============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 26 1.040 53.709 -4.515 54.040 -99.200 -91.000 TRP6 26 1.020 53.635 -2.743 55.609 -99.200 -91.000 TYR 29 0.840 52.404 -6.806 47.208 -99.200 -91.000 PHE 38 1.000 47.494 -9.189 29.237 -99.200 -91.000 HIS 47 0.900 43.765 6.171 27.678 -99.200 -91.000 PHE 58 1.000 58.437 -10.677 25.287 -99.200 -91.000 HIS 90 0.900 53.741 17.429 43.128 -99.200 -91.000 HIS 93 0.900 51.096 21.407 48.480 -99.200 -91.000 HIS 96 0.900 44.326 24.582 50.354 -99.200 -91.000 HIS 99 0.900 42.616 30.337 44.417 -99.200 -91.000 TYR 112 0.840 45.897 30.638 56.911 -99.200 -91.000 HIS 121 0.900 60.095 43.135 49.864 -99.200 -91.000 PHE 151 1.000 47.944 26.980 39.050 -99.200 -91.000 HIS 152 0.900 45.460 32.326 33.030 -99.200 -91.000 TRP 160 1.040 56.740 29.987 40.996 -99.200 -91.000 TRP6 160 1.020 55.302 31.869 40.974 -99.200 -91.000 HIS 176 0.900 65.104 19.239 21.887 -99.200 -91.000 HIS 185 0.900 47.613 25.006 27.121 -99.200 -91.000 HIS 192 0.900 42.628 17.519 22.361 -99.200 -91.000 TYR 221 0.840 61.672 27.169 42.490 -99.200 -91.000 PHE 231 1.000 51.567 28.393 56.303 -99.200 -91.000 HIS 256 0.900 48.451 10.639 56.163 -99.200 -91.000 HIS 258 0.900 50.766 15.284 50.233 -99.200 -91.000 HIS 301 0.900 56.081 25.768 62.810 -99.200 -91.000 HIS 308 0.900 58.084 9.531 57.504 -99.200 -91.000 TYR 328 0.840 45.086 18.982 49.147 -99.200 -91.000 HIS 360 0.900 34.611 17.281 54.892 -99.200 -91.000 PHE 363 1.000 41.777 24.818 58.075 -99.200 -91.000 PHE 383 1.000 44.000 11.698 77.043 -99.200 -91.000 PHE 404 1.000 70.626 20.822 57.531 -99.200 -91.000 PHE 440 1.000 69.041 8.013 48.322 -99.200 -91.000 PHE 454 1.000 63.537 5.986 49.718 -99.200 -91.000 HIS 481 0.900 65.350 2.167 58.819 -99.200 -91.000 PHE 483 1.000 70.936 5.884 56.572 -99.200 -91.000 HIS 519 0.900 63.513 16.266 55.830 -99.200 -91.000 HIS 558 0.900 50.101 10.325 44.353 -99.200 -91.000 TRP 567 1.040 59.588 17.858 38.521 -99.200 -91.000 TRP6 567 1.020 61.444 18.264 39.946 -99.200 -91.000 HIS 576 0.900 67.225 3.686 41.571 -99.200 -91.000 TYR 604 0.840 71.410 8.849 32.244 -99.200 -91.000 PHE 605 1.000 62.402 8.543 34.244 -99.200 -91.000 TRP 633 1.040 86.393 8.909 36.939 -99.200 -91.000 TRP6 633 1.020 86.036 6.583 36.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sufA1 GLN 4 HA -0.15 -0.03 0.20 -0.75 4.36 3.63 1sufA1 GLN 4 HB2 -0.10 0.02 0.00 -0.04 2.15 2.03 1sufA1 GLN 4 HB3 -0.19 -0.09 0.10 -0.04 2.02 1.80 1sufA1 GLN 4 HG2 -0.07 0.03 0.03 -0.04 2.40 2.35 1sufA1 GLN 4 HG3 -0.08 0.14 0.03 -0.04 2.39 2.43 1sufA1 GLN 4 HE21 -0.04 0.04 -0.12 -0.04 6.97 6.81 1sufA1 GLN 4 HE22 -0.04 0.05 -0.15 -0.04 7.69 7.50 1sufA1 ASN 5 H -0.06 0.31 0.10 -0.55 8.53 8.34 1sufA1 ASN 5 HA -0.06 0.34 0.54 -0.75 4.76 4.82 1sufA1 ASN 5 HB2 -0.02 0.00 0.01 -0.04 2.88 2.83 1sufA1 ASN 5 HB3 -0.02 0.02 0.10 -0.04 2.79 2.85 1sufA1 ASN 5 HD21 -0.02 0.04 0.04 -0.04 7.03 7.04 1sufA1 ASN 5 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.68 1sufA1 LEU 6 H -0.06 0.13 -0.37 -0.55 8.37 7.52 1sufA1 LEU 6 HA -0.01 0.14 0.65 -0.75 4.35 4.38 1sufA1 LEU 6 HB2 -0.03 0.00 -0.06 -0.04 1.64 1.51 1sufA1 LEU 6 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 1sufA1 LEU 6 HG -0.03 -0.07 -0.01 -0.04 1.64 1.49 1sufA1 LEU 6 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1sufA1 LEU 6 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 1sufA1 LYS 7 H -0.20 0.37 -0.32 -0.55 8.42 7.72 1sufA1 LYS 7 HA -0.12 0.17 0.68 -0.75 4.32 4.30 1sufA1 LYS 7 HB2 -0.74 0.16 0.15 -0.04 1.87 1.40 1sufA1 LYS 7 HB3 -2.25 -0.14 -0.01 -0.04 1.79 -0.65 1sufA1 LYS 7 HG2 -0.26 0.02 -0.05 -0.04 1.46 1.14 1sufA1 LYS 7 HG3 -0.23 -0.02 -0.08 -0.04 1.46 1.09 1sufA1 LYS 7 HD2 -0.35 0.06 0.02 -0.04 1.69 1.37 1sufA1 LYS 7 HD3 -0.50 -0.14 -0.01 -0.04 1.68 0.99 1sufA1 LYS 7 HE2 0.09 -0.08 -0.09 -0.04 2.99 2.87 1sufA1 LYS 7 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 1sufA1 SER 8 H -0.26 0.67 0.19 -0.55 8.46 8.51 1sufA1 SER 8 HA 0.07 -0.08 0.84 -0.75 4.49 4.56 1sufA1 SER 8 HB2 -0.15 -0.00 -0.07 -0.04 3.95 3.69 1sufA1 SER 8 HB3 -0.22 0.09 0.01 -0.04 3.93 3.76 1sufA1 THR 9 H 0.09 0.53 0.14 -0.55 8.28 8.49 1sufA1 THR 9 HA 0.04 0.22 0.77 -0.75 4.39 4.67 1sufA1 THR 9 HB 0.06 0.03 0.12 -0.04 4.32 4.48 1sufA1 THR 9 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1sufA1 ASP 10 H 0.10 -0.02 -0.21 -0.55 8.40 7.72 1sufA1 ASP 10 HA 0.02 0.21 0.65 -0.75 4.63 4.75 1sufA1 ASP 10 HB2 0.10 0.07 0.03 -0.04 2.71 2.88 1sufA1 ASP 10 HB3 0.07 -0.09 0.14 -0.04 2.70 2.77 1sufA1 ARG 11 H -0.01 0.31 0.16 -0.55 8.46 8.37 1sufA1 ARG 11 HA -0.01 0.11 0.25 -0.75 4.34 3.94 1sufA1 ARG 11 HB2 -0.01 0.01 0.10 -0.04 1.90 1.95 1sufA1 ARG 11 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1sufA1 ARG 11 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1sufA1 ARG 11 HG3 0.02 0.06 0.06 -0.04 1.67 1.78 1sufA1 ARG 11 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1sufA1 ARG 11 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1sufA1 ALA 12 H -0.02 0.09 -0.15 -0.55 8.40 7.77 1sufA1 ALA 12 HA -0.01 0.17 0.55 -0.75 4.34 4.30 1sufA1 ALA 12 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1sufA1 VAL 13 H 0.00 0.04 -0.23 -0.55 8.24 7.50 1sufA1 VAL 13 HA 0.02 0.06 0.53 -0.75 4.13 3.99 1sufA1 VAL 13 HB 0.00 0.14 0.12 -0.04 2.12 2.34 1sufA1 VAL 13 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 1sufA1 VAL 13 HG23 0.10 -0.02 0.05 -0.04 0.95 1.03 1sufA1 GLN 14 H -0.05 0.53 -0.15 -0.55 8.47 8.26 1sufA1 GLN 14 HA -0.14 -0.01 0.37 -0.75 4.36 3.83 1sufA1 GLN 14 HB2 -0.04 0.11 0.08 -0.04 2.15 2.26 1sufA1 GLN 14 HB3 -0.06 0.01 -0.05 -0.04 2.02 1.88 1sufA1 GLN 14 HG2 -0.11 -0.03 -0.27 -0.04 2.40 1.95 1sufA1 GLN 14 HG3 -0.07 0.07 -0.15 -0.04 2.39 2.20 1sufA1 GLN 14 HE21 0.00 0.00 -0.11 -0.04 6.97 6.83 1sufA1 GLN 14 HE22 -0.01 0.31 -0.08 -0.04 7.69 7.86 1sufA1 GLN 15 H -0.03 0.43 -0.26 -0.55 8.47 8.07 1sufA1 GLN 15 HA -0.02 0.04 0.40 -0.75 4.36 4.03 1sufA1 GLN 15 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 1sufA1 GLN 15 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 1sufA1 GLN 15 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.24 1sufA1 GLN 15 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1sufA1 GLN 15 HE21 -0.00 -0.01 -0.11 -0.04 6.97 6.80 1sufA1 GLN 15 HE22 -0.00 0.05 -0.11 -0.04 7.69 7.58 1sufA1 MET 16 H -0.01 0.40 -0.16 -0.55 8.47 8.15 1sufA1 MET 16 HA 0.01 0.13 0.53 -0.75 4.52 4.44 1sufA1 MET 16 HB2 0.02 -0.04 0.18 -0.04 2.15 2.26 1sufA1 MET 16 HB3 0.03 -0.08 0.08 -0.04 2.03 2.02 1sufA1 MET 16 HG2 0.01 0.07 0.07 -0.04 2.63 2.74 1sufA1 MET 16 HG3 0.02 -0.01 0.03 -0.04 2.56 2.56 1sufA1 MET 16 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.87 1sufA1 LEU 17 H -0.05 0.58 -0.13 -0.55 8.37 8.22 1sufA1 LEU 17 HA 0.00 -0.05 0.49 -0.75 4.35 4.04 1sufA1 LEU 17 HB2 -0.14 0.18 0.20 -0.04 1.64 1.85 1sufA1 LEU 17 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.49 1sufA1 LEU 17 HG -0.15 0.07 0.02 -0.04 1.64 1.55 1sufA1 LEU 17 HD13 -0.74 -0.03 -0.07 -0.04 0.93 0.06 1sufA1 LEU 17 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.83 1sufA1 ASP 18 H -0.03 0.47 -0.19 -0.55 8.40 8.09 1sufA1 ASP 18 HA -0.02 0.00 0.53 -0.75 4.63 4.39 1sufA1 ASP 18 HB2 -0.02 0.22 0.21 -0.04 2.71 3.08 1sufA1 ASP 18 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 1sufA1 LYS 19 H -0.00 0.39 -0.13 -0.55 8.42 8.13 1sufA1 LYS 19 HA 0.00 0.05 0.48 -0.75 4.32 4.09 1sufA1 LYS 19 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1sufA1 LYS 19 HB3 0.01 0.04 0.17 -0.04 1.79 1.96 1sufA1 LYS 19 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.27 1sufA1 LYS 19 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1sufA1 LYS 19 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.57 1sufA1 LYS 19 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 1sufA1 LYS 19 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.84 1sufA1 LYS 19 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1sufA1 ALA 20 H 0.02 0.63 -0.04 -0.55 8.40 8.47 1sufA1 ALA 20 HA 0.03 0.05 0.42 -0.75 4.34 4.09 1sufA1 ALA 20 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 1sufA1 LYS 21 H 0.01 0.56 -0.22 -0.55 8.42 8.22 1sufA1 LYS 21 HA 0.02 -0.03 0.42 -0.75 4.32 3.98 1sufA1 LYS 21 HB2 0.01 -0.01 0.15 -0.04 1.87 1.97 1sufA1 LYS 21 HB3 0.00 0.13 0.18 -0.04 1.79 2.06 1sufA1 LYS 21 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 1sufA1 LYS 21 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1sufA1 LYS 21 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 1sufA1 LYS 21 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1sufA1 LYS 21 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1sufA1 LYS 21 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1sufA1 ARG 22 H 0.01 0.56 -0.04 -0.55 8.46 8.43 1sufA1 ARG 22 HA 0.01 0.04 0.44 -0.75 4.34 4.07 1sufA1 ARG 22 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1sufA1 ARG 22 HB3 0.00 -0.05 0.11 -0.04 1.80 1.82 1sufA1 ARG 22 HG2 0.00 0.13 0.19 -0.04 1.67 1.95 1sufA1 ARG 22 HG3 0.00 0.04 -0.09 -0.04 1.67 1.59 1sufA1 ARG 22 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1sufA1 ARG 22 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1sufA1 GLU 23 H 0.01 0.41 -0.33 -0.55 8.60 8.15 1sufA1 GLU 23 HA 0.01 0.13 0.75 -0.75 4.29 4.43 1sufA1 GLU 23 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1sufA1 GLU 23 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1sufA1 GLU 23 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1sufA1 GLU 23 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1sufA1 GLY 24 H 0.02 0.37 -0.33 -0.55 8.43 7.94 1sufA1 GLY 24 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1sufA1 GLY 24 HA3 0.02 0.02 0.39 -0.51 4.01 3.92 1sufA1 ILE 25 H 0.03 0.45 -0.08 -0.55 8.25 8.10 1sufA1 ILE 25 HA 0.03 0.09 0.74 -0.75 4.18 4.29 1sufA1 ILE 25 HB 0.04 -0.08 0.10 -0.04 1.89 1.90 1sufA1 ILE 25 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 1sufA1 ILE 25 HG13 0.02 0.11 -0.27 -0.04 1.21 1.03 1sufA1 ILE 25 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1sufA1 ILE 25 HD13 0.02 0.00 -0.08 -0.04 0.88 0.79 1sufA1 GLN 26 H 0.04 0.19 0.10 -0.55 8.47 8.26 1sufA1 GLN 26 HA 0.06 0.03 0.41 -0.75 4.36 4.10 1sufA1 GLN 26 HB2 0.04 0.12 0.06 -0.04 2.15 2.33 1sufA1 GLN 26 HB3 0.04 -0.03 0.07 -0.04 2.02 2.05 1sufA1 GLN 26 HG2 0.06 -0.02 -0.18 -0.04 2.40 2.22 1sufA1 GLN 26 HG3 0.05 0.00 -0.04 -0.04 2.39 2.37 1sufA1 GLN 26 HE21 0.03 0.03 -0.07 -0.04 6.97 6.92 1sufA1 GLN 26 HE22 0.04 0.02 -0.12 -0.04 7.69 7.59 1sufA1 THR 27 H 0.11 0.09 0.19 -0.55 8.28 8.13 1sufA1 THR 27 HA 0.10 0.26 0.83 -0.75 4.39 4.82 1sufA1 THR 27 HB 0.30 -0.08 0.14 -0.04 4.32 4.64 1sufA1 THR 27 HG23 0.16 0.10 -0.07 -0.04 1.22 1.36 1sufA1 VAL 28 H 0.01 0.18 0.16 -0.55 8.24 8.04 1sufA1 VAL 28 HA -0.06 0.10 0.51 -0.75 4.13 3.93 1sufA1 VAL 28 HB -0.19 -0.01 0.20 -0.04 2.12 2.08 1sufA1 VAL 28 HG13 -0.89 0.06 0.11 -0.04 0.97 0.21 1sufA1 VAL 28 HG23 -0.29 0.00 0.04 -0.04 0.95 0.66 1sufA1 TRP 29 H 0.31 0.10 -0.16 -0.55 7.97 7.67 1sufA1 TRP 29 HA 0.15 0.11 0.43 -0.75 4.62 4.57 1sufA1 TRP 29 HB2 0.06 -0.02 0.05 -0.04 3.23 3.28 1sufA1 TRP 29 HB3 0.09 0.11 -0.01 -0.04 3.23 3.38 1sufA1 TRP 29 HD1 0.13 0.12 0.05 -0.04 7.22 7.48 1sufA1 TRP 29 HE1 0.04 0.25 0.09 -0.04 10.20 10.54 1sufA1 TRP 29 HE3 0.04 -0.04 0.04 -0.04 7.59 7.58 1sufA1 TRP 29 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 1sufA1 TRP 29 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.11 1sufA1 TRP 29 HH2 0.04 -0.12 -0.11 -0.04 7.19 6.95 1sufA1 ASP 30 H 0.24 0.03 -0.25 -0.55 8.40 7.87 1sufA1 ASP 30 HA 0.13 0.13 0.53 -0.75 4.63 4.66 1sufA1 ASP 30 HB2 0.10 0.03 0.13 -0.04 2.71 2.92 1sufA1 ASP 30 HB3 0.07 0.10 0.03 -0.04 2.70 2.86 1sufA1 ARG 31 H 0.09 0.43 -0.10 -0.55 8.46 8.32 1sufA1 ARG 31 HA 0.05 0.10 0.43 -0.75 4.34 4.17 1sufA1 ARG 31 HB2 0.03 -0.02 0.11 -0.04 1.90 1.98 1sufA1 ARG 31 HB3 0.03 -0.00 0.01 -0.04 1.80 1.80 1sufA1 ARG 31 HG2 0.04 0.05 -0.07 -0.04 1.67 1.65 1sufA1 ARG 31 HG3 0.04 0.12 -0.11 -0.04 1.67 1.68 1sufA1 ARG 31 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1sufA1 ARG 31 HD3 0.02 0.04 -0.12 -0.04 3.22 3.12 1sufA1 TYR 32 H 0.17 0.44 -0.19 -0.55 8.29 8.15 1sufA1 TYR 32 HA -0.01 0.01 0.48 -0.75 4.56 4.29 1sufA1 TYR 32 HB2 -0.06 -0.09 0.09 -0.04 3.06 2.96 1sufA1 TYR 32 HB3 0.04 0.12 0.17 -0.04 2.98 3.27 1sufA1 TYR 32 HD2 0.07 0.00 -0.02 -0.04 7.15 7.16 1sufA1 TYR 32 HE2 0.05 0.04 -0.05 -0.04 6.85 6.85 1sufA1 GLU 33 H 0.08 0.51 -0.09 -0.55 8.60 8.55 1sufA1 GLU 33 HA -0.26 -0.00 0.42 -0.75 4.29 3.69 1sufA1 GLU 33 HB2 0.02 0.01 0.16 -0.04 2.09 2.23 1sufA1 GLU 33 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 1sufA1 GLU 33 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1sufA1 GLU 33 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.22 1sufA1 ALA 34 H 0.01 0.41 -0.32 -0.55 8.40 7.95 1sufA1 ALA 34 HA -0.01 0.07 0.39 -0.75 4.34 4.04 1sufA1 ALA 34 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1sufA1 MET 35 H -0.02 0.35 -0.52 -0.55 8.47 7.74 1sufA1 MET 35 HA 0.01 0.08 0.56 -0.75 4.52 4.41 1sufA1 MET 35 HB2 0.06 0.08 0.09 -0.04 2.15 2.34 1sufA1 MET 35 HB3 0.08 0.03 0.03 -0.04 2.03 2.12 1sufA1 MET 35 HG2 0.07 -0.12 -0.00 -0.04 2.63 2.54 1sufA1 MET 35 HG3 0.05 -0.05 0.02 -0.04 2.56 2.54 1sufA1 MET 35 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1sufA1 LYS 36 H -0.10 0.37 -0.23 -0.55 8.42 7.91 1sufA1 LYS 36 HA -0.05 -0.19 0.47 -0.75 4.32 3.80 1sufA1 LYS 36 HB2 -0.12 0.19 0.12 -0.04 1.87 2.03 1sufA1 LYS 36 HB3 -0.09 -0.06 0.01 -0.04 1.79 1.62 1sufA1 LYS 36 HG2 -0.23 -0.13 0.01 -0.04 1.46 1.06 1sufA1 LYS 36 HG3 -0.43 0.20 0.04 -0.04 1.46 1.22 1sufA1 LYS 36 HD2 -0.21 0.05 0.04 -0.04 1.69 1.53 1sufA1 LYS 36 HD3 -0.16 -0.04 0.01 -0.04 1.68 1.45 1sufA1 LYS 36 HE2 -0.59 -0.05 -0.04 -0.04 2.99 2.27 1sufA1 LYS 36 HE3 -1.08 -0.02 -0.16 -0.04 2.99 1.69 1sufA1 PRO 37 HA -0.02 -0.06 0.43 -0.51 4.44 4.28 1sufA1 PRO 37 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1sufA1 PRO 37 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1sufA1 PRO 37 HG2 -0.00 0.00 0.09 -0.04 2.03 2.09 1sufA1 PRO 37 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1sufA1 PRO 37 HD2 -0.01 0.14 0.37 -0.04 3.68 4.13 1sufA1 PRO 37 HD3 -0.02 0.06 0.15 -0.04 3.65 3.80 1sufA1 GLN 38 H 0.01 0.03 0.12 -0.55 8.47 8.09 1sufA1 GLN 38 HA 0.03 0.23 0.54 -0.75 4.36 4.40 1sufA1 GLN 38 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 1sufA1 GLN 38 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 1sufA1 GLN 38 HG2 0.07 0.12 -0.04 -0.04 2.40 2.50 1sufA1 GLN 38 HG3 0.07 -0.01 -0.11 -0.04 2.39 2.30 1sufA1 GLN 38 HE21 0.07 -0.07 -0.02 -0.04 6.97 6.90 1sufA1 GLN 38 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 1sufA1 CYS 39 H 0.03 0.11 0.16 -0.55 8.50 8.26 1sufA1 CYS 39 HA 0.04 0.12 0.38 -0.75 4.58 4.37 1sufA1 CYS 39 HB2 0.07 0.16 0.15 -0.04 2.97 3.31 1sufA1 CYS 39 HB3 0.06 -0.06 0.18 -0.04 2.97 3.11 1sufA1 GLY 40 H -0.09 0.22 0.21 -0.55 8.43 8.23 1sufA1 GLY 40 HA2 -0.08 0.10 0.39 -0.51 4.01 3.92 1sufA1 GLY 40 HA3 -0.20 0.12 0.33 -0.51 4.01 3.75 1sufA1 PHE 41 H -0.03 0.08 -0.15 -0.55 8.34 7.69 1sufA1 PHE 41 HA -0.03 0.18 0.58 -0.75 4.62 4.60 1sufA1 PHE 41 HB2 -0.02 -0.07 -0.01 -0.04 3.15 3.02 1sufA1 PHE 41 HB3 -0.03 0.22 -0.13 -0.04 3.06 3.09 1sufA1 PHE 41 HD2 -0.02 0.07 0.03 -0.04 7.28 7.32 1sufA1 PHE 41 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.19 1sufA1 PHE 41 HZ -0.01 0.05 -0.05 -0.04 7.32 7.28 1sufA1 GLY 42 H 0.13 0.10 -0.20 -0.55 8.43 7.91 1sufA1 GLY 42 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 1sufA1 GLY 42 HA3 0.04 0.06 0.23 -0.51 4.01 3.84 1sufA1 GLU 43 H 0.00 0.41 -0.26 -0.55 8.60 8.20 1sufA1 GLU 43 HA -0.01 0.03 0.27 -0.75 4.29 3.83 1sufA1 GLU 43 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1sufA1 GLU 43 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.81 1sufA1 GLU 43 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.21 1sufA1 GLU 43 HG3 0.00 0.14 -0.10 -0.04 2.34 2.34 1sufA1 THR 44 H -0.02 0.33 -0.43 -0.55 8.28 7.60 1sufA1 THR 44 HA -0.04 0.06 0.62 -0.75 4.39 4.29 1sufA1 THR 44 HB -0.06 -0.11 0.07 -0.04 4.32 4.17 1sufA1 THR 44 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1sufA1 GLY 45 H -0.00 0.36 -0.39 -0.55 8.43 7.86 1sufA1 GLY 45 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 1sufA1 GLY 45 HA3 -0.02 0.29 0.62 -0.51 4.01 4.38 1sufA1 LEU 46 H 0.03 0.26 -0.20 -0.55 8.37 7.91 1sufA1 LEU 46 HA 0.00 0.09 0.43 -0.75 4.35 4.12 1sufA1 LEU 46 HB2 0.11 -0.00 0.20 -0.04 1.64 1.91 1sufA1 LEU 46 HB3 0.09 -0.03 0.20 -0.04 1.64 1.86 1sufA1 LEU 46 HG -0.03 -0.05 -0.20 -0.04 1.64 1.32 1sufA1 LEU 46 HD13 -0.07 0.06 -0.07 -0.04 0.93 0.80 1sufA1 LEU 46 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1sufA1 CYS 47 H -0.01 0.58 -0.35 -0.55 8.50 8.17 1sufA1 CYS 47 HA -0.05 0.29 0.88 -0.75 4.58 4.95 1sufA1 CYS 47 HB2 0.05 -0.08 -0.35 -0.04 2.97 2.55 1sufA1 CYS 47 HB3 0.02 -0.03 -0.20 -0.04 2.97 2.72 1sufA1 CYS 48 H -0.07 0.74 0.29 -0.55 8.50 8.92 1sufA1 CYS 48 HA -0.13 0.18 0.86 -0.75 4.58 4.73 1sufA1 CYS 48 HB2 -0.17 0.11 -0.12 -0.04 2.97 2.75 1sufA1 CYS 48 HB3 -0.10 -0.07 0.06 -0.04 2.97 2.81 1sufA1 ARG 49 H 0.08 0.24 0.11 -0.55 8.46 8.33 1sufA1 ARG 49 HA 0.02 0.12 0.83 -0.75 4.34 4.56 1sufA1 ARG 49 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 1sufA1 ARG 49 HB3 0.03 0.07 0.18 -0.04 1.80 2.05 1sufA1 ARG 49 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 1sufA1 ARG 49 HG3 0.00 -0.10 -0.41 -0.04 1.67 1.12 1sufA1 ARG 49 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1sufA1 ARG 49 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1sufA1 HIS 50 H 0.08 0.05 -0.04 -0.55 8.41 7.96 1sufA1 HIS 50 HA -0.01 0.20 0.52 -0.75 4.63 4.59 1sufA1 HIS 50 HB2 -0.01 -0.06 0.07 -0.04 3.26 3.22 1sufA1 HIS 50 HB3 -0.00 0.03 0.20 -0.04 3.20 3.38 1sufA1 HIS 50 HD2 -0.01 -0.21 -0.17 -0.04 6.97 6.54 1sufA1 HIS 50 HE1 -0.00 0.03 -0.10 -0.04 7.75 7.64 1sufA1 CYS 51 H 0.05 0.09 -0.20 -0.55 8.50 7.89 1sufA1 CYS 51 HA 0.03 0.25 0.33 -0.75 4.58 4.43 1sufA1 CYS 51 HB2 0.02 0.02 0.21 -0.04 2.97 3.17 1sufA1 CYS 51 HB3 0.04 0.10 -0.01 -0.04 2.97 3.06 1sufA1 LEU 52 H 0.01 0.20 0.12 -0.55 8.37 8.15 1sufA1 LEU 52 HA 0.00 0.20 0.43 -0.75 4.35 4.22 1sufA1 LEU 52 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1sufA1 LEU 52 HB3 -0.00 0.07 0.16 -0.04 1.64 1.83 1sufA1 LEU 52 HG 0.00 -0.07 0.02 -0.04 1.64 1.54 1sufA1 LEU 52 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1sufA1 LEU 52 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1sufA1 GLN 53 H 0.00 -0.07 -0.35 -0.55 8.47 7.50 1sufA1 GLN 53 HA -0.01 0.24 0.85 -0.75 4.36 4.69 1sufA1 GLN 53 HB2 -0.01 -0.12 -0.03 -0.04 2.15 1.95 1sufA1 GLN 53 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 1sufA1 GLN 53 HG2 -0.01 0.09 0.00 -0.04 2.40 2.45 1sufA1 GLN 53 HG3 -0.00 -0.09 -0.05 -0.04 2.39 2.21 1sufA1 GLN 53 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 1sufA1 GLN 53 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1sufA1 GLY 54 H -0.00 0.18 -0.23 -0.55 8.43 7.83 1sufA1 GLY 54 HA2 -0.03 0.10 0.22 -0.51 4.01 3.79 1sufA1 GLY 54 HA3 -0.02 -0.07 0.33 -0.51 4.01 3.74 1sufA1 PRO 55 HA -0.03 0.06 0.54 -0.51 4.44 4.50 1sufA1 PRO 55 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 1sufA1 PRO 55 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.04 1sufA1 PRO 55 HG2 -0.06 0.02 0.12 -0.04 2.03 2.07 1sufA1 PRO 55 HG3 -0.03 0.02 0.09 -0.04 2.03 2.06 1sufA1 PRO 55 HD2 -0.03 0.15 0.24 -0.04 3.68 4.01 1sufA1 PRO 55 HD3 -0.02 0.07 0.26 -0.04 3.65 3.92 1sufA1 CYS 56 H -0.06 0.59 0.41 -0.55 8.50 8.89 1sufA1 CYS 56 HA -0.09 0.25 0.93 -0.75 4.58 4.92 1sufA1 CYS 56 HB2 -0.06 -0.04 0.16 -0.04 2.97 2.99 1sufA1 CYS 56 HB3 -0.07 0.06 0.05 -0.04 2.97 2.97 1sufA1 ARG 57 H -0.14 0.32 0.19 -0.55 8.46 8.28 1sufA1 ARG 57 HA -0.12 0.24 0.69 -0.75 4.34 4.39 1sufA1 ARG 57 HB2 -0.74 0.08 0.11 -0.04 1.90 1.31 1sufA1 ARG 57 HB3 -0.43 -0.04 -0.19 -0.04 1.80 1.10 1sufA1 ARG 57 HG2 -0.32 -0.06 -0.03 -0.04 1.67 1.22 1sufA1 ARG 57 HG3 -0.60 0.04 -0.30 -0.04 1.67 0.77 1sufA1 ARG 57 HD2 -1.56 -0.05 -0.07 -0.04 3.22 1.50 1sufA1 ARG 57 HD3 -0.47 0.01 -0.10 -0.04 3.22 2.62 1sufA1 ILE 58 H 0.06 0.52 0.14 -0.55 8.25 8.41 1sufA1 ILE 58 HA 0.01 0.20 0.63 -0.75 4.18 4.26 1sufA1 ILE 58 HB 0.01 -0.09 -0.08 -0.04 1.89 1.70 1sufA1 ILE 58 HG12 -0.02 -0.02 -0.63 -0.04 1.49 0.78 1sufA1 ILE 58 HG13 -0.03 -0.12 -0.81 -0.04 1.21 0.20 1sufA1 ILE 58 HG23 -0.02 0.04 -0.18 -0.04 0.93 0.73 1sufA1 ILE 58 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.57 1sufA1 ASN 59 H 0.09 0.57 0.13 -0.55 8.53 8.78 1sufA1 ASN 59 HA 0.25 0.00 0.59 -0.75 4.76 4.85 1sufA1 ASN 59 HB2 0.06 0.17 -0.05 -0.04 2.88 3.02 1sufA1 ASN 59 HB3 0.07 0.10 -0.11 -0.04 2.79 2.81 1sufA1 ASN 59 HD21 0.09 -0.02 -0.18 -0.04 7.03 6.88 1sufA1 ASN 59 HD22 0.07 0.39 -0.40 -0.04 7.74 7.76 1sufA1 PRO 60 HA -0.33 0.07 0.51 -0.51 4.44 4.18 1sufA1 PRO 60 HB2 -0.20 -0.01 0.08 -0.04 2.28 2.10 1sufA1 PRO 60 HB3 -0.34 0.01 0.09 -0.04 2.02 1.75 1sufA1 PRO 60 HG2 -0.19 -0.01 0.06 -0.04 2.03 1.86 1sufA1 PRO 60 HG3 -0.16 0.01 0.11 -0.04 2.03 1.95 1sufA1 PRO 60 HD2 -0.17 0.06 0.22 -0.04 3.68 3.74 1sufA1 PRO 60 HD3 -0.14 0.20 0.29 -0.04 3.65 3.95 1sufA1 PHE 61 H -0.01 0.18 -0.11 -0.55 8.34 7.85 1sufA1 PHE 61 HA 0.00 0.20 0.76 -0.75 4.62 4.83 1sufA1 PHE 61 HB2 -0.01 -0.04 -0.04 -0.04 3.15 3.02 1sufA1 PHE 61 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.03 1sufA1 PHE 61 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.19 1sufA1 PHE 61 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 1sufA1 PHE 61 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1sufA1 GLY 62 H 0.17 0.19 0.13 -0.55 8.43 8.37 1sufA1 GLY 62 HA2 0.08 -0.00 0.26 -0.51 4.01 3.84 1sufA1 GLY 62 HA3 0.08 0.10 0.75 -0.51 4.01 4.43 1sufA1 ASP 63 H 0.05 0.12 0.11 -0.55 8.40 8.14 1sufA1 ASP 63 HA 0.03 0.15 0.68 -0.75 4.63 4.74 1sufA1 ASP 63 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1sufA1 ASP 63 HB3 0.02 -0.14 0.20 -0.04 2.70 2.74 1sufA1 GLU 64 H 0.02 0.06 0.11 -0.55 8.60 8.25 1sufA1 GLU 64 HA 0.01 -0.03 0.21 -0.75 4.29 3.73 1sufA1 GLU 64 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1sufA1 GLU 64 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1sufA1 GLU 64 HG2 0.00 -0.07 0.07 -0.04 2.34 2.31 1sufA1 GLU 64 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1sufA1 PRO 65 HA -0.01 -0.05 0.45 -0.51 4.44 4.33 1sufA1 PRO 65 HB2 -0.03 0.17 0.06 -0.04 2.28 2.43 1sufA1 PRO 65 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 1sufA1 PRO 65 HG2 -0.03 -0.10 -0.02 -0.04 2.03 1.84 1sufA1 PRO 65 HG3 -0.09 0.01 0.05 -0.04 2.03 1.97 1sufA1 PRO 65 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 1sufA1 PRO 65 HD3 -0.01 0.08 0.23 -0.04 3.65 3.91 1sufA1 LYS 66 H -0.01 0.09 0.21 -0.55 8.42 8.16 1sufA1 LYS 66 HA -0.00 0.27 0.83 -0.75 4.32 4.67 1sufA1 LYS 66 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1sufA1 LYS 66 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 1sufA1 LYS 66 HG2 0.01 0.19 -0.21 -0.04 1.46 1.40 1sufA1 LYS 66 HG3 0.01 -0.16 -0.34 -0.04 1.46 0.93 1sufA1 LYS 66 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1sufA1 LYS 66 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1sufA1 LYS 66 HE2 0.02 0.21 -0.02 -0.04 2.99 3.16 1sufA1 LYS 66 HE3 0.02 -0.16 -0.10 -0.04 2.99 2.70 1sufA1 VAL 67 H -0.02 0.20 0.14 -0.55 8.24 8.02 1sufA1 VAL 67 HA -0.02 0.08 0.63 -0.75 4.13 4.06 1sufA1 VAL 67 HB -0.01 0.05 -0.29 -0.04 2.12 1.82 1sufA1 VAL 67 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1sufA1 VAL 67 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.68 1sufA1 GLY 68 H -0.03 0.70 0.10 -0.55 8.43 8.66 1sufA1 GLY 68 HA2 -0.04 0.12 0.51 -0.51 4.01 4.09 1sufA1 GLY 68 HA3 -0.04 -0.06 0.30 -0.51 4.01 3.70 1sufA1 ILE 69 H -0.03 0.13 0.14 -0.55 8.25 7.94 1sufA1 ILE 69 HA -0.02 0.16 0.28 -0.75 4.18 3.85 1sufA1 ILE 69 HB -0.02 -0.09 0.08 -0.04 1.89 1.82 1sufA1 ILE 69 HG12 -0.02 0.04 0.06 -0.04 1.49 1.53 1sufA1 ILE 69 HG13 -0.03 -0.08 0.10 -0.04 1.21 1.16 1sufA1 ILE 69 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.82 1sufA1 ILE 69 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.83 1sufA1 CYS 70 H -0.02 -0.03 -0.19 -0.55 8.50 7.71 1sufA1 CYS 70 HA -0.01 0.20 0.45 -0.75 4.58 4.48 1sufA1 CYS 70 HB2 -0.00 0.09 0.08 -0.04 2.97 3.10 1sufA1 CYS 70 HB3 -0.00 -0.01 0.03 -0.04 2.97 2.94 1sufA1 GLY 71 H -0.02 0.43 -0.65 -0.55 8.43 7.65 1sufA1 GLY 71 HA2 -0.01 0.08 0.18 -0.51 4.01 3.75 1sufA1 GLY 71 