============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 3 1.000 11.804 51.500 11.336 -99.200 -91.000 PHE 38 1.000 0.907 44.460 26.138 -99.200 -91.000 TYR 39 0.840 4.835 37.172 31.514 -99.200 -91.000 PHE 55 1.000 1.439 29.980 35.088 -99.200 -91.000 PHE 57 1.000 4.548 33.306 35.791 -99.200 -91.000 HIS 59 0.900 3.441 27.284 26.157 -99.200 -91.000 PHE 63 1.000 5.040 36.672 27.505 -99.200 -91.000 TYR 86 0.840 2.626 39.983 35.414 -99.200 -91.000 PHE 88 1.000 7.681 41.223 35.962 -99.200 -91.000 HIS 91 0.900 4.339 35.291 40.631 -99.200 -91.000 TYR 101 0.840 -0.728 60.854 25.546 -99.200 -91.000 PHE 108 1.000 5.897 44.016 22.319 -99.200 -91.000 PHE 114 1.000 12.236 39.181 17.407 -99.200 -91.000 TYR 115 0.840 5.982 30.592 19.681 -99.200 -91.000 PHE 123 1.000 7.639 43.219 16.564 -99.200 -91.000 PHE 128 1.000 17.644 35.922 20.287 -99.200 -91.000 TYR 159 0.840 17.777 29.824 34.050 -99.200 -91.000 PHE 162 1.000 7.749 25.122 34.964 -99.200 -91.000 PHE 167 1.000 17.581 30.964 25.365 -99.200 -91.000 PHE 170 1.000 7.594 26.757 23.731 -99.200 -91.000 TYR 177 0.840 11.043 33.550 12.823 -99.200 -91.000 HIS 198 0.900 19.011 49.589 8.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ueiA1 GLU 19 HA 0.03 -0.01 0.23 -0.75 4.29 3.79 1ueiA1 PRO 20 HA 0.10 0.13 0.53 -0.51 4.44 4.69 1ueiA1 PRO 20 HB2 0.06 -0.11 -0.19 -0.04 2.28 1.99 1ueiA1 PRO 20 HB3 0.08 0.00 -0.15 -0.04 2.02 1.91 1ueiA1 PRO 20 HG2 0.04 0.18 0.05 -0.04 2.03 2.25 1ueiA1 PRO 20 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 1ueiA1 PRO 20 HD2 0.03 0.07 0.23 -0.04 3.68 3.98 1ueiA1 PRO 20 HD3 0.03 0.09 0.17 -0.04 3.65 3.90 1ueiA1 PHE 21 H 0.23 0.74 0.31 -0.55 8.34 9.06 1ueiA1 PHE 21 HA 0.04 0.13 0.79 -0.75 4.62 4.82 1ueiA1 PHE 21 HB2 0.04 0.12 0.17 -0.04 3.15 3.44 1ueiA1 PHE 21 HB3 0.05 -0.12 0.31 -0.04 3.06 3.26 1ueiA1 PHE 21 HD2 0.05 -0.00 -0.05 -0.04 7.28 7.23 1ueiA1 PHE 21 HE2 0.07 -0.04 -0.08 -0.04 7.38 7.29 1ueiA1 PHE 21 HZ 0.11 0.00 -0.11 -0.04 7.32 7.28 1ueiA1 LEU 22 H -0.23 0.26 0.18 -0.55 8.37 8.04 1ueiA1 LEU 22 HA 0.02 0.16 0.84 -0.75 4.35 4.62 1ueiA1 LEU 22 HB2 -0.06 0.15 0.28 -0.04 1.64 1.97 1ueiA1 LEU 22 HB3 0.20 -0.11 0.01 -0.04 1.64 1.70 1ueiA1 LEU 22 HG -0.03 0.10 -0.02 -0.04 1.64 1.65 1ueiA1 LEU 22 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 1ueiA1 LEU 22 HD23 0.02 0.03 -0.28 -0.04 0.89 0.62 1ueiA1 ILE 23 H 0.04 0.84 0.44 -0.55 8.25 9.02 1ueiA1 ILE 23 HA -0.09 0.25 1.12 -0.75 4.18 4.71 1ueiA1 ILE 23 HB 0.06 -0.05 0.11 -0.04 1.89 1.97 1ueiA1 ILE 23 HG12 0.07 0.04 -0.18 -0.04 1.49 1.37 1ueiA1 ILE 23 HG13 0.08 0.05 -0.42 -0.04 1.21 0.88 1ueiA1 ILE 23 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.63 1ueiA1 ILE 23 HD13 0.29 -0.02 -0.14 -0.04 0.88 0.97 1ueiA1 GLY 24 H -0.29 0.69 0.40 -0.55 8.43 8.69 1ueiA1 GLY 24 HA2 -0.59 0.15 0.91 -0.51 4.01 3.97 1ueiA1 GLY 24 HA3 -1.12 0.03 0.36 -0.51 4.01 2.77 1ueiA1 VAL 25 H -0.15 0.95 0.49 -0.55 8.24 8.98 1ueiA1 VAL 25 HA 0.06 0.28 1.17 -0.75 4.13 4.89 1ueiA1 VAL 25 HB -0.11 -0.12 0.00 -0.04 2.12 1.85 1ueiA1 VAL 25 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 1ueiA1 VAL 25 HG23 -0.02 0.03 -0.30 -0.04 0.95 0.62 1ueiA1 SER 26 H -0.19 0.85 0.42 -0.55 8.46 9.00 1ueiA1 SER 26 HA -0.39 0.14 0.98 -0.75 4.49 4.46 1ueiA1 SER 26 HB2 -1.45 -0.03 -0.16 -0.04 3.95 2.26 1ueiA1 SER 26 HB3 -0.66 0.05 0.00 -0.04 3.93 3.28 1ueiA1 GLY 27 H -0.45 0.33 0.22 -0.55 8.43 7.99 1ueiA1 GLY 27 HA2 -1.69 0.09 0.37 -0.51 4.01 2.27 1ueiA1 GLY 27 HA3 -0.57 0.12 0.73 -0.51 4.01 3.79 1ueiA1 GLY 28 H 0.07 0.17 0.17 -0.55 8.43 8.30 1ueiA1 GLY 28 HA2 0.32 0.12 0.52 -0.51 4.01 4.46 1ueiA1 GLY 28 HA3 -0.06 0.07 0.38 -0.51 4.01 3.88 1ueiA1 THR 29 H 0.04 0.15 0.14 -0.55 8.28 8.06 1ueiA1 THR 29 HA 0.04 -0.00 0.43 -0.75 4.39 4.10 1ueiA1 THR 29 HB 0.12 0.04 0.12 -0.04 4.32 4.55 1ueiA1 THR 29 HG23 0.15 0.01 -0.02 -0.04 1.22 1.33 1ueiA1 ALA 30 H -0.02 0.11 0.17 -0.55 8.40 8.12 1ueiA1 ALA 30 HA -0.04 -0.05 0.32 -0.75 4.34 3.81 1ueiA1 ALA 30 HB3 -0.04 0.08 0.04 -0.04 1.41 1.45 1ueiA1 SER 31 H -0.05 0.27 -0.30 -0.55 8.46 7.83 1ueiA1 SER 31 HA -0.04 0.15 0.38 -0.75 4.49 4.22 1ueiA1 SER 31 HB2 -0.06 -0.01 -0.09 -0.04 3.95 3.74 1ueiA1 SER 31 HB3 -0.06 -0.02 -0.11 -0.04 3.93 3.70 1ueiA1 GLY 32 H -0.05 -0.06 -0.28 -0.55 8.43 7.49 1ueiA1 GLY 32 HA2 -0.03 0.02 0.19 -0.51 4.01 3.68 1ueiA1 GLY 32 HA3 -0.03 0.23 0.69 -0.51 4.01 4.39 1ueiA1 LYS 33 H -0.07 0.03 -0.06 -0.55 8.42 7.77 1ueiA1 LYS 33 HA -0.07 0.18 0.28 -0.75 4.32 3.95 1ueiA1 LYS 33 HB2 -0.09 -0.09 -0.06 -0.04 1.87 1.59 1ueiA1 LYS 33 HB3 -0.12 0.12 -0.17 -0.04 1.79 1.58 1ueiA1 LYS 33 HG2 -0.18 0.22 -0.29 -0.04 1.46 1.17 1ueiA1 LYS 33 HG3 -0.13 -0.14 -0.19 -0.04 1.46 0.96 1ueiA1 LYS 33 HD2 -0.22 0.13 -0.28 -0.04 1.69 1.28 1ueiA1 LYS 33 HD3 -0.24 0.09 -0.50 -0.04 1.68 1.00 1ueiA1 LYS 33 HE2 -0.10 -0.04 -0.19 -0.04 2.99 2.62 1ueiA1 LYS 33 HE3 -0.11 -0.15 -0.37 -0.04 2.99 2.32 1ueiA1 SER 34 H -0.04 0.01 -0.17 -0.55 8.46 7.71 1ueiA1 SER 34 HA -0.03 0.17 0.36 -0.75 4.49 4.24 1ueiA1 SER 34 HB2 -0.02 -0.05 0.00 -0.04 3.95 3.85 1ueiA1 SER 34 HB3 -0.01 0.14 -0.04 -0.04 3.93 3.97 1ueiA1 SER 35 H -0.02 -0.01 -0.26 -0.55 8.46 7.62 1ueiA1 SER 35 HA -0.00 0.11 0.35 -0.75 4.49 4.19 1ueiA1 SER 35 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1ueiA1 SER 35 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.91 1ueiA1 VAL 36 H -0.02 0.43 -0.26 -0.55 8.24 7.84 1ueiA1 VAL 36 HA 0.00 0.04 0.34 -0.75 4.13 3.76 1ueiA1 VAL 36 HB -0.02 0.10 0.05 -0.04 2.12 2.21 1ueiA1 VAL 36 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1ueiA1 VAL 36 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 1ueiA1 CYS 37 H -0.01 0.39 -0.32 -0.55 8.50 8.01 1ueiA1 CYS 37 HA 0.01 0.05 0.32 -0.75 4.58 4.21 1ueiA1 CYS 37 HB2 -0.01 0.11 0.12 -0.04 2.97 3.15 1ueiA1 CYS 37 HB3 0.01 -0.01 -0.05 -0.04 2.97 2.88 1ueiA1 ALA 38 H 0.00 0.41 -0.21 -0.55 8.40 8.06 1ueiA1 ALA 38 HA 0.02 0.06 0.43 -0.75 4.34 4.09 1ueiA1 ALA 38 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ueiA1 LYS 39 H 0.01 0.65 -0.05 -0.55 8.42 8.47 1ueiA1 LYS 39 HA 0.01 0.03 0.38 -0.75 4.32 3.99 1ueiA1 ILE 40 H 0.02 0.45 -0.33 -0.55 8.25 7.84 1ueiA1 ILE 40 HA 0.03 0.03 0.36 -0.75 4.18 3.85 1ueiA1 ILE 40 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1ueiA1 ILE 40 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.43 1ueiA1 ILE 40 HG13 0.03 0.16 0.01 -0.04 1.21 1.37 1ueiA1 ILE 40 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 1ueiA1 ILE 40 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 1ueiA1 VAL 41 H 0.03 0.45 -0.18 -0.55 8.24 7.99 1ueiA1 VAL 41 HA 0.04 0.02 0.34 -0.75 4.13 3.77 1ueiA1 VAL 41 HB 0.03 0.06 0.12 -0.04 2.12 2.29 1ueiA1 VAL 41 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 1ueiA1 VAL 41 HG23 0.04 0.05 -0.04 -0.04 0.95 0.97 1ueiA1 GLN 42 H 0.02 0.57 -0.19 -0.55 8.47 8.33 1ueiA1 GLN 42 HA 0.02 -0.01 0.36 -0.75 4.36 3.97 1ueiA1 GLN 42 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1ueiA1 GLN 42 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1ueiA1 GLN 42 HG2 0.01 0.05 -0.10 -0.04 2.40 2.31 1ueiA1 GLN 42 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1ueiA1 GLN 42 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 1ueiA1 GLN 42 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 1ueiA1 LEU 43 H 0.02 0.42 -0.30 -0.55 8.37 7.96 1ueiA1 LEU 43 HA 0.01 0.04 0.54 -0.75 4.35 4.19 1ueiA1 LEU 43 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1ueiA1 LEU 43 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 1ueiA1 LEU 43 HG 0.02 0.20 0.05 -0.04 1.64 1.86 1ueiA1 LEU 43 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.73 1ueiA1 LEU 43 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1ueiA1 LEU 44 H 0.02 0.29 -0.31 -0.55 8.37 7.83 1ueiA1 LEU 44 HA 0.01 0.06 0.35 -0.75 4.35 4.03 1ueiA1 LEU 44 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 1ueiA1 LEU 44 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 1ueiA1 LEU 44 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 1ueiA1 LEU 44 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1ueiA1 LEU 44 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1ueiA1 GLN 53 HA 0.01 -0.08 0.67 -0.75 