============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 9 0.840 47.517 19.693 61.242 -99.200 -91.000 TYR 23 0.840 39.059 23.178 47.869 -99.200 -91.000 PHE 33 1.000 42.506 19.254 51.048 -99.200 -91.000 PHE 39 1.000 47.324 23.744 65.175 -99.200 -91.000 TYR 45 0.840 50.732 22.110 86.002 -99.200 -91.000 TYR 53 0.840 42.901 21.857 82.732 -99.200 -91.000 HIS 55 0.900 41.323 25.622 77.040 -99.200 -91.000 PHE 56 1.000 37.814 19.827 74.055 -99.200 -91.000 HIS 89 0.900 51.619 29.964 74.633 -99.200 -91.000 PHE 94 1.000 50.696 16.957 73.684 -99.200 -91.000 PHE 97 1.000 50.719 14.054 80.784 -99.200 -91.000 PHE 106 1.000 46.297 15.443 78.020 -99.200 -91.000 TYR 117 0.840 32.717 16.714 72.071 -99.200 -91.000 PHE 124 1.000 49.247 12.762 71.489 -99.200 -91.000 TYR 128 0.840 52.993 27.713 69.847 -99.200 -91.000 TYR 131 0.840 57.601 20.322 77.632 -99.200 -91.000 PHE 144 1.000 54.349 11.792 72.424 -99.200 -91.000 HIS 146 0.900 54.997 5.433 81.200 -99.200 -91.000 TYR 163 0.840 52.545 20.572 63.613 -99.200 -91.000 TYR 174 0.840 61.145 4.916 80.471 -99.200 -91.000 PHE 183 1.000 52.652 8.721 67.481 -99.200 -91.000 TYR 185 0.840 47.671 8.563 58.334 -99.200 -91.000 TRP 187 1.040 51.226 15.598 60.126 -99.200 -91.000 TRP6 187 1.020 49.474 14.023 59.915 -99.200 -91.000 TYR 190 0.840 59.887 23.025 60.960 -99.200 -91.000 TYR 191 0.840 53.000 25.419 57.873 -99.200 -91.000 TRP 194 1.040 61.674 15.565 51.125 -99.200 -91.000 TRP6 194 1.020 59.778 14.518 50.180 -99.200 -91.000 TYR 233 0.840 59.103 9.547 52.143 -99.200 -91.000 TYR 236 0.840 51.312 17.520 49.187 -99.200 -91.000 TYR 239 0.840 50.817 21.484 58.170 -99.200 -91.000 PHE 253 1.000 46.982 18.709 47.322 -99.200 -91.000 TYR 258 0.840 45.131 12.282 45.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8yA1 LYS 6 HA -0.06 -0.05 0.20 -0.75 4.32 3.66 1c8yA1 LYS 6 HB2 -0.16 -0.11 0.00 -0.04 1.87 1.56 1c8yA1 LYS 6 HB3 -0.13 -0.02 0.01 -0.04 1.79 1.61 1c8yA1 LYS 6 HG2 -0.31 0.03 -0.42 -0.04 1.46 0.72 1c8yA1 LYS 6 HG3 -0.46 0.00 -0.12 -0.04 1.46 0.84 1c8yA1 LYS 6 HD2 -1.16 -0.01 -0.18 -0.04 1.69 0.30 1c8yA1 LYS 6 HD3 -0.36 -0.13 -0.14 -0.04 1.68 1.01 1c8yA1 LYS 6 HE2 -0.22 -0.06 -0.11 -0.04 2.99 2.55 1c8yA1 LYS 6 HE3 -0.49 0.06 -0.21 -0.04 2.99 2.30 1c8yA1 GLN 7 H 0.04 0.25 0.12 -0.55 8.47 8.33 1c8yA1 GLN 7 HA 0.06 0.14 0.84 -0.75 4.36 4.65 1c8yA1 GLN 7 HB2 0.06 -0.02 0.10 -0.04 2.15 2.25 1c8yA1 GLN 7 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 1c8yA1 GLN 7 HG2 0.02 -0.02 -0.35 -0.04 2.40 2.01 1c8yA1 GLN 7 HG3 0.03 -0.08 -0.05 -0.04 2.39 2.25 1c8yA1 GLN 7 HE21 0.03 -0.04 0.05 -0.04 6.97 6.97 1c8yA1 GLN 7 HE22 0.04 -0.05 0.06 -0.04 7.69 7.70 1c8yA1 GLY 8 H 0.14 0.23 0.15 -0.55 8.43 8.40 1c8yA1 GLY 8 HA2 0.12 -0.01 0.28 -0.51 4.01 3.90 1c8yA1 GLY 8 HA3 0.28 0.32 0.71 -0.51 4.01 4.81 1c8yA1 PRO 9 HA 0.14 0.12 0.34 -0.51 4.44 4.52 1c8yA1 PRO 9 HB2 0.03 -0.10 -0.25 -0.04 2.28 1.91 1c8yA1 PRO 9 HB3 0.12 -0.01 -0.42 -0.04 2.02 1.67 1c8yA1 PRO 9 HG2 0.02 -0.06 -0.04 -0.04 2.03 1.92 1c8yA1 PRO 9 HG3 0.09 0.23 0.05 -0.04 2.03 2.36 1c8yA1 PRO 9 HD2 -0.10 0.08 0.17 -0.04 3.68 3.79 1c8yA1 PRO 9 HD3 0.05 0.13 0.23 -0.04 3.65 4.01 1c8yA1 THR 10 H 0.13 0.92 0.38 -0.55 8.28 9.16 1c8yA1 THR 10 HA 0.12 0.07 0.60 -0.75 4.39 4.43 1c8yA1 THR 10 HB 0.00 -0.02 0.25 -0.04 4.32 4.51 1c8yA1 THR 10 HG23 -0.10 -0.03 -0.15 -0.04 1.22 0.90 1c8yA1 SER 11 H 0.14 0.20 0.21 -0.55 8.46 8.47 1c8yA1 SER 11 HA 0.04 0.17 0.79 -0.75 4.49 4.73 1c8yA1 SER 11 HB2 0.32 0.14 0.05 -0.04 3.95 4.41 1c8yA1 SER 11 HB3 0.19 -0.21 0.20 -0.04 3.93 4.07 1c8yA1 VAL 12 H -0.13 0.61 0.41 -0.55 8.24 8.59 1c8yA1 VAL 12 HA -0.13 0.22 1.05 -0.75 4.13 4.52 1c8yA1 VAL 12 HB -0.69 -0.02 0.05 -0.04 2.12 1.42 1c8yA1 VAL 12 HG13 -0.70 -0.03 -0.29 -0.04 0.97 -0.10 1c8yA1 VAL 12 HG23 -0.41 0.02 -0.31 -0.04 0.95 0.21 1c8yA1 ALA 13 H -0.22 0.70 0.31 -0.55 8.40 8.65 1c8yA1 ALA 13 HA -0.36 0.26 1.05 -0.75 4.34 4.53 1c8yA1 ALA 13 HB3 -0.83 0.01 0.02 -0.04 1.41 0.56 1c8yA1 TYR 14 H -0.19 0.53 0.34 -0.55 8.29 8.42 1c8yA1 TYR 14 HA -0.15 0.15 0.93 -0.75 4.56 4.74 1c8yA1 TYR 14 HB2 -0.23 -0.02 0.27 -0.04 3.06 3.04 1c8yA1 TYR 14 HB3 -0.15 -0.06 -0.04 -0.04 2.98 2.69 1c8yA1 TYR 14 HD2 -0.44 -0.00 -0.16 -0.04 7.15 6.51 1c8yA1 TYR 14 HE2 -0.14 0.01 -0.17 -0.04 6.85 6.50 1c8yA1 VAL 15 H 0.00 0.71 0.33 -0.55 8.24 8.73 1c8yA1 VAL 15 HA -0.01 0.15 0.87 -0.75 4.13 4.38 1c8yA1 VAL 15 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 1c8yA1 VAL 15 HG13 -0.01 -0.01 -0.55 -0.04 0.97 0.36 1c8yA1 VAL 15 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.65 1c8yA1 GLU 16 H 0.05 0.21 0.07 -0.55 8.60 8.38 1c8yA1 GLU 16 HA 0.25 0.27 0.79 -0.75 4.29 4.85 1c8yA1 GLU 16 HB2 0.07 0.02 0.23 -0.04 2.09 2.37 1c8yA1 GLU 16 HB3 0.14 -0.02 0.15 -0.04 1.99 2.22 1c8yA1 GLU 16 HG2 0.25 0.05 0.02 -0.04 2.34 2.61 1c8yA1 GLU 16 HG3 0.05 -0.07 -0.01 -0.04 2.34 2.27 1c8yA1 VAL 17 H 0.08 0.51 0.25 -0.55 8.24 8.54 1c8yA1 VAL 17 HA 0.01 0.33 0.39 -0.75 4.13 4.11 1c8yA1 VAL 17 HB -0.02 0.04 0.03 -0.04 2.12 2.12 1c8yA1 VAL 17 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 1c8yA1 VAL 17 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.69 1c8yA1 ASN 18 H 0.06 0.06 -0.50 -0.55 8.53 7.60 1c8yA1 ASN 18 HA 0.02 -0.00 0.48 -0.75 4.76 4.50 1c8yA1 ASN 18 HB2 0.06 -0.02 0.06 -0.04 2.88 2.93 1c8yA1 ASN 18 HB3 0.03 0.05 -0.02 -0.04 2.79 2.82 1c8yA1 ASN 18 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1c8yA1 ASN 18 HD22 0.06 0.03 0.02 -0.04 7.74 7.80 1c8yA1 ASN 19 H 0.04 0.28 -0.08 -0.55 8.53 8.22 1c8yA1 ASN 19 HA 0.02 0.24 0.93 -0.75 4.76 5.20 1c8yA1 ASN 19 HB2 0.03 0.01 -0.05 -0.04 2.88 2.83 1c8yA1 ASN 19 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1c8yA1 ASN 19 HD21 0.05 -0.01 -0.03 -0.04 7.03 6.99 1c8yA1 ASN 19 HD22 0.05 0.03 0.00 -0.04 7.74 7.77 1c8yA1 ASN 20 H 0.02 0.32 0.14 -0.55 8.53 8.47 1c8yA1 ASN 20 HA 0.01 0.18 0.91 -0.75 4.76 5.10 1c8yA1 ASN 20 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 1c8yA1 ASN 20 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1c8yA1 ASN 20 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1c8yA1 ASN 20 HD22 0.02 -0.05 0.10 -0.04 7.74 7.76 1c8yA1 SER 21 H 0.00 0.13 0.08 -0.55 8.46 8.13 1c8yA1 SER 21 HA -0.01 0.16 0.68 -0.75 4.49 4.57 1c8yA1 SER 21 HB2 -0.00 0.09 0.04 -0.04 3.95 4.03 1c8yA1 SER 21 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1c8yA1 MET 22 H -0.02 0.22 0.17 -0.55 8.47 8.29 1c8yA1 MET 22 HA -0.04 0.05 0.32 -0.75 4.52 4.10 1c8yA1 MET 22 HB2 -0.03 0.15 0.16 -0.04 2.15 2.39 1c8yA1 MET 22 HB3 -0.04 0.06 0.03 -0.04 2.03 2.04 1c8yA1 MET 22 HG2 -0.04 -0.04 0.06 -0.04 2.63 2.57 1c8yA1 MET 22 HG3 -0.05 0.08 -0.03 -0.04 2.56 2.52 1c8yA1 MET 22 HE3 -0.07 0.01 -0.22 -0.04 2.10 1.78 1c8yA1 LEU 23 H -0.01 0.04 -0.18 -0.55 8.37 7.68 1c8yA1 LEU 23 HA -0.00 0.13 0.31 -0.75 4.35 4.03 1c8yA1 LEU 23 HB2 -0.01 -0.08 -0.01 -0.04 1.64 1.51 1c8yA1 LEU 23 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.60 1c8yA1 LEU 23 HG -0.01 0.03 0.01 -0.04 1.64 1.64 1c8yA1 LEU 23 HD13 -0.00 0.07 -0.03 -0.04 0.93 0.92 1c8yA1 LEU 23 HD23 -0.01 0.02 0.09 -0.04 0.89 0.95 1c8yA1 ASN 24 H 0.01 0.27 -0.56 -0.55 8.53 7.70 1c8yA1 ASN 24 HA 0.03 0.05 0.27 -0.75 4.76 4.35 1c8yA1 ASN 24 HB2 0.03 0.10 -0.07 -0.04 2.88 2.89 1c8yA1 ASN 24 HB3 0.12 0.07 -0.05 -0.04 2.79 2.89 1c8yA1 ASN 24 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.84 1c8yA1 ASN 24 HD22 0.02 0.09 -0.17 -0.04 7.74 7.63 1c8yA1 VAL 25 H -0.00 0.41 -0.33 -0.55 8.24 7.77 1c8yA1 VAL 25 HA 0.00 -0.02 0.26 -0.75 4.13 3.62 1c8yA1 VAL 25 HB -0.03 0.12 -0.00 -0.04 2.12 2.17 1c8yA1 VAL 25 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.63 1c8yA1 VAL 25 HG23 -0.20 -0.02 -0.03 -0.04 0.95 0.66 1c8yA1 GLY 26 H 0.05 0.31 -0.33 -0.55 8.43 7.92 1c8yA1 GLY 26 HA2 0.10 0.15 0.45 -0.51 4.01 4.20 1c8yA1 GLY 26 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1c8yA1 LYS 27 H 0.05 0.32 -0.39 -0.55 8.42 7.85 1c8yA1 LYS 27 HA -0.08 0.04 0.42 -0.75 4.32 3.94 1c8yA1 LYS 27 HB2 -0.31 0.22 0.09 -0.04 1.87 1.83 1c8yA1 LYS 27 HB3 -0.41 -0.17 0.04 -0.04 1.79 1.21 1c8yA1 LYS 27 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.30 1c8yA1 LYS 27 HG3 -0.05 0.08 -0.04 -0.04 1.46 1.41 1c8yA1 LYS 27 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.59 1c8yA1 LYS 27 HD3 -0.16 -0.00 -0.04 -0.04 1.68 1.43 1c8yA1 LYS 27 HE2 -0.03 -0.06 -0.12 -0.04 2.99 2.75 1c8yA1 LYS 27 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1c8yA1 TYR 28 H 0.28 0.25 -0.30 -0.55 8.29 7.97 1c8yA1 TYR 28 HA 0.02 0.41 1.15 -0.75 4.56 5.38 1c8yA1 TYR 28 HB2 0.11 0.00 0.07 -0.04 3.06 3.20 1c8yA1 TYR 28 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.83 1c8yA1 TYR 28 HD2 0.15 0.10 -0.12 -0.04 7.15 7.23 1c8yA1 TYR 28 HE2 0.07 -0.07 -0.19 -0.04 6.85 6.62 1c8yA1 THR 29 H 0.04 0.41 0.30 -0.55 8.28 8.48 1c8yA1 THR 29 HA -0.00 0.19 0.80 -0.75 4.39 4.62 1c8yA1 THR 29 HB -0.02 0.11 -0.21 -0.04 4.32 4.16 1c8yA1 THR 29 HG23 0.01 -0.01 -0.31 -0.04 1.22 0.87 1c8yA1 LEU 30 H -0.05 0.68 -0.01 -0.55 8.37 8.45 1c8yA1 LEU 30 HA -0.03 0.12 0.59 -0.75 4.35 4.27 1c8yA1 LEU 30 HB2 -0.05 -0.13 -0.11 -0.04 1.64 1.30 1c8yA1 LEU 30 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.45 1c8yA1 LEU 30 HG -0.12 0.18 -0.34 -0.04 1.64 1.32 1c8yA1 LEU 30 HD13 -0.18 0.02 -0.13 -0.04 0.93 0.60 1c8yA1 LEU 30 HD23 0.01 -0.01 -0.35 -0.04 0.89 0.50 1c8yA1 ALA 31 H -0.02 0.68 0.22 -0.55 8.40 8.73 1c8yA1 ALA 31 HA -0.01 0.05 0.34 -0.75 4.34 3.96 1c8yA1 ALA 31 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.31 1c8yA1 ASP 32 H -0.01 0.12 -0.15 -0.55 8.40 7.80 1c8yA1 ASP 32 HA -0.01 0.14 0.81 -0.75 4.63 4.81 1c8yA1 ASP 32 HB2 -0.01 -0.07 0.07 -0.04 2.71 2.66 1c8yA1 ASP 32 HB3 -0.00 0.06 0.15 -0.04 2.70 2.86 1c8yA1 GLY 33 H -0.01 0.24 -0.04 -0.55 8.43 8.06 1c8yA1 GLY 33 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1c8yA1 GLY 33 HA3 -0.03 