============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 22 0.840 62.625 52.399 71.286 -99.200 -91.000 PHE 26 1.000 70.328 47.421 73.065 -99.200 -91.000 TYR 60 0.840 64.796 51.659 59.968 -99.200 -91.000 HIS 61 0.900 63.383 52.753 64.821 -99.200 -91.000 PHE 79 1.000 50.078 64.738 66.938 -99.200 -91.000 TYR 82 0.840 46.496 57.466 66.660 -99.200 -91.000 PHE 90 1.000 41.987 48.250 57.938 -99.200 -91.000 HIS 101 0.900 53.539 39.171 66.681 -99.200 -91.000 TRP 109 1.040 39.441 61.282 71.810 -99.200 -91.000 TRP6 109 1.020 39.943 61.619 74.095 -99.200 -91.000 PHE 115 1.000 36.791 50.868 60.339 -99.200 -91.000 HIS 125 0.900 49.681 55.427 76.491 -99.200 -91.000 PHE 134 1.000 54.435 69.981 72.533 -99.200 -91.000 HIS 149 0.900 39.891 53.014 74.002 -99.200 -91.000 HIS 193 0.900 66.948 53.515 74.457 -99.200 -91.000 PHE 198 1.000 67.265 58.715 77.776 -99.200 -91.000 PHE 205 1.000 56.949 57.621 85.284 -99.200 -91.000 PHE 209 1.000 64.443 47.027 87.294 -99.200 -91.000 HIS 212 0.900 70.413 44.018 88.738 -99.200 -91.000 TYR 222 0.840 60.688 45.542 83.500 -99.200 -91.000 PHE 231 1.000 59.444 48.977 88.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o66B1 SER 0 HA -0.00 -0.04 0.16 -0.75 4.49 3.86 1o66B1 SER 0 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.88 1o66B1 SER 0 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1o66B1 LEU 1 H -0.00 0.06 0.09 -0.55 8.37 7.98 1o66B1 LEU 1 HA 0.01 0.13 0.61 -0.75 4.35 4.34 1o66B1 LEU 1 HB2 -0.01 -0.12 0.09 -0.04 1.64 1.56 1o66B1 LEU 1 HB3 -0.00 0.15 0.03 -0.04 1.64 1.77 1o66B1 LEU 1 HG -0.00 -0.11 0.09 -0.04 1.64 1.58 1o66B1 LEU 1 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 1o66B1 LEU 1 HD23 0.02 0.01 0.05 -0.04 0.89 0.92 1o66B1 ILE 2 H 0.02 0.80 0.40 -0.55 8.25 8.92 1o66B1 ILE 2 HA 0.00 -0.04 0.65 -0.75 4.18 4.04 1o66B1 ILE 2 HB 0.03 0.07 0.30 -0.04 1.89 2.26 1o66B1 ILE 2 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 1o66B1 ILE 2 HG13 0.01 0.02 0.06 -0.04 1.21 1.25 1o66B1 ILE 2 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1o66B1 ILE 2 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1o66B1 THR 3 H -0.00 0.04 0.24 -0.55 8.28 8.01 1o66B1 THR 3 HA -0.01 0.37 0.90 -0.75 4.39 4.89 1o66B1 THR 3 HB -0.02 -0.08 0.18 -0.04 4.32 4.36 1o66B1 THR 3 HG23 -0.03 0.08 -0.18 -0.04 1.22 1.05 1o66B1 VAL 4 H -0.01 0.24 0.17 -0.55 8.24 8.09 1o66B1 VAL 4 HA 0.00 0.17 0.41 -0.75 4.13 3.96 1o66B1 VAL 4 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1o66B1 VAL 4 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1o66B1 VAL 4 HG23 0.00 0.04 0.07 -0.04 0.95 1.01 1o66B1 ASN 5 H -0.01 0.08 -0.12 -0.55 8.53 7.93 1o66B1 ASN 5 HA -0.01 0.10 0.41 -0.75 4.76 4.51 1o66B1 ASN 5 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 1o66B1 ASN 5 HB3 -0.01 0.00 0.03 -0.04 2.79 2.77 1o66B1 ASN 5 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1o66B1 ASN 5 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1o66B1 THR 6 H -0.01 0.05 -0.37 -0.55 8.28 7.41 1o66B1 THR 6 HA -0.01 0.01 0.42 -0.75 4.39 4.06 1o66B1 THR 6 HB -0.00 0.22 0.19 -0.04 4.32 4.69 1o66B1 THR 6 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1o66B1 LEU 7 H -0.00 0.35 -0.15 -0.55 8.37 8.02 1o66B1 LEU 7 HA -0.01 0.06 0.41 -0.75 4.35 4.06 1o66B1 LEU 7 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 1o66B1 LEU 7 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1o66B1 LEU 7 HG 0.00 0.17 0.01 -0.04 1.64 1.78 1o66B1 LEU 7 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1o66B1 LEU 7 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1o66B1 GLN 8 H -0.00 0.35 -0.13 -0.55 8.47 8.14 1o66B1 GLN 8 HA -0.00 0.09 0.52 -0.75 4.36 4.21 1o66B1 GLN 8 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.24 1o66B1 GLN 8 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 1o66B1 GLN 8 HG2 -0.00 0.05 0.07 -0.04 2.40 2.48 1o66B1 GLN 8 HG3 -0.00 0.41 0.13 -0.04 2.39 2.89 1o66B1 GLN 8 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.83 1o66B1 GLN 8 HE22 -0.00 0.10 0.00 -0.04 7.69 7.75 1o66B1 LYS 9 H -0.01 0.47 -0.18 -0.55 8.42 8.15 1o66B1 LYS 9 HA -0.01 -0.05 0.30 -0.75 4.32 3.82 1o66B1 LYS 9 HB2 -0.01 0.20 0.20 -0.04 1.87 2.22 1o66B1 LYS 9 HB3 -0.01 -0.11 0.14 -0.04 1.79 1.77 1o66B1 LYS 9 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.35 1o66B1 LYS 9 HG3 -0.01 0.29 0.11 -0.04 1.46 1.81 1o66B1 LYS 11 HA -0.01 -0.05 0.36 -0.75 4.32 3.87 1o66B1 LYS 11 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.98 1o66B1 LYS 11 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 1o66B1 LYS 11 HG2 -0.01 -0.05 -0.27 -0.04 1.46 1.10 1o66B1 LYS 11 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.35 1o66B1 LYS 11 HD2 -0.01 -0.12 -0.34 -0.04 1.69 1.18 1o66B1 LYS 11 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1o66B1 LYS 11 HE2 -0.00 0.17 -0.22 -0.04 2.99 2.89 1o66B1 LYS 11 HE3 -0.00 -0.13 -0.08 -0.04 2.99 2.74 1o66B1 ALA 12 H -0.01 0.60 -0.66 -0.55 8.40 7.78 1o66B1 ALA 12 HA -0.00 0.01 0.46 -0.75 4.34 4.06 1o66B1 ALA 12 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1o66B1 ALA 13 H -0.01 0.47 0.34 -0.55 8.40 8.65 1o66B1 ALA 13 HA -0.00 0.05 0.67 -0.75 4.34 4.30 1o66B1 ALA 13 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1o66B1 GLY 14 H -0.01 0.32 -0.38 -0.55 8.43 7.82 1o66B1 GLY 14 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 1o66B1 GLY 14 HA3 -0.01 0.01 0.49 -0.51 4.01 4.00 1o66B1 GLU 15 H -0.01 0.04 -0.30 -0.55 8.60 7.78 1o66B1 GLU 15 HA -0.01 0.06 0.57 -0.75 4.29 4.15 1o66B1 GLU 15 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 1o66B1 GLU 15 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 1o66B1 GLU 15 HG2 -0.01 0.00 -0.10 -0.04 2.34 2.20 1o66B1 GLU 15 HG3 -0.01 -0.08 -0.19 -0.04 2.34 2.03 1o66B1 LYS 16 H -0.02 0.12 0.19 -0.55 8.42 8.16 1o66B1 LYS 16 HA -0.02 0.31 0.45 -0.75 4.32 4.31 1o66B1 LYS 16 HB2 -0.03 -0.12 -0.06 -0.04 1.87 1.62 1o66B1 LYS 16 HB3 -0.03 -0.06 -0.11 -0.04 1.79 1.55 1o66B1 LYS 16 HG2 -0.02 -0.00 0.13 -0.04 1.46 1.53 1o66B1 LYS 16 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 1o66B1 LYS 16 HD2 -0.02 0.01 -0.16 -0.04 1.69 1.48 1o66B1 LYS 16 HD3 -0.02 -0.01 -0.20 -0.04 1.68 1.41 1o66B1 LYS 16 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1o66B1 LYS 16 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1o66B1 ILE 17 H -0.02 0.55 0.56 -0.55 8.25 8.79 1o66B1 ILE 17 HA -0.02 0.11 0.75 -0.75 4.18 4.26 1o66B1 ILE 17 HB -0.01 -0.10 0.13 -0.04 1.89 1.87 1o66B1 ILE 17 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1o66B1 ILE 17 HG13 -0.01 0.23 0.12 -0.04 1.21 1.50 1o66B1 ILE 17 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1o66B1 ILE 17 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1o66B1 ALA 18 H -0.02 0.21 0.18 -0.55 8.40 8.22 1o66B1 ALA 18 HA -0.02 0.23 0.81 -0.75 4.34 4.60 1o66B1 ALA 18 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1o66B1 LEU 20 HA -0.12 -0.13 0.42 -0.75 4.35 3.77 1o66B1 LEU 20 HB2 -0.10 0.02 -0.01 -0.04 1.64 1.52 1o66B1 LEU 20 HB3 -0.18 0.10 -0.01 -0.04 1.64 1.51 1o66B1 LEU 20 HG -0.22 -0.02 -0.05 -0.04 1.64 1.31 1o66B1 LEU 20 HD13 -0.27 0.00 -0.06 -0.04 0.93 0.57 1o66B1 LEU 20 HD23 -0.69 -0.05 0.04 -0.04 0.89 0.15 1o66B1 THR 21 H -0.12 0.19 0.33 -0.55 8.28 8.14 1o66B1 THR 21 HA -0.16 0.23 0.77 -0.75 4.39 4.48 1o66B1 THR 21 HB -0.29 -0.02 0.17 -0.04 4.32 4.14 1o66B1 THR 21 HG23 0.03 -0.00 -0.01 -0.04 1.22 1.20 1o66B1 ALA 22 H -0.44 0.56 0.18 -0.55 8.40 8.15 1o66B1 ALA 22 HA -0.40 0.01 0.61 -0.75 4.34 3.80 1o66B1 ALA 22 HB3 -0.12 0.05 -0.17 -0.04 1.41 1.13 1o66B1 TYR 23 H -0.10 -0.01 0.16 -0.55 8.29 7.78 1o66B1 TYR 23 HA 0.05 0.26 0.86 -0.75 4.56 4.98 1o66B1 TYR 23 HB2 0.03 -0.00 -0.05 -0.04 3.06 3.00 1o66B1 TYR 23 HB3 -0.23 0.00 0.12 -0.04 2.98 2.83 1o66B1 TYR 23 HD2 0.03 0.07 -0.07 -0.04 7.15 7.13 1o66B1 TYR 23 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1o66B1 GLU 24 H 0.13 0.04 0.16 -0.55 8.60 8.38 1o66B1 GLU 24 HA 0.13 0.26 0.85 -0.75 4.29 4.77 1o66B1 GLU 24 HB2 0.35 -0.08 0.06 -0.04 2.09 2.38 1o66B1 GLU 24 HB3 0.17 -0.09 0.06 -0.04 1.99 2.09 1o66B1 GLU 24 HG2 0.21 0.11 -0.02 -0.04 2.34 2.60 1o66B1 GLU 24 HG3 0.28 -0.03 -0.30 -0.04 2.34 2.26 1o66B1 SER 25 H 0.03 0.17 0.06 -0.55 8.46 8.18 1o66B1 SER 