============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 5 0.840 82.843 93.370 -14.238 -99.200 -91.000 TYR 21 0.840 84.095 87.010 1.083 -99.200 -91.000 TRP 30 1.040 84.953 80.111 12.587 -99.200 -91.000 TRP6 30 1.020 84.416 78.541 10.907 -99.200 -91.000 TYR 33 0.840 85.969 79.664 18.477 -99.200 -91.000 TYR 44 0.840 79.268 68.021 27.448 -99.200 -91.000 TRP 47 1.040 74.584 67.509 33.590 -99.200 -91.000 TRP6 47 1.020 74.150 68.357 31.426 -99.200 -91.000 HIS 55 0.900 65.466 62.897 33.334 -99.200 -91.000 HIS 58 0.900 68.591 53.793 21.990 -99.200 -91.000 PHE 79 1.000 72.701 58.089 24.982 -99.200 -91.000 TYR 93 0.840 85.867 71.109 9.298 -99.200 -91.000 TRP 99 1.040 84.554 58.632 3.887 -99.200 -91.000 TRP6 99 1.020 83.261 57.199 2.556 -99.200 -91.000 PHE 107 1.000 81.042 57.193 15.059 -99.200 -91.000 TRP 110 1.040 75.939 61.087 13.742 -99.200 -91.000 TRP6 110 1.020 78.118 61.931 13.466 -99.200 -91.000 TRP 117 1.040 67.871 76.035 15.690 -99.200 -91.000 TRP6 117 1.020 69.575 77.435 16.414 -99.200 -91.000 PHE 130 1.000 64.449 63.026 16.914 -99.200 -91.000 PHE 140 1.000 67.475 80.102 20.815 -99.200 -91.000 HIS 142 0.900 76.288 80.333 17.473 -99.200 -91.000 HIS 153 0.900 66.039 85.766 19.898 -99.200 -91.000 HIS 174 0.900 71.161 81.362 29.076 -99.200 -91.000 TYR 177 0.840 75.500 85.844 26.245 -99.200 -91.000 TYR 179 0.840 80.640 87.901 35.806 -99.200 -91.000 TYR 193 0.840 78.719 72.610 27.449 -99.200 -91.000 TYR 194 0.840 83.557 69.444 23.377 -99.200 -91.000 HIS 214 0.900 69.550 94.196 18.612 -99.200 -91.000 TYR 220 0.840 86.046 84.428 19.978 -99.200 -91.000 PHE 229 1.000 100.447 87.604 18.808 -99.200 -91.000 PHE 232 1.000 87.661 83.633 15.516 -99.200 -91.000 TYR 236 0.840 78.868 84.501 20.383 -99.200 -91.000 TYR 237 0.840 68.877 88.756 21.915 -99.200 -91.000 HIS 239 0.900 68.895 84.485 23.870 -99.200 -91.000 PHE 244 1.000 67.072 80.178 26.707 -99.200 -91.000 PHE 252 1.000 59.289 72.435 26.095 -99.200 -91.000 HIS 258 0.900 62.962 76.024 33.587 -99.200 -91.000 PHE 264 1.000 78.522 70.523 32.837 -99.200 -91.000 TYR 267 0.840 71.469 80.232 39.391 -99.200 -91.000 TYR 273 0.840 80.305 78.276 40.328 -99.200 -91.000 TYR 277 0.840 79.208 77.804 28.581 -99.200 -91.000 PHE 278 1.000 72.733 81.165 34.740 -99.200 -91.000 HIS 280 0.900 67.462 77.817 31.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8yE1 VAL 1 HA 0.00 -0.07 0.22 -0.75 4.13 3.53 1r8yE1 ASP 2 H 0.01 0.09 0.06 -0.55 8.40 8.01 1r8yE1 ASP 2 HA 0.01 0.06 -0.34 -0.75 4.63 3.61 1r8yE1 ASP 2 HB2 0.01 0.08 0.03 -0.04 2.71 2.79 1r8yE1 ASP 2 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1r8yE1 SER 3 H 0.02 0.16 0.15 -0.55 8.46 8.25 1r8yE1 SER 3 HA 0.02 0.13 0.48 -0.75 4.49 4.36 1r8yE1 SER 3 HB2 0.04 -0.19 0.10 -0.04 3.95 3.86 1r8yE1 SER 3 HB3 0.02 0.04 0.11 -0.04 3.93 4.05 1r8yE1 VAL 4 H 0.04 0.17 -0.04 -0.55 8.24 7.85 1r8yE1 VAL 4 HA 0.06 0.07 0.41 -0.75 4.13 3.92 1r8yE1 VAL 4 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 1r8yE1 VAL 4 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1r8yE1 VAL 4 HG23 0.03 0.08 0.11 -0.04 0.95 1.13 1r8yE1 TYR 5 H 0.18 0.17 0.01 -0.55 8.29 8.10 1r8yE1 TYR 5 HA -0.00 0.04 0.54 -0.75 4.56 4.38 1r8yE1 TYR 5 HB2 -0.00 -0.01 0.09 -0.04 3.06 3.10 1r8yE1 TYR 5 HB3 -0.00 -0.01 0.15 -0.04 2.98 3.07 1r8yE1 TYR 5 HD2 -0.00 -0.05 -0.31 -0.04 7.15 6.74 1r8yE1 TYR 5 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 1r8yE1 ARG 6 H -0.07 0.13 0.21 -0.55 8.46 8.18 1r8yE1 ARG 6 HA 0.08 0.11 0.67 -0.75 4.34 4.45 1r8yE1 ARG 6 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.88 1r8yE1 ARG 6 HB3 -0.02 0.03 -0.17 -0.04 1.80 1.61 1r8yE1 ARG 6 HG2 0.04 0.02 -0.02 -0.04 1.67 1.66 1r8yE1 ARG 6 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1r8yE1 ARG 6 HD2 0.00 -0.10 0.01 -0.04 3.22 3.09 1r8yE1 ARG 6 HD3 -0.00 0.23 -0.01 -0.04 3.22 3.39 1r8yE1 THR 7 H 0.06 0.10 0.14 -0.55 8.28 8.03 1r8yE1 THR 7 HA 0.10 0.16 0.69 -0.75 4.39 4.59 1r8yE1 THR 7 HB 0.06 -0.02 0.14 -0.04 4.32 4.45 1r8yE1 THR 7 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.01 1r8yE1 ARG 8 H -0.01 0.15 0.08 -0.55 8.46 8.12 1r8yE1 ARG 8 HA -0.04 0.12 0.17 -0.75 4.34 3.84 1r8yE1 ARG 8 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 1r8yE1 ARG 8 HB3 -0.02 0.10 0.03 -0.04 1.80 1.86 1r8yE1 ARG 8 HG2 -0.04 -0.11 -0.03 -0.04 1.67 1.45 1r8yE1 ARG 8 HG3 -0.04 0.15 -0.17 -0.04 1.67 1.56 1r8yE1 ARG 8 HD2 -0.04 -0.02 -0.23 -0.04 3.22 2.89 1r8yE1 ARG 8 HD3 -0.03 0.00 -0.14 -0.04 3.22 3.01 1r8yE1 SER 9 H -0.03 0.12 0.05 -0.55 8.46 8.04 1r8yE1 SER 9 HA -0.02 0.02 0.31 -0.75 4.49 4.04 1r8yE1 SER 9 HB2 -0.02 -0.05 -0.00 -0.04 3.95 3.83 1r8yE1 SER 9 HB3 -0.02 0.11 0.06 -0.04 3.93 4.03 1r8yE1 LEU 10 H -0.01 0.10 0.18 -0.55 8.37 8.10 1r8yE1 LEU 10 HA -0.01 0.06 0.79 -0.75 4.35 4.43 1r8yE1 LEU 10 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 1r8yE1 LEU 10 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1r8yE1 LEU 10 HG 0.02 -0.02 0.14 -0.04 1.64 1.74 1r8yE1 LEU 10 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1r8yE1 LEU 10 HD23 0.09 0.01 0.06 -0.04 0.89 1.01 1r8yE1 GLY 11 H -0.02 0.15 0.19 -0.55 8.43 8.20 1r8yE1 GLY 11 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1r8yE1 GLY 11 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 1r8yE1 VAL 12 H -0.03 0.23 -0.33 -0.55 8.24 7.56 1r8yE1 VAL 12 HA -0.02 0.22 0.88 -0.75 4.13 4.45 1r8yE1 VAL 12 HB -0.03 0.01 0.16 -0.04 2.12 2.23 1r8yE1 VAL 12 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1r8yE1 VAL 12 HG23 -0.03 0.05 -0.15 -0.04 0.95 0.78 1r8yE1 ALA 13 H -0.03 0.28 0.20 -0.55 8.40 8.31 1r8yE1 ALA 13 HA -0.04 0.09 0.57 -0.75 4.34 4.20 1r8yE1 ALA 13 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1r8yE1 ALA 14 H -0.03 0.27 0.11 -0.55 8.40 8.20 1r8yE1 ALA 14 HA -0.02 0.20 0.73 -0.75 4.34 4.49 1r8yE1 ALA 14 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.37 1r8yE1 GLU 15 H -0.02 0.11 0.12 -0.55 8.60 8.26 1r8yE1 GLU 15 HA -0.02 0.15 0.28 -0.75 4.29 3.95 1r8yE1 GLU 15 HB2 -0.02 -0.06 0.16 -0.04 2.09 2.14 1r8yE1 GLU 15 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 1r8yE1 GLU 15 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.31 1r8yE1 GLU 15 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.27 1r8yE1 GLY 16 H -0.02 0.02 0.03 -0.55 8.43 7.91 1r8yE1 GLY 16 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 1r8yE1 GLY 16 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1r8yE1 LEU 17 H -0.02 -0.05 -0.53 -0.55 8.37 7.23 1r8yE1 LEU 17 HA -0.02 0.13 0.16 -0.75 4.35 3.87 1r8yE1 LEU 17 HB2 -0.03 -0.03 -0.14 -0.04 1.64 1.40 1r8yE1 LEU 17 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 1r8yE1 LEU 17 HG -0.02 -0.16 -0.07 -0.04 1.64 1.34 1r8yE1 LEU 17 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1r8yE1 LEU 17 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1r8yE1 PRO 18 HA -0.01 0.06 0.56 -0.51 4.44 4.54 1r8yE1 PRO 18 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.16 1r8yE1 PRO 18 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1r8yE1 PRO 18 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1r8yE1 PRO 18 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 1r8yE1 PRO 18 HD2 -0.02 0.06 0.14 -0.04 3.68 3.82 1r8yE1 PRO 18 HD3 -0.01 0.18 0.17 -0.04 3.65 3.94 1r8yE1 ASP 19 H -0.02 0.09 0.14 -0.55 8.40 8.07 1r8yE1 ASP 19 HA -0.05 0.12 0.32 -0.75 4.63 4.28 1r8yE1 ASP 19 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.72 1r8yE1 ASP 19 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 1r8yE1 GLN 20 H -0.09 0.21 0.16 -0.55 8.47 8.21 1r8yE1 GLN 20 HA -0.31 0.09 0.42 -0.75 4.36 3.80 1r8yE1 GLN 20 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.12 1r8yE1 GLN 20 HB3 -0.18 0.03 0.12 -0.04 2.02 1.94 1r8yE1 GLN 20 HG2 -0.06 0.13 0.16 -0.04 2.40 2.58 1r8yE1 GLN 20 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.44 1r8yE1 GLN 20 HE21 -0.26 0.05 0.05 -0.04 6.97 6.77 1r8yE1 GLN 20 HE22 -0.72 -0.00 0.04 -0.04 7.69 6.96 1r8yE1 TYR 21 H 0.09 0.05 0.01 -0.55 8.29 7.90 1r8yE1 TYR 21 HA -0.00 0.33 1.10 -0.75 4.56 5.23 1r8yE1 TYR 21 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 1r8yE1 TYR 21 HB3 -0.01 -0.06 0.20 -0.04 2.98 3.06 1r8yE1 TYR 21 HD2 -0.02 -0.02 0.02 -0.04 7.15 7.09 1r8yE1 TYR 21 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1r8yE1 ALA 22 H 0.02 0.86 -0.19 -0.55 8.40 8.54 1r8yE1 ALA 22 HA 0.08 -0.03 0.01 -0.75 4.34 3.65 1r8yE1 ALA 22 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1r8yE1 ASP 23 H 0.05 0.11 -0.45 -0.55 8.40 7.57 1r8yE1 ASP 23 HA 0.07 0.22 0.89 -0.75 4.63 5.06 1r8yE1 ASP 23 HB2 0.04 0.01 0.15 -0.04 2.71 2.87 1r8yE1 ASP 23 HB3 0.04 0.03 -0.16 -0.04 2.70 2.57 1r8yE1 GLY 24 H 0.09 0.40 0.04 -0.55 8.43 8.42 1r8yE1 GLY 24 HA2 0.07 0.18 0.74 -0.51 4.01 4.48 1r8yE1 GLY 24 HA3 0.09 0.01 0.36 -0.51 4.01 3.96 1r8yE1 GLU 25 H 0.06 0.18 0.15 -0.55 8.60 8.45 1r8yE1 GLU 25 HA 0.07 0.12 0.34 -0.75 4.29 4.07 1r8yE1 GLU 25 HB2 0.06 0.02 0.23 -0.04 2.09 2.35 1r8yE1 GLU 25 HB3 0.08 0.03 0.16 -0.04 1.99 2.21 1r8yE1 GLU 25 HG2 0.08 -0.00 0.06 -0.04 2.34 2.43 1r8yE1 GLU 25 HG3 0.06 0.05 0.08 -0.04 2.34 2.49 1r8yE1 ALA 26 H 0.08 0.10 -0.01 -0.55 8.40 8.01 1r8yE1 ALA 26 HA 0.18 0.19 0.17 -0.75 4.34 4.12 1r8yE1 ALA 26 HB3 0.10 -0.00 0.17 -0.04 1.41 1.64 1r8yE1 ALA 27 H 0.08 0.06 -0.32 -0.55 8.40 7.67 1r8yE1 ALA 27 HA 0.14 -0.02 0.26 -0.75 4.34 3.96 1r8yE1 ALA 27 HB3 0.10 0.03 -0.03 -0.04 1.41 1.46 1r8yE1 ARG 28 H 0.10 0.50 -0.19 -0.55 8.46 8.32 1r8yE1 ARG 28 HA 0.09 0.03 0.43 -0.75 4.34 4.13 1r8yE1 ARG 28 HB2 0.07 0.12 0.05 -0.04 1.90 2.10 1r8yE1 ARG 28 HB3 0.06 -0.01 0.04 -0.04 1.80 1.85 1r8yE1 ARG 28 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1r8yE1 ARG 28 HG3 0.05 -0.04 0.07 -0.04 1.67 1.70 1r8yE1 ARG 28 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1r8yE1 ARG 28 HD3 0.05 0.00 0.01 -0.04 3.22 3.25 1r8yE1 VAL 29 H 0.10 0.51 -0.10 -0.55 8.24 8.20 1r8yE1 VAL 29 HA 0.06 0.02 0.33 -0.75 4.13 3.78 1r8yE1 VAL 29 HB 0.27 -0.01 -0.19 -0.04 2.12 2.15 1r8yE1 VAL 29 HG13 0.18 0.01 -0.07 -0.04 0.97 1.05 1r8yE1 VAL 29 HG23 0.16 0.04 -0.13 -0.04 0.95 0.98 1r8yE1 TRP 30 H 0.06 0.70 -0.12 -0.55 7.97 8.05 1r8yE1 TRP 30 HA -1.05 -0.04 0.34 -0.75 4.62 3.12 1r8yE1 TRP 30 HB2 -0.84 -0.06 0.04 -0.04 3.23 2.33 1r8yE1 TRP 30 HB3 -0.27 0.13 0.11 -0.04 3.23 3.16 1r8yE1 TRP 30 HD1 -0.49 -0.01 -0.02 -0.04 7.22 6.66 1r8yE1 TRP 30 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.15 1r8yE1 TRP 30 HE3 -0.07 0.21 -0.06 -0.04 7.59 7.62 1r8yE1 TRP 30 HZ2 -0.01 -0.06 -0.06 -0.04 7.44 7.27 1r8yE1 TRP 30 HZ3 0.03 0.04 -0.06 -0.04 7.13 7.10 1r8yE1 TRP 30 HH2 0.03 -0.04 -0.17 -0.04 7.19 6.97 1r8yE1 GLN 31 H -0.02 0.55 -0.27 -0.55 8.47 8.18 1r8yE1 GLN 31 HA -0.83 -0.02 0.46 -0.75 4.36 3.21 1r8yE1 GLN 31 HB2 -0.11 0.05 0.02 -0.04 2.15 2.07 1r8yE1 GLN 31 HB3 -0.18 -0.05 0.07 -0.04 2.02 1.81 1r8yE1 GLN 31 HG2 0.20 0.13 0.13 -0.04 2.40 2.82 1r8yE1 GLN 31 HG3 0.07 0.07 0.19 -0.04 2.39 2.68 1r8yE1 GLN 31 HE21 0.13 -0.02 -0.00 -0.04 6.97 7.04 1r8yE1 GLN 31 HE22 