============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 4 1.000 21.237 25.009 23.862 -99.200 -91.000 HIS 19 0.900 24.659 27.181 22.154 -99.200 -91.000 TRP 28 1.040 19.257 15.580 17.371 -99.200 -91.000 TRP6 28 1.020 20.781 14.576 15.852 -99.200 -91.000 TRP 30 1.040 20.919 14.261 8.524 -99.200 -91.000 TRP6 30 1.020 23.272 14.224 8.754 -99.200 -91.000 HIS 37 0.900 25.134 -8.602 -1.294 -99.200 -91.000 PHE 48 1.000 14.549 22.424 14.151 -99.200 -91.000 TYR 51 0.840 9.249 23.755 24.569 -99.200 -91.000 HIS 66 0.900 19.686 29.984 -0.667 -99.200 -91.000 TYR 67 0.840 16.828 31.040 7.199 -99.200 -91.000 TYR 85 0.840 27.314 14.824 23.015 -99.200 -91.000 PHE 117 1.000 21.338 19.098 5.410 -99.200 -91.000 TYR 124 0.840 31.630 11.892 19.653 -99.200 -91.000 TYR 140 0.840 29.661 13.185 6.764 -99.200 -91.000 TRP 142 1.040 28.730 13.975 0.601 -99.200 -91.000 TRP6 142 1.020 30.580 12.648 -0.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y12B1 ALA 2 HA 0.03 -0.10 0.26 -0.75 4.34 3.77 1y12B1 ALA 2 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 1y12B1 VAL 3 H 0.06 0.04 0.11 -0.55 8.24 7.90 1y12B1 VAL 3 HA 0.08 0.04 0.57 -0.75 4.13 4.06 1y12B1 VAL 3 HB 0.20 0.16 0.03 -0.04 2.12 2.47 1y12B1 VAL 3 HG13 0.18 -0.04 0.02 -0.04 0.97 1.09 1y12B1 VAL 3 HG23 0.14 -0.02 -0.06 -0.04 0.95 0.98 1y12B1 ASP 4 H 0.04 0.50 0.14 -0.55 8.40 8.53 1y12B1 ASP 4 HA -0.16 0.22 0.71 -0.75 4.63 4.64 1y12B1 ASP 4 HB2 0.07 0.02 0.08 -0.04 2.71 2.83 1y12B1 ASP 4 HB3 -0.22 -0.03 0.08 -0.04 2.70 2.49 1y12B1 PHE 6 HA -0.15 -0.00 0.45 -0.75 4.62 4.17 1y12B1 PHE 6 HB2 -0.44 -0.02 -0.02 -0.04 3.15 2.64 1y12B1 PHE 6 HB3 -0.16 -0.03 -0.01 -0.04 3.06 2.82 1y12B1 PHE 6 HD2 -0.34 0.05 -0.18 -0.04 7.28 6.77 1y12B1 PHE 6 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.15 1y12B1 PHE 6 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 1y12B1 ILE 7 H -0.04 0.46 0.30 -0.55 8.25 8.41 1y12B1 ILE 7 HA -0.21 0.41 0.95 -0.75 4.18 4.58 1y12B1 ILE 7 HB -0.51 0.04 -0.12 -0.04 1.89 1.27 1y12B1 ILE 7 HG12 -0.34 -0.05 -0.35 -0.04 1.49 0.70 1y12B1 ILE 7 HG13 -0.33 0.08 -0.34 -0.04 1.21 0.58 1y12B1 ILE 7 HG23 -0.67 -0.02 -0.09 -0.04 0.93 0.11 1y12B1 ILE 7 HD13 -0.65 -0.01 -0.17 -0.04 0.88 0.01 1y12B1 LYS 8 H -0.13 0.64 0.31 -0.55 8.42 8.68 1y12B1 LYS 8 HA -0.08 0.14 0.96 -0.75 4.32 4.58 1y12B1 LYS 8 HB2 -0.04 -0.00 0.06 -0.04 1.87 1.85 1y12B1 LYS 8 HB3 -0.08 -0.07 0.16 -0.04 1.79 1.76 1y12B1 LYS 8 HG2 -0.08 0.13 -0.21 -0.04 1.46 1.26 1y12B1 LYS 8 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 1y12B1 LYS 8 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 1y12B1 LYS 8 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.46 1y12B1 LYS 8 HE2 -0.04 0.08 -0.03 -0.04 2.99 2.96 1y12B1 LYS 8 HE3 -0.04 0.05 -0.06 -0.04 2.99 2.89 1y12B1 ILE 9 H -0.15 0.30 0.05 -0.55 8.25 7.91 1y12B1 ILE 9 HA -0.21 0.13 1.04 -0.75 4.18 4.38 1y12B1 ILE 9 HB -0.28 -0.01 0.07 -0.04 1.89 1.63 1y12B1 ILE 9 HG12 -0.17 0.02 -0.15 -0.04 1.49 1.15 1y12B1 ILE 9 HG13 -0.20 -0.09 -0.48 -0.04 1.21 0.40 1y12B1 ILE 9 HG23 -0.73 -0.00 -0.15 -0.04 0.93 0.01 1y12B1 ILE 9 HD13 0.01 0.01 -0.14 -0.04 0.88 0.71 1y12B1 GLY 10 H -0.14 0.66 0.32 -0.55 8.43 8.73 1y12B1 GLY 10 HA2 0.03 -0.01 0.42 -0.51 4.01 3.95 1y12B1 GLY 10 HA3 0.04 -0.04 0.48 -0.51 4.01 3.97 1y12B1 ASP 11 H 0.07 0.09 0.21 -0.55 8.40 8.22 1y12B1 ASP 11 HA -0.02 0.26 0.85 -0.75 4.63 4.96 1y12B1 ASP 11 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 1y12B1 ASP 11 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 1y12B1 VAL 12 H -0.08 0.40 0.05 -0.55 8.24 8.06 1y12B1 VAL 12 HA 0.01 -0.00 0.51 -0.75 4.13 3.90 1y12B1 VAL 12 HB -0.13 0.04 0.10 -0.04 2.12 2.09 1y12B1 VAL 12 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1y12B1 VAL 12 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 1y12B1 LYS 13 H 0.01 0.09 0.22 -0.55 8.42 8.18 1y12B1 LYS 13 HA -0.01 0.36 0.95 -0.75 4.32 4.87 1y12B1 LYS 13 HB2 0.01 -0.11 0.16 -0.04 1.87 1.89 1y12B1 LYS 13 HB3 0.01 0.10 0.14 -0.04 1.79 1.99 1y12B1 LYS 13 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 1y12B1 LYS 13 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1y12B1 LYS 13 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1y12B1 LYS 13 HD3 -0.01 0.11 -0.24 -0.04 1.68 1.50 1y12B1 LYS 13 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1y12B1 LYS 13 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1y12B1 GLY 14 H 0.01 0.63 0.01 -0.55 8.43 8.54 1y12B1 GLY 14 HA2 0.04 -0.05 0.71 -0.51 4.01 4.20 1y12B1 GLY 14 HA3 0.05 -0.01 0.11 -0.51 4.01 3.64 1y12B1 GLU 15 H 0.07 0.04 0.20 -0.55 8.60 8.36 1y12B1 GLU 15 HA 0.03 0.31 0.93 -0.75 4.29 4.81 1y12B1 GLU 15 HB2 0.06 -0.03 0.14 -0.04 2.09 2.21 1y12B1 GLU 15 HB3 0.03 0.05 0.20 -0.04 1.99 2.22 1y12B1 GLU 15 HG2 0.02 0.15 -0.05 -0.04 2.34 2.42 1y12B1 GLU 15 HG3 0.04 -0.21 -0.13 -0.04 2.34 1.99 1y12B1 SER 16 H 0.07 0.54 0.03 -0.55 8.46 8.56 1y12B1 SER 16 HA 0.12 -0.02 0.40 -0.75 4.49 4.23 1y12B1 SER 16 HB2 0.18 -0.01 -0.17 -0.04 3.95 3.90 1y12B1 SER 16 HB3 0.07 0.11 0.05 -0.04 3.93 4.12 1y12B1 LYS 17 H 0.09 0.10 0.21 -0.55 8.42 8.27 1y12B1 LYS 17 HA 0.02 0.21 0.71 -0.75 4.32 4.51 1y12B1 LYS 17 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 1y12B1 LYS 17 HB3 0.03 0.01 0.15 -0.04 1.79 1.93 1y12B1 LYS 17 HG2 0.03 0.08 0.08 -0.04 1.46 1.62 1y12B1 LYS 17 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1y12B1 LYS 17 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1y12B1 LYS 17 HD3 0.02 0.09 -0.02 -0.04 1.68 1.72 1y12B1 LYS 17 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1y12B1 LYS 17 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1y12B1 ASP 18 H 0.07 -0.01 -0.30 -0.55 8.40 7.61 1y12B1 ASP 18 HA 0.05 0.05 0.33 -0.75 4.63 4.31 1y12B1 ASP 18 HB2 0.14 0.06 0.01 -0.04 2.71 2.89 1y12B1 ASP 18 HB3 -0.22 -0.02 -0.19 -0.04 2.70 2.23 1y12B1 LYS 19 H -0.00 0.08 0.18 -0.55 8.42 8.13 1y12B1 LYS 19 HA -0.03 0.17 0.38 -0.75 4.32 4.08 