============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 18.617 3.989 14.148 -99.200 -91.000 PHE 11 1.000 10.083 0.339 16.053 -99.200 -91.000 PHE 20 1.000 13.643 -6.523 18.376 -99.200 -91.000 TYR 25 0.840 6.816 -9.443 20.818 -99.200 -91.000 TYR 46 0.840 20.944 1.051 13.387 -99.200 -91.000 HIS 51 0.900 35.081 5.373 15.077 -99.200 -91.000 TRP 53 1.040 35.846 7.157 22.801 -99.200 -91.000 TRP6 53 1.020 38.146 6.904 23.276 -99.200 -91.000 PHE 63 1.000 25.125 10.642 21.475 -99.200 -91.000 PHE 67 1.000 14.017 7.673 23.313 -99.200 -91.000 PHE 69 1.000 9.260 6.787 27.602 -99.200 -91.000 TYR 77 0.840 -2.055 6.701 41.496 -99.200 -91.000 PHE 83 1.000 12.402 3.603 27.101 -99.200 -91.000 PHE 85 1.000 19.908 6.316 23.357 -99.200 -91.000 PHE 86 1.000 21.324 -0.338 26.193 -99.200 -91.000 TYR 100 0.840 20.804 -3.188 40.723 -99.200 -91.000 PHE 104 1.000 23.952 1.977 34.221 -99.200 -91.000 TYR 109 0.840 32.363 5.367 37.694 -99.200 -91.000 PHE 120 1.000 13.365 8.736 29.651 -99.200 -91.000 PHE 123 1.000 9.532 0.029 43.213 -99.200 -91.000 TYR 124 0.840 12.397 5.703 47.451 -99.200 -91.000 TRP 128 1.040 19.194 2.918 42.920 -99.200 -91.000 TRP6 128 1.020 19.303 0.596 43.315 -99.200 -91.000 HIS 136 0.900 14.053 8.807 39.681 -99.200 -91.000 TRP 152 1.040 8.356 11.397 33.486 -99.200 -91.000 TRP6 152 1.020 8.713 9.066 33.633 -99.200 -91.000 PHE 166 1.000 28.590 13.833 24.392 -99.200 -91.000 TYR 179 0.840 4.119 12.151 29.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofsC1 THR 1 HA 0.02 -0.08 0.19 -0.75 4.39 3.77 1ofsC1 THR 1 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 1ofsC1 THR 1 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1ofsC1 GLU 2 H 0.02 0.20 0.08 -0.55 8.60 8.36 1ofsC1 GLU 2 HA 0.04 0.16 0.87 -0.75 4.29 4.60 1ofsC1 GLU 2 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1ofsC1 GLU 2 HB3 0.09 0.01 -0.04 -0.04 1.99 2.00 1ofsC1 GLU 2 HG2 0.07 0.04 0.01 -0.04 2.34 2.41 1ofsC1 GLU 2 HG3 0.05 0.05 -0.35 -0.04 2.34 2.05 1ofsC1 THR 3 H 0.05 0.25 0.17 -0.55 8.28 8.20 1ofsC1 THR 3 HA 0.06 0.23 0.99 -0.75 4.39 4.92 1ofsC1 THR 3 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1ofsC1 THR 3 HG23 0.03 0.01 -0.22 -0.04 1.22 1.01 1ofsC1 THR 4 H 0.06 0.31 0.20 -0.55 8.28 8.30 1ofsC1 THR 4 HA 0.09 0.15 0.83 -0.75 4.39 4.70 1ofsC1 THR 4 HB 0.09 -0.02 0.12 -0.04 4.32 4.46 1ofsC1 THR 4 HG23 0.19 0.02 -0.10 -0.04 1.22 1.28 1ofsC1 SER 5 H 0.09 0.27 0.19 -0.55 8.46 8.46 1ofsC1 SER 5 HA -0.08 0.19 0.77 -0.75 4.49 4.62 1ofsC1 SER 5 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.85 1ofsC1 SER 5 HB3 -0.06 0.03 0.14 -0.04 3.93 4.01 1ofsC1 PHE 6 H -0.34 0.36 0.25 -0.55 8.34 8.06 1ofsC1 PHE 6 HA -0.05 0.07 0.43 -0.75 4.62 4.32 1ofsC1 PHE 6 HB2 -0.07 -0.02 0.14 -0.04 3.15 3.16 1ofsC1 PHE 6 HB3 -0.19 0.15 -0.00 -0.04 3.06 2.98 1ofsC1 PHE 6 HD2 -0.50 -0.02 -0.30 -0.04 7.28 6.42 1ofsC1 PHE 6 HE2 -0.32 0.02 -0.06 -0.04 7.38 6.99 1ofsC1 PHE 6 HZ -0.12 0.02 -0.01 -0.04 7.32 7.16 1ofsC1 LEU 7 H 0.15 0.29 0.19 -0.55 8.37 8.45 1ofsC1 LEU 7 HA -0.04 0.17 0.71 -0.75 4.35 4.43 1ofsC1 LEU 7 HB2 -0.05 0.09 0.00 -0.04 1.64 1.64 1ofsC1 LEU 7 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 1ofsC1 LEU 7 HG -0.01 -0.04 -0.47 -0.04 1.64 1.07 1ofsC1 LEU 7 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1ofsC1 LEU 7 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1ofsC1 ILE 8 H 0.02 0.33 0.08 -0.55 8.25 8.13 1ofsC1 ILE 8 HA -0.09 0.12 0.78 -0.75 4.18 4.23 1ofsC1 ILE 8 HB -0.18 0.03 0.07 -0.04 1.89 1.77 1ofsC1 ILE 8 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.47 1ofsC1 ILE 8 HG13 0.19 -0.11 -0.57 -0.04 1.21 0.67 1ofsC1 ILE 8 HG23 -0.79 0.00 -0.21 -0.04 0.93 -0.11 1ofsC1 ILE 8 HD13 0.09 0.00 -0.10 -0.04 0.88 0.83 1ofsC1 THR 9 H -0.11 0.14 0.11 -0.55 8.28 7.88 1ofsC1 THR 9 HA -0.05 0.24 0.95 -0.75 4.39 4.77 1ofsC1 THR 9 HB -0.02 0.04 0.13 -0.04 4.32 4.43 1ofsC1 THR 9 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 1ofsC1 LYS 10 H -0.21 0.12 0.06 -0.55 8.42 7.83 1ofsC1 LYS 10 HA 0.01 0.30 0.72 -0.75 4.32 4.60 1ofsC1 LYS 10 HB2 -0.03 -0.09 0.02 -0.04 1.87 1.73 1ofsC1 LYS 10 HB3 0.01 0.03 0.00 -0.04 1.79 1.80 1ofsC1 LYS 10 HG2 -0.02 -0.10 -0.53 -0.04 1.46 0.78 1ofsC1 LYS 10 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 1ofsC1 LYS 10 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1ofsC1 LYS 10 HD3 0.04 0.19 0.26 -0.04 1.68 2.14 1ofsC1 LYS 10 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1ofsC1 LYS 10 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 1ofsC1 PHE 11 H 0.26 0.65 0.05 -0.55 8.34 8.74 1ofsC1 PHE 11 HA 0.06 0.06 0.73 -0.75 4.62 4.72 1ofsC1 PHE 11 HB2 0.03 -0.01 -0.49 -0.04 3.15 2.64 1ofsC1 PHE 11 HB3 0.07 0.07 -0.23 -0.04 3.06 2.93 1ofsC1 PHE 11 HD2 0.09 0.11 -0.09 -0.04 7.28 7.35 1ofsC1 PHE 11 HE2 0.09 0.04 -0.07 -0.04 7.38 7.39 1ofsC1 PHE 11 HZ 0.12 0.04 -0.04 -0.04 7.32 7.40 1ofsC1 SER 12 H 0.13 0.10 0.10 -0.55 8.46 8.24 1ofsC1 SER 12 HA 0.07 0.15 0.50 -0.75 4.49 4.45 1ofsC1 SER 12 HB2 0.08 -0.04 -0.24 -0.04 3.95 3.70 1ofsC1 SER 12 HB3 0.05 0.00 0.05 -0.04 3.93 3.98 1ofsC1 PRO 13 HA 0.02 0.14 0.35 -0.51 4.44 4.44 1ofsC1 PRO 13 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 1ofsC1 PRO 13 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1ofsC1 PRO 13 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1ofsC1 PRO 13 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1ofsC1 PRO 13 HD2 0.04 0.09 0.16 -0.04 3.68 3.94 1ofsC1 PRO 13 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 1ofsC1 ASP 14 H 0.06 0.07 -0.50 -0.55 8.40 7.48 1ofsC1 ASP 14 HA 0.06 0.22 0.70 -0.75 4.63 4.86 1ofsC1 ASP 14 HB2 0.03 0.03 -0.09 -0.04 2.71 2.65 1ofsC1 ASP 14 HB3 0.04 -0.04 0.16 -0.04 2.70 2.82 1ofsC1 GLN 15 H 0.17 0.31 -0.19 -0.55 8.47 8.22 1ofsC1 GLN 15 HA 0.12 0.03 0.60 -0.75 4.36 4.35 1ofsC1 GLN 15 HB2 0.29 0.13 0.07 -0.04 2.15 2.60 1ofsC1 GLN 15 HB3 0.39 0.06 0.16 -0.04 2.02 2.58 1ofsC1 GLN 15 HG2 0.45 0.05 -0.03 -0.04 2.40 2.84 1ofsC1 GLN 15 HG3 0.16 -0.07 -0.05 -0.04 2.39 2.39 1ofsC1 GLN 15 HE21 0.02 0.05 0.05 -0.04 6.97 7.04 1ofsC1 GLN 15 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.66 1ofsC1 GLN 16 H 0.06 0.35 0.09 -0.55 8.47 8.43 1ofsC1 GLN 16 HA 0.05 0.17 0.30 -0.75 4.36 4.13 1ofsC1 GLN 16 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1ofsC1 GLN 16 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1ofsC1 GLN 16 HG2 0.04 0.01 -0.04 -0.04 2.40 2.36 1ofsC1 GLN 16 HG3 0.04 0.14 0.02 -0.04 2.39 2.55 1ofsC1 GLN 16 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 1ofsC1 GLN 16 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 1ofsC1 ASN 17 H 0.00 0.02 -0.38 -0.55 8.53 7.63 1ofsC1 ASN 17 HA -0.17 0.21 0.80 -0.75 4.76 4.85 1ofsC1 ASN 17 HB2 -0.20 -0.04 0.21 -0.04 2.88 2.81 1ofsC1 ASN 17 HB3 -0.06 0.01 0.07 -0.04 2.79 2.77 1ofsC1 ASN 17 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1ofsC1 ASN 17 HD22 0.09 0.01 0.04 -0.04 7.74 7.84 1ofsC1 LEU 18 H -0.05 0.41 -0.24 -0.55 8.37 7.94 1ofsC1 LEU 18 HA -0.24 0.23 0.99 -0.75 4.35 4.57 1ofsC1 LEU 