============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 11 1.040 -6.841 49.297 58.187 -99.200 -91.000 TRP6 11 1.020 -4.704 49.025 59.169 -99.200 -91.000 TYR 29 0.840 -14.189 30.282 34.135 -99.200 -91.000 TYR 33 0.840 -14.322 38.457 46.545 -99.200 -91.000 HIS 37 0.900 -17.040 53.608 40.381 -99.200 -91.000 HIS 41 0.900 -7.878 45.735 43.091 -99.200 -91.000 HIS 53 0.900 -9.769 52.943 38.856 -99.200 -91.000 TYR 109 0.840 -30.000 57.234 41.368 -99.200 -91.000 HIS 110 0.900 -26.947 54.571 43.463 -99.200 -91.000 TYR 137 0.840 -22.132 47.258 48.280 -99.200 -91.000 PHE 152 1.000 -31.405 40.800 31.426 -99.200 -91.000 PHE 157 1.000 -32.822 51.159 33.969 -99.200 -91.000 TYR 167 0.840 -36.412 57.029 48.886 -99.200 -91.000 HIS 168 0.900 -32.061 57.238 45.988 -99.200 -91.000 PHE 170 1.000 -39.585 65.090 49.864 -99.200 -91.000 TYR 175 0.840 -31.670 65.339 56.054 -99.200 -91.000 TYR 176 0.840 -28.452 64.664 52.572 -99.200 -91.000 TYR 183 0.840 -36.648 59.486 34.350 -99.200 -91.000 PHE 217 1.000 -5.228 25.383 38.406 -99.200 -91.000 PHE 220 1.000 -13.770 32.669 43.553 -99.200 -91.000 HIS 232 0.900 -16.798 39.955 60.648 -99.200 -91.000 TYR 235 0.840 -21.061 50.757 61.431 -99.200 -91.000 TYR 237 0.840 -14.775 57.125 61.037 -99.200 -91.000 TYR 258 0.840 -18.337 23.321 46.074 -99.200 -91.000 TYR 261 0.840 -3.224 29.237 49.512 -99.200 -91.000 TYR 269 0.840 4.825 50.278 53.597 -99.200 -91.000 PHE 278 1.000 -2.066 53.027 60.198 -99.200 -91.000 PHE 283 1.000 0.188 60.556 63.260 -99.200 -91.000 PHE 289 1.000 12.630 55.288 54.031 -99.200 -91.000 PHE 297 1.000 1.018 60.751 47.258 -99.200 -91.000 TRP 309 1.040 6.760 51.142 63.080 -99.200 -91.000 TRP6 309 1.020 8.745 50.849 61.806 -99.200 -91.000 PHE 327 1.000 -0.281 36.553 56.760 -99.200 -91.000 TYR 347 0.840 -3.849 46.561 68.720 -99.200 -91.000 TRP 365 1.040 -10.576 49.698 66.504 -99.200 -91.000 TRP6 365 1.020 -8.655 48.463 65.955 -99.200 -91.000 TYR 372 0.840 5.223 49.782 67.493 -99.200 -91.000 TRP 378 1.040 16.325 45.014 54.401 -99.200 -91.000 TRP6 378 1.020 14.497 44.154 55.644 -99.200 -91.000 PHE 383 1.000 12.597 47.637 42.200 -99.200 -91.000 TYR 398 0.840 9.557 42.831 58.825 -99.200 -91.000 PHE 429 1.000 -5.032 28.771 40.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1juyA1 GLY 1 HA2 0.06 -0.15 0.10 -0.51 4.01 3.52 1juyA1 GLY 1 HA3 0.05 -0.07 -0.02 -0.51 4.01 3.46 1juyA1 ASN 2 H 0.11 0.08 0.04 -0.55 8.53 8.22 1juyA1 ASN 2 HD21 0.12 -0.02 0.07 -0.04 7.03 7.16 1juyA1 ASN 2 HD22 0.12 0.01 0.03 -0.04 7.74 7.86 1juyA1 ASN 2 HA 0.09 0.07 0.29 -0.75 4.76 4.46 1juyA1 ASN 2 HB2 0.16 -0.10 0.09 -0.04 2.88 2.99 1juyA1 ASN 2 HB3 0.23 0.21 -0.09 -0.04 2.79 3.10 1juyA1 ASN 3 H 0.15 0.08 -0.15 -0.55 8.53 8.07 1juyA1 ASN 3 HD21 0.18 -0.08 -0.03 -0.04 7.03 7.06 1juyA1 ASN 3 HD22 0.24 0.43 0.05 -0.04 7.74 8.42 1juyA1 ASN 3 HA 0.29 0.19 0.93 -0.75 4.76 5.42 1juyA1 ASN 3 HB2 0.18 0.12 0.28 -0.04 2.88 3.43 1juyA1 ASN 3 HB3 0.34 -0.10 -0.02 -0.04 2.79 2.97 1juyA1 VAL 4 H 0.14 0.67 0.32 -0.55 8.24 8.82 1juyA1 VAL 4 HA 0.00 0.20 0.98 -0.75 4.13 4.56 1juyA1 VAL 4 HB -0.59 0.01 0.10 -0.04 2.12 1.60 1juyA1 VAL 4 HG13 -0.29 -0.06 -0.20 -0.04 0.97 0.37 1juyA1 VAL 4 HG23 -0.83 0.03 -0.34 -0.04 0.95 -0.23 1juyA1 VAL 5 H 0.09 1.13 0.50 -0.55 8.24 9.42 1juyA1 VAL 5 HA 0.24 0.13 1.12 -0.75 4.13 4.87 1juyA1 VAL 5 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 1juyA1 VAL 5 HG13 0.07 -0.04 -0.16 -0.04 0.97 0.80 1juyA1 VAL 5 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 1juyA1 VAL 6 H 0.19 0.65 0.28 -0.55 8.24 8.81 1juyA1 VAL 6 HA 0.08 0.33 1.01 -0.75 4.13 4.79 1juyA1 VAL 6 HB 0.09 0.04 0.19 -0.04 2.12 2.40 1juyA1 VAL 6 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.82 1juyA1 VAL 6 HG23 0.02 0.02 -0.21 -0.04 0.95 0.73 1juyA1 LEU 7 H 0.07 0.63 0.25 -0.55 8.37 8.77 1juyA1 LEU 7 HA 0.08 0.07 0.89 -0.75 4.35 4.63 1juyA1 LEU 7 HB2 0.09 0.05 0.06 -0.04 1.64 1.80 1juyA1 LEU 7 HB3 0.19 0.02 -0.15 -0.04 1.64 1.66 1juyA1 LEU 7 HG 0.05 0.07 -0.14 -0.04 1.64 1.58 1juyA1 LEU 7 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.64 1juyA1 LEU 7 HD23 0.04 0.04 -0.10 -0.04 0.89 0.83 1juyA1 GLY 8 H 0.02 0.22 0.09 -0.55 8.43 8.22 1juyA1 GLY 8 HA2 -0.01 0.09 0.72 -0.51 4.01 4.30 1juyA1 GLY 8 HA3 -0.02 0.00 0.37 -0.51 4.01 3.86 1juyA1 THR 9 H -0.01 0.60 0.33 -0.55 8.28 8.64 1juyA1 THR 9 HA -0.03 0.11 0.56 -0.75 4.39 4.28 1juyA1 THR 9 HB 0.04 0.05 0.04 -0.04 4.32 4.41 1juyA1 THR 9 HG23 0.19 0.02 -0.12 -0.04 1.22 1.28 1juyA1 GLN 10 H -0.15 0.06 0.05 -0.55 8.47 7.88 1juyA1 GLN 10 HE21 -0.03 0.38 0.14 -0.04 6.97 7.42 1juyA1 GLN 10 HE22 0.02 -0.08 -0.02 -0.04 7.69 7.56 1juyA1 GLN 10 HA -0.74 0.20 0.48 -0.75 4.36 3.55 1juyA1 GLN 10 HB2 -0.16 -0.06 0.21 -0.04 2.15 2.10 1juyA1 GLN 10 HB3 -0.56 0.12 0.14 -0.04 2.02 1.68 1juyA1 GLN 10 HG2 -0.24 0.07 0.02 -0.04 2.40 2.20 1juyA1 GLN 10 HG3 -0.22 -0.08 -0.02 -0.04 2.39 2.03 1juyA1 TRP 11 H -0.02 0.24 0.05 -0.55 7.97 7.70 1juyA1 TRP 11 HE1 -0.25 0.08 -0.04 -0.04 10.20 9.95 1juyA1 TRP 11 HA -0.06 0.10 0.79 -0.75 4.62 4.70 1juyA1 TRP 11 HB2 -0.21 0.32 0.26 -0.04 3.23 3.56 1juyA1 TRP 11 HB3 -0.14 -0.01 0.16 -0.04 3.23 3.20 1juyA1 TRP 11 HD1 -0.13 0.02 -0.15 -0.04 7.22 6.92 1juyA1 TRP 11 HE3 -0.30 0.18 0.09 -0.04 7.59 7.52 1juyA1 TRP 11 HZ2 -0.08 0.03 -0.08 -0.04 7.44 7.27 1juyA1 TRP 11 HZ3 -0.07 -0.06 -0.09 -0.04 7.13 6.88 1juyA1 TRP 11 HH2 0.19 -0.08 -0.09 -0.04 7.19 7.17 1juyA1 GLY 12 H -0.02 0.00 -0.41 -0.55 8.43 7.46 1juyA1 GLY 12 HA2 0.01 0.08 -0.01 -0.51 4.01 3.58 1juyA1 GLY 12 HA3 0.05 0.13 0.32 -0.51 4.01 3.99 1juyA1 ASP 13 H -0.00 0.08 0.10 -0.55 8.40 8.03 1juyA1 ASP 13 HA -0.01 -0.03 0.32 -0.75 4.63 4.16 1juyA1 ASP 13 HB2 0.01 0.29 -0.14 -0.04 2.71 2.82 1juyA1 ASP 13 HB3 0.01 0.09 0.12 -0.04 2.70 2.88 1juyA1 GLU 14 H -0.04 -0.06 -0.39 -0.55 8.60 7.57 1juyA1 GLU 14 HA -0.06 0.22 0.32 -0.75 4.29 4.01 1juyA1 GLU 14 HB2 -0.04 -0.10 -0.12 -0.04 2.09 1.79 1juyA1 GLU 14 HB3 -0.04 0.05 -0.26 -0.04 1.99 1.71 1juyA1 GLU 14 HG2 -0.06 0.07 0.07 -0.04 2.34 2.39 1juyA1 GLU 14 HG3 -0.05 0.17 -0.10 -0.04 2.34 2.32 1juyA1 GLY 15 H -0.06 -0.21 -0.17 -0.55 8.43 7.44 1juyA1 GLY 15 HA2 -0.03 0.06 0.19 -0.51 4.01 3.72 1juyA1 GLY 15 HA3 -0.01 0.31 0.76 -0.51 4.01 4.55 1juyA1 LYS 16 H -0.15 -0.09 0.07 -0.55 8.42 7.70 1juyA1 LYS 16 HA -0.05 0.17 0.34 -0.75 4.32 4.03 1juyA1 LYS 16 HB2 -0.52 -0.06 0.11 -0.04 1.87 1.36 1juyA1 LYS 16 HB3 -0.14 0.17 -0.03 -0.04 1.79 1.75 1juyA1 LYS 16 HG2 -0.05 0.09 -0.28 -0.04 1.46 1.17 1juyA1 LYS 16 HG3 -0.12 -0.23 -0.04 -0.04 1.46 1.03 1juyA1 LYS 16 HD2 -0.05 0.18 -0.17 -0.04 1.69 1.62 1juyA1 LYS 16 HD3 -0.03 -0.13 -0.05 -0.04 1.68 1.42 1juyA1 LYS 16 HE2 -0.53 0.06 0.02 -0.04 2.99 2.49 1juyA1 LYS 16 HE3 -0.01 -0.08 -0.23 -0.04 2.99 2.63 1juyA1 GLY 17 H -0.24 0.02 -0.03 -0.55 8.43 7.63 1juyA1 GLY 17 HA2 0.09 0.08 0.31 -0.51 4.01 3.99 1juyA1 GLY 17 HA3 0.08 0.03 0.18 -0.51 4.01 3.80 1juyA1 LYS 18 H 0.00 0.03 -0.26 -0.55 8.42 7.64 1juyA1 LYS 18 HA 0.02 0.03 0.29 -0.75 4.32 3.90 1juyA1 LYS 18 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 1juyA1 LYS 18 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1juyA1 LYS 18 HG2 0.01 -0.01 -0.52 -0.04 1.46 0.90 1juyA1 LYS 18 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 1juyA1 LYS 18 HD2 0.01 0.18 -0.18 -0.04 1.69 1.67 1juyA1 LYS 18 HD3 0.01 -0.10 -0.09 -0.04 1.68 1.46 1juyA1 LYS 18 HE2 0.00 -0.08 -0.22 -0.04 2.99 2.64 1juyA1 LYS 18 HE3 -0.00 -0.02 -0.37 -0.04 2.99 2.55 1juyA1 ILE 19 H 0.00 0.29 -0.39 -0.55 8.25 7.60 1juyA1 ILE 19 HA 0.01 0.11 0.49 -0.75 4.18 4.04 1juyA1 ILE 19 HB 0.01 0.01 0.04 -0.04 1.89 1.90 1juyA1 ILE 19 HG12 0.01 0.16 -0.04 -0.04 1.49 1.58 1juyA1 ILE 19 HG13 0.02 -0.06 -0.11 -0.04 1.21 1.01 1juyA1 ILE 19 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1juyA1 ILE 19 HD13 0.01 0.00 -0.21 -0.04 0.88 0.64 1juyA1 VAL 20 H 0.02 0.59 -0.07 -0.55 8.24 8.24 1juyA1 VAL 20 HA 0.05 0.04 0.43 -0.75 4.13 3.89 1juyA1 VAL 20 HB 0.06 0.03 0.15 -0.04 2.12 2.33 1juyA1 VAL 20 HG13 0.07 0.00 -0.23 -0.04 0.97 0.77 1juyA1 VAL 20 HG23 0.06 0.07 -0.04 -0.04 0.95 1.00 1juyA1 ASP 21 H 0.04 0.57 -0.00 -0.55 8.40 8.46 1juyA1 ASP 21 HA 0.04 0.14 0.32 -0.75 4.63 4.37 1juyA1 ASP 21 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 1juyA1 ASP 21 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 1juyA1 LEU 22 H 0.03 0.31 -0.44 -0.55 8.37 7.72 1juyA1 LEU 22 HA 0.02 0.07 0.66 -0.75 4.35 4.35 1juyA1 LEU 22 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1juyA1 LEU 22 HB3 0.02 0.03 0.13 -0.04 1.64 1.78 1juyA1 LEU 22 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 1juyA1 LEU 22 HD13 0.01 0.08 0.03 -0.04 0.93 1.01 1juyA1 LEU 22 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1juyA1 LEU 23 H 0.04 0.50 -0.08 -0.55 8.37 8.29 1juyA1 LEU 23 HA 0.08 0.14 0.76 -0.75 4.35 4.57 1juyA1 LEU 23 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 1juyA1 LEU 23 HB3 0.07 -0.04 0.04 -0.04 1.64 1.66 1juyA1 LEU 23 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1juyA1 LEU 23 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1juyA1 LEU 23 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1juyA1 THR 24 H 0.08 0.57 -0.12 -0.55 8.28 8.26 1juyA1 THR 24 HA 0.15 0.03 0.35 -0.75 4.39 4.16 1juyA1 THR 24 HB 0.05 0.01 -0.04 -0.04 4.32 4.30 1juyA1 THR 24 HG23 0.08 -0.00 -0.11 -0.04 1.22 1.15 1juyA1 GLU 25 H 0.07 0.20 -0.82 -0.55 8.60 7.49 1juyA1 GLU 25 HA 0.01 0.01 0.24 -0.75 4.29 3.80 1juyA1 GLU 25 HB2 0.03 0.08 0.04 -0.04 2.09 2.21 1juyA1 GLU 25 HB3 0.05 0.00 -0.02 -0.04 1.99 1.98 1juyA1 GLU 25 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 1juyA1 GLU 25 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 1juyA1 ARG 26 H 0.09 0.26 -0.40 -0.55 8.46 7.85 1juyA1 ARG 26 HA -0.04 0.15 0.72 -0.75 4.34 4.41 1juyA1 ARG 26 HB2 0.10 0.06 0.01 -0.04 1.90 2.04 1juyA1 ARG 26 HB3 0.15 -0.00 0.06 -0.04 1.80 1.97 1juyA1 ARG 26 HG2 0.04 0.02 -0.09 -0.04 1.67 1.59 1juyA1 ARG 26 HG3 0.11 -0.03 -0.05 -0.04 1.67 1.66 1juyA1 ARG 26 HD2 0.42 0.05 -0.02 -0.04 3.22 3.63 1juyA1 ARG 26 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.24 1juyA1 ALA 27 H 0.02 0.36 -0.33 -0.55 8.40 7.91 1juyA1 ALA 27 HA -0.05 0.10 0.65 -0.75 4.34 4.28 1juyA1 ALA 27 HB3 0.11 0.00 -0.03 -0.04 1.41 1.46 1juyA1 LYS 28 H -0.03 0.43 0.36 -0.55 8.42 8.62 1juyA1 LYS 28 HA -0.23 0.32 0.76 -0.75 4.32 4.42 1juyA1 LYS 28 HB2 -0.21 0.02 0.12 -0.04 1.87 1.75 1juyA1 LYS 28 HB3 -0.15 -0.03 0.14 -0.04 1.79 1.72 1juyA1 LYS 28 HG2 -0.41 -0.06 -0.02 -0.04 1.46 0.93 1juyA1 LYS 28 HG3 -1.61 -0.05 -0.19 -0.04 1.46 -0.43 1juyA1 LYS 28 HD2 -0.27 0.14 0.13 -0.04 1.69 1.65 1juyA1 LYS 28 HD3 -0.26 -0.07 0.03 -0.04 1.68 1.34 1juyA1 LYS 28 HE2 -0.25 -0.05 0.00 -0.04 2.99 2.65 1juyA1 LYS 28 HE3 -0.71 -0.10 0.00 -0.04 2.99 2.14 1juyA1 TYR 29 H 0.07 0.32 0.24 -0.55 8.29 8.38 1juyA1 TYR 29 HA -0.02 0.32 1.06 -0.75 4.56 5.18 1juyA1 TYR 29 HB2 -0.06 -0.08 -0.02 -0.04 3.06 2.86 1juyA1 TYR 29 HB3 -0.05 0.00 -0.03 -0.04 2.98 2.86 1juyA1 TYR 29 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 1juyA1 TYR 29 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.71 1juyA1 VAL 30 H 0.10 0.69 0.32 -0.55 8.24 8.81 1juyA1 VAL 30 HA 0.01 0.34 1.00 -0.75 4.13 4.72 1juyA1 VAL 30 HB 0.04 -0.11 -0.03 -0.04 2.12 1.99 1juyA1 VAL 30 HG13 0.05 -0.03 -0.24 -0.04 0.97 0.70 1juyA1 VAL 30 HG23 0.05 0.03 -0.29 -0.04 0.95 0.70 1juyA1 VAL 31 H -0.05 0.76 0.40 -0.55 8.24 8.80 1juyA1 VAL 31 HA 0.05 0.29 1.13 -0.75 4.13 4.83 1juyA1 VAL 31 HB 0.02 -0.06 0.03 -0.04 2.12 2.08 1juyA1 VAL 31 HG13 0.18 -0.00 -0.20 -0.04 0.97 0.90 1juyA1 VAL 31 HG23 -0.19 0.04 -0.29 -0.04 0.95 0.47 1juyA1 ARG 32 H 0.06 0.61 0.36 -0.55 8.46 8.94 1juyA1 ARG 32 HA -0.10 0.32 0.84 -0.75 4.34 4.64 1juyA1 ARG 32 HB2 0.01 0.08 0.29 -0.04 1.90 2.24 1juyA1 ARG 32 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.73 1juyA1 ARG 32 HG2 -0.01 -0.13 -0.02 -0.04 1.67 1.47 1juyA1 ARG 32 HG3 -0.04 0.10 -0.10 -0.04 1.67 1.60 1juyA1 ARG 32 HD2 -0.09 0.28 -0.05 -0.04 3.22 3.32 1juyA1 ARG 32 HD3 -0.05 -0.07 -0.14 -0.04 3.22 2.91 1juyA1 TYR 33 H -0.63 0.25 0.11 -0.55 8.29 7.47 1juyA1 TYR 33 HA 0.11 0.22 0.80 -0.75 4.56 4.95 1juyA1 TYR 33 HB2 0.09 0.02 -0.14 -0.04 3.06 2.99 1juyA1 TYR 33 HB3 0.19 0.04 -0.25 -0.04 2.98 2.91 1juyA1 TYR 33 HD2 0.20 0.04 -0.36 -0.04 7.15 6.99 1juyA1 TYR 33 HE2 0.13 -0.01 -0.36 -0.04 6.85 6.57 1juyA1 GLN 34 H -0.19 0.20 0.02 -0.55 8.47 7.95 1juyA1 GLN 34 HE21 0.05 0.04 -0.29 -0.04 6.97 6.73 1juyA1 GLN 34 HE22 0.07 -0.08 -0.37 -0.04 7.69 7.27 1juyA1 GLN 34 HA 0.16 0.35 0.11 -0.75 4.36 4.23 1juyA1 GLN 34 HB2 0.13 -0.18 -0.01 -0.04 2.15 2.05 1juyA1 GLN 34 HB3 0.21 0.20 0.00 -0.04 2.02 2.39 1juyA1 GLN 34 HG2 0.23 0.20 -0.31 -0.04 2.40 2.48 1juyA1 GLN 34 HG3 0.39 -0.05 -0.37 -0.04 2.39 2.31 1juyA1 GLY 35 H 0.24 0.23 0.12 -0.55 8.43 8.48 1juyA1 GLY 35 HA2 0.14 -0.06 0.26 -0.51 4.01 3.84 1juyA1 GLY 35 HA3 0.05 0.13 0.68 -0.51 4.01 4.36 1juyA1 GLY 36 H 0.03 -0.03 0.04 -0.55 8.43 7.92 1juyA1 GLY 36 HA2 0.04 0.34 0.56 -0.51 4.01 4.44 1juyA1 GLY 36 HA3 0.03 -0.03 0.40 -0.51 4.01 3.90 1juyA1 HIS 37 H -0.02 0.15 0.06 -0.55 8.41 8.06 1juyA1 HIS 37 HA 0.02 0.33 0.71 -0.75 4.63 4.93 1juyA1 HIS 37 HB2 -0.06 0.12 0.17 -0.04 3.26 3.45 1juyA1 HIS 37 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.11 1juyA1 HIS 37 HD2 -0.10 0.11 0.01 -0.04 6.97 6.95 1juyA1 HIS 37 HE1 -0.05 0.09 -0.04 -0.04 7.75 7.70 1juyA1 ASN 38 H -0.08 -0.09 -0.31 -0.55 8.53 7.50 1juyA1 ASN 38 HD21 0.05 -0.01 -0.03 -0.04 7.03 7.00 1juyA1 ASN 38 HD22 0.01 0.04 -0.01 -0.04 7.74 7.75 1juyA1 ASN 38 HA -0.12 0.16 0.64 -0.75 4.76 4.69 1juyA1 ASN 38 HB2 -0.02 0.08 0.03 -0.04 2.88 2.93 1juyA1 ASN 38 HB3 -0.10 -0.12 0.07 -0.04 2.79 2.60 1juyA1 ALA 39 H 0.01 -0.04 -0.16 -0.55 8.40 7.66 1juyA1 ALA 39 HA 0.12 -0.07 0.40 -0.75 4.34 4.04 1juyA1 ALA 39 HB3 -0.14 0.07 0.12 -0.04 1.41 1.42 1juyA1 GLY 40 H 0.27 0.01 -0.01 -0.55 8.43 8.15 1juyA1 GLY 40 HA2 0.17 0.38 0.57 -0.51 4.01 4.61 1juyA1 GLY 40 HA3 0.21 -0.01 0.17 -0.51 4.01 3.86 1juyA1 HIS 41 H -0.02 1.00 0.18 -0.55 8.41 9.01 1juyA1 HIS 41 HA 0.01 -0.01 0.98 -0.75 4.63 4.86 1juyA1 HIS 41 HB2 -0.01 0.10 0.12 -0.04 3.26 3.43 1juyA1 HIS 41 HB3 0.01 -0.18 0.13 -0.04 3.20 3.11 1juyA1 HIS 41 HD2 0.03 -0.14 -0.43 -0.04 6.97 6.38 1juyA1 HIS 41 HE1 -0.02 0.49 0.08 -0.04 7.75 8.26 1juyA1 THR 42 H 0.07 0.11 0.20 -0.55 8.28 8.12 1juyA1 THR 42 HA 0.02 0.30 1.03 -0.75 4.39 4.99 1juyA1 THR 42 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 1juyA1 THR 42 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 1juyA1 LEU 43 H 0.02 1.06 0.45 -0.55 8.37 9.35 1juyA1 LEU 43 HA 0.03 0.10 0.72 -0.75 4.35 4.44 1juyA1 LEU 43 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 1juyA1 LEU 43 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1juyA1 LEU 43 HG 0.02 0.01 -0.12 -0.04 1.64 1.52 1juyA1 LEU 43 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 1juyA1 LEU 43 HD23 0.04 -0.02 -0.40 -0.04 0.89 0.47 1juyA1 VAL 44 H 0.02 0.20 0.04 -0.55 8.24 7.96 1juyA1 VAL 44 HA 0.02 0.47 0.64 -0.75 4.13 4.51 1juyA1 VAL 44 HB 0.03 0.17 -0.30 -0.04 2.12 1.98 1juyA1 VAL 44 HG13 0.04 -0.05 -0.40 -0.04 0.97 0.52 1juyA1 VAL 44 HG23 0.03 -0.00 -0.39 -0.04 0.95 0.55 1juyA1 ILE 45 H 0.02 0.68 0.10 -0.55 8.25 8.50 1juyA1 ILE 45 HA 0.01 0.02 0.86 -0.75 4.18 4.33 1juyA1 ILE 45 HB 0.01 0.08 0.09 -0.04 1.89 2.03 1juyA1 ILE 45 HG12 0.01 0.10 -0.04 -0.04 1.49 1.52 1juyA1 ILE 45 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1juyA1 ILE 45 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 1juyA1 ILE 45 HD13 0.01 -0.02 -0.32 -0.04 0.88 0.51 1juyA1 ASN 46 H 0.01 0.13 0.10 -0.55 8.53 8.23 1juyA1 ASN 46 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1juyA1 ASN 46 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1juyA1 ASN 46 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1juyA1 ASN 46 HB2 0.01 0.11 -0.00 -0.04 2.88 2.96 1juyA1 ASN 46 HB3 0.01 0.04 0.13 -0.04 2.79 2.94 1juyA1 GLY 47 H 0.03 -0.03 -0.40 -0.55 8.43 7.49 1juyA1 GLY 47 HA2 0.04 -0.05 0.17 -0.51 4.01 3.66 1juyA1 GLY 47 HA3 0.03 0.06 0.17 -0.51 4.01 3.76 1juyA1 GLU 48 H 0.02 0.92 -0.45 -0.55 8.60 8.54 1juyA1 GLU 48 HA 0.01 0.08 0.80 -0.75 4.29 4.43 1juyA1 GLU 48 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1juyA1 GLU 48 HB3 0.01 -0.05 0.12 -0.04 1.99 2.02 1juyA1 GLU 48 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 1juyA1 GLU 48 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1juyA1 LYS 49 H 0.01 0.17 0.18 -0.55 8.42 8.23 1juyA1 LYS 49 HA 0.02 0.28 0.90 -0.75 4.32 4.76 1juyA1 LYS 49 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1juyA1 LYS 49 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1juyA1 LYS 49 HG2 0.02 -0.05 -0.14 -0.04 1.46 1.25 1juyA1 LYS 49 HG3 0.03 0.04 -0.05 -0.04 1.46 1.44 1juyA1 LYS 49 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1juyA1 