0.25 0.82 -0.51 4.01 4.54 1c8yA1 GLY 34 H -0.03 0.38 -0.30 -0.55 8.43 7.93 1c8yA1 GLY 34 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 1c8yA1 GLY 34 HA3 -0.02 0.05 0.43 -0.51 4.01 3.95 1c8yA1 GLY 35 H -0.06 0.01 -0.37 -0.55 8.43 7.47 1c8yA1 GLY 35 HA2 -0.05 0.14 0.45 -0.51 4.01 4.05 1c8yA1 GLY 35 HA3 -0.10 0.11 0.22 -0.51 4.01 3.73 1c8yA1 ASN 36 H -0.05 0.17 0.12 -0.55 8.53 8.23 1c8yA1 ASN 36 HA 0.00 0.13 0.54 -0.75 4.76 4.68 1c8yA1 ASN 36 HB2 -0.00 -0.02 -0.02 -0.04 2.88 2.80 1c8yA1 ASN 36 HB3 0.07 0.07 0.06 -0.04 2.79 2.94 1c8yA1 ASN 36 HD21 0.02 0.51 0.06 -0.04 7.03 7.57 1c8yA1 ASN 36 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1c8yA1 ALA 37 H 0.01 0.62 0.17 -0.55 8.40 8.65 1c8yA1 ALA 37 HA -0.10 0.08 0.34 -0.75 4.34 3.91 1c8yA1 ALA 37 HB3 -0.32 -0.04 -0.15 -0.04 1.41 0.86 1c8yA1 PHE 38 H 0.13 0.22 -0.11 -0.55 8.34 8.03 1c8yA1 PHE 38 HA 0.11 0.10 0.77 -0.75 4.62 4.85 1c8yA1 PHE 38 HB2 0.06 0.09 -0.04 -0.04 3.15 3.22 1c8yA1 PHE 38 HB3 0.01 0.02 -0.14 -0.04 3.06 2.90 1c8yA1 PHE 38 HD2 0.08 0.16 -0.15 -0.04 7.28 7.32 1c8yA1 PHE 38 HE2 -0.05 -0.04 -0.11 -0.04 7.38 7.14 1c8yA1 PHE 38 HZ -0.04 -0.11 -0.11 -0.04 7.32 7.02 1c8yA1 ASP 39 H 0.15 0.51 0.25 -0.55 8.40 8.76 1c8yA1 ASP 39 HA 0.07 0.23 0.77 -0.75 4.63 4.95 1c8yA1 ASP 39 HB2 0.06 0.01 0.17 -0.04 2.71 2.90 1c8yA1 ASP 39 HB3 0.07 0.02 0.12 -0.04 2.70 2.87 1c8yA1 VAL 40 H 0.05 0.36 0.30 -0.55 8.24 8.41 1c8yA1 VAL 40 HA 0.03 0.30 1.04 -0.75 4.13 4.74 1c8yA1 VAL 40 HB -0.09 -0.10 0.00 -0.04 2.12 1.89 1c8yA1 VAL 40 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 1c8yA1 VAL 40 HG23 0.05 0.01 -0.25 -0.04 0.95 0.73 1c8yA1 ALA 41 H -0.02 0.95 0.36 -0.55 8.40 9.14 1c8yA1 ALA 41 HA -0.15 0.22 0.97 -0.75 4.34 4.62 1c8yA1 ALA 41 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.30 1c8yA1 VAL 42 H -0.22 0.61 0.37 -0.55 8.24 8.45 1c8yA1 VAL 42 HA -0.16 0.25 1.09 -0.75 4.13 4.55 1c8yA1 VAL 42 HB -1.00 -0.09 0.07 -0.04 2.12 1.05 1c8yA1 VAL 42 HG13 -0.48 -0.02 -0.31 -0.04 0.97 0.12 1c8yA1 VAL 42 HG23 -0.27 0.02 -0.34 -0.04 0.95 0.31 1c8yA1 ILE 43 H -0.10 0.82 0.35 -0.55 8.25 8.77 1c8yA1 ILE 43 HA -0.04 0.08 0.67 -0.75 4.18 4.14 1c8yA1 ILE 43 HB -0.10 -0.09 0.37 -0.04 1.89 2.03 1c8yA1 ILE 43 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 1c8yA1 ILE 43 HG13 -0.08 0.09 0.06 -0.04 1.21 1.23 1c8yA1 ILE 43 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1c8yA1 ILE 43 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 1c8yA1 PHE 44 H 0.14 0.63 0.40 -0.55 8.34 8.96 1c8yA1 PHE 44 HA 0.02 0.11 0.95 -0.75 4.62 4.94 1c8yA1 PHE 44 HB2 0.16 0.00 -0.07 -0.04 3.15 3.20 1c8yA1 PHE 44 HB3 0.10 -0.05 0.08 -0.04 3.06 3.15 1c8yA1 PHE 44 HD2 0.17 -0.04 -0.09 -0.04 7.28 7.27 1c8yA1 PHE 44 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.23 1c8yA1 PHE 44 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 1c8yA1 ALA 45 H -0.13 0.21 0.15 -0.55 8.40 8.08 1c8yA1 ALA 45 HA -0.15 0.28 0.44 -0.75 4.34 4.15 1c8yA1 ALA 45 HB3 -0.90 0.01 0.00 -0.04 1.41 0.48 1c8yA1 ALA 46 H -0.04 0.66 0.32 -0.55 8.40 8.79 1c8yA1 ALA 46 HA 0.09 -0.04 0.79 -0.75 4.34 4.43 1c8yA1 ALA 46 HB3 0.21 0.02 0.16 -0.04 1.41 1.76 1c8yA1 ASN 47 H 0.18 0.75 0.43 -0.55 8.53 9.35 1c8yA1 ASN 47 HA 0.18 0.01 0.60 -0.75 4.76 4.80 1c8yA1 ASN 47 HB2 0.04 -0.01 0.04 -0.04 2.88 2.91 1c8yA1 ASN 47 HB3 0.05 0.08 -0.10 -0.04 2.79 2.78 1c8yA1 ASN 47 HD21 0.26 -0.10 -0.14 -0.04 7.03 7.01 1c8yA1 ASN 47 HD22 0.07 0.10 -0.27 -0.04 7.74 7.60 1c8yA1 ILE 48 H 0.04 0.50 0.18 -0.55 8.25 8.43 1c8yA1 ILE 48 HA 0.14 0.21 0.90 -0.75 4.18 4.68 1c8yA1 ILE 48 HB 0.17 -0.01 -0.09 -0.04 1.89 1.92 1c8yA1 ILE 48 HG12 -0.40 0.02 -0.38 -0.04 1.49 0.70 1c8yA1 ILE 48 HG13 -0.49 0.08 -0.09 -0.04 1.21 0.67 1c8yA1 ILE 48 HG23 -0.44 -0.00 0.01 -0.04 0.93 0.45 1c8yA1 ILE 48 HD13 -0.65 -0.06 -0.36 -0.04 0.88 -0.24 1c8yA1 ASN 49 H -0.31 0.82 0.27 -0.55 8.53 8.76 1c8yA1 ASN 49 HA -0.23 0.14 0.84 -0.75 4.76 4.76 1c8yA1 ASN 49 HB2 -1.27 0.10 -0.05 -0.04 2.88 1.61 1c8yA1 ASN 49 HB3 -0.71 0.01 -0.03 -0.04 2.79 2.01 1c8yA1 ASN 49 HD21 -0.59 -0.00 -0.06 -0.04 7.03 6.34 1c8yA1 ASN 49 HD22 -0.15 0.02 -0.06 -0.04 7.74 7.51 1c8yA1 TYR 50 H -0.06 0.24 0.11 -0.55 8.29 8.03 1c8yA1 TYR 50 HA -0.07 0.16 0.82 -0.75 4.56 4.72 1c8yA1 TYR 50 HB2 -0.17 -0.17 -0.25 -0.04 3.06 2.43 1c8yA1 TYR 50 HB3 -0.09 0.11 0.06 -0.04 2.98 3.02 1c8yA1 TYR 50 HD2 -0.07 -0.02 -0.23 -0.04 7.15 6.78 1c8yA1 TYR 50 HE2 -0.03 0.16 -0.29 -0.04 6.85 6.65 1c8yA1 ASP 51 H -0.19 0.77 0.06 -0.55 8.40 8.49 1c8yA1 ASP 51 HA -0.07 0.11 0.82 -0.75 4.63 4.73 1c8yA1 ASP 51 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 1c8yA1 ASP 51 HB3 -0.12 -0.02 0.23 -0.04 2.70 2.75 1c8yA1 THR 52 H -0.19 0.26 0.08 -0.55 8.28 7.89 1c8yA1 THR 52 HA -0.29 0.16 0.32 -0.75 4.39 3.82 1c8yA1 THR 52 HB -0.04 -0.02 0.07 -0.04 4.32 4.29 1c8yA1 THR 52 HG23 0.07 0.05 0.05 -0.04 1.22 1.35 1c8yA1 GLY 53 H -0.11 0.02 -0.16 -0.55 8.43 7.63 1c8yA1 GLY 53 HA2 -0.04 0.11 0.30 -0.51 4.01 3.87 1c8yA1 GLY 53 HA3 -0.06 0.00 0.27 -0.51 4.01 3.71 1c8yA1 THR 54 H -0.10 0.01 -0.09 -0.55 8.28 7.55 1c8yA1 THR 54 HA -0.03 0.17 0.63 -0.75 4.39 4.41 1c8yA1 THR 54 HB -0.02 0.03 0.08 -0.04 4.32 4.37 1c8yA1 THR 54 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 1c8yA1 LYS 55 H -0.18 0.14 -0.57 -0.55 8.42 7.25 1c8yA1 LYS 55 HA -0.23 0.03 0.21 -0.75 4.32 3.57 1c8yA1 LYS 55 HB2 0.04 0.12 0.09 -0.04 1.87 2.08 1c8yA1 LYS 55 HB3 0.15 -0.09 0.17 -0.04 1.79 1.98 1c8yA1 LYS 55 HG2 0.05 0.11 0.04 -0.04 1.46 1.62 1c8yA1 LYS 55 HG3 0.00 0.08 -0.29 -0.04 1.46 1.21 1c8yA1 LYS 55 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 1c8yA1 LYS 55 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.62 1c8yA1 LYS 55 HE2 0.11 -0.04 0.03 -0.04 2.99 3.05 1c8yA1 LYS 55 HE3 0.09 0.05 0.02 -0.04 2.99 3.11 1c8yA1 THR 56 H -0.21 0.21 -0.07 -0.55 8.28 7.66 1c8yA1 THR 56 HA 0.15 0.13 0.95 -0.75 4.39 4.86 1c8yA1 THR 56 HB 0.03 -0.11 -0.02 -0.04 4.32 4.19 1c8yA1 THR 56 HG23 0.16 0.08 -0.06 -0.04 1.22 1.36 1c8yA1 ALA 57 H 0.17 0.10 0.13 -0.55 8.40 8.25 1c8yA1 ALA 57 HA 0.12 0.19 0.74 -0.75 4.34 4.64 1c8yA1 ALA 57 HB3 -0.22 -0.02 0.03 -0.04 1.41 1.15 1c8yA1 TYR 58 H -0.17 0.56 0.25 -0.55 8.29 8.38 1c8yA1 TYR 58 HA 0.40 0.08 0.40 -0.75 4.56 4.68 1c8yA1 TYR 58 HB2 0.12 0.02 0.06 -0.04 3.06 3.22 1c8yA1 TYR 58 HB3 0.11 0.15 -0.20 -0.04 2.98 3.00 1c8yA1 TYR 58 HD2 0.03 0.21 -0.36 -0.04 7.15 6.98 1c8yA1 TYR 58 HE2 -0.01 -0.00 -0.34 -0.04 6.85 6.45 1c8yA1 LEU 59 H 0.37 0.16 0.13 -0.55 8.37 8.49 1c8yA1 LEU 59 HA 0.32 0.26 0.82 -0.75 4.35 5.00 1c8yA1 LEU 59 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 1c8yA1 LEU 59 HB3 -0.01 0.00 0.11 -0.04 1.64 1.70 1c8yA1 LEU 59 HG -0.21 -0.03 -0.25 -0.04 1.64 1.11 1c8yA1 LEU 59 HD13 0.21 0.05 -0.01 -0.04 0.93 1.13 1c8yA1 LEU 59 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 1c8yA1 HIS 60 H 0.11 0.65 0.39 -0.55 8.41 9.02 1c8yA1 HIS 60 HA -0.13 0.19 0.88 -0.75 4.63 4.81 1c8yA1 HIS 60 HB2 0.03 0.04 -0.14 -0.04 3.26 3.15 1c8yA1 HIS 60 HB3 -0.07 -0.03 -0.05 -0.04 3.20 3.01 1c8yA1 HIS 60 HD2 0.08 0.04 -0.02 -0.04 6.97 7.01 1c8yA1 HIS 60 HE1 0.04 -0.05 -0.13 -0.04 7.75 7.57 1c8yA1 PHE 61 H -0.40 0.30 0.14 -0.55 8.34 7.83 1c8yA1 PHE 61 HA -0.25 0.09 0.95 -0.75 4.62 4.65 1c8yA1 PHE 61 HB2 -0.13 0.03 0.12 -0.04 3.15 3.13 1c8yA1 PHE 61 HB3 -0.16 -0.05 -0.02 -0.04 3.06 2.79 1c8yA1 PHE 61 HD2 -0.07 0.03 -0.07 -0.04 7.28 7.12 1c8yA1 PHE 61 HE2 0.05 0.03 -0.08 -0.04 7.38 7.35 1c8yA1 PHE 61 HZ 0.06 0.05 -0.06 -0.04 7.32 7.33 1c8yA1 ASN 62 H -0.13 0.16 0.13 -0.55 8.53 8.14 1c8yA1 ASN 62 HA -0.03 0.19 0.59 -0.75 4.76 4.76 1c8yA1 ASN 62 HB2 0.06 -0.00 0.20 -0.04 2.88 3.09 1c8yA1 ASN 62 HB3 0.08 0.12 0.13 -0.04 2.79 3.07 1c8yA1 ASN 62 HD21 -0.00 -0.00 0.06 -0.04 7.03 7.04 1c8yA1 ASN 62 HD22 0.02 0.11 0.07 -0.04 7.74 7.90 1c8yA1 GLU 63 H 0.04 0.20 0.16 -0.55 8.60 8.45 1c8yA1 GLU 63 HA 0.03 0.13 0.33 -0.75 4.29 4.02 1c8yA1 GLU 63 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 1c8yA1 GLU 63 HB3 0.04 0.06 0.13 -0.04 1.99 2.18 1c8yA1 GLU 63 HG2 0.04 -0.09 0.17 -0.04 2.34 2.42 1c8yA1 GLU 63 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1c8yA1 ASN 64 H 0.00 0.03 -0.22 -0.55 8.53 7.80 1c8yA1 ASN 64 HA -0.02 0.15 0.39 -0.75 4.76 4.54 1c8yA1 ASN 64 HB2 -0.01 -0.14 -0.02 -0.04 2.88 2.66 1c8yA1 ASN 64 HB3 -0.01 0.31 -0.13 -0.04 2.79 2.92 1c8yA1 ASN 64 HD21 0.02 0.07 0.07 -0.04 7.03 7.15 1c8yA1 ASN 64 HD22 0.01 -0.09 0.06 -0.04 7.74 7.68 1c8yA1 VAL 65 H -0.05 0.02 -0.23 -0.55 8.24 7.43 1c8yA1 VAL 65 HA -0.14 0.07 0.32 -0.75 4.13 3.63 1c8yA1 VAL 65 HB -0.07 -0.04 0.12 -0.04 2.12 2.09 1c8yA1 VAL 65 HG13 -0.38 0.02 -0.10 -0.04 0.97 0.47 1c8yA1 VAL 65 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.73 1c8yA1 GLN 66 H -0.04 0.65 -0.24 -0.55 8.47 8.30 1c8yA1 GLN 66 HA -0.14 0.02 0.30 -0.75 4.36 3.79 1c8yA1 GLN 66 HB2 0.09 0.06 -0.04 -0.04 2.15 2.22 1c8yA1 GLN 66 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 1c8yA1 GLN 66 HG2 0.08 0.00 -0.04 -0.04 2.40 2.40 1c8yA1 GLN 66 HG3 0.05 -0.00 -0.14 -0.04 2.39 2.26 1c8yA1 GLN 66 HE21 0.29 0.03 -0.02 -0.04 6.97 7.23 1c8yA1 GLN 66 HE22 0.06 -0.04 0.03 -0.04 7.69 7.71 1c8yA1 ARG 67 H -0.04 0.51 -0.25 -0.55 8.46 8.13 1c8yA1 ARG 67 HA -0.02 0.01 0.42 -0.75 4.34 3.99 1c8yA1 ARG 67 HB2 -0.01 0.08 0.15 -0.04 1.90 2.08 1c8yA1 ARG 67 HB3 -0.03 0.13 0.18 -0.04 1.80 2.04 1c8yA1 ARG 67 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1c8yA1 ARG 67 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1c8yA1 ARG 67 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 1c8yA1 ARG 67 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 1c8yA1 VAL 68 H -0.10 0.47 -0.16 -0.55 8.24 7.91 1c8yA1 VAL 68 HA -0.06 0.04 0.44 -0.75 4.13 3.79 1c8yA1 VAL 68 HB -0.06 -0.04 0.07 -0.04 2.12 2.04 1c8yA1 VAL 68 HG13 -0.13 0.16 0.12 -0.04 0.97 1.07 1c8yA1 VAL 68 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.63 