18 HB2 -0.26 0.05 -0.01 -0.04 1.64 1.39 1ofsC1 LEU 18 HB3 -0.59 0.03 -0.07 -0.04 1.64 0.97 1ofsC1 LEU 18 HG 0.05 -0.14 -0.23 -0.04 1.64 1.28 1ofsC1 LEU 18 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.98 1ofsC1 LEU 18 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.68 1ofsC1 ILE 19 H -0.30 0.71 0.25 -0.55 8.25 8.36 1ofsC1 ILE 19 HA -0.09 0.14 0.87 -0.75 4.18 4.33 1ofsC1 ILE 19 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 1ofsC1 ILE 19 HG12 -0.09 0.00 -0.07 -0.04 1.49 1.29 1ofsC1 ILE 19 HG13 -0.16 -0.07 -0.33 -0.04 1.21 0.60 1ofsC1 ILE 19 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1ofsC1 ILE 19 HD13 -0.11 0.03 -0.07 -0.04 0.88 0.69 1ofsC1 PHE 20 H 0.14 0.16 0.13 -0.55 8.34 8.22 1ofsC1 PHE 20 HA 0.01 0.25 1.06 -0.75 4.62 5.19 1ofsC1 PHE 20 HB2 0.03 -0.06 0.08 -0.04 3.15 3.15 1ofsC1 PHE 20 HB3 0.04 0.27 0.00 -0.04 3.06 3.33 1ofsC1 PHE 20 HD2 0.02 0.04 -0.16 -0.04 7.28 7.15 1ofsC1 PHE 20 HE2 -0.02 0.00 -0.15 -0.04 7.38 7.18 1ofsC1 PHE 20 HZ 0.00 -0.05 -0.14 -0.04 7.32 7.09 1ofsC1 GLN 21 H 0.17 0.60 0.37 -0.55 8.47 9.07 1ofsC1 GLN 21 HA 0.07 0.16 0.84 -0.75 4.36 4.68 1ofsC1 GLN 21 HB2 0.04 -0.09 -0.02 -0.04 2.15 2.05 1ofsC1 GLN 21 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 1ofsC1 GLN 21 HG2 0.02 0.09 -0.10 -0.04 2.40 2.36 1ofsC1 GLN 21 HG3 0.02 -0.06 -0.68 -0.04 2.39 1.63 1ofsC1 GLN 21 HE21 -0.01 0.55 0.15 -0.04 6.97 7.61 1ofsC1 GLN 21 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 1ofsC1 GLY 22 H 0.03 0.14 0.18 -0.55 8.43 8.23 1ofsC1 GLY 22 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 1ofsC1 GLY 22 HA3 0.03 0.10 0.55 -0.51 4.01 4.18 1ofsC1 ASP 23 H 0.05 0.71 0.63 -0.55 8.40 9.24 1ofsC1 ASP 23 HA 0.00 0.09 0.57 -0.75 4.63 4.54 1ofsC1 ASP 23 HB2 0.06 0.12 0.13 -0.04 2.71 2.97 1ofsC1 ASP 23 HB3 0.06 -0.08 0.12 -0.04 2.70 2.75 1ofsC1 GLY 24 H 0.12 0.25 -0.25 -0.55 8.43 8.00 1ofsC1 GLY 24 HA2 0.18 0.29 0.67 -0.51 4.01 4.63 1ofsC1 GLY 24 HA3 0.29 0.00 0.40 -0.51 4.01 4.18 1ofsC1 TYR 25 H 0.01 0.66 0.38 -0.55 8.29 8.79 1ofsC1 TYR 25 HA -1.33 0.01 0.37 -0.75 4.56 2.85 1ofsC1 TYR 25 HB2 -0.36 -0.05 0.17 -0.04 3.06 2.78 1ofsC1 TYR 25 HB3 -0.25 0.19 -0.25 -0.04 2.98 2.64 1ofsC1 TYR 25 HD2 -0.11 0.14 -0.07 -0.04 7.15 7.06 1ofsC1 TYR 25 HE2 -0.05 -0.05 -0.11 -0.04 6.85 6.60 1ofsC1 THR 26 H -0.38 0.19 0.18 -0.55 8.28 7.72 1ofsC1 THR 26 HA -0.36 0.22 1.15 -0.75 4.39 4.64 1ofsC1 THR 26 HB -0.01 0.01 -0.19 -0.04 4.32 4.09 1ofsC1 THR 26 HG23 0.06 -0.04 -0.12 -0.04 1.22 1.08 1ofsC1 THR 27 H -0.24 0.64 0.24 -0.55 8.28 8.36 1ofsC1 THR 27 HA -0.09 0.05 0.59 -0.75 4.39 4.19 1ofsC1 THR 27 HB -0.39 0.15 -0.22 -0.04 4.32 3.82 1ofsC1 THR 27 HG23 -0.25 0.00 -0.15 -0.04 1.22 0.78 1ofsC1 LYS 28 H -0.01 0.17 0.13 -0.55 8.42 8.15 1ofsC1 LYS 28 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1ofsC1 LYS 28 HB2 -0.01 0.13 -0.08 -0.04 1.87 1.86 1ofsC1 LYS 28 HB3 0.01 0.03 0.18 -0.04 1.79 1.97 1ofsC1 LYS 28 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1ofsC1 LYS 28 HG3 -0.00 -0.08 -0.08 -0.04 1.46 1.26 1ofsC1 LYS 28 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.58 1ofsC1 LYS 28 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1ofsC1 LYS 28 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1ofsC1 LYS 28 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ofsC1 GLU 29 H 0.03 0.07 -0.24 -0.55 8.60 7.91 1ofsC1 GLU 29 HA 0.11 0.35 0.32 -0.75 4.29 4.32 1ofsC1 GLU 29 HB2 0.06 0.26 0.08 -0.04 2.09 2.44 1ofsC1 GLU 29 HB3 0.08 -0.10 0.21 -0.04 1.99 2.14 1ofsC1 GLU 29 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 1ofsC1 GLU 29 HG3 0.03 -0.10 -0.32 -0.04 2.34 1.91 1ofsC1 LYS 30 H 0.01 0.48 -0.49 -0.55 8.42 7.86 1ofsC1 LYS 30 HA 0.18 0.16 0.90 -0.75 4.32 4.80 1ofsC1 LYS 30 HB2 -0.05 0.08 -0.01 -0.04 1.87 1.85 1ofsC1 LYS 30 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.72 1ofsC1 LYS 30 HG2 0.07 0.01 -0.05 -0.04 1.46 1.45 1ofsC1 LYS 30 HG3 0.04 0.17 -0.17 -0.04 1.46 1.46 1ofsC1 LYS 30 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1ofsC1 LYS 30 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1ofsC1 LYS 30 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1ofsC1 LYS 30 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.96 1ofsC1 LEU 31 H -0.32 0.22 0.11 -0.55 8.37 7.84 1ofsC1 LEU 31 HA -0.37 0.14 0.77 -0.75 4.35 4.13 1ofsC1 LEU 31 HB2 -1.90 -0.04 -0.01 -0.04 1.64 -0.36 1ofsC1 LEU 31 HB3 -0.49 0.00 0.16 -0.04 1.64 1.28 1ofsC1 LEU 31 HG 0.00 0.01 -0.13 -0.04 1.64 1.49 1ofsC1 LEU 31 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1ofsC1 LEU 31 HD23 0.02 0.02 -0.39 -0.04 0.89 0.49 1ofsC1 THR 32 H -0.28 0.69 0.31 -0.55 8.28 8.45 1ofsC1 THR 32 HA -0.05 0.13 0.99 -0.75 4.39 4.71 1ofsC1 THR 32 HB -0.01 0.01 -0.06 -0.04 4.32 4.21 1ofsC1 THR 32 HG23 -0.16 -0.01 -0.15 -0.04 1.22 0.86 1ofsC1 LEU 33 H 0.05 0.10 0.18 -0.55 8.37 8.16 1ofsC1 LEU 33 HA 0.12 0.11 0.70 -0.75 4.35 4.53 1ofsC1 LEU 33 HB2 0.14 -0.03 0.12 -0.04 1.64 1.84 1ofsC1 LEU 33 HB3 0.13 0.07 -0.01 -0.04 1.64 1.79 1ofsC1 LEU 33 HG 0.11 -0.00 -0.26 -0.04 1.64 1.45 1ofsC1 LEU 33 HD13 0.30 0.01 0.01 -0.04 0.93 1.21 1ofsC1 LEU 33 HD23 0.12 0.04 -0.29 -0.04 0.89 0.72 1ofsC1 THR 34 H 0.08 0.16 0.19 -0.55 8.28 8.17 1ofsC1 THR 34 HA 0.08 0.19 0.55 -0.75 4.39 4.46 1ofsC1 THR 34 HB 0.06 0.01 0.11 -0.04 4.32 4.46 1ofsC1 THR 34 HG23 0.09 0.00 -0.28 -0.04 1.22 0.98 1ofsC1 LYS 35 H 0.06 0.13 0.11 -0.55 8.42 8.16 1ofsC1 LYS 35 HA 0.06 0.17 0.72 -0.75 4.32 4.51 1ofsC1 LYS 35 HB2 0.05 -0.00 -0.03 -0.04 1.87 1.84 1ofsC1 LYS 35 HB3 0.05 -0.03 0.07 -0.04 1.79 1.83 1ofsC1 LYS 35 HG2 0.11 0.01 -0.15 -0.04 1.46 1.39 1ofsC1 LYS 35 HG3 0.07 0.00 -0.05 -0.04 1.46 1.44 1ofsC1 LYS 35 HD2 0.06 -0.02 0.00 -0.04 1.69 1.70 1ofsC1 LYS 35 HD3 0.08 0.06 -0.09 -0.04 1.68 1.69 1ofsC1 LYS 35 HE2 0.23 0.03 -0.10 -0.04 2.99 3.11 1ofsC1 LYS 35 HE3 0.11 -0.02 -0.06 -0.04 2.99 2.98 1ofsC1 ALA 36 H 0.04 0.15 0.08 -0.55 8.40 8.12 1ofsC1 ALA 36 HA 0.04 0.15 0.60 -0.75 4.34 4.37 1ofsC1 ALA 36 HB3 0.03 0.02 0.20 -0.04 1.41 1.62 1ofsC1 VAL 37 H 0.03 0.57 0.14 -0.55 8.24 8.43 1ofsC1 VAL 37 HA 0.02 0.12 0.77 -0.75 4.13 4.28 1ofsC1 VAL 37 HB 0.01 0.02 0.03 -0.04 2.12 2.14 1ofsC1 VAL 37 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1ofsC1 VAL 37 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 1ofsC1 LYS 38 H 0.01 0.11 0.11 -0.55 8.42 8.09 1ofsC1 LYS 38 HA 0.00 0.07 0.47 -0.75 4.32 4.11 1ofsC1 LYS 38 HB2 0.00 0.03 0.04 -0.04 1.87 1.91 1ofsC1 LYS 38 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 1ofsC1 LYS 38 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 1ofsC1 LYS 38 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1ofsC1 LYS 38 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1ofsC1 LYS 38 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1ofsC1 LYS 38 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1ofsC1 LYS 38 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1ofsC1 ASN 39 H -0.00 0.08 0.16 -0.55 8.53 8.22 1ofsC1 ASN 39 HA 0.01 -0.05 0.41 -0.75 4.76 4.37 1ofsC1 ASN 39 HB2 0.00 0.10 -0.08 -0.04 2.88 2.86 1ofsC1 ASN 39 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 1ofsC1 ASN 39 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 1ofsC1 ASN 39 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 1ofsC1 THR 40 H 0.02 0.12 0.01 -0.55 8.28 7.89 1ofsC1 THR 40 HA 0.02 0.24 1.00 -0.75 4.39 4.89 1ofsC1 THR 40 HB 0.02 0.00 -0.23 -0.04 4.32 4.06 1ofsC1 THR 40 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 1ofsC1 VAL 41 H 0.03 0.30 0.26 -0.55 8.24 8.28 1ofsC1 VAL 41 HA 0.04 0.14 0.71 -0.75 4.13 4.26 1ofsC1 VAL 41 HB 0.01 -0.03 -0.18 -0.04 2.12 1.88 1ofsC1 VAL 41 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 1ofsC1 VAL 41 HG23 -0.00 0.03 -0.14 -0.04 0.95 0.79 1ofsC1 GLY 42 H 0.06 0.33 0.17 -0.55 8.43 8.44 1ofsC1 GLY 42 HA2 0.07 0.09 0.90 -0.51 4.01 4.56 1ofsC1 GLY 42 HA3 0.10 0.40 0.45 -0.51 4.01 4.44 1ofsC1 ARG 43 H 0.10 0.61 0.39 -0.55 8.46 9.02 1ofsC1 ARG 43 HA 0.10 0.16 0.74 -0.75 4.34 4.58 1ofsC1 ARG 43 HB2 0.06 -0.02 -0.07 -0.04 1.90 1.83 1ofsC1 ARG 43 HB3 0.17 0.04 0.02 -0.04 1.80 1.98 1ofsC1 ARG 43 HG2 0.01 0.19 -0.33 -0.04 1.67 1.50 1ofsC1 ARG 43 HG3 0.00 -0.11 -0.34 -0.04 1.67 1.18 1ofsC1 ARG 43 HD2 -0.24 0.03 -0.11 -0.04 3.22 2.86 1ofsC1 ARG 43 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.96 1ofsC1 ALA 44 H 0.03 0.30 0.13 -0.55 8.40 8.31 1ofsC1 ALA 44 HA -0.24 0.34 0.81 -0.75 4.34 4.49 1ofsC1 ALA 44 HB3 -0.15 -0.01 -0.07 -0.04 1.41 1.15 1ofsC1 LEU 45 H -0.24 0.66 0.30 -0.55 8.37 8.55 1ofsC1 LEU 45 HA -0.20 0.16 1.00 -0.75 4.35 4.55 1ofsC1 LEU 45 HB2 -0.12 -0.00 0.01 -0.04 1.64 1.49 1ofsC1 LEU 45 HB3 -0.13 0.11 0.03 -0.04 1.64 1.61 1ofsC1 LEU 45 HG -0.12 0.00 -0.26 -0.04 1.64 1.22 1ofsC1 LEU 45 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 1ofsC1 LEU 45 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1ofsC1 TYR 46 H -0.02 0.13 0.15 -0.55 8.29 8.01 1ofsC1 TYR 46 HA -0.29 0.10 0.66 -0.75 4.56 4.27 1ofsC1 TYR 46 HB2 -0.15 -0.03 0.12 -0.04 3.06 2.95 1ofsC1 TYR 46 HB3 -0.09 0.07 0.09 -0.04 2.98 3.01 1ofsC1 TYR 46 HD2 -0.43 0.11 0.01 -0.04 7.15 6.79 1ofsC1 TYR 46 HE2 -0.30 -0.02 0.01 -0.04 6.85 6.51 1ofsC1 SER 47 H -0.84 0.59 0.30 -0.55 8.46 7.97 1ofsC1 SER 47 HA -0.28 0.05 0.25 -0.75 4.49 3.76 1ofsC1 SER 47 HB2 -0.31 0.01 -0.18 -0.04 3.95 3.43 1ofsC1 SER 47 HB3 -0.58 0.00 0.16 -0.04 3.93 3.47 1ofsC1 SER 48 H -0.97 -0.01 -0.11 -0.55 8.46 6.83 1ofsC1 SER 48 HA -0.15 0.14 0.60 -0.75 4.49 4.34 1ofsC1 SER 48 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.83 1ofsC1 SER 48 HB3 0.13 -0.09 0.07 -0.04 3.93 4.01 1ofsC1 PRO 49 HA -0.03 0.08 0.56 -0.51 4.44 4.54 1ofsC1 PRO 49 HB2 -0.06 -0.04 -0.00 -0.04 2.28 2.14 1ofsC1 PRO 49 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.01 1ofsC1 PRO 49 HG2 -0.07 -0.02 0.09 -0.04 2.03 2.00 1ofsC1 PRO 49 HG3 -0.07 0.11 0.11 -0.04 2.03 2.14 1ofsC1 PRO 49 HD2 -0.06 0.01 0.23 -0.04 3.68 3.83 1ofsC1 PRO 49 HD3 -0.09 0.31 0.32 -0.04 3.65 4.15 1ofsC1 ILE 50 H -0.01 0.19 0.17 -0.55 8.25 8.05 1ofsC1 ILE 50 HA 0.06 0.14 0.82 -0.75 4.18 4.44 1ofsC1 ILE 50 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1ofsC1 ILE 50 HG12 0.12 0.00 -0.10 -0.04 1.49 1.46 1ofsC1 ILE 50 HG13 0.12 0.00 -0.46 -0.04 1.21 0.83 1ofsC1 ILE 50 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 1ofsC1 ILE 50 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.88 1ofsC1 HIS 51 H 0.13 0.19 0.02 -0.55 8.41 8.21 1ofsC1 HIS 51 HA -0.05 0.07 0.67 -0.75 4.63 4.56 1ofsC1 HIS 51 HB2 -0.01 0.01 0.03 -0.04 3.26 3.26 1ofsC1 HIS 51 HB3 0.01 0.03 0.09 -0.04 3.20 3.29 1ofsC1 HIS 51 HD2 -0.13 -0.07 0.07 -0.04 6.97 6.78 1ofsC1 HIS 51 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 1ofsC1 ILE 52 H 0.13 0.19 0.20 -0.55 8.25 8.22 1ofsC1 ILE 52 HA 0.13 0.14 0.66 -0.75 4.18 4.35 1ofsC1 ILE 52 HB 0.19 0.00 0.11 -0.04 1.89 2.15 1ofsC1 ILE 52 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 1ofsC1 ILE 52 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.13 1ofsC1 ILE 52 HG23 0.25 0.00 -0.14 -0.04 0.93 1.00 1ofsC1 ILE 52 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1ofsC1 TRP 53 H 0.04 0.17 0.15 -0.55 7.97 7.78 1ofsC1 TRP 53 HA -0.03 0.22 0.54 -0.75 4.62 4.59 1ofsC1 TRP 53 HB2 0.03 0.17 0.10 -0.04 3.23 3.49 1ofsC1 TRP 53 HB3 0.04 0.04 -0.06 -0.04 3.23 3.21 1ofsC1 TRP 53 HD1 0.02 -0.04 -0.15 -0.04 7.22 7.02 1ofsC1 TRP 53 HE1 0.02 0.02 -0.06 -0.04 10.20 10.15 1ofsC1 TRP 53 HE3 0.03 0.11 -0.44 -0.04 7.59 7.25 1ofsC1 TRP 53 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.39 1ofsC1 TRP 53 HZ3 0.03 -0.01 -0.12 -0.04 7.13 6.99 1ofsC1 TRP 53 HH2 0.03 -0.00 -0.05 -0.04 7.19 7.13 1ofsC1 ASP 54 H 0.31 0.69 0.14 -0.55 8.40 8.99 1ofsC1 ASP 54 HA -0.13 0.13 0.90 -0.75 4.63 4.77 1ofsC1 ASP 54 HB2 -0.17 0.11 -0.15 -0.04 2.71 2.47 1ofsC1 ASP 54 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1ofsC1 ARG 55 H -0.16 0.19 0.12 -0.55 8.46 8.05 1ofsC1 ARG 55 HA 0.48 0.15 0.38 -0.75 4.34 4.60 1ofsC1 ARG 55 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 1ofsC1 ARG 55 HB3 0.01 -0.05 0.13 -0.04 1.80 1.85 1ofsC1 ARG 55 HG2 0.11 0.02 -0.18 -0.04 1.67 1.58 1ofsC1 ARG 55 HG3 0.27 0.03 0.02 -0.04 1.67 1.95 1ofsC1 ARG 55 HD2 0.12 -0.00 0.00 -0.04 3.22 3.30 1ofsC1 ARG 55 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 1ofsC1 GLU 56 H 0.04 0.06 -0.02 -0.55 8.60 8.13 1ofsC1 GLU 56 HA 0.06 0.11 0.37 -0.75 4.29 4.08 1ofsC1 GLU 56 HB2 0.03 -0.07 0.11 -0.04 2.09 2.13 1ofsC1 GLU 56 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 1ofsC1 GLU 56 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1ofsC1 GLU 56 HG3 0.02 -0.04 0.04 -0.04 2.34 2.33 1ofsC1 THR 57 H 0.06 -0.01 -0.21 -0.55 8.28 7.58 1ofsC1 THR 57 HA 0.05 0.19 0.65 -0.75 4.39 4.52 1ofsC1 THR 57 HB 0.04 0.06 0.07 -0.04 4.32 4.45 1ofsC1 THR 57 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.18 1ofsC1 GLY 58 H 0.15 0.31 -0.16 -0.55 8.43 8.18 1ofsC1 GLY 58 HA2 0.20 0.02 0.32 -0.51 4.01 4.05 1ofsC1 GLY 58 HA3 0.09 0.08 0.51 -0.51 4.01 4.19 1ofsC1 ASN 59 H 0.10 -0.11 -0.36 -0.55 8.53 7.61 1ofsC1 ASN 59 HA 0.08 0.11 0.43 -0.75 4.76 4.62 1ofsC1 ASN 59 HB2 0.04 -0.12 0.02 -0.04 2.88 2.79 1ofsC1 ASN 59 HB3 0.05 0.07 -0.07 -0.04 2.79 2.80 1ofsC1 ASN 59 HD21 0.02 0.02 -0.02 -0.04 7.03 7.02 1ofsC1 ASN 59 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1ofsC1 VAL 60 H 0.10 0.22 0.23 -0.55 8.24 8.23 1ofsC1 VAL 60 HA 0.24 0.17 1.03 -0.75 4.13 4.82 1ofsC1 VAL 60 HB 0.16 -0.03 0.10 -0.04 2.12 2.30 1ofsC1 VAL 60 HG13 0.28 0.05 -0.00 -0.04 0.97 1.25 1ofsC1 VAL 60 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 1ofsC1 ALA 61 H 0.22 0.76 0.33 -0.55 8.40 9.17 1ofsC1 ALA 61 HA 0.14 0.04 0.64 -0.75 4.34 4.40 1ofsC1 ALA 61 HB3 0.18 0.03 0.13 -0.04 1.41 1.72 1ofsC1 ASN 62 H 0.14 0.16 0.29 -0.55 8.53 8.57 1ofsC1 ASN 62 HA 0.13 0.15 0.90 -0.75 4.76 5.19 1ofsC1 ASN 62 HB2 0.06 -0.00 0.21 -0.04 2.88 3.11 1ofsC1 ASN 62 HB3 0.01 0.05 0.15 -0.04 2.79 2.97 1ofsC1 ASN 62 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 1ofsC1 ASN 62 HD22 0.02 0.04 0.09 -0.04 7.74 7.85 1ofsC1 PHE 63 H -0.12 0.46 