LYS 49 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1juyA1 LYS 49 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1juyA1 LYS 49 HE3 0.02 -0.05 -0.13 -0.04 2.99 2.79 1juyA1 THR 50 H 0.01 0.70 0.26 -0.55 8.28 8.70 1juyA1 THR 50 HA -0.01 0.16 0.75 -0.75 4.39 4.53 1juyA1 THR 50 HB -0.00 -0.11 0.04 -0.04 4.32 4.20 1juyA1 THR 50 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 1juyA1 VAL 51 H -0.04 0.24 0.07 -0.55 8.24 7.96 1juyA1 VAL 51 HA -0.04 0.19 0.94 -0.75 4.13 4.47 1juyA1 VAL 51 HB -0.05 0.01 0.14 -0.04 2.12 2.17 1juyA1 VAL 51 HG13 -0.06 0.05 -0.20 -0.04 0.97 0.71 1juyA1 VAL 51 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.82 1juyA1 LEU 52 H -0.09 0.87 0.28 -0.55 8.37 8.89 1juyA1 LEU 52 HA -0.23 0.09 0.70 -0.75 4.35 4.16 1juyA1 LEU 52 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 1juyA1 LEU 52 HB3 -0.09 0.15 -0.04 -0.04 1.64 1.61 1juyA1 LEU 52 HG -0.04 0.00 -0.18 -0.04 1.64 1.38 1juyA1 LEU 52 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.64 1juyA1 LEU 52 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.67 1juyA1 HIS 53 H -0.13 0.00 0.09 -0.55 8.41 7.82 1juyA1 HIS 53 HA -0.08 0.30 0.72 -0.75 4.63 4.80 1juyA1 HIS 53 HB2 0.03 -0.25 0.21 -0.04 3.26 3.21 1juyA1 HIS 53 HB3 0.05 0.02 0.10 -0.04 3.20 3.34 1juyA1 HIS 53 HD2 0.02 -0.08 0.04 -0.04 6.97 6.90 1juyA1 HIS 53 HE1 0.03 0.36 0.15 -0.04 7.75 8.25 1juyA1 LEU 54 H 0.11 0.04 0.14 -0.55 8.37 8.12 1juyA1 LEU 54 HA 0.02 0.27 0.55 -0.75 4.35 4.44 1juyA1 LEU 54 HB2 0.06 -0.09 -0.08 -0.04 1.64 1.49 1juyA1 LEU 54 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 1juyA1 LEU 54 HG -0.00 0.07 -0.28 -0.04 1.64 1.39 1juyA1 LEU 54 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1juyA1 LEU 54 HD23 -0.04 -0.04 -0.08 -0.04 0.89 0.70 1juyA1 ILE 55 H -0.01 -0.11 0.01 -0.55 8.25 7.60 1juyA1 ILE 55 HA -0.01 0.19 0.43 -0.75 4.18 4.04 1juyA1 ILE 55 HB -0.02 -0.06 0.04 -0.04 1.89 1.80 1juyA1 ILE 55 HG12 -0.00 0.06 -0.08 -0.04 1.49 1.43 1juyA1 ILE 55 HG13 -0.00 -0.17 0.04 -0.04 1.21 1.03 1juyA1 ILE 55 HG23 -0.00 0.06 -0.12 -0.04 0.93 0.82 1juyA1 ILE 55 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 1juyA1 PRO 56 HA -0.00 0.05 0.32 -0.51 4.44 4.30 1juyA1 PRO 56 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.17 1juyA1 PRO 56 HB3 0.03 0.02 -0.09 -0.04 2.02 1.93 1juyA1 PRO 56 HG2 0.03 0.13 -0.07 -0.04 2.03 2.08 1juyA1 PRO 56 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1juyA1 PRO 56 HD2 0.01 0.09 0.06 -0.04 3.68 3.80 1juyA1 PRO 56 HD3 0.00 0.23 0.17 -0.04 3.65 4.01 1juyA1 SER 57 H 0.05 0.15 -0.00 -0.55 8.46 8.11 1juyA1 SER 57 HA 0.03 0.15 0.35 -0.75 4.49 4.26 1juyA1 SER 57 HB2 0.09 -0.00 0.07 -0.04 3.95 4.06 1juyA1 SER 57 HB3 0.06 0.06 0.15 -0.04 3.93 4.16 1juyA1 GLY 58 H 0.02 0.19 -0.78 -0.55 8.43 7.32 1juyA1 GLY 58 HA2 0.03 0.23 0.69 -0.51 4.01 4.45 1juyA1 GLY 58 HA3 0.03 0.07 0.07 -0.51 4.01 3.67 1juyA1 ILE 59 H 0.01 0.25 0.02 -0.55 8.25 7.98 1juyA1 ILE 59 HA 0.00 0.18 0.21 -0.75 4.18 3.81 1juyA1 ILE 59 HB 0.00 0.15 0.06 -0.04 1.89 2.06 1juyA1 ILE 59 HG12 -0.00 -0.08 -0.08 -0.04 1.49 1.28 1juyA1 ILE 59 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.09 1juyA1 ILE 59 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1juyA1 ILE 59 HD13 0.00 0.02 -0.08 -0.04 0.88 0.78 1juyA1 LEU 60 H 0.01 0.01 -0.51 -0.55 8.37 7.32 1juyA1 LEU 60 HA -0.00 0.07 0.19 -0.75 4.35 3.86 1juyA1 LEU 60 HB2 0.01 0.03 -0.13 -0.04 1.64 1.51 1juyA1 LEU 60 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1juyA1 LEU 60 HG 0.01 -0.06 -0.13 -0.04 1.64 1.41 1juyA1 LEU 60 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1juyA1 LEU 60 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1juyA1 ARG 61 H 0.00 0.71 -0.55 -0.55 8.46 8.06 1juyA1 ARG 61 HA -0.01 0.10 0.95 -0.75 4.34 4.63 1juyA1 ARG 61 HB2 -0.01 0.11 -0.00 -0.04 1.90 1.96 1juyA1 ARG 61 HB3 -0.01 -0.07 -0.05 -0.04 1.80 1.63 1juyA1 ARG 61 HG2 0.00 -0.01 -0.23 -0.04 1.67 1.40 1juyA1 ARG 61 HG3 0.01 -0.08 -0.22 -0.04 1.67 1.33 1juyA1 ARG 61 HD2 0.02 -0.00 -0.26 -0.04 3.22 2.94 1juyA1 ARG 61 HD3 0.00 0.06 -0.25 -0.04 3.22 2.99 1juyA1 GLU 62 H -0.02 0.12 0.14 -0.55 8.60 8.30 1juyA1 GLU 62 HA -0.02 0.21 0.53 -0.75 4.29 4.26 1juyA1 GLU 62 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 1juyA1 GLU 62 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 1juyA1 GLU 62 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1juyA1 GLU 62 HG3 -0.03 0.08 -0.20 -0.04 2.34 2.14 1juyA1 ASN 63 H -0.03 -0.01 -0.08 -0.55 8.53 7.87 1juyA1 ASN 63 HD21 -0.03 0.04 -0.16 -0.04 7.03 6.84 1juyA1 ASN 63 HD22 -0.07 0.22 -0.29 -0.04 7.74 7.55 1juyA1 ASN 63 HA -0.06 0.04 0.38 -0.75 4.76 4.36 1juyA1 ASN 63 HB2 -0.07 0.05 0.07 -0.04 2.88 2.89 1juyA1 ASN 63 HB3 -0.05 -0.10 0.08 -0.04 2.79 2.68 1juyA1 VAL 64 H -0.04 0.11 -0.82 -0.55 8.24 6.94 1juyA1 VAL 64 HA -0.11 0.34 0.84 -0.75 4.13 4.44 1juyA1 VAL 64 HB -0.01 0.09 -0.15 -0.04 2.12 2.00 1juyA1 VAL 64 HG13 0.00 -0.07 -0.52 -0.04 0.97 0.34 1juyA1 VAL 64 HG23 -0.02 0.05 -0.24 -0.04 0.95 0.71 1juyA1 THR 65 H -0.14 0.79 0.31 -0.55 8.28 8.69 1juyA1 THR 65 HA -0.01 0.27 0.84 -0.75 4.39 4.74 1juyA1 THR 65 HB 0.11 -0.13 0.17 -0.04 4.32 4.43 1juyA1 THR 65 HG23 0.11 -0.02 -0.11 -0.04 1.22 1.16 1juyA1 SER 66 H 0.03 0.93 0.33 -0.55 8.46 9.20 1juyA1 SER 66 HA 0.05 0.10 0.91 -0.75 4.49 4.79 1juyA1 SER 66 HB2 0.02 0.13 0.03 -0.04 3.95 4.09 1juyA1 SER 66 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.82 1juyA1 ILE 67 H 0.05 0.69 0.44 -0.55 8.25 8.88 1juyA1 ILE 67 HA 0.05 0.25 1.02 -0.75 4.18 4.75 1juyA1 ILE 67 HB 0.04 -0.07 0.17 -0.04 1.89 1.99 1juyA1 ILE 67 HG12 0.11 0.13 -0.21 -0.04 1.49 1.48 1juyA1 ILE 67 HG13 0.02 -0.05 -0.13 -0.04 1.21 1.00 1juyA1 ILE 67 HG23 0.05 -0.03 -0.32 -0.04 0.93 0.59 1juyA1 ILE 67 HD13 0.09 0.01 -0.19 -0.04 0.88 0.75 1juyA1 ILE 68 H 0.04 0.75 0.28 -0.55 8.25 8.78 1juyA1 ILE 68 HA 0.04 0.11 0.97 -0.75 4.18 4.54 1juyA1 ILE 68 HB 0.03 -0.01 0.27 -0.04 1.89 2.13 1juyA1 ILE 68 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 1juyA1 ILE 68 HG13 0.02 0.05 -0.14 -0.04 1.21 1.09 1juyA1 ILE 68 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 1juyA1 ILE 68 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 1juyA1 GLY 69 H 0.09 0.63 0.22 -0.55 8.43 8.82 1juyA1 GLY 69 HA2 0.08 -0.06 0.53 -0.51 4.01 4.06 1juyA1 GLY 69 HA3 0.13 0.18 0.44 -0.51 4.01 4.25 1juyA1 ASN 70 H 0.08 0.10 0.21 -0.55 8.53 8.37 1juyA1 ASN 70 HD21 0.07 0.46 0.05 -0.04 7.03 7.57 1juyA1 ASN 70 HD22 0.07 -0.04 -0.32 -0.04 7.74 7.41 1juyA1 ASN 70 HA 0.06 -0.08 0.32 -0.75 4.76 4.30 1juyA1 ASN 70 HB2 0.06 0.01 -0.05 -0.04 2.88 2.87 1juyA1 ASN 70 HB3 0.06 -0.14 0.12 -0.04 2.79 2.78 1juyA1 GLY 71 H 0.12 0.62 -0.18 -0.55 8.43 8.45 1juyA1 GLY 71 HA2 0.14 -0.01 0.41 -0.51 4.01 4.04 1juyA1 GLY 71 HA3 0.16 0.17 0.44 -0.51 4.01 4.28 1juyA1 VAL 72 H 0.08 0.59 -0.42 -0.55 8.24 7.94 1juyA1 VAL 72 HA 0.08 0.01 0.47 -0.75 4.13 3.94 1juyA1 VAL 72 HB 0.04 0.09 -0.10 -0.04 2.12 2.11 1juyA1 VAL 72 HG13 0.02 -0.01 -0.35 -0.04 0.97 0.59 1juyA1 VAL 72 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.56 1juyA1 VAL 73 H -0.04 0.57 0.26 -0.55 8.24 8.48 1juyA1 VAL 73 HA -0.15 0.27 0.75 -0.75 4.13 4.25 1juyA1 VAL 73 HB -0.25 -0.08 -0.12 -0.04 2.12 1.63 1juyA1 VAL 73 HG13 -0.82 0.03 -0.11 -0.04 0.97 0.04 1juyA1 VAL 73 HG23 -0.21 -0.03 0.00 -0.04 0.95 0.67 1juyA1 LEU 74 H -0.05 0.95 0.22 -0.55 8.37 8.95 1juyA1 LEU 74 HA -0.01 0.07 0.92 -0.75 4.35 4.58 1juyA1 LEU 74 HB2 -0.01 0.13 -0.11 -0.04 1.64 1.61 1juyA1 LEU 74 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1juyA1 LEU 74 HG -0.01 -0.03 -0.13 -0.04 1.64 1.44 1juyA1 LEU 74 HD13 0.00 0.03 -0.11 -0.04 0.93 0.81 1juyA1 LEU 74 HD23 -0.03 -0.03 -0.39 -0.04 0.89 0.40 1juyA1 SER 75 H -0.05 0.20 0.12 -0.55 8.46 8.19 1juyA1 SER 75 HA -0.05 0.40 0.87 -0.75 4.49 4.96 1juyA1 SER 75 HB2 -0.09 0.08 0.05 -0.04 3.95 3.96 1juyA1 SER 75 HB3 -0.41 -0.01 0.21 -0.04 3.93 3.68 1juyA1 PRO 76 HA -0.05 0.10 0.37 -0.51 4.44 4.35 1juyA1 PRO 76 HB2 -0.04 0.00 0.05 -0.04 2.28 2.26 1juyA1 PRO 76 HB3 -0.04 0.09 0.05 -0.04 2.02 2.07 1juyA1 PRO 76 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 1juyA1 PRO 76 HG3 -0.02 0.09 -0.03 -0.04 2.03 2.02 1juyA1 PRO 76 HD2 -0.03 0.12 0.27 -0.04 3.68 4.00 1juyA1 PRO 76 HD3 -0.02 0.39 0.33 -0.04 3.65 4.32 1juyA1 ALA 77 H -0.07 0.13 -0.24 -0.55 8.40 7.67 1juyA1 ALA 77 HA -0.05 0.14 0.38 -0.75 4.34 4.05 1juyA1 ALA 77 HB3 -0.07 0.01 0.05 -0.04 1.41 1.37 1juyA1 ALA 78 H -0.20 0.05 -0.18 -0.55 8.40 7.53 1juyA1 ALA 78 HA -0.14 0.10 0.35 -0.75 4.34 3.90 1juyA1 ALA 78 HB3 -0.48 0.02 0.10 -0.04 1.41 1.00 1juyA1 LEU 79 H -0.10 0.52 -0.21 -0.55 8.37 8.03 1juyA1 LEU 79 HA -0.03 -0.00 0.43 -0.75 4.35 3.99 1juyA1 LEU 79 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.56 1juyA1 LEU 79 HB3 -0.04 0.11 0.11 -0.04 1.64 1.78 1juyA1 LEU 79 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 1juyA1 LEU 79 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1juyA1 LEU 79 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 1juyA1 MET 80 H -0.04 0.57 0.00 -0.55 8.47 8.45 1juyA1 MET 80 HA -0.02 0.02 0.39 -0.75 4.52 4.16 1juyA1 MET 80 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1juyA1 MET 80 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.02 1juyA1 MET 80 HG2 -0.04 0.38 0.16 -0.04 2.63 3.09 1juyA1 MET 80 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.50 1juyA1 MET 80 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.96 1juyA1 LYS 81 H -0.04 0.47 -0.24 -0.55 8.42 8.06 1juyA1 LYS 81 HA -0.01 0.02 0.40 -0.75 4.32 3.97 1juyA1 LYS 81 HB2 -0.04 0.21 0.15 -0.04 1.87 2.16 1juyA1 LYS 81 HB3 -0.02 0.10 0.15 -0.04 1.79 1.97 1juyA1 LYS 81 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1juyA1 LYS 81 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1juyA1 LYS 81 HD2 0.02 0.02 -0.19 -0.04 1.69 1.50 1juyA1 LYS 81 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1juyA1 LYS 81 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1juyA1 LYS 81 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1juyA1 GLU 82 H -0.01 0.60 0.00 -0.55 8.60 8.65 1juyA1 GLU 82 HA 0.02 0.08 0.61 -0.75 4.29 4.24 1juyA1 GLU 82 HB2 0.01 0.08 0.24 -0.04 2.09 2.38 1juyA1 GLU 82 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1juyA1 GLU 82 HG2 0.07 0.08 0.12 -0.04 2.34 2.57 1juyA1 GLU 82 HG3 0.11 0.06 0.10 -0.04 2.34 2.58 1juyA1 MET 83 H -0.01 0.84 0.00 -0.55 8.47 8.76 1juyA1 MET 83 HA -0.01 -0.02 0.40 -0.75 4.52 4.14 1juyA1 MET 83 HB2 -0.01 0.14 0.07 -0.04 2.15 2.31 1juyA1 MET 83 HB3 -0.01 0.06 0.17 -0.04 2.03 2.21 1juyA1 MET 83 HG2 -0.01 -0.02 -0.10 -0.04 2.63 2.46 1juyA1 MET 83 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.46 1juyA1 MET 83 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.94 1juyA1 LYS 84 H -0.01 0.67 -0.04 -0.55 8.42 8.49 1juyA1 LYS 84 HA -0.01 0.02 0.45 -0.75 4.32 4.03 1juyA1 LYS 84 HB2 -0.01 0.20 0.18 -0.04 1.87 2.20 1juyA1 LYS 84 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 1juyA1 LYS 84 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1juyA1 LYS 84 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1juyA1 LYS 84 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1juyA1 LYS 84 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1juyA1 LYS 84 HE2 -0.01 0.08 -0.00 -0.04 2.99 3.02 1juyA1 LYS 84 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1juyA1 GLU 85 H -0.00 0.33 -0.19 -0.55 8.60 8.19 1juyA1 GLU 85 HA 0.00 0.02 0.39 -0.75 4.29 3.94 1juyA1 GLU 85 HB2 0.00 0.09 0.18 -0.04 2.09 2.32 1juyA1 GLU 85 HB3 0.00 -0.02 0.07 -0.04 1.99 2.01 1juyA1 GLU 85 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1juyA1 GLU 85 HG3 0.01 0.28 0.23 -0.04 2.34 2.81 1juyA1 LEU 86 H -0.00 0.53 -0.19 -0.55 8.37 8.16 1juyA1 LEU 86 HA -0.01 0.04 0.39 -0.75 4.35 4.02 1juyA1 LEU 86 HB2 -0.01 0.08 0.15 -0.04 1.64 1.83 1juyA1 LEU 86 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.55 1juyA1 LEU 86 HG -0.01 0.20 0.08 -0.04 1.64 1.87 1juyA1 LEU 86 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.72 1juyA1 LEU 86 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1juyA1 GLU 87 H -0.00 0.54 -0.06 -0.55 8.60 8.53 1juyA1 GLU 87 HA -0.00 0.20 0.47 -0.75 4.29 4.19 1juyA1 GLU 87 HB2 -0.00 0.06 0.28 -0.04 2.09 2.39 1juyA1 GLU 87 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 1juyA1 GLU 87 HG2 -0.00 -0.08 0.12 -0.04 2.34 2.34 1juyA1 GLU 87 HG3 -0.00 0.13 0.19 -0.04 2.34 2.61 1juyA1 ASP 88 H -0.00 0.70 -0.02 -0.55 8.40 8.53 1juyA1 ASP 88 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 1juyA1 ASP 88 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 1juyA1 ASP 88 HB3 -0.00 -0.05 0.07 -0.04 2.70 2.68 1juyA1 ARG 89 H -0.00 0.28 -0.67 -0.55 8.46 7.52 1juyA1 ARG 89 HA -0.00 0.07 0.66 -0.75 4.34 4.32 1juyA1 ARG 89 HB2 -0.00 0.12 0.11 -0.04 1.90 2.09 1juyA1 ARG 89 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.85 1juyA1 ARG 89 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1juyA1 ARG 89 HG3 -0.00 0.15 0.01 -0.04 1.67 1.79 1juyA1 ARG 89 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 1juyA1 ARG 89 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1juyA1 GLY 90 H -0.00 0.55 -0.34 -0.55 8.43 8.09 1juyA1 GLY 90 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1juyA1 GLY 90 HA3 -0.00 0.03 0.44 -0.51 4.01 3.97 1juyA1 ILE 91 H -0.00 0.53 -0.12 -0.55 8.25 8.11 1juyA1 ILE 91 HA -0.00 0.27 0.83 -0.75 4.18 4.52 1juyA1 ILE 91 HB -0.00 0.01 -0.07 -0.04 1.89 1.79 1juyA1 ILE 91 HG12 -0.00 -0.12 -0.16 -0.04 1.49 1.16 1juyA1 ILE 91 HG13 -0.00 0.11 -0.14 -0.04 1.21 1.13 1juyA1 ILE 91 HG23 -0.00 -0.04 -0.27 -0.04 0.93 0.57 1juyA1 ILE 91 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 1juyA1 PRO 92 HA -0.00 0.07 0.55 -0.51 4.44 4.54 1juyA1 PRO 92 HB2 -0.01 -0.06 0.16 -0.04 2.28 2.33 1juyA1 PRO 92 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1juyA1 PRO 92 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 1juyA1 PRO 92 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1juyA1 PRO 92 HD2 -0.01 0.17 0.19 -0.04 3.68 3.99 1juyA1 PRO 92 HD3 -0.01 0.26 -0.09 -0.04 3.65 3.77 1juyA1 VAL 93 H -0.00 0.69 -0.23 -0.55 8.24 8.15 1juyA1 VAL 93 HA -0.00 0.10 0.16 -0.75 4.13 3.63 1juyA1 VAL 93 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 1juyA1 VAL 93 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1juyA1 VAL 93 HG23 -0.00 0.06 0.03 -0.04 0.95 1.00 1juyA1 ARG 94 H -0.00 0.08 -0.19 -0.55 8.46 7.80 1juyA1 ARG 94 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1juyA1 ARG 94 HB2 -0.00 -0.08 0.06 -0.04 1.90 1.84 1juyA1 ARG 94 HB3 -0.00 0.07 -0.12 -0.04 1.80 1.71 1juyA1 ARG 94 HG2 0.00 0.09 0.03 -0.04 1.67 1.75 1juyA1 ARG 94 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1juyA1 ARG 94 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1juyA1 ARG 94 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1juyA1 GLU 95 H -0.00 0.44 -0.30 -0.55 8.60 8.20 1juyA1 GLU 95 HA -0.00 0.09 0.63 -0.75 4.29 4.26 1juyA1 GLU 95 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 1juyA1 GLU 95 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1juyA1 GLU 95 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1juyA1 GLU 95 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1juyA1 ARG 96 H 0.00 0.31 -0.20 -0.55 8.46 8.03 1juyA1 ARG 96 HA -0.00 0.28 1.13 -0.75 4.34 4.99 1juyA1 ARG 96 HB2 -0.00 -0.10 0.09 -0.04 1.90 1.85 1juyA1 ARG 96 HB3 -0.01 0.17 0.10 -0.04 1.80 2.02 1juyA1 ARG 96 HG2 -0.00 0.08 -0.13 -0.04 1.67 1.57 1juyA1 ARG 96 HG3 -0.00 -0.11 -0.16 -0.04 1.67 1.36 1juyA1 ARG 96 HD2 -0.01 0.07 -0.07 -0.04 3.22 3.17 1juyA1 ARG 96 HD3 -0.01 -0.11 -0.13 -0.04 3.22 2.93 1juyA1 LEU 97 H 0.01 0.31 0.10 -0.55 8.37 8.24 1juyA1 LEU 97 HA 0.03 0.35 1.21 -0.75 4.35 5.18 1juyA1 LEU 97 HB2 0.01 -0.10 -0.02 -0.04 1.64 1.49 1juyA1 LEU 97 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 1juyA1 LEU 97 HG 0.02 0.02 -0.41 -0.04 1.64 1.22 1juyA1 LEU 97 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 1juyA1 LEU 97 HD23 0.00 -0.06 -0.13 -0.04 0.89 0.66 1juyA1 LEU 98 H 0.04 0.90 0.48 -0.55 8.37 9.24 1juyA1 LEU 98 HA 0.04 0.34 0.97 -0.75 4.35 4.94 1juyA1 LEU 98 HB2 0.06 -0.09 0.04 -0.04 1.64 1.60 1juyA1 LEU 98 HB3 0.05 -0.04 0.04 -0.04 1.64 1.64 1juyA1 LEU 98 HG 0.05 0.03 -0.29 -0.04 1.64 1.40 1juyA1 LEU 98 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.83 1juyA1 LEU 98 HD23 0.04 0.05 -0.06 -0.04 0.89 0.87 1juyA1 LEU 99 H 0.04 0.80 0.20 -0.55 8.37 8.86 1juyA1 LEU 99 HA 0.04 0.19 1.05 -0.75 4.35 4.88 1juyA1 LEU 99 HB2 0.04 -0.00 -0.27 -0.04 1.64 1.37 1juyA1 LEU 99 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 1juyA1 LEU 99 HG 0.03 0.08 -0.33 -0.04 1.64 1.38 1juyA1 LEU 99 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1juyA1 LEU 99 HD23 0.02 0.07 -0.18 -0.04 0.89 0.76 1juyA1 SER 100 H 0.04 0.34 0.24 -0.55 8.46 8.54 1juyA1 SER 100 HA 0.06 0.25 1.09 -0.75 4.49 5.14 1juyA1 SER 100 HB2 0.06 0.05 0.20 -0.04 3.95 4.22 1juyA1 SER 100 HB3 0.05 0.09 0.10 -0.04 3.93 4.12 1juyA1 GLU 101 H 0.08 0.27 0.27 -0.55 8.60 8.68 1juyA1 GLU 101 HA -0.01 0.08 0.48 -0.75 4.29 4.09 1juyA1 GLU 101 HB2 -0.05 -0.06 0.12 -0.04 2.09 2.05 1juyA1 GLU 101 HB3 0.25 0.11 0.09 -0.04 1.99 2.40 1juyA1 GLU 101 HG2 0.10 -0.05 0.17 -0.04 2.34 2.52 1juyA1 GLU 101 HG3 0.07 0.03 -0.11 -0.04 2.34 2.29 1juyA1 ALA 102 H 0.04 -0.03 -0.22 -0.55 8.40 7.65 1juyA1 ALA 102 HA 0.02 0.10 0.49 -0.75 4.34 4.20 1juyA1 ALA 102 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 1juyA1 CYS 103 H 0.03 -0.01 -0.33 -0.55 8.50 7.65 1juyA1 CYS 103 HA 0.02 0.41 0.44 -0.75 4.58 4.70 1juyA1 CYS 103 HB2 0.01 -0.03 0.13 -0.04 2.97 3.04 1juyA1 CYS 103 HB3 0.00 0.04 0.00 -0.04 2.97 2.97 1juyA1 PRO 104 HA 0.01 0.12 0.68 -0.51 4.44 4.74 1juyA1 PRO 104 HB2 -0.11 -0.13 -0.03 -0.04 2.28 1.96 1juyA1 PRO 104 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 1juyA1 PRO 104 HG2 -0.05 -0.03 0.01 -0.04 2.03 1.93 1juyA1 PRO 104 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1juyA1 PRO 104 HD2 -0.05 0.18 0.24 -0.04 3.68 4.01 1juyA1 PRO 104 HD3 0.01 0.33 0.24 -0.04 3.65 4.18 1juyA1 LEU 105 H 0.05 0.88 0.39 -0.55 8.37 9.14 1juyA1 LEU 105 HA 0.01 0.33 0.90 -0.75 4.35 4.83 1juyA1 LEU 105 HB2 0.13 -0.06 -0.01 -0.04 1.64 1.65 1juyA1 LEU 105 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.58 1juyA1 LEU 105 HG 0.07 -0.06 -0.48 -0.04 1.64 1.12 1juyA1 LEU 105 HD13 0.18 -0.01 -0.20 -0.04 0.93 0.85 1juyA1 LEU 105 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1juyA1 ILE 106 H -0.00 0.88 0.18 -0.55 8.25 8.76 1juyA1 ILE 106 HA 0.09 0.10 0.64 -0.75 4.18 4.25 1juyA1 ILE 106 HB 0.02 -0.13 -0.07 -0.04 1.89 1.67 1juyA1 ILE 106 HG12 -0.15 0.04 -0.28 -0.04 1.49 1.06 1juyA1 ILE 106 HG13 -0.04 0.03 -0.66 -0.04 1.21 0.49 1juyA1 ILE 106 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 1juyA1 ILE 106 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 1juyA1 LEU 107 H 0.21 0.21 0.17 -0.55 8.37 8.41 1juyA1 LEU 107 HA -0.12 0.19 0.94 -0.75 4.35 4.61 1juyA1 LEU 107 HB2 -0.97 -0.04 0.03 -0.04 1.64 0.61 1juyA1 LEU 107 HB3 -0.20 -0.01 0.06 -0.04 1.64 1.45 1juyA1 LEU 107 HG -0.02 0.00 -0.62 -0.04 1.64 0.97 1juyA1 LEU 107 HD13 0.15 0.02 -0.07 -0.04 0.93 0.99 1juyA1 LEU 107 HD23 0.05 0.04 -0.10 -0.04 0.89 0.85 1juyA1 ASP 108 H -0.12 0.23 0.13 -0.55 8.40 8.09 1juyA1 ASP 108 HA -0.07 0.10 0.36 -0.75 4.63 4.27 1juyA1 ASP 108 HB2 -0.04 0.05 0.15 -0.04 2.71 2.82 1juyA1 ASP 108 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.64 1juyA1 TYR 109 H -0.33 0.11 -0.32 -0.55 8.29 7.20 1juyA1 TYR 109 HA -0.07 0.07 0.49 -0.75 4.56 4.30 1juyA1 TYR 109 HB2 -0.13 0.05 0.06 -0.04 3.06 3.00 1juyA1 TYR 109 HB3 -0.05 0.01 0.08 -0.04 2.98 2.98 1juyA1 TYR 109 HD2 -0.35 -0.02 -0.15 -0.04 7.15 6.59 1juyA1 TYR 109 HE2 -0.26 0.04 -0.04 -0.04 6.85 6.55 1juyA1 HIS 110 H -0.58 0.81 -0.04 -0.55 8.41 8.06 1juyA1 HIS 110 HA -0.07 0.05 0.44 -0.75 4.63 4.29 1juyA1 HIS 110 HB2 -0.21 0.13 0.08 -0.04 3.26 3.22 1juyA1 HIS 110 HB3 -0.09 0.04 0.05 -0.04 3.20 3.15 1juyA1 HIS 110 HD2 -0.02 -0.04 -0.12 -0.04 6.97 6.75 1juyA1 HIS 110 HE1 0.02 0.25 0.17 -0.04 7.75 8.15 1juyA1 VAL 111 H -0.03 0.39 -0.39 -0.55 8.24 7.66 1juyA1 VAL 111 HA -0.00 0.00 0.48 -0.75 4.13 3.86 1juyA1 VAL 111 HB -0.01 0.12 0.07 -0.04 2.12 2.25 1juyA1 VAL 111 HG13 -0.01 0.11 0.01 -0.04 0.97 1.04 1juyA1 VAL 111 HG23 0.02 -0.05 -0.23 -0.04 0.95 0.65 1juyA1 ALA 112 H -0.01 0.27 -0.08 -0.55 8.40 8.03 1juyA1 ALA 112 HA -0.03 0.09 0.42 -0.75 4.34 4.06 1juyA1 ALA 112 HB3 0.00 0.05 0.14 -0.04 1.41 1.57 1juyA1 LEU 113 H -0.02 0.62 -0.04 -0.55 8.37 8.37 1juyA1 LEU 113 HA -0.17 0.07 0.39 -0.75 4.35 3.89 1juyA1 LEU 113 HB2 0.00 -0.00 0.16 -0.04 1.64 1.76 1juyA1 LEU 113 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.60 1juyA1 LEU 113 HG -0.05 0.07 0.07 -0.04 1.64 1.69 1juyA1 LEU 113 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 1juyA1 LEU 113 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1juyA1 ASP 114 H -0.01 0.46 -0.18 -0.55 8.40 8.12 1juyA1 ASP 114 HA -0.02 -0.00 0.32 -0.75 4.63 4.17 1juyA1 ASP 114 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.80 1juyA1 ASP 114 HB3 -0.02 0.14 0.10 -0.04 2.70 2.89 1juyA1 ASN 115 H -0.05 0.56 -0.41 -0.55 8.53 8.08 1juyA1 ASN 115 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1juyA1 ASN 115 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 1juyA1 ASN 115 HA -0.04 -0.02 0.47 -0.75 4.76 4.42 1juyA1 ASN 115 HB2 -0.06 0.16 0.27 -0.04 2.88 3.21 1juyA1 ASN 115 HB3 -0.04 -0.03 0.05 -0.04 2.79 2.72 1juyA1 ALA 116 H -0.16 0.73 0.09 -0.55 8.40 8.51 1juyA1 ALA 116 HA -0.17 0.03 0.40 -0.75 4.34 3.84 1juyA1 ALA 116 HB3 -0.86 0.01 0.13 -0.04 1.41 0.64 1juyA1 ARG 117 H -0.19 0.76 -0.06 -0.55 8.46 8.41 1juyA1 ARG 117 HA 0.14 0.05 0.35 -0.75 4.34 4.12 1juyA1 ARG 117 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 1juyA1 ARG 117 HB3 0.06 -0.01 0.03 -0.04 1.80 1.83 1juyA1 ARG 117 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1juyA1 ARG 117 HG3 -0.03 0.09 -0.15 -0.04 1.67 1.54 1juyA1 ARG 117 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 1juyA1 ARG 117 HD3 0.12 0.04 -0.03 -0.04 3.22 3.31 1juyA1 GLU 118 H -0.03 0.46 -0.24 -0.55 8.60 8.25 1juyA1 GLU 118 HA 0.01 -0.02 0.49 -0.75 4.29 4.02 1juyA1 GLU 118 HB2 -0.01 0.19 0.26 -0.04 2.09 2.49 1juyA1 GLU 118 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1juyA1 GLU 118 HG2 -0.01 0.04 0.12 -0.04 2.34 2.45 1juyA1 GLU 118 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.33 1juyA1 LYS 119 H -0.00 0.57 0.02 -0.55 8.42 8.46 1juyA1 LYS 119 HA 0.02 0.01 0.45 -0.75 4.32 4.05 1juyA1 LYS 119 HB2 0.02 -0.02 0.05 -0.04 1.87 1.89 1juyA1 LYS 119 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 1juyA1 LYS 119 HG2 -0.02 0.00 0.11 -0.04 1.46 1.51 1juyA1 LYS 119 HG3 0.04 0.16 0.29 -0.04 1.46 1.91 1juyA1 LYS 119 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1juyA1 LYS 119 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1juyA1 LYS 119 HE2 0.09 0.11 0.02 -0.04 2.99 3.17 1juyA1 LYS 119 HE3 -0.00 -0.14 0.07 -0.04 2.99 2.88 1juyA1 ALA 120 H 0.08 0.60 -0.10 -0.55 8.40 8.44 1juyA1 ALA 120 HA 0.09 0.01 0.32 -0.75 4.34 3.99 1juyA1 ALA 120 HB3 0.25 0.02 0.08 -0.04 1.41 1.71 1juyA1 ARG 121 H 0.05 0.30 -0.66 -0.55 8.46 7.60 1juyA1 ARG 121 HA 0.04 0.03 0.50 -0.75 4.34 4.16 1juyA1 ARG 121 HB2 0.03 0.15 0.02 -0.04 1.90 2.06 1juyA1 ARG 121 HB3 0.03 -0.05 -0.48 -0.04 1.80 1.26 1juyA1 ARG 121 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1juyA1 ARG 121 HG3 0.03 0.30 0.06 -0.04 1.67 2.02 1juyA1 ARG 121 HD2 -0.03 -0.17 0.03 -0.04 3.22 3.02 1juyA1 ARG 121 HD3 -0.04 0.16 0.09 -0.04 3.22 3.39 1juyA1 GLY 122 H 0.04 0.83 -0.11 -0.55 8.43 8.65 1juyA1 GLY 122 HA2 0.02 0.04 0.38 -0.51 4.01 3.95 1juyA1 GLY 122 HA3 0.03 -0.05 0.38 -0.51 4.01 3.86 1juyA1 ALA 123 H 0.02 0.12 0.23 -0.55 8.40 8.23 1juyA1 ALA 123 HA 0.02 0.02 0.35 -0.75 4.34 3.99 1juyA1 ALA 123 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1juyA1 LYS 124 H 0.05 0.64 -0.46 -0.55 8.42 8.09 1juyA1 LYS 124 HA 0.12 0.17 0.77 -0.75 4.32 4.63 1juyA1 LYS 124 HB2 0.06 0.13 0.11 -0.04 1.87 2.12 1juyA1 LYS 124 HB3 0.11 -0.07 0.17 -0.04 1.79 1.96 1juyA1 LYS 124 HG2 0.08 0.01 -0.08 -0.04 1.46 1.43 1juyA1 LYS 124 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 1juyA1 LYS 124 HD2 0.06 0.01 0.03 -0.04 1.69 1.74 1juyA1 LYS 124 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 1juyA1 LYS 124 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 1juyA1 LYS 124 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 1juyA1 ALA 125 H 0.06 0.44 -0.48 -0.55 8.40 7.88 1juyA1 ALA 125 HA 0.03 -0.01 0.51 -0.75 4.34 4.12 1juyA1 ALA 125 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1juyA1 ILE 126 H -0.01 0.09 0.20 -0.55 8.25 7.97 1juyA1 ILE 126 HA 0.14 0.16 0.34 -0.75 4.18 4.07 1juyA1 ILE 126 HB -0.03 -0.22 0.17 -0.04 1.89 1.76 1juyA1 ILE 126 HG12 -0.42 0.10 0.03 -0.04 1.49 1.17 1juyA1 ILE 126 HG13 -0.15 -0.02 0.14 -0.04 1.21 1.14 1juyA1 ILE 126 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1juyA1 ILE 126 HD13 -0.16 -0.00 0.11 -0.04 0.88 0.79 1juyA1 GLY 127 H 0.02 -0.06 -0.09 -0.55 8.43 7.76 1juyA1 GLY 127 HA2 0.02 0.07 0.26 -0.51 4.01 3.84 1juyA1 GLY 127 HA3 0.02 0.13 0.89 -0.51 4.01 4.55 1juyA1 THR 128 H 0.00 -0.08 0.12 -0.55 8.28 7.78 1juyA1 THR 128 HA -0.01 0.12 0.45 -0.75 4.39 4.20 1juyA1 THR 128 HB -0.01 0.08 0.13 -0.04 4.32 4.48 1juyA1 THR 128 HG23 -0.02 -0.16 0.09 -0.04 1.22 1.08 1juyA1 THR 129 H -0.03 0.08 0.18 -0.55 8.28 7.96 1juyA1 THR 129 HA -0.02 0.24 0.49 -0.75 4.39 4.35 1juyA1 THR 129 HB -0.07 0.12 0.11 -0.04 4.32 4.44 1juyA1 THR 129 HG23 -0.02 0.05 0.07 -0.04 1.22 1.28 1juyA1 GLY 130 H -0.04 -0.06 -0.46 -0.55 8.43 7.33 1juyA1 GLY 130 HA2 -0.03 0.03 0.19 -0.51 4.01 3.68 1juyA1 GLY 130 HA3 -0.03 0.29 0.42 -0.51 4.01 4.17 1juyA1 ARG 131 H -0.11 0.03 -0.40 -0.55 8.46 7.43 1juyA1 ARG 131 HA -0.03 0.24 0.32 -0.75 4.34 4.13 1juyA1 ARG 131 HB2 -0.41 -0.19 -0.13 -0.04 1.90 1.13 1juyA1 ARG 131 HB3 -0.99 0.02 -0.01 -0.04 1.80 0.78 1juyA1 ARG 131 HG2 -0.25 -0.11 -0.15 -0.04 1.67 1.11 1juyA1 ARG 131 HG3 -0.61 0.16 -0.28 -0.04 1.67 0.90 1juyA1 ARG 131 HD2 -0.06 -0.03 -0.19 -0.04 3.22 2.89 1juyA1 ARG 131 HD3 -0.10 0.27 -0.25 -0.04 3.22 3.10 1juyA1 GLY 132 H -0.05 0.03 -0.44 -0.55 8.43 7.43 1juyA1 GLY 132 HA2 -0.01 0.13 0.18 -0.51 4.01 3.80 1juyA1 GLY 132 HA3 0.01 0.14 0.23 -0.51 4.01 3.87 1juyA1 ILE 133 H -0.07 -0.00 -0.19 -0.55 8.25 7.43 1juyA1 ILE 133 HA -0.11 0.14 0.18 -0.75 4.18 3.64 1juyA1 ILE 133 HB 0.04 -0.03 0.07 -0.04 1.89 1.94 1juyA1 ILE 133 HG12 -0.10 -0.12 -0.00 -0.04 1.49 1.23 1juyA1 ILE 133 HG13 -0.04 0.03 -0.00 -0.04 1.21 1.15 1juyA1 ILE 133 HG23 0.17 0.03 -0.12 -0.04 0.93 0.97 1juyA1 ILE 133 HD13 -0.18 0.04 -0.14 -0.04 0.88 0.56 1juyA1 GLY 134 H 0.02 0.00 -0.10 -0.55 8.43 7.81 1juyA1 GLY 134 HA2 0.15 0.08 0.36 -0.51 4.01 4.09 1juyA1 GLY 134 HA3 0.05 0.11 0.31 -0.51 4.01 3.97 1juyA1 PRO 135 HA 0.09 0.08 0.39 -0.51 4.44 4.48 1juyA1 PRO 135 HB2 0.12 0.03 0.12 -0.04 2.28 2.51 1juyA1 PRO 135 HB3 0.16 0.04 0.11 -0.04 2.02 2.28 1juyA1 PRO 135 HG2 0.03 0.16 0.16 -0.04 2.03 2.34 1juyA1 PRO 135 HG3 0.04 0.08 0.00 -0.04 2.03 2.11 1juyA1 PRO 135 HD2 -0.02 0.06 -0.33 -0.04 3.68 3.35 1juyA1 PRO 135 HD3 0.01 0.03 0.06 -0.04 3.65 3.72 1juyA1 ALA 136 H -0.29 0.45 -0.36 -0.55 8.40 7.64 1juyA1 ALA 136 HA -0.74 0.02 0.44 -0.75 4.34 3.29 1juyA1 ALA 136 HB3 -0.46 0.03 0.01 -0.04 1.41 0.95 1juyA1 TYR 137 H -0.10 0.59 0.05 -0.55 8.29 8.27 1juyA1 TYR 137 HA -0.01 0.04 0.44 -0.75 4.56 4.29 1juyA1 TYR 137 HB2 -0.01 0.03 0.23 -0.04 3.06 3.27 1juyA1 TYR 137 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1juyA1 TYR 137 HD2 0.00 -0.08 -0.06 -0.04 7.15 6.97 1juyA1 TYR 137 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1juyA1 GLU 138 H 0.11 0.69 -0.11 -0.55 8.60 8.74 1juyA1 GLU 138 HA 0.11 0.05 0.39 -0.75 4.29 4.08 1juyA1 GLU 138 HB2 0.14 0.09 0.18 -0.04 2.09 2.45 1juyA1 GLU 138 HB3 0.13 0.00 -0.02 -0.04 1.99 2.06 1juyA1 GLU 138 HG2 0.10 0.01 -0.05 -0.04 2.34 2.36 1juyA1 GLU 138 HG3 0.09 0.14 -0.35 -0.04 2.34 2.19 1juyA1 ASP 139 H 0.13 0.66 0.01 -0.55 8.40 8.65 1juyA1 ASP 139 HA 0.14 0.01 0.36 -0.75 4.63 4.39 1juyA1 ASP 139 HB2 0.21 0.14 0.19 -0.04 2.71 3.21 1juyA1 ASP 139 HB3 0.23 -0.10 -0.01 -0.04 2.70 2.78 1juyA1 LYS 140 H 0.06 0.50 -0.37 -0.55 8.42 8.06 1juyA1 LYS 140 HA 0.05 -0.02 0.41 -0.75 4.32 4.00 1juyA1 LYS 140 HB2 0.02 -0.02 0.11 -0.04 1.87 1.95 1juyA1 LYS 140 HB3 0.11 0.18 0.27 -0.04 1.79 2.31 1juyA1 LYS 140 HG2 0.08 0.06 -0.29 -0.04 1.46 1.27 1juyA1 LYS 140 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.43 1juyA1 LYS 140 HD2 0.12 0.03 -0.00 -0.04 1.69 1.81 1juyA1 LYS 140 HD3 0.27 -0.02 0.07 -0.04 1.68 1.95 1juyA1 LYS 140 HE2 0.10 -0.02 -0.03 -0.04 2.99 3.00 1juyA1 LYS 140 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 1juyA1 VAL 141 H 0.10 0.57 0.07 -0.55 8.24 8.42 1juyA1 VAL 141 HA 0.05 0.00 0.32 -0.75 4.13 3.74 1juyA1 VAL 141 HB 0.08 0.12 0.21 -0.04 2.12 2.49 1juyA1 VAL 141 HG13 0.05 0.03 -0.03 -0.04 0.97 0.98 1juyA1 VAL 141 HG23 0.03 -0.02 0.05 -0.04 0.95 0.97 1juyA1 ALA 142 H 0.06 0.67 -0.25 -0.55 8.40 8.34 1juyA1 ALA 142 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1juyA1 ALA 142 HB3 0.03 -0.05 0.05 -0.04 1.41 1.40 1juyA1 ARG 143 H 0.03 0.64 -0.18 -0.55 8.46 8.40 1juyA1 ARG 143 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1juyA1 ARG 143 HB2 -0.01 0.37 0.44 -0.04 1.90 2.66 1juyA1 ARG 143 HB3 -0.01 -0.12 0.29 -0.04 1.80 1.91 1juyA1 ARG 143 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 1juyA1 ARG 143 HG3 0.01 0.20 -0.24 -0.04 1.67 1.61 1juyA1 ARG 143 HD2 -0.00 -0.09 0.03 -0.04 3.22 3.12 1juyA1 ARG 143 HD3 0.00 -0.06 0.00 -0.04 3.22 3.12 1juyA1 ARG 144 H 0.01 0.31 0.11 -0.55 8.46 8.33 1juyA1 ARG 144 HA -0.05 0.20 0.85 -0.75 4.34 4.58 1juyA1 ARG 144 HB2 -0.15 -0.05 0.10 -0.04 1.90 1.76 1juyA1 ARG 144 HB3 -0.13 0.06 -0.10 -0.04 1.80 1.59 1juyA1 ARG 144 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 1juyA1 ARG 144 HG3 0.02 -0.07 -0.32 -0.04 1.67 1.25 1juyA1 ARG 144 HD2 -0.31 -0.06 -0.03 -0.04 3.22 2.78 1juyA1 ARG 144 HD3 -0.46 0.04 -0.03 -0.04 3.22 2.73 1juyA1 GLY 145 H 0.05 0.27 0.06 -0.55 8.43 8.27 1juyA1 GLY 145 HA2 0.15 -0.01 0.47 -0.51 4.01 4.11 1juyA1 GLY 145 HA3 0.10 0.03 0.15 -0.51 4.01 3.78 1juyA1 LEU 146 H 0.13 0.10 0.21 -0.55 8.37 8.26 1juyA1 LEU 146 HA 0.03 0.18 0.80 -0.75 4.35 4.61 1juyA1 LEU 146 HB2 0.12 -0.05 0.10 -0.04 1.64 1.77 1juyA1 LEU 146 HB3 0.09 0.03 0.05 -0.04 1.64 1.77 1juyA1 LEU 146 HG -0.01 0.06 -0.11 -0.04 1.64 1.54 1juyA1 LEU 146 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1juyA1 LEU 146 HD23 -0.25 0.01 -0.08 -0.04 0.89 0.54 1juyA1 ARG 147 H 0.05 0.14 0.18 -0.55 8.46 8.27 1juyA1 ARG 147 HA 0.03 0.18 1.04 -0.75 4.34 4.83 1juyA1 ARG 147 HB2 -0.02 -0.14 0.03 -0.04 1.90 1.73 1juyA1 ARG 147 HB3 -0.00 0.30 -0.23 -0.04 1.80 1.83 1juyA1 ARG 147 HG2 0.02 -0.02 -0.34 -0.04 1.67 1.29 1juyA1 ARG 147 HG3 0.02 -0.05 -0.21 -0.04 1.67 1.39 1juyA1 ARG 147 HD2 0.02 0.45 0.03 -0.04 3.22 3.68 1juyA1 ARG 147 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 1juyA1 VAL 148 H -0.02 0.89 0.12 -0.55 8.24 8.68 1juyA1 VAL 148 HA -0.06 -0.03 0.32 -0.75 4.13 3.61 1juyA1 VAL 148 HB -0.04 0.07 0.23 -0.04 2.12 2.34 1juyA1 VAL 148 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1juyA1 VAL 148 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1juyA1 GLY 149 H -0.19 0.62 -0.08 -0.55 8.43 8.24 1juyA1 GLY 149 HA2 -1.66 0.03 0.33 -0.51 4.01 2.21 1juyA1 GLY 149 HA3 -0.47 0.07 0.29 -0.51 4.01 3.39 1juyA1 ASP 150 H -0.11 0.53 -0.33 -0.55 8.40 7.96 1juyA1 ASP 150 HA 0.01 0.03 0.34 -0.75 4.63 4.26 1juyA1 ASP 150 HB2 0.25 0.15 0.10 -0.04 2.71 3.16 1juyA1 ASP 150 HB3 0.29 -0.06 0.08 -0.04 2.70 2.97 1juyA1 LEU 151 H -0.19 0.59 -0.45 -0.55 8.37 7.77 1juyA1 LEU 151 HA -0.22 0.00 0.42 -0.75 4.35 3.80 1juyA1 LEU 151 HB2 -0.15 0.22 0.09 -0.04 1.64 1.76 1juyA1 LEU 151 HB3 -0.16 -0.09 0.05 -0.04 1.64 1.40 1juyA1 LEU 151 HG -0.18 0.06 -0.02 -0.04 1.64 1.46 1juyA1 LEU 151 HD13 -0.13 -0.02 -0.00 -0.04 0.93 0.74 1juyA1 LEU 151 HD23 -0.89 -0.03 -0.08 -0.04 0.89 -0.15 1juyA1 PHE 152 H -0.26 0.69 -0.20 -0.55 8.34 8.02 1juyA1 PHE 152 HA -0.00 0.04 0.28 -0.75 4.62 4.18 1juyA1 PHE 152 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 1juyA1 PHE 152 HB3 0.02 -0.04 0.07 -0.04 3.06 3.07 1juyA1 PHE 152 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.20 1juyA1 PHE 152 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 1juyA1 PHE 152 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 1juyA1 ASP 153 H 0.13 0.33 -0.63 -0.55 8.40 7.68 1juyA1 ASP 153 HA 0.09 0.15 0.83 -0.75 4.63 4.94 1juyA1 ASP 153 HB2 0.10 0.11 -0.02 -0.04 2.71 2.87 1juyA1 ASP 153 HB3 0.11 0.04 0.14 -0.04 2.70 2.95 1juyA1 LYS 154 H 0.06 0.27 0.03 -0.55 8.42 8.23 1juyA1 LYS 154 HA 0.07 0.11 0.46 -0.75 4.32 4.21 1juyA1 LYS 154 HB2 0.04 -0.01 0.10 -0.04 1.87 1.96 1juyA1 LYS 154 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1juyA1 LYS 154 HG2 -0.06 0.06 0.06 -0.04 1.46 1.48 1juyA1 LYS 154 HG3 0.02 0.07 0.07 -0.04 1.46 1.57 1juyA1 LYS 154 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1juyA1 LYS 154 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 1juyA1 LYS 154 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1juyA1 LYS 154 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1juyA1 GLU 155 H 0.08 0.11 -0.14 -0.55 8.60 8.10 1juyA1 GLU 155 HA 0.09 0.11 0.46 -0.75 4.29 4.20 1juyA1 GLU 155 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 1juyA1 GLU 155 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 1juyA1 GLU 155 HG2 