============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 21 0.840 36.390 51.448 18.346 -99.200 -91.000 PHE 25 1.000 38.805 52.897 9.672 -99.200 -91.000 TYR 59 0.840 45.713 57.120 21.776 -99.200 -91.000 HIS 60 0.900 41.624 54.147 21.074 -99.200 -91.000 PHE 78 1.000 34.787 46.544 35.915 -99.200 -91.000 TYR 81 0.840 30.703 53.605 34.752 -99.200 -91.000 PHE 89 1.000 31.560 66.724 37.283 -99.200 -91.000 HIS 100 0.900 30.890 67.153 20.721 -99.200 -91.000 TRP 108 1.040 23.544 49.690 39.561 -99.200 -91.000 TRP6 108 1.020 22.292 48.147 38.281 -99.200 -91.000 PHE 114 1.000 27.348 64.798 41.380 -99.200 -91.000 HIS 124 0.900 25.367 49.621 26.942 -99.200 -91.000 PHE 133 1.000 34.718 38.126 33.089 -99.200 -91.000 HIS 146 0.900 19.974 55.045 33.840 -99.200 -91.000 HIS 190 0.900 37.044 47.815 14.134 -99.200 -91.000 PHE 195 1.000 36.346 41.654 14.888 -99.200 -91.000 PHE 202 1.000 24.046 41.814 18.211 -99.200 -91.000 PHE 206 1.000 24.486 47.764 6.739 -99.200 -91.000 HIS 209 0.900 27.275 48.619 -0.123 -99.200 -91.000 TYR 219 0.840 24.685 51.628 10.569 -99.200 -91.000 PHE 228 1.000 21.046 46.730 10.841 -99.200 -91.000 HIS 233 0.900 19.908 42.038 10.248 -99.200 -91.000 PHE 235 1.000 19.040 38.383 19.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o68A1 LEU 1 HA 0.02 0.08 0.36 -0.75 4.35 4.05 1o68A1 LEU 1 HB2 0.01 -0.14 0.03 -0.04 1.64 1.50 1o68A1 LEU 1 HB3 0.04 0.13 -0.06 -0.04 1.64 1.70 1o68A1 LEU 1 HG 0.02 0.00 0.02 -0.04 1.64 1.65 1o68A1 LEU 1 HD13 0.03 0.01 0.10 -0.04 0.93 1.03 1o68A1 LEU 1 HD23 0.01 -0.05 0.03 -0.04 0.89 0.84 1o68A1 ILE 2 H 0.02 0.76 0.30 -0.55 8.25 8.78 1o68A1 ILE 2 HA 0.01 -0.04 0.75 -0.75 4.18 4.14 1o68A1 ILE 2 HB 0.00 0.08 0.29 -0.04 1.89 2.22 1o68A1 ILE 2 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 1o68A1 ILE 2 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 1o68A1 ILE 2 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1o68A1 ILE 2 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1o68A1 THR 3 H 0.01 0.04 0.26 -0.55 8.28 8.04 1o68A1 THR 3 HA 0.04 0.39 0.93 -0.75 4.39 4.99 1o68A1 THR 3 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 1o68A1 THR 3 HG23 0.01 0.08 -0.12 -0.04 1.22 1.15 1o68A1 VAL 4 H 0.01 0.24 0.16 -0.55 8.24 8.10 1o68A1 VAL 4 HA 0.01 0.17 0.40 -0.75 4.13 3.95 1o68A1 VAL 4 HB 0.00 -0.08 0.13 -0.04 2.12 2.14 1o68A1 VAL 4 HG13 0.00 0.03 -0.06 -0.04 0.97 0.89 1o68A1 VAL 4 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1o68A1 ASN 5 H 0.00 0.08 -0.10 -0.55 8.53 7.96 1o68A1 ASN 5 HA -0.00 0.11 0.46 -0.75 4.76 4.57 1o68A1 ASN 5 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 1o68A1 ASN 5 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 1o68A1 ASN 5 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 1o68A1 ASN 5 HD22 -0.00 0.03 0.07 -0.04 7.74 7.80 1o68A1 THR 6 H 0.00 0.03 -0.30 -0.55 8.28 7.47 1o68A1 THR 6 HA -0.00 -0.01 0.38 -0.75 4.39 4.00 1o68A1 THR 6 HB 0.00 0.25 0.24 -0.04 4.32 4.77 1o68A1 THR 6 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1o68A1 LEU 7 H -0.00 0.33 -0.20 -0.55 8.37 7.95 1o68A1 LEU 7 HA -0.01 0.03 0.25 -0.75 4.35 3.87 1o68A1 LEU 7 HB2 -0.00 0.12 0.13 -0.04 1.64 1.85 1o68A1 LEU 7 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1o68A1 LEU 7 HG 0.00 0.13 -0.01 -0.04 1.64 1.72 1o68A1 LEU 7 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1o68A1 LEU 7 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1o68A1 GLN 8 H -0.00 0.33 -0.14 -0.55 8.47 8.11 1o68A1 GLN 8 HA -0.00 0.08 0.55 -0.75 4.36 4.23 1o68A1 GLN 8 HB2 -0.00 -0.02 0.20 -0.04 2.15 2.29 1o68A1 GLN 8 HB3 -0.00 -0.09 0.05 -0.04 2.02 1.94 1o68A1 GLN 8 HG2 -0.00 0.05 0.10 -0.04 2.40 2.50 1o68A1 GLN 8 HG3 -0.00 0.26 0.13 -0.04 2.39 2.74 1o68A1 GLN 8 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.82 1o68A1 GLN 8 HE22 0.00 0.11 0.02 -0.04 7.69 7.78 1o68A1 LYS 9 H -0.00 0.60 -0.06 -0.55 8.42 8.40 1o68A1 LYS 9 HA -0.00 -0.06 0.36 -0.75 4.32 3.87 1o68A1 LYS 9 HB2 -0.00 0.24 0.20 -0.04 1.87 2.26 1o68A1 LYS 9 HB3 -0.00 -0.11 0.14 -0.04 1.79 1.78 1o68A1 LYS 9 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 1o68A1 LYS 9 HG3 -0.00 0.13 0.04 -0.04 1.46 1.58 1o68A1 LYS 9 HD2 -0.00 0.05 0.02 -0.04 1.69 1.71 1o68A1 LYS 9 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1o68A1 LYS 9 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1o68A1 LYS 9 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1o68A1 LYS 11 HA -0.01 -0.06 0.35 -0.75 4.32 3.85 1o68A1 LYS 11 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 1o68A1 LYS 11 HB3 -0.00 0.10 0.14 -0.04 1.79 1.98 1o68A1 LYS 11 HG2 -0.00 -0.04 -0.40 -0.04 1.46 0.98 1o68A1 LYS 11 HG3 -0.00 -0.09 -0.02 -0.04 1.46 1.30 1o68A1 LYS 11 HD2 -0.00 -0.12 -0.41 -0.04 1.69 1.12 1o68A1 LYS 11 HD3 -0.00 0.04 -0.12 -0.04 1.68 1.56 1o68A1 LYS 11 HE2 -0.00 0.11 -0.25 -0.04 2.99 2.81 1o68A1 LYS 11 HE3 -0.00 -0.12 -0.10 -0.04 2.99 2.72 1o68A1 ALA 12 H -0.00 0.63 -0.68 -0.55 8.40 7.80 1o68A1 ALA 12 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 1o68A1 ALA 12 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.49 1o68A1 ALA 13 H -0.00 0.67 0.31 -0.55 8.40 8.82 1o68A1 ALA 13 HA -0.00 0.03 0.56 -0.75 4.34 4.17 1o68A1 ALA 13 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.40 1o68A1 GLY 14 H -0.01 0.33 -0.36 -0.55 8.43 7.84 1o68A1 GLY 14 HA2 -0.01 0.09 0.24 -0.51 4.01 3.82 1o68A1 GLY 14 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1o68A1 GLU 15 H -0.01 0.04 -0.35 -0.55 8.60 7.74 1o68A1 GLU 15 HA -0.01 0.07 0.63 -0.75 4.29 4.22 1o68A1 GLU 15 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.92 1o68A1 GLU 15 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.95 1o68A1 GLU 15 HG2 -0.02 0.19 -0.23 -0.04 2.34 2.24 1o68A1 GLU 15 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1o68A1 LYS 16 H -0.02 0.12 0.18 -0.55 8.42 8.15 1o68A1 LYS 16 HA -0.02 0.33 0.37 -0.75 4.32 4.25 1o68A1 LYS 16 HB2 -0.04 -0.10 -0.14 -0.04 1.87 1.55 1o68A1 LYS 16 HB3 -0.03 -0.08 -0.11 -0.04 1.79 1.54 1o68A1 LYS 16 HG2 -0.02 -0.01 0.14 -0.04 1.46 1.52 1o68A1 LYS 16 HG3 -0.02 0.07 0.08 -0.04 1.46 1.56 1o68A1 LYS 16 HD2 -0.01 0.01 -0.15 -0.04 1.69 1.50 1o68A1 LYS 16 HD3 -0.01 -0.02 -0.22 -0.04 1.68 1.39 1o68A1 LYS 16 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1o68A1 LYS 16 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1o68A1 ILE 17 H -0.02 0.51 0.56 -0.55 8.25 8.75 1o68A1 ILE 17 HA -0.03 0.09 0.70 -0.75 4.18 4.19 1o68A1 ILE 17 HB -0.01 -0.11 0.14 -0.04 1.89 1.87 1o68A1 ILE 17 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.40 1o68A1 ILE 17 HG13 -0.02 0.20 0.11 -0.04 1.21 1.46 1o68A1 ILE 17 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1o68A1 ILE 17 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 1o68A1 ALA 18 H -0.04 0.20 0.19 -0.55 8.40 8.20 1o68A1 ALA 18 HA -0.06 0.23 0.78 -0.75 4.34 4.53 1o68A1 ALA 18 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 1o68A1 LEU 20 HA -0.10 -0.14 0.42 -0.75 4.35 3.78 1o68A1 LEU 20 HB2 -0.07 0.01 -0.01 -0.04 1.64 1.53 1o68A1 LEU 20 HB3 -0.15 0.13 -0.06 -0.04 1.64 1.52 1o68A1 LEU 20 HG -0.14 -0.02 -0.02 -0.04 1.64 1.42 1o68A1 LEU 20 HD13 -0.23 0.00 -0.05 -0.04 0.93 0.61 1o68A1 LEU 20 HD23 -0.60 -0.05 0.06 -0.04 0.89 0.27 1o68A1 THR 21 H -0.11 0.21 0.32 -0.55 8.28 8.16 1o68A1 THR 21 HA -0.17 0.23 0.70 -0.75 4.39 4.39 1o68A1 THR 21 HB -0.33 -0.02 0.21 -0.04 4.32 4.14 1o68A1 THR 21 HG23 0.02 0.00 0.01 -0.04 1.22 1.22 1o68A1 ALA 22 H -0.53 0.56 0.19 -0.55 8.40 8.07 1o68A1 ALA 22 HA -0.37 -0.02 0.53 -0.75 4.34 3.73 1o68A1 ALA 22 HB3 -0.13 0.06 -0.16 -0.04 1.41 1.15 1o68A1 TYR 23 H -0.08 0.07 0.12 -0.55 8.29 7.85 1o68A1 TYR 23 HA 0.05 0.27 0.80 -0.75 4.56 4.93 1o68A1 TYR 23 HB2 0.03 0.00 -0.02 -0.04 3.06 3.04 1o68A1 TYR 23 HB3 -0.27 0.01 0.16 -0.04 2.98 2.84 1o68A1 TYR 23 HD2 -0.01 0.06 -0.05 -0.04 7.15 7.11 1o68A1 TYR 23 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 1o68A1 GLU 24 H 0.13 0.15 0.12 -0.55 8.60 8.46 1o68A1 GLU 24 HA 0.12 0.25 0.79 -0.75 4.29 4.70 1o68A1 GLU 24 HB2 0.34 -0.11 -0.03 -0.04 2.09 2.24 1o68A1 GLU 24 HB3 0.15 -0.07 0.02 -0.04 1.99 2.04 1o68A1 GLU 24 HG2 0.24 0.14 -0.04 -0.04 2.34 2.63 1o68A1 GLU 24 HG3 0.32 -0.05 -0.35 -0.04 2.34 2.22 1o68A1 SER 25 H 0.02 0.16 0.07 -0.55 8.46 8.17 