0.37 -0.55 8.34 8.50 1ofsC1 PHE 63 HA 0.05 0.13 0.60 -0.75 4.62 4.65 1ofsC1 PHE 63 HB2 0.06 0.02 0.14 -0.04 3.15 3.33 1ofsC1 PHE 63 HB3 0.09 0.09 -0.19 -0.04 3.06 3.02 1ofsC1 PHE 63 HD2 0.09 0.05 -0.33 -0.04 7.28 7.04 1ofsC1 PHE 63 HE2 -0.09 0.01 -0.18 -0.04 7.38 7.08 1ofsC1 PHE 63 HZ 0.06 0.00 -0.17 -0.04 7.32 7.17 1ofsC1 VAL 64 H 0.21 0.32 0.26 -0.55 8.24 8.48 1ofsC1 VAL 64 HA 0.05 0.28 0.91 -0.75 4.13 4.61 1ofsC1 VAL 64 HB -0.02 -0.00 -0.08 -0.04 2.12 1.97 1ofsC1 VAL 64 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1ofsC1 VAL 64 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 1ofsC1 THR 65 H -0.02 0.65 0.40 -0.55 8.28 8.75 1ofsC1 THR 65 HA -0.08 0.14 0.87 -0.75 4.39 4.56 1ofsC1 THR 65 HB -0.08 0.02 -0.12 -0.04 4.32 4.10 1ofsC1 THR 65 HG23 -0.63 0.01 -0.05 -0.04 1.22 0.51 1ofsC1 SER 66 H -0.06 0.25 0.24 -0.55 8.46 8.35 1ofsC1 SER 66 HA -0.21 0.35 1.11 -0.75 4.49 4.98 1ofsC1 SER 66 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.93 1ofsC1 SER 66 HB3 -0.08 0.04 0.05 -0.04 3.93 3.90 1ofsC1 PHE 67 H -0.42 0.64 0.37 -0.55 8.34 8.38 1ofsC1 PHE 67 HA 0.05 0.09 0.55 -0.75 4.62 4.56 1ofsC1 PHE 67 HB2 0.15 0.03 0.06 -0.04 3.15 3.34 1ofsC1 PHE 67 HB3 0.09 0.11 0.03 -0.04 3.06 3.24 1ofsC1 PHE 67 HD2 0.05 0.00 -0.40 -0.04 7.28 6.89 1ofsC1 PHE 67 HE2 -0.17 -0.01 -0.16 -0.04 7.38 6.99 1ofsC1 PHE 67 HZ 0.22 -0.00 -0.14 -0.04 7.32 7.36 1ofsC1 THR 68 H 0.25 0.25 0.22 -0.55 8.28 8.45 1ofsC1 THR 68 HA 0.03 0.40 1.13 -0.75 4.39 5.20 1ofsC1 THR 68 HB 0.08 -0.03 0.16 -0.04 4.32 4.49 1ofsC1 THR 68 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1ofsC1 PHE 69 H -0.04 0.57 0.34 -0.55 8.34 8.65 1ofsC1 PHE 69 HA -0.08 0.21 0.96 -0.75 4.62 4.96 1ofsC1 PHE 69 HB2 -0.61 -0.01 0.10 -0.04 3.15 2.59 1ofsC1 PHE 69 HB3 -0.29 0.01 -0.13 -0.04 3.06 2.61 1ofsC1 PHE 69 HD2 -0.27 0.03 -0.18 -0.04 7.28 6.82 1ofsC1 PHE 69 HE2 -0.40 -0.01 -0.15 -0.04 7.38 6.78 1ofsC1 PHE 69 HZ -0.57 -0.01 -0.12 -0.04 7.32 6.57 1ofsC1 VAL 70 H 0.03 0.27 0.18 -0.55 8.24 8.18 1ofsC1 VAL 70 HA -0.14 0.29 0.81 -0.75 4.13 4.33 1ofsC1 VAL 70 HB 0.00 0.00 -0.05 -0.04 2.12 2.03 1ofsC1 VAL 70 HG13 -0.00 0.03 -0.34 -0.04 0.97 0.62 1ofsC1 VAL 70 HG23 -0.02 -0.04 -0.37 -0.04 0.95 0.48 1ofsC1 ILE 71 H 0.04 0.30 0.11 -0.55 8.25 8.16 1ofsC1 ILE 71 HA 0.11 0.18 0.85 -0.75 4.18 4.57 1ofsC1 ILE 71 HB 0.20 -0.00 0.04 -0.04 1.89 2.08 1ofsC1 ILE 71 HG12 0.25 0.07 -0.11 -0.04 1.49 1.66 1ofsC1 ILE 71 HG13 0.42 -0.04 -0.35 -0.04 1.21 1.20 1ofsC1 ILE 71 HG23 0.14 -0.01 -0.24 -0.04 0.93 0.78 1ofsC1 ILE 71 HD13 0.55 -0.00 -0.14 -0.04 0.88 1.24 1ofsC1 ASN 72 H 0.06 0.27 0.04 -0.55 8.53 8.35 1ofsC1 ASN 72 HA 0.02 0.09 0.91 -0.75 4.76 5.03 1ofsC1 ASN 72 HB2 0.03 0.01 0.11 -0.04 2.88 2.98 1ofsC1 ASN 72 HB3 0.02 0.04 -0.06 -0.04 2.79 2.75 1ofsC1 ASN 72 HD21 0.01 0.05 -0.10 -0.04 7.03 6.96 1ofsC1 ASN 72 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 1ofsC1 ALA 73 H 0.01 0.18 -0.01 -0.55 8.40 8.04 1ofsC1 ALA 73 HA 0.04 0.25 0.95 -0.75 4.34 4.82 1ofsC1 ALA 73 HB3 0.02 0.03 -0.19 -0.04 1.41 1.23 1ofsC1 PRO 74 HA 0.02 0.06 0.39 -0.51 4.44 4.41 1ofsC1 PRO 74 HB2 0.03 -0.06 0.14 -0.04 2.28 2.35 1ofsC1 PRO 74 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1ofsC1 PRO 74 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1ofsC1 PRO 74 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1ofsC1 PRO 74 HD2 0.04 0.13 0.22 -0.04 3.68 4.02 1ofsC1 PRO 74 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 1ofsC1 ASN 75 H 0.04 0.20 -0.05 -0.55 8.53 8.17 1ofsC1 ASN 75 HA 0.06 0.18 0.84 -0.75 4.76 5.08 1ofsC1 ASN 75 HB2 0.05 0.05 0.07 -0.04 2.88 3.00 1ofsC1 ASN 75 HB3 0.06 0.05 0.20 -0.04 2.79 3.07 1ofsC1 ASN 75 HD21 0.05 0.03 -0.03 -0.04 7.03 7.05 1ofsC1 ASN 75 HD22 0.05 0.03 0.00 -0.04 7.74 7.78 1ofsC1 SER 76 H 0.08 0.26 0.07 -0.55 8.46 8.32 1ofsC1 SER 76 HA -0.04 0.05 0.22 -0.75 4.49 3.97 1ofsC1 SER 76 HB2 0.14 -0.02 0.10 -0.04 3.95 4.12 1ofsC1 SER 76 HB3 -0.16 0.03 0.07 -0.04 3.93 3.83 1ofsC1 TYR 77 H 0.20 -0.05 -0.78 -0.55 8.29 7.10 1ofsC1 TYR 77 HA -0.00 0.28 0.99 -0.75 4.56 5.08 1ofsC1 TYR 77 HB2 0.00 -0.05 -0.02 -0.04 3.06 2.95 1ofsC1 TYR 77 HB3 0.00 0.02 0.11 -0.04 2.98 3.08 1ofsC1 TYR 77 HD2 -0.01 -0.07 -0.10 -0.04 7.15 6.93 1ofsC1 TYR 77 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1ofsC1 ASN 78 H 0.09 0.54 -0.14 -0.55 8.53 8.47 1ofsC1 ASN 78 HA 0.13 0.16 0.80 -0.75 4.76 5.11 1ofsC1 ASN 78 HB2 0.08 -0.06 0.18 -0.04 2.88 3.04 1ofsC1 ASN 78 HB3 0.09 -0.01 0.08 -0.04 2.79 2.91 1ofsC1 ASN 78 HD21 0.09 -0.01 -0.03 -0.04 7.03 7.03 1ofsC1 ASN 78 HD22 0.12 0.02 0.05 -0.04 7.74 7.89 1ofsC1 VAL 79 H 0.13 0.31 -0.03 -0.55 8.24 8.11 1ofsC1 VAL 79 HA 0.08 0.14 0.87 -0.75 4.13 4.46 1ofsC1 VAL 79 HB 0.07 0.00 -0.05 -0.04 2.12 2.09 1ofsC1 VAL 79 HG13 0.08 0.00 -0.18 -0.04 0.97 0.83 1ofsC1 VAL 79 HG23 -0.01 0.00 -0.37 -0.04 0.95 0.54 1ofsC1 ALA 80 H 0.08 0.35 0.13 -0.55 8.40 8.41 1ofsC1 ALA 80 HA 0.17 0.05 0.29 -0.75 4.34 4.10 1ofsC1 ALA 80 HB3 -0.17 0.03 -0.07 -0.04 1.41 1.16 1ofsC1 ASP 81 H 0.10 0.12 0.17 -0.55 8.40 8.25 1ofsC1 ASP 81 HA 0.14 0.04 0.36 -0.75 4.63 4.41 1ofsC1 ASP 81 HB2 0.08 0.09 0.03 -0.04 2.71 2.87 1ofsC1 ASP 81 HB3 0.14 0.09 -0.14 -0.04 2.70 2.74 1ofsC1 GLY 82 H 0.18 0.14 0.17 -0.55 8.43 8.37 1ofsC1 GLY 82 HA2 0.32 0.07 0.38 -0.51 4.01 4.26 1ofsC1 GLY 82 HA3 0.25 0.19 0.92 -0.51 4.01 4.86 1ofsC1 PHE 83 H 0.34 0.58 0.32 -0.55 8.34 9.03 1ofsC1 PHE 83 HA 0.06 0.15 0.84 -0.75 4.62 4.91 1ofsC1 PHE 83 HB2 0.03 0.03 -0.15 -0.04 3.15 3.02 1ofsC1 PHE 83 HB3 -0.03 -0.02 0.02 -0.04 3.06 2.99 1ofsC1 PHE 83 HD2 -0.45 -0.03 -0.08 -0.04 7.28 6.67 1ofsC1 PHE 83 HE2 -0.41 -0.01 -0.11 -0.04 7.38 6.82 1ofsC1 PHE 83 HZ -0.62 -0.01 -0.13 -0.04 7.32 6.53 1ofsC1 THR 84 H -0.55 0.26 0.20 -0.55 8.28 7.64 1ofsC1 THR 84 HA -0.16 0.29 0.98 -0.75 4.39 4.75 1ofsC1 THR 84 HB -0.01 0.07 -0.10 -0.04 4.32 4.24 1ofsC1 THR 84 HG23 -0.00 -0.02 -0.32 -0.04 1.22 0.83 1ofsC1 PHE 85 H 0.10 0.52 0.33 -0.55 8.34 8.73 1ofsC1 PHE 85 HA -0.32 0.17 0.82 -0.75 4.62 4.53 1ofsC1 PHE 85 HB2 -0.19 0.02 0.03 -0.04 3.15 2.96 1ofsC1 PHE 85 HB3 0.14 -0.04 0.16 -0.04 3.06 3.27 1ofsC1 PHE 85 HD2 -0.06 -0.04 -0.09 -0.04 7.28 7.05 1ofsC1 PHE 85 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.23 1ofsC1 PHE 85 HZ -0.10 -0.01 -0.09 -0.04 7.32 7.08 1ofsC1 PHE 86 H -1.06 0.24 0.14 -0.55 8.34 7.11 1ofsC1 PHE 86 HA -0.30 0.25 1.09 -0.75 4.62 4.90 1ofsC1 PHE 86 HB2 -0.27 0.06 -0.04 -0.04 3.15 2.86 1ofsC1 PHE 86 HB3 -0.26 -0.06 -0.31 -0.04 3.06 2.38 1ofsC1 PHE 86 HD2 -0.26 -0.02 -0.33 -0.04 7.28 6.63 1ofsC1 PHE 86 HE2 -0.18 -0.00 -0.11 -0.04 7.38 7.05 1ofsC1 PHE 86 HZ -0.15 -0.01 -0.16 -0.04 7.32 6.96 1ofsC1 ILE 87 H -0.01 0.67 0.33 -0.55 8.25 8.69 1ofsC1 ILE 87 HA -0.26 0.12 0.81 -0.75 4.18 4.10 1ofsC1 ILE 87 HB -0.04 -0.06 0.21 -0.04 1.89 1.96 1ofsC1 ILE 87 HG12 -0.26 0.02 -0.07 -0.04 1.49 1.14 1ofsC1 ILE 87 HG13 -0.35 -0.05 -0.64 -0.04 1.21 0.13 1ofsC1 ILE 87 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.75 1ofsC1 ILE 87 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 1ofsC1 ALA 88 H -0.03 