0.06 0.01 0.04 -0.04 2.34 2.40 1juyA1 GLU 155 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 1juyA1 THR 156 H 0.09 0.10 -0.11 -0.55 8.28 7.81 1juyA1 THR 156 HA 0.05 0.05 0.39 -0.75 4.39 4.12 1juyA1 THR 156 HB 0.04 0.02 0.09 -0.04 4.32 4.44 1juyA1 THR 156 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 1juyA1 PHE 157 H 0.22 0.49 -0.27 -0.55 8.34 8.22 1juyA1 PHE 157 HA 0.03 0.01 0.41 -0.75 4.62 4.32 1juyA1 PHE 157 HB2 0.02 0.42 0.09 -0.04 3.15 3.63 1juyA1 PHE 157 HB3 0.03 0.02 0.17 -0.04 3.06 3.25 1juyA1 PHE 157 HD2 0.01 0.02 -0.28 -0.04 7.28 6.99 1juyA1 PHE 157 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1juyA1 PHE 157 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.17 1juyA1 ALA 158 H 0.28 0.63 -0.05 -0.55 8.40 8.71 1juyA1 ALA 158 HA 0.24 -0.06 0.37 -0.75 4.34 4.14 1juyA1 ALA 158 HB3 0.20 0.03 0.13 -0.04 1.41 1.73 1juyA1 GLU 159 H 0.08 0.46 -0.26 -0.55 8.60 8.34 1juyA1 GLU 159 HA 0.01 -0.00 0.44 -0.75 4.29 3.98 1juyA1 GLU 159 HB2 0.01 0.14 0.23 -0.04 2.09 2.43 1juyA1 GLU 159 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1juyA1 GLU 159 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1juyA1 GLU 159 HG3 0.05 0.23 0.03 -0.04 2.34 2.60 1juyA1 LYS 160 H -0.03 0.76 0.08 -0.55 8.42 8.66 1juyA1 LYS 160 HA -0.07 -0.01 0.38 -0.75 4.32 3.87 1juyA1 LYS 160 HB2 -0.21 0.08 0.26 -0.04 1.87 1.95 1juyA1 LYS 160 HB3 -0.13 -0.01 0.03 -0.04 1.79 1.63 1juyA1 LYS 160 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.42 1juyA1 LYS 160 HG3 -0.03 0.14 0.14 -0.04 1.46 1.67 1juyA1 LYS 160 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.52 1juyA1 LYS 160 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.60 1juyA1 LYS 160 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1juyA1 LYS 160 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1juyA1 LEU 161 H -0.25 0.87 -0.06 -0.55 8.37 8.38 1juyA1 LEU 161 HA -0.11 -0.03 0.39 -0.75 4.35 3.84 1juyA1 LEU 161 HB2 -0.57 0.00 0.04 -0.04 1.64 1.07 1juyA1 LEU 161 HB3 0.00 0.14 0.10 -0.04 1.64 1.83 1juyA1 LEU 161 HG 0.23 -0.05 -0.20 -0.04 1.64 1.57 1juyA1 LEU 161 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 1juyA1 LEU 161 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1juyA1 LYS 162 H 0.07 0.61 -0.22 -0.55 8.42 8.32 1juyA1 LYS 162 HA -0.29 -0.11 0.42 -0.75 4.32 3.58 1juyA1 LYS 162 HB2 -0.27 0.14 0.23 -0.04 1.87 1.92 1juyA1 LYS 162 HB3 -0.15 0.14 0.26 -0.04 1.79 2.00 1juyA1 LYS 162 HG2 -0.33 0.00 0.03 -0.04 1.46 1.12 1juyA1 LYS 162 HG3 -0.28 -0.01 -0.10 -0.04 1.46 1.03 1juyA1 LYS 162 HD2 -1.03 -0.07 0.11 -0.04 1.69 0.65 1juyA1 LYS 162 HD3 -1.99 -0.01 0.04 -0.04 1.68 -0.32 1juyA1 LYS 162 HE2 -0.33 0.05 0.01 -0.04 2.99 2.68 1juyA1 LYS 162 HE3 -0.29 0.00 0.02 -0.04 2.99 2.69 1juyA1 GLU 163 H -0.09 0.56 -0.02 -0.55 8.60 8.51 1juyA1 GLU 163 HA -0.08 -0.01 0.39 -0.75 4.29 3.83 1juyA1 GLU 163 HB2 -0.09 0.13 0.19 -0.04 2.09 2.28 1juyA1 GLU 163 HB3 -0.09 -0.03 0.05 -0.04 1.99 1.88 1juyA1 GLU 163 HG2 -0.07 -0.06 0.06 -0.04 2.34 2.24 1juyA1 GLU 163 HG3 -0.07 0.18 0.08 -0.04 2.34 2.49 1juyA1 VAL 164 H -0.09 0.58 -0.05 -0.55 8.24 8.13 1juyA1 VAL 164 HA -0.15 0.02 0.39 -0.75 4.13 3.63 1juyA1 VAL 164 HB -0.08 0.08 0.23 -0.04 2.12 2.31 1juyA1 VAL 164 HG13 -0.06 -0.05 -0.11 -0.04 0.97 0.71 1juyA1 VAL 164 HG23 -0.07 0.11 0.07 -0.04 0.95 1.02 1juyA1 MET 165 H -0.10 0.82 -0.01 -0.55 8.47 8.64 1juyA1 MET 165 HA -0.31 -0.09 0.42 -0.75 4.52 3.79 1juyA1 MET 165 HB2 0.07 0.18 0.15 -0.04 2.15 2.50 1juyA1 MET 165 HB3 0.03 -0.07 0.01 -0.04 2.03 1.96 1juyA1 MET 165 HG2 -0.46 -0.11 0.02 -0.04 2.63 2.03 1juyA1 MET 165 HG3 0.02 0.16 0.06 -0.04 2.56 2.76 1juyA1 MET 165 HE3 0.16 -0.01 -0.34 -0.04 2.10 1.88 1juyA1 GLU 166 H -0.06 0.70 -0.16 -0.55 8.60 8.54 1juyA1 GLU 166 HA 0.00 -0.05 0.46 -0.75 4.29 3.95 1juyA1 GLU 166 HB2 -0.02 0.20 0.31 -0.04 2.09 2.53 1juyA1 GLU 166 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 1juyA1 GLU 166 HG2 -0.07 -0.12 0.07 -0.04 2.34 2.18 1juyA1 GLU 166 HG3 -0.11 0.55 0.05 -0.04 2.34 2.80 1juyA1 TYR 167 H 0.04 0.71 0.06 -0.55 8.29 8.55 1juyA1 TYR 167 HA -0.05 -0.03 0.35 -0.75 4.56 4.08 1juyA1 TYR 167 HB2 -0.15 -0.01 0.13 -0.04 3.06 3.00 1juyA1 TYR 167 HB3 -0.26 0.18 0.24 -0.04 2.98 3.09 1juyA1 TYR 167 HD2 -0.46 0.00 0.00 -0.04 7.15 6.65 1juyA1 TYR 167 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.66 1juyA1 HIS 168 H -0.06 0.71 -0.05 -0.55 8.41 8.46 1juyA1 HIS 168 HA -0.22 0.00 0.41 -0.75 4.63 4.07 1juyA1 HIS 168 HB2 -0.28 0.05 0.15 -0.04 3.26 3.15 1juyA1 HIS 168 HB3 -0.09 -0.10 0.01 -0.04 3.20 2.98 1juyA1 HIS 168 HD2 -0.67 -0.06 -0.15 -0.04 6.97 6.05 1juyA1 HIS 168 HE1 0.28 0.01 -0.02 -0.04 7.75 7.97 1juyA1 ASN 169 H 0.03 0.81 -0.03 -0.55 8.53 8.80 1juyA1 ASN 169 HD21 0.06 0.38 0.15 -0.04 7.03 7.58 1juyA1 ASN 169 HD22 0.04 0.04 -0.00 -0.04 7.74 7.77 1juyA1 ASN 169 HA 0.05 -0.09 0.47 -0.75 4.76 4.43 1juyA1 ASN 169 HB2 0.03 0.28 0.27 -0.04 2.88 3.43 1juyA1 ASN 169 HB3 0.03 -0.05 0.05 -0.04 2.79 2.77 1juyA1 PHE 170 H 0.12 0.66 -0.09 -0.55 8.34 8.48 1juyA1 PHE 170 HA -0.01 0.01 0.44 -0.75 4.62 4.30 1juyA1 PHE 170 HB2 -0.04 0.04 0.13 -0.04 3.15 3.24 1juyA1 PHE 170 HB3 -0.11 0.12 0.19 -0.04 3.06 3.22 1juyA1 PHE 170 HD2 -0.03 0.00 -0.10 -0.04 7.28 7.11 1juyA1 PHE 170 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1juyA1 PHE 170 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 1juyA1 GLN 171 H 0.11 0.43 -0.11 -0.55 8.47 8.35 1juyA1 GLN 171 HE21 0.17 -0.04 -0.01 -0.04 6.97 7.06 1juyA1 GLN 171 HE22 0.20 0.01 0.05 -0.04 7.69 7.91 1juyA1 GLN 171 HA 0.15 -0.06 0.43 -0.75 4.36 4.13 1juyA1 GLN 171 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 1juyA1 GLN 171 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 1juyA1 GLN 171 HG2 0.02 0.27 0.24 -0.04 2.40 2.89 1juyA1 GLN 171 HG3 0.20 -0.03 -0.07 -0.04 2.39 2.45 1juyA1 LEU 172 H 0.11 0.48 -0.03 -0.55 8.37 8.37 1juyA1 LEU 172 HA 0.25 0.01 0.42 -0.75 4.35 4.28 1juyA1 LEU 172 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 1juyA1 LEU 172 HB3 0.04 0.05 -0.20 -0.04 1.64 1.50 1juyA1 LEU 172 HG 0.06 0.11 -0.01 -0.04 1.64 1.76 1juyA1 LEU 172 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1juyA1 LEU 172 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 1juyA1 VAL 173 H 0.01 0.70 -0.16 -0.55 8.24 8.25 1juyA1 VAL 173 HA -0.01 0.24 0.53 -0.75 4.13 4.14 1juyA1 VAL 173 HB -0.14 0.08 0.24 -0.04 2.12 2.27 1juyA1 VAL 173 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1juyA1 VAL 173 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.91 1juyA1 ASN 174 H -0.20 0.73 0.18 -0.55 8.53 8.69 1juyA1 ASN 174 HD21 -1.04 -0.06 0.06 -0.04 7.03 5.95 1juyA1 ASN 174 HD22 -2.81 -0.01 0.08 -0.04 7.74 4.97 1juyA1 ASN 174 HA -0.13 0.12 0.57 -0.75 4.76 4.57 1juyA1 ASN 174 HB2 -0.44 -0.01 0.18 -0.04 2.88 2.57 1juyA1 ASN 174 HB3 -0.22 -0.01 0.03 -0.04 2.79 2.55 1juyA1 TYR 175 H 0.07 0.13 0.14 -0.55 8.29 8.07 1juyA1 TYR 175 HA -0.10 0.08 0.45 -0.75 4.56 4.24 1juyA1 TYR 175 HB2 -0.07 -0.06 0.12 -0.04 3.06 3.01 1juyA1 TYR 175 HB3 -0.16 0.04 0.21 -0.04 2.98 3.03 1juyA1 TYR 175 HD2 -0.83 -0.00 -0.11 -0.04 7.15 6.17 1juyA1 TYR 175 HE2 -0.47 -0.01 -0.05 -0.04 6.85 6.27 1juyA1 TYR 176 H 0.22 0.57 0.01 -0.55 8.29 8.54 1juyA1 TYR 176 HA -0.08 0.14 0.67 -0.75 4.56 4.54 1juyA1 TYR 176 HB2 0.06 0.04 0.15 -0.04 3.06 3.28 1juyA1 TYR 176 HB3 0.03 -0.04 0.04 -0.04 2.98 2.97 1juyA1 TYR 176 HD2 0.11 0.07 -0.15 -0.04 7.15 7.14 1juyA1 TYR 176 HE2 0.11 -0.00 -0.14 -0.04 6.85 6.78 1juyA1 LYS 177 H 0.06 0.04 -0.62 -0.55 8.42 7.34 1juyA1 LYS 177 HA -0.01 0.34 0.42 -0.75 4.32 4.32 1juyA1 LYS 177 HB2 -0.01 0.14 0.22 -0.04 1.87 2.18 1juyA1 LYS 177 HB3 -0.02 -0.13 0.20 -0.04 1.79 1.80 1juyA1 LYS 177 HG2 -0.05 -0.14 -0.00 -0.04 1.46 1.23 1juyA1 LYS 177 HG3 -0.05 0.27 -0.12 -0.04 1.46 1.52 1juyA1 LYS 177 HD2 -0.10 0.05 -0.59 -0.04 1.69 1.01 1juyA1 LYS 177 HD3 -0.06 -0.11 -0.10 -0.04 1.68 1.37 1juyA1 LYS 177 HE2 -0.15 -0.11 0.01 -0.04 2.99 2.69 1juyA1 LYS 177 HE3 -0.09 -0.12 -0.00 -0.04 2.99 2.73 1juyA1 ALA 178 H 0.08 1.04 0.19 -0.55 8.40 9.16 1juyA1 ALA 178 HA 0.02 0.11 0.67 -0.75 4.34 4.39 1juyA1 ALA 178 HB3 0.03 -0.04 0.01 -0.04 1.41 1.36 1juyA1 GLU 179 H 0.01 0.09 0.10 -0.55 8.60 8.25 1juyA1 GLU 179 HA 0.01 0.07 0.47 -0.75 4.29 4.08 1juyA1 GLU 179 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 1juyA1 GLU 179 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1juyA1 GLU 179 HG2 -0.00 0.01 0.12 -0.04 2.34 2.43 1juyA1 GLU 179 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1juyA1 ALA 180 H 0.01 0.13 0.14 -0.55 8.40 8.14 1juyA1 ALA 180 HA 0.03 0.07 0.58 -0.75 4.34 4.26 1juyA1 ALA 180 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1juyA1 VAL 181 H 0.05 0.13 0.16 -0.55 8.24 8.03 1juyA1 VAL 181 HA 0.05 0.13 0.58 -0.75 4.13 4.13 1juyA1 VAL 181 HB 0.12 -0.01 0.06 -0.04 2.12 2.26 1juyA1 VAL 181 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.88 1juyA1 VAL 181 HG23 0.07 0.02 -0.04 -0.04 0.95 0.95 1juyA1 ASP 182 H 0.05 0.14 0.12 -0.55 8.40 8.17 1juyA1 ASP 182 HA 0.08 0.18 0.63 -0.75 4.63 4.77 1juyA1 ASP 182 HB2 0.04 0.17 0.06 -0.04 2.71 2.94 1juyA1 ASP 182 HB3 0.03 -0.01 0.15 -0.04 2.70 2.84 1juyA1 TYR 183 H 0.19 0.29 0.19 -0.55 8.29 8.40 1juyA1 TYR 183 HA 0.05 0.07 0.32 -0.75 4.56 4.25 1juyA1 TYR 183 HB2 0.01 0.11 0.12 -0.04 3.06 3.26 1juyA1 TYR 183 HB3 0.02 -0.01 0.19 -0.04 2.98 3.14 1juyA1 TYR 183 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.05 1juyA1 TYR 183 HE2 0.01 0.03 -0.06 -0.04 6.85 6.80 1juyA1 GLN 184 H 0.14 0.15 -0.05 -0.55 8.47 8.16 1juyA1 GLN 184 HE21 0.09 0.04 0.01 -0.04 6.97 7.06 1juyA1 GLN 184 HE22 0.12 0.00 0.02 -0.04 7.69 7.79 1juyA1 GLN 184 HA -0.23 0.09 0.32 -0.75 4.36 3.79 1juyA1 GLN 184 HB2 0.10 0.05 0.10 -0.04 2.15 2.36 1juyA1 GLN 184 HB3 0.03 -0.01 0.03 -0.04 2.02 2.02 1juyA1 GLN 184 HG2 0.03 0.06 -0.02 -0.04 2.40 2.43 1juyA1 GLN 184 HG3 -0.01 0.00 -0.15 -0.04 2.39 2.20 1juyA1 LYS 185 H -0.01 0.07 -0.34 -0.55 8.42 7.59 1juyA1 LYS 185 HA -0.02 0.09 0.46 -0.75 4.32 4.09 1juyA1 LYS 185 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1juyA1 LYS 185 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 1juyA1 LYS 185 HG2 0.00 0.01 -0.01 -0.04 1.46 1.41 1juyA1 LYS 185 HG3 -0.00 -0.02 -0.32 -0.04 1.46 1.08 1juyA1 LYS 185 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.67 1juyA1 LYS 185 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 1juyA1 LYS 185 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 1juyA1 LYS 185 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1juyA1 VAL 186 H -0.03 0.49 -0.12 -0.55 8.24 8.02 1juyA1 VAL 186 HA -0.00 0.01 0.48 -0.75 4.13 3.87 1juyA1 VAL 186 HB 0.03 0.13 0.12 -0.04 2.12 2.36 1juyA1 VAL 186 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.92 1juyA1 VAL 186 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 1juyA1 LEU 187 H -0.22 0.69 0.01 -0.55 8.37 8.30 1juyA1 LEU 187 HA 0.02 -0.00 0.37 -0.75 4.35 3.99 1juyA1 LEU 187 HB2 -0.57 0.01 0.07 -0.04 1.64 1.10 1juyA1 LEU 187 HB3 -0.28 0.08 0.14 -0.04 1.64 1.54 1juyA1 LEU 187 HG -0.04 0.02 -0.16 -0.04 1.64 1.41 1juyA1 LEU 187 HD13 0.13 -0.01 0.05 -0.04 0.93 1.06 1juyA1 LEU 187 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.81 1juyA1 ASP 188 H -0.08 0.58 -0.14 -0.55 8.40 8.22 1juyA1 ASP 188 HA -0.03 0.03 0.40 -0.75 4.63 4.28 1juyA1 ASP 188 HB2 -0.03 0.02 0.17 -0.04 2.71 2.83 1juyA1 ASP 188 HB3 -0.02 -0.00 0.00 -0.04 2.70 2.64 1juyA1 ASP 189 H -0.03 0.52 -0.00 -0.55 8.40 8.35 1juyA1 ASP 189 HA -0.02 0.03 0.35 -0.75 4.63 4.24 1juyA1 ASP 189 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 1juyA1 ASP 189 HB3 -0.02 -0.07 0.04 -0.04 2.70 2.61 1juyA1 THR 190 H -0.02 0.53 -0.38 -0.55 8.28 7.86 1juyA1 THR 190 HA -0.04 -0.01 0.43 -0.75 4.39 4.02 1juyA1 THR 190 HB -0.02 0.06 0.11 -0.04 4.32 4.43 1juyA1 THR 190 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.03 1juyA1 MET 191 H -0.06 0.67 0.12 -0.55 8.47 8.66 1juyA1 MET 191 HA -0.13 -0.05 0.44 -0.75 4.52 4.03 1juyA1 MET 191 HB2 -0.04 0.10 0.15 -0.04 2.15 2.32 1juyA1 MET 191 HB3 -0.05 -0.04 0.10 -0.04 2.03 2.00 1juyA1 MET 191 HG2 -0.08 0.04 0.17 -0.04 2.63 2.72 1juyA1 MET 191 HG3 -0.01 -0.03 0.04 -0.04 2.56 2.51 1juyA1 MET 191 HE3 -0.47 -0.01 -0.00 -0.04 2.10 1.57 1juyA1 ALA 192 H -0.04 0.52 -0.47 -0.55 8.40 7.87 1juyA1 ALA 192 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1juyA1 ALA 192 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1juyA1 VAL 193 H -0.05 0.66 -0.28 -0.55 8.24 8.02 1juyA1 VAL 193 HA -0.03 0.20 1.02 -0.75 4.13 4.57 1juyA1 VAL 193 HB -0.03 -0.10 0.15 -0.04 2.12 2.10 1juyA1 VAL 193 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 1juyA1 VAL 193 HG23 -0.04 0.04 0.03 -0.04 0.95 0.94 1juyA1 ALA 194 H -0.07 0.35 -0.01 -0.55 8.40 8.12 1juyA1 ALA 194 HA -0.08 0.01 0.29 -0.75 4.34 3.81 1juyA1 ALA 194 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1juyA1 ASP 195 H -0.03 0.21 -0.21 -0.55 8.40 7.82 1juyA1 ASP 195 HA 0.01 0.10 0.39 -0.75 4.63 4.36 1juyA1 ASP 195 HB2 -0.01 0.01 0.05 -0.04 2.71 2.71 1juyA1 ASP 195 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1juyA1 ILE 196 H -0.01 0.09 -0.27 -0.55 8.25 7.50 1juyA1 ILE 196 HA -0.00 0.07 0.32 -0.75 4.18 3.81 1juyA1 ILE 196 HB -0.01 0.09 0.18 -0.04 1.89 2.10 1juyA1 ILE 196 HG12 -0.01 0.00 0.06 -0.04 1.49 1.50 1juyA1 ILE 196 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 1juyA1 ILE 196 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.80 1juyA1 ILE 196 HD13 -0.01 -0.04 0.09 -0.04 0.88 0.88 1juyA1 LEU 197 H -0.01 0.59 -0.11 -0.55 8.37 8.29 1juyA1 LEU 197 HA 0.00 -0.02 0.28 -0.75 4.35 3.86 1juyA1 LEU 197 HB2 -0.03 0.12 0.10 -0.04 1.64 1.78 1juyA1 LEU 197 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 1juyA1 LEU 197 HG -0.04 -0.06 -0.06 -0.04 1.64 1.43 1juyA1 LEU 197 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1juyA1 LEU 197 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1juyA1 THR 198 H 0.03 0.86 0.06 -0.55 8.28 8.68 1juyA1 THR 198 HA 0.15 -0.08 0.30 -0.75 4.39 4.00 1juyA1 THR 198 HB 0.19 -0.04 0.01 -0.04 4.32 4.44 1juyA1 THR 198 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.30 1juyA1 SER 199 H 0.03 0.55 -0.50 -0.55 8.46 7.98 1juyA1 SER 199 HA 0.01 -0.02 0.49 -0.75 4.49 4.22 1juyA1 SER 199 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 1juyA1 SER 199 HB3 0.01 0.09 0.13 -0.04 3.93 4.11 1juyA1 MET 200 H 0.03 0.50 -0.09 -0.55 8.47 8.36 1juyA1 MET 200 HA 0.02 0.22 0.74 -0.75 4.52 4.74 1juyA1 MET 200 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 1juyA1 MET 200 HB3 0.03 -0.01 0.18 -0.04 2.03 2.19 1juyA1 MET 200 HG2 0.01 0.23 0.11 -0.04 2.63 2.94 1juyA1 MET 200 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.50 1juyA1 MET 200 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 1juyA1 VAL 201 H 0.07 0.29 -0.44 -0.55 8.24 7.61 1juyA1 VAL 201 HA 0.07 0.02 0.37 -0.75 4.13 3.83 1juyA1 VAL 201 HB 0.12 0.19 0.07 -0.04 2.12 2.47 1juyA1 VAL 201 HG13 0.19 -0.06 -0.15 -0.04 0.97 0.90 1juyA1 VAL 201 HG23 0.22 -0.04 -0.12 -0.04 0.95 0.98 1juyA1 VAL 202 H 0.06 0.66 0.50 -0.55 8.24 8.91 1juyA1 VAL 202 HA 0.04 0.13 0.54 -0.75 4.13 4.08 1juyA1 VAL 202 HB 0.04 0.21 -0.09 -0.04 2.12 2.24 1juyA1 VAL 202 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 1juyA1 VAL 202 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1juyA1 ASP 203 H 0.03 0.25 0.08 -0.55 8.40 8.22 1juyA1 ASP 203 HA 0.05 0.06 0.81 -0.75 4.63 4.80 1juyA1 ASP 203 HB2 0.03 0.09 0.13 -0.04 2.71 2.93 1juyA1 ASP 203 HB3 0.02 0.05 0.23 -0.04 2.70 2.97 1juyA1 VAL 204 H 0.04 0.31 0.04 -0.55 8.24 8.09 1juyA1 VAL 204 HA 0.00 0.10 0.26 -0.75 4.13 3.74 1juyA1 VAL 204 HB 0.05 -0.05 0.16 -0.04 2.12 2.24 1juyA1 VAL 204 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 1juyA1 VAL 204 HG23 0.05 0.06 -0.12 -0.04 0.95 0.90 1juyA1 SER 205 H 0.04 0.04 -0.07 -0.55 8.46 7.92 1juyA1 SER 205 HA 0.04 0.14 0.27 -0.75 4.49 4.19 1juyA1 SER 205 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1juyA1 SER 205 HB3 0.04 0.19 0.08 -0.04 3.93 4.20 1juyA1 ASP 206 H 0.02 0.06 -0.14 -0.55 8.40 7.80 1juyA1 ASP 206 HA 0.01 0.06 0.37 -0.75 4.63 4.31 1juyA1 ASP 206 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 1juyA1 ASP 206 HB3 0.01 0.07 0.08 -0.04 2.70 2.83 1juyA1 LEU 207 H -0.01 0.48 -0.21 -0.55 8.37 8.08 1juyA1 LEU 207 HA -0.04 0.03 0.38 -0.75 4.35 3.97 1juyA1 LEU 207 HB2 -0.03 0.06 0.01 -0.04 1.64 1.64 1juyA1 LEU 207 HB3 -0.10 0.12 0.11 -0.04 1.64 1.73 1juyA1 LEU 207 HG -0.02 -0.00 -0.04 -0.04 1.64 1.54 1juyA1 LEU 207 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1juyA1 LEU 207 HD23 -0.52 -0.01 -0.23 -0.04 0.89 0.10 1juyA1 LEU 208 H -0.07 0.62 -0.12 -0.55 8.37 8.26 1juyA1 LEU 208 HA -0.16 0.00 0.27 -0.75 4.35 3.70 1juyA1 LEU 208 HB2 0.03 0.12 0.01 -0.04 1.64 1.76 1juyA1 LEU 208 HB3 0.07 -0.05 -0.07 -0.04 1.64 1.56 1juyA1 LEU 208 HG -0.08 