============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 6 1.040 65.229 39.033 74.562 -99.200 -91.000 TRP6 6 1.020 63.683 40.317 73.315 -99.200 -91.000 PHE 11 1.000 49.744 40.386 83.726 -99.200 -91.000 HIS 19 0.900 46.363 27.826 81.960 -99.200 -91.000 HIS 34 0.900 40.450 36.661 94.450 -99.200 -91.000 HIS 35 0.900 41.925 37.411 100.847 -99.200 -91.000 TYR 37 0.840 46.440 37.265 93.285 -99.200 -91.000 PHE 39 1.000 51.151 33.700 89.874 -99.200 -91.000 PHE 83 1.000 57.364 49.848 94.513 -99.200 -91.000 TYR 109 0.840 50.153 44.031 109.996 -99.200 -91.000 PHE 116 1.000 46.694 46.922 96.479 -99.200 -91.000 TYR 119 0.840 55.656 41.320 102.901 -99.200 -91.000 HIS 125 0.900 58.712 23.588 97.809 -99.200 -91.000 HIS 130 0.900 59.332 29.340 115.013 -99.200 -91.000 PHE 132 1.000 55.785 25.800 105.307 -99.200 -91.000 HIS 145 0.900 45.879 49.648 103.209 -99.200 -91.000 PHE 148 1.000 51.562 37.622 102.798 -99.200 -91.000 PHE 169 1.000 45.669 32.316 88.784 -99.200 -91.000 HIS 170 0.900 49.636 22.592 87.000 -99.200 -91.000 HIS 181 0.900 57.839 32.046 68.255 -99.200 -91.000 HIS 185 0.900 60.508 37.511 70.484 -99.200 -91.000 HIS 191 0.900 71.131 43.467 67.769 -99.200 -91.000 HIS 194 0.900 69.339 32.400 66.050 -99.200 -91.000 TRP 274 1.040 80.444 1.052 74.586 -99.200 -91.000 TRP6 274 1.020 80.694 0.952 72.241 -99.200 -91.000 HIS 286 0.900 58.235 -5.939 72.941 -99.200 -91.000 TYR 324 0.840 67.555 -11.124 62.905 -99.200 -91.000 TYR 325 0.840 63.040 -9.250 72.572 -99.200 -91.000 TYR 337 0.840 79.868 -11.709 84.693 -99.200 -91.000 PHE 355 1.000 74.336 -19.720 65.928 -99.200 -91.000 HIS 356 0.900 71.024 -12.348 58.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxhG1 VAL 5 HA 0.02 0.07 0.15 -0.75 4.13 3.62 1xxhG1 VAL 5 HB 0.03 -0.12 0.11 -0.04 2.12 2.11 1xxhG1 VAL 5 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 1xxhG1 VAL 5 HG23 0.02 -0.07 -0.09 -0.04 0.95 0.77 1xxhG1 LEU 6 H 0.06 0.15 0.07 -0.55 8.37 8.10 1xxhG1 LEU 6 HA 0.24 0.17 0.34 -0.75 4.35 4.35 1xxhG1 LEU 6 HB2 0.06 -0.07 0.05 -0.04 1.64 1.64 1xxhG1 LEU 6 HB3 0.11 0.02 -0.05 -0.04 1.64 1.68 1xxhG1 LEU 6 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 1xxhG1 LEU 6 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.79 1xxhG1 LEU 6 HD23 0.10 0.05 -0.17 -0.04 0.89 0.83 1xxhG1 ALA 7 H 0.06 0.06 -0.19 -0.55 8.40 7.79 1xxhG1 ALA 7 HA 0.09 0.10 0.29 -0.75 4.34 4.07 1xxhG1 ALA 7 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1xxhG1 ARG 8 H 0.04 0.18 -0.47 -0.55 8.46 7.66 1xxhG1 ARG 8 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1xxhG1 ARG 8 HB2 0.00 -0.12 -0.01 -0.04 1.90 1.74 1xxhG1 ARG 8 HB3 -0.01 0.22 0.03 -0.04 1.80 2.00 1xxhG1 ARG 8 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.57 1xxhG1 ARG 8 HG3 -0.03 0.05 -0.14 -0.04 1.67 1.51 1xxhG1 ARG 8 HD2 -0.00 -0.08 -0.00 -0.04 3.22 3.09 1xxhG1 ARG 8 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1xxhG1 LYS 9 H 0.01 0.51 0.00 -0.55 8.42 8.38 1xxhG1 LYS 9 HA -0.18 0.08 0.50 -0.75 4.32 3.97 1xxhG1 LYS 9 HB2 -0.14 -0.00 0.06 -0.04 1.87 1.74 1xxhG1 LYS 9 HB3 -0.10 0.03 0.04 -0.04 1.79 1.72 1xxhG1 LYS 9 HG2 -1.01 -0.01 -0.17 -0.04 1.46 0.23 1xxhG1 LYS 9 HG3 -0.44 -0.03 0.09 -0.04 1.46 1.04 1xxhG1 LYS 9 HD2 -0.16 -0.02 -0.02 -0.04 1.69 1.45 1xxhG1 LYS 9 HD3 -0.17 -0.02 -0.15 -0.04 1.68 1.30 1xxhG1 LYS 9 HE2 -0.39 -0.02 -0.01 -0.04 2.99 2.53 1xxhG1 LYS 9 HE3 -0.26 -0.06 0.01 -0.04 2.99 2.64 1xxhG1 TRP 10 H 0.15 0.18 -0.61 -0.55 7.97 7.14 1xxhG1 TRP 10 HA 0.01 0.21 0.80 -0.75 4.62 4.88 1xxhG1 TRP 10 HB2 0.01 0.18 0.08 -0.04 3.23 3.45 1xxhG1 TRP 10 HB3 0.03 -0.08 0.13 -0.04 3.23 3.27 1xxhG1 TRP 10 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.19 1xxhG1 TRP 10 HE1 -0.02 0.06 -0.03 -0.04 10.20 10.16 1xxhG1 TRP 10 HE3 0.09 -0.03 -0.04 -0.04 7.59 7.57 1xxhG1 TRP 10 HZ2 -0.06 -0.21 0.05 -0.04 7.44 7.19 1xxhG1 TRP 10 HZ3 0.13 -0.05 -0.03 -0.04 7.13 7.15 1xxhG1 TRP 10 HH2 -0.06 -0.03 -0.01 -0.04 7.19 7.05 1xxhG1 ARG 11 H 0.01 0.27 -0.32 -0.55 8.46 7.87 1xxhG1 ARG 11 HA 0.04 0.03 0.43 -0.75 4.34 4.08 1xxhG1 ARG 11 HB2 -0.00 0.01 0.05 -0.04 1.90 1.92 1xxhG1 ARG 11 HB3 -0.02 0.06 0.06 -0.04 1.80 1.86 1xxhG1 ARG 11 HG2 -0.03 0.03 -0.11 -0.04 1.67 1.51 1xxhG1 ARG 11 HG3 -0.03 0.10 -0.51 -0.04 1.67 1.18 1xxhG1 ARG 11 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.00 1xxhG1 ARG 11 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1xxhG1 PRO 12 HA 0.06 -0.04 0.26 -0.51 4.44 4.21 1xxhG1 PRO 12 HB2 -0.08 -0.06 -0.01 -0.04 2.28 2.09 1xxhG1 PRO 12 HB3 -0.03 -0.02 -0.19 -0.04 2.02 1.74 1xxhG1 PRO 12 HG2 -0.03 -0.12 -0.05 -0.04 2.03 1.79 1xxhG1 PRO 12 HG3 0.02 0.30 -0.28 -0.04 2.03 2.03 1xxhG1 PRO 12 HD2 0.03 -0.01 0.23 -0.04 3.68 3.88 1xxhG1 PRO 12 HD3 0.11 0.45 -0.03 -0.04 3.65 4.15 1xxhG1 GLN 13 H 0.04 0.11 0.16 -0.55 8.47 8.23 1xxhG1 GLN 13 HA -0.01 0.15 0.49 -0.75 4.36 4.24 1xxhG1 GLN 13 HB2 0.00 0.04 0.12 -0.04 2.15 2.27 1xxhG1 GLN 13 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1xxhG1 GLN 13 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.37 1xxhG1 GLN 13 HG3 -0.02 -0.04 0.11 -0.04 2.39 2.41 1xxhG1 GLN 13 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.88 1xxhG1 GLN 13 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 1xxhG1 THR 14 H 0.03 0.09 -0.28 -0.55 8.28 7.58 1xxhG1 THR 14 HA 0.14 0.23 0.55 -0.75 4.39 4.55 1xxhG1 THR 14 HB 0.09 -0.04 0.07 -0.04 4.32 4.40 1xxhG1 THR 14 HG23 0.04 0.05 -0.25 -0.04 1.22 1.02 1xxhG1 PHE 15 H 0.53 0.32 0.12 -0.55 8.34 8.76 1xxhG1 PHE 15 HA -0.06 0.05 0.31 -0.75 4.62 4.17 1xxhG1 PHE 15 HB2 -0.03 0.08 0.11 -0.04 3.15 3.27 1xxhG1 PHE 15 HB3 -0.05 -0.02 0.04 -0.04 3.06 2.99 1xxhG1 PHE 15 HD2 -0.06 -0.08 0.05 -0.04 7.28 7.15 1xxhG1 PHE 15 HE2 -0.07 0.04 -0.16 -0.04 7.38 7.15 1xxhG1 PHE 15 HZ -0.07 0.00 -0.20 -0.04 7.32 7.02 1xxhG1 ALA 16 H 0.12 0.03 -0.49 -0.55 8.40 7.51 1xxhG1 ALA 16 HA 0.05 0.11 0.47 -0.75 4.34 4.21 1xxhG1 ALA 16 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1xxhG1 ASP 17 H 0.05 0.25 -0.21 -0.55 8.40 7.94 1xxhG1 ASP 17 HA 0.03 0.07 0.34 -0.75 4.63 4.33 1xxhG1 ASP 17 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1xxhG1 ASP 17 HB3 0.08 0.05 0.05 -0.04 2.70 2.83 1xxhG1 VAL 18 H -0.03 0.18 -0.55 -0.55 8.24 7.30 1xxhG1 VAL 18 HA -0.06 0.01 0.37 -0.75 4.13 3.69 1xxhG1 VAL 18 HB -0.09 0.14 0.01 -0.04 2.12 2.13 1xxhG1 VAL 18 HG13 -0.12 -0.03 -0.20 -0.04 0.97 0.58 1xxhG1 VAL 18 HG23 -0.20 -0.01 -0.08 -0.04 0.95 0.62 1xxhG1 VAL 19 H -0.06 0.12 0.16 -0.55 8.24 7.91 1xxhG1 VAL 19 HA -0.07 0.15 0.76 -0.75 4.13 4.22 1xxhG1 VAL 19 HB -0.06 -0.02 0.13 -0.04 2.12 2.12 1xxhG1 VAL 19 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1xxhG1 VAL 19 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.85 1xxhG1 GLY 20 H -0.05 0.19 0.17 -0.55 8.43 8.19 1xxhG1 GLY 20 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 1xxhG1 GLY 20 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 1xxhG1 GLN 21 H -0.02 0.18 -0.14 -0.55 8.47 7.94 1xxhG1 GLN 21 HA 0.08 0.21 0.78 -0.75 4.36 4.68 1xxhG1 GLN 21 HB2 -0.10 -0.01 0.02 -0.04 2.15 2.02 1xxhG1 GLN 21 HB3 -0.11 -0.07 0.16 -0.04 2.02 1.95 1xxhG1 GLN 21 HG2 -0.04 0.27 -0.30 -0.04 2.40 2.29 1xxhG1 GLN 21 HG3 -0.08 -0.03 -0.03 -0.04 2.39 2.22 1xxhG1 GLN 21 HE21 0.02 0.69 0.16 -0.04 6.97 7.80 1xxhG1 GLN 21 HE22 -0.02 0.11 0.08 -0.04 7.69 7.82 1xxhG1 GLU 22 H 0.08 0.18 -0.07 -0.55 8.60 8.24 1xxhG1 GLU 22 HA 0.02 0.10 0.35 -0.75 4.29 4.00 1xxhG1 GLU 22 HB2 0.12 -0.03 0.14 -0.04 2.09 2.28 1xxhG1 GLU 22 HB3 0.06 0.09 0.02 -0.04 1.99 2.12 1xxhG1 GLU 22 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 1xxhG1 GLU 22 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1xxhG1 HIS 23 H 0.43 0.16 -0.01 -0.55 8.41 8.45 1xxhG1 HIS 23 HA 0.04 0.07 0.39 -0.75 4.63 4.37 1xxhG1 HIS 23 HB2 0.07 0.07 0.09 -0.04 3.26 3.45 1xxhG1 HIS 23 HB3 0.04 0.01 0.12 -0.04 3.20 3.32 1xxhG1 HIS 23 HD2 0.12 0.02 -0.07 -0.04 6.97 6.99 1xxhG1 HIS 23 HE1 0.05 0.05 0.06 -0.04 7.75 7.86 1xxhG1 VAL 24 H -0.47 0.26 -0.63 -0.55 8.24 6.85 1xxhG1 VAL 24 HA -0.37 0.11 0.64 -0.75 4.13 3.75 1xxhG1 VAL 24 HB -0.29 0.32 0.18 -0.04 2.12 2.29 1xxhG1 VAL 24 HG13 -0.34 -0.01 -0.12 -0.04 0.97 0.46 1xxhG1 VAL 24 HG23 -0.54 -0.04 -0.12 -0.04 0.95 0.21 1xxhG1 LEU 25 H -0.12 0.39 0.15 -0.55 8.37 8.23 1xxhG1 LEU 25 HA 0.04 0.07 0.53 -0.75 4.35 4.23 1xxhG1 LEU 25 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 1xxhG1 LEU 25 HB3 0.16 0.01 0.06 -0.04 1.64 1.83 1xxhG1 LEU 25 HG -0.10 0.07 -0.06 -0.04 1.64 1.50 1xxhG1 LEU 25 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1xxhG1 LEU 25 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.61 1xxhG1 THR 26 H -0.02 0.45 -0.22 -0.55 8.28 7.95 1xxhG1 THR 26 HA 0.02 0.11 0.51 -0.75 4.39 4.28 1xxhG1 THR 26 HB 0.04 0.03 0.02 -0.04 4.32 4.37 1xxhG1 THR 26 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1xxhG1 ALA 27 H 0.01 0.27 -0.17 -0.55 8.40 7.96 1xxhG1 ALA 27 HA 0.08 0.10 0.51 -0.75 4.34 4.28 1xxhG1 ALA 27 HB3 0.18 0.05 0.11 -0.04 1.41 1.71 1xxhG1 LEU 28 H -0.07 0.43 -0.07 -0.55 8.37 8.11 1xxhG1 LEU 28 HA 0.14 0.08 0.37 -0.75 4.35 4.18 1xxhG1 LEU 28 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 1xxhG1 LEU 28 HB3 0.27 -0.00 -0.07 -0.04 1.64 1.80 1xxhG1 LEU 28 HG -0.40 0.03 0.04 -0.04 1.64 1.27 1xxhG1 LEU 28 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1xxhG1 LEU 28 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 1xxhG1 ALA 29 H 0.02 0.26 -0.56 -0.55 8.40 7.57 1xxhG1 ALA 29 HA -0.17 0.03 0.55 -0.75 4.34 4.00 1xxhG1 ALA 29 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 1xxhG1 ASN 30 H 0.02 0.37 -0.28 -0.55 8.53 8.10 1xxhG1 ASN 30 HA 0.01 0.03 0.46 -0.75 4.76 4.51 1xxhG1 ASN 30 HB2 0.03 0.23 0.21 -0.04 2.88 3.31 1xxhG1 ASN 30 HB3 0.06 0.05 0.08 -0.04 2.79 2.93 1xxhG1 ASN 30 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 1xxhG1 ASN 30 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1xxhG1 GLY 31 H 0.07 0.39 -0.29 -0.55 8.43 8.05 1xxhG1 GLY 31 HA2 0.09 0.09 0.54 -0.51 4.01 4.23 1xxhG1 GLY 31 HA3 0.14 0.12 0.23 -0.51 4.01 3.99 1xxhG1 LEU 32 H 0.03 0.35 -0.22 -0.55 8.37 7.98 1xxhG1 LEU 32 HA 0.05 0.10 0.37 -0.75 4.35 4.11 1xxhG1 LEU 32 HB2 -0.08 0.07 0.08 -0.04 1.64 1.66 1xxhG1 LEU 32 HB3 -0.05 -0.08 -0.38 -0.04 1.64 1.08 1xxhG1 LEU 32 HG 0.03 0.02 -0.03 -0.04 1.64 1.61 1xxhG1 LEU 32 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 1xxhG1 LEU 32 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1xxhG1 SER 33 H -0.01 0.36 -0.21 -0.55 8.46 8.05 1xxhG1 SER 33 HA -0.01 0.17 0.64 -0.75 4.49 4.55 1xxhG1 SER 33 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1xxhG1 SER 33 HB3 -0.04 -0.12 0.09 -0.04 3.93 3.82 1xxhG1 LEU 34 H 0.03 0.14 -0.51 -0.55 8.37 7.48 1xxhG1 LEU 34 HA 0.02 0.17 0.79 -0.75 4.35 4.58 1xxhG1 LEU 34 HB2 0.04 0.20 0.14 -0.04 1.64 1.98 1xxhG1 LEU 34 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1xxhG1 LEU 34 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 1xxhG1 LEU 34 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 1xxhG1 LEU 34 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1xxhG1 GLY 35 H 0.04 0.14 -0.60 -0.55 8.43 7.46 1xxhG1 GLY 35 HA2 0.07 0.05 0.25 -0.51 4.01 3.87 1xxhG1 GLY 35 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 1xxhG1 ARG 36 H 0.07 0.34 -0.24 -0.55 8.46 8.08 1xxhG1 ARG 36 HA 0.02 0.19 0.88 -0.75 4.34 4.69 1xxhG1 ARG 36 HB2 0.04 0.05 -0.00 -0.04 1.90 1.95 1xxhG1 ARG 36 HB3 0.10 -0.07 0.18 -0.04 1.80 1.96 1xxhG1 ARG 36 HG2 -0.12 0.03 -0.14 -0.04 1.67 1.39 1xxhG1 ARG 36 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.61 1xxhG1 ARG 36 HD2 0.16 -0.05 -0.00 -0.04 3.22 3.29 1xxhG1 ARG 36 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1xxhG1 ILE 37 H 0.06 0.28 -0.17 -0.55 8.25 7.88 1xxhG1 ILE 37 HA 0.25 0.02 0.55 -0.75 4.18 4.25 1xxhG1 ILE 37 HB 0.02 0.02 0.02 -0.04 1.89 1.90 1xxhG1 ILE 37 HG12 0.09 0.03 -0.16 -0.04 1.49 1.41 1xxhG1 ILE 37 HG13 0.04 0.00 -0.05 -0.04 1.21 1.15 1xxhG1 ILE 37 HG23 0.03 0.06 -0.10 -0.04 0.93 0.87 1xxhG1 ILE 37 HD13 0.09 0.01 -0.25 -0.04 0.88 0.69 1xxhG1 HIS 38 H 0.32 0.05 0.10 -0.55 8.41 8.34 1xxhG1 HIS 38 HA -0.13 0.17 0.64 -0.75 4.63 4.55 1xxhG1 HIS 38 HB2 -0.70 -0.01 0.04 -0.04 3.26 2.55 1xxhG1 HIS 38 HB3 -0.57 -0.04 0.16 -0.04 3.20 2.71 1xxhG1 HIS 38 HD2 -0.27 0.03 0.00 -0.04 6.97 6.69 1xxhG1 HIS 38 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1xxhG1 HIS 39 H -0.88 0.15 0.19 -0.55 8.41 7.32 1xxhG1 HIS 39 HA 0.05 0.17 0.60 -0.75 4.63 4.70 1xxhG1 HIS 39 HB2 0.08 0.03 0.04 -0.04 3.26 3.36 1xxhG1 HIS 39 HB3 0.06 0.08 0.13 -0.04 3.20 3.42 1xxhG1 HIS 39 HD2 0.00 0.13 0.13 -0.04 6.97 7.19 1xxhG1 HIS 39 HE1 -0.06 -0.02 0.06 -0.04 7.75 7.69 1xxhG1 ALA 40 H -0.24 0.14 0.08 -0.55 8.40 7.84 1xxhG1 ALA 40 HA 0.20 0.32 1.02 -0.75 4.34 5.12 1xxhG1 ALA 40 HB3 0.06 0.04 -0.04 -0.04 1.41 1.44 1xxhG1 TYR 41 H 0.24 0.73 0.45 -0.55 8.29 9.16 1xxhG1 TYR 41 HA -0.21 0.10 1.05 -0.75 4.56 4.75 1xxhG1 TYR 41 HB2 -0.03 -0.05 0.13 -0.04 3.06 3.07 1xxhG1 TYR 41 HB3 -0.35 0.01 0.04 -0.04 2.98 2.64 1xxhG1 TYR 41 HD2 0.13 0.05 -0.13 -0.04 7.15 7.16 1xxhG1 TYR 41 HE2 0.07 0.11 -0.13 -0.04 6.85 6.86 1xxhG1 LEU 42 H -0.27 0.85 0.20 -0.55 8.37 8.60 1xxhG1 LEU 42 HA -0.03 0.23 1.03 -0.75 4.35 4.82 1xxhG1 LEU 42 HB2 -0.09 0.01 -0.26 -0.04 1.64 1.26 1xxhG1 LEU 42 HB3 -0.12 -0.08 -0.04 -0.04 1.64 1.36 1xxhG1 LEU 42 HG 0.01 -0.01 -0.16 -0.04 1.64 1.44 1xxhG1 LEU 42 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1xxhG1 LEU 42 HD23 0.02 -0.02 -0.38 -0.04 0.89 0.47 1xxhG1 PHE 43 H 0.14 0.79 0.32 -0.55 8.34 9.04 1xxhG1 PHE 43 HA 0.13 0.26 1.09 -0.75 4.62 5.34 1xxhG1 PHE 43 HB2 0.05 -0.03 0.29 -0.04 3.15 3.42 1xxhG1 PHE 43 HB3 0.02 -0.05 0.15 -0.04 3.06 3.14 1xxhG1 PHE 43 HD2 0.07 0.04 -0.02 -0.04 7.28 7.34 1xxhG1 PHE 43 HE2 -0.11 0.01 -0.08 -0.04 7.38 7.17 1xxhG1 PHE 43 HZ -0.06 0.04 -0.12 -0.04 7.32 7.13 1xxhG1 SER 44 H 0.11 0.45 0.29 -0.55 8.46 8.77 1xxhG1 SER 44 HA 0.02 0.31 0.98 -0.75 4.49 5.05 1xxhG1 SER 44 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.88 1xxhG1 SER 44 HB3 0.01 -0.03 -0.05 -0.04 3.93 3.83 1xxhG1 GLY 45 H -0.08 0.13 0.28 -0.55 8.43 8.21 1xxhG1 GLY 45 HA2 -0.21 0.01 0.44 -0.51 4.01 3.74 1xxhG1 GLY 45 HA3 -0.10 0.24 0.89 -0.51 4.01 4.54 1xxhG1 THR 46 H -0.04 0.13 0.17 -0.55 8.28 7.98 1xxhG1 THR 46 HA -0.01 0.13 0.54 -0.75 4.39 4.29 1xxhG1 THR 46 HB -0.01 0.08 0.15 -0.04 4.32 4.50 1xxhG1 THR 46 HG23 0.00 -0.19 0.19 -0.04 1.22 1.18 1xxhG1 ARG 47 H -0.00 0.16 0.15 -0.55 8.46 8.22 1xxhG1 ARG 47 HA 0.00 0.10 0.51 -0.75 4.34 4.19 1xxhG1 ARG 47 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 1xxhG1 ARG 47 HB3 0.00 -0.08 -0.07 -0.04 1.80 1.62 1xxhG1 ARG 47 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1xxhG1 ARG 47 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 