1y12B1 LYS 19 HB2 -0.01 -0.10 0.17 -0.04 1.87 1.88 1y12B1 LYS 19 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 1y12B1 LYS 19 HG2 -0.01 0.05 0.07 -0.04 1.46 1.53 1y12B1 LYS 19 HG3 0.00 0.03 0.10 -0.04 1.46 1.56 1y12B1 LYS 19 HD2 0.01 -0.09 0.09 -0.04 1.69 1.65 1y12B1 LYS 19 HD3 -0.00 0.02 0.04 -0.04 1.68 1.71 1y12B1 LYS 19 HE2 0.01 0.04 0.04 -0.04 2.99 3.03 1y12B1 LYS 19 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1y12B1 THR 20 H -0.09 -0.04 -0.12 -0.55 8.28 7.48 1y12B1 THR 20 HA -0.17 0.28 0.88 -0.75 4.39 4.63 1y12B1 THR 20 HB -0.29 0.06 0.05 -0.04 4.32 4.10 1y12B1 THR 20 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.08 1y12B1 HIS 21 H -0.22 -0.10 -0.34 -0.55 8.41 7.21 1y12B1 HIS 21 HA -0.24 0.32 0.77 -0.75 4.63 4.72 1y12B1 HIS 21 HB2 -1.29 -0.12 -0.04 -0.04 3.26 1.78 1y12B1 HIS 21 HB3 -0.53 -0.02 0.05 -0.04 3.20 2.66 1y12B1 HIS 21 HD2 -0.52 -0.13 -0.19 -0.04 6.97 6.08 1y12B1 HIS 21 HE1 -0.09 0.01 -0.11 -0.04 7.75 7.52 1y12B1 ALA 22 H -0.12 0.16 -0.48 -0.55 8.40 7.42 1y12B1 ALA 22 HA -0.03 0.05 0.24 -0.75 4.34 3.85 1y12B1 ALA 22 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1y12B1 GLU 23 H 0.01 0.52 0.20 -0.55 8.60 8.78 1y12B1 GLU 23 HA 0.01 0.11 0.25 -0.75 4.29 3.90 1y12B1 GLU 23 HB2 -0.02 0.19 -0.12 -0.04 2.09 2.11 1y12B1 GLU 23 HB3 -0.00 -0.06 0.21 -0.04 1.99 2.09 1y12B1 GLU 23 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1y12B1 GLU 23 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.00 1y12B1 GLU 24 H 0.01 0.43 -0.44 -0.55 8.60 8.05 1y12B1 GLU 24 HA -0.00 0.20 0.80 -0.75 4.29 4.54 1y12B1 GLU 24 HB2 0.05 0.02 -0.01 -0.04 2.09 2.11 1y12B1 GLU 24 HB3 0.03 0.01 -0.00 -0.04 1.99 1.99 1y12B1 GLU 24 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.24 1y12B1 GLU 24 HG3 -0.02 0.13 -0.25 -0.04 2.34 2.15 1y12B1 ILE 25 H 0.01 0.68 0.29 -0.55 8.25 8.69 1y12B1 ILE 25 HA 0.08 -0.10 0.89 -0.75 4.18 4.30 1y12B1 ILE 25 HB -0.03 0.14 0.19 -0.04 1.89 2.15 1y12B1 ILE 25 HG12 0.07 -0.11 -0.02 -0.04 1.49 1.38 1y12B1 ILE 25 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.05 1y12B1 ILE 25 HG23 0.16 0.01 -0.15 -0.04 0.93 0.92 1y12B1 ILE 25 HD13 0.05 0.02 -0.10 -0.04 0.88 0.80 1y12B1 ASP 26 H 0.14 0.03 0.18 -0.55 8.40 8.20 1y12B1 ASP 26 HA 0.07 0.12 0.73 -0.75 4.63 4.79 1y12B1 ASP 26 HB2 0.21 -0.07 0.16 -0.04 2.71 2.97 1y12B1 ASP 26 HB3 0.10 0.11 -0.00 -0.04 2.70 2.87 1y12B1 VAL 27 H -0.16 0.25 0.26 -0.55 8.24 8.05 1y12B1 VAL 27 HA 0.07 0.25 0.93 -0.75 4.13 4.63 1y12B1 VAL 27 HB -0.16 0.13 0.10 -0.04 2.12 2.15 1y12B1 VAL 27 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.83 1y12B1 VAL 27 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.53 1y12B1 LEU 28 H 0.01 0.73 0.34 -0.55 8.37 8.90 1y12B1 LEU 28 HA -0.05 0.15 0.70 -0.75 4.35 4.39 1y12B1 LEU 28 HB2 -0.10 -0.02 -0.07 -0.04 1.64 1.40 1y12B1 LEU 28 HB3 -0.11 -0.01 -0.01 -0.04 1.64 1.48 1y12B1 LEU 28 HG -0.36 -0.01 -0.18 -0.04 1.64 1.04 1y12B1 LEU 28 HD13 -0.74 -0.01 -0.20 -0.04 0.93 -0.06 1y12B1 LEU 28 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.49 1y12B1 ALA 29 H 0.12 0.28 0.26 -0.55 8.40 8.50 1y12B1 ALA 29 HA 0.12 0.14 0.48 -0.75 4.34 4.33 1y12B1 ALA 29 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 1y12B1 TRP 30 H -0.07 0.34 0.20 -0.55 7.97 7.89 1y12B1 TRP 30 HA 0.11 0.14 0.59 -0.75 4.62 4.71 1y12B1 TRP 30 HB2 0.10 0.13 0.17 -0.04 3.23 3.59 1y12B1 TRP 30 HB3 0.07 0.00 -0.05 -0.04 3.23 3.22 1y12B1 TRP 30 HD1 -0.01 -0.05 -0.23 -0.04 7.22 6.89 1y12B1 TRP 30 HE1 -0.00 0.01 -0.11 -0.04 10.20 10.05 1y12B1 TRP 30 HE3 0.14 0.07 -0.27 -0.04 7.59 7.50 1y12B1 TRP 30 HZ2 0.04 -0.00 -0.10 -0.04 7.44 7.34 1y12B1 TRP 30 HZ3 0.35 -0.02 -0.17 -0.04 7.13 7.25 1y12B1 TRP 30 HH2 0.15 -0.00 -0.11 -0.04 7.19 7.19 1y12B1 SER 31 H 0.35 0.69 0.36 -0.55 8.46 9.31 1y12B1 SER 31 HA -0.31 0.11 0.54 -0.75 4.49 4.08 1y12B1 SER 31 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 1y12B1 SER 31 HB3 -0.10 0.07 -0.05 -0.04 3.93 3.81 1y12B1 TRP 32 H 0.12 0.37 0.23 -0.55 7.97 8.14 1y12B1 TRP 32 HA 0.16 0.20 0.62 -0.75 4.62 4.84 1y12B1 TRP 32 HB2 0.41 0.06 -0.19 -0.04 3.23 3.48 1y12B1 TRP 32 HB3 0.43 -0.03 -0.12 -0.04 3.23 3.46 1y12B1 TRP 32 HD1 0.24 0.27 -0.27 -0.04 7.22 7.42 1y12B1 TRP 32 HE1 0.40 0.31 -0.02 -0.04 10.20 10.85 1y12B1 TRP 32 HE3 0.30 -0.03 -0.14 -0.04 7.59 7.69 1y12B1 TRP 32 HZ2 0.39 0.00 -0.08 -0.04 7.44 7.71 1y12B1 TRP 32 HZ3 0.16 -0.02 -0.11 -0.04 7.13 7.12 1y12B1 TRP 32 HH2 0.40 -0.04 -0.13 -0.04 7.19 7.38 1y12B1 GLY 33 H -0.67 0.36 0.08 -0.55 8.43 7.65 1y12B1 GLY 33 HA2 -0.47 0.15 0.46 -0.51 4.01 3.64 1y12B1 GLY 33 HA3 -0.24 0.09 0.21 -0.51 4.01 3.56 1y12B1 SER 35 HA -0.13 -0.07 0.29 -0.75 4.49 3.82 1y12B1 SER 35 HB2 -0.08 0.01 0.04 -0.04 3.95 3.88 1y12B1 SER 35 HB3 -0.10 -0.04 0.08 -0.04 3.93 3.83 1y12B1 GLN 36 H -0.10 0.21 0.15 -0.55 8.47 8.19 1y12B1 GLN 36 HA -0.08 0.22 0.86 -0.75 4.36 4.60 1y12B1 GLN 36 HB2 -0.13 0.03 -0.10 -0.04 2.15 1.92 1y12B1 GLN 36 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1y12B1 GLN 36 HG2 -0.08 0.03 -0.07 -0.04 2.40 2.23 1y12B1 GLN 36 HG3 -0.07 -0.02 -0.23 -0.04 2.39 2.03 1y12B1 GLN 36 HE21 -0.07 -0.00 -0.19 -0.04 6.97 6.67 1y12B1 GLN 36 HE22 -0.13 0.03 -0.11 -0.04 7.69 7.44 1y12B1 SER 37 H -0.04 0.39 0.24 -0.55 8.46 8.50 1y12B1 SER 37 HA -0.05 0.16 0.57 -0.75 4.49 4.42 1y12B1 SER 37 HB2 -0.03 0.03 0.14 -0.04 3.95 4.05 1y12B1 SER 37 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 1y12B1 GLY 38 H -0.05 -0.08 -0.24 -0.55 8.43 7.52 1y12B1 GLY 38 HA2 -0.04 0.11 0.22 -0.51 4.01 3.79 1y12B1 GLY 38 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.63 1y12B1 SER 39 H -0.05 0.23 0.09 -0.55 8.46 8.18 1y12B1 SER 39 HA -0.16 0.20 0.65 -0.75 4.49 4.42 1y12B1 SER 39 HB2 -0.14 0.11 -0.16 -0.04 3.95 3.71 1y12B1 SER 39 HB3 -0.07 -0.02 -0.12 -0.04 3.93 3.67 1y12B1 HIS 41 HA -0.01 -0.01 0.11 -0.75 4.63 3.97 1y12B1 HIS 41 HB2 -0.01 0.02 -0.01 -0.04 3.26 3.23 1y12B1 HIS 41 HB3 -0.01 -0.00 0.03 -0.04 3.20 3.18 1y12B1 HIS 41 HD2 -0.01 -0.01 0.06 -0.04 6.97 6.97 1y12B1 HIS 41 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1y12B1 ALA 48 HA -0.00 -0.06 0.22 -0.75 4.34 3.74 1y12B1 ALA 48 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 1y12B1 GLY 49 H -0.00 0.06 0.10 -0.55 8.43 8.04 1y12B1 GLY 49 HA2 -0.00 0.29 0.75 -0.51 4.01 4.53 1y12B1 GLY 49 HA3 -0.02 -0.15 0.21 -0.51 4.01 3.54 1y12B1 LYS 50 H -0.01 0.16 0.23 -0.55 8.42 8.25 1y12B1 LYS 50 HA 0.04 0.14 0.74 -0.75 4.32 4.49 1y12B1 LYS 50 HB2 0.06 0.11 0.10 -0.04 1.87 2.10 1y12B1 LYS 50 HB3 0.04 0.08 -0.07 -0.04 1.79 1.80 1y12B1 LYS 50 HG2 0.01 -0.10 -0.02 -0.04 1.46 1.31 1y12B1 LYS 50 HG3 0.01 0.04 -0.15 -0.04 1.46 1.31 1y12B1 LYS 50 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1y12B1 LYS 50 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1y12B1 LYS 50 HE2 0.03 0.04 -0.07 -0.04 2.99 2.94 1y12B1 LYS 50 HE3 0.05 0.05 -0.00 -0.04 2.99 3.05 1y12B1 VAL 51 H 0.02 0.14 0.17 -0.55 8.24 8.02 1y12B1 VAL 51 HA -0.09 0.27 0.88 -0.75 4.13 4.44 1y12B1 VAL 51 HB -0.26 -0.08 0.06 -0.04 2.12 1.80 1y12B1 VAL 51 HG13 -0.17 -0.02 -0.04 -0.04 0.97 0.70 1y12B1 VAL 51 HG23 -0.24 0.01 -0.14 -0.04 0.95 0.54 1y12B1 ASN 52 H -0.07 0.89 0.38 -0.55 8.53 9.19 1y12B1 ASN 52 HA 0.01 0.10 0.76 -0.75 4.76 4.88 1y12B1 ASN 52 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.83 1y12B1 ASN 52 HB3 -0.04 0.02 0.14 -0.04 2.79 2.88 1y12B1 ASN 52 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1y12B1 ASN 52 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1y12B1 VAL 53 H 0.05 0.16 0.06 -0.55 8.24 7.96 1y12B1 VAL 53 HA -0.03 0.20 1.00 -0.75 4.13 4.55 1y12B1 VAL 53 HB 0.18 -0.03 0.09 -0.04 2.12 2.32 1y12B1 VAL 53 HG13 0.60 0.05 -0.07 -0.04 0.97 1.51 1y12B1 VAL 53 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.90 1y12B1 GLN 54 H -0.03 0.59 0.27 -0.55 8.47 8.76 1y12B1 GLN 54 HA 0.07 0.02 0.52 -0.75 4.36 4.21 1y12B1 GLN 54 HB2 0.06 -0.09 0.17 -0.04 2.15 2.24 1y12B1 GLN 54 HB3 0.15 0.04 0.12 -0.04 2.02 2.28 1y12B1 GLN 54 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 1y12B1 GLN 54 HG3 -0.04 0.07 -0.12 -0.04 2.39 2.26 1y12B1 GLN 54 HE21 -0.04 -0.01 -0.16 -0.04 6.97 6.72 1y12B1 GLN 54 HE22 0.05 0.07 -0.07 -0.04 7.69 7.70 1y12B1 ASP 55 H 0.11 0.04 0.15 -0.55 8.40 8.14 1y12B1 ASP 55 HA 0.03 0.15 0.74 -0.75 4.63 4.79 1y12B1 ASP 55 HB2 0.11 -0.07 0.02 -0.04 2.71 2.73 1y12B1 ASP 55 HB3 0.14 -0.01 -0.06 -0.04 2.70 2.72 1y12B1 LEU 56 H 0.40 0.44 0.32 -0.55 8.37 8.98 1y12B1 LEU 56 HA 0.43 0.21 1.02 -0.75 4.35 5.27 1y12B1 LEU 56 HB2 -0.18 0.01 0.06 -0.04 1.64 1.49 1y12B1 LEU 56 HB3 0.13 -0.07 0.12 -0.04 1.64 1.78 1y12B1 LEU 56 HG 0.33 0.17 0.03 -0.04 1.64 2.12 1y12B1 LEU 56 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 1y12B1 LEU 56 HD23 0.09 -0.03 -0.30 -0.04 0.89 0.62 1y12B1 SER 57 H 0.33 0.64 0.36 -0.55 8.46 9.24 1y12B1 SER 57 HA 0.15 0.26 1.07 -0.75 4.49 5.23 1y12B1 SER 57 HB2 0.15 -0.09 0.07 -0.04 3.95 4.05 1y12B1 SER 57 HB3 0.08 0.00 -0.01 -0.04 3.93 3.96 1y12B1 PHE 58 H -0.07 0.70 0.40 -0.55 8.34 8.82 1y12B1 PHE 58 HA 0.15 0.14 0.65 -0.75 4.62 4.81 1y12B1 PHE 58 HB2 0.08 0.09 0.21 -0.04 3.15 3.48 1y12B1 PHE 58 HB3 0.11 0.02 -0.05 -0.04 3.06 3.09 1y12B1 PHE 58 HD2 0.02 0.06 -0.28 -0.04 7.28 7.04 1y12B1 PHE 58 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.13 1y12B1 PHE 58 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.12 1y12B1 THR 59 H 0.19 0.65 0.37 -0.55 8.28 8.93 1y12B1 THR 59 HA -0.12 0.31 1.11 -0.75 4.39 4.94 1y12B1 THR 59 HB 0.00 -0.13 0.10 -0.04 4.32 4.25 1y12B1 THR 59 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.03 1y12B1 LYS 60 H -0.08 0.69 0.44 -0.55 8.42 8.92 1y12B1 LYS 60 HA -0.03 0.18 0.88 -0.75 4.32 4.60 1y12B1 LYS 60 HB2 0.14 0.01 0.15 -0.04 1.87 2.13 1y12B1 LYS 60 HB3 0.33 0.01 -0.13 -0.04 1.79 1.95 1y12B1 LYS 60 HG2 -0.09 0.05 -0.06 -0.04 1.46 1.32 1y12B1 LYS 60 HG3 0.04 0.04 -0.33 -0.04 1.46 1.16 1y12B1 LYS 60 HD2 0.32 0.01 -0.12 -0.04 1.69 1.86 1y12B1 LYS 60 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.48 1y12B1 LYS 60 HE2 0.14 0.00 -0.01 -0.04 2.99 3.09 1y12B1 LYS 60 HE3 0.13 -0.05 -0.11 -0.04 2.99 2.92 1y12B1 TYR 61 H 0.01 0.14 0.17 -0.55 8.29 8.06 1y12B1 TYR 61 HA 0.03 0.18 0.90 -0.75 4.56 4.91 1y12B1 TYR 61 HB2 0.04 -0.11 0.06 -0.04 3.06 3.01 1y12B1 TYR 61 HB3 0.03 0.16 0.08 -0.04 2.98 3.20 1y12B1 TYR 61 HD2 0.03 0.05 -0.07 -0.04 7.15 7.12 1y12B1 TYR 61 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1y12B1 ILE 62 H 0.14 0.51 0.15 -0.55 8.25 8.50 1y12B1 ILE 62 HA 0.07 -0.00 0.55 -0.75 4.18 4.04 1y12B1 ILE 62 HB 0.06 -0.01 0.11 -0.04 1.89 2.01 1y12B1 ILE 62 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.39 1y12B1 ILE 62 HG13 0.06 0.03 -0.28 -0.04 1.21 0.97 1y12B1 ILE 62 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.84 1y12B1 ILE 62 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1y12B1 ASP 63 H 0.07 0.12 0.24 -0.55 8.40 8.28 1y12B1 ASP 63 HA 0.05 0.20 0.57 -0.75 4.63 4.70 1y12B1 ASP 63 HB2 0.06 -0.08 0.21 -0.04 2.71 2.86 1y12B1 ASP 63 HB3 0.10 0.16 -0.23 -0.04 2.70 2.69 1y12B1 LYS 64 H 0.04 0.18 0.13 -0.55 8.42 8.22 1y12B1 LYS 64 HA 0.03 0.09 0.33 -0.75 4.32 4.02 1y12B1 LYS 64 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1y12B1 LYS 64 HB3 0.02 -0.02 0.10 -0.04 1.79 1.86 1y12B1 LYS 64 HG2 0.03 -0.10 -0.12 -0.04 1.46 1.23 1y12B1 LYS 64 HG3 0.03 0.29 -0.15 -0.04 1.46 1.59 1y12B1 LYS 64 HD2 0.02 0.07 -0.10 -0.04 1.69 1.63 1y12B1 LYS 64 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 1y12B1 LYS 64 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 1y12B1 LYS 64 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.86 1y12B1 SER 65 H 0.05 -0.06 -0.30 -0.55 8.46 7.60 1y12B1 SER 65 HA 0.04 0.17 0.68 -0.75 4.49 4.63 1y12B1 SER 65 HB2 0.04 0.00 -0.05 -0.04 3.95 3.89 1y12B1 SER 65 HB3 0.04 0.09 -0.10 -0.04 3.93 3.92 1y12B1 THR 66 H 0.05 0.39 -0.15 -0.55 8.28 8.02 1y12B1 THR 