============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 13 0.840 45.241 166.221 6.114 -99.200 -91.000 TYR 19 0.840 33.534 164.841 3.783 -99.200 -91.000 TYR 25 0.840 26.780 166.980 18.381 -99.200 -91.000 HIS 29 0.900 34.558 156.224 19.353 -99.200 -91.000 TYR 32 0.840 36.791 143.641 22.205 -99.200 -91.000 TYR 43 0.840 46.294 149.238 12.419 -99.200 -91.000 PHE 53 1.000 42.481 156.526 17.077 -99.200 -91.000 HIS 54 0.900 38.704 163.717 15.454 -99.200 -91.000 TRP 68 1.040 42.465 169.048 18.610 -99.200 -91.000 TRP6 68 1.020 42.307 166.913 19.609 -99.200 -91.000 TRP 73 1.040 36.266 158.460 7.121 -99.200 -91.000 TRP6 73 1.020 34.166 159.459 6.698 -99.200 -91.000 TYR 93 0.840 46.984 149.675 27.883 -99.200 -91.000 TYR 101 0.840 38.803 151.113 30.703 -99.200 -91.000 TYR 102 0.840 38.661 149.914 35.734 -99.200 -91.000 TYR 119 0.840 38.013 172.555 18.819 -99.200 -91.000 HIS 129 0.900 30.933 153.881 17.518 -99.200 -91.000 TRP 132 1.040 27.731 160.121 17.752 -99.200 -91.000 TRP6 132 1.020 26.391 162.062 17.549 -99.200 -91.000 TYR 136 0.840 27.668 146.824 25.175 -99.200 -91.000 HIS 139 0.900 34.800 146.832 25.587 -99.200 -91.000 TRP 147 1.040 27.919 158.070 29.200 -99.200 -91.000 TRP6 147 1.020 29.849 158.558 27.915 -99.200 -91.000 PHE 150 1.000 34.307 159.908 30.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yb0B1 MET 1 HA 0.03 -0.10 0.19 -0.75 4.52 3.89 1yb0B1 MET 1 HB2 0.04 -0.01 -0.00 -0.04 2.15 2.14 1yb0B1 MET 1 HB3 0.03 -0.02 0.01 -0.04 2.03 2.01 1yb0B1 MET 1 HG2 0.05 -0.01 -0.08 -0.04 2.63 2.55 1yb0B1 MET 1 HG3 0.06 0.08 -0.43 -0.04 2.56 2.23 1yb0B1 MET 1 HE3 0.05 -0.01 -0.24 -0.04 2.10 1.85 1yb0B1 GLU 2 H 0.04 0.04 0.08 -0.55 8.60 8.21 1yb0B1 GLU 2 HA 0.05 0.09 0.44 -0.75 4.29 4.12 1yb0B1 GLU 2 HB2 0.04 0.01 0.10 -0.04 2.09 2.19 1yb0B1 GLU 2 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 1yb0B1 GLU 2 HG2 0.06 0.09 -0.24 -0.04 2.34 2.21 1yb0B1 GLU 2 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 1yb0B1 ILE 3 H 0.10 0.17 0.15 -0.55 8.25 8.12 1yb0B1 ILE 3 HA 0.12 0.14 0.79 -0.75 4.18 4.48 1yb0B1 ILE 3 HB 0.25 -0.02 0.15 -0.04 1.89 2.23 1yb0B1 ILE 3 HG12 0.17 -0.05 -0.09 -0.04 1.49 1.48 1yb0B1 ILE 3 HG13 0.12 0.13 -0.02 -0.04 1.21 1.41 1yb0B1 ILE 3 HG23 0.34 -0.01 -0.23 -0.04 0.93 0.98 1yb0B1 ILE 3 HD13 0.21 -0.00 -0.03 -0.04 0.88 1.01 1yb0B1 ARG 4 H 0.08 0.54 0.33 -0.55 8.46 8.86 1yb0B1 ARG 4 HA 0.05 0.03 0.46 -0.75 4.34 4.13 1yb0B1 ARG 4 HB2 0.05 -0.05 0.12 -0.04 1.90 1.98 1yb0B1 ARG 4 HB3 0.03 0.04 -0.00 -0.04 1.80 1.83 1yb0B1 ARG 4 HG2 0.05 0.10 0.08 -0.04 1.67 1.86 1yb0B1 ARG 4 HG3 0.04 -0.09 0.01 -0.04 1.67 1.60 1yb0B1 ARG 4 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1yb0B1 ARG 4 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1yb0B1 LYS 5 H 0.02 0.13 0.20 -0.55 8.42 8.22 1yb0B1 LYS 5 HA -0.04 0.15 0.79 -0.75 4.32 4.47 1yb0B1 LYS 5 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 1yb0B1 LYS 5 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1yb0B1 LYS 5 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1yb0B1 LYS 5 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 1yb0B1 LYS 5 HD2 -0.02 0.04 -0.12 -0.04 1.69 1.55 1yb0B1 LYS 5 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1yb0B1 LYS 5 HE2 0.09 0.03 -0.02 -0.04 2.99 3.05 1yb0B1 LYS 5 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.96 1yb0B1 LYS 6 H -0.06 0.66 0.10 -0.55 8.42 8.57 1yb0B1 LYS 6 HA -0.02 0.07 0.55 -0.75 4.32 4.16 1yb0B1 LYS 6 HB2 0.00 -0.05 -0.28 -0.04 1.87 1.50 1yb0B1 LYS 6 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1yb0B1 LYS 6 HG2 0.00 -0.11 -0.06 -0.04 1.46 1.26 1yb0B1 LYS 6 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.42 1yb0B1 LYS 6 HD2 -0.01 0.07 0.06 -0.04 1.69 1.76 1yb0B1 LYS 6 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1yb0B1 LYS 6 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1yb0B1 LYS 6 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1yb0B1 LEU 7 H -0.05 0.03 -0.01 -0.55 8.37 7.80 1yb0B1 LEU 7 HA -0.10 0.17 0.52 -0.75 4.35 4.18 1yb0B1 LEU 7 HB2 -0.04 -0.04 -0.03 -0.04 1.64 1.50 1yb0B1 LEU 7 HB3 -0.05 0.13 -0.03 -0.04 1.64 1.64 1yb0B1 LEU 7 HG -0.08 -0.13 -0.03 -0.04 1.64 1.35 1yb0B1 LEU 7 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 1yb0B1 LEU 7 HD23 -0.21 0.02 -0.43 -0.04 0.89 0.23 1yb0B1 VAL 8 H -0.07 0.49 0.29 -0.55 8.24 8.40 1yb0B1 VAL 8 HA -0.05 0.04 0.51 -0.75 4.13 3.88 1yb0B1 VAL 8 HB -0.09 0.04 0.19 -0.04 2.12 2.22 1yb0B1 VAL 8 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1yb0B1 VAL 8 HG23 -0.02 0.08 0.04 -0.04 0.95 1.00 1yb0B1 VAL 9 H -0.04 0.15 0.19 -0.55 8.24 7.98 1yb0B1 VAL 9 HA -0.08 0.15 0.48 -0.75 4.13 3.92 1yb0B1 VAL 9 HB -0.10 -0.10 0.09 -0.04 2.12 1.97 1yb0B1 VAL 9 HG13 -0.05 0.03 0.07 -0.04 0.97 0.97 1yb0B1 VAL 9 HG23 -0.06 -0.01 0.07 -0.04 0.95 0.90 1yb0B1 PRO 10 HA -2.00 0.13 0.43 -0.51 4.44 2.49 1yb0B1 PRO 10 HB2 -0.32 -0.01 0.06 -0.04 2.28 1.97 1yb0B1 PRO 10 HB3 -0.60 0.06 0.10 -0.04 2.02 1.53 1yb0B1 PRO 10 HG2 -0.18 0.03 0.09 -0.04 2.03 1.93 1yb0B1 PRO 10 HG3 -0.29 0.10 0.09 -0.04 2.03 1.90 1yb0B1 PRO 10 HD2 -0.17 0.05 0.22 -0.04 3.68 3.74 1yb0B1 PRO 10 HD3 -0.13 0.23 0.24 -0.04 3.65 3.95 1yb0B1 SER 11 H -0.20 0.11 -0.26 -0.55 8.46 7.56 1yb0B1 SER 11 HA -0.13 0.08 0.42 -0.75 4.49 4.11 1yb0B1 SER 11 HB2 -0.07 0.03 0.10 -0.04 3.95 3.96 1yb0B1 SER 11 HB3 -0.09 -0.01 0.08 -0.04 3.93 3.87 1yb0B1 LYS 12 H -0.12 0.55 -0.49 -0.55 8.42 7.80 1yb0B1 LYS 12 HA -0.02 0.18 0.91 -0.75 4.32 4.64 1yb0B1 LYS 12 HB2 -0.01 0.14 0.06 -0.04 1.87 2.01 1yb0B1 LYS 12 HB3 -0.01 0.01 0.15 -0.04 1.79 1.89 1yb0B1 LYS 12 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.34 1yb0B1 LYS 12 HG3 -0.05 -0.15 -0.12 -0.04 1.46 1.09 1yb0B1 LYS 12 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 1yb0B1 LYS 12 HD3 -0.05 0.01 0.12 -0.04 1.68 1.73 1yb0B1 LYS 12 HE2 -0.06 0.27 -0.08 -0.04 2.99 3.07 1yb0B1 LYS 12 HE3 -0.04 -0.11 0.01 -0.04 2.99 2.81 1yb0B1 TYR 13 H -0.00 0.52 -0.19 -0.55 8.29 8.07 1yb0B1 TYR 13 HA -0.08 0.04 0.31 -0.75 4.56 4.08 1yb0B1 TYR 13 HB2 -0.06 0.04 0.10 -0.04 3.06 3.10 1yb0B1 TYR 13 HB3 -0.08 0.12 -0.15 -0.04 2.98 2.83 1yb0B1 TYR 13 HD2 -0.07 -0.03 -0.08 -0.04 7.15 6.93 1yb0B1 TYR 13 HE2 -0.06 0.05 -0.10 -0.04 6.85 6.70 1yb0B1 GLY 14 H 0.06 0.16 -0.31 -0.55 8.43 7.79 1yb0B1 GLY 14 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1yb0B1 GLY 14 HA3 0.01 0.01 0.21 -0.51 