0.09 0.02 -0.04 1.64 1.63 1juyA1 LEU 208 HD13 0.15 -0.02 -0.22 -0.04 0.93 0.79 1juyA1 LEU 208 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.59 1juyA1 ASP 209 H -0.02 0.57 -0.26 -0.55 8.40 8.14 1juyA1 ASP 209 HA -0.07 0.03 0.53 -0.75 4.63 4.37 1juyA1 ASP 209 HB2 0.00 0.01 0.07 -0.04 2.71 2.76 1juyA1 ASP 209 HB3 -0.01 0.07 0.20 -0.04 2.70 2.91 1juyA1 GLN 210 H -0.03 0.66 0.02 -0.55 8.47 8.57 1juyA1 GLN 210 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1juyA1 GLN 210 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 1juyA1 GLN 210 HA -0.02 0.02 0.48 -0.75 4.36 4.08 1juyA1 GLN 210 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1juyA1 GLN 210 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 1juyA1 GLN 210 HG2 -0.02 0.49 0.36 -0.04 2.40 3.19 1juyA1 GLN 210 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.42 1juyA1 ALA 211 H -0.06 0.88 0.03 -0.55 8.40 8.70 1juyA1 ALA 211 HA 0.09 0.02 0.36 -0.75 4.34 4.05 1juyA1 ALA 211 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 1juyA1 ARG 212 H -0.04 0.36 -0.56 -0.55 8.46 7.66 1juyA1 ARG 212 HA 0.01 0.06 0.42 -0.75 4.34 4.09 1juyA1 ARG 212 HB2 -0.07 0.29 0.23 -0.04 1.90 2.31 1juyA1 ARG 212 HB3 -0.18 0.10 0.27 -0.04 1.80 1.95 1juyA1 ARG 212 HG2 -0.10 0.00 0.02 -0.04 1.67 1.56 1juyA1 ARG 212 HG3 -0.31 -0.07 0.01 -0.04 1.67 1.26 1juyA1 ARG 212 HD2 -0.29 0.02 -0.27 -0.04 3.22 2.64 1juyA1 ARG 212 HD3 -0.91 -0.02 -0.06 -0.04 3.22 2.19 1juyA1 GLN 213 H -0.07 0.61 0.10 -0.55 8.47 8.56 1juyA1 GLN 213 HE21 -0.02 -0.07 -0.06 -0.04 6.97 6.77 1juyA1 GLN 213 HE22 -0.06 0.10 -0.15 -0.04 7.69 7.54 1juyA1 GLN 213 HA -0.06 0.02 0.40 -0.75 4.36 3.97 1juyA1 GLN 213 HB2 -0.03 0.05 0.14 -0.04 2.15 2.26 1juyA1 GLN 213 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1juyA1 GLN 213 HG2 -0.07 -0.04 0.06 -0.04 2.40 2.32 1juyA1 GLN 213 HG3 -0.11 0.09 0.11 -0.04 2.39 2.44 1juyA1 ARG 214 H 0.00 0.39 -0.52 -0.55 8.46 7.77 1juyA1 ARG 214 HA 0.00 0.02 0.53 -0.75 4.34 4.14 1juyA1 ARG 214 HB2 0.04 0.10 0.08 -0.04 1.90 2.08 1juyA1 ARG 214 HB3 0.02 -0.06 0.05 -0.04 1.80 1.76 1juyA1 ARG 214 HG2 0.01 -0.08 -0.00 -0.04 1.67 1.55 1juyA1 ARG 214 HG3 0.02 0.44 0.04 -0.04 1.67 2.12 1juyA1 ARG 214 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1juyA1 ARG 214 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.06 1juyA1 GLY 215 H 0.03 0.49 -0.26 -0.55 8.43 8.14 1juyA1 GLY 215 HA2 0.08 0.02 0.32 -0.51 4.01 3.92 1juyA1 GLY 215 HA3 0.05 0.05 0.59 -0.51 4.01 4.19 1juyA1 ASP 216 H 0.08 0.44 0.03 -0.55 8.40 8.40 1juyA1 ASP 216 HA 0.00 0.05 0.40 -0.75 4.63 4.33 1juyA1 ASP 216 HB2 0.21 0.01 -0.01 -0.04 2.71 2.88 1juyA1 ASP 216 HB3 0.15 -0.06 -0.04 -0.04 2.70 2.71 1juyA1 PHE 217 H 0.04 0.12 0.20 -0.55 8.34 8.15 1juyA1 PHE 217 HA 0.01 0.27 0.64 -0.75 4.62 4.79 1juyA1 PHE 217 HB2 -0.39 0.00 0.28 -0.04 3.15 3.00 1juyA1 PHE 217 HB3 -1.08 -0.04 -0.04 -0.04 3.06 1.86 1juyA1 PHE 217 HD2 -0.53 -0.04 -0.15 -0.04 7.28 6.51 1juyA1 PHE 217 HE2 -0.10 -0.05 -0.02 -0.04 7.38 7.17 1juyA1 PHE 217 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.24 1juyA1 VAL 218 H 0.31 0.54 0.29 -0.55 8.24 8.84 1juyA1 VAL 218 HA 0.15 0.16 1.05 -0.75 4.13 4.73 1juyA1 VAL 218 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 1juyA1 VAL 218 HG13 -0.53 -0.03 -0.21 -0.04 0.97 0.16 1juyA1 VAL 218 HG23 0.13 0.04 -0.24 -0.04 0.95 0.84 1juyA1 MET 219 H -0.01 0.58 0.27 -0.55 8.47 8.77 1juyA1 MET 219 HA 0.12 0.36 0.96 -0.75 4.52 5.21 1juyA1 MET 219 HB2 0.25 0.07 -0.07 -0.04 2.15 2.36 1juyA1 MET 219 HB3 0.11 -0.01 0.16 -0.04 2.03 2.24 1juyA1 MET 219 HG2 0.09 -0.16 -0.24 -0.04 2.63 2.27 1juyA1 MET 219 HG3 0.10 0.10 -0.06 -0.04 2.56 2.66 1juyA1 MET 219 HE3 -0.03 0.04 -0.13 -0.04 2.10 1.94 1juyA1 PHE 220 H 0.33 0.68 0.32 -0.55 8.34 9.12 1juyA1 PHE 220 HA 0.22 0.19 1.00 -0.75 4.62 5.28 1juyA1 PHE 220 HB2 0.16 -0.06 0.12 -0.04 3.15 3.33 1juyA1 PHE 220 HB3 0.43 -0.02 -0.00 -0.04 3.06 3.43 1juyA1 PHE 220 HD2 0.13 0.10 -0.19 -0.04 7.28 7.28 1juyA1 PHE 220 HE2 0.06 0.00 -0.20 -0.04 7.38 7.21 1juyA1 PHE 220 HZ 0.05 0.02 -0.19 -0.04 7.32 7.17 1juyA1 GLU 221 H 0.22 0.88 0.29 -0.55 8.60 9.45 1juyA1 GLU 221 HA 0.15 0.19 0.99 -0.75 4.29 4.87 1juyA1 GLU 221 HB2 0.10 0.02 -0.07 -0.04 2.09 2.10 1juyA1 GLU 221 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1juyA1 GLU 221 HG2 0.11 0.06 -0.32 -0.04 2.34 2.16 1juyA1 GLU 221 HG3 0.14 -0.00 -0.07 -0.04 2.34 2.36 1juyA1 GLY 222 H 0.11 0.68 0.33 -0.55 8.43 9.00 1juyA1 GLY 222 HA2 -0.44 0.06 0.62 -0.51 4.01 3.74 1juyA1 GLY 222 HA3 0.08 0.01 0.39 -0.51 4.01 3.98 1juyA1 ALA 223 H -0.05 0.21 0.15 -0.55 8.40 8.17 1juyA1 ALA 223 HA 0.24 0.09 0.78 -0.75 4.34 4.69 1juyA1 ALA 223 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1juyA1 GLN 224 H 0.14 0.05 0.11 -0.55 8.47 8.22 1juyA1 GLN 224 HE21 0.06 -0.07 -0.07 -0.04 6.97 6.84 1juyA1 GLN 224 HE22 0.07 0.13 -0.16 -0.04 7.69 7.69 1juyA1 GLN 224 HA 0.07 0.03 0.27 -0.75 4.36 3.97 1juyA1 GLN 224 HB2 0.06 0.17 -0.21 -0.04 2.15 2.14 1juyA1 GLN 224 HB3 0.06 -0.07 0.16 -0.04 2.02 2.12 1juyA1 GLN 224 HG2 0.05 0.03 -0.06 -0.04 2.40 2.38 1juyA1 GLN 224 HG3 0.06 0.08 -0.03 -0.04 2.39 2.45 1juyA1 GLY 225 H 0.05 0.25 0.08 -0.55 8.43 8.26 1juyA1 GLY 225 HA2 -0.01 0.23 0.72 -0.51 4.01 4.44 1juyA1 GLY 225 HA3 -0.04 -0.19 -0.00 -0.51 4.01 3.27 1juyA1 THR 226 H -0.06 0.75 0.11 -0.55 8.28 8.54 1juyA1 THR 226 HA 0.01 -0.09 0.26 -0.75 4.39 3.81 1juyA1 THR 226 HB -0.14 0.54 0.35 -0.04 4.32 5.03 1juyA1 THR 226 HG23 -0.03 -0.04 -0.12 -0.04 1.22 0.99 1juyA1 LEU 227 H -0.26 0.59 -0.03 -0.55 8.37 8.13 1juyA1 LEU 227 HA 0.05 0.16 0.56 -0.75 4.35 4.37 1juyA1 LEU 227 HB2 -0.78 0.05 0.03 -0.04 1.64 0.89 1juyA1 LEU 227 HB3 0.19 0.02 0.16 -0.04 1.64 1.96 1juyA1 LEU 227 HG -0.28 0.02 0.00 -0.04 1.64 1.34 1juyA1 LEU 227 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.76 1juyA1 LEU 227 HD23 0.18 0.02 -0.06 -0.04 0.89 0.99 1juyA1 LEU 228 H 0.04 0.55 -0.45 -0.55 8.37 7.96 1juyA1 LEU 228 HA 0.12 0.25 0.75 -0.75 4.35 4.71 1juyA1 LEU 228 HB2 0.07 0.10 0.15 -0.04 1.64 1.93 1juyA1 LEU 228 HB3 0.07 -0.17 0.15 -0.04 1.64 1.65 1juyA1 LEU 228 HG 0.22 0.01 -0.14 -0.04 1.64 1.68 1juyA1 LEU 228 HD13 0.09 -0.07 -0.11 -0.04 0.93 0.81 1juyA1 LEU 228 HD23 0.11 0.07 -0.05 -0.04 0.89 0.97 1juyA1 ASP 229 H 0.08 0.48 -0.16 -0.55 8.40 8.25 1juyA1 ASP 229 HA 0.05 -0.10 0.50 -0.75 4.63 4.33 1juyA1 ASP 229 HB2 0.10 0.19 0.16 -0.04 2.71 3.11 1juyA1 ASP 229 HB3 0.13 0.00 0.09 -0.04 2.70 2.88 1juyA1 ILE 230 H 0.00 0.44 0.26 -0.55 8.25 8.40 1juyA1 ILE 230 HA 0.07 0.16 0.34 -0.75 4.18 3.99 1juyA1 ILE 230 HB -0.06 0.00 -0.10 -0.04 1.89 1.69 1juyA1 ILE 230 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.33 1juyA1 ILE 230 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.01 1juyA1 ILE 230 HG23 -0.08 -0.02 -0.28 -0.04 0.93 0.51 1juyA1 ILE 230 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 1juyA1 ASP 231 H -0.08 -0.13 -0.32 -0.55 8.40 7.33 1juyA1 ASP 231 HA -0.18 0.22 0.64 -0.75 4.63 4.56 1juyA1 ASP 231 HB2 -0.48 -0.13 0.07 -0.04 2.71 2.13 1juyA1 ASP 231 HB3 -0.59 0.09 -0.06 -0.04 2.70 2.09 1juyA1 HIS 232 H -0.14 -0.15 -0.05 -0.55 8.41 7.53 1juyA1 HIS 232 HA 0.06 0.21 0.59 -0.75 4.63 4.74 1juyA1 HIS 232 HB2 0.04 -0.05 0.04 -0.04 3.26 3.25 1juyA1 HIS 232 HB3 0.05 0.08 0.10 -0.04 3.20 3.38 1juyA1 HIS 232 HD2 0.00 -0.13 0.02 -0.04 6.97 6.81 1juyA1 HIS 232 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 1juyA1 GLY 233 H 0.11 0.32 -0.39 -0.55 8.43 7.92 1juyA1 GLY 233 HA2 0.19 0.09 0.48 -0.51 4.01 4.26 1juyA1 GLY 233 HA3 0.15 0.04 -0.02 -0.51 4.01 3.67 1juyA1 THR 234 H 0.15 0.50 0.12 -0.55 8.28 8.51 1juyA1 THR 234 HA 0.28 0.40 0.45 -0.75 4.39 4.77 1juyA1 THR 234 HB -0.13 -0.13 0.16 -0.04 4.32 4.17 1juyA1 THR 234 HG23 -0.48 0.03 0.00 -0.04 1.22 0.73 1juyA1 TYR 235 H 0.29 0.87 -0.16 -0.55 8.29 8.74 1juyA1 TYR 235 HA 0.03 -0.03 0.18 -0.75 4.56 3.99 1juyA1 TYR 235 HB2 0.04 0.21 -0.05 -0.04 3.06 3.22 1juyA1 TYR 235 HB3 0.07 -0.08 0.04 -0.04 2.98 2.98 1juyA1 TYR 235 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 1juyA1 TYR 235 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1juyA1 PRO 236 HA -1.01 0.06 0.29 -0.51 4.44 3.26 1juyA1 PRO 236 HB2 -0.66 0.01 0.13 -0.04 2.28 1.72 1juyA1 PRO 236 HB3 -1.19 0.02 0.08 -0.04 2.02 0.89 1juyA1 PRO 236 HG2 -0.82 0.09 -0.04 -0.04 2.03 1.22 1juyA1 PRO 236 HG3 -0.35 0.03 0.07 -0.04 2.03 1.75 1juyA1 PRO 236 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 1juyA1 PRO 236 HD3 -0.07 0.06 0.36 -0.04 3.65 3.95 1juyA1 TYR 237 H 0.01 0.49 0.09 -0.55 8.29 8.32 1juyA1 TYR 237 HA -0.07 0.02 0.66 -0.75 4.56 4.41 1juyA1 TYR 237 HB2 -0.08 0.05 0.26 -0.04 3.06 3.25 1juyA1 TYR 237 HB3 -0.08 0.39 0.19 -0.04 2.98 3.44 1juyA1 TYR 237 HD2 -0.05 0.07 -0.01 -0.04 7.15 7.11 1juyA1 TYR 237 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.62 1juyA1 VAL 238 H -0.09 0.54 -0.25 -0.55 8.24 7.89 1juyA1 VAL 238 HA 0.07 0.17 0.70 -0.75 4.13 4.32 1juyA1 VAL 238 HB 0.08 0.20 -0.24 -0.04 2.12 2.12 1juyA1 VAL 238 HG13 0.13 0.04 -0.74 -0.04 0.97 0.36 1juyA1 VAL 238 HG23 0.08 -0.03 -0.32 -0.04 0.95 0.64 1juyA1 THR 239 H 0.05 0.72 0.25 -0.55 8.28 8.74 1juyA1 THR 239 HA 0.02 0.05 0.79 -0.75 4.39 4.50 1juyA1 THR 239 HB 0.04 0.05 0.06 -0.04 4.32 4.43 1juyA1 THR 239 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1juyA1 SER 240 H 0.03 0.02 0.08 -0.55 8.46 8.04 1juyA1 SER 240 HA -0.05 0.23 0.48 -0.75 4.49 4.39 1juyA1 SER 240 HB2 0.13 -0.06 -0.01 -0.04 3.95 3.97 1juyA1 SER 240 HB3 -0.01 0.09 0.16 -0.04 3.93 4.13 1juyA1 SER 241 H -0.10 0.10 -0.57 -0.55 8.46 7.34 1juyA1 SER 241 HA -0.46 0.34 0.97 -0.75 4.49 4.60 1juyA1 SER 241 HB2 -0.08 0.09 0.06 -0.04 3.95 3.98 1juyA1 SER 241 HB3 -0.35 0.03 -0.07 -0.04 3.93 3.50 1juyA1 ASN 242 H -0.07 0.28 0.09 -0.55 8.53 8.29 1juyA1 ASN 242 HD21 -0.07 0.10 -0.02 -0.04 7.03 7.00 1juyA1 ASN 242 HD22 0.01 -0.13 0.06 -0.04 7.74 7.64 1juyA1 ASN 242 HA 0.01 -0.05 0.75 -0.75 4.76 4.72 1juyA1 ASN 242 HB2 0.02 0.09 0.20 -0.04 2.88 3.14 1juyA1 ASN 242 HB3 0.04 -0.01 0.11 -0.04 2.79 2.88 1juyA1 THR 243 H 0.05 0.24 0.11 -0.55 8.28 8.13 1juyA1 THR 243 HA 0.13 0.09 0.28 -0.75 4.39 4.14 1juyA1 THR 243 HB 0.07 0.04 -0.15 -0.04 4.32 4.23 1juyA1 THR 243 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 1juyA1 THR 244 H 0.08 -0.10 -0.55 -0.55 8.28 7.17 1juyA1 THR 244 HA 0.03 0.23 0.70 -0.75 4.39 4.60 1juyA1 THR 244 HB -0.01 0.13 -0.02 -0.04 4.32 4.38 1juyA1 THR 244 HG23 0.06 0.02 -0.02 -0.04 1.22 1.23 1juyA1 ALA 245 H -0.03 0.24 0.06 -0.55 8.40 8.12 1juyA1 ALA 245 HA -0.13 0.00 0.23 -0.75 4.34 3.69 1juyA1 ALA 245 HB3 -0.10 0.07 0.08 -0.04 1.41 1.42 1juyA1 GLY 246 H -0.05 0.05 -0.61 -0.55 8.43 7.27 1juyA1 GLY 246 HA2 -0.10 0.11 0.40 -0.51 4.01 3.91 1juyA1 GLY 246 HA3 -0.04 0.03 0.24 -0.51 4.01 3.74 1juyA1 GLY 247 H -0.04 0.95 -0.13 -0.55 8.43 8.66 1juyA1 GLY 247 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1juyA1 GLY 247 HA3 0.05 0.23 0.25 -0.51 4.01 4.03 1juyA1 VAL 248 H -0.41 0.35 -0.44 -0.55 8.24 7.19 1juyA1 VAL 248 HA -1.09 -0.03 0.17 -0.75 4.13 2.42 1juyA1 VAL 248 HB -0.48 0.18 0.07 -0.04 2.12 1.85 1juyA1 VAL 248 HG13 -0.98 0.00 -0.24 -0.04 0.97 -0.29 1juyA1 VAL 248 HG23 -0.86 -0.02 -0.07 -0.04 0.95 -0.05 1juyA1 ALA 249 H -0.24 0.27 -0.25 -0.55 8.40 7.64 1juyA1 ALA 249 HA -0.12 0.10 0.39 -0.75 4.34 3.96 1juyA1 ALA 249 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 1juyA1 THR 250 H -0.06 0.40 -0.10 -0.55 8.28 7.97 1juyA1 THR 250 HA 0.01 0.05 0.29 -0.75 4.39 3.99 1juyA1 THR 250 HB 0.02 -0.02 0.03 -0.04 4.32 4.32 1juyA1 THR 250 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1juyA1 GLY 251 H 0.04 0.87 -0.11 -0.55 8.43 8.68 1juyA1 GLY 251 HA2 0.12 0.06 0.62 -0.51 4.01 4.29 1juyA1 GLY 251 HA3 0.19 0.29 0.43 -0.51 4.01 4.40 1juyA1 SER 252 H 0.07 0.31 -0.34 -0.55 8.46 7.95 1juyA1 SER 252 HA 0.14 0.01 0.96 -0.75 4.49 4.85 1juyA1 SER 252 HB2 0.26 -0.05 -0.07 -0.04 3.95 4.05 1juyA1 SER 252 HB3 0.29 0.01 -0.13 -0.04 3.93 4.06 1juyA1 GLY 253 H 0.05 0.52 0.17 -0.55 8.43 8.62 1juyA1 GLY 253 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 1juyA1 GLY 253 HA3 0.06 0.02 0.78 -0.51 4.01 4.36 1juyA1 LEU 254 H 0.07 0.07 -0.06 -0.55 8.37 7.89 1juyA1 LEU 254 HA 0.11 0.11 0.62 -0.75 4.35 4.44 1juyA1 LEU 254 HB2 0.20 -0.00 -0.09 -0.04 1.64 1.70 1juyA1 LEU 254 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 1juyA1 LEU 254 HG 0.19 0.11 -0.40 -0.04 1.64 1.50 1juyA1 LEU 254 HD13 0.17 -0.00 -0.10 -0.04 0.93 0.96 1juyA1 LEU 254 HD23 0.17 0.01 -0.26 -0.04 0.89 0.77 1juyA1 GLY 255 H 0.22 0.15 0.09 -0.55 8.43 8.34 1juyA1 GLY 255 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 1juyA1 GLY 255 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 1juyA1 PRO 256 HA -0.14 0.06 0.30 -0.51 4.44 4.15 1juyA1 PRO 256 HB2 -0.11 0.09 -0.04 -0.04 2.28 2.17 1juyA1 PRO 256 HB3 -0.10 0.01 0.12 -0.04 2.02 2.01 1juyA1 PRO 256 HG2 -0.13 -0.02 0.03 -0.04 2.03 1.87 1juyA1 PRO 256 HG3 -0.08 0.06 0.05 -0.04 2.03 2.02 1juyA1 PRO 256 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 1juyA1 PRO 256 HD3 -0.07 0.15 0.18 -0.04 3.65 3.88 1juyA1 ARG 257 H -0.30 0.02 -0.41 -0.55 8.46 7.23 1juyA1 ARG 257 HA -0.19 0.13 0.47 -0.75 4.34 4.01 1juyA1 ARG 257 HB2 -0.57 -0.06 0.00 -0.04 1.90 1.24 1juyA1 ARG 257 HB3 -0.34 0.06 0.03 -0.04 1.80 1.51 1juyA1 ARG 257 HG2 -0.14 0.06 0.02 -0.04 1.67 1.56 1juyA1 ARG 257 HG3 -0.18 -0.07 -0.01 -0.04 1.67 1.38 1juyA1 ARG 257 HD2 -0.11 0.04 0.00 -0.04 3.22 3.11 1juyA1 ARG 257 HD3 -0.10 -0.02 -0.00 -0.04 3.22 3.06 1juyA1 TYR 258 H -0.30 0.75 -0.21 -0.55 8.29 7.98 1juyA1 TYR 258 HA 0.01 0.19 0.58 -0.75 4.56 4.58 1juyA1 TYR 258 HB2 0.01 0.01 -0.03 -0.04 3.06 3.00 1juyA1 TYR 258 HB3 0.05 -0.01 0.09 -0.04 2.98 3.06 1juyA1 TYR 258 HD2 0.01 -0.00 -0.05 -0.04 7.15 7.08 1juyA1 TYR 258 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1juyA1 VAL 259 H -0.07 0.27 -0.54 -0.55 8.24 7.35 1juyA1 VAL 259 HA -0.01 0.03 0.54 -0.75 4.13 3.95 1juyA1 VAL 259 HB -0.10 0.06 -0.02 -0.04 2.12 2.03 1juyA1 VAL 259 HG13 -0.10 -0.03 -0.19 -0.04 0.97 0.62 1juyA1 VAL 259 HG23 -0.21 0.01 -0.10 -0.04 0.95 0.62 1juyA1 ASP 260 H 0.06 0.46 0.27 -0.55 8.40 8.65 1juyA1 ASP 260 HA 0.03 0.19 0.92 -0.75 4.63 5.02 1juyA1 ASP 260 HB2 0.07 0.15 -0.12 -0.04 2.71 2.78 1juyA1 ASP 260 HB3 0.07 0.06 0.01 -0.04 2.70 2.79 1juyA1 TYR 261 H 0.08 0.44 0.28 -0.55 8.29 8.54 1juyA1 TYR 261 HA -0.08 0.16 0.80 -0.75 4.56 4.68 1juyA1 TYR 261 HB2 -0.10 0.29 -0.22 -0.04 3.06 2.99 1juyA1 TYR 261 HB3 -0.15 -0.09 0.05 -0.04 2.98 2.75 1juyA1 TYR 261 HD2 -0.09 0.05 -0.32 -0.04 7.15 6.76 1juyA1 TYR 261 HE2 -0.07 -0.06 -0.15 -0.04 6.85 6.53 1juyA1 VAL 262 H -0.36 0.29 0.12 -0.55 8.24 7.73 1juyA1 VAL 262 HA 0.02 0.12 1.02 -0.75 4.13 4.54 1juyA1 VAL 262 HB -0.17 0.03 -0.06 -0.04 2.12 1.88 1juyA1 VAL 262 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 1juyA1 VAL 262 HG23 -0.11 0.06 -0.14 -0.04 0.95 0.72 1juyA1 LEU 263 H 0.13 1.06 0.34 -0.55 8.37 9.34 1juyA1 LEU 263 HA 0.15 0.17 0.91 -0.75 4.35 4.82 1juyA1 LEU 263 HB2 0.24 0.02 -0.02 -0.04 1.64 1.84 1juyA1 LEU 263 HB3 0.09 0.01 0.18 -0.04 1.64 1.88 1juyA1 LEU 263 HG 0.10 -0.06 -0.40 -0.04 1.64 1.23 1juyA1 LEU 263 HD13 0.16 0.03 -0.40 -0.04 0.93 0.68 1juyA1 LEU 263 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1juyA1 GLY 264 H -0.01 1.08 0.46 -0.55 8.43 9.42 1juyA1 GLY 264 HA2 0.06 0.09 0.73 -0.51 4.01 4.38 1juyA1 GLY 264 HA3 0.09 0.04 0.32 -0.51 4.01 3.95 1juyA1 ILE 265 H 0.06 0.75 0.38 -0.55 8.25 8.90 1juyA1 ILE 265 HA 0.07 0.15 0.69 -0.75 4.18 4.34 1juyA1 ILE 265 HB 0.00 -0.19 -0.00 -0.04 1.89 1.65 1juyA1 ILE 265 HG12 0.03 0.12 -0.09 -0.04 1.49 1.52 1juyA1 ILE 265 HG13 0.00 -0.10 -0.22 -0.04 1.21 0.85 1juyA1 ILE 265 HG23 -0.00 -0.02 -0.45 -0.04 0.93 0.41 1juyA1 ILE 265 HD13 0.04 0.02 -0.21 -0.04 0.88 0.69 1juyA1 LEU 266 H 0.03 0.74 0.35 -0.55 8.37 8.95 1juyA1 LEU 266 HA -0.07 -0.04 0.98 -0.75 4.35 4.47 1juyA1 LEU 266 HB2 -0.22 -0.00 -0.16 -0.04 1.64 1.22 1juyA1 LEU 266 HB3 -0.20 0.03 0.07 -0.04 1.64 1.49 1juyA1 LEU 266 HG -0.21 0.14 -0.26 -0.04 1.64 1.27 1juyA1 LEU 266 HD13 -0.20 -0.03 -0.02 -0.04 0.93 0.64 1juyA1 LEU 266 HD23 -1.11 0.00 -0.12 -0.04 0.89 -0.37 1juyA1 LYS 267 H -0.07 0.01 0.18 -0.55 8.42 7.99 1juyA1 LYS 267 HA -0.03 0.14 0.67 -0.75 4.32 4.33 1juyA1 LYS 267 HB2 -0.13 -0.12 0.13 -0.04 1.87 1.71 1juyA1 LYS 267 HB3 -0.19 0.23 0.15 -0.04 1.79 1.94 1juyA1 LYS 267 HG2 -0.45 -0.09 0.02 -0.04 1.46 0.90 1juyA1 LYS 267 HG3 -0.18 0.02 -0.01 -0.04 1.46 1.25 1juyA1 LYS 267 HD2 -0.99 -0.02 -0.27 -0.04 1.69 0.37 1juyA1 LYS 267 HD3 -0.85 0.05 -0.11 -0.04 1.68 0.73 1juyA1 LYS 267 HE2 -0.14 0.10 -0.01 -0.04 2.99 2.90 1juyA1 LYS 267 HE3 -0.17 -0.17 -0.13 -0.04 2.99 2.48 1juyA1 ALA 268 H 0.08 0.75 0.32 -0.55 8.40 9.01 1juyA1 ALA 268 HA 0.27 0.03 0.35 -0.75 4.34 4.24 1juyA1 ALA 268 HB3 0.36 -0.00 -0.09 -0.04 1.41 1.63 1juyA1 TYR 269 H -0.11 0.10 -0.52 -0.55 