1xxhG1 ARG 47 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1xxhG1 ARG 47 HD3 0.01 -0.03 0.02 -0.04 3.22 3.19 1xxhG1 GLY 48 H -0.00 0.22 0.19 -0.55 8.43 8.29 1xxhG1 GLY 48 HA2 -0.01 0.11 0.41 -0.51 4.01 4.01 1xxhG1 GLY 48 HA3 -0.01 -0.49 0.48 -0.51 4.01 3.48 1xxhG1 VAL 49 H -0.02 0.13 -0.36 -0.55 8.24 7.44 1xxhG1 VAL 49 HA -0.02 0.14 0.57 -0.75 4.13 4.07 1xxhG1 VAL 49 HB -0.02 0.19 -0.20 -0.04 2.12 2.05 1xxhG1 VAL 49 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.63 1xxhG1 VAL 49 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 1xxhG1 GLY 50 H -0.05 -0.16 -0.02 -0.55 8.43 7.66 1xxhG1 GLY 50 HA2 -0.08 -0.01 0.21 -0.51 4.01 3.62 1xxhG1 GLY 50 HA3 -0.10 0.38 0.85 -0.51 4.01 4.63 1xxhG1 LYS 51 H -0.06 -0.02 0.06 -0.55 8.42 7.84 1xxhG1 LYS 51 HA -0.18 0.19 0.40 -0.75 4.32 3.98 1xxhG1 LYS 51 HB2 -0.01 -0.14 0.12 -0.04 1.87 1.80 1xxhG1 LYS 51 HB3 0.05 0.10 0.05 -0.04 1.79 1.95 1xxhG1 LYS 51 HG2 0.05 0.12 -0.17 -0.04 1.46 1.41 1xxhG1 LYS 51 HG3 -0.01 -0.14 -0.10 -0.04 1.46 1.17 1xxhG1 LYS 51 HD2 0.08 0.42 0.04 -0.04 1.69 2.18 1xxhG1 LYS 51 HD3 0.01 0.06 -0.46 -0.04 1.68 1.25 1xxhG1 LYS 51 HE2 0.03 -0.15 -0.01 -0.04 2.99 2.82 1xxhG1 LYS 51 HE3 0.03 -0.11 -0.15 -0.04 2.99 2.72 1xxhG1 THR 52 H -0.07 0.00 -0.04 -0.55 8.28 7.63 1xxhG1 THR 52 HA -0.08 0.14 0.36 -0.75 4.39 4.07 1xxhG1 THR 52 HB -0.05 -0.04 -0.00 -0.04 4.32 4.19 1xxhG1 THR 52 HG23 -0.03 0.05 -0.13 -0.04 1.22 1.07 1xxhG1 SER 53 H -0.13 -0.07 -0.38 -0.55 8.46 7.34 1xxhG1 SER 53 HA -0.12 0.16 0.32 -0.75 4.49 4.10 1xxhG1 SER 53 HB2 -0.16 0.03 0.08 -0.04 3.95 3.87 1xxhG1 SER 53 HB3 -0.13 0.12 -0.02 -0.04 3.93 3.86 1xxhG1 ILE 54 H -0.35 0.45 -0.15 -0.55 8.25 7.66 1xxhG1 ILE 54 HA -0.55 0.04 0.33 -0.75 4.18 3.25 1xxhG1 ILE 54 HB -0.79 0.08 0.10 -0.04 1.89 1.25 1xxhG1 ILE 54 HG12 -0.42 -0.03 -0.03 -0.04 1.49 0.97 1xxhG1 ILE 54 HG13 -0.32 0.10 0.09 -0.04 1.21 1.04 1xxhG1 ILE 54 HG23 -0.59 -0.01 -0.12 -0.04 0.93 0.17 1xxhG1 ILE 54 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.53 1xxhG1 ALA 55 H -0.54 0.47 -0.17 -0.55 8.40 7.62 1xxhG1 ALA 55 HA -0.15 0.02 0.36 -0.75 4.34 3.82 1xxhG1 ALA 55 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1xxhG1 ARG 56 H -0.16 0.53 -0.33 -0.55 8.46 7.95 1xxhG1 ARG 56 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1xxhG1 ARG 56 HB2 -0.08 0.21 0.12 -0.04 1.90 2.11 1xxhG1 ARG 56 HB3 -0.07 0.05 -0.05 -0.04 1.80 1.69 1xxhG1 ARG 56 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.57 1xxhG1 ARG 56 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.52 1xxhG1 ARG 56 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.07 1xxhG1 ARG 56 HD3 -0.01 0.15 -0.01 -0.04 3.22 3.31 1xxhG1 LEU 57 H -0.22 0.36 -0.25 -0.55 8.37 7.72 1xxhG1 LEU 57 HA -0.01 0.07 0.43 -0.75 4.35 4.09 1xxhG1 LEU 57 HB2 -0.65 0.06 0.09 -0.04 1.64 1.10 1xxhG1 LEU 57 HB3 -0.26 -0.09 -0.07 -0.04 1.64 1.17 1xxhG1 LEU 57 HG -0.23 0.24 -0.12 -0.04 1.64 1.49 1xxhG1 LEU 57 HD13 -0.39 -0.06 -0.37 -0.04 0.93 0.06 1xxhG1 LEU 57 HD23 -0.02 0.09 -0.27 -0.04 0.89 0.65 1xxhG1 LEU 58 H -0.11 0.56 -0.16 -0.55 8.37 8.12 1xxhG1 LEU 58 HA 0.23 0.04 0.38 -0.75 4.35 4.25 1xxhG1 LEU 58 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 1xxhG1 LEU 58 HB3 -0.01 0.16 0.12 -0.04 1.64 1.87 1xxhG1 LEU 58 HG -0.20 0.01 -0.23 -0.04 1.64 1.17 1xxhG1 LEU 58 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.82 1xxhG1 LEU 58 HD23 -0.70 -0.01 -0.07 -0.04 0.89 0.06 1xxhG1 ALA 59 H 0.00 0.51 -0.26 -0.55 8.40 8.11 1xxhG1 ALA 59 HA 0.04 0.07 0.46 -0.75 4.34 4.16 1xxhG1 ALA 59 HB3 0.05 0.03 -0.00 -0.04 1.41 1.45 1xxhG1 LYS 60 H 0.03 0.30 -0.51 -0.55 8.42 7.68 1xxhG1 LYS 60 HA -0.06 0.02 0.47 -0.75 4.32 4.00 1xxhG1 LYS 60 HB2 -0.02 0.26 0.12 -0.04 1.87 2.19 1xxhG1 LYS 60 HB3 0.04 0.15 0.11 -0.04 1.79 2.04 1xxhG1 LYS 60 HG2 -0.03 -0.20 -0.01 -0.04 1.46 1.18 1xxhG1 LYS 60 HG3 -0.08 -0.04 0.07 -0.04 1.46 1.37 1xxhG1 LYS 60 HD2 -0.03 0.07 -0.05 -0.04 1.69 1.64 1xxhG1 LYS 60 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1xxhG1 LYS 60 HE2 -0.03 -0.23 0.00 -0.04 2.99 2.69 1xxhG1 LYS 60 HE3 -0.05 0.14 0.04 -0.04 2.99 3.08 1xxhG1 GLY 61 H 0.07 0.41 -0.13 -0.55 8.43 8.24 1xxhG1 GLY 61 HA2 0.02 -0.06 0.63 -0.51 4.01 4.09 1xxhG1 GLY 61 HA3 0.03 0.27 0.40 -0.51 4.01 4.19 1xxhG1 LEU 62 H 0.06 0.16 -0.36 -0.55 8.37 7.69 1xxhG1 LEU 62 HA 0.16 0.11 0.64 -0.75 4.35 4.50 1xxhG1 LEU 62 HB2 0.10 0.01 0.08 -0.04 1.64 1.78 1xxhG1 LEU 62 HB3 0.17 -0.03 -0.05 -0.04 1.64 1.69 1xxhG1 LEU 62 HG -0.03 0.23 0.02 -0.04 1.64 1.82 1xxhG1 LEU 62 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.58 1xxhG1 LEU 62 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.57 1xxhG1 ASN 63 H 0.09 0.24 -0.34 -0.55 8.53 7.99 1xxhG1 ASN 63 HA 0.14 0.14 0.74 -0.75 4.76 5.03 1xxhG1 ASN 63 HB2 0.05 0.24 0.10 -0.04 2.88 3.24 1xxhG1 ASN 63 HB3 0.07 -0.16 0.15 -0.04 2.79 2.81 1xxhG1 ASN 63 HD21 0.30 0.36 0.13 -0.04 7.03 7.78 1xxhG1 ASN 63 HD22 0.26 0.15 0.07 -0.04 7.74 8.18 1xxhG1 CYS 64 H 0.03 0.20 -0.51 -0.55 8.50 7.67 1xxhG1 CYS 64 HA -0.05 -0.17 0.46 -0.75 4.58 4.08 1xxhG1 CYS 64 HB2 -0.01 0.22 0.25 -0.04 2.97 3.39 1xxhG1 CYS 64 HB3 0.01 0.43 0.14 -0.04 2.97 3.50 1xxhG1 GLU 65 H -0.03 -0.04 0.26 -0.55 8.60 8.24 1xxhG1 GLU 65 HA 0.00 0.17 0.37 -0.75 4.29 4.08 1xxhG1 GLU 65 HB2 -0.02 -0.16 0.18 -0.04 2.09 2.05 1xxhG1 GLU 65 HB3 -0.00 0.11 0.06 -0.04 1.99 2.11 1xxhG1 GLU 65 HG2 0.01 0.15 0.09 -0.04 2.34 2.55 1xxhG1 GLU 65 HG3 -0.01 0.01 0.16 -0.04 2.34 2.46 1xxhG1 THR 66 H -0.01 -0.12 -0.29 -0.55 8.28 7.31 1xxhG1 THR 66 HA -0.00 0.05 0.36 -0.75 4.39 4.04 1xxhG1 THR 66 HB -0.01 -0.24 0.10 -0.04 4.32 4.13 1xxhG1 THR 66 HG23 -0.01 0.08 -0.20 -0.04 1.22 1.05 1xxhG1 GLY 67 H 0.01 0.54 -0.61 -0.55 8.43 7.81 1xxhG1 GLY 67 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 1xxhG1 GLY 67 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 1xxhG1 ILE 68 H 0.06 0.09 0.11 -0.55 8.25 7.96 1xxhG1 ILE 68 HA 0.10 0.24 0.57 -0.75 4.18 4.33 1xxhG1 ILE 68 HB 0.10 -0.04 0.22 -0.04 1.89 2.13 1xxhG1 ILE 68 HG12 0.34 0.16 0.15 -0.04 1.49 2.09 1xxhG1 ILE 68 HG13 0.14 -0.10 0.14 -0.04 1.21 1.36 1xxhG1 ILE 68 HG23 0.10 0.01 -0.05 -0.04 0.93 0.95 1xxhG1 ILE 68 HD13 0.33 -0.01 0.05 -0.04 0.88 1.21 1xxhG1 THR 69 H 0.02 0.66 0.44 -0.55 8.28 8.85 1xxhG1 THR 69 HA -0.03 0.22 0.72 -0.75 4.39 4.55 1xxhG1 THR 69 HB -0.01 0.15 -0.35 -0.04 4.32 4.06 1xxhG1 THR 69 HG23 -0.02 0.04 -0.20 -0.04 1.22 1.00 1xxhG1 ALA 70 H -0.11 0.21 0.05 -0.55 8.40 8.01 1xxhG1 ALA 70 HA -0.44 0.14 0.53 -0.75 4.34 3.81 1xxhG1 ALA 70 HB3 -0.26 0.00 0.11 -0.04 1.41 1.23 1xxhG1 THR 71 H -0.11 0.03 -0.51 -0.55 8.28 7.14 1xxhG1 THR 71 HA -0.08 0.14 0.75 -0.75 4.39 4.44 1xxhG1 THR 71 HB -0.03 0.05 0.03 -0.04 4.32 4.33 1xxhG1 THR 71 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 1xxhG1 PRO 72 HA -0.01 -0.03 0.40 -0.51 4.44 4.29 1xxhG1 PRO 72 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 1xxhG1 PRO 72 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 1xxhG1 PRO 72 HG2 0.10 0.10 -0.09 -0.04 2.03 2.10 1xxhG1 PRO 72 HG3 0.03 0.05 -0.22 -0.04 2.03 1.84 1xxhG1 PRO 72 HD2 0.07 0.05 0.02 -0.04 3.68 3.78 1xxhG1 PRO 72 HD3 -0.07 0.17 -0.38 -0.04 3.65 3.33 1xxhG1 CYS 73 H -0.02 0.04 0.23 -0.55 8.50 8.21 1xxhG1 CYS 73 HA -0.01 0.19 0.40 -0.75 4.58 4.41 1xxhG1 CYS 73 HB2 -0.01 0.09 0.12 -0.04 2.97 3.13 1xxhG1 CYS 73 HB3 -0.01 0.09 0.19 -0.04 2.97 3.19 1xxhG1 GLY 74 H -0.03 -0.07 -0.23 -0.55 8.43 7.56 1xxhG1 GLY 74 HA2 -0.03 0.01 0.22 -0.51 4.01 3.70 1xxhG1 GLY 74 HA3 -0.02 0.27 0.43 -0.51 4.01 4.19 1xxhG1 VAL 75 H -0.03 -0.11 -0.30 -0.55 8.24 7.25 1xxhG1 VAL 75 HA -0.03 0.30 0.90 -0.75 4.13 4.55 1xxhG1 VAL 75 HB -0.02 0.00 0.08 -0.04 2.12 2.15 1xxhG1 VAL 75 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 1xxhG1 VAL 75 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1xxhG1 CYS 76 H -0.04 -0.13 0.09 -0.55 8.50 7.88 1xxhG1 CYS 76 HA -0.02 0.25 0.61 -0.75 4.58 4.66 1xxhG1 CYS 76 HB2 -0.02 0.14 0.21 -0.04 2.97 3.26 1xxhG1 CYS 76 HB3 -0.03 0.02 0.20 -0.04 2.97 3.12 1xxhG1 ASP 77 H -0.02 0.22 0.19 -0.55 8.40 8.24 1xxhG1 ASP 77 HA -0.02 0.16 0.38 -0.75 4.63 4.40 1xxhG1 ASP 77 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1xxhG1 ASP 77 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1xxhG1 ASN 78 H -0.08 0.04 -0.14 -0.55 8.53 7.81 1xxhG1 ASN 78 HA -0.50 0.10 0.45 -0.75 4.76 4.06 1xxhG1 ASN 78 HB2 -0.15 -0.24 0.15 -0.04 2.88 2.60 1xxhG1 ASN 78 HB3 -0.41 0.15 -0.08 -0.04 2.79 2.41 1xxhG1 ASN 78 HD21 0.14 -0.00 -0.02 -0.04 7.03 7.10 1xxhG1 ASN 78 HD22 0.01 0.89 0.19 -0.04 7.74 8.79 1xxhG1 CYS 79 H -0.14 -0.04 -0.26 -0.55 8.50 7.52 1xxhG1 CYS 79 HA -0.16 0.14 0.42 -0.75 4.58 4.23 1xxhG1 CYS 79 HB2 -0.07 -0.18 0.07 -0.04 2.97 2.74 1xxhG1 CYS 79 HB3 -0.06 0.21 -0.23 -0.04 2.97 2.84 1xxhG1 ARG 80 H -0.08 0.44 -0.24 -0.55 8.46 8.03 1xxhG1 ARG 80 HA -0.05 0.14 0.38 -0.75 4.34 4.06 1xxhG1 ARG 80 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 1xxhG1 ARG 80 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.69 1xxhG1 ARG 80 HG2 -0.04 0.09 -0.07 -0.04 1.67 1.61 1xxhG1 ARG 80 HG3 -0.04 0.19 -0.34 -0.04 1.67 1.44 1xxhG1 ARG 80 HD2 -0.02 -0.07 -0.11 -0.04 3.22 2.98 1xxhG1 ARG 80 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1xxhG1 GLU 81 H -0.08 0.51 -0.20 -0.55 8.60 8.29 1xxhG1 GLU 81 HA 0.02 0.07 0.40 -0.75 4.29 4.02 1xxhG1 GLU 81 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 1xxhG1 GLU 81 HB3 0.23 -0.04 -0.33 -0.04 1.99 1.81 1xxhG1 GLU 81 HG2 0.08 0.10 0.04 -0.04 2.34 2.52 1xxhG1 GLU 81 HG3 0.04 -0.05 0.03 -0.04 2.34 2.33 1xxhG1 ILE 82 H -0.19 0.45 -0.27 -0.55 8.25 7.69 1xxhG1 ILE 82 HA 0.06 -0.01 0.40 -0.75 4.18 3.87 1xxhG1 ILE 82 HB -0.16 0.09 0.11 -0.04 1.89 1.90 1xxhG1 ILE 82 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 1xxhG1 ILE 82 HG13 -0.77 0.09 0.07 -0.04 1.21 0.56 1xxhG1 ILE 82 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.68 1xxhG1 ILE 82 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.46 1xxhG1 GLU 83 H -0.06 0.33 -0.34 -0.55 8.60 7.99 1xxhG1 GLU 83 HA -0.03 0.06 0.41 -0.75 4.29 3.98 1xxhG1 GLU 83 HB2 -0.04 0.00 0.08 -0.04 2.09 2.09 1xxhG1 GLU 83 HB3 -0.04 0.11 0.16 -0.04 1.99 2.18 1xxhG1 GLU 83 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1xxhG1 GLU 83 HG3 -0.04 0.01 -0.27 -0.04 2.34 2.00 1xxhG1 GLN 84 H -0.02 0.33 -0.22 -0.55 8.47 8.02 1xxhG1 GLN 84 HA -0.01 0.06 0.41 -0.75 4.36 4.06 1xxhG1 GLN 84 HB2 -0.00 0.17 0.19 -0.04 2.15 2.47 1xxhG1 GLN 84 HB3 0.01 -0.11 -0.02 -0.04 2.02 1.87 1xxhG1 GLN 84 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 1xxhG1 GLN 84 HG3 -0.01 0.00 0.08 -0.04 2.39 2.42 1xxhG1 GLN 84 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1xxhG1 GLN 84 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.62 1xxhG1 GLY 85 H 0.01 0.17 -0.81 -0.55 8.43 7.25 1xxhG1 GLY 85 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1xxhG1 GLY 85 HA3 0.01 0.06 0.53 -0.51 4.01 4.09 1xxhG1 ARG 86 H 0.04 0.31 -0.24 -0.55 8.46 8.01 1xxhG1 ARG 86 HA 0.03 0.21 0.81 -0.75 4.34 4.64 1xxhG1 ARG 86 HB2 0.02 0.03 -0.08 -0.04 1.90 1.83 1xxhG1 ARG 86 HB3 0.04 -0.08 0.19 -0.04 1.80 1.91 1xxhG1 ARG 86 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1xxhG1 ARG 86 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1xxhG1 ARG 86 HD2 0.01 0.16 -0.31 -0.04 3.22 3.04 1xxhG1 ARG 86 HD3 0.00 0.02 -0.11 -0.04 3.22 3.09 1xxhG1 PHE 87 H 0.15 0.28 -0.29 -0.55 8.34 7.93 1xxhG1 PHE 87 HA -0.02 0.12 0.80 -0.75 4.62 4.76 1xxhG1 PHE 87 HB2 -0.01 -0.03 -0.44 -0.04 3.15 2.62 1xxhG1 PHE 87 HB3 -0.02 0.07 -0.01 -0.04 3.06 3.06 1xxhG1 PHE 87 HD2 -0.01 0.10 -0.06 -0.04 7.28 7.27 1xxhG1 PHE 87 HE2 0.01 0.09 -0.00 -0.04 7.38 7.44 1xxhG1 PHE 87 HZ 0.00 -0.01 0.05 -0.04 7.32 7.33 1xxhG1 VAL 88 H -0.29 0.17 0.10 -0.55 8.24 7.67 1xxhG1 VAL 88 HA -0.19 0.14 0.30 -0.75 4.13 3.63 1xxhG1 VAL 88 HB -0.16 0.05 0.09 -0.04 2.12 2.07 1xxhG1 VAL 88 HG13 -0.39 -0.01 -0.05 -0.04 0.97 0.48 1xxhG1 VAL 88 HG23 -0.15 0.02 0.01 -0.04 0.95 0.79 1xxhG1 ASP 89 H -1.45 -0.00 -0.38 -0.55 8.40 6.02 1xxhG1 ASP 89 HA -0.28 0.30 0.95 -0.75 4.63 4.85 1xxhG1 ASP 89 HB2 -0.56 -0.04 0.13 -0.04 2.71 2.19 1xxhG1 ASP 89 HB3 -0.09 0.22 0.33 -0.04 2.70 3.12 1xxhG1 LEU 90 H -0.16 0.47 -0.35 -0.55 8.37 7.79 1xxhG1 LEU 90 HA 0.01 0.29 0.89 -0.75 4.35 4.78 1xxhG1 LEU 90 HB2 0.33 -0.05 -0.07 -0.04 1.64 1.81 1xxhG1 LEU 90 HB3 0.17 -0.00 0.15 -0.04 1.64 1.92 1xxhG1 LEU 90 HG 0.04 -0.03 -0.08 -0.04 1.64 1.53 1xxhG1 LEU 90 HD13 0.06 0.02 -0.16 -0.04 0.93 0.80 1xxhG1 LEU 90 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 1xxhG1 ILE 91 H -0.28 0.62 0.03 -0.55 8.25 8.07 1xxhG1 ILE 91 HA -0.13 0.10 0.65 -0.75 4.18 4.04 1xxhG1 ILE 91 HB -0.85 0.02 0.15 -0.04 1.89 1.16 1xxhG1 ILE 91 HG12 -0.23 0.01 -0.06 -0.04 1.49 1.16 1xxhG1 ILE 91 HG13 -0.41 0.01 -0.11 -0.04 1.21 0.65 1xxhG1 ILE 91 HG23 -0.12 -0.02 -0.20 -0.04 0.93 0.56 1xxhG1 ILE 91 HD13 -0.49 0.01 -0.03 -0.04 0.88 0.33 1xxhG1 GLU 92 H -0.03 0.27 0.24 -0.55 8.60 8.53 1xxhG1 GLU 92 HA 0.04 0.13 0.78 -0.75 4.29 4.49 1xxhG1 GLU 92 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1xxhG1 GLU 92 HB3 0.02 -0.06 0.01 -0.04 1.99 1.93 1xxhG1 GLU 92 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.28 1xxhG1 GLU 92 HG3 0.01 0.12 -0.05 -0.04 2.34 2.38 1xxhG1 ILE 93 H 0.07 0.63 0.29 -0.55 8.25 8.70 1xxhG1 ILE 93 HA 0.04 0.17 0.93 -0.75 4.18 4.57 1xxhG1 ILE 93 HB 0.11 -0.03 -0.02 -0.04 1.89 1.92 1xxhG1 ILE 93 HG12 0.07 0.03 -0.18 -0.04 1.49 1.38 1xxhG1 ILE 93 HG13 0.11 0.05 -0.52 -0.04 1.21 0.81 1xxhG1 ILE 93 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 1xxhG1 ILE 93 HD13 0.21 0.01 -0.15 -0.04 0.88 0.91 1xxhG1 ASP 94 H 0.02 0.23 0.07 -0.55 8.40 8.17 1xxhG1 ASP 94 HA 0.03 0.13 1.01 -0.75 4.63 5.04 1xxhG1 ASP 94 HB2 0.02 0.09 -0.04 -0.04 2.71 2.74 1xxhG1 ASP 94 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 1xxhG1 ALA 95 H 0.01 0.43 0.11 -0.55 8.40 8.40 1xxhG1 ALA 95 HA -0.04 0.09 0.47 -0.75 4.34 4.11 1xxhG1 ALA 95 HB3 -0.06 0.10 -0.11 -0.04 1.41 1.31 1xxhG1 ALA 96 H -0.01 0.11 -0.04 -0.55 8.40 7.92 1xxhG1 ALA 96 HA -0.05 0.13 0.37 -0.75 4.34 4.04 1xxhG1 ALA 96 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 1xxhG1 SER 97 H -0.01 0.08 -1.09 -0.55 8.46 6.90 1xxhG1 SER 97 HA -0.00 0.06 0.55 -0.75 4.49 4.34 1xxhG1 SER 97 HB2 0.00 -0.03 0.02 -0.04 3.95 3.91 1xxhG1 SER 97 HB3 -0.00 0.34 0.08 -0.04 3.93 4.31 1xxhG1 ARG 98 H -0.01 0.13 0.18 -0.55 8.46 8.21 1xxhG1 ARG 98 HA -0.02 0.29 0.87 -0.75 4.34 4.73 1xxhG1 ARG 98 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1xxhG1 ARG 98 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 1xxhG1 ARG 98 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 1xxhG1 ARG 98 HG3 -0.02 0.09 -0.19 -0.04 1.67 1.52 1xxhG1 ARG 98 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1xxhG1 