66 HA 0.05 -0.00 0.25 -0.75 4.39 3.93 1y12B1 THR 66 HB 0.04 0.15 0.16 -0.04 4.32 4.62 1y12B1 THR 66 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1y12B1 PRO 67 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1y12B1 PRO 67 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 1y12B1 PRO 67 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1y12B1 PRO 67 HG2 0.03 0.05 0.03 -0.04 2.03 2.09 1y12B1 PRO 67 HG3 0.02 -0.00 0.02 -0.04 2.03 2.03 1y12B1 PRO 67 HD2 0.04 0.27 -0.20 -0.04 3.68 3.75 1y12B1 PRO 67 HD3 0.03 0.08 0.08 -0.04 3.65 3.81 1y12B1 ASN 68 H 0.05 0.17 -0.31 -0.55 8.53 7.89 1y12B1 ASN 68 HA 0.06 0.05 0.54 -0.75 4.76 4.67 1y12B1 ASN 68 HB2 0.07 0.09 0.17 -0.04 2.88 3.16 1y12B1 ASN 68 HB3 0.11 -0.04 0.07 -0.04 2.79 2.88 1y12B1 ASN 68 HD21 0.03 -0.03 0.08 -0.04 7.03 7.07 1y12B1 ASN 68 HD22 0.04 0.03 0.14 -0.04 7.74 7.91 1y12B1 LEU 69 H 0.08 0.51 -0.10 -0.55 8.37 8.32 1y12B1 LEU 69 HA 0.16 0.05 0.29 -0.75 4.35 4.08 1y12B1 LEU 69 HB2 0.06 0.09 0.06 -0.04 1.64 1.82 1y12B1 LEU 69 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 1y12B1 LEU 69 HG 0.07 0.17 -0.08 -0.04 1.64 1.77 1y12B1 LEU 69 HD13 0.12 -0.03 -0.13 -0.04 0.93 0.85 1y12B1 LEU 69 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.80 1y12B1 ALA 72 HA -0.03 -0.14 0.37 -0.75 4.34 3.78 1y12B1 ALA 72 HB3 0.11 0.03 -0.30 -0.04 1.41 1.21 1y12B1 CYS 73 H 0.06 0.68 1.07 -0.55 8.50 9.76 1y12B1 CYS 73 HA 0.05 0.26 0.58 -0.75 4.58 4.71 1y12B1 CYS 73 HB2 0.05 0.04 0.12 -0.04 2.97 3.15 1y12B1 CYS 73 HB3 0.04 -0.10 0.07 -0.04 2.97 2.94 1y12B1 SER 74 H 0.03 0.16 -0.17 -0.55 8.46 7.93 1y12B1 SER 74 HA 0.01 0.08 0.37 -0.75 4.49 4.21 1y12B1 SER 74 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 1y12B1 SER 74 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 1y12B1 SER 75 H 0.00 0.13 -0.20 -0.55 8.46 7.85 1y12B1 SER 75 HA -0.00 0.08 0.45 -0.75 4.49 4.26 1y12B1 SER 75 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 1y12B1 SER 75 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 1y12B1 GLY 76 H 0.01 0.37 -0.34 -0.55 8.43 7.93 1y12B1 GLY 76 HA2 0.02 0.09 0.30 -0.51 4.01 3.92 1y12B1 GLY 76 HA3 0.02 0.01 0.47 -0.51 4.01 4.00 1y12B1 LYS 77 H -0.05 0.04 -0.15 -0.55 8.42 7.71 1y12B1 LYS 77 HA -0.08 0.08 0.58 -0.75 4.32 4.15 1y12B1 LYS 77 HB2 -0.14 -0.02 0.09 -0.04 1.87 1.75 1y12B1 LYS 77 HB3 -0.23 0.03 0.00 -0.04 1.79 1.55 1y12B1 LYS 77 HG2 -0.10 -0.01 -0.00 -0.04 1.46 1.31 1y12B1 LYS 77 HG3 -0.06 0.07 -0.14 -0.04 1.46 1.29 1y12B1 LYS 77 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1y12B1 LYS 77 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.53 1y12B1 LYS 77 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.88 1y12B1 LYS 77 HE3 -0.04 0.05 -0.00 -0.04 2.99 2.96 1y12B1 HIS 78 H -0.41 0.09 0.15 -0.55 8.41 7.68 1y12B1 HIS 78 HA -0.12 0.35 1.01 -0.75 4.63 5.12 1y12B1 HIS 78 HB2 0.03 -0.06 -0.26 -0.04 3.26 2.94 1y12B1 HIS 78 HB3 -0.00 0.05 -0.26 -0.04 3.20 2.94 1y12B1 HIS 78 HD2 0.01 -0.03 -0.34 -0.04 6.97 6.56 1y12B1 HIS 78 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 1y12B1 TYR 79 H 0.22 0.66 0.30 -0.55 8.29 8.92 1y12B1 TYR 79 HA 0.01 0.19 0.84 -0.75 4.56 4.85 1y12B1 TYR 79 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 1y12B1 TYR 79 HB3 0.02 -0.06 0.13 -0.04 2.98 3.03 1y12B1 TYR 79 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1y12B1 TYR 79 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1y12B1 PRO 80 HA 0.13 0.04 0.56 -0.51 4.44 4.66 1y12B1 PRO 80 HB2 0.05 0.04 0.12 -0.04 2.28 2.45 1y12B1 PRO 80 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1y12B1 PRO 80 HG2 0.05 0.05 0.12 -0.04 2.03 2.20 1y12B1 PRO 80 HG3 0.05 0.07 0.11 -0.04 2.03 2.21 1y12B1 PRO 80 HD2 0.14 0.05 0.29 -0.04 3.68 4.12 1y12B1 PRO 80 HD3 0.08 0.23 0.30 -0.04 3.65 4.22 1y12B1 GLN 81 H 0.09 0.17 0.02 -0.55 8.47 8.19 1y12B1 GLN 81 HA 0.01 0.35 1.00 -0.75 4.36 4.96 1y12B1 GLN 81 HB2 -0.00 -0.00 -0.22 -0.04 2.15 1.88 1y12B1 GLN 81 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.90 1y12B1 GLN 81 HG2 -0.07 -0.02 -0.18 -0.04 2.40 2.10 1y12B1 GLN 81 HG3 -0.06 0.14 0.08 -0.04 2.39 2.51 1y12B1 GLN 81 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.78 1y12B1 GLN 81 HE22 -0.06 0.00 -0.16 -0.04 7.69 7.43 1y12B1 ALA 82 H -0.08 0.68 0.41 -0.55 8.40 8.86 1y12B1 ALA 82 HA -0.12 0.28 0.74 -0.75 4.34 4.49 1y12B1 ALA 82 HB3 -0.14 -0.02 0.05 -0.04 1.41 1.27 1y12B1 LYS 83 H -0.16 0.64 0.32 -0.55 8.42 8.66 1y12B1 LYS 83 HA -0.20 0.32 1.19 -0.75 4.32 4.88 1y12B1 LYS 83 HB2 -0.11 -0.03 -0.16 -0.04 1.87 1.54 1y12B1 LYS 83 HB3 -0.10 -0.05 0.11 -0.04 1.79 1.71 1y12B1 LYS 83 HG2 -0.12 0.06 -0.33 -0.04 1.46 1.03 1y12B1 LYS 83 HG3 -0.12 -0.00 -0.12 -0.04 1.46 1.17 1y12B1 LYS 83 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.48 1y12B1 LYS 83 HD3 -0.05 0.01 -0.13 -0.04 1.68 1.46 1y12B1 LYS 83 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 1y12B1 LYS 83 HE3 -0.05 -0.00 -0.08 -0.04 2.99 2.82 1y12B1 LEU 84 H -0.30 0.69 0.36 -0.55 8.37 8.57 1y12B1 LEU 84 HA -0.31 0.30 1.11 -0.75 4.35 4.70 1y12B1 LEU 84 HB2 -0.45 -0.06 0.05 -0.04 1.64 1.14 1y12B1 LEU 84 HB3 -0.49 -0.06 0.22 -0.04 1.64 1.27 1y12B1 LEU 84 HG -0.65 0.04 -0.33 -0.04 1.64 0.66 1y12B1 LEU 84 HD13 -0.49 0.07 -0.10 -0.04 0.93 0.37 1y12B1 LEU 84 HD23 -1.26 -0.03 -0.11 -0.04 0.89 -0.55 1y12B1 THR 85 H -0.21 0.88 0.39 -0.55 8.28 8.79 1y12B1 THR 85 HA -0.19 0.15 1.08 -0.75 4.39 4.68 1y12B1 THR 85 HB -0.15 0.01 0.11 -0.04 4.32 4.26 1y12B1 THR 85 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1y12B1 ILE 86 H -0.26 0.73 0.35 -0.55 8.25 8.52 1y12B1 ILE 86 HA -0.17 0.30 0.95 -0.75 4.18 4.51 1y12B1 ILE 86 HB -0.54 -0.12 0.17 -0.04 1.89 1.35 1y12B1 ILE 86 HG12 -0.43 0.10 -0.15 -0.04 1.49 0.97 1y12B1 ILE 86 HG13 -0.23 -0.07 -0.10 -0.04 1.21 0.78 1y12B1 ILE 86 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1y12B1 ILE 86 HD13 -0.47 0.04 -0.30 -0.04 0.88 0.11 1y12B1 ARG 87 H 0.01 0.77 0.22 -0.55 8.46 8.91 1y12B1 ARG 87 HA 0.18 0.11 1.08 -0.75 4.34 4.95 1y12B1 ARG 87 HB2 0.13 -0.03 -0.21 -0.04 1.90 1.74 1y12B1 ARG 87 HB3 0.15 -0.08 0.01 -0.04 1.80 1.84 1y12B1 ARG 87 HG2 0.12 0.17 -0.30 -0.04 1.67 1.61 1y12B1 ARG 87 HG3 0.12 0.01 -0.62 -0.04 1.67 1.14 1y12B1 ARG 87 HD2 0.11 0.15 -0.23 -0.04 3.22 3.21 1y12B1 ARG 87 HD3 0.18 -0.06 -0.18 -0.04 3.22 3.12 1y12B1 LYS 88 H 0.23 0.55 0.25 -0.55 8.42 8.90 1y12B1 LYS 88 HA 0.06 -0.02 0.49 -0.75 4.32 4.10 1y12B1 LYS 88 HB2 0.03 -0.07 0.14 -0.04 1.87 1.93 1y12B1 LYS 88 HB3 -0.02 0.07 0.08 -0.04 1.79 1.87 1y12B1 LYS 88 HG2 -0.12 0.05 0.14 -0.04 1.46 1.49 1y12B1 LYS 88 HG3 -0.14 0.01 0.08 -0.04 1.46 1.37 1y12B1 LYS 88 HD2 -0.21 0.00 0.06 -0.04 1.69 1.50 1y12B1 LYS 88 HD3 -0.38 -0.04 0.03 -0.04 1.68 1.25 1y12B1 LYS 88 HE2 -0.78 -0.02 -0.01 -0.04 2.99 2.15 1y12B1 LYS 88 HE3 -1.45 0.01 0.00 -0.04 2.99 1.51 1y12B1 ALA 89 H 0.02 0.06 0.11 -0.55 8.40 8.05 1y12B1 ALA 89 HA 0.05 0.04 0.48 -0.75 4.34 4.16 1y12B1 ALA 89 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1y12B1 GLY 90 H 0.04 0.09 0.21 -0.55 8.43 8.23 1y12B1 GLY 90 HA2 0.03 -0.00 0.28 -0.51 4.01 3.81 1y12B1 GLY 90 HA3 0.03 0.23 0.86 -0.51 4.01 4.62 1y12B1 GLY 91 H 0.07 0.21 0.11 -0.55 8.43 8.27 1y12B1 GLY 91 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 1y12B1 GLY 91 HA3 0.05 0.19 0.83 -0.51 4.01 4.57 1y12B1 GLU 92 H 0.04 0.14 0.17 -0.55 8.60 8.40 1y12B1 GLU 92 HA 0.07 0.11 0.14 -0.75 4.29 3.85 1y12B1 GLU 92 HB2 -0.00 0.06 0.10 -0.04 2.09 2.21 1y12B1 GLU 92 HB3 0.02 -0.17 0.15 -0.04 1.99 1.96 1y12B1 GLU 92 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 1y12B1 GLU 92 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1y12B1 ASN 93 H 0.03 0.02 -0.45 -0.55 8.53 7.58 1y12B1 ASN 93 HA 0.01 0.22 0.85 -0.75 4.76 5.09 1y12B1 ASN 93 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.82 1y12B1 ASN 93 HB3 0.01 0.02 0.07 -0.04 2.79 2.84 1y12B1 ASN 93 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.89 1y12B1 ASN 93 HD22 -0.00 0.11 -0.01 -0.04 7.74 7.80 1y12B1 GLN 94 H 0.04 0.36 -0.17 -0.55 8.47 8.15 1y12B1 GLN 94 HA 0.03 0.06 0.49 -0.75 4.36 4.18 1y12B1 GLN 94 HB2 0.07 0.13 -0.10 -0.04 2.15 2.20 1y12B1 GLN 94 HB3 0.04 -0.09 -0.03 -0.04 2.02 1.90 1y12B1 GLN 94 HG2 0.04 -0.11 -0.34 -0.04 2.40 1.95 1y12B1 GLN 94 HG3 0.04 0.10 -0.53 -0.04 2.39 1.96 1y12B1 GLN 94 HE21 0.01 -0.07 -0.00 -0.04 6.97 6.86 1y12B1 GLN 94 HE22 0.01 0.49 0.06 -0.04 7.69 8.21 1y12B1 VAL 95 H 0.03 0.11 0.12 -0.55 8.24 7.95 1y12B1 VAL 95 HA 0.04 0.09 0.38 -0.75 4.13 3.89 1y12B1 VAL 95 HB 0.03 -0.05 0.13 -0.04 2.12 2.18 1y12B1 VAL 95 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 1y12B1 VAL 95 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1y12B1 GLU 96 H 0.05 0.20 0.12 -0.55 8.60 8.42 1y12B1 GLU 96 HA 0.06 0.11 0.73 -0.75 4.29 4.43 1y12B1 GLU 96 HB2 0.02 -0.02 0.17 -0.04 2.09 2.21 1y12B1 GLU 96 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1y12B1 GLU 96 HG2 0.11 -0.01 -0.12 -0.04 2.34 2.29 1y12B1 GLU 96 HG3 0.07 0.08 0.02 -0.04 2.34 2.47 1y12B1 TYR 97 H 0.20 0.27 0.25 -0.55 8.29 8.46 1y12B1 TYR 97 HA -0.17 0.07 0.27 -0.75 4.56 3.98 1y12B1 TYR 97 HB2 -0.34 0.11 0.13 -0.04 3.06 2.92 1y12B1 TYR 97 HB3 -0.11 -0.02 0.03 -0.04 2.98 2.84 1y12B1 TYR 97 HD2 -0.04 -0.00 -0.00 -0.04 7.15 7.07 1y12B1 TYR 97 HE2 0.13 -0.02 -0.26 -0.04 6.85 6.66 1y12B1 LEU 98 H -0.54 0.41 0.03 -0.55 8.37 7.73 1y12B1 LEU 98 HA -0.12 0.31 0.90 -0.75 4.35 4.68 1y12B1 LEU 98 HB2 -0.28 0.00 -0.07 -0.04 1.64 1.25 1y12B1 LEU 98 HB3 -0.46 -0.06 0.10 -0.04 1.64 1.18 1y12B1 LEU 98 HG -0.15 0.01 -0.28 -0.04 1.64 1.18 1y12B1 LEU 98 HD13 0.19 0.02 -0.07 -0.04 0.93 1.03 1y12B1 LEU 98 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.94 1y12B1 ILE 99 H -0.08 0.57 0.27 -0.55 8.25 8.45 1y12B1 ILE 99 HA -0.20 0.36 1.15 -0.75 4.18 4.74 1y12B1 ILE 99 HB -0.07 -0.04 0.12 -0.04 1.89 1.86 1y12B1 ILE 99 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.31 1y12B1 ILE 99 HG13 -0.10 -0.03 -0.53 -0.04 1.21 0.50 1y12B1 ILE 99 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.61 1y12B1 ILE 99 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 1y12B1 ILE 100 H -0.28 0.70 0.34 -0.55 8.25 8.46 1y12B1 ILE 100 HA -0.18 0.34 1.19 -0.75 4.18 4.77 1y12B1 ILE 100 HB -0.47 -0.05 0.17 -0.04 1.89 1.49 1y12B1 ILE 100 HG12 -0.11 0.02 -0.07 -0.04 1.49 1.30 1y12B1 ILE 100 HG13 -0.29 -0.05 -0.29 -0.04 1.21 0.53 1y12B1 ILE 100 HG23 -0.59 -0.00 -0.13 -0.04 0.93 0.16 1y12B1 ILE 100 HD13 -0.36 -0.00 -0.11 -0.04 0.88 0.37 1y12B1 THR 101 H -0.18 0.66 0.38 -0.55 8.28 8.59 1y12B1 THR 101 HA -0.20 0.26 1.11 -0.75 4.39 4.81 1y12B1 THR 101 HB -0.11 -0.07 0.15 -0.04 4.32 4.25 1y12B1 THR 101 HG23 -0.09 0.00 -0.09 -0.04 1.22 1.00 1y12B1 LEU 102 H -0.23 0.81 0.46 -0.55 8.37 8.86 1y12B1 LEU 102 HA -0.33 0.29 1.03 -0.75 4.35 4.58 1y12B1 LEU 102 HB2 -0.23 -0.12 0.07 -0.04 1.64 1.31 1y12B1 LEU 102 HB3 -0.49 0.04 -0.01 -0.04 1.64 1.14 1y12B1 LEU 102 HG -0.49 0.04 -0.15 -0.04 1.64 0.99 1y12B1 LEU 102 HD13 -0.40 -0.01 -0.12 -0.04 0.93 0.36 1y12B1 LEU 102 HD23 -1.51 0.02 -0.17 -0.04 0.89 -0.82 1y12B1 LYS 103 H -0.02 0.56 0.33 -0.55 8.42 8.74 1y12B1 LYS 103 HA 0.01 0.31 1.18 -0.75 4.32 5.07 1y12B1 LYS 103 HB2 0.01 -0.09 0.11 -0.04 1.87 1.85 1y12B1 LYS 103 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1y12B1 LYS 103 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1y12B1 LYS 103 HG3 -0.04 -0.04 -0.32 -0.04 1.46 1.02 1y12B1 LYS 103 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 1y12B1 LYS 103 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1y12B1 LYS 103 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1y12B1 LYS 103 HE3 -0.04 0.00 -0.13 -0.04 2.99 2.78 1y12B1 GLU 104 H 0.07 0.69 0.27 -0.55 8.60 9.08 1y12B1 GLU 104 HA 0.12 0.12 0.39 -0.75 4.29 4.17 1y12B1 GLU 104 HB2 -0.01 -0.07 0.39 -0.04 2.09 2.36 1y12B1 GLU 104 HB3 -0.20 0.03 0.13 -0.04 1.99 1.91 1y12B1 GLU 104 HG2 0.01 -0.06 -0.18 -0.04 2.34 2.08 1y12B1 GLU 104 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 1y12B1 VAL 105 H 0.21 0.69 0.16 -0.55 8.24 8.75 1y12B1 VAL 105 HA 0.20 0.33 0.70 -0.75 4.13 4.60 1y12B1 VAL 105 HB 0.23 -0.10 -0.05 -0.04 2.12 2.16 1y12B1 VAL 105 HG13 0.18 0.01 -0.26 -0.04 0.97 0.86 1y12B1 VAL 105 HG23 0.07 -0.01 -0.46 -0.04 0.95 0.51 1y12B1 LEU 106 H 0.15 0.83 0.40 -0.55 8.37 9.21 1y12B1 LEU 106 HA 0.14 0.21 0.79 -0.75 4.35 4.74 1y12B1 LEU 106 HB2 0.07 -0.06 0.10 -0.04 1.64 1.71 1y12B1 LEU 106 HB3 0.08 0.08 -0.18 -0.04 1.64 1.57 1y12B1 LEU 106 HG 0.06 -0.06 -0.17 -0.04 1.64 1.43 1y12B1 LEU 106 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.85 1y12B1 LEU 106 HD23 0.09 0.02 -0.25 -0.04 0.89 0.71 1y12B1 VAL 107 H 0.15 0.28 0.02 -0.55 8.24 8.14 1y12B1 VAL 107 HA 0.14 0.14 0.94 -0.75 4.13 4.60 1y12B1 VAL 107 HB 0.12 0.02 0.11 -0.04 2.12 2.33 1y12B1 VAL 107 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.99 1y12B1 VAL 107 HG23 0.26 0.00 -0.05 -0.04 0.95 1.12 1y12B1 SER 108 H 0.09 0.40 0.19 -0.55 8.46 8.60 1y12B1 SER 108 HA 0.05 0.18 0.58 -0.75 4.49 4.55 1y12B1 SER 108 HB2 0.04 -0.00 -0.01 -0.04 3.95 3.93 1y12B1 SER 108 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.86 1y12B1 SER 109 H 0.04 0.29 0.13 -0.55 8.46 8.38 1y12B1 SER 109 HA 0.02 0.14 0.28 -0.75 4.49 4.17 1y12B1 SER 109 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 1y12B1 SER 109 HB3 0.02 0.16 -0.13 -0.04 3.93 3.93 1y12B1 VAL 110 H 0.00 0.29 0.15 -0.55 8.24 8.14 1y12B1 VAL 110 HA -0.04 0.25 0.81 -0.75 4.13 4.39 1y12B1 VAL 110 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1y12B1 VAL 110 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1y12B1 VAL 110 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1y12B1 SER 111 H -0.05 0.75 0.28 -0.55 8.46 8.90 1y12B1 SER 111 HA -0.01 0.16 1.00 -0.75 4.49 4.89 1y12B1 SER 111 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1y12B1 SER 111 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1y12B1 THR 112 H -0.01 0.22 0.19 -0.55 8.28 8.13 1y12B1 THR 112 HA -0.01 0.22 1.04 -0.75 4.39 4.89 1y12B1 THR 112 HB -0.00 -0.02 -0.21 -0.04 4.32 4.04 1y12B1 THR 112 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1y12B1 GLY 113 H 0.01 0.31 0.28 -0.55 8.43 8.48 1y12B1 GLY 113 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1y12B1 GLY 113 HA3 0.01 0.17 0.84 -0.51 4.01 4.52 1y12B1 GLY 114 H 0.01 0.31 0.24 -0.55 8.43 8.45 1y12B1 GLY 114 HA2 0.02 0.04 0.55 -0.51 4.01 4.11 1y12B1 GLY 114 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 1y12B1 SER 115 H 0.02 0.14 0.23 -0.55 8.46 8.30 1y12B1 SER 115 HA 0.01 0.24 0.73 -0.75 4.49 4.72 1y12B1 SER 115 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1y12B1 SER 115 HB3 0.01 -0.05 0.12 -0.04 3.93 3.96 1y12B1 GLY 116 H 0.01 0.20 0.10 -0.55 8.43 8.20 1y12B1 GLY 116 HA2 0.01 0.20 0.46 -0.51 4.01 4.17 1y12B1 GLY 116 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1y12B1 GLY 117 H 0.01 -0.10 -0.53 -0.55 8.43 7.27 1y12B1 GLY 117 HA2 0.01 0.22 0.75 -0.51 4.01 4.49 1y12B1 GLY 117 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 1y12B1 GLU 118 H 0.02 0.06 -0.05 -0.55 8.60 8.08 1y12B1 GLU 118 HA 0.03 0.04 0.44 -0.75 4.29 4.04 1y12B1 GLU 118 HB2 0.03 0.12 0.13 -0.04 2.09 2.32 1y12B1 GLU 118 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 1y12B1 GLU 118 HG2 0.03 0.07 0.03 -0.04 2.34 2.42 1y12B1 GLU 118 HG3 0.02 -0.14 0.08 -0.04 2.34 2.25 1y12B1 ASP 119 H 0.02 0.10 0.20 -0.55 8.40 8.18 1y12B1 ASP 119 HA 0.01 0.20 0.80 -0.75 4.63 4.88 1y12B1 ASP 119 HB2 -0.01 0.01 0.10 -0.04 2.71 2.76 1y12B1 ASP 119 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1y12B1 ARG 120 H 0.04 0.06 0.04 -0.55 8.46 8.05 1y12B1 ARG 120 HA -0.01 0.17 0.76 -0.75 4.34 4.52 1y12B1 ARG 120 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1y12B1 ARG 120 HB3 -0.14 0.06 0.02 -0.04 1.80 1.69 1y12B1 ARG 120 HG2 -0.16 0.10 0.10 -0.04 1.67 1.67 1y12B1 ARG 120 HG3 -0.12 -0.04 -0.19 -0.04 1.67 1.28 1y12B1 ARG 120 HD2 -0.30 -0.00 -0.00 -0.04 3.22 2.87 1y12B1 ARG 120 HD3 -0.75 -0.03 0.00 -0.04 3.22 2.40 1y12B1 LEU 121 H 0.06 0.16 0.10 -0.55 8.37 8.14 1y12B1 LEU 121 HA 0.07 0.03 0.56 -0.75 4.35 4.27 1y12B1 LEU 121 HB2 0.05 -0.06 0.12 -0.04 1.64 1.72 1y12B1 LEU 121 HB3 0.04 0.27 0.22 -0.04 1.64 2.14 1y12B1 LEU 121 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1y12B1 LEU 121 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1y12B1 LEU 121 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 1y12B1 THR 122 H 0.05 0.20 0.33 -0.55 8.28 8.31 1y12B1 THR 122 HA 0.05 0.12 1.19 -0.75 4.39 5.00 1y12B1 THR 122 HB -0.07 0.07 0.10 -0.04 4.32 4.38 1y12B1 THR 122 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 1y12B1 GLU 123 H -0.04 0.75 0.41 -0.55 8.60 9.18 1y12B1 GLU 123 HA -0.03 0.19 0.80 -0.75 4.29 4.49 1y12B1 GLU 123 HB2 -0.04 0.10 -0.00 -0.04 2.09 2.11 1y12B1 GLU 123 HB3 -0.00 -0.06 -0.09 -0.04 1.99 1.79 1y12B1 GLU 123 HG2 -0.01 0.00 -0.24 -0.04 2.34 2.05 1y12B1 GLU 123 HG3 -0.06 0.02 -0.30 -0.04 2.34 1.96 1y12B1 ASN 124 H -0.07 0.66 0.38 -0.55 8.53 8.96 1y12B1 ASN 124 HA -0.19 0.28 1.14 -0.75 4.76 5.24 1y12B1 ASN 124 HB2 -0.06 -0.03 0.13 -0.04 2.88 2.88 1y12B1 ASN 124 HB3 -0.08 0.04 -0.05 -0.04 2.79 2.66 1y12B1 ASN 124 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.84 1y12B1 ASN 124 HD22 -0.03 0.00 -0.07 -0.04 7.74 7.61 1y12B1 VAL 125 H -0.51 0.72 0.42 -0.55 8.24 8.31 1y12B1 VAL 125 HA -0.15 0.28 0.99 -0.75 4.13 4.49 1y12B1 VAL 125 HB -1.36 -0.03 0.07 -0.04 2.12 0.76 1y12B1 VAL 125 HG13 0.04 0.03 -0.03 -0.04 0.97 0.96 1y12B1 VAL 125 HG23 -0.22 -0.02 -0.16 -0.04 0.95 0.51 1y12B1 THR 126 H -0.01 0.45 0.31 -0.55 8.28 8.48 1y12B1 THR 126 HA 0.10 0.38 1.05 -0.75 4.39 5.18 1y12B1 THR 126 HB 0.10 0.02 -0.08 -0.04 4.32 4.32 1y12B1 THR 126 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 1y12B1 LEU 127 H 0.21 0.65 0.32 -0.55 8.37 9.00 1y12B1 LEU 127 HA 0.17 0.25 1.17 -0.75 4.35 5.19 1y12B1 LEU 127 HB2 0.25 -0.06 0.10 -0.04 1.64 1.88 1y12B1 LEU 127 HB3 0.24 0.05 -0.04 -0.04 1.64 1.84 1y12B1 LEU 127 HG 0.35 -0.01 -0.30 -0.04 1.64 1.64 1y12B1 LEU 127 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 1y12B1 LEU 127 HD23 0.22 0.03 -0.17 -0.04 0.89 0.93 1y12B1 ASN 128 H 0.13 0.66 0.36 -0.55 8.53 9.13 1y12B1 ASN 128 HA -0.20 0.12 0.88 -0.75 4.76 4.81 1y12B1 ASN 128 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.83 1y12B1 ASN 128 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 1y12B1 ASN 128 HD21 -0.08 0.04 -0.00 -0.04 7.03 6.95 1y12B1 ASN 128 HD22 -0.09 -0.03 0.04 -0.04 7.74 7.62 1y12B1 PHE 129 H -0.65 0.28 0.18 -0.55 8.34 7.60 1y12B1 PHE 129 HA 0.03 0.42 0.97 -0.75 4.62 5.28 1y12B1 PHE 129 HB2 0.01 0.04 0.01 -0.04 3.15 3.17 1y12B1 PHE 129 HB3 0.01 -0.03 -0.28 -0.04 3.06 2.72 1y12B1 PHE 129 HD2 0.04 -0.04 -0.44 -0.04 7.28 6.79 1y12B1 PHE 129 HE2 0.09 -0.08 -0.04 -0.04 7.38 7.31 1y12B1 PHE 129 HZ -0.04 0.07 -0.06 -0.04 7.32 7.25 1y12B1 ALA 130 H 0.13 0.58 0.44 -0.55 8.40 9.00 1y12B1 ALA 130 HA 0.05 0.06 0.73 -0.75 4.34 4.43 1y12B1 ALA 130 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1y12B1 GLN 131 H 0.19 0.40 0.26 -0.55 8.47 8.79 1y12B1 GLN 131 HA 0.15 0.09 1.13 -0.75 4.36 4.98 1y12B1 GLN 131 HB2 0.02 -0.05 0.08 -0.04 2.15 2.17 1y12B1 GLN 131 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1y12B1 GLN 131 HG2 -0.02 -0.06 0.09 -0.04 2.40 2.37 1y12B1 GLN 131 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.07 1y12B1 GLN 131 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 1y12B1 GLN 131 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1y12B1 VAL 132 H 0.12 0.62 0.43 -0.55 8.24 8.85 1y12B1 VAL 132 HA -0.16 0.31 1.11 -0.75 4.13 4.64 1y12B1 VAL 132 HB -0.01 0.03 -0.15 -0.04 2.12 1.95 1y12B1 VAL 132 HG13 0.53 -0.02 -0.02 -0.04 0.97 1.42 1y12B1 VAL 132 HG23 -0.29 -0.00 -0.16 -0.04 0.95 0.46 1y12B1 GLN 133 H -0.14 0.72 0.43 -0.55 8.47 8.94 1y12B1 GLN 133 HA -0.06 0.26 1.08 -0.75 4.36 4.88 1y12B1 GLN 133 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.07 1y12B1 GLN 133 HB3 -0.07 -0.04 0.18 -0.04 2.02 2.05 1y12B1 GLN 133 HG2 -0.01 -0.01 -0.21 -0.04 2.40 2.14 1y12B1 GLN 133 HG3 -0.01 0.07 0.06 -0.04 2.39 2.47 1y12B1 GLN 133 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1y12B1 GLN 133 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.52 1y12B1 VAL 134 H 0.14 0.71 0.40 -0.55 8.24 8.94 1y12B1 VAL 134 HA 0.04 0.30 1.08 -0.75 4.13 4.80 1y12B1 VAL 134 HB 0.43 -0.06 0.15 -0.04 2.12 2.59 1y12B1 VAL 134 HG13 0.20 0.00 -0.16 -0.04 0.97 0.97 1y12B1 VAL 134 HG23 0.39 -0.01 -0.17 -0.04 0.95 1.12 1y12B1 ASP 135 H 0.02 0.69 0.32 -0.55 8.40 8.88 1y12B1 ASP 135 HA 0.10 0.27 0.94 -0.75 4.63 5.19 1y12B1 ASP 135 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 1y12B1 ASP 135 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 1y12B1 TYR 136 H 0.21 0.68 0.31 -0.55 8.29 8.93 1y12B1 TYR 136 HA 0.05 0.38 1.10 -0.75 4.56 5.34 1y12B1 TYR 136 HB2 0.09 -0.05 0.05 -0.04 3.06 3.11 1y12B1 TYR 136 HB3 0.08 -0.03 0.19 -0.04 2.98 3.18 1y12B1 TYR 136 HD2 0.12 -0.04 -0.11 -0.04 7.15 7.08 1y12B1 TYR 136 HE2 0.20 -0.07 -0.09 -0.04 6.85 6.85 1y12B1 GLN 137 H -0.35 0.64 0.26 -0.55 8.47 8.48 1y12B1 GLN 137 HA -0.05 0.17 0.87 -0.75 4.36 4.60 1y12B1 GLN 137 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 1y12B1 GLN 137 HB3 -0.09 -0.05 0.12 -0.04 2.02 1.95 1y12B1 GLN 137 HG2 -0.02 -0.09 -0.08 -0.04 2.40 2.16 1y12B1 GLN 137 HG3 -0.05 0.06 -0.29 -0.04 2.39 2.07 1y12B1 GLN 137 HE21 0.01 0.28 -0.33 -0.04 6.97 6.90 1y12B1 GLN 137 HE22 -0.00 0.34 -0.12 -0.04 7.69 7.87 1y12B1 PRO 138 HA 0.09 0.04 0.50 -0.51 4.44 4.56 1y12B1 PRO 138 HB2 0.10 0.03 -0.00 -0.04 2.28 2.37 1y12B1 PRO 138 HB3 0.23 -0.03 0.10 -0.04 2.02 2.28 1y12B1 PRO 138 HG2 0.13 0.11 0.09 -0.04 2.03 2.31 1y12B1 PRO 138 HG3 0.30 -0.04 0.06 -0.04 2.03 2.31 1y12B1 PRO 138 HD2 0.06 0.24 0.05 -0.04 3.68 3.98 1y12B1 PRO 138 HD3 0.13 0.25 0.30 -0.04 3.65 4.29 1y12B1 GLN 139 H 0.05 0.18 0.21 -0.55 8.47 8.36 1y12B1 GLN 139 HA 0.01 0.12 0.94 -0.75 4.36 4.67 1y12B1 GLN 139 HB2 -0.02 -0.07 0.01 -0.04 2.15 2.03 1y12B1 GLN 139 HB3 -0.01 0.05 -0.11 -0.04 2.02 1.91 1y12B1 GLN 139 HG2 -0.02 0.04 -0.29 -0.04 2.40 2.10 1y12B1 GLN 139 HG3 -0.05 0.09 -0.43 -0.04 2.39 1.96 1y12B1 GLN 139 HE21 -0.04 -0.11 0.05 -0.04 6.97 6.84 1y12B1 GLN 139 HE22 -0.02 0.44 0.07 -0.04 7.69 8.15 1y12B1 LYS 140 H 0.01 0.85 0.11 -0.55 8.42 8.84 1y12B1 LYS 140 HA 0.02 0.13 0.63 -0.75 4.32 4.34 1y12B1 LYS 140 HB2 0.01 -0.13 0.02 -0.04 1.87 1.73 1y12B1 LYS 140 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1y12B1 LYS 140 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 1y12B1 LYS 140 HG3 0.01 0.21 -0.30 -0.04 1.46 1.35 1y12B1 LYS 140 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 1y12B1 LYS 140 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1y12B1 LYS 140 HE2 0.01 0.28 0.02 -0.04 2.99 3.26 1y12B1 LYS 140 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1y12B1 ALA 141 H 0.01 0.15 0.15 -0.55 8.40 8.16 1y12B1 ALA 141 HA 0.00 0.15 0.33 -0.75 4.34 4.06 1y12B1 ALA 141 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1y12B1 ASP 142 H 0.00 0.00 -0.26 -0.55 8.40 7.60 1y12B1 ASP 142 HA -0.00 0.20 0.63 -0.75 4.63 4.71 1y12B1 ASP 142 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1y12B1 ASP 142 HB3 0.00 0.02 0.06 -0.04 2.70 2.73 1y12B1 GLY 143 H -0.00 0.53 -0.47 -0.55 8.43 7.94 1y12B1 GLY 143 HA2 -0.01 0.07 0.23 -0.51 4.01 3.79 1y12B1 GLY 143 HA3 -0.01 0.13 0.52 -0.51 4.01 4.15 1y12B1 ALA 144 H 0.00 -0.06 -0.37 -0.55 8.40 7.42 1y12B1 ALA 144 HA 0.00 0.10 0.51 -0.75 4.34 4.19 1y12B1 ALA 144 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1y12B1 LYS 145 H 0.00 0.09 0.16 -0.55 8.42 8.12 1y12B1 LYS 145 HA -0.00 0.21 0.56 -0.75 4.32 4.34 1y12B1 LYS 145 HB2 0.00 -0.11 0.13 -0.04 1.87 1.84 1y12B1 LYS 145 HB3 0.00 0.25 -0.02 -0.04 1.79 1.98 