4.01 3.74 1yb0B1 THR 15 H 0.04 0.21 -0.57 -0.55 8.28 7.42 1yb0B1 THR 15 HA 0.08 0.09 0.68 -0.75 4.39 4.49 1yb0B1 THR 15 HB 0.02 0.13 0.06 -0.04 4.32 4.49 1yb0B1 THR 15 HG23 0.01 0.00 -0.29 -0.04 1.22 0.90 1yb0B1 LYS 16 H 0.04 0.46 0.08 -0.55 8.42 8.45 1yb0B1 LYS 16 HA 0.10 0.13 0.75 -0.75 4.32 4.55 1yb0B1 LYS 16 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.76 1yb0B1 LYS 16 HB3 -0.11 -0.07 0.01 -0.04 1.79 1.57 1yb0B1 LYS 16 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 1yb0B1 LYS 16 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.36 1yb0B1 LYS 16 HD2 -0.11 -0.05 0.05 -0.04 1.69 1.54 1yb0B1 LYS 16 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 1yb0B1 LYS 16 HE2 -0.05 -0.09 -0.09 -0.04 2.99 2.71 1yb0B1 LYS 16 HE3 -0.10 0.06 0.02 -0.04 2.99 2.92 1yb0B1 CYS 17 H -0.07 0.47 -0.04 -0.55 8.50 8.31 1yb0B1 CYS 17 HA -0.44 0.13 0.44 -0.75 4.58 3.96 1yb0B1 CYS 17 HB2 -0.36 -0.07 0.10 -0.04 2.97 2.60 1yb0B1 CYS 17 HB3 -0.35 0.18 -0.03 -0.04 2.97 2.73 1yb0B1 PRO 18 HA -0.13 0.01 0.31 -0.51 4.44 4.13 1yb0B1 PRO 18 HB2 -0.46 -0.06 -0.03 -0.04 2.28 1.69 1yb0B1 PRO 18 HB3 -0.10 0.08 0.10 -0.04 2.02 2.05 1yb0B1 PRO 18 HG2 -0.46 -0.05 -0.04 -0.04 2.03 1.44 1yb0B1 PRO 18 HG3 0.19 0.05 -0.04 -0.04 2.03 2.18 1yb0B1 PRO 18 HD2 -0.42 0.09 -0.16 -0.04 3.68 3.15 1yb0B1 PRO 18 HD3 0.07 0.17 -0.31 -0.04 3.65 3.53 1yb0B1 TYR 19 H -0.21 0.09 -0.21 -0.55 8.29 7.41 1yb0B1 TYR 19 HA -0.06 0.15 0.94 -0.75 4.56 4.83 1yb0B1 TYR 19 HB2 -0.19 -0.03 0.00 -0.04 3.06 2.80 1yb0B1 TYR 19 HB3 -0.08 0.15 0.08 -0.04 2.98 3.08 1yb0B1 TYR 19 HD2 -0.14 0.02 -0.05 -0.04 7.15 6.94 1yb0B1 TYR 19 HE2 0.25 -0.03 -0.06 -0.04 6.85 6.97 1yb0B1 THR 20 H 0.08 0.04 0.18 -0.55 8.28 8.02 1yb0B1 THR 20 HA -0.04 0.21 0.74 -0.75 4.39 4.54 1yb0B1 THR 20 HB -0.00 0.08 0.16 -0.04 4.32 4.51 1yb0B1 THR 20 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1yb0B1 MET 21 H -0.03 0.64 0.14 -0.55 8.47 8.67 1yb0B1 MET 21 HA -0.05 0.10 0.60 -0.75 4.52 4.41 1yb0B1 MET 21 HB2 -0.07 0.02 -0.58 -0.04 2.15 1.48 1yb0B1 MET 21 HB3 -0.06 -0.05 -0.61 -0.04 2.03 1.27 1yb0B1 MET 21 HG2 -0.11 -0.05 -0.61 -0.04 2.63 1.82 1yb0B1 MET 21 HG3 -0.08 0.14 -0.16 -0.04 2.56 2.42 1yb0B1 MET 21 HE3 -0.15 0.01 -0.29 -0.04 2.10 1.63 1yb0B1 LYS 22 H -0.06 0.24 0.01 -0.55 8.42 8.05 1yb0B1 LYS 22 HA -0.05 0.16 0.82 -0.75 4.32 4.50 1yb0B1 LYS 22 HB2 -0.04 -0.03 0.17 -0.04 1.87 1.93 1yb0B1 LYS 22 HB3 -0.02 0.05 0.06 -0.04 1.79 1.84 1yb0B1 LYS 22 HG2 -0.01 0.06 -0.16 -0.04 1.46 1.31 1yb0B1 LYS 22 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.22 1yb0B1 LYS 22 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1yb0B1 LYS 22 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1yb0B1 LYS 22 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1yb0B1 LYS 22 HE3 0.00 0.07 0.00 -0.04 2.99 3.03 1yb0B1 PRO 23 HA -0.15 0.08 0.34 -0.51 4.44 4.20 1yb0B1 PRO 23 HB2 -0.44 0.01 0.03 -0.04 2.28 1.85 1yb0B1 PRO 23 HB3 -0.37 -0.01 0.01 -0.04 2.02 1.60 1yb0B1 PRO 23 HG2 -1.29 -0.06 -0.07 -0.04 2.03 0.57 1yb0B1 PRO 23 HG3 -0.39 0.21 -0.05 -0.04 2.03 1.76 1yb0B1 PRO 23 HD2 -0.22 0.06 0.10 -0.04 3.68 3.59 1yb0B1 PRO 23 HD3 -0.19 0.33 -0.05 -0.04 3.65 3.70 1yb0B1 LYS 24 H -0.10 0.53 0.49 -0.55 8.42 8.78 1yb0B1 LYS 24 HA -0.20 0.20 0.89 -0.75 4.32 4.45 1yb0B1 LYS 24 HB2 -0.21 0.10 0.03 -0.04 1.87 1.76 1yb0B1 LYS 24 HB3 -0.48 -0.03 0.12 -0.04 1.79 1.36 1yb0B1 LYS 24 HG2 -1.11 -0.06 -0.00 -0.04 1.46 0.24 1yb0B1 LYS 24 HG3 -0.32 0.03 0.15 -0.04 1.46 1.27 1yb0B1 LYS 24 HD2 -0.12 0.03 0.03 -0.04 1.69 1.58 1yb0B1 LYS 24 HD3 -0.13 -0.04 0.01 -0.04 1.68 1.48 1yb0B1 LYS 24 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1yb0B1 LYS 24 HE3 -0.09 0.01 0.03 -0.04 2.99 2.90 1yb0B1 TYR 25 H 0.03 0.29 0.40 -0.55 8.29 8.46 1yb0B1 TYR 25 HA 0.13 0.29 0.88 -0.75 4.56 5.10 1yb0B1 TYR 25 HB2 0.28 -0.11 -0.14 -0.04 3.06 3.05 1yb0B1 TYR 25 HB3 0.39 0.07 0.06 -0.04 2.98 3.46 1yb0B1 TYR 25 HD2 0.12 0.04 -0.12 -0.04 7.15 7.15 1yb0B1 TYR 25 HE2 0.11 -0.03 -0.06 -0.04 6.85 6.84 1yb0B1 ILE 26 H 0.30 0.62 0.38 -0.55 8.25 9.00 1yb0B1 ILE 26 HA 0.15 0.15 0.99 -0.75 4.18 4.72 1yb0B1 ILE 26 HB 0.16 -0.03 0.12 -0.04 1.89 2.10 1yb0B1 ILE 26 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.39 1yb0B1 ILE 26 HG13 0.06 0.01 -0.52 -0.04 1.21 0.72 1yb0B1 ILE 26 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.90 1yb0B1 ILE 26 HD13 0.02 0.01 -0.20 -0.04 0.88 0.68 1yb0B1 THR 27 H 0.24 0.79 0.28 -0.55 8.28 9.04 1yb0B1 THR 27 HA 0.23 0.35 1.00 -0.75 4.39 5.22 1yb0B1 THR 27 HB 0.26 -0.07 -0.07 -0.04 4.32 4.40 1yb0B1 THR 27 HG23 -0.10 -0.01 -0.41 -0.04 1.22 0.66 1yb0B1 VAL 28 H 0.11 0.72 0.38 -0.55 8.24 8.90 1yb0B1 VAL 28 HA 0.18 0.20 0.97 -0.75 4.13 4.73 1yb0B1 VAL 28 HB 0.38 -0.05 0.12 -0.04 2.12 2.53 1yb0B1 VAL 28 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.83 1yb0B1 VAL 28 HG23 0.39 0.03 -0.11 -0.04 0.95 1.22 1yb0B1 HIS 29 H 0.22 0.72 0.45 -0.55 8.41 9.25 1yb0B1 HIS 29 HA 0.06 0.07 0.90 -0.75 4.63 4.91 1yb0B1 HIS 29 HB2 0.04 -0.03 -0.05 -0.04 3.26 3.17 1yb0B1 HIS 29 HB3 0.10 0.02 0.05 -0.04 3.20 3.32 1yb0B1 HIS 29 HD2 0.13 0.13 -0.22 -0.04 6.97 6.97 1yb0B1 HIS 29 HE1 -0.40 0.14 -0.23 -0.04 7.75 7.22 1yb0B1 ASN 30 H 0.18 0.24 0.27 -0.55 8.53 8.68 1yb0B1 ASN 30 HA 0.12 0.30 0.97 -0.75 4.76 5.40 1yb0B1 ASN 30 HB2 0.11 -0.17 0.23 -0.04 2.88 3.01 1yb0B1 ASN 30 HB3 0.11 -0.06 0.10 -0.04 2.79 2.90 1yb0B1 ASN 30 HD21 0.16 0.05 -0.03 -0.04 7.03 7.17 1yb0B1 ASN 30 HD22 0.12 0.27 0.18 -0.04 7.74 8.27 1yb0B1 THR 31 H 0.09 0.53 0.19 -0.55 8.28 8.54 1yb0B1 THR 31 HA 0.04 0.22 0.39 -0.75 4.39 4.28 1yb0B1 THR 31 HB -0.03 0.08 -0.02 -0.04 4.32 4.32 1yb0B1 THR 31 HG23 -0.12 0.04 -0.28 -0.04 1.22 0.82 1yb0B1 TYR 32 H 0.27 -0.05 -0.21 -0.55 8.29 7.75 1yb0B1 TYR 32 HA 0.08 -0.02 0.16 -0.75 4.56 4.03 1yb0B1 TYR 32 HB2 -0.09 -0.04 -0.07 -0.04 3.06 2.82 1yb0B1 TYR 32 HB3 -0.04 0.23 0.18 -0.04 2.98 3.31 1yb0B1 TYR 32 HD2 -0.63 -0.01 0.06 -0.04 7.15 6.52 1yb0B1 TYR 32 HE2 -0.15 0.04 0.03 -0.04 6.85 6.72 1yb0B1 ASN 33 H -0.01 -0.01 -0.02 -0.55 8.53 7.95 1yb0B1 ASN 33 HA -0.16 0.24 0.56 -0.75 4.76 4.65 1yb0B1 ASN 33 HB2 -0.03 0.34 -0.35 -0.04 2.88 2.80 1yb0B1 ASN 33 HB3 -0.05 -0.13 -0.11 -0.04 2.79 2.46 1yb0B1 ASN 33 HD21 -0.07 0.07 -0.05 -0.04 7.03 6.94 1yb0B1 ASN 33 HD22 -0.05 -0.00 -0.06 -0.04 7.74 7.58 1yb0B1 ASP 34 H -0.04 0.32 0.05 -0.55 8.40 8.17 1yb0B1 ASP 34 HA 0.17 0.03 0.97 -0.75 4.63 5.05 1yb0B1 ASP 