0.08 0.01 0.02 -0.04 7.69 7.75 1r8yE1 LEU 32 H -0.13 0.41 -0.12 -0.55 8.37 7.97 1r8yE1 LEU 32 HA -0.13 0.02 0.34 -0.75 4.35 3.83 1r8yE1 LEU 32 HB2 -0.02 0.25 0.21 -0.04 1.64 2.04 1r8yE1 LEU 32 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.52 1r8yE1 LEU 32 HG -0.03 0.04 0.04 -0.04 1.64 1.65 1r8yE1 LEU 32 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1r8yE1 LEU 32 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 1r8yE1 TYR 33 H -0.20 0.36 -0.40 -0.55 8.29 7.50 1r8yE1 TYR 33 HA -0.14 0.00 0.27 -0.75 4.56 3.93 1r8yE1 TYR 33 HB2 -0.09 -0.03 0.01 -0.04 3.06 2.91 1r8yE1 TYR 33 HB3 -0.60 0.15 0.17 -0.04 2.98 2.66 1r8yE1 TYR 33 HD2 -0.24 0.03 -0.04 -0.04 7.15 6.86 1r8yE1 TYR 33 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.76 1r8yE1 ILE 34 H -0.70 0.58 0.01 -0.55 8.25 7.59 1r8yE1 ILE 34 HA -0.61 -0.01 0.35 -0.75 4.18 3.15 1r8yE1 ILE 34 HB -0.47 -0.13 0.10 -0.04 1.89 1.35 1r8yE1 ILE 34 HG12 -0.94 0.19 0.20 -0.04 1.49 0.90 1r8yE1 ILE 34 HG13 -0.70 0.03 -0.29 -0.04 1.21 0.21 1r8yE1 ILE 34 HG23 -0.91 0.03 0.04 -0.04 0.93 0.05 1r8yE1 ILE 34 HD13 -1.19 -0.04 -0.03 -0.04 0.88 -0.42 1r8yE1 GLY 35 H -0.40 0.49 -0.55 -0.55 8.43 7.42 1r8yE1 GLY 35 HA2 -0.31 0.03 0.52 -0.51 4.01 3.74 1r8yE1 GLY 35 HA3 -0.28 0.07 0.30 -0.51 4.01 3.59 1r8yE1 ASP 36 H -0.30 0.43 -0.50 -0.55 8.40 7.48 1r8yE1 ASP 36 HA -0.10 0.02 0.27 -0.75 4.63 4.07 1r8yE1 ASP 36 HB2 -0.14 0.19 0.19 -0.04 2.71 2.90 1r8yE1 ASP 36 HB3 -0.22 0.08 0.21 -0.04 2.70 2.73 1r8yE1 THR 37 H -0.14 0.60 -0.11 -0.55 8.28 8.08 1r8yE1 THR 37 HA -0.07 0.11 0.63 -0.75 4.39 4.30 1r8yE1 THR 37 HB -0.84 -0.08 0.02 -0.04 4.32 3.38 1r8yE1 THR 37 HG23 -0.37 -0.00 -0.31 -0.04 1.22 0.50 1r8yE1 ARG 38 H -0.01 0.15 -0.02 -0.55 8.46 8.03 1r8yE1 ARG 38 HA 0.02 0.16 0.60 -0.75 4.34 4.36 1r8yE1 ARG 38 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 1r8yE1 ARG 38 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 1r8yE1 ARG 38 HG2 0.03 0.03 -0.35 -0.04 1.67 1.34 1r8yE1 ARG 38 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 1r8yE1 ARG 38 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1r8yE1 ARG 38 HD3 0.00 0.03 -0.00 -0.04 3.22 3.21 1r8yE1 SER 39 H 0.11 0.07 -0.26 -0.55 8.46 7.83 1r8yE1 SER 39 HA 0.08 0.30 1.06 -0.75 4.49 5.18 1r8yE1 SER 39 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1r8yE1 SER 39 HB3 0.04 0.02 -0.20 -0.04 3.93 3.75 1r8yE1 ARG 40 H 0.16 0.27 -0.04 -0.55 8.46 8.29 1r8yE1 ARG 40 HA -0.11 0.04 0.53 -0.75 4.34 4.04 1r8yE1 ARG 40 HB2 0.24 0.03 0.04 -0.04 1.90 2.17 1r8yE1 ARG 40 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 1r8yE1 ARG 40 HG2 -0.10 0.12 -0.14 -0.04 1.67 1.51 1r8yE1 ARG 40 HG3 -0.48 -0.02 0.01 -0.04 1.67 1.15 1r8yE1 ARG 40 HD2 -0.09 0.02 -0.03 -0.04 3.22 3.08 1r8yE1 ARG 40 HD3 -0.30 -0.07 -0.05 -0.04 3.22 2.75 1r8yE1 THR 41 H -0.07 0.39 0.20 -0.55 8.28 8.26 1r8yE1 THR 41 HA 0.00 0.07 0.40 -0.75 4.39 4.11 1r8yE1 THR 41 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1r8yE1 THR 41 HG23 -0.02 0.05 -0.31 -0.04 1.22 0.90 1r8yE1 ALA 42 H -0.01 0.16 0.18 -0.55 8.40 8.18 1r8yE1 ALA 42 HA -0.04 0.13 0.46 -0.75 4.34 4.13 1r8yE1 ALA 42 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1r8yE1 GLU 43 H -0.02 0.08 -0.02 -0.55 8.60 8.10 1r8yE1 GLU 43 HA -0.06 0.08 0.48 -0.75 4.29 4.03 1r8yE1 GLU 43 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 1r8yE1 GLU 43 HB3 0.06 0.09 -0.07 -0.04 1.99 2.03 1r8yE1 GLU 43 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1r8yE1 GLU 43 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1r8yE1 TYR 44 H 0.02 0.13 -0.29 -0.55 8.29 7.60 1r8yE1 TYR 44 HA -0.89 0.02 0.44 -0.75 4.56 3.37 1r8yE1 TYR 44 HB2 0.06 0.16 0.22 -0.04 3.06 3.46 1r8yE1 TYR 44 HB3 -0.09 0.21 0.18 -0.04 2.98 3.23 1r8yE1 TYR 44 HD2 0.07 0.08 0.04 -0.04 7.15 7.30 1r8yE1 TYR 44 HE2 0.22 -0.01 -0.08 -0.04 6.85 6.94 1r8yE1 LYS 45 H -0.15 0.48 -0.04 -0.55 8.42 8.15 1r8yE1 LYS 45 HA -0.44 -0.02 0.27 -0.75 4.32 3.37 1r8yE1 LYS 45 HB2 -0.15 0.08 0.09 -0.04 1.87 1.85 1r8yE1 LYS 45 HB3 -0.11 0.05 0.06 -0.04 1.79 1.75 1r8yE1 LYS 45 HG2 -0.16 -0.04 0.01 -0.04 1.46 1.23 1r8yE1 LYS 45 HG3 -0.13 -0.00 0.00 -0.04 1.46 1.29 1r8yE1 LYS 45 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1r8yE1 LYS 45 HD3 -0.07 0.00 -0.11 -0.04 1.68 1.47 1r8yE1 LYS 45 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1r8yE1 LYS 45 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1r8yE1 ALA 46 H -0.11 0.51 -0.31 -0.55 8.40 7.94 1r8yE1 ALA 46 HA -0.08 0.03 0.31 -0.75 4.34 3.84 1r8yE1 ALA 46 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1r8yE1 TRP 47 H -0.04 0.45 -0.05 -0.55 7.97 7.79 1r8yE1 TRP 47 HA -0.12 0.05 0.49 -0.75 4.62 4.27 1r8yE1 TRP 47 HB2 -0.34 -0.01 0.10 -0.04 3.23 2.94 1r8yE1 TRP 47 HB3 -0.69 0.05 0.21 -0.04 3.23 2.76 1r8yE1 TRP 47 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1r8yE1 TRP 47 HE1 0.10 0.02 -0.07 -0.04 10.20 10.21 1r8yE1 TRP 47 HE3 0.16 0.04 0.02 -0.04 7.59 7.77 1r8yE1 TRP 47 HZ2 0.13 0.02 -0.15 -0.04 7.44 7.41 1r8yE1 TRP 47 HZ3 0.44 -0.08 -0.08 -0.04 7.13 7.37 1r8yE1 TRP 47 HH2 0.19 -0.05 -0.14 -0.04 7.19 7.14 1r8yE1 LEU 48 H 0.01 0.57 0.01 -0.55 8.37 8.41 1r8yE1 LEU 48 HA -1.25 -0.02 0.28 -0.75 4.35 2.61 1r8yE1 LEU 48 HB2 0.16 -0.06 0.04 -0.04 1.64 1.75 1r8yE1 LEU 48 HB3 -0.29 0.09 0.04 -0.04 1.64 1.43 1r8yE1 LEU 48 HG -0.30 0.06 -0.27 -0.04 1.64 1.08 1r8yE1 LEU 48 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.65 1r8yE1 LEU 48 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 1r8yE1 LEU 49 H -0.23 0.52 -0.13 -0.55 8.37 7.99 1r8yE1 LEU 49 HA -0.08 0.02 0.38 -0.75 4.35 3.90 1r8yE1 LEU 49 HB2 -0.10 0.15 0.11 -0.04 1.64 1.75 1r8yE1 LEU 49 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1r8yE1 LEU 49 HG -0.13 0.10 0.06 -0.04 1.64 1.62 1r8yE1 LEU 49 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1r8yE1 LEU 49 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.70 1r8yE1 GLY 50 H -0.19 0.37 -0.38 -0.55 8.43 7.68 1r8yE1 GLY 50 HA2 -0.09 -0.02 0.42 -0.51 4.01 3.82 1r8yE1 GLY 50 HA3 -0.13 0.06 0.36 -0.51 4.01 3.79 1r8yE1 LEU 51 H -0.49 0.74 0.06 -0.55 8.37 8.14 1r8yE1 LEU 51 HA -0.13 0.01 0.40 -0.75 4.35 3.88 1r8yE1 LEU 51 HB2 -0.72 -0.00 0.06 -0.04 1.64 0.94 1r8yE1 LEU 51 HB3 -0.65 -0.01 0.12 -0.04 1.64 1.06 1r8yE1 LEU 51 HG 0.01 0.04 -0.25 -0.04 1.64 1.40 1r8yE1 LEU 51 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.97 1r8yE1 LEU 51 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.56 1r8yE1 LEU 52 H -0.24 0.62 -0.01 -0.55 8.37 8.19 1r8yE1 LEU 52 HA 0.00 -0.02 0.29 -0.75 4.35 3.87 1r8yE1 LEU 52 HB2 -0.03 0.10 0.06 -0.04 1.64 1.73 1r8yE1 LEU 52 HB3 0.05 0.01 -0.09 -0.04 1.64 1.56 1r8yE1 LEU 52 HG -0.31 0.13 0.00 -0.04 1.64 1.42 1r8yE1 LEU 52 HD13 -0.74 -0.02 -0.16 -0.04 0.93 -0.03 1r8yE1 LEU 52 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.57 1r8yE1 ARG 53 H 0.03 0.51 -0.26 -0.55 8.46 8.18 1r8yE1 ARG 53 HA 0.07 0.09 0.58 -0.75 4.34 4.32 1r8yE1 ARG 53 HB2 0.01 0.21 0.16 -0.04 1.90 2.24 1r8yE1 ARG 53 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 1r8yE1 ARG 53 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 1r8yE1 ARG 53 HG3 0.13 -0.02 -0.00 -0.04 1.67 1.73 1r8yE1 ARG 53 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 1r8yE1 ARG 53 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 1r8yE1 GLN 54 H -0.05 0.66 0.05 -0.55 8.47 8.59 1r8yE1 GLN 54 HA -0.07 0.01 0.57 -0.75 4.36 4.11 1r8yE1 HIS 55 H 0.05 0.34 -0.46 -0.55 8.41 7.80 1r8yE1 HIS 55 HA 0.00 0.13 0.80 -0.75 4.63 4.81 1r8yE1 HIS 55 HB2 -0.01 0.05 0.02 -0.04 3.26 3.29 1r8yE1 HIS 55 HB3 0.01 0.01 0.14 -0.04 3.20 3.32 1r8yE1 HIS 55 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1r8yE1 HIS 55 HE1 0.01 -0.08 -0.08 -0.04 7.75 7.55 1r8yE1 GLY 56 H 0.05 0.38 -0.37 -0.55 8.43 7.94 1r8yE1 GLY 56 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1r8yE1 GLY 56 HA3 0.05 -0.04 0.30 -0.51 4.01 3.81 1r8yE1 CYS 57 H 0.14 0.55 -0.13 -0.55 8.50 8.51 1r8yE1 CYS 57 HA 0.14 0.03 0.50 -0.75 4.58 4.50 1r8yE1 CYS 57 HB2 0.17 -0.06 -0.04 -0.04 2.97 3.00 1r8yE1 CYS 57 HB3 0.12 -0.14 -0.15 -0.04 2.97 2.76 1r8yE1 HIS 58 H 0.22 -0.04 0.19 -0.55 8.41 8.24 1r8yE1 HIS 58 HA 0.22 0.17 0.63 -0.75 4.63 4.89 1r8yE1 HIS 58 HB2 0.01 0.13 -0.07 -0.04 3.26 3.30 1r8yE1 HIS 58 HB3 0.06 -0.05 0.13 -0.04 3.20 3.29 1r8yE1 HIS 58 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.88 1r8yE1 HIS 58 HE1 -0.08 0.20 0.06 -0.04 7.75 7.89 1r8yE1 ARG 59 H 0.20 0.05 0.26 -0.55 8.46 8.42 1r8yE1 ARG 59 HA 0.11 0.32 0.82 -0.75 4.34 4.83 1r8yE1 ARG 59 HB2 0.15 -0.08 0.34 -0.04 1.90 2.27 1r8yE1 ARG 59 HB3 0.25 0.02 0.17 -0.04 1.80 2.20 1r8yE1 ARG 59 HG2 0.13 0.08 0.10 -0.04 1.67 1.94 1r8yE1 ARG 59 HG3 0.16 -0.02 0.09 -0.04 1.67 1.85 1r8yE1 ARG 59 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 1r8yE1 ARG 59 HD3 -0.06 0.05 0.11 -0.04 3.22 3.29 1r8yE1 VAL 60 H 0.13 0.68 0.46 -0.55 8.24 8.95 1r8yE1 VAL 60 HA 0.05 0.32 1.10 -0.75 4.13 4.85 1r8yE1 VAL 60 HB -0.07 -0.03 -0.05 -0.04 2.12 1.93 1r8yE1 VAL 60 HG13 -0.12 -0.03 -0.23 -0.04 0.97 0.55 1r8yE1 VAL 60 HG23 -0.11 0.03 -0.37 -0.04 0.95 0.46 1r8yE1 LEU 61 H -0.20 0.55 0.41 -0.55 8.37 8.59 1r8yE1 LEU 61 HA -0.36 0.39 1.05 -0.75 4.35 4.68 1r8yE1 LEU 61 HB2 -2.08 0.07 0.01 -0.04 1.64 -0.40 1r8yE1 LEU 61 HB3 -0.47 -0.03 0.21 -0.04 1.64 1.31 1r8yE1 LEU 61 HG -0.18 -0.11 -0.35 -0.04 1.64 0.96 1r8yE1 LEU 61 HD13 -0.28 0.05 -0.11 -0.04 0.93 0.55 1r8yE1 LEU 61 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 1r8yE1 ASP 62 H -0.04 0.75 0.36 -0.55 8.40 8.92 1r8yE1 ASP 62 HA 0.03 0.15 0.87 -0.75 4.63 4.93 1r8yE1 ASP 62 HB2 0.03 0.05 -0.02 -0.04 2.71 2.73 1r8yE1 ASP 62 HB3 0.10 0.02 0.25 -0.04 2.70 3.03 1r8yE1 VAL 63 H 0.12 0.61 0.29 -0.55 8.24 8.71 1r8yE1 VAL 63 HA 0.13 0.20 0.80 -0.75 4.13 4.51 1r8yE1 VAL 63 HB 0.46 -0.05 0.09 -0.04 2.12 2.57 1r8yE1 VAL 63 HG13 0.09 0.05 -0.15 -0.04 0.97 0.92 1r8yE1 VAL 63 HG23 0.30 0.05 -0.08 -0.04 0.95 1.19 1r8yE1 ALA 64 H 0.19 0.08 -0.17 -0.55 8.40 7.96 1r8yE1 ALA 64 HA 0.14 0.15 0.75 -0.75 4.34 4.63 1r8yE1 ALA 64 HB3 0.40 0.00 0.09 -0.04 1.41 1.87 1r8yE1 CYS 65 H 0.11 0.59 -0.13 -0.55 8.50 8.52 1r8yE1 CYS 65 HA 0.14 -0.06 0.32 -0.75 4.58 4.23 1r8yE1 CYS 65 HB2 0.11 0.08 -0.06 -0.04 2.97 3.06 1r8yE1 CYS 65 HB3 0.08 -0.07 -0.24 -0.04 2.97 2.70 1r8yE1 GLY 66 H 0.09 0.03 -0.23 -0.55 8.43 7.78 1r8yE1 GLY 66 HA2 0.11 -0.02 0.25 -0.51 4.01 3.84 1r8yE1 GLY 66 HA3 0.10 0.10 0.58 -0.51 4.01 4.27 1r8yE1 THR 67 H 0.03 0.18 0.16 -0.55 8.28 8.11 1r8yE1 THR 67 HA 0.15 0.22 0.43 -0.75 4.39 4.43 1r8yE1 THR 67 HB 0.03 0.06 0.07 -0.04 4.32 4.44 1r8yE1 THR 67 HG23 -0.14 0.02 0.04 -0.04 1.22 1.10 1r8yE1 GLY 68 H 0.13 0.29 -0.73 -0.55 8.43 7.57 1r8yE1 GLY 68 HA2 0.23 0.01 0.21 -0.51 4.01 3.95 1r8yE1 GLY 68 HA3 0.41 0.14 0.29 -0.51 4.01 4.35 1r8yE1 VAL 69 H 0.02 0.10 -0.18 -0.55 8.24 7.63 1r8yE1 VAL 69 HA 0.05 0.19 0.28 -0.75 4.13 3.90 1r8yE1 VAL 69 HB -0.06 0.02 -0.06 -0.04 2.12 1.98 1r8yE1 VAL 69 HG13 -0.09 0.06 -0.02 -0.04 0.97 0.88 1r8yE1 VAL 69 HG23 -0.33 -0.03 -0.01 -0.04 