HA3 -0.01 0.18 0.67 -0.51 4.01 4.33 1sufA1 ALA 72 H -0.02 -0.07 -0.19 -0.55 8.40 7.57 1sufA1 ALA 72 HA -0.02 0.08 0.44 -0.75 4.34 4.08 1sufA1 ALA 72 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.33 1sufA1 THR 73 H -0.02 0.10 0.22 -0.55 8.28 8.03 1sufA1 THR 73 HA -0.02 0.25 0.63 -0.75 4.39 4.49 1sufA1 THR 73 HB -0.02 0.00 0.22 -0.04 4.32 4.48 1sufA1 THR 73 HG23 -0.01 0.08 0.11 -0.04 1.22 1.35 1sufA1 ALA 74 H -0.03 0.31 0.19 -0.55 8.40 8.33 1sufA1 ALA 74 HA -0.03 0.09 0.39 -0.75 4.34 4.03 1sufA1 ALA 74 HB3 -0.04 0.07 0.09 -0.04 1.41 1.49 1sufA1 GLU 75 H -0.02 0.10 -0.14 -0.55 8.60 7.99 1sufA1 GLU 75 HA -0.02 0.12 0.41 -0.75 4.29 4.04 1sufA1 GLU 75 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1sufA1 GLU 75 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1sufA1 GLU 75 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.28 1sufA1 GLU 75 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.16 1sufA1 VAL 76 H -0.02 0.03 -0.26 -0.55 8.24 7.44 1sufA1 VAL 76 HA -0.02 0.03 0.42 -0.75 4.13 3.81 1sufA1 VAL 76 HB -0.03 -0.05 0.11 -0.04 2.12 2.12 1sufA1 VAL 76 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.84 1sufA1 VAL 76 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.77 1sufA1 ILE 77 H -0.04 0.63 -0.15 -0.55 8.25 8.14 1sufA1 ILE 77 HA -0.10 -0.01 0.33 -0.75 4.18 3.64 1sufA1 ILE 77 HB -0.05 0.07 0.03 -0.04 1.89 1.90 1sufA1 ILE 77 HG12 -0.11 -0.07 -0.10 -0.04 1.49 1.17 1sufA1 ILE 77 HG13 -0.06 -0.02 -0.17 -0.04 1.21 0.92 1sufA1 ILE 77 HG23 -0.08 0.04 -0.23 -0.04 0.93 0.62 1sufA1 ILE 77 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.47 1sufA1 VAL 78 H -0.04 0.59 -0.15 -0.55 8.24 8.09 1sufA1 VAL 78 HA -0.03 0.16 0.48 -0.75 4.13 3.98 1sufA1 VAL 78 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1sufA1 VAL 78 HG13 -0.03 0.04 -0.00 -0.04 0.97 0.94 1sufA1 VAL 78 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.77 1sufA1 ALA 79 H -0.02 0.47 -0.17 -0.55 8.40 8.13 1sufA1 ALA 79 HA -0.00 0.01 0.44 -0.75 4.34 4.03 1sufA1 ALA 79 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1sufA1 ARG 80 H -0.02 0.62 -0.10 -0.55 8.46 8.41 1sufA1 ARG 80 HA 0.04 0.02 0.47 -0.75 4.34 4.11 1sufA1 ARG 80 HB2 -0.06 0.05 0.17 -0.04 1.90 2.02 1sufA1 ARG 80 HB3 0.12 0.02 0.08 -0.04 1.80 1.98 1sufA1 ARG 80 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 1sufA1 ARG 80 HG3 -0.01 0.14 0.05 -0.04 1.67 1.80 1sufA1 ARG 80 HD2 0.08 0.25 0.09 -0.04 3.22 3.60 1sufA1 ARG 80 HD3 0.01 0.11 0.01 -0.04 3.22 3.31 1sufA1 GLY 81 H -0.01 0.65 -0.01 -0.55 8.43 8.51 1sufA1 GLY 81 HA2 0.10 -0.02 0.49 -0.51 4.01 4.07 1sufA1 GLY 81 HA3 0.02 0.12 0.37 -0.51 4.01 4.01 1sufA1 LEU 82 H -0.00 0.61 -0.10 -0.55 8.37 8.34 1sufA1 LEU 82 HA -0.01 -0.05 0.49 -0.75 4.35 4.02 1sufA1 LEU 82 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 1sufA1 LEU 82 HB3 -0.00 0.12 0.15 -0.04 1.64 1.86 1sufA1 LEU 82 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1sufA1 LEU 82 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 1sufA1 LEU 82 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 1sufA1 ASP 83 H 0.02 0.66 -0.13 -0.55 8.40 8.40 1sufA1 ASP 83 HA 0.03 -0.03 0.44 -0.75 4.63 4.31 1sufA1 ASP 83 HB2 0.03 0.16 0.19 -0.04 2.71 3.05 1sufA1 ASP 83 HB3 0.03 -0.06 -0.03 -0.04 2.70 2.60 1sufA1 ARG 84 H 0.05 0.60 -0.17 -0.55 8.46 8.39 1sufA1 ARG 84 HA 0.01 0.00 0.46 -0.75 4.34 4.06 1sufA1 ARG 84 HB2 0.04 0.13 0.17 -0.04 1.90 2.21 1sufA1 ARG 84 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 1sufA1 ARG 84 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1sufA1 ARG 84 HG3 0.07 0.22 0.06 -0.04 1.67 1.97 1sufA1 ARG 84 HD2 -0.14 -0.02 -0.02 -0.04 3.22 3.00 1sufA1 ARG 84 HD3 -0.14 -0.07 -0.00 -0.04 3.22 2.97 1sufA1 SER 85 H 0.01 0.55 -0.20 -0.55 8.46 8.27 1sufA1 SER 85 HA -0.01 -0.06 0.44 -0.75 4.49 4.11 1sufA1 SER 85 HB2 -0.00 0.22 0.19 -0.04 3.95 4.32 1sufA1 SER 85 HB3 -0.02 -0.17 0.06 -0.04 3.93 3.76 1sufA1 ILE 86 H 0.03 0.64 -0.12 -0.55 8.25 8.25 1sufA1 ILE 86 HA 0.06 -0.09 0.43 -0.75 4.18 3.84 1sufA1 ILE 86 HB 0.05 0.18 0.18 -0.04 1.89 2.26 1sufA1 ILE 86 HG12 0.08 -0.07 -0.12 -0.04 1.49 1.34 1sufA1 ILE 86 HG13 0.04 0.09 -0.00 -0.04 1.21 1.30 1sufA1 ILE 86 HG23 0.10 0.02 -0.14 -0.04 0.93 0.87 1sufA1 ILE 86 HD13 0.07 0.02 -0.10 -0.04 0.88 0.83 1sufA1 ALA 87 H 0.03 0.66 -0.10 -0.55 8.40 8.44 1sufA1 ALA 87 HA 0.05 -0.01 0.41 -0.75 4.34 4.04 1sufA1 ALA 87 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 1sufA1 ALA 88 H 0.02 0.64 -0.15 -0.55 8.40 8.35 1sufA1 ALA 88 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1sufA1 ALA 88 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1sufA1 GLY 89 H 0.04 0.69 -0.17 -0.55 8.43 8.44 1sufA1 GLY 89 HA2 0.02 -0.18 0.40 -0.51 4.01 3.73 1sufA1 GLY 89 HA3 0.07 0.13 0.13 -0.51 4.01 3.83 1sufA1 ALA 90 H 0.09 0.77 -0.05 -0.55 8.40 8.66 1sufA1 ALA 90 HA 0.18 -0.07 0.45 -0.75 4.34 4.15 1sufA1 ALA 90 HB3 0.10 0.06 0.05 -0.04 1.41 1.58 1sufA1 ALA 91 H 0.04 0.56 -0.28 -0.55 8.40 8.18 1sufA1 ALA 91 HA 0.06 0.03 0.43 -0.75 4.34 4.11 1sufA1 ALA 91 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 1sufA1 GLY 92 H -0.04 0.45 -0.13 -0.55 8.43 8.16 1sufA1 GLY 92 HA2 -0.10 0.04 0.56 -0.51 4.01 4.00 1sufA1 GLY 92 HA3 -0.15 -0.05 0.36 -0.51 4.01 3.66 1sufA1 HIS 93 H -0.11 0.58 0.04 -0.55 8.41 8.37 1sufA1 HIS 93 HA 0.01 -0.06 0.49 -0.75 4.63 4.32 1sufA1 HIS 93 HB2 0.07 0.16 0.17 -0.04 3.26 3.61 1sufA1 HIS 93 HB3 0.02 -0.01 -0.07 -0.04 3.20 3.09 1sufA1 HIS 93 HD2 -0.06 -0.06 -0.02 -0.04 6.97 6.79 1sufA1 HIS 93 HE1 0.10 0.06 -0.03 -0.04 7.75 7.84 1sufA1 SER 94 H 0.14 0.63 -0.22 -0.55 8.46 8.47 1sufA1 SER 94 HA 0.22 0.07 0.63 -0.75 4.49 4.65 1sufA1 SER 94 HB2 0.64 -0.03 0.09 -0.04 3.95 4.61 1sufA1 SER 94 HB3 0.11 0.03 0.06 -0.04 3.93 4.10 1sufA1 GLY 95 H 0.06 0.57 -0.12 -0.55 8.43 8.40 1sufA1 GLY 95 HA2 -0.02 0.04 0.54 -0.51 4.01 4.07 1sufA1 GLY 95 HA3 -0.08 0.06 0.34 -0.51 4.01 3.82 1sufA1 HIS 96 H 0.18 0.52 -0.20 -0.55 8.41 8.36 1sufA1 HIS 96 HA 0.32 -0.06 0.49 -0.75 4.63 4.62 1sufA1 HIS 96 HB2 0.24 -0.04 0.11 -0.04 3.26 3.54 1sufA1 HIS 96 HB3 0.18 0.20 0.21 -0.04 3.20 3.75 1sufA1 HIS 96 HD2 0.13 0.07 -0.34 -0.04 6.97 6.78 1sufA1 HIS 96 HE1 0.20 0.09 -0.01 -0.04 7.75 7.99 1sufA1 ALA 97 H 0.25 0.57 -0.09 -0.55 8.40 8.58 1sufA1 ALA 97 HA 0.18 -0.03 0.43 -0.75 4.34 4.17 1sufA1 ALA 97 HB3 0.09 0.06 0.14 -0.04 1.41 1.66 1sufA1 LYS 98 H 0.13 0.73 -0.08 -0.55 8.42 8.64 1sufA1 LYS 98 HA -0.17 0.03 0.48 -0.75 4.32 3.90 1sufA1 LYS 98 HB2 -0.43 0.15 0.17 -0.04 1.87 1.72 1sufA1 LYS 98 HB3 -0.07 0.06 0.17 -0.04 1.79 1.90 1sufA1 LYS 98 HG2 0.00 -0.05 -0.05 -0.04 1.46 1.32 1sufA1 LYS 98 HG3 -0.67 0.02 0.05 -0.04 1.46 0.82 1sufA1 LYS 98 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.49 1sufA1 LYS 98 HD3 -0.12 -0.00 -0.00 -0.04 1.68 1.51 1sufA1 LYS 98 HE2 -0.82 0.03 0.02 -0.04 2.99 2.17 1sufA1 LYS 98 HE3 -0.87 0.03 -0.03 -0.04 2.99 2.08 1sufA1 HIS 99 H 0.20 0.52 -0.24 -0.55 8.41 8.34 1sufA1 HIS 99 HA 0.11 0.01 0.44 -0.75 4.63 4.43 1sufA1 HIS 99 HB2 0.12 0.12 0.17 -0.04 3.26 3.63 1sufA1 HIS 99 HB3 0.11 0.13 0.20 -0.04 3.20 3.60 1sufA1 HIS 99 HD2 0.07 -0.01 0.05 -0.04 6.97 7.04 1sufA1 HIS 99 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.73 1sufA1 LEU 100 H 0.11 0.47 -0.10 -0.55 8.37 8.30 1sufA1 LEU 100 HA -0.04 -0.02 0.50 -0.75 4.35 4.02 1sufA1 LEU 100 HB2 0.07 0.18 0.18 -0.04 1.64 2.03 1sufA1 LEU 100 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1sufA1 LEU 100 HG -0.02 -0.07 0.06 -0.04 1.64 1.57 1sufA1 LEU 100 HD13 0.24 0.01 0.05 -0.04 0.93 1.20 1sufA1 LEU 100 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 1sufA1 ALA 101 H -0.02 0.55 -0.11 -0.55 8.40 8.27 1sufA1 ALA 101 HA -0.06 0.00 0.51 -0.75 4.34 4.04 1sufA1 ALA 101 HB3 -0.16 0.05 0.11 -0.04 1.41 1.36 1sufA1 HIS 102 H -0.01 0.63 -0.07 -0.55 8.41 8.42 1sufA1 HIS 102 HA -0.01 0.03 0.48 -0.75 4.63 4.38 1sufA1 HIS 102 HB2 0.03 0.09 0.17 -0.04 3.26 3.52 1sufA1 HIS 102 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.14 1sufA1 HIS 102 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 1sufA1 HIS 102 HE1 -0.13 -0.02 -0.01 -0.04 7.75 7.55 1sufA1 THR 103 H 0.05 0.46 -0.21 -0.55 8.28 8.03 1sufA1 THR 103 HA -0.08 -0.02 0.49 -0.75 4.39 4.02 1sufA1 THR 103 HB -0.14 0.11 0.17 -0.04 4.32 4.42 1sufA1 THR 103 HG23 -0.63 -0.02 -0.09 -0.04 1.22 0.44 1sufA1 LEU 104 H -0.06 0.66 -0.03 -0.55 8.37 8.40 1sufA1 LEU 104 HA -0.05 0.01 0.44 -0.75 4.35 4.00 1sufA1 LEU 104 HB2 -0.05 0.01 0.11 -0.04 1.64 1.67 1sufA1 LEU 104 HB3 -0.03 0.09 0.16 -0.04 1.64 1.82 1sufA1 LEU 104 HG -0.00 0.01 -0.27 -0.04 1.64 1.34 1sufA1 LEU 104 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1sufA1 LEU 104 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1sufA1 LYS 105 H -0.01 0.59 -0.16 -0.55 8.42 8.29 1sufA1 LYS 105 HA 0.01 0.01 0.35 -0.75 4.32 3.94 1sufA1 LYS 105 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 1sufA1 LYS 105 HB3 0.05 0.05 0.12 -0.04 1.79 1.97 1sufA1 LYS 105 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.32 1sufA1 LYS 105 HG3 0.02 -0.02 0.02 -0.04 1.46 1.45 1sufA1 LYS 105 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1sufA1 LYS 105 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.66 1sufA1 LYS 105 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1sufA1 LYS 105 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1sufA1 LYS 106 H 0.02 0.63 -0.12 -0.55 8.42 8.40 1sufA1 LYS 106 HA 0.02 -0.00 0.33 -0.75 4.32 3.92 1sufA1 LYS 106 HB2 -0.01 0.10 0.13 -0.04 1.87 2.06 1sufA1 LYS 106 HB3 0.02 -0.07 -0.21 -0.04 1.79 1.49 1sufA1 LYS 106 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1sufA1 LYS 106 HG3 0.04 0.14 0.08 -0.04 1.46 1.68 1sufA1 LYS 106 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.55 1sufA1 LYS 106 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 1sufA1 LYS 106 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1sufA1 LYS 106 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1sufA1 ALA 107 H 0.00 0.66 -0.23 -0.55 8.40 8.28 1sufA1 ALA 107 HA 0.07 -0.02 0.32 -0.75 4.34 3.96 1sufA1 ALA 107 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 1sufA1 VAL 108 H 0.02 0.55 -0.15 -0.55 8.24 8.11 1sufA1 VAL 108 HA 0.02 0.07 0.45 -0.75 4.13 3.92 1sufA1 VAL 108 HB 0.02 -0.09 0.16 -0.04 2.12 2.16 1sufA1 VAL 108 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 1sufA1 VAL 108 HG23 0.02 0.05 -0.05 -0.04 0.95 0.93 1sufA1 GLN 109 H 0.02 0.48 -0.25 -0.55 8.47 8.18 1sufA1 GLN 109 HA 0.02 0.10 0.75 -0.75 4.36 4.47 1sufA1 GLN 109 HB2 0.02 0.06 0.08 -0.04 2.15 2.26 1sufA1 GLN 109 HB3 0.02 -0.05 0.13 -0.04 2.02 2.07 1sufA1 GLN 109 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1sufA1 GLN 109 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 1sufA1 GLN 109 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 1sufA1 GLN 109 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1sufA1 GLY 110 H 0.03 0.39 -0.45 -0.55 8.43 7.84 1sufA1 GLY 110 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1sufA1 GLY 110 HA3 0.02 0.07 0.44 -0.51 4.01 4.02 1sufA1 LYS 111 H 0.03 0.55 -0.12 -0.55 8.42 8.32 1sufA1 LYS 111 HA 0.02 0.17 0.74 -0.75 4.32 4.50 1sufA1 LYS 111 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1sufA1 LYS 111 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 1sufA1 LYS 111 HG2 0.01 0.02 -0.11 -0.04 1.46 1.35 1sufA1 LYS 111 HG3 0.02 0.14 -0.29 -0.04 1.46 1.28 1sufA1 LYS 111 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1sufA1 LYS 111 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1sufA1 LYS 111 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1sufA1 LYS 111 HE3 0.01 0.11 -0.03 -0.04 2.99 3.04 1sufA1 ALA 112 H 0.05 0.22 -0.34 -0.55 8.40 7.79 1sufA1 ALA 112 HA 0.08 0.10 0.52 -0.75 4.34 4.29 1sufA1 ALA 112 HB3 0.15 0.02 -0.19 -0.04 1.41 1.34 1sufA1 ALA 113 H 0.04 0.23 0.03 -0.55 8.40 8.15 1sufA1 ALA 113 HA 0.04 0.19 0.36 -0.75 4.34 4.18 1sufA1 ALA 113 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1sufA1 SER 114 H 0.02 0.02 -0.35 -0.55 8.46 7.60 1sufA1 SER 114 HA -0.10 0.11 0.48 -0.75 4.49 4.23 1sufA1 SER 114 HB2 -0.49 0.04 -0.05 -0.04 3.95 3.41 1sufA1 SER 114 HB3 -0.34 0.02 0.08 -0.04 3.93 3.66 1sufA1 TYR 115 H 0.13 0.41 -0.21 -0.55 8.29 8.08 1sufA1 TYR 115 HA 0.05 0.17 0.83 -0.75 4.56 4.85 1sufA1 TYR 115 HB2 0.01 0.09 0.05 -0.04 3.06 3.17 1sufA1 TYR 115 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.91 1sufA1 TYR 115 HD2 0.10 0.06 -0.03 -0.04 7.15 7.24 1sufA1 TYR 115 HE2 0.23 0.01 0.07 -0.04 6.85 7.13 1sufA1 MET 116 H 0.06 0.33 0.21 -0.55 8.47 8.53 1sufA1 MET 116 HA 0.04 0.09 0.59 -0.75 4.52 4.49 1sufA1 MET 116 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 1sufA1 MET 116 HB3 0.03 0.15 -0.35 -0.04 2.03 1.82 1sufA1 MET 116 HG2 0.03 -0.03 -0.13 -0.04 2.63 2.45 1sufA1 MET 116 HG3 0.02 0.04 -0.56 -0.04 2.56 2.02 1sufA1 MET 116 HE3 0.00 0.03 -0.17 -0.04 2.10 1.91 1sufA1 ILE 117 H 0.02 0.13 0.06 -0.55 8.25 7.91 1sufA1 ILE 117 HA -0.01 0.12 0.65 -0.75 4.18 4.19 1sufA1 ILE 117 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 1sufA1 ILE 117 HG12 0.02 0.02 -0.05 -0.04 1.49 1.43 1sufA1 ILE 117 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.11 1sufA1 ILE 117 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1sufA1 ILE 117 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 1sufA1 LYS 118 H -0.02 0.54 0.27 -0.55 8.42 8.66 1sufA1 LYS 118 HA 0.02 0.14 0.82 -0.75 4.32 4.55 1sufA1 LYS 118 HB2 0.02 -0.02 -0.23 -0.04 1.87 1.60 1sufA1 LYS 118 HB3 0.04 -0.03 -0.11 -0.04 1.79 1.65 1sufA1 LYS 118 HG2 0.04 -0.07 -0.13 -0.04 1.46 1.26 1sufA1 LYS 118 HG3 0.02 0.27 -0.03 -0.04 1.46 1.67 1sufA1 LYS 118 HD2 0.15 0.01 -0.08 -0.04 1.69 1.73 1sufA1 LYS 118 HD3 0.09 -0.04 -0.07 -0.04 1.68 1.62 1sufA1 LYS 118 HE2 0.07 -0.06 -0.03 -0.04 2.99 2.93 1sufA1 LYS 118 HE3 0.16 0.03 0.07 -0.04 2.99 3.21 1sufA1 ASP 119 H 0.01 0.55 0.19 -0.55 8.40 8.61 1sufA1 ASP 119 HA 0.02 0.19 0.92 -0.75 4.63 5.01 1sufA1 ASP 119 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 1sufA1 ASP 119 HB3 0.03 -0.03 0.17 -0.04 2.70 2.82 1sufA1 ARG 120 H 0.02 0.42 -0.00 -0.55 8.46 8.34 1sufA1 ARG 120 HA 0.09 0.03 0.44 -0.75 4.34 4.15 1sufA1 ARG 120 HB2 0.03 0.08 0.00 -0.04 1.90 1.97 1sufA1 ARG 120 HB3 -0.01 0.07 0.13 -0.04 1.80 1.94 1sufA1 ARG 120 HG2 -0.15 0.00 -0.20 -0.04 1.67 1.28 1sufA1 ARG 120 HG3 0.04 -0.04 0.03 -0.04 1.67 1.65 1sufA1 ARG 120 HD2 -0.01 0.05 0.02 -0.04 3.22 3.24 1sufA1 ARG 120 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 1sufA1 THR 121 H -0.00 0.15 -0.07 -0.55 8.28 7.80 1sufA1 THR 121 HA -0.04 0.10 0.40 -0.75 4.39 4.10 1sufA1 THR 121 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1sufA1 THR 121 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1sufA1 LYS 122 H 0.04 0.08 -0.27 -0.55 8.42 7.71 1sufA1 LYS 122 HA 0.05 0.07 0.41 -0.75 4.32 4.09 1sufA1 LYS 122 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1sufA1 LYS 122 HB3 0.05 0.11 0.03 -0.04 1.79 1.94 1sufA1 LYS 122 HG2 0.07 0.04 -0.08 -0.04 1.46 1.44 1sufA1 LYS 122 HG3 0.08 -0.03 -0.03 -0.04 1.46 1.44 1sufA1 LYS 122 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1sufA1 LYS 122 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1sufA1 LYS 122 HE2 0.09 0.02 0.00 -0.04 2.99 3.06 1sufA1 LYS 122 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 1sufA1 LEU 123 H 0.08 0.46 -0.17 -0.55 8.37 8.20 1sufA1 LEU 123 HA 0.08 -0.00 0.37 -0.75 4.35 4.04 1sufA1 LEU 123 HB2 0.07 -0.01 0.10 -0.04 1.64 1.77 1sufA1 LEU 123 HB3 0.17 0.10 0.20 -0.04 1.64 2.07 1sufA1 LEU 123 HG -0.01 0.03 -0.35 -0.04 1.64 1.27 1sufA1 LEU 123 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.83 1sufA1 LEU 123 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 1sufA1 HIS 124 H 0.29 0.58 -0.12 -0.55 8.41 8.61 1sufA1 HIS 124 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1sufA1 HIS 124 HB2 0.01 0.13 0.16 -0.04 3.26 3.52 1sufA1 HIS 124 HB3 0.00 -0.03 0.01 -0.04 3.20 3.14 1sufA1 HIS 124 HD2 0.01 0.06 0.08 -0.04 6.97 7.07 1sufA1 HIS 124 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 1sufA1 SER 125 H 0.10 0.50 -0.11 -0.55 8.46 8.40 1sufA1 SER 125 HA 0.03 0.04 0.52 -0.75 4.49 4.33 1sufA1 SER 125 HB2 0.02 -0.00 0.04 -0.04 3.95 3.97 1sufA1 SER 125 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 1sufA1 ILE 126 H 0.05 0.65 -0.10 -0.55 8.25 8.30 1sufA1 ILE 126 HA -0.04 0.05 0.49 -0.75 4.18 3.91 1sufA1 ILE 126 HB 0.07 0.11 0.13 -0.04 1.89 2.17 1sufA1 ILE 126 HG12 0.15 -0.04 -0.00 -0.04 1.49 1.56 1sufA1 ILE 126 HG13 0.09 0.04 0.04 -0.04 1.21 1.34 1sufA1 ILE 126 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 1sufA1 ILE 126 HD13 0.16 -0.04 -0.11 -0.04 0.88 0.85 1sufA1 ALA 127 H -0.01 0.60 -0.09 -0.55 8.40 8.35 1sufA1 ALA 127 HA -0.06 -0.04 0.35 -0.75 4.34 3.84 1sufA1 ALA 127 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1sufA1 LYS 128 H -0.03 0.58 -0.16 -0.55 8.42 8.25 1sufA1 LYS 128 HA -0.05 0.01 0.34 -0.75 4.32 3.87 1sufA1 LYS 128 HB2 -0.01 0.06 0.14 -0.04 1.87 2.03 1sufA1 LYS 128 HB3 -0.02 0.10 0.10 -0.04 1.79 1.93 1sufA1 LYS 128 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1sufA1 LYS 128 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.36 1sufA1 LYS 128 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1sufA1 LYS 128 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1sufA1 LYS 128 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1sufA1 LYS 128 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1sufA1 ARG 129 H -0.08 0.44 -0.28 -0.55 8.46 7.98 1sufA1 ARG 129 HA -0.11 0.02 0.42 -0.75 4.34 3.92 1sufA1 ARG 129 HB2 -0.10 0.03 0.14 -0.04 1.90 1.93 1sufA1 ARG 129 HB3 -0.21 0.03 0.11 -0.04 1.80 1.69 1sufA1 ARG 129 HG2 -0.24 -0.03 -0.03 -0.04 1.67 1.34 1sufA1 ARG 129 HG3 -0.14 0.01 0.08 -0.04 1.67 1.58 1sufA1 ARG 129 HD2 -0.22 0.17 -0.07 -0.04 3.22 3.05 1sufA1 ARG 129 HD3 -0.13 -0.09 -0.04 -0.04 3.22 2.92 1sufA1 LEU 130 H -0.17 0.42 -0.30 -0.55 8.37 7.77 1sufA1 LEU 130 HA -0.27 0.08 0.48 -0.75 4.35 3.89 1sufA1 LEU 130 HB2 -0.16 0.05 0.07 -0.04 1.64 1.55 1sufA1 LEU 130 HB3 -0.19 -0.08 0.06 -0.04 1.64 1.39 1sufA1 LEU 130 HG -0.50 0.13 -0.04 -0.04 1.64 1.18 1sufA1 LEU 130 HD13 -0.30 -0.04 -0.09 -0.04 0.93 0.46 1sufA1 LEU 130 HD23 -0.92 -0.02 -0.11 -0.04 0.89 -0.20 1sufA1 GLY 131 H -0.10 0.37 -0.46 -0.55 8.43 7.68 1sufA1 GLY 131 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 1sufA1 GLY 131 HA3 -0.07 0.05 0.49 -0.51 4.01 3.98 1sufA1 ILE 132 H -0.07 0.44 -0.10 -0.55 8.25 7.96 1sufA1 ILE 132 HA -0.04 0.13 0.65 -0.75 4.18 4.17 1sufA1 ILE 132 HB -0.06 -0.06 0.09 -0.04 1.89 1.82 1sufA1 ILE 132 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.33 1sufA1 ILE 132 HG13 -0.05 0.07 -0.25 -0.04 1.21 0.94 1sufA1 ILE 132 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 1sufA1 ILE 132 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 1sufA1 PRO 133 HA -0.03 0.00 0.39 -0.51 4.44 4.29 1sufA1 PRO 133 HB2 -0.02 -0.00 -0.04 -0.04 2.28 2.17 1sufA1 PRO 133 HB3 -0.02 -0.01 0.04 -0.04 2.02 2.00 1sufA1 PRO 133 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1sufA1 PRO 133 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1sufA1 PRO 133 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1sufA1 PRO 133 HD3 -0.03 0.38 0.30 -0.04 3.65 4.27 1sufA1 THR 134 H -0.02 0.01 0.19 -0.55 8.28 7.91 1sufA1 THR 134 HA -0.09 0.23 0.96 -0.75 4.39 4.74 1sufA1 THR 134 HB -0.13 -0.05 0.02 -0.04 4.32 4.12 1sufA1 THR 134 HG23 -0.16 0.05 -0.11 -0.04 1.22 0.97 1sufA1 GLU 135 H 0.00 -0.00 0.12 -0.55 8.60 8.17 1sufA1 GLU 135 HA 0.03 0.02 0.37 -0.75 4.29 3.96 1sufA1 GLU 135 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1sufA1 GLU 135 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 1sufA1 GLU 135 HG2 -0.00 0.02 0.12 -0.04 2.34 2.43 1sufA1 GLU 135 HG3 0.00 0.07 0.04 -0.04 2.34 2.40 1sufA1 GLY 136 H 0.03 0.12 0.21 -0.55 8.43 8.24 1sufA1 GLY 136 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 1sufA1 GLY 136 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 1sufA1 GLN 137 H 0.02 0.50 -0.36 -0.55 8.47 8.08 1sufA1 GLN 137 HA 0.00 0.10 0.69 -0.75 4.36 4.40 1sufA1 GLN 137 HB2 -0.03 0.06 -0.04 -0.04 2.15 2.10 1sufA1 GLN 137 HB3 -0.02 -0.08 -0.04 -0.04 2.02 1.84 1sufA1 GLN 137 HG2 -0.01 0.08 -0.70 -0.04 2.40 1.73 1sufA1 GLN 137 HG3 -0.02 0.18 -0.34 -0.04 2.39 2.16 1sufA1 GLN 137 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 1sufA1 GLN 137 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.53 1sufA1 LYS 138 H 0.01 0.12 0.15 -0.55 8.42 8.14 1sufA1 LYS 138 HA 0.03 0.17 0.59 -0.75 4.32 4.35 1sufA1 LYS 138 HB2 0.01 -0.02 0.17 -0.04 1.87 1.98 1sufA1 LYS 138 HB3 0.02 -0.13 0.08 -0.04 1.79 1.71 1sufA1 LYS 138 HG2 0.02 0.03 0.08 -0.04 1.46 1.55 1sufA1 LYS 138 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1sufA1 LYS 138 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 1sufA1 LYS 138 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1sufA1 LYS 138 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1sufA1 LYS 138 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 1sufA1 ASP 139 H 0.05 0.22 0.19 -0.55 8.40 8.31 1sufA1 ASP 139 HA 0.05 0.13 0.35 -0.75 4.63 4.41 1sufA1 ASP 139 HB2 0.06 0.00 0.15 -0.04 2.71 2.87 1sufA1 ASP 139 HB3 0.07 0.01 0.02 -0.04 2.70 2.76 1sufA1 GLU 140 H 0.02 0.10 -0.15 -0.55 8.60 8.03 1sufA1 GLU 140 HA 0.02 0.08 0.44 -0.75 4.29 4.07 1sufA1 GLU 140 HB2 0.02 -0.06 0.08 -0.04 2.09 2.08 1sufA1 GLU 140 HB3 0.02 0.16 0.04 -0.04 1.99 2.17 1sufA1 GLU 140 HG2 0.02 0.16 0.09 -0.04 2.34 2.56 1sufA1 GLU 140 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1sufA1 ASP 141 H 0.01 0.10 -0.30 -0.55 8.40 7.66 1sufA1 ASP 141 HA 0.01 0.09 0.54 -0.75 4.63 4.51 1sufA1 ASP 141 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1sufA1 ASP 141 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 1sufA1 ILE 142 H -0.02 0.49 -0.12 -0.55 8.25 8.05 1sufA1 ILE 142 HA -0.04 0.10 0.42 -0.75 4.18 3.91 1sufA1 ILE 142 HB -0.09 0.03 0.11 -0.04 1.89 1.90 1sufA1 ILE 142 HG12 -0.12 0.14 0.01 -0.04 1.49 1.48 1sufA1 ILE 142 HG13 -0.07 0.08 -0.09 -0.04 1.21 1.10 1sufA1 ILE 142 HG23 -0.19 -0.01 -0.18 -0.04 0.93 0.51 1sufA1 ILE 142 HD13 -0.31 0.00 -0.09 -0.04 0.88 0.44 1sufA1 ALA 143 H -0.00 0.65 -0.13 -0.55 8.40 8.37 1sufA1 ALA 143 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1sufA1 ALA 143 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1sufA1 LEU 144 H 0.01 0.51 -0.25 -0.55 8.37 8.10 1sufA1 LEU 144 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1sufA1 LEU 144 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 1sufA1 LEU 144 HB3 0.01 0.11 0.15 -0.04 1.64 1.87 1sufA1 LEU 144 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 1sufA1 LEU 144 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1sufA1 LEU 144 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1sufA1 GLU 145 H 0.01 0.55 -0.23 -0.55 8.60 8.38 1sufA1 GLU 145 HA 0.03 0.00 0.47 -0.75 4.29 4.04 1sufA1 GLU 145 HB2 -0.00 0.16 0.16 -0.04 2.09 2.37 1sufA1 GLU 145 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1sufA1 GLU 145 HG2 0.00 0.16 0.06 -0.04 2.34 2.53 1sufA1 GLU 145 HG3 -0.00 0.01 0.00 -0.04 2.34 2.30 1sufA1 VAL 146 H 0.04 0.54 -0.11 -0.55 8.24 8.16 1sufA1 VAL 146 HA 0.14 0.05 0.48 -0.75 4.13 4.05 1sufA1 VAL 146 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1sufA1 VAL 146 HG13 0.25 -0.02 -0.14 -0.04 0.97 1.02 1sufA1 VAL 146 HG23 0.03 0.06 -0.03 -0.04 0.95 0.98 1sufA1 ALA 147 H 0.05 0.72 -0.11 -0.55 8.40 8.51 1sufA1 ALA 147 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 1sufA1 ALA 147 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1sufA1 LYS 148 H 0.05 0.65 -0.16 -0.55 8.42 8.40 1sufA1 LYS 148 HA 0.04 -0.03 0.51 -0.75 4.32 4.09 1sufA1 LYS 148 HB2 0.04 0.15 0.19 -0.04 1.87 2.21 1sufA1 LYS 148 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 1sufA1 LYS 148 HG2 0.04 -0.09 0.03 -0.04 1.46 1.40 1sufA1 LYS 148 HG3 0.03 0.22 0.08 -0.04 1.46 1.75 1sufA1 LYS 148 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1sufA1 LYS 148 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1sufA1 LYS 148 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1sufA1 LYS 148 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 1sufA1 ALA 149 H 0.11 0.54 -0.20 -0.55 8.40 8.31 1sufA1 ALA 149 HA 0.11 0.03 0.40 -0.75 4.34 4.12 1sufA1 ALA 149 HB3 0.18 0.04 0.10 -0.04 1.41 1.69 1sufA1 ALA 150 H 0.18 0.54 -0.15 -0.55 8.40 8.41 1sufA1 ALA 150 HA -0.31 -0.03 0.39 -0.75 4.34 3.63 1sufA1 ALA 150 