1o68A1 SER 25 HA -0.00 0.21 0.05 -0.75 4.49 3.99 1o68A1 SER 25 HB2 -0.02 0.10 -0.11 -0.04 3.95 3.87 1o68A1 SER 25 HB3 -0.02 0.22 0.09 -0.04 3.93 4.17 1o68A1 SER 26 H -0.03 0.03 -0.05 -0.55 8.46 7.86 1o68A1 SER 26 HA -0.10 0.16 0.55 -0.75 4.49 4.35 1o68A1 SER 26 HB2 -0.30 0.03 -0.01 -0.04 3.95 3.64 1o68A1 SER 26 HB3 -0.14 0.00 0.10 -0.04 3.93 3.85 1o68A1 PHE 27 H -0.05 0.03 -0.14 -0.55 8.34 7.63 1o68A1 PHE 27 HA -0.05 0.03 0.42 -0.75 4.62 4.27 1o68A1 PHE 27 HB2 -0.03 -0.07 0.05 -0.04 3.15 3.06 1o68A1 PHE 27 HB3 -0.07 0.13 -0.05 -0.04 3.06 3.03 1o68A1 PHE 27 HD2 -0.03 -0.01 0.00 -0.04 7.28 7.20 1o68A1 PHE 27 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.27 1o68A1 PHE 27 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 1o68A1 ALA 28 H 0.07 0.38 -0.19 -0.55 8.40 8.11 1o68A1 ALA 28 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1o68A1 ALA 28 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 1o68A1 ALA 29 H -0.02 0.38 -0.18 -0.55 8.40 8.04 1o68A1 ALA 29 HA -0.02 0.20 0.45 -0.75 4.34 4.21 1o68A1 ALA 29 HB3 -0.04 -0.02 0.18 -0.04 1.41 1.49 1o68A1 LEU 30 H -0.03 0.33 -0.24 -0.55 8.37 7.88 1o68A1 LEU 30 HA -0.03 -0.04 0.21 -0.75 4.35 3.74 1o68A1 LEU 30 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.61 1o68A1 LEU 30 HB3 0.02 0.21 0.17 -0.04 1.64 2.00 1o68A1 LEU 30 HG -0.02 -0.06 0.06 -0.04 1.64 1.58 1o68A1 LEU 30 HD13 -0.02 -0.07 -0.03 -0.04 0.93 0.77 1o68A1 LEU 30 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 1o68A1 ASP 32 HA -0.03 0.09 0.36 -0.75 4.63 4.29 1o68A1 ASP 32 HB2 -0.03 0.22 0.20 -0.04 2.71 3.06 1o68A1 ASP 32 HB3 -0.02 0.10 0.17 -0.04 2.70 2.90 1o68A1 ASP 33 H -0.02 0.74 -0.59 -0.55 8.40 7.98 1o68A1 ASP 33 HA -0.02 -0.03 0.41 -0.75 4.63 4.24 1o68A1 ASP 33 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.72 1o68A1 ASP 33 HB3 -0.02 0.12 0.18 -0.04 2.70 2.94 1o68A1 ALA 34 H -0.02 0.45 0.31 -0.55 8.40 8.59 1o68A1 ALA 34 HA -0.03 0.06 0.49 -0.75 4.34 4.12 1o68A1 ALA 34 HB3 -0.03 -0.04 0.05 -0.04 1.41 1.35 1o68A1 GLY 35 H -0.02 0.49 -0.42 -0.55 8.43 7.93 1o68A1 GLY 35 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 1o68A1 GLY 35 HA3 -0.03 0.05 0.56 -0.51 4.01 4.07 1o68A1 VAL 36 H -0.02 0.03 -0.23 -0.55 8.24 7.47 1o68A1 VAL 36 HA -0.00 0.01 0.57 -0.75 4.13 3.95 1o68A1 VAL 36 HB -0.02 0.05 0.02 -0.04 2.12 2.13 1o68A1 VAL 36 HG13 -0.00 0.00 -0.26 -0.04 0.97 0.67 1o68A1 VAL 36 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.73 1o68A1 GLU 37 H -0.01 0.39 0.22 -0.55 8.60 8.65 1o68A1 GLU 37 HA -0.02 0.11 0.52 -0.75 4.29 4.15 1o68A1 GLU 37 HB2 -0.02 0.02 0.19 -0.04 2.09 2.23 1o68A1 GLU 37 HB3 -0.02 -0.03 0.09 -0.04 1.99 2.00 1o68A1 GLU 37 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1o68A1 GLU 37 HG3 -0.02 0.14 -0.15 -0.04 2.34 2.26 1o68A1 LEU 39 HA -0.07 0.17 0.29 -0.75 4.35 3.99 1o68A1 LEU 39 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.47 1o68A1 LEU 39 HB3 -0.09 -0.10 -0.14 -0.04 1.64 1.27 1o68A1 LEU 39 HG -0.06 -0.01 -0.17 -0.04 1.64 1.36 1o68A1 LEU 39 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 1o68A1 LEU 39 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 1o68A1 LEU 40 H -0.09 0.66 0.13 -0.55 8.37 8.52 1o68A1 LEU 40 HA -0.05 0.34 0.93 -0.75 4.35 4.83 1o68A1 LEU 40 HB2 -0.04 0.10 -0.15 -0.04 1.64 1.51 1o68A1 LEU 40 HB3 -0.05 -0.09 -0.06 -0.04 1.64 1.40 1o68A1 LEU 40 HG 0.01 -0.20 -0.37 -0.04 1.64 1.03 1o68A1 LEU 40 HD13 -0.01 0.08 -0.27 -0.04 0.93 0.69 1o68A1 LEU 40 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 1o68A1 VAL 41 H -0.03 0.83 0.23 -0.55 8.24 8.73 1o68A1 VAL 41 HA -0.03 0.26 0.83 -0.75 4.13 4.44 1o68A1 VAL 41 HB 0.04 -0.08 0.24 -0.04 2.12 2.28 1o68A1 VAL 41 HG13 0.13 -0.03 -0.13 -0.04 0.97 0.91 1o68A1 VAL 41 HG23 -0.02 0.07 -0.09 -0.04 0.95 0.87 1o68A1 GLY 42 H 0.15 0.24 0.01 -0.55 8.43 8.28 1o68A1 GLY 42 HA2 0.08 0.16 0.75 -0.51 4.01 4.50 1o68A1 GLY 42 HA3 0.13 -0.02 0.22 -0.51 4.01 3.83 1o68A1 ASP 43 H 0.08 0.21 0.10 -0.55 8.40 8.25 1o68A1 ASP 43 HA 0.04 0.17 0.32 -0.75 4.63 4.41 1o68A1 ASP 43 HB2 0.07 0.04 0.17 -0.04 2.71 2.95 1o68A1 ASP 43 HB3 0.09 0.13 -0.00 -0.04 2.70 2.87 1o68A1 SER 44 H 0.08 0.05 -0.48 -0.55 8.46 7.57 1o68A1 SER 44 HA 0.00 0.02 0.27 -0.75 4.49 4.03 1o68A1 SER 44 HB2 0.05 0.06 0.02 -0.04 3.95 4.03 1o68A1 SER 44 HB3 0.08 -0.02 0.01 -0.04 3.93 3.97 1o68A1 LEU 45 H -0.13 0.46 -0.52 -0.55 8.37 7.64 1o68A1 LEU 45 HA -0.76 0.02 0.40 -0.75 4.35 3.26 1o68A1 LEU 45 HB2 -0.70 -0.06 0.10 -0.04 1.64 0.94 1o68A1 LEU 45 HB3 -0.84 0.07 0.08 -0.04 1.64 0.91 1o68A1 LEU 45 HG -0.11 -0.05 0.02 -0.04 1.64 1.45 1o68A1 LEU 45 HD13 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1o68A1 LEU 45 HD23 -0.15 0.05 -0.06 -0.04 0.89 0.69 1o68A1 GLY 46 H -0.09 0.68 -0.30 -0.55 8.43 8.18 1o68A1 GLY 46 HA2 -0.04 -0.00 0.19 -0.51 4.01 3.65 1o68A1 GLY 46 HA3 -0.03 0.07 0.21 -0.51 4.01 3.75 1o68A1 ALA 48 HA 0.10 -0.02 0.22 -0.75 4.34 3.88 1o68A1 ALA 48 HB3 -0.49 -0.03 -0.05 -0.04 1.41 0.79 1o68A1 VAL 49 H -0.30 0.40 0.02 -0.55 8.24 7.81 1o68A1 VAL 49 HA -0.08 0.16 0.93 -0.75 4.13 4.40 1o68A1 VAL 49 HB -0.30 0.11 0.18 -0.04 2.12 2.07 1o68A1 VAL 49 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 1o68A1 VAL 49 HG23 -0.42 -0.02 -0.05 -0.04 0.95 0.42 1o68A1 GLN 50 H -0.09 0.58 0.09 -0.55 8.47 8.51 1o68A1 GLN 50 HA 0.01 0.10 0.66 -0.75 4.36 4.38 1o68A1 GLN 50 HB2 -0.02 0.14 0.15 -0.04 2.15 2.38 1o68A1 GLN 50 HB3 0.01 -0.06 0.07 -0.04 2.02 1.99 1o68A1 GLN 50 HG2 0.05 -0.00 -0.04 -0.04 2.40 2.37 1o68A1 GLN 50 HG3 -0.02 0.06 -0.08 -0.04 2.39 2.31 1o68A1 GLN 50 HE21 0.07 -0.09 -0.00 -0.04 6.97 6.91 1o68A1 GLN 50 HE22 0.12 0.04 -0.04 -0.04 7.69 7.76 1o68A1 GLY 51 H -0.03 0.13 0.01 -0.55 8.43 8.00 1o68A1 GLY 51 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1o68A1 GLY 51 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1o68A1 ARG 52 H -0.02 0.63 -0.06 -0.55 8.46 8.46 1o68A1 ARG 52 HA 0.00 0.08 0.49 -0.75 4.34 4.16 1o68A1 ARG 52 HB2 -0.01 0.13 0.04 -0.04 1.90 2.03 1o68A1 ARG 52 HB3 0.01 -0.25 0.15 -0.04 1.80 1.68 1o68A1 ARG 52 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1o68A1 ARG 52 HG3 0.00 0.08 -0.12 -0.04 1.67 1.60 1o68A1 ARG 52 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1o68A1 ARG 52 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.11 1o68A1 LYS 53 H 0.01 0.07 0.16 -0.55 8.42 8.10 1o68A1 LYS 53 HA -0.03 0.23 0.49 -0.75 4.32 4.26 1o68A1 LYS 53 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 1o68A1 LYS 53 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1o68A1 SER 54 H 0.01 0.19 -0.05 -0.55 8.46 8.06 1o68A1 SER 54 HA -0.04 0.21 0.50 -0.75 4.49 4.39 1o68A1 SER 54 HB2 -0.06 0.01 0.15 -0.04 3.95 4.01 1o68A1 SER 54 HB3 0.03 0.11 -0.22 -0.04 3.93 3.80 1o68A1 THR 55 H -0.02 0.20 0.08 -0.55 8.28 7.98 1o68A1 THR 55 HA 0.01 0.18 0.66 -0.75 4.39 4.49 1o68A1 THR 55 HB 0.04 0.01 0.05 -0.04 4.32 4.37 1o68A1 THR 55 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1o68A1 LEU 56 H 0.00 0.03 -0.21 -0.55 8.37 7.65 1o68A1 LEU 56 HA 0.02 0.05 0.35 -0.75 4.35 4.00 1o68A1 LEU 56 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 1o68A1 LEU 56 HB3 -0.22 0.04 -0.00 -0.04 1.64 1.42 1o68A1 LEU 56 HG -0.88 -0.02 0.11 -0.04 1.64 0.81 1o68A1 LEU 56 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 1o68A1 LEU 56 HD23 -0.67 0.03 0.05 -0.04 0.89 0.26 1o68A1 PRO 57 HA 0.08 0.11 0.41 -0.51 4.44 4.53 1o68A1 PRO 57 HB2 0.04 0.05 -0.04 -0.04 2.28 2.28 1o68A1 PRO 57 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1o68A1 PRO 57 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1o68A1 PRO 57 HG3 0.03 0.01 -0.02 -0.04 2.03 2.01 1o68A1 PRO 57 HD2 0.03 0.28 -0.21 -0.04 3.68 3.74 1o68A1 PRO 57 HD3 0.03 -0.14 -0.05 -0.04 3.65 3.45 1o68A1 VAL 58 H 0.08 0.27 -0.49 -0.55 8.24 7.55 1o68A1 VAL 58 HA 0.07 -0.03 0.51 -0.75 4.13 3.92 1o68A1 VAL 58 HB 0.09 0.04 0.17 -0.04 2.12 2.38 1o68A1 VAL 58 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 1o68A1 VAL 58 HG23 0.03 -0.01 0.07 -0.04 0.95 1.00 1o68A1 SER 59 H 0.08 0.04 0.21 -0.55 8.46 8.24 1o68A1 SER 59 HA 0.08 0.27 0.70 -0.75 4.49 4.78 1o68A1 SER 59 HB2 0.05 -0.09 0.13 -0.04 3.95 4.00 1o68A1 SER 59 HB3 0.05 0.13 0.09 -0.04 3.93 4.17 1o68A1 LEU 60 H 0.06 0.14 0.17 -0.55 8.37 8.19 1o68A1 LEU 60 HA 0.07 0.19 0.40 -0.75 4.35 