PHE 69 HA -1.14 0.12 0.32 -0.75 4.62 3.17 1b7tY1 PHE 69 HB2 -1.06 0.06 0.11 -0.04 3.15 2.22 1b7tY1 PHE 69 HB3 -0.42 0.01 0.03 -0.04 3.06 2.64 1b7tY1 PHE 69 HD2 -0.37 0.02 0.03 -0.04 7.28 6.92 1b7tY1 PHE 69 HE2 0.18 0.03 -0.12 -0.04 7.38 7.43 1b7tY1 PHE 69 HZ 0.01 -0.05 -0.11 -0.04 7.32 7.13 1b7tY1 THR 70 H -0.12 -0.07 -0.93 -0.55 8.28 6.61 1b7tY1 THR 70 HA -0.22 0.20 0.76 -0.75 4.39 4.38 1b7tY1 THR 70 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 1b7tY1 THR 70 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1b7tY1 MET 71 H 0.01 0.12 0.09 -0.55 8.47 8.15 1b7tY1 MET 71 HA 0.03 0.06 0.38 -0.75 4.52 4.23 1b7tY1 MET 71 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 1b7tY1 MET 71 HB3 0.11 0.05 0.18 -0.04 2.03 2.32 1b7tY1 MET 71 HG2 0.12 0.06 -0.02 -0.04 2.63 2.74 1b7tY1 MET 71 HG3 0.07 -0.06 0.21 -0.04 2.56 2.74 1b7tY1 MET 71 HE3 0.04 -0.00 0.07 -0.04 2.10 2.16 1b7tY1 PHE 72 H 0.20 0.10 -0.94 -0.55 8.34 7.14 1b7tY1 PHE 72 HA 0.18 0.12 0.38 -0.75 4.62 4.55 1b7tY1 PHE 72 HB2 0.37 0.13 -0.07 -0.04 3.15 3.54 1b7tY1 PHE 72 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.01 1b7tY1 PHE 72 HD2 0.35 0.01 -0.04 -0.04 7.28 7.55 1b7tY1 PHE 72 HE2 0.14 0.05 -0.03 -0.04 7.38 7.50 1b7tY1 PHE 72 HZ -0.19 0.01 -0.06 -0.04 7.32 7.04 1b7tY1 LEU 73 H -0.05 0.34 -0.05 -0.55 8.37 8.06 1b7tY1 LEU 73 HA -0.26 -0.01 0.32 -0.75 4.35 3.64 1b7tY1 LEU 73 HB2 -0.31 0.11 0.17 -0.04 1.64 1.57 1b7tY1 LEU 73 HB3 -0.22 -0.03 0.05 -0.04 1.64 1.40 1b7tY1 LEU 73 HG -0.99 0.12 0.14 -0.04 1.64 0.87 1b7tY1 LEU 73 HD13 -0.67 -0.02 0.03 -0.04 0.93 0.24 1b7tY1 LEU 73 HD23 -0.18 -0.03 0.02 -0.04 0.89 0.66 1b7tY1 SER 74 H -0.03 0.31 -0.82 -0.55 8.46 7.37 1b7tY1 SER 74 HA -0.03 0.02 0.43 -0.75 4.49 4.15 1b7tY1 SER 74 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 1b7tY1 SER 74 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 1b7tY1 ILE 75 H 0.04 0.52 0.06 -0.55 8.25 8.33 1b7tY1 ILE 75 HA -0.01 0.05 0.44 -0.75 4.18 3.90 1b7tY1 ILE 75 HB -0.02 -0.02 0.02 -0.04 1.89 1.83 1b7tY1 ILE 75 HG12 0.12 0.28 0.35 -0.04 1.49 2.21 1b7tY1 ILE 75 HG13 0.13 -0.07 0.04 -0.04 1.21 1.27 1b7tY1 ILE 75 HG23 0.04 0.02 0.09 -0.04 0.93 1.04 1b7tY1 ILE 75 HD13 0.15 -0.03 -0.03 -0.04 0.88 0.93 1b7tY1 PHE 76 H 0.10 0.47 -0.22 -0.55 8.34 8.14 1b7tY1 PHE 76 HA -0.13 0.07 0.43 -0.75 4.62 4.25 1b7tY1 PHE 76 HB2 -0.35 0.05 0.01 -0.04 3.15 2.82 1b7tY1 PHE 76 HB3 -0.19 -0.02 -0.10 -0.04 3.06 2.71 1b7tY1 PHE 76 HD2 -0.31 0.03 -0.04 -0.04 7.28 6.92 1b7tY1 PHE 76 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 1b7tY1 PHE 76 HZ 0.02 0.00 -0.05 -0.04 7.32 7.26 1b7tY1 SER 77 H 0.02 0.50 -0.21 -0.55 8.46 8.22 1b7tY1 SER 77 HA 0.01 -0.00 0.45 -0.75 4.49 4.19 1b7tY1 SER 77 HB2 -0.03 0.32 0.25 -0.04 3.95 4.46 1b7tY1 SER 77 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.78 1b7tY1 ASP 78 H -0.02 0.44 -0.28 -0.55 8.40 8.00 1b7tY1 ASP 78 HA -0.02 0.02 0.46 -0.75 4.63 4.34 1b7tY1 ASP 78 HB2 -0.03 0.09 0.11 -0.04 2.71 2.85 1b7tY1 ASP 78 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 1b7tY1 LYS 79 H -0.06 0.20 -0.83 -0.55 8.42 7.18 1b7tY1 LYS 79 HA -0.07 0.11 0.68 -0.75 4.32 4.28 1b7tY1 LYS 79 HB2 -0.19 0.14 0.16 -0.04 