1c8yA1 LEU 69 H -0.25 0.45 -0.18 -0.55 8.37 7.83 1c8yA1 LEU 69 HA -0.32 0.06 0.42 -0.75 4.35 3.75 1c8yA1 LEU 69 HB2 -0.58 0.08 0.16 -0.04 1.64 1.26 1c8yA1 LEU 69 HB3 -1.29 0.02 -0.05 -0.04 1.64 0.28 1c8yA1 LEU 69 HG -1.67 0.03 -0.01 -0.04 1.64 -0.05 1c8yA1 LEU 69 HD13 -0.41 -0.01 -0.05 -0.04 0.93 0.42 1c8yA1 LEU 69 HD23 -1.17 0.00 -0.10 -0.04 0.89 -0.43 1c8yA1 ASP 70 H -0.11 0.63 -0.06 -0.55 8.40 8.32 1c8yA1 ASP 70 HA 0.14 0.04 0.45 -0.75 4.63 4.51 1c8yA1 ASP 70 HB2 0.00 0.10 0.15 -0.04 2.71 2.91 1c8yA1 ASP 70 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 1c8yA1 ASN 71 H -0.03 0.29 -0.59 -0.55 8.53 7.65 1c8yA1 ASN 71 HA 0.01 0.15 0.84 -0.75 4.76 5.01 1c8yA1 ASN 71 HB2 -0.02 0.10 0.16 -0.04 2.88 3.07 1c8yA1 ASN 71 HB3 -0.01 -0.16 0.22 -0.04 2.79 2.80 1c8yA1 ASN 71 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 1c8yA1 ASN 71 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1c8yA1 ALA 72 H 0.03 0.48 -0.42 -0.55 8.40 7.94 1c8yA1 ALA 72 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1c8yA1 ALA 72 HB3 0.06 0.07 0.19 -0.04 1.41 1.69 1c8yA1 VAL 73 H 0.02 0.18 -0.25 -0.55 8.24 7.63 1c8yA1 VAL 73 HA 0.01 0.07 0.31 -0.75 4.13 3.76 1c8yA1 VAL 73 HB 0.01 0.03 0.06 -0.04 2.12 2.17 1c8yA1 VAL 73 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1c8yA1 VAL 73 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1c8yA1 THR 74 H 0.00 0.32 -0.21 -0.55 8.28 7.84 1c8yA1 THR 74 HA -0.00 0.23 1.00 -0.75 4.39 4.86 1c8yA1 THR 74 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1c8yA1 THR 74 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1c8yA1 GLN 75 H -0.01 0.57 0.16 -0.55 8.47 8.64 1c8yA1 GLN 75 HA -0.01 0.08 0.64 -0.75 4.36 4.30 1c8yA1 GLN 75 HB2 -0.04 0.20 -0.01 -0.04 2.15 2.26 1c8yA1 GLN 75 HB3 -0.03 -0.17 0.07 -0.04 2.02 1.85 1c8yA1 GLN 75 HG2 -0.02 0.12 0.09 -0.04 2.40 2.55 1c8yA1 GLN 75 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1c8yA1 GLN 75 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1c8yA1 GLN 75 HE22 -0.02 -0.09 0.05 -0.04 7.69 7.58 1c8yA1 ILE 76 H -0.01 0.51 0.17 -0.55 8.25 8.37 1c8yA1 ILE 76 HA -0.02 0.12 0.98 -0.75 4.18 4.51 1c8yA1 ILE 76 HB -0.01 0.07 0.23 -0.04 1.89 2.14 1c8yA1 ILE 76 HG12 -0.05 -0.04 -0.15 -0.04 1.49 1.20 1c8yA1 ILE 76 HG13 -0.05 -0.10 -0.32 -0.04 1.21 0.70 1c8yA1 ILE 76 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1c8yA1 ILE 76 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.67 1c8yA1 ARG 77 H 0.00 0.77 0.24 -0.55 8.46 8.93 1c8yA1 ARG 77 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1c8yA1 ARG 77 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 1c8yA1 ARG 77 HB3 0.00 0.17 0.14 -0.04 1.80 2.08 1c8yA1 ARG 77 HG2 0.00 -0.06 -0.20 -0.04 1.67 1.38 1c8yA1 ARG 77 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1c8yA1 ARG 77 HD2 0.01 -0.06 0.06 -0.04 3.22 3.18 1c8yA1 ARG 77 HD3 0.00 0.08 -0.01 -0.04 3.22 3.25 1c8yA1 PRO 78 HA 0.00 0.06 0.46 -0.51 4.44 4.45 1c8yA1 PRO 78 HB2 0.00 0.02 -0.07 -0.04 2.28 2.19 1c8yA1 PRO 78 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1c8yA1 PRO 78 HG2 -0.00 -0.05 -0.27 -0.04 2.03 1.66 1c8yA1 PRO 78 HG3 -0.00 0.26 -0.03 -0.04 2.03 2.22 1c8yA1 PRO 78 HD2 -0.00 -0.12 -0.57 -0.04 3.68 2.95 1c8yA1 PRO 78 HD3 0.00 0.38 -0.07 -0.04 3.65 3.91 1c8yA1 LEU 79 H 0.00 0.26 -0.39 -0.55 8.37 7.69 1c8yA1 LEU 79 HA 0.02 0.03 0.33 -0.75 4.35 3.97 1c8yA1 LEU 79 HB2 -0.00 0.15 0.08 -0.04 1.64 1.83 1c8yA1 LEU 79 HB3 0.01 0.06 -0.14 -0.04 1.64 1.53 1c8yA1 LEU 79 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 1c8yA1 LEU 79 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 1c8yA1 LEU 79 HD23 -0.02 0.08 -0.13 -0.04 0.89 0.78 1c8yA1 GLN 80 H 0.01 0.36 -0.11 -0.55 8.47 8.19 1c8yA1 GLN 80 HA 0.02 0.34 0.47 -0.75 4.36 4.43 1c8yA1 GLN 80 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 1c8yA1 GLN 80 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 1c8yA1 GLN 80 HG2 0.01 -0.00 0.10 -0.04 2.40 2.47 1c8yA1 GLN 80 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 1c8yA1 GLN 80 HE21 0.01 0.65 0.20 -0.04 6.97 7.79 1c8yA1 GLN 80 HE22 0.01 -0.19 0.08 -0.04 7.69 7.55 1c8yA1 GLN 81 H 0.01 0.58 -0.08 -0.55 8.47 8.43 1c8yA1 GLN 81 HA 0.01 -0.02 0.40 -0.75 4.36 3.99 1c8yA1 GLN 81 HB2 0.01 0.17 0.12 -0.04 2.15 2.41 1c8yA1 GLN 81 HB3 0.00 -0.07 0.01 -0.04 2.02 1.93 1c8yA1 GLN 81 HG2 0.01 0.35 0.01 -0.04 2.40 2.72 1c8yA1 GLN 81 HG3 0.00 -0.10 -0.04 -0.04 2.39 2.22 1c8yA1 GLN 81 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1c8yA1 GLN 81 HE22 0.00 0.05 0.07 -0.04 7.69 7.77 1c8yA1 GLN 82 H 0.01 0.37 -0.34 -0.55 8.47 7.97 1c8yA1 GLN 82 HA 0.01 0.11 0.69 -0.75 4.36 4.41 1c8yA1 GLN 82 HB2 0.01 -0.04 0.15 -0.04 2.15 2.22 1c8yA1 GLN 82 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1c8yA1 GLN 82 HG2 0.03 0.11 0.09 -0.04 2.40 2.59 1c8yA1 GLN 82 HG3 0.03 -0.00 -0.09 -0.04 2.39 2.28 1c8yA1 GLN 82 HE21 0.03 0.24 0.05 -0.04 6.97 7.26 1c8yA1 GLN 82 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1c8yA1 GLY 83 H 0.02 0.49 -0.52 -0.55 8.43 7.87 1c8yA1 GLY 83 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1c8yA1 GLY 83 HA3 0.02 0.07 0.69 -0.51 4.01 4.27 1c8yA1 ILE 84 H 0.03 0.44 0.03 -0.55 8.25 8.19 1c8yA1 ILE 84 HA 0.05 0.30 0.84 -0.75 4.18 4.61 1c8yA1 ILE 84 HB 0.03 -0.05 -0.11 -0.04 1.89 1.72 1c8yA1 ILE 84 HG12 0.08 0.24 -0.09 -0.04 1.49 1.67 1c8yA1 ILE 84 HG13 0.05 0.01 -0.24 -0.04 1.21 0.99 1c8yA1 ILE 84 HG23 0.04 -0.04 -0.47 -0.04 0.93 0.41 1c8yA1 ILE 84 HD13 0.10 -0.06 -0.15 -0.04 0.88 0.72 1c8yA1 LYS 85 H 0.05 0.74 0.36 -0.55 8.42 9.01 1c8yA1 LYS 85 HA 0.04 0.10 0.66 -0.75 4.32 4.36 1c8yA1 LYS 85 HB2 0.09 0.17 0.18 -0.04 1.87 2.27 1c8yA1 LYS 85 HB3 0.09 -0.13 -0.12 -0.04 1.79 1.59 1c8yA1 LYS 85 HG2 0.11 -0.02 -0.03 -0.04 1.46 1.49 1c8yA1 LYS 85 HG3 0.06 -0.04 0.04 -0.04 1.46 1.49 1c8yA1 LYS 85 HD2 0.05 0.02 -0.12 -0.04 1.69 1.60 1c8yA1 LYS 85 HD3 0.07 0.10 -0.04 -0.04 1.68 1.78 1c8yA1 LYS 85 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.00 1c8yA1 LYS 85 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 1c8yA1 VAL 86 H 0.02 0.20 0.19 -0.55 8.24 8.11 1c8yA1 VAL 86 HA -0.02 0.31 1.13 -0.75 4.13 4.80 1c8yA1 VAL 86 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 1c8yA1 VAL 86 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1c8yA1 VAL 86 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.77 1c8yA1 LEU 87 H -0.04 0.72 0.37 -0.55 8.37 8.88 1c8yA1 LEU 87 HA -0.01 0.22 0.82 -0.75 4.35 4.63 1c8yA1 LEU 87 HB2 0.00 0.01 -0.10 -0.04 1.64 1.52 1c8yA1 LEU 87 HB3 0.02 -0.07 -0.41 -0.04 1.64 1.14 1c8yA1 LEU 87 HG 0.09 -0.00 -0.48 -0.04 1.64 1.21 1c8yA1 LEU 87 HD13 0.10 0.05 -0.53 -0.04 0.93 0.51 1c8yA1 LEU 87 HD23 0.28 -0.01 -0.35 -0.04 0.89 0.77 1c8yA1 LEU 88 H -0.05 0.69 0.33 -0.55 8.37 8.79 1c8yA1 LEU 88 HA -0.09 0.09 1.00 -0.75 4.35 4.59 1c8yA1 LEU 88 HB2 -0.10 0.04 0.08 -0.04 1.64 1.61 1c8yA1 LEU 88 HB3 -0.07 0.04 0.25 -0.04 1.64 1.82 1c8yA1 LEU 88 HG -0.05 0.05 -0.14 -0.04 1.64 1.46 1c8yA1 LEU 88 HD13 -0.21 -0.01 0.08 -0.04 0.93 0.74 1c8yA1 LEU 88 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.76 1c8yA1 SER 89 H -0.04 0.62 0.31 -0.55 8.46 8.81 1c8yA1 SER 89 HA 0.03 0.13 0.84 -0.75 4.49 4.74 1c8yA1 SER 89 HB2 0.07 -0.03 -0.06 -0.04 3.95 3.89 1c8yA1 SER 89 HB3 0.11 -0.04 0.16 -0.04 3.93 4.13 1c8yA1 VAL 90 H 0.08 0.52 0.33 -0.55 8.24 8.62 1c8yA1 VAL 90 HA 0.14 0.19 0.71 -0.75 4.13 4.41 1c8yA1 VAL 90 HB 0.14 -0.06 0.13 -0.04 2.12 2.29 1c8yA1 VAL 90 HG13 0.55 -0.02 -0.27 -0.04 0.97 1.20 1c8yA1 VAL 90 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 1c8yA1 LEU 91 H 0.12 0.67 0.29 -0.55 8.37 8.90 1c8yA1 LEU 91 HA 0.21 0.35 0.98 -0.75 4.35 5.13 1c8yA1 LEU 91 HB2 -0.18 -0.11 -0.05 -0.04 1.64 1.26 1c8yA1 LEU 91 HB3 -0.09 0.10 0.07 -0.04 1.64 1.67 1c8yA1 LEU 91 HG 0.13 0.25 0.13 -0.04 1.64 2.10 1c8yA1 LEU 91 HD13 0.17 -0.01 0.06 -0.04 0.93 1.11 1c8yA1 LEU 91 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1c8yA1 GLY 92 H -0.04 0.27 0.42 -0.55 8.43 8.53 1c8yA1 GLY 92 HA2 -0.28 0.06 0.55 -0.51 4.01 3.83 1c8yA1 GLY 92 HA3 -0.23 -0.15 0.14 -0.51 4.01 3.27 1c8yA1 ASN 93 H -0.20 0.16 0.16 -0.55 8.53 8.10 1c8yA1 ASN 93 HA -0.13 0.24 0.95 -0.75 4.76 5.06 1c8yA1 ASN 93 HB2 -0.03 0.00 -0.19 -0.04 2.88 2.63 1c8yA1 ASN 93 HB3 -0.07 -0.01 0.11 -0.04 2.79 2.78 1c8yA1 ASN 93 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1c8yA1 ASN 93 HD22 -0.04 -0.03 -0.08 -0.04 7.74 7.54 1c8yA1 HIS 94 H -0.32 0.60 0.09 -0.55 8.41 8.25 1c8yA1 HIS 94 HA -0.06 0.04 0.21 -0.75 4.63 4.06 1c8yA1 HIS 94 HB2 -0.05 0.15 0.04 -0.04 3.26 3.35 1c8yA1 HIS 94 HB3 -0.04 -0.04 0.15 -0.04 3.20 3.23 1c8yA1 HIS 94 HD2 -0.08 0.06 -0.27 -0.04 6.97 6.63 1c8yA1 HIS 94 HE1 -0.28 -0.03 -0.02 -0.04 7.75 7.38 1c8yA1 GLN 95 H -0.11 -0.01 -0.24 -0.55 8.47 7.57 1c8yA1 GLN 95 HA -0.01 0.26 0.96 -0.75 4.36 4.82 1c8yA1 GLN 95 HB2 -0.06 -0.06 0.05 -0.04 2.15 2.04 1c8yA1 GLN 95 HB3 0.05 0.00 0.19 -0.04 2.02 2.23 1c8yA1 GLN 95 HG2 0.00 0.04 -0.04 -0.04 2.40 2.36 1c8yA1 GLN 95 HG3 -0.01 0.34 -0.20 -0.04 2.39 2.47 1c8yA1 GLN 95 HE21 -0.13 -0.06 0.02 -0.04 6.97 6.75 1c8yA1 GLN 95 HE22 -0.05 0.12 0.03 -0.04 7.69 7.75 1c8yA1 GLY 96 H -0.19 0.50 -0.09 -0.55 8.43 8.11 1c8yA1 GLY 96 HA2 -0.23 0.06 0.09 -0.51 4.01 3.43 1c8yA1 GLY 96 HA3 -0.27 0.32 0.46 -0.51 4.01 4.01 1c8yA1 ALA 97 H -0.32 0.15 -0.63 -0.55 8.40 7.06 1c8yA1 ALA 97 HA -0.47 0.13 0.61 -0.75 4.34 3.85 1c8yA1 ALA 97 HB3 -0.34 0.01 -0.19 -0.04 1.41 0.85 1c8yA1 GLY 98 H -0.42 0.28 0.09 -0.55 8.43 7.85 1c8yA1 GLY 98 HA2 -0.68 0.20 0.64 -0.51 4.01 3.66 1c8yA1 GLY 98 HA3 -0.69 -0.06 0.20 -0.51 4.01 2.95 1c8yA1 PHE 99 H -0.67 0.16 0.08 -0.55 8.34 7.35 1c8yA1 PHE 99 HA 0.34 0.16 0.31 -0.75 4.62 4.68 1c8yA1 PHE 99 HB2 -0.18 -0.06 0.02 -0.04 3.15 2.89 1c8yA1 PHE 99 HB3 0.23 0.10 0.05 -0.04 3.06 3.40 1c8yA1 PHE 99 HD2 0.24 -0.02 -0.09 -0.04 7.28 7.37 1c8yA1 PHE 99 HE2 0.43 