4.25 1o68A1 LEU 60 HB2 0.06 -0.00 0.14 -0.04 1.64 1.79 1o68A1 LEU 60 HB3 0.05 -0.08 0.15 -0.04 1.64 1.71 1o68A1 LEU 60 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1o68A1 LEU 60 HD13 0.05 0.04 0.09 -0.04 0.93 1.07 1o68A1 LEU 60 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1o68A1 ARG 61 H 0.05 -0.02 -0.06 -0.55 8.46 7.87 1o68A1 ARG 61 HA 0.06 0.14 0.44 -0.75 4.34 4.22 1o68A1 ARG 61 HB2 0.03 0.00 0.08 -0.04 1.90 1.97 1o68A1 ARG 61 HB3 0.04 -0.10 0.03 -0.04 1.80 1.72 1o68A1 ARG 61 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.35 1o68A1 ARG 61 HG3 0.03 0.05 -0.04 -0.04 1.67 1.68 1o68A1 ARG 61 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1o68A1 ARG 61 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1o68A1 ASP 62 H 0.09 -0.01 -0.40 -0.55 8.40 7.53 1o68A1 ASP 62 HA 0.16 0.03 0.31 -0.75 4.63 4.38 1o68A1 ASP 62 HB2 0.13 0.21 0.11 -0.04 2.71 3.12 1o68A1 ASP 62 HB3 0.24 -0.00 0.09 -0.04 2.70 2.98 1o68A1 CYS 64 HA 0.06 0.00 0.30 -0.75 4.58 4.18 1o68A1 CYS 64 HB2 0.07 -0.01 0.08 -0.04 2.97 3.07 1o68A1 CYS 64 HB3 0.05 -0.02 -0.05 -0.04 2.97 2.92 1o68A1 TYR 65 H 0.18 0.55 -0.86 -0.55 8.29 7.62 1o68A1 TYR 65 HA -0.03 0.01 0.45 -0.75 4.56 4.24 1o68A1 TYR 65 HB2 -0.04 -0.02 0.10 -0.04 3.06 3.06 1o68A1 TYR 65 HB3 -0.07 0.10 0.21 -0.04 2.98 3.17 1o68A1 TYR 65 HD2 -0.36 0.03 0.01 -0.04 7.15 6.78 1o68A1 TYR 65 HE2 -0.19 -0.02 -0.01 -0.04 6.85 6.59 1o68A1 HIS 66 H 0.16 0.68 0.30 -0.55 8.41 9.00 1o68A1 HIS 66 HA -0.23 0.02 0.60 -0.75 4.63 4.27 1o68A1 HIS 66 HB2 0.10 0.07 0.07 -0.04 3.26 3.46 1o68A1 HIS 66 HB3 0.11 -0.04 0.07 -0.04 3.20 3.30 1o68A1 HIS 66 HD2 0.18 0.12 0.11 -0.04 6.97 7.34 1o68A1 HIS 66 HE1 0.17 -0.04 0.03 -0.04 7.75 7.86 1o68A1 THR 67 H 0.08 0.18 -0.34 -0.55 8.28 7.66 1o68A1 THR 67 HA 0.02 0.02 0.39 -0.75 4.39 4.06 1o68A1 THR 67 HB 0.03 0.13 0.05 -0.04 4.32 4.49 1o68A1 THR 67 HG23 0.01 0.09 -0.32 -0.04 1.22 0.96 1o68A1 GLU 68 H -0.04 0.53 -0.11 -0.55 8.60 8.44 1o68A1 GLU 68 HA -0.02 0.32 0.63 -0.75 4.29 4.46 1o68A1 GLU 68 HB2 -0.09 0.03 0.21 -0.04 2.09 2.20 1o68A1 GLU 68 HB3 -0.03 -0.13 0.05 -0.04 1.99 1.83 1o68A1 GLU 68 HG2 0.00 0.10 0.17 -0.04 2.34 2.58 1o68A1 GLU 68 HG3 0.01 0.28 0.20 -0.04 2.34 2.78 1o68A1 CYS 69 H -0.22 0.46 -0.17 -0.55 8.50 8.02 1o68A1 CYS 69 HA -0.11 -0.01 0.42 -0.75 4.58 4.12 1o68A1 CYS 69 HB2 -0.15 0.21 0.14 -0.04 2.97 3.14 1o68A1 CYS 69 HB3 -0.09 -0.31 0.06 -0.04 2.97 2.59 1o68A1 VAL 70 H -0.03 0.64 -0.22 -0.55 8.24 8.08 1o68A1 VAL 70 HA -0.01 -0.13 0.04 -0.75 4.13 3.27 1o68A1 VAL 70 HB -0.01 0.17 0.07 -0.04 2.12 2.31 1o68A1 VAL 70 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.71 1o68A1 VAL 70 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 1o68A1 ALA 71 H -0.03 0.54 -0.34 -0.55 8.40 8.02 1o68A1 ALA 71 HA -0.03 0.05 0.09 -0.75 4.34 3.71 1o68A1 ALA 71 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1o68A1 ARG 72 H -0.03 0.34 -0.31 -0.55 8.46 7.91 1o68A1 ARG 72 HA -0.01 0.07 0.57 -0.75 4.34 4.21 1o68A1 ARG 72 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1o68A1 ARG 72 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.69 1o68A1 ARG 72 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1o68A1 ARG 72 HG3 -0.03 0.25 0.09 -0.04 1.67 1.94 1o68A1 ARG 72 HD2 -0.02 -0.10 0.02 -0.04 3.22 3.09 1o68A1 ARG 72 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1o68A1 GLY 73 H -0.02 0.39 -0.20 -0.55 8.43 8.05 1o68A1 GLY 73 HA2 -0.02 0.03 0.87 -0.51 4.01 4.38 1o68A1 GLY 73 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 1o68A1 ALA 74 H -0.03 0.46 0.00 -0.55 8.40 8.29 1o68A1 ALA 74 HA -0.03 0.02 0.35 -0.75 4.34 3.92 1o68A1 ALA 74 HB3 -0.06 0.02 -0.15 -0.04 1.41 1.18 1o68A1 LYS 75 H -0.03 -0.04 0.11 -0.55 8.42 7.91 1o68A1 LYS 75 HA -0.00 0.26 0.96 -0.75 4.32 4.78 1o68A1 ASN 76 H -0.01 0.04 0.18 -0.55 8.53 8.19 1o68A1 ASN 76 HA 0.01 0.21 0.81 -0.75 4.76 5.03 1o68A1 ASN 76 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 1o68A1 ASN 76 HB3 -0.00 0.04 0.05 -0.04 2.79 2.84 1o68A1 ASN 76 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 1o68A1 ASN 76 HD22 -0.01 0.07 0.00 -0.04 7.74 7.76 1o68A1 ALA 77 H -0.03 -0.14 0.02 -0.55 8.40 7.70 1o68A1 ALA 77 HA -0.03 0.20 0.44 -0.75 4.34 4.20 1o68A1 ALA 77 HB3 -0.05 0.05 -0.09 -0.04 1.41 1.29 1o68A1 ILE 79 HA -0.13 0.10 0.25 -0.75 4.18 3.65 1o68A1 ILE 79 HB -0.28 0.05 0.13 -0.04 1.89 1.75 1o68A1 ILE 79 HG12 -0.12 -0.11 -0.20 -0.04 1.49 1.02 1o68A1 ILE 79 HG13 -0.26 0.12 -0.41 -0.04 1.21 0.62 1o68A1 ILE 79 HG23 -0.05 -0.05 -0.30 -0.04 0.93 0.48 1o68A1 ILE 79 HD13 -0.12 0.01 -0.13 -0.04 0.88 0.60 1o68A1 VAL 80 H -0.06 0.86 0.29 -0.55 8.24 8.78 1o68A1 VAL 80 HA -0.02 0.18 0.86 -0.75 4.13 4.40 1o68A1 VAL 80 HB -0.03 -0.11 -0.04 -0.04 2.12 1.90 1o68A1 VAL 80 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.57 1o68A1 VAL 80 HG23 -0.03 0.05 -0.28 -0.04 0.95 0.65 1o68A1 SER 81 H -0.01 0.31 0.17 -0.55 8.46 8.38 1o68A1 SER 81 HA 0.01 0.24 1.10 -0.75 4.49 5.09 1o68A1 SER 81 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1o68A1 SER 81 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1o68A1 ASP 82 H 0.03 0.50 0.25 -0.55 8.40 8.63 1o68A1 ASP 82 HA -0.02 0.11 0.66 -0.75 4.63 4.62 1o68A1 ASP 82 HB2 0.06 -0.01 0.16 -0.04 2.71 2.88 1o68A1 ASP 82 HB3 0.05 0.03 -0.20 -0.04 2.70 2.54 1o68A1 LEU 83 H -0.15 0.62 0.34 -0.55 8.37 8.62 1o68A1 LEU 83 HA -0.03 0.17 0.60 -0.75 4.35 4.33 1o68A1 LEU 83 HB2 -0.84 -0.07 0.23 -0.04 1.64 0.92 1o68A1 LEU 83 HB3 -0.36 -0.11 -0.01 -0.04 1.64 1.13 1o68A1 LEU 83 HG -0.18 0.13 -0.03 -0.04 1.64 1.51 1o68A1 LEU 83 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.53 1o68A1 LEU 83 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.70 1o68A1 PRO 84 HA 0.19 0.00 0.56 -0.51 4.44 4.67 1o68A1 PRO 84 HB2 0.14 0.35 -0.09 -0.04 2.28 2.65 1o68A1 PRO 84 HB3 0.12 0.02 -0.14 -0.04 2.02 1.98 1o68A1 PRO 84 HG2 0.11 -0.10 -0.08 -0.04 2.03 1.92 1o68A1 PRO 84 HG3 0.09 0.08 -0.40 -0.04 2.03 1.76 1o68A1 PRO 84 HD2 0.10 0.04 0.16 -0.04 3.68 3.93 1o68A1 PRO 84 HD3 0.07 0.43 0.16 -0.04 3.65 4.26 1o68A1 PHE 85 H 0.32 0.14 0.15 -0.55 8.34 8.40 1o68A1 PHE 85 HA 0.09 -0.08 0.47 -0.75 4.62 4.35 1o68A1 PHE 85 HB2 0.08 -0.08 0.16 -0.04 3.15 3.28 1o68A1 PHE 85 HB3 0.07 0.26 0.25 -0.04 3.06 3.60 1o68A1 PHE 85 HD2 0.04 0.07 -0.00 -0.04 7.28 7.34 1o68A1 PHE 85 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1o68A1 PHE 85 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1o68A1 GLY 86 H -0.66 0.03 0.20 -0.55 8.43 7.45 1o68A1 GLY 86 HA2 -0.57 -0.05 0.37 -0.51 4.01 3.25 1o68A1 GLY 86 HA3 -0.37 0.23 0.65 -0.51 4.01 4.01 1o68A1 ALA 87 H 0.00 0.61 -0.28 -0.55 8.40 8.19 1o68A1 ALA 87 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1o68A1 ALA 87 HB3 0.11 0.04 0.06 -0.04 1.41 1.57 1o68A1 TYR 88 H -0.21 -0.15 -0.12 -0.55 8.29 7.26 1o68A1 TYR 88 HA 0.01 0.21 0.71 -0.75 4.56 4.74 1o68A1 TYR 88 HB2 0.03 0.02 0.06 -0.04 3.06 3.14 1o68A1 TYR 88 HB3 0.02 0.12 -0.25 -0.04 2.98 2.83 1o68A1 TYR 88 HD2 0.03 0.03 -0.23 -0.04 7.15 6.95 1o68A1 TYR 88 HE2 0.06 0.11 -0.22 -0.04 6.85 6.75 1o68A1 GLN 89 H -0.51 -0.04 0.01 -0.55 8.47 7.38 1o68A1 GLN 89 HA -0.11 0.21 0.42 -0.75 4.36 4.12 1o68A1 GLN 89 HB2 -0.29 -0.02 0.01 -0.04 2.15 1.80 1o68A1 GLN 89 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 1o68A1 GLN 89 HG2 -0.20 0.07 0.01 -0.04 2.40 2.24 1o68A1 GLN 89 HG3 -1.05 0.06 -0.07 -0.04 2.39 1.30 1o68A1 GLN 89 HE21 -0.07 -0.09 0.08 -0.04 6.97 6.85 1o68A1 GLN 89 HE22 -0.02 0.09 0.00 -0.04 7.69 7.72 1o68A1 GLN 90 H -0.10 0.07 -0.36 -0.55 8.47 7.54 1o68A1 GLN 90 HA -0.05 0.08 0.46 -0.75 4.36 4.09 1o68A1 GLN 90 HB2 -0.07 0.03 0.04 -0.04 2.15 2.12 1o68A1 GLN 90 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.93 1o68A1 GLN 90 HG2 -0.03 -0.02 -0.06 -0.04 2.40 2.25 1o68A1 GLN 90 HG3 -0.04 -0.00 0.05 -0.04 2.39 2.36 1o68A1 GLN 90 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 1o68A1 GLN 90 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 1o68A1 SER 91 H -0.00 0.33 -0.16 -0.55 8.46 8.08 1o68A1 SER 91 HA -0.02 0.17 0.47 -0.75 4.49 4.36 1o68A1 SER 91 HB2 -0.05 -0.00 0.11 -0.04 3.95 3.96 1o68A1 SER 91 HB3 -0.03 0.24 -0.35 -0.04 3.93 3.75 1o68A1 LYS 92 H -0.11 0.21 0.14 -0.55 8.42 8.10 1o68A1 LYS 92 HA 0.02 0.15 0.40 -0.75 4.32 4.14 1o68A1 LYS 92 HB2 -0.27 