25 HA 0.00 0.21 0.33 -0.75 4.49 4.28 1o66B1 SER 25 HB2 -0.03 0.24 0.11 -0.04 3.95 4.24 1o66B1 SER 25 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 1o66B1 SER 26 H -0.00 0.04 -0.07 -0.55 8.46 7.88 1o66B1 SER 26 HA -0.08 0.15 0.40 -0.75 4.49 4.20 1o66B1 SER 26 HB2 -0.25 0.04 0.01 -0.04 3.95 3.71 1o66B1 SER 26 HB3 -0.10 0.02 0.09 -0.04 3.93 3.90 1o66B1 PHE 27 H 0.10 0.02 -0.21 -0.55 8.34 7.70 1o66B1 PHE 27 HA -0.05 0.05 0.45 -0.75 4.62 4.31 1o66B1 PHE 27 HB2 -0.04 -0.09 0.08 -0.04 3.15 3.06 1o66B1 PHE 27 HB3 -0.09 0.13 0.00 -0.04 3.06 3.06 1o66B1 PHE 27 HD2 -0.04 -0.02 0.01 -0.04 7.28 7.19 1o66B1 PHE 27 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 1o66B1 PHE 27 HZ -0.06 0.01 -0.01 -0.04 7.32 7.21 1o66B1 ALA 28 H 0.07 0.30 -0.28 -0.55 8.40 7.95 1o66B1 ALA 28 HA -0.00 0.07 0.34 -0.75 4.34 3.99 1o66B1 ALA 28 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1o66B1 ALA 29 H -0.01 0.38 -0.19 -0.55 8.40 8.03 1o66B1 ALA 29 HA -0.02 0.20 0.42 -0.75 4.34 4.18 1o66B1 ALA 29 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.45 1o66B1 LEU 30 H -0.03 0.34 -0.25 -0.55 8.37 7.88 1o66B1 LEU 30 HA -0.03 -0.04 0.26 -0.75 4.35 3.78 1o66B1 LEU 30 HB2 -0.09 -0.03 0.09 -0.04 1.64 1.57 1o66B1 LEU 30 HB3 0.01 0.18 0.16 -0.04 1.64 1.95 1o66B1 LEU 30 HG -0.02 -0.07 0.05 -0.04 1.64 1.56 1o66B1 LEU 30 HD13 -0.04 -0.06 -0.04 -0.04 0.93 0.75 1o66B1 LEU 30 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1o66B1 ASP 32 HA -0.01 0.09 0.39 -0.75 4.63 4.35 1o66B1 ASP 32 HB2 -0.01 0.21 0.20 -0.04 2.71 3.06 1o66B1 ASP 32 HB3 -0.01 0.08 0.15 -0.04 2.70 2.87 1o66B1 ASP 33 H -0.01 0.69 -0.55 -0.55 8.40 7.97 1o66B1 ASP 33 HA -0.01 -0.01 0.47 -0.75 4.63 4.33 1o66B1 ASP 33 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.76 1o66B1 ASP 33 HB3 -0.02 0.11 0.14 -0.04 2.70 2.89 1o66B1 ALA 34 H -0.01 0.43 0.23 -0.55 8.40 8.50 1o66B1 ALA 34 HA -0.01 0.05 0.65 -0.75 4.34 4.27 1o66B1 ALA 34 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.33 1o66B1 GLY 35 H -0.01 0.47 -0.40 -0.55 8.43 7.95 1o66B1 GLY 35 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1o66B1 GLY 35 HA3 -0.02 0.10 0.68 -0.51 4.01 4.26 1o66B1 VAL 36 H -0.01 0.03 -0.14 -0.55 8.24 7.57 1o66B1 VAL 36 HA 0.02 0.01 0.48 -0.75 4.13 3.88 1o66B1 VAL 36 HB -0.01 0.05 0.06 -0.04 2.12 2.18 1o66B1 VAL 36 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1o66B1 VAL 36 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.74 1o66B1 GLU 37 H 0.01 0.38 0.24 -0.55 8.60 8.69 1o66B1 GLU 37 HA -0.00 0.14 0.58 -0.75 4.29 4.25 1o66B1 GLU 37 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.21 1o66B1 GLU 37 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1o66B1 GLU 37 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1o66B1 GLU 37 HG3 -0.01 0.12 -0.16 -0.04 2.34 2.24 1o66B1 LEU 39 HA -0.06 0.20 0.31 -0.75 4.35 4.04 1o66B1 LEU 39 HB2 -0.07 0.01 0.00 -0.04 1.64 1.54 1o66B1 LEU 39 HB3 -0.07 -0.11 -0.14 -0.04 1.64 1.28 1o66B1 LEU 39 HG -0.03 -0.00 -0.19 -0.04 1.64 1.37 1o66B1 LEU 39 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 1o66B1 LEU 39 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1o66B1 LEU 40 H -0.07 0.61 0.16 -0.55 8.37 8.52 1o66B1 LEU 40 HA -0.03 0.31 0.87 -0.75 4.35 4.74 1o66B1 LEU 40 HB2 -0.03 0.09 -0.11 -0.04 1.64 1.54 1o66B1 LEU 40 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.47 1o66B1 LEU 40 HG 0.02 -0.21 -0.38 -0.04 1.64 1.03 1o66B1 LEU 40 HD13 -0.00 0.08 -0.28 -0.04 0.93 0.69 1o66B1 LEU 40 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 1o66B1 VAL 41 H -0.02 0.86 0.28 -0.55 8.24 8.81 1o66B1 VAL 41 HA 0.04 0.27 0.73 -0.75 4.13 4.42 1o66B1 VAL 41 HB 0.04 -0.06 0.24 -0.04 2.12 2.29 1o66B1 VAL 41 HG13 0.14 -0.03 -0.13 -0.04 0.97 0.91 1o66B1 VAL 41 HG23 -0.01 0.07 -0.10 -0.04 0.95 0.87 1o66B1 GLY 42 H 0.20 0.27 0.03 -0.55 8.43 8.38 1o66B1 GLY 42 HA2 0.08 0.15 0.66 -0.51 4.01 4.39 1o66B1 GLY 42 HA3 0.12 -0.01 0.23 -0.51 4.01 3.85 1o66B1 ASP 43 H 0.08 0.22 0.09 -0.55 8.40 8.24 1o66B1 ASP 43 HA 0.02 0.17 0.42 -0.75 4.63 4.50 1o66B1 ASP 43 HB2 0.06 0.05 0.16 -0.04 2.71 2.95 1o66B1 ASP 43 HB3 0.08 0.12 0.01 -0.04 2.70 2.88 1o66B1 SER 44 H 0.07 0.05 -0.70 -0.55 8.46 7.33 1o66B1 SER 44 HA -0.01 0.04 0.33 -0.75 4.49 4.10 1o66B1 SER 44 HB2 0.06 0.06 -0.00 -0.04 3.95 4.03 1o66B1 SER 44 HB3 0.07 -0.01 -0.00 -0.04 3.93 3.95 1o66B1 LEU 45 H -0.19 0.43 -0.49 -0.55 8.37 7.58 1o66B1 LEU 45 HA -0.83 0.06 0.38 -0.75 4.35 3.19 1o66B1 LEU 45 HB2 -0.77 -0.06 0.07 -0.04 1.64 0.84 1o66B1 LEU 45 HB3 -1.11 0.08 0.06 -0.04 1.64 0.63 1o66B1 LEU 45 HG -0.16 -0.06 0.01 -0.04 1.64 1.39 1o66B1 LEU 45 HD13 -0.16 -0.02 -0.25 -0.04 0.93 0.46 1o66B1 LEU 45 HD23 -0.25 0.03 -0.05 -0.04 0.89 0.59 1o66B1 GLY 46 H -0.11 0.59 -0.48 -0.55 8.43 7.89 1o66B1 GLY 46 HA2 -0.06 -0.01 0.23 -0.51 4.01 3.66 1o66B1 GLY 46 HA3 -0.04 0.09 0.23 -0.51 4.01 3.78 1o66B1 ALA 48 HA 0.12 -0.02 0.21 -0.75 4.34 3.89 1o66B1 ALA 48 HB3 -0.46 -0.03 -0.04 -0.04 1.41 0.84 1o66B1 VAL 49 H -0.29 0.48 0.01 -0.55 8.24 7.88 1o66B1 VAL 49 HA -0.11 0.18 0.91 -0.75 4.13 4.35 1o66B1 VAL 49 HB -0.30 0.09 0.13 -0.04 2.12 2.00 1o66B1 VAL 49 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 1o66B1 VAL 49 HG23 -0.43 -0.02 -0.06 -0.04 0.95 0.40 1o66B1 GLN 50 H -0.11 0.52 0.05 -0.55 8.47 8.38 1o66B1 GLN 50 HA -0.00 0.11 0.62 -0.75 4.36 4.34 1o66B1 GLN 50 HB2 -0.03 0.20 0.14 -0.04 2.15 2.42 1o66B1 GLN 50 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.01 1o66B1 GLN 50 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.33 1o66B1 GLN 50 HG3 -0.05 0.07 -0.07 -0.04 2.39 2.30 1o66B1 GLN 50 HE21 0.06 -0.10 0.00 -0.04 6.97 6.89 1o66B1 GLN 50 HE22 0.10 0.04 -0.03 -0.04 7.69 7.75 1o66B1 GLY 51 H -0.03 0.11 -0.15 -0.55 8.43 7.82 1o66B1 GLY 51 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 1o66B1 GLY 51 HA3 0.01 0.03 0.35 -0.51 4.01 3.90 1o66B1 ARG 52 H -0.02 0.48 -0.11 -0.55 8.46 8.26 1o66B1 ARG 52 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1o66B1 ARG 52 HB2 -0.01 0.19 0.07 -0.04 1.90 2.11 1o66B1 ARG 52 HB3 0.01 -0.23 0.15 -0.04 1.80 1.69 1o66B1 ARG 52 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1o66B1 ARG 52 HG3 -0.00 0.07 -0.14 -0.04 1.67 1.56 1o66B1 ARG 52 HD2 0.00 0.02 0.01 -0.04 3.22 3.20 1o66B1 ARG 52 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 1o66B1 LYS 53 H 0.02 0.07 0.15 -0.55 8.42 8.10 1o66B1 LYS 53 HA -0.02 0.20 0.56 -0.75 4.32 4.31 1o66B1 LYS 53 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 1o66B1 LYS 53 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1o66B1 LYS 53 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1o66B1 LYS 53 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1o66B1 SER 54 H 0.02 0.18 -0.08 -0.55 8.46 8.04 1o66B1 SER 54 HA -0.04 0.21 0.53 -0.75 4.49 4.43 1o66B1 SER 54 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.02 1o66B1 SER 54 HB3 0.10 0.08 -0.23 -0.04 3.93 3.84 1o66B1 THR 55 H -0.02 0.18 0.09 -0.55 8.28 7.97 1o66B1 THR 55 HA 0.00 0.19 0.70 -0.75 4.39 4.53 1o66B1 THR 55 HB 0.04 0.03 0.04 -0.04 4.32 4.39 1o66B1 THR 55 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1o66B1 LEU 56 H 0.00 0.01 -0.13 -0.55 8.37 7.71 1o66B1 LEU 56 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1o66B1 LEU 56 HB2 -0.07 -0.02 0.06 -0.04 1.64 1.57 1o66B1 LEU 56 HB3 -0.27 0.04 -0.02 -0.04 1.64 1.36 1o66B1 LEU 56 HG -1.20 0.00 0.11 -0.04 1.64 0.51 1o66B1 LEU 56 HD13 -0.03 -0.02 0.07 -0.04 0.93 0.90 1o66B1 LEU 56 HD23 -0.45 0.02 0.03 -0.04 0.89 0.45 1o66B1 PRO 57 HA 0.07 0.11 0.46 -0.51 4.44 4.57 1o66B1 PRO 57 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 1o66B1 PRO 57 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1o66B1 PRO 57 HG2 0.02 0.01 0.00 -0.04 2.03 2.02 1o66B1 PRO 57 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1o66B1 PRO 57 HD2 0.02 0.29 -0.23 -0.04 3.68 3.73 1o66B1 PRO 57 HD3 0.02 -0.09 -0.08 -0.04 3.65 3.47 1o66B1 VAL 58 H 0.07 0.30 -0.39 -0.55 8.24 7.67 1o66B1 VAL 58 HA 0.05 -0.04 0.43 -0.75 4.13 3.82 1o66B1 VAL 58 HB 0.08 0.03 0.15 -0.04 2.12 2.34 1o66B1 VAL 58 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1o66B1 VAL 58 HG23 0.01 -0.00 0.11 -0.04 0.95 1.03 1o66B1 SER 59 H 0.07 0.02 0.22 -0.55 8.46 8.21 1o66B1 SER 59 HA 