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 1sufA1 LEU 151 H 0.03 0.61 -0.12 -0.55 8.37 8.34 1sufA1 LEU 151 HA 0.22 -0.06 0.35 -0.75 4.35 4.11 1sufA1 LEU 151 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 1sufA1 LEU 151 HB3 0.02 -0.06 0.04 -0.04 1.64 1.59 1sufA1 LEU 151 HG -0.16 0.07 0.06 -0.04 1.64 1.57 1sufA1 LEU 151 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 1sufA1 LEU 151 HD23 -0.60 -0.03 0.01 -0.04 0.89 0.23 1sufA1 ALA 152 H 0.08 0.53 -0.28 -0.55 8.40 8.18 1sufA1 ALA 152 HA -0.18 -0.00 0.46 -0.75 4.34 3.86 1sufA1 ALA 152 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1sufA1 ASP 153 H 0.01 0.46 -0.28 -0.55 8.40 8.04 1sufA1 ASP 153 HA -0.11 0.16 0.40 -0.75 4.63 4.33 1sufA1 ASP 153 HB2 -0.06 0.25 0.17 -0.04 2.71 3.03 1sufA1 ASP 153 HB3 -0.20 -0.15 0.07 -0.04 2.70 2.37 1sufA1 PHE 154 H 0.11 0.51 -0.52 -0.55 8.34 7.89 1sufA1 PHE 154 HA -0.00 -0.20 0.77 -0.75 4.62 4.44 1sufA1 PHE 154 HB2 0.05 0.30 0.13 -0.04 3.15 3.59 1sufA1 PHE 154 HB3 0.06 -0.14 0.12 -0.04 3.06 3.06 1sufA1 PHE 154 HD2 -0.03 0.07 0.10 -0.04 7.28 7.38 1sufA1 PHE 154 HE2 -0.09 -0.03 -0.09 -0.04 7.38 7.13 1sufA1 PHE 154 HZ -0.08 -0.08 -0.02 -0.04 7.32 7.10 1sufA1 HIS 155 H -0.32 0.64 -0.10 -0.55 8.41 8.09 1sufA1 HIS 155 HA 0.10 -0.06 0.83 -0.75 4.63 4.75 1sufA1 HIS 155 HB2 0.06 -0.02 0.11 -0.04 3.26 3.38 1sufA1 HIS 155 HB3 0.10 -0.08 -0.12 -0.04 3.20 3.07 1sufA1 HIS 155 HD2 0.10 -0.06 -0.01 -0.04 6.97 6.96 1sufA1 HIS 155 HE1 0.03 -0.06 0.03 -0.04 7.75 7.71 1sufA1 GLU 156 H 0.10 -0.00 0.11 -0.55 8.60 8.26 1sufA1 GLU 156 HA -0.06 0.28 0.49 -0.75 4.29 4.24 1sufA1 GLU 156 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1sufA1 GLU 156 HB3 -0.08 0.10 0.07 -0.04 1.99 2.04 1sufA1 GLU 156 HG2 -0.55 0.02 -0.03 -0.04 2.34 1.73 1sufA1 GLU 156 HG3 -0.43 -0.14 0.03 -0.04 2.34 1.76 1sufA1 LYS 157 H -0.01 0.39 0.28 -0.55 8.42 8.52 1sufA1 LYS 157 HA 0.07 0.06 0.47 -0.75 4.32 4.16 1sufA1 LYS 157 HB2 0.04 -0.26 0.25 -0.04 1.87 1.86 1sufA1 LYS 157 HB3 0.12 0.12 0.11 -0.04 1.79 2.09 1sufA1 LYS 157 HG2 -0.07 0.24 -0.13 -0.04 1.46 1.45 1sufA1 LYS 157 HG3 -0.02 0.13 -0.01 -0.04 1.46 1.52 1sufA1 LYS 157 HD2 -0.01 -0.10 -0.00 -0.04 1.69 1.53 1sufA1 LYS 157 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1sufA1 LYS 157 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1sufA1 LYS 157 HE3 -0.10 0.02 -0.46 -0.04 2.99 2.40 1sufA1 ASP 158 H 0.01 0.14 0.16 -0.55 8.40 8.16 1sufA1 ASP 158 HA -0.00 0.13 0.37 -0.75 4.63 4.37 1sufA1 ASP 158 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 1sufA1 ASP 158 HB3 -0.00 0.02 0.14 -0.04 2.70 2.82 1sufA1 THR 159 H -0.01 0.07 -0.18 -0.55 8.28 7.61 1sufA1 THR 159 HA -0.03 0.19 0.72 -0.75 4.39 4.52 1sufA1 THR 159 HB -0.04 0.06 0.07 -0.04 4.32 4.37 1sufA1 THR 159 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1sufA1 PRO 160 HA -0.03 0.17 0.58 -0.51 4.44 4.65 1sufA1 PRO 160 HB2 -0.03 0.02 0.01 -0.04 2.28 2.23 1sufA1 PRO 160 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 1sufA1 PRO 160 HG2 -0.05 -0.01 -0.16 -0.04 2.03 1.77 1sufA1 PRO 160 HG3 -0.04 0.05 -0.01 -0.04 2.03 1.99 1sufA1 PRO 160 HD2 -0.04 0.09 0.15 -0.04 3.68 3.83 1sufA1 PRO 160 HD3 -0.03 0.16 0.09 -0.04 3.65 3.83 1sufA1 VAL 161 H -0.03 0.52 0.08 -0.55 8.24 8.26 1sufA1 VAL 161 HA -0.03 0.07 0.46 -0.75 4.13 3.87 1sufA1 VAL 161 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1sufA1 VAL 161 HG13 -0.03 -0.07 -0.12 -0.04 0.97 0.71 1sufA1 VAL 161 HG23 -0.06 0.06 -0.30 -0.04 0.95 0.61 1sufA1 LEU 162 H 0.01 0.25 0.21 -0.55 8.37 8.30 1sufA1 LEU 162 HA -0.12 0.08 0.32 -0.75 4.35 3.88 1sufA1 LEU 162 HB2 -0.10 -0.04 0.07 -0.04 1.64 1.52 1sufA1 LEU 162 HB3 -0.28 0.06 0.02 -0.04 1.64 1.40 1sufA1 LEU 162 HG -0.05 0.09 0.06 -0.04 1.64 1.70 1sufA1 LEU 162 HD13 -0.10 0.02 0.02 -0.04 0.93 0.83 1sufA1 LEU 162 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 1sufA1 TRP 163 H 0.26 0.08 -0.15 -0.55 7.97 7.61 1sufA1 TRP 163 HA -0.24 0.19 0.53 -0.75 4.62 4.35 1sufA1 TRP 163 HB2 -0.15 -0.04 0.05 -0.04 3.23 3.05 1sufA1 TRP 163 HB3 -0.16 0.00 0.17 -0.04 3.23 3.21 1sufA1 TRP 163 HD1 -0.04 -0.06 -0.15 -0.04 7.22 6.92 1sufA1 TRP 163 HE1 0.09 0.01 -0.11 -0.04 10.20 10.15 1sufA1 TRP 163 HE3 -0.10 -0.05 -0.06 -0.04 7.59 7.34 1sufA1 TRP 163 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 1sufA1 TRP 163 HZ3 -0.04 0.03 -0.51 -0.04 7.13 6.57 1sufA1 TRP 163 HH2 -0.01 0.10 -0.03 -0.04 7.19 7.21 1sufA1 VAL 164 H -0.05 0.30 -0.63 -0.55 8.24 7.31 1sufA1 VAL 164 HA -0.13 0.15 0.65 -0.75 4.13 4.04 1sufA1 VAL 164 HB -0.06 0.13 0.12 -0.04 2.12 2.27 1sufA1 VAL 164 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.73 1sufA1 VAL 164 HG23 -0.07 -0.04 -0.08 -0.04 0.95 0.72 1sufA1 THR 165 H -0.10 0.44 0.16 -0.55 8.28 8.23 1sufA1 THR 165 HA -0.09 0.05 0.12 -0.75 4.39 3.71 1sufA1 THR 165 HB -0.08 0.02 0.04 -0.04 4.32 4.26 1sufA1 THR 165 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.10 1sufA1 THR 166 H -0.23 0.50 -0.14 -0.55 8.28 7.87 1sufA1 THR 166 HA -0.16 0.21 0.84 -0.75 4.39 4.52 1sufA1 THR 166 HB -0.24 0.08 0.13 -0.04 4.32 4.25 1sufA1 THR 166 HG23 -0.21 -0.03 -0.00 -0.04 1.22 0.94 1sufA1 VAL 167 H -0.25 0.30 -0.38 -0.55 8.24 7.36 1sufA1 VAL 167 HA -0.26 0.21 0.78 -0.75 4.13 4.11 1sufA1 VAL 167 HB -0.65 -0.08 0.04 -0.04 2.12 1.39 1sufA1 VAL 167 HG13 -1.00 -0.02 -0.19 -0.04 0.97 -0.29 1sufA1 VAL 167 HG23 -0.36 -0.00 -0.20 -0.04 0.95 0.35 1sufA1 LEU 168 H -0.13 0.23 -0.09 -0.55 8.37 7.83 1sufA1 LEU 168 HA -0.04 0.18 0.90 -0.75 4.35 4.64 1sufA1 LEU 168 HB2 -0.06 -0.00 -0.05 -0.04 1.64 1.49 1sufA1 LEU 168 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.60 1sufA1 LEU 168 HG -0.11 -0.03 -0.19 -0.04 1.64 1.28 1sufA1 LEU 168 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1sufA1 LEU 168 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.79 1sufA1 PRO 169 HA -0.03 0.21 0.38 -0.51 4.44 4.49 1sufA1 PRO 169 HB2 -0.01 -0.21 0.04 -0.04 2.28 2.06 1sufA1 PRO 169 HB3 -0.01 0.12 0.08 -0.04 2.02 2.16 1sufA1 PRO 169 HG2 -0.00 0.07 0.12 -0.04 2.03 2.17 1sufA1 PRO 169 HG3 -0.01 0.15 0.08 -0.04 2.03 2.22 1sufA1 PRO 169 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1sufA1 PRO 169 HD3 -0.01 0.18 0.26 -0.04 3.65 4.03 1sufA1 PRO 170 HA -0.03 0.09 0.42 -0.51 4.44 4.41 1sufA1 PRO 170 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1sufA1 PRO 170 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1sufA1 PRO 170 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 1sufA1 PRO 170 HG3 -0.04 0.11 0.11 -0.04 2.03 2.18 1sufA1 PRO 170 HD2 -0.02 0.10 0.19 -0.04 3.68 3.90 1sufA1 PRO 170 HD3 -0.04 0.21 0.21 -0.04 3.65 4.00 1sufA1 SER 171 H -0.01 0.16 -0.25 -0.55 8.46 7.81 1sufA1 SER 171 HA -0.01 0.07 0.38 -0.75 4.49 4.18 1sufA1 SER 171 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 1sufA1 SER 171 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1sufA1 ARG 172 H -0.01 0.21 -0.25 -0.55 8.46 7.87 1sufA1 ARG 172 HA 0.01 0.10 0.56 -0.75 4.34 4.26 1sufA1 ARG 172 HB2 0.00 -0.08 0.14 -0.04 1.90 1.92 1sufA1 ARG 172 HB3 -0.01 0.12 0.11 -0.04 1.80 1.98 1sufA1 ARG 172 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1sufA1 ARG 172 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.39 1sufA1 ARG 172 HD2 0.02 0.06 0.08 -0.04 3.22 3.35 1sufA1 ARG 172 HD3 0.02 -0.09 0.06 -0.04 3.22 3.16 1sufA1 VAL 173 H -0.02 0.53 -0.12 -0.55 8.24 8.08 1sufA1 VAL 173 HA -0.01 -0.01 0.41 -0.75 4.13 3.75 1sufA1 VAL 173 HB -0.03 0.09 0.11 -0.04 2.12 2.25 1sufA1 VAL 173 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 1sufA1 VAL 173 HG23 -0.05 0.07 -0.09 -0.04 0.95 0.84 1sufA1 LYS 174 H -0.01 0.62 -0.27 -0.55 8.42 8.20 1sufA1 LYS 174 HA -0.02 -0.02 0.38 -0.75 4.32 3.91 1sufA1 LYS 174 HB2 -0.01 0.04 0.10 -0.04 1.87 1.95 1sufA1 LYS 174 HB3 -0.01 0.16 0.14 -0.04 1.79 2.04 1sufA1 LYS 174 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.24 1sufA1 LYS 174 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.38 1sufA1 LYS 174 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1sufA1 LYS 174 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1sufA1 LYS 174 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1sufA1 LYS 174 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1sufA1 VAL 175 H 0.01 0.45 -0.12 -0.55 8.24 8.03 1sufA1 VAL 175 HA 0.03 0.01 0.44 -0.75 4.13 3.85 1sufA1 VAL 175 HB 0.04 0.09 0.23 -0.04 2.12 2.44 1sufA1 VAL 175 HG13 0.11 0.00 -0.05 -0.04 0.97 0.99 1sufA1 VAL 175 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1sufA1 LEU 176 H 0.03 0.52 -0.22 -0.55 8.37 8.16 1sufA1 LEU 176 HA 0.10 0.06 0.31 -0.75 4.35 4.07 1sufA1 LEU 176 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1sufA1 LEU 176 HB3 0.03 -0.14 -0.12 -0.04 1.64 1.37 1sufA1 LEU 176 HG 0.03 0.19 0.04 -0.04 1.64 1.87 1sufA1 LEU 176 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1sufA1 LEU 176 HD23 0.05 0.06 -0.05 -0.04 0.89 0.90 1sufA1 SER 177 H 0.01 0.74 -0.08 -0.55 8.46 8.58 1sufA1 SER 177 HA 0.01 -0.14 0.42 -0.75 4.49 4.02 1sufA1 SER 177 HB2 -0.01 0.16 0.17 -0.04 3.95 4.22 1sufA1 SER 177 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 1sufA1 ALA 178 H -0.03 0.56 -0.30 -0.55 8.40 8.08 1sufA1 ALA 178 HA -0.09 -0.02 0.39 -0.75 4.34 3.86 1sufA1 ALA 178 HB3 -0.17 0.04 0.13 -0.04 1.41 1.37 1sufA1 HIS 179 H 0.03 0.34 -0.42 -0.55 8.41 7.82 1sufA1 HIS 179 HA 0.01 0.09 0.72 -0.75 4.63 4.70 1sufA1 HIS 179 HB2 0.01 0.09 0.09 -0.04 3.26 3.41 1sufA1 HIS 179 HB3 0.01 -0.12 0.12 -0.04 3.20 3.17 1sufA1 HIS 179 HD2 0.01 0.21 0.04 -0.04 6.97 7.18 1sufA1 HIS 179 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1sufA1 GLY 180 H 0.03 0.48 -0.31 -0.55 8.43 8.08 1sufA1 GLY 180 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1sufA1 GLY 180 HA3 0.04 0.00 0.35 -0.51 4.01 3.90 1sufA1 LEU 181 H 0.06 0.58 -0.06 -0.55 8.37 8.40 1sufA1 LEU 181 HA 0.05 0.13 0.45 -0.75 4.35 4.22 1sufA1 LEU 181 HB2 0.06 0.03 -0.03 -0.04 1.64 1.66 1sufA1 LEU 181 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.53 1sufA1 LEU 181 HG 0.11 0.07 -0.27 -0.04 1.64 1.52 1sufA1 LEU 181 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1sufA1 LEU 181 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.76 1sufA1 ILE 182 H 0.02 0.08 -0.27 -0.55 8.25 7.54 1sufA1 ILE 182 HA 0.01 0.10 0.45 -0.75 4.18 3.99 1sufA1 ILE 182 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1sufA1 ILE 182 HG12 0.01 -0.07 -0.20 -0.04 1.49 1.19 1sufA1 ILE 182 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.16 1sufA1 ILE 182 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1sufA1 ILE 182 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1sufA1 PRO 183 HA 0.05 0.09 0.41 -0.51 4.44 4.48 1sufA1 PRO 183 HB2 -0.00 -0.08 -0.16 -0.04 2.28 2.00 1sufA1 PRO 183 HB3 0.03 0.00 0.01 -0.04 2.02 2.02 1sufA1 PRO 183 HG2 -0.02 -0.03 -0.17 -0.04 2.03 1.77 1sufA1 PRO 183 HG3 0.01 0.19 0.02 -0.04 2.03 2.22 1sufA1 PRO 183 HD2 -0.02 0.02 0.16 -0.04 3.68 3.81 1sufA1 PRO 183 HD3 0.01 0.34 0.29 -0.04 3.65 4.24 1sufA1 ALA 184 H 0.09 0.10 0.14 -0.55 8.40 8.19 1sufA1 ALA 184 HA -0.03 0.16 0.64 -0.75 4.34 4.36 1sufA1 ALA 184 HB3 -0.09 0.01 0.05 -0.04 1.41 1.33 1sufA1 GLY 185 H 0.09 0.15 -0.01 -0.55 8.43 8.11 1sufA1 GLY 185 HA2 -0.05 0.34 0.14 -0.51 4.01 3.94 1sufA1 GLY 185 HA3 0.04 -0.04 -0.12 -0.51 4.01 3.38 1sufA1 ILE 186 H -0.14 0.65 0.35 -0.55 8.25 8.55 1sufA1 ILE 186 HA -0.03 0.03 0.34 -0.75 4.18 3.77 1sufA1 ILE 186 HB -0.47 -0.02 0.19 -0.04 1.89 1.54 1sufA1 ILE 186 HG12 -0.18 0.02 0.07 -0.04 1.49 1.36 1sufA1 ILE 186 HG13 -0.29 0.17 0.06 -0.04 1.21 1.11 1sufA1 ILE 186 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1sufA1 ILE 186 HD13 -0.73 -0.02 -0.11 -0.04 0.88 -0.03 1sufA1 ASP 187 H 0.19 0.43 0.21 -0.55 8.40 8.68 1sufA1 ASP 187 HA 0.12 0.01 0.49 -0.75 4.63 4.50 1sufA1 ASP 187 HB2 0.22 0.22 0.16 -0.04 2.71 3.27 1sufA1 ASP 187 HB3 0.13 -0.02 0.07 -0.04 2.70 2.84 1sufA1 HIS 188 H 0.21 0.26 -0.32 -0.55 8.41 8.01 1sufA1 HIS 188 HA 0.06 0.05 0.46 -0.75 4.63 4.45 1sufA1 HIS 188 HB2 0.08 -0.03 0.05 -0.04 3.26 3.31 1sufA1 HIS 188 HB3 0.05 0.07 -0.02 -0.04 3.20 3.25 1sufA1 HIS 188 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 1sufA1 HIS 188 HE1 0.04 0.06 -0.04 -0.04 7.75 7.76 1sufA1 GLU 189 H 0.11 0.55 -0.17 -0.55 8.60 8.54 1sufA1 GLU 189 HA -0.06 0.05 0.43 -0.75 4.29 3.96 1sufA1 GLU 189 HB2 0.05 0.10 0.17 -0.04 2.09 2.36 1sufA1 GLU 189 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1sufA1 GLU 189 HG2 0.12 0.13 0.12 -0.04 2.34 2.67 1sufA1 GLU 189 HG3 0.06 0.05 -0.02 -0.04 2.34 2.40 1sufA1 ILE 190 H 0.04 0.43 -0.07 -0.55 8.25 8.10 1sufA1 ILE 190 HA 0.02 -0.02 0.46 -0.75 4.18 3.89 1sufA1 ILE 190 HB 0.05 0.09 0.21 -0.04 1.89 2.20 1sufA1 ILE 190 HG12 0.05 0.01 0.08 -0.04 1.49 1.59 1sufA1 ILE 190 HG13 0.06 0.09 0.08 -0.04 1.21 1.40 1sufA1 ILE 190 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 1sufA1 ILE 190 HD13 0.08 -0.03 -0.19 -0.04 0.88 0.70 1sufA1 ALA 191 H -0.00 0.62 -0.13 -0.55 8.40 8.34 1sufA1 ALA 191 HA -0.00 -0.02 0.45 -0.75 4.34 4.02 1sufA1 ALA 191 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1sufA1 GLU 192 H -0.13 0.57 -0.12 -0.55 8.60 8.38 1sufA1 GLU 192 HA 0.02 0.00 0.46 -0.75 4.29 4.02 1sufA1 GLU 192 HB2 -0.29 0.07 0.13 -0.04 2.09 1.96 1sufA1 GLU 192 HB3 -0.11 0.06 0.14 -0.04 1.99 2.04 1sufA1 GLU 192 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.17 1sufA1 GLU 192 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.32 1sufA1 ILE 193 H -0.01 0.65 -0.13 -0.55 8.25 8.21 1sufA1 ILE 193 HA 0.00 0.01 0.49 -0.75 4.18 3.93 1sufA1 ILE 193 HB 0.01 0.14 0.18 -0.04 1.89 2.17 1sufA1 ILE 193 HG12 0.01 0.16 0.04 -0.04 1.49 1.66 1sufA1 ILE 193 HG13 0.03 -0.09 -0.01 -0.04 1.21 1.09 1sufA1 ILE 193 HG23 0.02 0.01 -0.28 -0.04 0.93 0.63 1sufA1 ILE 193 HD13 0.02 0.02 -0.18 -0.04 0.88 0.69 1sufA1 MET 194 H 0.01 0.49 -0.09 -0.55 8.47 8.34 1sufA1 MET 194 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 1sufA1 MET 194 HB2 0.01 0.10 0.15 -0.04 2.15 2.36 1sufA1 MET 194 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 1sufA1 MET 194 HG2 -0.00 0.25 0.09 -0.04 2.63 2.92 1sufA1 MET 194 HG3 -0.01 -0.06 0.00 -0.04 2.56 2.45 1sufA1 MET 194 HE3 -0.07 -0.00 0.01 -0.04 2.10 2.00 1sufA1 HIS 195 H 0.11 0.58 -0.14 -0.55 8.41 8.41 1sufA1 HIS 195 HA -0.01 0.02 0.57 -0.75 4.63 4.45 1sufA1 HIS 195 HB2 -0.02 -0.00 0.10 -0.04 3.26 3.30 1sufA1 HIS 195 HB3 -0.03 0.09 0.21 -0.04 3.20 3.44 1sufA1 HIS 195 HD2 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1sufA1 HIS 195 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1sufA1 ARG 196 H -0.03 0.73 0.05 -0.55 8.46 8.66 1sufA1 ARG 196 HA -0.21 -0.03 0.32 -0.75 4.34 3.67 1sufA1 ARG 196 HB2 -0.10 -0.13 0.14 -0.04 1.90 1.77 1sufA1 ARG 196 HB3 -0.12 0.12 0.17 -0.04 1.80 1.93 1sufA1 ARG 196 HG2 -0.01 0.18 0.13 -0.04 1.67 1.93 1sufA1 ARG 196 HG3 -0.02 -0.08 -0.22 -0.04 1.67 1.32 1sufA1 ARG 196 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.12 1sufA1 ARG 196 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1sufA1 THR 197 H 0.02 0.40 -0.46 -0.55 8.28 7.69 1sufA1 THR 197 HA 0.06 0.08 0.69 -0.75 4.39 4.46 1sufA1 THR 197 HB 0.18 -0.13 0.13 -0.04 4.32 4.46 1sufA1 THR 197 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1sufA1 SER 198 H 0.06 0.42 -0.30 -0.55 8.46 8.09 1sufA1 SER 198 HA 0.07 -0.01 0.60 -0.75 4.49 4.39 1sufA1 SER 198 HB2 0.03 -0.13 0.20 -0.04 3.95 4.01 1sufA1 SER 198 HB3 0.04 0.17 0.23 -0.04 3.93 4.33 1sufA1 MET 199 H 0.06 0.13 0.15 -0.55 8.47 8.26 1sufA1 MET 199 HA 0.05 -0.05 0.21 -0.75 4.52 3.98 1sufA1 MET 199 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 1sufA1 MET 199 HB3 0.04 0.03 0.10 -0.04 2.03 2.16 1sufA1 MET 199 HG2 0.02 -0.08 -0.00 -0.04 2.63 2.53 1sufA1 MET 199 HG3 0.02 -0.10 -0.05 -0.04 2.56 2.39 1sufA1 MET 199 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1sufA1 GLY 200 H 0.02 0.05 0.10 -0.55 8.43 8.05 1sufA1 GLY 200 HA2 0.01 -0.01 0.30 -0.51 4.01 3.79 1sufA1 GLY 200 HA3 0.02 0.06 0.32 -0.51 4.01 3.89 1sufA1 CYS 201 H 0.02 0.19 -0.30 -0.55 8.50 7.86 1sufA1 CYS 201 HA -0.01 0.10 0.70 -0.75 4.58 4.63 1sufA1 CYS 201 HB2 0.00 0.31 0.04 -0.04 2.97 3.28 1sufA1 CYS 201 HB3 -0.09 -0.17 0.18 -0.04 2.97 2.85 1sufA1 ASP 202 H -0.04 0.49 0.27 -0.55 8.40 8.58 1sufA1 ASP 202 HA -0.02 -0.03 0.38 -0.75 4.63 4.21 1sufA1 ASP 202 HB2 -0.05 0.02 0.18 -0.04 2.71 2.82 1sufA1 ASP 202 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 1sufA1 ALA 203 H -0.01 0.12 0.10 -0.55 8.40 8.06 1sufA1 ALA 203 HA -0.01 0.08 0.65 -0.75 4.34 4.30 1sufA1 ALA 203 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1sufA1 ASP 204 H -0.00 0.28 -0.02 -0.55 8.40 8.10 1sufA1 ASP 204 HA -0.00 0.18 0.72 -0.75 4.63 4.77 1sufA1 ASP 204 HB2 -0.00 0.19 -0.01 -0.04 2.71 2.84 1sufA1 ASP 204 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 1sufA1 ALA 205 H -0.00 0.21 0.05 -0.55 8.40 8.11 1sufA1 ALA 205 HA -0.00 0.12 0.29 -0.75 4.34 3.99 1sufA1 ALA 205 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1sufA1 GLN 206 H 0.00 0.10 -0.13 -0.55 8.47 7.91 1sufA1 GLN 206 HA 0.01 0.11 0.35 -0.75 4.36 4.08 1sufA1 GLN 206 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 1sufA1 GLN 206 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 1sufA1 GLN 206 HG2 0.01 0.07 -0.05 -0.04 2.40 2.39 1sufA1 GLN 206 HG3 0.01 0.03 -0.22 -0.04 2.39 2.16 1sufA1 GLN 206 HE21 0.00 0.04 -0.04 -0.04 6.97 6.94 1sufA1 GLN 206 HE22 0.01 -0.11 -0.00 -0.04 7.69 7.54 1sufA1 ASN 207 H 0.01 0.01 -0.29 -0.55 8.53 7.71 1sufA1 ASN 207 HA 0.01 0.14 0.35 -0.75 4.76 4.51 1sufA1 ASN 207 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1sufA1 ASN 207 HB3 0.00 -0.01 0.07 -0.04 2.79 2.81 1sufA1 ASN 207 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1sufA1 ASN 207 HD22 -0.01 -0.08 -0.04 -0.04 7.74 7.57 1sufA1 LEU 208 H 0.00 0.52 -0.13 -0.55 8.37 8.22 1sufA1 LEU 208 HA 0.01 0.05 0.38 -0.75 4.35 4.03 1sufA1 LEU 208 HB2 0.00 0.03 0.10 -0.04 1.64 1.74 1sufA1 LEU 208 HB3 0.01 0.01 -0.14 -0.04 1.64 1.48 1sufA1 LEU 208 HG -0.00 -0.12 -0.10 -0.04 1.64 1.38 1sufA1 LEU 208 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.70 1sufA1 LEU 208 HD23 0.01 0.05 -0.10 -0.04 0.89 0.81 1sufA1 LEU 209 H 0.01 0.59 -0.16 -0.55 8.37 8.27 1sufA1 LEU 209 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 1sufA1 LEU 209 HB2 0.02 0.08 0.12 -0.04 1.64 1.83 1sufA1 LEU 209 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 1sufA1 LEU 209 HG 0.01 0.07 0.08 -0.04 1.64 1.76 1sufA1 LEU 209 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1sufA1 LEU 209 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 1sufA1 LEU 210 H 0.02 0.57 -0.14 -0.55 8.37 8.27 1sufA1 LEU 210 HA 0.02 0.03 0.45 -0.75 4.35 4.10 1sufA1 LEU 210 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1sufA1 LEU 210 HB3 0.03 0.08 0.00 -0.04 1.64 1.72 1sufA1 LEU 210 HG 0.01 0.02 0.06 -0.04 1.64 1.69 1sufA1 LEU 210 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 1sufA1 LEU 210 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1sufA1 GLY 211 H 0.02 0.45 -0.18 -0.55 8.43 8.17 1sufA1 GLY 211 HA2 0.03 0.05 0.44 -0.51 4.01 4.03 1sufA1 GLY 211 HA3 0.02 0.04 0.30 -0.51 4.01 3.85 1sufA1 GLY 212 H 0.03 0.49 -0.12 -0.55 8.43 8.28 1sufA1 GLY 212 HA2 0.05 -0.05 0.47 -0.51 4.01 3.96 1sufA1 GLY 212 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 1sufA1 LEU 213 H 0.05 0.62 -0.09 -0.55 8.37 8.41 1sufA1 LEU 213 HA 0.09 -0.04 0.39 -0.75 4.35 4.03 1sufA1 LEU 213 HB2 0.04 0.15 0.12 -0.04 1.64 1.91 1sufA1 LEU 213 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1sufA1 LEU 213 HG 0.04 0.22 0.05 -0.04 1.64 1.91 1sufA1 LEU 213 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 1sufA1 LEU 213 HD23 0.07 -0.04 -0.06 -0.04 0.89 0.82 1sufA1 ARG 214 H 0.05 0.54 -0.15 -0.55 8.46 8.35 1sufA1 ARG 214 HA 0.05 0.23 0.50 -0.75 4.34 4.36 1sufA1 ARG 214 HB2 0.05 0.09 0.12 -0.04 1.90 2.11 1sufA1 ARG 214 HB3 0.04 0.06 0.16 -0.04 1.80 2.03 1sufA1 ARG 214 HG2 0.05 -0.19 -0.24 -0.04 1.67 1.25 1sufA1 ARG 214 HG3 0.04 0.13 -0.27 -0.04 1.67 1.53 1sufA1 ARG 214 HD2 0.06 -0.09 -0.25 -0.04 3.22 2.89 1sufA1 ARG 214 HD3 0.05 0.27 -0.15 -0.04 3.22 3.34 1sufA1 CYS 215 H 0.06 0.63 -0.11 -0.55 8.50 8.53 1sufA1 CYS 215 HA 0.06 -0.06 0.43 -0.75 4.58 4.26 1sufA1 CYS 215 HB2 0.04 0.11 0.07 -0.04 2.97 3.16 1sufA1 CYS 215 HB3 0.06 0.07 0.07 -0.04 2.97 3.13 1sufA1 SER 216 H 0.11 0.64 -0.26 -0.55 8.46 8.40 1sufA1 SER 216 HA 0.22 -0.12 0.49 -0.75 4.49 4.33 1sufA1 SER 216 HB2 0.26 -0.03 0.11 -0.04 3.95 4.25 1sufA1 SER 216 HB3 0.15 0.09 0.09 -0.04 3.93 4.22 1sufA1 LEU 217 H 0.09 0.56 -0.21 -0.55 8.37 8.27 1sufA1 LEU 217 HA -0.03 -0.03 0.59 -0.75 4.35 4.12 1sufA1 LEU 217 HB2 0.02 0.25 0.21 -0.04 1.64 2.08 1sufA1 LEU 217 HB3 -0.03 -0.09 0.08 -0.04 1.64 1.56 1sufA1 LEU 217 HG 0.07 0.13 0.03 -0.04 1.64 1.83 1sufA1 LEU 217 HD13 0.02 0.08 -0.06 -0.04 0.93 0.93 1sufA1 LEU 217 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1sufA1 ALA 218 H 0.04 0.46 -0.17 -0.55 8.40 8.19 1sufA1 ALA 218 HA -0.04 0.00 0.57 -0.75 4.34 4.12 1sufA1 ALA 218 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1sufA1 ASP 219 H 0.12 0.52 -0.16 -0.55 8.40 8.34 1sufA1 ASP 219 HA 0.15 -0.05 0.55 -0.75 4.63 4.52 1sufA1 ASP 219 HB2 0.24 -0.00 0.12 -0.04 2.71 3.03 1sufA1 ASP 219 HB3 0.44 0.31 0.15 -0.04 2.70 3.57 1sufA1 LEU 220 H -0.14 0.61 -0.06 -0.55 8.37 8.23 1sufA1 LEU 220 HA -0.87 -0.10 0.38 -0.75 4.35 3.01 1sufA1 LEU 220 HB2 -1.77 -0.02 0.09 -0.04 1.64 -0.10 1sufA1 LEU 220 HB3 -0.46 0.17 0.19 -0.04 1.64 1.49 1sufA1 LEU 220 HG -0.39 0.08 -0.25 -0.04 1.64 1.04 1sufA1 LEU 220 HD13 -1.27 -0.04 0.01 -0.04 0.93 -0.41 1sufA1 LEU 220 HD23 -0.40 0.03 -0.04 -0.04 0.89 0.43 1sufA1 ALA 221 H -0.14 0.61 -0.24 -0.55 8.40 8.08 1sufA1 ALA 221 HA 0.00 0.23 0.38 -0.75 4.34 4.20 1sufA1 ALA 221 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.27 1sufA1 GLY 222 H -0.07 0.52 -0.19 -0.55 8.43 8.15 1sufA1 GLY 222 HA2 -0.13 0.00 0.44 -0.51 4.01 3.82 1sufA1 GLY 222 HA3 0.01 -0.01 0.18 -0.51 4.01 3.68 1sufA1 CYS 223 H -0.09 0.69 -0.07 -0.55 8.50 8.48 1sufA1 CYS 223 HA -0.17 -0.15 0.54 -0.75 4.58 4.05 1sufA1 CYS 223 HB2 -0.15 0.24 0.23 -0.04 2.97 3.25 1sufA1 CYS 223 HB3 -0.07 0.09 0.18 -0.04 2.97 3.13 1sufA1 TYR 224 H 0.02 0.77 -0.00 -0.55 8.29 8.53 1sufA1 TYR 224 HA 0.01 -0.07 0.43 -0.75 4.56 4.17 1sufA1 TYR 224 HB2 -0.08 0.13 0.17 -0.04 3.06 3.24 1sufA1 TYR 224 HB3 0.23 0.10 0.12 -0.04 2.98 3.40 1sufA1 TYR 224 HD2 0.10 -0.05 -0.04 -0.04 7.15 7.12 1sufA1 TYR 224 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1sufA1 MET 225 H -0.11 0.73 -0.08 -0.55 8.47 8.47 1sufA1 MET 225 HA -0.57 0.03 0.52 -0.75 4.52 3.75 1sufA1 MET 225 HB2 -1.13 0.10 0.14 -0.04 2.15 1.22 1sufA1 MET 225 HB3 -0.39 0.02 0.17 -0.04 2.03 1.79 1sufA1 MET 225 HG2 -0.48 -0.07 -0.13 -0.04 2.63 1.91 1sufA1 MET 225 HG3 -1.68 0.01 0.04 -0.04 2.56 0.88 1sufA1 MET 225 HE3 -0.73 0.05 -0.01 -0.04 2.10 1.37 1sufA1 GLY 226 H -0.08 0.63 -0.15 -0.55 8.43 8.28 1sufA1 GLY 226 HA2 0.07 -0.01 0.46 -0.51 4.01 4.02 1sufA1 GLY 226 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1sufA1 THR 227 H -0.01 0.64 -0.07 -0.55 8.28 8.29 1sufA1 THR 227 HA 0.05 -0.05 0.48 -0.75 4.39 4.11 1sufA1 THR 227 HB -0.10 0.18 0.10 -0.04 4.32 4.46 1sufA1 THR 227 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1sufA1 ASP 228 H 0.12 0.67 -0.12 -0.55 8.40 8.52 1sufA1 ASP 228 HA 0.14 -0.00 0.35 -0.75 4.63 4.36 1sufA1 ASP 228 HB2 0.38 0.12 0.20 -0.04 2.71 3.37 1sufA1 ASP 228 HB3 0.34 -0.03 -0.07 -0.04 2.70 2.90 1sufA1 LEU 229 H 0.06 0.65 -0.10 -0.55 8.37 8.42 1sufA1 LEU 229 HA 0.05 0.04 0.36 -0.75 4.35 4.04 1sufA1 LEU 229 HB2 0.02 0.03 0.10 -0.04 1.64 1.74 1sufA1 LEU 229 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.47 1sufA1 LEU 229 HG -0.06 0.14 0.07 -0.04 1.64 1.75 1sufA1 LEU 229 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.63 1sufA1 LEU 229 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1sufA1 ALA 230 H 0.10 0.60 -0.07 -0.55 8.40 8.48 1sufA1 ALA 230 HA 0.18 -0.03 0.50 -0.75 4.34 4.24 1sufA1 ALA 230 HB3 0.22 -0.01 0.13 -0.04 1.41 1.71 1sufA1 ASP 231 H 0.08 0.63 -0.21 -0.55 8.40 8.35 1sufA1 ASP 231 HA 0.07 0.18 0.19 -0.75 4.63 4.32 1sufA1 ASP 231 HB2 0.06 0.17 0.14 -0.04 2.71 3.04 1sufA1 ASP 231 HB3 0.04 -0.11 -0.08 -0.04 2.70 2.51 1sufA1 ILE 232 H 0.04 0.55 -0.09 -0.55 8.25 8.20 1sufA1 ILE 232 HA 0.02 -0.02 0.56 -0.75 4.18 3.99 1sufA1 ILE 232 HB -0.00 0.14 0.19 -0.04 1.89 2.17 1sufA1 ILE 232 HG12 0.06 -0.08 -0.02 -0.04 1.49 1.41 1sufA1 ILE 232 HG13 0.07 0.18 0.03 -0.04 1.21 1.45 1sufA1 