8.29 7.21 1juyA1 TYR 269 HA 0.29 0.01 0.56 -0.75 4.56 4.66 1juyA1 TYR 269 HB2 0.10 0.23 0.25 -0.04 3.06 3.61 1juyA1 TYR 269 HB3 0.15 0.02 -0.03 -0.04 2.98 3.09 1juyA1 TYR 269 HD2 0.07 0.02 -0.16 -0.04 7.15 7.04 1juyA1 TYR 269 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1juyA1 SER 270 H 0.42 0.86 0.10 -0.55 8.46 9.29 1juyA1 SER 270 HA 0.15 0.14 1.01 -0.75 4.49 5.03 1juyA1 SER 270 HB2 0.73 0.01 -0.25 -0.04 3.95 4.40 1juyA1 SER 270 HB3 0.78 -0.01 -0.08 -0.04 3.93 4.59 1juyA1 THR 271 H 0.17 0.15 0.16 -0.55 8.28 8.21 1juyA1 THR 271 HA 0.04 0.40 0.87 -0.75 4.39 4.93 1juyA1 THR 271 HB -0.03 0.04 0.03 -0.04 4.32 4.31 1juyA1 THR 271 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 1juyA1 ARG 272 H -0.21 0.61 0.28 -0.55 8.46 8.59 1juyA1 ARG 272 HA -0.29 0.13 0.62 -0.75 4.34 4.06 1juyA1 ARG 272 HB2 -0.84 -0.07 -0.10 -0.04 1.90 0.84 1juyA1 ARG 272 HB3 -0.47 0.15 -0.14 -0.04 1.80 1.29 1juyA1 ARG 272 HG2 -1.19 -0.04 0.05 -0.04 1.67 0.44 1juyA1 ARG 272 HG3 -2.56 -0.09 -0.19 -0.04 1.67 -1.22 1juyA1 ARG 272 HD2 -1.39 0.19 -0.14 -0.04 3.22 1.83 1juyA1 ARG 272 HD3 -0.71 0.05 -0.27 -0.04 3.22 2.25 1juyA1 VAL 273 H -0.11 0.31 0.05 -0.55 8.24 7.94 1juyA1 VAL 273 HA -0.08 0.14 0.70 -0.75 4.13 4.14 1juyA1 VAL 273 HB -0.03 0.01 -0.08 -0.04 2.12 1.97 1juyA1 VAL 273 HG13 0.00 -0.01 0.02 -0.04 0.97 0.95 1juyA1 VAL 273 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1juyA1 GLY 274 H -0.07 0.16 0.08 -0.55 8.43 8.06 1juyA1 GLY 274 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.88 1juyA1 GLY 274 HA3 -0.02 0.22 0.90 -0.51 4.01 4.60 1juyA1 ALA 275 H 0.03 0.61 0.34 -0.55 8.40 8.84 1juyA1 ALA 275 HA -0.14 0.06 0.62 -0.75 4.34 4.12 1juyA1 ALA 275 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.39 1juyA1 GLY 276 H -0.34 0.08 0.10 -0.55 8.43 7.72 1juyA1 GLY 276 HA2 -0.51 -0.04 0.33 -0.51 4.01 3.29 1juyA1 GLY 276 HA3 -0.24 0.30 0.93 -0.51 4.01 4.49 1juyA1 PRO 277 HA -0.15 -0.00 0.34 -0.51 4.44 4.12 1juyA1 PRO 277 HB2 -1.11 0.01 0.00 -0.04 2.28 1.14 1juyA1 PRO 277 HB3 -0.24 0.06 0.04 -0.04 2.02 1.84 1juyA1 PRO 277 HG2 -0.63 0.05 0.08 -0.04 2.03 1.49 1juyA1 PRO 277 HG3 -0.09 0.07 0.09 -0.04 2.03 2.07 1juyA1 PRO 277 HD2 -0.31 0.18 0.21 -0.04 3.68 3.72 1juyA1 PRO 277 HD3 -0.21 0.05 0.21 -0.04 3.65 3.66 1juyA1 PHE 278 H -0.03 0.15 0.01 -0.55 8.34 7.92 1juyA1 PHE 278 HA -0.41 0.07 0.48 -0.75 4.62 4.01 1juyA1 PHE 278 HB2 -0.55 0.24 -0.30 -0.04 3.15 2.50 1juyA1 PHE 278 HB3 -0.28 -0.01 0.05 -0.04 3.06 2.78 1juyA1 PHE 278 HD2 -0.33 0.02 -0.18 -0.04 7.28 6.75 1juyA1 PHE 278 HE2 -0.05 -0.01 -0.52 -0.04 7.38 6.76 1juyA1 PHE 278 HZ -0.02 0.04 -0.63 -0.04 7.32 6.66 1juyA1 PRO 279 HA 0.03 0.19 0.38 -0.51 4.44 4.53 1juyA1 PRO 279 HB2 0.18 -0.10 -0.01 -0.04 2.28 2.31 1juyA1 PRO 279 HB3 -0.16 0.06 -0.07 -0.04 2.02 1.81 1juyA1 PRO 279 HG2 0.29 0.01 -0.04 -0.04 2.03 2.25 1juyA1 PRO 279 HG3 0.16 0.17 0.00 -0.04 2.03 2.32 1juyA1 PRO 279 HD2 0.34 0.08 0.00 -0.04 3.68 4.06 1juyA1 PRO 279 HD3 0.09 0.11 -0.08 -0.04 3.65 3.73 1juyA1 THR 280 H 0.16 0.05 -0.37 -0.55 8.28 7.57 1juyA1 THR 280 HA 0.21 0.24 0.69 -0.75 4.39 4.79 1juyA1 THR 280 HB 0.47 -0.19 0.13 -0.04 4.32 4.68 1juyA1 THR 280 HG23 0.32 -0.00 -0.16 -0.04 1.22 1.34 1juyA1 GLU 281 H -0.60 0.60 -0.30 -0.55 8.60 7.75 1juyA1 GLU 281 HA -1.27 0.07 0.40 -0.75 4.29 2.74 1juyA1 GLU 281 HB2 -0.98 0.07 0.09 -0.04 2.09 1.23 1juyA1 GLU 281 HB3 -0.34 -0.01 0.05 -0.04 1.99 1.66 1juyA1 GLU 281 HG2 -1.39 -0.05 -0.24 -0.04 2.34 0.62 1juyA1 GLU 281 HG3 -0.63 0.02 0.01 -0.04 2.34 1.70 1juyA1 LEU 282 H -0.53 0.86 0.51 -0.55 8.37 8.67 1juyA1 LEU 282 HA -0.13 0.14 1.00 -0.75 4.35 4.60 1juyA1 LEU 282 HB2 -0.37 0.11 0.08 -0.04 1.64 1.41 1juyA1 LEU 282 HB3 -0.28 -0.30 0.05 -0.04 1.64 1.07 1juyA1 LEU 282 HG -0.44 0.19 -0.08 -0.04 1.64 1.28 1juyA1 LEU 282 HD13 -1.29 -0.03 -0.15 -0.04 0.93 -0.58 1juyA1 LEU 282 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1juyA1 PHE 283 H 0.21 0.20 0.15 -0.55 8.34 8.35 1juyA1 PHE 283 HA -0.09 0.24 0.89 -0.75 4.62 4.91 1juyA1 PHE 283 HB2 -0.06 -0.01 0.07 -0.04 3.15 3.11 1juyA1 PHE 283 HB3 -0.06 0.02 0.19 -0.04 3.06 3.17 1juyA1 PHE 283 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.14 1juyA1 PHE 283 HE2 -0.09 0.08 -0.07 -0.04 7.38 7.26 1juyA1 PHE 283 HZ -0.09 0.04 -0.06 -0.04 7.32 7.16 1juyA1 ASP 284 H -0.04 -0.02 -0.09 -0.55 8.40 7.70 1juyA1 ASP 284 HA 0.01 0.35 0.92 -0.75 4.63 5.16 1juyA1 ASP 284 HB2 -0.01 -0.02 0.21 -0.04 2.71 2.84 1juyA1 ASP 284 HB3 0.02 0.13 0.05 -0.04 2.70 2.86 1juyA1 GLU 285 H -0.03 0.24 0.17 -0.55 8.60 8.43 1juyA1 GLU 285 HA -0.02 0.11 0.34 -0.75 4.29 3.96 1juyA1 GLU 285 HB2 -0.07 0.01 0.02 -0.04 2.09 2.01 1juyA1 GLU 285 HB3 -0.04 0.08 0.07 -0.04 1.99 2.06 1juyA1 GLU 285 HG2 -0.03 -0.06 0.16 -0.04 2.34 2.37 1juyA1 GLU 285 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 1juyA1 THR 286 H -0.09 0.06 -0.24 -0.55 8.28 7.45 1juyA1 THR 286 HA -0.13 0.13 0.45 -0.75 4.39 4.08 1juyA1 THR 286 HB -0.26 -0.07 0.03 -0.04 4.32 3.98 1juyA1 THR 286 HG23 -0.61 0.03 -0.06 -0.04 1.22 0.55 1juyA1 GLY 287 H -0.16 -0.07 -0.30 -0.55 8.43 7.35 1juyA1 GLY 287 HA2 -0.25 0.05 0.35 -0.51 4.01 3.65 1juyA1 GLY 287 HA3 -0.19 0.12 0.16 -0.51 4.01 3.59 1juyA1 GLU 288 H -0.07 0.55 -0.13 -0.55 8.60 8.41 1juyA1 GLU 288 HA -0.08 0.05 0.37 -0.75 4.29 3.88 1juyA1 GLU 288 HB2 -0.03 0.01 0.01 -0.04 2.09 2.04 1juyA1 GLU 288 HB3 -0.01 0.02 0.06 -0.04 1.99 2.01 1juyA1 GLU 288 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1juyA1 GLU 288 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.18 1juyA1 PHE 289 H 0.06 0.76 -0.14 -0.55 8.34 8.47 1juyA1 PHE 289 HA -0.10 -0.03 0.41 -0.75 4.62 4.15 1juyA1 PHE 289 HB2 -0.12 -0.01 0.12 -0.04 3.15 3.09 1juyA1 PHE 289 HB3 -0.19 0.03 0.25 -0.04 3.06 3.11 1juyA1 PHE 289 HD2 -0.16 -0.03 -0.02 -0.04 7.28 7.02 1juyA1 PHE 289 HE2 -0.13 0.04 -0.00 -0.04 7.38 7.25 1juyA1 PHE 289 HZ -0.10 0.26 0.02 -0.04 7.32 7.46 1juyA1 LEU 290 H -0.07 0.76 -0.03 -0.55 8.37 8.48 1juyA1 LEU 290 HA -0.49 0.04 0.36 -0.75 4.35 3.50 1juyA1 LEU 290 HB2 -0.25 0.12 0.18 -0.04 1.64 1.64 1juyA1 LEU 290 HB3 -0.47 -0.05 -0.01 -0.04 1.64 1.07 1juyA1 LEU 290 HG -0.31 0.11 0.05 -0.04 1.64 1.45 1juyA1 LEU 290 HD13 -0.42 -0.04 -0.08 -0.04 0.93 0.35 1juyA1 LEU 290 HD23 -0.51 -0.01 -0.04 -0.04 0.89 0.29 1juyA1 CYS 291 H -0.16 0.56 -0.20 -0.55 8.50 8.14 1juyA1 CYS 291 HA -0.11 -0.01 0.32 -0.75 4.58 4.03 1juyA1 CYS 291 HB2 -0.15 0.05 0.12 -0.04 2.97 2.95 1juyA1 CYS 291 HB3 -0.12 0.06 0.20 -0.04 2.97 3.06 1juyA1 LYS 292 H -0.12 0.79 0.05 -0.55 8.42 8.58 1juyA1 LYS 292 HA -0.01 -0.05 0.42 -0.75 4.32 3.92 1juyA1 LYS 292 HB2 -0.05 0.03 0.15 -0.04 1.87 1.95 1juyA1 LYS 292 HB3 -0.17 0.05 0.24 -0.04 1.79 1.87 1juyA1 LYS 292 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.33 1juyA1 LYS 292 HG3 -0.05 -0.01 -0.06 -0.04 1.46 1.30 1juyA1 LYS 292 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1juyA1 LYS 292 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1juyA1 LYS 292 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1juyA1 LYS 292 HE3 -0.01 0.09 0.01 -0.04 2.99 3.04 1juyA1 GLN 293 H -0.42 0.84 0.04 -0.55 8.47 8.39 1juyA1 GLN 293 HE21 -0.10 -0.07 0.02 -0.04 6.97 6.78 1juyA1 GLN 293 HE22 -0.16 0.05 0.04 -0.04 7.69 7.58 1juyA1 GLN 293 HA -0.23 -0.04 0.32 -0.75 4.36 3.67 1juyA1 GLN 293 HB2 -0.74 0.13 0.11 -0.04 2.15 1.61 1juyA1 GLN 293 HB3 -0.38 -0.07 0.07 -0.04 2.02 1.60 1juyA1 GLN 293 HG2 -1.33 -0.01 0.09 -0.04 2.40 1.11 1juyA1 GLN 293 HG3 -1.19 0.08 0.05 -0.04 2.39 1.29 1juyA1 GLY 294 H -0.16 0.55 -0.33 -0.55 8.43 7.94 1juyA1 GLY 294 HA2 0.04 0.07 0.76 -0.51 4.01 4.37 1juyA1 GLY 294 HA3 0.10 -0.02 0.30 -0.51 4.01 3.88 1juyA1 ASN 295 H 0.01 0.48 -0.27 -0.55 8.53 8.20 1juyA1 ASN 295 HD21 0.07 -0.03 0.01 -0.04 7.03 7.04 1juyA1 ASN 295 HD22 0.08 -0.01 0.07 -0.04 7.74 7.84 1juyA1 ASN 295 HA 0.16 0.02 0.31 -0.75 4.76 4.50 1juyA1 ASN 295 HB2 0.06 0.02 0.02 -0.04 2.88 2.94 1juyA1 ASN 295 HB3 0.08 0.03 -0.01 -0.04 2.79 2.85 1juyA1 GLU 296 H 0.00 0.52 -0.17 -0.55 8.60 8.40 1juyA1 GLU 296 HA 0.04 0.18 0.63 -0.75 4.29 4.38 1juyA1 GLU 296 HB2 -0.12 -0.02 0.15 -0.04 2.09 2.06 1juyA1 GLU 296 HB3 -0.06 -0.10 0.05 -0.04 1.99 1.83 1juyA1 GLU 296 HG2 0.10 0.06 -0.17 -0.04 2.34 2.30 1juyA1 GLU 296 HG3 0.19 -0.05 -0.15 -0.04 2.34 2.30 1juyA1 PHE 297 H 0.19 0.59 0.13 -0.55 8.34 8.70 1juyA1 PHE 297 HA 0.01 0.25 0.87 -0.75 4.62 4.99 1juyA1 PHE 297 HB2 0.01 -0.01 -0.10 -0.04 3.15 3.01 1juyA1 PHE 297 HB3 0.01 0.03 -0.18 -0.04 3.06 2.88 1juyA1 PHE 297 HD2 -0.00 0.08 -0.41 -0.04 7.28 6.90 1juyA1 PHE 297 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 1juyA1 PHE 297 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1juyA1 GLY 298 H 0.14 0.85 0.06 -0.55 8.43 8.93 1juyA1 GLY 298 HA2 0.08 0.05 0.41 -0.51 4.01 4.03 1juyA1 GLY 298 HA3 0.08 -0.15 0.41 -0.51 4.01 3.84 1juyA1 ALA 299 H 0.09 0.18 0.27 -0.55 8.40 8.39 1juyA1 ALA 299 HA 0.10 0.14 0.36 -0.75 4.34 4.19 1juyA1 ALA 299 HB3 0.11 -0.01 0.16 -0.04 1.41 1.62 1juyA1 THR 300 H 0.08 -0.30 -0.79 -0.55 8.28 6.72 1juyA1 THR 300 HA 0.07 0.25 0.80 -0.75 4.39 4.75 1juyA1 THR 300 HB 0.02 -0.13 -0.01 -0.04 4.32 4.16 1juyA1 THR 300 HG23 -0.13 -0.01 -0.08 -0.04 1.22 0.96 1juyA1 THR 301 H 0.04 -0.14 0.11 -0.55 8.28 7.75 1juyA1 THR 301 HA 0.00 0.31 0.98 -0.75 4.39 4.93 1juyA1 THR 301 HB 0.01 0.06 0.13 -0.04 4.32 4.49 1juyA1 THR 301 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1juyA1 GLY 302 H 0.07 0.33 0.17 -0.55 8.43 8.45 1juyA1 GLY 302 HA2 0.10 0.11 0.25 -0.51 4.01 3.97 1juyA1 GLY 302 HA3 0.05 0.11 0.40 -0.51 4.01 4.05 1juyA1 ARG 303 H 0.08 -0.12 -0.41 -0.55 8.46 7.45 1juyA1 ARG 303 HA 0.12 0.14 0.45 -0.75 4.34 4.29 1juyA1 ARG 303 HB2 0.03 -0.12 -0.02 -0.04 1.90 1.76 1juyA1 ARG 303 HB3 0.02 0.10 0.02 -0.04 1.80 1.90 1juyA1 ARG 303 HG2 0.03 0.06 -0.01 -0.04 1.67 1.72 1juyA1 ARG 303 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.58 1juyA1 ARG 303 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1juyA1 ARG 303 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1juyA1 ARG 304 H 0.03 0.12 0.17 -0.55 8.46 8.24 1juyA1 ARG 304 HA -0.67 0.15 0.57 -0.75 4.34 3.64 1juyA1 ARG 304 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.95 1juyA1 ARG 304 HB3 -0.10 -0.05 0.12 -0.04 1.80 1.74 1juyA1 ARG 304 HG2 -0.31 0.28 -0.02 -0.04 1.67 1.58 1juyA1 ARG 304 HG3 -0.63 -0.01 0.06 -0.04 1.67 1.05 1juyA1 ARG 304 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 1juyA1 ARG 304 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1juyA1 ARG 305 H -0.37 0.71 0.34 -0.55 8.46 8.60 1juyA1 ARG 305 HA -0.10 0.10 0.87 -0.75 4.34 4.46 1juyA1 ARG 305 HB2 -0.10 0.04 -0.00 -0.04 1.90 1.79 1juyA1 ARG 305 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.71 1juyA1 ARG 305 HG2 -0.04 -0.04 -0.20 -0.04 1.67 1.34 1juyA1 ARG 305 HG3 -0.05 -0.02 -0.38 -0.04 1.67 1.18 1juyA1 ARG 305 HD2 -0.01 0.03 -0.22 -0.04 3.22 2.97 1juyA1 ARG 305 HD3 0.01 -0.16 -0.22 -0.04 3.22 2.81 1juyA1 ARG 306 H -0.11 0.91 0.46 -0.55 8.46 9.17 1juyA1 ARG 306 HA -0.12 0.08 0.71 -0.75 4.34 4.26 1juyA1 ARG 306 HB2 -0.03 -0.12 0.07 -0.04 1.90 1.78 1juyA1 ARG 306 HB3 -0.03 0.00 0.07 -0.04 1.80 1.80 1juyA1 ARG 306 HG2 -0.10 -0.01 -0.00 -0.04 1.67 1.52 1juyA1 ARG 306 HG3 -0.12 0.07 0.00 -0.04 1.67 1.59 1juyA1 ARG 306 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1juyA1 ARG 306 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1juyA1 THR 307 H -0.11 0.21 0.25 -0.55 8.28 8.07 1juyA1 THR 307 HA 0.18 0.37 1.12 -0.75 4.39 5.31 1juyA1 THR 307 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1juyA1 THR 307 HG23 0.02 0.02 -0.25 -0.04 1.22 0.97 1juyA1 GLY 308 H 0.27 0.73 0.36 -0.55 8.43 9.24 1juyA1 GLY 308 HA2 -0.31 0.04 0.59 -0.51 4.01 3.82 1juyA1 GLY 308 HA3 -0.26 0.03 0.08 -0.51 4.01 3.36 1juyA1 TRP 309 H 0.16 0.43 0.19 -0.55 7.97 8.20 1juyA1 TRP 309 HE1 -0.29 -0.01 -0.01 -0.04 10.20 9.85 1juyA1 TRP 309 HA 0.20 0.09 0.57 -0.75 4.62 4.73 1juyA1 TRP 309 HB2 0.35 -0.05 0.00 -0.04 3.23 3.49 1juyA1 TRP 309 HB3 0.26 0.25 0.11 -0.04 3.23 3.80 1juyA1 TRP 309 HD1 -0.08 0.06 -0.00 -0.04 7.22 7.16 1juyA1 TRP 309 HE3 0.10 0.12 0.20 -0.04 7.59 7.97 1juyA1 TRP 309 HZ2 -0.14 -0.01 0.01 -0.04 7.44 7.25 1juyA1 TRP 309 HZ3 -0.09 0.11 0.15 -0.04 7.13 7.26 1juyA1 TRP 309 HH2 -0.13 0.21 0.16 -0.04 7.19 7.40 1juyA1 LEU 310 H 0.60 0.27 0.24 -0.55 8.37 8.94 1juyA1 LEU 310 HA 0.32 0.03 0.28 -0.75 4.35 4.23 1juyA1 LEU 310 HB2 0.31 0.20 -0.12 -0.04 1.64 2.00 1juyA1 LEU 310 HB3 0.32 0.01 0.15 -0.04 1.64 2.08 1juyA1 LEU 310 HG 0.07 -0.08 -0.27 -0.04 1.64 1.31 1juyA1 LEU 310 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.78 1juyA1 LEU 310 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.80 1juyA1 ASP 311 H 0.28 0.18 0.08 -0.55 8.40 8.39 1juyA1 ASP 311 HA 0.26 0.11 0.91 -0.75 4.63 5.15 1juyA1 ASP 311 HB2 0.50 0.10 -0.02 -0.04 2.71 3.25 1juyA1 ASP 311 HB3 0.35 -0.02 0.12 -0.04 2.70 3.11 1juyA1 THR 312 H 0.10 0.51 0.15 -0.55 8.28 8.49 1juyA1 THR 312 HA 0.01 0.06 0.48 -0.75 4.39 4.19 1juyA1 THR 312 HB 0.01 0.38 0.17 -0.04 4.32 4.84 1juyA1 THR 312 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1juyA1 VAL 313 H 0.01 0.08 -0.18 -0.55 8.24 7.60 1juyA1 VAL 313 HA -0.15 0.27 0.27 -0.75 4.13 3.77 1juyA1 VAL 313 HB -0.65 -0.13 -0.13 -0.04 2.12 1.17 1juyA1 VAL 313 HG13 -0.81 0.04 -0.52 -0.04 0.97 -0.35 1juyA1 VAL 313 HG23 -0.30 0.05 -0.37 -0.04 0.95 0.29 1juyA1 ALA 314 H 0.14 0.03 -0.26 -0.55 8.40 7.76 1juyA1 ALA 314 HA 0.15 0.12 0.35 -0.75 4.34 4.20 1juyA1 ALA 314 HB3 0.30 0.02 -0.00 -0.04 1.41 1.69 1juyA1 VAL 315 H 0.03 0.35 -0.37 -0.55 8.24 7.70 1juyA1 VAL 315 HA -0.03 -0.04 0.30 -0.75 4.13 3.61 1juyA1 VAL 315 HB -0.00 0.10 0.13 -0.04 2.12 2.31 1juyA1 VAL 315 HG13 0.09 0.00 -0.18 -0.04 0.97 0.84 1juyA1 VAL 315 HG23 -0.09 -0.02 -0.02 -0.04 0.95 0.78 1juyA1 ARG 316 H 0.01 0.53 -0.39 -0.55 8.46 8.06 1juyA1 ARG 316 HA 0.03 0.02 0.54 -0.75 4.34 4.18 1juyA1 ARG 316 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1juyA1 ARG 316 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.85 1juyA1 ARG 316 HG2 0.03 -0.05 0.10 -0.04 1.67 1.71 1juyA1 ARG 316 HG3 0.01 0.21 0.12 -0.04 1.67 1.97 1juyA1 ARG 316 HD2 -0.02 -0.10 0.11 -0.04 3.22 3.18 1juyA1 ARG 316 HD3 -0.01 0.48 0.22 -0.04 3.22 3.87 1juyA1 ARG 317 H 0.01 0.37 -0.35 -0.55 8.46 7.94 1juyA1 ARG 317 HA -0.02 0.04 0.54 -0.75 4.34 4.15 1juyA1 ARG 317 HB2 0.05 -0.03 0.12 -0.04 1.90 2.01 1juyA1 ARG 317 HB3 0.05 0.16 0.19 -0.04 1.80 2.16 1juyA1 ARG 317 HG2 0.11 0.07 -0.02 -0.04 1.67 1.80 1juyA1 ARG 317 HG3 0.02 -0.08 -0.20 -0.04 1.67 1.37 1juyA1 ARG 317 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1juyA1 ARG 317 HD3 -0.01 -0.02 0.11 -0.04 3.22 3.26 1juyA1 ALA 318 H -0.01 0.43 -0.12 -0.55 8.40 8.16 1juyA1 ALA 318 HA -0.04 -0.06 0.36 -0.75 4.34 3.85 1juyA1 ALA 318 HB3 -0.01 0.08 0.16 -0.04 1.41 1.60 1juyA1 VAL 319 H 0.01 0.68 -0.06 -0.55 8.24 8.33 1juyA1 VAL 319 HA -0.13 -0.07 0.29 -0.75 4.13 3.46 1juyA1 VAL 319 HB -0.04 0.11 0.17 -0.04 2.12 2.32 1juyA1 VAL 319 HG13 -0.14 0.03 -0.15 -0.04 0.97 0.67 1juyA1 VAL 319 HG23 0.02 0.07 -0.00 -0.04 0.95 1.00 1juyA1 GLN 320 H -0.06 0.47 -0.14 -0.55 8.47 8.20 1juyA1 GLN 320 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 1juyA1 GLN 320 HE22 -0.05 0.01 0.04 -0.04 7.69 7.66 1juyA1 GLN 320 HA -0.09 0.06 0.48 -0.75 4.36 4.06 1juyA1 GLN 320 HB2 -0.07 -0.05 0.03 -0.04 2.15 2.02 1juyA1 GLN 320 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 1juyA1 GLN 320 HG2 -0.05 0.37 0.28 -0.04 2.40 2.96 1juyA1 GLN 320 HG3 -0.07 -0.02 0.14 -0.04 2.39 2.40 1juyA1 LEU 321 H -0.09 0.68 -0.04 -0.55 8.37 8.38 1juyA1 LEU 321 HA -0.17 0.00 0.40 -0.75 4.35 3.83 1juyA1 LEU 321 HB2 -0.09 0.08 0.13 -0.04 1.64 1.71 1juyA1 LEU 321 HB3 -0.18 -0.19 0.03 -0.04 1.64 1.26 1juyA1 LEU 321 HG -0.10 0.20 0.06 -0.04 1.64 1.76 1juyA1 LEU 321 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1juyA1 LEU 321 HD23 -0.45 -0.02 0.01 -0.04 0.89 0.39 1juyA1 ASN 322 H -0.09 0.66 -0.21 -0.55 8.53 8.34 1juyA1 ASN 322 HD21 -0.03 -0.07 0.03 -0.04 7.03 6.92 1juyA1 ASN 322 HD22 -0.04 0.12 -0.02 -0.04 7.74 7.77 1juyA1 ASN 322 HA -0.09 -0.02 0.63 -0.75 4.76 4.53 1juyA1 ASN 322 HB2 -0.08 0.20 0.02 -0.04 2.88 2.97 1juyA1 ASN 322 HB3 -0.07 -0.07 -0.01 -0.04 2.79 2.60 1juyA1 SER 323 H -0.11 0.41 -0.10 -0.55 8.46 8.11 1juyA1 SER 323 HA -0.13 0.06 0.32 -0.75 4.49 3.98 1juyA1 SER 323 HB2 -0.12 0.22 0.02 -0.04 3.95 4.03 1juyA1 SER 323 HB3 -0.13 -0.01 0.20 -0.04 3.93 3.95 1juyA1 LEU 324 H -0.17 0.27 -0.05 -0.55 8.37 7.87 1juyA1 LEU 324 HA -0.22 0.01 0.28 -0.75 4.35 3.67 1juyA1 LEU 324 HB2 -0.34 0.03 0.01 -0.04 1.64 1.31 1juyA1 LEU 324 HB3 -0.45 -0.01 -0.02 -0.04 1.64 1.12 1juyA1 LEU 324 HG -0.17 0.12 -0.01 -0.04 1.64 1.54 1juyA1 LEU 324 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 1juyA1 LEU 324 HD23 -0.11 -0.02 -0.18 -0.04 0.89 0.53 1juyA1 SER 325 H -0.41 0.75 0.54 -0.55 