0.95 0.54 1r8yE1 ASP 70 H 0.12 0.06 -0.21 -0.55 8.40 7.82 1r8yE1 ASP 70 HA 0.17 0.17 0.55 -0.75 4.63 4.77 1r8yE1 ASP 70 HB2 0.12 -0.03 -0.06 -0.04 2.71 2.70 1r8yE1 ASP 70 HB3 0.14 0.05 -0.07 -0.04 2.70 2.78 1r8yE1 SER 71 H 0.06 0.02 -0.23 -0.55 8.46 7.77 1r8yE1 SER 71 HA -0.13 0.06 0.48 -0.75 4.49 4.14 1r8yE1 SER 71 HB2 0.20 0.02 0.10 -0.04 3.95 4.23 1r8yE1 SER 71 HB3 -0.24 0.11 -0.10 -0.04 3.93 3.66 1r8yE1 ILE 72 H -0.17 0.72 -0.08 -0.55 8.25 8.16 1r8yE1 ILE 72 HA -0.63 0.04 0.26 -0.75 4.18 3.09 1r8yE1 ILE 72 HB -0.01 0.05 0.07 -0.04 1.89 1.96 1r8yE1 ILE 72 HG12 0.12 0.01 -0.03 -0.04 1.49 1.55 1r8yE1 ILE 72 HG13 -0.33 -0.06 0.03 -0.04 1.21 0.81 1r8yE1 ILE 72 HG23 0.18 0.00 -0.11 -0.04 0.93 0.97 1r8yE1 ILE 72 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.90 1r8yE1 MET 73 H -0.06 0.25 -0.50 -0.55 8.47 7.61 1r8yE1 MET 73 HA -0.04 0.02 0.32 -0.75 4.52 4.07 1r8yE1 MET 73 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 1r8yE1 MET 73 HB3 -0.08 0.07 0.08 -0.04 2.03 2.06 1r8yE1 MET 73 HG2 -0.07 0.02 0.01 -0.04 2.63 2.55 1r8yE1 MET 73 HG3 -0.06 -0.02 0.02 -0.04 2.56 2.46 1r8yE1 MET 73 HE3 -0.27 -0.01 -0.05 -0.04 2.10 1.74 1r8yE1 LEU 74 H -0.18 0.36 -0.24 -0.55 8.37 7.77 1r8yE1 LEU 74 HA -0.05 0.03 0.33 -0.75 4.35 3.91 1r8yE1 LEU 74 HB2 -0.22 0.02 0.09 -0.04 1.64 1.49 1r8yE1 LEU 74 HB3 -0.25 -0.01 -0.13 -0.04 1.64 1.21 1r8yE1 LEU 74 HG -0.22 0.09 -0.03 -0.04 1.64 1.45 1r8yE1 LEU 74 HD13 -0.27 -0.03 -0.16 -0.04 0.93 0.42 1r8yE1 LEU 74 HD23 -0.70 -0.00 -0.15 -0.04 0.89 0.00 1r8yE1 VAL 75 H -0.40 0.50 -0.02 -0.55 8.24 7.77 1r8yE1 VAL 75 HA -0.28 0.17 0.38 -0.75 4.13 3.65 1r8yE1 VAL 75 HB -0.97 0.02 0.03 -0.04 2.12 1.16 1r8yE1 VAL 75 HG13 -1.14 0.03 -0.30 -0.04 0.97 -0.49 1r8yE1 VAL 75 HG23 -1.07 -0.00 -0.05 -0.04 0.95 -0.22 1r8yE1 GLU 76 H -0.23 0.64 -0.23 -0.55 8.60 8.24 1r8yE1 GLU 76 HA -0.02 -0.04 0.32 -0.75 4.29 3.79 1r8yE1 GLU 76 HB2 -0.02 0.16 0.14 -0.04 2.09 2.33 1r8yE1 GLU 76 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 1r8yE1 GLU 76 HG2 0.16 -0.06 0.02 -0.04 2.34 2.42 1r8yE1 GLU 76 HG3 0.24 0.01 0.02 -0.04 2.34 2.56 1r8yE1 GLU 77 H -0.01 0.45 -0.17 -0.55 8.60 8.33 1r8yE1 GLU 77 HA -0.01 0.01 0.48 -0.75 4.29 4.01 1r8yE1 GLU 77 HB2 0.22 0.07 0.13 -0.04 2.09 2.47 1r8yE1 GLU 77 HB3 0.11 -0.06 0.15 -0.04 1.99 2.15 1r8yE1 GLU 77 HG2 0.00 0.17 0.08 -0.04 2.34 2.56 1r8yE1 GLU 77 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 1r8yE1 GLY 78 H -0.05 0.49 -0.58 -0.55 8.43 7.74 1r8yE1 GLY 78 HA2 -0.06 0.02 0.30 -0.51 4.01 3.75 1r8yE1 GLY 78 HA3 -0.10 -0.01 0.34 -0.51 4.01 3.72 1r8yE1 PHE 79 H 0.11 0.23 -0.23 -0.55 8.34 7.90 1r8yE1 PHE 79 HA -0.28 0.10 0.62 -0.75 4.62 4.31 1r8yE1 PHE 79 HB2 -0.16 -0.10 -0.25 -0.04 3.15 2.59 1r8yE1 PHE 79 HB3 -0.18 0.04 -0.07 -0.04 3.06 2.82 1r8yE1 PHE 79 HD2 -0.10 0.09 -0.11 -0.04 7.28 7.11 1r8yE1 PHE 79 HE2 -0.06 0.05 -0.16 -0.04 7.38 7.17 1r8yE1 PHE 79 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.09 1r8yE1 SER 80 H -0.38 0.46 0.20 -0.55 8.46 8.20 1r8yE1 SER 80 HA -0.03 0.21 0.88 -0.75 4.49 4.79 1r8yE1 SER 80 HB2 0.03 0.06 0.10 -0.04 3.95 4.09 1r8yE1 SER 80 HB3 -0.21 -0.01 0.10 -0.04 3.93 3.77 1r8yE1 VAL 81 H 0.05 0.30 0.12 -0.55 8.24 8.16 1r8yE1 VAL 81 HA 0.07 0.27 1.04 -0.75 4.13 4.75 1r8yE1 VAL 81 HB -0.05 -0.03 -0.17 -0.04 2.12 1.83 1r8yE1 VAL 81 HG13 -0.18 0.00 -0.20 -0.04 0.97 0.55 1r8yE1 VAL 81 HG23 0.09 -0.02 -0.28 -0.04 0.95 0.69 1r8yE1 MET 82 H 0.08 0.72 0.45 -0.55 8.47 9.17 1r8yE1 MET 82 HA 0.18 0.23 1.01 -0.75 4.52 5.19 1r8yE1 MET 82 HB2 0.23 0.03 0.11 -0.04 2.15 2.48 1r8yE1 MET 82 HB3 -0.02 -0.05 0.17 -0.04 2.03 2.08 1r8yE1 MET 82 HG2 0.07 0.04 -0.12 -0.04 2.63 2.58 1r8yE1 MET 82 HG3 0.12 -0.01 0.01 -0.04 2.56 2.64 1r8yE1 MET 82 HE3 0.21 0.02 -0.04 -0.04 2.10 2.24 1r8yE1 SER 83 H 0.12 0.92 0.38 -0.55 8.46 9.34 1r8yE1 SER 83 HA 0.09 0.17 1.11 -0.75 4.49 5.11 1r8yE1 SER 83 HB2 0.21 -0.03 0.04 -0.04 3.95 4.14 1r8yE1 SER 83 HB3 0.23 -0.14 0.13 -0.04 3.93 4.11 1r8yE1 VAL 84 H 0.06 0.63 0.39 -0.55 8.24 8.77 1r8yE1 VAL 84 HA 0.01 0.36 0.99 -0.75 4.13 4.73 1r8yE1 VAL 84 HB 0.01 -0.04 -0.15 -0.04 2.12 1.90 1r8yE1 VAL 84 HG13 0.03 0.00 -0.36 -0.04 0.97 0.59 1r8yE1 VAL 84 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1r8yE1 ASP 85 H -0.02 0.52 0.40 -0.55 8.40 8.75 1r8yE1 ASP 85 HA -0.10 0.19 0.51 -0.75 4.63 4.48 1r8yE1 ASP 85 HB2 0.02 0.02 -0.13 -0.04 2.71 2.58 1r8yE1 ASP 85 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 1r8yE1 ALA 86 H -0.19 0.11 0.25 -0.55 8.40 8.02 1r8yE1 ALA 86 HA -0.09 0.19 0.95 -0.75 4.34 4.65 1r8yE1 ALA 86 HB3 -0.18 0.04 0.11 -0.04 1.41 1.33 1r8yE1 SER 87 H -0.05 0.03 0.03 -0.55 8.46 7.93 1r8yE1 SER 87 HA -0.02 0.23 0.90 -0.75 4.49 4.85 1r8yE1 SER 87 HB2 -0.00 0.13 0.07 -0.04 3.95 4.10 1r8yE1 SER 87 HB3 0.04 -0.01 0.18 -0.04 3.93 4.09 1r8yE1 ASP 88 H -0.01 0.30 0.17 -0.55 8.40 8.31 1r8yE1 ASP 88 HA -0.00 0.12 0.42 -0.75 4.63 4.41 1r8yE1 ASP 88 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.77 1r8yE1 ASP 88 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1r8yE1 LYS 89 H 0.05 0.09 -0.06 -0.55 8.42 7.93 1r8yE1 LYS 89 HA 0.10 0.14 0.40 -0.75 4.32 4.21 1r8yE1 LYS 89 HB2 0.05 -0.05 0.10 -0.04 1.87 1.93 1r8yE1 LYS 89 HB3 0.24 0.04 -0.09 -0.04 1.79 1.94 1r8yE1 LYS 89 HG2 0.31 0.06 0.00 -0.04 1.46 1.79 1r8yE1 LYS 89 HG3 0.14 0.04 0.06 -0.04 1.46 1.65 1r8yE1 LYS 89 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1r8yE1 LYS 89 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1r8yE1 LYS 89 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.75 1r8yE1 LYS 89 HE3 -0.29 -0.01 -0.02 -0.04 2.99 2.62 1r8yE1 MET 90 H 0.14 0.05 -0.60 -0.55 8.47 7.52 1r8yE1 MET 90 HA 0.33 0.23 0.75 -0.75 4.52 5.08 1r8yE1 MET 90 HB2 0.14 -0.01 0.01 -0.04 2.15 2.25 1r8yE1 MET 90 HB3 0.15 -0.09 -0.18 -0.04 2.03 1.87 1r8yE1 MET 90 HG2 0.42 0.11 -0.18 -0.04 2.63 2.94 1r8yE1 MET 90 HG3 0.27 -0.09 -0.10 -0.04 2.56 2.59 1r8yE1 MET 90 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 1r8yE1 LEU 91 H 0.07 0.52 0.08 -0.55 8.37 8.50 1r8yE1 LEU 91 HA 0.05 0.13 0.44 -0.75 4.35 4.23 1r8yE1 LEU 91 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 1r8yE1 LEU 91 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.48 1r8yE1 LEU 91 HG 0.02 -0.08 -0.00 -0.04 1.64 1.54 1r8yE1 LEU 91 HD13 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1r8yE1 LEU 91 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1r8yE1 LYS 92 H 0.01 0.51 -0.29 -0.55 8.42 8.10 1r8yE1 LYS 92 HA -0.10 0.02 0.35 -0.75 4.32 3.84 1r8yE1 LYS 92 HB2 -0.09 0.09 0.05 -0.04 1.87 1.87 1r8yE1 LYS 92 HB3 -0.22 0.09 -0.09 -0.04 1.79 1.53 1r8yE1 LYS 92 HG2 -0.59 0.01 -0.22 -0.04 1.46 0.61 1r8yE1 LYS 92 HG3 -0.22 -0.02 -0.01 -0.04 1.46 1.16 1r8yE1 LYS 92 HD2 -0.15 -0.03 -0.02 -0.04 1.69 1.44 1r8yE1 LYS 92 HD3 -0.22 0.04 0.00 -0.04 1.68 1.47 1r8yE1 LYS 92 HE2 -0.59 0.02 -0.04 -0.04 2.99 2.34 1r8yE1 LYS 92 HE3 -0.35 -0.00 -0.06 -0.04 2.99 2.54 1r8yE1 TYR 93 H 0.19 0.39 -0.42 -0.55 8.29 7.89 1r8yE1 TYR 93 HA 0.03 0.04 0.21 -0.75 4.56 4.08 1r8yE1 TYR 93 HB2 0.01 0.08 0.12 -0.04 3.06 3.23 1r8yE1 TYR 93 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1r8yE1 TYR 93 HD2 0.00 0.04 0.06 -0.04 7.15 7.21 1r8yE1 TYR 93 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 1r8yE1 ALA 94 H 0.13 0.26 -0.12 -0.55 8.40 8.13 1r8yE1 ALA 94 HA 0.30 0.20 0.60 -0.75 4.34 4.68 1r8yE1 ALA 94 HB3 0.11 -0.03 -0.13 -0.04 1.41 1.32 1r8yE1 LEU 95 H -0.04 0.63 -0.00 -0.55 8.37 8.41 1r8yE1 LEU 95 HA -0.14 0.04 0.40 -0.75 4.35 3.90 1r8yE1 LEU 95 HB2 -0.07 0.13 0.09 -0.04 1.64 1.75 1r8yE1 LEU 95 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.51 1r8yE1 LEU 95 HG -0.13 -0.05 -0.03 -0.04 1.64 1.39 1r8yE1 LEU 95 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1r8yE1 LEU 95 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.71 1r8yE1 LYS 96 H 0.02 0.50 -0.22 -0.55 8.42 8.17 1r8yE1 LYS 96 HA 0.09 0.00 0.32 -0.75 4.32 3.98 1r8yE1 LYS 96 HB2 -0.06 0.12 0.05 -0.04 1.87 1.94 1r8yE1 LYS 96 HB3 0.06 0.08 0.02 -0.04 1.79 1.91 1r8yE1 LYS 96 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.46 1r8yE1 LYS 96 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1r8yE1 LYS 96 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 1r8yE1 LYS 96 HD3 0.09 0.02 -0.08 -0.04 1.68 1.67 1r8yE1 LYS 96 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1r8yE1 LYS 96 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1r8yE1 GLU 97 H 0.17 0.34 -0.36 -0.55 8.60 8.19 1r8yE1 GLU 97 HA 0.12 0.03 0.51 -0.75 4.29 4.19 1r8yE1 GLU 97 HB2 0.19 0.07 0.16 -0.04 2.09 2.47 1r8yE1 GLU 97 HB3 0.36 0.11 0.18 -0.04 1.99 2.60 1r8yE1 GLU 97 HG2 0.19 -0.03 -0.01 -0.04 2.34 2.44 1r8yE1 GLU 97 HG3 0.20 -0.01 -0.19 -0.04 2.34 2.29 1r8yE1 ARG 98 H 0.27 0.57 -0.07 -0.55 8.46 8.68 1r8yE1 ARG 98 HA 0.52 0.02 0.39 -0.75 4.34 4.51 1r8yE1 ARG 98 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.85 1r8yE1 ARG 98 HB3 0.06 0.06 0.13 -0.04 1.80 2.00 1r8yE1 ARG 98 HG2 0.25 -0.03 -0.22 -0.04 1.67 1.63 1r8yE1 ARG 98 HG3 0.66 0.00 0.03 -0.04 1.67 2.33 1r8yE1 ARG 98 HD2 0.10 0.25 0.08 -0.04 3.22 3.61 1r8yE1 ARG 98 HD3 -0.40 -0.12 -0.04 -0.04 3.22 2.62 1r8yE1 TRP 99 H 0.30 0.60 -0.10 -0.55 7.97 8.22 1r8yE1 TRP 99 HA 0.03 0.04 0.39 -0.75 4.62 4.32 1r8yE1 TRP 99 HB2 -0.01 -0.00 0.09 -0.04 3.23 3.26 1r8yE1 TRP 99 HB3 -0.00 0.06 0.10 -0.04 3.23 3.35 1r8yE1 TRP 99 HD1 -0.01 0.03 -0.16 -0.04 7.22 7.05 1r8yE1 TRP 99 HE1 -0.01 -0.03 -0.05 -0.04 10.20 10.07 1r8yE1 TRP 99 HE3 0.00 0.04 0.03 -0.04 7.59 7.61 1r8yE1 TRP 99 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.36 1r8yE1 TRP 99 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1r8yE1 TRP 99 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 1r8yE1 ASN 100 H 0.17 0.42 -0.28 -0.55 8.53 8.30 1r8yE1 ASN 100 HA -0.12 -0.01 0.48 -0.75 4.76 4.36 1r8yE1 ASN 100 HB2 0.04 0.15 0.22 -0.04 2.88 3.25 1r8yE1 ASN 100 HB3 -0.03 -0.07 0.00 -0.04 2.79 2.66 1r8yE1 ASN 100 HD21 0.10 -0.10 -0.01 -0.04 7.03 6.98 1r8yE1 ASN 100 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.74 1r8yE1 ARG 101 H -0.10 0.44 -0.41 -0.55 8.46 7.85 1r8yE1 ARG 101 HA -0.21 0.07 0.74 -0.75 4.34 4.19 1r8yE1 ARG 101 HB2 -0.65 0.11 0.10 -0.04 1.90 1.42 1r8yE1 ARG 101 HB3 -0.72 -0.12 0.18 -0.04 1.80 1.10 1r8yE1 ARG 101 HG2 -0.26 -0.03 -0.08 -0.04 1.67 1.26 1r8yE1 ARG 101 HG3 -0.23 0.13 -0.05 -0.04 1.67 1.48 1r8yE1 ARG 101 HD2 -0.24 -0.04 -0.03 -0.04 3.22 2.87 1r8yE1 ARG 101 HD3 -0.72 -0.00 -0.05 -0.04 3.22 2.41 1r8yE1 ARG 102 H -0.27 0.39 -0.44 -0.55 8.46 7.58 1r8yE1 ARG 102 HA 0.00 0.09 0.11 -0.75 4.34 3.80 1r8yE1 ARG 102 HB2 -0.16 -0.05 0.09 -0.04 1.90 1.74 1r8yE1 ARG 102 HB3 -0.58 0.45 0.23 -0.04 1.80 1.86 1r8yE1 ARG 102 HG2 -0.30 -0.03 -0.30 -0.04 1.67 1.00 1r8yE1 ARG 102 HG3 -0.20 -0.05 -0.05 -0.04 1.67 1.33 1r8yE1 ARG 102 HD2 -0.52 -0.07 -0.03 -0.04 3.22 2.56 1r8yE1 ARG 102 HD3 -1.01 -0.05 0.01 -0.04 3.22 2.14 1r8yE1 LYS 103 H -0.13 0.09 -0.49 -0.55 8.42 7.33 1r8yE1 LYS 103 HA -0.05 0.17 0.60 -0.75 4.32 4.29 1r8yE1 LYS 103 HB2 -0.10 0.01 