0.08 0.30 0.83 -0.75 4.49 4.95 1o66B1 SER 59 HB2 0.04 -0.07 0.17 -0.04 3.95 4.06 1o66B1 SER 59 HB3 0.05 0.15 0.08 -0.04 3.93 4.17 1o66B1 LEU 60 H 0.05 0.14 0.16 -0.55 8.37 8.18 1o66B1 LEU 60 HA 0.06 0.19 0.46 -0.75 4.35 4.31 1o66B1 LEU 60 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 1o66B1 LEU 60 HB3 0.04 -0.09 0.13 -0.04 1.64 1.68 1o66B1 LEU 60 HG 0.03 0.03 -0.10 -0.04 1.64 1.57 1o66B1 LEU 60 HD13 0.04 0.05 0.10 -0.04 0.93 1.07 1o66B1 LEU 60 HD23 0.02 0.00 0.05 -0.04 0.89 0.93 1o66B1 ARG 61 H 0.04 -0.03 -0.07 -0.55 8.46 7.85 1o66B1 ARG 61 HA 0.05 0.15 0.39 -0.75 4.34 4.17 1o66B1 ARG 61 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 1o66B1 ARG 61 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 1o66B1 ARG 61 HG2 0.00 0.01 -0.17 -0.04 1.67 1.47 1o66B1 ARG 61 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 1o66B1 ARG 61 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 1o66B1 ARG 61 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1o66B1 ASP 62 H 0.07 -0.05 -0.41 -0.55 8.40 7.47 1o66B1 ASP 62 HA 0.13 0.03 0.25 -0.75 4.63 4.29 1o66B1 ASP 62 HB2 0.11 0.24 0.14 -0.04 2.71 3.16 1o66B1 ASP 62 HB3 0.19 0.01 0.10 -0.04 2.70 2.95 1o66B1 CYS 64 HA 0.05 -0.01 0.31 -0.75 4.58 4.18 1o66B1 CYS 64 HB2 0.06 -0.03 0.10 -0.04 2.97 3.06 1o66B1 CYS 64 HB3 0.05 -0.02 -0.04 -0.04 2.97 2.91 1o66B1 TYR 65 H 0.18 0.62 -0.79 -0.55 8.29 7.74 1o66B1 TYR 65 HA -0.04 0.00 0.44 -0.75 4.56 4.21 1o66B1 TYR 65 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.06 1o66B1 TYR 65 HB3 -0.10 0.11 0.21 -0.04 2.98 3.16 1o66B1 TYR 65 HD2 -0.41 0.03 0.01 -0.04 7.15 6.74 1o66B1 TYR 65 HE2 -0.16 -0.02 -0.01 -0.04 6.85 6.62 1o66B1 HIS 66 H 0.15 0.62 0.27 -0.55 8.41 8.90 1o66B1 HIS 66 HA -0.19 0.02 0.52 -0.75 4.63 4.22 1o66B1 HIS 66 HB2 0.09 0.08 0.09 -0.04 3.26 3.48 1o66B1 HIS 66 HB3 0.11 -0.02 0.10 -0.04 3.20 3.34 1o66B1 HIS 66 HD2 0.16 0.14 0.10 -0.04 6.97 7.33 1o66B1 HIS 66 HE1 0.16 -0.05 0.01 -0.04 7.75 7.83 1o66B1 THR 67 H 0.07 0.18 -0.36 -0.55 8.28 7.62 1o66B1 THR 67 HA 0.01 0.02 0.32 -0.75 4.39 4.00 1o66B1 THR 67 HB 0.02 0.15 0.07 -0.04 4.32 4.52 1o66B1 THR 67 HG23 -0.02 0.08 -0.33 -0.04 1.22 0.91 1o66B1 GLU 68 H -0.05 0.51 -0.12 -0.55 8.60 8.39 1o66B1 GLU 68 HA -0.04 0.31 0.50 -0.75 4.29 4.31 1o66B1 GLU 68 HB2 -0.10 0.04 0.20 -0.04 2.09 2.19 1o66B1 GLU 68 HB3 -0.04 -0.12 0.08 -0.04 1.99 1.86 1o66B1 GLU 68 HG2 -0.00 0.10 0.17 -0.04 2.34 2.56 1o66B1 GLU 68 HG3 -0.00 0.33 0.21 -0.04 2.34 2.83 1o66B1 CYS 69 H -0.21 0.41 -0.22 -0.55 8.50 7.94 1o66B1 CYS 69 HA -0.13 -0.02 0.43 -0.75 4.58 4.12 1o66B1 CYS 69 HB2 -0.15 0.22 0.16 -0.04 2.97 3.16 1o66B1 CYS 69 HB3 -0.10 -0.29 0.01 -0.04 2.97 2.54 1o66B1 VAL 70 H -0.03 0.70 -0.16 -0.55 8.24 8.20 1o66B1 VAL 70 HA -0.01 -0.11 0.14 -0.75 4.13 3.39 1o66B1 VAL 70 HB -0.02 0.17 0.02 -0.04 2.12 2.25 1o66B1 VAL 70 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 1o66B1 VAL 70 HG23 0.02 0.03 -0.34 -0.04 0.95 0.61 1o66B1 ALA 71 H -0.05 0.59 -0.31 -0.55 8.40 8.09 1o66B1 ALA 71 HA -0.05 0.07 0.36 -0.75 4.34 3.96 1o66B1 ALA 71 HB3 -0.03 0.04 0.14 -0.04 1.41 1.51 1o66B1 ARG 72 H -0.04 0.34 -0.38 -0.55 8.46 7.83 1o66B1 ARG 72 HA -0.02 0.11 0.59 -0.75 4.34 4.27 1o66B1 ARG 72 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 1o66B1 ARG 72 HB3 -0.02 -0.13 0.12 -0.04 1.80 1.73 1o66B1 ARG 72 HG2 -0.02 0.01 0.02 -0.04 1.67 1.65 1o66B1 ARG 72 HG3 -0.03 0.28 0.10 -0.04 1.67 1.98 1o66B1 ARG 72 HD2 -0.02 -0.09 0.03 -0.04 3.22 3.10 1o66B1 ARG 72 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 1o66B1 GLY 73 H -0.02 0.37 -0.30 -0.55 8.43 7.94 1o66B1 GLY 73 HA2 -0.02 0.07 0.85 -0.51 4.01 4.41 1o66B1 GLY 73 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1o66B1 ALA 74 H -0.02 0.37 0.02 -0.55 8.40 8.22 1o66B1 ALA 74 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1o66B1 ALA 74 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 1o66B1 LYS 75 H -0.00 -0.01 0.10 -0.55 8.42 7.96 1o66B1 LYS 75 HA 0.01 0.23 0.92 -0.75 4.32 4.72 1o66B1 ASN 76 H 0.01 0.05 0.16 -0.55 8.53 8.20 1o66B1 ASN 76 HA 0.02 0.14 0.78 -0.75 4.76 4.95 1o66B1 ASN 76 HB2 0.00 0.03 0.06 -0.04 2.88 2.93 1o66B1 ASN 76 HB3 0.01 0.27 -0.00 -0.04 2.79 3.02 1o66B1 ASN 76 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.86 1o66B1 ASN 76 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.76 1o66B1 ALA 77 H 0.01 -0.14 0.02 -0.55 8.40 7.75 1o66B1 ALA 77 HA 0.02 0.21 0.37 -0.75 4.34 4.18 1o66B1 ALA 77 HB3 -0.01 0.06 -0.13 -0.04 1.41 1.29 1o66B1 ILE 79 HA -0.11 0.14 0.28 -0.75 4.18 3.73 1o66B1 ILE 79 HB -0.49 0.02 0.18 -0.04 1.89 1.55 1o66B1 ILE 79 HG12 -0.14 -0.07 -0.21 -0.04 1.49 1.04 1o66B1 ILE 79 HG13 -0.28 0.13 -0.18 -0.04 1.21 0.84 1o66B1 ILE 79 HG23 -0.11 -0.04 -0.27 -0.04 0.93 0.47 1o66B1 ILE 79 HD13 -0.18 0.02 -0.11 -0.04 0.88 0.56 1o66B1 VAL 80 H -0.05 0.74 0.27 -0.55 8.24 8.65 1o66B1 VAL 80 HA -0.02 0.18 0.90 -0.75 4.13 4.44 1o66B1 VAL 80 HB -0.03 -0.10 -0.05 -0.04 2.12 1.91 1o66B1 VAL 80 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.58 1o66B1 VAL 80 HG23 -0.01 0.05 -0.29 -0.04 0.95 0.66 1o66B1 SER 81 H -0.02 0.31 0.17 -0.55 8.46 8.37 1o66B1 SER 81 HA 0.01 0.22 1.09 -0.75 4.49 5.06 1o66B1 SER 81 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 1o66B1 SER 81 HB3 0.01 0.05 -0.00 -0.04 3.93 3.95 1o66B1 ASP 82 H 0.03 0.51 0.23 -0.55 8.40 8.62 1o66B1 ASP 82 HA -0.03 0.08 0.59 -0.75 4.63 4.52 1o66B1 ASP 82 HB2 0.05 0.02 0.18 -0.04 2.71 2.92 1o66B1 ASP 82 HB3 0.04 0.02 -0.23 -0.04 2.70 2.49 1o66B1 LEU 83 H -0.16 0.65 0.34 -0.55 8.37 8.65 1o66B1 LEU 83 HA -0.04 0.15 0.54 -0.75 4.35 4.25 1o66B1 LEU 83 HB2 -0.79 -0.04 0.21 -0.04 1.64 0.98 1o66B1 LEU 83 HB3 -0.35 -0.11 -0.04 -0.04 1.64 1.11 1o66B1 LEU 83 HG -0.17 0.10 -0.05 -0.04 1.64 1.48 1o66B1 LEU 83 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.53 1o66B1 LEU 83 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1o66B1 PRO 84 HA 0.18 -0.01 0.50 -0.51 4.44 4.60 1o66B1 PRO 84 HB2 0.14 0.31 -0.18 -0.04 2.28 2.51 1o66B1 PRO 84 HB3 0.11 0.03 -0.15 -0.04 2.02 1.96 1o66B1 PRO 84 HG2 0.11 -0.12 -0.11 -0.04 2.03 1.88 1o66B1 PRO 84 HG3 0.09 0.07 -0.45 -0.04 2.03 1.70 1o66B1 PRO 84 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 1o66B1 PRO 84 HD3 0.06 0.42 0.16 -0.04 3.65 4.25 1o66B1 PHE 85 H 0.32 0.14 0.14 -0.55 8.34 8.39 1o66B1 PHE 85 HA 0.12 -0.08 0.42 -0.75 4.62 4.33 1o66B1 PHE 85 HB2 0.09 -0.07 0.15 -0.04 3.15 3.29 1o66B1 PHE 85 HB3 0.07 0.26 0.25 -0.04 3.06 3.59 1o66B1 PHE 85 HD2 0.04 0.07 -0.01 -0.04 7.28 7.34 1o66B1 PHE 85 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1o66B1 PHE 85 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1o66B1 GLY 86 H -0.70 0.03 0.21 -0.55 8.43 7.42 1o66B1 GLY 86 HA2 -0.52 -0.05 0.39 -0.51 4.01 3.33 1o66B1 GLY 86 HA3 -0.27 0.24 0.65 -0.51 4.01 4.12 1o66B1 ALA 87 H 0.03 0.62 -0.26 -0.55 8.40 8.24 1o66B1 ALA 87 HA 0.01 0.15 0.74 -0.75 4.34 4.49 1o66B1 ALA 87 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 1o66B1 TYR 88 H -0.15 -0.13 -0.09 -0.55 8.29 7.38 1o66B1 TYR 88 HA 0.01 0.22 0.72 -0.75 4.56 4.75 1o66B1 TYR 88 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 1o66B1 TYR 88 HB3 0.02 0.12 -0.22 -0.04 2.98 2.86 1o66B1 TYR 88 HD2 0.02 0.05 -0.22 -0.04 7.15 6.96 1o66B1 TYR 88 HE2 0.05 0.07 -0.19 -0.04 6.85 6.74 1o66B1 GLN 89 H -0.51 -0.04 0.01 -0.55 8.47 7.38 1o66B1 GLN 89 HA -0.18 0.24 0.51 -0.75 4.36 4.18 1o66B1 GLN 89 HB2 -0.33 -0.02 0.02 -0.04 2.15 1.79 1o66B1 GLN 89 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 1o66B1 GLN 89 HG2 -0.30 0.07 0.02 -0.04 2.40 2.15 1o66B1 GLN 89 HG3 -1.29 0.06 -0.08 -0.04 2.39 1.04 1o66B1 GLN 89 HE21 -0.51 -0.12 0.12 -0.04 6.97 6.41 1o66B1 GLN 89 HE22 -0.12 0.10 0.02 -0.04 7.69 7.64 1o66B1 GLN 90 H -0.11 0.07 -0.35 -0.55 8.47 7.54 1o66B1 GLN 90 HA -0.06 0.08 0.41 -0.75 4.36 4.04 1o66B1 GLN 90 HB2 -0.07 0.03 0.04 -0.04 2.15 2.11 1o66B1 GLN 90 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1o66B1 GLN 90 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.22 1o66B1 GLN 90 HG3 -0.04 0.00 0.04 -0.04 2.39 2.35 1o66B1 GLN 90 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 1o66B1 GLN 90 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1o66B1 SER 91 H -0.01 0.28 -0.14 -0.55 8.46 