ILE 232 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1sufA1 ILE 232 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.85 1sufA1 LEU 233 H -0.16 0.52 -0.12 -0.55 8.37 8.07 1sufA1 LEU 233 HA -0.23 0.21 0.59 -0.75 4.35 4.17 1sufA1 LEU 233 HB2 -0.79 0.04 0.16 -0.04 1.64 1.01 1sufA1 LEU 233 HB3 -1.42 -0.04 0.01 -0.04 1.64 0.15 1sufA1 LEU 233 HG -0.19 -0.01 0.03 -0.04 1.64 1.43 1sufA1 LEU 233 HD13 -0.20 -0.03 -0.06 -0.04 0.93 0.60 1sufA1 LEU 233 HD23 -0.14 0.02 -0.06 -0.04 0.89 0.68 1sufA1 PHE 234 H -0.04 0.44 -0.08 -0.55 8.34 8.11 1sufA1 PHE 234 HA 0.08 0.21 0.85 -0.75 4.62 5.01 1sufA1 PHE 234 HB2 0.05 0.10 0.03 -0.04 3.15 3.29 1sufA1 PHE 234 HB3 0.09 -0.02 0.08 -0.04 3.06 3.17 1sufA1 PHE 234 HD2 0.08 0.06 -0.02 -0.04 7.28 7.36 1sufA1 PHE 234 HE2 0.14 -0.06 -0.12 -0.04 7.38 7.31 1sufA1 PHE 234 HZ 0.25 -0.07 -0.11 -0.04 7.32 7.35 1sufA1 GLY 235 H 0.06 0.25 -0.04 -0.55 8.43 8.16 1sufA1 GLY 235 HA2 0.04 -0.10 0.34 -0.51 4.01 3.78 1sufA1 GLY 235 HA3 0.05 0.22 0.65 -0.51 4.01 4.41 1sufA1 THR 236 H 0.02 0.04 0.13 -0.55 8.28 7.92 1sufA1 THR 236 HA 0.01 0.03 0.61 -0.75 4.39 4.29 1sufA1 THR 236 HB 0.01 0.03 0.12 -0.04 4.32 4.44 1sufA1 THR 236 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 1sufA1 PRO 237 HA -0.08 0.18 0.50 -0.51 4.44 4.52 1sufA1 PRO 237 HB2 -0.07 -0.18 -0.06 -0.04 2.28 1.93 1sufA1 PRO 237 HB3 -0.11 0.20 0.02 -0.04 2.02 2.08 1sufA1 PRO 237 HG2 -0.05 -0.13 0.00 -0.04 2.03 1.82 1sufA1 PRO 237 HG3 -0.07 0.10 -0.08 -0.04 2.03 1.94 1sufA1 PRO 237 HD2 -0.01 -0.07 0.22 -0.04 3.68 3.77 1sufA1 PRO 237 HD3 -0.00 0.21 0.27 -0.04 3.65 4.08 1sufA1 ALA 238 H -0.10 0.29 0.29 -0.55 8.40 8.33 1sufA1 ALA 238 HA -0.10 0.07 0.74 -0.75 4.34 4.30 1sufA1 ALA 238 HB3 -0.06 0.00 0.09 -0.04 1.41 1.41 1sufA1 PRO 239 HA -0.46 0.26 0.55 -0.51 4.44 4.28 1sufA1 PRO 239 HB2 -0.13 0.01 0.07 -0.04 2.28 2.19 1sufA1 PRO 239 HB3 -0.35 0.03 0.06 -0.04 2.02 1.71 1sufA1 PRO 239 HG2 -0.08 0.06 0.04 -0.04 2.03 2.01 1sufA1 PRO 239 HG3 -0.54 -0.02 -0.05 -0.04 2.03 1.38 1sufA1 PRO 239 HD2 -0.09 0.10 0.20 -0.04 3.68 3.85 1sufA1 PRO 239 HD3 -0.13 0.04 0.23 -0.04 3.65 3.75 1sufA1 VAL 240 H -0.20 0.43 0.31 -0.55 8.24 8.23 1sufA1 VAL 240 HA -0.07 0.18 0.85 -0.75 4.13 4.34 1sufA1 VAL 240 HB -0.05 0.02 -0.04 -0.04 2.12 2.00 1sufA1 VAL 240 HG13 -0.09 0.09 -0.23 -0.04 0.97 0.70 1sufA1 VAL 240 HG23 -0.10 0.00 -0.27 -0.04 0.95 0.54 1sufA1 VAL 241 H -0.02 0.26 0.20 -0.55 8.24 8.13 1sufA1 VAL 241 HA 0.01 0.26 1.10 -0.75 4.13 4.74 1sufA1 VAL 241 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 1sufA1 VAL 241 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1sufA1 VAL 241 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1sufA1 THR 242 H 0.02 0.68 0.32 -0.55 8.28 8.76 1sufA1 THR 242 HA 0.01 0.15 0.59 -0.75 4.39 4.38 1sufA1 THR 242 HB 0.00 0.11 -0.23 -0.04 4.32 4.16 1sufA1 THR 242 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.98 1sufA1 GLU 243 H 0.02 0.26 0.23 -0.55 8.60 8.56 1sufA1 GLU 243 HA 0.02 0.27 1.03 -0.75 4.29 4.85 1sufA1 GLU 243 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 1sufA1 GLU 243 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1sufA1 GLU 243 HG2 0.01 0.04 -0.09 -0.04 2.34 2.27 1sufA1 GLU 243 HG3 0.01 -0.07 -0.42 -0.04 2.34 1.82 1sufA1 SER 244 H 0.02 0.47 0.32 -0.55 8.46 8.72 1sufA1 SER 244 HA 0.03 0.34 0.82 -0.75 4.49 4.93 1sufA1 SER 244 HB2 0.10 -0.10 0.02 -0.04 3.95 3.93 1sufA1 SER 244 HB3 0.07 -0.01 -0.24 -0.04 3.93 3.71 1sufA1 ASN 245 H 0.01 0.43 0.21 -0.55 8.53 8.63 1sufA1 ASN 245 HA 0.00 0.07 0.41 -0.75 4.76 4.49 1sufA1 ASN 245 HB2 -0.01 -0.01 -0.16 -0.04 2.88 2.67 1sufA1 ASN 245 HB3 -0.01 0.27 0.33 -0.04 2.79 3.34 1sufA1 ASN 245 HD21 -0.05 -0.29 0.05 -0.04 7.03 6.70 1sufA1 ASN 245 HD22 -0.07 0.19 -0.01 -0.04 7.74 7.82 1sufA1 LEU 246 H -0.01 0.01 0.23 -0.55 8.37 8.05 1sufA1 LEU 246 HA -0.01 0.01 0.22 -0.75 4.35 3.80 1sufA1 LEU 246 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 1sufA1 LEU 246 HB3 -0.00 0.08 0.10 -0.04 1.64 1.78 1sufA1 LEU 246 HG 0.00 -0.13 0.06 -0.04 1.64 1.53 1sufA1 LEU 246 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1sufA1 LEU 246 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1sufA1 GLY 247 H -0.01 0.39 -0.17 -0.55 8.43 8.09 1sufA1 GLY 247 HA2 -0.00 0.17 0.41 -0.51 4.01 4.08 1sufA1 GLY 247 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.59 1sufA1 VAL 248 H -0.01 0.40 -0.49 -0.55 8.24 7.60 1sufA1 VAL 248 HA -0.00 0.10 0.47 -0.75 4.13 3.94 1sufA1 VAL 248 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 1sufA1 VAL 248 HG13 -0.00 0.03 -0.31 -0.04 0.97 0.65 1sufA1 VAL 248 HG23 -0.02 0.02 -0.38 -0.04 0.95 0.53 1sufA1 LEU 249 H -0.01 0.42 -0.22 -0.55 8.37 8.01 1sufA1 LEU 249 HA -0.00 0.02 0.43 -0.75 4.35 4.04 1sufA1 LEU 249 HB2 0.00 0.09 0.01 -0.04 1.64 1.70 1sufA1 LEU 249 HB3 0.01 0.01 -0.12 -0.04 1.64 1.49 1sufA1 LEU 249 HG -0.01 -0.07 -0.02 -0.04 1.64 1.50 1sufA1 LEU 249 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1sufA1 LEU 249 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1sufA1 LYS 250 H 0.01 0.20 0.02 -0.55 8.42 8.11 1sufA1 LYS 250 HA 0.02 0.20 0.82 -0.75 4.32 4.61 1sufA1 LYS 250 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 1sufA1 LYS 250 HB3 0.01 -0.07 -0.05 -0.04 1.79 1.64 1sufA1 LYS 250 HG2 0.00 0.06 -0.19 -0.04 1.46 1.30 1sufA1 LYS 250 HG3 -0.00 0.15 -0.46 -0.04 1.46 1.11 1sufA1 LYS 250 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.48 1sufA1 LYS 250 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 1sufA1 LYS 250 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 1sufA1 LYS 250 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.94 1sufA1 ALA 251 H 0.03 0.19 0.08 -0.55 8.40 8.15 1sufA1 ALA 251 HA 0.06 0.12 0.33 -0.75 4.34 4.09 1sufA1 ALA 251 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 1sufA1 ASP 252 H 0.06 -0.02 -0.34 -0.55 8.40 7.55 1sufA1 ASP 252 HA 0.22 0.26 0.56 -0.75 4.63 4.92 1sufA1 ASP 252 HB2 0.07 0.04 0.15 -0.04 2.71 2.93 1sufA1 ASP 252 HB3 0.07 0.01 0.02 -0.04 2.70 2.77 1sufA1 ALA 253 H 0.08 0.42 -0.40 -0.55 8.40 7.95 1sufA1 ALA 253 HA -0.19 -0.02 0.96 -0.75 4.34 4.33 1sufA1 ALA 253 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.23 1sufA1 VAL 254 H -0.30 0.49 0.29 -0.55 8.24 8.18 1sufA1 VAL 254 HA -0.00 0.19 0.76 -0.75 4.13 4.32 1sufA1 VAL 254 HB -0.14 -0.12 0.19 -0.04 2.12 2.00 1sufA1 VAL 254 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 1sufA1 VAL 254 HG23 -0.43 0.02 0.01 -0.04 0.95 0.51 1sufA1 ASN 255 H 0.08 0.33 0.18 -0.55 8.53 8.57 1sufA1 ASN 255 HA -0.01 0.27 0.82 -0.75 4.76 5.10 1sufA1 ASN 255 HB2 0.03 0.17 0.31 -0.04 2.88 3.35 1sufA1 ASN 255 HB3 0.01 -0.10 -0.02 -0.04 2.79 2.63 1sufA1 ASN 255 HD21 0.06 0.32 -0.03 -0.04 7.03 7.34 1sufA1 ASN 255 HD22 0.07 0.42 0.18 -0.04 7.74 8.37 1sufA1 VAL 256 H -0.02 0.68 0.21 -0.55 8.24 8.57 1sufA1 VAL 256 HA -0.01 0.21 0.93 -0.75 4.13 4.51 1sufA1 VAL 256 HB -0.03 -0.02 0.00 -0.04 2.12 2.04 1sufA1 VAL 256 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 1sufA1 VAL 256 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.58 1sufA1 ALA 257 H -0.01 0.63 0.26 -0.55 8.40 8.74 1sufA1 ALA 257 HA -0.04 0.35 0.95 -0.75 4.34 4.85 1sufA1 ALA 257 HB3 -0.03 -0.04 -0.05 -0.04 1.41 1.25 1sufA1 VAL 258 H -0.04 0.63 0.32 -0.55 8.24 8.60 1sufA1 VAL 258 HA -0.04 0.26 0.91 -0.75 4.13 4.51 1sufA1 VAL 258 HB -0.08 -0.13 -0.08 -0.04 2.12 1.80 1sufA1 VAL 258 HG13 -0.08 0.04 -0.11 -0.04 0.97 0.78 1sufA1 VAL 258 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1sufA1 HIS 259 H 0.02 0.78 0.24 -0.55 8.41 8.91 1sufA1 HIS 259 HA -0.08 0.18 0.79 -0.75 4.63 4.77 1sufA1 HIS 259 HB2 -0.05 0.05 -0.38 -0.04 3.26 2.84 1sufA1 HIS 259 HB3 -0.04 0.10 -0.19 -0.04 3.20 3.02 1sufA1 HIS 259 HD2 -0.01 0.10 -0.18 -0.04 6.97 6.84 1sufA1 HIS 259 HE1 0.02 0.01 -0.09 -0.04 7.75 7.65 1sufA1 GLY 260 H 0.23 0.17 0.19 -0.55 8.43 8.47 1sufA1 GLY 260 HA2 0.01 0.30 0.35 -0.51 4.01 4.17 1sufA1 GLY 260 HA3 -0.09 -0.05 1.03 -0.51 4.01 4.39 1sufA1 HIS 261 H -0.10 0.02 0.29 -0.55 8.41 8.08 1sufA1 HIS 261 HA 0.07 0.01 1.08 -0.75 4.63 5.04 1sufA1 HIS 261 HB2 0.14 0.13 0.15 -0.04 3.26 3.64 1sufA1 HIS 261 HB3 0.37 0.02 -0.04 -0.04 3.20 3.52 1sufA1 HIS 261 HD2 0.19 -0.06 0.09 -0.04 6.97 7.14 1sufA1 HIS 261 HE1 0.03 0.01 -0.11 -0.04 7.75 7.64 1sufA1 ASN 262 H -0.26 0.03 0.21 -0.55 8.53 7.96 1sufA1 ASN 262 HA -0.27 0.33 0.76 -0.75 4.76 4.82 1sufA1 ASN 262 HB2 -0.32 0.00 0.11 -0.04 2.88 2.64 1sufA1 ASN 262 HB3 -0.28 -0.02 0.16 -0.04 2.79 2.60 1sufA1 ASN 262 HD21 -0.21 0.21 0.10 -0.04 7.03 7.09 1sufA1 ASN 262 HD22 -0.10 -0.07 0.09 -0.04 7.74 7.62 1sufA1 PRO 263 HA -0.23 -0.03 0.38 -0.51 4.44 4.06 1sufA1 PRO 263 HB2 -0.71 0.16 -0.01 -0.04 2.28 1.68 1sufA1 PRO 263 HB3 -0.18 0.06 0.07 -0.04 2.02 1.93 1sufA1 PRO 263 HG2 0.20 0.08 0.05 -0.04 2.03 2.33 1sufA1 PRO 263 HG3 0.12 0.09 0.08 -0.04 2.03 2.29 1sufA1 PRO 263 HD2 -0.06 0.08 0.26 -0.04 3.68 3.92 1sufA1 PRO 263 HD3 0.04 0.22 0.29 -0.04 3.65 4.17 1sufA1 VAL 264 H -0.12 0.05 -0.38 -0.55 8.24 7.25 1sufA1 VAL 264 HA 0.42 0.16 0.35 -0.75 4.13 4.30 1sufA1 VAL 264 HB -0.31 -0.10 -0.02 -0.04 2.12 1.64 1sufA1 VAL 264 HG13 0.07 0.03 -0.14 -0.04 0.97 0.88 1sufA1 VAL 264 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.81 1sufA1 LEU 265 H -0.19 0.18 -0.29 -0.55 8.37 7.53 1sufA1 LEU 265 HA -0.57 0.18 0.62 -0.75 4.35 3.83 1sufA1 LEU 265 HB2 -0.44 -0.01 -0.00 -0.04 1.64 1.14 1sufA1 LEU 265 HB3 -0.29 -0.02 0.12 -0.04 1.64 1.40 1sufA1 LEU 265 HG -0.34 0.01 -0.35 -0.04 1.64 0.92 1sufA1 LEU 265 HD13 -0.98 0.02 -0.08 -0.04 0.93 -0.15 1sufA1 LEU 265 HD23 -0.27 -0.02 -0.21 -0.04 0.89 0.35 1sufA1 SER 266 H -0.21 0.22 0.02 -0.55 8.46 7.94 1sufA1 SER 266 HA -0.15 0.06 0.19 -0.75 4.49 3.83 1sufA1 SER 266 HB2 -0.11 0.10 -0.11 -0.04 3.95 3.79 1sufA1 SER 266 HB3 -0.14 -0.11 -0.10 -0.04 3.93 3.54 1sufA1 ASP 267 H -0.30 0.53 -0.19 -0.55 8.40 7.88 1sufA1 ASP 267 HA -0.16 0.05 0.26 -0.75 4.63 4.03 1sufA1 ASP 267 HB2 -0.81 -0.05 0.10 -0.04 2.71 1.90 1sufA1 ASP 267 HB3 -0.56 0.06 -0.02 -0.04 2.70 2.14 1sufA1 ILE 268 H -0.09 0.22 -0.35 -0.55 8.25 7.49 1sufA1 ILE 268 HA -0.06 0.09 0.57 -0.75 4.18 4.02 1sufA1 ILE 268 HB 0.11 0.13 0.11 -0.04 1.89 2.19 1sufA1 ILE 268 HG12 0.11 0.03 0.02 -0.04 1.49 1.61 1sufA1 ILE 268 HG13 0.17 -0.05 0.03 -0.04 1.21 1.31 1sufA1 ILE 268 HG23 0.10 -0.03 -0.19 -0.04 0.93 0.77 1sufA1 ILE 268 HD13 -0.30 0.00 -0.03 -0.04 0.88 0.51 1sufA1 ILE 269 H -0.10 0.43 -0.13 -0.55 8.25 7.90 1sufA1 ILE 269 HA -0.04 0.01 0.38 -0.75 4.18 3.78 1sufA1 ILE 269 HB -0.10 0.09 0.07 -0.04 1.89 1.91 1sufA1 ILE 269 HG12 -0.18 0.12 -0.11 -0.04 1.49 1.29 1sufA1 ILE 269 HG13 -0.12 -0.06 -0.12 -0.04 1.21 0.87 1sufA1 ILE 269 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 1sufA1 ILE 269 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 1sufA1 VAL 270 H -0.11 0.47 -0.30 -0.55 8.24 7.75 1sufA1 VAL 270 HA -0.09 0.01 0.35 -0.75 4.13 3.65 1sufA1 VAL 270 HB -0.21 0.15 0.13 -0.04 2.12 2.14 1sufA1 VAL 270 HG13 -0.24 0.01 -0.15 -0.04 0.97 0.54 1sufA1 VAL 270 HG23 -0.07 0.00 -0.04 -0.04 0.95 0.80 1sufA1 SER 271 H -0.12 0.39 -0.09 -0.55 8.46 8.10 1sufA1 SER 271 HA -0.11 0.11 0.54 -0.75 4.49 4.28 1sufA1 SER 271 HB2 -0.09 0.04 0.19 -0.04 3.95 4.05 1sufA1 SER 271 HB3 -0.07 -0.04 0.01 -0.04 3.93 3.80 1sufA1 VAL 272 H -0.06 0.65 -0.07 -0.55 8.24 8.22 1sufA1 VAL 272 HA -0.04 0.04 0.60 -0.75 4.13 3.98 1sufA1 VAL 272 HB -0.02 0.09 0.08 -0.04 2.12 2.23 1sufA1 VAL 272 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1sufA1 VAL 272 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.93 1sufA1 SER 273 H -0.05 0.62 -0.19 -0.55 8.46 8.29 1sufA1 SER 273 HA -0.04 -0.03 0.34 -0.75 4.49 4.01 1sufA1 SER 273 HB2 -0.05 -0.08 0.00 -0.04 3.95 3.78 1sufA1 SER 273 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 1sufA1 LYS 274 H -0.06 0.34 -0.38 -0.55 8.42 7.77 1sufA1 LYS 274 HA -0.04 0.04 0.57 -0.75 4.32 4.13 1sufA1 LYS 274 HB2 -0.05 0.24 0.18 -0.04 1.87 2.20 1sufA1 LYS 274 HB3 -0.04 -0.06 0.00 -0.04 1.79 1.66 1sufA1 LYS 274 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.43 1sufA1 LYS 274 HG3 -0.06 0.10 0.11 -0.04 1.46 1.57 1sufA1 LYS 274 HD2 -0.06 -0.00 0.10 -0.04 1.69 1.68 1sufA1 LYS 274 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 1sufA1 LYS 274 HE2 -0.06 0.00 0.02 -0.04 2.99 2.92 1sufA1 LYS 274 HE3 -0.11 0.02 -0.03 -0.04 2.99 2.83 1sufA1 GLU 275 H -0.04 0.38 -0.12 -0.55 8.60 8.28 1sufA1 GLU 275 HA -0.03 0.06 0.59 -0.75 4.29 4.16 1sufA1 GLU 275 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1sufA1 GLU 275 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 1sufA1 GLU 275 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 1sufA1 GLU 275 HG3 -0.03 0.30 0.22 -0.04 2.34 2.78 1sufA1 MET 276 H -0.03 0.35 -0.47 -0.55 8.47 7.77 1sufA1 MET 276 HA -0.03 0.07 0.61 -0.75 4.52 4.42 1sufA1 MET 276 HB2 -0.03 0.14 0.05 -0.04 2.15 2.28 1sufA1 MET 276 HB3 -0.03 -0.04 0.06 -0.04 2.03 1.97 1sufA1 MET 276 HG2 -0.02 -0.06 0.03 -0.04 2.63 2.54 1sufA1 MET 276 HG3 -0.02 0.01 -0.08 -0.04 2.56 2.42 1sufA1 MET 276 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.92 1sufA1 GLU 277 H -0.03 0.45 -0.42 -0.55 8.60 8.04 1sufA1 GLU 277 HA -0.05 -0.04 0.46 -0.75 4.29 3.90 1sufA1 GLU 277 HB2 -0.04 0.10 0.19 -0.04 2.09 2.30 1sufA1 GLU 277 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 1sufA1 GLU 277 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.04 1sufA1 GLU 277 HG3 -0.04 -0.02 0.12 -0.04 2.34 2.36 1sufA1 ASN 278 H -0.03 0.23 -0.15 -0.55 8.53 8.04 1sufA1 ASN 278 HA -0.03 0.13 0.37 -0.75 4.76 4.47 1sufA1 ASN 278 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 1sufA1 ASN 278 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.75 1sufA1 ASN 278 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1sufA1 ASN 278 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 1sufA1 GLU 279 H -0.03 0.11 -0.27 -0.55 8.60 7.87 1sufA1 GLU 279 HA -0.01 0.06 0.50 -0.75 4.29 4.09 1sufA1 GLU 279 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 1sufA1 GLU 279 HB3 -0.02 0.11 0.04 -0.04 1.99 2.08 1sufA1 GLU 279 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1sufA1 GLU 279 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1sufA1 ALA 280 H -0.05 0.44 -0.24 -0.55 8.40 8.01 1sufA1 ALA 280 HA -0.08 0.05 0.44 -0.75 4.34 4.00 1sufA1 ALA 280 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 1sufA1 ARG 281 H -0.05 0.41 -0.22 -0.55 8.46 8.04 1sufA1 ARG 281 HA -0.06 0.38 0.44 -0.75 4.34 4.35 1sufA1 ARG 281 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.94 1sufA1 ARG 281 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1sufA1 ARG 281 HG2 -0.05 0.17 -0.09 -0.04 1.67 1.67 1sufA1 ARG 281 HG3 -0.05 0.05 -0.13 -0.04 1.67 1.50 1sufA1 ARG 281 HD2 -0.03 -0.11 -0.06 -0.04 3.22 2.98 1sufA1 ARG 281 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1sufA1 ALA 282 H -0.02 0.47 -0.26 -0.55 8.40 8.05 1sufA1 ALA 282 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1sufA1 ALA 282 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1sufA1 ALA 283 H -0.01 0.27 -0.58 -0.55 8.40 7.54 1sufA1 ALA 283 HA 0.06 0.08 0.61 -0.75 4.34 4.33 1sufA1 ALA 283 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1sufA1 GLY 284 H 0.03 0.42 -0.40 -0.55 8.43 7.93 1sufA1 GLY 284 HA2 0.07 0.00 0.27 -0.51 4.01 3.85 1sufA1 GLY 284 HA3 0.17 0.10 0.61 -0.51 4.01 4.39 1sufA1 ALA 285 H -0.11 0.28 -0.04 -0.55 8.40 7.98 1sufA1 ALA 285 HA -0.20 0.33 0.74 -0.75 4.34 4.46 1sufA1 ALA 285 HB3 -0.95 -0.04 0.00 -0.04 1.41 0.37 1sufA1 THR 286 H -0.13 0.52 0.31 -0.55 8.28 8.44 1sufA1 THR 286 HA -0.04 0.12 0.63 -0.75 4.39 4.34 1sufA1 THR 286 HB -0.03 -0.04 0.02 -0.04 4.32 4.23 1sufA1 THR 286 HG23 -0.00 0.06 -0.02 -0.04 1.22 1.22 1sufA1 GLY 287 H -0.17 0.16 -0.08 -0.55 8.43 7.79 1sufA1 GLY 287 HA2 -0.10 0.07 0.24 -0.51 4.01 3.72 1sufA1 GLY 287 HA3 -0.07 0.14 0.47 -0.51 4.01 4.04 1sufA1 ILE 288 H -0.07 0.21 0.11 -0.55 8.25 7.95 1sufA1 ILE 288 HA -0.10 0.19 0.92 -0.75 4.18 4.44 1sufA1 ILE 288 HB -0.06 0.04 0.08 -0.04 1.89 1.91 1sufA1 ILE 288 HG12 -0.08 0.04 -0.08 -0.04 1.49 1.33 1sufA1 ILE 288 HG13 -0.08 -0.08 -0.15 -0.04 1.21 0.86 1sufA1 ILE 288 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1sufA1 ILE 288 HD13 -0.05 0.03 -0.05 -0.04 0.88 0.77 1sufA1 ASN 289 H -0.06 0.75 0.17 -0.55 8.53 8.84 1sufA1 ASN 289 HA -0.04 0.15 0.76 -0.75 4.76 4.87 1sufA1 ASN 289 HB2 -0.03 -0.02 -0.10 -0.04 2.88 2.68 1sufA1 ASN 289 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.74 1sufA1 ASN 289 HD21 -0.01 0.49 0.01 -0.04 7.03 7.48 1sufA1 ASN 289 HD22 -0.01 -0.21 0.00 -0.04 7.74 7.48 1sufA1 VAL 290 H -0.04 0.23 0.02 -0.55 8.24 7.91 1sufA1 VAL 290 HA -0.04 0.23 0.77 -0.75 4.13 4.34 1sufA1 VAL 290 HB -0.04 0.02 0.07 -0.04 2.12 2.12 1sufA1 VAL 290 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 1sufA1 VAL 290 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 1sufA1 VAL 291 H -0.04 0.64 0.40 -0.55 8.24 8.70 1sufA1 VAL 291 HA -0.03 0.38 0.82 -0.75 4.13 4.55 1sufA1 VAL 291 HB -0.04 -0.08 -0.06 -0.04 2.12 1.89 1sufA1 VAL 291 HG13 -0.02 0.05 -0.44 -0.04 0.97 0.52 1sufA1 VAL 291 HG23 -0.04 -0.03 -0.25 -0.04 0.95 0.59 1sufA1 GLY 292 H -0.05 0.55 0.35 -0.55 8.43 8.74 1sufA1 GLY 292 HA2 -0.06 0.21 0.98 -0.51 4.01 4.63 1sufA1 GLY 292 HA3 -0.06 -0.00 0.30 -0.51 4.01 3.74 1sufA1 ILE 293 H -0.09 0.74 0.41 -0.55 8.25 8.75 1sufA1 ILE 293 HA -0.30 0.37 0.87 -0.75 4.18 4.37 1sufA1 ILE 293 HB -0.40 -0.01 0.03 -0.04 1.89 1.47 1sufA1 ILE 293 HG12 -0.23 -0.05 -0.04 -0.04 1.49 1.14 1sufA1 ILE 293 HG13 -0.16 0.03 -0.51 -0.04 1.21 0.53 1sufA1 ILE 293 HG23 -0.62 -0.04 -0.13 -0.04 0.93 0.11 1sufA1 ILE 293 HD13 -0.21 0.01 -0.14 -0.04 0.88 0.50 1sufA1 CYS 294 H -0.17 0.24 0.30 -0.55 8.50 8.32 1sufA1 CYS 294 HA 0.09 -0.06 0.39 -0.75 4.58 4.26 1sufA1 CYS 294 HB2 0.17 0.11 -0.19 -0.04 2.97 3.02 1sufA1 CYS 294 HB3 0.02 -0.12 0.37 -0.04 2.97 3.20 1sufA1 CYS 295 H -0.24 0.21 0.34 -0.55 8.50 8.27 1sufA1 CYS 295 HA 0.01 0.01 0.29 -0.75 4.58 4.14 1sufA1 CYS 295 HB2 -0.72 0.16 0.35 -0.04 2.97 2.72 1sufA1 CYS 295 HB3 0.00 0.09 0.18 -0.04 2.97 3.19 1sufA1 THR 296 H -0.21 0.60 0.01 -0.55 8.28 8.14 1sufA1 THR 296 HA -0.06 0.09 0.30 -0.75 4.39 3.97 1sufA1 THR 296 HB -0.13 -0.19 -0.77 -0.04 4.32 3.19 1sufA1 THR 296 HG23 -0.07 0.07 -0.54 -0.04 1.22 0.64 1sufA1 GLY 297 H -0.05 0.33 -0.44 -0.55 8.43 7.73 1sufA1 GLY 297 HA2 -0.04 0.12 0.41 -0.51 4.01 3.99 1sufA1 GLY 297 HA3 -0.04 -0.03 0.09 -0.51 4.01 3.51 1sufA1 ASN 298 H 0.03 0.28 -0.20 -0.55 8.53 8.09 1sufA1 ASN 298 HA 0.07 0.11 0.30 -0.75 4.76 4.49 1sufA1 ASN 298 HB2 0.08 -0.05 0.12 -0.04 2.88 2.98 1sufA1 ASN 298 HB3 0.09 -0.08 -0.24 -0.04 2.79 2.52 1sufA1 ASN 298 HD21 0.09 0.22 -0.20 -0.04 7.03 7.10 1sufA1 ASN 298 HD22 0.11 -0.24 -0.14 -0.04 7.74 7.43 1sufA1 GLU 299 H -0.01 0.48 -0.20 -0.55 8.60 8.32 1sufA1 GLU 299 HA -0.02 -0.02 0.39 -0.75 4.29 3.89 1sufA1 GLU 299 HB2 -0.04 0.13 0.11 -0.04 2.09 2.25 1sufA1 GLU 299 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 1sufA1 GLU 299 HG2 0.03 0.10 0.07 -0.04 2.34 2.51 1sufA1 GLU 299 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 1sufA1 VAL 300 H -0.03 0.44 -0.19 -0.55 8.24 7.91 1sufA1 VAL 300 HA 0.03 0.12 0.57 -0.75 4.13 4.10 1sufA1 VAL 300 HB 0.08 0.06 -0.01 -0.04 2.12 2.20 1sufA1 VAL 300 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.72 1sufA1 VAL 300 HG23 -0.02 0.06 -0.09 -0.04 0.95 0.86 1sufA1 LEU 301 H -0.02 0.47 -0.24 -0.55 8.37 8.03 1sufA1 LEU 301 HA -0.02 0.14 0.51 -0.75 4.35 4.22 1sufA1 LEU 301 HB2 0.01 0.08 -0.02 -0.04 1.64 1.68 1sufA1 LEU 301 HB3 -0.02 -0.09 0.09 -0.04 1.64 1.58 1sufA1 LEU 301 HG -0.00 0.08 -0.14 -0.04 1.64 1.53 1sufA1 LEU 301 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.84 1sufA1 LEU 301 HD23 -0.06 -0.03 -0.31 -0.04 0.89 0.45 1sufA1 MET 302 H -0.10 0.52 -0.16 -0.55 8.47 8.19 1sufA1 MET 302 HA -0.18 -0.02 0.19 -0.75 4.52 3.76 1sufA1 MET 302 HB2 -0.11 0.10 0.14 -0.04 2.15 2.24 1sufA1 MET 302 HB3 -0.13 -0.01 -0.01 -0.04 2.03 1.83 1sufA1 MET 302 HG2 -0.27 0.10 0.03 -0.04 2.63 2.44 1sufA1 MET 302 HG3 -0.15 -0.23 -0.06 -0.04 2.56 2.08 1sufA1 MET 302 HE3 -0.08 0.06 -0.34 -0.04 2.10 1.70 1sufA1 ARG 303 H -0.18 0.23 -0.21 -0.55 8.46 7.74 1sufA1 ARG 303 HA -0.23 0.15 0.63 -0.75 4.34 4.14 1sufA1 ARG 303 HB2 -0.53 -0.06 0.07 -0.04 1.90 1.34 1sufA1 ARG 303 HB3 -0.66 0.10 -0.00 -0.04 1.80 1.20 1sufA1 ARG 303 HG2 -0.11 0.07 -0.15 -0.04 1.67 1.44 1sufA1 ARG 303 HG3 -0.11 -0.10 -0.01 -0.04 1.67 1.40 1sufA1 ARG 303 HD2 0.01 -0.17 -0.07 -0.04 3.22 2.95 1sufA1 ARG 303 HD3 0.06 0.30 -0.21 -0.04 3.22 3.32 1sufA1 HIS 304 H -0.16 0.26 -0.12 -0.55 8.41 7.83 1sufA1 HIS 304 HA -0.03 0.26 0.95 -0.75 4.63 5.06 1sufA1 HIS 304 HB2 -0.04 -0.00 0.05 -0.04 3.26 3.23 1sufA1 HIS 304 HB3 -0.03 0.00 0.10 -0.04 3.20 3.23 1sufA1 HIS 304 HD2 -0.07 -0.13 -0.01 -0.04 6.97 6.72 1sufA1 HIS 304 HE1 0.03 0.06 -0.01 -0.04 7.75 7.79 1sufA1 GLY 305 H -0.04 0.40 -0.01 -0.55 8.43 8.24 1sufA1 GLY 305 HA2 -0.02 -0.00 0.21 -0.51 4.01 3.69 1sufA1 GLY 305 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 1sufA1 ILE 306 H 0.03 0.20 -0.28 -0.55 8.25 7.66 1sufA1 ILE 306 HA 0.00 0.20 0.45 -0.75 4.18 4.07 1sufA1 ILE 306 HB 0.01 -0.19 -0.38 -0.04 1.89 1.29 1sufA1 ILE 306 HG12 0.06 0.06 -0.15 -0.04 1.49 1.42 1sufA1 ILE 306 HG13 0.01 -0.15 -0.12 -0.04 1.21 0.91 1sufA1 ILE 306 HG23 -0.02 0.05 -0.32 -0.04 0.93 0.60 1sufA1 ILE 306 HD13 -0.02 0.04 -0.05 -0.04 0.88 0.81 1sufA1 PRO 307 HA 0.01 0.09 0.52 -0.51 4.44 4.55 1sufA1 PRO 307 HB2 -0.00 -0.01 -0.12 -0.04 2.28 2.11 1sufA1 PRO 307 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1sufA1 PRO 307 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 1sufA1 PRO 307 HG3 -0.01 0.09 0.06 -0.04 2.03 2.14 1sufA1 PRO 307 HD2 -0.01 0.19 0.27 -0.04 3.68 4.09 1sufA1 PRO 307 HD3 -0.00 0.24 0.28 -0.04 3.65 4.13 1sufA1 ALA 308 H 0.02 0.42 0.32 -0.55 8.40 8.62 1sufA1 ALA 308 HA -0.05 -0.02 0.73 -0.75 4.34 4.24 1sufA1 ALA 308 HB3 0.05 -0.02 0.00 -0.04 1.41 1.40 1sufA1 CYS 309 H -0.11 0.50 0.31 -0.55 8.50 8.64 1sufA1 CYS 309 HA -0.05 0.24 0.51 -0.75 4.58 4.53 1sufA1 CYS 309 HB2 -0.06 0.06 -0.06 -0.04 2.97 2.87 1sufA1 CYS 309 HB3 -0.12 -0.03 0.04 -0.04 2.97 2.82 1sufA1 THR 310 H -0.27 0.39 0.24 -0.55 8.28 8.09 1sufA1 THR 310 HA -0.09 0.11 0.30 -0.75 4.39 3.96 1sufA1 THR 310 HB -0.04 0.25 -0.27 -0.04 4.32 4.22 1sufA1 THR 310 HG23 -0.09 -0.01 -0.26 -0.04 1.22 0.82 1sufA1 HIS 311 H 0.04 0.29 0.10 -0.55 8.41 8.30 1sufA1 HIS 311 HA -0.04 -0.02 0.97 -0.75 4.63 4.78 1sufA1 HIS 311 HB2 0.01 0.05 -0.08 -0.04 3.26 3.19 1sufA1 HIS 311 HB3 -0.00 -0.11 0.04 -0.04 3.20 3.08 1sufA1 HIS 311 HD2 -0.01 -0.13 -0.09 -0.04 6.97 6.69 1sufA1 HIS 311 HE1 -0.01 0.16 -0.20 -0.04 7.75 7.66 1sufA1 SER 312 H 0.08 0.11 0.20 -0.55 8.46 8.30 1sufA1 SER 312 HA 0.09 0.12 0.43 -0.75 4.49 4.38 1sufA1 SER 312 HB2 0.11 -0.02 0.08 -0.04 3.95 4.09 1sufA1 SER 312 HB3 0.10 0.08 -0.06 -0.04 3.93 4.02 1sufA1 VAL 313 H 0.04 0.10 0.20 -0.55 8.24 8.03 1sufA1 VAL 313 HA -0.14 0.06 0.27 -0.75 4.13 3.56 1sufA1 VAL 313 HB -0.08 -0.05 -0.01 -0.04 2.12 1.93 1sufA1 VAL 313 HG13 0.14 0.04 -0.02 -0.04 0.97 1.08 1sufA1 VAL 313 HG23 -0.65 0.03 -0.01 -0.04 0.95 0.28 1sufA1 SER 314 H 0.10 0.35 -0.17 -0.55 8.46 8.19 1sufA1 SER 314 HA 0.25 0.17 0.68 -0.75 4.49 4.84 1sufA1 SER 314 HB2 0.22 0.02 0.18 -0.04 3.95 4.33 1sufA1 SER 314 HB3 0.42 0.03 0.07 -0.04 3.93 4.41 1sufA1 GLN 315 H 0.01 0.52 -0.37 -0.55 8.47 8.08 1sufA1 GLN 315 HA -0.06 0.01 0.10 -0.75 4.36 3.65 1sufA1 GLN 315 HB2 -0.13 0.03 -0.06 -0.04 2.15 1.95 1sufA1 GLN 315 HB3 -0.11 -0.08 -0.03 -0.04 2.02 1.76 1sufA1 GLN 315 HG2 0.01 0.13 0.04 -0.04 2.40 2.54 1sufA1 GLN 315 HG3 0.04 0.02 -0.11 -0.04 2.39 2.30 1sufA1 GLN 315 HE21 0.20 0.45 0.24 -0.04 6.97 7.82 1sufA1 GLN 315 HE22 0.07 0.27 0.11 -0.04 7.69 8.11 1sufA1 GLU 316 H 0.04 0.12 -0.28 -0.55 8.60 7.93 1sufA1 GLU 316 HA 0.04 0.10 0.40 -0.75 4.29 4.07 1sufA1 GLU 316 HB2 0.10 -0.00 -0.03 -0.04 2.09 2.11 1sufA1 GLU 316 HB3 0.06 0.14 -0.01 -0.04 1.99 2.14 1sufA1 GLU 316 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 1sufA1 GLU 316 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 1sufA1 MET 317 H 0.09 0.41 -0.33 -0.55 8.47 8.09 1sufA1 MET 317 HA 0.07 0.10 0.32 -0.75 4.52 4.26 1sufA1 MET 317 HB2 0.08 0.09 0.08 -0.04 2.15 2.36 1sufA1 MET 317 HB3 0.06 0.05 0.04 -0.04 2.03 2.14 1sufA1 MET 317 HG2 0.25 -0.10 0.08 -0.04 2.63 2.82 1sufA1 MET 317 HG3 0.15 -0.05 0.08 -0.04 2.56 2.69 1sufA1 MET 317 HE3 0.23 -0.03 -0.13 -0.04 2.10 2.13 1sufA1 ALA 318 H 0.01 