4.36 4.20 1ueiA1 LYS 54 H 0.01 0.09 0.24 -0.55 8.42 8.20 1ueiA1 LYS 54 HA 0.02 0.17 0.84 -0.75 4.32 4.59 1ueiA1 LYS 54 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1ueiA1 LYS 54 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1ueiA1 LYS 54 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1ueiA1 LYS 54 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 1ueiA1 LYS 54 HD2 0.00 -0.00 0.02 -0.04 1.69 1.68 1ueiA1 LYS 54 HD3 0.01 0.07 -0.14 -0.04 1.68 1.57 1ueiA1 LYS 54 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1ueiA1 LYS 54 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1ueiA1 GLN 55 H 0.03 0.16 0.22 -0.55 8.47 8.33 1ueiA1 GLN 55 HA 0.04 0.12 0.67 -0.75 4.36 4.43 1ueiA1 GLN 55 HB2 0.05 -0.18 0.24 -0.04 2.15 2.22 1ueiA1 GLN 55 HB3 0.05 0.11 0.08 -0.04 2.02 2.22 1ueiA1 GLN 55 HG2 0.03 0.06 0.02 -0.04 2.40 2.46 1ueiA1 GLN 55 HG3 0.03 0.03 0.00 -0.04 2.39 2.42 1ueiA1 GLN 55 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1ueiA1 GLN 55 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 1ueiA1 VAL 56 H 0.05 0.23 0.23 -0.55 8.24 8.20 1ueiA1 VAL 56 HA 0.07 0.32 1.12 -0.75 4.13 4.89 1ueiA1 VAL 56 HB 0.05 -0.00 0.05 -0.04 2.12 2.17 1ueiA1 VAL 56 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 1ueiA1 VAL 56 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 1ueiA1 VAL 57 H 0.08 0.53 0.32 -0.55 8.24 8.62 1ueiA1 VAL 57 HA 0.06 0.12 0.83 -0.75 4.13 4.40 1ueiA1 VAL 57 HB 0.08 0.09 -0.18 -0.04 2.12 2.07 1ueiA1 VAL 57 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 1ueiA1 VAL 57 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1ueiA1 ILE 58 H 0.06 0.20 0.14 -0.55 8.25 8.10 1ueiA1 ILE 58 HA 0.07 0.24 1.13 -0.75 4.18 4.86 1ueiA1 ILE 58 HB 0.04 -0.03 0.10 -0.04 1.89 1.96 1ueiA1 ILE 58 HG12 0.04 0.05 -0.15 -0.04 1.49 1.39 1ueiA1 ILE 58 HG13 0.05 -0.02 -0.23 -0.04 1.21 0.96 1ueiA1 ILE 58 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 1ueiA1 ILE 58 HD13 0.03 0.00 -0.21 -0.04 0.88 0.65 1ueiA1 LEU 59 H 0.11 0.95 0.42 -0.55 8.37 9.30 1ueiA1 LEU 59 HA 0.12 0.14 0.90 -0.75 4.35 4.76 1ueiA1 LEU 59 HB2 0.40 0.01 0.02 -0.04 1.64 2.02 1ueiA1 LEU 59 HB3 0.35 -0.02 0.00 -0.04 1.64 1.94 1ueiA1 LEU 59 HG 0.17 0.02 -0.27 -0.04 1.64 1.51 1ueiA1 LEU 59 HD13 0.22 0.01 -0.15 -0.04 0.93 0.97 1ueiA1 LEU 59 HD23 0.13 0.05 -0.17 -0.04 0.89 0.86 1ueiA1 SER 60 H 0.10 0.23 0.19 -0.55 8.46 8.42 1ueiA1 SER 60 HA -0.33 0.21 1.17 -0.75 4.49 4.78 1ueiA1 SER 60 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 1ueiA1 SER 60 HB3 0.01 0.08 -0.02 -0.04 3.93 3.95 1ueiA1 GLN 61 H -0.50 0.77 0.27 -0.55 8.47 8.47 1ueiA1 GLN 61 HA -0.07 0.16 0.33 -0.75 4.36 4.03 1ueiA1 GLN 61 HB2 -0.54 0.06 -0.12 -0.04 2.15 1.51 1ueiA1 GLN 61 HB3 -0.30 -0.14 0.06 -0.04 2.02 1.59 1ueiA1 GLN 61 HG2 -0.69 0.01 -0.14 -0.04 2.40 1.54 1ueiA1 GLN 61 HG3 -0.11 0.11 -0.10 -0.04 2.39 2.24 1ueiA1 GLN 61 HE21 -0.55 0.05 -0.36 -0.04 6.97 6.06 1ueiA1 GLN 61 HE22 -0.57 0.06 -0.19 -0.04 7.69 6.95 1ueiA1 ASP 62 H 0.09 0.08 -0.17 -0.55 8.40 7.85 1ueiA1 ASP 62 HA 0.37 0.07 0.31 -0.75 4.63 4.62 1ueiA1 ASP 62 HB2 0.29 0.02 0.01 -0.04 2.71 2.99 1ueiA1 ASP 62 HB3 0.62 0.07 -0.03 -0.04 2.70 3.32 1ueiA1 SER 63 H 0.21 0.27 -0.42 -0.55 8.46 7.97 1ueiA1 SER 63 HA 0.01 -0.06 0.35 -0.75 4.49 4.04 1ueiA1 SER 63 HB2 0.04 0.10 0.06 -0.04 3.95 4.10 1ueiA1 SER 63 HB3 -0.32 0.31 0.09 -0.04 3.93 3.96 1ueiA1 PHE 64 H 0.42 0.41 -0.59 -0.55 8.34 8.03 1ueiA1 PHE 64 HA 0.04 0.28 0.90 -0.75 4.62 5.10 1ueiA1 PHE 64 HB2 0.13 0.03 0.02 -0.04 3.15 3.29 1ueiA1 PHE 64 HB3 0.08 -0.10 0.12 -0.04 3.06 3.12 1ueiA1 PHE 64 HD2 0.10 -0.02 -0.10 -0.04 7.28 7.21 1ueiA1 PHE 64 HE2 0.13 0.05 -0.08 -0.04 7.38 7.44 1ueiA1 PHE 64 HZ 0.11 0.06 -0.07 -0.04 7.32 7.38 1ueiA1 TYR 65 H -0.08 0.34 -0.24 -0.55 8.29 7.77 1ueiA1 TYR 65 HA -0.21 -0.02 0.47 -0.75 4.56 4.04 1ueiA1 TYR 65 HB2 -1.42 0.03 0.04 -0.04 3.06 1.67 1ueiA1 TYR 65 HB3 -0.72 0.12 -0.05 -0.04 2.98 2.28 1ueiA1 TYR 65 HD2 -0.29 0.20 0.04 -0.04 7.15 7.06 1ueiA1 TYR 65 HE2 -0.06 -0.04 0.01 -0.04 6.85 6.72 1ueiA1 ARG 66 H 0.09 0.63 0.31 -0.55 8.46 8.95 1ueiA1 ARG 66 HA 0.07 0.03 0.44 -0.75 4.34 4.12 1ueiA1 ARG 66 HB2 0.12 0.06 0.02 -0.04 1.90 2.05 1ueiA1 ARG 66 HB3 0.07 0.04 -0.04 -0.04 1.80 1.83 1ueiA1 ARG 66 HG2 0.08 -0.12 -0.12 -0.04 1.67 1.46 1ueiA1 ARG 66 HG3 0.08 -0.08 -0.71 -0.04 1.67 0.91 1ueiA1 ARG 66 HD2 0.08 0.14 -0.03 -0.04 3.22 3.37 1ueiA1 ARG 66 HD3 0.06 -0.08 -0.03 -0.04 3.22 3.13 1ueiA1 VAL 67 H 0.06 0.09 0.15 -0.55 8.24 7.98 1ueiA1 VAL 67 HA 0.08 0.02 0.59 -0.75 4.13 4.07 1ueiA1 VAL 67 HB 0.03 -0.05 0.15 -0.04 2.12 2.22 1ueiA1 VAL 67 HG13 0.02 0.01 -0.05 -0.04 0.97 0.90 1ueiA1 VAL 67 HG23 0.04 0.00 0.07 -0.04 0.95 1.03 1ueiA1 LEU 68 H 0.04 0.19 0.24 -0.55 8.37 8.29 1ueiA1 LEU 68 HA -0.04 0.09 0.78 -0.75 4.35 4.42 1ueiA1 LEU 68 HB2 -0.07 0.13 0.15 -0.04 1.64 1.81 1ueiA1 LEU 68 HB3 -0.23 -0.18 0.03 -0.04 1.64 1.23 1ueiA1 LEU 68 HG 0.06 0.18 0.01 -0.04 1.64 1.85 1ueiA1 LEU 68 HD13 -0.24 0.01 -0.07 -0.04 0.93 0.58 1ueiA1 LEU 68 HD23 -0.20 -0.03 -0.16 -0.04 0.89 0.46 1ueiA1 THR 69 H -0.06 0.05 0.18 -0.55 8.28 7.90 1ueiA1 THR 69 HA -0.02 0.21 0.50 -0.75 4.39 4.31 1ueiA1 THR 69 HB -0.02 -0.01 0.22 -0.04 4.32 4.47 1ueiA1 THR 69 HG23 -0.01 0.06 0.09 -0.04 1.22 1.32 1ueiA1 SER 70 H -0.03 0.19 0.19 -0.55 8.46 8.27 1ueiA1 SER 70 HA -0.04 0.21 0.51 -0.75 4.49 4.42 1ueiA1 SER 70 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1ueiA1 SER 70 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 1ueiA1 GLU 71 H -0.03 0.06 -0.05 -0.55 8.60 8.03 1ueiA1 GLU 71 HA -0.02 0.16 0.43 -0.75 4.29 4.11 1ueiA1 GLN 72 H -0.08 0.02 -0.26 -0.55 8.47 7.60 1ueiA1 GLN 72 HA -0.10 0.12 0.45 -0.75 4.36 4.07 1ueiA1 GLN 72 HB2 -0.26 0.03 0.09 -0.04 2.15 1.97 1ueiA1 GLN 72 HB3 -0.69 0.06 0.02 -0.04 2.02 1.37 1ueiA1 GLN 72 HG2 0.06 0.07 0.02 -0.04 2.40 2.51 1ueiA1 GLN 72 HG3 -0.04 -0.12 0.07 -0.04 2.39 2.26 1ueiA1 GLN 72 HE21 0.08 0.08 0.02 -0.04 6.97 7.11 1ueiA1 GLN 72 HE22 0.11 0.01 0.01 -0.04 7.69 7.78 1ueiA1 LYS 73 H -0.14 0.42 -0.28 -0.55 8.42 7.87 1ueiA1 LYS 73 HA -0.19 0.05 0.36 -0.75 4.32 3.79 1ueiA1 LYS 73 HB2 -0.07 0.14 0.08 -0.04 1.87 1.98 1ueiA1 LYS 73 HB3 -0.05 0.03 0.08 -0.04 1.79 1.81 1ueiA1 LYS 73 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 1ueiA1 LYS 73 HG3 0.02 0.06 0.06 -0.04 1.46 1.57 1ueiA1 LYS 73 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 1ueiA1 LYS 73 HD3 -0.01 0.11 0.01 -0.04 1.68 1.75 1ueiA1 LYS 73 HE2 -0.01 0.18 0.02 -0.04 2.99 3.15 1ueiA1 LYS 73 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 1ueiA1 ALA 74 H -0.07 0.32 -0.46 -0.55 8.40 7.64 1ueiA1 ALA 74 HA -0.02 0.05 0.38 -0.75 4.34 4.00 1ueiA1 ALA 74 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 1ueiA1 LYS 75 H -0.07 0.32 -0.30 -0.55 8.42 7.82 1ueiA1 LYS 75 HA 0.01 0.05 0.32 -0.75 4.32 3.95 1ueiA1 LYS 75 HB2 -0.01 0.16 0.09 -0.04 1.87 2.08 1ueiA1 LYS 75 HB3 0.05 0.02 -0.35 -0.04 1.79 1.47 1ueiA1 LYS 75 HG2 0.00 0.26 0.14 -0.04 1.46 1.82 1ueiA1 LYS 75 HG3 0.09 -0.08 0.03 -0.04 1.46 1.45 1ueiA1 LYS 75 HD2 0.05 0.09 0.00 -0.04 1.69 1.79 1ueiA1 LYS 75 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1ueiA1 LYS 75 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1ueiA1 LYS 75 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1ueiA1 ALA 76 H -0.20 0.57 -0.15 -0.55 8.40 8.08 1ueiA1 ALA 76 HA -0.04 -0.15 0.41 -0.75 4.34 3.80 1ueiA1 ALA 76 HB3 -0.55 0.06 0.07 -0.04 1.41 0.95 1ueiA1 LEU 77 H -0.04 0.47 -0.35 -0.55 8.37 7.91 1ueiA1 LEU 77 HA 0.13 0.07 0.45 -0.75 4.35 4.24 1ueiA1 LEU 77 HB2 0.02 0.17 0.14 -0.04 1.64 1.92 1ueiA1 LEU 77 HB3 0.04 -0.07 0.07 -0.04 1.64 1.65 1ueiA1 LEU 77 HG 0.07 0.15 0.02 -0.04 1.64 1.84 1ueiA1 LEU 77 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1ueiA1 LEU 77 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1ueiA1 LYS 78 H 0.03 0.39 -0.44 -0.55 8.42 7.84 1ueiA1 LYS 78 HA 0.05 0.12 0.79 -0.75 4.32 4.53 1ueiA1 LYS 78 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 1ueiA1 LYS 78 HB3 0.05 -0.06 0.13 -0.04 1.79 1.88 1ueiA1 LYS 78 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.39 1ueiA1 LYS 78 HG3 0.03 0.10 -0.09 -0.04 1.46 1.45 1ueiA1 LYS 78 