0.16 0.08 -0.04 1.87 1.80 1o68A1 LYS 92 HB3 -0.14 -0.00 0.05 -0.04 1.79 1.66 1o68A1 LYS 92 HG2 -0.41 -0.16 0.10 -0.04 1.46 0.95 1o68A1 LYS 92 HG3 -1.49 0.08 -0.09 -0.04 1.46 -0.09 1o68A1 LYS 92 HD2 -0.30 0.15 -0.02 -0.04 1.69 1.47 1o68A1 LYS 92 HD3 -0.19 -0.04 -0.01 -0.04 1.68 1.39 1o68A1 LYS 92 HE2 -0.38 0.07 -0.00 -0.04 2.99 2.63 1o68A1 LYS 92 HE3 -0.10 0.02 0.00 -0.04 2.99 2.88 1o68A1 GLU 93 H -0.18 0.03 -0.12 -0.55 8.60 7.78 1o68A1 GLU 93 HA 0.14 0.19 0.45 -0.75 4.29 4.32 1o68A1 GLU 93 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.97 1o68A1 GLU 93 HB3 0.07 0.06 -0.05 -0.04 1.99 2.03 1o68A1 GLU 93 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1o68A1 GLU 93 HG3 -0.05 0.10 0.02 -0.04 2.34 2.36 1o68A1 GLN 94 H 0.03 0.02 -0.30 -0.55 8.47 7.67 1o68A1 GLN 94 HA 0.08 0.08 0.51 -0.75 4.36 4.28 1o68A1 GLN 94 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 1o68A1 GLN 94 HB3 0.03 -0.00 0.02 -0.04 2.02 2.03 1o68A1 GLN 94 HG2 0.05 0.17 -0.03 -0.04 2.40 2.55 1o68A1 GLN 94 HG3 0.02 -0.03 0.01 -0.04 2.39 2.36 1o68A1 GLN 94 HE21 -0.05 0.25 0.02 -0.04 6.97 7.15 1o68A1 GLN 94 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 1o68A1 ALA 95 H 0.11 0.43 -0.07 -0.55 8.40 8.32 1o68A1 ALA 95 HA 0.17 0.01 0.55 -0.75 4.34 4.32 1o68A1 ALA 95 HB3 0.19 0.09 0.12 -0.04 1.41 1.78 1o68A1 PHE 96 H 0.33 0.44 -0.21 -0.55 8.34 8.35 1o68A1 PHE 96 HA 0.12 0.11 0.35 -0.75 4.62 4.44 1o68A1 PHE 96 HB2 0.41 0.04 0.05 -0.04 3.15 3.62 1o68A1 PHE 96 HB3 0.30 -0.01 0.16 -0.04 3.06 3.47 1o68A1 PHE 96 HD2 0.05 0.01 -0.10 -0.04 7.28 7.19 1o68A1 PHE 96 HE2 -0.02 0.08 -0.02 -0.04 7.38 7.38 1o68A1 PHE 96 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 1o68A1 ALA 97 H 0.20 0.37 -0.15 -0.55 8.40 8.27 1o68A1 ALA 97 HA -0.04 0.05 0.46 -0.75 4.34 4.05 1o68A1 ALA 97 HB3 0.09 -0.00 0.13 -0.04 1.41 1.58 1o68A1 ALA 98 H 0.04 0.56 -0.05 -0.55 8.40 8.39 1o68A1 ALA 98 HA 0.00 -0.05 0.48 -0.75 4.34 4.03 1o68A1 ALA 98 HB3 0.06 0.01 0.15 -0.04 1.41 1.58 1o68A1 ALA 99 H -0.06 0.69 -0.06 -0.55 8.40 8.43 1o68A1 ALA 99 HA -0.06 -0.03 0.41 -0.75 4.34 3.90 1o68A1 ALA 99 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 1o68A1 ALA 100 H -0.35 0.55 -0.20 -0.55 8.40 7.85 1o68A1 ALA 100 HA -0.23 0.08 0.38 -0.75 4.34 3.82 1o68A1 ALA 100 HB3 -0.40 -0.02 0.11 -0.04 1.41 1.06 1o68A1 GLU 101 H -0.08 0.35 -0.21 -0.55 8.60 8.12 1o68A1 GLU 101 HA -0.02 -0.01 0.50 -0.75 4.29 4.00 1o68A1 GLU 101 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 1o68A1 GLU 101 HB3 0.01 -0.09 0.00 -0.04 1.99 1.87 1o68A1 GLU 101 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1o68A1 GLU 101 HG3 -0.02 0.24 0.09 -0.04 2.34 2.62 1o68A1 LEU 102 H -0.03 0.39 -0.14 -0.55 8.37 8.04 1o68A1 LEU 102 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 1o68A1 LEU 102 HB2 -0.02 0.19 0.16 -0.04 1.64 1.93 1o68A1 LEU 102 HB3 0.00 -0.10 0.12 -0.04 1.64 1.62 1o68A1 LEU 102 HG 0.00 0.06 0.04 -0.04 1.64 1.70 1o68A1 LEU 102 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.68 1o68A1 LEU 102 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1o68A1 ALA 104 HA -0.00 -0.10 0.34 -0.75 4.34 3.83 1o68A1 ALA 104 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.46 1o68A1 ALA 105 H 0.01 0.47 -1.23 -0.55 8.40 7.10 1o68A1 ALA 105 HA 0.01 -0.03 0.60 -0.75 4.34 4.17 1o68A1 ALA 105 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1o68A1 GLY 106 H 0.03 0.24 0.06 -0.55 8.43 8.21 1o68A1 GLY 106 HA2 0.06 -0.02 0.15 -0.51 4.01 3.69 1o68A1 GLY 106 HA3 0.03 0.13 0.83 -0.51 4.01 4.49 1o68A1 ALA 107 H 0.04 0.42 0.10 -0.55 8.40 8.41 1o68A1 ALA 107 HA 0.04 0.06 0.26 -0.75 4.34 3.94 1o68A1 ALA 107 HB3 0.02 -0.05 0.11 -0.04 1.41 1.46 1o68A1 HIS 108 H 0.09 0.78 0.31 -0.55 8.41 9.05 1o68A1 HIS 108 HA -0.01 0.16 0.79 -0.75 4.63 4.82 1o68A1 HIS 108 HB2 -0.01 0.18 0.11 -0.04 3.26 3.49 1o68A1 HIS 108 HB3 -0.01 -0.15 0.09 -0.04 3.20 3.08 1o68A1 HIS 108 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.80 1o68A1 HIS 108 HE1 -0.01 -0.07 -0.03 -0.04 7.75 7.60 1o68A1 VAL 110 HA -0.02 -0.06 0.37 -0.75 4.13 3.67 1o68A1 VAL 110 HB -0.07 -0.07 0.01 -0.04 2.12 1.95 1o68A1 VAL 110 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 1o68A1 VAL 110 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 1o68A1 LYS 111 H -0.05 0.49 0.21 -0.55 8.42 8.51 1o68A1 LYS 111 HA -0.06 0.37 1.03 -0.75 4.32 4.92 1o68A1 LYS 111 HB2 -0.02 0.07 -0.20 -0.04 1.87 1.68 1o68A1 LYS 111 HB3 -0.01 -0.13 -0.11 -0.04 1.79 1.50 1o68A1 LYS 111 HG2 0.08 -0.16 -0.25 -0.04 1.46 1.09 1o68A1 LYS 111 HG3 0.01 0.15 -0.09 -0.04 1.46 1.49 1o68A1 LYS 111 HD2 -0.07 0.05 -0.23 -0.04 1.69 1.40 1o68A1 LYS 111 HD3 -0.01 0.03 -0.22 -0.04 1.68 1.43 1o68A1 LYS 111 HE2 -0.19 0.02 -0.18 -0.04 2.99 2.60 1o68A1 LYS 111 HE3 -0.01 -0.02 -0.17 -0.04 2.99 2.74 1o68A1 LEU 112 H -0.08 0.58 0.32 -0.55 8.37 8.65 1o68A1 LEU 112 HA -0.35 0.06 0.83 -0.75 4.35 4.14 1o68A1 LEU 112 HB2 -0.34 -0.06 -0.02 -0.04 1.64 1.18 1o68A1 LEU 112 HB3 -0.33 0.09 -0.22 -0.04 1.64 1.14 1o68A1 LEU 112 HG -0.09 0.08 -0.02 -0.04 1.64 1.56 1o68A1 LEU 112 HD13 0.03 -0.02 -0.39 -0.04 0.93 0.51 1o68A1 LEU 112 HD23 0.01 0.01 -0.23 -0.04 0.89 0.64 1o68A1 GLU 113 H 0.15 0.10 0.14 -0.55 8.60 8.45 1o68A1 GLU 113 HA -0.03 0.38 0.96 -0.75 4.29 4.85 1o68A1 GLU 113 HB2 0.19 -0.08 0.08 -0.04 2.09 2.23 1o68A1 GLU 113 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 1o68A1 GLU 113 HG2 -0.39 0.14 -0.10 -0.04 2.34 1.95 1o68A1 GLU 113 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 1o68A1 GLY 114 H -0.07 0.54 0.26 -0.55 8.43 8.61 1o68A1 GLY 114 HA2 -0.20 -0.12 0.36 -0.51 4.01 3.54 1o68A1 GLY 114 HA3 -0.41 0.15 0.56 -0.51 4.01 3.80 1o68A1 GLY 115 H -2.93 -0.00 0.08 -0.55 8.43 5.03 1o68A1 GLY 115 HA2 -0.21 0.24 0.56 -0.51 4.01 4.09 1o68A1 GLY 115 HA3 -0.45 -0.10 0.40 -0.51 4.01 3.36 1o68A1 VAL 116 H -0.06 0.07 0.13 -0.55 8.24 7.84 1o68A1 VAL 116 HA -0.24 0.17 0.38 -0.75 4.13 3.69 1o68A1 VAL 116 HB 0.15 -0.09 0.08 -0.04 2.12 2.23 1o68A1 VAL 116 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 1o68A1 VAL 116 HG23 0.01 0.02 -0.05 -0.04 0.95 0.88 1o68A1 TRP 117 H 0.41 -0.05 -0.26 -0.55 7.97 7.52 1o68A1 TRP 117 HA -0.01 0.08 0.21 -0.75 4.62 4.15 1o68A1 TRP 117 HB2 0.00 0.04 0.09 -0.04 3.23 3.32 1o68A1 TRP 117 HB3 0.00 -0.04 0.05 -0.04 3.23 3.20 1o68A1 TRP 117 HD1 0.02 0.05 0.02 -0.04 7.22 7.26 1o68A1 TRP 117 HE1 0.04 0.05 0.02 -0.04 10.20 10.27 1o68A1 TRP 117 HE3 0.01 -0.01 0.03 -0.04 7.59 7.59 1o68A1 TRP 117 HZ2 0.05 0.09 0.04 -0.04 7.44 7.58 1o68A1 TRP 117 HZ3 0.03 0.03 0.07 -0.04 7.13 7.22 1o68A1 TRP 117 HH2 0.04 0.10 0.06 -0.04 7.19 7.34 1o68A1 ALA 119 HA -0.23 -0.01 0.21 -0.75 4.34 3.56 1o68A1 ALA 119 HB3 -0.27 0.03 -0.10 -0.04 1.41 1.02 1o68A1 GLU 120 H -0.03 0.28 0.05 -0.55 8.60 8.36 1o68A1 GLU 120 HA 0.03 0.10 0.61 -0.75 4.29 4.28 1o68A1 GLU 120 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1o68A1 GLU 120 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1o68A1 GLU 120 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.15 1o68A1 GLU 120 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 1o68A1 THR 121 H 0.04 0.20 -0.06 -0.55 8.28 7.91 1o68A1 THR 121 HA 0.11 0.00 0.45 -0.75 4.39 4.20 1o68A1 THR 121 HB 0.10 0.05 -0.06 -0.04 4.32 4.37 1o68A1 THR 121 HG23 0.16 0.02 -0.16 -0.04 1.22 1.20 1o68A1 THR 122 H 0.10 0.06 -0.29 -0.55 8.28 7.60 1o68A1 THR 122 HA 0.10 0.06 0.31 -0.75 4.39 4.10 1o68A1 THR 122 HB 0.13 0.14 0.09 -0.04 4.32 4.63 1o68A1 THR 122 HG23 0.10 0.04 -0.25 -0.04 1.22 1.06 1o68A1 GLU 123 H 0.08 0.40 -0.22 -0.55 8.60 8.31 1o68A1 GLU 123 HA 0.06 0.31 0.42 -0.75 4.29 4.33 1o68A1 GLU 123 HB2 0.05 -0.00 0.21 -0.04 2.09 2.30 1o68A1 GLU 123 HB3 0.08 -0.03 0.20 -0.04 1.99 2.21 1o68A1 GLU 123 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.21 1o68A1 GLU 123 HG3 0.04 0.11 0.09 -0.04 2.34 2.54 1o68A1 PHE 124 H 0.24 0.37 -0.18 -0.55 8.34 8.21 1o68A1 PHE 124 HA 0.01 -0.03 0.27 -0.75 4.62 4.11 1o68A1 PHE 124 HB2 0.03 -0.02 0.15 -0.04 3.15 3.27 1o68A1 PHE 124 HB3 0.07 0.06 0.12 -0.04 3.06 3.27 1o68A1 PHE 124 HD2 0.06 0.06 -0.07 -0.04 7.28 7.28 1o68A1 PHE 124 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 1o68A1 PHE 124 HZ -0.12 -0.05 -0.03 -0.04 7.32 7.08 1o68A1 LEU 125 H 0.21 0.40 -0.26 -0.55 8.37 8.17 1o68A1 LEU 125 HA 0.21 -0.02 0.48 -0.75 4.35 4.26 1o68A1 LEU 125 HB2 0.14 0.06 0.10 -0.04 1.64 1.89 1o68A1 LEU 125 HB3 0.10 0.20 -0.10 -0.04 1.64 1.79 1o68A1 LEU 125 HG 0.18 0.01 -0.07 -0.04 1.64 1.72 1o68A1 LEU 125 HD13 0.38 -0.03 -0.17 -0.04 0.93 1.07 1o68A1 LEU 125 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.72 1o68A1 GLN 126 H 0.07 0.55 -0.05 -0.55 8.47 8.49 1o68A1 GLN 126 HA 0.03 0.12 0.02 -0.75 4.36 3.77 1o68A1 GLN 126 HB2 0.02 -0.07 0.07 -0.04 2.15 2.14 1o68A1 GLN 126 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 1o68A1 GLN 126 HG2 0.04 0.10 0.05 -0.04 2.40 2.55 1o68A1 GLN 126 HG3 0.03 0.27 0.19 -0.04 2.39 2.84 1o68A1 GLN 126 HE21 0.01 -0.17 -0.01 -0.04 6.97 6.76 1o68A1 GLN 126 HE22 0.02 0.24 0.03 -0.04 7.69 7.94 1o68A1 ARG 128 HA -0.09 -0.18 0.34 -0.75 4.34 3.66 1o68A1 ARG 128 HB2 -0.03 0.15 0.17 -0.04 1.90 2.14 1o68A1 ARG 128 HB3 0.00 -0.11 0.19 -0.04 1.80 1.84 1o68A1 ARG 128 HG2 -0.37 -0.13 0.10 -0.04 1.67 1.22 1o68A1 ARG 128 HG3 -0.36 0.01 0.16 -0.04 1.67 1.44 1o68A1 ARG 128 HD2 -1.17 0.31 0.09 -0.04 3.22 2.41 1o68A1 ARG 128 HD3 -1.39 -0.10 0.04 -0.04 3.22 1.74 1o68A1 GLY 129 H 0.00 0.55 0.48 -0.55 8.43 8.92 1o68A1 GLY 129 HA2 0.01 -0.08 0.34 -0.51 4.01 3.77 1o68A1 GLY 129 HA3 0.02 -0.03 0.42 -0.51 4.01 3.91 1o68A1 ILE 130 H 0.05 0.57 -0.45 -0.55 8.25 7.87 1o68A1 ILE 130 HA 0.01 0.21 0.74 -0.75 4.18 4.39 1o68A1 ILE 130 HB 0.08 -0.05 -0.09 -0.04 1.89 1.79 1o68A1 ILE 130 HG12 -0.01 0.07 -0.24 -0.04 1.49 1.27 1o68A1 ILE 130 HG13 0.12 0.11 -0.26 -0.04 1.21 1.14 1o68A1 ILE 130 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1o68A1 ILE 130 HD13 -0.24 -0.06 -0.16 -0.04 0.88 0.39 1o68A1 PRO 131 HA 0.01 -0.05 0.45 -0.51 4.44 4.35 1o68A1 PRO 131 HB2 0.01 0.08 0.11 -0.04 2.28 2.44 1o68A1 PRO 131 HB3 0.01 -0.10 0.10 -0.04 2.02 1.98 1o68A1 PRO 131 HG2 0.01 0.28 0.15 -0.04 2.03 2.42 1o68A1 PRO 131 HG3 0.01 -0.09 0.06 -0.04 2.03 1.96 1o68A1 PRO 131 HD2 0.01 0.12 0.13 -0.04 3.68 3.90 1o68A1 PRO 131 HD3 0.00 0.44 0.29 -0.04 3.65 4.35 1o68A1 VAL 132 H 0.01 0.03 0.25 -0.55 8.24 7.98 1o68A1 VAL 132 HA -0.01 0.53 1.09 -0.75 4.13 4.98 1o68A1 VAL 132 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 1o68A1 VAL 132 HG13 -0.02 -0.06 -0.35 -0.04 0.97 0.50 1o68A1 VAL 132 HG23 0.03 0.07 -0.20 -0.04 0.95 0.81 1o68A1 CYS 133 H -0.04 0.86 0.31 -0.55 8.50 9.07 1o68A1 CYS 133 HA -0.05 0.21 0.85 -0.75 4.58 4.84 1o68A1 CYS 133 HB2 -0.03 0.08 -0.16 -0.04 2.97 2.82 1o68A1 CYS 133 HB3 -0.04 -0.02 0.03 -0.04 2.97 2.90 1o68A1 ALA 134 H -0.12 0.65 0.24 -0.55 8.40 8.63 1o68A1 ALA 134 HA -0.24 0.12 0.87 -0.75 4.34 4.33 1o68A1 ALA 134 HB3 -0.73 0.01 0.07 -0.04 1.41 0.72 1o68A1 HIS 135 H -0.03 0.64 0.30 -0.55 8.41 8.77 1o68A1 HIS 135 HA -0.08 0.21 0.65 -0.75 4.63 4.65 1o68A1 HIS 135 HB2 -0.06 -0.00 -0.10 -0.04 3.26 3.06 1o68A1 HIS 135 HB3 -0.04 -0.06 -0.00 -0.04 3.20 3.05 1o68A1 HIS 135 HD2 -0.02 0.27 -0.44 -0.04 6.97 6.73 1o68A1 HIS 135 HE1 0.01 -0.11 -0.07 -0.04 7.75 7.53 1o68A1 ILE 136 H 0.09 0.82 0.28 -0.55 8.25 8.89 1o68A1 ILE 136 HA 0.04 0.06 0.90 -0.75 4.18 4.43 1o68A1 ILE 136 HB 0.04 -0.25 0.06 -0.04 1.89 1.70 1o68A1 ILE 136 HG12 0.00 0.20 -0.06 -0.04 1.49 1.60 1o68A1 ILE 136 HG13 0.03 0.02 -0.41 -0.04 1.21 0.81 1o68A1 ILE 136 HG23 -0.01 0.04 -0.30 -0.04 0.93 0.62 1o68A1 ILE 136 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1o68A1 GLY 137 H 0.06 0.00 0.08 -0.55 8.43 8.03 1o68A1 GLY 137 HA2 0.04 -0.10 0.34 -0.51 4.01 3.78 1o68A1 GLY 137 HA3 0.04 0.31 0.73 -0.51 4.01 4.59 1o68A1 LEU 138 H 0.03 0.78 0.18 -0.55 8.37 8.82 1o68A1 LEU 138 HA 0.01 -0.01 0.52 -0.75 4.35 4.11 1o68A1 LEU 138 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1o68A1 LEU 138 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 1o68A1 LEU 138 HG 0.00 -0.07 -0.32 -0.04 1.64 1.22 1o68A1 LEU 138 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1o68A1 LEU 138 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1o68A1 THR 139 H 0.00 0.21 0.08 -0.55 8.28 8.03 1o68A1 THR 139 HA -0.32 0.26 0.68 -0.75 4.39 4.25 1o68A1 THR 139 HB -0.08 -0.09 -0.01 -0.04 4.32 4.09 1o68A1 THR 139 HG23 -0.09 0.07 -0.22 -0.04 1.22 0.95 1o68A1 PRO 140 HA -0.05 0.08 0.25 -0.51 4.44 4.21 1o68A1 PRO 140 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 1o68A1 PRO 140 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1o68A1 PRO 140 HG2 0.07 0.05 -0.02 -0.04 2.03 2.10 1o68A1 PRO 140 HG3 0.03 0.08 -0.07 -0.04 2.03 2.03 1o68A1 PRO 140 HD2 -0.13 0.07 0.10 -0.04 3.68 3.68 1o68A1 PRO 140 HD3 -0.03 0.67 0.06 -0.04 3.65 4.31 1o68A1 GLN 141 H 0.00 0.17 -0.32 -0.55 8.47 7.78 1o68A1 GLN 141 HA -0.04 0.03 0.53 -0.75 4.36 4.12 1o68A1 GLN 141 HB2 0.18 0.04 0.01 -0.04 2.15 2.34 1o68A1 GLN 141 HB3 0.31 -0.01 0.08 -0.04 2.02 2.36 1o68A1 GLN 141 HG2 0.19 -0.00 0.01 -0.04 2.40 2.56 1o68A1 GLN 141 HG3 0.11 -0.04 -0.02 -0.04 2.39 2.40 1o68A1 GLN 141 HE21 0.27 0.48 0.08 -0.04 6.97 7.76 1o68A1 GLN 141 HE22 0.17 -0.08 0.01 -0.04 7.69 7.76 1o68A1 SER 142 H 0.01 0.61 -0.23 -0.55 8.46 8.30 1o68A1 SER 142 HA 0.04 0.12 0.72 -0.75 4.49 4.62 1o68A1 SER 142 HB2 0.06 0.17 0.12 -0.04 3.95 4.26 1o68A1 SER 142 HB3 0.06 -0.08 0.18 -0.04 3.93 4.05 1o68A1 VAL 143 H -0.11 0.44 -0.41 -0.55 8.24 7.60 1o68A1 VAL 143 HA -0.13 0.05 0.22 -0.75 4.13 3.51 1o68A1 VAL 143 HB -0.21 0.11 0.13 -0.04 2.12 2.11 1o68A1 VAL 143 HG13 -0.80 0.00 -0.10 -0.04 0.97 0.04 1o68A1 VAL 143 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.63 1o68A1 PHE 144 H -0.08 0.08 -0.26 -0.55 8.34 7.53 1o68A1 PHE 144 HA -0.04 0.14 0.76 -0.75 4.62 4.73 1o68A1 PHE 144 HB2 -0.07 -0.02 -0.00 -0.04 3.15 3.02 1o68A1 PHE 144 HB3 -0.04 0.01 0.04 -0.04 3.06 3.03 1o68A1 PHE 144 HD2 -0.10 0.03 0.02 -0.04 7.28 7.19 1o68A1 PHE 144 HE2 -0.08 -0.03 -0.02 -0.04 7.38 7.20 1o68A1 PHE 144 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 1o68A1 ALA 145 H 0.05 0.22 -0.28 -0.55 8.40 7.85 1o68A1 ALA 145 HA 0.04 0.12 0.48 -0.75 4.34 4.22 1o68A1 ALA 145 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1o68A1 LYS 157 HA 0.03 -0.06 0.20 -0.75 4.32 3.74 1o68A1 ALA 158 H 0.02 0.25 0.15 -0.55 8.40 8.27 1o68A1 ALA 158 HA 0.02 0.15 0.61 -0.75 4.34 4.36 1o68A1 ALA 158 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1o68A1 GLN 159 H 0.02 0.14 0.05 -0.55 8.47 8.14 1o68A1 GLN 159 HA 0.02 0.14 0.40 -0.75 4.36 4.17 1o68A1 GLN 159 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 1o68A1 GLN 159 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1o68A1 GLN 159 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 1o68A1 GLN 159 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.22 1o68A1 GLN 159 HE21 0.02 0.08 -0.02 -0.04 6.97 7.00 1o68A1 GLN 159 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1o68A1 ALA 160 H 0.04 0.10 -0.32 -0.55 8.40 7.67 1o68A1 ALA 160 HA 0.05 0.06 0.39 -0.75 4.34 4.09 1o68A1 ALA 160 HB3 0.07 0.04 0.07 -0.04 1.41 1.56 1o68A1 LEU 161 H 0.04 0.33 -0.28 -0.55 8.37 7.91 1o68A1 LEU 161 HA 0.05 -0.01 0.30 -0.75 4.35 3.93 1o68A1 LEU 161 HB2 0.04 0.04 0.16 -0.04 1.64 1.84 1o68A1 LEU 161 HB3 0.03 0.14 0.18 -0.04 1.64 1.94 1o68A1 LEU 161 HG 0.03 0.01 -0.19 -0.04 1.64 1.44 1o68A1 LEU 161 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 1o68A1 LEU 161 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1o68A1 LEU 162 H 0.03 0.33 -0.22 -0.55 8.37 7.96 1o68A1 LEU 162 HA 0.02 0.07 0.40 -0.75 4.35 4.09 1o68A1 LEU 162 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 1o68A1 LEU 162 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 1o68A1 LEU 162 HG 0.02 -0.00 -0.11 -0.04 1.64 1.50 1o68A1 LEU 162 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1o68A1 LEU 162 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1o68A1 ASN 163 H 0.03 0.58 -0.10 -0.55 8.53 8.50 1o68A1 ASN 163 HA 0.02 0.02 0.46 -0.75 4.76 4.51 1o68A1 ASN 163 HB2 0.04 0.06 0.24 -0.04 2.88 3.18 1o68A1 ASN 163 HB3 0.03 -0.06 0.04 -0.04 2.79 2.75 1o68A1 ASN 163 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 1o68A1 ASN 163 HD22 0.04 -0.07 -0.05 -0.04 7.74 7.62 1o68A1 ASP 164 H 0.04 0.70 -0.06 -0.55 8.40 8.54 1o68A1 ASP 164 HA -0.04 -0.10 0.35 -0.75 4.63 4.09 1o68A1 ASP 164 HB2 0.05 0.23 0.21 -0.04 2.71 3.15 1o68A1 ASP 164 HB3 0.05 0.07 -0.02 -0.04 2.70 2.77 1o68A1 ALA 165 H 0.04 0.56 -0.08 -0.55 8.40 8.37 1o68A1 ALA 165 HA 0.08 0.05 0.42 -0.75 