8.46 8.80 1juyA1 SER 325 HA -0.37 0.19 0.89 -0.75 4.49 4.45 1juyA1 SER 325 HB2 -2.08 -0.08 0.12 -0.04 3.95 1.87 1juyA1 SER 325 HB3 -0.88 0.02 0.17 -0.04 3.93 3.20 1juyA1 GLY 326 H -0.34 0.31 0.46 -0.55 8.43 8.31 1juyA1 GLY 326 HA2 -0.18 0.24 0.61 -0.51 4.01 4.17 1juyA1 GLY 326 HA3 0.05 0.02 0.38 -0.51 4.01 3.94 1juyA1 PHE 327 H 0.10 0.57 0.38 -0.55 8.34 8.84 1juyA1 PHE 327 HA 0.01 0.29 1.02 -0.75 4.62 5.18 1juyA1 PHE 327 HB2 0.00 -0.01 0.02 -0.04 3.15 3.13 1juyA1 PHE 327 HB3 0.01 -0.01 -0.12 -0.04 3.06 2.90 1juyA1 PHE 327 HD2 -0.02 0.09 -0.15 -0.04 7.28 7.16 1juyA1 PHE 327 HE2 -0.04 -0.00 -0.13 -0.04 7.38 7.17 1juyA1 PHE 327 HZ -0.04 0.04 -0.15 -0.04 7.32 7.12 1juyA1 CYS 328 H 0.20 0.61 0.25 -0.55 8.50 9.01 1juyA1 CYS 328 HA 0.08 0.13 0.87 -0.75 4.58 4.91 1juyA1 CYS 328 HB2 0.06 0.04 -0.04 -0.04 2.97 2.98 1juyA1 CYS 328 HB3 0.06 -0.09 0.06 -0.04 2.97 2.96 1juyA1 LEU 329 H 0.06 0.88 0.28 -0.55 8.37 9.05 1juyA1 LEU 329 HA 0.00 0.30 0.83 -0.75 4.35 4.73 1juyA1 LEU 329 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1juyA1 LEU 329 HB3 0.05 0.03 0.25 -0.04 1.64 1.93 1juyA1 LEU 329 HG 0.11 -0.12 -0.16 -0.04 1.64 1.43 1juyA1 LEU 329 HD13 0.11 0.04 -0.11 -0.04 0.93 0.93 1juyA1 LEU 329 HD23 0.11 0.00 -0.03 -0.04 0.89 0.92 1juyA1 THR 330 H 0.02 0.78 0.37 -0.55 8.28 8.90 1juyA1 THR 330 HA 0.05 0.11 1.05 -0.75 4.39 4.85 1juyA1 THR 330 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 1juyA1 THR 330 HG23 0.02 0.03 -0.19 -0.04 1.22 1.03 1juyA1 LYS 331 H 0.08 0.23 0.20 -0.55 8.42 8.37 1juyA1 LYS 331 HA 0.14 0.00 0.32 -0.75 4.32 4.03 1juyA1 LYS 331 HB2 0.15 0.05 0.05 -0.04 1.87 2.08 1juyA1 LYS 331 HB3 0.27 0.02 0.16 -0.04 1.79 2.20 1juyA1 LYS 331 HG2 0.10 -0.00 -0.01 -0.04 1.46 1.51 1juyA1 LYS 331 HG3 0.05 -0.05 -0.18 -0.04 1.46 1.24 1juyA1 LYS 331 HD2 0.03 0.02 -0.07 -0.04 1.69 1.64 1juyA1 LYS 331 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1juyA1 LYS 331 HE2 0.22 -0.04 0.02 -0.04 2.99 3.14 1juyA1 LYS 331 HE3 0.12 -0.06 -0.02 -0.04 2.99 2.99 1juyA1 LEU 332 H 0.15 0.35 -0.07 -0.55 8.37 8.25 1juyA1 LEU 332 HA 0.31 0.12 0.30 -0.75 4.35 4.33 1juyA1 LEU 332 HB2 0.17 0.08 -0.01 -0.04 1.64 1.84 1juyA1 LEU 332 HB3 0.15 -0.03 0.01 -0.04 1.64 1.73 1juyA1 LEU 332 HG 0.37 -0.04 -0.20 -0.04 1.64 1.73 1juyA1 LEU 332 HD13 0.36 0.01 -0.04 -0.04 0.93 1.22 1juyA1 LEU 332 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 1juyA1 ASP 333 H 0.19 0.13 -0.17 -0.55 8.40 7.99 1juyA1 ASP 333 HA 0.29 -0.02 0.31 -0.75 4.63 4.45 1juyA1 ASP 333 HB2 0.32 0.02 0.05 -0.04 2.71 3.06 1juyA1 ASP 333 HB3 0.21 0.01 -0.05 -0.04 2.70 2.84 1juyA1 VAL 334 H 0.19 0.19 -0.56 -0.55 8.24 7.52 1juyA1 VAL 334 HA -0.00 0.07 0.28 -0.75 4.13 3.72 1juyA1 VAL 334 HB 0.15 0.14 0.02 -0.04 2.12 2.39 1juyA1 VAL 334 HG13 -0.29 -0.01 -0.12 -0.04 0.97 0.50 1juyA1 VAL 334 HG23 0.14 -0.01 -0.03 -0.04 0.95 1.01 1juyA1 LEU 335 H 0.17 0.67 -0.36 -0.55 8.37 8.30 1juyA1 LEU 335 HA -0.04 0.09 0.62 -0.75 4.35 4.27 1juyA1 LEU 335 HB2 0.08 0.11 0.08 -0.04 1.64 1.87 1juyA1 LEU 335 HB3 -0.48 -0.11 0.06 -0.04 1.64 1.08 1juyA1 LEU 335 HG 0.19 0.04 0.01 -0.04 1.64 1.84 1juyA1 LEU 335 HD13 -0.06 0.02 0.00 -0.04 0.93 0.85 1juyA1 LEU 335 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1juyA1 ASP 336 H 0.16 0.41 -0.14 -0.55 8.40 8.28 1juyA1 ASP 336 HA -0.17 0.00 0.37 -0.75 4.63 4.07 1juyA1 ASP 336 HB2 0.15 0.03 0.14 -0.04 2.71 2.98 1juyA1 ASP 336 HB3 0.18 0.10 0.05 -0.04 2.70 2.99 1juyA1 GLY 337 H -0.12 0.63 0.33 -0.55 8.43 8.73 1juyA1 GLY 337 HA2 -0.04 -0.05 0.42 -0.51 4.01 3.83 1juyA1 GLY 337 HA3 -0.02 0.13 0.70 -0.51 4.01 4.32 1juyA1 LEU 338 H -0.25 0.49 -0.35 -0.55 8.37 7.71 1juyA1 LEU 338 HA -0.29 -0.04 0.48 -0.75 4.35 3.74 1juyA1 LEU 338 HB2 -0.33 0.11 0.09 -0.04 1.64 1.47 1juyA1 LEU 338 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.43 1juyA1 LEU 338 HG -0.13 0.18 0.02 -0.04 1.64 1.67 1juyA1 LEU 338 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 1juyA1 LEU 338 HD23 -0.41 -0.03 0.05 -0.04 0.89 0.45 1juyA1 LYS 339 H -0.15 0.09 0.21 -0.55 8.42 8.02 1juyA1 LYS 339 HA -0.09 0.09 0.44 -0.75 4.32 4.02 1juyA1 LYS 339 HB2 -0.07 -0.04 0.13 -0.04 1.87 1.85 1juyA1 LYS 339 HB3 -0.05 -0.00 0.05 -0.04 1.79 1.75 1juyA1 LYS 339 HG2 -0.11 0.01 0.14 -0.04 1.46 1.46 1juyA1 LYS 339 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 1juyA1 LYS 339 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1juyA1 LYS 339 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.55 1juyA1 LYS 339 HE2 -0.07 -0.05 0.03 -0.04 2.99 2.85 1juyA1 LYS 339 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1juyA1 GLU 340 H -0.07 0.15 0.05 -0.55 8.60 8.19 1juyA1 GLU 340 HA -0.09 0.19 0.84 -0.75 4.29 4.47 1juyA1 GLU 340 HB2 -0.07 -0.09 -0.03 -0.04 2.09 1.86 1juyA1 GLU 340 HB3 -0.12 0.07 -0.10 -0.04 1.99 1.80 1juyA1 GLU 340 HG2 -0.05 0.06 -0.14 -0.04 2.34 2.18 1juyA1 GLU 340 HG3 -0.05 -0.08 -0.41 -0.04 2.34 1.76 1juyA1 VAL 341 H -0.15 0.95 0.18 -0.55 8.24 8.68 1juyA1 VAL 341 HA -0.18 0.11 0.92 -0.75 4.13 4.23 1juyA1 VAL 341 HB -0.10 0.05 0.02 -0.04 2.12 2.05 1juyA1 VAL 341 HG13 -0.29 -0.01 -0.16 -0.04 0.97 0.47 1juyA1 VAL 341 HG23 -0.21 0.01 -0.14 -0.04 0.95 0.57 1juyA1 LYS 342 H -2.60 0.14 0.18 -0.55 8.42 5.59 1juyA1 LYS 342 HA -0.45 0.31 1.20 -0.75 4.32 4.63 1juyA1 LYS 342 HB2 -2.68 -0.03 0.04 -0.04 1.87 -0.84 1juyA1 LYS 342 HB3 -0.85 0.00 -0.01 -0.04 1.79 0.89 1juyA1 LYS 342 HG2 -0.62 0.01 -0.23 -0.04 1.46 0.58 1juyA1 LYS 342 HG3 -1.30 -0.02 -0.10 -0.04 1.46 0.01 1juyA1 LYS 342 HD2 -1.01 0.01 -0.06 -0.04 1.69 0.58 1juyA1 LYS 342 HD3 -0.56 0.01 -0.11 -0.04 1.68 0.97 1juyA1 LYS 342 HE2 -0.18 0.00 -0.09 -0.04 2.99 2.67 1juyA1 LYS 342 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1juyA1 LEU 343 H -0.05 0.67 0.35 -0.55 8.37 8.79 1juyA1 LEU 343 HA 0.21 0.24 0.84 -0.75 4.35 4.88 1juyA1 LEU 343 HB2 0.07 0.02 0.02 -0.04 1.64 1.70 1juyA1 LEU 343 HB3 0.13 0.05 -0.06 -0.04 1.64 1.73 1juyA1 LEU 343 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1juyA1 LEU 343 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.67 1juyA1 LEU 343 HD23 0.05 0.06 0.03 -0.04 0.89 0.98 1juyA1 CYS 344 H 0.23 0.51 0.20 -0.55 8.50 8.90 1juyA1 CYS 344 HA -0.19 0.13 0.61 -0.75 4.58 4.37 1juyA1 CYS 344 HB2 -0.32 0.03 -0.03 -0.04 2.97 2.61 1juyA1 CYS 344 HB3 0.15 -0.09 0.20 -0.04 2.97 3.20 1juyA1 VAL 345 H -0.05 0.83 0.53 -0.55 8.24 9.01 1juyA1 VAL 345 HA -0.02 0.13 0.84 -0.75 4.13 4.33 1juyA1 VAL 345 HB -0.02 0.02 0.07 -0.04 2.12 2.16 1juyA1 VAL 345 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1juyA1 VAL 345 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.82 1juyA1 ALA 346 H -0.02 0.27 0.28 -0.55 8.40 8.38 1juyA1 ALA 346 HA -0.11 0.15 0.68 -0.75 4.34 4.30 1juyA1 ALA 346 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1juyA1 TYR 347 H 0.03 0.84 0.40 -0.55 8.29 9.01 1juyA1 TYR 347 HA -0.01 0.29 1.13 -0.75 4.56 5.20 1juyA1 TYR 347 HB2 -0.04 0.01 0.08 -0.04 3.06 3.07 1juyA1 TYR 347 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.84 1juyA1 TYR 347 HD2 -0.07 0.13 -0.22 -0.04 7.15 6.94 1juyA1 TYR 347 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.71 1juyA1 ARG 348 H 0.07 0.97 0.33 -0.55 8.46 9.28 1juyA1 ARG 348 HA 0.04 0.23 0.89 -0.75 4.34 4.75 1juyA1 ARG 348 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.81 1juyA1 ARG 348 HB3 0.03 -0.02 0.15 -0.04 1.80 1.91 1juyA1 ARG 348 HG2 0.02 -0.05 -0.06 -0.04 1.67 1.54 1juyA1 ARG 348 HG3 0.02 0.10 -0.24 -0.04 1.67 1.51 1juyA1 ARG 348 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1juyA1 ARG 348 HD3 0.02 0.10 -0.34 -0.04 3.22 2.95 1juyA1 MET 349 H 0.03 0.83 0.22 -0.55 8.47 8.99 1juyA1 MET 349 HA 0.00 0.12 0.46 -0.75 4.52 4.35 1juyA1 MET 349 HB2 0.00 -0.14 0.08 -0.04 2.15 2.06 1juyA1 MET 349 HB3 -0.00 -0.03 0.06 -0.04 2.03 2.02 1juyA1 MET 349 HG2 0.02 0.13 -0.04 -0.04 2.63 2.69 1juyA1 MET 349 HG3 -0.01 -0.03 -0.04 -0.04 2.56 2.44 1juyA1 MET 349 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.01 1juyA1 PRO 350 HA 0.01 0.19 0.37 -0.51 4.44 4.50 1juyA1 PRO 350 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 1juyA1 PRO 350 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1juyA1 PRO 350 HG2 0.01 0.00 -0.02 -0.04 2.03 1.99 1juyA1 PRO 350 HG3 0.01 0.04 -0.24 -0.04 2.03 1.81 1juyA1 PRO 350 HD2 -0.00 0.07 0.08 -0.04 3.68 3.78 1juyA1 PRO 350 HD3 -0.01 0.15 0.13 -0.04 3.65 3.89 1juyA1 ASP 351 H 0.00 0.00 -0.62 -0.55 8.40 7.24 1juyA1 ASP 351 HA 0.00 0.21 0.76 -0.75 4.63 4.85 1juyA1 ASP 351 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1juyA1 ASP 351 HB3 0.00 0.00 -0.02 -0.04 2.70 2.65 1juyA1 GLY 352 H 0.01 0.60 -0.25 -0.55 8.43 8.25 1juyA1 GLY 352 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1juyA1 GLY 352 HA3 0.01 0.18 0.67 -0.51 4.01 4.36 1juyA1 ARG 353 H 0.00 -0.01 -0.26 -0.55 8.46 7.65 1juyA1 ARG 353 HA 0.00 0.12 0.40 -0.75 4.34 4.10 1juyA1 ARG 353 HB2 0.00 -0.03 -0.13 -0.04 1.90 1.70 1juyA1 ARG 353 HB3 -0.00 0.07 0.02 -0.04 1.80 1.85 1juyA1 ARG 353 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 1juyA1 ARG 353 HG3 0.00 -0.10 -0.07 -0.04 1.67 1.46 1juyA1 ARG 353 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 1juyA1 ARG 353 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1juyA1 GLU 354 H 0.00 0.15 0.21 -0.55 8.60 8.42 1juyA1 GLU 354 HA 0.02 0.20 0.82 -0.75 4.29 4.58 1juyA1 GLU 354 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 1juyA1 GLU 354 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 1juyA1 GLU 354 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1juyA1 GLU 354 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.29 1juyA1 VAL 355 H 0.03 0.91 0.45 -0.55 8.24 9.07 1juyA1 VAL 355 HA -0.02 0.16 0.90 -0.75 4.13 4.42 1juyA1 VAL 355 HB -0.01 -0.02 -0.15 -0.04 2.12 1.90 1juyA1 VAL 355 HG13 0.02 0.06 -0.03 -0.04 0.97 0.98 1juyA1 VAL 355 HG23 -0.04 -0.07 0.08 -0.04 0.95 0.88 1juyA1 THR 356 H -0.06 0.17 0.13 -0.55 8.28 7.97 1juyA1 THR 356 HA -0.16 0.15 0.99 -0.75 4.39 4.62 1juyA1 THR 356 HB -0.09 0.07 0.28 -0.04 4.32 4.54 1juyA1 THR 356 HG23 -0.05 0.04 0.03 -0.04 1.22 1.19 1juyA1 THR 357 H -0.12 0.08 0.01 -0.55 8.28 7.70 1juyA1 THR 357 HA -0.11 0.21 0.72 -0.75 4.39 4.46 1juyA1 THR 357 HB -0.07 -0.09 0.04 -0.04 4.32 4.16 1juyA1 THR 357 HG23 -0.06 0.03 -0.01 -0.04 1.22 1.15 1juyA1 THR 358 H -0.07 0.17 0.09 -0.55 8.28 7.92 1juyA1 THR 358 HA -0.16 0.20 0.96 -0.75 4.39 4.64 1juyA1 THR 358 HB -0.10 0.17 0.03 -0.04 4.32 4.37 1juyA1 THR 358 HG23 0.19 -0.02 -0.26 -0.04 1.22 1.09 1juyA1 PRO 359 HA -0.26 0.02 0.39 -0.51 4.44 4.08 1juyA1 PRO 359 HB2 -1.79 0.08 -0.33 -0.04 2.28 0.19 1juyA1 PRO 359 HB3 -0.48 0.08 -0.13 -0.04 2.02 1.46 1juyA1 PRO 359 HG2 -1.07 0.04 -0.01 -0.04 2.03 0.95 1juyA1 PRO 359 HG3 -0.46 0.02 -0.00 -0.04 2.03 1.55 1juyA1 PRO 359 HD2 -2.59 0.10 0.10 -0.04 3.68 1.25 1juyA1 PRO 359 HD3 -0.47 0.12 0.17 -0.04 3.65 3.43 1juyA1 LEU 360 H -0.02 0.00 0.03 -0.55 8.37 7.83 1juyA1 LEU 360 HA 0.28 0.31 0.84 -0.75 4.35 5.04 1juyA1 LEU 360 HB2 0.10 -0.21 0.21 -0.04 1.64 1.70 1juyA1 LEU 360 HB3 0.14 0.11 0.04 -0.04 1.64 1.90 1juyA1 LEU 360 HG 0.04 -0.06 -0.01 -0.04 1.64 1.58 1juyA1 LEU 360 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 1juyA1 LEU 360 HD23 0.06 -0.03 -0.37 -0.04 0.89 0.51 1juyA1 ALA 361 H 0.18 0.00 0.13 -0.55 8.40 8.17 1juyA1 ALA 361 HA 0.32 0.17 0.48 -0.75 4.34 4.55 1juyA1 ALA 361 HB3 0.21 -0.01 0.12 -0.04 1.41 1.69 1juyA1 ALA 362 H 0.29 0.99 0.12 -0.55 8.40 9.26 1juyA1 ALA 362 HA 0.31 0.11 0.31 -0.75 4.34 4.32 1juyA1 ALA 362 HB3 0.22 0.04 -0.01 -0.04 1.41 1.63 1juyA1 ASP 363 H 0.22 0.17 -0.11 -0.55 8.40 8.13 1juyA1 ASP 363 HA 0.15 0.08 0.36 -0.75 4.63 4.45 1juyA1 ASP 363 HB2 0.14 -0.03 0.07 -0.04 2.71 2.85 1juyA1 ASP 363 HB3 0.10 0.03 -0.03 -0.04 2.70 2.76 1juyA1 ASP 364 H 0.21 0.18 -0.46 -0.55 8.40 7.78 1juyA1 ASP 364 HA 0.06 0.04 0.33 -0.75 4.63 4.31 1juyA1 ASP 364 HB2 0.05 0.13 -0.01 -0.04 2.71 2.84 1juyA1 ASP 364 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74 1juyA1 TRP 365 H 0.39 0.60 -0.62 -0.55 7.97 7.79 1juyA1 TRP 365 HE1 0.15 0.48 -0.44 -0.04 10.20 10.35 1juyA1 TRP 365 HA 0.04 0.09 0.72 -0.75 4.62 4.73 1juyA1 TRP 365 HB2 0.05 0.21 0.10 -0.04 3.23 3.55 1juyA1 TRP 365 HB3 0.03 -0.08 0.08 -0.04 3.23 3.21 1juyA1 TRP 365 HD1 0.11 0.22 -0.26 -0.04 7.22 7.25 1juyA1 TRP 365 HE3 0.01 -0.02 -0.02 -0.04 7.59 7.51 1juyA1 TRP 365 HZ2 0.20 0.12 -0.06 -0.04 7.44 7.66 1juyA1 TRP 365 HZ3 0.27 -0.11 -0.07 -0.04 7.13 7.18 1juyA1 TRP 365 HH2 0.34 -0.10 -0.05 -0.04 7.19 7.33 1juyA1 LYS 366 H 0.17 0.43 -0.06 -0.55 8.42 8.40 1juyA1 LYS 366 HA 0.10 0.02 0.28 -0.75 4.32 3.97 1juyA1 LYS 366 HB2 0.08 0.12 0.22 -0.04 1.87 2.25 1juyA1 LYS 366 HB3 0.06 -0.13 0.20 -0.04 1.79 1.88 1juyA1 LYS 366 HG2 0.04 0.06 -0.14 -0.04 1.46 1.37 1juyA1 LYS 366 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1juyA1 LYS 366 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1juyA1 LYS 366 HD3 0.03 -0.03 0.05 -0.04 1.68 1.70 1juyA1 LYS 366 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1juyA1 LYS 366 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1juyA1 GLY 367 H 0.04 0.06 0.05 -0.55 8.43 8.04 1juyA1 GLY 367 HA2 0.02 0.10 0.31 -0.51 4.01 3.94 1juyA1 GLY 367 HA3 0.02 -0.06 0.38 -0.51 4.01 3.84 1juyA1 VAL 368 H 0.05 0.45 -0.71 -0.55 8.24 7.48 1juyA1 VAL 368 HA -0.02 0.04 0.34 -0.75 4.13 3.74 1juyA1 VAL 368 HB 0.02 0.17 0.11 -0.04 2.12 2.38 1juyA1 VAL 368 HG13 -0.30 -0.04 -0.17 -0.04 0.97 0.41 1juyA1 VAL 368 HG23 -0.06 -0.05 -0.06 -0.04 0.95 0.74 1juyA1 GLU 369 H -0.02 0.45 0.29 -0.55 8.60 8.77 1juyA1 GLU 369 HA -0.02 0.28 1.09 -0.75 4.29 4.89 1juyA1 GLU 369 HB2 0.01 -0.05 0.16 -0.04 2.09 2.18 1juyA1 GLU 369 HB3 0.02 0.01 0.04 -0.04 1.99 2.03 1juyA1 GLU 369 HG2 0.01 0.26 -0.17 -0.04 2.34 2.39 1juyA1 GLU 369 HG3 0.02 -0.09 -0.00 -0.04 2.34 2.23 1juyA1 PRO 370 HA 0.04 0.17 0.79 -0.51 4.44 4.93 1juyA1 PRO 370 HB2 -0.56 -0.07 -0.11 -0.04 2.28 1.50 1juyA1 PRO 370 HB3 -0.03 -0.06 -0.10 -0.04 2.02 1.78 1juyA1 PRO 370 HG2 0.10 -0.05 0.14 -0.04 2.03 2.18 1juyA1 PRO 370 HG3 0.14 0.24 0.06 -0.04 2.03 2.44 1juyA1 PRO 370 HD2 0.04 0.09 0.30 -0.04 3.68 4.08 1juyA1 PRO 370 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 1juyA1 ILE 371 H -0.03 0.81 0.40 -0.55 8.25 8.88 1juyA1 ILE 371 HA -0.04 0.16 0.89 -0.75 4.18 4.44 1juyA1 ILE 371 HB -0.01 -0.11 0.13 -0.04 1.89 1.86 1juyA1 ILE 371 HG12 0.02 0.05 -0.12 -0.04 1.49 1.39 1juyA1 ILE 371 HG13 0.03 0.02 -0.31 -0.04 1.21 0.91 1juyA1 ILE 371 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1juyA1 ILE 371 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 1juyA1 TYR 372 H 0.10 0.19 0.11 -0.55 8.29 8.13 1juyA1 TYR 372 HA -0.01 0.15 0.95 -0.75 4.56 4.90 1juyA1 TYR 372 HB2 -0.07 0.00 -0.06 -0.04 3.06 2.89 1juyA1 TYR 372 HB3 -0.17 0.02 -0.11 -0.04 2.98 2.68 1juyA1 TYR 372 HD2 -0.07 -0.01 -0.30 -0.04 7.15 6.72 1juyA1 TYR 372 HE2 0.18 0.04 -0.09 -0.04 6.85 6.94 1juyA1 GLU 373 H 0.10 0.58 0.34 -0.55 8.60 9.08 1juyA1 GLU 373 HA 0.02 0.11 0.71 -0.75 4.29 4.38 1juyA1 GLU 373 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 1juyA1 GLU 373 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 1juyA1 GLU 373 HG2 0.01 -0.00 0.09 -0.04 2.34 2.40 1juyA1 GLU 373 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1juyA1 THR 374 H -0.02 0.20 0.09 -0.55 8.28 8.00 1juyA1 THR 374 HA -0.18 0.16 1.00 -0.75 4.39 4.62 1juyA1 THR 374 HB -0.06 0.00 0.10 -0.04 4.32 4.32 1juyA1 THR 374 HG23 -0.13 0.00 -0.22 -0.04 1.22 0.83 1juyA1 MET 375 H -0.09 0.85 0.35 -0.55 8.47 9.03 1juyA1 MET 375 HA 0.02 0.19 0.95 -0.75 4.52 4.93 1juyA1 MET 375 HB2 0.15 0.02 0.03 -0.04 2.15 2.31 1juyA1 MET 375 HB3 0.13 0.03 0.08 -0.04 2.03 2.23 1juyA1 MET 375 HG2 0.06 0.01 -0.24 -0.04 2.63 2.41 1juyA1 MET 375 HG3 0.07 0.01 -0.20 -0.04 2.56 2.40 1juyA1 MET 375 HE3 0.13 0.03 -0.19 -0.04 2.10 2.03 1juyA1 PRO 376 HA 0.00 0.07 0.58 -0.51 4.44 4.59 1juyA1 PRO 376 HB2 0.11 -0.03 0.13 -0.04 2.28 2.45 1juyA1 PRO 376 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 1juyA1 PRO 376 HG2 0.05 0.01 0.11 -0.04 2.03 2.17 1juyA1 PRO 376 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1juyA1 PRO 376 HD2 0.09 0.09 0.23 -0.04 3.68 4.04 1juyA1 PRO 376 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1juyA1 GLY 377 H -0.04 0.72 0.30 -0.55 8.43 8.87 1juyA1 GLY 377 HA2 -0.32 0.05 0.44 -0.51 4.01 3.67 1juyA1 GLY 377 HA3 -0.24 0.39 0.07 -0.51 4.01 3.73 1juyA1 TRP 378 H -0.56 0.34 0.10 -0.55 7.97 7.30 1juyA1 TRP 378 HE1 0.04 -0.01 -0.13 -0.04 10.20 10.05 1juyA1 TRP 378 HA 0.00 0.09 0.67 -0.75 4.62 4.63 1juyA1 TRP 378 HB2 0.02 -0.11 0.06 -0.04 3.23 3.16 1juyA1 TRP 378 HB3 0.01 -0.00 -0.11 -0.04 3.23 3.08 1juyA1 TRP 378 HD1 0.03 0.24 -0.26 -0.04 7.22 7.19 1juyA1 TRP 378 HE3 -0.02 0.05 -0.37 -0.04 7.59 7.21 1juyA1 TRP 378 HZ2 -0.01 0.06 -0.10 -0.04 7.44 7.35 1juyA1 TRP 378 HZ3 -0.15 0.08 -0.22 -0.04 7.13 6.80 