34 HB2 0.04 0.09 0.12 -0.04 2.71 2.92 1yb0B1 ASP 34 HB3 0.18 0.07 0.22 -0.04 2.70 3.13 1yb0B1 ALA 35 H -0.15 0.06 -0.15 -0.55 8.40 7.61 1yb0B1 ALA 35 HA -0.02 0.29 0.91 -0.75 4.34 4.76 1yb0B1 ALA 35 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32 1yb0B1 PRO 36 HA -0.22 0.05 0.44 -0.51 4.44 4.19 1yb0B1 PRO 36 HB2 0.03 -0.11 0.03 -0.04 2.28 2.18 1yb0B1 PRO 36 HB3 0.08 0.06 0.13 -0.04 2.02 2.24 1yb0B1 PRO 36 HG2 0.08 0.13 0.08 -0.04 2.03 2.28 1yb0B1 PRO 36 HG3 0.20 0.09 0.08 -0.04 2.03 2.36 1yb0B1 PRO 36 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1yb0B1 PRO 36 HD3 0.06 0.26 0.27 -0.04 3.65 4.20 1yb0B1 ALA 37 H -0.03 0.13 0.13 -0.55 8.40 8.08 1yb0B1 ALA 37 HA -0.01 0.08 0.29 -0.75 4.34 3.95 1yb0B1 ALA 37 HB3 0.04 0.04 -0.08 -0.04 1.41 1.37 1yb0B1 GLU 38 H 0.03 0.04 -0.24 -0.55 8.60 7.89 1yb0B1 GLU 38 HA 0.05 0.16 0.33 -0.75 4.29 4.08 1yb0B1 GLU 38 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 1yb0B1 GLU 38 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 1yb0B1 GLU 38 HG2 0.04 0.02 -0.19 -0.04 2.34 2.17 1yb0B1 GLU 38 HG3 0.03 0.06 -0.01 -0.04 2.34 2.39 1yb0B1 ASN 39 H 0.03 0.07 -0.36 -0.55 8.53 7.72 1yb0B1 ASN 39 HA 0.06 0.11 0.42 -0.75 4.76 4.59 1yb0B1 ASN 39 HB2 0.00 0.07 0.05 -0.04 2.88 2.96 1yb0B1 ASN 39 HB3 0.02 0.03 -0.06 -0.04 2.79 2.74 1yb0B1 ASN 39 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1yb0B1 ASN 39 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1yb0B1 GLU 40 H 0.04 0.43 -0.17 -0.55 8.60 8.35 1yb0B1 GLU 40 HA 0.16 0.02 0.30 -0.75 4.29 4.02 1yb0B1 GLU 40 HB2 0.08 0.04 0.08 -0.04 2.09 2.25 1yb0B1 GLU 40 HB3 0.12 0.04 -0.10 -0.04 1.99 2.01 1yb0B1 GLU 40 HG2 -0.05 0.06 -0.17 -0.04 2.34 2.14 1yb0B1 GLU 40 HG3 -0.10 -0.09 -0.13 -0.04 2.34 1.98 1yb0B1 VAL 41 H 0.17 0.58 -0.18 -0.55 8.24 8.25 1yb0B1 VAL 41 HA 0.12 0.05 0.38 -0.75 4.13 3.93 1yb0B1 VAL 41 HB 0.08 -0.00 0.05 -0.04 2.12 2.20 1yb0B1 VAL 41 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 1yb0B1 VAL 41 HG23 0.20 -0.01 -0.07 -0.04 0.95 1.03 1yb0B1 ASN 42 H 0.07 0.55 -0.10 -0.55 8.53 8.51 1yb0B1 ASN 42 HA 0.01 0.06 0.34 -0.75 4.76 4.42 1yb0B1 ASN 42 HB2 0.04 0.06 0.13 -0.04 2.88 3.07 1yb0B1 ASN 42 HB3 0.07 -0.03 0.13 -0.04 2.79 2.92 1yb0B1 ASN 42 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.94 1yb0B1 ASN 42 HD22 0.06 -0.04 -0.09 -0.04 7.74 7.64 1yb0B1 TYR 43 H 0.19 0.59 -0.16 -0.55 8.29 8.37 1yb0B1 TYR 43 HA 0.01 -0.01 0.45 -0.75 4.56 4.26 1yb0B1 TYR 43 HB2 0.03 -0.07 0.09 -0.04 3.06 3.06 1yb0B1 TYR 43 HB3 0.05 0.12 0.13 -0.04 2.98 3.23 1yb0B1 TYR 43 HD2 0.05 0.02 -0.02 -0.04 7.15 7.15 1yb0B1 TYR 43 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.81 1yb0B1 MET 44 H 0.09 0.44 -0.18 -0.55 8.47 8.27 1yb0B1 MET 44 HA -0.29 -0.01 0.39 -0.75 4.52 3.86 1yb0B1 MET 44 HB2 0.10 -0.03 0.11 -0.04 2.15 2.29 1yb0B1 MET 44 HB3 -0.26 0.07 0.18 -0.04 2.03 1.97 1yb0B1 MET 44 HG2 -0.20 0.18 0.14 -0.04 2.63 2.72 1yb0B1 MET 44 HG3 -0.66 -0.18 -0.01 -0.04 2.56 1.68 1yb0B1 MET 44 HE3 -0.85 -0.01 -0.03 -0.04 2.10 1.16 1yb0B1 ILE 45 H -0.11 0.54 -0.10 -0.55 8.25 8.03 1yb0B1 ILE 45 HA -0.14 0.13 0.62 -0.75 4.18 4.04 1yb0B1 ILE 45 HB -0.08 -0.15 0.14 -0.04 1.89 1.76 1yb0B1 ILE 45 HG12 -0.06 0.15 0.09 -0.04 1.49 1.63 1yb0B1 ILE 45 HG13 -0.05 0.02 -0.24 -0.04 1.21 0.90 1yb0B1 ILE 45 HG23 -0.15 0.06 0.05 -0.04 0.93 0.84 1yb0B1 ILE 45 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1yb0B1 THR 46 H -0.13 0.25 -0.33 -0.55 8.28 7.53 1yb0B1 THR 46 HA -0.06 0.13 0.96 -0.75 4.39 4.67 1yb0B1 THR 46 HB -0.02 -0.12 0.03 -0.04 4.32 4.17 1yb0B1 THR 46 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.14 1yb0B1 ASN 47 H -0.29 0.51 0.15 -0.55 8.53 8.36 1yb0B1 ASN 47 HA -0.09 0.00 0.45 -0.75 4.76 4.37 1yb0B1 ASN 47 HB2 -0.14 -0.15 0.18 -0.04 2.88 2.72 1yb0B1 ASN 47 HB3 -0.50 0.00 0.16 -0.04 2.79 2.42 1yb0B1 ASN 47 HD21 -0.56 0.01 -0.02 -0.04 7.03 6.42 1yb0B1 ASN 47 HD22 -1.97 -0.03 -0.10 -0.04 7.74 5.60 1yb0B1 ASN 48 H -0.05 0.03 0.14 -0.55 8.53 8.10 1yb0B1 ASN 48 HA -0.05 0.33 0.85 -0.75 4.76 5.14 1yb0B1 ASN 48 HB2 -0.02 -0.07 0.10 -0.04 2.88 2.85 1yb0B1 ASN 48 HB3 -0.02 -0.00 0.18 -0.04 2.79 2.90 1yb0B1 ASN 48 HD21 -0.01 0.01 0.00 -0.04 7.03 6.98 1yb0B1 ASN 48 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.66 1yb0B1 ASN 49 H -0.07 0.09 -0.19 -0.55 8.53 7.81 1yb0B1 ASN 49 HA -0.02 0.11 0.69 -0.75 4.76 4.78 1yb0B1 ASN 49 HB2 -0.03 0.06 0.03 -0.04 2.88 2.91 1yb0B1 ASN 49 HB3 -0.00 0.00 -0.01 -0.04 2.79 2.74 1yb0B1 ASN 49 HD21 0.08 -0.02 -0.00 -0.04 7.03 7.04 1yb0B1 ASN 49 HD22 0.02 0.05 -0.00 -0.04 7.74 7.78 1yb0B1 GLU 50 H -0.05 0.08 0.10 -0.55 8.60 8.19 1yb0B1 GLU 50 HA 0.08 0.38 0.56 -0.75 4.29 4.55 1yb0B1 GLU 50 HB2 -0.18 -0.12 0.23 -0.04 2.09 1.97 1yb0B1 GLU 50 HB3 -0.39 -0.00 0.23 -0.04 1.99 1.79 1yb0B1 GLU 50 HG2 0.01 0.22 0.12 -0.04 2.34 2.65 1yb0B1 GLU 50 HG3 -0.06 -0.06 0.07 -0.04 2.34 2.25 1yb0B1 VAL 51 H 0.05 0.75 -0.23 -0.55 8.24 8.26 1yb0B1 VAL 51 HA 0.16 0.20 0.90 -0.75 4.13 4.63 1yb0B1 VAL 51 HB 0.04 -0.04 -0.03 -0.04 2.12 2.06 1yb0B1 VAL 51 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.94 1yb0B1 VAL 51 HG23 0.04 -0.04 -0.26 -0.04 0.95 0.64 1yb0B1 SER 52 H 0.14 0.53 0.27 -0.55 8.46 8.86 1yb0B1 SER 52 HA -0.13 0.11 0.55 -0.75 4.49 4.26 1yb0B1 SER 52 HB2 -0.30 -0.04 0.13 -0.04 3.95 3.70 1yb0B1 SER 52 HB3 -0.12 0.21 -0.07 -0.04 3.93 3.91 1yb0B1 PHE 53 H -0.61 0.44 0.16 -0.55 8.34 7.78 1yb0B1 PHE 53 HA -0.12 0.04 0.45 -0.75 4.62 4.25 1yb0B1 PHE 53 HB2 -0.01 -0.01 -0.08 -0.04 3.15 3.02 1yb0B1 PHE 53 HB3 -0.10 0.10 -0.21 -0.04 3.06 2.80 1yb0B1 PHE 53 HD2 0.01 0.03 -0.50 -0.04 7.28 6.78 1yb0B1 PHE 53 HE2 0.03 0.01 -0.24 -0.04 7.38 7.14 1yb0B1 PHE 53 HZ 0.02 -0.07 -0.52 -0.04 7.32 6.71 1yb0B1 HIS 54 H 0.36 0.19 0.24 -0.55 8.41 8.66 1yb0B1 HIS 54 HA -0.08 0.12 0.70 -0.75 4.63 4.61 1yb0B1 HIS 54 HB2 0.37 0.07 0.17 -0.04 3.26 3.83 1yb0B1 HIS 54 HB3 0.21 0.04 0.02 -0.04 3.20 3.43 1yb0B1 HIS 54 HD2 -0.04 0.15 -0.36 -0.04 6.97 6.68 1yb0B1 HIS 54 HE1 -0.03 0.14 0.15 -0.04 7.75 7.97 1yb0B1 VAL 55 H 0.49 0.48 0.27 -0.55 8.24 8.93 1yb0B1 VAL 55 HA 0.27 0.29 0.95 -0.75 4.13 4.89 1yb0B1 VAL 55 HB 0.49 0.07 -0.26 -0.04 2.12 2.39 1yb0B1 VAL 55 HG13 0.43 -0.01 -0.09 -0.04 0.97 1.26 1yb0B1 VAL 55 HG23 0.28 -0.01 -0.36 -0.04 0.95 0.82 1yb0B1 ALA 56 H 0.25 0.64 0.33 -0.55 8.40 9.08 1yb0B1 ALA 56 HA -0.03 0.19 1.00 -0.75 4.34 4.74 1yb0B1 ALA 56 HB3 0.08 -0.01 0.07 -0.04 1.41 1.50 1yb0B1 