0.23 -0.35 -0.55 8.40 7.75 1sufA1 ALA 318 HA 0.00 0.10 0.43 -0.75 4.34 4.11 1sufA1 ALA 318 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 1sufA1 MET 319 H 0.02 0.19 -0.30 -0.55 8.47 7.83 1sufA1 MET 319 HA 0.02 0.07 0.39 -0.75 4.52 4.25 1sufA1 MET 319 HB2 0.03 0.11 -0.01 -0.04 2.15 2.25 1sufA1 MET 319 HB3 0.02 0.05 -0.07 -0.04 2.03 1.99 1sufA1 MET 319 HG2 0.02 0.01 -0.11 -0.04 2.63 2.52 1sufA1 MET 319 HG3 0.02 -0.05 0.02 -0.04 2.56 2.51 1sufA1 MET 319 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 1sufA1 ILE 320 H 0.03 0.16 -0.25 -0.55 8.25 7.65 1sufA1 ILE 320 HA 0.02 0.11 0.32 -0.75 4.18 3.88 1sufA1 ILE 320 HB 0.04 0.06 0.12 -0.04 1.89 2.06 1sufA1 ILE 320 HG12 0.05 0.12 -0.07 -0.04 1.49 1.56 1sufA1 ILE 320 HG13 0.06 -0.09 -0.09 -0.04 1.21 1.05 1sufA1 ILE 320 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 1sufA1 ILE 320 HD13 0.04 0.00 -0.11 -0.04 0.88 0.78 1sufA1 THR 321 H 0.02 0.22 -0.44 -0.55 8.28 7.53 1sufA1 THR 321 HA 0.01 0.18 0.44 -0.75 4.39 4.27 1sufA1 THR 321 HB 0.01 -0.04 -0.16 -0.04 4.32 4.09 1sufA1 THR 321 HG23 0.01 0.03 0.12 -0.04 1.22 1.34 1sufA1 GLY 322 H 0.01 0.39 -0.41 -0.55 8.43 7.87 1sufA1 GLY 322 HA2 0.01 0.17 0.34 -0.51 4.01 4.02 1sufA1 GLY 322 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 1sufA1 ALA 323 H 0.01 -0.04 -0.36 -0.55 8.40 7.47 1sufA1 ALA 323 HA 0.02 0.35 0.71 -0.75 4.34 4.67 1sufA1 ALA 323 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.27 1sufA1 LEU 324 H 0.02 0.11 -0.20 -0.55 8.37 7.75 1sufA1 LEU 324 HA 0.02 0.08 0.62 -0.75 4.35 4.31 1sufA1 LEU 324 HB2 0.01 0.07 -0.16 -0.04 1.64 1.53 1sufA1 LEU 324 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1sufA1 LEU 324 HG 0.01 0.07 -0.35 -0.04 1.64 1.33 1sufA1 LEU 324 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1sufA1 LEU 324 HD23 0.00 -0.06 -0.26 -0.04 0.89 0.53 1sufA1 ASP 325 H 0.04 0.37 0.31 -0.55 8.40 8.58 1sufA1 ASP 325 HA 0.04 0.19 0.37 -0.75 4.63 4.47 1sufA1 ASP 325 HB2 0.07 -0.01 0.11 -0.04 2.71 2.83 1sufA1 ASP 325 HB3 0.09 0.05 0.08 -0.04 2.70 2.88 1sufA1 ALA 326 H 0.02 0.38 0.18 -0.55 8.40 8.43 1sufA1 ALA 326 HA 0.02 0.29 0.79 -0.75 4.34 4.69 1sufA1 ALA 326 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.30 1sufA1 MET 327 H 0.01 0.76 0.19 -0.55 8.47 8.89 1sufA1 MET 327 HA 0.02 0.12 0.78 -0.75 4.52 4.68 1sufA1 MET 327 HB2 0.03 0.04 -0.17 -0.04 2.15 2.01 1sufA1 MET 327 HB3 0.04 -0.01 0.03 -0.04 2.03 2.05 1sufA1 MET 327 HG2 0.09 -0.02 -0.35 -0.04 2.63 2.31 1sufA1 MET 327 HG3 0.09 -0.03 -0.15 -0.04 2.56 2.43 1sufA1 MET 327 HE3 0.04 0.01 -0.15 -0.04 2.10 1.95 1sufA1 ILE 328 H -0.01 0.77 0.21 -0.55 8.25 8.68 1sufA1 ILE 328 HA -0.03 0.21 0.81 -0.75 4.18 4.41 1sufA1 ILE 328 HB -0.06 -0.06 0.15 -0.04 1.89 1.88 1sufA1 ILE 328 HG12 -0.03 0.07 -0.15 -0.04 1.49 1.33 1sufA1 ILE 328 HG13 -0.02 -0.01 -0.21 -0.04 1.21 0.92 1sufA1 ILE 328 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.62 1sufA1 ILE 328 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 1sufA1 LEU 329 H -0.05 0.84 0.39 -0.55 8.37 9.01 1sufA1 LEU 329 HA -0.09 0.26 0.82 -0.75 4.35 4.59 1sufA1 LEU 329 HB2 -0.03 0.05 0.05 -0.04 1.64 1.68 1sufA1 LEU 329 HB3 -0.08 -0.13 -0.15 -0.04 1.64 1.25 1sufA1 LEU 329 HG -0.01 0.19 -0.21 -0.04 1.64 1.57 1sufA1 LEU 329 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1sufA1 LEU 329 HD23 -0.08 -0.03 -0.35 -0.04 0.89 0.40 1sufA1 ASP 330 H -0.15 0.14 0.30 -0.55 8.40 8.14 1sufA1 ASP 330 HA -0.10 0.17 0.87 -0.75 4.63 4.81 1sufA1 ASP 330 HB2 -0.57 0.03 0.13 -0.04 2.71 2.26 1sufA1 ASP 330 HB3 -0.26 0.13 0.13 -0.04 2.70 2.66 1sufA1 TYR 331 H -0.23 0.07 0.37 -0.55 8.29 7.95 1sufA1 TYR 331 HA 0.01 0.16 0.57 -0.75 4.56 4.54 1sufA1 TYR 331 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1sufA1 TYR 331 HB3 0.02 0.22 0.01 -0.04 2.98 3.19 1sufA1 TYR 331 HD2 0.03 0.03 -0.16 -0.04 7.15 7.01 1sufA1 TYR 331 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 1sufA1 GLN 332 H 0.14 0.21 0.12 -0.55 8.47 8.39 1sufA1 GLN 332 HA 0.08 0.06 0.44 -0.75 4.36 4.18 1sufA1 GLN 332 HB2 -0.37 0.09 0.19 -0.04 2.15 2.02 1sufA1 GLN 332 HB3 -0.35 -0.05 0.05 -0.04 2.02 1.63 1sufA1 GLN 332 HG2 -0.09 0.06 0.02 -0.04 2.40 2.35 1sufA1 GLN 332 HG3 0.09 -0.04 -0.27 -0.04 2.39 2.13 1sufA1 GLN 332 HE21 0.02 0.18 -0.05 -0.04 6.97 7.08 1sufA1 GLN 332 HE22 -0.19 0.06 0.01 -0.04 7.69 7.52 1sufA1 CYS 333 H 0.13 0.21 0.13 -0.55 8.50 8.43 1sufA1 CYS 333 HA 0.17 0.06 0.28 -0.75 4.58 4.33 1sufA1 CYS 333 HB2 0.31 0.23 0.01 -0.04 2.97 3.47 1sufA1 CYS 333 HB3 0.19 -0.07 0.22 -0.04 2.97 3.27 1sufA1 ILE 334 H 0.01 0.03 -0.53 -0.55 8.25 7.22 1sufA1 ILE 334 HA 0.01 0.08 0.65 -0.75 4.18 4.17 1sufA1 ILE 334 HB -0.08 -0.02 -0.09 -0.04 1.89 1.67 1sufA1 ILE 334 HG12 -1.00 0.05 -0.28 -0.04 1.49 0.22 1sufA1 ILE 334 HG13 -0.43 -0.01 -0.37 -0.04 1.21 0.36 1sufA1 ILE 334 HG23 -0.06 0.04 -0.31 -0.04 0.93 0.56 1sufA1 ILE 334 HD13 -0.13 -0.03 -0.29 -0.04 0.88 0.39 1sufA1 GLN 335 H 0.11 0.15 0.06 -0.55 8.47 8.24 1sufA1 GLN 335 HA 0.02 0.14 0.51 -0.75 4.36 4.28 1sufA1 GLN 335 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 1sufA1 GLN 335 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 1sufA1 GLN 335 HG2 -0.01 0.06 0.03 -0.04 2.40 2.43 1sufA1 GLN 335 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 1sufA1 GLN 335 HE21 -0.16 0.26 0.14 -0.04 6.97 7.17 1sufA1 GLN 335 HE22 -0.06 -0.04 -0.02 -0.04 7.69 7.53 1sufA1 PRO 336 HA 0.02 0.09 0.31 -0.51 4.44 4.34 1sufA1 PRO 336 HB2 0.01 0.08 0.04 -0.04 2.28 2.38 1sufA1 PRO 336 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 1sufA1 PRO 336 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1sufA1 PRO 336 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1sufA1 PRO 336 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1sufA1 PRO 336 HD3 0.01 0.22 0.24 -0.04 3.65 4.09 1sufA1 SER 337 H 0.02 0.04 -0.44 -0.55 8.46 7.53 1sufA1 SER 337 HA 0.02 0.13 0.39 -0.75 4.49 4.28 1sufA1 SER 337 HB2 0.02 0.11 -0.02 -0.04 3.95 4.02 1sufA1 SER 337 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 1sufA1 VAL 338 H 0.04 0.46 -0.40 -0.55 8.24 7.79 1sufA1 VAL 338 HA 0.04 0.02 0.28 -0.75 4.13 3.72 1sufA1 VAL 338 HB 0.05 0.06 -0.07 -0.04 2.12 2.12 1sufA1 VAL 338 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1sufA1 VAL 338 HG23 0.05 0.05 -0.18 -0.04 0.95 0.82 1sufA1 ALA 339 H 0.03 0.36 -0.33 -0.55 8.40 7.91 1sufA1 ALA 339 HA 0.03 0.07 0.35 -0.75 4.34 4.02 1sufA1 ALA 339 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 1sufA1 THR 340 H 0.02 0.19 -0.25 -0.55 8.28 7.69 1sufA1 THR 340 HA 0.02 0.16 0.65 -0.75 4.39 4.47 1sufA1 THR 340 HB 0.02 0.02 0.13 -0.04 4.32 4.44 1sufA1 THR 340 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1sufA1 ILE 341 H 0.03 0.50 0.05 -0.55 8.25 8.28 1sufA1 ILE 341 HA 0.03 0.08 0.49 -0.75 4.18 4.02 1sufA1 ILE 341 HB 0.03 -0.03 0.05 -0.04 1.89 1.90 1sufA1 ILE 341 HG12 0.04 0.07 -0.01 -0.04 1.49 1.55 1sufA1 ILE 341 HG13 0.03 0.05 0.03 -0.04 1.21 1.29 1sufA1 ILE 341 HG23 0.03 0.00 -0.14 -0.04 0.93 0.79 1sufA1 ILE 341 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 1sufA1 ALA 342 H 0.02 0.41 -0.38 -0.55 8.40 7.91 1sufA1 ALA 342 HA 0.02 -0.09 0.34 -0.75 4.34 3.86 1sufA1 ALA 342 HB3 0.02 0.15 0.04 -0.04 1.41 1.58 1sufA1 GLU 343 H 0.02 0.31 -0.48 -0.55 8.60 7.91 1sufA1 GLU 343 HA 0.01 0.08 0.35 -0.75 4.29 3.98 1sufA1 GLU 343 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1sufA1 GLU 343 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1sufA1 GLU 343 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1sufA1 GLU 343 HG3 0.02 0.09 0.17 -0.04 2.34 2.57 1sufA1 CYS 344 H 0.02 0.30 -0.25 -0.55 8.50 8.02 1sufA1 CYS 344 HA 0.01 0.08 0.49 -0.75 4.58 4.40 1sufA1 CYS 344 HB2 0.02 0.05 0.09 -0.04 2.97 3.09 1sufA1 CYS 344 HB3 0.02 0.01 0.03 -0.04 2.97 2.99 1sufA1 THR 345 H 0.02 0.23 -0.06 -0.55 8.28 7.92 1sufA1 THR 345 HA 0.01 0.24 0.62 -0.75 4.39 4.51 1sufA1 THR 345 HB 0.01 0.12 0.09 -0.04 4.32 4.50 1sufA1 THR 345 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 1sufA1 GLY 346 H 0.01 0.46 -0.08 -0.55 8.43 8.27 1sufA1 GLY 346 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 1sufA1 GLY 346 HA3 0.00 0.14 0.44 -0.51 4.01 4.07 1sufA1 THR 347 H 0.02 -0.10 -0.35 -0.55 8.28 7.30 1sufA1 THR 347 HA 0.02 0.27 0.33 -0.75 4.39 4.26 1sufA1 THR 347 HB 0.02 -0.17 -0.08 -0.04 4.32 4.04 1sufA1 THR 347 HG23 0.02 -0.04 -0.49 -0.04 1.22 0.66 1sufA1 THR 348 H 0.02 0.67 0.19 -0.55 8.28 8.62 1sufA1 THR 348 HA 0.02 0.13 0.85 -0.75 4.39 4.64 1sufA1 THR 348 HB 0.02 -0.03 0.21 -0.04 4.32 4.48 1sufA1 THR 348 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.02 1sufA1 VAL 349 H 0.02 0.27 0.11 -0.55 8.24 8.10 1sufA1 VAL 349 HA 0.02 0.12 0.74 -0.75 4.13 4.26 1sufA1 VAL 349 HB 0.03 0.03 0.11 -0.04 2.12 2.24 1sufA1 VAL 349 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.68 1sufA1 VAL 349 HG23 0.03 0.03 -0.24 -0.04 0.95 0.73 1sufA1 ILE 350 H 0.01 0.66 0.34 -0.55 8.25 8.71 1sufA1 ILE 350 HA 0.01 0.44 1.06 -0.75 4.18 4.94 1sufA1 ILE 350 HB -0.02 -0.11 0.11 -0.04 1.89 1.83 1sufA1 ILE 350 HG12 0.00 0.04 -0.22 -0.04 1.49 1.27 1sufA1 ILE 350 HG13 0.01 -0.03 -0.59 -0.04 1.21 0.55 1sufA1 ILE 350 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 1sufA1 ILE 350 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 1sufA1 THR 351 H 0.05 0.58 0.28 -0.55 8.28 8.64 1sufA1 THR 351 HA 0.02 0.10 0.92 -0.75 4.39 4.67 1sufA1 THR 351 HB 0.20 0.11 0.18 -0.04 4.32 4.77 1sufA1 THR 351 HG23 0.06 -0.06 -0.07 -0.04 1.22 1.11 1sufA1 THR 352 H 0.03 0.05 0.31 -0.55 8.28 8.12 1sufA1 THR 352 HA -0.27 0.40 0.91 -0.75 4.39 4.67 1sufA1 THR 352 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 1sufA1 THR 352 HG23 -0.10 0.04 -0.24 -0.04 1.22 0.88 1sufA1 MET 353 H 0.16 0.15 0.24 -0.55 8.47 8.47 1sufA1 MET 353 HA 0.14 0.22 0.99 -0.75 4.52 5.12 1sufA1 MET 353 HB2 0.19 0.13 0.13 -0.04 2.15 2.56 1sufA1 MET 353 HB3 0.17 -0.07 0.03 -0.04 2.03 2.12 1sufA1 MET 353 HG2 0.04 -0.03 0.01 -0.04 2.63 2.62 1sufA1 MET 353 HG3 0.14 -0.09 -0.03 -0.04 2.56 2.54 1sufA1 MET 353 HE3 0.17 0.00 -0.08 -0.04 2.10 2.16 1sufA1 GLU 354 H 0.08 0.19 0.16 -0.55 8.60 8.49 1sufA1 GLU 354 HA 0.00 0.12 0.16 -0.75 4.29 3.82 1sufA1 GLU 354 HB2 0.02 -0.04 0.15 -0.04 2.09 2.17 1sufA1 GLU 354 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1sufA1 GLU 354 HG2 0.10 -0.02 0.02 -0.04 2.34 2.40 1sufA1 GLU 354 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1sufA1 MET 355 H 0.04 -0.00 -0.28 -0.55 8.47 7.68 1sufA1 MET 355 HA -0.02 0.25 0.67 -0.75 4.52 4.67 1sufA1 MET 355 HB2 -0.03 0.01 0.19 -0.04 2.15 2.28 1sufA1 MET 355 HB3 -0.03 0.04 0.05 -0.04 2.03 2.05 1sufA1 MET 355 HG2 -0.08 0.03 0.01 -0.04 2.63 2.55 1sufA1 MET 355 HG3 -0.02 -0.07 0.02 -0.04 2.56 2.45 1sufA1 MET 355 HE3 -0.11 -0.01 -0.05 -0.04 2.10 1.89 1sufA1 SER 356 H 0.06 0.54 -0.48 -0.55 8.46 8.04 1sufA1 SER 356 HA 0.04 0.12 0.76 -0.75 4.49 4.65 1sufA1 SER 356 HB2 0.13 -0.08 -0.21 -0.04 3.95 3.74 1sufA1 SER 356 HB3 0.14 0.15 0.25 -0.04 3.93 4.43 1sufA1 LYS 357 H 0.00 0.21 0.04 -0.55 8.42 8.12 1sufA1 LYS 357 HA 0.04 0.15 0.74 -0.75 4.32 4.51 1sufA1 LYS 357 HB2 -0.06 0.00 -0.04 -0.04 1.87 1.73 1sufA1 LYS 357 HB3 -0.05 0.03 -0.07 -0.04 1.79 1.66 1sufA1 LYS 357 HG2 -0.31 0.01 -0.18 -0.04 1.46 0.95 1sufA1 LYS 357 HG3 -0.15 0.01 -0.24 -0.04 1.46 1.04 1sufA1 LYS 357 HD2 -0.17 0.01 -0.06 -0.04 1.69 1.44 1sufA1 LYS 357 HD3 -0.26 0.01 -0.08 -0.04 1.68 1.31 1sufA1 LYS 357 HE2 -1.33 -0.03 -0.16 -0.04 2.99 1.42 1sufA1 LYS 357 HE3 -0.34 0.05 -0.05 -0.04 2.99 2.61 1sufA1 ILE 358 H 0.03 0.30 0.04 -0.55 8.25 8.07 1sufA1 ILE 358 HA 0.01 0.16 0.91 -0.75 4.18 4.51 1sufA1 ILE 358 HB 0.03 -0.00 -0.00 -0.04 1.89 1.87 1sufA1 ILE 358 HG12 0.02 0.05 -0.21 -0.04 1.49 1.31 1sufA1 ILE 358 HG13 0.03 -0.07 -0.55 -0.04 1.21 0.58 1sufA1 ILE 358 HG23 0.02 0.04 -0.03 -0.04 0.93 0.91 1sufA1 ILE 358 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 1sufA1 THR 359 H 0.01 0.13 0.07 -0.55 8.28 7.93 1sufA1 THR 359 HA 0.01 0.03 0.43 -0.75 4.39 4.10 1sufA1 THR 359 HB 0.01 0.00 0.08 -0.04 4.32 4.37 1sufA1 THR 359 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1sufA1 GLY 360 H 0.01 0.14 0.19 -0.55 8.43 8.22 1sufA1 GLY 360 HA2 0.02 0.01 0.35 -0.51 4.01 3.87 1sufA1 GLY 360 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1sufA1 ALA 361 H 0.03 0.44 -0.19 -0.55 8.40 8.13 1sufA1 ALA 361 HA 0.03 0.20 0.92 -0.75 4.34 4.74 1sufA1 ALA 361 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.32 1sufA1 THR 362 H 0.03 0.42 0.30 -0.55 8.28 8.48 1sufA1 THR 362 HA 0.05 0.05 0.53 -0.75 4.39 4.27 1sufA1 THR 362 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1sufA1 THR 362 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1sufA1 HIS 363 H 0.12 0.18 0.18 -0.55 8.41 8.35 1sufA1 HIS 363 HA 0.02 0.18 0.90 -0.75 4.63 4.98 1sufA1 HIS 363 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.19 1sufA1 HIS 363 HB3 0.02 -0.00 0.09 -0.04 3.20 3.25 1sufA1 HIS 363 HD2 0.02 -0.03 -0.24 -0.04 6.97 6.68 1sufA1 HIS 363 HE1 0.03 -0.04 -0.62 -0.04 7.75 7.08 1sufA1 VAL 364 H -0.34 0.76 0.18 -0.55 8.24 8.29 1sufA1 VAL 364 HA -0.07 0.14 0.85 -0.75 4.13 4.30 1sufA1 VAL 364 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 1sufA1 VAL 364 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1sufA1 VAL 364 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.67 1sufA1 ASN 365 H -0.05 0.12 -0.02 -0.55 8.53 8.04 1sufA1 ASN 365 HA -0.04 0.06 0.38 -0.75 4.76 4.40 1sufA1 ASN 365 HB2 0.08 0.01 0.07 -0.04 2.88 3.00 1sufA1 ASN 365 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 1sufA1 ASN 365 HD21 0.07 -0.03 -0.03 -0.04 7.03 6.99 1sufA1 ASN 365 HD22 0.08 0.03 -0.03 -0.04 7.74 7.77 1sufA1 PHE 366 H 0.14 0.44 0.32 -0.55 8.34 8.69 1sufA1 PHE 366 HA -0.00 0.16 0.85 -0.75 4.62 4.87 1sufA1 PHE 366 HB2 -0.02 0.11 0.02 -0.04 3.15 3.22 1sufA1 PHE 366 HB3 0.02 -0.04 0.16 -0.04 3.06 3.16 1sufA1 PHE 366 HD2 0.05 -0.01 -0.17 -0.04 7.28 7.11 1sufA1 PHE 366 HE2 0.09 0.03 -0.14 -0.04 7.38 7.33 1sufA1 PHE 366 HZ 0.14 0.09 0.00 -0.04 7.32 7.51 1sufA1 ALA 367 H -0.34 0.25 0.01 -0.55 8.40 7.77 1sufA1 ALA 367 HA -0.06 0.22 0.92 -0.75 4.34 4.67 1sufA1 ALA 367 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.29 1sufA1 GLU 368 H -0.02 0.22 0.14 -0.55 8.60 8.40 1sufA1 GLU 368 HA 0.03 0.09 0.23 -0.75 4.29 3.88 1sufA1 GLU 368 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 1sufA1 GLU 368 HB3 -0.08 0.06 0.08 -0.04 1.99 2.01 1sufA1 GLU 368 HG2 -0.19 0.03 0.01 -0.04 2.34 2.15 1sufA1 GLU 368 HG3 0.17 -0.01 -0.04 -0.04 2.34 2.41 1sufA1 GLU 369 H -0.03 0.03 -0.23 -0.55 8.60 7.82 1sufA1 GLU 369 HA 0.03 0.19 0.54 -0.75 4.29 4.30 1sufA1 GLU 369 HB2 -0.02 -0.08 -0.00 -0.04 2.09 1.95 1sufA1 GLU 369 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 1sufA1 GLU 369 HG2 -0.00 0.04 0.10 -0.04 2.34 2.44 1sufA1 GLU 369 HG3 0.01 0.18 0.11 -0.04 2.34 2.61 1sufA1 ALA 370 H -0.12 0.41 -0.53 -0.55 8.40 7.61 1sufA1 ALA 370 HA -0.05 0.15 0.69 -0.75 4.34 4.38 1sufA1 ALA 370 HB3 -0.07 0.01 0.04 -0.04 1.41 1.34 1sufA1 ALA 371 H -0.09 0.39 -0.12 -0.55 8.40 8.04 1sufA1 ALA 371 HA -0.64 0.03 0.15 -0.75 4.34 3.13 1sufA1 ALA 371 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1sufA1 VAL 372 H -0.05 0.11 -0.12 -0.55 8.24 7.63 1sufA1 VAL 372 HA 0.01 0.10 0.41 -0.75 4.13 3.90 1sufA1 VAL 372 HB -0.03 -0.03 0.08 -0.04 2.12 2.09 1sufA1 VAL 372 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.77 1sufA1 VAL 372 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 1sufA1 GLU 373 H -0.03 0.09 -0.14 -0.55 8.60 7.97 1sufA1 GLU 373 HA -0.01 0.08 0.43 -0.75 4.29 4.04 1sufA1 GLU 373 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 1sufA1 GLU 373 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1sufA1 GLU 373 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1sufA1 GLU 373 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 1sufA1 ASN 374 H -0.04 0.65 -0.11 -0.55 8.53 8.48 1sufA1 ASN 374 HA 0.02 0.04 0.42 -0.75 4.76 4.49 1sufA1 ASN 374 HB2 -0.12 0.02 0.10 -0.04 2.88 2.83 1sufA1 ASN 374 HB3 0.12 0.05 0.07 -0.04 2.79 2.99 1sufA1 ASN 374 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 1sufA1 ASN 374 HD22 -0.02 -0.04 -0.12 -0.04 7.74 7.52 1sufA1 ALA 375 H 0.12 0.60 -0.13 -0.55 8.40 8.45 1sufA1 ALA 375 HA 0.11 -0.03 0.42 -0.75 4.34 4.09 1sufA1 ALA 375 HB3 0.11 0.02 0.03 -0.04 1.41 1.52 1sufA1 LYS 376 H 0.03 0.59 -0.11 -0.55 8.42 8.36 1sufA1 LYS 376 HA 0.00 0.01 0.46 -0.75 4.32 4.04 1sufA1 LYS 376 HB2 0.00 0.10 0.18 -0.04 1.87 2.12 1sufA1 LYS 376 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.71 1sufA1 LYS 376 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.40 1sufA1 LYS 376 HG3 -0.00 0.14 0.04 -0.04 1.46 1.60 1sufA1 LYS 376 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1sufA1 LYS 376 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1sufA1 LYS 376 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1sufA1 LYS 376 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1sufA1 GLN 377 H 0.02 0.53 -0.17 -0.55 8.47 8.31 1sufA1 GLN 377 HA 0.01 0.02 0.39 -0.75 4.36 4.02 1sufA1 GLN 377 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 1sufA1 GLN 377 HB3 0.02 0.15 0.17 -0.04 2.02 2.32 1sufA1 GLN 377 HG2 0.01 -0.00 -0.24 -0.04 2.40 2.12 1sufA1 GLN 377 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 1sufA1 GLN 377 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1sufA1 GLN 377 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1sufA1 ILE 378 H 0.03 0.50 -0.16 -0.55 8.25 8.07 1sufA1 ILE 378 HA 0.01 0.01 0.37 -0.75 4.18 3.81 1sufA1 ILE 378 HB 0.02 0.10 0.17 -0.04 1.89 2.13 1sufA1 ILE 378 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 1sufA1 ILE 378 HG13 0.04 0.11 0.03 -0.04 1.21 1.35 1sufA1 ILE 378 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1sufA1 ILE 378 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1sufA1 LEU 379 H 0.01 0.72 -0.09 -0.55 8.37 8.46 1sufA1 LEU 379 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 1sufA1 LEU 379 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 1sufA1 LEU 379 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 1sufA1 LEU 379 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1sufA1 LEU 379 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1sufA1 LEU 379 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1sufA1 ARG 380 H 0.00 0.62 -0.19 -0.55 8.46 8.34 1sufA1 ARG 380 HA 0.00 0.01 0.60 -0.75 4.34 4.20 1sufA1 ARG 380 HB2 0.01 0.12 0.15 -0.04 1.90 2.14 1sufA1 ARG 380 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1sufA1 ARG 380 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 1sufA1 ARG 380 HG3 -0.00 0.06 0.03 -0.04 1.67 1.72 1sufA1 ARG 380 HD2 0.00 -0.01 -0.13 -0.04 3.22 3.04 1sufA1 ARG 380 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1sufA1 LEU 381 H 0.01 0.46 -0.23 -0.55 8.37 8.06 1sufA1 LEU 381 HA 0.02 0.02 0.50 -0.75 4.35 4.13 1sufA1 LEU 381 HB2 0.01 0.22 0.16 -0.04 1.64 1.99 1sufA1 LEU 381 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1sufA1 LEU 381 HG 0.01 0.19 0.06 -0.04 1.64 1.86 1sufA1 LEU 381 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1sufA1 LEU 381 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1sufA1 ALA 382 H 0.01 0.30 -0.27 -0.55 8.40 7.89 1sufA1 ALA 382 HA 0.03 0.11 0.28 -0.75 4.34 4.00 1sufA1 ALA 382 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1sufA1 ILE 383 H 0.02 0.53 -0.09 -0.55 8.25 8.15 1sufA1 ILE 383 HA 0.06 0.00 0.51 -0.75 4.18 4.00 1sufA1 ILE 383 HB 0.02 0.07 0.15 -0.04 1.89 2.09 1sufA1 ILE 383 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 1sufA1 ILE 383 HG13 -0.02 0.09 0.03 -0.04 1.21 1.27 1sufA1 ILE 383 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1sufA1 ILE 383 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1sufA1 ASP 384 H 0.04 0.55 -0.16 -0.55 8.40 8.28 1sufA1 ASP 384 HA 0.05 0.00 0.41 -0.75 4.63 4.33 1sufA1 ASP 384 HB2 0.03 0.13 0.14 -0.04 2.71 2.96 1sufA1 ASP 384 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 1sufA1 THR 385 H 0.05 0.38 -0.33 -0.55 8.28 7.84 1sufA1 THR 385 HA 0.02 0.01 0.50 -0.75 4.39 4.17 1sufA1 THR 385 HB 0.06 0.03 0.23 -0.04 4.32 4.59 1sufA1 THR 385 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1sufA1 PHE 386 H 0.19 0.53 0.01 -0.55 8.34 8.52 1sufA1 PHE 386 HA -0.00 0.04 0.48 -0.75 4.62 4.38 1sufA1 PHE 386 HB2 -0.00 -0.13 0.14 -0.04 3.15 3.12 1sufA1 PHE 386 HB3 -0.00 0.12 0.19 -0.04 3.06 3.32 1sufA1 PHE 386 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 1sufA1 PHE 386 HE2 -0.00 0.11 -0.33 -0.04 7.38 7.11 1sufA1 PHE 386 HZ -0.00 0.07 -0.17 -0.04 7.32 7.18 1sufA1 LYS 387 H 0.14 0.42 -0.27 -0.55 8.42 8.15 1sufA1 LYS 387 HA -0.07 0.06 0.30 -0.75 4.32 3.85 1sufA1 LYS 387 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 1sufA1 LYS 387 HB3 0.02 -0.08 0.04 -0.04 1.79 1.73 1sufA1 LYS 387 HG2 0.15 0.18 0.11 -0.04 1.46 1.86 1sufA1 LYS 387 HG3 0.15 0.08 0.06 -0.04 1.46 1.71 1sufA1 LYS 387 HD2 0.04 -0.04 0.04 -0.04 1.69 1.68 1sufA1 LYS 387 HD3 0.06 -0.01 0.06 -0.04 1.68 1.76 1sufA1 LYS 387 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1sufA1 LYS 387 HE3 0.04 0.02 0.02 -0.04 2.99 3.04 1sufA1 ARG 388 H -0.02 0.35 -0.31 -0.55 8.46 7.93 1sufA1 ARG 388 HA -0.04 -0.03 0.49 -0.75 4.34 4.02 1sufA1 ARG 388 HB2 -0.01 0.18 0.21 -0.04 1.90 2.24 1sufA1 ARG 388 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1sufA1 ARG 388 HG2 -0.01 -0.08 0.07 -0.04 1.67 1.61 1sufA1 ARG 388 HG3 0.00 0.07 0.07 -0.04 1.67 1.76 1sufA1 ARG 388 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 1sufA1 ARG 388 HD3 -0.00 0.00 0.03 -0.04 3.22 3.20 1sufA1 ARG 389 H -0.15 0.43 -0.26 -0.55 8.46 7.92 1sufA1 ARG 389 HA -0.08 0.17 0.91 -0.75 4.34 4.59 1sufA1 ARG 389 HB2 -0.09 -0.05 0.17 -0.04 1.90 1.89 1sufA1 ARG 389 HB3 -0.07 -0.00 0.04 -0.04 1.80 1.73 1sufA1 ARG 389 HG2 -0.19 0.09 0.12 -0.04 1.67 1.65 1sufA1 ARG 389 HG3 -0.29 -0.04 -0.07 -0.04 1.67 1.24 1sufA1 ARG 389 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 1sufA1 ARG 389 HD3 -0.03 0.06 0.00 -0.04 3.22 3.21 1sufA1 LYS 390 H -0.18 0.36 -0.36 -0.55 8.42 7.68 1sufA1 LYS 390 HA -0.22 0.01 0.62 -0.75 4.32 3.97 1sufA1 LYS 390 HB2 -0.08 -0.10 -0.01 -0.04 1.87 1.64 1sufA1 LYS 390 HB3 -0.16 0.01 0.14 -0.04 1.79 1.73 1sufA1 LYS 390 HG2 -0.10 0.49 0.26 -0.04 1.46 2.07 1sufA1 LYS 390 HG3 -0.07 -0.06 0.10 -0.04 1.46 1.39 1sufA1 LYS 390 HD2 -0.03 -0.09 0.02 -0.04 1.69 1.55 1sufA1 LYS 390 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 1sufA1 LYS 390 HE2 -0.01 0.04 0.06 -0.04 2.99 3.05 1sufA1 LYS 390 HE3 -0.02 0.09 0.10 -0.04 2.99 3.11 1sufA1 GLY 391 H -0.09 0.12 0.20 -0.55 8.43 8.12 1sufA1 GLY 391 HA2 -0.04 -0.07 0.31 -0.51 4.01 3.70 1sufA1 GLY 391 HA3 -0.04 0.04 0.45 -0.51 4.01 3.95 1sufA1 LYS 392 H -0.07 0.57 -0.29 -0.55 8.42 8.07 1sufA1 LYS 392 HA -0.03 0.08 0.73 -0.75 4.32 4.36 1sufA1 LYS 392 HB2 -0.06 0.11 0.11 -0.04 1.87 1.99 1sufA1 LYS 392 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 1sufA1 LYS 392 HG2 -0.03 -0.07 -0.02 -0.04 1.46 1.29 1sufA1 LYS 392 HG3 -0.05 0.08 -0.15 -0.04 1.46 1.30 1sufA1 LYS 392 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 1sufA1 LYS 392 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1sufA1 LYS 392 HE2 -0.04 0.18 0.08 -0.04 2.99 3.17 1sufA1 LYS 392 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1sufA1 PRO 393 HA -0.01 -0.02 0.52 -0.51 4.44 4.42 1sufA1 PRO 393 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1sufA1 PRO 393 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1sufA1 PRO 393 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1sufA1 PRO 393 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1sufA1 PRO 393 HD2 -0.02 0.08 0.28 -0.04 3.68 3.98 1sufA1 PRO 393 HD3 -0.02 0.16 0.24 -0.04 3.65 4.00 1sufA1 VAL 394 H -0.01 0.09 0.23 -0.55 8.24 8.00 1sufA1 VAL 394 HA -0.00 0.33 0.89 -0.75 4.13 4.59 1sufA1 VAL 394 HB 0.00 0.01 -0.05 -0.04 2.12 2.04 1sufA1 VAL 394 HG13 -0.01 0.07 -0.29 -0.04 0.97 0.71 1sufA1 VAL 394 HG23 0.01 -0.06 -0.11 -0.04 0.95 0.74 1sufA1 GLU 395 H 0.00 0.82 0.18 -0.55 8.60 9.05 1sufA1 GLU 395 HA 0.00 0.13 0.85 -0.75 4.29 4.52 1sufA1 GLU 395 HB2 0.00 0.05 -0.14 -0.04 2.09 1.96 1sufA1 GLU 395 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1sufA1 GLU 395 HG2 0.00 -0.07 -0.23 -0.04 2.34 2.00 1sufA1 GLU 395 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 1sufA1 ILE 396 H 0.00 0.22 -0.10 -0.55 8.25 7.83 1sufA1 ILE 396 HA 0.00 0.12 0.76 -0.75 4.18 4.31 1sufA1 ILE 396 HB 0.01 -0.03 0.04 -0.04 1.89 1.86 