8.04 1o66B1 SER 91 HA -0.03 0.19 0.41 -0.75 4.49 4.31 1o66B1 SER 91 HB2 -0.07 -0.03 0.15 -0.04 3.95 3.97 1o66B1 SER 91 HB3 -0.03 0.24 -0.15 -0.04 3.93 3.94 1o66B1 LYS 92 H -0.12 0.21 0.14 -0.55 8.42 8.10 1o66B1 LYS 92 HA 0.01 0.15 0.45 -0.75 4.32 4.17 1o66B1 LYS 92 HB2 -0.44 0.15 0.06 -0.04 1.87 1.60 1o66B1 LYS 92 HB3 -0.15 0.01 0.04 -0.04 1.79 1.65 1o66B1 LYS 92 HG2 -0.32 -0.08 0.11 -0.04 1.46 1.13 1o66B1 LYS 92 HG3 -0.91 0.00 -0.04 -0.04 1.46 0.46 1o66B1 LYS 92 HD2 -1.14 0.09 -0.02 -0.04 1.69 0.59 1o66B1 LYS 92 HD3 -0.24 0.06 -0.05 -0.04 1.68 1.41 1o66B1 LYS 92 HE2 -0.10 0.06 0.00 -0.04 2.99 2.91 1o66B1 LYS 92 HE3 -0.14 -0.03 0.01 -0.04 2.99 2.78 1o66B1 GLU 93 H -0.17 0.03 -0.18 -0.55 8.60 7.72 1o66B1 GLU 93 HA 0.13 0.19 0.43 -0.75 4.29 4.28 1o66B1 GLU 93 HB2 -0.02 -0.08 0.03 -0.04 2.09 1.98 1o66B1 GLU 93 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 1o66B1 GLU 93 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1o66B1 GLU 93 HG3 -0.04 0.10 0.01 -0.04 2.34 2.38 1o66B1 GLN 94 H 0.03 0.02 -0.27 -0.55 8.47 7.70 1o66B1 GLN 94 HA 0.08 0.07 0.42 -0.75 4.36 4.18 1o66B1 GLN 94 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 1o66B1 GLN 94 HB3 0.03 -0.02 0.05 -0.04 2.02 2.03 1o66B1 GLN 94 HG2 0.06 0.26 -0.15 -0.04 2.40 2.52 1o66B1 GLN 94 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 1o66B1 GLN 94 HE21 -0.05 0.20 0.01 -0.04 6.97 7.08 1o66B1 GLN 94 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1o66B1 ALA 95 H 0.11 0.41 -0.15 -0.55 8.40 8.23 1o66B1 ALA 95 HA 0.18 0.01 0.49 -0.75 4.34 4.26 1o66B1 ALA 95 HB3 0.20 0.09 0.11 -0.04 1.41 1.77 1o66B1 PHE 96 H 0.34 0.42 -0.22 -0.55 8.34 8.33 1o66B1 PHE 96 HA 0.12 0.11 0.39 -0.75 4.62 4.49 1o66B1 PHE 96 HB2 0.41 0.05 0.07 -0.04 3.15 3.64 1o66B1 PHE 96 HB3 0.27 0.01 0.16 -0.04 3.06 3.46 1o66B1 PHE 96 HD2 0.07 0.00 -0.05 -0.04 7.28 7.26 1o66B1 PHE 96 HE2 -0.00 0.06 -0.03 -0.04 7.38 7.37 1o66B1 PHE 96 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 1o66B1 ALA 97 H 0.18 0.40 -0.15 -0.55 8.40 8.28 1o66B1 ALA 97 HA -0.14 0.03 0.42 -0.75 4.34 3.89 1o66B1 ALA 97 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 1o66B1 ALA 98 H 0.03 0.55 -0.08 -0.55 8.40 8.35 1o66B1 ALA 98 HA -0.01 -0.03 0.48 -0.75 4.34 4.03 1o66B1 ALA 98 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1o66B1 ALA 99 H -0.04 0.66 -0.06 -0.55 8.40 8.40 1o66B1 ALA 99 HA -0.05 -0.02 0.38 -0.75 4.34 3.90 1o66B1 ALA 99 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1o66B1 ALA 100 H -0.34 0.55 -0.21 -0.55 8.40 7.86 1o66B1 ALA 100 HA -0.20 0.09 0.39 -0.75 4.34 3.87 1o66B1 ALA 100 HB3 -0.47 -0.01 0.09 -0.04 1.41 0.98 1o66B1 GLU 101 H -0.10 0.30 -0.27 -0.55 8.60 7.99 1o66B1 GLU 101 HA -0.03 -0.02 0.46 -0.75 4.29 3.94 1o66B1 GLU 101 HB2 -0.02 0.16 0.17 -0.04 2.09 2.35 1o66B1 GLU 101 HB3 -0.00 -0.10 0.02 -0.04 1.99 1.87 1o66B1 GLU 101 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.25 1o66B1 GLU 101 HG3 -0.03 0.29 0.13 -0.04 2.34 2.68 1o66B1 LEU 102 H -0.04 0.36 -0.20 -0.55 8.37 7.95 1o66B1 LEU 102 HA 0.00 -0.03 0.32 -0.75 4.35 3.90 1o66B1 LEU 102 HB2 -0.02 0.22 0.16 -0.04 1.64 1.96 1o66B1 LEU 102 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.60 1o66B1 LEU 102 HG -0.00 0.09 0.04 -0.04 1.64 1.72 1o66B1 LEU 102 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1o66B1 LEU 102 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.84 1o66B1 ALA 104 HA 0.00 -0.10 0.34 -0.75 4.34 3.83 1o66B1 ALA 104 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1o66B1 ALA 105 H -0.00 0.44 -1.54 -0.55 8.40 6.75 1o66B1 ALA 105 HA 0.01 -0.04 0.50 -0.75 4.34 4.05 1o66B1 ALA 105 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 1o66B1 GLY 106 H 0.01 0.22 0.08 -0.55 8.43 8.19 1o66B1 GLY 106 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 1o66B1 GLY 106 HA3 -0.02 0.15 0.90 -0.51 4.01 4.53 1o66B1 ALA 107 H -0.00 0.43 0.11 -0.55 8.40 8.39 1o66B1 ALA 107 HA -0.10 0.08 0.42 -0.75 4.34 3.99 1o66B1 ALA 107 HB3 -0.01 -0.05 0.08 -0.04 1.41 1.39 1o66B1 HIS 108 H -0.02 0.76 0.30 -0.55 8.41 8.90 1o66B1 HIS 108 HA -0.01 0.13 0.72 -0.75 4.63 4.72 1o66B1 HIS 108 HB2 -0.01 0.22 0.13 -0.04 3.26 3.56 1o66B1 HIS 108 HB3 -0.01 -0.15 0.08 -0.04 3.20 3.08 1o66B1 HIS 108 HD2 -0.01 0.09 -0.45 -0.04 6.97 6.55 1o66B1 HIS 108 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1o66B1 VAL 110 HA -0.03 -0.03 0.38 -0.75 4.13 3.70 1o66B1 VAL 110 HB -0.06 -0.06 0.03 -0.04 2.12 2.00 1o66B1 VAL 110 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.92 1o66B1 VAL 110 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.75 1o66B1 LYS 111 H -0.05 0.46 0.18 -0.55 8.42 8.45 1o66B1 LYS 111 HA -0.06 0.35 1.11 -0.75 4.32 4.97 1o66B1 LYS 111 HB2 -0.03 0.05 -0.20 -0.04 1.87 1.66 1o66B1 LYS 111 HB3 -0.02 -0.15 -0.10 -0.04 1.79 1.48 1o66B1 LYS 111 HG2 0.05 -0.14 -0.31 -0.04 1.46 1.01 1o66B1 LYS 111 HG3 -0.01 0.23 -0.06 -0.04 1.46 1.58 1o66B1 LYS 111 HD2 -0.06 -0.02 -0.22 -0.04 1.69 1.36 1o66B1 LYS 111 HD3 -0.04 0.07 -0.23 -0.04 1.68 1.44 1o66B1 LYS 111 HE2 -0.01 0.00 -0.19 -0.04 2.99 2.76 1o66B1 LYS 111 HE3 0.04 -0.03 -0.19 -0.04 2.99 2.77 1o66B1 LEU 112 H -0.09 0.63 0.35 -0.55 8.37 8.71 1o66B1 LEU 112 HA -0.36 0.09 0.86 -0.75 4.35 4.18 1o66B1 LEU 112 HB2 -0.15 -0.05 -0.01 -0.04 1.64 1.39 1o66B1 LEU 112 HB3 -0.33 0.06 -0.14 -0.04 1.64 1.19 1o66B1 LEU 112 HG -0.10 0.11 -0.03 -0.04 1.64 1.58 1o66B1 LEU 112 HD13 -0.04 -0.02 -0.34 -0.04 0.93 0.49 1o66B1 LEU 112 HD23 0.03 0.00 -0.21 -0.04 0.89 0.66 1o66B1 GLU 113 H 0.16 0.12 0.14 -0.55 8.60 8.47 1o66B1 GLU 113 HA -0.03 0.38 1.08 -0.75 4.29 4.96 1o66B1 GLU 113 HB2 0.15 -0.09 0.06 -0.04 2.09 2.17 1o66B1 GLU 113 HB3 -0.08 -0.00 0.01 -0.04 1.99 1.87 1o66B1 GLU 113 HG2 -0.24 0.14 -0.15 -0.04 2.34 2.05 1o66B1 GLU 113 HG3 0.04 0.00 -0.16 -0.04 2.34 2.18 1o66B1 GLY 114 H -0.09 0.57 0.24 -0.55 8.43 8.61 1o66B1 GLY 114 HA2 -0.12 -0.11 0.35 -0.51 4.01 3.61 1o66B1 GLY 114 HA3 -0.35 0.17 0.75 -0.51 4.01 4.08 1o66B1 GLY 115 H -3.04 0.01 0.10 -0.55 8.43 4.95 1o66B1 GLY 115 HA2 -0.28 0.24 0.62 -0.51 4.01 4.08 1o66B1 GLY 115 HA3 -0.58 -0.08 0.44 -0.51 4.01 3.28 1o66B1 VAL 116 H -0.10 0.09 0.15 -0.55 8.24 7.84 1o66B1 VAL 116 HA -0.25 0.16 0.36 -0.75 4.13 3.64 1o66B1 VAL 116 HB 0.13 -0.08 0.06 -0.04 2.12 2.19 1o66B1 VAL 116 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1o66B1 VAL 116 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1o66B1 TRP 117 H 0.22 -0.07 -0.42 -0.55 7.97 7.15 1o66B1 TRP 117 HA -0.01 0.09 0.24 -0.75 4.62 4.19 1o66B1 TRP 117 HB2 0.00 0.03 0.08 -0.04 3.23 3.30 1o66B1 TRP 117 HB3 0.01 -0.05 0.04 -0.04 3.23 3.19 1o66B1 TRP 117 HD1 0.02 0.04 0.02 -0.04 7.22 7.25 1o66B1 TRP 117 HE1 0.04 0.06 0.03 -0.04 10.20 10.28 1o66B1 TRP 117 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1o66B1 TRP 117 HZ2 0.05 0.10 0.05 -0.04 7.44 7.60 1o66B1 TRP 117 HZ3 0.03 0.04 0.07 -0.04 7.13 7.23 1o66B1 TRP 117 HH2 0.04 0.10 0.06 -0.04 7.19 7.35 1o66B1 ALA 119 HA -0.26 -0.01 0.19 -0.75 4.34 3.50 1o66B1 ALA 119 HB3 -0.27 0.02 -0.05 -0.04 1.41 1.08 1o66B1 GLU 120 H -0.02 0.28 0.07 -0.55 8.60 8.38 1o66B1 GLU 120 HA 0.03 0.10 0.46 -0.75 4.29 4.13 1o66B1 GLU 120 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1o66B1 GLU 120 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 1o66B1 GLU 120 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.08 1o66B1 GLU 120 HG3 0.03 0.03 0.07 -0.04 2.34 2.44 1o66B1 THR 121 H 0.05 0.19 -0.09 -0.55 8.28 7.89 1o66B1 THR 121 HA 0.11 0.01 0.47 -0.75 4.39 4.23 1o66B1 THR 121 HB 0.12 0.05 -0.05 -0.04 4.32 4.40 1o66B1 THR 121 HG23 0.17 0.02 -0.15 -0.04 1.22 1.23 1o66B1 THR 122 H 0.11 0.08 -0.32 -0.55 8.28 7.60 1o66B1 THR 122 HA 0.11 0.05 0.26 -0.75 4.39 4.06 1o66B1 THR 122 HB 0.14 0.16 0.09 -0.04 4.32 4.67 1o66B1 THR 122 HG23 0.11 0.04 -0.26 -0.04 1.22 1.07 1o66B1 GLU 123 H 0.08 0.42 -0.19 -0.55 8.60 8.37 1o66B1 GLU 123 HA 0.06 0.32 0.44 -0.75 4.29 4.36 1o66B1 GLU 123 HB2 0.04 -0.02 0.17 -0.04 2.09 2.25 1o66B1 GLU 123 HB3 0.08 -0.04 0.14 -0.04 1.99 2.14 1o66B1 GLU 123 HG2 0.06 -0.05 -0.16 -0.04 2.34 2.14 1o66B1 GLU 123 HG3 0.03 0.12 0.09 -0.04 2.34 2.54 1o66B1 PHE 124 H 0.23 0.35 -0.19 -0.55 8.34 8.17 1o66B1 PHE 124 HA -0.01 -0.03 0.37 -0.75 4.62 4.19 1o66B1 PHE 124 HB2 0.02 0.00 0.17 -0.04 3.15 3.30 1o66B1 PHE 124 HB3 0.05 0.08 0.14 -0.04 3.06 3.29 1o66B1 PHE 124 HD2 0.03 0.06 -0.06 -0.04 7.28 7.27 1o66B1 PHE 124 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.21 1o66B1 PHE 124 HZ -0.12 -0.06 -0.03 -0.04 7.32 7.08 1o66B1 LEU 125 H 0.20 0.43 -0.23 -0.55 8.37 8.23 1o66B1 LEU 125 HA 0.17 -0.03 0.45 -0.75 4.35 4.19 1o66B1 LEU 125 HB2 0.11 0.08 0.07 -0.04 1.64 1.86 1o66B1 LEU 125 HB3 0.13 0.05 -0.08 -0.04 1.64 1.70 1o66B1 LEU 125 HG 0.22 0.17 -0.04 -0.04 1.64 1.96 1o66B1 LEU 125 HD13 0.09 -0.03 -0.18 -0.04 0.93 0.77 1o66B1 LEU 125 HD23 0.37 -0.07 -0.19 -0.04 0.89 0.96 1o66B1 GLN 126 H 0.06 0.49 -0.03 -0.55 8.47 8.44 1o66B1 GLN 126 HA 0.03 0.11 0.07 -0.75 4.36 3.81 1o66B1 GLN 126 HB2 0.02 -0.07 0.10 -0.04 2.15 2.15 1o66B1 GLN 126 HB3 0.03 -0.04 0.05 -0.04 2.02 2.03 1o66B1 GLN 126 HG2 0.04 0.06 0.02 -0.04 2.40 2.47 1o66B1 GLN 126 HG3 0.03 0.27 0.19 -0.04 2.39 2.83 1o66B1 GLN 126 HE21 0.01 -0.18 0.01 -0.04 6.97 6.76 1o66B1 GLN 126 HE22 0.02 0.39 0.14 -0.04 7.69 8.20 1o66B1 ARG 128 HA -0.10 -0.17 0.32 -0.75 4.34 3.63 1o66B1 ARG 128 HB2 -0.14 0.16 0.18 -0.04 1.90 2.05 1o66B1 ARG 128 HB3 -0.11 -0.11 0.19 -0.04 1.80 1.73 1o66B1 ARG 128 HG2 -0.40 -0.13 0.11 -0.04 1.67 1.21 1o66B1 ARG 128 HG3 -0.42 0.04 0.16 -0.04 1.67 1.41 1o66B1 ARG 128 HD2 -1.25 0.20 0.07 -0.04 3.22 2.21 1o66B1 ARG 128 HD3 -1.40 -0.09 0.05 -0.04 3.22 1.73 1o66B1 GLY 129 H -0.01 0.52 0.06 -0.55 8.43 8.46 1o66B1 GLY 129 HA2 0.01 -0.06 0.35 -0.51 4.01 3.79 1o66B1 GLY 129 HA3 0.03 0.01 0.60 -0.51 4.01 4.13 1o66B1 ILE 130 H 0.06 0.52 -0.37 -0.55 8.25 7.90 1o66B1 ILE 130 HA 0.03 0.25 0.85 -0.75 4.18 4.56 1o66B1 ILE 130 HB 0.10 -0.08 -0.11 -0.04 1.89 1.75 1o66B1 ILE 130 HG12 0.03 0.08 -0.23 -0.04 1.49 1.32 1o66B1 ILE 130 HG13 0.14 0.05 -0.34 -0.04 1.21 1.02 1o66B1 ILE 130 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 1o66B1 ILE 130 HD13 -0.05 -0.06 -0.17 -0.04 0.88 0.56 1o66B1 PRO 131 HA 0.02 -0.04 0.48 -0.51 4.44 4.38 1o66B1 PRO 131 HB2 0.02 0.12 0.17 -0.04 2.28 2.54 1o66B1 PRO 131 HB3 0.01 -0.10 0.10 -0.04 2.02 1.99 1o66B1 PRO 131 HG2 0.01 0.12 0.12 -0.04 2.03 2.24 1o66B1 PRO 131 HG3 0.01 -0.08 0.02 -0.04 2.03 1.94 1o66B1 PRO 131 HD2 0.03 0.17 0.18 -0.04 3.68 4.02 1o66B1 PRO 131 HD3 0.02 0.40 0.13 -0.04 3.65 4.15 1o66B1 VAL 132 H 0.01 0.04 0.26 -0.55 8.24 8.00 1o66B1 VAL 132 HA -0.01 0.54 1.13 -0.75 4.13 5.04 1o66B1 VAL 132 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1o66B1 VAL 132 HG13 -0.03 -0.06 -0.30 -0.04 0.97 0.54 1o66B1 VAL 132 HG23 0.04 0.07 -0.17 -0.04 0.95 0.85 1o66B1 CYS 133 H -0.04 0.86 0.37 -0.55 8.50 9.15 1o66B1 CYS 133 HA -0.05 0.19 0.87 -0.75 4.58 4.83 1o66B1 CYS 133 HB2 -0.03 0.08 -0.16 -0.04 2.97 2.82 1o66B1 CYS 133 HB3 -0.04 -0.04 0.02 -0.04 2.97 2.86 1o66B1 ALA 134 H -0.11 0.70 0.28 -0.55 8.40 8.73 1o66B1 ALA 134 HA -0.25 0.13 0.84 -0.75 4.34 4.31 1o66B1 ALA 134 HB3 -0.62 0.01 0.06 -0.04 1.41 0.82 1o66B1 HIS 135 H -0.05 0.72 0.36 -0.55 8.41 8.90 1o66B1 HIS 135 HA -0.08 0.25 0.77 -0.75 4.63 4.81 1o66B1 HIS 135 HB2 -0.06 -0.00 -0.09 -0.04 3.26 3.07 1o66B1 HIS 135 HB3 -0.05 -0.09 0.08 -0.04 3.20 3.10 1o66B1 HIS 135 HD2 -0.03 0.34 -0.30 -0.04 6.97 6.94 1o66B1 HIS 135 HE1 -0.00 -0.10 -0.08 -0.04 7.75 7.52 1o66B1 ILE 136 H 0.10 0.80 0.29 -0.55 8.25 8.89 1o66B1 ILE 136 HA 0.02 0.05 0.87 -0.75 4.18 4.37 1o66B1 ILE 136 HB 0.03 -0.19 0.05 -0.04 1.89 1.74 1o66B1 ILE 136 HG12 0.01 0.17 -0.04 -0.04 1.49 1.59 1o66B1 ILE 136 HG13 0.03 0.01 -0.40 -0.04 1.21 0.81 1o66B1 ILE 136 HG23 -0.01 0.04 -0.30 -0.04 0.93 0.61 1o66B1 ILE 136 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.75 1o66B1 GLY 137 H 0.05 0.02 0.09 -0.55 8.43 8.05 1o66B1 GLY 137 HA2 0.05 -0.10 0.28 -0.51 4.01 3.73 1o66B1 GLY 137 HA3 0.05 0.38 0.75 -0.51 4.01 4.68 1o66B1 LEU 138 H 0.04 0.84 0.23 -0.55 8.37 8.93 1o66B1 LEU 138 HA 0.03 -0.02 0.59 -0.75 4.35 4.20 1o66B1 LEU 138 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 1o66B1 LEU 138 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1o66B1 LEU 138 HG 0.01 -0.05 -0.27 -0.04 1.64 1.29 1o66B1 LEU 138 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1o66B1 LEU 138 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1o66B1 THR 139 H 0.00 0.18 0.05 -0.55 8.28 7.97 1o66B1 THR 139 HA -0.27 0.31 0.73 -0.75 4.39 4.40 1o66B1 THR 139 HB -0.12 -0.11 -0.06 -0.04 4.32 3.98 1o66B1 THR 139 HG23 -0.23 0.04 -0.28 -0.04 1.22 0.72 1o66B1 PRO 140 HA -0.04 0.09 0.32 -0.51 4.44 4.29 1o66B1 PRO 140 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1o66B1 PRO 140 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1o66B1 PRO 140 HG2 0.08 0.05 -0.00 -0.04 2.03 2.12 1o66B1 PRO 140 HG3 0.03 0.07 -0.01 -0.04 2.03 2.08 1o66B1 PRO 140 HD2 -0.10 0.08 0.12 -0.04 3.68 3.74 1o66B1 PRO 140 HD3 -0.00 0.53 0.20 -0.04 3.65 4.34 1o66B1 GLN 141 H 0.01 0.15 -0.39 -0.55 8.47 7.69 1o66B1 GLN 141 HA -0.01 0.03 0.43 -0.75 4.36 4.05 1o66B1 GLN 141 HB2 0.16 0.04 -0.01 -0.04 2.15 2.29 1o66B1 GLN 141 HB3 0.34 0.00 0.03 -0.04 2.02 2.35 1o66B1 GLN 141 HG2 0.25 -0.02 0.01 -0.04 2.40 2.59 1o66B1 GLN 141 HG3 0.13 -0.03 -0.05 -0.04 2.39 2.39 1o66B1 GLN 141 HE21 0.23 0.33 0.03 -0.04 6.97 7.52 1o66B1 GLN 141 HE22 0.17 -0.08 -0.03 -0.04 7.69 7.71 1o66B1 SER 142 H 0.02 0.63 -0.30 -0.55 8.46 8.27 1o66B1 SER 142 HA 0.07 0.15 0.86 -0.75 4.49 4.81 1o66B1 SER 142 HB2 0.07 -0.06 0.17 -0.04 3.95 4.09 1o66B1 SER 142 HB3 0.13 -0.02 -0.01 -0.04 3.93 3.99 1o66B1 VAL 143 H -0.08 0.39 -0.33 -0.55 8.24 7.67 1o66B1 VAL 143 HA -0.10 0.08 0.30 -0.75 4.13 3.65 1o66B1 VAL 143 HB -0.18 0.09 0.17 -0.04 2.12 2.16 1o66B1 VAL 143 HG13 -0.71 -0.01 -0.03 -0.04 0.97 0.18 1o66B1 VAL 143 HG23 -0.27 0.00 -0.02 -0.04 0.95 0.63 1o66B1 PHE 144 H 0.01 0.03 -0.32 -0.55 8.34 7.51 1o66B1 PHE 144 HA -0.03 0.13 0.52 -0.75 4.62 4.49 1o66B1 PHE 144 HB2 -0.07 -0.02 -0.02 -0.04 3.15 3.01 1o66B1 PHE 144 HB3 -0.04 -0.01 0.05 -0.04 3.06 3.01 1o66B1 PHE 144 HD2 -0.10 0.02 -0.00 -0.04 7.28 7.17 1o66B1 PHE 144 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.19 1o66B1 PHE 144 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 1o66B1 ALA 145 H 0.06 0.25 -0.45 -0.55 8.40 7.72 1o66B1 ALA 145 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1o66B1 ALA 145 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1o66B1 GLY 155 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1o66B1 GLY 155 HA3 0.01 0.01 0.23 -0.51 4.01 3.74 1o66B1 GLY 156 H 0.01 0.17 0.15 -0.55 8.43 8.21 1o66B1 GLY 156 HA2 0.02 0.13 0.54 -0.51 4.01 4.18 1o66B1 GLY 156 HA3 0.02 0.07 0.35 -0.51 4.01 3.95 1o66B1 LYS 157 H 0.02 0.15 0.03 -0.55 8.42 8.07 1o66B1 LYS 157 HA 0.04 0.09 0.42 -0.75 4.32 4.11 1o66B1 LYS 157 HB2 0.03 0.06 -0.00 -0.04 1.87 1.92 1o66B1 LYS 157 HB3 0.03 0.02 0.23 -0.04 1.79 2.02 1o66B1 LYS 157 HG2 0.02 0.02 0.09 -0.04 1.46 1.54 1o66B1 LYS 157 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 1o66B1 LYS 157 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1o66B1 LYS 157 HD3 0.02 0.01 0.13 -0.04 1.68 1.80 1o66B1 LYS 157 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 1o66B1 LYS 157 HE3 0.01 0.04 0.04 -0.04 2.99 3.05 1o66B1 ALA 158 H 0.02 0.18 -0.32 -0.55 8.40 7.73 1o66B1 ALA 158 HA 0.02 0.05 0.37 -0.75 4.34 4.02 1o66B1 ALA 158 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1o66B1 GLN 159 H 0.02 0.36 -0.17 -0.55 8.47 8.14 1o66B1 GLN 159 HA 0.02 0.06 0.41 -0.75 4.36 4.09 1o66B1 GLN 159 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 1o66B1 GLN 159 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1o66B1 GLN 159 HG2 0.02 -0.00 0.00 -0.04 2.40 2.37 1o66B1 GLN 159 HG3 0.02 -0.02 -0.12 -0.04 2.39 2.22 1o66B1 GLN 159 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 1o66B1 GLN 159 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 1o66B1 ALA 160 H 0.03 0.48 -0.25 -0.55 8.40 8.12 1o66B1 ALA 160 HA 0.05 0.00 0.43 -0.75 4.34 4.07 1o66B1 ALA 160 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 1o66B1 LEU 161 H 0.04 0.61 -0.09 -0.55 8.37 8.38 1o66B1 LEU 161 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 1o66B1 LEU 161 HB2 0.04 -0.01 0.10 -0.04 1.64 1.72 1o66B1 LEU 161 HB3 0.03 0.12 0.13 -0.04 1.64 1.88 1o66B1 LEU 161 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 1o66B1 LEU 161 