0.02 -0.04 1.87 1.75 1r8yE1 LYS 103 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 1r8yE1 LYS 103 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.33 1r8yE1 LYS 103 HG3 -0.15 0.00 -0.22 -0.04 1.46 1.05 1r8yE1 LYS 103 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.51 1r8yE1 LYS 103 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.54 1r8yE1 LYS 103 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 1r8yE1 LYS 103 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1r8yE1 GLU 104 H -0.01 0.52 -0.16 -0.55 8.60 8.40 1r8yE1 GLU 104 HA 0.04 0.15 0.82 -0.75 4.29 4.55 1r8yE1 GLU 104 HB2 0.18 0.05 0.15 -0.04 2.09 2.42 1r8yE1 GLU 104 HB3 0.14 -0.03 0.08 -0.04 1.99 2.14 1r8yE1 GLU 104 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1r8yE1 GLU 104 HG3 -0.06 -0.06 -0.04 -0.04 2.34 2.14 1r8yE1 PRO 105 HA 0.07 0.12 0.20 -0.51 4.44 4.32 1r8yE1 PRO 105 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 1r8yE1 PRO 105 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 1r8yE1 PRO 105 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1r8yE1 PRO 105 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 1r8yE1 PRO 105 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1r8yE1 PRO 105 HD3 0.04 0.20 0.30 -0.04 3.65 4.15 1r8yE1 SER 106 H 0.06 0.14 0.01 -0.55 8.46 8.13 1r8yE1 SER 106 HA 0.01 0.09 0.51 -0.75 4.49 4.34 1r8yE1 SER 106 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1r8yE1 SER 106 HB3 -0.02 -0.04 -0.09 -0.04 3.93 3.75 1r8yE1 PHE 107 H 0.30 0.23 -0.52 -0.55 8.34 7.79 1r8yE1 PHE 107 HA 0.22 0.02 0.46 -0.75 4.62 4.57 1r8yE1 PHE 107 HB2 0.07 0.25 0.09 -0.04 3.15 3.52 1r8yE1 PHE 107 HB3 0.18 0.03 -0.09 -0.04 3.06 3.13 1r8yE1 PHE 107 HD2 0.26 -0.03 -0.05 -0.04 7.28 7.42 1r8yE1 PHE 107 HE2 -0.10 -0.04 -0.07 -0.04 7.38 7.13 1r8yE1 PHE 107 HZ -0.12 -0.01 -0.03 -0.04 7.32 7.11 1r8yE1 ASP 108 H 0.19 0.33 0.03 -0.55 8.40 8.40 1r8yE1 ASP 108 HA 0.15 0.03 0.54 -0.75 4.63 4.58 1r8yE1 ASP 108 HB2 0.09 0.06 0.12 -0.04 2.71 2.94 1r8yE1 ASP 108 HB3 0.08 0.05 0.06 -0.04 2.70 2.86 1r8yE1 ASN 109 H 0.13 0.29 -0.55 -0.55 8.53 7.85 1r8yE1 ASN 109 HA 0.10 0.10 0.62 -0.75 4.76 4.83 1r8yE1 ASN 109 HB2 0.07 0.10 0.06 -0.04 2.88 3.08 1r8yE1 ASN 109 HB3 0.08 -0.08 0.14 -0.04 2.79 2.89 1r8yE1 ASN 109 HD21 0.05 -0.08 -0.08 -0.04 7.03 6.89 1r8yE1 ASN 109 HD22 0.05 0.01 -0.09 -0.04 7.74 7.67 1r8yE1 TRP 110 H 0.30 0.39 -0.42 -0.55 7.97 7.69 1r8yE1 TRP 110 HA -0.02 0.10 0.85 -0.75 4.62 4.80 1r8yE1 TRP 110 HB2 -0.15 0.01 0.13 -0.04 3.23 3.18 1r8yE1 TRP 110 HB3 0.05 0.16 0.18 -0.04 3.23 3.58 1r8yE1 TRP 110 HD1 -0.01 0.34 0.10 -0.04 7.22 7.60 1r8yE1 TRP 110 HE1 0.01 -0.13 -0.16 -0.04 10.20 9.88 1r8yE1 TRP 110 HE3 0.36 0.10 -0.01 -0.04 7.59 8.00 1r8yE1 TRP 110 HZ2 0.06 -0.15 -0.07 -0.04 7.44 7.24 1r8yE1 TRP 110 HZ3 0.29 -0.00 -0.07 -0.04 7.13 7.31 1r8yE1 TRP 110 HH2 0.13 0.00 -0.00 -0.04 7.19 7.28 1r8yE1 VAL 111 H 0.30 0.47 0.31 -0.55 8.24 8.77 1r8yE1 VAL 111 HA -0.07 0.22 1.06 -0.75 4.13 4.58 1r8yE1 VAL 111 HB 0.10 -0.07 0.17 -0.04 2.12 2.28 1r8yE1 VAL 111 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1r8yE1 VAL 111 HG23 0.09 0.06 -0.14 -0.04 0.95 0.92 1r8yE1 ILE 112 H -0.22 0.28 0.17 -0.55 8.25 7.94 1r8yE1 ILE 112 HA -0.19 0.33 1.06 -0.75 4.18 4.63 1r8yE1 ILE 112 HB -0.37 0.02 0.09 -0.04 1.89 1.59 1r8yE1 ILE 112 HG12 -0.86 -0.07 -0.16 -0.04 1.49 0.36 1r8yE1 ILE 112 HG13 -1.42 -0.01 -0.59 -0.04 1.21 -0.86 1r8yE1 ILE 112 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1r8yE1 ILE 112 HD13 -1.66 -0.00 -0.23 -0.04 0.88 -1.06 1r8yE1 GLU 113 H -0.05 0.50 0.39 -0.55 8.60 8.89 1r8yE1 GLU 113 HA -0.04 0.12 0.82 -0.75 4.29 4.43 1r8yE1 GLU 113 HB2 -0.01 -0.02 -0.33 -0.04 2.09 1.70 1r8yE1 GLU 113 HB3 0.01 0.05 -0.10 -0.04 1.99 1.90 1r8yE1 GLU 113 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 1r8yE1 GLU 113 HG3 -0.01 -0.11 0.15 -0.04 2.34 2.33 1r8yE1 GLU 114 H -0.02 0.18 0.18 -0.55 8.60 8.40 1r8yE1 GLU 114 HA -0.03 0.18 0.91 -0.75 4.29 4.60 1r8yE1 GLU 114 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 1r8yE1 GLU 114 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1r8yE1 GLU 114 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 1r8yE1 GLU 114 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1r8yE1 ALA 115 H -0.05 0.67 0.17 -0.55 8.40 8.65 1r8yE1 ALA 115 HA -0.01 0.08 0.43 -0.75 4.34 4.09 1r8yE1 ALA 115 HB3 0.02 0.05 -0.23 -0.04 1.41 1.21 1r8yE1 ASN 116 H -0.00 0.24 0.02 -0.55 8.53 8.25 1r8yE1 ASN 116 HA -0.17 0.16 0.88 -0.75 4.76 4.87 1r8yE1 ASN 116 HB2 -0.03 0.09 -0.01 -0.04 2.88 2.89 1r8yE1 ASN 116 HB3 0.02 -0.07 0.01 -0.04 2.79 2.70 1r8yE1 ASN 116 HD21 -0.05 0.03 0.02 -0.04 7.03 7.00 1r8yE1 ASN 116 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.69 1r8yE1 TRP 117 H -0.14 0.19 0.17 -0.55 7.97 7.65 1r8yE1 TRP 117 HA 0.06 0.13 0.33 -0.75 4.62 4.39 1r8yE1 TRP 117 HB2 0.06 -0.04 0.17 -0.04 3.23 3.38 1r8yE1 TRP 117 HB3 0.11 0.04 0.08 -0.04 3.23 3.42 1r8yE1 TRP 117 HD1 0.08 0.02 -0.03 -0.04 7.22 7.24 1r8yE1 TRP 117 HE1 0.10 0.11 -0.03 -0.04 10.20 10.34 1r8yE1 TRP 117 HE3 -0.01 -0.01 0.07 -0.04 7.59 7.60 1r8yE1 TRP 117 HZ2 0.15 -0.05 -0.09 -0.04 7.44 7.40 1r8yE1 TRP 117 HZ3 -0.05 0.03 0.09 -0.04 7.13 7.15 1r8yE1 TRP 117 HH2 0.10 0.16 -0.24 -0.04 7.19 7.17 1r8yE1 LEU 118 H 0.19 0.04 -0.19 -0.55 8.37 7.87 1r8yE1 LEU 118 HA 0.14 0.15 0.36 -0.75 4.35 4.24 1r8yE1 LEU 118 HB2 0.08 -0.00 -0.01 -0.04 1.64 1.66 1r8yE1 LEU 118 HB3 0.07 0.06 0.09 -0.04 1.64 1.82 1r8yE1 LEU 118 HG 0.17 -0.11 0.06 -0.04 1.64 1.72 1r8yE1 LEU 118 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1r8yE1 LEU 118 HD23 0.12 0.01 0.01 -0.04 0.89 0.99 1r8yE1 THR 119 H 0.10 0.35 -0.48 -0.55 8.28 7.71 1r8yE1 THR 119 HA 0.06 0.23 0.83 -0.75 4.39 4.75 1r8yE1 THR 119 HB 0.04 0.01 0.16 -0.04 4.32 4.48 1r8yE1 THR 119 HG23 0.03 -0.00 -0.20 -0.04 1.22 1.01 1r8yE1 LEU 120 H 0.13 0.37 -0.08 -0.55 8.37 8.25 1r8yE1 LEU 120 HA 0.10 -0.05 0.25 -0.75 4.35 3.89 1r8yE1 LEU 120 HB2 0.22 0.02 0.08 -0.04 1.64 1.92 1r8yE1 LEU 120 HB3 0.12 0.07 -0.05 -0.04 1.64 1.75 1r8yE1 LEU 120 HG 0.13 0.08 -0.14 -0.04 1.64 1.67 1r8yE1 LEU 120 HD13 0.16 -0.04 -0.19 -0.04 0.93 0.81 1r8yE1 LEU 120 HD23 0.22 0.03 -0.28 -0.04 0.89 0.82 1r8yE1 ASP 121 H 0.07 0.07 -0.34 -0.55 8.40 7.65 1r8yE1 ASP 121 HA 0.06 0.17 0.26 -0.75 4.63 4.37 1r8yE1 ASP 121 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 1r8yE1 ASP 121 HB3 0.04 0.02 0.05 -0.04 2.70 2.76 1r8yE1 LYS 122 H 0.05 0.36 -0.26 -0.55 8.42 8.01 1r8yE1 LYS 122 HA 0.03 0.20 0.85 -0.75 4.32 4.65 1r8yE1 ASP 123 H 0.05 0.22 -0.03 -0.55 8.40 8.10 1r8yE1 ASP 123 HA 0.03 0.04 0.25 -0.75 4.63 4.19 1r8yE1 ASP 123 HB2 0.06 -0.02 0.01 -0.04 2.71 2.71 1r8yE1 ASP 123 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1r8yE1 VAL 124 H 0.07 0.57 -0.11 -0.55 8.24 8.22 1r8yE1 VAL 124 HA 0.09 0.13 0.83 -0.75 4.13 4.43 1r8yE1 VAL 124 HB 0.13 0.07 -0.02 -0.04 2.12 2.27 1r8yE1 VAL 124 HG13 0.24 -0.01 -0.34 -0.04 0.97 0.82 1r8yE1 VAL 124 HG23 0.08 -0.04 -0.24 -0.04 0.95 0.71 1r8yE1 LEU 125 H 0.08 0.16 -0.04 -0.55 8.37 8.02 1r8yE1 LEU 125 HA 0.05 0.11 0.69 -0.75 4.35 4.45 1r8yE1 LEU 125 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1r8yE1 LEU 125 HB3 0.04 0.04 0.06 -0.04 1.64 1.73 1r8yE1 LEU 125 HG 0.03 0.00 0.03 -0.04 1.64 1.67 1r8yE1 LEU 125 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 1r8yE1 LEU 125 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 1r8yE1 SER 126 H 0.06 0.30 0.06 -0.55 8.46 8.33 1r8yE1 SER 126 HA 0.12 0.03 0.21 -0.75 4.49 4.10 1r8yE1 GLY 127 H -0.01 -0.00 -0.13 -0.55 8.43 7.75 1r8yE1 GLY 127 HA2 -0.03 -0.00 0.24 -0.51 4.01 3.71 1r8yE1 GLY 127 HA3 -0.08 0.08 0.50 -0.51 4.01 4.01 1r8yE1 ASP 128 H -0.06 0.10 0.17 -0.55 8.40 8.06 1r8yE1 ASP 128 HA -0.02 0.06 0.51 -0.75 4.63 4.43 1r8yE1 GLY 129 H -0.13 0.28 -0.34 -0.55 8.43 7.69 1r8yE1 GLY 129 HA2 0.02 0.12 0.09 -0.51 4.01 3.72 1r8yE1 GLY 129 HA3 0.02 0.13 0.57 -0.51 4.01 4.23 1r8yE1 PHE 130 H 0.26 0.60 0.33 -0.55 8.34 8.98 1r8yE1 PHE 130 HA 0.05 0.14 0.94 -0.75 4.62 4.99 1r8yE1 PHE 130 HB2 0.05 0.04 0.03 -0.04 3.15 3.23 1r8yE1 PHE 130 HB3 0.05 0.07 0.09 -0.04 3.06 3.22 1r8yE1 PHE 130 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 1r8yE1 PHE 130 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 1r8yE1 PHE 130 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.22 1r8yE1 ASP 131 H 0.21 0.25 0.34 -0.55 8.40 8.65 1r8yE1 ASP 131 HA 0.10 0.14 0.53 -0.75 4.63 4.65 1r8yE1 ASP 131 HB2 0.15 0.01 0.21 -0.04 2.71 3.04 1r8yE1 ASP 131 HB3 0.11 0.08 0.14 -0.04 2.70 3.00 1r8yE1 ALA 132 H 0.15 0.42 0.13 -0.55 8.40 8.56 1r8yE1 ALA 132 HA 0.05 0.27 0.72 -0.75 4.34 4.62 1r8yE1 ALA 132 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 1r8yE1 VAL 133 H 0.04 0.47 0.19 -0.55 8.24 8.39 1r8yE1 VAL 133 HA -0.04 0.16 1.06 -0.75 4.13 4.56 1r8yE1 VAL 133 HB 0.08 0.12 0.06 -0.04 2.12 2.33 1r8yE1 VAL 133 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.86 1r8yE1 VAL 133 HG23 0.02 0.00 -0.18 -0.04 0.95 0.74 1r8yE1 ILE 134 H -0.00 0.68 0.41 -0.55 8.25 8.79 1r8yE1 ILE 134 HA 0.07 0.31 0.96 -0.75 4.18 4.77 1r8yE1 ILE 134 HB 0.08 -0.08 0.03 -0.04 1.89 1.88 1r8yE1 ILE 134 HG12 -0.01 0.12 -0.06 -0.04 1.49 1.50 1r8yE1 ILE 134 HG13 0.05 -0.17 -0.15 -0.04 1.21 0.90 1r8yE1 ILE 134 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 1r8yE1 ILE 134 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.69 1r8yE1 CYS 135 H 0.10 0.58 0.19 -0.55 8.50 8.83 1r8yE1 CYS 135 HA 0.15 -0.05 0.59 -0.75 4.58 4.52 1r8yE1 CYS 135 HB2 0.11 0.12 -0.13 -0.04 2.97 3.03 1r8yE1 CYS 135 HB3 0.06 0.05 0.18 -0.04 2.97 3.22 1r8yE1 LEU 136 H 0.07 0.17 0.06 -0.55 8.37 8.12 1r8yE1 LEU 136 HA 0.03 0.15 1.02 -0.75 4.35 4.79 1r8yE1 LEU 136 HB2 -0.15 0.05 -0.03 -0.04 1.64 1.48 1r8yE1 LEU 136 HB3 -0.47 -0.12 0.10 -0.04 1.64 1.12 1r8yE1 LEU 136 HG 0.13 -0.07 -0.19 -0.04 1.64 1.46 1r8yE1 LEU 136 HD13 0.30 0.03 -0.09 -0.04 0.93 1.13 1r8yE1 LEU 136 HD23 0.24 0.03 -0.21 -0.04 0.89 0.90 1r8yE1 GLY 137 H -0.44 0.17 0.10 -0.55 8.43 7.71 1r8yE1 GLY 137 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1r8yE1 GLY 137 HA3 -0.08 0.14 0.45 -0.51 4.01 4.01 1r8yE1 ASN 138 H 0.17 0.04 -0.22 -0.55 8.53 7.97 1r8yE1 ASN 138 HA 0.17 0.10 0.22 -0.75 4.76 4.50 1r8yE1 ASN 138 HB2 0.19 -0.05 -0.12 -0.04 2.88 2.86 1r8yE1 ASN 138 HB3 0.20 0.19 -0.15 -0.04 2.79 2.99 1r8yE1 ASN 138 HD21 0.27 0.06 0.03 -0.04 7.03 7.36 1r8yE1 ASN 138 HD22 0.00 0.09 -0.01 -0.04 7.74 7.79 1r8yE1 SER 139 H 0.13 0.18 -0.45 -0.55 8.46 7.77 1r8yE1 SER 139 HA -0.53 0.15 0.36 -0.75 4.49 3.72 1r8yE1 SER 139 HB2 0.26 -0.02 0.01 -0.04 3.95 4.17 1r8yE1 SER 139 HB3 0.35 -0.04 0.07 -0.04 3.93 4.27 1r8yE1 PHE 140 H 0.23 0.13 -0.16 -0.55 8.34 7.99 1r8yE1 PHE 140 HA -0.10 0.11 0.54 -0.75 4.62 4.41 1r8yE1 PHE 140 HB2 -0.19 0.02 0.09 -0.04 3.15 3.02 1r8yE1 PHE 140 HB3 -0.08 0.04 0.05 -0.04 3.06 3.03 1r8yE1 PHE 140 HD2 -0.73 -0.00 -0.09 -0.04 7.28 6.42 1r8yE1 PHE 140 HE2 -0.49 -0.02 -0.06 -0.04 7.38 6.78 1r8yE1 PHE 140 HZ -0.20 0.04 0.06 -0.04 7.32 7.18 1r8yE1 ALA 141 