ARG 98 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 1xxhG1 THR 99 H -0.01 -0.01 0.05 -0.55 8.28 7.76 1xxhG1 THR 99 HA -0.01 0.31 1.00 -0.75 4.39 4.94 1xxhG1 THR 99 HB -0.00 0.00 0.03 -0.04 4.32 4.31 1xxhG1 THR 99 HG23 -0.00 0.02 0.08 -0.04 1.22 1.28 1xxhG1 LYS 100 H -0.01 0.05 -0.08 -0.55 8.42 7.83 1xxhG1 LYS 100 HA -0.00 0.19 0.80 -0.75 4.32 4.56 1xxhG1 LYS 100 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1xxhG1 LYS 100 HB3 0.00 -0.02 0.21 -0.04 1.79 1.94 1xxhG1 LYS 100 HG2 0.00 0.08 0.02 -0.04 1.46 1.51 1xxhG1 LYS 100 HG3 0.00 -0.08 -0.06 -0.04 1.46 1.29 1xxhG1 LYS 100 HD2 0.00 -0.04 0.04 -0.04 1.69 1.66 1xxhG1 LYS 100 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 1xxhG1 LYS 100 HE2 0.00 0.05 0.01 -0.04 2.99 3.00 1xxhG1 LYS 100 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1xxhG1 VAL 101 H -0.01 0.16 -0.69 -0.55 8.24 7.15 1xxhG1 VAL 101 HA -0.02 0.17 0.36 -0.75 4.13 3.89 1xxhG1 VAL 101 HB -0.03 -0.00 0.02 -0.04 2.12 2.06 1xxhG1 VAL 101 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.95 1xxhG1 VAL 101 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.74 1xxhG1 GLU 102 H -0.01 0.12 -0.36 -0.55 8.60 7.81 1xxhG1 GLU 102 HA -0.00 0.20 0.73 -0.75 4.29 4.46 1xxhG1 GLU 102 HB2 -0.01 0.05 0.01 -0.04 2.09 2.09 1xxhG1 GLU 102 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1xxhG1 GLU 102 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 1xxhG1 GLU 102 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1xxhG1 ASP 103 H 0.00 0.07 -0.08 -0.55 8.40 7.85 1xxhG1 ASP 103 HA 0.02 0.11 0.48 -0.75 4.63 4.48 1xxhG1 ASP 103 HB2 0.01 0.02 0.17 -0.04 2.71 2.86 1xxhG1 ASP 103 HB3 0.01 0.07 0.05 -0.04 2.70 2.80 1xxhG1 THR 104 H 0.01 0.53 -0.22 -0.55 8.28 8.05 1xxhG1 THR 104 HA 0.03 0.06 0.39 -0.75 4.39 4.12 1xxhG1 THR 104 HB -0.01 0.04 0.02 -0.04 4.32 4.33 1xxhG1 THR 104 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 1xxhG1 ARG 105 H 0.01 0.08 -0.63 -0.55 8.46 7.37 1xxhG1 ARG 105 HA 0.02 0.06 0.59 -0.75 4.34 4.26 1xxhG1 ARG 105 HB2 -0.00 0.12 0.16 -0.04 1.90 2.14 1xxhG1 ARG 105 HB3 0.01 0.04 0.15 -0.04 1.80 1.96 1xxhG1 ARG 105 HG2 0.06 0.05 -0.04 -0.04 1.67 1.69 1xxhG1 ARG 105 HG3 0.07 -0.11 0.05 -0.04 1.67 1.64 1xxhG1 ARG 105 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1xxhG1 ARG 105 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1xxhG1 ASP 106 H 0.03 0.34 -0.23 -0.55 8.40 8.00 1xxhG1 ASP 106 HA 0.04 0.13 0.62 -0.75 4.63 4.66 1xxhG1 ASP 106 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 1xxhG1 ASP 106 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 1xxhG1 LEU 107 H 0.05 0.50 0.04 -0.55 8.37 8.41 1xxhG1 LEU 107 HA 0.09 0.12 0.30 -0.75 4.35 4.11 1xxhG1 LEU 107 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 1xxhG1 LEU 107 HB3 0.17 0.02 -0.08 -0.04 1.64 1.71 1xxhG1 LEU 107 HG 0.04 0.06 0.15 -0.04 1.64 1.85 1xxhG1 LEU 107 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1xxhG1 LEU 107 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1xxhG1 LEU 108 H 0.07 0.17 -0.52 -0.55 8.37 7.55 1xxhG1 LEU 108 HA 0.06 0.10 0.34 -0.75 4.35 4.09 1xxhG1 LEU 108 HB2 0.03 0.07 -0.03 -0.04 1.64 1.66 1xxhG1 LEU 108 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 1xxhG1 LEU 108 HG 0.08 0.00 -0.03 -0.04 1.64 1.65 1xxhG1 LEU 108 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1xxhG1 LEU 108 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.83 1xxhG1 ASP 109 H 0.05 0.20 -0.58 -0.55 8.40 7.52 1xxhG1 ASP 109 HA 0.03 0.05 0.56 -0.75 4.63 4.51 1xxhG1 ASP 109 HB2 0.05 0.10 0.21 -0.04 2.71 3.03 1xxhG1 ASP 109 HB3 0.04 -0.08 0.09 -0.04 2.70 2.71 1xxhG1 ASN 110 H 0.06 0.27 -0.61 -0.55 8.53 7.70 1xxhG1 ASN 110 HA 0.08 0.13 0.75 -0.75 4.76 4.97 1xxhG1 ASN 110 HB2 0.06 -0.04 0.06 -0.04 2.88 2.93 1xxhG1 ASN 110 HB3 0.07 -0.04 0.03 -0.04 2.79 2.82 1xxhG1 ASN 110 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.87 1xxhG1 ASN 110 HD22 0.04 -0.06 -0.11 -0.04 7.74 7.57 1xxhG1 VAL 111 H 0.03 0.14 -0.13 -0.55 8.24 7.73 1xxhG1 VAL 111 HA 0.05 0.09 0.48 -0.75 4.13 4.00 1xxhG1 VAL 111 HB -0.36 -0.03 0.01 -0.04 2.12 1.70 1xxhG1 VAL 111 HG13 -0.46 -0.00 -0.25 -0.04 0.97 0.21 1xxhG1 VAL 111 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.78 1xxhG1 GLN 112 H 0.18 0.16 0.10 -0.55 8.47 8.37 1xxhG1 GLN 112 HA 0.13 0.09 0.70 -0.75 4.36 4.52 1xxhG1 GLN 112 HB2 0.08 -0.00 0.16 -0.04 2.15 2.35 1xxhG1 GLN 112 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1xxhG1 GLN 112 HG2 0.07 0.01 -0.04 -0.04 2.40 2.39 1xxhG1 GLN 112 HG3 0.10 0.07 0.03 -0.04 2.39 2.55 1xxhG1 GLN 112 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.87 1xxhG1 GLN 112 HE22 0.02 0.04 0.03 -0.04 7.69 7.73 1xxhG1 TYR 113 H 0.43 0.20 0.08 -0.55 8.29 8.44 1xxhG1 TYR 113 HA 0.09 0.13 0.27 -0.75 4.56 4.31 1xxhG1 TYR 113 HB2 0.06 -0.05 0.03 -0.04 3.06 3.06 1xxhG1 TYR 113 HB3 0.09 0.04 0.12 -0.04 2.98 3.18 1xxhG1 TYR 113 HD2 0.05 -0.02 0.08 -0.04 7.15 7.22 1xxhG1 TYR 113 HE2 0.03 0.05 0.03 -0.04 6.85 6.92 1xxhG1 ALA 114 H 0.13 0.02 -0.54 -0.55 8.40 7.46 1xxhG1 ALA 114 HA 0.04 0.28 0.95 -0.75 4.34 4.86 1xxhG1 ALA 114 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1xxhG1 PRO 115 HA -0.03 -0.04 0.34 -0.51 4.44 4.20 1xxhG1 PRO 115 HB2 -0.06 0.15 -0.11 -0.04 2.28 2.21 1xxhG1 PRO 115 HB3 -0.01 -0.15 -0.26 -0.04 2.02 1.56 1xxhG1 PRO 115 HG2 -0.02 0.14 -0.21 -0.04 2.03 1.89 1xxhG1 PRO 115 HG3 0.09 0.07 -0.05 -0.04 2.03 2.09 1xxhG1 PRO 115 HD2 -0.17 0.07 0.15 -0.04 3.68 3.69 1xxhG1 PRO 115 HD3 0.06 0.30 0.13 -0.04 3.65 4.10 1xxhG1 ALA 116 H -0.10 -0.02 0.11 -0.55 8.40 7.84 1xxhG1 ALA 116 HA -0.05 0.25 0.78 -0.75 4.34 4.56 1xxhG1 ALA 116 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.29 1xxhG1 ARG 117 H -0.13 -0.12 0.05 -0.55 8.46 7.70 1xxhG1 ARG 117 HA -0.01 0.27 0.92 -0.75 4.34 4.76 1xxhG1 ARG 117 HB2 -0.07 0.04 -0.07 -0.04 1.90 1.75 1xxhG1 ARG 117 HB3 -0.19 -0.16 0.11 -0.04 1.80 1.52 1xxhG1 ARG 117 HG2 0.28 -0.07 -0.03 -0.04 1.67 1.80 1xxhG1 ARG 117 HG3 0.22 0.01 -0.25 -0.04 1.67 1.61 1xxhG1 ARG 117 HD2 0.07 -0.06 -0.00 -0.04 3.22 3.19 1xxhG1 ARG 117 HD3 0.04 0.12 0.11 -0.04 3.22 3.44 1xxhG1 GLY 118 H 0.02 -0.07 0.11 -0.55 8.43 7.94 1xxhG1 GLY 118 HA2 0.13 0.17 0.56 -0.51 4.01 4.35 1xxhG1 GLY 118 HA3 0.27 0.01 0.38 -0.51 4.01 4.16 1xxhG1 ARG 119 H 0.00 0.14 0.14 -0.55 8.46 8.19 1xxhG1 ARG 119 HA -0.17 0.18 0.57 -0.75 4.34 4.17 1xxhG1 ARG 119 HB2 -0.46 0.02 0.12 -0.04 1.90 1.53 1xxhG1 ARG 119 HB3 -0.17 -0.01 0.08 -0.04 1.80 1.66 1xxhG1 ARG 119 HG2 -0.05 -0.09 0.10 -0.04 1.67 1.59 1xxhG1 ARG 119 HG3 -0.75 0.02 -0.20 -0.04 1.67 0.69 1xxhG1 ARG 119 HD2 0.11 0.17 0.06 -0.04 3.22 3.52 1xxhG1 ARG 119 HD3 -0.26 -0.04 0.02 -0.04 3.22 2.90 1xxhG1 PHE 120 H 0.12 -0.00 -0.18 -0.55 8.34 7.72 1xxhG1 PHE 120 HA 0.11 0.29 0.77 -0.75 4.62 5.04 1xxhG1 PHE 120 HB2 0.10 -0.09 -0.10 -0.04 3.15 3.02 1xxhG1 PHE 120 HB3 0.09 0.01 -0.23 -0.04 3.06 2.89 1xxhG1 PHE 120 HD2 0.09 -0.02 -0.18 -0.04 7.28 7.13 1xxhG1 PHE 120 HE2 0.08 -0.01 -0.01 -0.04 7.38 7.40 1xxhG1 PHE 120 HZ 0.08 0.01 -0.02 -0.04 7.32 7.34 1xxhG1 LYS 121 H 0.22 1.17 0.24 -0.55 8.42 9.51 1xxhG1 LYS 121 HA 0.03 -0.01 0.76 -0.75 4.32 4.35 1xxhG1 LYS 121 HB2 0.10 0.17 0.10 -0.04 1.87 2.20 1xxhG1 LYS 121 HB3 0.14 -0.01 0.25 -0.04 1.79 2.12 1xxhG1 LYS 121 HG2 -0.02 -0.23 -0.02 -0.04 1.46 1.15 1xxhG1 LYS 121 HG3 0.04 0.18 -0.09 -0.04 1.46 1.56 1xxhG1 LYS 121 HD2 -0.12 -0.01 -0.10 -0.04 1.69 1.42 1xxhG1 LYS 121 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 1xxhG1 LYS 121 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1xxhG1 LYS 121 HE3 -0.24 -0.01 0.02 -0.04 2.99 2.72 1xxhG1 VAL 122 H 0.09 0.41 0.17 -0.55 8.24 8.36 1xxhG1 VAL 122 HA 0.08 0.16 0.74 -0.75 4.13 4.36 1xxhG1 VAL 122 HB 0.09 -0.01 0.12 -0.04 2.12 2.28 1xxhG1 VAL 122 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 1xxhG1 VAL 122 HG23 0.12 0.01 -0.09 -0.04 0.95 0.94 1xxhG1 TYR 123 H 0.12 0.66 0.41 -0.55 8.29 8.93 1xxhG1 TYR 123 HA 0.01 0.26 0.94 -0.75 4.56 5.01 1xxhG1 TYR 123 HB2 -0.17 -0.01 0.16 -0.04 3.06 2.99 1xxhG1 TYR 123 HB3 0.12 -0.07 -0.02 -0.04 2.98 2.96 1xxhG1 TYR 123 HD2 -0.11 0.01 -0.15 -0.04 7.15 6.87 1xxhG1 TYR 123 HE2 -0.07 0.09 -0.10 -0.04 6.85 6.73 1xxhG1 LEU 124 H 0.10 0.58 0.12 -0.55 8.37 8.62 1xxhG1 LEU 124 HA 0.17 0.35 1.08 -0.75 4.35 5.19 1xxhG1 LEU 124 HB2 0.08 0.03 -0.15 -0.04 1.64 1.56 1xxhG1 LEU 124 HB3 0.06 -0.04 0.07 -0.04 1.64 1.70 1xxhG1 LEU 124 HG 0.04 -0.00 -0.13 -0.04 1.64 1.52 1xxhG1 LEU 124 HD13 0.05 -0.04 -0.25 -0.04 0.93 0.66 1xxhG1 LEU 124 HD23 0.12 0.03 -0.10 -0.04 0.89 0.90 1xxhG1 ILE 125 H 0.19 0.46 0.21 -0.55 8.25 8.56 1xxhG1 ILE 125 HA 0.11 0.21 0.93 -0.75 4.18 4.67 1xxhG1 ILE 125 HB 0.14 -0.08 0.14 -0.04 1.89 2.05 1xxhG1 ILE 125 HG12 0.17 0.01 -0.12 -0.04 1.49 1.51 1xxhG1 ILE 125 HG13 0.25 0.04 -0.15 -0.04 1.21 1.30 1xxhG1 ILE 125 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 1xxhG1 ILE 125 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 1xxhG1 ASP 126 H 0.07 0.71 0.42 -0.55 8.40 9.05 1xxhG1 ASP 126 HA 0.08 0.05 0.73 -0.75 4.63 4.74 1xxhG1 ASP 126 HB2 0.04 -0.07 0.21 -0.04 2.71 2.84 1xxhG1 ASP 126 HB3 0.05 -0.06 0.04 -0.04 2.70 2.68 1xxhG1 GLU 127 H 0.10 0.13 0.08 -0.55 8.60 8.37 1xxhG1 GLU 127 HA 0.23 -0.08 0.46 -0.75 4.29 4.15 1xxhG1 GLU 127 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 1xxhG1 GLU 127 HB3 0.09 0.02 0.15 -0.04 1.99 2.22 1xxhG1 GLU 127 HG2 0.08 -0.06 -0.11 -0.04 2.34 2.21 1xxhG1 GLU 127 HG3 0.06 0.06 -0.04 -0.04 2.34 2.38 1xxhG1 VAL 128 H 0.17 0.53 0.05 -0.55 8.24 8.45 1xxhG1 VAL 128 HA 0.08 0.11 0.28 -0.75 4.13 3.85 1xxhG1 VAL 128 HB 0.12 0.03 -0.00 -0.04 2.12 2.23 1xxhG1 VAL 128 HG13 0.16 0.03 -0.14 -0.04 0.97 0.98 1xxhG1 VAL 128 HG23 0.16 0.02 -0.12 -0.04 0.95 0.97 1xxhG1 HIS 129 H 0.48 0.00 -0.22 -0.55 8.41 8.12 1xxhG1 HIS 129 HA 0.36 0.14 0.24 -0.75 4.63 4.61 1xxhG1 HIS 129 HB2 0.11 0.13 -0.09 -0.04 3.26 3.37 1xxhG1 HIS 129 HB3 0.09 -0.05 -0.07 -0.04 3.20 3.12 1xxhG1 HIS 129 HD2 0.06 0.06 -0.08 -0.04 6.97 6.97 1xxhG1 HIS 129 HE1 0.04 -0.06 0.01 -0.04 7.75 7.70 1xxhG1 MET 130 H -0.15 0.21 -0.82 -0.55 8.47 7.16 1xxhG1 MET 130 HA -0.18 0.16 0.60 -0.75 4.52 4.36 1xxhG1 MET 130 HB2 -0.16 0.10 -0.13 -0.04 2.15 1.91 1xxhG1 MET 130 HB3 -0.15 0.07 -0.02 -0.04 2.03 1.89 1xxhG1 MET 130 HG2 -0.35 0.05 -0.08 -0.04 2.63 2.21 1xxhG1 MET 130 HG3 -1.00 -0.17 -0.15 -0.04 2.56 1.20 1xxhG1 MET 130 HE3 -0.05 0.05 0.02 -0.04 2.10 2.08 1xxhG1 LEU 131 H -0.26 0.41 -0.30 -0.55 8.37 7.67 1xxhG1 LEU 131 HA -0.28 0.02 0.53 -0.75 4.35 3.87 1xxhG1 LEU 131 HB2 -1.28 0.07 0.04 -0.04 1.64 0.43 1xxhG1 LEU 131 HB3 -0.66 -0.08 -0.05 -0.04 1.64 0.81 1xxhG1 LEU 131 HG -0.13 0.03 0.07 -0.04 1.64 1.57 1xxhG1 LEU 131 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1xxhG1 LEU 131 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1xxhG1 SER 132 H -0.23 0.07 0.16 -0.55 8.46 7.91 1xxhG1 SER 132 HA -0.10 0.18 0.43 -0.75 4.49 4.26 1xxhG1 SER 132 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.01 1xxhG1 SER 132 HB3 -0.07 0.15 0.17 -0.04 3.93 4.14 1xxhG1 ARG 133 H 0.05 0.20 0.18 -0.55 8.46 8.34 1xxhG1 ARG 133 HA 0.35 0.13 0.42 -0.75 4.34 4.48 1xxhG1 ARG 133 HB2 0.13 0.07 0.14 -0.04 1.90 2.20 1xxhG1 ARG 133 HB3 0.10 -0.03 0.15 -0.04 1.80 1.98 1xxhG1 ARG 133 HG2 0.12 0.01 -0.32 -0.04 1.67 1.43 1xxhG1 ARG 133 HG3 0.10 0.02 0.04 -0.04 1.67 1.79 1xxhG1 ARG 133 HD2 0.07 0.02 0.01 -0.04 3.22 3.28 1xxhG1 ARG 133 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.24 1xxhG1 HIS 134 H 0.14 0.01 -0.29 -0.55 8.41 7.73 1xxhG1 HIS 134 HA 0.02 0.13 0.40 -0.75 4.63 4.42 1xxhG1 HIS 134 HB2 -0.01 -0.06 0.10 -0.04 3.26 3.25 1xxhG1 HIS 134 HB3 -0.02 0.04 0.01 -0.04 3.20 3.19 1xxhG1 HIS 134 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.94 1xxhG1 HIS 134 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 1xxhG1 SER 135 H 0.01 0.04 -0.13 -0.55 8.46 7.84 1xxhG1 SER 135 HA -0.02 0.13 0.39 -0.75 4.49 4.25 1xxhG1 SER 135 HB2 -0.17 -0.03 0.03 -0.04 3.95 3.73 1xxhG1 SER 135 HB3 -0.07 0.06 0.00 -0.04 3.93 3.89 1xxhG1 PHE 136 H -0.03 0.46 -0.39 -0.55 8.34 7.83 1xxhG1 PHE 136 HA -0.03 0.04 0.34 -0.75 4.62 4.21 1xxhG1 PHE 136 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 1xxhG1 PHE 136 HB3 -0.02 -0.05 -0.06 -0.04 3.06 2.89 1xxhG1 PHE 136 HD2 -0.01 -0.10 -0.08 -0.04 7.28 7.05 1xxhG1 PHE 136 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 1xxhG1 PHE 136 HZ 0.02 0.15 0.00 -0.04 7.32 7.45 1xxhG1 ASN 137 H 0.12 0.40 -0.15 -0.55 8.53 8.35 1xxhG1 ASN 137 HA 0.02 -0.01 0.37 -0.75 4.76 4.38 1xxhG1 ASN 137 HB2 -0.05 0.13 0.06 -0.04 2.88 2.98 1xxhG1 ASN 137 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.76 1xxhG1 ASN 137 HD21 0.05 -0.01 0.06 -0.04 7.03 7.09 1xxhG1 ASN 137 HD22 0.03 -0.08 0.02 -0.04 7.74 7.67 1xxhG1 ALA 138 H -0.02 0.25 -0.39 -0.55 8.40 7.69 1xxhG1 ALA 138 HA -0.04 0.02 0.35 -0.75 4.34 3.92 1xxhG1 ALA 138 HB3 -0.03 0.08 0.03 -0.04 1.41 1.44 1xxhG1 LEU 139 H -0.02 0.58 -0.17 -0.55 8.37 8.21 1xxhG1 LEU 139 HA -0.23 0.07 0.45 -0.75 4.35 3.89 1xxhG1 LEU 139 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 1xxhG1 LEU 139 HB3 -0.01 0.08 0.15 -0.04 1.64 1.82 1xxhG1 LEU 139 HG -0.23 0.00 -0.23 -0.04 1.64 1.14 1xxhG1 LEU 139 HD13 -0.77 -0.00 -0.02 -0.04 0.93 0.10 1xxhG1 LEU 139 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1xxhG1 LEU 140 H -0.02 0.60 -0.06 -0.55 8.37 8.34 1xxhG1 LEU 140 HA -0.07 0.01 0.35 -0.75 4.35 3.89 1xxhG1 LEU 140 HB2 -0.01 0.04 0.06 -0.04 1.64 1.68 1xxhG1 LEU 140 HB3 -0.02 0.07 0.07 -0.04 1.64 1.72 1xxhG1 LEU 140 HG -0.04 -0.14 -0.17 -0.04 1.64 1.25 1xxhG1 LEU 140 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1xxhG1 LEU 140 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67 1xxhG1 LYS 141 H -0.03 0.74 -0.08 -0.55 8.42 8.49 1xxhG1 LYS 141 HA -0.02 -0.03 0.34 -0.75 4.32 3.86 1xxhG1 LYS 141 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1xxhG1 LYS 141 HB3 -0.01 0.17 0.09 -0.04 1.79 1.99 1xxhG1 LYS 141 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 1xxhG1 LYS 141 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 1xxhG1 LYS 141 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1xxhG1 LYS 141 HD3 0.01 0.06 -0.02 -0.04 1.68 1.68 1xxhG1 LYS 141 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1xxhG1 LYS 141 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1xxhG1 THR 142 H -0.06 0.34 -0.35 -0.55 8.28 7.66 1xxhG1 THR 142 HA 0.04 0.11 0.47 -0.75 4.39 4.26 1xxhG1 THR 142 HB -0.12 0.06 0.06 -0.04 4.32 4.29 1xxhG1 THR 142 HG23 0.16 -0.01 -0.06 -0.04 1.22 1.28 1xxhG1 LEU 143 H -0.09 0.38 -0.19 -0.55 8.37 7.92 1xxhG1 LEU 143 HA 0.04 0.06 0.44 -0.75 4.35 4.14 1xxhG1 LEU 143 HB2 -0.07 0.03 0.09 -0.04 1.64 1.66 1xxhG1 LEU 143 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.61 1xxhG1 LEU 143 HG -0.33 