1sufA1 ILE 396 HG12 0.01 -0.02 -0.15 -0.04 1.49 1.28 1sufA1 ILE 396 HG13 0.01 -0.04 -0.24 -0.04 1.21 0.90 1sufA1 ILE 396 HG23 0.00 0.08 -0.20 -0.04 0.93 0.77 1sufA1 ILE 396 HD13 0.02 0.04 -0.33 -0.04 0.88 0.57 1sufA1 PRO 397 HA -0.00 0.07 0.42 -0.51 4.44 4.41 1sufA1 PRO 397 HB2 -0.01 -0.13 0.05 -0.04 2.28 2.15 1sufA1 PRO 397 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 1sufA1 PRO 397 HG2 -0.00 0.01 0.12 -0.04 2.03 2.11 1sufA1 PRO 397 HG3 -0.00 0.09 0.01 -0.04 2.03 2.08 1sufA1 PRO 397 HD2 0.00 -0.01 0.15 -0.04 3.68 3.77 1sufA1 PRO 397 HD3 0.00 0.43 0.19 -0.04 3.65 4.23 1sufA1 ASN 398 H -0.00 0.13 0.08 -0.55 8.53 8.20 1sufA1 ASN 398 HA -0.00 0.20 0.46 -0.75 4.76 4.66 1sufA1 ASN 398 HB2 -0.00 0.07 0.12 -0.04 2.88 3.02 1sufA1 ASN 398 HB3 -0.00 -0.05 0.22 -0.04 2.79 2.92 1sufA1 ASN 398 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1sufA1 ASN 398 HD22 -0.00 -0.03 0.07 -0.04 7.74 7.74 1sufA1 ILE 399 H -0.01 0.53 -0.17 -0.55 8.25 8.05 1sufA1 ILE 399 HA -0.01 0.22 0.92 -0.75 4.18 4.56 1sufA1 ILE 399 HB -0.01 -0.12 -0.02 -0.04 1.89 1.70 1sufA1 ILE 399 HG12 -0.01 0.15 -0.18 -0.04 1.49 1.42 1sufA1 ILE 399 HG13 -0.01 -0.12 -0.64 -0.04 1.21 0.40 1sufA1 ILE 399 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1sufA1 ILE 399 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 1sufA1 LYS 400 H -0.01 0.37 0.19 -0.55 8.42 8.42 1sufA1 LYS 400 HA -0.01 0.16 0.67 -0.75 4.32 4.38 1sufA1 LYS 400 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 1sufA1 LYS 400 HB3 -0.00 -0.04 -0.25 -0.04 1.79 1.45 1sufA1 LYS 400 HG2 -0.00 -0.07 -0.25 -0.04 1.46 1.10 1sufA1 LYS 400 HG3 0.00 0.00 -0.27 -0.04 1.46 1.16 1sufA1 LYS 400 HD2 0.00 -0.02 -0.23 -0.04 1.69 1.40 1sufA1 LYS 400 HD3 -0.00 0.09 -0.48 -0.04 1.68 1.25 1sufA1 LYS 400 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.79 1sufA1 LYS 400 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.76 1sufA1 THR 401 H 0.00 0.41 0.32 -0.55 8.28 8.47 1sufA1 THR 401 HA 0.00 0.21 0.96 -0.75 4.39 4.81 1sufA1 THR 401 HB 0.02 0.06 0.09 -0.04 4.32 4.45 1sufA1 THR 401 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 1sufA1 LYS 402 H 0.01 0.13 0.16 -0.55 8.42 8.17 1sufA1 LYS 402 HA 0.02 0.25 0.86 -0.75 4.32 4.70 1sufA1 LYS 402 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1sufA1 LYS 402 HB3 0.02 -0.08 0.16 -0.04 1.79 1.84 1sufA1 LYS 402 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 1sufA1 LYS 402 HG3 0.02 0.12 0.05 -0.04 1.46 1.60 1sufA1 LYS 402 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1sufA1 LYS 402 HD3 0.02 -0.08 0.01 -0.04 1.68 1.59 1sufA1 LYS 402 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1sufA1 LYS 402 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1sufA1 VAL 403 H 0.04 0.75 0.18 -0.55 8.24 8.65 1sufA1 VAL 403 HA 0.07 0.17 0.76 -0.75 4.13 4.37 1sufA1 VAL 403 HB 0.06 -0.04 -0.29 -0.04 2.12 1.80 1sufA1 VAL 403 HG13 0.13 -0.02 -0.36 -0.04 0.97 0.67 1sufA1 VAL 403 HG23 0.06 -0.02 -0.46 -0.04 0.95 0.49 1sufA1 VAL 404 H 0.10 0.77 0.29 -0.55 8.24 8.86 1sufA1 VAL 404 HA 0.05 0.27 1.04 -0.75 4.13 4.73 1sufA1 VAL 404 HB 0.16 0.02 0.23 -0.04 2.12 2.49 1sufA1 VAL 404 HG13 0.15 0.01 -0.01 -0.04 0.97 1.09 1sufA1 VAL 404 HG23 0.07 -0.01 0.04 -0.04 0.95 1.00 1sufA1 ALA 405 H -0.04 0.71 0.31 -0.55 8.40 8.83 1sufA1 ALA 405 HA 0.20 0.03 0.67 -0.75 4.34 4.49 1sufA1 ALA 405 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.20 1sufA1 GLY 406 H -0.20 0.03 0.08 -0.55 8.43 7.79 1sufA1 GLY 406 HA2 -0.19 -0.03 0.23 -0.51 4.01 3.51 1sufA1 GLY 406 HA3 -0.27 0.41 0.39 -0.51 4.01 4.02 1sufA1 PHE 407 H 0.04 0.33 -0.07 -0.55 8.34 8.09 1sufA1 PHE 407 HA 0.01 0.18 0.48 -0.75 4.62 4.53 1sufA1 PHE 407 HB2 0.05 -0.01 -0.15 -0.04 3.15 2.99 1sufA1 PHE 407 HB3 0.03 -0.00 -0.05 -0.04 3.06 3.00 1sufA1 PHE 407 HD2 0.04 -0.11 -0.12 -0.04 7.28 7.05 1sufA1 PHE 407 HE2 0.03 0.07 -0.14 -0.04 7.38 7.30 1sufA1 PHE 407 HZ 0.02 0.05 -0.05 -0.04 7.32 7.30 1sufA1 SER 408 H -0.02 0.47 -0.32 -0.55 8.46 8.05 1sufA1 SER 408 HA 0.04 0.07 0.63 -0.75 4.49 4.47 1sufA1 SER 408 HB2 0.01 -0.14 0.15 -0.04 3.95 3.93 1sufA1 SER 408 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1sufA1 THR 409 H 0.02 0.12 0.15 -0.55 8.28 8.02 1sufA1 THR 409 HA 0.05 0.14 0.42 -0.75 4.39 4.25 1sufA1 THR 409 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 1sufA1 THR 409 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 1sufA1 GLU 410 H 0.03 0.05 -0.14 -0.55 8.60 7.99 1sufA1 GLU 410 HA 0.03 0.10 0.46 -0.75 4.29 4.12 1sufA1 GLU 410 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1sufA1 GLU 410 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 1sufA1 GLU 410 HG2 0.02 0.02 -0.00 -0.04 2.34 2.34 1sufA1 GLU 410 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 1sufA1 ALA 411 H 0.04 0.04 -0.36 -0.55 8.40 7.57 1sufA1 ALA 411 HA 0.03 0.07 0.42 -0.75 4.34 4.10 1sufA1 ALA 411 HB3 0.01 0.05 0.14 -0.04 1.41 1.56 1sufA1 ILE 412 H 0.11 0.50 -0.21 -0.55 8.25 8.10 1sufA1 ILE 412 HA 0.15 0.06 0.39 -0.75 4.18 4.02 1sufA1 ILE 412 HB 0.07 0.02 0.08 -0.04 1.89 2.02 1sufA1 ILE 412 HG12 0.09 -0.01 -0.08 -0.04 1.49 1.46 1sufA1 ILE 412 HG13 0.22 0.09 -0.13 -0.04 1.21 1.35 1sufA1 ILE 412 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 1sufA1 ILE 412 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 1sufA1 ILE 413 H 0.05 0.58 -0.11 -0.55 8.25 8.22 1sufA1 ILE 413 HA 0.03 0.02 0.45 -0.75 4.18 3.93 1sufA1 ILE 413 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1sufA1 ILE 413 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.40 1sufA1 ILE 413 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 1sufA1 ILE 413 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1sufA1 ILE 413 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1sufA1 ASN 414 H 0.04 0.63 -0.14 -0.55 8.53 8.51 1sufA1 ASN 414 HA 0.03 0.01 0.40 -0.75 4.76 4.44 1sufA1 ASN 414 HB2 0.02 -0.05 0.09 -0.04 2.88 2.90 1sufA1 ASN 414 HB3 0.03 0.09 0.15 -0.04 2.79 3.02 1sufA1 ASN 414 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.92 1sufA1 ASN 414 HD22 0.03 0.03 -0.11 -0.04 7.74 7.65 1sufA1 ALA 415 H 0.07 0.55 -0.16 -0.55 8.40 8.31 1sufA1 ALA 415 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1sufA1 ALA 415 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 1sufA1 LEU 416 H 0.04 0.56 -0.15 -0.55 8.37 8.28 1sufA1 LEU 416 HA 0.02 0.01 0.46 -0.75 4.35 4.09 1sufA1 LEU 416 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1sufA1 LEU 416 HB3 0.02 0.17 0.11 -0.04 1.64 1.90 1sufA1 LEU 416 HG 0.02 0.04 0.01 -0.04 1.64 1.67 1sufA1 LEU 416 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 1sufA1 LEU 416 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 1sufA1 SER 417 H 0.03 0.46 -0.31 -0.55 8.46 8.09 1sufA1 SER 417 HA 0.02 0.16 0.31 -0.75 4.49 4.22 1sufA1 SER 417 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1sufA1 SER 417 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 1sufA1 LYS 418 H 0.02 0.43 -0.54 -0.55 8.42 7.78 1sufA1 LYS 418 HA 0.01 0.01 0.51 -0.75 4.32 4.10 1sufA1 LYS 418 HB2 0.02 0.11 -0.03 -0.04 1.87 1.93 1sufA1 LYS 418 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 1sufA1 LYS 418 HG2 0.03 0.14 0.09 -0.04 1.46 1.68 1sufA1 LYS 418 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.38 1sufA1 LYS 418 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1sufA1 LYS 418 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 1sufA1 LYS 418 HE2 0.02 0.15 -0.03 -0.04 2.99 3.09 1sufA1 LYS 418 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1sufA1 LEU 419 H 0.02 0.47 -0.36 -0.55 8.37 7.95 1sufA1 LEU 419 HA 0.01 0.14 0.76 -0.75 4.35 4.51 1sufA1 LEU 419 HB2 0.01 0.13 0.09 -0.04 1.64 1.83 1sufA1 LEU 419 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1sufA1 LEU 419 HG 0.01 0.04 -0.10 -0.04 1.64 1.56 1sufA1 LEU 419 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1sufA1 LEU 419 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1sufA1 ASN 420 H 0.01 0.29 -0.21 -0.55 8.53 8.08 1sufA1 ASN 420 HA 0.01 0.04 0.57 -0.75 4.76 4.63 1sufA1 ASN 420 HB2 0.01 0.08 -0.23 -0.04 2.88 2.70 1sufA1 ASN 420 HB3 0.01 0.08 -0.05 -0.04 2.79 2.78 1sufA1 ASN 420 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 1sufA1 ASN 420 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1sufA1 ALA 421 H 0.01 0.13 0.04 -0.55 8.40 8.03 1sufA1 ALA 421 HA 0.01 0.22 0.36 -0.75 4.34 4.18 1sufA1 ALA 421 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 1sufA1 ASN 422 H 0.01 0.05 -0.13 -0.55 8.53 7.91 1sufA1 ASN 422 HA 0.01 0.23 0.81 -0.75 4.76 5.06 1sufA1 ASN 422 HB2 0.01 -0.01 0.03 -0.04 2.88 2.86 1sufA1 ASN 422 HB3 0.00 0.01 0.13 -0.04 2.79 2.90 1sufA1 ASN 422 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1sufA1 ASN 422 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1sufA1 ASP 423 H 0.01 0.18 -0.49 -0.55 8.40 7.55 1sufA1 ASP 423 HA 0.01 0.15 0.57 -0.75 4.63 4.60 1sufA1 ASP 423 HB2 0.01 0.04 -0.16 -0.04 2.71 2.55 1sufA1 ASP 423 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1sufA1 PRO 424 HA 0.01 0.22 0.19 -0.51 4.44 4.35 1sufA1 PRO 424 HB2 0.02 -0.06 -0.05 -0.04 2.28 2.14 1sufA1 PRO 424 HB3 0.02 0.15 0.01 -0.04 2.02 2.16 1sufA1 PRO 424 HG2 0.01 -0.04 0.00 -0.04 2.03 1.97 1sufA1 PRO 424 HG3 0.01 0.18 0.03 -0.04 2.03 2.21 1sufA1 PRO 424 HD2 0.01 0.05 0.01 -0.04 3.68 3.72 1sufA1 PRO 424 HD3 0.01 0.15 -0.33 -0.04 3.65 3.44 1sufA1 LEU 425 H 0.01 0.12 -0.24 -0.55 8.37 7.72 1sufA1 LEU 425 HA 0.01 0.09 0.51 -0.75 4.35 4.21 1sufA1 LEU 425 HB2 0.01 0.04 -0.02 -0.04 1.64 1.62 1sufA1 LEU 425 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 1sufA1 LEU 425 HG 0.01 -0.05 -0.04 -0.04 1.64 1.53 1sufA1 LEU 425 HD13 0.01 0.00 -0.16 -0.04 0.93 0.75 1sufA1 LEU 425 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1sufA1 LYS 426 H 0.01 0.38 -0.37 -0.55 8.42 7.88 1sufA1 LYS 426 HA 0.01 0.00 0.31 -0.75 4.32 3.89 1sufA1 LYS 426 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 1sufA1 LYS 426 HB3 0.01 0.22 0.13 -0.04 1.79 2.11 1sufA1 LYS 426 HG2 0.01 0.01 -0.24 -0.04 1.46 1.19 1sufA1 LYS 426 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.38 1sufA1 LYS 426 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1sufA1 LYS 426 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1sufA1 LYS 426 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1sufA1 LYS 426 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1sufA1 PRO 427 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1sufA1 PRO 427 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 1sufA1 PRO 427 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1sufA1 PRO 427 HG2 0.01 0.18 0.05 -0.04 2.03 2.22 1sufA1 PRO 427 HG3 0.01 0.02 -0.12 -0.04 2.03 1.89 1sufA1 PRO 427 HD2 0.01 0.28 -0.27 -0.04 3.68 3.66 1sufA1 PRO 427 HD3 0.01 0.11 0.05 -0.04 3.65 3.78 1sufA1 LEU 428 H 0.01 0.27 -0.31 -0.55 8.37 7.80 1sufA1 LEU 428 HA 0.01 0.04 0.54 -0.75 4.35 4.18 1sufA1 LEU 428 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 1sufA1 LEU 428 HB3 0.01 0.15 0.13 -0.04 1.64 1.89 1sufA1 LEU 428 HG 0.01 0.03 -0.27 -0.04 1.64 1.36 1sufA1 LEU 428 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1sufA1 LEU 428 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1sufA1 ILE 429 H 0.01 0.53 -0.02 -0.55 8.25 8.22 1sufA1 ILE 429 HA 0.01 0.03 0.45 -0.75 4.18 3.91 1sufA1 ILE 429 HB 0.01 0.04 0.11 -0.04 1.89 2.01 1sufA1 ILE 429 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1sufA1 ILE 429 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1sufA1 ILE 429 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1sufA1 ILE 429 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.70 1sufA1 ASP 430 H 0.01 0.84 -0.03 -0.55 8.40 8.68 1sufA1 ASP 430 HA 0.01 0.01 0.41 -0.75 4.63 4.31 1sufA1 ASP 430 HB2 0.01 0.13 0.13 -0.04 2.71 2.94 1sufA1 ASP 430 HB3 0.01 -0.06 -0.05 -0.04 2.70 2.56 1sufA1 ASN 431 H 0.01 0.47 -0.33 -0.55 8.53 8.13 1sufA1 ASN 431 HA 0.01 -0.01 0.58 -0.75 4.76 4.58 1sufA1 ASN 431 HB2 0.01 0.18 0.12 -0.04 2.88 3.15 1sufA1 ASN 431 HB3 0.01 -0.12 -0.03 -0.04 2.79 2.61 1sufA1 ASN 431 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.89 1sufA1 ASN 431 HD22 0.01 0.44 0.07 -0.04 7.74 8.22 1sufA1 VAL 432 H 0.01 0.47 -0.05 -0.55 8.24 8.12 1sufA1 VAL 432 HA 0.02 0.43 0.65 -0.75 4.13 4.47 1sufA1 VAL 432 HB 0.02 0.05 0.19 -0.04 2.12 2.33 1sufA1 VAL 432 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 1sufA1 VAL 432 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1sufA1 VAL 433 H 0.02 0.51 -0.11 -0.55 8.24 8.11 1sufA1 VAL 433 HA 0.03 0.08 0.39 -0.75 4.13 3.87 1sufA1 VAL 433 HB 0.02 0.05 0.18 -0.04 2.12 2.33 1sufA1 VAL 433 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 1sufA1 VAL 433 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1sufA1 ASN 434 H 0.02 0.47 -0.05 -0.55 8.53 8.42 1sufA1 ASN 434 HA 0.02 0.11 0.55 -0.75 4.76 4.68 1sufA1 ASN 434 HB2 0.01 -0.07 0.15 -0.04 2.88 2.92 1sufA1 ASN 434 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1sufA1 ASN 434 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1sufA1 ASN 434 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1sufA1 GLY 435 H 0.03 0.37 -0.61 -0.55 8.43 7.67 1sufA1 GLY 435 HA2 0.04 0.18 0.17 -0.51 4.01 3.89 1sufA1 GLY 435 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1sufA1 ASN 436 H 0.02 0.08 -0.30 -0.55 8.53 7.78 1sufA1 ASN 436 HA 0.02 -0.06 0.45 -0.75 4.76 4.41 1sufA1 ASN 436 HB2 0.01 0.00 0.06 -0.04 2.88 2.92 1sufA1 ASN 436 HB3 0.01 0.06 -0.03 -0.04 2.79 2.79 1sufA1 ASN 436 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1sufA1 ASN 436 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1sufA1 ILE 437 H 0.02 0.62 -0.25 -0.55 8.25 8.09 1sufA1 ILE 437 HA 0.02 0.28 0.78 -0.75 4.18 4.50 1sufA1 ILE 437 HB 0.01 -0.02 -0.24 -0.04 1.89 1.60 1sufA1 ILE 437 HG12 0.01 -0.08 -0.29 -0.04 1.49 1.09 1sufA1 ILE 437 HG13 0.00 -0.04 -0.09 -0.04 1.21 1.04 1sufA1 ILE 437 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.77 1sufA1 ILE 437 HD13 0.01 0.03 -0.06 -0.04 0.88 0.81 1sufA1 ARG 438 H 0.03 0.56 0.08 -0.55 8.46 8.58 1sufA1 ARG 438 HA 0.05 0.13 0.47 -0.75 4.34 4.24 1sufA1 ARG 438 HB2 0.05 0.12 0.09 -0.04 1.90 2.11 1sufA1 ARG 438 HB3 0.03 -0.11 -0.11 -0.04 1.80 1.58 1sufA1 ARG 438 HG2 0.04 -0.06 -0.23 -0.04 1.67 1.38 1sufA1 ARG 438 HG3 0.08 -0.00 0.04 -0.04 1.67 1.75 1sufA1 ARG 438 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.15 1sufA1 ARG 438 HD3 0.07 -0.10 -0.01 -0.04 3.22 3.13 1sufA1 GLY 439 H 0.01 0.16 0.10 -0.55 8.43 8.15 1sufA1 GLY 439 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 1sufA1 GLY 439 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 1sufA1 VAL 440 H -0.02 0.70 0.41 -0.55 8.24 8.78 1sufA1 VAL 440 HA -0.02 0.37 1.01 -0.75 4.13 4.74 1sufA1 VAL 440 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 1sufA1 VAL 440 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 1sufA1 VAL 440 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 1sufA1 CYS 441 H -0.06 0.62 0.28 -0.55 8.50 8.79 1sufA1 CYS 441 HA -0.16 0.31 0.84 -0.75 4.58 4.82 1sufA1 CYS 441 HB2 -0.16 0.06 -0.19 -0.04 2.97 2.65 1sufA1 CYS 441 HB3 -0.20 -0.03 -0.01 -0.04 2.97 2.69 1sufA1 LEU 442 H -0.15 0.66 0.31 -0.55 8.37 8.64 1sufA1 LEU 442 HA -0.06 0.27 0.87 -0.75 4.35 4.68 1sufA1 LEU 442 HB2 -0.02 0.05 0.01 -0.04 1.64 1.64 1sufA1 LEU 442 HB3 -0.07 0.07 0.18 -0.04 1.64 1.78 1sufA1 LEU 442 HG -0.01 -0.14 -0.51 -0.04 1.64 0.94 1sufA1 LEU 442 HD13 0.04 0.01 -0.19 -0.04 0.93 0.74 1sufA1 LEU 442 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1sufA1 PHE 443 H 0.08 0.70 0.35 -0.55 8.34 8.92 1sufA1 PHE 443 HA 0.10 0.27 1.03 -0.75 4.62 5.26 1sufA1 PHE 443 HB2 -0.04 0.02 0.10 -0.04 3.15 3.20 1sufA1 PHE 443 HB3 0.11 -0.14 -0.00 -0.04 3.06 2.98 1sufA1 PHE 443 HD2 0.12 0.02 0.01 -0.04 7.28 7.38 1sufA1 PHE 443 HE2 0.02 0.03 -0.09 -0.04 7.38 7.30 1sufA1 PHE 443 HZ 0.00 0.02 -0.30 -0.04 7.32 7.00 1sufA1 ALA 444 H 0.30 0.66 0.39 -0.55 8.40 9.21 1sufA1 ALA 444 HA 0.07 0.09 0.91 -0.75 4.34 4.65 1sufA1 ALA 444 HB3 0.01 0.02 -0.16 -0.04 1.41 1.25 1sufA1 GLY 445 H 0.07 0.06 0.12 -0.55 8.43 8.13 1sufA1 GLY 445 HA2 0.10 -0.05 0.34 -0.51 4.01 3.89 1sufA1 GLY 445 HA3 0.12 0.14 0.38 -0.51 4.01 4.14 1sufA1 CYS 446 H 0.12 0.03 0.13 -0.55 8.50 8.23 1sufA1 CYS 446 HA 0.12 -0.08 0.24 -0.75 4.58 4.11 1sufA1 CYS 446 HB2 0.07 0.31 0.01 -0.04 2.97 3.32 1sufA1 CYS 446 HB3 0.09 0.07 0.26 -0.04 2.97 3.34 1sufA1 ASN 447 H 0.11 -0.09 0.20 -0.55 8.53 8.21 1sufA1 ASN 447 HA 0.15 0.23 0.72 -0.75 4.76 5.10 1sufA1 ASN 447 HB2 0.08 -0.33 0.14 -0.04 2.88 2.73 1sufA1 ASN 447 HB3 0.10 0.14 0.13 -0.04 2.79 3.12 1sufA1 ASN 447 HD21 0.20 0.07 0.04 -0.04 7.03 7.30 1sufA1 ASN 447 HD22 0.27 0.05 0.16 -0.04 7.74 8.18 1sufA1 ASN 448 H 0.01 0.32 0.16 -0.55 8.53 8.48 1sufA1 ASN 448 HA -0.08 0.04 0.77 -0.75 4.76 4.74 1sufA1 ASN 448 HB2 -0.05 0.30 -0.43 -0.04 2.88 2.67 1sufA1 ASN 448 HB3 -0.06 -0.03 -0.01 -0.04 2.79 2.65 1sufA1 ASN 448 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.93 1sufA1 ASN 448 HD22 -0.06 0.58 0.10 -0.04 7.74 8.31 1sufA1 VAL 449 H -0.24 0.15 0.14 -0.55 8.24 7.73 1sufA1 VAL 449 HA -0.22 0.10 0.27 -0.75 4.13 3.54 1sufA1 VAL 449 HB -0.45 -0.10 0.12 -0.04 2.12 1.65 1sufA1 VAL 449 HG13 -0.71 0.03 -0.08 -0.04 0.97 0.17 1sufA1 VAL 449 HG23 -0.65 0.04 -0.05 -0.04 0.95 0.25 1sufA1 LYS 450 H -0.26 -0.04 -0.41 -0.55 8.42 7.15 1sufA1 LYS 450 HA -0.24 0.12 0.41 -0.75 4.32 3.85 1sufA1 LYS 450 HB2 -0.10 -0.03 -0.01 -0.04 1.87 1.69 1sufA1 LYS 450 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 1sufA1 LYS 450 HG2 -0.20 0.06 -0.01 -0.04 1.46 1.28 1sufA1 LYS 450 HG3 -0.34 -0.14 -0.01 -0.04 1.46 0.93 1sufA1 LYS 450 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 1sufA1 LYS 450 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1sufA1 LYS 450 HE2 0.03 0.02 -0.02 -0.04 2.99 2.99 1sufA1 LYS 450 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1sufA1 VAL 451 H -0.02 0.46 -0.17 -0.55 8.24 7.96 1sufA1 VAL 451 HA 0.04 0.25 0.89 -0.75 4.13 4.55 1sufA1 VAL 451 HB -0.01 -0.14 0.14 -0.04 2.12 2.08 1sufA1 VAL 451 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.89 1sufA1 VAL 451 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.84 1sufA1 PRO 452 HA 0.16 0.26 0.29 -0.51 4.44 4.63 1sufA1 PRO 452 HB2 0.04 -0.14 0.01 -0.04 2.28 2.15 1sufA1 PRO 452 HB3 0.04 0.16 -0.19 -0.04 2.02 1.99 1sufA1 PRO 452 HG2 0.04 -0.01 0.09 -0.04 2.03 2.10 1sufA1 PRO 452 HG3 0.07 0.26 0.12 -0.04 2.03 2.44 1sufA1 PRO 452 HD2 0.04 -0.01 0.20 -0.04 3.68 3.87 1sufA1 PRO 452 HD3 0.07 0.26 0.25 -0.04 3.65 4.18 1sufA1 GLN 453 H 0.22 0.59 0.36 -0.55 8.47 9.09 1sufA1 GLN 453 HA 0.17 -0.00 0.37 -0.75 4.36 4.14 1sufA1 GLN 453 HB2 0.45 0.15 0.26 -0.04 2.15 2.97 1sufA1 GLN 453 HB3 0.23 -0.17 0.32 -0.04 2.02 2.36 1sufA1 GLN 453 HG2 0.20 0.05 -0.14 -0.04 2.40 2.47 1sufA1 GLN 453 HG3 0.21 -0.11 0.09 -0.04 2.39 2.55 1sufA1 GLN 453 HE21 0.19 -0.01 0.06 -0.04 6.97 7.17 1sufA1 GLN 453 HE22 0.17 -0.06 0.01 -0.04 7.69 7.78 1sufA1 ASP 454 H 0.14 0.11 0.23 -0.55 8.40 8.33 1sufA1 ASP 454 HA 0.23 -0.06 0.34 -0.75 4.63 4.39 1sufA1 ASP 454 HB2 0.01 0.23 0.15 -0.04 2.71 3.06 1sufA1 ASP 454 HB3 -0.05 0.04 0.08 -0.04 2.70 2.72 1sufA1 GLN 455 H 0.02 0.63 -0.34 -0.55 8.47 8.23 1sufA1 GLN 455 HA -0.06 0.09 0.21 -0.75 4.36 3.84 1sufA1 GLN 455 HB2 0.00 0.05 -0.02 -0.04 2.15 2.14 1sufA1 GLN 455 HB3 -0.00 0.06 0.08 -0.04 2.02 2.11 1sufA1 GLN 455 HG2 -0.02 -0.04 -0.16 -0.04 2.40 2.14 1sufA1 GLN 455 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1sufA1 GLN 455 HE21 0.01 0.05 -0.00 -0.04 6.97 6.99 1sufA1 GLN 455 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1sufA1 ASN 456 H -0.09 0.07 -0.17 -0.55 8.53 7.80 1sufA1 ASN 456 HA -0.07 0.13 0.54 -0.75 4.76 4.60 1sufA1 ASN 456 HB2 -0.28 -0.12 -0.02 -0.04 2.88 2.42 1sufA1 ASN 456 HB3 -0.13 0.02 -0.01 -0.04 2.79 2.64 1sufA1 ASN 456 HD21 -0.04 0.14 0.16 -0.04 7.03 7.26 1sufA1 ASN 456 HD22 -0.10 0.42 0.20 -0.04 7.74 8.22 1sufA1 PHE 457 H -0.21 -0.02 -0.21 -0.55 8.34 7.35 1sufA1 PHE 457 HA -0.44 0.05 0.37 -0.75 4.62 3.85 1sufA1 PHE 457 HB2 -0.27 0.04 0.07 -0.04 3.15 2.95 1sufA1 PHE 457 HB3 -0.51 0.08 -0.09 -0.04 3.06 2.50 1sufA1 PHE 457 HD2 -0.26 0.01 0.02 -0.04 7.28 7.01 1sufA1 PHE 457 HE2 0.05 0.07 -0.05 -0.04 7.38 7.41 1sufA1 PHE 457 HZ 0.00 0.07 -0.32 -0.04 7.32 7.03 1sufA1 THR 458 H -0.13 0.56 -0.19 -0.55 8.28 7.97 1sufA1 THR 458 HA -0.50 0.07 0.28 -0.75 4.39 3.49 1sufA1 THR 458 HB 0.03 0.06 -0.03 -0.04 4.32 4.35 1sufA1 THR 458 HG23 -0.40 0.00 -0.07 -0.04 1.22 0.71 1sufA1 THR 459 H -0.08 0.41 -0.18 -0.55 8.28 7.88 1sufA1 THR 459 HA 0.00 0.07 0.41 -0.75 4.39 4.12 1sufA1 THR 459 HB -0.04 0.01 0.18 -0.04 4.32 4.44 1sufA1 THR 459 HG23 -0.00 -0.02 -0.16 -0.04 1.22 0.99 1sufA1 ILE 460 H -0.06 0.53 -0.14 -0.55 8.25 8.04 1sufA1 ILE 460 HA 0.04 0.05 0.43 -0.75 4.18 3.95 1sufA1 ILE 460 HB 0.12 0.03 0.09 -0.04 1.89 2.09 1sufA1 ILE 460 HG12 -0.03 0.10 0.04 -0.04 1.49 1.56 1sufA1 ILE 460 HG13 -0.02 0.01 0.10 -0.04 1.21 1.27 1sufA1 ILE 460 HG23 0.23 -0.01 -0.16 -0.04 0.93 0.95 1sufA1 ILE 460 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 1sufA1 ALA 461 H -0.20 0.58 -0.11 -0.55 8.40 8.12 1sufA1 ALA 461 HA 0.26 -0.01 0.29 -0.75 4.34 4.14 1sufA1 ALA 461 HB3 -0.40 -0.01 0.04 -0.04 1.41 1.01 1sufA1 ARG 462 H 0.08 0.57 -0.22 -0.55 8.46 8.33 1sufA1 ARG 462 HA 0.21 0.06 0.42 -0.75 4.34 4.27 1sufA1 ARG 462 HB2 0.09 0.07 0.16 -0.04 1.90 2.18 1sufA1 ARG 462 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.82 1sufA1 ARG 462 HG2 0.17 0.01 0.03 -0.04 1.67 1.84 1sufA1 ARG 462 HG3 0.39 0.05 0.07 -0.04 1.67 2.14 1sufA1 ARG 462 HD2 0.09 -0.04 -0.04 -0.04 3.22 3.18 1sufA1 ARG 462 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 1sufA1 LYS 463 H 0.07 0.38 -0.18 -0.55 8.42 8.14 1sufA1 LYS 463 HA 0.05 0.04 0.47 -0.75 4.32 4.13 1sufA1 LYS 463 HB2 0.03 -0.02 0.12 -0.04 1.87 1.97 1sufA1 LYS 463 HB3 0.04 0.06 0.16 -0.04 1.79 2.01 1sufA1 LYS 463 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.28 1sufA1 LYS 463 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 1sufA1 LYS 463 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1sufA1 LYS 463 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1sufA1 LYS 463 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1sufA1 LYS 463 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1sufA1 LEU 464 H 0.10 0.50 -0.08 -0.55 8.37 8.34 1sufA1 LEU 464 HA 0.05 0.04 0.41 -0.75 4.35 4.09 1sufA1 LEU 464 HB2 0.15 0.07 0.06 -0.04 1.64 1.87 1sufA1 LEU 464 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.55 1sufA1 LEU 464 HG 0.12 0.20 -0.02 -0.04 1.64 1.90 1sufA1 LEU 464 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1sufA1 LEU 464 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1sufA1 LEU 465 H 0.12 0.66 -0.06 -0.55 8.37 8.54 1sufA1 LEU 465 HA 0.07 0.10 0.49 -0.75 4.35 4.27 1sufA1 LEU 465 HB2 0.12 0.13 0.17 -0.04 1.64 2.01 1sufA1 LEU 465 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 1sufA1 LEU 465 HG 0.17 -0.00 0.06 -0.04 1.64 1.83 1sufA1 LEU 465 HD13 0.29 -0.05 -0.15 -0.04 0.93 0.98 1sufA1 LEU 465 HD23 0.10 0.03 0.06 -0.04 0.89 1.05 1sufA1 LYS 466 H 0.06 0.50 -0.09 -0.55 8.42 8.34 1sufA1 LYS 466 HA 0.03 0.03 0.50 -0.75 4.32 4.13 1sufA1 LYS 466 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1sufA1 LYS 466 HB3 0.03 -0.10 0.07 -0.04 1.79 1.75 1sufA1 LYS 466 HG2 0.04 0.20 0.14 -0.04 1.46 1.80 1sufA1 LYS 466 HG3 0.03 -0.12 0.04 -0.04 1.46 1.37 1sufA1 LYS 466 HD2 0.02 -0.11 -0.01 -0.04 1.69 1.55 1sufA1 LYS 466 HD3 0.02 0.02 -0.20 -0.04 1.68 1.48 1sufA1 LYS 466 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 1sufA1 LYS 466 HE3 0.01 -0.14 0.02 -0.04 2.99 2.84 1sufA1 GLN 467 H 0.05 0.34 -0.43 -0.55 8.47 7.88 1sufA1 GLN 467 HA 0.04 0.09 0.71 -0.75 4.36 4.45 1sufA1 GLN 467 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 1sufA1 GLN 467 HB3 0.05 -0.04 0.19 -0.04 2.02 2.17 1sufA1 GLN 467 HG2 0.04 0.02 -0.06 -0.04 2.40 2.36 1sufA1 GLN 467 HG3 0.04 -0.07 -0.01 -0.04 2.39 2.31 1sufA1 GLN 467 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.92 1sufA1 GLN 467 HE22 0.03 -0.00 -0.10 -0.04 7.69 7.58 1sufA1 ASN 468 H 0.04 0.39 -0.35 -0.55 8.53 8.06 1sufA1 ASN 468 HA 0.03 -0.01 0.35 -0.75 4.76 4.38 1sufA1 ASN 468 HB2 0.03 0.24 -0.04 -0.04 2.88 3.07 1sufA1 ASN 468 HB3 0.03 0.20 0.18 -0.04 2.79 3.15 1sufA1 ASN 468 HD21 0.02 -0.19 0.02 -0.04 7.03 6.84 1sufA1 ASN 468 HD22 0.03 0.20 -0.08 -0.04 7.74 7.85 1sufA1 VAL 469 H 0.04 0.49 -0.10 -0.55 8.24 8.12 1sufA1 