H 0.22 0.14 -0.25 -0.55 8.40 7.97 1r8yE1 ALA 141 HA 0.32 0.14 0.55 -0.75 4.34 4.59 1r8yE1 ALA 141 HB3 0.42 0.04 0.16 -0.04 1.41 1.98 1r8yE1 HIS 142 H 0.11 0.31 -0.50 -0.55 8.41 7.78 1r8yE1 HIS 142 HA 0.07 0.16 0.65 -0.75 4.63 4.76 1r8yE1 HIS 142 HB2 0.25 0.10 0.13 -0.04 3.26 3.71 1r8yE1 HIS 142 HB3 0.09 -0.07 0.11 -0.04 3.20 3.28 1r8yE1 HIS 142 HD2 0.23 0.04 -0.07 -0.04 6.97 7.13 1r8yE1 HIS 142 HE1 0.26 -0.04 0.03 -0.04 7.75 7.96 1r8yE1 LEU 143 H 0.08 0.46 -0.25 -0.55 8.37 8.12 1r8yE1 LEU 143 HA 0.15 0.07 0.46 -0.75 4.35 4.27 1r8yE1 LEU 143 HB2 0.32 -0.08 0.13 -0.04 1.64 1.97 1r8yE1 LEU 143 HB3 -0.38 0.08 0.22 -0.04 1.64 1.52 1r8yE1 LEU 143 HG 0.13 0.12 -0.22 -0.04 1.64 1.63 1r8yE1 LEU 143 HD13 0.18 -0.02 0.03 -0.04 0.93 1.08 1r8yE1 LEU 143 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.90 1r8yE1 PRO 144 HA 0.15 0.12 0.15 -0.51 4.44 4.34 1r8yE1 PRO 144 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 1r8yE1 PRO 144 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 1r8yE1 PRO 144 HG2 0.03 -0.07 0.05 -0.04 2.03 1.99 1r8yE1 PRO 144 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1r8yE1 PRO 144 HD2 0.08 -0.02 0.20 -0.04 3.68 3.89 1r8yE1 PRO 144 HD3 0.08 0.38 0.41 -0.04 3.65 4.48 1r8yE1 ASP 145 H 0.05 0.26 0.07 -0.55 8.40 8.23 1r8yE1 ASP 145 HA -0.31 0.05 0.72 -0.75 4.63 4.33 1r8yE1 ASP 145 HB2 -0.21 0.05 0.08 -0.04 2.71 2.59 1r8yE1 ASP 145 HB3 0.22 0.10 0.22 -0.04 2.70 3.19 1r8yE1 CYS 146 H -0.03 0.29 -0.14 -0.55 8.50 8.08 1r8yE1 CYS 146 HA 0.06 0.12 0.16 -0.75 4.58 4.17 1r8yE1 CYS 146 HB2 0.01 -0.01 0.07 -0.04 2.97 3.01 1r8yE1 CYS 146 HB3 0.01 0.04 -0.01 -0.04 2.97 2.98 1r8yE1 LYS 147 H -0.03 -0.02 -0.13 -0.55 8.42 7.69 1r8yE1 LYS 147 HA -0.00 0.17 0.44 -0.75 4.32 4.17 1r8yE1 LYS 147 HB2 -0.03 -0.10 0.09 -0.04 1.87 1.79 1r8yE1 LYS 147 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 1r8yE1 LYS 147 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 1r8yE1 LYS 147 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1r8yE1 LYS 147 HD2 -0.00 0.04 0.10 -0.04 1.69 1.79 1r8yE1 LYS 147 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.58 1r8yE1 LYS 147 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1r8yE1 LYS 147 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1r8yE1 GLY 148 H 0.01 0.13 -0.29 -0.55 8.43 7.73 1r8yE1 GLY 148 HA2 0.02 0.08 0.31 -0.51 4.01 3.91 1r8yE1 GLY 148 HA3 -0.01 0.18 0.78 -0.51 4.01 4.45 1r8yE1 ASP 149 H -0.02 0.19 -0.13 -0.55 8.40 7.90 1r8yE1 ASP 149 HA -0.01 0.18 0.68 -0.75 4.63 4.73 1r8yE1 ASP 149 HB2 -0.02 -0.00 0.04 -0.04 2.71 2.69 1r8yE1 ASP 149 HB3 -0.01 0.12 0.10 -0.04 2.70 2.87 1r8yE1 GLN 150 H -0.02 0.23 0.06 -0.55 8.47 8.19 1r8yE1 GLN 150 HA -0.29 0.16 0.44 -0.75 4.36 3.91 1r8yE1 GLN 150 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 1r8yE1 GLN 150 HB3 -0.02 -0.07 0.22 -0.04 2.02 2.10 1r8yE1 GLN 150 HG2 -0.26 0.02 -0.01 -0.04 2.40 2.11 1r8yE1 GLN 150 HG3 0.02 0.06 -0.04 -0.04 2.39 2.39 1r8yE1 GLN 150 HE21 0.19 0.01 0.03 -0.04 6.97 7.16 1r8yE1 GLN 150 HE22 0.13 0.02 0.03 -0.04 7.69 7.83 1r8yE1 SER 151 H -0.07 0.29 -1.07 -0.55 8.46 7.07 1r8yE1 SER 151 HA -0.02 0.08 0.15 -0.75 4.49 3.95 1r8yE1 SER 151 HB2 -0.01 0.08 0.02 -0.04 3.95 3.99 1r8yE1 SER 151 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 1r8yE1 GLU 152 H -0.11 0.12 -0.22 -0.55 8.60 7.84 1r8yE1 GLU 152 HA 0.02 0.13 0.50 -0.75 4.29 4.20 1r8yE1 GLU 152 HB2 -0.06 0.06 0.08 -0.04 2.09 2.13 1r8yE1 GLU 152 HB3 0.05 0.02 0.05 -0.04 1.99 2.08 1r8yE1 GLU 152 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1r8yE1 GLU 152 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.21 1r8yE1 HIS 153 H -0.10 0.19 -0.16 -0.55 8.41 7.80 1r8yE1 HIS 153 HA 0.08 0.06 0.51 -0.75 4.63 4.52 1r8yE1 HIS 153 HB2 0.00 0.18 0.21 -0.04 3.26 3.61 1r8yE1 HIS 153 HB3 0.15 -0.01 0.02 -0.04 3.20 3.32 1r8yE1 HIS 153 HD2 -0.15 -0.08 -0.14 -0.04 6.97 6.56 1r8yE1 HIS 153 HE1 -2.44 -0.01 -0.05 -0.04 7.75 5.21 1r8yE1 ARG 154 H 0.07 0.44 -0.11 -0.55 8.46 8.31 1r8yE1 ARG 154 HA -0.01 0.05 0.25 -0.75 4.34 3.88 1r8yE1 ARG 154 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 1r8yE1 ARG 154 HB3 -0.00 0.07 -0.08 -0.04 1.80 1.74 1r8yE1 ARG 154 HG2 -0.03 0.07 -0.02 -0.04 1.67 1.64 1r8yE1 ARG 154 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.54 1r8yE1 ARG 154 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1r8yE1 ARG 154 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 1r8yE1 LEU 155 H 0.05 0.23 -0.47 -0.55 8.37 7.63 1r8yE1 LEU 155 HA 0.01 0.11 0.60 -0.75 4.35 4.31 1r8yE1 LEU 155 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1r8yE1 LEU 155 HB3 0.05 0.00 0.16 -0.04 1.64 1.81 1r8yE1 LEU 155 HG 0.06 -0.00 -0.17 -0.04 1.64 1.49 1r8yE1 LEU 155 HD13 0.02 -0.00 0.07 -0.04 0.93 0.97 1r8yE1 LEU 155 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 1r8yE1 ALA 156 H 0.11 0.61 0.02 -0.55 8.40 8.59 1r8yE1 ALA 156 HA 0.15 0.06 0.41 -0.75 4.34 4.21 1r8yE1 ALA 156 HB3 0.17 -0.01 0.13 -0.04 1.41 1.66 1r8yE1 LEU 157 H 0.03 0.66 -0.16 -0.55 8.37 8.35 1r8yE1 LEU 157 HA -0.26 -0.03 0.29 -0.75 4.35 3.59 1r8yE1 LEU 157 HB2 -0.16 0.11 -0.03 -0.04 1.64 1.52 1r8yE1 LEU 157 HB3 -0.30 -0.00 -0.06 -0.04 1.64 1.24 1r8yE1 LEU 157 HG -0.16 0.04 -0.02 -0.04 1.64 1.46 1r8yE1 LEU 157 HD13 -0.42 -0.03 -0.26 -0.04 0.93 0.19 1r8yE1 LEU 157 HD23 -0.98 -0.02 -0.08 -0.04 0.89 -0.23 1r8yE1 LYS 158 H -0.07 0.30 -0.32 -0.55 8.42 7.78 1r8yE1 LYS 158 HA -0.16 0.16 0.51 -0.75 4.32 4.07 1r8yE1 LYS 158 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 1r8yE1 LYS 158 HB3 -0.04 0.04 0.31 -0.04 1.79 2.06 1r8yE1 LYS 158 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 1r8yE1 LYS 158 HG3 -0.04 0.00 -0.26 -0.04 1.46 1.12 1r8yE1 LYS 158 HD2 -0.03 0.04 0.00 -0.04 1.69 1.67 1r8yE1 LYS 158 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1r8yE1 LYS 158 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.91 1r8yE1 LYS 158 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1r8yE1 ASN 159 H -0.01 0.55 0.03 -0.55 8.53 8.56 1r8yE1 ASN 159 HA 0.01 -0.00 0.27 -0.75 4.76 4.28 1r8yE1 ASN 159 HB2 0.08 0.21 0.26 -0.04 2.88 3.39 1r8yE1 ASN 159 HB3 0.10 -0.16 0.07 -0.04 2.79 2.76 1r8yE1 ASN 159 HD21 0.05 0.00 -0.04 -0.04 7.03 7.00 1r8yE1 ASN 159 HD22 0.08 0.12 -0.01 -0.04 7.74 7.89 1r8yE1 ILE 160 H -0.05 0.59 -0.15 -0.55 8.25 8.09 1r8yE1 ILE 160 HA 0.02 -0.02 0.49 -0.75 4.18 3.93 1r8yE1 ILE 160 HB -0.18 0.11 0.11 -0.04 1.89 1.88 1r8yE1 ILE 160 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.29 1r8yE1 ILE 160 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.14 1r8yE1 ILE 160 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 1r8yE1 ILE 160 HD13 -0.81 0.00 -0.12 -0.04 0.88 -0.09 1r8yE1 ALA 161 H -0.23 0.68 -0.00 -0.55 8.40 8.29 1r8yE1 ALA 161 HA -0.30 -0.08 0.31 -0.75 4.34 3.51 1r8yE1 ALA 161 HB3 -0.97 0.01 0.05 -0.04 1.41 0.45 1r8yE1 SER 162 H -0.11 0.51 -0.29 -0.55 8.46 8.02 1r8yE1 SER 162 HA -0.04 0.07 0.31 -0.75 4.49 4.08 1r8yE1 SER 162 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 1r8yE1 SER 162 HB3 -0.04 0.01 -0.06 -0.04 3.93 3.79 1r8yE1 MET 163 H 0.02 0.47 -0.57 -0.55 8.47 7.85 1r8yE1 MET 163 HA 0.16 0.01 0.45 -0.75 4.52 4.39 1r8yE1 MET 163 HB2 0.08 0.24 0.10 -0.04 2.15 2.53 1r8yE1 MET 163 HB3 0.20 -0.15 0.02 -0.04 2.03 2.06 1r8yE1 MET 163 HG2 0.08 0.32 0.07 -0.04 2.63 3.06 1r8yE1 MET 163 HG3 0.10 -0.17 -0.03 -0.04 2.56 2.41 1r8yE1 MET 163 HE3 0.09 0.01 -0.27 -0.04 2.10 1.89 1r8yE1 VAL 164 H 0.07 0.53 -0.30 -0.55 8.24 7.99 1r8yE1 VAL 164 HA 0.16 -0.01 0.48 -0.75 4.13 4.01 1r8yE1 VAL 164 HB 0.21 0.08 0.04 -0.04 2.12 2.41 1r8yE1 VAL 164 HG13 0.15 0.06 -0.34 -0.04 0.97 0.80 1r8yE1 VAL 164 HG23 0.17 -0.03 -0.10 -0.04 0.95 0.95 1r8yE1 ARG 165 H 0.12 0.36 0.19 -0.55 8.46 8.58 1r8yE1 ARG 165 HA 0.05 0.25 0.55 -0.75 4.34 4.44 1r8yE1 ARG 165 HB2 0.03 0.04 -0.23 -0.04 1.90 1.70 1r8yE1 ARG 165 HB3 0.07 0.07 -0.23 -0.04 1.80 1.67 1r8yE1 ARG 165 HG2 0.04 0.27 -0.24 -0.04 1.67 1.71 1r8yE1 ARG 165 HG3 0.03 -0.09 -0.09 -0.04 1.67 1.48 1r8yE1 ARG 165 HD2 0.06 -0.04 -0.26 -0.04 3.22 2.95 1r8yE1 ARG 165 HD3 0.04 0.13 -0.19 -0.04 3.22 3.16 1r8yE1 PRO 166 HA 0.06 0.01 0.45 -0.51 4.44 4.44 1r8yE1 PRO 166 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.22 1r8yE1 PRO 166 HB3 0.04 -0.00 -0.01 -0.04 2.02 2.00 1r8yE1 PRO 166 HG2 0.03 -0.00 0.08 -0.04 2.03 2.09 1r8yE1 PRO 166 HG3 0.04 0.07 0.09 -0.04 2.03 2.18 1r8yE1 PRO 166 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1r8yE1 PRO 166 HD3 0.04 0.27 0.23 -0.04 3.65 4.15 1r8yE1 GLY 167 H 0.04 0.14 -0.27 -0.55 8.43 7.78 1r8yE1 GLY 167 HA2 0.02 0.12 0.33 -0.51 4.01 3.96 1r8yE1 GLY 167 HA3 0.03 -0.00 0.46 -0.51 4.01 3.99 1r8yE1 GLY 168 H 0.05 0.13 -0.18 -0.55 8.43 7.89 1r8yE1 GLY 168 HA2 0.03 0.24 0.78 -0.51 4.01 4.55 1r8yE1 GLY 168 HA3 0.06 0.09 0.23 -0.51 4.01 3.88 1r8yE1 LEU 169 H 0.03 0.49 0.27 -0.55 8.37 8.61 1r8yE1 LEU 169 HA -0.04 0.35 1.11 -0.75 4.35 5.01 1r8yE1 LEU 169 HB2 -0.05 0.12 0.22 -0.04 1.64 1.89 1r8yE1 LEU 169 HB3 -0.03 -0.20 -0.06 -0.04 1.64 1.31 1r8yE1 LEU 169 HG -0.15 -0.06 -0.05 -0.04 1.64 1.34 1r8yE1 LEU 169 HD13 -0.35 0.08 -0.05 -0.04 0.93 0.56 1r8yE1 LEU 169 HD23 -0.29 -0.01 -0.09 -0.04 0.89 0.46 1r8yE1 LEU 170 H 0.05 0.42 0.15 -0.55 8.37 8.44 1r8yE1 LEU 170 HA 0.10 0.28 0.84 -0.75 4.35 4.81 1r8yE1 LEU 170 HB2 0.29 0.09 0.01 -0.04 1.64 2.00 1r8yE1 LEU 170 HB3 0.30 -0.11 0.12 -0.04 1.64 1.91 1r8yE1 LEU 170 HG 0.13 -0.08 -0.35 -0.04 1.64 1.30 1r8yE1 LEU 170 HD13 0.06 0.13 -0.09 -0.04 0.93 0.98 1r8yE1 LEU 170 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.84 1r8yE1 VAL 171 H 0.09 0.55 0.17 -0.55 8.24 8.49 1r8yE1 VAL 171 HA 0.17 0.36 1.10 -0.75 4.13 5.01 1r8yE1 VAL 171 HB 0.14 -0.14 0.12 -0.04 2.12 2.19 1r8yE1 VAL 171 HG13 0.40 -0.02 -0.14 -0.04 0.97 1.17 1r8yE1 VAL 171 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1r8yE1 ILE 172 H 0.21 0.81 0.32 -0.55 8.25 9.04 1r8yE1 ILE 172 HA 0.12 0.25 1.00 -0.75 4.18 4.80 1r8yE1 ILE 172 HB 0.07 0.03 -0.19 -0.04 1.89 1.76 1r8yE1 ILE 172 HG12 0.07 0.02 -0.03 -0.04 1.49 1.50 1r8yE1 ILE 172 HG13 0.04 0.08 0.22 -0.04 1.21 1.50 1r8yE1 ILE 172 HG23 0.22 0.01 -0.05 -0.04 0.93 1.07 1r8yE1 ILE 172 HD13 -0.30 -0.02 -0.05 -0.04 0.88 0.47 1r8yE1 ASP 173 H 0.11 0.38 0.39 -0.55 8.40 8.72 1r8yE1 ASP 173 HA 0.09 0.29 1.22 -0.75 4.63 5.47 1r8yE1 ASP 173 HB2 0.06 0.15 0.05 -0.04 2.71 2.93 1r8yE1 ASP 173 HB3 0.12 -0.01 -0.05 -0.04 2.70 2.72 1r8yE1 HIS 174 H -0.27 0.72 0.42 -0.55 8.41 8.74 1r8yE1 HIS 174 HA 0.02 -0.07 0.56 -0.75 4.63 4.38 1r8yE1 HIS 174 HB2 0.07 0.02 0.17 -0.04 3.26 3.48 1r8yE1 HIS 174 HB3 -0.34 0.06 -0.01 -0.04 3.20 2.86 1r8yE1 HIS 174 HD2 -0.99 0.01 -0.19 -0.04 6.97 5.76 1r8yE1 HIS 174 HE1 0.18 -0.15 -0.14 -0.04 7.75 7.60 1r8yE1 ARG 175 H -0.07 0.10 0.16 -0.55 8.46 8.10 1r8yE1 ARG 175 HA -0.74 0.13 0.71 -0.75 4.34 3.69 1r8yE1 ARG 175 HB2 -0.54 -0.05 0.12 -0.04 1.90 1.39 1r8yE1 ARG 175 HB3 -1.17 0.00 -0.03 -0.04 1.80 0.56 1r8yE1 ARG 175 HG2 -0.65 0.04 -0.03 -0.04 1.67 0.98 1r8yE1 ARG 175 HG3 -0.92 0.19 0.18 -0.04 1.67 1.09 