0.37 0.08 -0.04 1.64 1.71 1xxhG1 LEU 143 HD13 -0.16 -0.06 -0.14 -0.04 0.93 0.53 1xxhG1 LEU 143 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 1xxhG1 GLU 144 H -0.02 0.31 -0.42 -0.55 8.60 7.93 1xxhG1 GLU 144 HA -0.01 0.04 0.58 -0.75 4.29 4.14 1xxhG1 GLU 144 HB2 -0.01 0.14 0.06 -0.04 2.09 2.25 1xxhG1 GLU 144 HB3 -0.01 -0.09 0.01 -0.04 1.99 1.86 1xxhG1 GLU 144 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1xxhG1 GLU 144 HG3 -0.02 0.19 -0.07 -0.04 2.34 2.40 1xxhG1 GLU 145 H 0.01 0.22 -0.46 -0.55 8.60 7.82 1xxhG1 GLU 145 HA -0.01 0.09 0.71 -0.75 4.29 4.32 1xxhG1 GLU 145 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.02 1xxhG1 GLU 145 HB3 0.05 0.00 0.22 -0.04 1.99 2.22 1xxhG1 GLU 145 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1xxhG1 GLU 145 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1xxhG1 PRO 146 HA 0.04 0.18 0.42 -0.51 4.44 4.57 1xxhG1 PRO 146 HB2 -0.26 -0.09 0.12 -0.04 2.28 2.01 1xxhG1 PRO 146 HB3 -0.25 -0.02 0.08 -0.04 2.02 1.79 1xxhG1 PRO 146 HG2 -0.46 -0.07 0.04 -0.04 2.03 1.50 1xxhG1 PRO 146 HG3 -0.09 0.19 0.05 -0.04 2.03 2.14 1xxhG1 PRO 146 HD2 -0.11 0.01 -0.07 -0.04 3.68 3.47 1xxhG1 PRO 146 HD3 -0.05 0.07 -1.21 -0.04 3.65 2.42 1xxhG1 PRO 147 HA 0.13 -0.04 0.57 -0.51 4.44 4.59 1xxhG1 PRO 147 HB2 0.01 -0.03 0.05 -0.04 2.28 2.28 1xxhG1 PRO 147 HB3 0.47 -0.03 0.11 -0.04 2.02 2.53 1xxhG1 PRO 147 HG2 0.02 -0.09 0.08 -0.04 2.03 2.00 1xxhG1 PRO 147 HG3 0.28 0.10 0.17 -0.04 2.03 2.53 1xxhG1 PRO 147 HD2 0.12 -0.03 0.18 -0.04 3.68 3.90 1xxhG1 PRO 147 HD3 0.10 0.53 0.22 -0.04 3.65 4.45 1xxhG1 GLU 148 H 0.02 0.06 0.24 -0.55 8.60 8.37 1xxhG1 GLU 148 HA -0.01 0.11 0.61 -0.75 4.29 4.25 1xxhG1 GLU 148 HB2 -0.37 -0.01 0.11 -0.04 2.09 1.77 1xxhG1 GLU 148 HB3 -0.24 -0.04 0.14 -0.04 1.99 1.81 1xxhG1 GLU 148 HG2 -0.05 0.00 0.16 -0.04 2.34 2.41 1xxhG1 GLU 148 HG3 -0.08 -0.05 0.07 -0.04 2.34 2.25 1xxhG1 HIS 149 H 0.11 0.14 0.19 -0.55 8.41 8.30 1xxhG1 HIS 149 HA 0.22 0.09 0.42 -0.75 4.63 4.60 1xxhG1 HIS 149 HB2 0.10 0.44 0.44 -0.04 3.26 4.20 1xxhG1 HIS 149 HB3 0.06 -0.11 0.23 -0.04 3.20 3.34 1xxhG1 HIS 149 HD2 0.08 0.14 0.03 -0.04 6.97 7.18 1xxhG1 HIS 149 HE1 0.00 -0.05 0.01 -0.04 7.75 7.67 1xxhG1 VAL 150 H 0.14 0.24 -0.21 -0.55 8.24 7.86 1xxhG1 VAL 150 HA 0.10 0.12 0.85 -0.75 4.13 4.45 1xxhG1 VAL 150 HB -0.06 0.19 -0.03 -0.04 2.12 2.18 1xxhG1 VAL 150 HG13 -0.42 0.02 -0.15 -0.04 0.97 0.38 1xxhG1 VAL 150 HG23 -0.00 0.02 -0.34 -0.04 0.95 0.58 1xxhG1 LYS 151 H -0.00 0.25 -0.07 -0.55 8.42 8.05 1xxhG1 LYS 151 HA 0.03 0.39 1.03 -0.75 4.32 5.01 1xxhG1 LYS 151 HB2 -0.00 -0.13 -0.05 -0.04 1.87 1.65 1xxhG1 LYS 151 HB3 0.06 0.03 -0.10 -0.04 1.79 1.75 1xxhG1 LYS 151 HG2 -0.17 -0.13 -0.40 -0.04 1.46 0.72 1xxhG1 LYS 151 HG3 -0.42 -0.04 -0.16 -0.04 1.46 0.79 1xxhG1 LYS 151 HD2 0.02 0.20 -0.00 -0.04 1.69 1.87 1xxhG1 LYS 151 HD3 0.03 0.33 -0.02 -0.04 1.68 1.98 1xxhG1 LYS 151 HE2 -0.08 -0.16 -0.18 -0.04 2.99 2.52 1xxhG1 LYS 151 HE3 -0.51 -0.06 -0.14 -0.04 2.99 2.25 1xxhG1 PHE 152 H 0.24 0.71 0.36 -0.55 8.34 9.10 1xxhG1 PHE 152 HA 0.14 0.17 1.05 -0.75 4.62 5.23 1xxhG1 PHE 152 HB2 0.06 0.09 0.20 -0.04 3.15 3.46 1xxhG1 PHE 152 HB3 0.07 -0.11 -0.02 -0.04 3.06 2.96 1xxhG1 PHE 152 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 1xxhG1 PHE 152 HE2 -0.23 0.02 -0.11 -0.04 7.38 7.02 1xxhG1 PHE 152 HZ -0.37 0.02 -0.08 -0.04 7.32 6.85 1xxhG1 LEU 153 H 0.27 0.74 0.37 -0.55 8.37 9.20 1xxhG1 LEU 153 HA 0.26 0.16 1.04 -0.75 4.35 5.05 1xxhG1 LEU 153 HB2 0.18 -0.04 0.21 -0.04 1.64 1.95 1xxhG1 LEU 153 HB3 0.28 -0.06 0.03 -0.04 1.64 1.85 1xxhG1 LEU 153 HG 0.13 0.05 -0.27 -0.04 1.64 1.51 1xxhG1 LEU 153 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1xxhG1 LEU 153 HD23 0.08 0.03 -0.18 -0.04 0.89 0.78 1xxhG1 LEU 154 H 0.16 0.83 0.37 -0.55 8.37 9.18 1xxhG1 LEU 154 HA 0.17 0.16 1.03 -0.75 4.35 4.95 1xxhG1 LEU 154 HB2 0.08 -0.01 0.09 -0.04 1.64 1.75 1xxhG1 LEU 154 HB3 0.11 -0.09 0.02 -0.04 1.64 1.63 1xxhG1 LEU 154 HG 0.12 0.08 -0.14 -0.04 1.64 1.66 1xxhG1 LEU 154 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1xxhG1 LEU 154 HD23 0.13 -0.00 -0.14 -0.04 0.89 0.83 1xxhG1 ALA 155 H 0.14 0.54 0.39 -0.55 8.40 8.92 1xxhG1 ALA 155 HA 0.18 0.33 1.03 -0.75 4.34 5.13 1xxhG1 ALA 155 HB3 0.12 -0.01 0.05 -0.04 1.41 1.52 1xxhG1 THR 156 H 0.08 0.69 0.35 -0.55 8.28 8.85 1xxhG1 THR 156 HA 0.09 -0.04 0.61 -0.75 4.39 4.30 1xxhG1 THR 156 HB 0.12 0.01 -0.09 -0.04 4.32 4.32 1xxhG1 THR 156 HG23 0.02 0.03 -0.28 -0.04 1.22 0.95 1xxhG1 THR 157 H -0.09 0.11 0.17 -0.55 8.28 7.92 1xxhG1 THR 157 HA -0.04 0.52 1.04 -0.75 4.39 5.16 1xxhG1 THR 157 HB -0.01 -0.02 0.19 -0.04 4.32 4.43 1xxhG1 THR 157 HG23 0.02 0.03 -0.04 -0.04 1.22 1.20 1xxhG1 ASP 158 H -0.31 -0.01 -0.17 -0.55 8.40 7.36 1xxhG1 ASP 158 HA -0.09 0.19 0.59 -0.75 4.63 4.57 1xxhG1 ASP 158 HB2 -0.13 0.09 -0.22 -0.04 2.71 2.41 1xxhG1 ASP 158 HB3 -0.40 -0.02 0.12 -0.04 2.70 2.36 1xxhG1 PRO 159 HA -0.04 0.05 0.33 -0.51 4.44 4.28 1xxhG1 PRO 159 HB2 -0.01 0.13 -0.11 -0.04 2.28 2.25 1xxhG1 PRO 159 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1xxhG1 PRO 159 HG2 0.01 0.04 0.00 -0.04 2.03 2.03 1xxhG1 PRO 159 HG3 0.05 0.08 -0.03 -0.04 2.03 2.09 1xxhG1 PRO 159 HD2 -0.03 0.19 0.03 -0.04 3.68 3.83 1xxhG1 PRO 159 HD3 -0.04 0.09 -0.11 -0.04 3.65 3.55 1xxhG1 GLN 160 H -0.03 0.08 -0.28 -0.55 8.47 7.70 1xxhG1 GLN 160 HA -0.02 0.13 0.36 -0.75 4.36 4.07 1xxhG1 GLN 160 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 1xxhG1 GLN 160 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1xxhG1 GLN 160 HG2 -0.01 0.05 -0.23 -0.04 2.40 2.18 1xxhG1 GLN 160 HG3 -0.01 0.02 0.02 -0.04 2.39 2.37 1xxhG1 GLN 160 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 1xxhG1 GLN 160 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 1xxhG1 LYS 161 H -0.02 0.22 -0.38 -0.55 8.42 7.68 1xxhG1 LYS 161 HA 0.03 0.07 0.34 -0.75 4.32 4.01 1xxhG1 LYS 161 HB2 0.18 -0.01 0.02 -0.04 1.87 2.02 1xxhG1 LYS 161 HB3 0.21 0.05 0.11 -0.04 1.79 2.12 1xxhG1 LYS 161 HG2 0.00 -0.10 0.02 -0.04 1.46 1.35 1xxhG1 LYS 161 HG3 0.20 -0.05 0.01 -0.04 1.46 1.58 1xxhG1 LYS 161 HD2 0.05 0.04 -0.08 -0.04 1.69 1.65 1xxhG1 LYS 161 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1xxhG1 LYS 161 HE2 0.14 -0.03 -0.02 -0.04 2.99 3.05 1xxhG1 LYS 161 HE3 0.12 0.06 0.02 -0.04 2.99 3.14 1xxhG1 LEU 162 H -0.02 0.39 -0.67 -0.55 8.37 7.52 1xxhG1 LEU 162 HA -0.18 0.18 0.78 -0.75 4.35 4.37 1xxhG1 LEU 162 HB2 -0.03 0.24 0.06 -0.04 1.64 1.87 1xxhG1 LEU 162 HB3 -0.07 0.00 -0.09 -0.04 1.64 1.44 1xxhG1 LEU 162 HG 0.12 -0.13 -0.17 -0.04 1.64 1.42 1xxhG1 LEU 162 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.76 1xxhG1 LEU 162 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 1xxhG1 PRO 163 HA -0.14 0.11 0.49 -0.51 4.44 4.40 1xxhG1 PRO 163 HB2 -0.19 -0.18 0.10 -0.04 2.28 1.98 1xxhG1 PRO 163 HB3 -0.16 0.06 0.11 -0.04 2.02 1.99 1xxhG1 PRO 163 HG2 -0.58 0.04 0.06 -0.04 2.03 1.51 1xxhG1 PRO 163 HG3 -0.40 0.12 0.05 -0.04 2.03 1.76 1xxhG1 PRO 163 HD2 -0.48 0.03 0.17 -0.04 3.68 3.37 1xxhG1 PRO 163 HD3 -0.75 0.29 0.24 -0.04 3.65 3.38 1xxhG1 VAL 164 H -0.07 0.20 0.18 -0.55 8.24 8.00 1xxhG1 VAL 164 HA -0.06 0.11 0.32 -0.75 4.13 3.75 1xxhG1 VAL 164 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1xxhG1 VAL 164 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.86 1xxhG1 VAL 164 HG23 -0.04 0.02 0.07 -0.04 0.95 0.95 1xxhG1 THR 165 H -0.07 -0.00 -0.40 -0.55 8.28 7.26 1xxhG1 THR 165 HA -0.04 0.15 0.38 -0.75 4.39 4.12 1xxhG1 THR 165 HB -0.04 0.10 -0.05 -0.04 4.32 4.29 1xxhG1 THR 165 HG23 -0.04 -0.00 -0.01 -0.04 1.22 1.12 1xxhG1 ILE 166 H -0.08 0.08 -0.18 -0.55 8.25 7.52 1xxhG1 ILE 166 HA -0.05 0.17 0.41 -0.75 4.18 3.95 1xxhG1 ILE 166 HB -0.09 0.02 0.06 -0.04 1.89 1.84 1xxhG1 ILE 166 HG12 -0.04 0.06 -0.06 -0.04 1.49 1.40 1xxhG1 ILE 166 HG13 -0.07 -0.10 -0.03 -0.04 1.21 0.97 1xxhG1 ILE 166 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.58 1xxhG1 ILE 166 HD13 0.02 0.03 -0.04 -0.04 0.88 0.86 1xxhG1 LEU 167 H -0.07 0.54 -0.11 -0.55 8.37 8.18 1xxhG1 LEU 167 HA -0.05 -0.02 0.26 -0.75 4.35 3.78 1xxhG1 LEU 167 HB2 -0.05 -0.02 -0.09 -0.04 1.64 1.44 1xxhG1 LEU 167 HB3 -0.06 0.05 -0.08 -0.04 1.64 1.51 1xxhG1 LEU 167 HG -0.05 -0.07 -0.06 -0.04 1.64 1.42 1xxhG1 LEU 167 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1xxhG1 LEU 167 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.54 1xxhG1 SER 168 H -0.05 0.28 -0.67 -0.55 8.46 7.46 1xxhG1 SER 168 HA -0.06 0.01 0.43 -0.75 4.49 4.11 1xxhG1 SER 168 HB2 -0.04 0.06 0.13 -0.04 3.95 4.06 1xxhG1 SER 168 HB3 -0.04 0.11 0.07 -0.04 3.93 4.03 1xxhG1 ARG 169 H -0.05 0.39 -0.45 -0.55 8.46 7.79 1xxhG1 ARG 169 HA -0.02 0.13 0.73 -0.75 4.34 4.42 1xxhG1 ARG 169 HB2 -0.03 0.07 0.11 -0.04 1.90 2.01 1xxhG1 ARG 169 HB3 0.02 -0.04 0.07 -0.04 1.80 1.80 1xxhG1 ARG 169 HG2 0.02 0.16 -0.08 -0.04 1.67 1.73 1xxhG1 ARG 169 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1xxhG1 ARG 169 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 1xxhG1 ARG 169 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1xxhG1 CYS 170 H -0.09 0.27 -0.36 -0.55 8.50 7.77 1xxhG1 CYS 170 HA -0.16 0.24 0.82 -0.75 4.58 4.73 1xxhG1 CYS 170 HB2 -0.11 0.03 -0.15 -0.04 2.97 2.70 1xxhG1 CYS 170 HB3 -0.13 -0.17 -0.32 -0.04 2.97 2.32 1xxhG1 LEU 171 H -0.33 0.28 0.07 -0.55 8.37 7.84 1xxhG1 LEU 171 HA -0.42 0.15 0.80 -0.75 4.35 4.13 1xxhG1 LEU 171 HB2 -0.72 0.28 0.29 -0.04 1.64 1.44 1xxhG1 LEU 171 HB3 -0.61 -0.14 0.28 -0.04 1.64 1.13 1xxhG1 LEU 171 HG -0.66 -0.01 0.01 -0.04 1.64 0.94 1xxhG1 LEU 171 HD13 -0.60 0.02 0.01 -0.04 0.93 0.32 1xxhG1 LEU 171 HD23 -0.77 -0.01 0.01 -0.04 0.89 0.07 1xxhG1 GLN 172 H -0.33 0.26 0.08 -0.55 8.47 7.93 1xxhG1 GLN 172 HA -0.27 0.15 0.70 -0.75 4.36 4.19 1xxhG1 GLN 172 HB2 -0.17 0.02 0.11 -0.04 2.15 2.07 1xxhG1 GLN 172 HB3 -0.08 -0.09 -0.09 -0.04 2.02 1.72 1xxhG1 GLN 172 HG2 -0.09 -0.07 -0.08 -0.04 2.40 2.12 1xxhG1 GLN 172 HG3 -0.14 0.16 -0.08 -0.04 2.39 2.28 1xxhG1 GLN 172 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.77 1xxhG1 GLN 172 HE22 -0.09 0.15 -0.02 -0.04 7.69 7.68 1xxhG1 PHE 173 H -0.05 0.68 0.39 -0.55 8.34 8.81 1xxhG1 PHE 173 HA 0.03 0.13 0.87 -0.75 4.62 4.90 1xxhG1 PHE 173 HB2 -0.09 0.03 0.21 -0.04 3.15 3.25 1xxhG1 PHE 173 HB3 0.10 -0.07 0.04 -0.04 3.06 3.09 1xxhG1 PHE 173 HD2 -0.26 -0.04 0.00 -0.04 7.28 6.95 1xxhG1 PHE 173 HE2 0.10 -0.01 -0.00 -0.04 7.38 7.42 1xxhG1 PHE 173 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 1xxhG1 HIS 174 H 0.30 0.22 0.02 -0.55 8.41 8.41 1xxhG1 HIS 174 HA 0.11 0.03 0.64 -0.75 4.63 4.66 1xxhG1 HIS 174 HB2 0.06 0.01 0.02 -0.04 3.26 3.32 1xxhG1 HIS 174 HB3 0.13 0.01 0.16 -0.04 3.20 3.46 1xxhG1 HIS 174 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.86 1xxhG1 HIS 174 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.59 1xxhG1 LEU 175 H 0.00 0.56 0.27 -0.55 8.37 8.66 1xxhG1 LEU 175 HA 0.11 0.00 0.57 -0.75 4.35 4.28 1xxhG1 LEU 175 HB2 -0.00 0.34 0.29 -0.04 1.64 2.22 1xxhG1 LEU 175 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.49 1xxhG1 LEU 175 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1xxhG1 LEU 175 HD13 0.24 -0.03 -0.03 -0.04 0.93 1.08 1xxhG1 LEU 175 HD23 -0.08 0.00 -0.35 -0.04 0.89 0.42 1xxhG1 LYS 176 H 0.17 0.16 0.30 -0.55 8.42 8.49 1xxhG1 LYS 176 HA 0.05 0.02 0.84 -0.75 4.32 4.48 1xxhG1 LYS 176 HB2 0.07 0.15 0.06 -0.04 1.87 2.12 1xxhG1 LYS 176 HB3 0.14 -0.06 0.12 -0.04 1.79 1.96 1xxhG1 LYS 176 HG2 0.13 -0.01 0.06 -0.04 1.46 1.60 1xxhG1 LYS 176 HG3 0.25 0.03 0.23 -0.04 1.46 1.93 1xxhG1 LYS 176 HD2 0.14 0.05 0.16 -0.04 1.69 2.00 1xxhG1 LYS 176 HD3 0.03 0.01 0.07 -0.04 1.68 1.76 1xxhG1 LYS 176 HE2 -0.15 0.01 0.05 -0.04 2.99 2.85 1xxhG1 LYS 176 HE3 -0.45 -0.01 0.07 -0.04 2.99 2.55 1xxhG1 ALA 177 H 0.03 0.01 0.18 -0.55 8.40 8.08 1xxhG1 ALA 177 HA 0.00 0.05 0.45 -0.75 4.34 4.09 1xxhG1 ALA 177 HB3 0.01 0.01 0.26 -0.04 1.41 1.65 1xxhG1 LEU 178 H -0.00 0.24 0.19 -0.55 8.37 8.25 1xxhG1 LEU 178 HA 0.00 0.16 0.83 -0.75 4.35 4.59 1xxhG1 LEU 178 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1xxhG1 LEU 178 HB3 -0.02 -0.13 0.06 -0.04 1.64 1.52 1xxhG1 LEU 178 HG -0.00 0.12 -0.41 -0.04 1.64 1.31 1xxhG1 LEU 178 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1xxhG1 LEU 178 HD23 0.01 0.08 0.20 -0.04 0.89 1.13 1xxhG1 ASP 179 H -0.01 0.15 0.15 -0.55 8.40 8.15 1xxhG1 ASP 179 HA -0.00 0.11 0.38 -0.75 4.63 4.37 1xxhG1 ASP 179 HB2 -0.01 0.14 0.18 -0.04 2.71 2.98 1xxhG1 ASP 179 HB3 -0.01 -0.10 0.04 -0.04 2.70 2.59 1xxhG1 VAL 180 H -0.00 0.19 0.24 -0.55 8.24 8.12 1xxhG1 VAL 180 HA -0.00 0.27 0.64 -0.75 4.13 4.29 1xxhG1 VAL 180 HB 0.00 -0.04 0.12 -0.04 2.12 2.15 1xxhG1 VAL 180 HG13 0.00 0.05 -0.18 -0.04 0.97 0.80 1xxhG1 VAL 180 HG23 -0.00 0.04 0.08 -0.04 0.95 1.04 1xxhG1 GLU 181 H 0.00 0.09 -0.02 -0.55 8.60 8.13 1xxhG1 GLU 181 HA 0.02 0.15 0.57 -0.75 4.29 4.27 1xxhG1 GLU 181 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 1xxhG1 GLU 181 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 1xxhG1 GLU 181 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1xxhG1 GLU 181 HG3 0.00 -0.08 0.03 -0.04 2.34 2.26 1xxhG1 GLN 182 H -0.00 0.07 -0.79 -0.55 8.47 7.20 1xxhG1 GLN 182 HA -0.03 0.15 0.52 -0.75 4.36 4.25 1xxhG1 GLN 182 HB2 -0.02 -0.18 -0.02 -0.04 2.15 1.89 1xxhG1 GLN 182 HB3 -0.02 0.14 -0.19 -0.04 2.02 1.91 1xxhG1 GLN 182 HG2 -0.05 0.07 -0.02 -0.04 2.40 2.37 1xxhG1 GLN 182 HG3 -0.08 0.04 0.04 -0.04 2.39 2.35 1xxhG1 GLN 182 HE21 -0.03 0.05 0.03 -0.04 6.97 6.98 1xxhG1 GLN 182 HE22 -0.03 -0.06 -0.08 -0.04 7.69 7.47 1xxhG1 ILE 183 H -0.00 0.25 -0.27 -0.55 8.25 7.68 1xxhG1 ILE 183 HA -0.01 0.10 0.46 -0.75 4.18 3.98 1xxhG1 ILE 183 HB -0.00 0.13 0.17 -0.04 1.89 2.14 1xxhG1 ILE 183 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.28 1xxhG1 ILE 183 HG13 -0.01 0.31 0.10 -0.04 1.21 1.57 1xxhG1 ILE 183 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1xxhG1 ILE 183 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 1xxhG1 ARG 184 H 0.02 0.24 -0.26 -0.55 8.46 7.90 1xxhG1 ARG 184 HA -0.01 0.12 0.54 -0.75 4.34 4.24 1xxhG1 ARG 184 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.84 1xxhG1 ARG 184 HB3 0.01 0.11 0.13 -0.04 1.80 2.01 1xxhG1 ARG 184 HG2 0.03 -0.01 0.08 -0.04 1.67 1.73 1xxhG1 ARG 184 HG3 0.04 0.09 -0.42 -0.04 1.67 1.34 1xxhG1 ARG 184 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1xxhG1 ARG 184 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xxhG1 HIS 185 H 0.10 0.24 -0.45 -0.55 8.41 7.75 1xxhG1 HIS 185 HA -0.03 0.08 0.44 -0.75 4.63 4.38 1xxhG1 HIS 185 HB2 -0.03 0.09 0.12 -0.04 3.26 3.41 1xxhG1 HIS 185 HB3 -0.05 0.10 0.06 -0.04 3.20 3.27 1xxhG1 HIS 185 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1xxhG1 HIS 185 HE1 -0.09 0.04 -0.01 -0.04 7.75 7.64 1xxhG1 GLN 186 H 0.03 0.14 -0.59 -0.55 8.47 7.50 1xxhG1 GLN 186 HA -0.02 0.18 0.65 -0.75 4.36 4.41 1xxhG1 GLN 