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1ueiA1 LYS 78 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1ueiA1 LYS 78 HE2 0.02 0.11 -0.13 -0.04 2.99 2.94 1ueiA1 LYS 78 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1ueiA1 GLY 79 H 0.08 0.46 -0.31 -0.55 8.43 8.12 1ueiA1 GLY 79 HA2 0.14 0.01 0.39 -0.51 4.01 4.04 1ueiA1 GLY 79 HA3 0.14 0.06 0.48 -0.51 4.01 4.18 1ueiA1 GLN 80 H 0.05 0.59 -0.16 -0.55 8.47 8.41 1ueiA1 GLN 80 HA 0.34 0.21 0.81 -0.75 4.36 4.96 1ueiA1 GLN 80 HB2 0.06 0.01 0.04 -0.04 2.15 2.22 1ueiA1 GLN 80 HB3 0.12 -0.06 0.14 -0.04 2.02 2.18 1ueiA1 GLN 80 HG2 0.13 0.02 -0.10 -0.04 2.40 2.41 1ueiA1 GLN 80 HG3 0.09 0.17 -0.30 -0.04 2.39 2.31 1ueiA1 GLN 80 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.92 1ueiA1 GLN 80 HE22 0.06 0.06 -0.01 -0.04 7.69 7.76 1ueiA1 PHE 81 H -0.12 0.15 -0.22 -0.55 8.34 7.59 1ueiA1 PHE 81 HA -0.54 0.19 0.82 -0.75 4.62 4.34 1ueiA1 PHE 81 HB2 -0.39 -0.02 -0.19 -0.04 3.15 2.50 1ueiA1 PHE 81 HB3 -0.81 -0.01 -0.04 -0.04 3.06 2.16 1ueiA1 PHE 81 HD2 -1.68 -0.01 -0.15 -0.04 7.28 5.39 1ueiA1 PHE 81 HE2 -0.35 0.00 -0.06 -0.04 7.38 6.94 1ueiA1 PHE 81 HZ -0.19 0.04 -0.05 -0.04 7.32 7.08 1ueiA1 ASN 82 H -1.42 0.20 0.05 -0.55 8.53 6.81 1ueiA1 ASN 82 HA -0.77 0.13 0.64 -0.75 4.76 4.00 1ueiA1 ASN 82 HB2 -0.59 0.11 0.06 -0.04 2.88 2.41 1ueiA1 ASN 82 HB3 -0.52 -0.00 0.20 -0.04 2.79 2.43 1ueiA1 ASN 82 HD21 0.33 0.06 -0.05 -0.04 7.03 7.33 1ueiA1 ASN 82 HD22 0.28 0.06 -0.01 -0.04 7.74 8.03 1ueiA1 PHE 83 H -0.06 0.33 0.13 -0.55 8.34 8.18 1ueiA1 PHE 83 HA 0.04 0.18 0.59 -0.75 4.62 4.67 1ueiA1 PHE 83 HB2 0.02 0.00 0.05 -0.04 3.15 3.19 1ueiA1 PHE 83 HB3 -0.10 -0.01 0.12 -0.04 3.06 3.02 1ueiA1 PHE 83 HD2 -0.03 0.02 0.00 -0.04 7.28 7.24 1ueiA1 PHE 83 HE2 -0.17 0.06 -0.01 -0.04 7.38 7.22 1ueiA1 PHE 83 HZ -0.46 0.05 -0.02 -0.04 7.32 6.84 1ueiA1 ASP 84 H 0.06 0.03 -0.46 -0.55 8.40 7.48 1ueiA1 ASP 84 HA 0.25 0.18 0.74 -0.75 4.63 5.05 1ueiA1 ASP 84 HB2 0.19 0.05 -0.12 -0.04 2.71 2.79 1ueiA1 ASP 84 HB3 0.21 0.01 0.08 -0.04 2.70 2.97 1ueiA1 HIS 85 H 0.03 0.21 -0.27 -0.55 8.41 7.84 1ueiA1 HIS 85 HA -0.48 0.25 0.75 -0.75 4.63 4.41 1ueiA1 HIS 85 HB2 -0.14 0.03 0.03 -0.04 3.26 3.13 1ueiA1 HIS 85 HB3 -0.24 0.06 0.07 -0.04 3.20 3.04 1ueiA1 HIS 85 HD2 0.02 0.04 0.02 -0.04 6.97 7.00 1ueiA1 HIS 85 HE1 -0.15 0.05 0.00 -0.04 7.75 7.61 1ueiA1 PRO 86 HA -0.25 0.04 0.34 -0.51 4.44 4.07 1ueiA1 PRO 86 HB2 -0.58 0.02 0.05 -0.04 2.28 1.73 1ueiA1 PRO 86 HB3 -0.79 0.03 0.07 -0.04 2.02 1.29 1ueiA1 PRO 86 HG2 -1.64 0.11 0.08 -0.04 2.03 0.54 1ueiA1 PRO 86 HG3 -1.50 0.07 0.09 -0.04 2.03 0.65 1ueiA1 PRO 86 HD2 -2.87 0.10 0.19 -0.04 3.68 1.07 1ueiA1 PRO 86 HD3 -2.02 0.23 0.25 -0.04 3.65 2.07 1ueiA1 ASP 87 H 0.52 0.08 -0.37 -0.55 8.40 8.08 1ueiA1 ASP 87 HA 0.07 0.14 0.51 -0.75 4.63 4.60 1ueiA1 ASP 87 HB2 -0.04 -0.01 -0.00 -0.04 2.71 2.62 1ueiA1 ASP 87 HB3 -0.00 0.03 0.11 -0.04 2.70 2.79 1ueiA1 ALA 88 H 0.05 0.69 -0.30 -0.55 8.40 8.30 1ueiA1 ALA 88 HA 0.07 0.05 0.50 -0.75 4.34 4.21 1ueiA1 ALA 88 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1ueiA1 PHE 89 H 0.16 0.27 -0.25 -0.55 8.34 7.98 1ueiA1 PHE 89 HA -0.10 0.10 0.76 -0.75 4.62 4.63 1ueiA1 PHE 89 HB2 -0.09 0.07 0.01 -0.04 3.15 3.10 1ueiA1 PHE 89 HB3 -0.09 0.02 -0.12 -0.04 3.06 2.83 1ueiA1 PHE 89 HD2 -0.28 0.14 -0.19 -0.04 7.28 6.91 1ueiA1 PHE 89 HE2 -0.35 -0.04 -0.27 -0.04 7.38 6.68 1ueiA1 PHE 89 HZ -0.09 -0.10 -0.08 -0.04 7.32 7.01 1ueiA1 ASP 90 H 0.19 0.91 0.17 -0.55 8.40 9.12 1ueiA1 ASP 90 HA 0.10 0.10 0.57 -0.75 4.63 4.64 1ueiA1 ASP 90 HB2 0.12 0.16 -0.02 -0.04 2.71 2.93 1ueiA1 ASP 90 HB3 0.21 -0.01 0.24 -0.04 2.70 3.09 1ueiA1 ASN 91 H 0.09 0.59 -0.22 -0.55 8.53 8.44 1ueiA1 ASN 91 HA 0.00 0.02 0.23 -0.75 4.76 4.26 1ueiA1 ASN 91 HB2 0.03 0.02 0.05 -0.04 2.88 2.95 1ueiA1 ASN 91 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 1ueiA1 ASN 91 HD21 0.04 0.30 -0.01 -0.04 7.03 7.33 1ueiA1 ASN 91 HD22 0.05 -0.05 0.00 -0.04 7.74 7.70 1ueiA1 GLU 92 H 0.04 0.12 -0.32 -0.55 8.60 7.89 1ueiA1 GLU 92 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1ueiA1 LEU 93 H 0.07 0.21 -0.05 -0.55 8.37 8.05 1ueiA1 LEU 93 HA 0.06 0.07 0.44 -0.75 4.35 4.17 1ueiA1 LEU 93 HB2 0.11 -0.04 0.13 -0.04 1.64 1.80 1ueiA1 LEU 93 HB3 0.22 0.15 0.17 -0.04 1.64 2.14 1ueiA1 LEU 93 HG 0.43 0.01 -0.16 -0.04 1.64 1.88 1ueiA1 LEU 93 HD13 0.10 -0.00 0.06 -0.04 0.93 1.05 1ueiA1 LEU 93 HD23 0.12 0.01 0.02 -0.04 0.89 1.00 1ueiA1 ILE 94 H -0.01 0.36 -0.22 -0.55 8.25 7.83 1ueiA1 ILE 94 HA -0.58 0.07 0.35 -0.75 4.18 3.26 1ueiA1 ILE 94 HB -0.16 0.07 0.06 -0.04 1.89 1.81 1ueiA1 ILE 94 HG12 -0.97 0.02 -0.06 -0.04 1.49 0.44 1ueiA1 ILE 94 HG13 -0.06 0.11 -0.10 -0.04 1.21 1.12 1ueiA1 ILE 94 HG23 -0.43 0.00 -0.21 -0.04 0.93 0.25 1ueiA1 ILE 94 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.63 1ueiA1 LEU 95 H -0.11 0.53 -0.12 -0.55 8.37 8.12 1ueiA1 LEU 95 HA -0.20 0.03 0.30 -0.75 4.35 3.73 1ueiA1 LEU 95 HB2 -0.09 0.14 0.18 -0.04 1.64 1.84 1ueiA1 LEU 95 HB3 -0.07 0.07 0.02 -0.04 1.64 1.61 1ueiA1 LEU 95 HG -0.12 -0.13 -0.05 -0.04 1.64 1.30 1ueiA1 LEU 95 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.77 1ueiA1 LEU 95 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.64 1ueiA1 LYS 96 H -0.05 0.42 -0.28 -0.55 8.42 7.95 1ueiA1 LYS 96 HA -0.05 0.05 0.45 -0.75 4.32 4.02 1ueiA1 LYS 96 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 1ueiA1 LYS 96 HB3 0.01 0.07 0.16 -0.04 1.79 1.98 1ueiA1 LYS 96 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 1ueiA1 LYS 96 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1ueiA1 LYS 96 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1ueiA1 LYS 96 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1ueiA1 LYS 96 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1ueiA1 LYS 96 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1ueiA1 THR 97 H -0.02 0.70 -0.02 -0.55 8.28 8.40 1ueiA1 THR 97 HA 0.03 0.02 0.43 -0.75 4.39 4.12 1ueiA1 THR 97 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 1ueiA1 THR 97 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.27 1ueiA1 LEU 98 H -0.17 0.63 -0.15 -0.55 8.37 8.13 1ueiA1 LEU 98 HA -0.11 0.03 0.39 -0.75 4.35 3.91 1ueiA1 LEU 98 HB2 -0.34 0.20 0.08 -0.04 1.64 1.54 1ueiA1 LEU 98 HB3 -0.27 0.06 -0.11 -0.04 1.64 1.28 1ueiA1 LEU 98 HG -0.23 0.05 -0.06 -0.04 1.64 1.36 1ueiA1 LEU 98 HD13 -0.34 -0.02 -0.12 -0.04 0.93 0.41 1ueiA1 LEU 98 HD23 -0.66 -0.02 -0.12 -0.04 0.89 0.05 1ueiA1 LYS 99 H -0.10 0.34 -0.34 -0.55 8.42 7.77 1ueiA1 LYS 99 HA -0.09 0.08 0.44 -0.75 4.32 3.99 1ueiA1 LYS 99 HB2 -0.08 0.23 0.23 -0.04 1.87 2.21 1ueiA1 LYS 99 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.68 1ueiA1 LYS 99 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.33 1ueiA1 LYS 99 HG3 -0.06 -0.07 -0.01 -0.04 1.46 1.27 1ueiA1 LYS 99 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1ueiA1 LYS 99 HD3 -0.06 0.01 0.14 -0.04 1.68 1.73 1ueiA1 LYS 99 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.86 1ueiA1 LYS 99 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1ueiA1 GLU 100 H -0.03 0.45 -0.16 -0.55 8.60 8.31 1ueiA1 GLU 100 HA -0.01 0.01 0.41 -0.75 4.29 3.95 1ueiA1 GLU 100 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 1ueiA1 GLU 100 HB3 0.00 0.03 -0.10 -0.04 1.99 1.88 1ueiA1 GLU 100 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 1ueiA1 GLU 100 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1ueiA1 ILE 101 H -0.02 0.32 -0.30 -0.55 8.25 7.71 1ueiA1 ILE 101 HA 0.02 0.19 0.42 -0.75 4.18 4.05 1ueiA1 ILE 101 HB -0.01 0.08 0.09 -0.04 1.89 2.01 1ueiA1 ILE 101 HG12 0.04 0.04 -0.05 -0.04 1.49 1.47 1ueiA1 ILE 101 HG13 0.02 0.12 0.02 -0.04 1.21 1.33 1ueiA1 ILE 101 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1ueiA1 ILE 101 HD13 0.06 -0.05 -0.14 -0.04 0.88 0.70 1ueiA1 THR 102 H -0.03 0.42 -0.24 -0.55 8.28 7.88 1ueiA1 THR 102 HA -0.01 0.06 0.39 -0.75 4.39 4.08 1ueiA1 THR 102 HB -0.05 0.14 0.24 -0.04 4.32 4.61 1ueiA1 THR 102 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1ueiA1 GLU 103 H -0.01 0.20 -0.57 -0.55 8.60 7.68 1ueiA1 GLU 103 HA -0.00 0.10 0.61 -0.75 4.29 4.25 1ueiA1 GLU 103 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 1ueiA1 GLU 103 HB3 -0.00 -0.09 0.13 -0.04 1.99 1.99 1ueiA1 GLU 103 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1ueiA1 GLU 103 HG3 -0.02 0.08 -0.04 -0.04 2.34 2.32 1ueiA1 GLY 104 H 0.02 0.56 -0.39 -0.55 8.43 8.07 1ueiA1 GLY 104 HA2 0.03 0.03 0.32 -0.51 4.01 3.89 1ueiA1 GLY 104 HA3 0.03 0.05 0.56 -0.51 4.01 4.14 1ueiA1 LYS 105 H 0.02 0.40 -0.10 -0.55 8.42 8.18 1ueiA1 LYS 105 HA 0.03 0.05 0.67 -0.75 4.32 4.31 1ueiA1 LYS 105 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.80 1ueiA1 LYS 105 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1ueiA1 LYS 105 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.35 1ueiA1 LYS 105 HG3 0.01 0.07 -0.12 -0.04 1.46 1.38 1ueiA1 LYS 105 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1ueiA1 LYS 105 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1ueiA1 LYS 105 HE2 0.01 0.05 -0.00 -0.04 2.99 3.00 1ueiA1 LYS 105 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ueiA1 THR 106 H 0.04 0.05 0.17 -0.55 8.28 7.99 1ueiA1 THR 106 HA 0.01 0.23 0.60 -0.75 4.39 4.48 1ueiA1 THR 106 HB 0.09 -0.03 0.13 -0.04 4.32 4.47 1ueiA1 THR 106 HG23 0.08 -0.01 0.11 -0.04 1.22 1.36 1ueiA1 VAL 107 H -0.05 0.54 0.24 -0.55 8.24 8.43 1ueiA1 VAL 107 HA -0.02 0.19 0.98 -0.75 4.13 4.53 1ueiA1 VAL 107 HB 0.03 -0.04 0.10 -0.04 2.12 2.16 1ueiA1 VAL 107 HG13 0.01 0.09 -0.30 -0.04 0.97 0.73 1ueiA1 VAL 107 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1ueiA1 GLN 108 H -0.00 0.18 0.17 -0.55 8.47 8.27 1ueiA1 GLN 108 HA -0.05 0.15 0.72 -0.75 4.36 4.44 1ueiA1 GLN 108 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.14 1ueiA1 GLN 108 HB3 -0.02 0.01 -0.10 -0.04 2.02 1.87 1ueiA1 GLN 108 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.26 1ueiA1 GLN 108 HG3 -0.03 -0.04 -0.12 -0.04 2.39 2.15 1ueiA1 GLN 108 HE21 -0.05 0.02 -0.18 -0.04 6.97 6.72 1ueiA1 GLN 108 HE22 -0.02 0.00 -0.13 -0.04 7.69 7.50 1ueiA1 ILE 109 H -0.04 0.39 0.25 -0.55 8.25 8.30 1ueiA1 ILE 109 HA -0.06 0.20 0.96 -0.75 4.18 4.53 1ueiA1 ILE 109 HB -0.01 0.07 0.08 -0.04 1.89 1.99 1ueiA1 ILE 109 HG12 0.21 0.01 -0.09 -0.04 1.49 1.58 1ueiA1 ILE 109 HG13 0.06 -0.04 -0.66 -0.04 1.21 0.52 1ueiA1 ILE 109 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 1ueiA1 ILE 109 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.85 1ueiA1 PRO 110 HA -0.11 0.11 0.54 -0.51 4.44 4.48 1ueiA1 PRO 110 HB2 -0.16 0.10 0.04 -0.04 2.28 2.21 1ueiA1 PRO 110 HB3 -0.13 -0.02 0.10 -0.04 2.02 1.93 1ueiA1 PRO 110 HG2 -0.85 0.14 -0.05 -0.04 2.03 1.23 1ueiA1 PRO 110 HG3 -0.50 -0.05 0.03 -0.04 2.03 1.47 1ueiA1 PRO 110 HD2 -0.65 0.07 0.19 -0.04 3.68 3.25 1ueiA1 PRO 110 HD3 -0.20 0.13 0.12 -0.04 3.65 3.65 1ueiA1 VAL 111 H -0.06 0.32 0.22 -0.55 8.24 8.17 1ueiA1 VAL 111 HA -0.04 0.09 0.90 -0.75 4.13 4.32 1ueiA1 VAL 111 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1ueiA1 VAL 111 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1ueiA1 VAL 111 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.70 1ueiA1 TYR 112 H 0.01 0.13 0.13 -0.55 8.29 8.02 1ueiA1 TYR 112 HA -0.18 0.15 0.81 -0.75 4.56 4.59 1ueiA1 TYR 112 HB2 -0.14 0.13 -0.04 -0.04 3.06 2.96 1ueiA1 TYR 112 HB3 -0.40 -0.08 -0.05 -0.04 2.98 2.41 1ueiA1 TYR 112 HD2 -0.77 -0.03 -0.26 -0.04 7.15 6.05 1ueiA1 TYR 112 HE2 -0.39 0.03 -0.25 -0.04 6.85 6.20 1ueiA1 ASP 113 H -0.80 0.52 0.16 -0.55 8.40 7.73 1ueiA1 ASP 113 HA -0.34 0.18 1.01 -0.75 4.63 4.73 1ueiA1 ASP 113 HB2 -0.23 0.08 0.03 -0.04 2.71 2.55 1ueiA1 ASP 113 HB3 -0.35 0.07 0.24 -0.04 2.70 2.62 1ueiA1 PHE 114 H -0.24 0.27 0.12 -0.55 8.34 7.95 1ueiA1 PHE 114 HA -0.50 0.08 0.47 -0.75 4.62 3.91 1ueiA1 PHE 114 HB2 -0.16 0.08 0.09 -0.04 3.15 3.12 1ueiA1 PHE 114 HB3 -0.20 0.06 0.07 -0.04 3.06 2.95 1ueiA1 PHE 114 HD2 -0.10 0.05 0.01 -0.04 7.28 7.20 1ueiA1 PHE 114 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.32 1ueiA1 PHE 114 HZ 0.20 -0.10 -0.05 -0.04 7.32 7.33 1ueiA1 VAL 115 H -0.18 0.02 -0.17 -0.55 8.24 7.36 1ueiA1 VAL 115 HA -0.19 0.40 0.58 -0.75 4.13 4.17 1ueiA1 VAL 115 HB -0.12 -0.08 -0.00 -0.04 2.12 1.88 1ueiA1 VAL 115 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.85 1ueiA1 VAL 115 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.72 1ueiA1 SER 116 H -0.33 0.02 -0.24 -0.55 8.46 7.36 1ueiA1 SER 116 HA -0.14 0.29 0.90 -0.75 4.49 4.78 1ueiA1 SER 116 HB2 -0.19 -0.05 0.01 -0.04 3.95 3.68 1ueiA1 SER 116 HB3 -0.11 0.01 0.04 -0.04 3.93 3.83 1ueiA1 HIS 117 H -0.58 0.14 -0.09 -0.55 8.41 7.33 1ueiA1 HIS 117 HA -0.45 -0.02 0.29 -0.75 4.63 3.70 1ueiA1 HIS 117 HB2 -0.07 0.20 0.05 -0.04 3.26 3.40 1ueiA1 HIS 117 HB3 0.02 -0.09 0.17 -0.04 3.20 3.25 1ueiA1 HIS 117 HD2 -0.56 -0.08 0.01 -0.04 6.97 6.29 1ueiA1 HIS 117 HE1 0.02 0.07 -0.14 -0.04 7.75 7.65 1ueiA1 SER 118 H -0.55 0.25 -0.01 -0.55 8.46 7.61 1ueiA1 SER 118 HA 0.01 0.12 0.82 -0.75 4.49 4.68 1ueiA1 SER 118 HB2 -0.07 0.06 -0.08 -0.04 3.95 3.82 1ueiA1 SER 118 HB3 -0.06 0.14 -0.16 -0.04 3.93 3.81 1ueiA1 ARG 119 H 0.06 0.13 0.13 -0.55 8.46 8.23 1ueiA1 ARG 119 HA 0.08 0.06 0.60 -0.75 4.34 4.33 1ueiA1 ARG 119 HB2 0.11 0.03 0.03 -0.04 1.90 2.03 1ueiA1 ARG 119 HB3 0.04 -0.07 0.15 -0.04 1.80 1.88 1ueiA1 ARG 119 HG2 -0.00 0.22 -0.14 -0.04 1.67 1.70 1ueiA1 ARG 119 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1ueiA1 ARG 119 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.12 1ueiA1 ARG 119 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.16 1ueiA1 LYS 120 H -0.05 0.63 0.43 -0.55 8.42 8.87 1ueiA1 LYS 120 HA -0.06 0.02 0.50 -0.75 4.32 4.03 1ueiA1 LYS 120 HB2 -0.05 0.15 0.15 -0.04 1.87 2.07 1ueiA1 LYS 120 HB3 -0.05 -0.20 0.12 -0.04 1.79 1.63 1ueiA1 LYS 120 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.33 1ueiA1 LYS 120 HG3 -0.12 0.03 -0.03 -0.04 1.46 1.29 1ueiA1 LYS 120 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.54 1ueiA1 LYS 120 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1ueiA1 LYS 120 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1ueiA1 LYS 120 HE3 -0.11 -0.05 -0.05 -0.04 2.99 2.74 1ueiA1 GLU 121 H -0.03 0.06 0.19 -0.55 8.60 8.26 1ueiA1 GLU 121 HA -0.02 0.13 0.49 -0.75 4.29 4.13 1ueiA1 GLU 122 H -0.03 -0.07 -0.06 -0.55 8.60 7.90 1ueiA1 GLU 122 HA -0.02 0.05 0.45 -0.75 4.29 4.02 1ueiA1 GLU 122 HB2 -0.02 0.10 0.05 -0.04 2.09 2.18 1ueiA1 GLU 122 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 1ueiA1 GLU 122 HG2 -0.03 -0.13 0.03 -0.04 2.34 2.16 1ueiA1 GLU 122 HG3 -0.03 0.05 -0.19 -0.04 2.34 2.13 1ueiA1 THR 123 H -0.02 0.14 0.21 -0.55 8.28 8.06 1ueiA1 THR 123 HA -0.04 0.25 0.87 -0.75 4.39 4.72 1ueiA1 THR 123 HB -0.02 -0.05 -0.02 -0.04 4.32 4.18 1ueiA1 THR 123 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 1ueiA1 VAL 124 H -0.04 0.57 0.27 -0.55 8.24 8.49 1ueiA1 VAL 124 HA -0.02 0.13 1.02 -0.75 4.13 4.50 1ueiA1 VAL 124 HB -0.02 0.06 0.08 -0.04 2.12 2.20 1ueiA1 VAL 124 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1ueiA1 VAL 124 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.70 1ueiA1 THR 125 H -0.05 0.12 0.15 -0.55 8.28 7.95 1ueiA1 THR 125 HA -0.14 0.21 0.72 -0.75 4.39 4.43 1ueiA1 THR 125 HB -0.19 -0.03 0.10 -0.04 4.32 4.16 1ueiA1 THR 125 HG23 -0.66 0.01 -0.17 -0.04 1.22 0.36 1ueiA1 VAL 126 H -0.19 0.73 0.27 -0.55 8.24 8.50 1ueiA1 VAL 126 HA -0.07 0.12 0.93 -0.75 4.13 4.36 1ueiA1 VAL 126 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1ueiA1 VAL 126 HG13 0.05 0.02 -0.16 -0.04 0.97 0.85 1ueiA1 VAL 126 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 1ueiA1 TYR 127 H 0.02 0.10 0.05 -0.55 8.29 7.91 1ueiA1 TYR 127 HA 0.03 0.02 0.53 -0.75 4.56 4.38 1ueiA1 TYR 127 HB2 0.03 0.04 0.04 -0.04 3.06 3.13 1ueiA1 TYR 127 HB3 0.02 0.05 0.11 -0.04 2.98 3.13 1ueiA1 TYR 127 HD2 0.02 0.04 0.02 -0.04 7.15 7.18 1ueiA1 TYR 127 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1ueiA1 PRO 128 HA 0.08 0.10 0.26 -0.51 4.44 4.36 1ueiA1 PRO 128 HB2 0.08 -0.06 -0.02 -0.04 2.28 2.23 1ueiA1 PRO 128 HB3 0.06 0.11 0.07 -0.04 2.02 2.22 1ueiA1 PRO 128 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 1ueiA1 PRO 128 HG3 0.07 0.21 -0.15 -0.04 2.03 2.12 1ueiA1 PRO 128 HD2 0.20 0.04 0.15 -0.04 3.68 4.03 1ueiA1 PRO 128 HD3 0.16 0.01 0.19 -0.04 3.65 3.97 1ueiA1 ALA 129 H 0.07 0.36 0.17 -0.55 8.40 8.45 1ueiA1 ALA 129 HA 0.07 0.02 0.49 -0.75 4.34 4.17 1ueiA1 ALA 129 HB3 0.08 0.06 -0.20 -0.04 1.41 1.30 1ueiA1 ASP 130 H 0.06 0.41 0.33 -0.55 8.40 8.66 1ueiA1 ASP 130 HA 0.07 0.19 0.75 -0.75 4.63 4.89 1ueiA1 ASP 130 HB2 0.05 -0.01 0.20 -0.04 2.71 2.91 1ueiA1 ASP 130 HB3 0.05 0.05 0.11 -0.04 2.70 2.87 1ueiA1 VAL 131 H 0.09 0.42 0.27 -0.55 8.24 8.47 1ueiA1 VAL 131 HA 0.20 0.29 1.02 -0.75 4.13 4.89 1ueiA1 VAL 131 HB 0.10 -0.06 0.05 -0.04 2.12 2.16 1ueiA1 VAL 131 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 1ueiA1 VAL 131 HG23 0.13 0.00 -0.15 -0.04 0.95 0.89 1ueiA1 VAL 132 H 0.13 0.78 0.26 -0.55 8.24 8.86 1ueiA1 VAL 132 HA 0.10 0.20 1.06 -0.75 4.13 4.74 1ueiA1 VAL 132 HB 0.09 -0.01 -0.03 -0.04 2.12 2.13 1ueiA1 VAL 132 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.82 1ueiA1 VAL 132 HG23 0.08 0.01 -0.34 -0.04 0.95 0.67 1ueiA1 LEU 133 H 0.10 0.65 0.37 -0.55 8.37 8.94 1ueiA1 LEU 133 HA 0.06 0.32 1.00 -0.75 4.35 4.98 1ueiA1 LEU 133 HB2 0.05 -0.07 0.19 -0.04 1.64 1.77 1ueiA1 LEU 133 HB3 0.03 -0.07 0.01 -0.04 1.64 1.56 1ueiA1 LEU 133 HG 0.08 0.01 -0.19 -0.04 1.64 1.50 1ueiA1 LEU 133 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.82 1ueiA1 LEU 133 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1ueiA1 PHE 134 H 0.06 0.77 0.39 -0.55 8.34 9.01 1ueiA1 PHE 134 HA 0.01 0.34 0.99 -0.75 4.62 5.20 1ueiA1 PHE 134 HB2 0.09 0.08 -0.15 -0.04 3.15 3.13 1ueiA1 PHE 134 HB3 -0.12 -0.02 0.11 -0.04 3.06 2.99 1ueiA1 PHE 134 HD2 0.06 0.02 -0.18 -0.04 7.28 7.14 1ueiA1 PHE 134 HE2 -0.12 -0.01 -0.22 -0.04 7.38 7.00 1ueiA1 PHE 134 HZ -0.32 -0.04 -0.15 -0.04 7.32 6.77 1ueiA1 GLU 135 H -0.39 0.51 0.37 -0.55 8.60 8.54 1ueiA1 GLU 135 HA -0.26 0.54 1.29 -0.75 4.29 5.11 1ueiA1 GLU 135 HB2 -0.15 -0.09 -0.09 -0.04 2.09 1.71 1ueiA1 GLU 135 HB3 -0.12 0.08 -0.13 -0.04 1.99 1.77 1ueiA1 GLU 135 HG2 -0.08 0.02 -0.16 -0.04 2.34 2.08 1ueiA1 GLU 135 HG3 -0.16 0.18 0.15 -0.04 2.34 2.47 1ueiA1 GLY 136 H -0.29 0.73 0.42 -0.55 8.43 8.74 1ueiA1 GLY 136 HA2 -0.15 0.01 0.55 -0.51 4.01 3.91 1ueiA1 GLY 136 HA3 -0.31 0.01 0.35 -0.51 4.01 3.56 1ueiA1 ILE 137 H -0.01 0.15 0.13 -0.55 8.25 7.97 1ueiA1 ILE 137 HA -0.06 0.28 0.50 -0.75 4.18 4.15 1ueiA1 ILE 137 HB 0.15 0.04 0.09 -0.04 1.89 2.13 1ueiA1 ILE 137 HG12 0.26 -0.10 0.08 -0.04 1.49 1.69 1ueiA1 ILE 137 HG13 0.16 0.06 -0.14 -0.04 1.21 1.25 1ueiA1 ILE 137 HG23 0.10 0.01 -0.03 -0.04 0.93 0.97 1ueiA1 ILE 137 HD13 0.36 0.05 -0.01 -0.04 0.88 1.24 1ueiA1 LEU 138 H -0.26 -0.00 -0.46 -0.55 8.37 7.09 1ueiA1 LEU 138 HA -0.00 0.27 0.84 -0.75 4.35 4.70 1ueiA1 LEU 138 HB2 -0.32 -0.01 -0.05 -0.04 1.64 1.22 1ueiA1 LEU 138 HB3 -0.07 -0.02 0.15 -0.04 1.64 1.66 1ueiA1 LEU 138 HG 0.06 -0.09 -0.48 -0.04 1.64 1.10 1ueiA1 LEU 138 HD13 -0.11 0.05 -0.26 -0.04 0.93 0.56 1ueiA1 LEU 138 HD23 0.11 0.04 -0.12 -0.04 0.89 0.88 1ueiA1 ALA 139 H -0.23 0.38 -0.15 -0.55 8.40 7.85 1ueiA1 ALA 139 HA 0.14 0.07 0.32 -0.75 4.34 4.11 1ueiA1 ALA 139 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1ueiA1 PHE 140 H 0.03 0.02 -0.38 -0.55 8.34 7.45 1ueiA1 PHE 140 HA 0.13 0.26 0.67 -0.75 4.62 4.93 1ueiA1 PHE 140 HB2 0.20 -0.03 -0.11 -0.04 3.15 3.17 1ueiA1 PHE 140 HB3 0.07 0.10 0.02 -0.04 3.06 3.21 1ueiA1 PHE 140 HD2 0.25 0.13 -0.48 -0.04 7.28 7.14 1ueiA1 PHE 140 HE2 -0.03 -0.06 -0.36 -0.04 7.38 6.88 1ueiA1 PHE 140 HZ -0.02 0.14 -0.17 -0.04 7.32 7.23 1ueiA1 TYR 141 H 0.24 0.13 -0.39 -0.55 8.29 7.72 1ueiA1 TYR 141 HA 0.08 0.12 0.34 -0.75 4.56 4.35 1ueiA1 TYR 141 HB2 0.02 -0.04 0.11 -0.04 3.06 3.12 1ueiA1 TYR 141 HB3 -0.02 -0.10 0.13 -0.04 2.98 2.96 1ueiA1 TYR 141 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 1ueiA1 TYR 141 HE2 0.19 0.03 0.03 -0.04 6.85 7.06 1ueiA1 SER 142 H 0.17 0.10 -0.06 -0.55 8.46 8.12 1ueiA1 SER 142 HA -0.01 0.06 0.49 -0.75 4.49 4.28 1ueiA1 SER 142 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 1ueiA1 SER 142 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 1ueiA1 GLN 143 H -0.11 0.16 0.20 -0.55 8.47 8.16 1ueiA1 GLN 143 HA -0.20 0.20 0.36 -0.75 4.36 3.96 1ueiA1 GLN 143 HB2 -0.15 0.09 0.11 -0.04 2.15 2.16 1ueiA1 GLN 143 HB3 -0.10 -0.07 0.10 -0.04 2.02 1.91 1ueiA1 GLN 143 HG2 -0.10 -0.00 -0.29 -0.04 2.40 1.97 1ueiA1 GLN 143 HG3 -0.14 0.04 0.04 -0.04 2.39 2.29 1ueiA1 GLN 143 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 1ueiA1 GLN 143 HE22 -0.07 0.04 -0.01 -0.04 7.69 7.61 1ueiA1 GLU 144 H -0.09 0.01 -0.19 -0.55 8.60 7.77 1ueiA1 GLU 144 HA -0.12 0.14 0.37 -0.75 4.29 3.93 1ueiA1 VAL 145 H -0.14 -0.03 -0.25 -0.55 8.24 7.27 1ueiA1 VAL 145 HA -0.36 0.08 0.28 -0.75 4.13 3.39 1ueiA1 VAL 145 HB -0.09 0.09 0.02 -0.04 2.12 2.10 1ueiA1 VAL 145 HG13 -0.25 0.01 -0.15 -0.04 0.97 0.54 1ueiA1 VAL 145 HG23 -0.16 -0.04 -0.03 -0.04 0.95 0.67 1ueiA1 ARG 146 H -0.16 0.49 -0.24 -0.55 8.46 8.00 1ueiA1 ARG 146 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 1ueiA1 ARG 146 HB2 -0.13 0.12 -0.07 -0.04 1.90 1.78 1ueiA1 ARG 146 HB3 -0.21 0.02 0.07 -0.04 1.80 1.63 1ueiA1 ARG 146 HG2 -0.18 0.03 -0.12 -0.04 1.67 1.36 1ueiA1 ARG 146 HG3 -0.19 -0.10 0.01 -0.04 1.67 1.34 1ueiA1 ARG 146 HD2 -0.39 -0.02 -0.06 -0.04 3.22 2.70 1ueiA1 ARG 146 HD3 -0.77 -0.03 -0.03 -0.04 3.22 2.34 1ueiA1 ASP 147 H -0.21 0.51 -0.27 -0.55 8.40 7.88 1ueiA1 ASP 147 HA -0.14 0.09 0.47 -0.75 4.63 4.30 1ueiA1 ASP 147 HB2 -0.15 0.09 0.09 -0.04 2.71 2.70 1ueiA1 ASP 147 HB3 -0.11 -0.04 0.10 -0.04 2.70 2.61 1ueiA1 LEU 148 H -0.48 0.42 -0.56 -0.55 8.37 7.19 1ueiA1 LEU 148 HA -0.23 0.08 0.54 -0.75 4.35 3.99 1ueiA1 LEU 148 HB2 -0.57 0.19 0.14 -0.04 1.64 1.36 1ueiA1 LEU 148 HB3 -0.53 -0.08 -0.05 -0.04 1.64 0.94 1ueiA1 LEU 148 HG -0.21 0.02 -0.03 -0.04 1.64 1.38 1ueiA1 LEU 148 HD13 -0.17 0.03 -0.08 -0.04 0.93 0.66 1ueiA1 LEU 148 HD23 -0.27 -0.05 -0.11 -0.04 0.89 0.42 1ueiA1 PHE 149 H -0.33 0.36 -0.32 -0.55 8.34 7.50 1ueiA1 PHE 149 HA -0.14 0.07 0.68 -0.75 4.62 4.47 1ueiA1 PHE 149 HB2 -0.14 0.12 0.05 -0.04 3.15 3.15 1ueiA1 PHE 149 HB3 -0.09 -0.02 0.03 -0.04 3.06 2.94 1ueiA1 PHE 149 HD2 -0.06 0.05 -0.17 -0.04 7.28 7.06 1ueiA1 PHE 149 HE2 0.05 0.09 -0.18 -0.04 7.38 7.29 1ueiA1 PHE 149 HZ -0.03 -0.13 -0.12 -0.04 7.32 7.00 1ueiA1 GLN 150 H -0.19 0.61 0.38 -0.55 8.47 8.72 1ueiA1 GLN 150 HA -0.08 0.14 0.67 -0.75 4.36 4.34 1ueiA1 GLN 150 HB2 -0.92 0.02 0.17 -0.04 2.15 1.39 1ueiA1 GLN 150 HB3 -0.22 -0.05 0.13 -0.04 2.02 1.84 1ueiA1 GLN 150 HG2 -0.07 0.02 0.02 -0.04 2.40 2.33 1ueiA1 GLN 150 HG3 -0.18 0.02 0.07 -0.04 2.39 2.27 1ueiA1 GLN 150 HE21 0.18 0.05 0.02 -0.04 6.97 7.17 1ueiA1 GLN 150 HE22 0.01 0.07 0.08 -0.04 7.69 7.81 1ueiA1 MET 151 H -0.09 0.24 0.02 -0.55 8.47 8.10 1ueiA1 MET 151 HA -0.02 0.10 0.58 -0.75 4.52 4.43 1ueiA1 MET 151 HB2 0.14 0.16 -0.12 -0.04 2.15 2.29 1ueiA1 MET 151 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.94 1ueiA1 MET 151 HG2 0.03 -0.08 -0.32 -0.04 2.63 2.21 1ueiA1 MET 151 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 1ueiA1 MET 151 HE3 -0.11 -0.00 -0.07 -0.04 2.10 1.88 1ueiA1 LYS 152 H -0.05 0.18 0.18 -0.55 8.42 8.17 1ueiA1 LYS 152 HA -0.08 0.30 1.08 -0.75 4.32 4.87 1ueiA1 LYS 152 HB2 -0.29 0.08 0.10 -0.04 1.87 1.71 1ueiA1 LYS 152 HB3 -1.04 -0.05 -0.11 -0.04 1.79 0.55 1ueiA1 LYS 152 HG2 -0.30 -0.05 -0.06 -0.04 1.46 1.00 1ueiA1 LYS 152 HG3 -0.12 -0.00 -0.44 -0.04 1.46 0.86 1ueiA1 LYS 152 HD2 -1.01 -0.12 -0.13 -0.04 1.69 0.39 1ueiA1 LYS 152 HD3 -0.08 0.12 -0.01 -0.04 1.68 1.67 1ueiA1 LYS 152 HE2 -0.18 0.23 -0.01 -0.04 2.99 2.98 1ueiA1 LYS 152 HE3 -0.15 -0.07 -0.05 -0.04 2.99 2.68 1ueiA1 LEU 153 H 0.24 0.84 0.41 -0.55 8.37 9.31 1ueiA1 LEU 153 HA 0.15 0.31 1.08 -0.75 4.35 5.14 1ueiA1 LEU 153 HB2 0.08 -0.09 0.07 -0.04 1.64 1.66 1ueiA1 LEU 153 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 1ueiA1 LEU 153 HG 0.05 0.05 -0.22 -0.04 1.64 1.48 1ueiA1 LEU 153 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1ueiA1 LEU 153 HD23 0.04 0.03 -0.20 -0.04 0.89 0.71 1ueiA1 PHE 154 H 0.27 0.56 0.33 -0.55 8.34 8.95 1ueiA1 PHE 154 HA 0.09 0.11 0.84 -0.75 4.62 4.90 1ueiA1 PHE 154 HB2 0.27 0.07 -0.13 -0.04 3.15 3.32 1ueiA1 PHE 154 HB3 0.12 -0.01 0.09 -0.04 3.06 3.22 1ueiA1 PHE 154 HD2 0.12 -0.02 -0.43 -0.04 7.28 6.91 1ueiA1 PHE 154 HE2 0.10 0.01 -0.17 -0.04 7.38 7.28 1ueiA1 PHE 154 HZ 0.15 -0.07 -0.10 -0.04 7.32 7.26 1ueiA1 VAL 155 H -0.43 