1.87 1.94 1b7tY1 LYS 79 HB3 -0.14 -0.05 0.22 -0.04 1.79 1.79 1b7tY1 LYS 79 HG2 -0.21 -0.05 0.01 -0.04 1.46 1.16 1b7tY1 LYS 79 HG3 -0.11 -0.02 -0.08 -0.04 1.46 1.21 1b7tY1 LYS 79 HD2 -0.08 0.04 0.10 -0.04 1.69 1.71 1b7tY1 LYS 79 HD3 -0.12 0.03 0.02 -0.04 1.68 1.56 1b7tY1 LYS 79 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 1b7tY1 LYS 79 HE3 -0.08 -0.02 -0.00 -0.04 2.99 2.85 1b7tY1 LEU 80 H -0.05 0.35 0.10 -0.55 8.37 8.23 1b7tY1 LEU 80 HA -0.02 0.06 0.29 -0.75 4.35 3.92 1b7tY1 LEU 80 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.67 1b7tY1 LEU 80 HB3 -0.00 -0.05 0.16 -0.04 1.64 1.70 1b7tY1 LEU 80 HG 0.02 0.20 0.10 -0.04 1.64 1.92 1b7tY1 LEU 80 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1b7tY1 LEU 80 HD23 -0.06 -0.05 0.04 -0.04 0.89 0.78 1b7tY1 SER 81 H -0.02 0.29 -1.28 -0.55 8.46 6.89 1b7tY1 SER 81 HA -0.01 0.01 0.85 -0.75 4.49 4.59 1b7tY1 SER 81 HB2 -0.01 -0.12 0.03 -0.04 3.95 3.80 1b7tY1 SER 81 HB3 -0.01 0.26 0.01 -0.04 3.93 4.14 1b7tY1 GLY 82 H -0.00 0.03 0.20 -0.55 8.43 8.11 1b7tY1 GLY 82 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1b7tY1 GLY 82 HA3 -0.00 0.23 0.86 -0.51 4.01 4.58 1b7tY1 THR 83 H 0.01 0.10 0.20 -0.55 8.28 8.03 1b7tY1 THR 83 HA 0.02 0.15 0.72 -0.75 4.39 4.52 1b7tY1 THR 83 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 1b7tY1 THR 83 HG23 0.00 0.03 -0.48 -0.04 1.22 0.74 1b7tY1 ASP 84 H 0.03 0.15 0.12 -0.55 8.40 8.15 1b7tY1 ASP 84 HA 0.02 0.20 0.89 -0.75 4.63 4.98 1b7tY1 ASP 84 HB2 0.05 0.05 -0.03 -0.04 2.71 2.74 1b7tY1 ASP 84 HB3 0.03 -0.08 0.13 -0.04 2.70 2.73 1b7tY1 SER 85 H 0.03 0.07 0.18 -0.55 8.46 8.20 1b7tY1 SER 85 HA 0.02 0.23 0.48 -0.75 4.49 4.47 1b7tY1 SER 85 HB2 0.03 -0.60 0.16 -0.04 3.95 3.50 1b7tY1 SER 85 HB3 0.02 0.09 0.23 -0.04 3.93 4.23 1b7tY1 GLU 86 H 0.02 0.21 0.23 -0.55 8.60 8.52 1b7tY1 GLU 86 HA 0.04 0.24 0.53 -0.75 4.29 4.34 1b7tY1 GLU 86 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1b7tY1 GLU 86 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1b7tY1 GLU 86 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.18 1b7tY1 GLU 86 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 1b7tY1 GLU 87 H 0.03 -0.04 -0.08 -0.55 8.60 7.97 1b7tY1 GLU 87 HA 0.04 0.20 0.61 -0.75 4.29 4.40 1b7tY1 GLU 87 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1b7tY1 GLU 87 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1b7tY1 GLU 87 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.26 1b7tY1 GLU 87 HG3 0.03 0.05 0.01 -0.04 2.34 2.38 1b7tY1 THR 88 H 0.04 -0.07 -0.13 -0.55 8.28 7.58 1b7tY1 THR 88 HA 0.05 0.12 0.35 -0.75 4.39 4.15 1b7tY1 THR 88 HB 0.04 -0.10 0.15 -0.04 4.32 4.38 1b7tY1 THR 88 HG23 0.04 0.04 -0.13 -0.04 1.22 1.14 1b7tY1 ILE 89 H 0.09 0.31 -0.47 -0.55 8.25 7.63 1b7tY1 ILE 89 HA 0.16 0.11 0.57 -0.75 4.18 4.27 1b7tY1 ILE 89 HB 0.13 0.19 0.10 -0.04 1.89 2.26 1b7tY1 ILE 89 HG12 0.21 0.01 -0.02 -0.04 1.49 1.65 1b7tY1 ILE 89 HG13 0.12 -0.08 -0.07 -0.04 1.21 1.14 1b7tY1 ILE 89 HG23 0.32 0.01 -0.19 -0.04 0.93 1.02 1b7tY1 ILE 89 HD13 0.10 0.04 -0.06 -0.04 0.88 0.92 1b7tY1 ARG 90 H 0.14 0.29 -0.30 -0.55 8.46 8.04 1b7tY1 ARG 90 HA 0.28 0.06 0.33 -0.75 4.34 4.26 1b7tY1 ARG 90 HB2 0.07 0.16 