VAL 57 H 0.02 0.75 0.41 -0.55 8.24 8.88 1yb0B1 VAL 57 HA 0.07 0.25 1.23 -0.75 4.13 4.93 1yb0B1 VAL 57 HB 0.06 -0.04 0.13 -0.04 2.12 2.23 1yb0B1 VAL 57 HG13 0.07 0.03 -0.18 -0.04 0.97 0.85 1yb0B1 VAL 57 HG23 0.12 -0.00 -0.24 -0.04 0.95 0.79 1yb0B1 ASP 58 H 0.05 0.59 0.33 -0.55 8.40 8.82 1yb0B1 ASP 58 HA 0.06 0.23 1.04 -0.75 4.63 5.20 1yb0B1 ASP 58 HB2 0.23 -0.01 0.24 -0.04 2.71 3.12 1yb0B1 ASP 58 HB3 -0.06 -0.05 0.10 -0.04 2.70 2.64 1yb0B1 ASP 59 H 0.25 0.08 0.16 -0.55 8.40 8.34 1yb0B1 ASP 59 HA 0.05 0.19 0.34 -0.75 4.63 4.46 1yb0B1 ASP 59 HB2 0.03 0.06 0.11 -0.04 2.71 2.86 1yb0B1 ASP 59 HB3 0.05 0.18 0.22 -0.04 2.70 3.11 1yb0B1 LYS 60 H 0.09 -0.20 -0.19 -0.55 8.42 7.56 1yb0B1 LYS 60 HA 0.05 0.32 0.99 -0.75 4.32 4.93 1yb0B1 LYS 60 HB2 0.07 -0.11 0.02 -0.04 1.87 1.81 1yb0B1 LYS 60 HB3 0.05 0.08 0.02 -0.04 1.79 1.89 1yb0B1 LYS 60 HG2 0.04 0.13 -0.14 -0.04 1.46 1.45 1yb0B1 LYS 60 HG3 0.07 -0.16 -0.13 -0.04 1.46 1.19 1yb0B1 LYS 60 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.65 1yb0B1 LYS 60 HD3 0.04 0.07 -0.02 -0.04 1.68 1.73 1yb0B1 LYS 60 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.90 1yb0B1 LYS 60 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 1yb0B1 GLN 61 H 0.07 -0.14 0.07 -0.55 8.47 7.93 1yb0B1 GLN 61 HA 0.06 0.32 0.63 -0.75 4.36 4.61 1yb0B1 GLN 61 HB2 0.06 0.08 -0.00 -0.04 2.15 2.24 1yb0B1 GLN 61 HB3 0.05 0.18 0.02 -0.04 2.02 2.23 1yb0B1 GLN 61 HG2 0.06 -0.08 -0.29 -0.04 2.40 2.04 1yb0B1 GLN 61 HG3 0.06 -0.19 -0.06 -0.04 2.39 2.16 1yb0B1 GLN 61 HE21 0.04 0.08 -0.06 -0.04 6.97 7.00 1yb0B1 GLN 61 HE22 0.05 -0.23 -0.05 -0.04 7.69 7.42 1yb0B1 ALA 62 H 0.07 0.39 0.22 -0.55 8.40 8.54 1yb0B1 ALA 62 HA 0.10 0.20 1.03 -0.75 4.34 4.92 1yb0B1 ALA 62 HB3 0.12 0.04 -0.01 -0.04 1.41 1.52 1yb0B1 ILE 63 H 0.12 0.66 0.31 -0.55 8.25 8.79 1yb0B1 ILE 63 HA 0.08 0.31 1.02 -0.75 4.18 4.83 1yb0B1 ILE 63 HB 0.09 -0.09 -0.02 -0.04 1.89 1.84 1yb0B1 ILE 63 HG12 0.05 0.11 -0.20 -0.04 1.49 1.41 1yb0B1 ILE 63 HG13 0.07 -0.17 -0.63 -0.04 1.21 0.44 1yb0B1 ILE 63 HG23 0.04 0.03 -0.32 -0.04 0.93 0.64 1yb0B1 ILE 63 HD13 0.05 -0.04 -0.26 -0.04 0.88 0.59 1yb0B1 GLN 64 H 0.02 0.81 0.26 -0.55 8.47 9.02 1yb0B1 GLN 64 HA -0.04 0.21 0.95 -0.75 4.36 4.73 1yb0B1 GLN 64 HB2 -0.16 -0.04 -0.00 -0.04 2.15 1.92 1yb0B1 GLN 64 HB3 -0.19 -0.04 0.11 -0.04 2.02 1.87 1yb0B1 GLN 64 HG2 -0.52 -0.06 -0.32 -0.04 2.40 1.46 1yb0B1 GLN 64 HG3 -1.16 0.11 0.02 -0.04 2.39 1.32 1yb0B1 GLN 64 HE21 -1.41 -0.14 0.05 -0.04 6.97 5.42 1yb0B1 GLN 64 HE22 -1.30 0.46 0.08 -0.04 7.69 6.90 1yb0B1 GLY 65 H -0.14 0.59 0.34 -0.55 8.43 8.67 1yb0B1 GLY 65 HA2 -0.14 0.36 0.75 -0.51 4.01 4.47 1yb0B1 GLY 65 HA3 -0.22 -0.01 0.30 -0.51 4.01 3.58 1yb0B1 ILE 66 H -0.27 0.27 0.24 -0.55 8.25 7.94 1yb0B1 ILE 66 HA -0.23 0.19 0.91 -0.75 4.18 4.29 1yb0B1 ILE 66 HB -0.41 -0.14 -0.04 -0.04 1.89 1.25 1yb0B1 ILE 66 HG12 -0.39 -0.08 -0.30 -0.04 1.49 0.68 1yb0B1 ILE 66 HG13 -0.45 -0.11 -0.20 -0.04 1.21 0.41 1yb0B1 ILE 66 HG23 -0.33 0.09 -0.22 -0.04 0.93 0.43 1yb0B1 ILE 66 HD13 -0.25 0.06 -0.08 -0.04 0.88 0.56 1yb0B1 PRO 67 HA -0.33 -0.03 0.41 -0.51 4.44 3.99 1yb0B1 PRO 67 HB2 -0.15 0.05 -0.02 -0.04 2.28 2.12 1yb0B1 PRO 67 HB3 -0.09 -0.00 0.04 -0.04 2.02 1.93 1yb0B1 PRO 67 HG2 -0.17 0.07 0.03 -0.04 2.03 1.91 1yb0B1 PRO 67 HG3 -0.10 0.00 0.02 -0.04 2.03 1.91 1yb0B1 PRO 67 HD2 -0.30 0.18 0.14 -0.04 3.68 3.66 1yb0B1 PRO 67 HD3 -0.17 0.14 0.13 -0.04 3.65 3.71 1yb0B1 TRP 68 H -0.31 0.08 0.17 -0.55 7.97 7.36 1yb0B1 TRP 68 HA -0.09 0.08 0.32 -0.75 4.62 4.18 1yb0B1 TRP 68 HB2 0.10 -0.00 0.02 -0.04 3.23 3.31 1yb0B1 TRP 68 HB3 -0.20 0.04 0.05 -0.04 3.23 3.07 1yb0B1 TRP 68 HD1 0.17 0.01 0.03 -0.04 7.22 7.39 1yb0B1 TRP 68 HE1 0.08 -0.00 -0.01 -0.04 10.20 10.23 1yb0B1 TRP 68 HE3 -0.10 0.02 -0.00 -0.04 7.59 7.47 1yb0B1 TRP 68 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.41 1yb0B1 TRP 68 HZ3 0.12 -0.09 -0.17 -0.04 7.13 6.95 1yb0B1 TRP 68 HH2 0.10 -0.07 -0.14 -0.04 7.19 7.04 1yb0B1 GLU 69 H 0.09 -0.05 -0.38 -0.55 8.60 7.72 1yb0B1 GLU 69 HA -0.07 0.31 0.88 -0.75 4.29 4.66 1yb0B1 GLU 69 HB2 0.07 -0.11 0.09 -0.04 2.09 2.10 1yb0B1 GLU 69 HB3 0.01 0.00 0.29 -0.04 1.99 2.26 1yb0B1 GLU 69 HG2 -0.07 0.18 0.05 -0.04 2.34 2.46 1yb0B1 GLU 69 HG3 0.13 -0.12 -0.13 -0.04 2.34 2.18 1yb0B1 ARG 70 H 0.01 0.56 -0.35 -0.55 8.46 8.13 1yb0B1 ARG 70 HA -0.10 0.19 0.78 -0.75 4.34 4.45 1yb0B1 ARG 70 HB2 -0.22 -0.00 -0.00 -0.04 1.90 1.64 1yb0B1 ARG 70 HB3 -0.29 0.15 0.06 -0.04 1.80 1.68 1yb0B1 ARG 70 HG2 -0.17 0.04 -0.04 -0.04 1.67 1.46 1yb0B1 ARG 70 HG3 -0.16 -0.20 -0.30 -0.04 1.67 0.97 1yb0B1 ARG 70 HD2 -0.46 -0.12 -0.05 -0.04 3.22 2.55 1yb0B1 ARG 70 HD3 -0.73 -0.04 -0.01 -0.04 3.22 2.39 1yb0B1 ASN 71 H -0.16 0.37 0.01 -0.55 8.53 8.22 1yb0B1 ASN 71 HA -0.06 0.14 0.47 -0.75 4.76 4.56 1yb0B1 ASN 71 HB2 -0.31 0.42 0.18 -0.04 2.88 3.13 1yb0B1 ASN 71 HB3 -0.17 0.00 -0.02 -0.04 2.79 2.56 1yb0B1 ASN 71 HD21 -2.60 -0.09 -0.32 -0.04 7.03 3.98 1yb0B1 ASN 71 HD22 -1.18 0.18 -0.23 -0.04 7.74 6.47 1yb0B1 ALA 72 H -0.20 0.31 0.26 -0.55 8.40 8.23 1yb0B1 ALA 72 HA -0.46 0.39 0.77 -0.75 4.34 4.29 1yb0B1 ALA 72 HB3 -0.46 -0.02 -0.24 -0.04 1.41 0.65 1yb0B1 TRP 73 H -0.01 0.23 -0.01 -0.55 7.97 7.63 1yb0B1 TRP 73 HA -0.02 0.05 0.83 -0.75 4.62 4.72 1yb0B1 TRP 73 HB2 -0.04 -0.07 0.11 -0.04 3.23 3.19 1yb0B1 TRP 73 HB3 -0.01 0.00 0.15 -0.04 3.23 3.32 1yb0B1 TRP 73 HD1 -0.06 0.10 -0.16 -0.04 7.22 7.07 1yb0B1 TRP 73 HE1 -0.06 0.10 -0.18 -0.04 10.20 10.02 1yb0B1 TRP 73 HE3 -0.00 -0.16 0.04 -0.04 7.59 7.43 1yb0B1 TRP 73 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.36 1yb0B1 TRP 73 HZ3 0.03 0.16 -0.10 -0.04 7.13 7.17 1yb0B1 TRP 73 HH2 0.28 -0.04 -0.13 -0.04 7.19 7.26 1yb0B1 ALA 74 H 0.13 0.04 0.08 -0.55 8.40 8.10 1yb0B1 ALA 74 HA 0.08 0.21 0.91 -0.75 4.34 4.78 1yb0B1 ALA 74 HB3 -0.06 0.16 -0.03 -0.04 1.41 1.43 1yb0B1 CYS 75 H 0.06 0.02 0.12 -0.55 8.50 8.16 1yb0B1 CYS 75 HA -0.60 0.27 0.85 -0.75 4.58 4.34 1yb0B1 CYS 75 HB2 -0.10 -0.10 -0.06 -0.04 2.97 2.66 1yb0B1 CYS 75 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 1yb0B1 GLY 76 H 0.12 0.08 -0.12 -0.55 8.43 7.97 1yb0B1 GLY 76 HA2 0.11 0.05 0.27 -0.51 4.01 3.93 1yb0B1 GLY 76 HA3 0.21 0.12 0.27 -0.51 4.01 4.10 1yb0B1 ASP 77 H 0.09 -0.03 -0.37 -0.55 8.40 7.54 1yb0B1 ASP 77 HA 0.08 0.34 0.95 -0.75 4.63 5.24 1yb0B1 ASP 77 HB2 0.07 0.06 0.16 -0.04 2.71 2.96 1yb0B1 ASP 77 HB3 0.14 0.20 -0.16 -0.04 2.70 2.84 1yb0B1 GLY 78 H 0.06 0.07 -0.27 -0.55 8.43 7.75 