0.80 0.33 -0.55 8.24 8.39 1ueiA1 VAL 155 HA 0.04 0.18 0.80 -0.75 4.13 4.40 1ueiA1 VAL 155 HB -0.17 -0.11 0.05 -0.04 2.12 1.85 1ueiA1 VAL 155 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.60 1ueiA1 VAL 155 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 1ueiA1 ASP 156 H 0.12 0.70 0.18 -0.55 8.40 8.86 1ueiA1 ASP 156 HA 0.26 0.12 0.96 -0.75 4.63 5.22 1ueiA1 ASP 156 HB2 0.22 0.04 -0.11 -0.04 2.71 2.81 1ueiA1 ASP 156 HB3 0.13 -0.08 0.05 -0.04 2.70 2.76 1ueiA1 THR 157 H 0.08 0.23 0.14 -0.55 8.28 8.18 1ueiA1 THR 157 HA 0.03 0.11 1.02 -0.75 4.39 4.80 1ueiA1 THR 157 HB -0.01 -0.03 0.01 -0.04 4.32 4.24 1ueiA1 THR 157 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 1ueiA1 ASP 158 H 0.01 0.14 0.15 -0.55 8.40 8.16 1ueiA1 ASP 158 HA 0.02 0.12 0.45 -0.75 4.63 4.46 1ueiA1 ASP 158 HB2 0.00 -0.00 0.17 -0.04 2.71 2.84 1ueiA1 ASP 158 HB3 0.00 -0.08 0.08 -0.04 2.70 2.66 1ueiA1 ALA 159 H 0.01 0.21 0.22 -0.55 8.40 8.30 1ueiA1 ALA 159 HA -0.05 0.13 0.45 -0.75 4.34 4.11 1ueiA1 ALA 159 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1ueiA1 ASP 160 H -0.01 0.14 -0.06 -0.55 8.40 7.92 1ueiA1 ASP 160 HA -0.05 0.12 0.52 -0.75 4.63 4.46 1ueiA1 ASP 160 HB2 -0.03 0.06 0.04 -0.04 2.71 2.75 1ueiA1 ASP 160 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1ueiA1 THR 161 H -0.03 0.07 -0.40 -0.55 8.28 7.37 1ueiA1 THR 161 HA -0.03 0.09 0.42 -0.75 4.39 4.11 1ueiA1 THR 161 HB -0.02 0.14 0.07 -0.04 4.32 4.48 1ueiA1 THR 161 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.09 1ueiA1 ARG 162 H -0.05 0.42 -0.19 -0.55 8.46 8.09 1ueiA1 ARG 162 HA -0.05 0.16 0.37 -0.75 4.34 4.06 1ueiA1 ARG 162 HB2 -0.07 0.04 0.14 -0.04 1.90 1.98 1ueiA1 ARG 162 HB3 -0.05 0.06 -0.08 -0.04 1.80 1.69 1ueiA1 ARG 162 HG2 -0.06 0.05 -0.40 -0.04 1.67 1.21 1ueiA1 ARG 162 HG3 -0.05 -0.06 -0.18 -0.04 1.67 1.34 1ueiA1 ARG 162 HD2 -0.08 -0.16 -0.09 -0.04 3.22 2.86 1ueiA1 ARG 162 HD3 -0.07 0.17 -0.47 -0.04 3.22 2.80 1ueiA1 LEU 163 H -0.13 0.53 -0.11 -0.55 8.37 8.12 1ueiA1 LEU 163 HA -0.35 -0.00 0.37 -0.75 4.35 3.61 1ueiA1 LEU 163 HB2 -0.31 0.12 0.14 -0.04 1.64 1.55 1ueiA1 LEU 163 HB3 -0.21 0.06 0.06 -0.04 1.64 1.51 1ueiA1 LEU 163 HG -1.25 -0.01 0.00 -0.04 1.64 0.35 1ueiA1 LEU 163 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 1ueiA1 LEU 163 HD23 -0.40 -0.02 -0.03 -0.04 0.89 0.40 1ueiA1 SER 164 H -0.10 0.51 -0.22 -0.55 8.46 8.10 1ueiA1 SER 164 HA -0.08 -0.01 0.36 -0.75 4.49 4.01 1ueiA1 SER 164 HB2 -0.05 0.10 0.17 -0.04 3.95 4.12 1ueiA1 SER 164 HB3 -0.05 0.11 0.14 -0.04 3.93 4.08 1ueiA1 ARG 165 H -0.06 0.47 -0.26 -0.55 8.46 8.06 1ueiA1 ARG 165 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1ueiA1 ARG 165 HB2 -0.05 0.16 0.18 -0.04 1.90 2.15 1ueiA1 ARG 165 HB3 -0.04 -0.11 0.02 -0.04 1.80 1.62 1ueiA1 ARG 165 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.57 1ueiA1 ARG 165 HG3 -0.04 0.32 0.11 -0.04 1.67 2.01 1ueiA1 ARG 165 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 1ueiA1 ARG 165 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1ueiA1 ARG 166 H -0.08 0.65 -0.05 -0.55 8.46 8.43 1ueiA1 ARG 166 HA -0.05 -0.07 0.37 -0.75 4.34 3.83 1ueiA1 ARG 166 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.85 1ueiA1 ARG 166 HB3 -0.13 0.16 0.20 -0.04 1.80 1.99 1ueiA1 ARG 166 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 1ueiA1 ARG 166 HG3 -0.02 0.01 -0.31 -0.04 1.67 1.31 1ueiA1 ARG 166 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.14 1ueiA1 ARG 166 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.12 1ueiA1 VAL 167 H -0.09 0.70 -0.18 -0.55 8.24 8.12 1ueiA1 VAL 167 HA -0.04 -0.02 0.36 -0.75 4.13 3.67 1ueiA1 VAL 167 HB -0.06 0.18 0.14 -0.04 2.12 2.34 1ueiA1 VAL 167 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1ueiA1 VAL 167 HG23 -0.09 0.01 -0.00 -0.04 0.95 0.83 1ueiA1 LEU 168 H -0.05 0.50 -0.03 -0.55 8.37 8.25 1ueiA1 LEU 168 HA -0.03 0.05 0.55 -0.75 4.35 4.17 1ueiA1 LEU 168 HB2 -0.04 0.07 0.18 -0.04 1.64 1.81 1ueiA1 LEU 168 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1ueiA1 LEU 168 HG -0.04 0.12 0.10 -0.04 1.64 1.78 1ueiA1 LEU 168 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1ueiA1 LEU 168 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1ueiA1 ARG 169 H -0.05 0.76 -0.02 -0.55 8.46 8.59 1ueiA1 ARG 169 HA -0.05 0.03 0.48 -0.75 4.34 4.05 1ueiA1 ARG 169 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.87 1ueiA1 ARG 169 HB3 -0.07 0.08 0.09 -0.04 1.80 1.86 1ueiA1 ARG 169 HG2 -0.10 -0.03 -0.19 -0.04 1.67 1.31 1ueiA1 ARG 169 HG3 -0.07 -0.00 0.00 -0.04 1.67 1.56 1ueiA1 ARG 169 HD2 -0.14 -0.02 -0.06 -0.04 3.22 2.96 1ueiA1 ARG 169 HD3 -0.08 -0.06 -0.05 -0.04 3.22 2.98 1ueiA1 ASP 170 H -0.05 0.68 -0.08 -0.55 8.40 8.40 1ueiA1 ASP 170 HA -0.07 0.01 0.42 -0.75 4.63 4.23 1ueiA1 ASP 170 HB2 -0.03 0.13 0.13 -0.04 2.71 2.90 1ueiA1 ASP 170 HB3 -0.01 -0.03 -0.12 -0.04 2.70 2.49 1ueiA1 ILE 171 H -0.03 0.46 -0.18 -0.55 8.25 7.94 1ueiA1 ILE 171 HA -0.02 0.11 0.49 -0.75 4.18 4.01 1ueiA1 ILE 171 HB -0.02 0.07 0.21 -0.04 1.89 2.10 1ueiA1 ILE 171 HG12 -0.01 0.10 0.08 -0.04 1.49 1.62 1ueiA1 ILE 171 HG13 -0.01 0.06 0.07 -0.04 1.21 1.28 1ueiA1 ILE 171 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1ueiA1 ILE 171 HD13 -0.01 -0.05 0.04 -0.04 0.88 0.81 1ueiA1 SER 172 H -0.03 0.48 -0.14 -0.55 8.46 8.23 1ueiA1 SER 172 HA -0.02 0.08 0.57 -0.75 4.49 4.36 1ueiA1 SER 172 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 1ueiA1 SER 172 HB3 -0.03 0.19 0.27 -0.04 3.93 4.32 1ueiA1 GLU 173 H -0.04 0.67 0.11 -0.55 8.60 8.79 1ueiA1 GLU 173 HA -0.03 0.22 0.95 -0.75 4.29 4.68 1ueiA1 GLU 173 HB2 -0.06 0.05 0.08 -0.04 2.09 2.12 1ueiA1 GLU 173 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.98 1ueiA1 GLU 173 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.26 1ueiA1 GLU 173 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.23 1ueiA1 ARG 174 H -0.05 0.35 -0.09 -0.55 8.46 8.12 1ueiA1 ARG 174 HA -0.03 0.13 0.89 -0.75 4.34 4.57 1ueiA1 ARG 174 HB2 -0.07 0.03 0.07 -0.04 1.90 1.90 1ueiA1 ARG 174 HB3 -0.06 0.05 0.02 -0.04 1.80 1.77 1ueiA1 ARG 174 HG2 -0.08 -0.02 -0.19 -0.04 1.67 1.34 1ueiA1 ARG 174 HG3 -0.13 -0.03 -0.31 -0.04 1.67 1.16 1ueiA1 ARG 174 HD2 -0.23 -0.03 -0.09 -0.04 3.22 2.83 1ueiA1 ARG 174 HD3 -0.35 0.02 -0.03 -0.04 3.22 2.82 1ueiA1 GLY 175 H -0.03 0.12 -0.30 -0.55 8.43 7.68 1ueiA1 GLY 175 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 1ueiA1 GLY 175 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.78 1ueiA1 ARG 176 H -0.01 0.23 0.04 -0.55 8.46 8.16 1ueiA1 ARG 176 HA 0.01 0.23 0.91 -0.75 4.34 4.74 1ueiA1 ARG 176 HB2 0.01 -0.14 -0.27 -0.04 1.90 1.47 1ueiA1 ARG 176 HB3 0.04 -0.07 0.02 -0.04 1.80 1.74 1ueiA1 ARG 176 HG2 -0.01 0.38 -0.57 -0.04 1.67 1.43 1ueiA1 ARG 176 HG3 -0.02 -0.04 -0.42 -0.04 1.67 1.15 1ueiA1 ARG 176 HD2 0.05 -0.16 -0.08 -0.04 3.22 3.00 1ueiA1 ARG 176 HD3 0.10 0.02 -0.03 -0.04 3.22 3.28 1ueiA1 ASP 177 H 0.03 0.20 0.14 -0.55 8.40 8.22 1ueiA1 ASP 177 HA 0.01 0.21 0.90 -0.75 4.63 5.00 1ueiA1 ASP 177 HB2 0.03 -0.07 0.10 -0.04 2.71 2.73 1ueiA1 ASP 177 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 1ueiA1 LEU 178 H 0.01 0.24 0.17 -0.55 8.37 8.25 1ueiA1 LEU 178 HA 0.01 0.08 0.37 -0.75 4.35 4.05 1ueiA1 LEU 178 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 1ueiA1 LEU 178 HB3 0.01 -0.05 0.19 -0.04 1.64 1.74 1ueiA1 LEU 178 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1ueiA1 LEU 178 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 1ueiA1 LEU 178 HD23 -0.01 0.02 0.01 -0.04 0.89 0.88 1ueiA1 GLU 179 H 0.02 0.15 -0.06 -0.55 8.60 8.16 1ueiA1 GLU 179 HA 0.03 0.04 0.38 -0.75 4.29 3.98 1ueiA1 GLU 179 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1ueiA1 GLU 179 HB3 0.03 0.09 0.00 -0.04 1.99 2.06 1ueiA1 GLU 179 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1ueiA1 GLU 179 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1ueiA1 GLN 180 H 0.04 0.15 -0.34 -0.55 8.47 7.78 1ueiA1 GLN 180 HA 0.07 0.13 0.47 -0.75 4.36 4.28 1ueiA1 ILE 181 H 0.05 0.49 -0.09 -0.55 8.25 8.14 1ueiA1 ILE 181 HA 0.10 0.05 0.44 -0.75 4.18 4.02 1ueiA1 ILE 181 HB 0.02 0.07 0.21 -0.04 1.89 2.16 1ueiA1 ILE 181 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.35 