4.34 4.14 1o68A1 ALA 165 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1o68A1 LYS 166 H 0.02 0.57 -0.09 -0.55 8.42 8.36 1o68A1 LYS 166 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1o68A1 LYS 166 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1o68A1 LYS 166 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1o68A1 ALA 167 H -0.02 0.61 -0.09 -0.55 8.40 8.34 1o68A1 ALA 167 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 1o68A1 ALA 167 HB3 -0.14 0.00 0.11 -0.04 1.41 1.34 1o68A1 HIS 168 H 0.00 0.52 -0.14 -0.55 8.41 8.24 1o68A1 HIS 168 HA -0.02 0.01 0.44 -0.75 4.63 4.31 1o68A1 HIS 168 HB2 -0.03 0.11 0.15 -0.04 3.26 3.44 1o68A1 HIS 168 HB3 -0.03 -0.02 -0.02 -0.04 3.20 3.10 1o68A1 HIS 168 HD2 -0.09 -0.01 -0.12 -0.04 6.97 6.70 1o68A1 HIS 168 HE1 -0.13 -0.10 -0.12 -0.04 7.75 7.35 1o68A1 ASP 169 H 0.07 0.59 -0.10 -0.55 8.40 8.42 1o68A1 ASP 169 HA 0.04 0.10 0.48 -0.75 4.63 4.49 1o68A1 ASP 169 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1o68A1 ASP 169 HB3 0.02 0.07 0.18 -0.04 2.70 2.93 1o68A1 ASP 170 H 0.01 0.67 -0.07 -0.55 8.40 8.47 1o68A1 ASP 170 HA 0.01 0.03 0.51 -0.75 4.63 4.42 1o68A1 ASP 170 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1o68A1 ASP 170 HB3 0.00 -0.09 0.01 -0.04 2.70 2.59 1o68A1 ALA 171 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1o68A1 ALA 171 HA 0.02 -0.02 0.51 -0.75 4.34 4.10 1o68A1 ALA 171 HB3 0.02 -0.05 0.11 -0.04 1.41 1.45 1o68A1 GLY 172 H 0.03 0.28 -0.66 -0.55 8.43 7.54 1o68A1 GLY 172 HA2 0.02 0.03 0.20 -0.51 4.01 3.74 1o68A1 GLY 172 HA3 0.02 0.08 0.55 -0.51 4.01 4.16 1o68A1 ALA 173 H 0.05 0.48 0.08 -0.55 8.40 8.46 1o68A1 ALA 173 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 1o68A1 ALA 173 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.31 1o68A1 ALA 174 H 0.00 0.28 0.39 -0.55 8.40 8.53 1o68A1 ALA 174 HA 0.00 0.08 0.54 -0.75 4.34 4.21 1o68A1 ALA 174 HB3 0.00 -0.01 0.06 -0.04 1.41 1.41 1o68A1 VAL 175 H -0.02 0.37 0.14 -0.55 8.24 8.18 1o68A1 VAL 175 HA -0.02 0.38 0.49 -0.75 4.13 4.23 1o68A1 VAL 175 HB -0.03 -0.12 -0.09 -0.04 2.12 1.84 1o68A1 VAL 175 HG13 -0.03 -0.01 -0.40 -0.04 0.97 0.49 1o68A1 VAL 175 HG23 -0.01 0.01 -0.31 -0.04 0.95 0.59 1o68A1 VAL 176 H -0.03 0.64 0.17 -0.55 8.24 8.47 1o68A1 VAL 176 HA -0.08 0.18 0.98 -0.75 4.13 4.46 1o68A1 VAL 176 HB -0.02 0.05 0.11 -0.04 2.12 2.23 1o68A1 VAL 176 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1o68A1 VAL 176 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 1o68A1 LEU 177 H -0.09 0.74 0.05 -0.55 8.37 8.52 1o68A1 LEU 177 HA -0.08 0.37 0.84 -0.75 4.35 4.72 1o68A1 LEU 177 HB2 -0.12 0.02 -0.24 -0.04 1.64 1.26 1o68A1 LEU 177 HB3 -0.21 -0.07 -0.13 -0.04 1.64 1.19 1o68A1 LEU 177 HG -0.15 0.13 -0.16 -0.04 1.64 1.42 1o68A1 LEU 177 HD13 -0.14 -0.01 -0.24 -0.04 0.93 0.50 1o68A1 LEU 177 HD23 -0.62 -0.01 -0.21 -0.04 0.89 0.01 1o68A1 GLU 179 HA -0.09 0.04 0.39 -0.75 4.29 3.88 1o68A1 GLU 179 HB2 0.01 -0.05 0.00 -0.04 2.09 2.00 1o68A1 GLU 179 HB3 0.18 0.14 0.11 -0.04 1.99 2.38 1o68A1 GLU 179 HG2 -0.01 -0.08 -0.18 -0.04 2.34 2.03 1o68A1 GLU 179 HG3 -0.14 -0.04 -0.01 -0.04 2.34 2.11 1o68A1 CYS 180 H -0.16 0.50 0.24 -0.55 8.50 8.53 1o68A1 CYS 180 HA 0.05 0.17 0.48 -0.75 4.58 4.52 1o68A1 CYS 180 HB2 -0.08 0.06 -0.12 -0.04 2.97 2.79 1o68A1 CYS 180 HB3 -0.17 -0.07 0.16 -0.04 2.97 2.85 1o68A1 VAL 181 H 0.04 0.31 0.06 -0.55 8.24 8.10 1o68A1 VAL 181 HA -0.00 0.09 0.95 -0.75 4.13 4.42 1o68A1 VAL 181 HB 0.01 0.01 -0.04 -0.04 2.12 2.07 1o68A1 VAL 181 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 1o68A1 VAL 181 HG23 0.01 0.06 -0.24 -0.04 0.95 0.74 1o68A1 LEU 182 H 0.02 0.12 0.14 -0.55 8.37 8.10 1o68A1 LEU 182 HA 0.10 0.08 0.50 -0.75 4.35 4.28 1o68A1 ALA 183 H 0.08 0.41 0.19 -0.55 8.40 8.53 1o68A1 ALA 183 HA 0.03 0.34 0.31 -0.75 4.34 4.26 1o68A1 ALA 183 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1o68A1 GLU 184 H 0.03 0.09 -0.15 -0.55 8.60 8.02 1o68A1 GLU 184 HA 0.01 0.13 0.40 -0.75 4.29 4.07 1o68A1 LEU 185 H 0.02 0.08 -0.33 -0.55 8.37 7.60 1o68A1 LEU 185 HA 0.01 0.03 0.47 -0.75 4.35 4.11 1o68A1 LEU 185 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 1o68A1 LEU 185 HB3 0.02 0.21 0.12 -0.04 1.64 1.95 1o68A1 LEU 185 HG 0.02 0.06 -0.12 -0.04 1.64 1.56 1o68A1 LEU 185 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1o68A1 LEU 185 HD23 0.02 -0.01 0.08 -0.04 0.89 0.93 1o68A1 ALA 186 H 0.02 0.52 -0.16 -0.55 8.40 8.23 1o68A1 ALA 186 HA 0.01 -0.02 0.23 -0.75 4.34 3.81 1o68A1 ALA 186 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 1o68A1 LYS 187 H 0.01 0.48 -0.16 -0.55 8.42 8.19 1o68A1 LYS 187 HA 0.00 0.22 0.57 -0.75 4.32 4.36 1o68A1 LYS 187 HB2 0.00 -0.05 0.11 -0.04 1.87 1.88 1o68A1 LYS 187 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 1o68A1 LYS 187 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.17 1o68A1 LYS 187 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 1o68A1 LYS 187 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1o68A1 LYS 187 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1o68A1 LYS 187 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1o68A1 LYS 187 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1o68A1 LYS 188 H 0.01 0.42 -0.17 -0.55 8.42 8.12 1o68A1 LYS 188 HA 0.01 0.03 0.44 -0.75 4.32 4.04 1o68A1 LYS 188 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1o68A1 LYS 188 HB3 0.01 0.07 0.19 -0.04 1.79 2.02 1o68A1 LYS 188 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 1o68A1 LYS 188 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1o68A1 LYS 188 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1o68A1 LYS 188 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1o68A1 LYS 188 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1o68A1 LYS 188 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1o68A1 VAL 189 H 0.01 0.53 -0.05 -0.55 8.24 8.18 1o68A1 VAL 189 HA 0.01 -0.05 0.36 -0.75 4.13 3.70 1o68A1 VAL 189 HB 0.01 0.12 0.12 -0.04 2.12 2.33 1o68A1 VAL 189 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 1o68A1 VAL 189 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1o68A1 THR 190 H 0.00 0.60 -0.16 -0.55 8.28 8.17 1o68A1 THR 190 HA -0.00 0.01 0.34 -0.75 4.39 3.99 1o68A1 THR 190 HB -0.00 0.09 0.22 -0.04 4.32 4.59 1o68A1 THR 190 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 1o68A1 GLU 191 H 0.00 0.42 -0.21 -0.55 8.60 8.27 1o68A1 GLU 191 HA 0.00 0.11 0.50 -0.75 4.29 4.14 1o68A1 GLU 191 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1o68A1 GLU 191 HB3 0.00 -0.11 0.08 -0.04 1.99 1.92 1o68A1 GLU 191 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1o68A1 GLU 191 HG3 0.00 0.25 0.09 -0.04 2.34 2.64 1o68A1 THR 192 H 0.01 0.33 -0.30 -0.55 8.28 7.77 1o68A1 THR 192 HA 0.01 0.02 0.57 -0.75 4.39 4.23 1o68A1 THR 192 HB 0.01 0.03 0.14 -0.04 4.32 4.45 1o68A1 THR 192 HG23 0.01 -0.06 -0.09 -0.04 1.22 1.04 1o68A1 VAL 193 H 0.01 0.59 0.09 -0.55 8.24 8.38 1o68A1 VAL 193 HA 0.01 -0.00 0.66 -0.75 4.13 4.04 1o68A1 VAL 193 HB 0.01 -0.12 0.04 -0.04 2.12 2.01 1o68A1 VAL 193 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 1o68A1 VAL 193 HG23 0.00 0.12 -0.11 -0.04 0.95 0.92 1o68A1 SER 194 H 0.01 0.01 0.14 -0.55 8.46 8.07 1o68A1 SER 194 HA 0.00 0.15 0.37 -0.75 4.49 4.26 1o68A1 SER 194 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1o68A1 SER 194 HB3 0.01 -0.07 0.08 -0.04 3.93 3.91 1o68A1 CYS 195 H 0.01 -0.10 -0.14 -0.55 8.50 7.72 1o68A1 CYS 195 HA 0.00 0.15 0.66 -0.75 4.58 4.63 1o68A1 CYS 195 HB2 -0.00 0.28 -0.28 -0.04 2.97 2.93 1o68A1 CYS 195 HB3 0.01 0.06 -0.03 -0.04 2.97 2.96 1o68A1 PRO 196 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1o68A1 PRO 196 HB2 -0.01 -0.08 0.01 -0.04 2.28 2.16 1o68A1 PRO 196 HB3 -0.01 0.14 0.13 -0.04 2.02 2.24 1o68A1 PRO 196 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.90 1o68A1 PRO 196 HG3 -0.00 0.15 -0.07 -0.04 2.03 2.07 1o68A1 PRO 196 HD2 -0.01 0.45 0.32 -0.04 3.68 4.40 1o68A1 PRO 196 HD3 -0.00 0.09 0.26 -0.04 3.65 3.95 1o68A1 THR 197 H -0.01 0.11 0.26 -0.55 8.28 8.10 1o68A1 THR 197 HA -0.02 0.30 0.99 -0.75 4.39 4.90 1o68A1 THR 197 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1o68A1 THR 197 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1o68A1 ILE 198 H -0.04 0.59 0.28 -0.55 8.25 8.54 1o68A1 ILE 