1yb0B1 GLY 78 HA2 -0.00 0.08 0.28 -0.51 4.01 3.85 1yb0B1 GLY 78 HA3 0.03 0.07 0.39 -0.51 4.01 3.98 1yb0B1 ASN 79 H 0.06 0.15 0.14 -0.55 8.53 8.33 1yb0B1 ASN 79 HA 0.15 0.19 0.71 -0.75 4.76 5.06 1yb0B1 ASN 79 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 1yb0B1 ASN 79 HB3 -0.03 0.04 0.20 -0.04 2.79 2.96 1yb0B1 ASN 79 HD21 0.20 0.03 -0.03 -0.04 7.03 7.18 1yb0B1 ASN 79 HD22 0.07 -0.02 0.01 -0.04 7.74 7.76 1yb0B1 GLY 80 H 0.02 0.24 -0.73 -0.55 8.43 7.41 1yb0B1 GLY 80 HA2 -0.03 0.17 0.58 -0.51 4.01 4.23 1yb0B1 GLY 80 HA3 -0.03 0.07 0.32 -0.51 4.01 3.86 1yb0B1 PRO 81 HA -0.19 0.12 0.31 -0.51 4.44 4.17 1yb0B1 PRO 81 HB2 -0.34 0.06 -0.05 -0.04 2.28 1.91 1yb0B1 PRO 81 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1yb0B1 PRO 81 HG2 -0.13 -0.01 0.06 -0.04 2.03 1.92 1yb0B1 PRO 81 HG3 0.12 0.09 0.07 -0.04 2.03 2.26 1yb0B1 PRO 81 HD2 -0.02 0.11 0.22 -0.04 3.68 3.95 1yb0B1 PRO 81 HD3 -0.01 0.18 0.18 -0.04 3.65 3.95 1yb0B1 GLY 82 H -0.78 0.12 -0.30 -0.55 8.43 6.92 1yb0B1 GLY 82 HA2 -2.10 0.12 0.33 -0.51 4.01 1.85 1yb0B1 GLY 82 HA3 -1.39 -0.00 0.23 -0.51 4.01 2.33 1yb0B1 ASN 83 H -0.24 0.05 -0.14 -0.55 8.53 7.66 1yb0B1 ASN 83 HA -0.10 0.05 0.51 -0.75 4.76 4.47 1yb0B1 ASN 83 HB2 0.10 0.16 0.07 -0.04 2.88 3.17 1yb0B1 ASN 83 HB3 0.07 0.13 0.04 -0.04 2.79 2.99 1yb0B1 ASN 83 HD21 0.25 -0.23 0.07 -0.04 7.03 7.08 1yb0B1 ASN 83 HD22 0.34 0.57 0.07 -0.04 7.74 8.68 1yb0B1 ARG 84 H -0.19 0.42 -0.30 -0.55 8.46 7.84 1yb0B1 ARG 84 HA -0.17 0.21 0.80 -0.75 4.34 4.43 1yb0B1 ARG 84 HB2 -0.13 0.06 -0.20 -0.04 1.90 1.58 1yb0B1 ARG 84 HB3 -0.16 -0.02 -0.00 -0.04 1.80 1.58 1yb0B1 ARG 84 HG2 -0.07 -0.09 -0.20 -0.04 1.67 1.27 1yb0B1 ARG 84 HG3 -0.16 0.05 -0.10 -0.04 1.67 1.42 1yb0B1 ARG 84 HD2 -0.24 0.09 -0.17 -0.04 3.22 2.87 1yb0B1 ARG 84 HD3 -0.22 -0.06 -0.10 -0.04 3.22 2.80 1yb0B1 GLU 85 H -0.19 0.33 -0.20 -0.55 8.60 8.00 1yb0B1 GLU 85 HA -0.06 0.21 0.84 -0.75 4.29 4.53 1yb0B1 GLU 85 HB2 0.09 0.11 0.09 -0.04 2.09 2.35 1yb0B1 GLU 85 HB3 0.11 -0.10 0.16 -0.04 1.99 2.12 1yb0B1 GLU 85 HG2 -0.03 0.10 -0.03 -0.04 2.34 2.34 1yb0B1 GLU 85 HG3 -0.03 -0.09 -0.36 -0.04 2.34 1.82 1yb0B1 SER 86 H -0.11 0.31 0.04 -0.55 8.46 8.16 1yb0B1 SER 86 HA 0.10 0.29 1.18 -0.75 4.49 5.31 1yb0B1 SER 86 HB2 0.27 -0.09 -0.34 -0.04 3.95 3.75 1yb0B1 SER 86 HB3 0.06 -0.04 -0.12 -0.04 3.93 3.78 1yb0B1 ILE 87 H 0.04 0.55 0.38 -0.55 8.25 8.67 1yb0B1 ILE 87 HA -0.53 0.19 0.76 -0.75 4.18 3.85 1yb0B1 ILE 87 HB -0.06 -0.01 0.22 -0.04 1.89 2.00 1yb0B1 ILE 87 HG12 -0.36 0.12 0.08 -0.04 1.49 1.29 1yb0B1 ILE 87 HG13 -0.27 0.01 -0.06 -0.04 1.21 0.85 1yb0B1 ILE 87 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.74 1yb0B1 ILE 87 HD13 -0.42 -0.00 -0.01 -0.04 0.88 0.40 1yb0B1 SER 88 H 0.82 0.15 0.16 -0.55 8.46 9.05 1yb0B1 SER 88 HA 0.36 0.31 1.02 -0.75 4.49 5.43 1yb0B1 SER 88 HB2 0.35 -0.12 0.16 -0.04 3.95 4.30 1yb0B1 SER 88 HB3 0.26 0.00 -0.10 -0.04 3.93 4.06 1yb0B1 VAL 89 H 0.34 0.83 0.40 -0.55 8.24 9.25 1yb0B1 VAL 89 HA 0.27 0.20 0.92 -0.75 4.13 4.77 1yb0B1 VAL 89 HB 0.22 -0.04 0.14 -0.04 2.12 2.41 1yb0B1 VAL 89 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.92 1yb0B1 VAL 89 HG23 0.21 0.03 -0.17 -0.04 0.95 0.98 1yb0B1 GLU 90 H 0.07 0.79 0.38 -0.55 8.60 9.29 1yb0B1 GLU 90 HA 0.04 0.08 0.80 -0.75 4.29 4.46 1yb0B1 GLU 90 HB2 -0.52 0.04 0.14 -0.04 2.09 1.70 1yb0B1 GLU 90 HB3 -0.34 -0.10 -0.15 -0.04 1.99 1.36 1yb0B1 GLU 90 HG2 -0.29 0.00 -0.34 -0.04 2.34 1.67 1yb0B1 GLU 90 HG3 -1.52 0.04 -0.19 -0.04 2.34 0.63 1yb0B1 ILE 91 H 0.07 0.49 0.18 -0.55 8.25 8.44 1yb0B1 ILE 91 HA 0.02 0.27 0.98 -0.75 4.18 4.70 1yb0B1 ILE 91 HB 0.13 -0.12 0.29 -0.04 1.89 2.16 1yb0B1 ILE 91 HG12 0.05 0.08 -0.09 -0.04 1.49 1.48 1yb0B1 ILE 91 HG13 0.07 0.05 -0.04 -0.04 1.21 1.25 1yb0B1 ILE 91 HG23 -0.09 0.04 -0.17 -0.04 0.93 0.67 1yb0B1 ILE 91 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1yb0B1 CYS 92 H -0.02 0.63 0.30 -0.55 8.50 8.87 1yb0B1 CYS 92 HA -0.07 -0.06 0.48 -0.75 4.58 4.18 1yb0B1 CYS 92 HB2 -0.21 -0.05 0.09 -0.04 2.97 2.76 1yb0B1 CYS 92 HB3 -0.56 0.14 0.09 -0.04 2.97 2.60 1yb0B1 TYR 93 H -0.18 0.17 0.18 -0.55 8.29 7.91 1yb0B1 TYR 93 HA 0.03 0.06 0.57 -0.75 4.56 4.46 1yb0B1 TYR 93 HB2 0.08 0.25 -0.13 -0.04 3.06 3.23 1yb0B1 TYR 93 HB3 0.06 0.03 0.17 -0.04 2.98 3.19 1yb0B1 TYR 93 HD2 0.01 0.04 -0.13 -0.04 7.15 7.02 1yb0B1 TYR 93 HE2 0.01 0.04 -0.11 -0.04 6.85 6.74 1yb0B1 SER 94 H 0.14 0.05 -0.07 -0.55 8.46 8.03 1yb0B1 SER 94 HA -0.35 0.16 0.47 -0.75 4.49 4.02 1yb0B1 SER 94 HB2 -0.43 -0.02 0.13 -0.04 3.95 3.59 1yb0B1 SER 94 HB3 0.08 0.18 0.13 -0.04 3.93 4.28 1yb0B1 LYS 95 H 0.01 0.19 -0.28 -0.55 8.42 7.79 1yb0B1 LYS 95 HA -0.17 0.12 0.33 -0.75 4.32 3.85 1yb0B1 LYS 95 HB2 -0.31 -0.10 -0.49 -0.04 1.87 0.93 1yb0B1 LYS 95 HB3 -0.12 -0.07 -0.26 -0.04 1.79 1.30 1yb0B1 LYS 95 HG2 -0.23 0.06 -0.28 -0.04 1.46 0.97 1yb0B1 LYS 95 HG3 -0.80 0.07 -0.11 -0.04 1.46 0.58 1yb0B1 LYS 95 HD2 -0.29 -0.05 -0.11 -0.04 1.69 1.20 1yb0B1 LYS 95 HD3 -0.15 -0.03 -0.12 -0.04 1.68 1.34 1yb0B1 LYS 95 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.78 1yb0B1 LYS 95 HE3 -0.18 0.01 -0.06 -0.04 2.99 2.73 1yb0B1 SER 96 H 0.00 0.03 -0.16 -0.55 8.46 7.78 1yb0B1 SER 96 HA -0.01 0.25 0.80 -0.75 4.49 4.77 1yb0B1 SER 96 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1yb0B1 SER 96 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 1yb0B1 GLY 97 H -0.02 0.07 -0.16 -0.55 8.43 7.78 1yb0B1 GLY 97 HA2 -0.12 0.02 0.35 -0.51 4.01 3.75 1yb0B1 GLY 97 HA3 -0.10 0.06 0.44 -0.51 4.01 3.89 1yb0B1 GLY 98 H 0.05 0.14 0.18 -0.55 8.43 8.26 1yb0B1 GLY 98 HA2 0.13 0.11 0.38 -0.51 4.01 4.11 1yb0B1 GLY 98 HA3 0.03 0.17 0.66 -0.51 4.01 4.36 1yb0B1 ASP 99 H 0.07 0.22 0.17 -0.55 8.40 8.31 1yb0B1 ASP 99 HA 0.21 0.08 0.36 -0.75 4.63 4.53 1yb0B1 ASP 99 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1yb0B1 ASP 99 HB3 0.05 0.06 0.03 -0.04 2.70 2.79 1yb0B1 ARG 100 H -0.06 0.13 -0.20 -0.55 8.46 7.78 1yb0B1 ARG 100 HA -0.07 0.07 0.37 -0.75 4.34 3.96 1yb0B1 ARG 100 HB2 -0.36 0.11 0.03 -0.04 1.90 1.64 1yb0B1 ARG 100 HB3 -0.64 -0.07 -0.02 -0.04 1.80 1.02 1yb0B1 ARG 100 HG2 -0.23 0.02 0.03 -0.04 1.67 1.44 1yb0B1 ARG 100 HG3 -0.20 -0.02 0.06 -0.04 1.67 1.47 1yb0B1 ARG 100 HD2 -0.98 -0.06 -0.01 -0.04 3.22 2.12 1yb0B1 ARG 100 HD3 -0.30 0.05 0.01 -0.04 3.22 2.93 1yb0B1 TYR 101 H 0.01 0.29 -0.46 -0.55 8.29 7.59 1yb0B1 TYR 101 HA 0.03 0.15 0.41 -0.75 4.56 4.40 1yb0B1 TYR 101 HB2 -0.09 0.22 -0.04 -0.04 3.06 3.11 