VAL 469 HA 0.02 0.02 0.66 -0.75 4.13 4.07 1sufA1 VAL 469 HB 0.04 -0.08 -0.19 -0.04 2.12 1.85 1sufA1 VAL 469 HG13 -0.01 -0.01 -0.47 -0.04 0.97 0.44 1sufA1 VAL 469 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1sufA1 LEU 470 H 0.01 0.51 0.33 -0.55 8.37 8.68 1sufA1 LEU 470 HA 0.01 0.10 0.68 -0.75 4.35 4.39 1sufA1 LEU 470 HB2 -0.00 0.04 0.11 -0.04 1.64 1.75 1sufA1 LEU 470 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 1sufA1 LEU 470 HG -0.02 -0.06 -0.32 -0.04 1.64 1.20 1sufA1 LEU 470 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1sufA1 LEU 470 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1sufA1 VAL 471 H 0.03 0.32 0.22 -0.55 8.24 8.27 1sufA1 VAL 471 HA 0.02 0.22 0.94 -0.75 4.13 4.55 1sufA1 VAL 471 HB 0.12 0.10 0.18 -0.04 2.12 2.48 1sufA1 VAL 471 HG13 0.29 -0.04 -0.12 -0.04 0.97 1.06 1sufA1 VAL 471 HG23 0.14 0.06 -0.15 -0.04 0.95 0.96 1sufA1 VAL 472 H 0.01 0.65 0.42 -0.55 8.24 8.77 1sufA1 VAL 472 HA 0.04 0.22 0.92 -0.75 4.13 4.55 1sufA1 VAL 472 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 1sufA1 VAL 472 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 1sufA1 VAL 472 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1sufA1 ALA 473 H 0.07 0.51 0.37 -0.55 8.40 8.80 1sufA1 ALA 473 HA 0.06 0.30 1.02 -0.75 4.34 4.96 1sufA1 ALA 473 HB3 -0.06 -0.01 -0.29 -0.04 1.41 1.01 1sufA1 THR 474 H -0.00 0.57 0.34 -0.55 8.28 8.64 1sufA1 THR 474 HA 0.07 0.24 0.86 -0.75 4.39 4.81 1sufA1 THR 474 HB 0.09 0.11 -0.25 -0.04 4.32 4.22 1sufA1 THR 474 HG23 0.09 0.01 -0.47 -0.04 1.22 0.81 1sufA1 GLY 475 H 0.10 0.64 0.27 -0.55 8.43 8.89 1sufA1 GLY 475 HA2 0.07 -0.04 0.33 -0.51 4.01 3.87 1sufA1 GLY 475 HA3 0.05 -0.09 0.33 -0.51 4.01 3.78 1sufA1 CYS 476 H 0.01 0.10 0.15 -0.55 8.50 8.21 1sufA1 CYS 476 HA -0.22 0.07 0.54 -0.75 4.58 4.22 1sufA1 CYS 476 HB2 0.05 0.08 0.06 -0.04 2.97 3.12 1sufA1 CYS 476 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 1sufA1 GLY 477 H -0.19 0.14 -0.11 -0.55 8.43 7.72 1sufA1 GLY 477 HA2 -1.85 0.04 0.48 -0.51 4.01 2.18 1sufA1 GLY 477 HA3 -0.58 0.09 0.05 -0.51 4.01 3.07 1sufA1 ALA 478 H -0.28 0.44 -0.42 -0.55 8.40 7.60 1sufA1 ALA 478 HA -0.35 0.13 0.28 -0.75 4.34 3.65 1sufA1 ALA 478 HB3 -0.69 0.05 -0.31 -0.04 1.41 0.42 1sufA1 GLY 479 H -0.44 0.26 -0.37 -0.55 8.43 7.33 1sufA1 GLY 479 HA2 -0.63 0.10 0.21 -0.51 4.01 3.17 1sufA1 GLY 479 HA3 -1.52 -0.10 0.14 -0.51 4.01 2.03 1sufA1 ALA 480 H -0.46 0.53 -0.26 -0.55 8.40 7.66 1sufA1 ALA 480 HA -0.03 -0.03 0.34 -0.75 4.34 3.86 1sufA1 ALA 480 HB3 -0.29 0.01 0.07 -0.04 1.41 1.16 1sufA1 LEU 481 H -0.37 0.50 -0.30 -0.55 8.37 7.65 1sufA1 LEU 481 HA -0.25 0.07 0.29 -0.75 4.35 3.71 1sufA1 LEU 481 HB2 -0.26 0.04 -0.01 -0.04 1.64 1.37 1sufA1 LEU 481 HB3 -0.19 0.04 -0.13 -0.04 1.64 1.31 1sufA1 LEU 481 HG -0.55 -0.04 -0.08 -0.04 1.64 0.93 1sufA1 LEU 481 HD13 -0.36 -0.00 -0.19 -0.04 0.93 0.33 1sufA1 LEU 481 HD23 -1.03 0.03 -0.21 -0.04 0.89 -0.36 1sufA1 MET 482 H -0.13 0.66 -0.26 -0.55 8.47 8.18 1sufA1 MET 482 HA 0.07 -0.03 0.27 -0.75 4.52 4.07 1sufA1 MET 482 HB2 0.06 0.02 -0.10 -0.04 2.15 2.09 1sufA1 MET 482 HB3 -0.03 0.06 -0.05 -0.04 2.03 1.98 1sufA1 MET 482 HG2 -0.07 0.11 0.05 -0.04 2.63 2.68 1sufA1 MET 482 HG3 0.06 -0.01 -0.35 -0.04 2.56 2.22 1sufA1 MET 482 HE3 0.10 0.02 -0.35 -0.04 2.10 1.82 1sufA1 ARG 483 H -0.01 0.47 -0.31 -0.55 8.46 8.07 1sufA1 ARG 483 HA -0.01 0.05 0.25 -0.75 4.34 3.88 1sufA1 ARG 483 HB2 -0.02 0.08 0.04 -0.04 1.90 1.95 1sufA1 ARG 483 HB3 -0.14 -0.09 0.02 -0.04 1.80 1.55 1sufA1 ARG 483 HG2 0.05 0.01 -0.13 -0.04 1.67 1.56 1sufA1 ARG 483 HG3 0.11 0.10 -0.06 -0.04 1.67 1.78 1sufA1 ARG 483 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.16 1sufA1 ARG 483 HD3 0.13 0.01 -0.08 -0.04 3.22 3.24 1sufA1 HIS 484 H 0.20 0.29 -0.60 -0.55 8.41 7.75 1sufA1 HIS 484 HA 0.08 0.16 0.82 -0.75 4.63 4.94 1sufA1 HIS 484 HB2 0.26 0.04 0.04 -0.04 3.26 3.57 1sufA1 HIS 484 HB3 0.28 0.02 0.13 -0.04 3.20 3.59 1sufA1 HIS 484 HD2 0.01 0.26 -0.04 -0.04 6.97 7.16 1sufA1 HIS 484 HE1 0.04 0.24 -0.36 -0.04 7.75 7.63 1sufA1 GLY 485 H 0.12 0.39 -0.22 -0.55 8.43 8.17 1sufA1 GLY 485 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1sufA1 GLY 485 HA3 -0.02 0.15 0.49 -0.51 4.01 4.12 1sufA1 PHE 486 H 0.40 0.51 -0.06 -0.55 8.34 8.63 1sufA1 PHE 486 HA 0.01 0.18 0.28 -0.75 4.62 4.34 1sufA1 PHE 486 HB2 -0.02 -0.07 -0.09 -0.04 3.15 2.92 1sufA1 PHE 486 HB3 -0.01 -0.00 -0.04 -0.04 3.06 2.97 1sufA1 PHE 486 HD2 0.02 0.03 -0.16 -0.04 7.28 7.14 1sufA1 PHE 486 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.23 1sufA1 PHE 486 HZ -0.03 0.03 -0.02 -0.04 7.32 7.25 1sufA1 MET 487 H 0.12 0.07 -0.38 -0.55 8.47 7.73 1sufA1 MET 487 HA 0.11 0.26 0.86 -0.75 4.52 4.99 1sufA1 MET 487 HB2 0.10 -0.08 0.03 -0.04 2.15 2.16 1sufA1 MET 487 HB3 0.13 0.05 0.27 -0.04 2.03 2.43 1sufA1 MET 487 HG2 0.14 -0.08 -0.04 -0.04 2.63 2.61 1sufA1 MET 487 HG3 0.13 0.33 -0.00 -0.04 2.56 2.98 1sufA1 MET 487 HE3 -0.13 -0.03 -0.25 -0.04 2.10 1.65 1sufA1 ASP 488 H 0.04 0.41 -0.23 -0.55 8.40 8.07 1sufA1 ASP 488 HA 0.04 0.21 0.88 -0.75 4.63 5.01 1sufA1 ASP 488 HB2 0.02 0.21 0.12 -0.04 2.71 3.03 1sufA1 ASP 488 HB3 -0.00 0.11 0.24 -0.04 2.70 3.00 1sufA1 PRO 489 HA 0.02 0.10 0.28 -0.51 4.44 4.32 1sufA1 PRO 489 HB2 0.02 0.01 -0.10 -0.04 2.28 2.17 1sufA1 PRO 489 HB3 0.03 0.34 -0.18 -0.04 2.02 2.18 1sufA1 PRO 489 HG2 0.04 0.05 0.00 -0.04 2.03 2.08 1sufA1 PRO 489 HG3 0.07 0.10 -0.04 -0.04 2.03 2.12 1sufA1 PRO 489 HD2 0.04 0.04 0.16 -0.04 3.68 3.88 1sufA1 PRO 489 HD3 0.06 0.25 0.14 -0.04 3.65 4.07 1sufA1 ALA 490 H 0.01 0.07 -0.40 -0.55 8.40 7.53 1sufA1 ALA 490 HA -0.00 0.11 0.41 -0.75 4.34 4.10 1sufA1 ALA 490 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1sufA1 ASN 491 H -0.02 0.60 -0.32 -0.55 8.53 8.25 1sufA1 ASN 491 HA -0.05 0.10 0.79 -0.75 4.76 4.85 1sufA1 ASN 491 HB2 -0.09 0.24 0.13 -0.04 2.88 3.12 1sufA1 ASN 491 HB3 -0.14 -0.07 0.14 -0.04 2.79 2.67 1sufA1 ASN 491 HD21 -0.05 -0.10 0.07 -0.04 7.03 6.91 1sufA1 ASN 491 HD22 -0.07 0.50 0.25 -0.04 7.74 8.37 1sufA1 VAL 492 H -0.01 0.49 -0.22 -0.55 8.24 7.94 1sufA1 VAL 492 HA -0.02 0.04 0.43 -0.75 4.13 3.82 1sufA1 VAL 492 HB -0.00 0.08 0.12 -0.04 2.12 2.28 1sufA1 VAL 492 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.76 1sufA1 VAL 492 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1sufA1 ASP 493 H -0.01 0.16 -0.16 -0.55 8.40 7.84 1sufA1 ASP 493 HA -0.01 0.11 0.33 -0.75 4.63 4.31 1sufA1 ASP 493 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 1sufA1 ASP 493 HB3 -0.01 0.01 -0.06 -0.04 2.70 2.61 1sufA1 GLU 494 H -0.03 0.05 -0.32 -0.55 8.60 7.75 1sufA1 GLU 494 HA -0.02 0.06 0.51 -0.75 4.29 4.08 1sufA1 GLU 494 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 1sufA1 GLU 494 HB3 -0.06 0.08 0.10 -0.04 1.99 2.07 1sufA1 GLU 494 HG2 -0.05 0.05 -0.26 -0.04 2.34 2.04 1sufA1 GLU 494 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.25 1sufA1 LEU 495 H -0.05 0.34 -0.17 -0.55 8.37 7.95 1sufA1 LEU 495 HA -0.03 0.08 0.48 -0.75 4.35 4.12 1sufA1 LEU 495 HB2 -0.06 0.09 0.07 -0.04 1.64 1.69 1sufA1 LEU 495 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.45 1sufA1 LEU 495 HG -0.19 0.02 -0.01 -0.04 1.64 1.42 1sufA1 LEU 495 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.24 1sufA1 LEU 495 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.54 1sufA1 CYS 496 H -0.01 0.56 0.02 -0.55 8.50 8.52 1sufA1 CYS 496 HA 0.03 0.13 0.51 -0.75 4.58 4.50 1sufA1 CYS 496 HB2 0.01 0.06 0.07 -0.04 2.97 3.06 1sufA1 CYS 496 HB3 0.02 -0.07 -0.01 -0.04 2.97 2.87 1sufA1 GLY 497 H 0.03 0.49 0.29 -0.55 8.43 8.69 1sufA1 GLY 497 HA2 0.02 0.11 0.57 -0.51 4.01 4.19 1sufA1 GLY 497 HA3 0.02 0.10 0.44 -0.51 4.01 4.06 1sufA1 ASP 498 H 0.01 0.17 0.21 -0.55 8.40 8.24 1sufA1 ASP 498 HA 0.01 0.10 0.33 -0.75 4.63 4.31 1sufA1 ASP 498 HB2 0.01 -0.01 0.18 -0.04 2.71 2.84 1sufA1 ASP 498 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 1sufA1 GLY 499 H 0.01 0.11 -0.08 -0.55 8.43 7.93 1sufA1 GLY 499 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 1sufA1 GLY 499 HA3 0.01 0.20 0.39 -0.51 4.01 4.10 1sufA1 LEU 500 H 0.02 0.04 -0.11 -0.55 8.37 7.77 1sufA1 LEU 500 HA 0.01 0.10 0.42 -0.75 4.35 4.12 1sufA1 LEU 500 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1sufA1 LEU 500 HB3 0.02 0.01 0.13 -0.04 1.64 1.75 1sufA1 LEU 500 HG 0.01 -0.03 -0.28 -0.04 1.64 1.30 1sufA1 LEU 500 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1sufA1 LEU 500 HD23 0.03 0.03 0.01 -0.04 0.89 0.93 1sufA1 LYS 501 H 0.01 0.68 -0.20 -0.55 8.42 8.35 1sufA1 LYS 501 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1sufA1 LYS 501 HB2 0.01 0.12 -0.05 -0.04 1.87 1.90 1sufA1 LYS 501 HB3 0.01 0.08 0.05 -0.04 1.79 1.88 1sufA1 LYS 501 HG2 0.00 -0.03 -0.28 -0.04 1.46 1.11 1sufA1 LYS 501 HG3 0.00 -0.08 -0.06 -0.04 1.46 1.29 1sufA1 LYS 501 HD2 0.00 -0.08 -0.09 -0.04 1.69 1.48 1sufA1 LYS 501 HD3 0.00 0.09 -0.15 -0.04 1.68 1.58 1sufA1 LYS 501 HE2 0.00 0.07 -0.06 -0.04 2.99 2.96 1sufA1 LYS 501 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 1sufA1 ALA 502 H 0.01 0.55 -0.25 -0.55 8.40 8.15 1sufA1 ALA 502 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 1sufA1 ALA 502 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1sufA1 VAL 503 H 0.01 0.50 -0.23 -0.55 8.24 7.97 1sufA1 VAL 503 HA 0.00 0.01 0.43 -0.75 4.13 3.82 1sufA1 VAL 503 HB 0.00 0.14 0.12 -0.04 2.12 2.33 1sufA1 VAL 503 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 1sufA1 VAL 503 HG23 0.01 0.04 -0.05 -0.04 0.95 0.90 1sufA1 LEU 504 H -0.00 0.76 0.00 -0.55 8.37 8.59 1sufA1 LEU 504 HA -0.02 -0.01 0.39 -0.75 4.35 3.96 1sufA1 LEU 504 HB2 -0.00 0.06 0.06 -0.04 1.64 1.72 1sufA1 LEU 504 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.59 1sufA1 LEU 504 HG -0.01 0.12 -0.00 -0.04 1.64 1.71 1sufA1 LEU 504 HD13 -0.00 0.03 -0.21 -0.04 0.93 0.70 1sufA1 LEU 504 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 1sufA1 THR 505 H 0.00 0.62 -0.32 -0.55 8.28 8.03 1sufA1 THR 505 HA 0.01 -0.05 0.40 -0.75 4.39 4.00 1sufA1 THR 505 HB 0.01 0.12 0.10 -0.04 4.32 4.50 1sufA1 THR 505 HG23 0.01 -0.03 -0.16 -0.04 1.22 0.99 1sufA1 ALA 506 H 0.01 0.65 -0.03 -0.55 8.40 8.48 1sufA1 ALA 506 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 1sufA1 ALA 506 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1sufA1 ILE 507 H 0.01 0.58 -0.20 -0.55 8.25 8.08 1sufA1 ILE 507 HA 0.02 0.06 0.36 -0.75 4.18 3.86 1sufA1 ILE 507 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1sufA1 ILE 507 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.37 1sufA1 ILE 507 HG13 0.00 0.15 0.04 -0.04 1.21 1.36 1sufA1 ILE 507 HG23 0.03 0.01 -0.22 -0.04 0.93 0.70 1sufA1 ILE 507 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1sufA1 GLY 508 H 0.02 0.53 -0.05 -0.55 8.43 8.38 1sufA1 GLY 508 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 1sufA1 GLY 508 HA3 0.03 0.19 0.37 -0.51 4.01 4.09 1sufA1 GLU 509 H 0.02 0.74 -0.16 -0.55 8.60 8.65 1sufA1 GLU 509 HA 0.02 -0.23 0.52 -0.75 4.29 3.84 1sufA1 GLU 509 HB2 0.01 0.20 0.10 -0.04 2.09 2.36 1sufA1 GLU 509 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 1sufA1 GLU 509 HG2 0.01 -0.15 -0.04 -0.04 2.34 2.13 1sufA1 GLU 509 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 1sufA1 ALA 510 H 0.02 0.51 -0.24 -0.55 8.40 8.14 1sufA1 ALA 510 HA 0.01 -0.00 0.51 -0.75 4.34 4.10 1sufA1 ALA 510 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1sufA1 ASN 511 H 0.03 0.35 -0.51 -0.55 8.53 7.85 1sufA1 ASN 511 HA 0.02 0.12 0.75 -0.75 4.76 4.90 1sufA1 ASN 511 HB2 0.05 0.08 0.12 -0.04 2.88 3.09 1sufA1 ASN 511 HB3 0.04 -0.08 0.15 -0.04 2.79 2.86 1sufA1 ASN 511 HD21 0.04 0.26 0.14 -0.04 7.03 7.44 1sufA1 ASN 511 HD22 0.04 0.43 0.03 -0.04 7.74 8.20 1sufA1 GLY 512 H 0.02 0.33 -0.38 -0.55 8.43 7.85 1sufA1 GLY 512 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 1sufA1 GLY 512 HA3 0.01 0.02 0.39 -0.51 4.01 3.93 1sufA1 LEU 513 H 0.02 0.48 -0.01 -0.55 8.37 8.32 1sufA1 LEU 513 HA 0.02 0.37 1.32 -0.75 4.35 5.31 1sufA1 LEU 513 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.43 1sufA1 LEU 513 HB3 0.03 -0.04 0.01 -0.04 1.64 1.61 1sufA1 LEU 513 HG 0.04 0.28 -0.05 -0.04 1.64 1.87 1sufA1 LEU 513 HD13 0.06 0.07 -0.25 -0.04 0.93 0.77 1sufA1 LEU 513 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1sufA1 GLY 514 H 0.02 0.10 -0.10 -0.55 8.43 7.89 1sufA1 GLY 514 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1sufA1 GLY 514 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 1sufA1 GLY 515 H 0.02 0.16 -0.41 -0.55 8.43 7.66 1sufA1 GLY 515 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1sufA1 GLY 515 HA3 0.02 0.12 0.25 -0.51 4.01 3.88 1sufA1 PRO 516 HA 0.02 0.13 0.46 -0.51 4.44 4.53 1sufA1 PRO 516 HB2 0.01 0.29 -0.09 -0.04 2.28 2.45 1sufA1 PRO 516 HB3 0.01 -0.06 -0.13 -0.04 2.02 1.80 1sufA1 PRO 516 HG2 0.01 0.05 0.01 -0.04 2.03 2.07 1sufA1 PRO 516 HG3 0.01 -0.03 0.04 -0.04 2.03 2.00 1sufA1 PRO 516 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 1sufA1 PRO 516 HD3 0.01 0.08 0.14 -0.04 3.65 3.84 1sufA1 LEU 517 H 0.01 0.31 0.22 -0.55 8.37 8.37 1sufA1 LEU 517 HA 0.07 0.08 0.62 -0.75 4.35 4.37 1sufA1 LEU 517 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.56 1sufA1 LEU 517 HB3 -0.14 0.06 -0.00 -0.04 1.64 1.52 1sufA1 LEU 517 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1sufA1 LEU 517 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1sufA1 LEU 517 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 1sufA1 PRO 518 HA 0.03 0.05 0.25 -0.51 4.44 4.27 1sufA1 PRO 518 HB2 0.08 0.03 -0.04 -0.04 2.28 2.31 1sufA1 PRO 518 HB3 0.09 0.02 -0.16 -0.04 2.02 1.94 1sufA1 PRO 518 HG2 0.04 0.07 -0.05 -0.04 2.03 2.05 1sufA1 PRO 518 HG3 0.27 0.06 0.05 -0.04 2.03 2.37 1sufA1 PRO 518 HD2 -0.03 0.03 0.10 -0.04 3.68 3.75 1sufA1 PRO 518 HD3 0.19 0.14 0.12 -0.04 3.65 4.06 1sufA1 PRO 519 HA 0.03 0.06 0.24 -0.51 4.44 4.26 1sufA1 PRO 519 HB2 0.12 0.07 0.01 -0.04 2.28 2.44 1sufA1 PRO 519 HB3 0.05 -0.02 -0.01 -0.04 2.02 1.99 1sufA1 PRO 519 HG2 -0.04 0.02 -0.10 -0.04 2.03 1.87 1sufA1 PRO 519 HG3 -0.01 -0.04 -0.18 -0.04 2.03 1.76 1sufA1 PRO 519 HD2 0.05 0.11 -0.24 -0.04 3.68 3.57 1sufA1 PRO 519 HD3 0.02 0.03 -0.24 -0.04 3.65 3.43 1sufA1 VAL 520 H 0.08 0.34 -0.12 -0.55 8.24 8.00 1sufA1 VAL 520 HA 0.05 0.31 0.78 -0.75 4.13 4.52 1sufA1 VAL 520 HB 0.11 -0.03 -0.19 -0.04 2.12 1.97 1sufA1 VAL 520 HG13 0.04 -0.05 -0.44 -0.04 0.97 0.47 1sufA1 VAL 520 HG23 0.16 -0.01 -0.23 -0.04 0.95 0.82 1sufA1 LEU 521 H -0.01 0.58 0.27 -0.55 8.37 8.67 1sufA1 LEU 521 HA -0.07 0.17 0.78 -0.75 4.35 4.48 1sufA1 LEU 521 HB2 -0.07 -0.09 0.13 -0.04 1.64 1.58 1sufA1 LEU 521 HB3 -0.27 -0.01 -0.06 -0.04 1.64 1.26 1sufA1 LEU 521 HG -0.17 0.10 -0.08 -0.04 1.64 1.45 1sufA1 LEU 521 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 1sufA1 LEU 521 HD23 -0.77 0.03 -0.22 -0.04 0.89 -0.10 1sufA1 HIS 522 H 0.41 0.31 0.14 -0.55 8.41 8.72 1sufA1 HIS 522 HA 0.08 0.10 0.64 -0.75 4.63 4.70 1sufA1 HIS 522 HB2 0.11 0.18 0.09 -0.04 3.26 3.61 1sufA1 HIS 522 HB3 0.15 -0.13 0.25 -0.04 3.20 3.43 1sufA1 HIS 522 HD2 0.04 0.12 -0.15 -0.04 6.97 6.94 1sufA1 HIS 522 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 1sufA1 MET 523 H 0.26 0.63 0.39 -0.55 8.47 9.19 1sufA1 MET 523 HA 0.15 0.32 0.62 -0.75 4.52 4.85 1sufA1 MET 523 HB2 0.11 -0.07 -0.03 -0.04 2.15 2.13 1sufA1 MET 523 HB3 0.09 -0.08 0.08 -0.04 2.03 2.08 1sufA1 MET 523 HG2 0.14 0.32 -0.14 -0.04 2.63 2.91 1sufA1 MET 523 HG3 0.11 0.06 -0.09 -0.04 2.56 2.60 1sufA1 MET 523 HE3 0.06 -0.00 -0.25 -0.04 2.10 1.86 1sufA1 GLY 524 H 0.54 0.14 0.05 -0.55 8.43 8.61 1sufA1 GLY 524 HA2 -0.08 0.09 0.12 -0.51 4.01 3.62 1sufA1 GLY 524 HA3 0.04 0.21 0.78 -0.51 4.01 4.52 1sufA1 SER 525 H 0.06 0.23 0.13 -0.55 8.46 8.33 1sufA1 SER 525 HA 0.11 0.02 0.60 -0.75 4.49 4.47 1sufA1 SER 525 HB2 0.11 -0.14 0.25 -0.04 3.95 4.13 1sufA1 SER 525 HB3 0.07 0.20 0.13 -0.04 3.93 4.29 1sufA1 CYS 526 H 0.14 0.12 0.23 -0.55 8.50 8.44 1sufA1 CYS 526 HA 0.10 0.12 0.40 -0.75 4.58 4.44 1sufA1 CYS 526 HB2 0.24 0.01 0.18 -0.04 2.97 3.36 1sufA1 CYS 526 HB3 0.20 0.11 0.03 -0.04 2.97 3.28 1sufA1 VAL 527 H 0.07 0.06 -0.03 -0.55 8.24 7.79 1sufA1 VAL 527 HA -0.15 0.12 0.53 -0.75 4.13 3.88 1sufA1 VAL 527 HB -0.12 0.29 0.20 -0.04 2.12 2.45 1sufA1 VAL 527 HG13 -0.34 -0.01 0.07 -0.04 0.97 0.65 1sufA1 VAL 527 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1sufA1 ASP 528 H 0.04 -0.07 -0.54 -0.55 8.40 7.29 1sufA1 ASP 528 HA -0.02 0.08 0.44 -0.75 4.63 4.37 1sufA1 ASP 528 HB2 0.06 0.06 0.00 -0.04 2.71 2.79 1sufA1 ASP 528 HB3 0.03 0.32 0.20 -0.04 2.70 3.21 1sufA1 ASN 529 H 0.09 0.41 -0.49 -0.55 8.53 7.99 1sufA1 ASN 529 HA 0.13 0.04 0.52 -0.75 4.76 4.70 1sufA1 ASN 529 HB2 0.32 0.12 0.05 -0.04 2.88 3.33 1sufA1 ASN 529 HB3 0.42 0.05 -0.05 -0.04 2.79 3.16 1sufA1 ASN 529 HD21 0.05 -0.27 0.02 -0.04 7.03 6.78 1sufA1 ASN 529 HD22 0.09 0.20 0.11 -0.04 7.74 8.11 1sufA1 SER 530 H 0.03 0.60 -0.19 -0.55 8.46 8.35 1sufA1 SER 530 HA -0.09 0.08 0.48 -0.75 4.49 4.20 1sufA1 SER 530 HB2 -0.55 0.04 0.07 -0.04 3.95 3.46 1sufA1 SER 530 HB3 -0.14 -0.00 -0.07 -0.04 3.93 3.68 1sufA1 ARG 531 H -0.06 0.38 -0.31 -0.55 8.46 7.91 1sufA1 ARG 531 HA -0.13 0.05 0.43 -0.75 4.34 3.93 1sufA1 ARG 531 HB2 0.02 0.19 0.15 -0.04 1.90 2.21 1sufA1 ARG 531 HB3 0.00 -0.11 0.10 -0.04 1.80 1.75 1sufA1 ARG 531 HG2 -0.07 -0.04 0.09 -0.04 1.67 1.61 1sufA1 ARG 531 HG3 -0.04 -0.09 0.17 -0.04 1.67 1.66 1sufA1 ARG 531 HD2 0.02 0.32 0.19 -0.04 3.22 3.71 1sufA1 ARG 531 HD3 0.00 -0.25 0.19 -0.04 3.22 3.12 1sufA1 ALA 532 H 0.05 0.23 -0.18 -0.55 8.40 7.96 1sufA1 ALA 532 HA 0.05 0.06 0.48 -0.75 4.34 4.17 1sufA1 ALA 532 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 1sufA1 VAL 533 H 0.09 0.34 -0.21 -0.55 8.24 7.91 1sufA1 VAL 533 HA 0.10 0.05 0.44 -0.75 4.13 3.97 1sufA1 VAL 533 HB 0.04 0.13 0.15 -0.04 2.12 2.41 1sufA1 VAL 533 HG13 0.04 0.02 -0.10 -0.04 0.97 0.90 1sufA1 VAL 533 HG23 0.04 0.02 -0.03 -0.04 0.95 0.93 1sufA1 ALA 534 H 0.00 0.44 -0.12 -0.55 8.40 8.18 1sufA1 ALA 534 HA 0.12 0.11 0.45 -0.75 4.34 4.27 1sufA1 ALA 534 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 1sufA1 LEU 535 H 0.03 0.51 -0.15 -0.55 8.37 8.22 1sufA1 LEU 535 HA 0.03 0.01 0.47 -0.75 4.35 4.11 1sufA1 LEU 535 HB2 0.03 -0.07 0.10 -0.04 1.64 1.66 1sufA1 LEU 535 HB3 0.03 0.10 0.15 -0.04 1.64 1.88 1sufA1 LEU 535 HG 0.02 0.04 -0.26 -0.04 1.64 1.39 1sufA1 LEU 535 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1sufA1 LEU 535 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1sufA1 VAL 536 H 0.04 0.64 -0.08 -0.55 8.24 8.29 1sufA1 VAL 536 HA 0.02 0.03 0.39 -0.75 4.13 3.83 1sufA1 VAL 536 HB 0.05 0.02 0.13 -0.04 2.12 2.29 1sufA1 VAL 536 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1sufA1 VAL 536 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1sufA1 ALA 537 H 0.04 0.75 -0.04 -0.55 8.40 8.60 1sufA1 ALA 537 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 1sufA1 ALA 537 HB3 0.03 -0.00 0.14 -0.04 1.41 1.53 1sufA1 ALA 538 H 0.03 0.54 -0.26 -0.55 8.40 8.16 1sufA1 ALA 538 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1sufA1 ALA 538 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1sufA1 LEU 539 H 0.02 0.53 -0.14 -0.55 8.37 8.23 1sufA1 LEU 539 HA 0.01 -0.02 0.51 -0.75 4.35 4.10 1sufA1 LEU 539 HB2 0.01 0.11 0.15 -0.04 1.64 1.88 1sufA1 LEU 539 HB3 0.01 0.01 -0.05 -0.04 1.64 1.56 1sufA1 LEU 539 HG 0.02 0.06 0.02 -0.04 1.64 1.69 1sufA1 LEU 539 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1sufA1 LEU 539 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1sufA1 ALA 540 H 0.01 0.63 -0.06 -0.55 8.40 8.43 1sufA1 ALA 540 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1sufA1 ALA 540 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 1sufA1 ASN 541 H 0.01 0.64 -0.10 -0.55 8.53 8.52 1sufA1 ASN 541 HA -0.00 -0.02 0.45 -0.75 4.76 4.43 1sufA1 ASN 541 HB2 0.00 0.11 0.20 -0.04 2.88 3.15 1sufA1 ASN 541 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.72 1sufA1 ASN 541 HD21 -0.02 -0.07 -0.08 -0.04 7.03 6.82 1sufA1 ASN 541 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.63 1sufA1 ARG 542 H 0.01 0.53 -0.16 -0.55 8.46 8.28 1sufA1 ARG 542 HA 0.00 -0.02 0.37 -0.75 4.34 3.93 1sufA1 ARG 542 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1sufA1 ARG 542 HB3 0.01 0.12 0.15 -0.04 1.80 2.03 1sufA1 ARG 542 HG2 0.01 -0.12 -0.09 -0.04 1.67 1.43 1sufA1 ARG 542 HG3 0.01 0.07 -0.22 -0.04 1.67 1.48 1sufA1 ARG 542 HD2 0.00 0.06 0.11 -0.04 3.22 3.35 1sufA1 ARG 542 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 1sufA1 LEU 543 H 0.01 0.41 -0.31 -0.55 8.37 7.93 1sufA1 LEU 543 HA 0.01 0.05 0.59 -0.75 4.35 4.25 1sufA1 LEU 543 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 1sufA1 LEU 543 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1sufA1 LEU 543 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1sufA1 LEU 543 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1sufA1 LEU 543 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1sufA1 GLY 544 H 0.00 0.31 -0.24 -0.55 8.43 7.96 1sufA1 GLY 544 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 1sufA1 GLY 544 HA3 0.00 0.01 0.49 -0.51 4.01 4.01 1sufA1 VAL 545 H 0.00 0.47 0.03 -0.55 8.24 8.20 1sufA1 VAL 545 HA 0.00 0.15 0.89 -0.75 4.13 4.42 1sufA1 VAL 545 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 1sufA1 VAL 545 HG13 0.01 0.05 -0.25 -0.04 0.97 0.74 1sufA1 VAL 545 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1sufA1 ASP 546 H 0.01 0.14 0.10 -0.55 8.40 8.10 1sufA1 ASP 546 HA 0.01 0.07 0.62 -0.75 4.63 4.57 1sufA1 ASP 546 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 1sufA1 ASP 546 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1sufA1 LEU 547 H 0.01 0.14 0.19 -0.55 8.37 8.16 1sufA1 LEU 547 HA 0.01 0.07 0.30 -0.75 4.35 3.97 1sufA1 LEU 547 HB2 0.02 0.24 0.20 -0.04 1.64 2.06 1sufA1 LEU 547 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1sufA1 LEU 547 HG 0.02 -0.00 -0.05 -0.04 1.64 1.56 1sufA1 LEU 547 HD13 0.01 -0.02 0.11 -0.04 0.93 0.99 1sufA1 LEU 547 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1sufA1 ASP 548 H 0.01 0.00 -0.17 -0.55 8.40 7.69 1sufA1 ASP 548 HA 0.01 0.40 0.68 -0.75 4.63 4.96 1sufA1 ASP 548 HB2 0.03 0.08 0.23 -0.04 2.71 3.00 1sufA1 ASP 548 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 1sufA1 ARG 549 H 0.01 0.34 -0.52 -0.55 8.46 7.73 1sufA1 ARG 549 HA 0.00 0.19 0.81 -0.75 4.34 4.59 1sufA1 ARG 549 HB2 0.01 0.05 -0.01 -0.04 1.90 1.91 1sufA1 ARG 549 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 1sufA1 ARG 549 HG2 0.01 0.10 -0.11 -0.04 1.67 1.62 1sufA1 ARG 549 HG3 0.01 -0.16 -0.14 -0.04 1.67 1.34 1sufA1 ARG 549 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 1sufA1 ARG 549 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 1sufA1 LEU 550 H 0.00 0.36 -0.11 -0.55 8.37 8.07 1sufA1 LEU 550 HA 0.00 0.19 0.60 -0.75 4.35 4.39 1sufA1 LEU 550 HB2 -0.00 0.09 0.11 -0.04 1.64 1.79 1sufA1 LEU 550 HB3 -0.00 -0.05 -0.07 -0.04 1.64 1.48 1sufA1 LEU 550 HG 0.01 0.03 -0.07 -0.04 1.64 1.56 1sufA1 LEU 550 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 1sufA1 LEU 550 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1sufA1 PRO 551 HA -0.03 0.14 0.62 -0.51 4.44 4.67 1sufA1 PRO 551 HB2 -0.01 -0.01 0.35 -0.04 2.28 2.57 1sufA1 PRO 551 HB3 -0.01 0.10 0.13 -0.04 2.02 2.19 1sufA1 PRO 551 HG2 0.00 -0.11 0.09 -0.04 2.03 1.98 1sufA1 PRO 551 HG3 0.01 0.13 0.07 -0.04 2.03 2.19 1sufA1 PRO 551 HD2 0.00 -0.01 0.11 -0.04 3.68 3.74 1sufA1 PRO 551 HD3 0.00 0.27 0.14 -0.04 3.65 4.02 1sufA1 VAL 552 H -0.03 0.73 -0.07 -0.55 8.24 8.33 1sufA1 VAL 552 HA -0.04 0.20 0.96 -0.75 4.13 4.49 1sufA1 VAL 552 HB -0.02 0.10 -0.02 -0.04 2.12 2.14 1sufA1 VAL 552 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.67 1sufA1 VAL 552 HG23 -0.01 -0.03 -0.25 -0.04 0.95 0.62 1sufA1 VAL 553 H -0.08 0.56 0.39 -0.55 8.24 8.56 1sufA1 VAL 553 HA -0.12 0.29 0.89 -0.75 4.13 4.44 1sufA1 VAL 553 HB -0.13 -0.01 0.12 -0.04 2.12 2.06 1sufA1 VAL 553 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 1sufA1 VAL 553 HG23 -0.12 -0.01 -0.11 -0.04 0.95 0.66 1sufA1 ALA 554 H -0.14 0.64 0.40 -0.55 8.40 8.75 1sufA1 ALA 554 HA -0.16 0.18 0.99 -0.75 4.34 4.60 1sufA1 ALA 554 HB3 -0.12 -0.02 -0.04 -0.04 1.41 1.19 1sufA1 SER 555 H -0.12 0.67 0.32 -0.55 8.46 8.79 1sufA1 SER 555 HA 0.06 0.22 0.81 -0.75 4.49 4.83 1sufA1 SER 555 HB2 -0.00 0.14 -0.12 -0.04 3.95 3.92 1sufA1 SER 555 HB3 -0.24 -0.00 0.07 -0.04 3.93 3.72 1sufA1 ALA 556 H -0.05 0.83 0.15 -0.55 8.40 8.79 1sufA1 ALA 556 HA 0.10 0.31 0.86 -0.75 4.34 4.86 1sufA1 ALA 556 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 