1ueiA1 ILE 181 HG13 0.03 0.37 -0.19 -0.04 1.21 1.39 1ueiA1 ILE 181 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 1ueiA1 ILE 181 HD13 -0.00 -0.02 -0.22 -0.04 0.88 0.60 1ueiA1 LEU 182 H 0.04 0.63 0.10 -0.55 8.37 8.60 1ueiA1 LEU 182 HA 0.09 -0.04 0.37 -0.75 4.35 4.00 1ueiA1 LEU 182 HB2 0.04 0.09 0.08 -0.04 1.64 1.80 1ueiA1 LEU 182 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 1ueiA1 LEU 182 HG 0.01 0.14 0.04 -0.04 1.64 1.79 1ueiA1 LEU 182 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1ueiA1 LEU 182 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1ueiA1 SER 183 H 0.08 0.45 -0.34 -0.55 8.46 8.11 1ueiA1 SER 183 HA 0.07 -0.01 0.45 -0.75 4.49 4.24 1ueiA1 SER 183 HB2 0.06 -0.03 0.14 -0.04 3.95 4.08 1ueiA1 SER 183 HB3 0.08 0.11 0.22 -0.04 3.93 4.30 1ueiA1 GLN 184 H 0.15 0.54 -0.07 -0.55 8.47 8.54 1ueiA1 GLN 184 HA 0.31 0.16 0.55 -0.75 4.36 4.63 1ueiA1 GLN 184 HB2 0.20 0.11 0.30 -0.04 2.15 2.72 1ueiA1 GLN 184 HB3 0.19 0.07 0.28 -0.04 2.02 2.52 1ueiA1 GLN 184 HG2 0.26 -0.20 -0.13 -0.04 2.40 2.29 1ueiA1 GLN 184 HG3 0.26 0.06 0.07 -0.04 2.39 2.74 1ueiA1 GLN 184 HE21 0.28 0.02 0.02 -0.04 6.97 7.25 1ueiA1 GLN 184 HE22 0.29 -0.15 0.02 -0.04 7.69 7.81 1ueiA1 TYR 185 H 0.25 0.69 -0.10 -0.55 8.29 8.57 1ueiA1 TYR 185 HA 0.11 -0.13 0.48 -0.75 4.56 4.27 1ueiA1 TYR 185 HB2 0.05 0.07 0.07 -0.04 3.06 3.20 1ueiA1 TYR 185 HB3 0.04 0.12 0.17 -0.04 2.98 3.27 1ueiA1 TYR 185 HD2 0.03 0.05 -0.07 -0.04 7.15 7.12 1ueiA1 TYR 185 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 1ueiA1 ILE 186 H 0.18 0.70 0.03 -0.55 8.25 8.61 1ueiA1 ILE 186 HA 0.03 -0.05 0.42 -0.75 4.18 3.82 1ueiA1 ILE 186 HB 0.05 0.12 0.16 -0.04 1.89 2.18 1ueiA1 ILE 186 HG12 0.18 0.14 0.15 -0.04 1.49 1.92 1ueiA1 ILE 186 HG13 0.08 -0.03 0.03 -0.04 1.21 1.25 1ueiA1 ILE 186 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1ueiA1 ILE 186 HD13 0.16 -0.03 0.00 -0.04 0.88 0.97 1ueiA1 THR 187 H -0.01 0.49 -0.22 -0.55 8.28 7.99 1ueiA1 THR 187 HA -0.22 0.08 0.58 -0.75 4.39 4.07 1ueiA1 THR 187 HB -0.23 0.06 0.13 -0.04 4.32 4.24 1ueiA1 THR 187 HG23 -0.87 -0.03 -0.04 -0.04 1.22 0.23 1ueiA1 PHE 188 H 0.06 0.55 -0.03 -0.55 8.34 8.36 1ueiA1 PHE 188 HA 0.01 0.24 1.13 -0.75 4.62 5.24 1ueiA1 PHE 188 HB2 0.03 0.12 0.16 -0.04 3.15 3.42 1ueiA1 PHE 188 HB3 0.01 -0.22 -0.04 -0.04 3.06 2.77 1ueiA1 PHE 188 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.21 1ueiA1 PHE 188 HE2 -0.04 0.05 -0.08 -0.04 7.38 7.26 1ueiA1 PHE 188 HZ -0.05 0.07 -0.14 -0.04 7.32 7.17 1ueiA1 VAL 189 H 0.12 0.38 0.27 -0.55 8.24 8.46 1ueiA1 VAL 189 HA 0.10 -0.04 0.40 -0.75 4.13 3.83 1ueiA1 VAL 189 HB -0.57 0.04 0.26 -0.04 2.12 1.81 1ueiA1 VAL 189 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 1ueiA1 VAL 189 HG23 0.18 0.04 0.01 -0.04 0.95 1.13 1ueiA1 LYS 190 H -0.47 0.65 0.07 -0.55 8.42 8.12 1ueiA1 LYS 190 HA -0.10 -0.07 0.44 -0.75 4.32 3.83 1ueiA1 LYS 190 HB2 -0.44 -0.05 0.06 -0.04 1.87 1.40 1ueiA1 LYS 190 HB3 -0.13 0.21 0.09 -0.04 1.79 1.92 1ueiA1 LYS 190 HG2 0.03 0.03 -0.14 -0.04 1.46 1.34 1ueiA1 LYS 190 HG3 0.04 -0.10 0.04 -0.04 1.46 1.40 1ueiA1 LYS 190 HD2 0.13 -0.06 -0.01 -0.04 1.69 1.71 1ueiA1 LYS 190 HD3 0.04 0.09 -0.00 -0.04 1.68 1.76 1ueiA1 LYS 190 HE2 0.08 -0.07 -0.00 -0.04 2.99 2.96 1ueiA1 LYS 190 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 1ueiA1 PRO 191 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1ueiA1 PRO 191 HB2 0.02 0.09 0.03 -0.04 2.28 2.38 1ueiA1 PRO 191 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 1ueiA1 PRO 191 HG2 -0.09 0.26 -0.09 -0.04 2.03 2.08 1ueiA1 PRO 191 HG3 -0.04 -0.02 0.02 -0.04 2.03 1.94 1ueiA1 PRO 191 HD2 -0.05 0.01 -0.59 -0.04 3.68 3.01 1ueiA1 PRO 191 HD3 -0.08 0.10 -0.01 -0.04 3.65 3.61 1ueiA1 ALA 192 H 0.12 0.70 -0.18 -0.55 8.40 8.49 1ueiA1 ALA 192 HA 0.26 0.02 0.46 -0.75 4.34 4.32 1ueiA1 ALA 192 HB3 0.28 0.07 0.04 -0.04 1.41 1.76 1ueiA1 PHE 193 H 0.23 0.64 -0.05 -0.55 8.34 8.61 1ueiA1 PHE 193 HA 0.12 -0.09 0.56 -0.75 4.62 4.45 1ueiA1 PHE 193 HB2 0.05 -0.04 0.19 -0.04 3.15 3.31 1ueiA1 PHE 193 HB3 0.02 0.19 0.29 -0.04 3.06 3.51 1ueiA1 PHE 193 HD2 0.08 0.04 0.04 -0.04 7.28 7.41 1ueiA1 PHE 193 HE2 0.14 -0.02 0.01 -0.04 7.38 7.48 1ueiA1 PHE 193 HZ 0.20 0.03 0.03 -0.04 7.32 7.55 1ueiA1 GLU 194 H 0.13 0.60 -0.01 -0.55 8.60 8.77 1ueiA1 GLU 194 HA -0.19 -0.03 0.45 -0.75 4.29 3.77 1ueiA1 GLU 194 HB2 0.01 0.12 0.16 -0.04 2.09 2.35 1ueiA1 GLU 194 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 1ueiA1 GLU 194 HG2 0.08 -0.03 0.05 -0.04 2.34 2.40 1ueiA1 GLU 194 HG3 0.25 -0.06 0.07 -0.04 2.34 2.55 1ueiA1 GLU 195 H -0.11 0.32 -0.27 -0.55 8.60 8.00 1ueiA1 GLU 195 HA -0.22 0.16 0.77 -0.75 4.29 4.24 1ueiA1 GLU 195 HB2 -0.27 -0.04 0.06 -0.04 2.09 1.80 1ueiA1 GLU 195 HB3 -0.43 0.09 0.17 -0.04 1.99 1.78 1ueiA1 GLU 195 HG2 -2.24 -0.02 -0.26 -0.04 2.34 -0.21 1ueiA1 GLU 195 HG3 -0.58 -0.00 0.04 -0.04 2.34 1.76 1ueiA1 PHE 196 H -0.00 0.76 0.16 -0.55 8.34 8.71 1ueiA1 PHE 196 HA 0.15 0.25 1.14 -0.75 4.62 5.40 1ueiA1 PHE 196 HB2 -0.03 0.10 0.19 -0.04 3.15 3.36 1ueiA1 PHE 196 HB3 -0.13 -0.09 0.07 -0.04 3.06 2.87 1ueiA1 PHE 196 HD2 0.03 0.05 0.10 -0.04 7.28 7.42 1ueiA1 PHE 196 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 1ueiA1 PHE 196 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1ueiA1 CYS 197 H 0.10 0.23 0.27 -0.55 8.50 8.54 1ueiA1 CYS 197 HA 0.17 0.08 0.59 -0.75 4.58 4.67 1ueiA1 CYS 197 HB2 0.20 -0.01 0.17 -0.04 2.97 3.29 1ueiA1 CYS 197 HB3 -0.15 -0.03 0.37 -0.04 2.97 3.12 1ueiA1 LEU 198 H -0.67 0.51 0.20 -0.55 8.37 7.86 1ueiA1 LEU 198 HA -0.23 -0.10 0.30 -0.75 4.35 3.56 1ueiA1 LEU 198 HB2 -0.73 0.15 0.11 -0.04 1.64 1.14 1ueiA1 LEU 198 HB3 -0.26 0.13 -0.06 -0.04 1.64 1.40 1ueiA1 LEU 198 HG -0.41 -0.10 0.01 -0.04 1.64 1.11 1ueiA1 LEU 198 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1ueiA1 LEU 198 HD23 -0.14 -0.02 0.02 -0.04 0.89 0.72 1ueiA1 PRO 199 HA -0.11 0.03 0.44 -0.51 4.44 4.29 1ueiA1 PRO 199 HB2 0.05 0.09 -0.07 -0.04 2.28 2.32 1ueiA1 PRO 199 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1ueiA1 PRO 199 HG2 -0.06 0.29 -0.14 -0.04 2.03 2.08 1ueiA1 PRO 199 HG3 -0.09 -0.01 -0.03 -0.04 2.03 1.87 1ueiA1 PRO 199 HD2 -0.03 0.01 -1.04 -0.04 3.68 2.58 1ueiA1 PRO 199 HD3 -0.18 0.16 -0.25 -0.04 3.65 3.34 1ueiA1 THR 200 H 0.12 0.70 -0.19 -0.55 8.28 8.37 1ueiA1 THR 200 HA 0.36 0.10 0.32 -0.75 4.39 4.41 1ueiA1 THR 200 HB 0.62 -0.07 -0.04 -0.04 4.32 4.80 1ueiA1 THR 200 HG23 0.31 0.05 -0.00 -0.04 1.22 1.54 1ueiA1 LYS 201 H -0.21 0.48 -0.46 -0.55 8.42 7.68 1ueiA1 LYS 201 HA -0.27 -0.05 0.28 -0.75 4.32 3.53 1ueiA1 LYS 201 HB2 -1.33 -0.06 0.05 -0.04 1.87 0.49 1ueiA1 LYS 201 HB3 -0.43 0.13 0.01 -0.04 1.79 1.46 1ueiA1 LYS 201 HG2 -0.29 0.05 -0.08 -0.04 1.46 1.11 1ueiA1 LYS 201 HG3 -0.84 -0.11 -0.03 -0.04 1.46 0.44 1ueiA1 LYS 201 HD2 -0.24 0.07 -0.09 -0.04 1.69 1.39 1ueiA1 LYS 201 HD3 -0.16 -0.03 -0.08 -0.04 1.68 1.37 1ueiA1 LYS 201 HE2 -0.26 -0.09 -0.09 -0.04 2.99 2.50 1ueiA1 LYS 201 HE3 -0.53 0.06 -0.02 -0.04 2.99 2.46 1ueiA1 LYS 202 H -0.23 0.41 -0.40 -0.55 8.42 7.64 1ueiA1 LYS 202 HA -0.18 0.03 0.34 -0.75 4.32 3.76 1ueiA1 LYS 202 HB2 -0.26 -0.04 0.09 -0.04 1.87 1.61 1ueiA1 LYS 202 HB3 -0.26 0.01 0.10 -0.04 1.79 1.59 1ueiA1 LYS 202 HG2 -0.73 0.18 0.03 -0.04 1.46 0.89 1ueiA1 LYS 202 HG3 -1.17 0.05 -0.40 -0.04 1.46 -0.10 1ueiA1 LYS 202 HD2 -0.56 -0.02 -0.06 -0.04 1.69 1.00 1ueiA1 LYS 202 HD3 -0.34 -0.03 -0.05 -0.04 1.68 1.22 1ueiA1 LYS 202 HE2 -0.16 -0.06 -0.01 -0.04 2.99 2.72 1ueiA1 LYS 202 HE3 -0.21 -0.03 0.02 -0.04 2.99 2.73 1ueiA1 TYR 203 H -0.07 0.49 -0.45 -0.55 8.29 7.72 1ueiA1 TYR 203 HA -0.07 0.14 0.60 -0.75 4.56 4.47 1ueiA1 TYR 203 HB2 -0.08 0.02 -0.02 -0.04 3.06 2.94 1ueiA1 TYR 203 HB3 -0.16 -0.02 0.04 -0.04 2.98 2.81 1ueiA1 TYR 203 HD2 0.04 0.02 0.02 -0.04 7.15 7.19 1ueiA1 TYR 203 HE2 -0.03 -0.04 -0.07 -0.04 6.85 6.67 1ueiA1 ALA 204 H 0.05 0.31 -0.33 -0.55 8.40 7.89 1ueiA1 ALA 204 HA -0.06 0.01 0.35 -0.75 4.34 3.88 1ueiA1 ALA 204 HB3 0.20 0.01 -0.08 -0.04 1.41 1.49 1ueiA1 ASP 205 H -0.02 0.49 0.39 -0.55 8.40 8.71 1ueiA1 ASP 205 HA -0.02 0.15 0.67 -0.75 4.63 4.68 1ueiA1 ASP 205 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.75 1ueiA1 ASP 205 HB3 -0.05 -0.00 0.12 -0.04 2.70 