186 HB2 -0.02 0.12 0.08 -0.04 2.15 2.29 1xxhG1 GLN 186 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1xxhG1 GLN 186 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.29 1xxhG1 GLN 186 HG3 -0.06 -0.03 -0.04 -0.04 2.39 2.23 1xxhG1 GLN 186 HE21 -0.10 0.10 0.03 -0.04 6.97 6.96 1xxhG1 GLN 186 HE22 -0.06 -0.01 0.04 -0.04 7.69 7.61 1xxhG1 LEU 187 H -0.05 0.26 -0.24 -0.55 8.37 7.80 1xxhG1 LEU 187 HA -0.11 0.11 0.65 -0.75 4.35 4.24 1xxhG1 LEU 187 HB2 -0.06 0.06 0.16 -0.04 1.64 1.75 1xxhG1 LEU 187 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 1xxhG1 LEU 187 HG -0.04 0.27 0.07 -0.04 1.64 1.91 1xxhG1 LEU 187 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1xxhG1 LEU 187 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 1xxhG1 GLU 188 H -0.10 0.40 -0.17 -0.55 8.60 8.18 1xxhG1 GLU 188 HA -0.23 0.05 0.43 -0.75 4.29 3.79 1xxhG1 GLU 188 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1xxhG1 GLU 188 HB3 -0.14 0.03 0.11 -0.04 1.99 1.95 1xxhG1 GLU 188 HG2 -0.10 0.04 -0.14 -0.04 2.34 2.10 1xxhG1 GLU 188 HG3 0.09 -0.03 0.04 -0.04 2.34 2.39 1xxhG1 HIS 189 H -0.13 0.05 -0.68 -0.55 8.41 7.10 1xxhG1 HIS 189 HA -0.30 0.12 0.62 -0.75 4.63 4.31 1xxhG1 HIS 189 HB2 -0.24 0.22 0.12 -0.04 3.26 3.32 1xxhG1 HIS 189 HB3 -0.33 0.05 0.06 -0.04 3.20 2.93 1xxhG1 HIS 189 HD2 -0.11 -0.02 0.01 -0.04 6.97 6.79 1xxhG1 HIS 189 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.61 1xxhG1 ILE 190 H -0.32 0.15 -0.35 -0.55 8.25 7.17 1xxhG1 ILE 190 HA -1.75 0.15 0.46 -0.75 4.18 2.28 1xxhG1 ILE 190 HB -0.20 -0.02 0.15 -0.04 1.89 1.78 1xxhG1 ILE 190 HG12 -0.34 0.04 0.02 -0.04 1.49 1.16 1xxhG1 ILE 190 HG13 -0.29 0.29 0.16 -0.04 1.21 1.33 1xxhG1 ILE 190 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.92 1xxhG1 ILE 190 HD13 -0.01 -0.06 -0.10 -0.04 0.88 0.67 1xxhG1 LEU 191 H -0.26 0.37 -0.23 -0.55 8.37 7.69 1xxhG1 LEU 191 HA 0.01 0.09 0.51 -0.75 4.35 4.21 1xxhG1 LEU 191 HB2 -0.54 0.06 0.01 -0.04 1.64 1.13 1xxhG1 LEU 191 HB3 -0.16 0.14 0.02 -0.04 1.64 1.60 1xxhG1 LEU 191 HG -0.18 0.03 0.01 -0.04 1.64 1.46 1xxhG1 LEU 191 HD13 -0.31 -0.01 -0.11 -0.04 0.93 0.46 1xxhG1 LEU 191 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1xxhG1 ASN 192 H -0.16 0.20 -0.55 -0.55 8.53 7.47 1xxhG1 ASN 192 HA 0.09 0.10 0.51 -0.75 4.76 4.70 1xxhG1 ASN 192 HB2 -0.21 0.13 0.08 -0.04 2.88 2.85 1xxhG1 ASN 192 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 1xxhG1 ASN 192 HD21 0.10 -0.04 0.00 -0.04 7.03 7.05 1xxhG1 ASN 192 HD22 0.08 -0.02 0.02 -0.04 7.74 7.78 1xxhG1 GLU 193 H 0.29 0.29 -0.18 -0.55 8.60 8.45 1xxhG1 GLU 193 HA 0.34 0.15 0.63 -0.75 4.29 4.65 1xxhG1 GLU 193 HB2 1.01 -0.02 0.05 -0.04 2.09 3.09 1xxhG1 GLU 193 HB3 2.42 0.08 0.01 -0.04 1.99 4.46 1xxhG1 GLU 193 HG2 -0.18 0.03 0.05 -0.04 2.34 2.20 1xxhG1 GLU 193 HG3 0.07 -0.02 0.11 -0.04 2.34 2.46 1xxhG1 GLU 194 H 0.29 0.04 -0.66 -0.55 8.60 7.72 1xxhG1 GLU 194 HA 0.01 0.18 0.69 -0.75 4.29 4.42 1xxhG1 GLU 194 HB2 0.16 -0.04 0.04 -0.04 2.09 2.21 1xxhG1 GLU 194 HB3 0.10 -0.04 0.02 -0.04 1.99 2.02 1xxhG1 GLU 194 HG2 0.58 0.02 -0.15 -0.04 2.34 2.75 1xxhG1 GLU 194 HG3 0.30 -0.09 -0.05 -0.04 2.34 2.46 1xxhG1 HIS 195 H 0.33 0.11 -0.43 -0.55 8.41 7.88 1xxhG1 HIS 195 HA 0.06 0.04 0.27 -0.75 4.63 4.24 1xxhG1 HIS 195 HB2 0.03 0.18 -0.06 -0.04 3.26 3.38 1xxhG1 HIS 195 HB3 0.03 -0.08 0.15 -0.04 3.20 3.26 1xxhG1 HIS 195 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.86 1xxhG1 HIS 195 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 1xxhG1 ILE 196 H 0.13 0.46 -0.05 -0.55 8.25 8.24 1xxhG1 ILE 196 HA 0.09 0.17 0.84 -0.75 4.18 4.52 1xxhG1 ILE 196 HB 0.05 -0.11 0.04 -0.04 1.89 1.83 1xxhG1 ILE 196 HG12 0.06 0.10 -0.13 -0.04 1.49 1.48 1xxhG1 ILE 196 HG13 0.09 -0.02 -0.37 -0.04 1.21 0.86 1xxhG1 ILE 196 HG23 0.05 0.04 -0.05 -0.04 0.93 0.93 1xxhG1 ILE 196 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.80 1xxhG1 ALA 197 H 0.07 0.19 0.11 -0.55 8.40 8.23 1xxhG1 ALA 197 HA 0.08 0.08 0.45 -0.75 4.34 4.19 1xxhG1 ALA 197 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1xxhG1 HIS 198 H -0.08 0.29 0.21 -0.55 8.41 8.28 1xxhG1 HIS 198 HA -0.00 0.07 0.59 -0.75 4.63 4.54 1xxhG1 HIS 198 HB2 -0.01 -0.05 0.06 -0.04 3.26 3.22 1xxhG1 HIS 198 HB3 -0.01 0.12 -0.22 -0.04 3.20 3.05 1xxhG1 HIS 198 HD2 -0.01 0.37 0.01 -0.04 6.97 7.30 1xxhG1 HIS 198 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.63 1xxhG1 GLU 199 H 0.05 0.29 0.26 -0.55 8.60 8.65 1xxhG1 GLU 199 HA -0.09 0.32 0.91 -0.75 4.29 4.67 1xxhG1 GLU 199 HB2 0.00 -0.21 0.25 -0.04 2.09 2.09 1xxhG1 GLU 199 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 1xxhG1 GLU 199 HG2 -0.03 0.16 -0.01 -0.04 2.34 2.42 1xxhG1 GLU 199 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.25 1xxhG1 PRO 200 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1xxhG1 PRO 200 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1xxhG1 PRO 200 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1xxhG1 PRO 200 HG2 -0.04 0.08 0.10 -0.04 2.03 2.13 1xxhG1 PRO 200 HG3 -0.05 0.10 0.08 -0.04 2.03 2.12 1xxhG1 PRO 200 HD2 -0.04 0.09 0.24 -0.04 3.68 3.92 1xxhG1 PRO 200 HD3 -0.10 0.26 0.30 -0.04 3.65 4.07 1xxhG1 ARG 201 H -0.00 -0.00 -0.54 -0.55 8.46 7.37 1xxhG1 ARG 201 HA 0.00 0.20 0.71 -0.75 4.34 4.50 1xxhG1 ARG 201 HB2 -0.00 -0.08 0.07 -0.04 1.90 1.85 1xxhG1 ARG 201 HB3 -0.00 0.07 0.03 -0.04 1.80 1.85 1xxhG1 ARG 201 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 1xxhG1 ARG 201 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1xxhG1 ARG 201 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1xxhG1 ARG 201 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1xxhG1 ALA 202 H 0.02 0.20 0.03 -0.55 8.40 8.10 1xxhG1 ALA 202 HA 0.01 0.11 0.45 -0.75 4.34 4.15 1xxhG1 ALA 202 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1xxhG1 LEU 203 H 0.04 0.34 -0.14 -0.55 8.37 8.06 1xxhG1 LEU 203 HA 0.00 0.10 0.40 -0.75 4.35 4.10 1xxhG1 LEU 203 HB2 0.03 0.08 -0.04 -0.04 1.64 1.68 1xxhG1 LEU 203 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1xxhG1 LEU 203 HG 0.14 0.06 -0.05 -0.04 1.64 1.75 1xxhG1 LEU 203 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1xxhG1 LEU 203 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 1xxhG1 GLN 204 H 0.01 0.27 -0.61 -0.55 8.47 7.59 1xxhG1 GLN 204 HA 0.00 0.08 0.66 -0.75 4.36 4.34 1xxhG1 GLN 204 HB2 0.01 0.12 0.11 -0.04 2.15 2.35 1xxhG1 GLN 204 HB3 0.00 0.12 0.02 -0.04 2.02 2.12 1xxhG1 GLN 204 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 1xxhG1 GLN 204 HG3 0.00 -0.03 0.05 -0.04 2.39 2.38 1xxhG1 GLN 204 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.81 1xxhG1 GLN 204 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1xxhG1 LEU 205 H 0.00 0.29 -0.21 -0.55 8.37 7.91 1xxhG1 LEU 205 HA -0.00 0.10 0.58 -0.75 4.35 4.27 1xxhG1 LEU 205 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 1xxhG1 LEU 205 HB3 -0.00 0.08 0.08 -0.04 1.64 1.76 1xxhG1 LEU 205 HG 0.00 0.19 0.09 -0.04 1.64 1.89 1xxhG1 LEU 205 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1xxhG1 LEU 205 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1xxhG1 LEU 206 H 0.00 0.04 -0.57 -0.55 8.37 7.30 1xxhG1 LEU 206 HA -0.00 0.19 0.87 -0.75 4.35 4.65 1xxhG1 LEU 206 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1xxhG1 LEU 206 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1xxhG1 LEU 206 HG 0.00 0.12 -0.12 -0.04 1.64 1.59 1xxhG1 LEU 206 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1xxhG1 LEU 206 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 1xxhG1 ALA 207 H -0.00 0.35 -0.03 -0.55 8.40 8.17 1xxhG1 ALA 207 HA -0.01 0.06 0.48 -0.75 4.34 4.12 1xxhG1 ALA 207 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1xxhG1 ARG 208 H -0.00 0.11 -0.46 -0.55 8.46 7.56 1xxhG1 ARG 208 HA -0.00 0.04 0.46 -0.75 4.34 4.08 1xxhG1 ARG 208 HB2 -0.00 0.21 0.13 -0.04 1.90 2.19 1xxhG1 ARG 208 HB3 -0.00 0.02 -0.06 -0.04 1.80 1.72 1xxhG1 ARG 208 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1xxhG1 ARG 208 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 1xxhG1 ARG 208 HD2 -0.00 0.02 0.07 -0.04 3.22 3.27 1xxhG1 ARG 208 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 1xxhG1 ALA 209 H -0.00 0.00 -0.60 -0.55 8.40 7.26 1xxhG1 ALA 209 HA -0.00 0.04 0.36 -0.75 4.34 3.99 1xxhG1 ALA 209 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1xxhG1 ALA 210 H -0.00 0.41 -0.00 -0.55 8.40 8.26 1xxhG1 ALA 210 HA -0.00 -0.06 0.30 -0.75 4.34 3.83 1xxhG1 ALA 210 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 1xxhG1 GLU 211 H 0.00 0.09 0.28 -0.55 8.60 8.42 1xxhG1 GLU 211 HA -0.00 0.16 0.46 -0.75 4.29 4.16 1xxhG1 GLU 211 HB2 0.00 0.16 0.21 -0.04 2.09 2.42 1xxhG1 GLU 211 HB3 0.00 -0.10 0.26 -0.04 1.99 2.11 1xxhG1 GLU 211 HG2 0.00 -0.06 -0.07 -0.04 2.34 2.17 1xxhG1 GLU 211 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1xxhG1 GLY 212 H -0.00 0.43 0.29 -0.55 8.43 8.60 1xxhG1 GLY 212 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 1xxhG1 GLY 212 HA3 0.00 0.03 0.45 -0.51 4.01 3.98 1xxhG1 SER 213 H -0.00 0.21 -0.52 -0.55 8.46 7.61 1xxhG1 SER 213 HA -0.00 0.26 0.92 -0.75 4.49 4.91 1xxhG1 SER 213 HB2 -0.00 -0.15 -0.20 -0.04 3.95 3.56 1xxhG1 SER 213 HB3 -0.00 0.07 -0.11 -0.04 3.93 3.85 1xxhG1 LEU 214 H -0.01 0.50 0.17 -0.55 8.37 8.48 1xxhG1 LEU 214 HA -0.01 0.12 0.62 -0.75 4.35 4.33 1xxhG1 LEU 214 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 1xxhG1 LEU 214 HB3 -0.01 0.27 0.26 -0.04 1.64 2.12 1xxhG1 LEU 214 HG -0.01 -0.09 -0.10 -0.04 1.64 1.40 1xxhG1 LEU 214 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1xxhG1 LEU 214 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1xxhG1 ARG 215 H -0.01 0.13 0.10 -0.55 8.46 8.12 1xxhG1 ARG 215 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1xxhG1 ARG 215 HB2 -0.00 -0.09 0.19 -0.04 1.90 1.96 1xxhG1 ARG 215 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 1xxhG1 ARG 215 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1xxhG1 ARG 215 HG3 0.00 0.03 0.07 -0.04 1.67 1.74 1xxhG1 ARG 215 HD2 0.00 0.10 0.00 -0.04 3.22 3.29 1xxhG1 ARG 215 HD3 -0.00 -0.11 0.06 -0.04 3.22 3.13 1xxhG1 ASP 216 H -0.00 0.09 -0.50 -0.55 8.40 7.45 1xxhG1 ASP 216 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1xxhG1 ASP 216 HB2 -0.00 0.08 -0.04 -0.04 2.71 2.71 1xxhG1 ASP 216 HB3 0.00 0.05 -0.02 -0.04 2.70 2.68 1xxhG1 ALA 217 H -0.00 0.19 -0.32 -0.55 8.40 7.72 1xxhG1 ALA 217 HA -0.00 0.08 0.48 -0.75 4.34 4.14 1xxhG1 ALA 217 HB3 -0.01 0.07 0.16 -0.04 1.41 1.59 1xxhG1 LEU 218 H -0.00 0.84 0.05 -0.55 8.37 8.71 1xxhG1 LEU 218 HA 0.00 0.03 0.39 -0.75 4.35 4.02 1xxhG1 LEU 218 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 1xxhG1 LEU 218 HB3 0.02 -0.12 0.03 -0.04 1.64 1.53 1xxhG1 LEU 218 HG 0.00 0.21 -0.01 -0.04 1.64 1.79 1xxhG1 LEU 218 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1xxhG1 LEU 218 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1xxhG1 SER 219 H 0.00 0.46 -0.31 -0.55 8.46 8.06 1xxhG1 SER 219 HA 0.01 0.05 0.52 -0.75 4.49 4.31 1xxhG1 SER 219 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1xxhG1 SER 219 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1xxhG1 LEU 220 H 0.00 0.51 -0.24 -0.55 8.37 8.10 1xxhG1 LEU 220 HA 0.00 0.04 0.55 -0.75 4.35 4.19 1xxhG1 LEU 220 HB2 -0.00 0.12 0.32 -0.04 1.64 2.04 1xxhG1 LEU 220 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 1xxhG1 LEU 220 HG 0.00 0.02 0.07 -0.04 1.64 1.69 1xxhG1 LEU 220 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1xxhG1 LEU 220 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 1xxhG1 THR 221 H -0.00 0.49 -0.15 -0.55 8.28 8.07 1xxhG1 THR 221 HA -0.00 0.06 0.56 -0.75 4.39 4.25 1xxhG1 THR 221 HB -0.00 0.07 0.08 -0.04 4.32 4.43 1xxhG1 THR 221 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.09 1xxhG1 ASP 222 H 0.01 0.34 -0.30 -0.55 8.40 7.90 1xxhG1 ASP 222 HA 0.01 0.04 0.41 -0.75 4.63 4.34 1xxhG1 ASP 222 HB2 0.01 0.15 0.18 -0.04 2.71 3.01 1xxhG1 ASP 222 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1xxhG1 GLN 223 H 0.00 0.25 -0.47 -0.55 8.47 7.71 1xxhG1 GLN 223 HA 0.01 0.11 0.64 -0.75 4.36 4.36 1xxhG1 GLN 223 HB2 0.00 0.06 0.00 -0.04 2.15 2.17 1xxhG1 GLN 223 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 1xxhG1 GLN 223 HG2 0.00 0.01 0.07 -0.04 2.40 2.45 1xxhG1 GLN 223 HG3 0.00 0.07 0.22 -0.04 2.39 2.64 1xxhG1 GLN 223 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1xxhG1 GLN 223 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1xxhG1 ALA 224 H 0.00 0.36 -0.05 -0.55 8.40 8.16 1xxhG1 ALA 224 HA 0.01 0.11 0.39 -0.75 4.34 4.09 1xxhG1 ALA 224 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1xxhG1 ILE 225 H 0.01 0.38 -0.55 -0.55 8.25 7.54 1xxhG1 ILE 225 HA 0.02 0.18 0.28 -0.75 4.18 3.90 1xxhG1 ILE 225 HB 0.01 0.10 0.04 -0.04 1.89 2.00 1xxhG1 ILE 225 HG12 0.02 0.06 -0.18 -0.04 1.49 1.34 1xxhG1 ILE 225 HG13 0.01 0.13 -0.07 -0.04 1.21 1.24 1xxhG1 ILE 225 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1xxhG1 ILE 225 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.75 1xxhG1 ALA 226 H 0.01 0.25 -0.18 -0.55 8.40 7.93 1xxhG1 ALA 226 HA 0.01 0.03 0.53 -0.75 4.34 4.15 1xxhG1 ALA 226 HB3 0.01 0.01 0.18 -0.04 1.41 1.56 1xxhG1 SER 227 H 0.01 0.72 0.02 -0.55 8.46 8.66 1xxhG1 SER 227 HA 0.01 0.07 0.55 -0.75 4.49 4.36 1xxhG1 SER 227 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1xxhG1 SER 227 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 1xxhG1 GLY 228 H 0.01 0.33 -0.32 -0.55 8.43 7.91 1xxhG1 GLY 228 HA2 0.01 0.05 0.65 -0.51 4.01 4.20 1xxhG1 GLY 228 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1xxhG1 ASP 229 H 0.01 0.16 -0.59 -0.55 8.40 7.43 1xxhG1 ASP 229 HA 0.01 0.04 0.40 -0.75 4.63 4.32 1xxhG1 ASP 229 HB2 0.01 0.02 -0.20 -0.04 2.71 2.50 1xxhG1 ASP 229 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 1xxhG1 GLY 230 H 0.02 0.37 0.05 -0.55 8.43 8.31 1xxhG1 GLY 230 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1xxhG1 GLY 230 HA3 0.02 0.15 0.80 -0.51 4.01 4.48 1xxhG1 GLN 231 H 0.02 0.37 -0.19 -0.55 8.47 8.11 1xxhG1 GLN 231 HA 0.04 0.16 0.70 -0.75 4.36 4.51 1xxhG1 GLN 231 HB2 0.02 -0.06 -0.05 -0.04 2.15 2.01 1xxhG1 GLN 231 HB3 0.02 -0.10 -0.03 -0.04 2.02 1.88 1xxhG1 GLN 231 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 1xxhG1 GLN 231 HG3 0.02 0.12 0.09 -0.04 2.39 2.58 1xxhG1 GLN 231 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1xxhG1 GLN 231 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1xxhG1 VAL 232 H 0.06 0.68 0.13 -0.55 8.24 8.56 1xxhG1 VAL 232 HA 0.03 0.25 0.73 -0.75 4.13 4.38 1xxhG1 VAL 232 HB 0.08 -0.04 0.24 -0.04 2.12 2.36 1xxhG1 VAL 232 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 1xxhG1 VAL 232 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 1xxhG1 SER 233 H 0.02 0.33 -0.19 -0.55 8.46 8.07 1xxhG1 SER 233 HA 0.02 0.07 0.66 -0.75 4.49 