1r8yE1 ARG 175 HD2 -0.64 -0.08 -0.05 -0.04 3.22 2.41 1r8yE1 ARG 175 HD3 -0.44 -0.01 -0.05 -0.04 3.22 2.68 1r8yE1 ASN 176 H -0.50 0.69 0.21 -0.55 8.53 8.38 1r8yE1 ASN 176 HA 0.09 0.05 0.55 -0.75 4.76 4.69 1r8yE1 ASN 176 HB2 -0.59 0.08 -0.22 -0.04 2.88 2.11 1r8yE1 ASN 176 HB3 -0.29 0.09 0.21 -0.04 2.79 2.77 1r8yE1 ASN 176 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 1r8yE1 ASN 176 HD22 -0.43 0.57 -0.02 -0.04 7.74 7.83 1r8yE1 TYR 177 H 0.24 0.49 0.19 -0.55 8.29 8.66 1r8yE1 TYR 177 HA 0.02 0.07 0.24 -0.75 4.56 4.14 1r8yE1 TYR 177 HB2 0.08 0.36 -0.17 -0.04 3.06 3.29 1r8yE1 TYR 177 HB3 0.01 -0.00 -0.18 -0.04 2.98 2.77 1r8yE1 TYR 177 HD2 0.05 0.10 -0.03 -0.04 7.15 7.22 1r8yE1 TYR 177 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.77 1r8yE1 ASP 178 H 0.23 0.05 -0.27 -0.55 8.40 7.87 1r8yE1 ASP 178 HA 0.12 0.10 0.39 -0.75 4.63 4.48 1r8yE1 ASP 178 HB2 0.22 0.05 0.04 -0.04 2.71 2.98 1r8yE1 ASP 178 HB3 0.13 0.10 0.05 -0.04 2.70 2.93 1r8yE1 TYR 179 H 0.19 0.07 -0.31 -0.55 8.29 7.69 1r8yE1 TYR 179 HA -0.00 0.11 0.42 -0.75 4.56 4.33 1r8yE1 TYR 179 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 1r8yE1 TYR 179 HB3 -0.10 0.14 0.12 -0.04 2.98 3.10 1r8yE1 TYR 179 HD2 -0.07 -0.00 -0.08 -0.04 7.15 6.96 1r8yE1 TYR 179 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1r8yE1 ILE 180 H 0.09 0.38 -0.05 -0.55 8.25 8.12 1r8yE1 ILE 180 HA -0.03 0.23 0.37 -0.75 4.18 4.00 1r8yE1 ILE 180 HB 0.15 -0.08 0.05 -0.04 1.89 1.97 1r8yE1 ILE 180 HG12 -0.01 0.09 0.05 -0.04 1.49 1.57 1r8yE1 ILE 180 HG13 0.00 0.04 0.06 -0.04 1.21 1.27 1r8yE1 ILE 180 HG23 0.08 -0.00 -0.39 -0.04 0.93 0.57 1r8yE1 ILE 180 HD13 -0.27 -0.03 -0.17 -0.04 0.88 0.37 1r8yE1 LEU 181 H 0.05 0.65 -0.18 -0.55 8.37 8.35 1r8yE1 LEU 181 HA -0.02 0.02 0.28 -0.75 4.35 3.88 1r8yE1 LEU 181 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1r8yE1 LEU 181 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.58 1r8yE1 LEU 181 HG 0.06 0.14 0.04 -0.04 1.64 1.84 1r8yE1 LEU 181 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1r8yE1 LEU 181 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1r8yE1 SER 182 H -0.07 0.36 -0.23 -0.55 8.46 7.97 1r8yE1 SER 182 HA -0.06 0.04 0.40 -0.75 4.49 4.12 1r8yE1 SER 182 HB2 -0.06 -0.06 0.10 -0.04 3.95 3.90 1r8yE1 SER 182 HB3 -0.04 0.06 0.15 -0.04 3.93 4.06 1r8yE1 THR 183 H -0.27 0.46 -0.20 -0.55 8.28 7.72 1r8yE1 THR 183 HA -0.19 0.09 0.79 -0.75 4.39 4.33 1r8yE1 THR 183 HB -0.32 0.08 0.18 -0.04 4.32 4.22 1r8yE1 THR 183 HG23 -0.12 -0.03 -0.05 -0.04 1.22 0.98 1r8yE1 GLY 184 H -0.11 0.97 0.15 -0.55 8.43 8.90 1r8yE1 GLY 184 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.69 1r8yE1 GLY 184 HA3 -0.06 0.08 0.59 -0.51 4.01 4.12 1r8yE1 CYS 185 H -0.08 0.17 -0.18 -0.55 8.50 7.86 1r8yE1 CYS 185 HA -0.04 0.11 0.78 -0.75 4.58 4.68 1r8yE1 CYS 185 HB2 -0.04 -0.00 -0.05 -0.04 2.97 2.84 1r8yE1 CYS 185 HB3 -0.02 -0.01 -0.13 -0.04 2.97 2.76 1r8yE1 ALA 186 H -0.04 0.16 -0.02 -0.55 8.40 7.96 1r8yE1 ALA 186 HA -0.02 0.19 0.83 -0.75 4.34 4.59 1r8yE1 ALA 186 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1r8yE1 PRO 187 HA -0.00 0.12 0.18 -0.51 4.44 4.22 1r8yE1 PRO 187 HB2 -0.03 -0.02 -0.09 -0.04 2.28 2.11 1r8yE1 PRO 187 HB3 -0.00 0.08 0.00 -0.04 2.02 2.06 1r8yE1 PRO 187 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 1r8yE1 PRO 187 HG3 0.07 0.08 -0.04 -0.04 2.03 2.10 1r8yE1 PRO 187 HD2 -0.05 0.02 0.10 -0.04 3.68 3.70 1r8yE1 PRO 187 HD3 0.03 0.27 0.17 -0.04 3.65 4.08 1r8yE1 PRO 188 HA 0.09 -0.01 0.56 -0.51 4.44 4.57 1r8yE1 PRO 188 HB2 0.08 0.06 -0.02 -0.04 2.28 2.36 1r8yE1 PRO 188 HB3 0.06 -0.03 0.03 -0.04 2.02 2.03 1r8yE1 PRO 188 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1r8yE1 PRO 188 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1r8yE1 PRO 188 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1r8yE1 PRO 188 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1r8yE1 GLY 189 H 0.14 0.06 0.18 -0.55 8.43 8.26 1r8yE1 GLY 189 HA2 0.10 -0.07 0.42 -0.51 4.01 3.96 1r8yE1 GLY 189 HA3 0.07 0.16 0.34 -0.51 4.01 4.07 1r8yE1 LYS 190 H 0.09 -0.07 0.10 -0.55 8.42 7.99 1r8yE1 LYS 190 HA 0.01 0.27 0.71 -0.75 4.32 4.56 1r8yE1 LYS 190 HB2 0.02 0.02 -0.09 -0.04 1.87 1.78 1r8yE1 LYS 190 HB3 0.01 -0.10 -0.02 -0.04 1.79 1.64 1r8yE1 LYS 190 HG2 -0.03 0.06 -0.31 -0.04 1.46 1.14 1r8yE1 LYS 190 HG3 -0.07 -0.05 -0.08 -0.04 1.46 1.23 1r8yE1 LYS 190 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1r8yE1 LYS 190 HD3 0.01 0.27 -0.54 -0.04 1.68 1.38 1r8yE1 LYS 190 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1r8yE1 LYS 190 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.76 1r8yE1 ASN 191 H 0.11 -0.12 0.09 -0.55 8.53 8.07 1r8yE1 ASN 191 HA 0.11 -0.08 0.32 -0.75 4.76 4.36 1r8yE1 ASN 191 HB2 0.16 -0.01 0.20 -0.04 2.88 3.18 1r8yE1 ASN 191 HB3 0.09 0.27 0.23 -0.04 2.79 3.34 1r8yE1 ASN 191 HD21 0.20 -0.00 0.03 -0.04 7.03 7.22 1r8yE1 ASN 191 HD22 0.17 0.06 0.06 -0.04 7.74 7.98 1r8yE1 ILE 192 H -0.62 0.05 0.17 -0.55 8.25 7.31 1r8yE1 ILE 192 HA -0.24 0.21 0.58 -0.75 4.18 3.99 1r8yE1 ILE 192 HB -0.70 0.03 0.17 -0.04 1.89 1.36 1r8yE1 ILE 192 HG12 -1.60 -0.06 0.03 -0.04 1.49 -0.17 1r8yE1 ILE 192 HG13 -1.97 -0.07 -0.15 -0.04 1.21 -1.03 1r8yE1 ILE 192 HG23 -0.27 0.04 0.08 -0.04 0.93 0.74 1r8yE1 ILE 192 HD13 -1.42 -0.00 0.02 -0.04 0.88 -0.57 1r8yE1 TYR 193 H -0.22 -0.06 -0.25 -0.55 8.29 7.20 1r8yE1 TYR 193 HA -0.31 0.21 0.97 -0.75 4.56 4.68 1r8yE1 TYR 193 HB2 -0.14 -0.00 0.03 -0.04 3.06 2.91 1r8yE1 TYR 193 HB3 -0.69 0.05 -0.02 -0.04 2.98 2.28 1r8yE1 TYR 193 HD2 -1.47 0.04 -0.01 -0.04 7.15 5.66 1r8yE1 TYR 193 HE2 -0.49 0.03 -0.05 -0.04 6.85 6.29 1r8yE1 TYR 194 H 0.12 0.03 -0.07 -0.55 8.29 7.82 1r8yE1 TYR 194 HA 0.08 0.14 0.81 -0.75 4.56 4.83 1r8yE1 TYR 194 HB2 0.03 -0.06 0.03 -0.04 3.06 3.02 1r8yE1 TYR 194 HB3 0.02 0.15 -0.06 -0.04 2.98 3.05 1r8yE1 TYR 194 HD2 0.06 -0.05 -0.23 -0.04 7.15 6.89 1r8yE1 TYR 194 HE2 0.08 0.02 -0.12 -0.04 6.85 6.79 1r8yE1 LYS 195 H 0.08 0.39 0.11 -0.55 8.42 8.45 1r8yE1 LYS 195 HA 0.05 0.08 0.52 -0.75 4.32 4.22 1r8yE1 SER 196 H 0.07 0.08 0.22 -0.55 8.46 8.28 1r8yE1 SER 196 HA 0.04 0.08 0.51 -0.75 4.49 4.37 1r8yE1 SER 196 HB2 0.07 0.06 0.23 -0.04 3.95 4.27 1r8yE1 SER 196 HB3 0.09 0.05 0.14 -0.04 3.93 4.17 1r8yE1 ASP 197 H 0.02 0.14 0.22 -0.55 8.40 8.24 1r8yE1 ASP 197 HA 0.03 0.18 0.63 -0.75 4.63 4.72 1r8yE1 ASP 197 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1r8yE1 ASP 197 HB3 0.02 0.01 0.11 -0.04 2.70 2.79 1r8yE1 LEU 198 H 0.05 -0.03 -0.26 -0.55 8.37 7.58 1r8yE1 LEU 198 HA 0.05 0.15 0.61 -0.75 4.35 4.41 1r8yE1 LEU 198 HB2 0.06 -0.10 0.07 -0.04 1.64 1.63 1r8yE1 LEU 198 HB3 0.11 -0.03 -0.24 -0.04 1.64 1.44 1r8yE1 LEU 198 HG 0.09 0.05 -0.10 -0.04 1.64 1.63 1r8yE1 LEU 198 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1r8yE1 LEU 198 HD23 0.04 -0.04 -0.20 -0.04 0.89 0.66 1r8yE1 THR 199 H 0.07 0.24 0.15 -0.55 8.28 8.19 1r8yE1 THR 199 HA 0.08 0.11 0.74 -0.75 4.39 4.58 1r8yE1 THR 199 HB 0.09 -0.00 0.25 -0.04 4.32 4.62 1r8yE1 THR 199 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 1r8yE1 LYS 200 H 0.12 0.21 0.11 -0.55 8.42 8.30 1r8yE1 LYS 200 HA 0.15 0.26 0.98 -0.75 4.32 4.96 1r8yE1 LYS 200 HB2 0.22 -0.03 -0.12 -0.04 1.87 1.90 1r8yE1 LYS 200 HB3 0.21 -0.02 -0.07 -0.04 1.79 1.87 1r8yE1 LYS 200 HG2 0.18 0.00 -0.38 -0.04 1.46 1.23 1r8yE1 LYS 200 HG3 0.18 0.04 -0.04 -0.04 1.46 1.60 1r8yE1 LYS 200 HD2 0.36 -0.02 -0.09 -0.04 1.69 1.89 1r8yE1 LYS 200 HD3 0.33 0.01 -0.10 -0.04 1.68 1.89 1r8yE1 LYS 200 HE2 0.32 0.03 0.01 -0.04 2.99 3.30 1r8yE1 LYS 200 HE3 0.21 0.07 0.02 -0.04 2.99 3.25 1r8yE1 ASP 201 H 0.10 0.29 0.23 -0.55 8.40 8.48 1r8yE1 ASP 201 HA 0.03 0.19 1.00 -0.75 4.63 5.09 1r8yE1 ASP 201 HB2 0.03 0.05 -0.12 -0.04 2.71 2.62 1r8yE1 ASP 201 HB3 -0.01 -0.05 0.15 -0.04 2.70 2.76 1r8yE1 ILE 202 H -0.03 0.23 0.17 -0.55 8.25 8.07 1r8yE1 ILE 202 HA -0.16 0.32 1.10 -0.75 4.18 4.69 1r8yE1 ILE 202 HB -0.06 0.03 0.05 -0.04 1.89 1.86 1r8yE1 ILE 202 HG12 -0.40 0.01 -0.23 -0.04 1.49 0.83 1r8yE1 ILE 202 HG13 0.04 -0.11 -0.46 -0.04 1.21 0.63 1r8yE1 ILE 202 HG23 -0.22 -0.00 -0.30 -0.04 0.93 0.37 1r8yE1 ILE 202 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1r8yE1 THR 203 H -0.16 0.47 0.28 -0.55 8.28 8.31 1r8yE1 THR 203 HA -0.08 0.16 0.97 -0.75 4.39 4.69 1r8yE1 THR 203 HB -0.10 0.02 0.24 -0.04 4.32 4.44 1r8yE1 THR 203 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 1r8yE1 THR 204 H -0.06 0.23 0.18 -0.55 8.28 8.08 1r8yE1 THR 204 HA -0.07 0.08 0.57 -0.75 4.39 4.21 1r8yE1 THR 204 HB -0.04 0.26 0.27 -0.04 4.32 4.76 1r8yE1 THR 204 HG23 -0.02 -0.02 -0.36 -0.04 1.22 0.78 1r8yE1 SER 205 H -0.04 0.63 0.31 -0.55 8.46 8.82 1r8yE1 SER 205 HA -0.03 0.21 1.01 -0.75 4.49 4.92 1r8yE1 SER 205 HB2 -0.03 -0.10 0.03 -0.04 3.95 3.82 1r8yE1 SER 205 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1r8yE1 VAL 206 H -0.03 0.26 0.15 -0.55 8.24 8.07 1r8yE1 VAL 206 HA -0.03 0.22 0.97 -0.75 4.13 4.53 1r8yE1 VAL 206 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1r8yE1 VAL 206 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 1r8yE1 VAL 206 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1r8yE1 LEU 207 H -0.03 0.69 0.37 -0.55 8.37 8.85 1r8yE1 LEU 207 HA -0.01 0.17 0.89 -0.75 4.35 4.65 1r8yE1 LEU 207 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 1r8yE1 LEU 207 HB3 0.02 -0.10 0.18 -0.04 1.64 1.70 1r8yE1 LEU 207 HG 0.05 -0.04 -0.25 -0.04 1.64 1.36 1r8yE1 LEU 207 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1r8yE1 LEU 207 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1r8yE1 THR 208 H -0.01 0.27 0.03 -0.55 8.28 8.03 1r8yE1 THR 208 HA -0.00 0.20 0.82 -0.75 4.39 4.65 1r8yE1 THR 208 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1r8yE1 THR 208 HG23 -0.02 -0.03 -0.54 -0.04 1.22 0.60 1r8yE1 VAL 209 H -0.01 0.45 0.03 -0.55 8.24 8.16 1r8yE1 VAL 209 HA -0.04 0.12 0.87 -0.75 4.13 4.32 1r8yE1 VAL 209 HB -0.19 0.08 0.08 -0.04 2.12 2.05 1r8yE1 VAL 209 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.74 1r8yE1 VAL 209 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.70 1r8yE1 ASN 210 H -0.04 0.17 0.14 -0.55 8.53 8.26 1r8yE1 ASN 210 HA -0.02 0.04 0.33 -0.75 4.76 4.36 1r8yE1 ASN 210 HB2 -0.04 0.04 -0.15 -0.04 2.88 2.70 1r8yE1 ASN 210 HB3 -0.02 0.04 0.23 -0.04 2.79 2.99 1r8yE1 ASN 210 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 1r8yE1 ASN 210 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 1r8yE1 ASN 211 H -0.02 0.10 -0.42 -0.55 8.53 7.65 1r8yE1 ASN 211 HA -0.01 -0.00 0.15 -0.75 4.76 4.14 1r8yE1 ASN 211 HB2 -0.01 0.02 -0.42 -0.04 2.88 2.43 1r8yE1 ASN 211 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1r8yE1 ASN 211 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1r8yE1 ASN 211 HD22 -0.01 -0.01 0.11 -0.04 7.74 7.79 1r8yE1 LYS 212 H -0.02 0.71 -0.56 -0.55 8.42 8.01 1r8yE1 LYS 212 HA -0.00 0.07 0.82 -0.75 4.32 4.46 1r8yE1 LYS 212 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1r8yE1 LYS 212 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 1r8yE1 LYS 212 HG2 0.06 0.13 -0.09 -0.04 