0.23 0.14 -0.55 8.40 8.20 1ofsC1 ALA 88 HA 0.01 0.33 0.92 -0.75 4.34 4.85 1ofsC1 ALA 88 HB3 0.06 0.00 -0.05 -0.04 1.41 1.38 1ofsC1 PRO 89 HA -0.01 0.01 0.51 -0.51 4.44 4.44 1ofsC1 PRO 89 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 1ofsC1 PRO 89 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 1ofsC1 PRO 89 HG2 -0.02 0.08 0.04 -0.04 2.03 2.09 1ofsC1 PRO 89 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 1ofsC1 PRO 89 HD2 -0.04 0.05 0.16 -0.04 3.68 3.82 1ofsC1 PRO 89 HD3 -0.01 0.42 0.23 -0.04 3.65 4.24 1ofsC1 VAL 90 H -0.04 0.09 0.18 -0.55 8.24 7.92 1ofsC1 VAL 90 HA -0.04 0.13 0.35 -0.75 4.13 3.82 1ofsC1 VAL 90 HB -0.05 0.00 0.09 -0.04 2.12 2.11 1ofsC1 VAL 90 HG13 -0.06 -0.01 0.13 -0.04 0.97 0.99 1ofsC1 VAL 90 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.85 1ofsC1 ASP 91 H -0.03 0.01 -0.34 -0.55 8.40 7.49 1ofsC1 ASP 91 HA -0.04 0.21 0.64 -0.75 4.63 4.69 1ofsC1 ASP 91 HB2 -0.03 0.02 0.13 -0.04 2.71 2.78 1ofsC1 ASP 91 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.61 1ofsC1 THR 92 H -0.02 0.34 -0.43 -0.55 8.28 7.62 1ofsC1 THR 92 HA -0.05 0.05 0.61 -0.75 4.39 4.24 1ofsC1 THR 92 HB -0.03 -0.00 -0.03 -0.04 4.32 4.21 1ofsC1 THR 92 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 1ofsC1 LYS 93 H -0.07 0.17 0.13 -0.55 8.42 8.09 1ofsC1 LYS 93 HA -0.04 0.16 0.71 -0.75 4.32 4.39 1ofsC1 LYS 93 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.82 1ofsC1 LYS 93 HB3 -0.05 -0.02 -0.06 -0.04 1.79 1.62 1ofsC1 LYS 93 HG2 -0.06 0.02 -0.29 -0.04 1.46 1.08 1ofsC1 LYS 93 HG3 -0.05 0.05 -0.07 -0.04 1.46 1.35 1ofsC1 LYS 93 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 1ofsC1 LYS 93 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1ofsC1 LYS 93 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1ofsC1 LYS 93 HE3 -0.04 0.12 -0.05 -0.04 2.99 2.97 1ofsC1 PRO 94 HA -0.15 0.16 0.38 -0.51 4.44 4.31 1ofsC1 PRO 94 HB2 -0.05 -0.00 -0.00 -0.04 2.28 2.19 1ofsC1 PRO 94 HB3 -0.06 -0.00 -0.03 -0.04 2.02 1.89 1ofsC1 PRO 94 HG2 -0.02 -0.05 -0.01 -0.04 2.03 1.91 1ofsC1 PRO 94 HG3 -0.03 0.03 -0.07 -0.04 2.03 1.93 1ofsC1 PRO 94 HD2 -0.04 0.08 0.14 -0.04 3.68 3.82 1ofsC1 PRO 94 HD3 -0.03 0.15 0.14 -0.04 3.65 3.88 1ofsC1 GLN 95 H -0.19 0.54 -0.01 -0.55 8.47 8.26 1ofsC1 GLN 95 HA -0.11 0.14 0.52 -0.75 4.36 4.14 1ofsC1 GLN 95 HB2 -0.20 -0.08 -0.62 -0.04 2.15 1.21 1ofsC1 GLN 95 HB3 -0.15 -0.20 -0.21 -0.04 2.02 1.42 1ofsC1 GLN 95 HG2 -0.26 0.16 -0.11 -0.04 2.40 2.16 1ofsC1 GLN 95 HG3 -0.26 0.11 -0.29 -0.04 2.39 1.91 1ofsC1 GLN 95 HE21 -0.10 -0.11 -0.13 -0.04 6.97 6.58 1ofsC1 GLN 95 HE22 -0.14 0.60 -0.12 -0.04 7.69 7.98 1ofsC1 THR 96 H -0.13 0.15 -0.07 -0.55 8.28 7.69 1ofsC1 THR 96 HA -0.07 0.02 0.35 -0.75 4.39 3.93 1ofsC1 THR 96 HB -0.26 0.18 0.17 -0.04 4.32 4.37 1ofsC1 THR 96 HG23 -0.23 0.02 -0.03 -0.04 1.22 0.94 1ofsC1 GLY 97 H 0.02 0.08 0.07 -0.55 8.43 8.06 1ofsC1 GLY 97 HA2 0.05 0.14 0.47 -0.51 4.01 4.15 1ofsC1 GLY 97 HA3 0.05 0.06 0.29 -0.51 4.01 3.89 1ofsC1 GLY 98 H 0.06 0.23 0.09 -0.55 8.43 8.27 1ofsC1 GLY 98 HA2 0.04 0.07 0.34 -0.51 4.01 3.95 1ofsC1 GLY 98 HA3 0.10 0.03 0.38 -0.51 4.01 4.01 1ofsC1 GLY 99 H 0.13 0.15 0.16 -0.55 8.43 8.33 1ofsC1 GLY 99 HA2 0.18 0.09 0.33 -0.51 4.01 4.10 1ofsC1 GLY 99 HA3 0.23 0.02 0.31 -0.51 4.01 4.05 1ofsC1 TYR 100 H 0.29 0.47 -0.61 -0.55 8.29 7.88 1ofsC1 TYR 100 HA 0.04 0.09 0.47 -0.75 4.56 4.41 1ofsC1 TYR 100 HB2 0.03 0.16 -0.30 -0.04 3.06 2.91 1ofsC1 TYR 100 HB3 -0.01 0.19 0.01 -0.04 2.98 3.12 1ofsC1 TYR 100 HD2 -0.04 0.02 -0.26 -0.04 7.15 6.83 1ofsC1 TYR 100 HE2 -0.09 -0.11 -0.24 -0.04 6.85 6.37 1ofsC1 LEU 101 H 0.14 0.44 -0.50 -0.55 8.37 7.91 1ofsC1 LEU 101 HA 0.07 0.06 0.14 -0.75 4.35 3.87 1ofsC1 LEU 101 HB2 0.07 0.09 -0.32 -0.04 1.64 1.43 1ofsC1 LEU 101 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.53 1ofsC1 LEU 101 HG 0.15 0.12 -0.49 -0.04 1.64 1.38 1ofsC1 LEU 101 HD13 0.13 -0.01 -0.25 -0.04 0.93 0.77 1ofsC1 LEU 101 HD23 0.14 0.03 -0.36 -0.04 0.89 0.66 1ofsC1 GLY 102 H 0.04 0.40 -0.38 -0.55 8.43 7.93 1ofsC1 GLY 102 HA2 -0.07 0.17 -0.12 -0.51 4.01 3.48 1ofsC1 GLY 102 HA3 -0.10 0.02 0.30 -0.51 4.01 3.72 1ofsC1 VAL 103 H -0.18 0.26 -0.37 -0.55 8.24 7.41 1ofsC1 VAL 103 HA -0.57 0.22 0.91 -0.75 4.13 3.94 1ofsC1 VAL 103 HB -1.09 -0.05 -0.17 -0.04 2.12 0.77 1ofsC1 VAL 103 HG13 -0.95 0.02 -0.28 -0.04 0.97 -0.29 1ofsC1 VAL 103 HG23 -0.30 0.02 -0.25 -0.04 0.95 0.38 1ofsC1 PHE 104 H -0.07 0.35 0.10 -0.55 8.34 8.16 1ofsC1 PHE 104 HA -0.12 0.22 0.81 -0.75 4.62 4.78 1ofsC1 PHE 104 HB2 -0.05 0.06 -0.11 -0.04 3.15 3.01 1ofsC1 PHE 104 HB3 -0.10 -0.12 -0.02 -0.04 3.06 2.78 1ofsC1 PHE 104 HD2 -0.11 0.02 -0.20 -0.04 7.28 6.95 1ofsC1 PHE 104 HE2 -0.08 0.00 -0.17 -0.04 7.38 7.09 1ofsC1 PHE 104 HZ -0.05 0.03 -0.37 -0.04 7.32 6.89 1ofsC1 ASN 105 H 0.05 0.14 0.13 -0.55 8.53 8.30 1ofsC1 ASN 105 HA -0.39 0.19 0.96 -0.75 4.76 4.77 1ofsC1 ASN 105 HB2 -0.10 0.03 0.01 -0.04 2.88 2.77 1ofsC1 ASN 105 HB3 -0.18 0.02 0.11 -0.04 2.79 2.69 1ofsC1 ASN 105 HD21 -0.11 0.11 -0.15 -0.04 7.03 6.83 1ofsC1 ASN 105 HD22 -0.08 0.00 -0.09 -0.04 7.74 7.53 1ofsC1 SER 106 H -0.01 0.17 0.15 -0.55 8.46 8.23 1ofsC1 SER 106 HA 0.07 0.12 0.54 -0.75 4.49 4.47 1ofsC1 SER 106 HB2 -0.06 0.17 -0.21 -0.04 3.95 3.81 1ofsC1 SER 106 HB3 -0.06 0.00 -0.07 -0.04 3.93 3.76 1ofsC1 ALA 107 H -0.03 0.18 0.15 -0.55 8.40 8.16 1ofsC1 ALA 107 HA -0.35 -0.09 0.64 -0.75 4.34 3.79 1ofsC1 ALA 107 HB3 -0.05 0.04 0.02 -0.04 1.41 1.37 1ofsC1 GLU 108 H -0.02 -0.09 -0.03 -0.55 8.60 7.91 1ofsC1 GLU 108 HA 0.02 0.11 0.53 -0.75 4.29 4.21 1ofsC1 GLU 108 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1ofsC1 GLU 108 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.89 1ofsC1 GLU 108 HG2 0.05 0.12 -0.01 -0.04 2.34 2.46 1ofsC1 GLU 108 HG3 0.04 0.01 0.08 -0.04 2.34 2.42 1ofsC1 TYR 109 H 0.13 0.09 0.16 -0.55 8.29 8.12 1ofsC1 TYR 109 HA -0.07 0.28 0.51 -0.75 4.56 4.53 1ofsC1 TYR 109 HB2 -0.04 0.05 0.13 -0.04 3.06 3.16 1ofsC1 TYR 109 HB3 -0.02 -0.07 0.16 -0.04 2.98 3.01 1ofsC1 TYR 109 HD2 -0.04 -0.02 -0.13 -0.04 7.15 6.93 1ofsC1 TYR 109 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 1ofsC1 ASP 110 H -0.45 0.73 0.33 -0.55 8.40 8.46 1ofsC1 ASP 110 HA -0.05 0.13 0.99 -0.75 4.63 4.94 1ofsC1 ASP 110 HB2 -0.08 0.08 -0.07 -0.04 2.71 2.60 1ofsC1 ASP 110 HB3 -0.12 0.00 0.22 -0.04 2.70 2.77 1ofsC1 LYS 111 H 0.02 0.24 0.08 -0.55 8.42 8.21 1ofsC1 LYS 111 HA -0.08 0.10 0.38 -0.75 4.32 3.97 1ofsC1 LYS 111 HB2 0.11 0.05 0.08 -0.04 1.87 2.06 1ofsC1 LYS 111 HB3 0.23 0.04 0.10 -0.04 1.79 2.11 1ofsC1 LYS 111 HG2 0.06 -0.04 0.08 -0.04 1.46 1.52 1ofsC1 LYS 111 HG3 0.03 0.04 -0.17 -0.04 1.46 1.32 1ofsC1 LYS 111 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 1ofsC1 LYS 111 HD3 0.08 0.02 0.01 -0.04 1.68 1.74 1ofsC1 LYS 111 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1ofsC1 LYS 111 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1ofsC1 THR 112 H -0.03 0.04 -0.30 -0.55 8.28 7.44 1ofsC1 THR 112 HA -0.00 0.15 0.44 -0.75 4.39 4.22 1ofsC1 THR 112 HB -0.02 0.06 0.06 -0.04 4.32 4.38 1ofsC1 THR 112 