198 HA -0.01 0.19 0.68 -0.75 4.18 4.29 1o68A1 ILE 198 HB -0.05 -0.09 -0.11 -0.04 1.89 1.59 1o68A1 ILE 198 HG12 -0.03 -0.01 -0.46 -0.04 1.49 0.95 1o68A1 ILE 198 HG13 -0.03 0.02 -0.29 -0.04 1.21 0.88 1o68A1 ILE 198 HG23 -0.01 -0.01 -0.43 -0.04 0.93 0.44 1o68A1 ILE 198 HD13 -0.01 0.07 -0.20 -0.04 0.88 0.70 1o68A1 GLY 199 H 0.00 0.69 0.25 -0.55 8.43 8.82 1o68A1 GLY 199 HA2 -0.04 0.19 1.02 -0.51 4.01 4.67 1o68A1 GLY 199 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 1o68A1 ILE 200 H -0.06 0.31 0.08 -0.55 8.25 8.03 1o68A1 ILE 200 HA 0.05 0.26 0.72 -0.75 4.18 4.45 1o68A1 ILE 200 HB 0.02 0.18 0.08 -0.04 1.89 2.13 1o68A1 ILE 200 HG12 -0.35 -0.11 -0.06 -0.04 1.49 0.92 1o68A1 ILE 200 HG13 0.16 0.09 0.17 -0.04 1.21 1.59 1o68A1 ILE 200 HG23 -0.10 -0.03 0.03 -0.04 0.93 0.79 1o68A1 ILE 200 HD13 0.19 -0.02 -0.07 -0.04 0.88 0.95 1o68A1 GLY 201 H 0.02 0.33 0.20 -0.55 8.43 8.43 1o68A1 GLY 201 HA2 0.03 0.20 0.44 -0.51 4.01 4.17 1o68A1 GLY 201 HA3 -0.41 -0.00 0.31 -0.51 4.01 3.40 1o68A1 ALA 202 H -0.02 0.12 -0.19 -0.55 8.40 7.76 1o68A1 ALA 202 HA 0.05 0.31 1.00 -0.75 4.34 4.95 1o68A1 ALA 202 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1o68A1 GLY 203 H -0.02 0.01 0.01 -0.55 8.43 7.89 1o68A1 GLY 203 HA2 -0.04 0.03 0.24 -0.51 4.01 3.74 1o68A1 GLY 203 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 1o68A1 ALA 204 H -0.03 0.07 0.09 -0.55 8.40 7.98 1o68A1 ALA 204 HA -0.05 0.24 0.58 -0.75 4.34 4.35 1o68A1 ALA 204 HB3 -0.04 0.05 0.01 -0.04 1.41 1.40 1o68A1 ASP 205 H -0.01 -0.04 -0.15 -0.55 8.40 7.65 1o68A1 ASP 205 HA -0.01 0.27 0.58 -0.75 4.63 4.72 1o68A1 ASP 205 HB2 -0.00 -0.07 0.06 -0.04 2.71 2.65 1o68A1 ASP 205 HB3 -0.00 0.07 0.19 -0.04 2.70 2.92 1o68A1 CYS 206 H -0.01 0.10 -0.68 -0.55 8.50 7.36 1o68A1 CYS 206 HA -0.01 0.12 0.62 -0.75 4.58 4.56 1o68A1 CYS 206 HB2 -0.01 0.17 -0.05 -0.04 2.97 3.04 1o68A1 CYS 206 HB3 -0.01 -0.06 -0.22 -0.04 2.97 2.64 1o68A1 ASP 207 H -0.01 0.11 0.19 -0.55 8.40 8.14 1o68A1 ASP 207 HA -0.01 0.14 0.48 -0.75 4.63 4.48 1o68A1 ASP 207 HB2 -0.01 0.11 0.30 -0.04 2.71 3.07 1o68A1 ASP 207 HB3 -0.01 0.10 0.22 -0.04 2.70 2.97 1o68A1 GLY 208 H -0.01 0.08 -0.14 -0.55 8.43 7.82 1o68A1 GLY 208 HA2 -0.01 0.07 0.54 -0.51 4.01 4.10 1o68A1 GLY 208 HA3 -0.01 0.07 0.48 -0.51 4.01 4.05 1o68A1 GLN 209 H 0.02 0.65 0.37 -0.55 8.47 8.97 1o68A1 GLN 209 HA 0.07 0.17 1.12 -0.75 4.36 4.97 1o68A1 GLN 209 HB2 0.11 0.00 0.03 -0.04 2.15 2.25 1o68A1 GLN 209 HB3 0.31 -0.05 -0.01 -0.04 2.02 2.24 1o68A1 GLN 209 HG2 0.04 0.01 -0.27 -0.04 2.40 2.14 1o68A1 GLN 209 HG3 0.15 0.06 -0.08 -0.04 2.39 2.48 1o68A1 GLN 209 HE21 -0.02 0.18 0.09 -0.04 6.97 7.18 1o68A1 GLN 209 HE22 -0.01 0.08 -0.10 -0.04 7.69 7.62 1o68A1 VAL 210 H 0.13 0.51 0.39 -0.55 8.24 8.73 1o68A1 VAL 210 HA 0.14 0.25 0.89 -0.75 4.13 4.65 1o68A1 VAL 210 HB 0.02 0.10 -0.24 -0.04 2.12 1.96 1o68A1 VAL 210 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.65 1o68A1 VAL 210 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1o68A1 LEU 211 H -0.02 0.41 0.29 -0.55 8.37 8.50 1o68A1 LEU 211 HA 0.11 0.04 0.60 -0.75 4.35 4.36 1o68A1 LEU 211 HB2 -0.33 0.05 0.06 -0.04 1.64 1.37 1o68A1 LEU 211 HB3 -0.05 0.04 0.14 -0.04 1.64 1.73 1o68A1 LEU 211 HG 0.23 0.05 -0.25 -0.04 1.64 1.63 1o68A1 LEU 211 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.80 1o68A1 LEU 211 HD23 0.34 0.02 0.22 -0.04 0.89 1.43 1o68A1 VAL 212 H 0.10 0.10 0.10 -0.55 8.24 7.98 1o68A1 VAL 212 HA 0.06 0.13 0.55 -0.75 4.13 4.12 1o68A1 VAL 212 HB 0.14 -0.06 0.09 -0.04 2.12 2.25 1o68A1 VAL 212 HG13 0.21 0.04 -0.06 -0.04 0.97 1.12 1o68A1 VAL 212 HG23 0.12 0.00 -0.01 -0.04 0.95 1.03 1o68A1 HIS 214 HA -0.19 -0.01 0.25 -0.75 4.63 3.93 1o68A1 HIS 214 HB2 0.08 -0.06 -0.15 -0.04 3.26 3.09 1o68A1 HIS 214 HB3 -0.52 -0.01 -0.10 -0.04 3.20 2.52 1o68A1 HIS 214 HD2 -0.24 0.05 -0.03 -0.04 6.97 6.70 1o68A1 HIS 214 HE1 0.21 -0.07 -0.07 -0.04 7.75 7.78 1o68A1 ASP 215 H 0.19 0.16 -1.02 -0.55 8.40 7.17 1o68A1 ASP 215 HA 0.24 0.01 0.32 -0.75 4.63 4.45 1o68A1 ASP 215 HB2 0.10 0.18 0.16 -0.04 2.71 3.11 1o68A1 ASP 215 HB3 0.07 -0.06 0.12 -0.04 2.70 2.78 1o68A1 LEU 217 HA -0.02 -0.10 0.24 -0.75 4.35 3.71 1o68A1 LEU 217 HB2 -0.17 0.01 -0.03 -0.04 1.64 1.41 1o68A1 LEU 217 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 1o68A1 LEU 217 HG -0.15 0.05 -0.02 -0.04 1.64 1.48 1o68A1 LEU 217 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 1o68A1 LEU 217 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1o68A1 GLY 218 H -0.01 0.56 -0.09 -0.55 8.43 8.33 1o68A1 GLY 218 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1o68A1 GLY 218 HA3 -0.01 -0.04 0.47 -0.51 4.01 3.91 1o68A1 ILE 219 H -0.14 0.61 -0.15 -0.55 8.25 8.02 1o68A1 ILE 219 HA -0.14 0.03 0.25 -0.75 4.18 3.56 1o68A1 ILE 219 HB -0.54 -0.02 -0.01 -0.04 1.89 1.28 1o68A1 ILE 219 HG12 -0.24 0.11 -0.07 -0.04 1.49 1.25 1o68A1 ILE 219 HG13 -0.37 -0.07 -0.02 -0.04 1.21 0.72 1o68A1 ILE 219 HG23 -0.28 -0.03 -0.07 -0.04 0.93 0.51 1o68A1 ILE 219 HD13 -0.13 -0.00 -0.16 -0.04 0.88 0.55 1o68A1 PHE 220 H -0.05 0.07 -0.25 -0.55 8.34 7.55 1o68A1 PHE 220 HA 0.01 0.12 0.68 -0.75 4.62 4.68 1o68A1 PHE 220 HB2 0.00 -0.03 -0.04 -0.04 3.15 3.04 1o68A1 PHE 220 HB3 0.00 0.05 0.02 -0.04 3.06 3.09 1o68A1 PHE 220 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1o68A1 PHE 220 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.18 1o68A1 PHE 220 HZ -0.11 0.02 -0.05 -0.04 7.32 7.15 1o68A1 PRO 221 HA 0.05 0.13 0.59 -0.51 4.44 4.69 1o68A1 PRO 221 HB2 0.04 -0.07 -0.02 -0.04 2.28 2.19 1o68A1 PRO 221 HB3 0.04 0.02 0.09 -0.04 2.02 2.14 1o68A1 PRO 221 HG2 0.07 -0.01 -0.07 -0.04 2.03 1.98 1o68A1 PRO 221 HG3 0.07 -0.00 0.04 -0.04 2.03 2.09 1o68A1 PRO 221 HD2 0.23 0.05 0.18 -0.04 3.68 4.09 1o68A1 PRO 221 HD3 0.14 0.19 0.20 -0.04 3.65 4.14 1o68A1 GLY 222 H 0.03 0.02 0.11 -0.55 8.43 8.05 1o68A1 GLY 222 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1o68A1 GLY 222 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 1o68A1 LYS 223 H 0.00 0.04 0.10 -0.55 8.42 8.01 1o68A1 THR 224 H -0.01 0.05 0.15 -0.55 8.28 7.93 1o68A1 THR 224 HA -0.01 0.05 0.33 -0.75 4.39 4.01 1o68A1 ALA 225 H -0.13 0.04 0.13 -0.55 8.40 7.90 1o68A1 ALA 225 HA -0.14 0.09 0.40 -0.75 4.34 3.93 1o68A1 ALA 225 HB3 -0.50 -0.01 0.11 -0.04 1.41 0.96 1o68A1 LYS 226 H -0.13 0.08 0.15 -0.55 8.42 7.96 1o68A1 LYS 226 HA -0.06 0.18 0.38 -0.75 4.32 4.07 1o68A1 PHE 227 H -0.65 -0.02 -0.16 -0.55 8.34 6.96 1o68A1 PHE 227 HA 0.05 0.21 0.53 -0.75 4.62 4.65 1o68A1 PHE 227 HB2 0.04 -0.11 0.27 -0.04 3.15 3.32 1o68A1 PHE 227 HB3 -0.11 0.03 0.10 -0.04 3.06 3.04 1o68A1 PHE 227 HD2 0.18 0.03 -0.09 -0.04 7.28 7.36 1o68A1 PHE 227 HE2 0.14 0.01 -0.02 -0.04 7.38 7.47 1o68A1 PHE 227 HZ 0.09 0.02 -0.03 -0.04 7.32 7.36 1o68A1 VAL 228 H -0.21 0.32 -0.62 -0.55 8.24 7.18 1o68A1 VAL 228 HA 0.17 0.15 0.89 -0.75 4.13 4.59 1o68A1 VAL 228 HB -0.13 0.05 0.02 -0.04 2.12 2.02 1o68A1 VAL 228 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 1o68A1 VAL 228 HG23 -0.24 -0.05 -0.04 -0.04 0.95 0.58 1o68A1 LYS 229 H -0.04 0.20 0.14 -0.55 8.42 8.17 1o68A1 LYS 229 HA -0.04 0.20 0.93 -0.75 4.32 4.66 1o68A1 LYS 229 HB2 -0.25 -0.02 -0.09 -0.04 1.87 1.47 1o68A1 LYS 229 HB3 -0.64 -0.01 -0.02 -0.04 1.79 1.09 1o68A1 LYS 229 HG2 -0.84 0.10 -0.58 -0.04 1.46 0.11 1o68A1 LYS 229 HG3 -0.20 -0.04 -0.04 -0.04 1.46 1.14 1o68A1 LYS 229 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.47 1o68A1 LYS 229 HD3 -1.14 -0.00 -0.16 -0.04 1.68 0.33 1o68A1 LYS 229 HE2 -0.57 0.11 -0.16 -0.04 2.99 2.32 1o68A1 LYS 229 HE3 -0.19 -0.02 -0.08 -0.04 2.99 2.66 1o68A1 ASN 230 H -0.12 0.14 0.06 -0.55 8.53 8.06 1o68A1 ASN 230 HA -0.05 0.14 0.48 -0.75 4.76 4.58 1o68A1 ASN 230 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.89 1o68A1 ASN 230 HB3 -0.07 -0.04 0.19 -0.04 2.79 2.83 1o68A1 ASN 230 HD21 -0.01 0.05 0.00 -0.04 7.03 7.04 1o68A1 ASN 230 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 1o68A1 PHE 231 H 0.11 0.23 0.02 -0.55 8.34 8.14 1o68A1 PHE 231 HA 0.04 0.19 0.46 -0.75 4.62 4.56 1o68A1 PHE 231 HB2 -0.10 0.01 0.04 -0.04 3.15 3.07 1o68A1 PHE 231 HB3 -0.06 0.10 0.12 -0.04 3.06 3.18 1o68A1 PHE 231 HD2 -0.11 0.06 -0.10 -0.04 7.28 7.09 1o68A1 PHE 231 HE2 -0.43 -0.02 -0.12 -0.04 7.38 6.77 1o68A1 PHE 231 HZ -0.41 -0.04 -0.09 -0.04 7.32 6.74 1o68A1 GLN 233 HA -0.00 -0.12 