4.48 1xxhG1 SER 233 HB2 0.01 -0.08 0.10 -0.04 3.95 3.93 1xxhG1 SER 233 HB3 0.01 0.15 0.04 -0.04 3.93 4.08 1xxhG1 THR 234 H 0.01 0.19 0.21 -0.55 8.28 8.14 1xxhG1 THR 234 HA 0.01 0.10 0.38 -0.75 4.39 4.11 1xxhG1 THR 234 HB -0.00 0.06 0.04 -0.04 4.32 4.38 1xxhG1 THR 234 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.22 1xxhG1 GLN 235 H 0.00 -0.06 -0.58 -0.55 8.47 7.29 1xxhG1 GLN 235 HA 0.00 0.22 0.64 -0.75 4.36 4.46 1xxhG1 GLN 235 HB2 0.00 -0.05 0.03 -0.04 2.15 2.09 1xxhG1 GLN 235 HB3 0.00 0.13 -0.05 -0.04 2.02 2.05 1xxhG1 GLN 235 HG2 -0.00 0.09 -0.03 -0.04 2.40 2.42 1xxhG1 GLN 235 HG3 -0.00 -0.14 -0.09 -0.04 2.39 2.12 1xxhG1 GLN 235 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.97 1xxhG1 GLN 235 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 1xxhG1 ALA 236 H 0.01 0.02 -0.06 -0.55 8.40 7.82 1xxhG1 ALA 236 HA 0.00 0.18 0.50 -0.75 4.34 4.27 1xxhG1 ALA 236 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1xxhG1 VAL 237 H 0.00 0.04 -0.53 -0.55 8.24 7.20 1xxhG1 VAL 237 HA 0.00 0.17 0.89 -0.75 4.13 4.44 1xxhG1 VAL 237 HB 0.01 -0.09 0.05 -0.04 2.12 2.05 1xxhG1 VAL 237 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 1xxhG1 VAL 237 HG23 0.01 0.02 -0.19 -0.04 0.95 0.76 1xxhG1 SER 238 H 0.00 0.31 -0.10 -0.55 8.46 8.12 1xxhG1 SER 238 HA -0.01 0.59 0.79 -0.75 4.49 5.11 1xxhG1 SER 238 HB2 -0.01 -0.10 0.21 -0.04 3.95 4.01 1xxhG1 SER 238 HB3 -0.00 -0.07 0.20 -0.04 3.93 4.02 1xxhG1 ALA 239 H -0.00 -0.09 -1.16 -0.55 8.40 6.59 1xxhG1 ALA 239 HA -0.00 0.11 0.50 -0.75 4.34 4.19 1xxhG1 ALA 239 HB3 0.00 0.08 -0.05 -0.04 1.41 1.40 1xxhG1 MET 240 H -0.00 0.14 -0.21 -0.55 8.47 7.85 1xxhG1 MET 240 HA -0.00 0.14 0.67 -0.75 4.52 4.57 1xxhG1 MET 240 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.10 1xxhG1 MET 240 HB3 -0.00 0.01 0.04 -0.04 2.03 2.04 1xxhG1 MET 240 HG2 0.00 0.07 0.13 -0.04 2.63 2.79 1xxhG1 MET 240 HG3 -0.00 -0.16 0.27 -0.04 2.56 2.63 1xxhG1 MET 240 HE3 0.00 0.00 0.15 -0.04 2.10 2.21 1xxhG1 LEU 241 H -0.00 0.24 0.17 -0.55 8.37 8.23 1xxhG1 LEU 241 HA -0.01 0.03 0.58 -0.75 4.35 4.20 1xxhG1 LEU 241 HB2 -0.00 0.10 0.21 -0.04 1.64 1.90 1xxhG1 LEU 241 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1xxhG1 LEU 241 HG -0.00 -0.07 0.11 -0.04 1.64 1.64 1xxhG1 LEU 241 HD13 -0.00 -0.01 0.12 -0.04 0.93 1.00 1xxhG1 LEU 241 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1xxhG1 GLY 242 H -0.02 0.08 -0.03 -0.55 8.43 7.91 1xxhG1 GLY 242 HA2 -0.01 0.18 1.10 -0.51 4.01 4.76 1xxhG1 GLY 242 HA3 -0.02 0.22 0.21 -0.51 4.01 3.91 1xxhG1 THR 243 H -0.03 0.28 0.09 -0.55 8.28 8.06 1xxhG1 THR 243 HA -0.02 0.09 0.43 -0.75 4.39 4.13 1xxhG1 THR 243 HB -0.05 0.09 0.19 -0.04 4.32 4.51 1xxhG1 THR 243 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.09 1xxhG1 LEU 244 H -0.02 0.49 0.11 -0.55 8.37 8.41 1xxhG1 LEU 244 HA -0.03 0.16 0.73 -0.75 4.35 4.46 1xxhG1 LEU 244 HB2 -0.01 0.05 0.03 -0.04 1.64 1.66 1xxhG1 LEU 244 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 1xxhG1 LEU 244 HG -0.02 -0.09 -0.24 -0.04 1.64 1.24 1xxhG1 LEU 244 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1xxhG1 LEU 244 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.81 1xxhG1 ASP 245 H -0.02 0.20 0.12 -0.55 8.40 8.16 1xxhG1 ASP 245 HA -0.01 0.21 0.97 -0.75 4.63 5.04 1xxhG1 ASP 245 HB2 -0.01 0.00 0.11 -0.04 2.71 2.78 1xxhG1 ASP 245 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 1xxhG1 ASP 246 H -0.02 0.29 -0.03 -0.55 8.40 8.10 1xxhG1 ASP 246 HA -0.02 0.18 0.95 -0.75 4.63 4.98 1xxhG1 ASP 246 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1xxhG1 ASP 246 HB3 -0.03 0.17 -0.38 -0.04 2.70 2.42 1xxhG1 ASP 247 H -0.01 0.26 0.08 -0.55 8.40 8.18 1xxhG1 ASP 247 HA -0.01 0.11 0.35 -0.75 4.63 4.32 1xxhG1 ASP 247 HB2 -0.01 0.03 0.07 -0.04 2.71 2.76 1xxhG1 ASP 247 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 1xxhG1 GLN 248 H -0.01 0.12 -0.22 -0.55 8.47 7.81 1xxhG1 GLN 248 HA -0.01 0.04 0.58 -0.75 4.36 4.23 1xxhG1 GLN 248 HB2 -0.01 0.04 0.01 -0.04 2.15 2.14 1xxhG1 GLN 248 HB3 -0.01 0.02 -0.08 -0.04 2.02 1.92 1xxhG1 GLN 248 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.36 1xxhG1 GLN 248 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.27 1xxhG1 GLN 248 HE21 -0.00 0.08 -0.05 -0.04 6.97 6.96 1xxhG1 GLN 248 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1xxhG1 ALA 249 H -0.02 0.18 -0.18 -0.55 8.40 7.84 1xxhG1 ALA 249 HA -0.01 0.01 0.24 -0.75 4.34 3.83 1xxhG1 ALA 249 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1xxhG1 LEU 250 H -0.01 -0.05 -1.30 -0.55 8.37 6.47 1xxhG1 LEU 250 HA -0.01 0.03 0.60 -0.75 4.35 4.22 1xxhG1 LEU 250 HB2 -0.01 0.26 0.19 -0.04 1.64 2.04 1xxhG1 LEU 250 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1xxhG1 LEU 250 HG -0.01 -0.05 -0.09 -0.04 1.64 1.45 1xxhG1 LEU 250 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1xxhG1 LEU 250 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1xxhG1 SER 251 H -0.01 0.14 0.43 -0.55 8.46 8.47 1xxhG1 SER 251 HA -0.01 0.00 0.39 -0.75 4.49 4.12 1xxhG1 SER 251 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.88 1xxhG1 SER 251 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 1xxhG1 LEU 252 H -0.00 0.34 -0.66 -0.55 8.37 7.49 1xxhG1 LEU 252 HA 0.00 0.01 0.26 -0.75 4.35 3.87 1xxhG1 LEU 252 HB2 0.01 -0.08 -0.19 -0.04 1.64 1.34 1xxhG1 LEU 252 HB3 0.01 0.12 -0.17 -0.04 1.64 1.56 1xxhG1 LEU 252 HG 0.03 -0.00 -0.06 -0.04 1.64 1.56 1xxhG1 LEU 252 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1xxhG1 LEU 252 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1xxhG1 VAL 253 H -0.02 0.59 -0.14 -0.55 8.24 8.12 1xxhG1 VAL 253 HA -0.07 0.06 0.45 -0.75 4.13 3.81 1xxhG1 VAL 253 HB -0.04 0.04 0.12 -0.04 2.12 2.20 1xxhG1 VAL 253 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.78 1xxhG1 VAL 253 HG23 -0.01 0.03 0.13 -0.04 0.95 1.06 1xxhG1 GLU 254 H -0.03 0.41 -0.10 -0.55 8.60 8.33 1xxhG1 GLU 254 HA -0.04 0.07 0.35 -0.75 4.29 3.92 1xxhG1 GLU 254 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1xxhG1 GLU 254 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 1xxhG1 GLU 254 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 1xxhG1 GLU 254 HG3 -0.02 0.06 -0.14 -0.04 2.34 2.20 1xxhG1 ALA 255 H -0.01 0.83 -0.05 -0.55 8.40 8.62 1xxhG1 ALA 255 HA 0.01 -0.02 0.27 -0.75 4.34 3.85 1xxhG1 ALA 255 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1xxhG1 MET 256 H -0.05 0.25 -1.23 -0.55 8.47 6.89 1xxhG1 MET 256 HA -0.01 0.01 0.56 -0.75 4.52 4.33 1xxhG1 MET 256 HB2 -0.06 0.10 0.15 -0.04 2.15 2.29 1xxhG1 MET 256 HB3 -0.19 0.24 0.28 -0.04 2.03 2.32 1xxhG1 MET 256 HG2 -0.15 -0.00 -0.11 -0.04 2.63 2.32 1xxhG1 MET 256 HG3 -0.05 -0.07 0.01 -0.04 2.56 2.41 1xxhG1 MET 256 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.95 1xxhG1 VAL 257 H -0.16 0.58 0.19 -0.55 8.24 8.30 1xxhG1 VAL 257 HA -0.32 0.06 0.43 -0.75 4.13 3.54 1xxhG1 VAL 257 HB -0.05 0.03 0.05 -0.04 2.12 2.10 1xxhG1 VAL 257 HG13 0.06 -0.00 0.07 -0.04 0.97 1.05 1xxhG1 VAL 257 HG23 -0.40 0.06 0.04 -0.04 0.95 0.60 1xxhG1 GLU 258 H 0.04 0.26 -0.52 -0.55 8.60 7.84 1xxhG1 GLU 258 HA 0.09 0.16 0.63 -0.75 4.29 4.42 1xxhG1 GLU 258 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 1xxhG1 GLU 258 HB3 0.03 -0.07 0.08 -0.04 1.99 2.00 1xxhG1 GLU 258 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 1xxhG1 GLU 258 HG3 0.02 0.09 -0.11 -0.04 2.34 2.30 1xxhG1 ALA 259 H 0.24 0.42 -0.54 -0.55 8.40 7.98 1xxhG1 ALA 259 HA 0.25 0.08 0.33 -0.75 4.34 4.24 1xxhG1 ALA 259 HB3 -0.14 0.09 0.05 -0.04 1.41 1.37 1xxhG1 ASN 260 H 0.06 0.06 -0.84 -0.55 8.53 7.26 1xxhG1 ASN 260 HA 0.03 0.11 0.44 -0.75 4.76 4.57 1xxhG1 ASN 260 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 1xxhG1 ASN 260 HB3 0.02 -0.23 0.18 -0.04 2.79 2.73 1xxhG1 ASN 260 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 1xxhG1 ASN 260 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 1xxhG1 GLY 261 H 0.04 0.81 0.37 -0.55 8.43 9.10 1xxhG1 GLY 261 HA2 0.04 0.01 0.26 -0.51 4.01 3.82 1xxhG1 GLY 261 HA3 0.04 0.12 0.32 -0.51 4.01 3.97 1xxhG1 GLU 262 H 0.02 0.09 -0.52 -0.55 8.60 7.64 1xxhG1 GLU 262 HA 0.02 0.06 0.38 -0.75 4.29 4.00 1xxhG1 GLU 262 HB2 0.02 0.02 -0.05 -0.04 2.09 2.03 1xxhG1 GLU 262 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1xxhG1 GLU 262 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1xxhG1 GLU 262 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 1xxhG1 ARG 263 H 0.02 0.27 -0.01 -0.55 8.46 8.19 1xxhG1 ARG 263 HA 0.02 0.03 0.41 -0.75 4.34 4.04 1xxhG1 ARG 263 HB2 0.02 -0.00 0.11 -0.04 1.90 1.98 1xxhG1 ARG 263 HB3 0.02 0.11 0.13 -0.04 1.80 2.01 1xxhG1 ARG 263 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 1xxhG1 ARG 263 HG3 0.01 -0.03 -0.20 -0.04 1.67 1.41 1xxhG1 ARG 263 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1xxhG1 ARG 263 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1xxhG1 VAL 264 H 0.03 0.51 -0.21 -0.55 8.24 8.02 1xxhG1 VAL 264 HA 0.03 -0.03 0.21 -0.75 4.13 3.59 1xxhG1 VAL 264 HB 0.04 0.14 0.08 -0.04 2.12 2.33 1xxhG1 VAL 264 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1xxhG1 VAL 264 HG23 0.03 0.04 -0.31 -0.04 0.95 0.68 1xxhG1 MET 265 H 0.03 0.65 -0.09 -0.55 8.47 8.52 1xxhG1 MET 265 HA 0.05 -0.03 0.43 -0.75 4.52 4.22 1xxhG1 MET 265 HB2 0.03 0.11 0.07 -0.04 2.15 2.33 1xxhG1 MET 265 HB3 0.03 -0.07 0.04 -0.04 2.03 1.99 1xxhG1 MET 265 HG2 0.03 0.37 0.15 -0.04 2.63 3.14 1xxhG1 MET 265 HG3 0.03 -0.02 0.01 -0.04 2.56 2.54 1xxhG1 MET 265 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.06 1xxhG1 ALA 266 H 0.03 0.48 -0.26 -0.55 8.40 8.10 1xxhG1 ALA 266 HA 0.03 0.00 0.42 -0.75 4.34 4.03 1xxhG1 ALA 266 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1xxhG1 LEU 267 H 0.03 0.58 -0.24 -0.55 8.37 8.20 1xxhG1 LEU 267 HA 0.02 0.03 0.43 -0.75 4.35 4.08 1xxhG1 LEU 267 HB2 0.03 0.18 0.04 -0.04 1.64 1.85 1xxhG1 LEU 267 HB3 0.02 -0.14 -0.07 -0.04 1.64 1.41 1xxhG1 LEU 267 HG 0.02 0.53 -0.06 -0.04 1.64 2.09 1xxhG1 LEU 267 HD13 0.01 -0.04 -0.27 -0.04 0.93 0.60 1xxhG1 LEU 267 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 1xxhG1 ILE 268 H 0.07 0.45 -0.14 -0.55 8.25 8.08 1xxhG1 ILE 268 HA 0.15 0.01 0.42 -0.75 4.18 4.00 1xxhG1 ILE 268 HB 0.10 0.17 0.23 -0.04 1.89 2.34 1xxhG1 ILE 268 HG12 0.16 -0.07 -0.03 -0.04 1.49 1.52 1xxhG1 ILE 268 HG13 0.09 0.23 0.01 -0.04 1.21 1.50 1xxhG1 ILE 268 HG23 0.24 -0.02 -0.14 -0.04 0.93 0.97 1xxhG1 ILE 268 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.81 1xxhG1 ASN 269 H 0.08 0.78 0.04 -0.55 8.53 8.89 1xxhG1 ASN 269 HA 0.13 -0.01 0.39 -0.75 4.76 4.52 1xxhG1 ASN 269 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 1xxhG1 ASN 269 HB3 0.05 0.08 0.04 -0.04 2.79 2.91 1xxhG1 ASN 269 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1xxhG1 ASN 269 HD22 0.03 0.03 -0.07 -0.04 7.74 7.69 1xxhG1 GLU 270 H 0.05 0.29 -0.61 -0.55 8.60 7.78 1xxhG1 GLU 270 HA 0.03 0.04 0.45 -0.75 4.29 4.05 1xxhG1 GLU 270 HB2 0.02 0.16 0.15 -0.04 2.09 2.39 1xxhG1 GLU 270 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 1xxhG1 GLU 270 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.10 1xxhG1 GLU 270 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1xxhG1 ALA 271 H 0.04 0.44 -0.26 -0.55 8.40 8.06 1xxhG1 ALA 271 HA -0.06 0.04 0.49 -0.75 4.34 4.06 1xxhG1 ALA 271 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 1xxhG1 ALA 272 H 0.12 0.80 0.04 -0.55 8.40 8.82 1xxhG1 ALA 272 HA 0.04 -0.09 0.38 -0.75 4.34 3.92 1xxhG1 ALA 272 HB3 0.39 0.02 0.09 -0.04 1.41 1.88 1xxhG1 ALA 273 H 0.04 0.29 -0.72 -0.55 8.40 7.46 1xxhG1 ALA 273 HA 0.04 0.05 0.49 -0.75 4.34 4.16 1xxhG1 ALA 273 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1xxhG1 ARG 274 H -0.05 0.55 -0.50 -0.55 8.46 7.91 1xxhG1 ARG 274 HA -0.03 0.19 0.89 -0.75 4.34 4.64 1xxhG1 ARG 274 HB2 -0.05 -0.07 0.17 -0.04 1.90 1.91 1xxhG1 ARG 274 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.69 1xxhG1 ARG 274 HG2 -0.10 0.56 0.13 -0.04 1.67 2.22 1xxhG1 ARG 274 HG3 -0.12 -0.05 -0.22 -0.04 1.67 1.25 1xxhG1 ARG 274 HD2 -0.06 -0.07 0.02 -0.04 3.22 3.07 1xxhG1 ARG 274 HD3 -0.05 0.03 0.00 -0.04 3.22 3.17 1xxhG1 GLY 275 H -0.04 0.29 -0.18 -0.55 8.43 7.96 1xxhG1 GLY 275 HA2 -0.05 -0.03 0.39 -0.51 4.01 3.81 1xxhG1 GLY 275 HA3 -0.05 0.04 0.33 -0.51 4.01 3.83 1xxhG1 ILE 276 H -0.45 0.12 0.06 -0.55 8.25 7.43 1xxhG1 ILE 276 HA -0.27 0.30 1.06 -0.75 4.18 4.51 1xxhG1 ILE 276 HB -0.97 -0.04 -0.11 -0.04 1.89 0.73 1xxhG1 ILE 276 HG12 -0.23 0.08 -0.12 -0.04 1.49 1.18 1xxhG1 ILE 276 HG13 -0.27 0.12 -0.43 -0.04 1.21 0.58 1xxhG1 ILE 276 HG23 -0.47 -0.06 -0.56 -0.04 0.93 -0.19 1xxhG1 ILE 276 HD13 -0.23 -0.03 -0.11 -0.04 0.88 0.46 1xxhG1 GLU 277 H -0.20 0.26 0.09 -0.55 8.60 8.20 1xxhG1 GLU 277 HA -0.07 0.10 0.50 -0.75 4.29 4.07 1xxhG1 GLU 277 HB2 -0.05 0.14 0.15 -0.04 2.09 2.29 1xxhG1 GLU 277 HB3 -0.08 0.05 0.24 -0.04 1.99 2.16 1xxhG1 GLU 277 HG2 -0.01 0.12 0.11 -0.04 2.34 2.51 1xxhG1 GLU 277 HG3 0.00 -0.67 0.03 -0.04 2.34 1.66 1xxhG1 TRP 278 H -0.10 0.33 0.31 -0.55 7.97 7.96 1xxhG1 TRP 278 HA 0.00 0.04 0.25 -0.75 4.62 4.16 1xxhG1 TRP 278 HB2 -0.00 -0.02 0.05 -0.04 3.23 3.22 1xxhG1 TRP 278 HB3 0.00 0.08 -0.03 -0.04 3.23 3.24 1xxhG1 TRP 278 HD1 -0.00 -0.03 0.14 -0.04 7.22 7.29 1xxhG1 TRP 278 HE1 0.00 0.02 0.10 -0.04 10.20 10.28 1xxhG1 TRP 278 HE3 0.00 -0.00 0.04 -0.04 7.59 7.59 1xxhG1 TRP 278 HZ2 0.00 0.06 0.09 -0.04 7.44 7.55 1xxhG1 TRP 278 HZ3 0.00 0.00 0.01 -0.04 7.13 7.11 1xxhG1 TRP 278 HH2 0.00 0.06 0.02 -0.04 7.19 7.23 1xxhG1 GLU 279 H 0.14 0.05 -0.35 -0.55 8.60 7.89 1xxhG1 GLU 279 HA 0.10 0.15 0.55 -0.75 4.29 4.34 1xxhG1 GLU 279 HB2 0.08 0.05 0.07 -0.04 2.09 2.24 1xxhG1 GLU 279 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1xxhG1 GLU 279 HG2 0.03 -0.04 -0.18 -0.04 2.34 2.11 1xxhG1 GLU 279 HG3 0.04 0.06 0.03 -0.04 2.34 2.44 1xxhG1 ALA 280 H 0.01 0.10 -0.09 -0.55 8.40 7.88 1xxhG1 ALA 280 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1xxhG1 ALA 280 HB3 -0.04 0.04 0.13 -0.04 1.41 1.49 1xxhG1 LEU 281 H -0.01 0.29 -0.63 -0.55 8.37 7.47 1xxhG1 LEU 281 HA -0.02 0.03 0.52 -0.75 4.35 4.13 1xxhG1 LEU 281 HB2 -0.08 -0.00 -0.02 -0.04 1.64 1.49 1xxhG1 LEU 281 HB3 0.05 0.14 0.11 -0.04 1.64 1.90 1xxhG1 LEU 281 HG 0.03 0.02 -0.14 -0.04 1.64 1.51 1xxhG1 LEU 281 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1xxhG1 LEU 281 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1xxhG1 LEU 282 H 0.06 0.36 0.06 -0.55 8.37 8.30 1xxhG1 LEU 282 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 1xxhG1 LEU 282 HB2 0.06 0.11 0.27 -0.04 1.64 2.04 1xxhG1 LEU 282 HB3 0.04 0.02 0.05 -0.04 1.64 1.70 1xxhG1 LEU 282 HG 0.09 -0.05 0.10 -0.04 1.64 1.74 1xxhG1 LEU 282 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 1xxhG1 LEU 282 HD23 0.03 0.02 0.11 -0.04 0.89 1.01 1xxhG1 VAL 283 H 0.03 0.30 -0.69 -0.55 8.24 7.33 1xxhG1 VAL 283 HA 0.03 0.08 0.52 -0.75 