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1ofsC1 THR 113 H -0.07 0.33 -0.23 -0.55 8.28 7.76 1ofsC1 THR 113 HA -0.05 0.08 0.43 -0.75 4.39 4.09 1ofsC1 THR 113 HB -0.00 -0.02 0.14 -0.04 4.32 4.40 1ofsC1 THR 113 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1ofsC1 GLN 114 H -0.03 0.18 -0.26 -0.55 8.47 7.82 1ofsC1 GLN 114 HA 0.02 -0.01 0.26 -0.75 4.36 3.89 1ofsC1 GLN 114 HB2 0.01 0.14 -0.08 -0.04 2.15 2.18 1ofsC1 GLN 114 HB3 0.05 -0.07 0.18 -0.04 2.02 2.13 1ofsC1 GLN 114 HG2 0.04 0.04 0.06 -0.04 2.40 2.50 1ofsC1 GLN 114 HG3 0.01 0.09 -0.15 -0.04 2.39 2.30 1ofsC1 GLN 114 HE21 0.10 -0.05 -0.00 -0.04 6.97 6.98 1ofsC1 GLN 114 HE22 0.11 0.01 0.01 -0.04 7.69 7.77 1ofsC1 THR 115 H 0.05 -0.00 -0.15 -0.55 8.28 7.63 1ofsC1 THR 115 HA 0.02 0.42 1.15 -0.75 4.39 5.23 1ofsC1 THR 115 HB -0.07 -0.17 -0.04 -0.04 4.32 4.00 1ofsC1 THR 115 HG23 -0.24 0.01 -0.25 -0.04 1.22 0.70 1ofsC1 VAL 116 H 0.06 0.62 0.36 -0.55 8.24 8.73 1ofsC1 VAL 116 HA 0.17 0.25 1.08 -0.75 4.13 4.87 1ofsC1 VAL 116 HB 0.07 -0.02 0.13 -0.04 2.12 2.27 1ofsC1 VAL 116 HG13 0.13 0.01 -0.12 -0.04 0.97 0.94 1ofsC1 VAL 116 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.87 1ofsC1 ALA 117 H 0.22 0.63 0.35 -0.55 8.40 9.06 1ofsC1 ALA 117 HA 0.13 0.25 0.95 -0.75 4.34 4.91 1ofsC1 ALA 117 HB3 0.16 -0.01 -0.16 -0.04 1.41 1.36 1ofsC1 VAL 118 H 0.18 0.65 0.34 -0.55 8.24 8.86 1ofsC1 VAL 118 HA 0.00 0.28 1.12 -0.75 4.13 4.78 1ofsC1 VAL 118 HB 0.25 -0.07 0.20 -0.04 2.12 2.46 1ofsC1 VAL 118 HG13 -0.23 0.01 -0.10 -0.04 0.97 0.61 1ofsC1 VAL 118 HG23 0.17 -0.00 -0.10 -0.04 0.95 0.98 1ofsC1 GLU 119 H -0.12 0.54 0.27 -0.55 8.60 8.75 1ofsC1 GLU 119 HA -0.08 0.26 1.06 -0.75 4.29 4.78 1ofsC1 GLU 119 HB2 0.04 0.00 -0.09 -0.04 2.09 2.00 1ofsC1 GLU 119 HB3 0.05 -0.01 -0.12 -0.04 1.99 1.87 1ofsC1 GLU 119 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1ofsC1 GLU 119 HG3 -0.02 -0.07 -0.07 -0.04 2.34 2.14 1ofsC1 PHE 120 H 0.14 0.70 0.24 -0.55 8.34 8.87 1ofsC1 PHE 120 HA -0.23 0.17 0.73 -0.75 4.62 4.53 1ofsC1 PHE 120 HB2 0.03 -0.05 0.20 -0.04 3.15 3.29 1ofsC1 PHE 120 HB3 -0.52 -0.02 0.01 -0.04 3.06 2.49 1ofsC1 PHE 120 HD2 -0.44 0.08 -0.14 -0.04 7.28 6.74 1ofsC1 PHE 120 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.17 1ofsC1 PHE 120 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 1ofsC1 ASP 121 H 0.05 0.70 0.15 -0.55 8.40 8.76 1ofsC1 ASP 121 HA 0.20 0.11 0.81 -0.75 4.63 5.00 1ofsC1 ASP 121 HB2 -0.07 -0.02 0.02 -0.04 2.71 2.59 1ofsC1 ASP 121 HB3 -0.87 -0.02 0.19 -0.04 2.70 1.96 1ofsC1 THR 122 H 0.27 0.43 0.14 -0.55 8.28 8.58 1ofsC1 THR 122 HA 0.15 0.14 0.68 -0.75 4.39 4.60 1ofsC1 THR 122 HB 0.13 0.01 -0.08 -0.04 4.32 4.34 1ofsC1 THR 122 HG23 0.37 0.02 -0.23 -0.04 1.22 1.34 1ofsC1 PHE 123 H 0.26 0.18 -0.05 -0.55 8.34 8.18 1ofsC1 PHE 123 HA 0.09 0.24 0.97 -0.75 4.62 5.17 1ofsC1 PHE 123 HB2 0.07 0.09 0.05 -0.04 3.15 3.33 1ofsC1 PHE 123 HB3 0.07 -0.09 0.11 -0.04 3.06 3.11 1ofsC1 PHE 123 HD2 0.01 0.06 -0.16 -0.04 7.28 7.15 1ofsC1 PHE 123 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.21 1ofsC1 PHE 123 HZ -0.01 -0.04 0.01 -0.04 7.32 7.23 1ofsC1 TYR 124 H -0.44 0.21 0.08 -0.55 8.29 7.59 1ofsC1 TYR 124 HA -0.08 0.09 0.48 -0.75 4.56 4.29 1ofsC1 TYR 124 HB2 -0.14 0.18 -0.01 -0.04 3.06 3.05 1ofsC1 TYR 124 HB3 -0.37 -0.01 0.16 -0.04 2.98 2.71 1ofsC1 TYR 124 HD2 -0.16 0.00 -0.12 -0.04 7.15 6.83 1ofsC1 TYR 124 HE2 -0.11 0.09 -0.22 -0.04 6.85 6.57 1ofsC1 ASN 125 H -0.34 0.25 0.17 -0.55 8.53 8.06 1ofsC1 ASN 125 HA -0.50 0.12 0.78 -0.75 4.76 4.41 1ofsC1 ASN 125 HB2 -1.19 0.03 0.19 -0.04 2.88 1.87 1ofsC1 ASN 125 HB3 -1.51 -0.07 0.05 -0.04 2.79 1.21 1ofsC1 ASN 125 HD21 0.09 -0.07 -0.01 -0.04 7.03 7.00 1ofsC1 ASN 125 HD22 -0.18 -0.02 0.02 -0.04 7.74 7.52 1ofsC1 ALA 126 H -0.75 0.24 0.05 -0.55 8.40 7.39 1ofsC1 ALA 126 HA -0.88 0.14 0.24 -0.75 4.34 3.09 1ofsC1 ALA 126 HB3 -0.26 0.02 0.05 -0.04 1.41 1.18 1ofsC1 ALA 127 H -0.59 -0.01 -0.35 -0.55 8.40 6.91 1ofsC1 ALA 127 HA -0.08 0.11 0.37 -0.75 4.34 3.99 1ofsC1 ALA 127 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.27 1ofsC1 TRP 128 H -0.67 0.24 -0.25 -0.55 7.97 6.75 1ofsC1 TRP 128 HA -0.01 0.17 0.63 -0.75 4.62 4.65 1ofsC1 TRP 128 HB2 -0.02 -0.02 0.00 -0.04 3.23 3.15 1ofsC1 TRP 128 HB3 -0.02 0.01 -0.31 -0.04 3.23 2.86 1ofsC1 TRP 128 HD1 0.00 0.03 -0.39 -0.04 7.22 6.82 1ofsC1 TRP 128 HE1 -0.03 0.08 -0.05 -0.04 10.20 10.16 1ofsC1 TRP 128 HE3 -0.04 0.05 -0.27 -0.04 7.59 7.29 1ofsC1 TRP 128 HZ2 -0.36 0.08 -0.19 -0.04 7.44 6.93 1ofsC1 TRP 128 HZ3 -0.04 0.00 -0.11 -0.04 7.13 6.94 1ofsC1 TRP 128 HH2 -0.73 -0.04 -0.15 -0.04 7.19 6.23 1ofsC1 ASP 129 H -0.46 0.41 0.17 -0.55 8.40 7.98 1ofsC1 ASP 129 HA 0.18 0.12 0.53 -0.75 4.63 4.71 1ofsC1 ASP 129 HB2 -0.08 -0.08 0.06 -0.04 2.71 2.57 1ofsC1 ASP 129 HB3 0.21 0.13 0.03 -0.04 2.70 3.03 1ofsC1 PRO 130 HA -0.01 0.05 0.39 -0.51 4.44 4.36 1ofsC1 PRO 130 HB2 -0.11 -0.05 0.00 -0.04 2.28 2.08 1ofsC1 PRO 130 HB3 -0.07 0.02 0.04 -0.04 2.02 1.96 1ofsC1 PRO 130 HG2 -0.57 0.07 -0.05 -0.04 2.03 1.43 1ofsC1 PRO 130 HG3 -0.19 0.07 0.02 -0.04 2.03 1.89 1ofsC1 PRO 130 HD2 -0.55 0.13 0.11 -0.04 3.68 3.33 1ofsC1 PRO 130 HD3 -0.20 0.16 0.17 -0.04 3.65 3.73 1ofsC1 SER 131 H 0.01 0.15 0.16 -0.55 8.46 8.23 1ofsC1 SER 131 HA 0.00 0.15 0.31 -0.75 4.49 4.20 1ofsC1 SER 131 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 1ofsC1 SER 131 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1ofsC1 ASN 132 H -0.07 0.05 -0.35 -0.55 8.53 7.61 1ofsC1 ASN 132 HA -0.11 0.13 0.49 -0.75 4.76 4.52 1ofsC1 ASN 132 HB2 -0.05 0.04 0.10 -0.04 2.88 2.93 1ofsC1 ASN 132 HB3 -0.04 0.00 0.06 -0.04 2.79 2.77 1ofsC1 ASN 132 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1ofsC1 ASN 132 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 1ofsC1 ARG 133 H -0.27 0.43 -0.49 -0.55 8.46 7.57 1ofsC1 ARG 133 HA -0.62 0.05 0.17 -0.75 4.34 3.18 1ofsC1 ARG 133 HB2 -0.28 0.24 0.12 -0.04 1.90 1.93 1ofsC1 ARG 133 HB3 -0.40 -0.08 0.14 -0.04 1.80 1.42 1ofsC1 ARG 133 HG2 -1.80 -0.03 -0.10 -0.04 1.67 -0.30 1ofsC1 ARG 133 HG3 -0.51 0.14 -0.34 -0.04 1.67 0.92 1ofsC1 ARG 133 HD2 -0.23 0.01 -0.03 -0.04 3.22 2.92 1ofsC1 ARG 133 HD3 -0.32 -0.05 -0.01 -0.04 3.22 2.79 1ofsC1 ASP 134 H -0.04 -0.09 -0.51 -0.55 8.40 7.21 1ofsC1 ASP 134 HA 0.01 0.07 0.42 -0.75 4.63 4.38 1ofsC1 ASP 134 HB2 0.07 -0.12 -0.02 -0.04 2.71 2.60 1ofsC1 ASP 134 HB3 0.10 0.17 0.06 -0.04 2.70 2.99 1ofsC1 ARG 135 H 0.03 0.07 0.21 -0.55 8.46 8.22 1ofsC1 ARG 135 HA 0.17 0.12 0.51 -0.75 4.34 4.38 1ofsC1 ARG 135 HB2 -0.18 0.11 0.24 -0.04 1.90 2.03 1ofsC1 ARG 135 HB3 -0.05 0.03 0.13 -0.04 1.80 1.86 1ofsC1 ARG 135 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1ofsC1 ARG 135 HG3 -0.06 -0.04 0.11 -0.04 1.67 1.64 1ofsC1 ARG 135 HD2 -0.31 -0.12 0.10 -0.04 3.22 2.86 1ofsC1 ARG 135 HD3 -0.19 -0.10 0.05 -0.04 3.22 2.95 1ofsC1 HIS 136 H 0.09 0.52 0.30 -0.55 8.41 8.78 1ofsC1 HIS 136 HA 0.44 0.06 0.77 -0.75 4.63 5.14 1ofsC1 HIS 136 HB2 0.16 0.04 -0.08 -0.04 3.26 3.33 1ofsC1 HIS 136 HB3 0.17 0.01 -0.41 -0.04 3.20 2.94 1ofsC1 HIS 136 HD2 0.12 0.01 -0.34 -0.04 6.97 6.71 1ofsC1 HIS 136 HE1 0.18 -0.04 -0.08 -0.04 7.75 7.76 1ofsC1 ILE 137 H 0.24 0.63 0.32 -0.55 8.25 8.89 1ofsC1 ILE 137 HA -0.30 0.32 0.96 -0.75 4.18 4.40 1ofsC1 ILE 137 HB -0.00 -0.03 0.12 -0.04 1.89 1.95 1ofsC1 ILE 137 HG12 -0.32 0.02 -0.05 -0.04 1.49 1.10 1ofsC1 ILE 137 HG13 -0.15 -0.08 -0.14 -0.04 1.21 0.79 1ofsC1 ILE 137 HG23 -0.33 0.01 -0.10 -0.04 0.93 0.47 1ofsC1 ILE 137 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 1ofsC1 GLY 138 H -0.21 0.56 0.37 -0.55 8.43 8.61 1ofsC1 GLY 138 HA2 0.04 0.29 0.95 -0.51 4.01 4.78 1ofsC1 GLY 138 HA3 0.09 -0.02 0.33 -0.51 4.01 3.90 1ofsC1 ILE 139 H 0.02 0.54 0.33 -0.55 8.25 8.59 1ofsC1 ILE 139 HA 0.03 0.23 1.07 -0.75 4.18 4.76 1ofsC1 ILE 139 HB 0.03 -0.07 0.21 -0.04 1.89 2.02 1ofsC1 ILE 139 HG12 0.04 0.00 -0.05 -0.04 1.49 1.44 1ofsC1 ILE 139 HG13 0.01 0.00 -0.20 -0.04 1.21 0.97 1ofsC1 ILE 139 HG23 0.07 0.00 -0.09 -0.04 0.93 0.86 1ofsC1 ILE 139 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 1ofsC1 ASP 140 H 0.06 0.86 0.37 -0.55 8.40 9.15 1ofsC1 ASP 140 HA -0.11 0.08 0.88 -0.75 4.63 4.72 1ofsC1 ASP 140 HB2 0.18 -0.08 0.05 -0.04 2.71 2.81 1ofsC1 ASP 140 HB3 -0.63 0.25 -0.06 -0.04 2.70 2.22 1ofsC1 VAL 141 H -0.15 0.29 0.07 -0.55 8.24 7.91 1ofsC1 VAL 141 HA 0.05 0.23 1.03 -0.75 4.13 4.69 1ofsC1 VAL 141 HB 0.08 0.00 0.16 -0.04 2.12 2.32 1ofsC1 VAL 141 HG13 0.14 0.00 -0.07 -0.04 0.97 1.00 1ofsC1 VAL 141 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 1ofsC1 ASN 142 H 0.12 0.64 0.20 -0.55 8.53 8.94 1ofsC1 ASN 142 HA 0.05 0.00 0.36 -0.75 4.76 4.42 1ofsC1 ASN 142 HB2 -0.81 0.15 -0.28 -0.04 2.88 1.89 1ofsC1 ASN 142 HB3 -0.69 -0.06 0.14 -0.04 2.79 2.13 1ofsC1 ASN 142 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1ofsC1 ASN 142 HD22 -0.09 0.00 -0.13 -0.04 7.74 7.48 1ofsC1 SER 143 H -1.06 0.19 -0.34 -0.55 8.46 6.71 1ofsC1 SER 143 HA -0.38 0.14 0.48 -0.75 4.49 3.98 1ofsC1 SER 143 HB2 -0.18 0.11 -0.24 -0.04 3.95 3.59 1ofsC1 SER 143 HB3 -0.22 0.07 -0.25 -0.04 3.93 3.49 1ofsC1 ILE 144 H -0.44 0.48 0.18 -0.55 8.25 7.92 1ofsC1 ILE 144 HA -0.44 0.11 0.44 -0.75 4.18 3.55 1ofsC1 ILE 144 HB -0.28 -0.07 -0.09 -0.04 1.89 1.40 1ofsC1 ILE 144 HG12 -0.52 0.04 -0.10 -0.04 1.49 0.87 1ofsC1 ILE 144 HG13 -0.40 -0.02 -0.01 -0.04 1.21 0.73 1ofsC1 ILE 144 HG23 -1.81 -0.01 -0.37 -0.04 0.93 -1.29 1ofsC1 ILE 144 HD13 0.11 0.03 -0.09 -0.04 0.88 0.88 1ofsC1 LYS 145 H -0.35 0.09 -0.24 -0.55 8.42 7.37 1ofsC1 LYS 145 HA -0.02 0.12 0.61 -0.75 4.32 4.28 1ofsC1 LYS 145 HB2 -0.08 -0.13 0.11 -0.04 1.87 1.74 1ofsC1 LYS 145 HB3 -0.06 0.05 0.15 -0.04 1.79 1.89 1ofsC1 LYS 145 HG2 0.15 0.17 0.07 -0.04 1.46 1.80 1ofsC1 LYS 145 HG3 0.09 -0.05 0.04 -0.04 1.46 1.50 1ofsC1 LYS 145 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.49 1ofsC1 LYS 145 HD3 0.02 0.21 -0.45 -0.04 1.68 1.43 1ofsC1 LYS 145 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 1ofsC1 LYS 145 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 1ofsC1 SER 146 H 0.04 0.15 -0.02 -0.55 8.46 8.08 1ofsC1 SER 146 HA -0.06 0.03 0.27 -0.75 4.49 3.97 1ofsC1 SER 146 HB2 0.05 -0.03 -0.10 -0.04 3.95 3.82 1ofsC1 SER 146 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 1ofsC1 VAL 147 H -0.01 0.49 0.41 -0.55 8.24 8.58 1ofsC1 VAL 147 HA 0.01 0.10 0.60 -0.75 4.13 4.08 1ofsC1 VAL 147 HB 0.01 -0.03 0.13 -0.04 2.12 2.20 1ofsC1 VAL 147 HG13 0.02 -0.02 0.09 -0.04 0.97 1.02 1ofsC1 VAL 147 HG23 0.02 0.06 -0.00 -0.04 0.95 0.99 1ofsC1 ASN 148 H 0.02 0.20 0.03 -0.55 8.53 8.23 1ofsC1 ASN 148 HA 0.02 0.13 0.57 -0.75 4.76 4.72 1ofsC1 ASN 148 HB2 0.02 0.05 -0.21 -0.04 2.88 2.70 1ofsC1 ASN 148 HB3 0.02 -0.06 -0.00 -0.04 2.79 2.71 1ofsC1 ASN 148 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1ofsC1 ASN 148 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 1ofsC1 THR 149 H 0.03 0.25 0.20 -0.55 8.28 8.20 1ofsC1 THR 149 HA 0.07 0.31 1.01 -0.75 4.39 5.02 1ofsC1 THR 149 HB 0.07 0.04 0.04 -0.04 4.32 4.43 1ofsC1 THR 149 HG23 0.03 -0.01 -0.20 -0.04 1.22 0.99 1ofsC1 LYS 150 H 0.14 0.61 0.30 -0.55 8.42 8.91 1ofsC1 LYS 150 HA 0.08 0.08 0.79 -0.75 4.32 4.52 1ofsC1 LYS 150 HB2 0.06 0.04 -0.07 -0.04 1.87 1.86 1ofsC1 LYS 150 HB3 0.09 -0.05 0.07 -0.04 1.79 1.86 1ofsC1 LYS 150 HG2 0.10 -0.02 -0.02 -0.04 1.46 1.47 1ofsC1 LYS 150 HG3 0.14 0.25 -0.14 -0.04 1.46 1.66 1ofsC1 LYS 150 HD2 0.07 -0.03 0.10 -0.04 1.69 1.79 1ofsC1 LYS 150 HD3 0.06 0.01 0.11 -0.04 1.68 1.82 1ofsC1 LYS 150 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 1ofsC1 LYS 150 HE3 0.06 -0.01 0.04 -0.04 2.99 3.03 1ofsC1 SER 151 H 0.11 0.10 0.14 -0.55 8.46 8.26 1ofsC1 SER 151 HA 0.24 0.21 0.55 -0.75 4.49 4.73 1ofsC1 SER 151 HB2 0.10 -0.03 0.11 -0.04 3.95 4.10 1ofsC1 SER 151 HB3 0.11 0.00 -0.02 -0.04 3.93 3.99 1ofsC1 TRP 152 H 0.34 0.73 0.20 -0.55 7.97 8.68 1ofsC1 TRP 152 HA 0.12 0.11 0.75 -0.75 4.62 4.84 1ofsC1 TRP 152 HB2 0.16 0.07 -0.20 -0.04 3.23 3.22 1ofsC1 TRP 152 HB3 0.17 -0.08 -0.18 -0.04 3.23 3.09 1ofsC1 TRP 152 HD1 0.19 0.04 -0.15 -0.04 7.22 7.26 1ofsC1 TRP 152 HE1 0.25 0.02 -0.21 -0.04 10.20 10.22 1ofsC1 TRP 152 HE3 0.16 -0.01 -0.30 -0.04 7.59 7.39 1ofsC1 TRP 152 HZ2 0.29 0.00 -0.15 -0.04 7.44 7.54 1ofsC1 TRP 152 HZ3 0.22 -0.02 -0.62 -0.04 7.13 6.67 1ofsC1 TRP 152 HH2 0.37 -0.01 -0.21 -0.04 7.19 7.29 1ofsC1 LYS 153 H 0.09 0.20 0.04 -0.55 8.42 8.20 1ofsC1 LYS 153 HA -0.29 0.09 0.78 -0.75 4.32 4.15 1ofsC1 LYS 153 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1ofsC1 LYS 153 HB3 -0.13 0.00 -0.02 -0.04 1.79 1.60 1ofsC1 LYS 153 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.33 1ofsC1 LYS 153 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.32 1ofsC1 LYS 153 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1ofsC1 LYS 153 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 1ofsC1 LYS 153 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1ofsC1 LYS 153 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1ofsC1 LEU 154 H -0.69 0.16 0.10 -0.55 8.37 7.40 1ofsC1 LEU 154 HA -0.63 0.04 0.34 -0.75 4.35 3.35 1ofsC1 LEU 154 HB2 -1.01 0.01 -0.02 -0.04 1.64 0.58 1ofsC1 LEU 154 HB3 -0.47 0.02 0.11 -0.04 1.64 1.27 1ofsC1 LEU 154 HG -0.19 -0.05 -0.48 -0.04 1.64 0.88 1ofsC1 LEU 154 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1ofsC1 LEU 154 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.65 1ofsC1 GLN 155 H -0.18 0.18 0.08 -0.55 8.47 8.01 1ofsC1 GLN 155 HA -0.29 0.16 0.86 -0.75 4.36 4.33 1ofsC1 GLN 155 HB2 -1.43 -0.03 0.14 -0.04 2.15 0.79 1ofsC1 GLN 155 HB3 -0.47 0.01 0.03 -0.04 2.02 1.55 1ofsC1 GLN 155 HG2 -0.34 0.01 -0.06 -0.04 2.40 1.98 1ofsC1 GLN 155 HG3 -0.63 0.11 -0.13 -0.04 2.39 1.70 1ofsC1 GLN 155 HE21 -0.06 0.52 -0.02 -0.04 6.97 7.37 1ofsC1 GLN 155 HE22 -0.11 -0.05 -0.03 -0.04 7.69 7.47 1ofsC1 ASN 156 H -0.16 0.21 0.03 -0.55 8.53 8.05 1ofsC1 ASN 156 HA -0.05 0.05 0.46 -0.75 4.76 4.46 1ofsC1 ASN 156 HB2 -0.10 0.00 0.13 -0.04 2.88 2.87 1ofsC1 ASN 156 HB3 -0.07 0.01 0.14 -0.04 2.79 2.83 1ofsC1 ASN 156 HD21 -0.00 0.27 0.05 -0.04 7.03 7.30 1ofsC1 ASN 156 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1ofsC1 GLY 157 H -0.01 0.59 0.40 -0.55 8.43 8.87 1ofsC1 GLY 157 