2.73 1ueiA1 VAL 206 H 0.04 0.30 0.20 -0.55 8.24 8.23 1ueiA1 VAL 206 HA 0.02 0.19 0.74 -0.75 4.13 4.32 1ueiA1 VAL 206 HB 0.03 -0.08 0.01 -0.04 2.12 2.04 1ueiA1 VAL 206 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 1ueiA1 VAL 206 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 1ueiA1 ILE 207 H 0.05 0.24 0.12 -0.55 8.25 8.11 1ueiA1 ILE 207 HA 0.18 0.13 0.94 -0.75 4.18 4.67 1ueiA1 ILE 207 HB 0.05 0.00 0.10 -0.04 1.89 2.00 1ueiA1 ILE 207 HG12 0.06 -0.01 -0.06 -0.04 1.49 1.45 1ueiA1 ILE 207 HG13 0.04 0.02 -0.23 -0.04 1.21 1.00 1ueiA1 ILE 207 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 1ueiA1 ILE 207 HD13 -0.04 0.02 -0.07 -0.04 0.88 0.74 1ueiA1 ILE 208 H 0.16 0.78 0.32 -0.55 8.25 8.96 1ueiA1 ILE 208 HA 0.06 0.33 1.20 -0.75 4.18 5.02 1ueiA1 ILE 208 HB 0.05 -0.15 0.14 -0.04 1.89 1.89 1ueiA1 ILE 208 HG12 0.05 0.08 -0.31 -0.04 1.49 1.27 1ueiA1 ILE 208 HG13 0.08 0.01 -0.30 -0.04 1.21 0.96 1ueiA1 ILE 208 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1ueiA1 ILE 208 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.67 1ueiA1 PRO 209 HA 0.07 0.25 0.76 -0.51 4.44 5.01 1ueiA1 PRO 209 HB2 0.04 0.01 0.06 -0.04 2.28 2.35 1ueiA1 PRO 209 HB3 0.05 0.02 0.10 -0.04 2.02 2.16 1ueiA1 PRO 209 HG2 0.03 0.00 0.10 -0.04 2.03 2.13 1ueiA1 PRO 209 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1ueiA1 PRO 209 HD2 0.05 0.17 0.29 -0.04 3.68 4.15 1ueiA1 PRO 209 HD3 0.06 0.16 -0.07 -0.04 3.65 3.75 1ueiA1 ARG 210 H 0.04 0.32 0.32 -0.55 8.46 8.59 1ueiA1 ARG 210 HA 0.02 -0.06 0.39 -0.75 4.34 3.93 1ueiA1 ARG 210 HB2 0.02 0.31 -0.05 -0.04 1.90 2.14 1ueiA1 ARG 210 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1ueiA1 ARG 210 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 1ueiA1 ARG 210 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 1ueiA1 ARG 210 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1ueiA1 ARG 210 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1ueiA1 GLY 211 H 0.03 0.20 -0.80 -0.55 8.43 7.31 1ueiA1 GLY 211 HA2 0.01 0.08 0.16 -0.51 4.01 3.75 1ueiA1 GLY 211 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 1ueiA1 ALA 212 H -0.00 0.12 0.13 -0.55 8.40 8.10 1ueiA1 ALA 212 HA 0.01 0.07 0.23 -0.75 4.34 3.89 1ueiA1 ALA 212 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1ueiA1 ASP 213 H 0.01 0.28 -0.48 -0.55 8.40 7.65 1ueiA1 ASP 213 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1ueiA1 ASP 213 HB2 0.01 0.19 0.05 -0.04 2.71 2.91 1ueiA1 ASP 213 HB3 0.01 -0.04 0.09 -0.04 2.70 2.71 1ueiA1 ASN 214 H 0.01 0.78 -0.39 -0.55 8.53 8.39 1ueiA1 ASN 214 HA 0.02 0.05 0.60 -0.75 4.76 4.67 1ueiA1 ASN 214 HB2 0.02 0.24 0.07 -0.04 2.88 3.18 1ueiA1 ASN 214 HB3 0.02 0.02 0.13 -0.04 2.79 2.93 1ueiA1 ASN 214 HD21 0.03 -0.02 0.07 -0.04 7.03 7.07 1ueiA1 ASN 214 HD22 0.03 0.28 0.10 -0.04 7.74 8.11 1ueiA1 LEU 215 H 0.01 0.47 -0.12 -0.55 8.37 8.18 1ueiA1 LEU 215 HA 0.02 0.09 0.30 -0.75 4.35 4.01 1ueiA1 LEU 215 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1ueiA1 LEU 215 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1ueiA1 LEU 215 HG 0.01 0.09 0.00 -0.04 1.64 1.70 1ueiA1 LEU 215 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1ueiA1 LEU 215 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1ueiA1 VAL 216 H 0.02 0.09 -0.22 -0.55 8.24 7.58 1ueiA1 VAL 216 HA 0.02 0.12 0.38 -0.75 4.13 3.89 1ueiA1 VAL 216 HB 0.02 -0.05 0.07 -0.04 2.12 2.11 1ueiA1 VAL 216 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1ueiA1 VAL 216 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1ueiA1 ALA 217 H 0.02 0.11 -0.18 -0.55 8.40 7.81 1ueiA1 ALA 217 HA 0.02 0.07 0.40 -0.75 4.34 4.08 1ueiA1 ALA 217 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 1ueiA1 ILE 218 H 0.02 0.52 -0.16 -0.55 8.25 8.08 1ueiA1 ILE 218 HA 0.03 0.01 0.35 -0.75 4.18 3.82 1ueiA1 ILE 218 HB 0.02 0.07 0.02 -0.04 1.89 1.96 1ueiA1 ILE 218 HG12 0.02 -0.07 -0.10 -0.04 1.49 1.31 1ueiA1 ILE 218 HG13 0.02 0.14 -0.07 -0.04 1.21 1.26 1ueiA1 ILE 218 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.72 1ueiA1 ILE 218 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.70 1ueiA1 ASN 219 H 0.02 0.57 -0.27 -0.55 8.53 8.30 1ueiA1 ASN 219 HA 0.02 0.04 0.38 -0.75 4.76 4.46 1ueiA1 ASN 219 HB2 0.02 0.15 0.21 -0.04 2.88 3.22 1ueiA1 ASN 219 HB3 0.02 -0.03 -0.06 -0.04 2.79 2.67 1ueiA1 ASN 219 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1ueiA1 ASN 219 HD22 0.02 0.07 -0.14 -0.04 7.74 7.64 1ueiA1 LEU 220 H 0.03 0.43 -0.17 -0.55 8.37 8.11 1ueiA1 LEU 220 HA 0.04 0.05 0.46 -0.75 4.35 4.15 1ueiA1 LEU 220 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 1ueiA1 LEU 220 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 1ueiA1 LEU 220 HG 0.03 0.26 0.08 -0.04 1.64 1.96 1ueiA1 LEU 220 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1ueiA1 LEU 220 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1ueiA1 ILE 221 H 0.04 0.42 -0.27 -0.55 8.25 7.88 1ueiA1 ILE 221 HA 0.06 0.05 0.41 -0.75 4.18 3.94 1ueiA1 ILE 221 HB 0.04 0.14 0.16 -0.04 1.89 2.19 1ueiA1 ILE 221 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 1ueiA1 ILE 221 HG13 0.03 0.24 0.04 -0.04 1.21 1.48 1ueiA1 ILE 221 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1ueiA1 ILE 221 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.66 1ueiA1 VAL 222 H 0.05 0.66 0.00 -0.55 8.24 8.40 1ueiA1 VAL 222 HA 0.05 0.01 0.32 -0.75 4.13 3.76 1ueiA1 VAL 222 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 1ueiA1 VAL 222 HG13 0.04 0.07 0.02 -0.04 0.97 1.06 1ueiA1 VAL 222 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1ueiA1 GLN 223 H 0.05 0.37 -0.53 -0.55 8.47 7.81 1ueiA1 GLN 223 HA 0.01 0.04 0.45 -0.75 4.36 4.11 1ueiA1 HIS 224 H 0.14 0.43 -0.24 -0.55 8.41 8.19 1ueiA1 HIS 224 HA -0.00 0.00 0.49 -0.75 4.63 4.37 1ueiA1 HIS 224 HB2 0.02 0.06 0.14 -0.04 3.26 3.45 1ueiA1 HIS 224 HB3 0.04 0.10 0.19 -0.04 3.20 3.49 1ueiA1 HIS 224 HD2 0.07 0.03 -0.32 -0.04 6.97 6.71 1ueiA1 HIS 224 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 1ueiA1 ILE 225 H 0.10 0.53 -0.10 -0.55 8.25 8.23 1ueiA1 ILE 225 HA -0.10 0.04 0.39 -0.75 4.18 3.75 1ueiA1 ILE 225 HB 0.02 0.08 0.09 -0.04 1.89 2.04 1ueiA1 ILE 225 HG12 0.24 -0.02 -0.07 -0.04 1.49 1.60 1ueiA1 ILE 225 HG13 0.15 0.25 -0.02 -0.04 1.21 1.55 1ueiA1 ILE 225 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1ueiA1 ILE 225 HD13 0.12 -0.04 -0.16 -0.04 0.88 0.76 1ueiA1 GLN 226 H -0.03 0.53 -0.24 -0.55 8.47 8.19 1ueiA1 GLN 226 HA -0.07 0.02 0.36 -0.75 4.36 3.92 1ueiA1 GLN 226 HB2 -0.02 0.08 0.18 -0.04 2.15 2.34 1ueiA1 GLN 226 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.87 1ueiA1 GLN 226 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 1ueiA1 GLN 226 HG3 -0.01 0.09 0.08 -0.04 2.39 2.50 1ueiA1 GLN 226 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 1ueiA1 GLN 226 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 1ueiA1 ASP 227 H -0.09 0.42 -0.27 -0.55 8.40 7.91 1ueiA1 ASP 227 HA -0.08 -0.01 0.34 -0.75 4.63 4.13 1ueiA1 ASP 227 HB2 -0.21 0.11 0.13 -0.04 2.71 2.70 1ueiA1 ASP 227 HB3 -0.12 -0.08 0.01 -0.04 2.70 2.47 1ueiA1 ILE 228 H -0.23 0.45 -0.20 -0.55 8.25 7.72 1ueiA1 ILE 228 HA -0.14 0.01 0.48 -0.75 4.18 3.77 1ueiA1 ILE 228 HB -0.43 0.10 0.14 -0.04 1.89 1.66 1ueiA1 ILE 228 HG12 -0.14 -0.07 0.05 -0.04 1.49 1.28 1ueiA1 ILE 228 HG13 -0.37 0.19 0.12 -0.04 1.21 1.11 1ueiA1 ILE 228 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.69 1ueiA1 ILE 228 HD13 0.20 -0.03 -0.00 -0.04 0.88 1.02 1ueiA1 LEU 229 H -0.21 0.43 -0.24 -0.55 8.37 7.81 1ueiA1 LEU 229 HA -0.12 0.07 0.43 -0.75 4.35 3.98 1ueiA1 LEU 229 HB2 -0.12 0.11 0.11 -0.04 1.64 1.69 1ueiA1 LEU 229 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.61 1ueiA1 LEU 229 HG -0.09 0.01 0.05 -0.04 1.64 1.57 1ueiA1 LEU 229 HD13 -0.46 0.08 -0.03 -0.04 0.93 0.49 1ueiA1 LEU 229 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.69 1ueiA1 ASN 230 H -0.09 0.22 -1.20 -0.55 8.53 6.91 1ueiA1 ASN 230 HA -0.04 0.14 0.65 -0.75 4.76 4.75 1ueiA1 ASN 230 HB2 -0.05 0.11 0.08 -0.04 2.88 2.97 1ueiA1 ASN 230 HB3 -0.03 -0.12 0.05 -0.04 2.79 2.64 1ueiA1 ASN 230 HD21 -0.04 -0.10 -0.16 -0.04 7.03 6.69 1ueiA1 ASN 230 HD22 -0.04 -0.11 -0.12 -0.04 7.74 7.42