1y12B1 LYS 145 HG2 -0.01 0.08 0.00 -0.04 1.46 1.50 1y12B1 LYS 145 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 1y12B1 LYS 145 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1y12B1 LYS 145 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.68 1y12B1 LYS 145 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1y12B1 LYS 145 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1y12B1 ASP 146 H 0.01 0.78 0.10 -0.55 8.40 8.75 1y12B1 ASP 146 HA 0.02 0.01 0.73 -0.75 4.63 4.64 1y12B1 ASP 146 HB2 0.03 -0.09 -0.35 -0.04 2.71 2.25 1y12B1 ASP 146 HB3 0.04 -0.00 -0.32 -0.04 2.70 2.38 1y12B1 GLY 147 H 0.02 0.09 -0.02 -0.55 8.43 7.98 1y12B1 GLY 147 HA2 0.02 -0.03 0.27 -0.51 4.01 3.76 1y12B1 GLY 147 HA3 0.03 0.04 0.49 -0.51 4.01 4.06 1y12B1 GLY 148 H 0.03 0.04 0.13 -0.55 8.43 8.08 1y12B1 GLY 148 HA2 0.02 0.13 0.57 -0.51 4.01 4.22 1y12B1 GLY 148 HA3 0.03 -0.01 0.30 -0.51 4.01 3.81 1y12B1 PRO 149 HA 0.06 0.26 0.53 -0.51 4.44 4.78 1y12B1 PRO 149 HB2 0.04 -0.02 -0.16 -0.04 2.28 2.10 1y12B1 PRO 149 HB3 0.02 0.03 -0.20 -0.04 2.02 1.83 1y12B1 PRO 149 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1y12B1 PRO 149 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 1y12B1 PRO 149 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1y12B1 PRO 149 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 1y12B1 VAL 150 H 0.16 0.80 0.45 -0.55 8.24 9.10 1y12B1 VAL 150 HA 0.09 0.05 0.82 -0.75 4.13 4.34 1y12B1 VAL 150 HB 0.19 -0.04 0.24 -0.04 2.12 2.46 1y12B1 VAL 150 HG13 0.09 -0.01 -0.02 -0.04 0.97 0.99 1y12B1 VAL 150 HG23 0.13 0.03 0.09 -0.04 0.95 1.16 1y12B1 LYS 151 H 0.10 0.15 0.20 -0.55 8.42 8.31 1y12B1 LYS 151 HA 0.12 0.37 0.96 -0.75 4.32 5.02 1y12B1 LYS 151 HB2 0.06 0.03 -0.06 -0.04 1.87 1.86 1y12B1 LYS 151 HB3 0.07 -0.05 0.08 -0.04 1.79 1.85 1y12B1 LYS 151 HG2 0.07 0.02 -0.21 -0.04 1.46 1.30 1y12B1 LYS 151 HG3 0.04 0.00 -0.08 -0.04 1.46 1.38 1y12B1 LYS 151 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1y12B1 LYS 151 HD3 0.04 -0.05 -0.11 -0.04 1.68 1.53 1y12B1 LYS 151 HE2 -0.00 -0.07 -0.20 -0.04 2.99 2.67 1y12B1 LYS 151 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1y12B1 TYR 152 H 0.22 0.68 0.43 -0.55 8.29 9.06 1y12B1 TYR 152 HA 0.11 0.11 0.70 -0.75 4.56 4.73 1y12B1 TYR 152 HB2 0.10 0.05 0.08 -0.04 3.06 3.25 1y12B1 TYR 152 HB3 0.13 0.02 0.17 -0.04 2.98 3.26 1y12B1 TYR 152 HD2 0.19 -0.01 -0.04 -0.04 7.15 7.24 1y12B1 TYR 152 HE2 0.25 0.01 -0.14 -0.04 6.85 6.92 1y12B1 GLY 153 H -0.08 0.25 0.18 -0.55 8.43 8.23 1y12B1 GLY 153 HA2 -0.25 0.39 1.07 -0.51 4.01 4.71 1y12B1 GLY 153 HA3 -0.09 -0.02 0.39 -0.51 4.01 3.78 1y12B1 TRP 154 H -0.07 0.75 0.37 -0.55 7.97 8.48 1y12B1 TRP 154 HA -0.08 0.09 0.90 -0.75 4.62 4.77 1y12B1 TRP 154 HB2 -0.21 -0.01 -0.23 -0.04 3.23 2.74 1y12B1 TRP 154 HB3 0.05 -0.01 0.01 -0.04 3.23 3.25 1y12B1 TRP 154 HD1 0.14 -0.06 -0.31 -0.04 7.22 6.94 1y12B1 TRP 154 HE1 0.07 0.06 -0.09 -0.04 10.20 10.20 1y12B1 TRP 154 HE3 0.07 0.04 0.02 -0.04 7.59 7.68 1y12B1 TRP 154 HZ2 0.05 0.09 -0.17 -0.04 7.44 7.37 1y12B1 TRP 154 HZ3 0.07 -0.03 -0.02 -0.04 7.13 7.11 1y12B1 TRP 154 HH2 0.05 0.04 -0.06 -0.04 7.19 7.17 1y12B1 ASN 155 H -0.72 0.88 0.20 -0.55 8.53 8.34 1y12B1 ASN 155 HA -0.07 0.10 1.00 -0.75 4.76 5.04 1y12B1 ASN 155 HB2 -0.20 0.03 0.01 -0.04 2.88 2.68 1y12B1 ASN 155 HB3 -0.37 0.05 0.16 -0.04 2.79 2.59 1y12B1 ASN 155 HD21 -0.07 0.01 -0.01 -0.04 7.03 6.91 1y12B1 ASN 155 HD22 -0.11 0.06 -0.02 -0.04 7.74 7.63 1y12B1 ILE 156 H 0.14 0.44 0.30 -0.55 8.25 8.58 1y12B1 ILE 156 HA 0.39 0.02 0.34 -0.75 4.18 4.17 1y12B1 ILE 156 HB 0.15 0.15 0.18 -0.04 1.89 2.33 1y12B1 ILE 156 HG12 0.49 -0.04 -0.04 -0.04 1.49 1.85 1y12B1 ILE 156 HG13 0.45 -0.07 -0.05 -0.04 1.21 1.50 1y12B1 ILE 156 HG23 0.15 0.01 -0.04 -0.04 0.93 1.00 1y12B1 ILE 156 HD13 0.35 0.02 -0.14 -0.04 0.88 1.08 1y12B1 ARG 157 H 0.03 0.37 0.15 -0.55 8.46 8.47 1y12B1 ARG 157 HA 0.02 0.08 0.41 -0.75 4.34 4.09 1y12B1 ARG 157 HB2 0.00 0.00 0.22 -0.04 1.90 2.08 1y12B1 ARG 157 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 1y12B1 ARG 157 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 1y12B1 ARG 157 HG3 -0.01 0.02 0.08 -0.04 1.67 1.71 1y12B1 ARG 157 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.14 1y12B1 ARG 157 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1y12B1 GLN 158 H -0.08 0.03 -0.29 -0.55 8.47 7.58 1y12B1 GLN 158 HA -0.04 0.19 0.66 -0.75 4.36 4.41 1y12B1 GLN 158 HB2 -0.14 -0.03 0.01 -0.04 2.15 1.95 1y12B1 GLN 158 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 1y12B1 GLN 158 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1y12B1 GLN 158 HG3 -0.05 -0.08 -0.12 -0.04 2.39 2.10 1y12B1 GLN 158 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1y12B1 GLN 158 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 1y12B1 ASN 159 H -0.07 0.28 -0.24 -0.55 8.53 7.95 1y12B1 ASN 159 HA 0.15 0.00 0.36 -0.75 4.76 4.52 1y12B1 ASN 159 HB2 0.11 0.07 -0.09 -0.04 2.88 2.93 1y12B1 ASN 159 HB3 0.06 0.10 0.07 -0.04 2.79 2.97 1y12B1 ASN 159 HD21 0.18 -0.06 0.12 -0.04 7.03 7.23 1y12B1 ASN 159 HD22 0.11 0.02 0.09 -0.04 7.74 7.93 1y12B1 VAL 160 H -0.71 0.29 0.03 -0.55 8.24 7.30 1y12B1 VAL 160 HA -0.66 0.16 0.79 -0.75 4.13 3.66 1y12B1 VAL 160 HB -0.28 -0.02 0.11 -0.04 2.12 1.88 1y12B1 VAL 160 HG13 -0.14 0.06 -0.11 -0.04 0.97 0.74 1y12B1 VAL 160 HG23 -0.26 -0.01 -0.14 -0.04 0.95 0.50 1y12B1 GLN 161 H -0.43 0.13 0.16 -0.55 8.47 7.78 1y12B1 GLN 161 HA -0.14 0.13 0.63 -0.75 4.36 4.22 1y12B1 GLN 161 HB2 0.17 0.02 0.18 -0.04 2.15 2.48 1y12B1 GLN 161 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.06 1y12B1 GLN 161 HG2 0.02 -0.06 -0.16 -0.04 2.40 2.16 1y12B1 GLN 161 HG3 0.15 0.07 0.17 -0.04 2.39 2.74 1y12B1 GLN 161 HE21 0.09 0.01 0.02 -0.04 6.97 7.05 1y12B1 GLN 161 HE22 0.09 -0.02 0.03 -0.04 7.69 7.75 1y12B1 ALA 162 H -0.05 0.56 -0.17 -0.55 8.40 8.19 1y12B1 ALA 162 HA -0.09 0.22 0.44 -0.75 4.34 4.15 1y12B1 ALA 162 HB3 -0.10 0.01 -0.22 -0.04 1.41 1.05