1.46 1.52 1r8yE1 LYS 212 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 1r8yE1 LYS 212 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 1r8yE1 LYS 212 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1r8yE1 LYS 212 HE2 0.06 -0.04 0.02 -0.04 2.99 2.99 1r8yE1 LYS 212 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 1r8yE1 ALA 213 H -0.02 0.13 0.15 -0.55 8.40 8.11 1r8yE1 ALA 213 HA -0.04 0.03 0.48 -0.75 4.34 4.05 1r8yE1 ALA 213 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 1r8yE1 HIS 214 H -0.04 0.41 0.49 -0.55 8.41 8.72 1r8yE1 HIS 214 HA -0.25 0.19 1.08 -0.75 4.63 4.89 1r8yE1 HIS 214 HB2 -0.05 0.13 -0.09 -0.04 3.26 3.21 1r8yE1 HIS 214 HB3 -0.06 -0.04 0.03 -0.04 3.20 3.09 1r8yE1 HIS 214 HD2 -0.01 -0.03 -0.11 -0.04 6.97 6.76 1r8yE1 HIS 214 HE1 0.06 0.17 0.08 -0.04 7.75 8.02 1r8yE1 MET 215 H -0.10 0.26 0.42 -0.55 8.47 8.51 1r8yE1 MET 215 HA -0.24 0.27 0.72 -0.75 4.52 4.52 1r8yE1 MET 215 HB2 -0.11 -0.01 -0.24 -0.04 2.15 1.75 1r8yE1 MET 215 HB3 -0.05 -0.07 -0.02 -0.04 2.03 1.85 1r8yE1 MET 215 HG2 -0.06 -0.01 -0.03 -0.04 2.63 2.49 1r8yE1 MET 215 HG3 -0.12 0.07 0.05 -0.04 2.56 2.52 1r8yE1 MET 215 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.97 1r8yE1 VAL 216 H -0.07 0.69 0.31 -0.55 8.24 8.62 1r8yE1 VAL 216 HA -0.01 0.28 0.89 -0.75 4.13 4.53 1r8yE1 VAL 216 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1r8yE1 VAL 216 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 1r8yE1 VAL 216 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.68 1r8yE1 THR 217 H 0.00 0.85 0.29 -0.55 8.28 8.88 1r8yE1 THR 217 HA 0.05 0.15 1.09 -0.75 4.39 4.93 1r8yE1 THR 217 HB -0.02 0.01 0.16 -0.04 4.32 4.43 1r8yE1 THR 217 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.92 1r8yE1 LEU 218 H 0.08 0.67 0.38 -0.55 8.37 8.95 1r8yE1 LEU 218 HA -0.16 0.31 0.86 -0.75 4.35 4.62 1r8yE1 LEU 218 HB2 -0.09 -0.01 0.15 -0.04 1.64 1.66 1r8yE1 LEU 218 HB3 -0.66 -0.00 -0.07 -0.04 1.64 0.87 1r8yE1 LEU 218 HG 0.16 0.01 -0.17 -0.04 1.64 1.60 1r8yE1 LEU 218 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.67 1r8yE1 LEU 218 HD23 -0.07 0.01 -0.24 -0.04 0.89 0.54 1r8yE1 ASP 219 H -0.19 0.52 0.30 -0.55 8.40 8.48 1r8yE1 ASP 219 HA -0.17 0.20 1.08 -0.75 4.63 4.99 1r8yE1 ASP 219 HB2 -0.11 -0.06 0.25 -0.04 2.71 2.75 1r8yE1 ASP 219 HB3 -0.09 0.03 0.02 -0.04 2.70 2.62 1r8yE1 TYR 220 H -0.32 0.40 0.22 -0.55 8.29 8.04 1r8yE1 TYR 220 HA -0.19 0.18 0.67 -0.75 4.56 4.46 1r8yE1 TYR 220 HB2 -1.61 -0.03 0.13 -0.04 3.06 1.50 1r8yE1 TYR 220 HB3 -0.34 -0.01 -0.04 -0.04 2.98 2.55 1r8yE1 TYR 220 HD2 -0.44 0.03 -0.09 -0.04 7.15 6.62 1r8yE1 TYR 220 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.83 1r8yE1 THR 221 H 0.03 0.74 0.41 -0.55 8.28 8.90 1r8yE1 THR 221 HA 0.08 0.18 0.94 -0.75 4.39 4.84 1r8yE1 THR 221 HB 0.00 -0.07 0.21 -0.04 4.32 4.43 1r8yE1 THR 221 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 1r8yE1 VAL 222 H 0.20 0.57 0.26 -0.55 8.24 8.72 1r8yE1 VAL 222 HA 0.18 0.16 0.95 -0.75 4.13 4.66 1r8yE1 VAL 222 HB 0.23 -0.01 0.08 -0.04 2.12 2.38 1r8yE1 VAL 222 HG13 0.13 0.01 -0.29 -0.04 0.97 0.78 1r8yE1 VAL 222 HG23 0.26 -0.02 -0.15 -0.04 0.95 0.99 1r8yE1 GLN 223 H 0.19 0.42 0.27 -0.55 8.47 8.81 1r8yE1 GLN 223 HA 0.02 0.19 0.82 -0.75 4.36 4.64 1r8yE1 GLN 223 HB2 0.32 -0.04 0.12 -0.04 2.15 2.51 1r8yE1 GLN 223 HB3 0.10 -0.03 0.23 -0.04 2.02 2.29 1r8yE1 GLN 223 HG2 -0.13 0.09 -0.16 -0.04 2.40 2.15 1r8yE1 GLN 223 HG3 -0.37 0.04 0.01 -0.04 2.39 2.02 1r8yE1 GLN 223 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1r8yE1 GLN 223 HE22 -0.09 0.11 -0.05 -0.04 7.69 7.63 1r8yE1 VAL 224 H -0.08 0.60 0.18 -0.55 8.24 8.39 1r8yE1 VAL 224 HA 0.01 0.17 0.72 -0.75 4.13 4.28 1r8yE1 VAL 224 HB 0.06 -0.04 -0.15 -0.04 2.12 1.95 1r8yE1 VAL 224 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1r8yE1 VAL 224 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1r8yE1 PRO 225 HA -0.02 0.05 0.16 -0.51 4.44 4.11 1r8yE1 PRO 225 HB2 -0.01 0.02 0.07 -0.04 2.28 2.31 1r8yE1 PRO 225 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1r8yE1 PRO 225 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 1r8yE1 PRO 225 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1r8yE1 PRO 225 HD2 0.00 0.04 0.08 -0.04 3.68 3.76 1r8yE1 PRO 225 HD3 0.00 0.16 0.20 -0.04 3.65 3.98 1r8yE1 GLY 226 H -0.03 -0.06 -0.10 -0.55 8.43 7.69 1r8yE1 GLY 226 HA2 -0.07 0.12 -0.01 -0.51 4.01 3.53 1r8yE1 GLY 226 HA3 -0.04 0.09 0.47 -0.51 4.01 4.01 1r8yE1 THR 227 H -0.04 0.15 -0.05 -0.55 8.28 7.79 1r8yE1 THR 227 HA -0.01 0.18 0.62 -0.75 4.39 4.43 1r8yE1 GLY 234 HA2 -0.15 -0.08 0.34 -0.51 4.01 3.60 1r8yE1 GLY 234 HA3 -0.14 -0.18 0.38 -0.51 4.01 3.57 1r8yE1 PHE 235 H 0.06 0.15 0.15 -0.55 8.34 8.15 1r8yE1 PHE 235 HA 0.05 0.27 1.00 -0.75 4.62 5.19 1r8yE1 PHE 235 HB2 0.03 -0.06 0.10 -0.04 3.15 3.18 1r8yE1 PHE 235 HB3 0.03 0.00 -0.08 -0.04 3.06 2.97 1r8yE1 PHE 235 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 1r8yE1 PHE 235 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1r8yE1 PHE 235 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1r8yE1 SER 236 H 0.20 0.70 0.33 -0.55 8.46 9.14 1r8yE1 SER 236 HA 0.13 0.15 0.97 -0.75 4.49 4.99 1r8yE1 SER 236 HB2 0.12 0.03 0.03 -0.04 3.95 4.09 1r8yE1 SER 236 HB3 0.15 -0.02 -0.10 -0.04 3.93 3.92 1r8yE1 LYS 237 H 0.12 0.14 0.19 -0.55 8.42 8.32 1r8yE1 LYS 237 HA 0.14 0.29 1.32 -0.75 4.32 5.31 1r8yE1 LYS 237 HB2 0.04 -0.06 -0.03 -0.04 1.87 1.78 1r8yE1 LYS 237 HB3 0.01 0.19 0.09 -0.04 1.79 2.05 1r8yE1 LYS 237 HG2 0.06 0.04 -0.26 -0.04 1.46 1.26 1r8yE1 LYS 237 HG3 0.08 -0.11 -0.03 -0.04 1.46 1.36 1r8yE1 LYS 237 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1r8yE1 LYS 237 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.59 1r8yE1 LYS 237 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1r8yE1 LYS 237 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.86 1r8yE1 PHE 238 H -0.11 0.62 0.36 -0.55 8.34 8.66 1r8yE1 PHE 238 HA 0.05 0.08 0.56 -0.75 4.62 4.56 1r8yE1 PHE 238 HB2 0.07 -0.05 0.15 -0.04 3.15 3.27 1r8yE1 PHE 238 HB3 0.11 0.07 -0.01 -0.04 3.06 3.19 1r8yE1 PHE 238 HD2 0.09 0.02 -0.23 -0.04 7.28 7.12 1r8yE1 PHE 238 HE2 -0.24 0.01 -0.15 -0.04 7.38 6.96 1r8yE1 PHE 238 HZ -1.58 -0.00 -0.08 -0.04 7.32 5.61 1r8yE1 ARG 239 H 0.22 0.20 0.22 -0.55 8.46 8.54 1r8yE1 ARG 239 HA -0.03 0.33 1.26 -0.75 4.34 5.15 1r8yE1 ARG 239 HB2 -0.03 0.04 -0.07 -0.04 1.90 1.80 1r8yE1 ARG 239 HB3 0.01 -0.08 0.00 -0.04 1.80 1.69 1r8yE1 ARG 239 HG2 -0.01 -0.05 -0.44 -0.04 1.67 1.12 1r8yE1 ARG 239 HG3 -0.02 0.07 -0.16 -0.04 1.67 1.51 1r8yE1 ARG 239 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.04 1r8yE1 ARG 239 HD3 -0.03 -0.02 -0.14 -0.04 3.22 2.99 1r8yE1 LEU 240 H 0.08 0.68 0.42 -0.55 8.37 9.01 1r8yE1 LEU 240 HA -0.02 0.13 0.95 -0.75 4.35 4.65 1r8yE1 LEU 240 HB2 0.44 -0.02 0.04 -0.04 1.64 2.06 1r8yE1 LEU 240 HB3 -0.05 0.06 -0.01 -0.04 1.64 1.60 1r8yE1 LEU 240 HG 0.46 -0.05 -0.34 -0.04 1.64 1.67 1r8yE1 LEU 240 HD13 0.38 -0.00 -0.07 -0.04 0.93 1.20 1r8yE1 LEU 240 HD23 -0.02 0.03 0.08 -0.04 0.89 0.93 1r8yE1 SER 241 H -0.24 0.19 0.24 -0.55 8.46 8.10 1r8yE1 SER 241 HA -0.05 0.28 1.28 -0.75 4.49 5.25 1r8yE1 SER 241 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.84 1r8yE1 SER 241 HB3 -0.05 0.03 0.02 -0.04 3.93 3.88 1r8yE1 TYR 242 H 0.10 0.47 0.37 -0.55 8.29 8.68 1r8yE1 TYR 242 HA 0.16 0.32 0.85 -0.75 4.56 5.14 1r8yE1 TYR 242 HB2 0.07 -0.05 -0.05 -0.04 3.06 2.99 1r8yE1 TYR 242 HB3 0.18 -0.01 -0.06 -0.04 2.98 3.06 1r8yE1 TYR 242 HD2 0.27 0.08 -0.12 -0.04 7.15 7.33 1r8yE1 TYR 242 HE2 0.39 0.01 -0.13 -0.04 6.85 7.08 1r8yE1 TYR 243 H 0.20 0.82 0.28 -0.55 8.29 9.05 1r8yE1 TYR 243 HA -0.19 0.21 0.84 -0.75 4.56 4.67 1r8yE1 TYR 243 HB2 -0.06 0.02 -0.03 -0.04 3.06 2.96 1r8yE1 TYR 243 HB3 -0.22 -0.05 0.12 -0.04 2.98 2.79 1r8yE1 TYR 243 HD2 -0.73 -0.13 -0.23 -0.04 7.15 6.02 1r8yE1 TYR 243 HE2 -0.11 -0.03 -0.06 -0.04 6.85 6.61 1r8yE1 PRO 244 HA -1.48 0.04 0.32 -0.51 4.44 2.81 1r8yE1 PRO 244 HB2 -0.27 0.00 -0.02 -0.04 2.28 1.95 1r8yE1 PRO 244 HB3 -0.44 0.02 -0.10 -0.04 2.02 1.46 1r8yE1 PRO 244 HG2 -0.55 0.09 -0.16 -0.04 2.03 1.38 1r8yE1 PRO 244 HG3 -0.35 -0.02 -0.24 -0.04 2.03 1.38 1r8yE1 PRO 244 HD2 -1.32 0.20 -0.12 -0.04 3.68 2.40 1r8yE1 PRO 244 HD3 -0.49 0.14 -0.04 -0.04 3.65 3.22 1r8yE1 HIS 245 H -0.07 0.29 0.19 -0.55 8.41 8.28 1r8yE1 HIS 245 HA 0.19 0.08 0.40 -0.75 4.63 4.56 1r8yE1 HIS 245 HB2 -0.09 -0.06 0.13 -0.04 3.26 3.20 1r8yE1 HIS 245 HB3 -0.11 0.03 -0.08 -0.04 3.20 2.99 1r8yE1 HIS 245 HD2 0.23 0.10 0.01 -0.04 6.97 7.27 1r8yE1 HIS 245 HE1 -0.29 0.12 -0.06 -0.04 7.75 7.47 1r8yE1 CYS 246 H 0.15 0.20 0.10 -0.55 8.50 8.40 1r8yE1 CYS 246 HA 0.16 0.04 0.57 -0.75 4.58 4.60 1r8yE1 CYS 246 HB2 0.10 0.05 0.07 -0.04 2.97 3.15 1r8yE1 CYS 246 HB3 0.09 -0.11 0.01 -0.04 2.97 2.92 1r8yE1 LEU 247 H 0.10 0.14 0.10 -0.55 8.37 8.16 1r8yE1 LEU 247 HA 0.14 0.12 0.19 -0.75 4.35 4.05 1r8yE1 LEU 247 HB2 -0.42 0.04 0.07 -0.04 1.64 1.29 1r8yE1 LEU 247 HB3 -0.10 -0.03 0.12 -0.04 1.64 1.59 1r8yE1 LEU 247 HG -0.07 0.01 -0.31 -0.04 1.64 1.22 1r8yE1 LEU 247 HD13 -0.44 0.01 -0.04 -0.04 0.93 0.42 1r8yE1 LEU 247 HD23 -0.55 0.02 -0.05 -0.04 0.89 0.28 1r8yE1 ALA 248 H 0.05 0.10 -0.06 -0.55 8.40 7.94 1r8yE1 ALA 248 HA 0.05 0.12 0.46 -0.75 4.34 4.21 1r8yE1 ALA 248 HB3 0.05 0.03 0.06 -0.04 1.41 1.50 1r8yE1 SER 249 H 0.09 0.09 -0.32 -0.55 8.46 7.77 1r8yE1 SER 249 HA 0.04 0.10 0.61 -0.75 4.49 4.49 1r8yE1 SER 249 HB2 0.08 0.04 0.13 -0.04 3.95 4.15 1r8yE1 SER 249 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 1r8yE1 PHE 250 H 0.15 0.25 -0.52 -0.55 8.34 7.67 1r8yE1 PHE 250 HA -0.09 0.10 0.25 -0.75 4.62 4.12 1r8yE1 PHE 250 HB2 -0.20 0.03 -0.03 -0.04 3.15 2.91 1r8yE1 PHE 250 HB3 -0.13 0.05 -0.01 -0.04 3.06 2.93 1r8yE1 PHE 250 HD2 -0.71 0.03 -0.16 -0.04 7.28 6.40 1r8yE1 PHE 250 HE2 -0.59 0.03 -0.12 -0.04 7.38 6.67 1r8yE1 PHE 250 HZ -0.44 0.01 -0.13 -0.04 7.32 6.72 1r8yE1 THR 251 H 0.14 0.57 0.12 -0.55 8.28 8.55 1r8yE1 THR 251 HA -0.11 0.03 0.44 -0.75 4.39 3.99 1r8yE1 THR 251 HB 0.00 0.08 0.25 -0.04 4.32 4.61 1r8yE1 THR 251 HG23 -0.17 -0.00 -0.08 -0.04 1.22 0.93 1r8yE1 GLU 252 H -0.05 0.53 0.05 -0.55 8.60 8.59 1r8yE1 GLU 252 HA -0.08 0.05 0.39 -0.75 4.29 3.90 1r8yE1 GLU 252 HB2 -0.03 -0.11 0.06 -0.04 2.09 1.98 1r8yE1 GLU 252 HB3 -0.04 0.03 -0.11 -0.04 1.99 1.83 1r8yE1 GLU 252 HG2 -0.02 0.03 0.06 -0.04 2.34 2.36 1r8yE1 GLU 252 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1r8yE1 LEU 253 H -0.17 0.02 -0.60 -0.55 8.37 7.07 1r8yE1 LEU 253 HA -0.13 0.03 0.19 -0.75 4.35 3.68 1r8yE1 LEU 253 HB2 -0.35 0.01 -0.01 -0.04 1.64 1.25 1r8yE1 LEU 253 HB3 -0.37 0.01 -0.11 -0.04 1.64 1.12 1r8yE1 LEU 253 HG -0.03 -0.05 -0.08 -0.04 1.64 1.44 1r8yE1 LEU 253 HD13 0.12 0.08 0.03 -0.04 0.93 1.12 1r8yE1 LEU 253 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1r8yE1 VAL 254 H -0.59 0.72 -0.04 -0.55 8.24 7.78 1r8yE1 VAL 254 HA -0.31 0.03 0.30 -0.75 4.13 3.40 1r8yE1 VAL 254 HB -1.00 -0.02 0.01 -0.04 2.12 1.08 1r8yE1 VAL 254 HG13 -0.17 0.04 -0.06 -0.04 0.97 0.73 1r8yE1 VAL 254 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.76 