0.21 -0.04 1.90 2.30 1b7tY1 ARG 90 HB3 0.09 0.04 0.14 -0.04 1.80 2.03 1b7tY1 ARG 90 HG2 0.15 -0.03 -0.04 -0.04 1.67 1.71 1b7tY1 ARG 90 HG3 0.06 -0.06 0.07 -0.04 1.67 1.70 1b7tY1 ARG 90 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1b7tY1 ARG 90 HD3 -0.08 -0.07 0.03 -0.04 3.22 3.05 1b7tY1 ASN 91 H 0.14 0.22 -0.84 -0.55 8.53 7.51 1b7tY1 ASN 91 HA 0.13 0.07 0.69 -0.75 4.76 4.89 1b7tY1 ASN 91 HB2 0.07 0.11 0.04 -0.04 2.88 3.05 1b7tY1 ASN 91 HB3 0.04 -0.01 -0.05 -0.04 2.79 2.73 1b7tY1 ASN 91 HD21 0.04 -0.08 -0.09 -0.04 7.03 6.86 1b7tY1 ASN 91 HD22 0.04 -0.05 -0.10 -0.04 7.74 7.59 1b7tY1 ALA 92 H 0.12 0.37 -0.02 -0.55 8.40 8.32 1b7tY1 ALA 92 HA 0.01 0.04 0.34 -0.75 4.34 3.97 1b7tY1 ALA 92 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 1b7tY1 PHE 93 H 0.26 0.09 -1.11 -0.55 8.34 7.03 1b7tY1 PHE 93 HA 0.02 0.14 0.58 -0.75 4.62 4.61 1b7tY1 PHE 93 HB2 0.13 0.13 -0.03 -0.04 3.15 3.34 1b7tY1 PHE 93 HB3 -0.75 -0.10 -0.13 -0.04 3.06 2.04 1b7tY1 PHE 93 HD2 -0.12 0.06 -0.11 -0.04 7.28 7.07 1b7tY1 PHE 93 HE2 0.19 -0.01 -0.09 -0.04 7.38 7.43 1b7tY1 PHE 93 HZ 0.13 0.03 -0.09 -0.04 7.32 7.35 1b7tY1 ALA 94 H 0.16 0.44 0.04 -0.55 8.40 8.50 1b7tY1 ALA 94 HA -0.07 -0.08 0.41 -0.75 4.34 3.84 1b7tY1 ALA 94 HB3 0.16 0.03 0.18 -0.04 1.41 1.74 1b7tY1 MET 95 H -0.02 0.20 -1.27 -0.55 8.47 6.83 1b7tY1 MET 95 HA -0.16 0.06 0.40 -0.75 4.52 4.06 1b7tY1 MET 95 HB2 -0.18 0.15 -0.15 -0.04 2.15 1.93 1b7tY1 MET 95 HB3 -0.66 -0.02 -0.02 -0.04 2.03 1.29 1b7tY1 MET 95 HG2 -0.16 -0.04 0.00 -0.04 2.63 2.40 1b7tY1 MET 95 HG3 -0.09 0.03 -0.13 -0.04 2.56 2.34 1b7tY1 MET 95 HE3 -0.04 -0.02 -0.06 -0.04 2.10 1.94 1b7tY1 PHE 96 H 0.02 0.41 -0.36 -0.55 8.34 7.86 1b7tY1 PHE 96 HA 0.03 0.17 0.77 -0.75 4.62 4.83 1b7tY1 PHE 96 HB2 -0.22 0.06 0.03 -0.04 3.15 2.98 1b7tY1 PHE 96 HB3 -0.15 -0.10 0.17 -0.04 3.06 2.94 1b7tY1 PHE 96 HD2 -0.13 0.04 0.03 -0.04 7.28 7.18 1b7tY1 PHE 96 HE2 -0.14 0.07 0.01 -0.04 7.38 7.27 1b7tY1 PHE 96 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.10 1b7tY1 ASP 97 H 0.01 0.36 -0.37 -0.55 8.40 7.85 1b7tY1 ASP 97 HA 0.09 0.18 0.87 -0.75 4.63 5.01 1b7tY1 ASP 97 HB2 -0.10 0.04 -0.00 -0.04 2.71 2.61 1b7tY1 ASP 97 HB3 0.04 0.14 0.28 -0.04 2.70 3.11 1b7tY1 GLU 98 H 0.08 0.23 -0.41 -0.55 8.60 7.95 1b7tY1 GLU 98 HA 0.01 0.12 0.29 -0.75 4.29 3.96 1b7tY1 GLN 99 H 0.04 0.05 -0.13 -0.55 8.47 7.89 1b7tY1 GLN 99 HA 0.02 0.10 0.36 -0.75 4.36 4.09 1b7tY1 GLN 99 HB2 0.04 -0.08 -0.03 -0.04 2.15 2.04 1b7tY1 GLN 99 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 1b7tY1 GLN 99 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1b7tY1 GLN 99 HG3 0.02 0.02 0.00 -0.04 2.39 2.39 1b7tY1 GLN 99 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 1b7tY1 GLN 99 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1b7tY1 GLU 100 H 0.06 0.68 -0.46 -0.55 8.60 8.32 1b7tY1 GLU 100 HA 0.08 -0.04 0.39 -0.75 4.29 3.97 1b7tY1 THR 101 H 0.10 0.00 0.03 -0.55 8.28 7.86 1b7tY1 THR 101 HA 0.04 0.30 0.78 -0.75 4.39 4.75 1b7tY1 THR 101 HB 0.05 0.07 -0.06 -0.04 4.32 4.33 1b7tY1 THR 101 HG23 0.09 -0.03 -0.04 -0.04 1.22 1.19 1b7tY1 LYS 102 H 0.18 -0.01 0.04 -0.55 8.42 8.07 1b7tY1 LYS 102 HA 0.09 -0.01 0.30 -0.75 4.32 3.94 