1yb0B1 TYR 101 HB3 -0.43 0.05 -0.05 -0.04 2.98 2.51 1yb0B1 TYR 101 HD2 -0.73 0.07 -0.26 -0.04 7.15 6.19 1yb0B1 TYR 101 HE2 -0.07 0.02 -0.10 -0.04 6.85 6.66 1yb0B1 TYR 102 H -0.17 0.40 -0.10 -0.55 8.29 7.87 1yb0B1 TYR 102 HA -0.21 0.02 0.38 -0.75 4.56 3.99 1yb0B1 TYR 102 HB2 0.03 0.06 0.06 -0.04 3.06 3.17 1yb0B1 TYR 102 HB3 0.02 0.03 0.02 -0.04 2.98 3.01 1yb0B1 TYR 102 HD2 0.13 -0.01 -0.11 -0.04 7.15 7.12 1yb0B1 TYR 102 HE2 0.15 -0.03 -0.04 -0.04 6.85 6.88 1yb0B1 LYS 103 H 0.02 0.46 -0.34 -0.55 8.42 8.00 1yb0B1 LYS 103 HA 0.03 0.06 0.46 -0.75 4.32 4.12 1yb0B1 LYS 103 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 1yb0B1 LYS 103 HB3 0.01 0.03 0.16 -0.04 1.79 1.95 1yb0B1 LYS 103 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1yb0B1 LYS 103 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 1yb0B1 LYS 103 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 1yb0B1 LYS 103 HD3 0.02 -0.04 0.03 -0.04 1.68 1.66 1yb0B1 LYS 103 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1yb0B1 LYS 103 HE3 0.02 0.06 0.03 -0.04 2.99 3.06 1yb0B1 ALA 104 H -0.08 0.42 -0.22 -0.55 8.40 7.97 1yb0B1 ALA 104 HA 0.01 0.27 0.12 -0.75 4.34 3.98 1yb0B1 ALA 104 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 1yb0B1 GLU 105 H -0.36 0.56 -0.18 -0.55 8.60 8.07 1yb0B1 GLU 105 HA -0.06 -0.00 0.38 -0.75 4.29 3.85 1yb0B1 GLU 105 HB2 -0.57 -0.01 0.05 -0.04 2.09 1.51 1yb0B1 GLU 105 HB3 -0.07 0.11 0.08 -0.04 1.99 2.07 1yb0B1 GLU 105 HG2 0.21 0.03 -0.16 -0.04 2.34 2.38 1yb0B1 GLU 105 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1yb0B1 ASN 106 H 0.01 0.53 -0.19 -0.55 8.53 8.34 1yb0B1 ASN 106 HA 0.07 0.02 0.46 -0.75 4.76 4.55 1yb0B1 ASN 106 HB2 0.03 0.13 0.17 -0.04 2.88 3.16 1yb0B1 ASN 106 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1yb0B1 ASN 106 HD21 0.05 -0.08 -0.02 -0.04 7.03 6.95 1yb0B1 ASN 106 HD22 0.05 0.02 -0.03 -0.04 7.74 7.75 1yb0B1 ASN 107 H 0.02 0.51 -0.28 -0.55 8.53 8.24 1yb0B1 ASN 107 HA 0.03 0.05 0.46 -0.75 4.76 4.54 1yb0B1 ASN 107 HB2 0.04 0.13 0.09 -0.04 2.88 3.10 1yb0B1 ASN 107 HB3 0.05 -0.08 -0.08 -0.04 2.79 2.63 1yb0B1 ASN 107 HD21 0.04 0.12 -0.20 -0.04 7.03 6.94 1yb0B1 ASN 107 HD22 0.04 0.25 -0.10 -0.04 7.74 7.89 1yb0B1 ALA 108 H 0.08 0.49 -0.28 -0.55 8.40 8.15 1yb0B1 ALA 108 HA 0.12 -0.04 0.35 -0.75 4.34 4.01 1yb0B1 ALA 108 HB3 0.18 0.03 0.06 -0.04 1.41 1.64 1yb0B1 VAL 109 H 0.11 0.35 -0.44 -0.55 8.24 7.72 1yb0B1 VAL 109 HA -0.27 0.00 0.37 -0.75 4.13 3.49 1yb0B1 VAL 109 HB -0.05 0.26 0.13 -0.04 2.12 2.41 1yb0B1 VAL 109 HG13 -0.20 -0.02 -0.32 -0.04 0.97 0.40 1yb0B1 VAL 109 HG23 -0.28 0.02 0.03 -0.04 0.95 0.67 1yb0B1 ASP 110 H 0.00 0.31 -0.25 -0.55 8.40 7.91 1yb0B1 ASP 110 HA -0.03 0.07 0.37 -0.75 4.63 4.29 1yb0B1 ASP 110 HB2 -0.01 -0.11 0.10 -0.04 2.71 2.65 1yb0B1 ASP 110 HB3 0.02 0.21 0.20 -0.04 2.70 3.08 1yb0B1 VAL 111 H 0.05 0.39 -0.12 -0.55 8.24 8.01 1yb0B1 VAL 111 HA 0.03 0.07 0.39 -0.75 4.13 3.86 1yb0B1 VAL 111 HB 0.10 0.03 0.09 -0.04 2.12 2.30 1yb0B1 VAL 111 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.86 1yb0B1 VAL 111 HG23 0.10 0.05 -0.08 -0.04 0.95 0.97 1yb0B1 VAL 112 H 0.05 0.73 -0.14 -0.55 8.24 8.34 1yb0B1 VAL 112 HA 0.02 -0.04 0.34 -0.75 4.13 3.69 1yb0B1 VAL 112 HB -0.02 0.14 0.14 -0.04 2.12 2.34 1yb0B1 VAL 112 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 1yb0B1 VAL 112 HG23 0.24 -0.00 -0.02 -0.04 0.95 1.13 1yb0B1 ARG 113 H -0.06 0.57 -0.16 -0.55 8.46 8.26 1yb0B1 ARG 113 HA -0.07 0.03 0.44 -0.75 4.34 3.99 1yb0B1 ARG 113 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 1yb0B1 ARG 113 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.68 1yb0B1 ARG 113 HG2 -0.10 0.15 0.14 -0.04 1.67 1.82 1yb0B1 ARG 113 HG3 -0.13 -0.04 0.13 -0.04 1.67 1.59 1yb0B1 ARG 113 HD2 -0.11 0.07 0.07 -0.04 3.22 3.21 1yb0B1 ARG 113 HD3 -0.08 -0.13 -0.07 -0.04 3.22 2.89 1yb0B1 GLN 114 H -0.05 0.50 -0.22 -0.55 8.47 8.15 1yb0B1 GLN 114 HA -0.08 0.02 0.47 -0.75 4.36 4.02 1yb0B1 GLN 114 HB2 -0.07 0.13 0.18 -0.04 2.15 2.35 1yb0B1 GLN 114 HB3 -0.08 -0.10 0.02 -0.04 2.02 1.82 1yb0B1 GLN 114 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 1yb0B1 GLN 114 HG3 -0.03 0.25 0.07 -0.04 2.39 2.65 1yb0B1 GLN 114 HE21 0.04 0.42 0.03 -0.04 6.97 7.41 1yb0B1 GLN 114 HE22 0.01 -0.02 -0.15 -0.04 7.69 7.49 1yb0B1 LEU 115 H -0.13 0.49 -0.13 -0.55 8.37 8.06 1yb0B1 LEU 115 HA -0.26 0.01 0.46 -0.75 4.35 3.80 1yb0B1 LEU 115 HB2 -0.11 0.12 0.09 -0.04 1.64 1.69 1yb0B1 LEU 115 HB3 -0.17 -0.02 -0.02 -0.04 1.64 1.39 1yb0B1 LEU 115 HG -0.36 0.10 0.00 -0.04 1.64 1.35 1yb0B1 LEU 115 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.57 1yb0B1 LEU 115 HD23 -1.44 -0.01 -0.04 -0.04 0.89 -0.64 1yb0B1 MET 116 H -0.07 0.52 -0.20 -0.55 8.47 8.17 1yb0B1 MET 116 HA -0.02 -0.02 0.40 -0.75 4.52 4.13 1yb0B1 MET 116 HB2 -0.05 0.11 0.16 -0.04 2.15 2.33 1yb0B1 MET 116 HB3 -0.04 0.03 -0.01 -0.04 2.03 1.98 1yb0B1 MET 116 HG2 -0.00 0.07 -0.14 -0.04 2.63 2.52 1yb0B1 MET 116 HG3 -0.01 0.02 -0.05 -0.04 2.56 2.47 1yb0B1 MET 116 HE3 -0.04 -0.01 -0.11 -0.04 2.10 1.91 1yb0B1 SER 117 H -0.08 0.46 -0.20 -0.55 8.46 8.09 1yb0B1 SER 117 HA -0.07 0.03 0.46 -0.75 4.49 4.15 1yb0B1 SER 117 HB2 -0.07 0.06 0.13 -0.04 3.95 4.03 1yb0B1 SER 117 HB3 -0.09 0.09 0.14 -0.04 3.93 4.03 1yb0B1 MET 118 H -0.17 0.48 -0.16 -0.55 8.47 8.07 1yb0B1 MET 118 HA -0.28 -0.01 0.40 -0.75 4.52 3.88 1yb0B1 MET 118 HB2 -0.30 0.22 0.18 -0.04 2.15 2.21 1yb0B1 MET 118 HB3 -0.56 0.04 0.09 -0.04 2.03 1.56 1yb0B1 MET 118 HG2 -0.81 -0.00 -0.03 -0.04 2.63 1.74 1yb0B1 MET 118 HG3 -0.30 -0.04 0.06 -0.04 2.56 2.23 1yb0B1 MET 118 HE3 0.12 -0.02 -0.01 -0.04 2.10 2.15 1yb0B1 TYR 119 H -0.10 0.50 -0.19 -0.55 8.29 7.95 1yb0B1 TYR 119 HA -0.06 0.18 0.90 -0.75 4.56 4.82 1yb0B1 TYR 119 HB2 -0.11 0.04 -0.03 -0.04 3.06 2.91 1yb0B1 TYR 119 HB3 -0.07 0.11 0.07 -0.04 2.98 3.04 1yb0B1 TYR 119 HD2 -0.15 0.07 -0.00 -0.04 7.15 7.03 1yb0B1 TYR 119 HE2 -0.30 -0.06 -0.04 -0.04 6.85 6.41 1yb0B1 ASN 120 H -0.06 0.24 -0.37 -0.55 8.53 7.80 1yb0B1 ASN 120 HA -0.03 0.04 0.31 -0.75 4.76 4.32 1yb0B1 ASN 120 HB2 -0.03 -0.02 -0.12 -0.04 2.88 2.67 1yb0B1 ASN 120 HB3 -0.01 0.16 0.00 -0.04 2.79 2.90 1yb0B1 ASN 120 HD21 -0.02 -0.09 0.03 -0.04 7.03 6.91 1yb0B1 ASN 120 HD22 -0.01 0.03 0.05 -0.04 7.74 7.76 1yb0B1 ILE 121 H -0.00 0.33 0.02 -0.55 8.25 8.05 1yb0B1 ILE 121 HA -0.02 0.22 0.70 -0.75 4.18 4.32 1yb0B1 ILE 121 HB 0.01 -0.12 -0.05 -0.04 1.89 1.69 1yb0B1 ILE 121 HG12 -0.03 0.15 -0.36 -0.04 1.49 1.21 1yb0B1 ILE 121 HG13 0.06 -0.04 -0.45 -0.04 1.21 0.74 1yb0B1 ILE 121 HG23 0.03 0.04 -0.26 -0.04 0.93 0.70 1yb0B1 ILE 121 HD13 -0.01 -0.05 -0.42 -0.04 0.88 0.37 1yb0B1 PRO 122 HA -0.01 0.13 0.54 -0.51 4.44 4.59 1yb0B1 PRO 122 HB2 0.01 -0.16 0.06 -0.04 2.28 2.15 1yb0B1 PRO 122 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 1yb0B1 PRO 122 HG2 0.03 -0.09 0.06 -0.04 2.03 1.99 1yb0B1 PRO 122 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1yb0B1 PRO 122 HD2 -0.03 0.22 0.28 -0.04 3.68 4.12 1yb0B1 PRO 122 HD3 -0.02 0.31 0.19 -0.04 3.65 4.09 1yb0B1 ILE 123 H -0.01 0.18 0.15 -0.55 8.25 8.02 1yb0B1 ILE 123 HA -0.00 0.14 0.34 -0.75 4.18 3.90 1yb0B1 ILE 123 HB -0.04 0.10 0.13 -0.04 1.89 2.05 1yb0B1 ILE 123 HG12 -0.07 0.00 0.01 -0.04 1.49 1.39 1yb0B1 ILE 123 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 1yb0B1 ILE 123 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1yb0B1 ILE 123 HD13 -0.10 0.02 0.02 -0.04 0.88 0.78 1yb0B1 GLU 124 H 0.03 0.06 -0.26 -0.55 8.60 7.88 1yb0B1 GLU 124 HA 0.05 0.08 0.44 -0.75 4.29 4.10 1yb0B1 GLU 124 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 1yb0B1 GLU 124 HB3 0.03 -0.04 0.07 -0.04 1.99 2.02 1yb0B1 GLU 124 HG2 0.07 0.10 -0.20 -0.04 2.34 2.26 1yb0B1 GLU 124 HG3 0.06 0.01 -0.08 -0.04 2.34 2.29 1yb0B1 ASN 125 H 0.09 0.48 -0.56 -0.55 8.53 7.99 1yb0B1 ASN 125 HA 0.28 0.14 0.82 -0.75 4.76 5.24 1yb0B1 ASN 125 HB2 0.08 0.13 0.12 -0.04 2.88 3.17 1yb0B1 ASN 125 HB3 0.22 0.01 0.35 -0.04 2.79 3.33 1yb0B1 ASN 125 HD21 -0.08 -0.12 0.04 -0.04 7.03 6.83 1yb0B1 ASN 125 HD22 -0.25 0.54 0.21 -0.04 7.74 8.20 1yb0B1 VAL 126 H 0.14 0.40 -0.31 -0.55 8.24 7.92 1yb0B1 VAL 126 HA 0.23 0.10 0.86 -0.75 4.13 4.57 1yb0B1 VAL 126 HB 0.10 0.06 0.18 -0.04 2.12 2.41 1yb0B1 VAL 126 HG13 0.24 -0.04 -0.10 -0.04 0.97 1.04 1yb0B1 VAL 126 HG23 0.06 0.01 -0.08 -0.04 0.95 0.89 1yb0B1 ARG 127 H 0.27 0.83 0.38 -0.55 8.46 9.39 1yb0B1 ARG 127 HA 0.20 0.18 1.01 -0.75 4.34 4.97 1yb0B1 ARG 127 HB2 -0.15 -0.02 -0.09 -0.04 1.90 1.60 1yb0B1 ARG 127 HB3 -0.53 -0.08 0.07 -0.04 1.80 1.22 1yb0B1 ARG 127 HG2 0.11 0.05 -0.57 -0.04 1.67 1.21 1yb0B1 ARG 127 HG3 -0.47 -0.02 -0.16 -0.04 1.67 0.98 1yb0B1 ARG 127 HD2 -0.36 -0.09 -0.05 -0.04 3.22 2.68 1yb0B1 ARG 127 HD3 -0.02 0.12 -0.20 -0.04 3.22 3.08 1yb0B1 THR 128 H -0.45 0.13 0.21 -0.55 8.28 7.63 1yb0B1 THR 128 HA -0.53 0.22 0.85 -0.75 4.39 4.17 1yb0B1 THR 128 HB -0.61 0.09 0.30 -0.04 4.32 4.06 1yb0B1 THR 128 HG23 -1.90 0.02 0.04 -0.04 1.22 -0.66 1yb0B1 HIS 129 H -0.19 0.36 0.26 -0.55 8.41 8.30 1yb0B1 HIS 129 HA 0.12 0.06 0.41 -0.75 4.63 4.47 1yb0B1 HIS 129 HB2 -0.34 0.03 0.02 -0.04 3.26 2.93 1yb0B1 HIS 129 HB3 -0.07 0.05 0.11 -0.04 3.20 3.24 1yb0B1 HIS 129 HD2 0.19 -0.12 0.08 -0.04 6.97 7.08 1yb0B1 HIS 129 HE1 0.15 0.00 -0.09 -0.04 7.75 7.77 1yb0B1 GLN 130 H -0.19 0.47 0.11 -0.55 8.47 8.31 1yb0B1 GLN 130 HA -0.13 0.01 0.33 -0.75 4.36 3.82 1yb0B1 GLN 130 HB2 -0.22 -0.03 0.20 -0.04 2.15 2.05 1yb0B1 GLN 130 HB3 -0.28 -0.09 0.04 -0.04 2.02 1.64 1yb0B1 GLN 130 HG2 -0.12 -0.02 -0.21 -0.04 2.40 2.01 1yb0B1 GLN 130 HG3 -0.08 0.15 -0.25 -0.04 2.39 2.17 1yb0B1 GLN 130 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 1yb0B1 GLN 130 HE22 0.07 0.07 -0.11 -0.04 7.69 7.67 1yb0B1 SER 131 H -0.34 0.12 -0.42 -0.55 8.46 7.28 1yb0B1 SER 131 HA -0.23 0.06 0.35 -0.75 4.49 3.91 1yb0B1 SER 131 HB2 -0.45 0.03 0.10 -0.04 3.95 3.59 1yb0B1 SER 131 HB3 -0.43 -0.14 0.13 -0.04 3.93 3.45 1yb0B1 TRP 132 H -0.02 0.45 -0.32 -0.55 7.97 7.53 1yb0B1 TRP 132 HA -0.03 0.15 0.75 -0.75 4.62 4.73 1yb0B1 TRP 132 HB2 0.08 0.14 0.15 -0.04 3.23 3.56 1yb0B1 TRP 132 HB3 0.02 -0.14 0.01 -0.04 3.23 3.09 1yb0B1 TRP 132 HD1 -0.04 -0.04 -0.02 -0.04 7.22 7.07 1yb0B1 TRP 132 HE1 -0.04 0.00 -0.21 -0.04 10.20 9.91 1yb0B1 TRP 132 HE3 -0.09 0.04 0.00 -0.04 7.59 7.50 1yb0B1 TRP 132 HZ2 -0.35 0.05 -0.20 -0.04 7.44 6.90 1yb0B1 TRP 132 HZ3 -0.28 0.02 -0.07 -0.04 7.13 6.76 1yb0B1 TRP 132 HH2 -1.63 0.07 -0.15 -0.04 7.19 5.43 1yb0B1 SER 133 H 0.20 0.16 0.11 -0.55 8.46 8.39 1yb0B1 SER 133 HA 0.13 0.25 1.00 -0.75 4.49 5.11 1yb0B1 SER 133 HB2 0.14 0.02 0.09 -0.04 3.95 4.15 1yb0B1 SER 133 HB3 0.25 0.11 -0.20 -0.04 3.93 4.06 1yb0B1 GLY 134 H 0.01 0.47 0.20 -0.55 8.43 8.57 1yb0B1 GLY 134 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 1yb0B1 GLY 134 HA3 -0.00 0.15 0.64 -0.51 4.01 4.28 1yb0B1 LYS 135 H -0.09 0.07 -0.34 -0.55 8.42 7.51 1yb0B1 LYS 135 HA -0.06 0.09 0.37 -0.75 4.32 3.95 1yb0B1 LYS 135 HB2 -0.17 0.10 -0.03 -0.04 1.87 1.73 1yb0B1 LYS 135 HB3 -0.66 -0.04 -0.08 -0.04 1.79 0.97 1yb0B1 LYS 135 HG2 -0.19 -0.09 -0.53 -0.04 1.46 0.61 1yb0B1 LYS 135 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.28 1yb0B1 LYS 135 HD2 -0.04 0.05 -0.08 -0.04 1.69 1.58 1yb0B1 LYS 135 HD3 -0.34 -0.01 -0.13 -0.04 1.68 1.17 1yb0B1 LYS 135 HE2 -0.00 -0.08 -0.12 -0.04 2.99 2.74 1yb0B1 LYS 135 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 1yb0B1 TYR 136 H 0.05 0.16 0.11 -0.55 8.29 8.06 1yb0B1 TYR 136 HA -0.11 0.12 0.45 -0.75 4.56 4.27 1yb0B1 TYR 136 HB2 -0.08 0.08 0.16 -0.04 3.06 3.18 1yb0B1 TYR 136 HB3 -0.09 -0.03 0.25 -0.04 2.98 3.07 1yb0B1 TYR 136 HD2 -0.04 0.01 0.05 -0.04 7.15 7.12 1yb0B1 TYR 136 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1yb0B1 CYS 137 H -0.22 0.64 0.12 -0.55 8.50 8.49 1yb0B1 CYS 137 HA -0.09 -0.17 0.79 -0.75 4.58 4.36 1yb0B1 CYS 137 HB2 -0.01 0.11 -0.16 -0.04 2.97 2.87 1yb0B1 CYS 137 HB3 -0.18 0.05 -0.06 -0.04 2.97 2.74 1yb0B1 PRO 138 HA -0.02 -0.05 0.45 -0.51 4.44 4.31 1yb0B1 PRO 138 HB2 -0.08 -0.10 -0.03 -0.04 2.28 2.03 1yb0B1 PRO 138 HB3 -0.03 0.10 -0.21 -0.04 2.02 1.84 1yb0B1 PRO 138 HG2 -0.21 -0.10 0.10 -0.04 2.03 1.77 1yb0B1 PRO 138 HG3 -0.14 0.15 0.02 -0.04 2.03 2.02 1yb0B1 PRO 138 HD2 -0.50 0.10 0.21 -0.04 3.68 3.45 1yb0B1 PRO 138 HD3 -0.33 0.35 0.52 -0.04 3.65 4.15 1yb0B1 HIS 139 H 0.08 0.21 0.25 -0.55 8.41 8.41 1yb0B1 HIS 139 HA -0.55 0.11 0.20 -0.75 4.63 3.64 1yb0B1 HIS 139 HB2 0.13 0.07 0.11 -0.04 3.26 3.54 1yb0B1 HIS 139 HB3 -0.02 0.21 0.27 -0.04 3.20 3.62 1yb0B1 HIS 139 HD2 0.10 0.00 0.06 -0.04 6.97 7.08 1yb0B1 HIS 139 HE1 0.07 0.33 -0.01 -0.04 7.75 8.11 1yb0B1 ARG 140 H -1.10 0.04 -0.08 -0.55 8.46 6.76 1yb0B1 ARG 140 HA -0.19 0.18 0.46 -0.75 4.34 4.04 1yb0B1 ARG 140 HB2 -0.73 0.13 0.12 -0.04 1.90 1.38 1yb0B1 ARG 140 HB3 -0.71 -0.07 0.06 -0.04 1.80 1.04 1yb0B1 ARG 140 HG2 -0.26 -0.02 -0.14 -0.04 1.67 1.21 1yb0B1 ARG 140 HG3 -0.17 0.06 0.04 -0.04 1.67 