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1o66B1 LEU 161 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1o66B1 LEU 162 H 0.02 0.51 -0.13 -0.55 8.37 8.22 1o66B1 LEU 162 HA 0.02 0.06 0.41 -0.75 4.35 4.08 1o66B1 LEU 162 HB2 0.01 0.03 0.09 -0.04 1.64 1.74 1o66B1 LEU 162 HB3 0.02 0.07 0.15 -0.04 1.64 1.83 1o66B1 LEU 162 HG 0.01 -0.02 -0.14 -0.04 1.64 1.46 1o66B1 LEU 162 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1o66B1 LEU 162 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1o66B1 ASN 163 H 0.02 0.60 -0.17 -0.55 8.53 8.44 1o66B1 ASN 163 HA 0.01 0.03 0.44 -0.75 4.76 4.48 1o66B1 ASN 163 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 1o66B1 ASN 163 HB3 0.02 -0.07 0.05 -0.04 2.79 2.74 1o66B1 ASN 163 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 1o66B1 ASN 163 HD22 0.03 -0.07 -0.08 -0.04 7.74 7.57 1o66B1 ASP 164 H 0.03 0.45 -0.19 -0.55 8.40 8.14 1o66B1 ASP 164 HA -0.05 -0.08 0.45 -0.75 4.63 4.20 1o66B1 ASP 164 HB2 0.03 0.18 0.21 -0.04 2.71 3.08 1o66B1 ASP 164 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1o66B1 ALA 165 H 0.03 0.55 -0.12 -0.55 8.40 8.31 1o66B1 ALA 165 HA 0.07 0.05 0.37 -0.75 4.34 4.07 1o66B1 ALA 165 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 1o66B1 LYS 166 H 0.01 0.59 -0.07 -0.55 8.42 8.39 1o66B1 LYS 166 HA 0.01 0.05 0.42 -0.75 4.32 4.04 1o66B1 LYS 166 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 1o66B1 LYS 166 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 1o66B1 LYS 166 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1o66B1 LYS 166 HG3 0.01 0.19 0.07 -0.04 1.46 1.70 1o66B1 ALA 167 H -0.03 0.54 -0.22 -0.55 8.40 8.13 1o66B1 ALA 167 HA -0.06 -0.01 0.40 -0.75 4.34 3.91 1o66B1 ALA 167 HB3 -0.16 0.02 0.13 -0.04 1.41 1.36 1o66B1 HIS 168 H -0.04 0.50 -0.12 -0.55 8.41 8.20 1o66B1 HIS 168 HA -0.03 0.02 0.45 -0.75 4.63 4.32 1o66B1 HIS 168 HB2 -0.04 0.12 0.13 -0.04 3.26 3.43 1o66B1 HIS 168 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 1o66B1 HIS 168 HD2 -0.10 0.00 -0.10 -0.04 6.97 6.73 1o66B1 HIS 168 HE1 -0.12 -0.09 -0.14 -0.04 7.75 7.35 1o66B1 ASP 169 H 0.06 0.54 -0.14 -0.55 8.40 8.30 1o66B1 ASP 169 HA 0.03 0.11 0.42 -0.75 4.63 4.43 1o66B1 ASP 169 HB2 0.02 0.07 0.12 -0.04 2.71 2.89 1o66B1 ASP 169 HB3 0.02 0.05 0.19 -0.04 2.70 2.92 1o66B1 ASP 170 H 0.00 0.73 -0.05 -0.55 8.40 8.53 1o66B1 ASP 170 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1o66B1 ASP 170 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 1o66B1 ASP 170 HB3 -0.00 -0.09 0.04 -0.04 2.70 2.61 1o66B1 ALA 171 H 0.00 0.35 -0.38 -0.55 8.40 7.83 1o66B1 ALA 171 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1o66B1 ALA 171 HB3 0.01 -0.04 0.10 -0.04 1.41 1.45 1o66B1 GLY 172 H 0.03 0.38 -0.53 -0.55 8.43 7.76 1o66B1 GLY 172 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1o66B1 GLY 172 HA3 0.02 0.11 0.73 -0.51 4.01 4.36 1o66B1 ALA 173 H 0.05 0.49 0.08 -0.55 8.40 8.47 1o66B1 ALA 173 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 1o66B1 ALA 173 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.29 1o66B1 ALA 174 H 0.00 0.36 0.40 -0.55 8.40 8.61 1o66B1 ALA 174 HA 0.00 0.08 0.58 -0.75 4.34 4.24 1o66B1 ALA 174 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1o66B1 VAL 175 H -0.02 0.34 0.18 -0.55 8.24 8.19 1o66B1 VAL 175 HA -0.02 0.37 0.66 -0.75 4.13 4.39 1o66B1 VAL 175 HB -0.03 -0.11 -0.13 -0.04 2.12 1.81 1o66B1 VAL 175 HG13 -0.03 0.00 -0.36 -0.04 0.97 0.54 1o66B1 VAL 175 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 1o66B1 VAL 176 H -0.03 0.66 0.22 -0.55 8.24 8.54 1o66B1 VAL 176 HA -0.07 0.18 1.02 -0.75 4.13 4.51 1o66B1 VAL 176 HB -0.02 0.06 0.07 -0.04 2.12 2.19 1o66B1 VAL 176 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 1o66B1 VAL 176 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1o66B1 LEU 177 H -0.08 0.79 0.16 -0.55 8.37 8.70 1o66B1 LEU 177 HA -0.09 0.40 0.87 -0.75 4.35 4.77 1o66B1 LEU 177 HB2 -0.13 0.01 -0.26 -0.04 1.64 1.22 1o66B1 LEU 177 HB3 -0.24 -0.08 -0.08 -0.04 1.64 1.20 1o66B1 LEU 177 HG -0.17 0.09 -0.20 -0.04 1.64 1.32 1o66B1 LEU 177 HD13 -0.19 -0.01 -0.23 -0.04 0.93 0.46 1o66B1 LEU 177 HD23 -0.66 -0.01 -0.19 -0.04 0.89 -0.02 1o66B1 GLU 179 HA -0.12 0.05 0.40 -0.75 4.29 3.86 1o66B1 GLU 179 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 1o66B1 GLU 179 HB3 0.18 0.12 0.09 -0.04 1.99 2.35 1o66B1 GLU 179 HG2 -0.05 -0.07 -0.18 -0.04 2.34 1.99 1o66B1 GLU 179 HG3 -0.21 -0.03 0.01 -0.04 2.34 2.07 1o66B1 CYS 180 H -0.20 0.46 0.26 -0.55 8.50 8.47 1o66B1 CYS 180 HA -0.09 0.13 0.50 -0.75 4.58 4.36 1o66B1 CYS 180 HB2 -0.08 0.00 -0.01 -0.04 2.97 2.83 1o66B1 CYS 180 HB3 -0.02 0.00 0.16 -0.04 2.97 3.07 1o66B1 VAL 181 H -0.04 0.33 0.06 -0.55 8.24 8.04 1o66B1 VAL 181 HA 0.00 0.10 0.90 -0.75 4.13 4.38 1o66B1 VAL 181 HB -0.02 0.02 -0.03 -0.04 2.12 2.04 1o66B1 VAL 181 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1o66B1 VAL 181 HG23 0.00 0.04 -0.33 -0.04 0.95 0.62 1o66B1 LEU 182 H 0.01 0.12 0.11 -0.55 8.37 8.06 1o66B1 LEU 182 HA 0.00 0.06 0.38 -0.75 4.35 4.03 1o66B1 LEU 182 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 1o66B1 LEU 182 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 1o66B1 LEU 182 HG 0.01 0.04 0.11 -0.04 1.64 1.76 1o66B1 LEU 182 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 1o66B1 LEU 182 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 1o66B1 ALA 183 H -0.00 0.13 0.15 -0.55 8.40 8.13 1o66B1 ALA 183 HA -0.02 0.31 0.20 -0.75 4.34 4.07 1o66B1 ALA 183 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1o66B1 GLU 184 H -0.00 0.04 -0.18 -0.55 8.60 7.92 1o66B1 GLU 184 HA -0.00 0.13 0.37 -0.75 4.29 4.04 1o66B1 GLU 184 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1o66B1 GLU 184 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1o66B1 GLU 184 HG2 0.00 0.02 -0.29 -0.04 2.34 2.03 1o66B1 GLU 184 HG3 0.00 0.05 0.01 -0.04 2.34 2.35 1o66B1 LEU 185 H 0.00 0.07 -0.32 -0.55 8.37 7.57 1o66B1 LEU 185 HA 0.00 0.05 0.40 -0.75 4.35 4.05 1o66B1 LEU 185 HB2 0.00 -0.12 0.10 -0.04 1.64 1.58 1o66B1 LEU 185 HB3 0.00 0.10 -0.03 -0.04 1.64 1.68 1o66B1 LEU 185 HG 0.01 -0.04 0.02 -0.04 1.64 1.58 1o66B1 LEU 185 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1o66B1 LEU 185 HD23 0.01 0.03 -0.03 -0.04 0.89 0.85 1o66B1 ALA 186 H -0.01 0.60 -0.15 -0.55 8.40 8.30 1o66B1 ALA 186 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 1o66B1 ALA 186 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1o66B1 LYS 187 H -0.01 0.40 -0.35 -0.55 8.42 7.91 1o66B1 LYS 187 HA -0.01 0.17 0.32 -0.75 4.32 4.05 1o66B1 LYS 187 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.87 1o66B1 LYS 187 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1o66B1 LYS 187 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1o66B1 LYS 187 HG3 -0.01 0.11 0.04 -0.04 1.46 1.56 1o66B1 LYS 187 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1o66B1 LYS 187 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.54 1o66B1 LYS 187 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1o66B1 LYS 187 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.03 1o66B1 LYS 188 H -0.00 0.35 -0.19 -0.55 8.42 8.02 1o66B1 LYS 188 HA -0.00 0.04 0.38 -0.75 4.32 3.99 1o66B1 VAL 189 H -0.00 0.48 -0.16 -0.55 8.24 8.02 1o66B1 VAL 189 HA 0.00 -0.03 0.39 -0.75 4.13 3.74 1o66B1 VAL 189 HB -0.00 0.14 0.10 -0.04 2.12 2.32 1o66B1 VAL 189 HG13 0.00 0.00 -0.17 -0.04 0.97 0.77 1o66B1 VAL 189 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1o66B1 THR 190 H -0.01 0.56 -0.14 -0.55 8.28 8.14 1o66B1 THR 190 HA -0.01 0.03 0.36 -0.75 4.39 4.02 1o66B1 THR 190 HB -0.01 0.11 0.12 -0.04 4.32 4.50 1o66B1 THR 190 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 1o66B1 GLU 191 H -0.00 0.31 -0.38 -0.55 8.60 7.98 1o66B1 GLU 191 HA -0.00 0.14 0.53 -0.75 4.29 4.21 1o66B1 GLU 191 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1o66B1 GLU 191 HB3 -0.00 -0.11 0.09 -0.04 1.99 1.93 1o66B1 GLU 191 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1o66B1 GLU 191 HG3 -0.00 0.20 0.04 -0.04 2.34 2.54 1o66B1 THR 192 H 0.00 0.29 -0.43 -0.55 8.28 7.58 1o66B1 THR 192 HA 0.00 0.07 0.81 -0.75 4.39 4.51 1o66B1 THR 192 HB 0.00 0.01 0.17 -0.04 4.32 4.47 1o66B1 THR 192 HG23 0.00 -0.06 -0.08 -0.04 1.22 1.04 