0.05 -0.28 -0.04 7.38 7.54 1c8yA1 PHE 99 HZ 0.30 0.05 -0.51 -0.04 7.32 7.13 1c8yA1 ALA 100 H 0.22 -0.01 -0.38 -0.55 8.40 7.68 1c8yA1 ALA 100 HA 0.14 0.15 0.85 -0.75 4.34 4.72 1c8yA1 ALA 100 HB3 -0.15 0.03 0.01 -0.04 1.41 1.26 1c8yA1 ASN 101 H 0.09 0.33 -0.26 -0.55 8.53 8.13 1c8yA1 ASN 101 HA -0.00 0.22 0.97 -0.75 4.76 5.20 1c8yA1 ASN 101 HB2 -0.02 0.14 -0.17 -0.04 2.88 2.79 1c8yA1 ASN 101 HB3 0.03 -0.11 -0.48 -0.04 2.79 2.19 1c8yA1 ASN 101 HD21 -0.20 0.26 0.13 -0.04 7.03 7.19 1c8yA1 ASN 101 HD22 0.03 0.60 0.05 -0.04 7.74 8.39 1c8yA1 PHE 102 H 0.27 0.05 -0.14 -0.55 8.34 7.96 1c8yA1 PHE 102 HA 0.02 0.14 0.54 -0.75 4.62 4.57 1c8yA1 PHE 102 HB2 0.09 -0.04 0.08 -0.04 3.15 3.23 1c8yA1 PHE 102 HB3 0.07 -0.05 -0.01 -0.04 3.06 3.03 1c8yA1 PHE 102 HD2 0.10 0.00 -0.12 -0.04 7.28 7.22 1c8yA1 PHE 102 HE2 0.09 0.00 -0.11 -0.04 7.38 7.32 1c8yA1 PHE 102 HZ -0.91 -0.00 -0.14 -0.04 7.32 6.23 1c8yA1 PRO 103 HA 0.06 0.12 0.46 -0.51 4.44 4.57 1c8yA1 PRO 103 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 1c8yA1 PRO 103 HB3 0.05 0.09 0.14 -0.04 2.02 2.25 1c8yA1 PRO 103 HG2 0.13 -0.10 0.10 -0.04 2.03 2.12 1c8yA1 PRO 103 HG3 0.10 0.16 0.12 -0.04 2.03 2.37 1c8yA1 PRO 103 HD2 0.22 -0.01 0.26 -0.04 3.68 4.10 1c8yA1 PRO 103 HD3 0.04 0.26 0.26 -0.04 3.65 4.17 1c8yA1 SER 104 H 0.16 0.12 -0.19 -0.55 8.46 8.01 1c8yA1 SER 104 HA 0.07 0.25 0.70 -0.75 4.49 4.75 1c8yA1 SER 104 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 1c8yA1 SER 104 HB3 0.04 0.22 -0.26 -0.04 3.93 3.89 1c8yA1 GLN 105 H -0.13 0.25 0.13 -0.55 8.47 8.17 1c8yA1 GLN 105 HA -0.54 0.10 0.32 -0.75 4.36 3.48 1c8yA1 GLN 105 HB2 -0.61 0.04 0.12 -0.04 2.15 1.66 1c8yA1 GLN 105 HB3 -0.22 -0.01 0.11 -0.04 2.02 1.87 1c8yA1 GLN 105 HG2 -0.60 0.01 0.03 -0.04 2.40 1.80 1c8yA1 GLN 105 HG3 -0.27 0.07 -0.01 -0.04 2.39 2.14 1c8yA1 GLN 105 HE21 -0.06 0.04 -0.07 -0.04 6.97 6.84 1c8yA1 GLN 105 HE22 -0.08 0.05 -0.02 -0.04 7.69 7.59 1c8yA1 GLN 106 H -0.06 0.10 -0.08 -0.55 8.47 7.88 1c8yA1 GLN 106 HA -0.04 0.14 0.33 -0.75 4.36 4.04 1c8yA1 GLN 106 HB2 0.01 -0.04 0.00 -0.04 2.15 2.08 1c8yA1 GLN 106 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 1c8yA1 GLN 106 HG2 -0.02 0.07 0.01 -0.04 2.40 2.41 1c8yA1 GLN 106 HG3 -0.03 -0.09 0.06 -0.04 2.39 2.28 1c8yA1 GLN 106 HE21 0.00 0.04 -0.01 -0.04 6.97 6.97 1c8yA1 GLN 106 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1c8yA1 ALA 107 H 0.04 0.02 -0.36 -0.55 8.40 7.56 1c8yA1 ALA 107 HA 0.12 0.13 0.48 -0.75 4.34 4.32 1c8yA1 ALA 107 HB3 0.24 0.01 0.09 -0.04 1.41 1.70 1c8yA1 ALA 108 H -0.07 0.49 -0.09 -0.55 8.40 8.18 1c8yA1 ALA 108 HA -1.46 -0.01 0.35 -0.75 4.34 2.47 1c8yA1 ALA 108 HB3 -0.18 0.01 0.00 -0.04 1.41 1.20 1c8yA1 SER 109 H -0.09 0.54 -0.22 -0.55 8.46 8.15 1c8yA1 SER 109 HA -0.04 0.02 0.36 -0.75 4.49 4.08 1c8yA1 SER 109 HB2 -0.05 0.04 0.08 -0.04 3.95 3.97 1c8yA1 SER 109 HB3 -0.03 0.07 0.09 -0.04 3.93 4.03 1c8yA1 ALA 110 H 0.02 0.47 -0.20 -0.55 8.40 8.14 1c8yA1 ALA 110 HA 0.05 0.05 0.47 -0.75 4.34 4.15 1c8yA1 ALA 110 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 1c8yA1 PHE 111 H 0.17 0.42 -0.21 -0.55 8.34 8.16 1c8yA1 PHE 111 HA 0.14 0.00 0.39 -0.75 4.62 4.41 1c8yA1 PHE 111 HB2 0.31 0.02 0.02 -0.04 3.15 3.47 1c8yA1 PHE 111 HB3 -0.12 0.16 0.07 -0.04 3.06 3.13 1c8yA1 PHE 111 HD2 0.31 0.04 -0.16 -0.04 7.28 7.42 1c8yA1 PHE 111 HE2 0.43 -0.02 -0.36 -0.04 7.38 7.39 1c8yA1 PHE 111 HZ 0.37 0.01 -0.19 -0.04 7.32 7.48 1c8yA1 ALA 112 H 0.04 0.49 -0.11 -0.55 8.40 8.28 1c8yA1 ALA 112 HA -0.04 -0.01 0.50 -0.75 4.34 4.04 1c8yA1 ALA 112 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1c8yA1 LYS 113 H -0.00 0.48 -0.30 -0.55 8.42 8.04 1c8yA1 LYS 113 HA -0.02 0.06 0.38 -0.75 4.32 3.98 1c8yA1 LYS 113 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 1c8yA1 LYS 113 HB3 0.01 0.15 0.14 -0.04 1.79 2.05 1c8yA1 LYS 113 HG2 0.00 -0.04 -0.17 -0.04 1.46 1.21 1c8yA1 LYS 113 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.46 1c8yA1 LYS 113 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1c8yA1 LYS 113 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1c8yA1 LYS 113 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1c8yA1 LYS 113 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1c8yA1 GLN 114 H -0.03 0.35 -0.19 -0.55 8.47 8.05 1c8yA1 GLN 114 HA -0.00 0.04 0.47 -0.75 4.36 4.12 1c8yA1 GLN 114 HB2 -0.17 0.14 0.18 -0.04 2.15 2.26 1c8yA1 GLN 114 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 1c8yA1 GLN 114 HG2 0.05 -0.00 0.06 -0.04 2.40 2.47 1c8yA1 GLN 114 HG3 0.08 0.26 0.11 -0.04 2.39 2.80 1c8yA1 GLN 114 HE21 0.19 -0.01 0.04 -0.04 6.97 7.14 1c8yA1 GLN 114 HE22 0.11 0.04 0.01 -0.04 7.69 7.81 1c8yA1 LEU 115 H -0.20 0.41 -0.31 -0.55 8.37 7.71 1c8yA1 LEU 115 HA -0.08 -0.02 0.40 -0.75 4.35 3.90 1c8yA1 LEU 115 HB2 -0.13 0.19 0.22 -0.04 1.64 1.89 1c8yA1 LEU 115 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.45 1c8yA1 LEU 115 HG -0.68 0.17 0.05 -0.04 1.64 1.14 1c8yA1 LEU 115 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1c8yA1 LEU 115 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.59 1c8yA1 SER 116 H -0.05 0.75 0.07 -0.55 8.46 8.68 1c8yA1 SER 116 HA -0.03 0.02 0.31 -0.75 4.49 4.04 1c8yA1 SER 116 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 1c8yA1 SER 116 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 1c8yA1 ASP 117 H -0.01 0.54 -0.38 -0.55 8.40 8.00 1c8yA1 ASP 117 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1c8yA1 ASP 117 HB2 0.01 0.10 0.21 -0.04 2.71 2.98 1c8yA1 ASP 117 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1c8yA1 ALA 118 H 0.05 0.54 -0.13 -0.55 8.40 8.31 1c8yA1 ALA 118 HA 0.20 -0.02 0.38 -0.75 4.34 4.14 1c8yA1 ALA 118 HB3 0.28 0.01 0.11 -0.04 1.41 1.77 1c8yA1 VAL 119 H 0.04 0.56 -0.18 -0.55 8.24 8.11 1c8yA1 VAL 119 HA 0.05 -0.07 0.38 -0.75 4.13 3.73 1c8yA1 VAL 119 HB -0.01 0.13 0.09 -0.04 2.12 2.29 1c8yA1 VAL 119 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.67 1c8yA1 VAL 119 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.80 1c8yA1 ALA 120 H 0.00 0.49 -0.17 -0.55 8.40 8.17 1c8yA1 ALA 120 HA -0.01 0.07 0.44 -0.75 4.34 4.09 1c8yA1 ALA 120 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1c8yA1 LYS 121 H -0.06 0.73 0.07 -0.55 8.42 8.60 1c8yA1 LYS 121 HA -0.16 0.00 0.40 -0.75 4.32 3.80 1c8yA1 LYS 121 HB2 -0.19 -0.02 0.12 -0.04 1.87 1.74 1c8yA1 LYS 121 HB3 -0.38 0.03 0.15 -0.04 1.79 1.54 1c8yA1 LYS 121 HG2 -1.16 0.03 -0.29 -0.04 1.46 0.00 1c8yA1 LYS 121 HG3 -0.34 -0.03 0.05 -0.04 1.46 1.09 1c8yA1 LYS 121 HD2 -0.18 -0.02 -0.01 -0.04 1.69 1.44 1c8yA1 LYS 121 HD3 -0.41 -0.03 -0.04 -0.04 1.68 1.17 1c8yA1 LYS 121 HE2 -0.31 0.01 -0.04 -0.04 2.99 2.61 1c8yA1 LYS 121 HE3 -0.15 -0.00 -0.01 -0.04 2.99 2.79 1c8yA1 TYR 122 H 0.00 0.49 -0.20 -0.55 8.29 8.02 1c8yA1 TYR 122 HA -0.02 0.16 0.83 -0.75 4.56 4.78 1c8yA1 TYR 122 HB2 -0.05 0.06 0.08 -0.04 3.06 3.10 1c8yA1 TYR 122 HB3 -0.06 -0.06 0.17 -0.04 2.98 2.99 1c8yA1 TYR 122 HD2 -0.02 0.21 0.06 -0.04 7.15 7.36 1c8yA1 TYR 122 HE2 0.12 -0.04 -0.11 -0.04 6.85 6.79 1c8yA1 GLY 123 H 0.01 0.33 -0.36 -0.55 8.43 7.87 1c8yA1 GLY 123 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1c8yA1 GLY 123 HA3 0.02 -0.04 0.48 -0.51 4.01 3.96 1c8yA1 LEU 124 H 0.04 0.42 0.07 -0.55 8.37 8.36 1c8yA1 LEU 124 HA 0.01 0.08 0.59 -0.75 4.35 4.28 1c8yA1 LEU 124 HB2 0.02 0.00 0.15 -0.04 1.64 1.78 1c8yA1 LEU 124 HB3 -0.00 -0.11 0.15 -0.04 1.64 1.63 1c8yA1 LEU 124 HG -0.04 -0.06 -0.10 -0.04 1.64 1.40 1c8yA1 LEU 124 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 1c8yA1 LEU 124 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1c8yA1 ASP 125 H 0.01 0.58 0.41 -0.55 8.40 8.85 1c8yA1 ASP 125 HA 0.01 0.22 0.81 -0.75 4.63 4.92 1c8yA1 ASP 125 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1c8yA1 ASP 125 HB3 0.04 -0.00 0.14 -0.04 2.70 2.83 1c8yA1 GLY 126 H 0.00 0.15 0.17 -0.55 8.43 8.20 1c8yA1 GLY 126 HA2 -0.02 0.13 0.40 -0.51 4.01 4.02 1c8yA1 GLY 126 HA3 0.02 0.09 0.51 -0.51 4.01 4.12 1c8yA1 VAL 127 H -0.04 0.77 0.33 -0.55 8.24 8.75 1c8yA1 VAL 127 HA -0.10 0.16 0.99 -0.75 4.13 4.43 1c8yA1 VAL 127 HB -0.24 0.04 0.11 -0.04 2.12 1.98 1c8yA1 VAL 127 HG13 -0.60 -0.01 -0.15 -0.04 0.97 0.16 1c8yA1 VAL 127 HG23 -0.13 -0.00 -0.15 -0.04 0.95 0.62 1c8yA1 ASP 128 H -0.10 0.67 0.25 -0.55 8.40 8.67 1c8yA1 ASP 128 HA 0.09 0.17 0.82 -0.75 4.63 4.96 1c8yA1 ASP 128 HB2 0.20 0.05 -0.26 -0.04 2.71 2.67 1c8yA1 ASP 128 HB3 0.10 -0.08 -0.06 -0.04 2.70 2.62 1c8yA1 PHE 129 H 0.29 0.69 0.30 -0.55 8.34 9.06 1c8yA1 PHE 129 HA -0.00 0.18 1.06 -0.75 4.62 5.10 1c8yA1 PHE 129 HB2 0.29 0.09 0.24 -0.04 3.15 3.72 1c8yA1 PHE 129 HB3 0.01 -0.12 -0.01 -0.04 3.06 2.91 1c8yA1 PHE 129 HD2 -0.65 0.04 -0.02 -0.04 7.28 6.61 1c8yA1 PHE 129 HE2 -0.14 0.03 -0.09 -0.04 7.38 7.13 1c8yA1 PHE 129 HZ -0.05 0.04 -0.12 -0.04 7.32 7.15 1c8yA1 ALA 130 H 0.48 0.71 0.25 -0.55 8.40 9.30 1c8yA1 ALA 130 HA 0.46 0.23 0.94 -0.75 4.34 5.22 1c8yA1 ALA 130 HB3 0.20 0.01 -0.01 -0.04 1.41 1.57 1c8yA1 ASP 131 H 0.29 0.36 0.06 -0.55 8.40 8.57 1c8yA1 ASP 131 HA 0.12 0.03 0.70 -0.75 4.63 4.73 1c8yA1 ASP 131 HB2 0.24 0.04 0.13 -0.04 2.71 3.08 1c8yA1 ASP 131 HB3 0.05 0.23 0.31 -0.04 2.70 3.25 1c8yA1 GLU 132 H -0.01 0.47 0.34 -0.55 8.60 8.85 1c8yA1 GLU 132 HA -0.19 0.09 0.77 -0.75 4.29 4.21 1c8yA1 GLU 132 HB2 -0.06 0.05 -0.30 -0.04 2.09 1.73 1c8yA1 GLU 132 HB3 -0.28 0.06 -0.03 -0.04 1.99 1.70 1c8yA1 GLU 132 HG2 -1.55 0.00 -0.04 -0.04 2.34 0.72 1c8yA1 GLU 132 HG3 -0.39 -0.02 0.09 -0.04 2.34 1.98 1c8yA1 TYR 133 H -0.29 0.20 0.14 -0.55 8.29 7.79 1c8yA1 TYR 133 HA -0.17 0.09 0.31 -0.75 4.56 4.03 1c8yA1 TYR 133 HB2 -0.35 0.33 0.03 -0.04 3.06 3.03 1c8yA1 TYR 133 HB3 -0.94 0.00 0.08 -0.04 2.98 2.08 1c8yA1 TYR 133 HD2 -0.03 0.07 -0.06 -0.04 7.15 7.09 1c8yA1 TYR 133 HE2 0.10 0.03 -0.04 -0.04 6.85 6.89 1c8yA1 ALA 134 H -0.25 0.07 -0.36 -0.55 8.40 7.30 1c8yA1 ALA 134 HA -0.37 0.04 0.43 -0.75 4.34 3.68 1c8yA1 ALA 134 HB3 -0.83 