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.74 1ofsC1 GLY 157 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 1ofsC1 GLU 158 H -0.06 0.44 -0.36 -0.55 8.60 8.08 1ofsC1 GLU 158 HA -0.01 0.10 0.74 -0.75 4.29 4.36 1ofsC1 GLU 158 HB2 -0.25 0.09 0.05 -0.04 2.09 1.94 1ofsC1 GLU 158 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 1ofsC1 GLU 158 HG2 -0.12 0.12 -0.21 -0.04 2.34 2.09 1ofsC1 GLU 158 HG3 -0.21 -0.03 -0.04 -0.04 2.34 2.02 1ofsC1 GLU 159 H 0.04 0.10 0.17 -0.55 8.60 8.36 1ofsC1 GLU 159 HA -0.06 0.18 0.59 -0.75 4.29 4.24 1ofsC1 GLU 159 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1ofsC1 GLU 159 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.89 1ofsC1 GLU 159 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.25 1ofsC1 GLU 159 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1ofsC1 ALA 160 H -0.35 0.75 0.42 -0.55 8.40 8.68 1ofsC1 ALA 160 HA -0.46 0.26 0.87 -0.75 4.34 4.26 1ofsC1 ALA 160 HB3 -0.95 -0.03 0.05 -0.04 1.41 0.44 1ofsC1 ASN 161 H -0.22 0.76 0.37 -0.55 8.53 8.90 1ofsC1 ASN 161 HA -0.12 0.10 0.84 -0.75 4.76 4.83 1ofsC1 ASN 161 HB2 -0.08 0.02 0.06 -0.04 2.88 2.85 1ofsC1 ASN 161 HB3 -0.10 -0.05 0.22 -0.04 2.79 2.81 1ofsC1 ASN 161 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1ofsC1 ASN 161 HD22 -0.04 -0.00 -0.04 -0.04 7.74 7.61 1ofsC1 VAL 162 H -0.29 0.76 0.48 -0.55 8.24 8.64 1ofsC1 VAL 162 HA -0.21 0.40 1.24 -0.75 4.13 4.80 1ofsC1 VAL 162 HB -1.36 -0.01 0.10 -0.04 2.12 0.81 1ofsC1 VAL 162 HG13 -0.20 0.00 -0.13 -0.04 0.97 0.60 1ofsC1 VAL 162 HG23 -0.16 -0.01 -0.18 -0.04 0.95 0.56 1ofsC1 VAL 163 H -0.16 0.52 0.37 -0.55 8.24 8.42 1ofsC1 VAL 163 HA -0.22 0.29 1.01 -0.75 4.13 4.46 1ofsC1 VAL 163 HB -0.09 -0.06 0.08 -0.04 2.12 2.00 1ofsC1 VAL 163 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1ofsC1 VAL 163 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 1ofsC1 ILE 164 H -0.13 0.66 0.36 -0.55 8.25 8.58 1ofsC1 ILE 164 HA -0.02 0.36 1.13 -0.75 4.18 4.90 1ofsC1 ILE 164 HB -0.11 -0.05 0.10 -0.04 1.89 1.79 1ofsC1 ILE 164 HG12 0.09 0.03 0.03 -0.04 1.49 1.60 1ofsC1 ILE 164 HG13 -0.02 -0.07 -0.43 -0.04 1.21 0.65 1ofsC1 ILE 164 HG23 0.15 0.01 -0.16 -0.04 0.93 0.88 1ofsC1 ILE 164 HD13 0.30 -0.01 -0.08 -0.04 0.88 1.06 1ofsC1 ALA 165 H -0.04 0.59 0.35 -0.55 8.40 8.76 1ofsC1 ALA 165 HA -0.13 0.25 1.17 -0.75 4.34 4.87 1ofsC1 ALA 165 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.28 1ofsC1 PHE 166 H -0.43 0.75 0.39 -0.55 8.34 8.50 1ofsC1 PHE 166 HA -0.27 0.32 1.04 -0.75 4.62 4.97 1ofsC1 PHE 166 HB2 -0.92 0.01 -0.11 -0.04 3.15 2.08 1ofsC1 PHE 166 HB3 -1.44 -0.07 0.12 -0.04 3.06 1.62 1ofsC1 PHE 166 HD2 -0.07 0.06 -0.19 -0.04 7.28 7.03 1ofsC1 PHE 166 HE2 0.03 0.07 -0.20 -0.04 7.38 7.24 1ofsC1 PHE 166 HZ 0.00 0.01 -0.09 -0.04 7.32 7.21 1ofsC1 ASN 167 H -0.69 0.64 0.20 -0.55 8.53 8.14 1ofsC1 ASN 167 HA -0.25 0.13 0.92 -0.75 4.76 4.80 1ofsC1 ASN 167 HB2 -0.21 0.09 0.06 -0.04 2.88 2.78 1ofsC1 ASN 167 HB3 -0.30 -0.06 0.23 -0.04 2.79 2.62 1ofsC1 ASN 167 HD21 -0.09 0.04 -0.00 -0.04 7.03 6.93 1ofsC1 ASN 167 HD22 -0.11 0.06 -0.00 -0.04 7.74 7.64 1ofsC1 ALA 168 H -0.13 0.24 0.13 -0.55 8.40 8.10 1ofsC1 ALA 168 HA -0.14 0.09 0.40 -0.75 4.34 3.93 1ofsC1 ALA 168 HB3 0.13 0.08 -0.14 -0.04 1.41 1.44 1ofsC1 ALA 169 H -0.12 0.02 -0.24 -0.55 8.40 7.52 1ofsC1 ALA 169 HA -0.04 0.15 0.49 -0.75 4.34 4.19 1ofsC1 ALA 169 HB3 -0.06 0.00 0.05 -0.04 1.41 1.37 1ofsC1 THR 170 H -0.19 0.09 -0.26 -0.55 8.28 7.38 1ofsC1 THR 170 HA -0.08 0.29 0.94 -0.75 4.39 4.79 1ofsC1 THR 170 HB -0.09 0.04 0.08 -0.04 4.32 4.31 1ofsC1 THR 170 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 1ofsC1 ASN 171 H -0.27 0.23 0.04 -0.55 8.53 7.98 1ofsC1 ASN 171 HA -0.23 0.02 0.25 -0.75 4.76 4.04 1ofsC1 ASN 171 HB2 -0.02 0.17 -0.24 -0.04 2.88 2.75 1ofsC1 ASN 171 HB3 0.07 -0.04 0.23 -0.04 2.79 3.00 1ofsC1 ASN 171 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1ofsC1 ASN 171 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 1ofsC1 VAL 172 H -0.38 0.06 -0.20 -0.55 8.24 7.18 1ofsC1 VAL 172 HA -0.07 0.22 0.84 -0.75 4.13 4.38 1ofsC1 VAL 172 HB -0.17 -0.12 0.05 -0.04 2.12 1.85 1ofsC1 VAL 172 HG13 -0.07 -0.00 -0.28 -0.04 0.97 0.58 1ofsC1 VAL 172 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 1ofsC1 LEU 173 H 0.04 0.24 0.17 -0.55 8.37 8.27 1ofsC1 LEU 173 HA 0.08 0.28 0.97 -0.75 4.35 4.93 1ofsC1 LEU 173 HB2 0.30 -0.00 -0.00 -0.04 1.64 1.90 1ofsC1 LEU 173 HB3 0.12 -0.03 0.14 -0.04 1.64 1.83 1ofsC1 LEU 173 HG 0.12 0.03 -0.23 -0.04 1.64 1.52 1ofsC1 LEU 173 HD13 0.24 0.04 -0.16 -0.04 0.93 1.01 1ofsC1 LEU 173 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 1ofsC1 THR 174 H -0.02 0.68 0.36 -0.55 8.28 8.74 1ofsC1 THR 174 HA -0.00 0.18 0.97 -0.75 4.39 4.78 1ofsC1 THR 174 HB -0.03 0.00 -0.01 -0.04 4.32 4.25 1ofsC1 THR 174 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.93 1ofsC1 VAL 175 H 0.00 0.25 0.20 -0.55 8.24 8.14 1ofsC1 VAL 175 HA 0.01 0.30 1.13 -0.75 4.13 4.82 1ofsC1 VAL 175 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 1ofsC1 VAL 175 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 1ofsC1 VAL 175 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 1ofsC1 SER 176 H -0.02 0.57 0.38 -0.55 8.46 8.84 1ofsC1 SER 176 HA -0.00 0.14 0.80 -0.75 4.49 4.67 1ofsC1 SER 176 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 1ofsC1 SER 176 HB3 -0.03 -0.01 -0.11 -0.04 3.93 3.74 1ofsC1 LEU 177 H -0.01 0.28 0.17 -0.55 8.37 8.26 1ofsC1 LEU 177 HA -0.12 0.35 0.85 -0.75 4.35 4.68 1ofsC1 LEU 177 HB2 0.03 -0.02 -0.15 -0.04 1.64 1.46 1ofsC1 LEU 177 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.54 1ofsC1 LEU 177 HG -0.29 0.02 -0.12 -0.04 1.64 1.21 1ofsC1 LEU 177 HD13 -0.40 -0.01 -0.14 -0.04 0.93 0.33 1ofsC1 LEU 177 HD23 -0.43 0.00 -0.40 -0.04 0.89 0.02 1ofsC1 THR 178 H -0.17 0.52 0.30 -0.55 8.28 8.38 1ofsC1 THR 178 HA -0.04 0.18 0.93 -0.75 4.39 4.70 1ofsC1 THR 178 HB -0.01 0.09 0.07 -0.04 4.32 4.43 1ofsC1 THR 178 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.94 1ofsC1 TYR 179 H 0.10 0.27 0.20 -0.55 8.29 8.31 1ofsC1 TYR 179 HA -0.01 0.31 0.92 -0.75 4.56 5.01 1ofsC1 TYR 179 HB2 0.04 0.08 0.09 -0.04 3.06 3.22 1ofsC1 TYR 179 HB3 0.01 -0.06 0.02 -0.04 2.98 2.91 1ofsC1 TYR 179 HD2 0.05 0.09 -0.11 -0.04 7.15 7.14 1ofsC1 TYR 179 HE2 0.15 0.15 -0.13 -0.04 6.85 6.98 1ofsC1 PRO 180 HA 0.04 0.06 0.44 -0.51 4.44 4.47 1ofsC1 PRO 180 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1ofsC1 PRO 180 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1ofsC1 PRO 180 HG2 0.04 -0.01 0.12 -0.04 2.03 2.14 1ofsC1 PRO 180 HG3 0.04 0.02 0.13 -0.04 2.03 2.18 1ofsC1 PRO 180 HD2 0.20 0.05 0.25 -0.04 3.68 4.14 1ofsC1 PRO 180 HD3 0.11 0.35 0.30 -0.04 3.65 4.37 1ofsC1 ASN 181 H 0.07 0.03 -0.31 -0.55 8.53 7.77 1ofsC1 ASN 181 HA 0.02 0.16 0.70 -0.75 4.76 4.90 1ofsC1 ASN 181 HB2 -0.03 -0.07 0.03 -0.04 2.88 2.77 1ofsC1 ASN 181 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 1ofsC1 ASN 181 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1ofsC1 ASN 181 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64