1b7tY1 LYS 102 HB2 -0.06 0.27 0.27 -0.04 1.87 2.31 1b7tY1 LYS 102 HB3 -0.22 -0.10 0.17 -0.04 1.79 1.60 1b7tY1 LYS 102 HG2 0.01 0.07 -0.59 -0.04 1.46 0.91 1b7tY1 LYS 102 HG3 -0.04 0.02 -0.10 -0.04 1.46 1.30 1b7tY1 LYS 102 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 1b7tY1 LYS 102 HD3 0.12 -0.09 -0.02 -0.04 1.68 1.65 1b7tY1 LYS 102 HE2 0.03 0.13 -0.12 -0.04 2.99 2.98 1b7tY1 LYS 102 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1b7tY1 LYS 103 H 0.39 0.20 0.01 -0.55 8.42 8.47 1b7tY1 LYS 103 HA 0.09 -0.04 0.30 -0.75 4.32 3.92 1b7tY1 LYS 103 HB2 0.06 0.06 -0.51 -0.04 1.87 1.44 1b7tY1 LYS 103 HB3 0.07 -0.05 -0.30 -0.04 1.79 1.47 1b7tY1 LYS 103 HG2 0.03 -0.03 -0.22 -0.04 1.46 1.20 1b7tY1 LYS 103 HG3 -0.04 -0.13 0.05 -0.04 1.46 1.31 1b7tY1 LYS 103 HD2 -0.04 0.36 0.07 -0.04 1.69 2.04 1b7tY1 LYS 103 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1b7tY1 LYS 103 HE2 -0.02 -0.01 0.07 -0.04 2.99 2.98 1b7tY1 LYS 103 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1b7tY1 LEU 104 H 0.02 0.46 0.07 -0.55 8.37 8.38 1b7tY1 LEU 104 HA 0.12 0.21 0.89 -0.75 4.35 4.82 1b7tY1 LEU 104 HB2 0.04 0.09 0.08 -0.04 1.64 1.80 1b7tY1 LEU 104 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.64 1b7tY1 LEU 104 HG -0.21 -0.04 -0.15 -0.04 1.64 1.21 1b7tY1 LEU 104 HD13 -0.15 0.04 -0.05 -0.04 0.93 0.72 1b7tY1 LEU 104 HD23 -0.04 0.03 -0.36 -0.04 0.89 0.48 1b7tY1 ASN 105 H 0.21 0.22 0.14 -0.55 8.53 8.56 1b7tY1 ASN 105 HA 0.12 0.14 0.63 -0.75 4.76 4.89 1b7tY1 ASN 105 HB2 0.10 0.07 0.12 -0.04 2.88 3.13 1b7tY1 ASN 105 HB3 0.13 -0.08 0.17 -0.04 2.79 2.97 1b7tY1 ASN 105 HD21 0.03 0.05 -0.01 -0.04 7.03 7.06 1b7tY1 ASN 105 HD22 0.04 0.03 0.00 -0.04 7.74 7.76 1b7tY1 ILE 106 H 0.12 0.62 0.44 -0.55 8.25 8.88 1b7tY1 ILE 106 HA 0.13 -0.00 0.33 -0.75 4.18 3.87 1b7tY1 ILE 106 HB 0.08 0.04 0.09 -0.04 1.89 2.05 1b7tY1 ILE 106 HG12 -0.08 0.04 -0.07 -0.04 1.49 1.34 1b7tY1 ILE 106 HG13 -0.14 -0.00 -0.36 -0.04 1.21 0.66 1b7tY1 ILE 106 HG23 0.02 0.04 0.13 -0.04 0.93 1.08 1b7tY1 ILE 106 HD13 -0.23 -0.01 -0.00 -0.04 0.88 0.60 1b7tY1 GLU 107 H 0.04 0.11 -0.22 -0.55 8.60 7.98 1b7tY1 GLU 107 HA -0.04 0.11 0.42 -0.75 4.29 4.02 1b7tY1 GLU 107 HB2 0.01 -0.05 0.08 -0.04 2.09 2.10 1b7tY1 GLU 107 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 1b7tY1 GLU 107 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1b7tY1 GLU 107 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 1b7tY1 TYR 108 H 0.17 0.28 -0.15 -0.55 8.29 8.04 1b7tY1 TYR 108 HA -0.03 0.07 0.40 -0.75 4.56 4.25 1b7tY1 TYR 108 HB2 0.01 -0.07 0.17 -0.04 3.06 3.13 1b7tY1 TYR 108 HB3 0.02 0.03 0.23 -0.04 2.98 3.22 1b7tY1 TYR 108 HD2 -0.01 -0.07 0.08 -0.04 7.15 7.11 1b7tY1 TYR 108 HE2 0.05 0.10 0.06 -0.04 6.85 7.03 1b7tY1 ILE 109 H 0.07 0.27 -0.09 -0.55 8.25 7.95 1b7tY1 ILE 109 HA -0.31 0.05 0.33 -0.75 4.18 3.50 1b7tY1 ILE 109 HB 0.18 -0.03 -0.00 -0.04 1.89 1.99 1b7tY1 ILE 109 HG12 0.22 0.02 -0.11 -0.04 1.49 1.59 1b7tY1 ILE 109 HG13 0.11 0.02 -0.35 -0.04 1.21 0.96 1b7tY1 ILE 109 HG23 0.18 0.00 -0.04 -0.04 0.93 1.03 1b7tY1 ILE 109 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.79 1b7tY1 LYS 110 H -0.06 0.45 -0.21 -0.55 8.42 8.05 1b7tY1 LYS 110 