0.01 -0.14 -0.04 1.41 0.41 1c8yA1 GLU 135 H -0.20 -0.01 -0.24 -0.55 8.60 7.60 1c8yA1 GLU 135 HA -0.04 0.07 0.21 -0.75 4.29 3.77 1c8yA1 GLU 135 HB2 -0.06 0.04 -0.25 -0.04 2.09 1.78 1c8yA1 GLU 135 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1c8yA1 GLU 135 HG2 0.05 0.04 -0.03 -0.04 2.34 2.35 1c8yA1 GLU 135 HG3 0.03 -0.14 -0.23 -0.04 2.34 1.96 1c8yA1 TYR 136 H -0.20 -0.10 -0.19 -0.55 8.29 7.25 1c8yA1 TYR 136 HA -0.16 0.30 0.26 -0.75 4.56 4.20 1c8yA1 TYR 136 HB2 -0.09 -0.05 0.07 -0.04 3.06 2.95 1c8yA1 TYR 136 HB3 -0.11 0.25 0.00 -0.04 2.98 3.08 1c8yA1 TYR 136 HD2 -0.14 0.16 -0.03 -0.04 7.15 7.10 1c8yA1 TYR 136 HE2 -0.16 -0.09 -0.09 -0.04 6.85 6.47 1c8yA1 GLY 137 H -0.08 0.20 0.05 -0.55 8.43 8.05 1c8yA1 GLY 137 HA2 -0.03 0.36 0.21 -0.51 4.01 4.03 1c8yA1 GLY 137 HA3 -0.01 0.15 0.83 -0.51 4.01 4.47 1c8yA1 ASN 138 H -0.07 0.47 -0.07 -0.55 8.53 8.31 1c8yA1 ASN 138 HA -0.02 0.01 0.34 -0.75 4.76 4.33 1c8yA1 ASN 138 HB2 -0.07 -0.06 -0.25 -0.04 2.88 2.46 1c8yA1 ASN 138 HB3 -0.02 0.01 -0.05 -0.04 2.79 2.69 1c8yA1 ASN 138 HD21 0.02 -0.09 0.02 -0.04 7.03 6.94 1c8yA1 ASN 138 HD22 0.00 0.35 0.05 -0.04 7.74 8.10 1c8yA1 ASN 139 H 0.01 0.11 0.16 -0.55 8.53 8.26 1c8yA1 ASN 139 HA 0.04 0.00 0.36 -0.75 4.76 4.41 1c8yA1 ASN 139 HB2 0.13 0.21 -0.25 -0.04 2.88 2.93 1c8yA1 ASN 139 HB3 0.20 -0.04 0.16 -0.04 2.79 3.06 1c8yA1 ASN 139 HD21 0.05 -0.01 0.03 -0.04 7.03 7.06 1c8yA1 ASN 139 HD22 0.14 0.25 -0.02 -0.04 7.74 8.07 1c8yA1 GLY 140 H -0.00 0.13 -0.20 -0.55 8.43 7.81 1c8yA1 GLY 140 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 1c8yA1 GLY 140 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 1c8yA1 THR 141 H -0.09 0.37 -0.44 -0.55 8.28 7.56 1c8yA1 THR 141 HA -0.13 0.13 0.54 -0.75 4.39 4.18 1c8yA1 THR 141 HB -0.28 -0.03 0.02 -0.04 4.32 3.99 1c8yA1 THR 141 HG23 -0.78 0.01 -0.23 -0.04 1.22 0.18 1c8yA1 ALA 142 H -0.09 0.11 0.13 -0.55 8.40 8.00 1c8yA1 ALA 142 HA -0.04 0.15 0.63 -0.75 4.34 4.33 1c8yA1 ALA 142 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 1c8yA1 GLN 143 H -0.05 0.10 0.10 -0.55 8.47 8.08 1c8yA1 GLN 143 HA -0.07 0.06 0.46 -0.75 4.36 4.06 1c8yA1 GLN 143 HB2 -0.07 -0.01 0.06 -0.04 2.15 2.09 1c8yA1 GLN 143 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 1c8yA1 GLN 143 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 1c8yA1 GLN 143 HG3 -0.04 0.00 0.00 -0.04 2.39 2.31 1c8yA1 GLN 143 HE21 0.01 0.26 -0.23 -0.04 6.97 6.98 1c8yA1 GLN 143 HE22 -0.01 0.01 -0.23 -0.04 7.69 7.42 1c8yA1 PRO 144 HA -0.29 0.11 0.27 -0.51 4.44 4.03 1c8yA1 PRO 144 HB2 -0.29 0.12 -0.02 -0.04 2.28 2.05 1c8yA1 PRO 144 HB3 -0.78 -0.20 0.03 -0.04 2.02 1.03 1c8yA1 PRO 144 HG2 -0.26 0.09 0.08 -0.04 2.03 1.89 1c8yA1 PRO 144 HG3 -0.47 -0.04 0.07 -0.04 2.03 1.56 1c8yA1 PRO 144 HD2 -0.29 0.12 0.18 -0.04 3.68 3.65 1c8yA1 PRO 144 HD3 -1.05 0.01 0.12 -0.04 3.65 2.68 1c8yA1 ASN 145 H -0.10 0.57 0.44 -0.55 8.53 8.90 1c8yA1 ASN 145 HA -0.08 0.20 0.80 -0.75 4.76 4.92 1c8yA1 ASN 145 HB2 -0.07 -0.09 0.18 -0.04 2.88 2.86 1c8yA1 ASN 145 HB3 -0.05 0.15 0.05 -0.04 2.79 2.89 1c8yA1 ASN 145 HD21 0.04 0.25 -0.17 -0.04 7.03 7.10 1c8yA1 ASN 145 HD22 -0.02 0.09 -0.07 -0.04 7.74 7.71 1c8yA1 ASP 146 H -0.10 0.17 0.14 -0.55 8.40 8.07 1c8yA1 ASP 146 HA -0.05 0.29 0.73 -0.75 4.63 4.84 1c8yA1 ASP 146 HB2 0.06 0.07 0.23 -0.04 2.71 3.03 1c8yA1 ASP 146 HB3 0.01 0.07 0.08 -0.04 2.70 2.81 1c8yA1 SER 147 H -0.25 0.00 -0.18 -0.55 8.46 7.49 1c8yA1 SER 147 HA -0.58 0.27 0.91 -0.75 4.49 4.34 1c8yA1 SER 147 HB2 -0.71 -0.00 -0.07 -0.04 3.95 3.13 1c8yA1 SER 147 HB3 -2.04 0.04 -0.06 -0.04 3.93 1.84 1c8yA1 SER 148 H -0.06 0.06 -0.06 -0.55 8.46 7.85 1c8yA1 SER 148 HA 0.16 0.06 0.26 -0.75 4.49 4.21 1c8yA1 SER 148 HB2 0.14 0.21 -0.07 -0.04 3.95 4.18 1c8yA1 SER 148 HB3 0.13 0.05 0.02 -0.04 3.93 4.09 1c8yA1 PHE 149 H 0.21 0.16 -0.06 -0.55 8.34 8.09 1c8yA1 PHE 149 HA 0.02 0.06 0.41 -0.75 4.62 4.36 1c8yA1 PHE 149 HB2 0.03 -0.10 0.05 -0.04 3.15 3.09 1c8yA1 PHE 149 HB3 -0.00 0.34 0.02 -0.04 3.06 3.38 1c8yA1 PHE 149 HD2 -0.01 0.14 -0.10 -0.04 7.28 7.27 1c8yA1 PHE 149 HE2 -0.63 0.02 -0.14 -0.04 7.38 6.59 1c8yA1 PHE 149 HZ -0.16 0.04 -0.08 -0.04 7.32 7.08 1c8yA1 VAL 150 H 0.00 0.14 -0.42 -0.55 8.24 7.42 1c8yA1 VAL 150 HA -0.11 0.05 0.35 -0.75 4.13 3.68 1c8yA1 VAL 150 HB -0.13 0.05 0.05 -0.04 2.12 2.05 1c8yA1 VAL 150 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1c8yA1 VAL 150 HG23 0.06 0.03 -0.30 -0.04 0.95 0.70 1c8yA1 HIS 151 H -0.13 0.59 -0.16 -0.55 8.41 8.17 1c8yA1 HIS 151 HA -0.03 0.03 0.32 -0.75 4.63 4.21 1c8yA1 HIS 151 HB2 -0.02 0.16 0.10 -0.04 3.26 3.46 1c8yA1 HIS 151 HB3 -0.05 -0.07 -0.01 -0.04 3.20 3.03 1c8yA1 HIS 151 HD2 -0.03 -0.07 -0.36 -0.04 6.97 6.47 1c8yA1 HIS 151 HE1 0.13 0.05 -0.04 -0.04 7.75 7.84 1c8yA1 LEU 152 H -0.00 0.53 -0.07 -0.55 8.37 8.28 1c8yA1 LEU 152 HA -0.07 0.02 0.34 -0.75 4.35 3.88 1c8yA1 LEU 152 HB2 -0.06 -0.06 0.09 -0.04 1.64 1.57 1c8yA1 LEU 152 HB3 -0.04 0.07 0.16 -0.04 1.64 1.79 1c8yA1 LEU 152 HG -0.05 0.05 -0.26 -0.04 1.64 1.34 1c8yA1 LEU 152 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 1c8yA1 LEU 152 HD23 0.46 -0.02 -0.04 -0.04 0.89 1.24 1c8yA1 VAL 153 H -0.37 0.70 -0.07 -0.55 8.24 7.95 1c8yA1 VAL 153 HA -0.28 0.01 0.41 -0.75 4.13 3.51 1c8yA1 VAL 153 HB -0.40 0.05 0.11 -0.04 2.12 1.84 1c8yA1 VAL 153 HG13 -0.55 0.02 -0.13 -0.04 0.97 0.26 1c8yA1 VAL 153 HG23 -1.12 0.01 -0.02 -0.04 0.95 -0.21 1c8yA1 THR 154 H -0.12 0.60 -0.11 -0.55 8.28 8.10 1c8yA1 THR 154 HA -0.09 0.05 0.31 -0.75 4.39 3.90 1c8yA1 THR 154 HB 0.01 0.01 0.09 -0.04 4.32 4.40 1c8yA1 THR 154 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1c8yA1 ALA 155 H -0.04 0.44 -0.29 -0.55 8.40 7.96 1c8yA1 ALA 155 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1c8yA1 ALA 155 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1c8yA1 LEU 156 H -0.05 0.54 -0.06 -0.55 8.37 8.25 1c8yA1 LEU 156 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1c8yA1 LEU 156 HB2 0.04 -0.05 0.14 -0.04 1.64 1.73 1c8yA1 LEU 156 HB3 -0.02 0.09 0.15 -0.04 1.64 1.81 1c8yA1 LEU 156 HG -0.05 0.10 -0.24 -0.04 1.64 1.41 1c8yA1 LEU 156 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1c8yA1 LEU 156 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1c8yA1 ARG 157 H -0.10 0.62 -0.10 -0.55 8.46 8.33 1c8yA1 ARG 157 HA -0.09 0.12 0.28 -0.75 4.34 3.90 1c8yA1 ARG 157 HB2 -0.16 0.01 0.07 -0.04 1.90 1.77 1c8yA1 ARG 157 HB3 -0.11 0.03 0.07 -0.04 1.80 1.75 1c8yA1 ARG 157 HG2 -0.10 -0.07 -0.01 -0.04 1.67 1.45 1c8yA1 ARG 157 HG3 -0.07 -0.04 -0.24 -0.04 1.67 1.28 1c8yA1 ARG 157 HD2 -0.06 0.00 0.04 -0.04 3.22 3.16 1c8yA1 ARG 157 HD3 -0.07 -0.01 0.04 -0.04 3.22 3.14 1c8yA1 ALA 158 H -0.05 0.38 -0.33 -0.55 8.40 7.86 1c8yA1 ALA 158 HA -0.03 0.01 0.42 -0.75 4.34 3.98 1c8yA1 ALA 158 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1c8yA1 ASN 159 H -0.04 0.42 -0.25 -0.55 8.53 8.11 1c8yA1 ASN 159 HA -0.02 -0.04 0.39 -0.75 4.76 4.34 1c8yA1 ASN 159 HB2 -0.03 0.14 0.18 -0.04 2.88 3.12 1c8yA1 ASN 159 HB3 -0.03 -0.10 -0.06 -0.04 2.79 2.56 1c8yA1 ASN 159 HD21 -0.02 -0.08 -0.16 -0.04 7.03 6.73 1c8yA1 ASN 159 HD22 -0.03 -0.01 -0.30 -0.04 7.74 7.36 1c8yA1 MET 160 H -0.04 0.53 -0.20 -0.55 8.47 8.21 1c8yA1 MET 160 HA -0.02 0.13 0.72 -0.75 4.52 4.59 1c8yA1 MET 160 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.08 1c8yA1 MET 160 HB3 -0.03 0.01 0.00 -0.04 2.03 1.98 1c8yA1 MET 160 HG2 -0.04 0.06 -0.02 -0.04 2.63 2.59 1c8yA1 MET 160 HG3 -0.05 0.04 0.01 -0.04 2.56 2.52 1c8yA1 MET 160 HE3 -0.06 0.00 -0.10 -0.04 2.10 1.90 1c8yA1 PRO 161 HA -0.04 0.17 0.44 -0.51 4.44 4.50 1c8yA1 PRO 161 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.18 1c8yA1 PRO 161 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 1c8yA1 PRO 161 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 1c8yA1 PRO 161 HG3 -0.02 0.01 0.05 -0.04 2.03 2.02 1c8yA1 PRO 161 HD2 -0.02 0.09 -0.03 -0.04 3.68 3.68 1c8yA1 PRO 161 HD3 -0.03 0.40 -0.22 -0.04 3.65 3.76 1c8yA1 ASP 162 H -0.02 0.05 -0.25 -0.55 8.40 7.63 1c8yA1 ASP 162 HA -0.02 0.24 0.87 -0.75 4.63 4.97 1c8yA1 ASP 162 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1c8yA1 ASP 162 HB3 -0.01 0.00 0.16 -0.04 2.70 2.82 1c8yA1 LYS 163 H -0.03 0.37 -0.25 -0.55 8.42 7.96 1c8yA1 LYS 163 HA -0.00 0.20 0.94 -0.75 4.32 4.71 1c8yA1 LYS 163 HB2 -0.02 0.01 0.03 -0.04 1.87 1.84 1c8yA1 LYS 163 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 1c8yA1 LYS 163 HG2 -0.00 0.10 -0.20 -0.04 1.46 1.32 1c8yA1 LYS 163 HG3 -0.01 -0.14 -0.20 -0.04 1.46 1.07 1c8yA1 LYS 163 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.45 1c8yA1 LYS 163 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.49 1c8yA1 LYS 163 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1c8yA1 LYS 163 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.79 1c8yA1 ILE 164 H 0.01 0.65 0.41 -0.55 8.25 8.77 1c8yA1 ILE 164 HA -0.02 0.20 0.82 -0.75 4.18 4.42 1c8yA1 ILE 164 HB 0.08 -0.12 -0.09 -0.04 1.89 1.72 1c8yA1 ILE 164 HG12 0.05 0.10 0.02 -0.04 1.49 1.62 1c8yA1 ILE 164 HG13 0.14 -0.07 -0.11 -0.04 1.21 1.13 1c8yA1 ILE 164 HG23 0.18 -0.02 -0.26 -0.04 0.93 0.79 1c8yA1 ILE 164 HD13 0.05 0.02 -0.09 -0.04 0.88 0.83 1c8yA1 ILE 165 H -0.02 0.28 0.24 -0.55 8.25 8.20 1c8yA1 ILE 165 HA -0.01 0.25 0.92 -0.75 4.18 4.58 1c8yA1 ILE 165 HB -0.19 0.17 0.22 -0.04 1.89 2.05 1c8yA1 ILE 165 HG12 -0.08 -0.07 -0.05 -0.04 1.49 1.25 1c8yA1 ILE 165 HG13 -0.08 0.04 -0.65 -0.04 1.21 0.49 1c8yA1 ILE 165 HG23 -0.14 -0.04 -0.06 -0.04 0.93 0.65 1c8yA1 ILE 165 HD13 -0.14 0.03 -0.14 -0.04 0.88 0.59 1c8yA1 SER 166 H 0.12 0.54 0.45 -0.55 8.46 9.02 1c8yA1 SER 166 HA 0.14 0.33 1.07 -0.75 4.49 5.27 1c8yA1 SER 166 HB2 -0.93 -0.01 -0.08 -0.04 3.95 2.88 1c8yA1 SER 166 HB3 0.15 0.05 -0.15 -0.04 3.93 3.93 1c8yA1 LEU 167 H -0.53 0.48 0.25 -0.55 8.37 8.02 1c8yA1 LEU 167 HA 0.08 0.10 1.04 -0.75 4.35 4.82 1c8yA1 LEU 167 HB2 -0.95 0.05 -0.08 -0.04 1.64 0.61 1c8yA1 LEU 167 HB3 -0.53 0.04 0.21 -0.04 