1o66B1 VAL 193 H 0.00 0.55 0.13 -0.55 8.24 8.38 1o66B1 VAL 193 HA 0.01 -0.04 0.50 -0.75 4.13 3.84 1o66B1 VAL 193 HB 0.01 -0.11 0.02 -0.04 2.12 2.00 1o66B1 VAL 193 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1o66B1 VAL 193 HG23 0.00 0.13 -0.11 -0.04 0.95 0.92 1o66B1 SER 194 H 0.00 -0.00 0.14 -0.55 8.46 8.06 1o66B1 SER 194 HA 0.00 0.16 0.48 -0.75 4.49 4.37 1o66B1 SER 194 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1o66B1 SER 194 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 1o66B1 CYS 195 H 0.00 -0.12 -0.09 -0.55 8.50 7.75 1o66B1 CYS 195 HA -0.00 0.13 0.51 -0.75 4.58 4.47 1o66B1 CYS 195 HB2 -0.00 0.34 -0.16 -0.04 2.97 3.11 1o66B1 CYS 195 HB3 0.00 0.04 -0.00 -0.04 2.97 2.97 1o66B1 PRO 196 HA -0.01 0.08 0.50 -0.51 4.44 4.51 1o66B1 PRO 196 HB2 -0.01 -0.09 -0.02 -0.04 2.28 2.12 1o66B1 PRO 196 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1o66B1 PRO 196 HG2 -0.01 -0.06 -0.13 -0.04 2.03 1.79 1o66B1 PRO 196 HG3 -0.01 0.17 -0.01 -0.04 2.03 2.13 1o66B1 PRO 196 HD2 -0.01 0.40 0.32 -0.04 3.68 4.35 1o66B1 PRO 196 HD3 -0.00 0.07 0.24 -0.04 3.65 3.92 1o66B1 THR 197 H -0.01 0.14 0.28 -0.55 8.28 8.14 1o66B1 THR 197 HA -0.02 0.30 1.06 -0.75 4.39 4.97 1o66B1 THR 197 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 1o66B1 THR 197 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.08 1o66B1 ILE 198 H -0.04 0.63 0.35 -0.55 8.25 8.64 1o66B1 ILE 198 HA -0.02 0.18 0.69 -0.75 4.18 4.27 1o66B1 ILE 198 HB -0.06 -0.08 -0.14 -0.04 1.89 1.57 1o66B1 ILE 198 HG12 -0.03 -0.04 -0.59 -0.04 1.49 0.79 1o66B1 ILE 198 HG13 -0.03 0.02 -0.31 -0.04 1.21 0.85 1o66B1 ILE 198 HG23 -0.02 -0.01 -0.43 -0.04 0.93 0.43 1o66B1 ILE 198 HD13 -0.01 0.06 -0.21 -0.04 0.88 0.68 1o66B1 GLY 199 H -0.02 0.62 0.23 -0.55 8.43 8.71 1o66B1 GLY 199 HA2 -0.07 0.19 1.03 -0.51 4.01 4.65 1o66B1 GLY 199 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 1o66B1 ILE 200 H -0.11 0.32 0.15 -0.55 8.25 8.05 1o66B1 ILE 200 HA -0.03 0.19 0.75 -0.75 4.18 4.34 1o66B1 ILE 200 HB -0.04 0.20 0.03 -0.04 1.89 2.03 1o66B1 ILE 200 HG12 -0.56 -0.12 -0.13 -0.04 1.49 0.65 1o66B1 ILE 200 HG13 0.02 0.10 0.18 -0.04 1.21 1.47 1o66B1 ILE 200 HG23 -0.17 -0.03 0.03 -0.04 0.93 0.72 1o66B1 ILE 200 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.86 1o66B1 GLY 201 H -0.08 0.31 0.20 -0.55 8.43 8.31 1o66B1 GLY 201 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 1o66B1 GLY 201 HA3 -0.42 0.04 0.58 -0.51 4.01 3.71 1o66B1 ALA 202 H -0.08 0.14 -0.17 -0.55 8.40 7.75 1o66B1 ALA 202 HA -0.04 0.42 0.95 -0.75 4.34 4.91 1o66B1 ALA 202 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1o66B1 GLY 203 H -0.06 -0.02 -0.03 -0.55 8.43 7.78 1o66B1 GLY 203 HA2 -0.06 0.06 0.33 -0.51 4.01 3.83 1o66B1 GLY 203 HA3 -0.04 0.06 0.55 -0.51 4.01 4.08 1o66B1 ALA 204 H -0.05 0.11 0.11 -0.55 8.40 8.02 1o66B1 ALA 204 HA -0.06 0.23 0.71 -0.75 4.34 4.47 1o66B1 ALA 204 HB3 -0.05 0.05 0.00 -0.04 1.41 1.37 1o66B1 ASP 205 H -0.03 -0.05 -0.24 -0.55 8.40 7.53 1o66B1 ASP 205 HA -0.02 0.28 0.68 -0.75 4.63 4.82 1o66B1 ASP 205 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.60 1o66B1 ASP 205 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1o66B1 CYS 206 H -0.03 0.04 -0.46 -0.55 8.50 7.50 1o66B1 CYS 206 HA -0.02 0.06 0.41 -0.75 4.58 4.28 1o66B1 CYS 206 HB2 -0.03 0.16 -0.02 -0.04 2.97 3.05 1o66B1 CYS 206 HB3 -0.02 -0.05 -0.17 -0.04 2.97 2.68 1o66B1 ASP 207 H -0.02 0.08 0.18 -0.55 8.40 8.10 1o66B1 ASP 207 HA -0.01 0.16 0.53 -0.75 4.63 4.55 1o66B1 ASP 207 HB2 -0.01 -0.00 0.32 -0.04 2.71 2.97 1o66B1 ASP 207 HB3 -0.01 0.09 0.24 -0.04 2.70 2.98 1o66B1 GLY 208 H -0.02 0.06 -0.15 -0.55 8.43 7.78 1o66B1 GLY 208 HA2 -0.01 0.08 0.60 -0.51 4.01 4.16 1o66B1 GLY 208 HA3 -0.01 0.04 0.45 -0.51 4.01 3.99 1o66B1 GLN 209 H 0.02 0.70 0.40 -0.55 8.47 9.04 1o66B1 GLN 209 HA 0.05 0.16 1.11 -0.75 4.36 4.92 1o66B1 GLN 209 HB2 0.12 -0.00 0.05 -0.04 2.15 2.27 1o66B1 GLN 209 HB3 0.28 -0.07 0.08 -0.04 2.02 2.27 1o66B1 GLN 209 HG2 0.02 0.00 -0.32 -0.04 2.40 2.06 1o66B1 GLN 209 HG3 0.09 0.11 -0.04 -0.04 2.39 2.51 1o66B1 GLN 209 HE21 -0.05 0.18 0.10 -0.04 6.97 7.16 1o66B1 GLN 209 HE22 -0.02 0.09 -0.10 -0.04 7.69 7.62 1o66B1 VAL 210 H 0.12 0.48 0.35 -0.55 8.24 8.63 1o66B1 VAL 210 HA 0.13 0.23 0.83 -0.75 4.13 4.57 1o66B1 VAL 210 HB 0.01 0.09 -0.23 -0.04 2.12 1.95 1o66B1 VAL 210 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 1o66B1 VAL 210 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1o66B1 LEU 211 H -0.03 0.38 0.27 -0.55 8.37 8.44 1o66B1 LEU 211 HA 0.10 0.07 0.68 -0.75 4.35 4.44 1o66B1 LEU 211 HB2 -0.30 0.05 0.03 -0.04 1.64 1.38 1o66B1 LEU 211 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 1o66B1 LEU 211 HG 0.32 0.03 -0.31 -0.04 1.64 1.65 1o66B1 LEU 211 HD13 -0.12 0.00 0.01 -0.04 0.93 0.79 1o66B1 LEU 211 HD23 0.39 0.02 0.20 -0.04 0.89 1.46 1o66B1 VAL 212 H 0.09 0.12 0.11 -0.55 8.24 8.01 1o66B1 VAL 212 HA 0.06 0.13 0.50 -0.75 4.13 4.07 1o66B1 VAL 212 HB 0.15 -0.06 0.08 -0.04 2.12 2.25 1o66B1 VAL 212 HG13 0.26 0.04 -0.09 -0.04 0.97 1.14 1o66B1 VAL 212 HG23 0.11 0.00 -0.02 -0.04 0.95 1.00 1o66B1 HIS 214 HA -0.14 -0.01 0.27 -0.75 4.63 4.00 1o66B1 HIS 214 HB2 0.25 -0.04 -0.13 -0.04 3.26 3.31 1o66B1 HIS 214 HB3 -0.44 -0.02 -0.06 -0.04 3.20 2.64 1o66B1 HIS 214 HD2 -0.23 0.04 -0.02 -0.04 6.97 6.71 1o66B1 HIS 214 HE1 0.30 -0.07 -0.08 -0.04 7.75 7.86 1o66B1 ASP 215 H 0.24 0.25 -1.07 -0.55 8.40 7.27 1o66B1 ASP 215 HA 0.33 0.02 0.33 -0.75 4.63 4.55 1o66B1 ASP 215 HB2 0.14 0.19 0.18 -0.04 2.71 3.18 1o66B1 ASP 215 HB3 0.12 -0.08 0.12 -0.04 2.70 2.82 1o66B1 LEU 217 HA 0.01 -0.08 0.21 -0.75 4.35 3.73 1o66B1 LEU 217 HB2 -0.14 0.01 -0.05 -0.04 1.64 1.42 1o66B1 LEU 217 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.53 1o66B1 LEU 217 HG -0.14 0.04 -0.04 -0.04 1.64 1.47 1o66B1 LEU 217 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 1o66B1 LEU 217 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1o66B1 GLY 218 H 0.04 0.44 -1.09 -0.55 8.43 7.28 1o66B1 GLY 218 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1o66B1 GLY 218 HA3 0.02 -0.02 0.43 -0.51 4.01 3.92 1o66B1 ILE 219 H -0.08 0.52 -0.18 -0.55 8.25 7.97 1o66B1 ILE 219 HA -0.12 0.04 0.33 -0.75 4.18 3.68 1o66B1 ILE 219 HB -0.53 0.00 0.00 -0.04 1.89 1.32 1o66B1 ILE 219 HG12 -0.19 0.12 -0.06 -0.04 1.49 1.31 1o66B1 ILE 219 HG13 -0.30 -0.06 -0.00 -0.04 1.21 0.81 1o66B1 ILE 219 HG23 -0.25 -0.03 -0.05 -0.04 0.93 0.56 1o66B1 ILE 219 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.60 1o66B1 PHE 220 H 0.03 0.07 -0.25 -0.55 8.34 7.63 1o66B1 PHE 220 HA 0.02 0.12 0.64 -0.75 4.62 4.64 1o66B1 PHE 220 HB2 0.01 -0.02 -0.09 -0.04 3.15 3.01 1o66B1 PHE 220 HB3 0.00 0.04 -0.00 -0.04 3.06 3.06 1o66B1 PHE 220 HD2 0.02 0.02 -0.13 -0.04 7.28 7.14 1o66B1 PHE 220 HE2 0.02 -0.04 -0.19 -0.04 7.38 7.13 1o66B1 PHE 220 HZ -0.11 0.02 -0.06 -0.04 7.32 7.13 1o66B1 PRO 221 HA 0.05 0.13 0.53 -0.51 4.44 4.63 1o66B1 PRO 221 HB2 0.04 -0.05 0.03 -0.04 2.28 2.25 1o66B1 PRO 221 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1o66B1 PRO 221 HG2 0.07 -0.00 0.01 -0.04 2.03 2.07 1o66B1 PRO 221 HG3 0.06 0.00 0.05 -0.04 2.03 2.10 1o66B1 PRO 221 HD2 0.23 0.05 0.19 -0.04 3.68 4.11 1o66B1 PRO 221 HD3 0.09 0.19 0.18 -0.04 3.65 4.07 1o66B1 GLY 222 H 0.03 0.05 0.14 -0.55 8.43 8.10 1o66B1 GLY 222 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1o66B1 GLY 222 HA3 0.02 0.12 0.61 -0.51 4.01 4.25 1o66B1 LYS 223 H -0.00 0.05 0.14 -0.55 8.42 8.06 1o66B1 LYS 223 HA -0.00 0.12 0.71 -0.75 4.32 4.40 1o66B1 LYS 223 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 1o66B1 LYS 223 HB3 -0.02 0.10 0.06 -0.04 1.79 1.89 1o66B1 THR 224 H -0.01 0.08 0.15 -0.55 8.28 7.95 1o66B1 ALA 225 H -0.12 0.07 0.12 -0.55 8.40 7.92 1o66B1 ALA 225 HA -0.22 0.08 0.39 -0.75 4.34 3.84 1o66B1 ALA 225 HB3 -0.61 -0.01 0.10 -0.04 1.41 0.85 1o66B1 LYS 226 H -0.30 0.09 0.18 -0.55 8.42 7.84 1o66B1 PHE 227 H -0.77 0.02 -0.13 -0.55 8.34 6.91 1o66B1 PHE 227 HA 0.04 0.20 0.66 -0.75 4.62 4.77 1o66B1 PHE 227 HB2 0.04 -0.10 0.25 -0.04 3.15 3.29 1o66B1 PHE 227 HB3 0.02 -0.01 0.11 -0.04 3.06 3.14 1o66B1 PHE 227 HD2 0.06 0.04 -0.16 -0.04 7.28 7.18 1o66B1 PHE 227 HE2 0.03 0.02 -0.03 -0.04 7.38 7.37 1o66B1 PHE 227 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1o66B1 VAL 