1juyA1 TRP 378 HH2 -0.30 0.04 -0.06 -0.04 7.19 6.83 1juyA1 SER 379 H 0.21 0.08 0.16 -0.55 8.46 8.36 1juyA1 SER 379 HA 0.08 0.15 0.70 -0.75 4.49 4.67 1juyA1 SER 379 HB2 0.08 -0.04 0.14 -0.04 3.95 4.09 1juyA1 SER 379 HB3 0.08 0.02 -0.03 -0.04 3.93 3.95 1juyA1 GLU 380 H 0.21 -0.09 0.05 -0.55 8.60 8.22 1juyA1 GLU 380 HA 0.11 0.06 0.37 -0.75 4.29 4.07 1juyA1 GLU 380 HB2 0.07 -0.06 0.04 -0.04 2.09 2.11 1juyA1 GLU 380 HB3 0.05 0.18 0.11 -0.04 1.99 2.29 1juyA1 GLU 380 HG2 0.03 0.09 0.06 -0.04 2.34 2.48 1juyA1 GLU 380 HG3 0.06 0.01 0.07 -0.04 2.34 2.45 1juyA1 SER 381 H 0.10 0.11 0.19 -0.55 8.46 8.31 1juyA1 SER 381 HA 0.17 0.10 0.69 -0.75 4.49 4.70 1juyA1 SER 381 HB2 0.10 0.03 0.13 -0.04 3.95 4.16 1juyA1 SER 381 HB3 0.10 0.02 0.13 -0.04 3.93 4.13 1juyA1 THR 382 H 0.22 0.10 0.23 -0.55 8.28 8.28 1juyA1 THR 382 HA 0.04 0.26 0.78 -0.75 4.39 4.72 1juyA1 THR 382 HB 0.26 -0.04 0.06 -0.04 4.32 4.56 1juyA1 THR 382 HG23 0.07 -0.03 -0.19 -0.04 1.22 1.03 1juyA1 PHE 383 H 0.28 -0.04 0.19 -0.55 8.34 8.21 1juyA1 PHE 383 HA 0.06 0.16 0.50 -0.75 4.62 4.58 1juyA1 PHE 383 HB2 0.06 -0.01 0.17 -0.04 3.15 3.32 1juyA1 PHE 383 HB3 0.05 -0.02 0.13 -0.04 3.06 3.18 1juyA1 PHE 383 HD2 0.04 -0.04 -0.09 -0.04 7.28 7.15 1juyA1 PHE 383 HE2 0.03 -0.03 0.03 -0.04 7.38 7.37 1juyA1 PHE 383 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 1juyA1 GLY 384 H -0.64 0.94 0.40 -0.55 8.43 8.58 1juyA1 GLY 384 HA2 -0.40 -0.08 0.33 -0.51 4.01 3.34 1juyA1 GLY 384 HA3 -0.23 0.05 0.46 -0.51 4.01 3.78 1juyA1 VAL 385 H -0.05 0.54 -0.38 -0.55 8.24 7.80 1juyA1 VAL 385 HA -0.02 0.01 0.38 -0.75 4.13 3.74 1juyA1 VAL 385 HB -0.02 0.01 -0.01 -0.04 2.12 2.06 1juyA1 VAL 385 HG13 -0.03 -0.12 -0.14 -0.04 0.97 0.65 1juyA1 VAL 385 HG23 0.01 0.06 -0.12 -0.04 0.95 0.86 1juyA1 LYS 386 H -0.02 0.11 0.11 -0.55 8.42 8.07 1juyA1 LYS 386 HA -0.03 0.16 0.49 -0.75 4.32 4.18 1juyA1 LYS 386 HB2 -0.02 -0.09 0.12 -0.04 1.87 1.84 1juyA1 LYS 386 HB3 -0.02 0.18 0.30 -0.04 1.79 2.21 1juyA1 LYS 386 HG2 -0.04 0.19 0.19 -0.04 1.46 1.76 1juyA1 LYS 386 HG3 -0.05 0.09 -0.39 -0.04 1.46 1.07 1juyA1 LYS 386 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.58 1juyA1 LYS 386 HD3 -0.02 -0.04 0.08 -0.04 1.68 1.66 1juyA1 LYS 386 HE2 -0.02 -0.11 -0.01 -0.04 2.99 2.82 1juyA1 LYS 386 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1juyA1 ASP 387 H -0.02 0.18 -0.18 -0.55 8.40 7.83 1juyA1 ASP 387 HA -0.01 0.17 0.71 -0.75 4.63 4.74 1juyA1 ASP 387 HB2 -0.01 -0.08 0.01 -0.04 2.71 2.59 1juyA1 ASP 387 HB3 -0.01 0.20 -0.01 -0.04 2.70 2.84 1juyA1 ARG 388 H -0.02 0.26 0.06 -0.55 8.46 8.22 1juyA1 ARG 388 HA -0.04 0.07 0.29 -0.75 4.34 3.90 1juyA1 ARG 388 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.93 1juyA1 ARG 388 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 1juyA1 ARG 388 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 1juyA1 ARG 388 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1juyA1 ARG 388 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1juyA1 ARG 388 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1juyA1 SER 389 H -0.02 0.05 -0.34 -0.55 8.46 7.60 1juyA1 SER 389 HA -0.02 0.06 0.29 -0.75 4.49 4.07 1juyA1 SER 389 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1juyA1 SER 389 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1juyA1 GLY 390 H -0.03 0.65 -0.32 -0.55 8.43 8.20 1juyA1 GLY 390 HA2 -0.02 0.03 0.44 -0.51 4.01 3.95 1juyA1 GLY 390 HA3 -0.02 -0.06 0.29 -0.51 4.01 3.71 1juyA1 LEU 391 H -0.07 0.85 -0.32 -0.55 8.37 8.29 1juyA1 LEU 391 HA -0.18 0.10 0.62 -0.75 4.35 4.15 1juyA1 LEU 391 HB2 -0.12 0.06 0.08 -0.04 1.64 1.62 1juyA1 LEU 391 HB3 -0.24 -0.08 -0.05 -0.04 1.64 1.23 1juyA1 LEU 391 HG -0.07 0.00 -0.13 -0.04 1.64 1.40 1juyA1 LEU 391 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1juyA1 LEU 391 HD23 -0.10 0.01 -0.18 -0.04 0.89 0.58 1juyA1 PRO 392 HA -0.08 0.15 0.54 -0.51 4.44 4.55 1juyA1 PRO 392 HB2 -0.03 -0.10 0.06 -0.04 2.28 2.17 1juyA1 PRO 392 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1juyA1 PRO 392 HG2 -0.74 -0.13 0.05 -0.04 2.03 1.17 1juyA1 PRO 392 HG3 -0.22 0.04 0.00 -0.04 2.03 1.81 1juyA1 PRO 392 HD2 -0.47 0.06 0.16 -0.04 3.68 3.40 1juyA1 PRO 392 HD3 -0.17 0.33 0.14 -0.04 3.65 3.90 1juyA1 GLN 393 H -0.03 0.20 0.17 -0.55 8.47 8.26 1juyA1 GLN 393 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 1juyA1 GLN 393 HE22 0.01 -0.05 0.00 -0.04 7.69 7.61 1juyA1 GLN 393 HA -0.04 0.10 0.29 -0.75 4.36 3.96 1juyA1 GLN 393 HB2 -0.00 0.06 0.16 -0.04 2.15 2.32 1juyA1 GLN 393 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1juyA1 GLN 393 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1juyA1 GLN 393 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 1juyA1 ALA 394 H 0.04 0.06 -0.29 -0.55 8.40 7.66 1juyA1 ALA 394 HA 0.14 0.08 0.40 -0.75 4.34 4.20 1juyA1 ALA 394 HB3 0.37 0.06 -0.06 -0.04 1.41 1.74 1juyA1 ALA 395 H -0.37 0.14 -0.23 -0.55 8.40 7.39 1juyA1 ALA 395 HA -0.49 0.06 0.27 -0.75 4.34 3.42 1juyA1 ALA 395 HB3 -1.44 0.04 -0.03 -0.04 1.41 -0.06 1juyA1 LEU 396 H -0.18 0.48 -0.27 -0.55 8.37 7.86 1juyA1 LEU 396 HA -0.04 0.02 0.36 -0.75 4.35 3.94 1juyA1 LEU 396 HB2 -0.03 0.08 0.06 -0.04 1.64 1.72 1juyA1 LEU 396 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1juyA1 LEU 396 HG -0.11 0.15 -0.38 -0.04 1.64 1.26 1juyA1 LEU 396 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1juyA1 LEU 396 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.72 1juyA1 ASN 397 H 0.03 0.75 -0.18 -0.55 8.53 8.59 1juyA1 ASN 397 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.87 1juyA1 ASN 397 HD22 0.08 -0.02 -0.02 -0.04 7.74 7.73 1juyA1 ASN 397 HA 0.05 -0.03 0.42 -0.75 4.76 4.44 1juyA1 ASN 397 HB2 0.13 0.27 0.29 -0.04 2.88 3.52 1juyA1 ASN 397 HB3 0.09 -0.08 0.04 -0.04 2.79 2.80 1juyA1 TYR 398 H 0.26 0.84 0.02 -0.55 8.29 8.86 1juyA1 TYR 398 HA 0.10 -0.03 0.36 -0.75 4.56 4.24 1juyA1 TYR 398 HB2 0.33 0.05 0.03 -0.04 3.06 3.43 1juyA1 TYR 398 HB3 0.24 0.10 0.11 -0.04 2.98 3.39 1juyA1 TYR 398 HD2 0.19 0.01 -0.11 -0.04 7.15 7.19 1juyA1 TYR 398 HE2 0.16 -0.01 -0.09 -0.04 6.85 6.87 1juyA1 ILE 399 H 0.14 0.57 -0.39 -0.55 8.25 8.01 1juyA1 ILE 399 HA -0.02 0.01 0.47 -0.75 4.18 3.89 1juyA1 ILE 399 HB 0.02 0.14 0.19 -0.04 1.89 2.21 1juyA1 ILE 399 HG12 0.09 -0.07 -0.02 -0.04 1.49 1.45 1juyA1 ILE 399 HG13 0.13 0.19 -0.00 -0.04 1.21 1.49 1juyA1 ILE 399 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1juyA1 ILE 399 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.68 1juyA1 LYS 400 H 0.02 0.74 0.06 -0.55 8.42 8.69 1juyA1 LYS 400 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 1juyA1 LYS 400 HB2 0.02 0.07 0.15 -0.04 1.87 2.06 1juyA1 LYS 400 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 1juyA1 LYS 400 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1juyA1 LYS 400 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1juyA1 LYS 400 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1juyA1 LYS 400 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.63 1juyA1 LYS 400 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1juyA1 LYS 400 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1juyA1 ARG 401 H 0.00 0.83 -0.10 -0.55 8.46 8.64 1juyA1 ARG 401 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 1juyA1 ARG 401 HB2 0.02 0.06 0.05 -0.04 1.90 1.98 1juyA1 ARG 401 HB3 -0.06 0.08 0.07 -0.04 1.80 1.85 1juyA1 ARG 401 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1juyA1 ARG 401 HG3 -0.03 -0.00 -0.15 -0.04 1.67 1.45 1juyA1 ARG 401 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 1juyA1 ARG 401 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1juyA1 ILE 402 H -0.15 0.53 -0.19 -0.55 8.25 7.89 1juyA1 ILE 402 HA -0.12 -0.03 0.29 -0.75 4.18 3.57 1juyA1 ILE 402 HB -0.14 0.10 0.12 -0.04 1.89 1.93 1juyA1 ILE 402 HG12 -0.39 -0.10 0.01 -0.04 1.49 0.96 1juyA1 ILE 402 HG13 -0.50 0.54 0.19 -0.04 1.21 1.40 1juyA1 ILE 402 HG23 -0.22 -0.03 -0.13 -0.04 0.93 0.52 1juyA1 ILE 402 HD13 -0.37 -0.04 -0.05 -0.04 0.88 0.37 1juyA1 GLU 403 H -0.02 0.56 -0.24 -0.55 8.60 8.36 1juyA1 GLU 403 HA 0.08 0.06 0.38 -0.75 4.29 4.06 1juyA1 GLU 403 HB2 0.02 0.12 0.19 -0.04 2.09 2.37 1juyA1 GLU 403 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 1juyA1 GLU 403 HG2 0.10 0.07 0.10 -0.04 2.34 2.57 1juyA1 GLU 403 HG3 0.03 0.23 0.10 -0.04 2.34 2.66 1juyA1 GLU 404 H 0.00 0.83 -0.00 -0.55 8.60 8.88 1juyA1 GLU 404 HA 0.00 -0.03 0.41 -0.75 4.29 3.92 1juyA1 GLU 404 HB2 -0.00 0.10 0.20 -0.04 2.09 2.34 1juyA1 GLU 404 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1juyA1 GLU 404 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1juyA1 GLU 404 HG3 0.00 0.21 -0.01 -0.04 2.34 2.50 1juyA1 LEU 405 H -0.01 0.82 -0.03 -0.55 8.37 8.61 1juyA1 LEU 405 HA -0.01 -0.02 0.29 -0.75 4.35 3.86 1juyA1 LEU 405 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 1juyA1 LEU 405 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1juyA1 LEU 405 HG -0.01 -0.00 0.01 -0.04 1.64 1.59 1juyA1 LEU 405 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1juyA1 LEU 405 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1juyA1 THR 406 H 0.03 0.26 -0.72 -0.55 8.28 7.30 1juyA1 THR 406 HA 0.04 0.21 1.14 -0.75 4.39 5.02 1juyA1 THR 406 HB 0.22 -0.10 -0.09 -0.04 4.32 4.32 1juyA1 THR 406 HG23 0.27 -0.03 -0.07 -0.04 1.22 1.34 1juyA1 GLY 407 H 0.03 0.80 0.25 -0.55 8.43 8.97 1juyA1 GLY 407 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1juyA1 GLY 407 HA3 -0.02 0.06 0.52 -0.51 4.01 4.06 1juyA1 VAL 408 H 0.05 0.19 -0.07 -0.55 8.24 7.85 1juyA1 VAL 408 HA -0.10 0.26 0.72 -0.75 4.13 4.25 1juyA1 VAL 408 HB -0.34 -0.11 -0.15 -0.04 2.12 1.48 1juyA1 VAL 408 HG13 -0.45 0.02 -0.33 -0.04 0.97 0.17 1juyA1 VAL 408 HG23 -0.23 0.05 -0.36 -0.04 0.95 0.37 1juyA1 PRO 409 HA 0.06 0.02 0.48 -0.51 4.44 4.48 1juyA1 PRO 409 HB2 0.04 0.00 -0.09 -0.04 2.28 2.19 1juyA1 PRO 409 HB3 0.01 0.03 0.05 -0.04 2.02 2.08 1juyA1 PRO 409 HG2 -0.01 -0.05 0.23 -0.04 2.03 2.16 1juyA1 PRO 409 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1juyA1 PRO 409 HD2 -0.11 0.24 0.20 -0.04 3.68 3.97 1juyA1 PRO 409 HD3 -0.04 0.15 0.12 -0.04 3.65 3.83 1juyA1 ILE 410 H 0.09 0.16 0.11 -0.55 8.25 8.06 1juyA1 ILE 410 HA 0.20 0.09 0.76 -0.75 4.18 4.47 1juyA1 ILE 410 HB 0.06 -0.01 0.17 -0.04 1.89 2.08 1juyA1 ILE 410 HG12 0.11 -0.03 -0.06 -0.04 1.49 1.47 1juyA1 ILE 410 HG13 0.14 0.07 -0.03 -0.04 1.21 1.35 1juyA1 ILE 410 HG23 0.06 -0.03 -0.07 -0.04 0.93 0.85 1juyA1 ILE 410 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 1juyA1 ASP 411 H 0.11 0.39 0.25 -0.55 8.40 8.61 1juyA1 ASP 411 HA 0.05 0.06 0.53 -0.75 4.63 4.52 1juyA1 ASP 411 HB2 0.11 0.02 0.11 -0.04 2.71 2.91 1juyA1 ASP 411 HB3 0.04 0.12 0.14 -0.04 2.70 2.96 1juyA1 ILE 412 H 0.07 0.35 0.17 -0.55 8.25 8.30 1juyA1 ILE 412 HA 0.02 0.22 1.10 -0.75 4.18 4.76 1juyA1 ILE 412 HB 0.03 -0.14 0.06 -0.04 1.89 1.80 1juyA1 ILE 412 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1juyA1 ILE 412 HG13 0.01 -0.08 -0.33 -0.04 1.21 0.77 1juyA1 ILE 412 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1juyA1 ILE 412 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1juyA1 ILE 413 H 0.02 0.73 0.30 -0.55 8.25 8.75 1juyA1 ILE 413 HA 0.04 0.25 1.01 -0.75 4.18 4.72 1juyA1 ILE 413 HB 0.01 -0.05 0.01 -0.04 1.89 1.82 1juyA1 ILE 413 HG12 0.03 0.05 -0.18 -0.04 1.49 1.35 1juyA1 ILE 413 HG13 0.02 -0.02 -0.31 -0.04 1.21 0.87 1juyA1 ILE 413 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 1juyA1 ILE 413 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1juyA1 SER 414 H 0.04 0.76 0.31 -0.55 8.46 9.02 1juyA1 SER 414 HA -0.00 0.23 1.07 -0.75 4.49 5.03 1juyA1 SER 414 HB2 0.01 0.06 -0.10 -0.04 3.95 3.88 1juyA1 SER 414 HB3 0.03 -0.13 0.15 -0.04 3.93 3.94 1juyA1 THR 415 H -0.05 0.91 0.30 -0.55 8.28 8.88 1juyA1 THR 415 HA 0.02 -0.05 0.91 -0.75 4.39 4.52 1juyA1 THR 415 HB -0.07 -0.10 0.14 -0.04 4.32 4.25 1juyA1 THR 415 HG23 -0.00 -0.03 -0.28 -0.04 1.22 0.86 1juyA1 GLY 416 H -0.04 0.28 0.02 -0.55 8.43 8.14 1juyA1 GLY 416 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 1juyA1 GLY 416 HA3 -0.41 0.06 0.59 -0.51 4.01 3.73 1juyA1 PRO 417 HA 0.04 0.08 0.41 -0.51 4.44 4.46 1juyA1 PRO 417 HB2 0.07 0.01 -0.11 -0.04 2.28 2.21 1juyA1 PRO 417 HB3 0.07 0.05 0.02 -0.04 2.02 2.12 1juyA1 PRO 417 HG2 0.13 0.08 0.03 -0.04 2.03 2.24 1juyA1 PRO 417 HG3 0.13 0.08 0.05 -0.04 2.03 2.24 1juyA1 PRO 417 HD2 0.21 0.06 0.18 -0.04 3.68 4.08 1juyA1 PRO 417 HD3 0.34 0.12 0.22 -0.04 3.65 4.29 1juyA1 ASP 418 H 0.01 0.03 -0.26 -0.55 8.40 7.63 1juyA1 ASP 418 HA 0.02 0.29 0.48 -0.75 4.63 4.66 1juyA1 ASP 418 HB2 0.03 0.03 0.05 -0.04 2.71 2.78 1juyA1 ASP 418 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 1juyA1 ARG 419 H 0.01 0.71 0.39 -0.55 8.46 9.02 1juyA1 ARG 419 HA 0.00 0.10 0.27 -0.75 4.34 3.96 1juyA1 ARG 419 HB2 0.01 0.01 0.09 -0.04 1.90 1.96 1juyA1 ARG 419 HB3 0.01 -0.11 0.19 -0.04 1.80 1.85 1juyA1 ARG 419 HG2 0.00 0.02 -0.29 -0.04 1.67 1.36 1juyA1 ARG 419 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 1juyA1 ARG 419 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.07 1juyA1 ARG 419 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1juyA1 THR 420 H -0.01 -0.09 -0.55 -0.55 8.28 7.07 1juyA1 THR 420 HA -0.02 0.26 0.62 -0.75 4.39 4.50 1juyA1 THR 420 HB -0.02 0.06 0.08 -0.04 4.32 4.40 1juyA1 THR 420 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1juyA1 GLU 421 H -0.06 0.45 -0.25 -0.55 8.60 8.19 1juyA1 GLU 421 HA -0.11 0.25 0.46 -0.75 4.29 4.13 1juyA1 GLU 421 HB2 -0.30 -0.17 -0.22 -0.04 2.09 1.36 1juyA1 GLU 421 HB3 -0.32 0.02 0.06 -0.04 1.99 1.71 1juyA1 GLU 421 HG2 -0.11 0.02 0.05 -0.04 2.34 2.26 1juyA1 GLU 421 HG3 -0.16 -0.06 -0.14 -0.04 2.34 1.94 1juyA1 THR 422 H -0.04 0.74 0.01 -0.55 8.28 8.44 1juyA1 THR 422 HA -0.03 0.00 0.86 -0.75 4.39 4.46 1juyA1 THR 422 HB -0.01 0.04 -0.20 -0.04 4.32 4.11 1juyA1 THR 422 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.96 1juyA1 MET 423 H -0.01 0.73 0.30 -0.55 8.47 8.94 1juyA1 MET 423 HA -0.01 0.22 0.84 -0.75 4.52 4.82 1juyA1 MET 423 HB2 -0.01 0.07 -0.08 -0.04 2.15 2.09 1juyA1 MET 423 HB3 -0.01 -0.12 -0.35 -0.04 2.03 1.51 1juyA1 MET 423 HG2 -0.00 0.10 0.10 -0.04 2.63 2.79 1juyA1 MET 423 HG3 -0.00 0.00 -0.12 -0.04 2.56 2.40 1juyA1 MET 423 HE3 -0.02 0.03 -0.38 -0.04 2.10 1.68 1juyA1 ILE 424 H 0.00 0.24 0.11 -0.55 8.25 8.05 1juyA1 ILE 424 HA 0.00 0.07 0.89 -0.75 4.18 4.39 1juyA1 ILE 424 HB 0.00 0.01 0.07 -0.04 1.89 1.93 1juyA1 ILE 424 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.36 1juyA1 ILE 424 HG13 0.00 -0.02 -0.11 -0.04 1.21 1.04 1juyA1 ILE 424 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1juyA1 ILE 424 HD13 0.01 0.01 -0.06 -0.04 0.88 0.81 1juyA1 LEU 425 H 0.01 0.74 0.38 -0.55 8.37 8.95 1juyA1 LEU 425 HA 0.01 0.11 0.89 -0.75 4.35 4.61 1juyA1 LEU 425 HB2 0.02 0.22 0.20 -0.04 1.64 2.04 1juyA1 LEU 425 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 1juyA1 LEU 425 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1juyA1 LEU 425 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1juyA1 LEU 425 HD23 0.01 -0.04 -0.33 -0.04 0.89 0.50 1juyA1 ARG 426 H 0.01 0.41 0.23 -0.55 8.46 8.55 1juyA1 ARG 426 HA 0.00 0.14 0.69 -0.75 4.34 4.42 1juyA1 ARG 426 HB2 0.02 0.05 -0.05 -0.04 1.90 1.88 1juyA1 ARG 426 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 1juyA1 ARG 426 HG2 0.01 -0.02 -0.33 -0.04 1.67 1.29 1juyA1 ARG 426 HG3 0.01 0.00 -0.06 -0.04 1.67 1.59 1juyA1 ARG 426 HD2 0.07 0.03 -0.07 -0.04 3.22 3.21 1juyA1 ARG 426 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 1juyA1 ASP 427 H -0.02 0.20 0.02 -0.55 8.40 8.05 1juyA1 ASP 427 HA -0.10 0.18 0.74 -0.75 4.63 4.70 1juyA1 ASP 427 HB2 0.00 0.04 -0.01 -0.04 2.71 2.71 1juyA1 ASP 427 HB3 0.00 0.01 0.12 -0.04 2.70 2.79 1juyA1 PRO 428 HA -0.86 0.07 0.28 -0.51 4.44 3.42 1juyA1 PRO 428 HB2 -0.76 0.06 -0.06 -0.04 2.28 1.48 1juyA1 PRO 428 HB3 -1.53 0.03 -0.03 -0.04 2.02 0.45 1juyA1 PRO 428 HG2 -0.43 -0.00 -0.02 -0.04 2.03 1.53 1juyA1 PRO 428 HG3 -0.88 0.02 -0.03 -0.04 2.03 1.10 1juyA1 PRO 428 HD2 -0.27 0.09 0.15 -0.04 3.68 3.61 1juyA1 PRO 428 HD3 -0.22 0.33 0.27 -0.04 3.65 3.99 1juyA1 PHE 429 H -0.24 -0.06 -0.52 -0.55 8.34 6.97 1juyA1 PHE 429 HA -0.40 0.43 0.38 -0.75 4.62 4.28 1juyA1 PHE 429 HB2 -0.19 -0.13 -0.02 -0.04 3.15 2.77 1juyA1 PHE 429 HB3 -0.55 0.01 -0.01 -0.04 3.06 2.47 1juyA1 PHE 429 HD2 -0.57 0.06 -0.07 -0.04 7.28 6.66 1juyA1 PHE 429 HE2 -0.13 0.36 0.02 -0.04 7.38 7.59 1juyA1 PHE 429 HZ -0.02 -0.01 -0.39 -0.04 7.32 6.86 1juyA1 ASP 430 H -0.05 0.58 -0.26 -0.55 8.40 8.12 1juyA1 ASP 430 HA 0.07 0.14 0.69 -0.75 4.63 4.77 1juyA1 ASP 430 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 1juyA1 ASP 430 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 1juyA1 ALA 431 H -0.04 0.09 -0.13 -0.55 8.40 7.77 1juyA1 ALA 431 HA 0.05 -0.02 0.19 -0.75 4.34 3.80 1juyA1 ALA 431 HB3 0.13 0.01 0.02 -0.04 1.41 1.53