HA -0.04 -0.01 0.30 -0.75 4.32 3.82 1b7tY1 LYS 110 HB2 -0.15 0.10 0.09 -0.04 1.87 1.87 1b7tY1 LYS 110 HB3 -0.22 -0.04 -0.02 -0.04 1.79 1.47 1b7tY1 LYS 110 HG2 -1.17 -0.08 0.03 -0.04 1.46 0.20 1b7tY1 LYS 110 HG3 -0.41 0.28 0.06 -0.04 1.46 1.36 1b7tY1 LYS 110 HD2 -0.32 -0.02 -0.04 -0.04 1.69 1.27 1b7tY1 LYS 110 HD3 -0.73 -0.00 -0.02 -0.04 1.68 0.89 1b7tY1 LYS 110 HE2 -0.77 -0.02 -0.04 -0.04 2.99 2.12 1b7tY1 LYS 110 HE3 -0.31 -0.05 -0.08 -0.04 2.99 2.51 1b7tY1 ASP 111 H -0.02 0.37 -0.45 -0.55 8.40 7.75 1b7tY1 ASP 111 HA -0.03 -0.04 0.40 -0.75 4.63 4.21 1b7tY1 ASP 111 HB2 0.03 0.13 0.18 -0.04 2.71 3.01 1b7tY1 ASP 111 HB3 0.09 0.13 0.21 -0.04 2.70 3.09 1b7tY1 LEU 112 H -0.12 0.53 -0.01 -0.55 8.37 8.22 1b7tY1 LEU 112 HA -0.13 -0.01 0.34 -0.75 4.35 3.79 1b7tY1 LEU 112 HB2 -0.38 0.08 0.22 -0.04 1.64 1.51 1b7tY1 LEU 112 HB3 -0.43 -0.00 -0.03 -0.04 1.64 1.13 1b7tY1 LEU 112 HG -0.28 0.02 -0.01 -0.04 1.64 1.33 1b7tY1 LEU 112 HD13 -1.27 -0.04 -0.09 -0.04 0.93 -0.51 1b7tY1 LEU 112 HD23 -0.29 -0.00 -0.02 -0.04 0.89 0.53 1b7tY1 LEU 113 H -0.22 0.47 -0.02 -0.55 8.37 8.06 1b7tY1 LEU 113 HA -0.48 0.07 0.34 -0.75 4.35 3.53 1b7tY1 LEU 113 HB2 -0.11 0.02 0.03 -0.04 1.64 1.54 1b7tY1 LEU 113 HB3 -0.83 -0.04 -0.01 -0.04 1.64 0.73 1b7tY1 LEU 113 HG -0.23 0.07 0.06 -0.04 1.64 1.50 1b7tY1 LEU 113 HD13 0.09 -0.03 -0.16 -0.04 0.93 0.79 1b7tY1 LEU 113 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.46 1b7tY1 GLU 114 H -0.07 0.54 -0.20 -0.55 8.60 8.32 1b7tY1 GLU 114 HA 0.06 -0.10 0.34 -0.75 4.29 3.84 1b7tY1 GLU 114 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 1b7tY1 GLU 114 HB3 -0.02 0.07 0.16 -0.04 1.99 2.15 1b7tY1 GLU 114 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.15 1b7tY1 GLU 114 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 1b7tY1 ASN 115 H -0.04 0.54 -0.07 -0.55 8.53 8.42 1b7tY1 ASN 115 HA -0.00 0.18 0.92 -0.75 4.76 5.10 1b7tY1 ASN 115 HB2 -0.01 -0.04 0.23 -0.04 2.88 3.03 1b7tY1 ASN 115 HB3 0.00 -0.01 0.07 -0.04 2.79 2.81 1b7tY1 ASN 115 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.89 1b7tY1 ASN 115 HD22 0.00 0.00 -0.09 -0.04 7.74 7.61 1b7tY1 MET 116 H -0.07 0.41 -0.17 -0.55 8.47 8.09 1b7tY1 MET 116 HA -0.02 0.07 0.85 -0.75 4.52 4.66 1b7tY1 MET 116 HB2 -0.08 0.36 0.17 -0.04 2.15 2.56 1b7tY1 MET 116 HB3 -0.05 -0.10 -0.04 -0.04 2.03 1.80 1b7tY1 MET 116 HG2 -0.01 -0.04 0.08 -0.04 2.63 2.62 1b7tY1 MET 116 HG3 -0.02 0.07 -0.36 -0.04 2.56 2.21 1b7tY1 MET 116 HE3 0.02 0.02 -0.22 -0.04 2.10 1.89 1b7tY1 GLY 117 H -0.02 0.15 0.10 -0.55 8.43 8.12 1b7tY1 GLY 117 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1b7tY1 GLY 117 HA3 -0.04 0.10 0.61 -0.51 4.01 4.17 1b7tY1 ASP 118 H -0.03 0.23 0.06 -0.55 8.40 8.11 1b7tY1 ASP 118 HA 0.02 0.10 0.72 -0.75 4.63 4.72 1b7tY1 ASP 118 HB2 0.04 -0.01 0.18 -0.04 2.71 2.87 1b7tY1 ASP 118 HB3 0.07 0.05 0.10 -0.04 2.70 2.88 1b7tY1 ASN 119 H 0.02 0.14 -0.34 -0.55 8.53 7.80 1b7tY1 ASN 119 HA -0.00 0.09 0.15 -0.75 4.76 4.25 1b7tY1 ASN 119 HB2 0.05 -0.08 0.04 -0.04 2.88 2.85 1b7tY1 ASN 119 HB3 0.04 0.29 0.17 -0.04 2.79 3.25 1b7tY1 ASN 119 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1b7tY1 ASN 119 HD22 0.02 -0.05 0.02 -0.04 