1sufA1 ALA 557 H -0.07 0.31 -0.10 -0.55 8.40 7.99 1sufA1 ALA 557 HA -0.15 0.11 0.03 -0.75 4.34 3.58 1sufA1 ALA 557 HB3 -0.53 0.02 -0.10 -0.04 1.41 0.76 1sufA1 GLU 558 H -0.26 0.08 -0.39 -0.55 8.60 7.48 1sufA1 GLU 558 HA -0.15 0.29 0.66 -0.75 4.29 4.34 1sufA1 GLU 558 HB2 -0.03 0.24 0.19 -0.04 2.09 2.46 1sufA1 GLU 558 HB3 -0.04 -0.15 0.17 -0.04 1.99 1.92 1sufA1 GLU 558 HG2 -0.20 0.25 -0.06 -0.04 2.34 2.28 1sufA1 GLU 558 HG3 -0.73 -0.10 -0.54 -0.04 2.34 0.93 1sufA1 ALA 559 H -0.10 0.27 -0.21 -0.55 8.40 7.82 1sufA1 ALA 559 HA 0.03 -0.29 0.14 -0.75 4.34 3.46 1sufA1 ALA 559 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.33 1sufA1 MET 560 H 0.04 -0.23 0.19 -0.55 8.47 7.93 1sufA1 MET 560 HA -0.03 0.29 0.86 -0.75 4.52 4.89 1sufA1 MET 560 HB2 -0.01 0.25 -0.03 -0.04 2.15 2.33 1sufA1 MET 560 HB3 0.05 -0.22 0.20 -0.04 2.03 2.02 1sufA1 MET 560 HG2 -0.04 0.08 0.05 -0.04 2.63 2.68 1sufA1 MET 560 HG3 -0.03 -0.01 0.09 -0.04 2.56 2.56 1sufA1 MET 560 HE3 0.11 -0.03 0.08 -0.04 2.10 2.22 1sufA1 HIS 561 H 0.14 -0.11 0.24 -0.55 8.41 8.13 1sufA1 HIS 561 HA -0.01 0.24 0.36 -0.75 4.63 4.46 1sufA1 HIS 561 HB2 0.02 0.03 0.20 -0.04 3.26 3.47 1sufA1 HIS 561 HB3 0.01 -0.17 0.15 -0.04 3.20 3.15 1sufA1 HIS 561 HD2 0.01 0.02 0.09 -0.04 6.97 7.04 1sufA1 HIS 561 HE1 -0.08 0.17 0.06 -0.04 7.75 7.86 1sufA1 GLU 562 H -0.47 0.22 0.22 -0.55 8.60 8.03 1sufA1 GLU 562 HA -0.02 0.17 0.54 -0.75 4.29 4.23 1sufA1 GLU 562 HB2 -0.08 -0.08 0.11 -0.04 2.09 1.99 1sufA1 GLU 562 HB3 -0.00 0.26 0.14 -0.04 1.99 2.34 1sufA1 GLU 562 HG2 -0.06 0.06 0.15 -0.04 2.34 2.45 1sufA1 GLU 562 HG3 -0.16 -0.04 0.14 -0.04 2.34 2.25 1sufA1 LYS 563 H 0.80 0.04 -0.13 -0.55 8.42 8.58 1sufA1 LYS 563 HA 0.07 0.12 0.58 -0.75 4.32 4.34 1sufA1 LYS 563 HB2 -0.10 -0.13 0.08 -0.04 1.87 1.68 1sufA1 LYS 563 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1sufA1 LYS 563 HG2 -0.63 0.21 0.16 -0.04 1.46 1.16 1sufA1 LYS 563 HG3 -0.14 -0.01 0.13 -0.04 1.46 1.40 1sufA1 LYS 563 HD2 -0.54 -0.01 -0.00 -0.04 1.69 1.09 1sufA1 LYS 563 HD3 -0.53 0.05 -0.01 -0.04 1.68 1.15 1sufA1 LYS 563 HE2 -1.13 0.02 0.05 -0.04 2.99 1.89 1sufA1 LYS 563 HE3 -0.87 -0.09 0.05 -0.04 2.99 2.04 1sufA1 ALA 564 H 0.13 0.15 -0.26 -0.55 8.40 7.88 1sufA1 ALA 564 HA 0.03 0.06 0.55 -0.75 4.34 4.22 1sufA1 ALA 564 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1sufA1 VAL 565 H 0.03 0.32 -0.16 -0.55 8.24 7.88 1sufA1 VAL 565 HA -0.01 0.08 0.49 -0.75 4.13 3.94 1sufA1 VAL 565 HB 0.01 0.11 0.10 -0.04 2.12 2.30 1sufA1 VAL 565 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1sufA1 VAL 565 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.83 1sufA1 ALA 566 H 0.07 0.44 -0.11 -0.55 8.40 8.25 1sufA1 ALA 566 HA 0.10 0.09 0.47 -0.75 4.34 4.25 1sufA1 ALA 566 HB3 0.19 0.03 0.13 -0.04 1.41 1.71 1sufA1 ILE 567 H -0.03 0.45 -0.14 -0.55 8.25 7.98 1sufA1 ILE 567 HA -1.52 0.07 0.40 -0.75 4.18 2.37 1sufA1 ILE 567 HB -0.17 -0.04 0.16 -0.04 1.89 1.81 1sufA1 ILE 567 HG12 0.12 0.05 -0.02 -0.04 1.49 1.60 1sufA1 ILE 567 HG13 0.21 0.03 0.02 -0.04 1.21 1.42 1sufA1 ILE 567 HG23 -0.70 0.00 -0.17 -0.04 0.93 0.01 1sufA1 ILE 567 HD13 0.13 -0.06 -0.08 -0.04 0.88 0.83 1sufA1 GLY 568 H -0.14 0.54 -0.18 -0.55 8.43 8.11 1sufA1 GLY 568 HA2 -0.22 0.01 0.29 -0.51 4.01 3.58 1sufA1 GLY 568 HA3 0.09 0.05 0.26 -0.51 4.01 3.90 1sufA1 THR 569 H 0.03 0.40 -0.38 -0.55 8.28 7.78 1sufA1 THR 569 HA 0.07 0.05 0.31 -0.75 4.39 4.06 1sufA1 THR 569 HB 0.13 0.08 0.16 -0.04 4.32 4.64 1sufA1 THR 569 HG23 0.15 -0.00 -0.11 -0.04 1.22 1.21 1sufA1 TRP 570 H -0.05 0.49 -0.05 -0.55 7.97 7.82 1sufA1 TRP 570 HA -0.00 0.09 0.55 -0.75 4.62 4.51 1sufA1 TRP 570 HB2 0.01 -0.00 -0.02 -0.04 3.23 3.18 1sufA1 TRP 570 HB3 0.03 0.01 -0.11 -0.04 3.23 3.12 1sufA1 TRP 570 HD1 0.05 0.07 -0.05 -0.04 7.22 7.25 1sufA1 TRP 570 HE1 -0.02 -0.12 -0.20 -0.04 10.20 9.82 1sufA1 TRP 570 HE3 -0.00 0.05 -0.64 -0.04 7.59 6.96 1sufA1 TRP 570 HZ2 -0.05 -0.11 -0.09 -0.04 7.44 7.15 1sufA1 TRP 570 HZ3 0.00 0.05 -0.15 -0.04 7.13 7.00 1sufA1 TRP 570 HH2 -0.01 -0.01 -0.27 -0.04 7.19 6.86 1sufA1 ALA 571 H -0.41 0.55 -0.25 -0.55 8.40 7.74 1sufA1 ALA 571 HA 0.17 0.02 0.43 -0.75 4.34 4.21 1sufA1 ALA 571 HB3 -0.31 0.02 -0.01 -0.04 1.41 1.06 1sufA1 VAL 572 H -0.28 0.45 -0.19 -0.55 8.24 7.67 1sufA1 VAL 572 HA -0.23 0.22 0.46 -0.75 4.13 3.83 1sufA1 VAL 572 HB -0.36 0.10 0.10 -0.04 2.12 1.92 1sufA1 VAL 572 HG13 -0.15 -0.02 -0.39 -0.04 0.97 0.37 1sufA1 VAL 572 HG23 -1.14 0.01 -0.15 -0.04 0.95 -0.36 1sufA1 THR 573 H 0.02 0.38 -0.23 -0.55 8.28 7.90 1sufA1 THR 573 HA 0.01 0.01 0.29 -0.75 4.39 3.95 1sufA1 THR 573 HB 0.14 0.00 0.13 -0.04 4.32 4.55 1sufA1 THR 573 HG23 0.06 0.00 -0.08 -0.04 1.22 1.16 1sufA1 ILE 574 H 0.12 0.50 -0.23 -0.55 8.25 8.09 1sufA1 ILE 574 HA 0.05 0.09 0.62 -0.75 4.18 4.19 1sufA1 ILE 574 HB 0.06 -0.07 0.11 -0.04 1.89 1.95 1sufA1 ILE 574 HG12 0.23 0.15 0.10 -0.04 1.49 1.92 1sufA1 ILE 574 HG13 0.10 0.05 -0.27 -0.04 1.21 1.05 1sufA1 ILE 574 HG23 0.08 0.00 -0.03 -0.04 0.93 0.94 1sufA1 ILE 574 HD13 0.24 -0.05 -0.08 -0.04 0.88 0.95 1sufA1 GLY 575 H 0.00 0.21 -0.51 -0.55 8.43 7.59 1sufA1 GLY 575 HA2 0.00 0.11 0.01 -0.51 4.01 3.62 1sufA1 GLY 575 HA3 0.01 0.03 0.65 -0.51 4.01 4.19 1sufA1 LEU 576 H -0.06 0.44 0.13 -0.55 8.37 8.32 1sufA1 LEU 576 HA -0.09 0.40 0.70 -0.75 4.35 4.60 1sufA1 LEU 576 HB2 -0.12 -0.18 -0.23 -0.04 1.64 1.07 1sufA1 LEU 576 HB3 -0.12 0.06 -0.15 -0.04 1.64 1.39 1sufA1 LEU 576 HG 0.01 -0.02 -0.19 -0.04 1.64 1.41 1sufA1 LEU 576 HD13 -0.00 -0.07 -0.22 -0.04 0.93 0.60 1sufA1 LEU 576 HD23 -0.02 0.07 -0.30 -0.04 0.89 0.60 1sufA1 PRO 577 HA -0.96 0.17 0.74 -0.51 4.44 3.87 1sufA1 PRO 577 HB2 -0.28 -0.11 0.11 -0.04 2.28 1.96 1sufA1 PRO 577 HB3 -0.80 0.02 0.09 -0.04 2.02 1.29 1sufA1 PRO 577 HG2 -0.12 0.05 0.07 -0.04 2.03 1.99 1sufA1 PRO 577 HG3 -0.15 0.12 0.11 -0.04 2.03 2.07 1sufA1 PRO 577 HD2 -0.14 0.25 0.43 -0.04 3.68 4.18 1sufA1 PRO 577 HD3 -0.11 0.38 0.36 -0.04 3.65 4.24 1sufA1 THR 578 H -0.38 0.68 0.35 -0.55 8.28 8.38 1sufA1 THR 578 HA -0.15 0.14 0.96 -0.75 4.39 4.59 1sufA1 THR 578 HB -0.48 0.00 0.08 -0.04 4.32 3.88 1sufA1 THR 578 HG23 -0.13 -0.04 -0.16 -0.04 1.22 0.86 1sufA1 HIS 579 H 0.03 0.79 0.39 -0.55 8.41 9.08 1sufA1 HIS 579 HA 0.02 0.31 0.85 -0.75 4.63 5.06 1sufA1 HIS 579 HB2 -0.04 0.07 0.06 -0.04 3.26 3.32 1sufA1 HIS 579 HB3 -0.05 -0.03 0.25 -0.04 3.20 3.32 1sufA1 HIS 579 HD2 0.00 0.13 -0.04 -0.04 6.97 7.02 1sufA1 HIS 579 HE1 -0.05 -0.06 -0.13 -0.04 7.75 7.47 1sufA1 ILE 580 H -0.17 0.72 0.38 -0.55 8.25 8.62 1sufA1 ILE 580 HA -0.34 0.12 0.75 -0.75 4.18 3.96 1sufA1 ILE 580 HB -0.08 0.01 0.01 -0.04 1.89 1.78 1sufA1 ILE 580 HG12 -0.16 0.13 -0.09 -0.04 1.49 1.33 1sufA1 ILE 580 HG13 -0.16 -0.07 0.11 -0.04 1.21 1.05 1sufA1 ILE 580 HG23 -0.15 0.02 0.03 -0.04 0.93 0.80 1sufA1 ILE 580 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.60 1sufA1 GLY 581 H -0.33 0.30 0.09 -0.55 8.43 7.95 1sufA1 GLY 581 HA2 -0.06 0.35 0.50 -0.51 4.01 4.28 1sufA1 GLY 581 HA3 -0.12 0.15 0.35 -0.51 4.01 3.89 1sufA1 VAL 582 H -0.14 0.08 -0.19 -0.55 8.24 7.44 1sufA1 VAL 582 HA -0.05 0.21 0.72 -0.75 4.13 4.25 1sufA1 VAL 582 HB -0.06 0.01 0.02 -0.04 2.12 2.04 1sufA1 VAL 582 HG13 -0.08 0.00 -0.24 -0.04 0.97 0.61 1sufA1 VAL 582 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.60 1sufA1 LEU 583 H -0.04 0.12 0.05 -0.55 8.37 7.95 1sufA1 LEU 583 HA -0.05 0.17 0.58 -0.75 4.35 4.29 1sufA1 LEU 583 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 1sufA1 LEU 583 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 1sufA1 LEU 583 HG -0.04 0.20 -0.11 -0.04 1.64 1.65 1sufA1 LEU 583 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1sufA1 LEU 583 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1sufA1 PRO 584 HA -0.08 0.14 0.64 -0.51 4.44 4.62 1sufA1 PRO 584 HB2 -0.15 0.03 -0.07 -0.04 2.28 2.04 1sufA1 PRO 584 HB3 -0.16 -0.03 0.00 -0.04 2.02 1.79 1sufA1 PRO 584 HG2 -0.16 -0.00 0.01 -0.04 2.03 1.84 1sufA1 PRO 584 HG3 -0.22 0.04 0.03 -0.04 2.03 1.84 1sufA1 PRO 584 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 1sufA1 PRO 584 HD3 -0.10 0.40 0.32 -0.04 3.65 4.23 1sufA1 PRO 585 HA -0.04 0.28 0.33 -0.51 4.44 4.50 1sufA1 PRO 585 HB2 -0.03 -0.03 0.15 -0.04 2.28 2.33 1sufA1 PRO 585 HB3 -0.03 0.19 0.05 -0.04 2.02 2.19 1sufA1 PRO 585 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 1sufA1 PRO 585 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1sufA1 PRO 585 HD2 -0.08 0.03 0.11 -0.04 3.68 3.70 1sufA1 PRO 585 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 1sufA1 ILE 586 H -0.06 0.52 0.09 -0.55 8.25 8.26 1sufA1 ILE 586 HA -0.05 0.24 0.97 -0.75 4.18 4.59 1sufA1 ILE 586 HB -0.05 -0.06 -0.02 -0.04 1.89 1.72 1sufA1 ILE 586 HG12 -0.10 0.05 -0.13 -0.04 1.49 1.27 1sufA1 ILE 586 HG13 -0.06 0.03 -0.25 -0.04 1.21 0.90 1sufA1 ILE 586 HG23 -0.09 -0.01 -0.29 -0.04 0.93 0.50 1sufA1 ILE 586 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.63 1sufA1 THR 587 H -0.04 0.18 0.19 -0.55 8.28 8.06 1sufA1 THR 587 HA -0.02 0.08 0.17 -0.75 4.39 3.86 1sufA1 THR 587 HB -0.00 0.01 0.08 -0.04 4.32 4.37 1sufA1 THR 587 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 1sufA1 GLY 588 H -0.05 0.52 -0.24 -0.55 8.43 8.11 1sufA1 GLY 588 HA2 -0.12 0.07 0.49 -0.51 4.01 3.93 1sufA1 GLY 588 HA3 -0.07 0.02 0.22 -0.51 4.01 3.67 1sufA1 SER 589 H -0.04 0.57 -0.36 -0.55 8.46 8.08 1sufA1 SER 589 HA -0.05 0.18 0.89 -0.75 4.49 4.76 1sufA1 SER 589 HB2 -0.04 0.09 -0.28 -0.04 3.95 3.69 1sufA1 SER 589 HB3 -0.03 0.07 0.09 -0.04 3.93 4.02 1sufA1 LEU 590 H -0.02 0.23 0.06 -0.55 8.37 8.09 1sufA1 LEU 590 HA 0.00 0.11 0.53 -0.75 4.35 4.24 1sufA1 LEU 590 HB2 0.02 0.09 0.12 -0.04 1.64 1.82 1sufA1 LEU 590 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 1sufA1 LEU 590 HG 0.01 -0.06 -0.16 -0.04 1.64 1.38 1sufA1 LEU 590 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1sufA1 LEU 590 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1sufA1 PRO 591 HA 0.00 0.11 0.46 -0.51 4.44 4.51 1sufA1 PRO 591 HB2 -0.00 -0.06 0.02 -0.04 2.28 2.20 1sufA1 PRO 591 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1sufA1 PRO 591 HG2 -0.01 0.02 0.08 -0.04 2.03 2.09 1sufA1 PRO 591 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1sufA1 PRO 591 HD2 -0.01 0.02 0.09 -0.04 3.68 3.74 1sufA1 PRO 591 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 1sufA1 VAL 592 H -0.01 0.11 -0.28 -0.55 8.24 7.51 1sufA1 VAL 592 HA 0.00 0.03 0.51 -0.75 4.13 3.92 1sufA1 VAL 592 HB -0.02 0.14 0.11 -0.04 2.12 2.31 1sufA1 VAL 592 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1sufA1 VAL 592 HG23 -0.01 -0.04 0.06 -0.04 0.95 0.92 1sufA1 THR 593 H -0.01 0.62 -0.05 -0.55 8.28 8.29 1sufA1 THR 593 HA -0.00 -0.02 0.48 -0.75 4.39 4.09 1sufA1 THR 593 HB 0.00 0.08 0.18 -0.04 4.32 4.55 1sufA1 THR 593 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1sufA1 GLN 594 H 0.01 0.66 -0.12 -0.55 8.47 8.48 1sufA1 GLN 594 HA 0.02 0.07 0.44 -0.75 4.36 4.14 1sufA1 GLN 594 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1sufA1 GLN 594 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1sufA1 GLN 594 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 1sufA1 GLN 594 HG3 0.01 0.23 0.06 -0.04 2.39 2.64 1sufA1 GLN 594 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 1sufA1 GLN 594 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1sufA1 ILE 595 H 0.02 0.50 -0.16 -0.55 8.25 8.07 1sufA1 ILE 595 HA 0.02 -0.06 0.54 -0.75 4.18 3.93 1sufA1 ILE 595 HB 0.02 0.12 0.20 -0.04 1.89 2.18 1sufA1 ILE 595 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 1sufA1 ILE 595 HG13 0.01 0.10 0.08 -0.04 1.21 1.37 1sufA1 ILE 595 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 1sufA1 ILE 595 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 1sufA1 LEU 596 H 0.05 0.54 -0.10 -0.55 8.37 8.31 1sufA1 LEU 596 HA 0.16 0.04 0.28 -0.75 4.35 4.08 1sufA1 LEU 596 HB2 0.06 0.10 0.12 -0.04 1.64 1.88 1sufA1 LEU 596 HB3 0.22 -0.06 0.03 -0.04 1.64 1.79 1sufA1 LEU 596 HG 0.05 0.06 0.04 -0.04 1.64 1.75 1sufA1 LEU 596 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1sufA1 LEU 596 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 1sufA1 THR 597 H 0.08 0.35 -0.24 -0.55 8.28 7.92 1sufA1 THR 597 HA 0.21 0.23 0.98 -0.75 4.39 5.06 1sufA1 THR 597 HB 0.11 0.03 0.17 -0.04 4.32 4.58 1sufA1 THR 597 HG23 0.10 -0.03 -0.08 -0.04 1.22 1.16 1sufA1 SER 598 H 0.05 0.14 -0.20 -0.55 8.46 7.91 1sufA1 SER 598 HA -0.08 0.22 0.85 -0.75 4.49 4.73 1sufA1 SER 598 HB2 -0.02 0.01 -0.14 -0.04 3.95 3.77 1sufA1 SER 598 HB3 -0.01 0.07 0.19 -0.04 3.93 4.14 1sufA1 SER 599 H 0.01 0.43 0.34 -0.55 8.46 8.69 1sufA1 SER 599 HA -0.02 0.12 0.16 -0.75 4.49 4.00 1sufA1 SER 599 HB2 -0.01 0.00 0.08 -0.04 3.95 3.99 1sufA1 SER 599 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1sufA1 VAL 600 H 0.03 0.54 -0.05 -0.55 8.24 8.20 1sufA1 VAL 600 HA -0.02 -0.01 0.48 -0.75 4.13 3.82 1sufA1 VAL 600 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1sufA1 VAL 600 HG13 0.07 0.09 -0.12 -0.04 0.97 0.97 1sufA1 VAL 600 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 1sufA1 LYS 601 H 0.00 0.42 -0.43 -0.55 8.42 7.86 1sufA1 LYS 601 HA 0.05 0.16 0.28 -0.75 4.32 4.05 1sufA1 LYS 601 HB2 -0.06 0.01 0.04 -0.04 1.87 1.81 1sufA1 LYS 601 HB3 -0.05 0.00 -0.06 -0.04 1.79 1.65 1sufA1 LYS 601 HG2 -0.08 0.07 -0.22 -0.04 1.46 1.20 1sufA1 LYS 601 HG3 -0.12 -0.00 -0.03 -0.04 1.46 1.27 1sufA1 LYS 601 HD2 -0.22 -0.06 0.01 -0.04 1.69 1.38 1sufA1 LYS 601 HD3 -0.31 0.01 -0.04 -0.04 1.68 1.30 1sufA1 LYS 601 HE2 -2.00 0.01 -0.08 -0.04 2.99 0.88 1sufA1 LYS 601 HE3 -0.52 0.04 0.06 -0.04 2.99 2.52 1sufA1 ASP 602 H -0.02 0.40 -0.25 -0.55 8.40 7.98 1sufA1 ASP 602 HA -0.00 0.11 0.47 -0.75 4.63 4.45 1sufA1 ASP 602 HB2 -0.01 0.09 0.07 -0.04 2.71 2.82 1sufA1 ASP 602 HB3 0.01 -0.04 0.09 -0.04 2.70 2.72 1sufA1 ILE 603 H -0.05 0.32 -0.43 -0.55 8.25 7.54 1sufA1 ILE 603 HA -0.26 0.13 0.76 -0.75 4.18 4.06 1sufA1 ILE 603 HB -0.14 0.04 0.20 -0.04 1.89 1.95 1sufA1 ILE 603 HG12 -0.20 0.02 -0.07 -0.04 1.49 1.19 1sufA1 ILE 603 HG13 -0.09 0.04 -0.06 -0.04 1.21 1.06 1sufA1 ILE 603 HG23 -0.62 -0.01 -0.08 -0.04 0.93 0.18 1sufA1 ILE 603 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.68 1sufA1 THR 604 H -0.04 0.49 0.20 -0.55 8.28 8.38 1sufA1 THR 604 HA 0.01 0.25 0.97 -0.75 4.39 4.86 1sufA1 THR 604 HB 0.01 0.27 0.14 -0.04 4.32 4.69 1sufA1 THR 604 HG23 -0.03 -0.06 -0.09 -0.04 1.22 1.01 1sufA1 GLY 605 H 0.01 0.22 0.11 -0.55 8.43 8.23 1sufA1 GLY 605 HA2 0.04 0.12 0.43 -0.51 4.01 4.08 1sufA1 GLY 605 HA3 0.03 0.06 0.62 -0.51 4.01 4.21 1sufA1 GLY 606 H 0.02 0.03 -0.59 -0.55 8.43 7.34 1sufA1 GLY 606 HA2 -0.03 0.21 0.17 -0.51 4.01 3.86 1sufA1 GLY 606 HA3 -0.07 0.06 0.10 -0.51 4.01 3.58 1sufA1 TYR 607 H -0.33 0.47 0.09 -0.55 8.29 7.96 1sufA1 TYR 607 HA -0.09 0.01 0.41 -0.75 4.56 4.14 1sufA1 TYR 607 HB2 -0.00 0.07 -0.10 -0.04 3.06 2.99 1sufA1 TYR 607 HB3 -0.03 0.11 -0.22 -0.04 2.98 2.80 1sufA1 TYR 607 HD2 -0.02 0.14 -0.44 -0.04 7.15 6.79 1sufA1 TYR 607 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 1sufA1 PHE 608 H 0.19 0.59 0.33 -0.55 8.34 8.90 1sufA1 PHE 608 HA -0.06 0.24 0.94 -0.75 4.62 4.99 1sufA1 PHE 608 HB2 0.02 0.06 -0.03 -0.04 3.15 3.15 1sufA1 PHE 608 HB3 -0.01 -0.10 -0.13 -0.04 3.06 2.79 1sufA1 PHE 608 HD2 -0.04 0.12 -0.01 -0.04 7.28 7.31 1sufA1 PHE 608 HE2 -0.06 -0.08 -0.12 -0.04 7.38 7.08 1sufA1 PHE 608 HZ -0.06 -0.08 -0.34 -0.04 7.32 6.81 1sufA1 ILE 609 H 0.16 0.69 0.21 -0.55 8.25 8.76 1sufA1 ILE 609 HA 0.17 0.17 0.72 -0.75 4.18 4.48 1sufA1 ILE 609 HB 0.14 -0.11 0.01 -0.04 1.89 1.88 1sufA1 ILE 609 HG12 0.23 0.09 -0.11 -0.04 1.49 1.65 1sufA1 ILE 609 HG13 0.01 0.02 -0.44 -0.04 1.21 0.76 1sufA1 ILE 609 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.81 1sufA1 ILE 609 HD13 -0.00 -0.00 -0.20 -0.04 0.88 0.64 1sufA1 VAL 610 H 0.10 0.23 0.01 -0.55 8.24 8.03 1sufA1 VAL 610 HA 0.01 0.20 0.86 -0.75 4.13 4.44 1sufA1 VAL 610 HB 0.02 0.00 0.13 -0.04 2.12 2.23 1sufA1 VAL 610 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.82 1sufA1 VAL 610 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 1sufA1 GLU 611 H 0.11 0.60 0.11 -0.55 8.60 8.88 1sufA1 GLU 611 HA 0.06 0.06 0.59 -0.75 4.29 4.25 1sufA1 GLU 611 HB2 0.08 0.13 -0.29 -0.04 2.09 1.98 1sufA1 GLU 611 HB3 0.14 -0.01 -0.07 -0.04 1.99 2.01 1sufA1 GLU 611 HG2 -0.00 -0.01 -0.30 -0.04 2.34 1.99 1sufA1 GLU 611 HG3 0.04 0.03 -0.26 -0.04 2.34 2.10 1sufA1 LEU 612 H 0.04 0.14 0.03 -0.55 8.37 8.04 1sufA1 LEU 612 HA 0.04 0.28 0.59 -0.75 4.35 4.51 1sufA1 LEU 612 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 1sufA1 LEU 612 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1sufA1 LEU 612 HG -0.01 0.13 -0.12 -0.04 1.64 1.60 1sufA1 LEU 612 HD13 -0.01 -0.01 -0.47 -0.04 0.93 0.39 1sufA1 LEU 612 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1sufA1 ASP 613 H 0.03 0.05 -0.13 -0.55 8.40 7.80 1sufA1 ASP 613 HA 0.01 0.24 0.76 -0.75 4.63 4.89 1sufA1 ASP 613 HB2 0.01 0.08 0.08 -0.04 2.71 2.83 1sufA1 ASP 613 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1sufA1 PRO 614 HA -0.03 0.09 0.32 -0.51 4.44 4.31 1sufA1 PRO 614 HB2 -0.02 0.04 0.02 -0.04 2.28 2.27 1sufA1 PRO 614 HB3 -0.03 0.00 0.13 -0.04 2.02 2.09 1sufA1 PRO 614 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 1sufA1 PRO 614 HG3 -0.02 0.05 0.02 -0.04 2.03 2.05 1sufA1 PRO 614 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 1sufA1 PRO 614 HD3 -0.00 0.37 0.26 -0.04 3.65 4.25 1sufA1 GLU 615 H -0.01 0.15 -0.12 -0.55 8.60 8.07 1sufA1 GLU 615 HA -0.01 0.15 0.50 -0.75 4.29 4.18 1sufA1 GLU 615 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.04 1sufA1 GLU 615 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 1sufA1 GLU 615 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 1sufA1 GLU 615 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1sufA1 THR 616 H -0.01 0.07 -0.28 -0.55 8.28 7.51 1sufA1 THR 616 HA -0.01 0.10 0.45 -0.75 4.39 4.18 1sufA1 THR 616 HB -0.00 0.08 0.07 -0.04 4.32 4.43 1sufA1 THR 616 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1sufA1 ALA 617 H -0.06 0.51 -0.18 -0.55 8.40 8.13 1sufA1 ALA 617 HA -0.16 0.02 0.29 -0.75 4.34 3.74 1sufA1 ALA 617 HB3 -0.45 0.03 -0.01 -0.04 1.41 0.94 1sufA1 ALA 618 H -0.07 0.55 -0.23 -0.55 8.40 8.11 1sufA1 ALA 618 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 1sufA1 ALA 618 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1sufA1 ASP 619 H -0.02 0.40 -0.22 -0.55 8.40 8.01 1sufA1 ASP 619 HA 0.00 0.05 0.40 -0.75 4.63 4.33 1sufA1 ASP 619 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1sufA1 ASP 619 HB3 0.00 -0.02 0.00 -0.04 2.70 2.65 1sufA1 LYS 620 H -0.04 0.51 -0.18 -0.55 8.42 8.16 1sufA1 LYS 620 HA -0.01 0.03 0.41 -0.75 4.32 3.99 1sufA1 LYS 620 HB2 -0.05 0.06 0.09 -0.04 1.87 1.94 1sufA1 LYS 620 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1sufA1 LYS 620 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1sufA1 LYS 620 HG3 -0.01 0.11 0.00 -0.04 1.46 1.53 1sufA1 LYS 620 HD2 0.01 -0.07 -0.18 -0.04 1.69 1.41 1sufA1 LYS 620 HD3 0.04 0.00 -0.09 -0.04 1.68 1.59 1sufA1 LYS 620 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1sufA1 LYS 620 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1sufA1 LEU 621 H -0.07 0.57 -0.15 -0.55 8.37 8.17 1sufA1 LEU 621 HA -0.06 0.04 0.45 -0.75 4.35 4.03 1sufA1 LEU 621 HB2 -0.08 0.08 0.10 -0.04 1.64 1.71 1sufA1 LEU 621 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.41 1sufA1 LEU 621 HG -0.14 0.02 -0.03 -0.04 1.64 1.45 1sufA1 LEU 621 HD13 -0.15 -0.04 -0.18 -0.04 0.93 0.52 1sufA1 LEU 621 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.69 1sufA1 LEU 622 H -0.03 0.61 -0.11 -0.55 8.37 8.29 1sufA1 LEU 622 HA -0.02 0.04 0.43 -0.75 4.35 4.05 1sufA1 LEU 622 HB2 0.00 0.08 0.14 -0.04 1.64 1.83 1sufA1 LEU 622 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1sufA1 LEU 622 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1sufA1 LEU 622 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1sufA1 LEU 622 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1sufA1 ALA 623 H -0.03 0.56 -0.18 -0.55 8.40 8.20 1sufA1 ALA 623 HA -0.14 0.02 0.45 -0.75 4.34 3.92 1sufA1 ALA 623 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1sufA1 ALA 624 H -0.04 0.48 -0.25 -0.55 8.40 8.05 1sufA1 ALA 624 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1sufA1 ALA 624 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1sufA1 ILE 625 H -0.06 0.53 -0.14 -0.55 8.25 8.03 1sufA1 ILE 625 HA -0.06 0.03 0.38 -0.75 4.18 3.77 1sufA1 ILE 625 HB -0.04 0.05 0.11 -0.04 1.89 1.97 1sufA1 ILE 625 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.21 1sufA1 ILE 625 HG13 -0.06 0.06 -0.07 -0.04 1.21 1.10 1sufA1 ILE 625 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1sufA1 ILE 625 HD13 -0.04 -0.05 -0.26 -0.04 0.88 0.49 1sufA1 ASN 626 H -0.14 0.60 -0.16 -0.55 8.53 8.28 1sufA1 ASN 626 HA -0.18 0.08 0.39 -0.75 4.76 4.29 1sufA1 ASN 626 HB2 -0.40 0.06 0.16 -0.04 2.88 2.66 1sufA1 ASN 626 HB3 -1.04 -0.08 0.03 -0.04 2.79 1.66 1sufA1 ASN 626 HD21 0.17 -0.05 -0.03 -0.04 7.03 7.08 1sufA1 ASN 626 HD22 0.05 -0.06 -0.08 -0.04 7.74 7.62 1sufA1 GLU 627 H -0.26 0.54 -0.23 -0.55 8.60 8.11 1sufA1 GLU 627 HA -0.34 -0.04 0.50 -0.75 4.29 3.67 1sufA1 GLU 627 HB2 -0.11 0.15 0.17 -0.04 2.09 2.26 1sufA1 GLU 627 HB3 -0.12 -0.06 0.05 -0.04 1.99 1.82 1sufA1 GLU 627 HG2 -0.22 -0.11 0.03 -0.04 2.34 2.01 1sufA1 GLU 627 HG3 -0.27 0.22 0.12 -0.04 2.34 2.37 1sufA1 ARG 628 H -0.10 0.44 -0.21 -0.55 8.46 8.04 1sufA1 ARG 628 HA -0.04 0.02 0.43 -0.75 4.34 3.99 1sufA1 ARG 628 HB2 -0.04 0.05 0.08 -0.04 1.90 1.94 1sufA1 ARG 628 HB3 -0.02 0.04 -0.43 -0.04 1.80 1.35 1sufA1 ARG 628 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 1sufA1 ARG 628 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.59 1sufA1 ARG 628 HD2 -0.01 0.03 -0.40 -0.04 3.22 2.80 1sufA1 ARG 628 HD3 -0.00 -0.10 -0.06 -0.04 3.22 3.02 1sufA1 ARG 629 H -0.09 0.54 -0.06 -0.55 8.46 8.30 1sufA1 ARG 629 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1sufA1 ARG 629 HB2 -0.03 0.02 0.16 -0.04 1.90 2.01 1sufA1 ARG 629 HB3 0.14 0.09 -0.08 -0.04 1.80 1.91 1sufA1 ARG 629 HG2 0.04 -0.01 0.11 -0.04 1.67 1.77 1sufA1 ARG 629 HG3 -0.00 0.10 0.09 -0.04 1.67 1.82 1sufA1 ARG 629 HD2 0.07 0.19 0.14 -0.04 3.22 3.58 1sufA1 ARG 629 HD3 0.15 -0.23 0.04 -0.04 3.22 3.14 1sufA1 ALA 630 H -0.19 0.62 -0.15 -0.55 8.40 8.14 1sufA1 ALA 630 HA 0.17 0.11 0.40 -0.75 4.34 4.27 1sufA1 ALA 630 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1sufA1 GLY 631 H -0.04 0.55 -0.18 -0.55 8.43 8.22 1sufA1 GLY 631 HA2 0.01 -0.06 0.44 -0.51 4.01 3.89 1sufA1 GLY 631 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1sufA1 LEU 632 H 0.02 0.46 -0.33 -0.55 8.37 7.97 1sufA1 LEU 632 HA 0.02 0.07 0.81 -0.75 4.35 4.49 1sufA1 LEU 632 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 1sufA1 LEU 632 HB3 0.02 -0.10 0.14 -0.04 1.64 1.66 1sufA1 LEU 632 HG 0.01 0.19 0.03 -0.04 1.64 1.83 1sufA1 LEU 632 HD13 0.01 -0.03 0.00 -0.04 0.93 0.88 1sufA1 LEU 632 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 1sufA1 GLY 633 H 0.05 0.47 -0.29 -0.55 8.43 8.12 1sufA1 GLY 633 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 1sufA1 GLY 633 HA3 0.04 -0.01 0.50 -0.51 4.01 4.03 1sufA1 LEU 634 H 0.09 0.51 -0.01 -0.55 8.37 8.42 1sufA1 LEU 634 HA 0.07 0.12 0.69 -0.75 4.35 4.47 1sufA1 LEU 634 HB2 0.10 -0.05 0.03 -0.04 1.64 1.68 1sufA1 LEU 634 HB3 0.08 0.14 0.08 -0.04 1.64 1.91 1sufA1 LEU 634 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 1sufA1 LEU 634 HD13 0.04 0.00 -0.04 -0.04 0.93 0.90 1sufA1 LEU 634 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1sufA1 PRO 635 HA 0.00 -0.01 0.55 -0.51 4.44 4.47 1sufA1 PRO 635 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1sufA1 PRO 635 HB3 -0.06 -0.06 0.09 -0.04 2.02 1.96 1sufA1 PRO 635 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1sufA1 PRO 635 HG3 -0.00 -0.02 0.08 -0.04 2.03 2.05 1sufA1 PRO 635 HD2 0.05 0.23 0.24 -0.04 3.68 4.16 1sufA1 PRO 635 HD3 0.04 0.18 0.27 -0.04 3.65 4.11 1sufA1 TRP 636 H -0.41 0.15 0.05 -0.55 7.97 7.22 1sufA1 TRP 636 HA 0.00 0.26 0.33 -0.75 4.62 4.46 1sufA1 TRP 636 HB2 0.00 -0.05 0.08 -0.04 3.23 3.22 1sufA1 TRP 636 HB3 0.00 0.22 -0.14 -0.04 3.23 3.27 1sufA1 TRP 636 HD1 0.00 0.33 -0.16 -0.04 7.22 7.35 1sufA1 TRP 636 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1sufA1 TRP 636 HE3 0.00 0.02 0.01 -0.04 7.59 7.58 1sufA1 TRP 636 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.37 1sufA1 TRP 636 HZ3 0.00 -0.04 -0.01 -0.04 7.13 7.04 1sufA1 TRP 636 HH2 0.00 -0.05 -0.01 -0.04 7.19 7.09