1.64 1.31 1c8yA1 LEU 167 HG -0.20 -0.03 -0.53 -0.04 1.64 0.85 1c8yA1 LEU 167 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1c8yA1 LEU 167 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.44 1c8yA1 TYR 168 H 0.26 0.53 0.22 -0.55 8.29 8.75 1c8yA1 TYR 168 HA 0.17 0.12 0.60 -0.75 4.56 4.69 1c8yA1 TYR 168 HB2 0.51 -0.04 -0.06 -0.04 3.06 3.43 1c8yA1 TYR 168 HB3 0.25 0.01 0.26 -0.04 2.98 3.47 1c8yA1 TYR 168 HD2 0.31 -0.04 -0.11 -0.04 7.15 7.26 1c8yA1 TYR 168 HE2 -0.28 -0.01 -0.10 -0.04 6.85 6.42 1c8yA1 ASN 169 H -0.17 0.76 0.26 -0.55 8.53 8.83 1c8yA1 ASN 169 HA -0.13 -0.01 0.18 -0.75 4.76 4.04 1c8yA1 ASN 169 HB2 -0.15 0.04 0.05 -0.04 2.88 2.78 1c8yA1 ASN 169 HB3 -0.17 0.00 0.22 -0.04 2.79 2.80 1c8yA1 ASN 169 HD21 -0.06 -0.12 0.02 -0.04 7.03 6.83 1c8yA1 ASN 169 HD22 -0.08 0.12 -0.03 -0.04 7.74 7.71 1c8yA1 ILE 170 H -0.05 0.44 0.46 -0.55 8.25 8.55 1c8yA1 ILE 170 HA -0.08 0.10 0.67 -0.75 4.18 4.12 1c8yA1 ILE 170 HB -0.33 0.08 -0.47 -0.04 1.89 1.13 1c8yA1 ILE 170 HG12 -0.04 -0.09 0.07 -0.04 1.49 1.39 1c8yA1 ILE 170 HG13 -0.07 0.07 0.11 -0.04 1.21 1.28 1c8yA1 ILE 170 HG23 0.16 0.04 -0.28 -0.04 0.93 0.81 1c8yA1 ILE 170 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1c8yA1 GLY 171 H -0.03 0.12 0.14 -0.55 8.43 8.12 1c8yA1 GLY 171 HA2 -0.02 0.03 0.43 -0.51 4.01 3.95 1c8yA1 GLY 171 HA3 -0.00 0.27 0.56 -0.51 4.01 4.33 1c8yA1 PRO 172 HA -0.10 0.15 0.37 -0.51 4.44 4.36 1c8yA1 PRO 172 HB2 -0.22 -0.11 0.09 -0.04 2.28 1.99 1c8yA1 PRO 172 HB3 -0.26 0.14 0.08 -0.04 2.02 1.93 1c8yA1 PRO 172 HG2 -0.13 -0.00 0.10 -0.04 2.03 1.95 1c8yA1 PRO 172 HG3 -0.10 0.13 0.09 -0.04 2.03 2.11 1c8yA1 PRO 172 HD2 0.08 0.04 0.24 -0.04 3.68 4.00 1c8yA1 PRO 172 HD3 0.01 0.14 0.25 -0.04 3.65 4.01 1c8yA1 ALA 173 H -0.12 0.06 -0.10 -0.55 8.40 7.69 1c8yA1 ALA 173 HA -0.29 0.09 0.34 -0.75 4.34 3.73 1c8yA1 ALA 173 HB3 -0.95 -0.01 0.01 -0.04 1.41 0.42 1c8yA1 ALA 174 H -0.16 0.22 -0.25 -0.55 8.40 7.67 1c8yA1 ALA 174 HA -0.06 0.05 0.19 -0.75 4.34 3.77 1c8yA1 ALA 174 HB3 -0.08 0.04 -0.05 -0.04 1.41 1.28 1c8yA1 SER 175 H -0.07 0.29 -0.76 -0.55 8.46 7.39 1c8yA1 SER 175 HA -0.02 0.14 0.79 -0.75 4.49 4.65 1c8yA1 SER 175 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 1c8yA1 SER 175 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.92 1c8yA1 ARG 176 H 0.01 0.65 -0.13 -0.55 8.46 8.44 1c8yA1 ARG 176 HA 0.04 0.15 0.89 -0.75 4.34 4.66 1c8yA1 ARG 176 HB2 0.03 -0.03 0.21 -0.04 1.90 2.06 1c8yA1 ARG 176 HB3 0.04 -0.06 0.15 -0.04 1.80 1.89 1c8yA1 ARG 176 HG2 -0.02 -0.00 -0.06 -0.04 1.67 1.55 1c8yA1 ARG 176 HG3 -0.03 0.00 -0.36 -0.04 1.67 1.23 1c8yA1 ARG 176 HD2 -0.10 -0.10 -0.18 -0.04 3.22 2.80 1c8yA1 ARG 176 HD3 -0.06 0.27 -0.03 -0.04 3.22 3.36 1c8yA1 LEU 177 H 0.07 0.22 -0.18 -0.55 8.37 7.93 1c8yA1 LEU 177 HA 0.16 0.18 0.70 -0.75 4.35 4.64 1c8yA1 LEU 177 HB2 0.06 0.04 -0.03 -0.04 1.64 1.67 1c8yA1 LEU 177 HB3 0.10 -0.13 0.04 -0.04 1.64 1.60 1c8yA1 LEU 177 HG 0.09 0.03 -0.33 -0.04 1.64 1.38 1c8yA1 LEU 177 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1c8yA1 LEU 177 HD23 0.29 0.02 -0.23 -0.04 0.89 0.93 1c8yA1 SER 178 H 0.07 0.18 -0.03 -0.55 8.46 8.12 1c8yA1 SER 178 HA 0.05 0.42 1.19 -0.75 4.49 5.39 1c8yA1 SER 178 HB2 0.03 -0.05 -0.14 -0.04 3.95 3.76 1c8yA1 SER 178 HB3 0.03 -0.00 0.03 -0.04 3.93 3.95 1c8yA1 TYR 179 H 0.05 0.68 0.25 -0.55 8.29 8.72 1c8yA1 TYR 179 HA -0.02 0.05 0.57 -0.75 4.56 4.40 1c8yA1 TYR 179 HB2 -0.05 0.48 0.07 -0.04 3.06 3.52 1c8yA1 TYR 179 HB3 -0.11 -0.06 0.04 -0.04 2.98 2.81 1c8yA1 TYR 179 HD2 -0.11 0.04 -0.04 -0.04 7.15 6.99 1c8yA1 TYR 179 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1c8yA1 GLY 180 H -0.64 0.18 0.12 -0.55 8.43 7.54 1c8yA1 GLY 180 HA2 -0.42 0.05 0.33 -0.51 4.01 3.47 1c8yA1 GLY 180 HA3 -0.56 0.08 0.38 -0.51 4.01 3.39 1c8yA1 GLY 181 H -0.12 0.02 -0.36 -0.55 8.43 7.42 1c8yA1 GLY 181 HA2 -0.05 -0.01 0.23 -0.51 4.01 3.68 1c8yA1 GLY 181 HA3 -0.06 0.18 0.58 -0.51 4.01 4.19 1c8yA1 VAL 182 H -0.06 0.45 -0.35 -0.55 8.24 7.73 1c8yA1 VAL 182 HA -0.01 0.19 0.87 -0.75 4.13 4.42 1c8yA1 VAL 182 HB 0.00 0.04 0.14 -0.04 2.12 2.27 1c8yA1 VAL 182 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.73 1c8yA1 VAL 182 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1c8yA1 ASP 183 H -0.00 0.27 0.12 -0.55 8.40 8.24 1c8yA1 ASP 183 HA 0.03 0.19 0.93 -0.75 4.63 5.02 1c8yA1 ASP 183 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 1c8yA1 ASP 183 HB3 0.01 0.04 0.16 -0.04 2.70 2.88 1c8yA1 VAL 184 H 0.04 0.82 0.26 -0.55 8.24 8.81 1c8yA1 VAL 184 HA -0.01 0.22 0.70 -0.75 4.13 4.29 1c8yA1 VAL 184 HB -0.11 -0.00 0.07 -0.04 2.12 2.04 1c8yA1 VAL 184 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 1c8yA1 VAL 184 HG23 0.03 0.05 -0.06 -0.04 0.95 0.94 1c8yA1 SER 185 H 0.07 0.07 -0.32 -0.55 8.46 7.74 1c8yA1 SER 185 HA 0.21 0.03 0.26 -0.75 4.49 4.23 1c8yA1 SER 185 HB2 0.05 0.04 0.03 -0.04 3.95 4.02 1c8yA1 SER 185 HB3 0.05 0.16 -0.21 -0.04 3.93 3.88 1c8yA1 ASP 186 H 0.04 0.10 -0.25 -0.55 8.40 7.76 1c8yA1 ASP 186 HA 0.04 0.20 0.28 -0.75 4.63 4.40 1c8yA1 ASP 186 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1c8yA1 ASP 186 HB3 0.02 -0.03 0.07 -0.04 2.70 2.71 1c8yA1 LYS 187 H 0.01 0.36 -0.62 -0.55 8.42 7.61 1c8yA1 LYS 187 HA -0.09 0.16 0.62 -0.75 4.32 4.25 1c8yA1 LYS 187 HB2 -0.29 0.06 -0.05 -0.04 1.87 1.56 1c8yA1 LYS 187 HB3 -0.22 -0.02 0.05 -0.04 1.79 1.56 1c8yA1 LYS 187 HG2 -0.08 0.05 -0.11 -0.04 1.46 1.28 1c8yA1 LYS 187 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.16 1c8yA1 LYS 187 HD2 -0.15 -0.08 -0.13 -0.04 1.69 1.30 1c8yA1 LYS 187 HD3 -0.13 0.05 -0.13 -0.04 1.68 1.42 1c8yA1 LYS 187 HE2 -0.04 0.00 -0.09 -0.04 2.99 2.82 1c8yA1 LYS 187 HE3 -0.06 -0.08 -0.06 -0.04 2.99 2.75 1c8yA1 PHE 188 H 0.13 0.39 -0.09 -0.55 8.34 8.22 1c8yA1 PHE 188 HA -0.05 0.11 0.82 -0.75 4.62 4.74 1c8yA1 PHE 188 HB2 -0.04 0.21 0.10 -0.04 3.15 3.38 1c8yA1 PHE 188 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 1c8yA1 PHE 188 HD2 -0.02 0.08 -0.22 -0.04 7.28 7.08 1c8yA1 PHE 188 HE2 0.09 -0.02 -0.23 -0.04 7.38 7.17 1c8yA1 PHE 188 HZ -0.14 -0.10 -0.13 -0.04 7.32 6.91 1c8yA1 ASP 189 H 0.02 0.58 0.41 -0.55 8.40 8.85 1c8yA1 ASP 189 HA -0.18 0.16 0.70 -0.75 4.63 4.56 1c8yA1 ASP 189 HB2 -0.26 -0.08 0.14 -0.04 2.71 2.47 1c8yA1 ASP 189 HB3 -0.76 0.00 0.01 -0.04 2.70 1.91 1c8yA1 TYR 190 H 0.03 0.18 0.28 -0.55 8.29 8.23 1c8yA1 TYR 190 HA 0.04 0.46 0.79 -0.75 4.56 5.10 1c8yA1 TYR 190 HB2 -0.19 -0.19 -0.13 -0.04 3.06 2.50 1c8yA1 TYR 190 HB3 0.24 0.02 -0.05 -0.04 2.98 3.15 1c8yA1 TYR 190 HD2 0.23 -0.01 -0.08 -0.04 7.15 7.25 1c8yA1 TYR 190 HE2 0.16 0.03 -0.09 -0.04 6.85 6.91 1c8yA1 ALA 191 H 0.07 0.64 0.32 -0.55 8.40 8.88 1c8yA1 ALA 191 HA -0.64 0.07 0.85 -0.75 4.34 3.87 1c8yA1 ALA 191 HB3 -0.21 0.01 -0.03 -0.04 1.41 1.14 1c8yA1 TRP 192 H -0.51 0.51 0.38 -0.55 7.97 7.81 1c8yA1 TRP 192 HA -0.09 0.15 0.94 -0.75 4.62 4.87 1c8yA1 TRP 192 HB2 -0.05 0.15 -0.01 -0.04 3.23 3.28 1c8yA1 TRP 192 HB3 -0.04 0.06 -0.11 -0.04 3.23 3.10 1c8yA1 TRP 192 HD1 0.15 -0.04 -0.22 -0.04 7.22 7.07 1c8yA1 TRP 192 HE1 0.66 -0.10 -0.22 -0.04 10.20 10.50 1c8yA1 TRP 192 HE3 -0.00 0.12 -0.33 -0.04 7.59 7.33 1c8yA1 TRP 192 HZ2 0.22 -0.08 -0.28 -0.04 7.44 7.26 1c8yA1 TRP 192 HZ3 -0.25 0.11 -0.23 -0.04 7.13 6.72 1c8yA1 TRP 192 HH2 0.11 0.03 -0.26 -0.04 7.19 7.03 1c8yA1 ASN 193 H 0.04 0.65 0.26 -0.55 8.53 8.93 1c8yA1 ASN 193 HA -0.12 0.06 0.50 -0.75 4.76 4.45 1c8yA1 ASN 193 HB2 -0.17 0.24 0.23 -0.04 2.88 3.13 1c8yA1 ASN 193 HB3 -0.10 0.05 -0.17 -0.04 2.79 2.53 1c8yA1 ASN 193 HD21 0.03 -0.04 -0.18 -0.04 7.03 6.79 1c8yA1 ASN 193 HD22 -0.08 0.24 -0.09 -0.04 7.74 7.76 1c8yA1 PRO 194 HA -0.58 0.13 0.57 -0.51 4.44 4.04 1c8yA1 PRO 194 HB2 -1.09 -0.05 -0.05 -0.04 2.28 1.06 1c8yA1 PRO 194 HB3 -1.71 -0.04 -0.11 -0.04 2.02 0.12 1c8yA1 PRO 194 HG2 -1.76 -0.02 -0.04 -0.04 2.03 0.17 1c8yA1 PRO 194 HG3 -0.75 0.16 -0.08 -0.04 2.03 1.32 1c8yA1 PRO 194 HD2 -0.31 0.09 0.27 -0.04 3.68 3.68 1c8yA1 PRO 194 HD3 -0.38 0.20 0.32 -0.04 3.65 3.75 1c8yA1 TYR 195 H -0.34 0.17 -0.20 -0.55 8.29 7.37 1c8yA1 TYR 195 HA -0.50 0.06 0.65 -0.75 4.56 4.01 1c8yA1 TYR 195 HB2 -0.14 0.02 0.05 -0.04 3.06 2.94 1c8yA1 TYR 195 HB3 -0.16 0.06 -0.07 -0.04 2.98 2.77 1c8yA1 TYR 195 HD2 -0.20 0.04 -0.03 -0.04 7.15 6.91 1c8yA1 TYR 195 HE2 -0.15 0.01 -0.02 -0.04 6.85 6.66 1c8yA1 TYR 196 H -0.78 0.16 0.05 -0.55 8.29 7.17 1c8yA1 TYR 196 HA -0.03 0.05 -0.10 -0.75 4.56 3.72 1c8yA1 TYR 196 HB2 -0.03 0.02 -0.03 -0.04 3.06 2.98 1c8yA1 TYR 196 HB3 -0.02 -0.21 -0.11 -0.04 2.98 2.60 1c8yA1 TYR 196 HD2 -0.19 -0.02 -0.23 -0.04 7.15 6.67 1c8yA1 TYR 196 HE2 -1.06 -0.00 -0.06 -0.04 6.85 5.69 1c8yA1 GLY 197 H 0.12 0.51 0.39 -0.55 8.43 8.90 1c8yA1 GLY 197 HA2 0.08 -0.08 0.40 -0.51 4.01 3.90 1c8yA1 GLY 197 HA3 0.08 0.01 0.49 -0.51 4.01 4.08 1c8yA1 THR 198 H 0.09 0.38 -0.03 -0.55 8.28 8.16 1c8yA1 THR 198 HA 0.10 0.17 0.98 -0.75 4.39 4.89 1c8yA1 THR 198 HB 0.06 -0.03 0.01 -0.04 4.32 4.33 1c8yA1 THR 198 HG23 0.02 0.02 -0.26 -0.04 1.22 0.96 1c8yA1 TRP 199 H 0.23 0.21 0.11 -0.55 7.97 7.97 1c8yA1 TRP 199 HA -0.03 0.25 0.62 -0.75 4.62 4.71 1c8yA1 TRP 199 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.15 1c8yA1 TRP 199 HB3 -0.02 -0.02 0.17 -0.04 3.23 3.32 1c8yA1 TRP 199 HD1 -0.03 -0.03 -0.13 -0.04 7.22 6.99 1c8yA1 TRP 199 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.08 1c8yA1 TRP 199 HE3 -0.01 -0.03 -0.07 -0.04 7.59 7.44 1c8yA1 TRP 199 HZ2 -0.17 0.05 -0.03 -0.04 7.44 7.25 1c8yA1 TRP 199 HZ3 0.03 0.09 -0.01 -0.04 7.13 7.20 1c8yA1 TRP 199 HH2 0.04 0.09 -0.06 -0.04 7.19 7.22 1c8yA1 GLN 200 H -0.37 0.84 0.12 -0.55 8.47 8.51 1c8yA1 GLN 200 HA -0.08 0.08 0.64 -0.75 4.36 4.25 1c8yA1 GLN 200 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.15 1c8yA1 GLN 200 HB3 -0.03 0.01 0.02 -0.04 2.02 1.99 1c8yA1 GLN 200 HG2 -0.00 0.09 0.03 -0.04 2.40 2.48 1c8yA1 GLN 200 HG3 0.02 -0.08 -0.50 -0.04 2.39 1.79 1c8yA1 GLN 200 HE21 -0.46 -0.04 -0.04 -0.04 6.97 6.38 