7.74 7.70 1b7tY1 PHE 120 H 0.13 0.42 0.28 -0.55 8.34 8.62 1b7tY1 PHE 120 HA 0.00 0.09 0.61 -0.75 4.62 4.56 1b7tY1 PHE 120 HB2 0.02 0.08 -0.13 -0.04 3.15 3.07 1b7tY1 PHE 120 HB3 0.02 -0.18 0.11 -0.04 3.06 2.98 1b7tY1 PHE 120 HD2 0.02 0.07 -0.13 -0.04 7.28 7.20 1b7tY1 PHE 120 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1b7tY1 PHE 120 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1b7tY1 ASN 121 H 0.07 0.07 0.22 -0.55 8.53 8.34 1b7tY1 ASN 121 HA 0.06 0.30 0.83 -0.75 4.76 5.20 1b7tY1 ASN 121 HB2 0.02 0.11 0.12 -0.04 2.88 3.08 1b7tY1 ASN 121 HB3 0.00 0.12 -0.04 -0.04 2.79 2.83 1b7tY1 ASN 121 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.06 1b7tY1 ASN 121 HD22 0.01 0.16 0.12 -0.04 7.74 7.98 1b7tY1 LYS 122 H 0.03 0.24 0.16 -0.55 8.42 8.29 1b7tY1 LYS 122 HA 0.05 0.14 0.40 -0.75 4.32 4.15 1b7tY1 ASP 123 H 0.00 0.12 -0.11 -0.55 8.40 7.86 1b7tY1 ASP 123 HA 0.00 0.11 0.46 -0.75 4.63 4.45 1b7tY1 ASP 123 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 1b7tY1 ASP 123 HB3 -0.02 0.09 0.01 -0.04 2.70 2.73 1b7tY1 GLU 124 H -0.06 0.04 -0.15 -0.55 8.60 7.88 1b7tY1 GLU 124 HA -0.20 0.09 0.37 -0.75 4.29 3.81 1b7tY1 GLU 124 HB2 -0.19 -0.29 0.24 -0.04 2.09 1.80 1b7tY1 GLU 124 HB3 -0.84 0.11 0.03 -0.04 1.99 1.25 1b7tY1 GLU 124 HG2 -0.61 0.09 0.06 -0.04 2.34 1.83 1b7tY1 GLU 124 HG3 -0.24 -0.03 0.05 -0.04 2.34 2.08 1b7tY1 MET 125 H 0.05 0.53 -0.37 -0.55 8.47 8.13 1b7tY1 MET 125 HA 0.31 0.01 0.36 -0.75 4.52 4.45 1b7tY1 MET 125 HB2 0.10 0.06 0.26 -0.04 2.15 2.52 1b7tY1 MET 125 HB3 0.15 -0.05 -0.03 -0.04 2.03 2.06 1b7tY1 MET 125 HG2 0.20 0.19 -0.15 -0.04 2.63 2.83 1b7tY1 MET 125 HG3 0.12 -0.05 -0.16 -0.04 2.56 2.42 1b7tY1 MET 125 HE3 0.31 -0.02 0.02 -0.04 2.10 2.37 1b7tY1 ARG 126 H 0.06 0.56 0.08 -0.55 8.46 8.61 1b7tY1 ARG 126 HA 0.12 0.05 0.53 -0.75 4.34 4.28 1b7tY1 ARG 126 HB2 0.04 -0.03 0.08 -0.04 1.90 1.96 1b7tY1 ARG 126 HB3 0.03 -0.02 0.21 -0.04 1.80 1.98 1b7tY1 ARG 126 HG2 0.03 0.04 -0.40 -0.04 1.67 1.29 1b7tY1 ARG 126 HG3 0.05 -0.02 -0.04 -0.04 1.67 1.61 1b7tY1 ARG 126 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1b7tY1 ARG 126 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 1b7tY1 MET 127 H 0.01 0.90 0.09 -0.55 8.47 8.92 1b7tY1 MET 127 HA 0.00 0.00 0.37 -0.75 4.52 4.15 1b7tY1 THR 128 H 0.00 0.43 -0.38 -0.55 8.28 7.79 1b7tY1 THR 128 HA -0.03 0.06 0.41 -0.75 4.39 4.07 1b7tY1 THR 128 HB -0.23 0.05 0.06 -0.04 4.32 4.15 1b7tY1 THR 128 HG23 -0.17 -0.04 -0.06 -0.04 1.22 0.92 1b7tY1 PHE 129 H 0.13 0.47 -0.09 -0.55 8.34 8.30 1b7tY1 PHE 129 HA -0.03 0.03 0.80 -0.75 4.62 4.66 1b7tY1 PHE 129 HB2 -0.03 0.14 0.14 -0.04 3.15 3.36 1b7tY1 PHE 129 HB3 -0.05 -0.04 0.09 -0.04 3.06 3.02 1b7tY1 PHE 129 HD2 -0.13 0.22 0.07 -0.04 7.28 7.39 1b7tY1 PHE 129 HE2 -0.38 -0.05 -0.05 -0.04 7.38 6.86 1b7tY1 PHE 129 HZ -0.27 -0.07 -0.16 -0.04 7.32 6.78 1b7tY1 LYS 130 H 0.07 0.45 -0.30 -0.55 8.42 8.08 1b7tY1 LYS 130 HA 0.07 -0.01 0.38 -0.75 4.32 4.00 1b7tY1 LYS 130 HB2 0.04 0.19 0.13 -0.04 1.87 2.18 1b7tY1 LYS 130 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1b7tY1 LYS 130 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1b7tY1 LYS 130 HG3 0.05 -0.03 0.01 -0.04 1.46 1.44 1b7tY1 