4.13 4.01 1xxhG1 VAL 283 HB 0.02 0.12 0.08 -0.04 2.12 2.30 1xxhG1 VAL 283 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1xxhG1 VAL 283 HG23 0.02 0.07 -0.09 -0.04 0.95 0.90 1xxhG1 GLU 284 H 0.02 0.47 0.07 -0.55 8.60 8.61 1xxhG1 GLU 284 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 1xxhG1 GLU 284 HB2 0.00 0.12 0.27 -0.04 2.09 2.44 1xxhG1 GLU 284 HB3 0.01 -0.08 -0.00 -0.04 1.99 1.88 1xxhG1 GLU 284 HG2 0.00 -0.06 0.09 -0.04 2.34 2.33 1xxhG1 GLU 284 HG3 -0.00 0.23 0.18 -0.04 2.34 2.71 1xxhG1 MET 285 H 0.03 0.52 -0.17 -0.55 8.47 8.31 1xxhG1 MET 285 HA 0.03 0.04 0.43 -0.75 4.52 4.26 1xxhG1 MET 285 HB2 0.04 0.08 0.06 -0.04 2.15 2.29 1xxhG1 MET 285 HB3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1xxhG1 MET 285 HG2 0.01 0.17 0.06 -0.04 2.63 2.83 1xxhG1 MET 285 HG3 0.02 0.05 -0.01 -0.04 2.56 2.58 1xxhG1 MET 285 HE3 0.05 0.00 -0.21 -0.04 2.10 1.90 1xxhG1 LEU 286 H 0.07 0.47 -0.15 -0.55 8.37 8.21 1xxhG1 LEU 286 HA 0.23 0.01 0.40 -0.75 4.35 4.24 1xxhG1 LEU 286 HB2 0.07 0.13 0.25 -0.04 1.64 2.06 1xxhG1 LEU 286 HB3 0.16 -0.06 -0.01 -0.04 1.64 1.69 1xxhG1 LEU 286 HG 0.04 0.03 0.06 -0.04 1.64 1.74 1xxhG1 LEU 286 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.78 1xxhG1 LEU 286 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 1xxhG1 GLY 287 H 0.08 0.67 -0.24 -0.55 8.43 8.39 1xxhG1 GLY 287 HA2 0.13 0.05 0.52 -0.51 4.01 4.19 1xxhG1 GLY 287 HA3 0.07 0.05 0.30 -0.51 4.01 3.93 1xxhG1 LEU 288 H 0.06 0.47 -0.19 -0.55 8.37 8.16 1xxhG1 LEU 288 HA 0.02 0.02 0.65 -0.75 4.35 4.29 1xxhG1 LEU 288 HB2 0.03 0.12 0.20 -0.04 1.64 1.95 1xxhG1 LEU 288 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 1xxhG1 LEU 288 HG 0.03 0.20 0.09 -0.04 1.64 1.92 1xxhG1 LEU 288 HD13 0.01 -0.05 -0.20 -0.04 0.93 0.65 1xxhG1 LEU 288 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1xxhG1 LEU 289 H 0.07 0.87 0.08 -0.55 8.37 8.86 1xxhG1 LEU 289 HA 0.02 0.02 0.38 -0.75 4.35 4.03 1xxhG1 LEU 289 HB2 0.13 0.25 0.13 -0.04 1.64 2.10 1xxhG1 LEU 289 HB3 0.18 0.04 -0.01 -0.04 1.64 1.80 1xxhG1 LEU 289 HG 0.05 -0.03 0.01 -0.04 1.64 1.62 1xxhG1 LEU 289 HD13 0.19 -0.04 -0.19 -0.04 0.93 0.85 1xxhG1 LEU 289 HD23 0.13 0.00 0.11 -0.04 0.89 1.10 1xxhG1 HIS 290 H 0.09 0.15 -0.74 -0.55 8.41 7.36 1xxhG1 HIS 290 HA -0.32 0.10 0.59 -0.75 4.63 4.24 1xxhG1 HIS 290 HB2 -0.19 0.12 0.12 -0.04 3.26 3.27 1xxhG1 HIS 290 HB3 -0.05 0.09 0.16 -0.04 3.20 3.36 1xxhG1 HIS 290 HD2 -0.02 -0.00 -0.06 -0.04 6.97 6.85 1xxhG1 HIS 290 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 1xxhG1 ARG 291 H 0.01 0.44 -0.07 -0.55 8.46 8.29 1xxhG1 ARG 291 HA -0.18 0.02 0.41 -0.75 4.34 3.84 1xxhG1 ARG 291 HB2 -0.00 0.08 0.24 -0.04 1.90 2.18 1xxhG1 ARG 291 HB3 -0.02 0.04 0.18 -0.04 1.80 1.97 1xxhG1 ARG 291 HG2 -0.03 0.00 0.10 -0.04 1.67 1.70 1xxhG1 ARG 291 HG3 -0.05 0.01 0.21 -0.04 1.67 1.81 1xxhG1 ARG 291 HD2 0.00 0.01 0.08 -0.04 3.22 3.27 1xxhG1 ARG 291 HD3 -0.01 -0.06 0.07 -0.04 3.22 3.18 1xxhG1 ILE 292 H -0.08 0.20 -0.91 -0.55 8.25 6.90 1xxhG1 ILE 292 HA -0.05 0.08 0.75 -0.75 4.18 4.20 1xxhG1 ILE 292 HB -0.03 0.11 -0.01 -0.04 1.89 1.93 1xxhG1 ILE 292 HG12 -0.02 -0.10 -0.12 -0.04 1.49 1.21 1xxhG1 ILE 292 HG13 -0.02 0.34 -0.04 -0.04 1.21 1.44 1xxhG1 ILE 292 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1xxhG1 ILE 292 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 1xxhG1 ALA 293 H -0.13 0.32 -0.09 -0.55 8.40 7.96 1xxhG1 ALA 293 HA -0.06 0.11 0.46 -0.75 4.34 4.10 1xxhG1 ALA 293 HB3 -0.12 0.03 0.14 -0.04 1.41 1.41 1xxhG1 MET 294 H -0.16 0.10 -0.71 -0.55 8.47 7.15 1xxhG1 MET 294 HA -0.10 0.17 0.67 -0.75 4.52 4.50 1xxhG1 MET 294 HB2 -0.17 0.08 0.03 -0.04 2.15 2.06 1xxhG1 MET 294 HB3 -0.11 -0.03 -0.06 -0.04 2.03 1.78 1xxhG1 MET 294 HG2 -0.22 0.01 -0.13 -0.04 2.63 2.25 1xxhG1 MET 294 HG3 -0.54 0.18 -0.07 -0.04 2.56 2.09 1xxhG1 MET 294 HE3 -0.21 -0.00 -0.08 -0.04 2.10 1.76 1xxhG1 VAL 295 H -0.07 0.29 -0.03 -0.55 8.24 7.88 1xxhG1 VAL 295 HA -0.04 0.35 0.53 -0.75 4.13 4.23 1xxhG1 VAL 295 HB -0.03 0.07 0.04 -0.04 2.12 2.16 1xxhG1 VAL 295 HG13 -0.02 -0.05 0.12 -0.04 0.97 0.98 1xxhG1 VAL 295 HG23 -0.04 0.05 0.16 -0.04 0.95 1.08 1xxhG1 GLN 296 H -0.05 0.12 -0.98 -0.55 8.47 7.02 1xxhG1 GLN 296 HA -0.02 0.08 0.40 -0.75 4.36 4.07 1xxhG1 GLN 296 HB2 -0.03 0.19 0.07 -0.04 2.15 2.35 1xxhG1 GLN 296 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1xxhG1 GLN 296 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.39 1xxhG1 GLN 296 HG3 -0.01 0.18 0.12 -0.04 2.39 2.65 1xxhG1 GLN 296 HE21 0.00 -0.13 0.09 -0.04 6.97 6.89 1xxhG1 GLN 296 HE22 -0.00 0.01 0.07 -0.04 7.69 7.72 1xxhG1 LEU 297 H -0.03 -0.02 -0.62 -0.55 8.37 7.15 1xxhG1 LEU 297 HA -0.02 0.08 0.62 -0.75 4.35 4.27 1xxhG1 LEU 297 HB2 -0.03 0.08 -0.21 -0.04 1.64 1.44 1xxhG1 LEU 297 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.56 1xxhG1 LEU 297 HG -0.02 -0.07 0.03 -0.04 1.64 1.54 1xxhG1 LEU 297 HD13 -0.01 -0.00 0.14 -0.04 0.93 1.02 1xxhG1 LEU 297 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1xxhG1 SER 298 H -0.03 0.09 -0.05 -0.55 8.46 7.93 1xxhG1 SER 298 HA -0.01 0.10 0.56 -0.75 4.49 4.38 1xxhG1 SER 298 HB2 -0.02 -0.11 0.02 -0.04 3.95 3.80 1xxhG1 SER 298 HB3 -0.02 0.14 -0.11 -0.04 3.93 3.90 1xxhG1 PRO 299 HA -0.02 0.17 0.63 -0.51 4.44 4.72 1xxhG1 PRO 299 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 1xxhG1 PRO 299 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xxhG1 PRO 299 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 1xxhG1 PRO 299 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1xxhG1 PRO 299 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1xxhG1 PRO 299 HD3 -0.01 0.20 0.11 -0.04 3.65 3.91 1xxhG1 ALA 300 H -0.01 0.14 -0.17 -0.55 8.40 7.81 1xxhG1 ALA 300 HA -0.01 0.10 0.48 -0.75 4.34 4.15 1xxhG1 ALA 300 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1xxhG1 ALA 301 H -0.02 0.40 -0.80 -0.55 8.40 7.44 1xxhG1 ALA 301 HA -0.02 0.18 0.76 -0.75 4.34 4.50 1xxhG1 ALA 301 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1xxhG1 LEU 302 H -0.01 0.22 -0.34 -0.55 8.37 7.69 1xxhG1 LEU 302 HA -0.01 0.09 0.93 -0.75 4.35 4.61 1xxhG1 LEU 302 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1xxhG1 LEU 302 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1xxhG1 LEU 302 HG -0.01 0.07 -0.06 -0.04 1.64 1.60 1xxhG1 LEU 302 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1xxhG1 LEU 302 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1xxhG1 GLY 303 H -0.01 0.12 0.03 -0.55 8.43 8.03 1xxhG1 GLY 303 HA2 -0.01 0.17 0.27 -0.51 4.01 3.94 1xxhG1 GLY 303 HA3 -0.00 -0.08 0.40 -0.51 4.01 3.82 1xxhG1 ASN 304 H -0.00 0.10 0.16 -0.55 8.53 8.24 1xxhG1 ASN 304 HA -0.00 0.25 0.68 -0.75 4.76 4.94 1xxhG1 ASN 304 HB2 -0.00 0.02 0.02 -0.04 2.88 2.88 1xxhG1 ASN 304 HB3 -0.00 0.07 0.10 -0.04 2.79 2.92 1xxhG1 ASN 304 HD21 0.00 0.04 0.06 -0.04 7.03 7.09 1xxhG1 ASN 304 HD22 -0.00 0.06 0.06 -0.04 7.74 7.81 1xxhG1 ASP 305 H -0.00 0.10 0.05 -0.55 8.40 8.00 1xxhG1 ASP 305 HA -0.00 0.27 0.96 -0.75 4.63 5.10 1xxhG1 ASP 305 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 1xxhG1 ASP 305 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 1xxhG1 MET 306 H -0.00 0.22 -0.46 -0.55 8.47 7.68 1xxhG1 MET 306 HA -0.00 0.12 0.49 -0.75 4.52 4.38 1xxhG1 MET 306 HB2 -0.01 0.12 -0.11 -0.04 2.15 2.12 1xxhG1 MET 306 HB3 -0.01 0.01 0.15 -0.04 2.03 2.14 1xxhG1 MET 306 HG2 -0.00 -0.15 -0.04 -0.04 2.63 2.40 1xxhG1 MET 306 HG3 -0.01 0.08 0.09 -0.04 2.56 2.68 1xxhG1 MET 306 HE3 -0.00 -0.02 -0.23 -0.04 2.10 1.81 1xxhG1 ALA 307 H -0.00 0.07 -0.82 -0.55 8.40 7.10 1xxhG1 ALA 307 HA -0.00 0.11 0.28 -0.75 4.34 3.97 1xxhG1 ALA 307 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 1xxhG1 ALA 308 H -0.00 0.14 -0.07 -0.55 8.40 7.92 1xxhG1 ALA 308 HA -0.00 0.07 0.31 -0.75 4.34 3.97 1xxhG1 ALA 308 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1xxhG1 ILE 309 H -0.00 0.03 -0.50 -0.55 8.25 7.22 1xxhG1 ILE 309 HA -0.00 0.10 0.56 -0.75 4.18 4.08 1xxhG1 ILE 309 HB -0.01 0.04 0.05 -0.04 1.89 1.93 1xxhG1 ILE 309 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1xxhG1 ILE 309 HG13 -0.00 -0.10 -0.06 -0.04 1.21 1.01 1xxhG1 ILE 309 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.72 1xxhG1 ILE 309 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 1xxhG1 GLU 310 H -0.01 0.75 0.10 -0.55 8.60 8.90 1xxhG1 GLU 310 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 1xxhG1 GLU 310 HB2 -0.00 0.04 0.01 -0.04 2.09 2.09 1xxhG1 GLU 310 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1xxhG1 GLU 310 HG2 -0.01 -0.09 -0.03 -0.04 2.34 2.18 1xxhG1 GLU 310 HG3 -0.01 0.13 0.18 -0.04 2.34 2.61 1xxhG1 LEU 311 H -0.00 0.17 0.02 -0.55 8.37 8.00 1xxhG1 LEU 311 HA -0.00 0.01 0.40 -0.75 4.35 4.00 1xxhG1 LEU 311 HB2 -0.00 0.01 0.15 -0.04 1.64 1.76 1xxhG1 LEU 311 HB3 -0.00 -0.02 0.23 -0.04 1.64 1.80 1xxhG1 LEU 311 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 1xxhG1 LEU 311 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1xxhG1 LEU 311 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1xxhG1 ARG 312 H -0.00 0.28 0.11 -0.55 8.46 8.29 1xxhG1 ARG 312 HA -0.00 0.01 0.32 -0.75 4.34 3.91 1xxhG1 ARG 312 HB2 -0.01 -0.06 -0.02 -0.04 1.90 1.78 1xxhG1 ARG 312 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 1xxhG1 ARG 312 HG2 -0.00 -0.02 0.10 -0.04 1.67 1.70 1xxhG1 ARG 312 HG3 -0.00 0.18 0.22 -0.04 1.67 2.03 1xxhG1 ARG 312 HD2 -0.00 0.01 0.05 -0.04 3.22 3.23 1xxhG1 ARG 312 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 1xxhG1 MET 313 H -0.01 0.15 -0.74 -0.55 8.47 7.32 1xxhG1 MET 313 HA -0.01 0.02 0.40 -0.75 4.52 4.17 1xxhG1 MET 313 HB2 -0.01 0.15 0.09 -0.04 2.15 2.34 1xxhG1 MET 313 HB3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1xxhG1 MET 313 HG2 -0.01 -0.09 -0.13 -0.04 2.63 2.36 1xxhG1 MET 313 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.41 1xxhG1 MET 313 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.01 1xxhG1 ARG 314 H -0.01 0.56 0.18 -0.55 8.46 8.64 1xxhG1 ARG 314 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 1xxhG1 ARG 314 HB2 -0.00 0.06 0.12 -0.04 1.90 2.03 1xxhG1 ARG 314 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1xxhG1 ARG 314 HG2 -0.01 0.17 0.06 -0.04 1.67 1.85 1xxhG1 ARG 314 HG3 -0.01 -0.10 -0.12 -0.04 1.67 1.41 1xxhG1 ARG 314 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1xxhG1 ARG 314 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 1xxhG1 GLU 315 H -0.00 0.74 -0.51 -0.55 8.60 8.28 1xxhG1 GLU 315 HA 0.00 -0.06 0.37 -0.75 4.29 3.84 1xxhG1 GLU 315 HB2 -0.00 -0.03 -0.03 -0.04 2.09 1.99 1xxhG1 GLU 315 HB3 -0.00 0.23 0.10 -0.04 1.99 2.28 1xxhG1 GLU 315 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 1xxhG1 GLU 315 HG3 0.00 0.01 -0.17 -0.04 2.34 2.14 1xxhG1 LEU 316 H -0.00 0.59 0.13 -0.55 8.37 8.54 1xxhG1 LEU 316 HA 0.01 -0.02 0.41 -0.75 4.35 3.99 1xxhG1 LEU 316 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1xxhG1 LEU 316 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 1xxhG1 LEU 316 HG -0.01 0.22 0.20 -0.04 1.64 2.01 1xxhG1 LEU 316 HD13 -0.02 -0.06 -0.03 -0.04 0.93 0.79 1xxhG1 LEU 316 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.79 1xxhG1 ALA 317 H -0.00 0.34 -0.49 -0.55 8.40 7.70 1xxhG1 ALA 317 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1xxhG1 ALA 317 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 1xxhG1 ARG 318 H 0.00 0.35 -0.06 -0.55 8.46 8.20 1xxhG1 ARG 318 HA 0.00 0.12 0.58 -0.75 4.34 4.28 1xxhG1 ARG 318 HB2 0.00 -0.01 0.11 -0.04 1.90 1.97 1xxhG1 ARG 318 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1xxhG1 ARG 318 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1xxhG1 ARG 318 HG3 -0.00 0.23 0.09 -0.04 1.67 1.95 1xxhG1 ARG 318 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1xxhG1 ARG 318 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1xxhG1 THR 319 H 0.01 0.50 0.12 -0.55 8.28 8.36 1xxhG1 THR 319 HA 0.02 0.02 0.40 -0.75 4.39 4.07 1xxhG1 THR 319 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 1xxhG1 THR 319 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1xxhG1 ILE 320 H 0.02 0.33 -0.58 -0.55 8.25 7.47 1xxhG1 ILE 320 HA 0.06 0.15 1.04 -0.75 4.18 4.67 1xxhG1 ILE 320 HB 0.04 0.19 0.11 -0.04 1.89 2.19 1xxhG1 ILE 320 HG12 0.05 0.00 -0.12 -0.04 1.49 1.38 1xxhG1 ILE 320 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 1xxhG1 ILE 320 HG23 0.13 -0.00 -0.03 -0.04 0.93 0.99 1xxhG1 ILE 320 HD13 0.01 -0.04 -0.00 -0.04 0.88 0.80 1xxhG1 PRO 321 HA 0.03 0.16 0.43 -0.51 4.44 4.55 1xxhG1 PRO 321 HB2 0.03 -0.20 0.04 -0.04 2.28 2.11 1xxhG1 PRO 321 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1xxhG1 PRO 321 HG2 0.05 0.02 0.10 -0.04 2.03 2.15 1xxhG1 PRO 321 HG3 0.04 0.10 0.09 -0.04 2.03 2.21 1xxhG1 PRO 321 HD2 0.09 0.01 0.21 -0.04 3.68 3.95 1xxhG1 PRO 321 HD3 0.06 0.32 0.31 -0.04 3.65 4.29 1xxhG1 PRO 322 HA 0.02 0.20 0.67 -0.51 4.44 4.81 1xxhG1 PRO 322 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1xxhG1 PRO 322 HB3 0.00 0.18 0.18 -0.04 2.02 2.34 1xxhG1 PRO 322 HG2 0.01 -0.20 0.23 -0.04 2.03 2.03 1xxhG1 PRO 322 HG3 0.01 0.10 0.15 -0.04 2.03 2.25 1xxhG1 PRO 322 HD2 0.01 0.05 0.29 -0.04 3.68 3.99 1xxhG1 PRO 322 HD3 0.01 0.28 0.23 -0.04 3.65 4.13 1xxhG1 THR 323 H 0.01 0.20 0.10 -0.55 8.28 8.03 1xxhG1 THR 323 HA 0.00 0.08 0.38 -0.75 4.39 4.09 1xxhG1 THR 323 HB -0.00 0.02 0.04 -0.04 4.32 4.34 1xxhG1 THR 323 HG23 -0.01 0.01 0.01 -0.04 1.22 1.20 1xxhG1 ASP 324 H 0.01 0.10 -0.64 -0.55 8.40 7.31 1xxhG1 ASP 324 HA -0.16 0.10 0.53 -0.75 4.63 4.35 1xxhG1 ASP 324 HB2 0.06 0.19 0.01 -0.04 2.71 2.93 1xxhG1 ASP 324 HB3 -0.04 0.02 0.00 -0.04 2.70 2.64 1xxhG1 ILE 325 H 0.06 0.42 -0.08 -0.55 8.25 8.11 1xxhG1 ILE 325 HA 0.26 0.00 0.40 -0.75 4.18 4.09 1xxhG1 ILE 325 HB 0.04 0.19 0.21 -0.04 1.89 2.28 1xxhG1 ILE 325 HG12 0.09 -0.10 0.04 -0.04 1.49 1.48 1xxhG1 ILE 325 HG13 0.08 0.25 0.09 -0.04 1.21 1.59 1xxhG1 ILE 325 HG23 0.02 -0.04 -0.04 -0.04 0.93 0.82 1xxhG1 ILE 325 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1xxhG1 GLN 326 H 0.03 0.32 -0.51 -0.55 8.47 7.76 1xxhG1 GLN 326 HA 0.13 0.03 0.51 -0.75 4.36 4.27 1xxhG1 GLN 326 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 1xxhG1 GLN 326 HB3 0.02 0.19 0.09 -0.04 2.02 2.28 1xxhG1 GLN 326 HG2 0.07 -0.09 -0.05 -0.04 2.40 2.29 1xxhG1 GLN 326 HG3 0.06 -0.02 0.02 -0.04 2.39 2.40 1xxhG1 GLN 326 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1xxhG1 GLN 326 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1xxhG1 LEU 327 H -0.08 0.37 -0.14 -0.55 8.37 7.98 1xxhG1 LEU 327 HA -0.04 0.06 0.60 -0.75 4.35 4.22 1xxhG1 LEU 327 HB2 -0.10 0.02 0.13 -0.04 1.64 1.66 1xxhG1 LEU 327 HB3 -0.31 0.10 0.18 -0.04 1.64 1.57 1xxhG1 LEU 327 HG -0.16 -0.03 -0.21 -0.04 1.64 1.20 1xxhG1 LEU 327 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 1xxhG1 LEU 327 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.77 