1c8yA1 GLN 200 HE22 -0.05 0.01 -0.10 -0.04 7.69 7.51 1c8yA1 VAL 201 H -0.23 0.12 0.01 -0.55 8.24 7.58 1c8yA1 VAL 201 HA -0.44 0.05 0.41 -0.75 4.13 3.39 1c8yA1 VAL 201 HB -0.03 -0.04 0.07 -0.04 2.12 2.07 1c8yA1 VAL 201 HG13 0.03 0.07 -0.12 -0.04 0.97 0.91 1c8yA1 VAL 201 HG23 -0.15 -0.01 0.02 -0.04 0.95 0.78 1c8yA1 PRO 202 HA -0.08 -0.01 0.47 -0.51 4.44 4.30 1c8yA1 PRO 202 HB2 -0.06 0.10 -0.05 -0.04 2.28 2.24 1c8yA1 PRO 202 HB3 -0.10 -0.08 -0.03 -0.04 2.02 1.77 1c8yA1 PRO 202 HG2 -0.05 0.07 -0.23 -0.04 2.03 1.77 1c8yA1 PRO 202 HG3 -0.10 0.03 -0.16 -0.04 2.03 1.76 1c8yA1 PRO 202 HD2 -0.14 0.08 0.06 -0.04 3.68 3.65 1c8yA1 PRO 202 HD3 -0.27 0.18 0.09 -0.04 3.65 3.61 1c8yA1 GLY 203 H -0.05 0.06 0.13 -0.55 8.43 8.02 1c8yA1 GLY 203 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 1c8yA1 GLY 203 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 1c8yA1 ILE 204 H -0.06 -0.03 -0.17 -0.55 8.25 7.44 1c8yA1 ILE 204 HA -0.03 -0.06 0.30 -0.75 4.18 3.64 1c8yA1 ILE 204 HB -0.13 -0.01 0.02 -0.04 1.89 1.72 1c8yA1 ILE 204 HG12 -0.04 0.06 -0.50 -0.04 1.49 0.97 1c8yA1 ILE 204 HG13 -0.03 -0.13 -0.11 -0.04 1.21 0.90 1c8yA1 ILE 204 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 1c8yA1 ILE 204 HD13 -0.24 0.04 -0.10 -0.04 0.88 0.54 1c8yA1 ALA 205 H 0.01 -0.01 0.08 -0.55 8.40 7.93 1c8yA1 ALA 205 HA 0.02 0.23 0.44 -0.75 4.34 4.27 1c8yA1 ALA 205 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 1c8yA1 LEU 206 H 0.03 0.64 0.13 -0.55 8.37 8.63 1c8yA1 LEU 206 HA 0.03 0.15 0.71 -0.75 4.35 4.50 1c8yA1 LEU 206 HB2 0.03 -0.01 -0.14 -0.04 1.64 1.47 1c8yA1 LEU 206 HB3 0.05 0.09 -0.11 -0.04 1.64 1.64 1c8yA1 LEU 206 HG 0.03 -0.18 -0.37 -0.04 1.64 1.08 1c8yA1 LEU 206 HD13 0.03 0.00 -0.32 -0.04 0.93 0.60 1c8yA1 LEU 206 HD23 0.05 0.07 -0.09 -0.04 0.89 0.87 1c8yA1 PRO 207 HA 0.02 0.09 0.54 -0.51 4.44 4.57 1c8yA1 PRO 207 HB2 0.03 -0.04 0.04 -0.04 2.28 2.27 1c8yA1 PRO 207 HB3 0.01 0.03 0.12 -0.04 2.02 2.15 1c8yA1 PRO 207 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 1c8yA1 PRO 207 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1c8yA1 PRO 207 HD2 0.04 0.15 0.15 -0.04 3.68 3.98 1c8yA1 PRO 207 HD3 0.03 0.17 0.16 -0.04 3.65 3.98 1c8yA1 LYS 208 H -0.05 0.16 0.17 -0.55 8.42 8.15 1c8yA1 LYS 208 HA -0.04 0.06 0.38 -0.75 4.32 3.96 1c8yA1 LYS 208 HB2 -0.19 -0.04 0.15 -0.04 1.87 1.75 1c8yA1 LYS 208 HB3 -0.50 0.20 -0.08 -0.04 1.79 1.37 1c8yA1 LYS 208 HG2 -1.05 -0.04 0.05 -0.04 1.46 0.38 1c8yA1 LYS 208 HG3 -0.22 -0.07 0.11 -0.04 1.46 1.23 1c8yA1 LYS 208 HD2 -0.21 -0.06 0.05 -0.04 1.69 1.44 1c8yA1 LYS 208 HD3 -0.53 0.16 -0.08 -0.04 1.68 1.19 1c8yA1 LYS 208 HE2 -0.07 0.14 0.10 -0.04 2.99 3.12 1c8yA1 LYS 208 HE3 -0.30 -0.09 0.03 -0.04 2.99 2.59 1c8yA1 ALA 209 H 0.01 0.04 -0.28 -0.55 8.40 7.63 1c8yA1 ALA 209 HA 0.09 0.09 0.53 -0.75 4.34 4.30 1c8yA1 ALA 209 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1c8yA1 GLN 210 H 0.12 0.55 -0.35 -0.55 8.47 8.24 1c8yA1 GLN 210 HA 0.32 0.23 0.92 -0.75 4.36 5.08 1c8yA1 GLN 210 HB2 0.10 -0.02 -0.01 -0.04 2.15 2.18 1c8yA1 GLN 210 HB3 0.14 0.05 0.16 -0.04 2.02 2.33 1c8yA1 GLN 210 HG2 0.04 0.17 0.06 -0.04 2.40 2.63 1c8yA1 GLN 210 HG3 0.10 -0.17 -0.29 -0.04 2.39 1.98 1c8yA1 GLN 210 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 1c8yA1 GLN 210 HE22 -0.05 0.26 0.10 -0.04 7.69 7.95 1c8yA1 LEU 211 H 0.23 0.37 -0.07 -0.55 8.37 8.36 1c8yA1 LEU 211 HA 0.15 0.28 1.05 -0.75 4.35 5.08 1c8yA1 LEU 211 HB2 0.39 0.01 0.07 -0.04 1.64 2.07 1c8yA1 LEU 211 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.60 1c8yA1 LEU 211 HG 0.13 0.08 -0.37 -0.04 1.64 1.44 1c8yA1 LEU 211 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 1c8yA1 LEU 211 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1c8yA1 SER 212 H 0.08 0.36 0.24 -0.55 8.46 8.59 1c8yA1 SER 212 HA -0.06 0.33 0.95 -0.75 4.49 4.95 1c8yA1 SER 212 HB2 0.11 -0.02 -0.36 -0.04 3.95 3.64 1c8yA1 SER 212 HB3 0.19 -0.11 0.13 -0.04 3.93 4.10 1c8yA1 PRO 213 HA -0.59 0.25 0.48 -0.51 4.44 4.07 1c8yA1 PRO 213 HB2 -3.70 0.04 -0.06 -0.04 2.28 -1.47 1c8yA1 PRO 213 HB3 -1.59 -0.10 -0.17 -0.04 2.02 0.11 1c8yA1 PRO 213 HG2 -2.11 0.09 0.02 -0.04 2.03 -0.02 1c8yA1 PRO 213 HG3 -0.98 0.02 -0.00 -0.04 2.03 1.03 1c8yA1 PRO 213 HD2 -0.99 0.14 0.19 -0.04 3.68 2.97 1c8yA1 PRO 213 HD3 -0.59 0.23 -0.23 -0.04 3.65 3.02 1c8yA1 ALA 214 H -0.48 0.15 -0.11 -0.55 8.40 7.40 1c8yA1 ALA 214 HA -0.04 0.28 0.81 -0.75 4.34 4.64 1c8yA1 ALA 214 HB3 0.14 0.00 0.03 -0.04 1.41 1.54 1c8yA1 ALA 215 H -0.03 0.41 0.25 -0.55 8.40 8.48 1c8yA1 ALA 215 HA -0.16 0.20 0.69 -0.75 4.34 4.32 1c8yA1 ALA 215 HB3 0.16 0.10 -0.38 -0.04 1.41 1.25 1c8yA1 VAL 216 H -0.13 0.65 0.28 -0.55 8.24 8.49 1c8yA1 VAL 216 HA 0.04 -0.08 0.87 -0.75 4.13 4.22 1c8yA1 VAL 216 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 1c8yA1 VAL 216 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1c8yA1 VAL 216 HG23 -0.10 0.05 -0.07 -0.04 0.95 0.78 1c8yA1 GLU 217 H -0.01 0.14 0.11 -0.55 8.60 8.30 1c8yA1 GLU 217 HA -0.27 0.27 0.98 -0.75 4.29 4.51 1c8yA1 GLU 217 HB2 -0.47 0.01 0.04 -0.04 2.09 1.63 1c8yA1 GLU 217 HB3 -0.03 -0.10 0.17 -0.04 1.99 1.99 1c8yA1 GLU 217 HG2 -0.06 0.03 -0.17 -0.04 2.34 2.10 1c8yA1 GLU 217 HG3 -0.19 0.15 -0.07 -0.04 2.34 2.18 1c8yA1 ILE 218 H -0.08 0.35 0.04 -0.55 8.25 8.01 1c8yA1 ILE 218 HA 0.04 -0.03 0.40 -0.75 4.18 3.84 1c8yA1 ILE 218 HB 0.01 0.02 0.01 -0.04 1.89 1.89 1c8yA1 ILE 218 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 1c8yA1 ILE 218 HG13 0.05 -0.08 -0.03 -0.04 1.21 1.11 1c8yA1 ILE 218 HG23 -0.02 0.05 -0.13 -0.04 0.93 0.80 1c8yA1 ILE 218 HD13 0.25 0.01 -0.19 -0.04 0.88 0.90 1c8yA1 GLY 219 H 0.04 0.13 0.15 -0.55 8.43 8.20 1c8yA1 GLY 219 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 1c8yA1 GLY 219 HA3 0.02 0.15 0.58 -0.51 4.01 4.26 1c8yA1 ARG 220 H 0.01 0.39 -0.42 -0.55 8.46 7.89 1c8yA1 ARG 220 HA 0.03 0.19 0.92 -0.75 4.34 4.73 1c8yA1 ARG 220 HB2 0.02 0.02 -0.05 -0.04 1.90 1.85 1c8yA1 ARG 220 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1c8yA1 ARG 220 HG2 0.05 -0.03 -0.30 -0.04 1.67 1.35 1c8yA1 ARG 220 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 1c8yA1 ARG 220 HD2 0.05 0.01 -0.04 -0.04 3.22 3.21 1c8yA1 ARG 220 HD3 0.09 -0.04 -0.04 -0.04 3.22 3.18 1c8yA1 THR 221 H 0.03 0.43 0.22 -0.55 8.28 8.41 1c8yA1 THR 221 HA 0.05 0.07 0.47 -0.75 4.39 4.23 1c8yA1 THR 221 HB 0.06 -0.01 0.03 -0.04 4.32 4.35 1c8yA1 THR 221 HG23 0.07 0.05 0.04 -0.04 1.22 1.34 1c8yA1 SER 222 H 0.04 0.12 0.20 -0.55 8.46 8.28 1c8yA1 SER 222 HA 0.03 0.17 0.50 -0.75 4.49 4.44 1c8yA1 SER 222 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 1c8yA1 SER 222 HB3 0.03 0.15 0.19 -0.04 3.93 4.26 1c8yA1 ARG 223 H 0.03 0.23 0.17 -0.55 8.46 8.34 1c8yA1 ARG 223 HA 0.06 0.08 0.38 -0.75 4.34 4.11 1c8yA1 ARG 223 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1c8yA1 ARG 223 HB3 0.02 0.08 0.07 -0.04 1.80 1.94 1c8yA1 ARG 223 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 1c8yA1 ARG 223 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1c8yA1 ARG 223 HD2 0.01 0.15 -0.17 -0.04 3.22 3.17 1c8yA1 ARG 223 HD3 0.02 -0.16 -0.41 -0.04 3.22 2.63 1c8yA1 SER 224 H 0.03 0.04 -0.33 -0.55 8.46 7.65 1c8yA1 SER 224 HA 0.02 0.15 0.44 -0.75 4.49 4.35 1c8yA1 SER 224 HB2 0.02 -0.05 0.01 -0.04 3.95 3.89 1c8yA1 SER 224 HB3 0.02 0.08 -0.03 -0.04 3.93 3.96 1c8yA1 THR 225 H 0.05 0.10 -0.14 -0.55 8.28 7.74 1c8yA1 THR 225 HA 0.05 0.12 0.57 -0.75 4.39 4.37 1c8yA1 THR 225 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 1c8yA1 THR 225 HG23 0.07 0.03 -0.01 -0.04 1.22 1.27 1c8yA1 VAL 226 H 0.08 0.51 -0.18 -0.55 8.24 8.11 1c8yA1 VAL 226 HA 0.19 0.01 0.27 -0.75 4.13 3.84 1c8yA1 VAL 226 HB 0.11 0.05 0.11 -0.04 2.12 2.35 1c8yA1 VAL 226 HG13 0.28 0.05 -0.18 -0.04 0.97 1.08 1c8yA1 VAL 226 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 1c8yA1 ALA 227 H 0.07 0.48 -0.27 -0.55 8.40 8.14 1c8yA1 ALA 227 HA 0.04 0.17 0.25 -0.75 4.34 4.05 1c8yA1 ALA 227 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1c8yA1 ASP 228 H 0.05 0.46 -0.22 -0.55 8.40 8.15 1c8yA1 ASP 228 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1c8yA1 ASP 228 HB2 0.04 0.03 0.22 -0.04 2.71 2.96 1c8yA1 ASP 228 HB3 0.01 -0.03 -0.09 -0.04 2.70 2.55 1c8yA1 LEU 229 H 0.13 0.66 -0.10 -0.55 8.37 8.51 1c8yA1 LEU 229 HA 0.17 0.02 0.53 -0.75 4.35 4.33 1c8yA1 LEU 229 HB2 0.27 0.10 0.05 -0.04 1.64 2.02 1c8yA1 LEU 229 HB3 0.34 -0.07 -0.01 -0.04 1.64 1.86 1c8yA1 LEU 229 HG 0.14 0.01 -0.04 -0.04 1.64 1.71 1c8yA1 LEU 229 HD13 0.12 -0.02 -0.20 -0.04 0.93 0.79 1c8yA1 LEU 229 HD23 0.31 -0.01 -0.20 -0.04 0.89 0.96 1c8yA1 ALA 230 H 0.15 0.45 -0.24 -0.55 8.40 8.21 1c8yA1 ALA 230 HA -0.09 0.04 0.42 -0.75 4.34 3.95 1c8yA1 ALA 230 HB3 -0.22 0.04 0.14 -0.04 1.41 1.33 1c8yA1 ARG 231 H 0.02 0.47 -0.13 -0.55 8.46 8.27 1c8yA1 ARG 231 HA -0.02 0.08 0.40 -0.75 4.34 4.04 1c8yA1 ARG 231 HB2 -0.01 0.09 0.17 -0.04 1.90 2.10 1c8yA1 ARG 231 HB3 -0.02 0.09 0.21 -0.04 1.80 2.04 1c8yA1 ARG 231 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.48 1c8yA1 ARG 231 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1c8yA1 ARG 231 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1c8yA1 ARG 231 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1c8yA1 ARG 232 H -0.02 0.53 -0.13 -0.55 8.46 8.29 1c8yA1 ARG 232 HA -0.15 0.01 0.39 -0.75 4.34 3.83 1c8yA1 ARG 232 HB2 -0.29 0.03 0.12 -0.04 1.90 1.72 1c8yA1 ARG 232 HB3 -0.36 0.06 0.12 -0.04 1.80 1.58 1c8yA1 ARG 232 HG2 -1.46 0.00 -0.13 -0.04 1.67 0.04 1c8yA1 ARG 232 HG3 -0.56 -0.02 0.04 -0.04 1.67 1.10 1c8yA1 ARG 232 HD2 -0.63 -0.01 -0.01 -0.04 3.22 2.53 1c8yA1 ARG 232 HD3 -1.51 -0.03 -0.03 -0.04 3.22 1.61 1c8yA1 THR 233 H 0.20 0.47 -0.30 -0.55 8.28 8.09 1c8yA1 THR 233 HA 0.66 -0.08 0.40 -0.75 4.39 4.62 1c8yA1 THR 233 HB 0.18 0.17 0.21 -0.04 4.32 4.84 1c8yA1 THR 233 HG23 0.25 0.00 -0.12 -0.04 1.22 1.31 1c8yA1 VAL 234 H 0.07 0.47 -0.09 -0.55 8.24 8.15 1c8yA1 VAL 