LYS 130 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.47 1b7tY1 LYS 130 HD3 0.02 0.04 -0.05 -0.04 1.68 1.64 1b7tY1 LYS 130 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1b7tY1 LYS 130 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1b7tY1 GLU 131 H 0.04 0.10 -0.46 -0.55 8.60 7.74 1b7tY1 GLU 131 HA 0.05 0.14 0.76 -0.75 4.29 4.48 1b7tY1 ALA 132 H 0.07 0.17 0.03 -0.55 8.40 8.12 1b7tY1 ALA 132 HA 0.33 0.01 0.31 -0.75 4.34 4.23 1b7tY1 ALA 132 HB3 -0.16 0.03 0.06 -0.04 1.41 1.30 1b7tY1 PRO 133 HA 0.13 0.23 0.65 -0.51 4.44 4.94 1b7tY1 PRO 133 HB2 0.12 -0.07 0.23 -0.04 2.28 2.52 1b7tY1 PRO 133 HB3 0.12 0.10 0.07 -0.04 2.02 2.27 1b7tY1 PRO 133 HG2 0.25 0.06 0.10 -0.04 2.03 2.41 1b7tY1 PRO 133 HG3 0.25 0.04 -0.07 -0.04 2.03 2.20 1b7tY1 PRO 133 HD2 0.52 0.02 0.01 -0.04 3.68 4.19 1b7tY1 PRO 133 HD3 0.53 0.14 0.10 -0.04 3.65 4.38 1b7tY1 VAL 134 H 0.13 0.44 -0.08 -0.55 8.24 8.18 1b7tY1 VAL 134 HA 0.18 0.19 0.88 -0.75 4.13 4.62 1b7tY1 VAL 134 HB 0.09 0.02 0.02 -0.04 2.12 2.20 1b7tY1 VAL 134 HG13 0.14 -0.07 -0.40 -0.04 0.97 0.60 1b7tY1 VAL 134 HG23 0.14 0.05 -0.18 -0.04 0.95 0.92 1b7tY1 GLU 135 H 0.08 0.41 0.10 -0.55 8.60 8.65 1b7tY1 GLU 135 HA 0.05 0.08 0.78 -0.75 4.29 4.44 1b7tY1 GLU 135 HB2 0.05 0.10 -0.20 -0.04 2.09 2.00 1b7tY1 GLU 135 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1b7tY1 GLU 135 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 1b7tY1 GLU 135 HG3 0.03 -0.02 -0.20 -0.04 2.34 2.10 1b7tY1 GLY 136 H 0.04 0.06 0.14 -0.55 8.43 8.12 1b7tY1 GLY 136 HA2 0.03 0.08 0.32 -0.51 4.01 3.92 1b7tY1 GLY 136 HA3 0.03 0.25 0.90 -0.51 4.01 4.68 1b7tY1 GLY 137 H 0.04 0.00 0.01 -0.55 8.43 7.94 1b7tY1 GLY 137 HA2 0.04 0.04 0.34 -0.51 4.01 3.91 1b7tY1 GLY 137 HA3 0.04 0.21 0.63 -0.51 4.01 4.38 1b7tY1 LYS 138 H 0.06 0.22 -0.82 -0.55 8.42 7.34 1b7tY1 LYS 138 HA 0.11 0.08 0.81 -0.75 4.32 4.57 1b7tY1 LYS 138 HB2 0.06 0.01 -0.18 -0.04 1.87 1.72 1b7tY1 LYS 138 HB3 0.07 -0.02 -0.21 -0.04 1.79 1.60 1b7tY1 LYS 138 HG2 0.04 0.04 -0.08 -0.04 1.46 1.42 1b7tY1 LYS 138 HG3 0.05 0.09 -0.14 -0.04 1.46 1.42 1b7tY1 LYS 138 HD2 0.05 -0.16 -0.32 -0.04 1.69 1.22 1b7tY1 LYS 138 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.61 1b7tY1 LYS 138 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1b7tY1 LYS 138 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1b7tY1 PHE 139 H 0.23 0.78 0.34 -0.55 8.34 9.14 1b7tY1 PHE 139 HA 0.05 0.20 0.63 -0.75 4.62 4.75 1b7tY1 PHE 139 HB2 0.10 0.04 -0.05 -0.04 3.15 3.19 1b7tY1 PHE 139 HB3 0.07 -0.01 0.11 -0.04 3.06 3.20 1b7tY1 PHE 139 HD2 0.02 0.00 -0.23 -0.04 7.28 7.04 1b7tY1 PHE 139 HE2 -0.21 0.04 -0.15 -0.04 7.38 7.02 1b7tY1 PHE 139 HZ -1.16 0.07 -0.14 -0.04 7.32 6.05 1b7tY1 ASP 140 H 0.07 0.48 0.21 -0.55 8.40 8.61 1b7tY1 ASP 140 HA -0.19 0.01 0.48 -0.75 4.63 4.18 1b7tY1 ASP 140 HB2 -0.03 0.13 0.23 -0.04 2.71 3.00 1b7tY1 ASP 140 HB3 -0.02 0.07 0.30 -0.04 2.70 3.02 1b7tY1 TYR 141 H -0.26 0.16 0.17 -0.55 8.29 7.80 1b7tY1 TYR 141 HA -0.81 0.14 0.36 -0.75 4.56 3.50 1b7tY1 TYR 141 HB2 -1.82 0.05 0.03 -0.04 3.06 1.29 1b7tY1 TYR 141 HB3 -1.03 0.06 0.02 -0.04 2.98 1.99 1b7tY1 TYR 141 HD2 -0.27 0.02 -0.10 -0.04 7.15 6.76 1b7tY1 TYR 141 