0.32 -0.75 4.36 3.80 1o68A1 GLN 233 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1o68A1 GLN 233 HB3 -0.03 0.10 0.00 -0.04 2.02 2.05 1o68A1 GLN 233 HG2 -0.04 -0.00 -0.21 -0.04 2.40 2.11 1o68A1 GLN 233 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 1o68A1 GLN 233 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1o68A1 GLN 233 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1o68A1 GLY 234 H -0.05 0.09 0.14 -0.55 8.43 8.07 1o68A1 GLY 234 HA2 -0.13 -0.07 0.32 -0.51 4.01 3.62 1o68A1 GLY 234 HA3 -0.23 0.18 0.59 -0.51 4.01 4.03 1o68A1 HIS 235 H 0.00 0.21 -0.09 -0.55 8.41 7.99 1o68A1 HIS 235 HA 0.02 0.12 0.79 -0.75 4.63 4.80 1o68A1 HIS 235 HB2 0.03 0.14 -0.06 -0.04 3.26 3.34 1o68A1 HIS 235 HB3 0.03 -0.25 0.01 -0.04 3.20 2.94 1o68A1 HIS 235 HD2 0.03 -0.12 -0.01 -0.04 6.97 6.83 1o68A1 HIS 235 HE1 0.13 -0.02 -0.06 -0.04 7.75 7.76 1o68A1 ASP 236 H 0.11 0.12 0.11 -0.55 8.40 8.19 1o68A1 ASP 236 HA 0.04 0.22 0.80 -0.75 4.63 4.93 1o68A1 ASP 236 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 1o68A1 ASP 236 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.61 1o68A1 SER 237 H 0.08 0.16 -0.02 -0.55 8.46 8.13 1o68A1 SER 237 HA 0.02 0.23 0.52 -0.75 4.49 4.52 1o68A1 SER 237 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1o68A1 SER 237 HB3 0.02 0.17 -0.09 -0.04 3.93 3.99 1o68A1 VAL 238 H 0.02 0.21 0.14 -0.55 8.24 8.06 1o68A1 VAL 238 HA 0.02 0.18 0.49 -0.75 4.13 4.07 1o68A1 VAL 238 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 1o68A1 VAL 238 HG13 0.13 0.03 -0.05 -0.04 0.97 1.04 1o68A1 VAL 238 HG23 0.08 0.02 0.04 -0.04 0.95 1.05 1o68A1 GLN 239 H 0.00 0.04 -0.07 -0.55 8.47 7.89 1o68A1 GLN 239 HA -0.01 0.18 0.41 -0.75 4.36 4.19 1o68A1 GLN 239 HB2 -0.01 -0.12 0.08 -0.04 2.15 2.07 1o68A1 GLN 239 HB3 -0.02 0.10 -0.03 -0.04 2.02 2.04 1o68A1 GLN 239 HG2 -0.02 0.08 0.02 -0.04 2.40 2.44 1o68A1 GLN 239 HG3 -0.02 0.09 0.05 -0.04 2.39 2.47 1o68A1 GLN 239 HE21 -0.04 -0.02 0.03 -0.04 6.97 6.90 1o68A1 GLN 239 HE22 -0.03 0.09 0.02 -0.04 7.69 7.72 1o68A1 ALA 240 H -0.01 -0.02 -0.29 -0.55 8.40 7.54 1o68A1 ALA 240 HA -0.06 0.11 0.38 -0.75 4.34 4.02 1o68A1 ALA 240 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 1o68A1 ALA 241 H -0.04 0.31 -0.24 -0.55 8.40 7.89 1o68A1 ALA 241 HA -0.27 0.23 0.39 -0.75 4.34 3.93 1o68A1 ALA 241 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1o68A1 VAL 242 H -0.07 0.50 -0.15 -0.55 8.24 7.97 1o68A1 VAL 242 HA -0.11 0.03 0.49 -0.75 4.13 3.79 1o68A1 VAL 242 HB -0.04 0.07 0.12 -0.04 2.12 2.23 1o68A1 VAL 242 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1o68A1 VAL 242 HG23 -0.06 0.02 0.01 -0.04 0.95 0.89 1o68A1 ARG 243 H -0.09 0.47 -0.06 -0.55 8.46 8.23 1o68A1 ARG 243 HA -0.07 0.22 0.52 -0.75 4.34 4.26 1o68A1 ARG 243 HB2 -0.08 -0.01 0.18 -0.04 1.90 1.95 1o68A1 ARG 243 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.68 1o68A1 ARG 243 HG2 -0.04 0.19 0.13 -0.04 1.67 1.91 1o68A1 ARG 243 HG3 -0.04 0.11 0.10 -0.04 1.67 1.80 1o68A1 ARG 243 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 1o68A1 ARG 243 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1o68A1 ALA 244 H -0.20 0.52 -0.26 -0.55 8.40 7.92 1o68A1 ALA 244 HA -0.05 -0.03 0.41 -0.75 4.34 3.92 1o68A1 ALA 244 HB3 -0.10 0.03 0.08 -0.04 1.41 1.37 1o68A1 TYR 245 H -0.29 0.42 -0.22 -0.55 8.29 7.65 1o68A1 TYR 245 HA -1.54 -0.04 0.42 -0.75 4.56 2.65 1o68A1 TYR 245 HB2 -1.41 -0.03 0.10 -0.04 3.06 1.67 1o68A1 TYR 245 HB3 -0.53 0.17 0.22 -0.04 2.98 2.80 1o68A1 TYR 245 HD2 -0.72 0.02 -0.04 -0.04 7.15 6.36 1o68A1 TYR 245 HE2 -0.15 0.01 -0.08 -0.04 6.85 6.59 1o68A1 VAL 246 H -0.18 0.61 -0.07 -0.55 8.24 8.05 1o68A1 VAL 246 HA -0.40 -0.01 0.33 -0.75 4.13 3.29 1o68A1 VAL 246 HB -0.11 0.10 0.17 -0.04 2.12 2.24 1o68A1 VAL 246 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 1o68A1 VAL 246 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1o68A1 ALA 247 H -0.14 0.59 -0.20 -0.55 8.40 8.10 1o68A1 ALA 247 HA -0.06 0.03 0.36 -0.75 4.34 3.91 1o68A1 ALA 247 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 1o68A1 GLU 248 H -0.11 0.60 -0.19 -0.55 8.60 8.35 1o68A1 GLU 248 HA 0.06 -0.02 0.51 -0.75 4.29 4.08 1o68A1 GLU 248 HB2 0.08 0.18 0.12 -0.04 2.09 2.43 1o68A1 GLU 248 HB3 0.28 -0.14 -0.14 -0.04 1.99 1.95 1o68A1 GLU 248 HG2 0.15 -0.08 -0.06 -0.04 2.34 2.31 1o68A1 GLU 248 HG3 0.24 0.20 0.00 -0.04 2.34 2.74 1o68A1 VAL 249 H -0.25 0.63 -0.02 -0.55 8.24 8.06 1o68A1 VAL 249 HA 0.02 0.22 0.51 -0.75 4.13 4.13 1o68A1 VAL 249 HB -0.33 0.12 0.11 -0.04 2.12 1.98 1o68A1 VAL 249 HG13 -0.10 0.02 -0.29 -0.04 0.97 0.56 1o68A1 VAL 249 HG23 -0.48 0.01 -0.02 -0.04 0.95 0.42 1o68A1 LYS 250 H -0.10 0.49 -0.21 -0.55 8.42 8.05 1o68A1 LYS 250 HA -0.04 0.08 0.55 -0.75 4.32 4.16 1o68A1 LYS 250 HB2 -0.06 0.08 0.13 -0.04 1.87 1.98 1o68A1 LYS 250 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 1o68A1 LYS 250 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 1o68A1 LYS 250 HG3 -0.07 0.02 -0.00 -0.04 1.46 1.36 1o68A1 LYS 250 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 1o68A1 LYS 250 HD3 -0.04 -0.10 0.00 -0.04 1.68 1.51 1o68A1 LYS 250 HE2 -0.07 -0.03 0.05 -0.04 2.99 2.90 1o68A1 LYS 250 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.87 1o68A1 ALA 251 H -0.01 0.29 -0.20 -0.55 8.40 7.93 1o68A1 ALA 251 HA 0.00 0.07 0.58 -0.75 4.34 4.24 1o68A1 ALA 251 HB3 0.02 -0.05 0.13 -0.04 1.41 1.47 1o68A1 LYS 252 H 0.01 0.30 -0.53 -0.55 8.42 7.64 1o68A1 LYS 252 HA 0.01 0.21 0.29 -0.75 4.32 4.08 1o68A1 LYS 252 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 1o68A1 LYS 252 HB3 0.00 -0.13 0.20 -0.04 1.79 1.82 1o68A1 THR 253 H 0.07 0.34 -0.08 -0.55 8.28 8.06 1o68A1 THR 253 HA 0.06 0.09 0.57 -0.75 4.39 4.36 1o68A1 THR 253 HB 0.11 -0.10 0.00 -0.04 4.32 4.29 1o68A1 THR 253 HG23 0.05 0.02 -0.12 -0.04 1.22 1.12 1o68A1 PHE 254 H 0.16 0.40 -0.22 -0.55 8.34 8.13 1o68A1 PHE 254 HA 0.13 -0.06 0.44 -0.75 4.62 4.37 1o68A1 PHE 254 HB2 0.24 -0.01 -0.13 -0.04 3.15 3.21 1o68A1 PHE 254 HB3 0.10 0.01 -0.17 -0.04 3.06 2.96 1o68A1 PHE 254 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.05 1o68A1 PHE 254 HE2 -0.33 0.00 -0.10 -0.04 7.38 6.91 1o68A1 PHE 254 HZ 0.05 0.11 0.13 -0.04 7.32 7.57 1o68A1 PRO 255 HA -1.53 0.03 0.28 -0.51 4.44 2.71 1o68A1 PRO 255 HB2 -0.25 0.03 -0.16 -0.04 2.28 1.86 1o68A1 PRO 255 HB3 -0.86 0.08 0.04 -0.04 2.02 1.24 1o68A1 PRO 255 HG2 -0.17 -0.10 -0.30 -0.04 2.03 1.41 1o68A1 PRO 255 HG3 -0.19 -0.04 -0.20 -0.04 2.03 1.56 1o68A1 PRO 255 HD2 -0.14 0.17 0.08 -0.04 3.68 3.74 1o68A1 PRO 255 HD3 -0.24 0.12 0.14 -0.04 3.65 3.62 1o68A1 ALA 256 H 0.59 0.07 0.07 -0.55 8.40 8.58 1o68A1 ALA 256 HA 0.01 0.29 0.69 -0.75 4.34 4.57 1o68A1 ALA 256 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1o68A1 ALA 257 H -0.04 0.21 0.13 -0.55 8.40 8.15 1o68A1 ALA 257 HA -0.05 0.05 0.26 -0.75 4.34 3.85 1o68A1 ALA 257 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1o68A1 GLU 258 H -0.19 0.05 -0.27 -0.55 8.60 7.65 1o68A1 GLU 258 HA -0.16 0.06 0.46 -0.75 4.29 3.90 1o68A1 GLU 258 HB2 -0.26 0.06 0.08 -0.04 2.09 1.92 1o68A1 GLU 258 HB3 -0.18 -0.05 0.08 -0.04 1.99 1.79 1o68A1 GLU 258 HG2 -0.41 -0.17 -0.06 -0.04 2.34 1.66 1o68A1 GLU 258 HG3 -1.33 0.13 -0.17 -0.04 2.34 0.92 1o68A1 HIS 259 H -0.23 0.53 -0.35 -0.55 8.41 7.81 1o68A1 HIS 259 HA -0.09 0.44 0.69 -0.75 4.63 4.92 1o68A1 HIS 259 HB2 -0.21 -0.05 0.02 -0.04 3.26 2.98 1o68A1 HIS 259 HB3 -0.03 0.02 0.16 -0.04 3.20 3.31 1o68A1 HIS 259 HD2 0.05 0.39 -0.20 -0.04 6.97 7.16 1o68A1 HIS 259 HE1 0.16 0.05 -0.03 -0.04 7.75 7.88 1o68A1 ILE 260 H -0.13 0.42 -0.33 -0.55 8.25 7.66 1o68A1 ILE 260 HA -0.14 0.11 0.90 -0.75 4.18 4.30 1o68A1 ILE 260 HB -0.05 0.07 -0.04 -0.04 1.89 1.83 1o68A1 ILE 260 HG12 -0.06 -0.11 -0.22 -0.04 1.49 1.06 1o68A1 ILE 260 HG13 -0.06 0.09 -0.46 -0.04 1.21 0.74 1o68A1 ILE 260 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1o68A1 ILE 260 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.51 1o68A1 PHE 261 H 0.08 0.17 -0.02 -0.55 8.34 8.01 1o68A1 PHE 261 HA 0.03 0.30 0.61 -0.75 4.62 4.81 1o68A1 PHE 261 HB2 0.02 0.05 -0.06 -0.04 3.15 3.12 1o68A1 PHE 261 HB3 0.03 -0.01 0.00 -0.04 3.06 3.03 1o68A1 PHE 261 HD2 0.03 0.12 -0.03 -0.04 7.28 7.36 1o68A1 PHE 261 HE2 0.10 -0.01 -0.00 -0.04 7.38 7.42 1o68A1 PHE 261 HZ 0.28 -0.06 -0.01 -0.04 7.32 7.49