1.56 1yb0B1 ARG 140 HD2 -1.48 -0.08 -0.01 -0.04 3.22 1.61 1yb0B1 ARG 140 HD3 -0.44 -0.02 -0.03 -0.04 3.22 2.69 1yb0B1 MET 141 H -0.19 0.08 -0.22 -0.55 8.47 7.59 1yb0B1 MET 141 HA 0.06 0.07 0.35 -0.75 4.52 4.25 1yb0B1 MET 141 HB2 -0.02 0.12 0.05 -0.04 2.15 2.26 1yb0B1 MET 141 HB3 0.17 -0.05 -0.10 -0.04 2.03 2.00 1yb0B1 MET 141 HG2 0.15 0.04 -0.08 -0.04 2.63 2.70 1yb0B1 MET 141 HG3 0.07 -0.11 -0.04 -0.04 2.56 2.45 1yb0B1 MET 141 HE3 -0.29 0.01 -0.14 -0.04 2.10 1.63 1yb0B1 LEU 142 H -0.22 0.53 -0.19 -0.55 8.37 7.95 1yb0B1 LEU 142 HA -0.08 0.00 0.49 -0.75 4.35 4.01 1yb0B1 LEU 142 HB2 -0.72 0.08 0.00 -0.04 1.64 0.96 1yb0B1 LEU 142 HB3 -0.33 0.04 -0.05 -0.04 1.64 1.27 1yb0B1 LEU 142 HG -0.37 0.00 -0.13 -0.04 1.64 1.10 1yb0B1 LEU 142 HD13 -0.60 0.00 -0.34 -0.04 0.93 -0.06 1yb0B1 LEU 142 HD23 -0.29 -0.00 -0.05 -0.04 0.89 0.51 1yb0B1 ALA 143 H -0.06 0.54 -0.07 -0.55 8.40 8.25 1yb0B1 ALA 143 HA 0.16 0.05 0.40 -0.75 4.34 4.20 1yb0B1 ALA 143 HB3 0.15 -0.01 0.12 -0.04 1.41 1.64 1yb0B1 GLU 144 H 0.03 0.37 -0.28 -0.55 8.60 8.18 1yb0B1 GLU 144 HA 0.06 0.21 0.80 -0.75 4.29 4.61 1yb0B1 GLU 144 HB2 0.10 -0.06 0.02 -0.04 2.09 2.12 1yb0B1 GLU 144 HB3 0.09 -0.02 0.10 -0.04 1.99 2.12 1yb0B1 GLU 144 HG2 0.07 0.04 -0.13 -0.04 2.34 2.28 1yb0B1 GLU 144 HG3 0.04 0.16 0.05 -0.04 2.34 2.55 1yb0B1 GLY 145 H 0.06 0.30 -0.37 -0.55 8.43 7.87 1yb0B1 GLY 145 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1yb0B1 GLY 145 HA3 0.07 0.08 0.44 -0.51 4.01 4.08 1yb0B1 ARG 146 H 0.12 0.57 0.08 -0.55 8.46 8.68 1yb0B1 ARG 146 HA 0.11 0.22 0.79 -0.75 4.34 4.71 1yb0B1 ARG 146 HB2 0.16 -0.07 0.02 -0.04 1.90 1.98 1yb0B1 ARG 146 HB3 0.17 -0.03 0.06 -0.04 1.80 1.97 1yb0B1 ARG 146 HG2 0.12 0.07 -0.12 -0.04 1.67 1.70 1yb0B1 ARG 146 HG3 0.13 0.04 -0.29 -0.04 1.67 1.51 1yb0B1 ARG 146 HD2 0.34 0.04 -0.08 -0.04 3.22 3.47 1yb0B1 ARG 146 HD3 0.29 -0.07 -0.12 -0.04 3.22 3.27 1yb0B1 TRP 147 H 0.29 0.20 -0.08 -0.55 7.97 7.83 1yb0B1 TRP 147 HA 0.06 0.08 0.38 -0.75 4.62 4.39 1yb0B1 TRP 147 HB2 -0.04 -0.02 -0.01 -0.04 3.23 3.12 1yb0B1 TRP 147 HB3 -0.00 0.03 0.04 -0.04 3.23 3.25 1yb0B1 TRP 147 HD1 0.00 0.02 -0.14 -0.04 7.22 7.06 1yb0B1 TRP 147 HE1 -0.00 0.12 -0.02 -0.04 10.20 10.25 1yb0B1 TRP 147 HE3 -0.18 -0.09 -0.06 -0.04 7.59 7.22 1yb0B1 TRP 147 HZ2 0.03 0.24 -0.28 -0.04 7.44 7.39 1yb0B1 TRP 147 HZ3 -0.33 -0.03 -0.07 -0.04 7.13 6.66 1yb0B1 TRP 147 HH2 0.05 0.11 -0.25 -0.04 7.19 7.06 1yb0B1 GLY 148 H 0.18 0.15 -0.17 -0.55 8.43 8.05 1yb0B1 GLY 148 HA2 -0.03 0.11 0.35 -0.51 4.01 3.92 1yb0B1 GLY 148 HA3 0.04 0.10 0.26 -0.51 4.01 3.91 1yb0B1 ALA 149 H 0.04 0.14 -0.28 -0.55 8.40 7.75 1yb0B1 ALA 149 HA -0.03 0.07 0.38 -0.75 4.34 4.01 1yb0B1 ALA 149 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1yb0B1 PHE 150 H 0.07 0.40 -0.26 -0.55 8.34 8.00 1yb0B1 PHE 150 HA -0.12 0.02 0.41 -0.75 4.62 4.17 1yb0B1 PHE 150 HB2 -0.07 -0.00 0.07 -0.04 3.15 3.10 1yb0B1 PHE 150 HB3 -0.43 0.10 0.17 -0.04 3.06 2.86 1yb0B1 PHE 150 HD2 -0.59 0.02 -0.13 -0.04 7.28 6.54 1yb0B1 PHE 150 HE2 -0.12 0.08 -0.13 -0.04 7.38 7.17 1yb0B1 PHE 150 HZ 0.00 0.04 -0.19 -0.04 7.32 7.13 1yb0B1 ILE 151 H -0.36 0.60 -0.09 -0.55 8.25 7.86 1yb0B1 ILE 151 HA -0.47 0.04 0.40 -0.75 4.18 3.40 1yb0B1 ILE 151 HB -0.28 0.10 0.15 -0.04 1.89 1.82 1yb0B1 ILE 151 HG12 -1.37 0.08 0.06 -0.04 1.49 0.21 1yb0B1 ILE 151 HG13 -0.44 -0.02 0.00 -0.04 1.21 0.71 1yb0B1 ILE 151 HG23 -0.15 0.00 -0.09 -0.04 0.93 0.65 1yb0B1 ILE 151 HD13 -0.43 0.01 -0.02 -0.04 0.88 0.40 1yb0B1 GLN 152 H -0.17 0.39 -0.23 -0.55 8.47 7.91 1yb0B1 GLN 152 HA -0.12 0.04 0.43 -0.75 4.36 3.95 1yb0B1 GLN 152 HB2 -0.09 0.08 0.13 -0.04 2.15 2.23 1yb0B1 GLN 152 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 1yb0B1 GLN 152 HG2 -0.07 0.19 0.05 -0.04 2.40 2.53 1yb0B1 GLN 152 HG3 -0.05 -0.04 -0.01 -0.04 2.39 2.25 1yb0B1 GLN 152 HE21 -0.05 -0.00 -0.05 -0.04 6.97 6.83 1yb0B1 GLN 152 HE22 -0.06 0.02 -0.03 -0.04 7.69 7.58 1yb0B1 LYS 153 H -0.21 0.46 -0.19 -0.55 8.42 7.93 1yb0B1 LYS 153 HA -0.13 -0.01 0.41 -0.75 4.32 3.85 1yb0B1 LYS 153 HB2 -0.29 0.12 0.15 -0.04 1.87 1.81 1yb0B1 LYS 153 HB3 -0.16 -0.05 0.01 -0.04 1.79 1.54 1yb0B1 LYS 153 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.30 1yb0B1 LYS 153 HG3 -0.09 0.18 0.08 -0.04 1.46 1.58 1yb0B1 LYS 153 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1yb0B1 LYS 153 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1yb0B1 LYS 153 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1yb0B1 LYS 153 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.83 1yb0B1 VAL 154 H -0.42 0.46 -0.15 -0.55 8.24 7.57 1yb0B1 VAL 154 HA -0.25 0.06 0.46 -0.75 4.13 3.64 1yb0B1 VAL 154 HB -0.40 0.07 0.16 -0.04 2.12 1.92 1yb0B1 VAL 154 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.60 1yb0B1 VAL 154 HG23 -0.79 0.02 0.04 -0.04 0.95 0.18 1yb0B1 LYS 155 H -0.19 0.52 -0.11 -0.55 8.42 8.09 1yb0B1 LYS 155 HA -0.10 0.00 0.40 -0.75 4.32 3.87 1yb0B1 LYS 155 HB2 -0.11 0.02 0.12 -0.04 1.87 1.87 1yb0B1 LYS 155 HB3 -0.10 0.04 0.15 -0.04 1.79 1.84 1yb0B1 LYS 155 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.22 1yb0B1 LYS 155 HG3 -0.06 -0.07 0.06 -0.04 1.46 1.35 1yb0B1 LYS 155 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1yb0B1 LYS 155 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.55 1yb0B1 LYS 155 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1yb0B1 LYS 155 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1yb0B1 SER 156 H -0.10 0.40 -0.10 -0.55 8.46 8.11 1yb0B1 SER 156 HA -0.06 0.26 0.79 -0.75 4.49 4.72 1yb0B1 SER 156 HB2 -0.05 -0.07 0.15 -0.04 3.95 3.95 1yb0B1 SER 156 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.84 1yb0B1 GLY 157 H -0.10 0.51 0.02 -0.55 8.43 8.32 1yb0B1 GLY 157 HA2 -0.06 -0.02 0.52 -0.51 4.01 3.94 1yb0B1 GLY 157 HA3 -0.08 0.03 0.35 -0.51 4.01 3.80 1yb0B1 ASN 158 H -0.04 0.10 0.06 -0.55 8.53 8.10 1yb0B1 ASN 158 HA -0.04 0.25 0.85 -0.75 4.76 5.06 1yb0B1 ASN 158 HB2 -0.03 0.06 0.02 -0.04 2.88 2.89 1yb0B1 ASN 158 HB3 -0.03 -0.06 0.21 -0.04 2.79 2.87 1yb0B1 ASN 158 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 1yb0B1 ASN 158 HD22 -0.02 -0.04 0.07 -0.04 7.74 7.71 1yb0B1 VAL 159 H -0.04 0.39 -0.24 -0.55 8.24 7.80 1yb0B1 VAL 159 HA -0.02 0.22 0.69 -0.75 4.13 4.27 1yb0B1 VAL 159 HB -0.02 0.02 0.01 -0.04 2.12 2.09 1yb0B1 VAL 159 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 1yb0B1 VAL 159 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75