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1b7tY1 VAL 142 H -0.59 0.10 -0.34 -0.55 8.24 6.85 1b7tY1 VAL 142 HA -0.30 0.16 0.56 -0.75 4.13 3.80 1b7tY1 VAL 142 HB -0.34 0.00 0.16 -0.04 2.12 1.90 1b7tY1 VAL 142 HG13 -0.13 0.03 -0.07 -0.04 0.97 0.76 1b7tY1 VAL 142 HG23 -0.44 0.01 0.03 -0.04 0.95 0.51 1b7tY1 LYS 143 H -0.14 0.14 0.03 -0.55 8.42 7.90 1b7tY1 LYS 143 HA -0.04 0.06 0.36 -0.75 4.32 3.94 1b7tY1 LYS 143 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.96 1b7tY1 LYS 143 HB3 0.04 0.10 -0.03 -0.04 1.79 1.86 1b7tY1 LYS 143 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 1b7tY1 LYS 143 HG3 0.00 0.07 0.06 -0.04 1.46 1.55 1b7tY1 LYS 143 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1b7tY1 LYS 143 HD3 -0.02 -0.02 0.13 -0.04 1.68 1.73 1b7tY1 LYS 143 HE2 -0.06 -0.08 0.02 -0.04 2.99 2.83 1b7tY1 LYS 143 HE3 -0.03 0.05 0.02 -0.04 2.99 2.98 1b7tY1 PHE 144 H 0.08 0.21 -0.56 -0.55 8.34 7.52 1b7tY1 PHE 144 HA 0.02 0.11 0.49 -0.75 4.62 4.49 1b7tY1 PHE 144 HB2 0.24 0.02 0.02 -0.04 3.15 3.39 1b7tY1 PHE 144 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 1b7tY1 PHE 144 HD2 0.02 0.02 -0.23 -0.04 7.28 7.04 1b7tY1 PHE 144 HE2 0.04 0.07 -0.03 -0.04 7.38 7.42 1b7tY1 PHE 144 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1b7tY1 THR 145 H 0.00 0.47 -0.36 -0.55 8.28 7.85 1b7tY1 THR 145 HA 0.04 0.06 0.48 -0.75 4.39 4.21 1b7tY1 THR 145 HB -0.04 0.07 0.27 -0.04 4.32 4.58 1b7tY1 THR 145 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1b7tY1 ALA 146 H -0.04 0.42 -0.17 -0.55 8.40 8.06 1b7tY1 ALA 146 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 1b7tY1 ALA 146 HB3 -0.03 0.04 0.06 -0.04 1.41 1.43 1b7tY1 MET 147 H -0.06 0.51 -0.02 -0.55 8.47 8.35 1b7tY1 MET 147 HA -0.07 -0.00 0.24 -0.75 4.52 3.94 1b7tY1 MET 147 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.11 1b7tY1 MET 147 HB3 -0.14 -0.01 0.13 -0.04 2.03 1.98 1b7tY1 MET 147 HG2 -0.21 0.08 -0.54 -0.04 2.63 1.93 1b7tY1 MET 147 HG3 -0.08 -0.03 -0.07 -0.04 2.56 2.33 1b7tY1 MET 147 HE3 0.06 0.03 -0.13 -0.04 2.10 2.02 1b7tY1 ILE 148 H -0.29 0.30 -0.55 -0.55 8.25 7.15 1b7tY1 ILE 148 HA -0.20 0.04 0.48 -0.75 4.18 3.73 1b7tY1 ILE 148 HB -0.69 0.03 0.09 -0.04 1.89 1.28 1b7tY1 ILE 148 HG12 -0.09 0.01 0.08 -0.04 1.49 1.46 1b7tY1 ILE 148 HG13 -0.19 -0.03 0.06 -0.04 1.21 1.01 1b7tY1 ILE 148 HG23 -0.09 -0.05 -0.05 -0.04 0.93 0.71 1b7tY1 ILE 148 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 1b7tY1 LYS 149 H -0.08 0.45 -0.44 -0.55 8.42 7.80 1b7tY1 LYS 149 HA -0.03 0.09 0.72 -0.75 4.32 4.36 1b7tY1 LYS 149 HB2 -0.02 0.48 0.25 -0.04 1.87 2.54 1b7tY1 LYS 149 HB3 -0.01 -0.53 0.30 -0.04 1.79 1.50 1b7tY1 LYS 149 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1b7tY1 LYS 149 HG3 0.01 -0.23 0.01 -0.04 1.46 1.21 1b7tY1 LYS 149 HD2 -0.01 0.08 0.08 -0.04 1.69 1.81 1b7tY1 LYS 149 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1b7tY1 LYS 149 HE2 0.01 -0.13 -0.00 -0.04 2.99 2.83 1b7tY1 LYS 149 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 1b7tY1 GLY 150 H -0.01 0.01 0.08 -0.55 8.43 7.96 1b7tY1 GLY 150 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 1b7tY1 GLY 150 HA3 -0.01 -0.06 0.18 -0.51 4.01 3.61