228 H -0.07 0.40 -0.65 -0.55 8.24 7.37 1o66B1 VAL 228 HA 0.40 0.19 0.97 -0.75 4.13 4.93 1o66B1 VAL 228 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 1o66B1 VAL 228 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 1o66B1 VAL 228 HG23 0.09 -0.04 -0.11 -0.04 0.95 0.84 1o66B1 LYS 229 H 0.23 0.21 0.11 -0.55 8.42 8.41 1o66B1 LYS 229 HA 0.02 0.18 0.90 -0.75 4.32 4.66 1o66B1 LYS 229 HB2 0.20 -0.01 -0.10 -0.04 1.87 1.91 1o66B1 LYS 229 HB3 -0.22 -0.01 -0.01 -0.04 1.79 1.50 1o66B1 LYS 229 HG2 -0.89 0.07 -0.60 -0.04 1.46 0.00 1o66B1 LYS 229 HG3 -0.25 -0.02 -0.06 -0.04 1.46 1.09 1o66B1 LYS 229 HD2 -0.08 -0.05 -0.09 -0.04 1.69 1.42 1o66B1 LYS 229 HD3 -0.88 -0.01 -0.16 -0.04 1.68 0.59 1o66B1 LYS 229 HE2 -0.75 0.09 -0.17 -0.04 2.99 2.11 1o66B1 LYS 229 HE3 -0.26 -0.01 -0.09 -0.04 2.99 2.59 1o66B1 ASN 230 H -0.07 0.14 0.07 -0.55 8.53 8.12 1o66B1 ASN 230 HA 0.04 0.15 0.54 -0.75 4.76 4.72 1o66B1 ASN 230 HB2 0.00 -0.03 0.12 -0.04 2.88 2.93 1o66B1 ASN 230 HB3 -0.03 -0.04 0.20 -0.04 2.79 2.87 1o66B1 ASN 230 HD21 0.02 0.06 0.01 -0.04 7.03 7.07 1o66B1 ASN 230 HD22 0.01 -0.06 0.06 -0.04 7.74 7.72 1o66B1 PHE 231 H 0.21 0.21 0.01 -0.55 8.34 8.22 1o66B1 PHE 231 HA 0.06 0.20 0.47 -0.75 4.62 4.60 1o66B1 PHE 231 HB2 -0.09 0.01 0.04 -0.04 3.15 3.07 1o66B1 PHE 231 HB3 -0.11 0.05 0.12 -0.04 3.06 3.08 1o66B1 PHE 231 HD2 -0.14 0.08 -0.11 -0.04 7.28 7.07 1o66B1 PHE 231 HE2 -0.42 -0.02 -0.15 -0.04 7.38 6.75 1o66B1 PHE 231 HZ -0.48 -0.03 -0.11 -0.04 7.32 6.66 1o66B1 GLN 233 HA 0.01 -0.12 0.29 -0.75 4.36 3.79 1o66B1 GLN 233 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.16 1o66B1 GLN 233 HB3 -0.02 0.15 -0.00 -0.04 2.02 2.11 1o66B1 GLN 233 HG2 -0.03 0.01 -0.24 -0.04 2.40 2.09 1o66B1 GLN 233 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.29 1o66B1 GLN 233 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1o66B1 GLN 233 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1o66B1 GLY 234 H -0.03 0.06 0.11 -0.55 8.43 8.03 1o66B1 GLY 234 HA2 -0.12 -0.08 0.32 -0.51 4.01 3.62 1o66B1 GLY 234 HA3 -0.18 0.15 0.52 -0.51 4.01 3.99 1o66B1 HIS 235 H 0.04 0.20 -0.12 -0.55 8.41 7.99 1o66B1 HIS 235 HA 0.02 0.12 0.80 -0.75 4.63 4.82 1o66B1 HIS 235 HB2 0.05 0.18 -0.04 -0.04 3.26 3.41 1o66B1 HIS 235 HB3 0.04 -0.24 -0.07 -0.04 3.20 2.89 1o66B1 HIS 235 HD2 0.04 -0.15 0.00 -0.04 6.97 6.83 1o66B1 HIS 235 HE1 0.07 -0.04 -0.07 -0.04 7.75 7.66 1o66B1 ASP 236 H 0.11 0.14 0.11 -0.55 8.40 8.21 1o66B1 ASP 236 HA 0.04 0.23 0.65 -0.75 4.63 4.79 1o66B1 ASP 236 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1o66B1 ASP 236 HB3 0.03 0.02 0.05 -0.04 2.70 2.75 1o66B1 SER 237 H 0.08 0.26 -0.10 -0.55 8.46 8.15 1o66B1 SER 237 HA 0.03 0.19 0.52 -0.75 4.49 4.48 1o66B1 SER 237 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1o66B1 SER 237 HB3 0.02 0.23 -0.16 -0.04 3.93 3.97 1o66B1 VAL 238 H 0.02 0.21 0.14 -0.55 8.24 8.07 1o66B1 VAL 238 HA 0.03 0.17 0.42 -0.75 4.13 4.01 1o66B1 VAL 238 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 1o66B1 VAL 238 HG13 0.13 0.03 -0.07 -0.04 0.97 1.02 1o66B1 VAL 238 HG23 0.08 0.03 0.04 -0.04 0.95 1.05 1o66B1 GLN 239 H 0.01 0.04 -0.13 -0.55 8.47 7.85 1o66B1 GLN 239 HA -0.01 0.18 0.39 -0.75 4.36 4.17 1o66B1 GLN 239 HB2 -0.00 -0.11 0.06 -0.04 2.15 2.05 1o66B1 GLN 239 HB3 -0.01 0.10 -0.04 -0.04 2.02 2.03 1o66B1 GLN 239 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 1o66B1 GLN 239 HG3 -0.02 0.10 0.05 -0.04 2.39 2.48 1o66B1 GLN 239 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.88 1o66B1 GLN 239 HE22 -0.04 0.09 0.01 -0.04 7.69 7.71 1o66B1 ALA 240 H 0.02 -0.01 -0.31 -0.55 8.40 7.55 1o66B1 ALA 240 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1o66B1 ALA 240 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 1o66B1 ALA 241 H 0.00 0.40 -0.23 -0.55 8.40 8.03 1o66B1 ALA 241 HA -0.19 0.19 0.41 -0.75 4.34 4.00 1o66B1 ALA 241 HB3 0.04 0.00 0.06 -0.04 1.41 1.46 1o66B1 VAL 242 H -0.05 0.47 -0.14 -0.55 8.24 7.97 1o66B1 VAL 242 HA -0.13 0.03 0.44 -0.75 4.13 3.72 1o66B1 VAL 242 HB -0.03 0.09 0.13 -0.04 2.12 2.26 1o66B1 VAL 242 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1o66B1 VAL 242 HG23 -0.05 0.03 0.01 -0.04 0.95 0.90 1o66B1 ARG 243 H -0.06 0.46 -0.07 -0.55 8.46 8.25 1o66B1 ARG 243 HA -0.04 0.21 0.46 -0.75 4.34 4.21 1o66B1 ARG 243 HB2 -0.04 -0.03 0.17 -0.04 1.90 1.97 1o66B1 ARG 243 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.71 1o66B1 ARG 243 HG2 -0.02 0.20 0.14 -0.04 1.67 1.94 1o66B1 ARG 243 HG3 -0.02 0.12 0.09 -0.04 1.67 1.82 1o66B1 ARG 243 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1o66B1 ARG 243 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1o66B1 ALA 244 H -0.15 0.56 -0.27 -0.55 8.40 8.00 1o66B1 ALA 244 HA -0.02 -0.03 0.40 -0.75 4.34 3.93 1o66B1 ALA 244 HB3 -0.23 0.04 0.09 -0.04 1.41 1.26 1o66B1 TYR 245 H -0.25 0.43 -0.24 -0.55 8.29 7.69 1o66B1 TYR 245 HA -1.21 -0.03 0.40 -0.75 4.56 2.97 1o66B1 TYR 245 HB2 -1.40 -0.02 0.08 -0.04 3.06 1.68 1o66B1 TYR 245 HB3 -0.51 0.20 0.20 -0.04 2.98 2.82 1o66B1 TYR 245 HD2 -0.74 0.02 -0.07 -0.04 7.15 6.31 1o66B1 TYR 245 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 1o66B1 VAL 246 H -0.12 0.59 -0.08 -0.55 8.24 8.08 1o66B1 VAL 246 HA -0.36 -0.00 0.35 -0.75 4.13 3.37 1o66B1 VAL 246 HB -0.07 0.10 0.14 -0.04 2.12 2.24 1o66B1 VAL 246 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1o66B1 VAL 246 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.79 1o66B1 ALA 247 H -0.10 0.56 -0.23 -0.55 8.40 8.08 1o66B1 ALA 247 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1o66B1 ALA 247 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1o66B1 GLU 248 H -0.03 0.63 -0.10 -0.55 8.60 8.55 1o66B1 GLU 248 HA 0.07 -0.01 0.45 -0.75 4.29 4.04 1o66B1 GLU 248 HB2 0.19 0.13 0.07 -0.04 2.09 2.43 1o66B1 GLU 248 HB3 0.26 -0.14 -0.11 -0.04 1.99 1.96 1o66B1 GLU 248 HG2 0.14 -0.08 -0.04 -0.04 2.34 2.32 1o66B1 GLU 248 HG3 0.22 0.32 0.06 -0.04 2.34 2.91 1o66B1 VAL 249 H -0.21 0.60 -0.20 -0.55 8.24 7.88 1o66B1 VAL 249 HA 0.02 0.17 0.48 -0.75 4.13 4.04 1o66B1 VAL 249 HB -0.31 0.13 0.11 -0.04 2.12 2.01 1o66B1 VAL 249 HG13 -0.09 0.01 -0.30 -0.04 0.97 0.55 1o66B1 VAL 249 HG23 -0.59 0.02 -0.03 -0.04 0.95 0.32 1o66B1 LYS 250 H -0.09 0.51 -0.12 -0.55 8.42 8.17 1o66B1 LYS 250 HA -0.03 0.08 0.51 -0.75 4.32 4.12 1o66B1 LYS 250 HB2 -0.04 0.04 0.14 -0.04 1.87 1.96 1o66B1 LYS 250 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 1o66B1 LYS 250 HG2 -0.04 0.17 0.07 -0.04 1.46 1.62 1o66B1 LYS 250 HG3 -0.08 0.10 0.07 -0.04 1.46 1.51 1o66B1 LYS 250 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 1o66B1 LYS 250 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.55 1o66B1 LYS 250 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.92 1o66B1 LYS 250 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.87 1o66B1 ALA 251 H -0.00 0.29 -0.36 -0.55 8.40 7.78 1o66B1 ALA 251 HA 0.00 0.08 0.62 -0.75 4.34 4.29 1o66B1 ALA 251 HB3 0.02 -0.05 0.10 -0.04 1.41 1.45 1o66B1 LYS 252 H 0.01 0.35 -0.54 -0.55 8.42 7.68 1o66B1 LYS 252 HA 0.01 0.18 0.32 -0.75 4.32 4.07 1o66B1 LYS 252 HB2 0.01 0.13 0.02 -0.04 1.87 1.99 1o66B1 LYS 252 HB3 -0.00 -0.12 0.19 -0.04 1.79 1.81 1o66B1 THR 253 H 0.07 0.40 -0.14 -0.55 8.28 8.07 1o66B1 THR 253 HA 0.05 0.12 0.69 -0.75 4.39 4.50 1o66B1 THR 253 HB 0.09 -0.10 0.03 -0.04 4.32 4.29 1o66B1 THR 253 HG23 0.04 0.02 -0.11 -0.04 1.22 1.14 1o66B1 PHE 254 H 0.15 0.40 -0.16 -0.55 8.34 8.17 1o66B1 PHE 254 HA 0.09 -0.04 0.51 -0.75 4.62 4.43 1o66B1 PHE 254 HB2 0.23 -0.01 -0.19 -0.04 3.15 3.14 1o66B1 PHE 254 HB3 0.10 0.03 -0.20 -0.04 3.06 2.95 1o66B1 PHE 254 HD2 0.13 0.03 -0.17 -0.04 7.28 7.22 1o66B1 PHE 254 HE2 0.24 -0.01 -0.13 -0.04 7.38 7.44 1o66B1 PHE 254 HZ 0.26 0.06 0.06 -0.04 7.32 7.67 1o66B1 PRO 255 HA -1.11 0.03 0.28 -0.51 4.44 3.12 1o66B1 PRO 255 HB2 -0.28 0.09 -0.06 -0.04 2.28 1.99 1o66B1 PRO 255 HB3 -0.75 0.03 0.05 -0.04 2.02 1.31 1o66B1 PRO 255 HG2 -0.18 -0.06 -0.19 -0.04 2.03 1.55 1o66B1 PRO 255 HG3 -0.20 -0.12 -0.16 -0.04 2.03 1.50 1o66B1 PRO 255 HD2 -0.17 0.19 0.16 -0.04 3.68 3.82 1o66B1 PRO 255 HD3 -0.35 0.10 0.09 -0.04 3.65 3.45 1o66B1 ALA 256 H -0.08 0.06 0.00 -0.55 8.40 7.84 1o66B1 ALA 256 HA -0.01 0.31 0.49 -0.75 4.34 4.38 1o66B1 ALA 256 HB3 0.04 0.04 0.08 -0.04 1.41 1.53