234 HA 0.08 0.09 0.44 -0.75 4.13 3.98 1c8yA1 VAL 234 HB 0.01 0.04 0.17 -0.04 2.12 2.29 1c8yA1 VAL 234 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.91 1c8yA1 VAL 234 HG23 -0.03 0.08 0.06 -0.04 0.95 1.02 1c8yA1 ASP 235 H 0.03 0.50 -0.13 -0.55 8.40 8.25 1c8yA1 ASP 235 HA 0.02 0.03 0.36 -0.75 4.63 4.28 1c8yA1 ASP 235 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 1c8yA1 ASP 235 HB3 -0.02 -0.08 0.02 -0.04 2.70 2.57 1c8yA1 GLU 236 H 0.12 0.63 -0.12 -0.55 8.60 8.68 1c8yA1 GLU 236 HA 0.08 0.10 0.83 -0.75 4.29 4.56 1c8yA1 GLU 236 HB2 0.47 0.07 0.11 -0.04 2.09 2.70 1c8yA1 GLU 236 HB3 0.41 -0.09 0.16 -0.04 1.99 2.43 1c8yA1 GLU 236 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.27 1c8yA1 GLU 236 HG3 -0.12 0.09 0.03 -0.04 2.34 2.30 1c8yA1 GLY 237 H 0.12 0.35 -0.39 -0.55 8.43 7.96 1c8yA1 GLY 237 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 1c8yA1 GLY 237 HA3 -0.01 -0.03 0.44 -0.51 4.01 3.90 1c8yA1 TYR 238 H 0.38 0.34 0.00 -0.55 8.29 8.46 1c8yA1 TYR 238 HA 0.12 0.10 0.63 -0.75 4.56 4.65 1c8yA1 TYR 238 HB2 0.28 -0.05 0.21 -0.04 3.06 3.45 1c8yA1 TYR 238 HB3 0.10 0.14 0.22 -0.04 2.98 3.40 1c8yA1 TYR 238 HD2 0.26 0.11 0.03 -0.04 7.15 7.50 1c8yA1 TYR 238 HE2 0.21 -0.01 -0.00 -0.04 6.85 7.01 1c8yA1 GLY 239 H 0.21 0.52 0.36 -0.55 8.43 8.97 1c8yA1 GLY 239 HA2 0.14 0.10 0.69 -0.51 4.01 4.44 1c8yA1 GLY 239 HA3 0.16 0.13 0.51 -0.51 4.01 4.29 1c8yA1 VAL 240 H 0.20 0.33 0.03 -0.55 8.24 8.25 1c8yA1 VAL 240 HA 0.09 0.28 0.94 -0.75 4.13 4.68 1c8yA1 VAL 240 HB 0.18 -0.11 -0.46 -0.04 2.12 1.69 1c8yA1 VAL 240 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 1c8yA1 VAL 240 HG23 0.25 0.03 -0.41 -0.04 0.95 0.78 1c8yA1 TYR 241 H 0.02 0.72 0.26 -0.55 8.29 8.74 1c8yA1 TYR 241 HA -0.12 0.05 0.70 -0.75 4.56 4.44 1c8yA1 TYR 241 HB2 -0.10 0.10 -0.25 -0.04 3.06 2.77 1c8yA1 TYR 241 HB3 -0.24 0.01 -0.05 -0.04 2.98 2.66 1c8yA1 TYR 241 HD2 -0.46 0.03 -0.15 -0.04 7.15 6.53 1c8yA1 TYR 241 HE2 -0.47 -0.09 -0.29 -0.04 6.85 5.96 1c8yA1 LEU 242 H -0.61 0.31 0.08 -0.55 8.37 7.61 1c8yA1 LEU 242 HA -0.58 0.23 1.14 -0.75 4.35 4.38 1c8yA1 LEU 242 HB2 -0.38 0.22 0.17 -0.04 1.64 1.61 1c8yA1 LEU 242 HB3 -0.77 -0.09 -0.11 -0.04 1.64 0.62 1c8yA1 LEU 242 HG -0.95 -0.00 -0.13 -0.04 1.64 0.52 1c8yA1 LEU 242 HD13 -1.42 -0.01 -0.17 -0.04 0.93 -0.71 1c8yA1 LEU 242 HD23 -0.85 0.04 -0.28 -0.04 0.89 -0.24 1c8yA1 THR 243 H -0.53 0.73 0.37 -0.55 8.28 8.30 1c8yA1 THR 243 HA -0.31 0.08 0.90 -0.75 4.39 4.31 1c8yA1 THR 243 HB -0.09 0.20 0.23 -0.04 4.32 4.63 1c8yA1 THR 243 HG23 -0.06 -0.07 -0.18 -0.04 1.22 0.87 1c8yA1 TYR 244 H -0.22 0.61 0.47 -0.55 8.29 8.59 1c8yA1 TYR 244 HA -0.31 0.08 1.15 -0.75 4.56 4.74 1c8yA1 TYR 244 HB2 -1.06 0.00 0.13 -0.04 3.06 2.09 1c8yA1 TYR 244 HB3 -0.68 -0.03 0.06 -0.04 2.98 2.29 1c8yA1 TYR 244 HD2 -0.60 -0.02 -0.10 -0.04 7.15 6.40 1c8yA1 TYR 244 HE2 -0.65 0.04 -0.13 -0.04 6.85 6.07 1c8yA1 ASN 245 H -0.07 0.17 0.16 -0.55 8.53 8.25 1c8yA1 ASN 245 HA -0.04 -0.03 0.35 -0.75 4.76 4.28 1c8yA1 ASN 245 HB2 -0.11 -0.07 -0.20 -0.04 2.88 2.46 1c8yA1 ASN 245 HB3 -0.08 0.13 0.09 -0.04 2.79 2.88 1c8yA1 ASN 245 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1c8yA1 ASN 245 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1c8yA1 LEU 246 H -0.12 0.40 0.07 -0.55 8.37 8.18 1c8yA1 LEU 246 HA -0.06 0.01 0.47 -0.75 4.35 4.02 1c8yA1 LEU 246 HB2 -0.28 -0.02 -0.02 -0.04 1.64 1.27 1c8yA1 LEU 246 HB3 -0.17 -0.02 0.01 -0.04 1.64 1.42 1c8yA1 LEU 246 HG 0.01 0.16 -0.27 -0.04 1.64 1.49 1c8yA1 LEU 246 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1c8yA1 LEU 246 HD23 -0.19 0.03 -0.31 -0.04 0.89 0.38 1c8yA1 ASP 247 H 0.01 0.09 0.15 -0.55 8.40 8.11 1c8yA1 ASP 247 HA 0.01 0.19 0.84 -0.75 4.63 4.92 1c8yA1 ASP 247 HB2 0.02 -0.08 0.17 -0.04 2.71 2.78 1c8yA1 ASP 247 HB3 0.01 0.13 -0.02 -0.04 2.70 2.79 1c8yA1 GLY 248 H 0.03 0.14 0.14 -0.55 8.43 8.19 1c8yA1 GLY 248 HA2 0.05 0.18 0.65 -0.51 4.01 4.38 1c8yA1 GLY 248 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1c8yA1 GLY 249 H 0.05 -0.04 -0.19 -0.55 8.43 7.70 1c8yA1 GLY 249 HA2 0.04 0.13 0.52 -0.51 4.01 4.19 1c8yA1 GLY 249 HA3 0.05 0.01 0.23 -0.51 4.01 3.80 1c8yA1 ASP 250 H 0.05 0.15 0.10 -0.55 8.40 8.15 1c8yA1 ASP 250 HA 0.11 0.16 0.51 -0.75 4.63 4.66 1c8yA1 ASP 250 HB2 0.04 0.08 0.15 -0.04 2.71 2.93 1c8yA1 ASP 250 HB3 0.05 -0.02 0.24 -0.04 2.70 2.93 1c8yA1 ARG 251 H 0.31 0.40 0.10 -0.55 8.46 8.72 1c8yA1 ARG 251 HA 0.07 0.17 0.73 -0.75 4.34 4.55 1c8yA1 ARG 251 HB2 -0.02 0.10 0.03 -0.04 1.90 1.96 1c8yA1 ARG 251 HB3 0.01 -0.13 0.09 -0.04 1.80 1.73 1c8yA1 ARG 251 HG2 0.12 0.31 -0.24 -0.04 1.67 1.82 1c8yA1 ARG 251 HG3 0.04 -0.01 -0.12 -0.04 1.67 1.54 1c8yA1 ARG 251 HD2 0.04 -0.03 -0.15 -0.04 3.22 3.04 1c8yA1 ARG 251 HD3 0.06 0.07 -0.55 -0.04 3.22 2.76 1c8yA1 THR 252 H 0.18 0.20 -0.39 -0.55 8.28 7.72 1c8yA1 THR 252 HA 0.21 0.11 0.21 -0.75 4.39 4.16 1c8yA1 THR 252 HB 0.07 -0.00 0.04 -0.04 4.32 4.39 1c8yA1 THR 252 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 1c8yA1 ALA 253 H 0.04 0.15 -0.19 -0.55 8.40 7.85 1c8yA1 ALA 253 HA -0.01 0.12 0.38 -0.75 4.34 4.08 1c8yA1 ALA 253 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1c8yA1 ASP 254 H 0.00 0.14 -0.26 -0.55 8.40 7.73 1c8yA1 ASP 254 HA 0.02 0.05 0.51 -0.75 4.63 4.46 1c8yA1 ASP 254 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1c8yA1 ASP 254 HB3 0.06 -0.07 0.05 -0.04 2.70 2.70 1c8yA1 VAL 255 H -0.11 0.57 -0.06 -0.55 8.24 8.08 1c8yA1 VAL 255 HA -0.38 0.05 0.38 -0.75 4.13 3.43 1c8yA1 VAL 255 HB -0.26 0.05 0.04 -0.04 2.12 1.91 1c8yA1 VAL 255 HG13 -0.56 0.02 -0.14 -0.04 0.97 0.24 1c8yA1 VAL 255 HG23 -0.55 0.04 -0.07 -0.04 0.95 0.33 1c8yA1 SER 256 H -0.16 0.63 -0.10 -0.55 8.46 8.29 1c8yA1 SER 256 HA -0.24 -0.00 0.45 -0.75 4.49 3.95 1c8yA1 SER 256 HB2 -0.07 0.07 0.18 -0.04 3.95 4.09 1c8yA1 SER 256 HB3 -0.08 -0.00 0.06 -0.04 3.93 3.87 1c8yA1 ALA 257 H -0.10 0.33 -0.40 -0.55 8.40 7.68 1c8yA1 ALA 257 HA -0.04 0.01 0.39 -0.75 4.34 3.94 1c8yA1 ALA 257 HB3 0.03 0.06 0.16 -0.04 1.41 1.62 1c8yA1 PHE 258 H -0.19 0.29 -0.24 -0.55 8.34 7.65 1c8yA1 PHE 258 HA -0.20 0.18 0.90 -0.75 4.62 4.74 1c8yA1 PHE 258 HB2 -0.74 0.00 0.03 -0.04 3.15 2.40 1c8yA1 PHE 258 HB3 -0.08 -0.07 -0.07 -0.04 3.06 2.80 1c8yA1 PHE 258 HD2 -0.21 -0.04 -0.23 -0.04 7.28 6.75 1c8yA1 PHE 258 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.22 1c8yA1 PHE 258 HZ -0.65 0.04 -0.12 -0.04 7.32 6.55 1c8yA1 THR 259 H -0.79 0.54 0.05 -0.55 8.28 7.53 1c8yA1 THR 259 HA -0.31 0.06 0.38 -0.75 4.39 3.77 1c8yA1 THR 259 HB 0.03 0.03 -0.05 -0.04 4.32 4.29 1c8yA1 THR 259 HG23 -0.57 0.05 -0.07 -0.04 1.22 0.59 1c8yA1 ARG 260 H -0.16 0.47 -0.16 -0.55 8.46 8.05 1c8yA1 ARG 260 HA -0.05 -0.02 0.18 -0.75 4.34 3.70 1c8yA1 ARG 260 HB2 -0.07 0.11 0.04 -0.04 1.90 1.94 1c8yA1 ARG 260 HB3 -0.05 -0.01 -0.11 -0.04 1.80 1.59 1c8yA1 ARG 260 HG2 -0.04 -0.07 -0.33 -0.04 1.67 1.19 1c8yA1 ARG 260 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.52 1c8yA1 ARG 260 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1c8yA1 ARG 260 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.08 1c8yA1 GLU 261 H -0.11 0.17 -0.38 -0.55 8.60 7.74 1c8yA1 GLU 261 HA -0.06 0.05 0.38 -0.75 4.29 3.91 1c8yA1 GLU 261 HB2 -0.11 0.07 0.06 -0.04 2.09 2.06 1c8yA1 GLU 261 HB3 -0.07 -0.01 -0.16 -0.04 1.99 1.71 1c8yA1 GLU 261 HG2 -0.05 0.10 0.12 -0.04 2.34 2.48 1c8yA1 GLU 261 HG3 -0.03 0.10 0.14 -0.04 2.34 2.50 1c8yA1 LEU 262 H -0.25 0.54 0.05 -0.55 8.37 8.15 1c8yA1 LEU 262 HA -0.22 0.07 0.52 -0.75 4.35 3.98 1c8yA1 LEU 262 HB2 -1.04 -0.04 0.04 -0.04 1.64 0.56 1c8yA1 LEU 262 HB3 -0.84 0.05 -0.03 -0.04 1.64 0.78 1c8yA1 LEU 262 HG -0.39 0.03 -0.01 -0.04 1.64 1.23 1c8yA1 LEU 262 HD13 -0.41 -0.01 -0.17 -0.04 0.93 0.31 1c8yA1 LEU 262 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 1c8yA1 TYR 263 H -0.22 0.52 -0.00 -0.55 8.29 8.04 1c8yA1 TYR 263 HA -0.01 0.41 1.10 -0.75 4.56 5.31 1c8yA1 TYR 263 HB2 -0.05 -0.04 0.01 -0.04 3.06 2.94 1c8yA1 TYR 263 HB3 -0.02 -0.05 0.05 -0.04 2.98 2.92 1c8yA1 TYR 263 HD2 -0.04 0.10 -0.21 -0.04 7.15 6.96 1c8yA1 TYR 263 HE2 0.03 0.08 -0.25 -0.04 6.85 6.67 1c8yA1 GLY 264 H -0.01 0.35 -0.00 -0.55 8.43 8.22 1c8yA1 GLY 264 HA2 -0.00 0.12 0.38 -0.51 4.01 3.99 1c8yA1 GLY 264 HA3 0.02 0.06 0.53 -0.51 4.01 4.11 1c8yA1 SER 265 H 0.03 0.32 -0.17 -0.55 8.46 8.10 1c8yA1 SER 265 HA -0.01 0.08 0.81 -0.75 4.49 4.63 1c8yA1 SER 265 HB2 0.01 0.17 -0.15 -0.04 3.95 3.94 1c8yA1 SER 265 HB3 0.03 0.05 -0.11 -0.04 3.93 3.86 1c8yA1 GLU 266 H -0.03 0.10 0.14 -0.55 8.60 8.27 1c8yA1 GLU 266 HA -0.08 0.11 0.68 -0.75 4.29 4.25 1c8yA1 GLU 266 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.11 1c8yA1 GLU 266 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 1c8yA1 GLU 266 HG2 -0.02 0.04 -0.41 -0.04 2.34 1.91 1c8yA1 GLU 266 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.25 1c8yA1 ALA 267 H -0.08 0.06 0.14 -0.55 8.40 7.98 1c8yA1 ALA 267 HA -0.03 0.29 0.97 -0.75 4.34 4.82 1c8yA1 ALA 267 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.26 1c8yA1 VAL 268 H 0.02 0.71 0.30 -0.55 8.24 8.72 1c8yA1 VAL 268 HA 0.01 0.07 0.77 -0.75 4.13 4.23 1c8yA1 VAL 268 HB -0.02 0.01 -0.02 -0.04 2.12 2.06 1c8yA1 VAL 268 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1c8yA1 VAL 268 HG23 -0.01 0.04 -0.22 -0.04 0.95 0.72 1c8yA1 ARG 269 H -0.03 0.16 0.13 -0.55 8.46 8.17 1c8yA1 ARG 269 HA -0.31 0.48 0.95 -0.75 4.34 4.71 1c8yA1 ARG 269 HB2 -0.16 -0.11 -0.14 -0.04 1.90 1.45 1c8yA1 ARG 269 HB3 -0.08 -0.08 0.09 -0.04 1.80 1.69 1c8yA1 ARG 269 HG2 -0.25 0.25 -0.27 -0.04 1.67 1.35 1c8yA1 ARG 269 HG3 -0.88 0.03 -0.11 -0.04 1.67 0.67 1c8yA1 ARG 269 HD2 0.05 -0.25 -0.03 -0.04 3.22 2.95 1c8yA1 ARG 269 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1c8yA1 THR 270 H -0.18 0.52 0.16 -0.55 8.28 8.22 1c8yA1 THR 270 HA -0.06 0.11 0.26 -0.75 4.39 3.95 1c8yA1 THR 270 HB -0.05 -0.01 0.05 -0.04 4.32 4.27 1c8yA1 THR 270 HG23 -0.05 0.07 -0.02 -0.04 1.22 1.18