1xxhG1 TYR 328 H -0.03 0.46 -0.16 -0.55 8.29 8.01 1xxhG1 TYR 328 HA 0.00 0.08 0.52 -0.75 4.56 4.41 1xxhG1 TYR 328 HB2 0.04 0.10 0.14 -0.04 3.06 3.29 1xxhG1 TYR 328 HB3 0.02 -0.06 -0.02 -0.04 2.98 2.87 1xxhG1 TYR 328 HD2 -0.03 -0.04 -0.10 -0.04 7.15 6.94 1xxhG1 TYR 328 HE2 -0.21 0.03 -0.06 -0.04 6.85 6.56 1xxhG1 TYR 329 H 0.28 0.60 -0.02 -0.55 8.29 8.60 1xxhG1 TYR 329 HA 0.06 -0.01 0.39 -0.75 4.56 4.25 1xxhG1 TYR 329 HB2 0.08 0.16 0.15 -0.04 3.06 3.41 1xxhG1 TYR 329 HB3 0.05 0.02 0.19 -0.04 2.98 3.19 1xxhG1 TYR 329 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 1xxhG1 TYR 329 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1xxhG1 GLN 330 H 0.12 0.53 -0.21 -0.55 8.47 8.35 1xxhG1 GLN 330 HA -0.14 -0.02 0.37 -0.75 4.36 3.81 1xxhG1 GLN 330 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 1xxhG1 GLN 330 HB3 0.02 0.46 0.29 -0.04 2.02 2.76 1xxhG1 GLN 330 HG2 -0.04 0.01 0.03 -0.04 2.40 2.36 1xxhG1 GLN 330 HG3 -0.06 0.09 -0.27 -0.04 2.39 2.11 1xxhG1 GLN 330 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 1xxhG1 GLN 330 HE22 -0.05 0.01 0.06 -0.04 7.69 7.67 1xxhG1 THR 331 H 0.00 0.43 -0.38 -0.55 8.28 7.78 1xxhG1 THR 331 HA -0.07 0.02 0.52 -0.75 4.39 4.11 1xxhG1 THR 331 HB 0.04 0.07 0.14 -0.04 4.32 4.52 1xxhG1 THR 331 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1xxhG1 LEU 332 H 0.01 0.69 -0.11 -0.55 8.37 8.42 1xxhG1 LEU 332 HA 0.01 0.00 0.53 -0.75 4.35 4.13 1xxhG1 LEU 332 HB2 0.06 0.09 0.09 -0.04 1.64 1.85 1xxhG1 LEU 332 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 1xxhG1 LEU 332 HG 0.02 -0.02 0.12 -0.04 1.64 1.72 1xxhG1 LEU 332 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1xxhG1 LEU 332 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 1xxhG1 LEU 333 H -0.12 0.37 -0.40 -0.55 8.37 7.68 1xxhG1 LEU 333 HA -0.14 0.00 0.47 -0.75 4.35 3.93 1xxhG1 LEU 333 HB2 -0.41 0.20 0.09 -0.04 1.64 1.47 1xxhG1 LEU 333 HB3 -0.18 0.17 0.23 -0.04 1.64 1.81 1xxhG1 LEU 333 HG -0.27 -0.02 -0.03 -0.04 1.64 1.28 1xxhG1 LEU 333 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.57 1xxhG1 LEU 333 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.53 1xxhG1 ILE 334 H -0.09 0.63 0.09 -0.55 8.25 8.33 1xxhG1 ILE 334 HA -0.06 -0.00 0.36 -0.75 4.18 3.72 1xxhG1 ILE 334 HB -0.07 0.08 0.13 -0.04 1.89 1.99 1xxhG1 ILE 334 HG12 -0.07 -0.07 0.07 -0.04 1.49 1.38 1xxhG1 ILE 334 HG13 -0.08 0.32 0.20 -0.04 1.21 1.61 1xxhG1 ILE 334 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1xxhG1 ILE 334 HD13 -0.08 -0.01 -0.00 -0.04 0.88 0.74 1xxhG1 GLY 335 H -0.04 0.41 -0.46 -0.55 8.43 7.79 1xxhG1 GLY 335 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.78 1xxhG1 GLY 335 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1xxhG1 ARG 336 H -0.01 0.48 -0.16 -0.55 8.46 8.21 1xxhG1 ARG 336 HA 0.03 -0.09 0.37 -0.75 4.34 3.89 1xxhG1 ARG 336 HB2 -0.00 0.05 0.17 -0.04 1.90 2.07 1xxhG1 ARG 336 HB3 -0.02 0.18 0.15 -0.04 1.80 2.07 1xxhG1 ARG 336 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.47 1xxhG1 ARG 336 HG3 0.02 -0.10 0.02 -0.04 1.67 1.57 1xxhG1 ARG 336 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1xxhG1 ARG 336 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.13 1xxhG1 LYS 337 H -0.01 0.40 -0.35 -0.55 8.42 7.90 1xxhG1 LYS 337 HA 0.03 -0.05 0.36 -0.75 4.32 3.90 1xxhG1 LYS 337 HB2 -0.02 0.30 0.22 -0.04 1.87 2.32 1xxhG1 LYS 337 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.67 1xxhG1 LYS 337 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 1xxhG1 LYS 337 HG3 -0.03 0.18 0.01 -0.04 1.46 1.57 1xxhG1 LYS 337 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1xxhG1 LYS 337 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1xxhG1 LYS 337 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1xxhG1 LYS 337 HE3 -0.05 0.00 -0.10 -0.04 2.99 2.80 1xxhG1 GLU 338 H 0.00 0.49 0.01 -0.55 8.60 8.56 1xxhG1 GLU 338 HA 0.05 0.01 0.44 -0.75 4.29 4.03 1xxhG1 GLU 338 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.95 1xxhG1 GLU 338 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1xxhG1 GLU 338 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1xxhG1 GLU 338 HG3 -0.01 0.20 0.08 -0.04 2.34 2.56 1xxhG1 LEU 339 H 0.03 0.55 -0.35 -0.55 8.37 8.05 1xxhG1 LEU 339 HA 0.02 -0.09 0.26 -0.75 4.35 3.78 1xxhG1 LEU 339 HB2 0.04 0.01 0.09 -0.04 1.64 1.73 1xxhG1 LEU 339 HB3 0.04 0.27 0.20 -0.04 1.64 2.11 1xxhG1 LEU 339 HG 0.04 -0.03 -0.25 -0.04 1.64 1.35 1xxhG1 LEU 339 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 1xxhG1 LEU 339 HD23 0.09 -0.04 -0.07 -0.04 0.89 0.83 1xxhG1 PRO 340 HA -0.02 -0.03 0.46 -0.51 4.44 4.33 1xxhG1 PRO 340 HB2 -0.14 0.02 0.00 -0.04 2.28 2.12 1xxhG1 PRO 340 HB3 -0.03 -0.06 0.12 -0.04 2.02 2.01 1xxhG1 PRO 340 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 1xxhG1 PRO 340 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1xxhG1 PRO 340 HD2 0.08 0.36 -0.27 -0.04 3.68 3.81 1xxhG1 PRO 340 HD3 0.04 0.06 0.14 -0.04 3.65 3.84 1xxhG1 TYR 341 H 0.17 0.23 -0.26 -0.55 8.29 7.88 1xxhG1 TYR 341 HA -0.01 -0.01 0.36 -0.75 4.56 4.15 1xxhG1 TYR 341 HB2 -0.01 0.17 0.10 -0.04 3.06 3.27 1xxhG1 TYR 341 HB3 -0.02 -0.06 0.09 -0.04 2.98 2.96 1xxhG1 TYR 341 HD2 -0.01 0.07 0.04 -0.04 7.15 7.21 1xxhG1 TYR 341 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1xxhG1 ALA 342 H 0.04 0.47 -0.74 -0.55 8.40 7.62 1xxhG1 ALA 342 HA 0.02 0.08 0.51 -0.75 4.34 4.20 1xxhG1 ALA 342 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.33 1xxhG1 PRO 343 HA -0.02 0.09 0.35 -0.51 4.44 4.36 1xxhG1 PRO 343 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 1xxhG1 PRO 343 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1xxhG1 PRO 343 HG2 -0.04 -0.04 -0.06 -0.04 2.03 1.85 1xxhG1 PRO 343 HG3 -0.02 0.04 0.04 -0.04 2.03 2.04 1xxhG1 PRO 343 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1xxhG1 PRO 343 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 1xxhG1 ASP 344 H -0.06 0.15 -1.17 -0.55 8.40 6.77 1xxhG1 ASP 344 HA -0.09 0.09 0.43 -0.75 4.63 4.30 1xxhG1 ASP 344 HB2 -0.09 0.33 -0.02 -0.04 2.71 2.89 1xxhG1 ASP 344 HB3 -0.13 -0.13 -0.11 -0.04 2.70 2.29 1xxhG1 ARG 345 H -0.16 0.19 0.15 -0.55 8.46 8.08 1xxhG1 ARG 345 HA -0.13 0.26 0.45 -0.75 4.34 4.17 1xxhG1 ARG 345 HB2 -0.19 -0.04 0.17 -0.04 1.90 1.80 1xxhG1 ARG 345 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 1xxhG1 ARG 345 HG2 -0.02 0.16 -0.05 -0.04 1.67 1.72 1xxhG1 ARG 345 HG3 -0.03 0.06 0.09 -0.04 1.67 1.74 1xxhG1 ARG 345 HD2 0.12 -0.01 0.05 -0.04 3.22 3.34 1xxhG1 ARG 345 HD3 0.15 -0.13 0.01 -0.04 3.22 3.21 1xxhG1 ARG 346 H -0.72 0.13 -0.04 -0.55 8.46 7.28 1xxhG1 ARG 346 HA -1.99 0.08 0.45 -0.75 4.34 2.13 1xxhG1 ARG 346 HB2 -1.20 0.04 0.14 -0.04 1.90 0.84 1xxhG1 ARG 346 HB3 -0.54 -0.02 0.10 -0.04 1.80 1.30 1xxhG1 ARG 346 HG2 -0.41 0.00 -0.18 -0.04 1.67 1.04 1xxhG1 ARG 346 HG3 -1.14 -0.01 0.03 -0.04 1.67 0.51 1xxhG1 ARG 346 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 1xxhG1 ARG 346 HD3 -0.14 0.03 -0.02 -0.04 3.22 3.05 1xxhG1 MET 347 H -0.31 0.08 -0.27 -0.55 8.47 7.41 1xxhG1 MET 347 HA -0.15 0.01 0.29 -0.75 4.52 3.92 1xxhG1 MET 347 HB2 -0.13 -0.04 0.01 -0.04 2.15 1.94 1xxhG1 MET 347 HB3 -0.11 0.16 -0.07 -0.04 2.03 1.96 1xxhG1 MET 347 HG2 -0.06 0.03 -0.07 -0.04 2.63 2.49 1xxhG1 MET 347 HG3 -0.07 -0.03 0.03 -0.04 2.56 2.45 1xxhG1 MET 347 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 1xxhG1 GLY 348 H -0.18 0.28 -0.58 -0.55 8.43 7.41 1xxhG1 GLY 348 HA2 -0.04 0.07 0.47 -0.51 4.01 3.99 1xxhG1 GLY 348 HA3 -0.05 0.12 0.27 -0.51 4.01 3.83 1xxhG1 VAL 349 H -0.14 0.44 -0.09 -0.55 8.24 7.90 1xxhG1 VAL 349 HA 0.05 0.03 0.42 -0.75 4.13 3.88 1xxhG1 VAL 349 HB -0.04 0.13 0.27 -0.04 2.12 2.44 1xxhG1 VAL 349 HG13 0.25 -0.03 -0.08 -0.04 0.97 1.07 1xxhG1 VAL 349 HG23 0.35 0.09 0.11 -0.04 0.95 1.45 1xxhG1 GLU 350 H -0.07 0.46 -0.01 -0.55 8.60 8.43 1xxhG1 GLU 350 HA 0.03 -0.00 0.35 -0.75 4.29 3.91 1xxhG1 GLU 350 HB2 -0.04 0.08 0.04 -0.04 2.09 2.13 1xxhG1 GLU 350 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 1xxhG1 GLU 350 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 1xxhG1 GLU 350 HG3 -0.10 0.16 -0.01 -0.04 2.34 2.34 1xxhG1 MET 351 H -0.03 0.45 -0.29 -0.55 8.47 8.06 1xxhG1 MET 351 HA 0.01 0.02 0.33 -0.75 4.52 4.12 1xxhG1 MET 351 HB2 -0.02 0.36 0.19 -0.04 2.15 2.63 1xxhG1 MET 351 HB3 -0.01 0.03 -0.08 -0.04 2.03 1.93 1xxhG1 MET 351 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.54 1xxhG1 MET 351 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 1xxhG1 MET 351 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1xxhG1 THR 352 H 0.01 0.46 -0.34 -0.55 8.28 7.85 1xxhG1 THR 352 HA 0.01 0.06 0.44 -0.75 4.39 4.14 1xxhG1 THR 352 HB 0.03 0.03 0.22 -0.04 4.32 4.56 1xxhG1 THR 352 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1xxhG1 LEU 353 H 0.04 0.53 0.04 -0.55 8.37 8.43 1xxhG1 LEU 353 HA 0.04 0.01 0.43 -0.75 4.35 4.07 1xxhG1 LEU 353 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 1xxhG1 LEU 353 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 1xxhG1 LEU 353 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1xxhG1 LEU 353 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 1xxhG1 LEU 353 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1xxhG1 LEU 354 H 0.04 0.66 -0.26 -0.55 8.37 8.26 1xxhG1 LEU 354 HA 0.06 -0.04 0.30 -0.75 4.35 3.92 1xxhG1 LEU 354 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 1xxhG1 LEU 354 HB3 0.04 -0.03 0.09 -0.04 1.64 1.70 1xxhG1 LEU 354 HG 0.03 0.21 -0.00 -0.04 1.64 1.83 1xxhG1 LEU 354 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 1xxhG1 LEU 354 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1xxhG1 ARG 355 H 0.05 0.57 -0.92 -0.55 8.46 7.61 1xxhG1 ARG 355 HA 0.11 0.09 0.74 -0.75 4.34 4.52 1xxhG1 ARG 355 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1xxhG1 ARG 355 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 1xxhG1 ARG 355 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.63 1xxhG1 ARG 355 HG3 -0.09 -0.05 0.01 -0.04 1.67 1.50 1xxhG1 ARG 355 HD2 -0.03 0.03 -0.62 -0.04 3.22 2.55 1xxhG1 ARG 355 HD3 -0.30 -0.01 -0.03 -0.04 3.22 2.84 1xxhG1 ALA 356 H 0.07 0.40 0.17 -0.55 8.40 8.50 1xxhG1 ALA 356 HA 0.13 0.05 0.44 -0.75 4.34 4.21 1xxhG1 ALA 356 HB3 0.12 0.01 0.13 -0.04 1.41 1.64 1xxhG1 LEU 357 H 0.12 0.58 -0.04 -0.55 8.37 8.49 1xxhG1 LEU 357 HA 0.25 0.10 0.45 -0.75 4.35 4.40 1xxhG1 LEU 357 HB2 0.10 0.04 0.05 -0.04 1.64 1.79 1xxhG1 LEU 357 HB3 0.10 0.02 -0.02 -0.04 1.64 1.69 1xxhG1 LEU 357 HG 0.14 0.11 0.14 -0.04 1.64 1.99 1xxhG1 LEU 357 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1xxhG1 LEU 357 HD23 0.06 -0.05 0.01 -0.04 0.89 0.87 1xxhG1 ALA 358 H 0.19 0.24 -0.83 -0.55 8.40 7.45 1xxhG1 ALA 358 HA 0.07 0.05 0.80 -0.75 4.34 4.51 1xxhG1 ALA 358 HB3 0.17 0.03 0.14 -0.04 1.41 1.71 1xxhG1 PHE 359 H 0.30 0.21 -0.19 -0.55 8.34 8.12 1xxhG1 PHE 359 HA 0.04 0.15 0.78 -0.75 4.62 4.84 1xxhG1 PHE 359 HB2 0.03 0.07 0.06 -0.04 3.15 3.26 1xxhG1 PHE 359 HB3 0.00 -0.08 0.06 -0.04 3.06 3.01 1xxhG1 PHE 359 HD2 0.01 -0.00 -0.14 -0.04 7.28 7.10 1xxhG1 PHE 359 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.28 1xxhG1 PHE 359 HZ 0.00 -0.06 -0.01 -0.04 7.32 7.22 1xxhG1 HIS 360 H 0.27 0.05 -0.07 -0.55 8.41 8.11 1xxhG1 HIS 360 HA 0.14 -0.04 0.35 -0.75 4.63 4.33 1xxhG1 HIS 360 HB2 0.14 0.04 0.14 -0.04 3.26 3.55 1xxhG1 HIS 360 HB3 0.08 0.02 -0.21 -0.04 3.20 3.05 1xxhG1 HIS 360 HD2 0.10 -0.09 0.04 -0.04 6.97 6.96 1xxhG1 HIS 360 HE1 0.16 0.01 0.10 -0.04 7.75 7.97 1xxhG1 PRO 361 HA 0.07 0.10 0.48 -0.51 4.44 4.58 1xxhG1 PRO 361 HB2 0.15 -0.03 0.12 -0.04 2.28 2.48 1xxhG1 PRO 361 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 1xxhG1 PRO 361 HG2 -0.11 -0.07 0.10 -0.04 2.03 1.91 1xxhG1 PRO 361 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1xxhG1 PRO 361 HD2 0.22 0.07 0.19 -0.04 3.68 4.11 1xxhG1 PRO 361 HD3 -0.08 0.13 0.16 -0.04 3.65 3.81 1xxhG1 ARG 362 H 0.27 0.15 -0.10 -0.55 8.46 8.23 1xxhG1 ARG 362 HA -0.02 0.12 0.91 -0.75 4.34 4.59 1xxhG1 ARG 362 HB2 0.06 -0.06 0.01 -0.04 1.90 1.87 1xxhG1 ARG 362 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 1xxhG1 ARG 362 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.50 1xxhG1 ARG 362 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1xxhG1 ARG 362 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 1xxhG1 ARG 362 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 1xxhG1 MET 363 H -0.07 0.13 0.09 -0.55 8.47 8.07 1xxhG1 MET 363 HA -0.08 -0.01 0.30 -0.75 4.52 3.98 1xxhG1 MET 363 HB2 -0.28 0.37 0.41 -0.04 2.15 2.61 1xxhG1 MET 363 HB3 -0.10 -0.05 0.18 -0.04 2.03 2.01 1xxhG1 MET 363 HG2 -0.09 -0.11 -0.43 -0.04 2.63 1.96 1xxhG1 MET 363 HG3 -0.07 -0.00 -0.09 -0.04 2.56 2.36 1xxhG1 MET 363 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 1xxhG1 PRO 364 HA 0.01 0.16 0.50 -0.51 4.44 4.59 1xxhG1 PRO 364 HB2 -0.05 0.07 -0.06 -0.04 2.28 2.20 1xxhG1 PRO 364 HB3 -0.01 0.23 -0.13 -0.04 2.02 2.07 1xxhG1 PRO 364 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.94 1xxhG1 PRO 364 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 1xxhG1 PRO 364 HD2 -0.05 -0.09 0.18 -0.04 3.68 3.69 1xxhG1 PRO 364 HD3 -0.04 0.24 -0.15 -0.04 3.65 3.66 1xxhG1 LEU 365 H 0.01 0.20 0.22 -0.55 8.37 8.25 1xxhG1 LEU 365 HA -0.00 0.01 0.39 -0.75 4.35 3.99 1xxhG1 LEU 365 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 1xxhG1 LEU 365 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 1xxhG1 LEU 365 HG 0.04 0.28 0.14 -0.04 1.64 2.06 1xxhG1 LEU 365 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 1xxhG1 LEU 365 HD23 0.03 -0.03 0.05 -0.04 0.89 0.89 1xxhG1 PRO 366 HA -0.02 0.16 0.54 -0.51 4.44 4.62 1xxhG1 PRO 366 HB2 -0.01 -0.08 0.06 -0.04 2.28 2.22 1xxhG1 PRO 366 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1xxhG1 PRO 366 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1xxhG1 PRO 366 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 1xxhG1 PRO 366 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 1xxhG1 PRO 366 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 1xxhG1 GLU 367 H -0.01 0.15 0.04 -0.55 8.60 8.23 1xxhG1 GLU 367 HA -0.01 0.05 0.44 -0.75 4.29 4.01 1xxhG1 GLU 367 HB2 -0.01 0.18 0.12 -0.04 2.09 2.34 1xxhG1 GLU 367 HB3 -0.02 0.00 -0.20 -0.04 1.99 1.74 1xxhG1 GLU 367 HG2 -0.01 -0.08 -0.34 -0.04 2.34 1.87 1xxhG1 GLU 367 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1xxhG1 PRO 368 HA -0.01 0.17 0.46 -0.51 4.44 4.55 1xxhG1 PRO 368 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 1xxhG1 PRO 368 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 1xxhG1 PRO 368 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1xxhG1 PRO 368 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1xxhG1 PRO 368 HD2 -0.00 0.15 0.15 -0.04 3.68 3.93 1xxhG1 PRO 368 HD3 -0.00 0.11 0.06 -0.04 3.65 3.77