1r8yE1 ARG 255 H -0.17 0.65 -0.13 -0.55 8.46 8.25 1r8yE1 ARG 255 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1r8yE1 ARG 255 HB2 -0.12 0.13 0.12 -0.04 1.90 1.98 1r8yE1 ARG 255 HB3 -0.07 -0.05 -0.05 -0.04 1.80 1.59 1r8yE1 ARG 255 HG2 -0.22 -0.05 -0.03 -0.04 1.67 1.33 1r8yE1 ARG 255 HG3 -0.38 0.11 -0.01 -0.04 1.67 1.34 1r8yE1 ARG 255 HD2 -0.16 -0.02 -0.08 -0.04 3.22 2.92 1r8yE1 ARG 255 HD3 -0.12 0.02 -0.04 -0.04 3.22 3.04 1r8yE1 ALA 256 H -0.07 0.58 -0.21 -0.55 8.40 8.16 1r8yE1 ALA 256 HA -0.01 -0.06 0.30 -0.75 4.34 3.81 1r8yE1 ALA 256 HB3 -0.05 0.03 0.08 -0.04 1.41 1.44 1r8yE1 ALA 257 H -0.05 0.32 -0.60 -0.55 8.40 7.53 1r8yE1 ALA 257 HA -0.11 0.03 0.35 -0.75 4.34 3.85 1r8yE1 ALA 257 HB3 -0.22 0.05 -0.11 -0.04 1.41 1.09 1r8yE1 PHE 258 H 0.19 0.39 -0.27 -0.55 8.34 8.10 1r8yE1 PHE 258 HA -0.02 0.21 0.74 -0.75 4.62 4.79 1r8yE1 PHE 258 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 1r8yE1 PHE 258 HB3 -0.01 0.02 -0.10 -0.04 3.06 2.94 1r8yE1 PHE 258 HD2 -0.03 0.17 -0.01 -0.04 7.28 7.37 1r8yE1 PHE 258 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1r8yE1 PHE 258 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.15 1r8yE1 GLY 259 H 0.05 0.31 -0.43 -0.55 8.43 7.81 1r8yE1 GLY 259 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1r8yE1 GLY 259 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 1r8yE1 GLY 260 H 0.07 0.32 -0.15 -0.55 8.43 8.12 1r8yE1 GLY 260 HA2 0.01 -0.03 0.24 -0.51 4.01 3.71 1r8yE1 GLY 260 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 1r8yE1 ARG 261 H 0.07 0.28 -0.93 -0.55 8.46 7.32 1r8yE1 ARG 261 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1r8yE1 ARG 261 HB2 0.08 -0.02 0.28 -0.04 1.90 2.19 1r8yE1 ARG 261 HB3 0.04 -0.05 0.10 -0.04 1.80 1.85 1r8yE1 ARG 261 HG2 0.04 -0.04 0.03 -0.04 1.67 1.66 1r8yE1 ARG 261 HG3 0.07 0.02 -0.10 -0.04 1.67 1.61 1r8yE1 ARG 261 HD2 0.04 -0.10 0.07 -0.04 3.22 3.19 1r8yE1 ARG 261 HD3 0.05 0.10 0.12 -0.04 3.22 3.45 1r8yE1 CYS 262 H -0.02 0.54 0.18 -0.55 8.50 8.65 1r8yE1 CYS 262 HA -0.13 0.24 0.96 -0.75 4.58 4.89 1r8yE1 CYS 262 HB2 -0.50 -0.09 -0.10 -0.04 2.97 2.24 1r8yE1 CYS 262 HB3 -0.25 0.00 -0.49 -0.04 2.97 2.20 1r8yE1 GLN 263 H -0.15 0.31 0.19 -0.55 8.47 8.28 1r8yE1 GLN 263 HA 0.00 0.11 0.86 -0.75 4.36 4.57 1r8yE1 GLN 263 HB2 -0.04 0.16 0.21 -0.04 2.15 2.44 1r8yE1 GLN 263 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 1r8yE1 GLN 263 HG2 -0.01 0.06 -0.18 -0.04 2.40 2.23 1r8yE1 GLN 263 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.29 1r8yE1 GLN 263 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1r8yE1 GLN 263 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1r8yE1 HIS 264 H 0.10 0.18 0.09 -0.55 8.41 8.24 1r8yE1 HIS 264 HA -0.02 0.24 0.49 -0.75 4.63 4.58 1r8yE1 HIS 264 HB2 -0.06 -0.03 -0.10 -0.04 3.26 3.03 1r8yE1 HIS 264 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 1r8yE1 HIS 264 HD2 0.03 -0.01 -0.16 -0.04 6.97 6.79 1r8yE1 HIS 264 HE1 0.21 -0.06 -0.18 -0.04 7.75 7.68 1r8yE1 SER 265 H -0.25 0.65 0.35 -0.55 8.46 8.67 1r8yE1 SER 265 HA -0.07 0.14 0.86 -0.75 4.49 4.66 1r8yE1 SER 265 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 1r8yE1 SER 265 HB3 0.02 -0.04 0.08 -0.04 3.93 3.96 1r8yE1 VAL 266 H 0.01 0.20 0.15 -0.55 8.24 8.05 1r8yE1 VAL 266 HA -0.18 0.26 1.13 -0.75 4.13 4.59 1r8yE1 VAL 266 HB 0.11 -0.02 -0.05 -0.04 2.12 2.11 1r8yE1 VAL 266 HG13 0.19 0.00 0.10 -0.04 0.97 1.22 1r8yE1 VAL 266 HG23 -0.28 -0.01 -0.15 -0.04 0.95 0.47 1r8yE1 LEU 267 H -0.09 1.05 0.34 -0.55 8.37 9.13 1r8yE1 LEU 267 HA 0.06 0.02 0.60 -0.75 4.35 4.27 1r8yE1 LEU 267 HB2 -0.11 -0.08 -0.00 -0.04 1.64 1.40 1r8yE1 LEU 267 HB3 -0.12 -0.03 -0.33 -0.04 1.64 1.12 1r8yE1 LEU 267 HG 0.11 0.01 -0.17 -0.04 1.64 1.54 1r8yE1 LEU 267 HD13 0.22 0.02 -0.15 -0.04 0.93 0.98 1r8yE1 LEU 267 HD23 0.12 0.00 -0.30 -0.04 0.89 0.67 1r8yE1 GLY 268 H 0.05 0.80 0.16 -0.55 8.43 8.89 1r8yE1 GLY 268 HA2 0.04 0.04 0.44 -0.51 4.01 4.02 1r8yE1 GLY 268 HA3 0.10 0.04 0.31 -0.51 4.01 3.95 1r8yE1 ASP 269 H -0.07 0.06 0.17 -0.55 8.40 8.01 1r8yE1 ASP 269 HA -0.41 0.38 1.25 -0.75 4.63 5.10 1r8yE1 ASP 269 HB2 0.00 0.01 0.13 -0.04 2.71 2.82 1r8yE1 ASP 269 HB3 -0.27 0.05 0.04 -0.04 2.70 2.48 1r8yE1 PHE 270 H -0.15 -0.60 0.23 -0.55 8.34 7.27 1r8yE1 PHE 270 HA -0.72 0.08 -0.03 -0.75 4.62 3.20 1r8yE1 PHE 270 HB2 -0.26 -0.08 -0.08 -0.04 3.15 2.70 1r8yE1 PHE 270 HB3 -0.36 0.03 0.00 -0.04 3.06 2.69 1r8yE1 PHE 270 HD2 -1.05 -0.06 -0.07 -0.04 7.28 6.06 1r8yE1 PHE 270 HE2 -0.46 0.00 -0.01 -0.04 7.38 6.88 1r8yE1 PHE 270 HZ -0.66 -0.06 -0.02 -0.04 7.32 6.55 1r8yE1 LYS 271 H -0.07 -0.42 0.22 -0.55 8.42 7.60 1r8yE1 LYS 271 HA 0.04 0.27 0.75 -0.75 4.32 4.63 1r8yE1 LYS 271 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 1r8yE1 LYS 271 HB3 -0.01 0.09 0.13 -0.04 1.79 1.97 1r8yE1 LYS 271 HG2 -0.09 -0.38 0.19 -0.04 1.46 1.14 1r8yE1 LYS 271 HG3 -0.15 0.07 0.07 -0.04 1.46 1.41 1r8yE1 LYS 271 HD2 -0.07 0.08 0.01 -0.04 1.69 1.68 1r8yE1 LYS 271 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.63 1r8yE1 LYS 271 HE2 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1r8yE1 LYS 271 HE3 -0.19 -0.00 0.00 -0.04 2.99 2.76 1r8yE1 PRO 272 HA 0.09 0.10 0.41 -0.51 4.44 4.52 1r8yE1 PRO 272 HB2 0.04 0.00 -0.03 -0.04 2.28 2.26 1r8yE1 PRO 272 HB3 0.06 0.08 0.08 -0.04 2.02 2.20 1r8yE1 PRO 272 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 1r8yE1 PRO 272 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 1r8yE1 PRO 272 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1r8yE1 PRO 272 HD3 0.06 0.16 0.25 -0.04 3.65 4.07 1r8yE1 TYR 273 H 0.16 0.34 0.21 -0.55 8.29 8.45 1r8yE1 TYR 273 HA 0.07 0.12 1.02 -0.75 4.56 5.02 1r8yE1 TYR 273 HB2 0.11 -0.05 -0.34 -0.04 3.06 2.75 1r8yE1 TYR 273 HB3 0.08 0.25 0.02 -0.04 2.98 3.29 1r8yE1 TYR 273 HD2 0.10 0.01 -0.05 -0.04 7.15 7.16 1r8yE1 TYR 273 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 1r8yE1 LYS 274 H -0.22 0.16 0.06 -0.55 8.42 7.87 1r8yE1 LYS 274 HA -0.16 0.21 0.84 -0.75 4.32 4.45 1r8yE1 PRO 275 HA -0.32 -0.07 0.17 -0.51 4.44 3.71 1r8yE1 PRO 275 HB2 -0.02 0.05 0.04 -0.04 2.28 2.32 1r8yE1 PRO 275 HB3 0.04 -0.03 0.07 -0.04 2.02 2.07 1r8yE1 PRO 275 HG2 0.00 0.04 0.08 -0.04 2.03 2.12 1r8yE1 PRO 275 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 1r8yE1 PRO 275 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 1r8yE1 PRO 275 HD3 -0.10 0.31 0.29 -0.04 3.65 4.11 1r8yE1 GLY 276 H 0.01 0.05 0.15 -0.55 8.43 8.09 1r8yE1 GLY 276 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1r8yE1 GLY 276 HA3 -0.00 0.06 0.50 -0.51 4.01 4.05 1r8yE1 GLN 277 H -0.12 0.02 -0.06 -0.55 8.47 7.76 1r8yE1 GLN 277 HA -0.02 0.09 0.56 -0.75 4.36 4.22 1r8yE1 GLN 277 HB2 0.00 -0.16 0.15 -0.04 2.15 2.10 1r8yE1 GLN 277 HB3 -0.12 0.15 0.16 -0.04 2.02 2.17 1r8yE1 GLN 277 HG2 -0.07 -0.10 0.03 -0.04 2.40 2.23 1r8yE1 GLN 277 HG3 0.12 0.32 -0.12 -0.04 2.39 2.67 1r8yE1 GLN 277 HE21 0.27 0.02 0.08 -0.04 6.97 7.29 1r8yE1 GLN 277 HE22 0.36 0.20 -0.01 -0.04 7.69 8.20 1r8yE1 ALA 278 H 0.03 0.06 0.15 -0.55 8.40 8.09 1r8yE1 ALA 278 HA 0.03 0.10 0.34 -0.75 4.34 4.05 1r8yE1 ALA 278 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 1r8yE1 TYR 279 H 0.16 -0.01 -0.01 -0.55 8.29 7.88 1r8yE1 TYR 279 HA -0.03 0.06 0.52 -0.75 4.56 4.35 1r8yE1 TYR 279 HB2 -0.02 0.00 0.07 -0.04 3.06 3.07 1r8yE1 TYR 279 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.95 1r8yE1 TYR 279 HD2 -0.04 -0.00 -0.13 -0.04 7.15 6.94 1r8yE1 TYR 279 HE2 -0.12 -0.06 -0.07 -0.04 6.85 6.55 1r8yE1 VAL 280 H -0.50 0.16 0.14 -0.55 8.24 7.49 1r8yE1 VAL 280 HA -0.14 0.20 0.89 -0.75 4.13 4.32 1r8yE1 VAL 280 HB -0.31 0.02 -0.01 -0.04 2.12 1.78 1r8yE1 VAL 280 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1r8yE1 VAL 280 HG23 -0.32 0.00 0.10 -0.04 0.95 0.69 1r8yE1 PRO 281 HA -0.39 0.02 0.26 -0.51 4.44 3.82 1r8yE1 PRO 281 HB2 -0.81 0.20 -0.16 -0.04 2.28 1.47 1r8yE1 PRO 281 HB3 -0.23 -0.09 -0.28 -0.04 2.02 1.38 1r8yE1 PRO 281 HG2 -0.74 0.07 -0.00 -0.04 2.03 1.32 1r8yE1 PRO 281 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.00 1r8yE1 PRO 281 HD2 -0.36 0.04 0.09 -0.04 3.68 3.41 1r8yE1 PRO 281 HD3 0.02 0.27 0.21 -0.04 3.65 4.10 1r8yE1 CYS 282 H -0.27 0.07 0.18 -0.55 8.50 7.93 1r8yE1 CYS 282 HA -0.37 0.20 0.90 -0.75 4.58 4.55 1r8yE1 CYS 282 HB2 -0.12 0.00 0.17 -0.04 2.97 2.98 1r8yE1 CYS 282 HB3 -0.04 -0.06 -0.01 -0.04 2.97 2.82 1r8yE1 TYR 283 H -0.25 0.15 0.16 -0.55 8.29 7.80 1r8yE1 TYR 283 HA -0.38 0.08 0.86 -0.75 4.56 4.36 1r8yE1 TYR 283 HB2 -0.51 0.06 0.04 -0.04 3.06 2.61 1r8yE1 TYR 283 HB3 -0.31 0.01 -0.09 -0.04 2.98 2.55 1r8yE1 TYR 283 HD2 -0.17 -0.04 -0.20 -0.04 7.15 6.70 1r8yE1 TYR 283 HE2 -0.02 0.01 -0.22 -0.04 6.85 6.58 1r8yE1 PHE 284 H -0.31 0.73 0.30 -0.55 8.34 8.50 1r8yE1 PHE 284 HA -0.38 0.48 0.98 -0.75 4.62 4.95 1r8yE1 PHE 284 HB2 -0.93 0.01 0.08 -0.04 3.15 2.27 1r8yE1 PHE 284 HB3 -0.56 -0.02 -0.05 -0.04 3.06 2.39 1r8yE1 PHE 284 HD2 -0.31 0.16 -0.05 -0.04 7.28 7.05 1r8yE1 PHE 284 HE2 -0.96 -0.08 -0.05 -0.04 7.38 6.25 1r8yE1 PHE 284 HZ -0.36 -0.00 -0.04 -0.04 7.32 6.87 1r8yE1 ILE 285 H -0.17 0.56 0.13 -0.55 8.25 8.22 1r8yE1 ILE 285 HA -0.03 0.05 0.91 -0.75 4.18 4.35 1r8yE1 ILE 285 HB -0.16 -0.01 -0.03 -0.04 1.89 1.65 1r8yE1 ILE 285 HG12 -0.13 -0.12 -0.23 -0.04 1.49 0.97 1r8yE1 ILE 285 HG13 -0.33 0.05 -0.39 -0.04 1.21 0.51 1r8yE1 ILE 285 HG23 0.14 0.00 -0.26 -0.04 0.93 0.77 1r8yE1 ILE 285 HD13 -0.82 0.00 -0.21 -0.04 0.88 -0.19 1r8yE1 HIS 286 H 0.21 0.65 0.35 -0.55 8.41 9.07 1r8yE1 HIS 286 HA 0.01 0.27 1.10 -0.75 4.63 5.26 1r8yE1 HIS 286 HB2 0.25 0.06 0.21 -0.04 3.26 3.74 1r8yE1 HIS 286 HB3 0.18 0.01 -0.03 -0.04 3.20 3.32 1r8yE1 HIS 286 HD2 0.12 0.05 -0.05 -0.04 6.97 7.05 1r8yE1 HIS 286 HE1 0.24 -0.02 -0.06 -0.04 7.75 7.86 1r8yE1 VAL 287 H -0.00 0.59 0.26 -0.55 8.24 8.54 1r8yE1 VAL 287 HA 0.11 0.31 1.16 -0.75 4.13 4.95 1r8yE1 VAL 287 HB 0.20 -0.07 -0.00 -0.04 2.12 2.21 1r8yE1 VAL 287 HG13 0.16 -0.03 -0.02 -0.04 0.97 1.04 1r8yE1 VAL 287 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1r8yE1 LEU 288 H 0.05 0.65 0.29 -0.55 8.37 8.81 1r8yE1 LEU 288 HA -0.10 0.09 0.70 -0.75 4.35 4.28 1r8yE1 LYS 289 H -0.21 0.08 0.10 -0.55 8.42 7.84 1r8yE1 LYS 289 HA -0.11 0.52 0.72 -0.75 4.32 4.70 1r8yE1 LYS 290 H -0.05 0.30 0.10 -0.55 8.42 8.21 1r8yE1 LYS 290 HA -0.08 0.17 0.73 -0.75 4.32 4.39 1r8yE1 LYS 290 HB2 0.25 -0.00 0.08 -0.04 1.87 2.16 1r8yE1 LYS 290 HB3 0.10 -0.04 0.11 -0.04 1.79 1.92 1r8yE1 LYS 290 HG2 0.11 -0.01 0.11 -0.04 1.46 1.62 1r8yE1 LYS 290 HG3 0.22 0.10 0.20 -0.04 1.46 1.94 1r8yE1 LYS 290 HD2 0.30 -0.04 0.01 -0.04 1.69 1.91 1r8yE1 LYS 290 HD3 0.20 0.19 -0.12 -0.04 1.68 1.91 1r8yE1 LYS 290 HE2 0.08 0.13 -0.06 -0.04 2.99 3.10 1r8yE1 LYS 290 HE3 0.09 -0.06 0.02 -0.04 2.99 3.00 1r8yE1 THR 291 H 0.03 0.37 0.26 -0.55 8.28 8.40 1r8yE1 THR 291 HA 0.01 0.20 0.92 -0.75 4.39 4.77 1r8yE1 THR 291 HB 0.01 -0.06 0.01 -0.04 4.32 4.23 1r8yE1 THR 291 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.92 1r8yE1 ASP 292 H 0.02 0.16 0.05 -0.55 8.40 8.08 1r8yE1 ASP 292 HA 0.02 0.05 0.18 -0.75 4.63 4.13