============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 11 1.040 -5.120 31.629 54.511 -99.200 -91.000 TRP6 11 1.020 -5.912 32.424 52.419 -99.200 -91.000 PHE 27 1.000 -1.718 31.344 48.095 -99.200 -91.000 HIS 34 0.900 2.360 18.699 42.416 -99.200 -91.000 PHE 44 1.000 -19.799 32.929 58.058 -99.200 -91.000 HIS 46 0.900 -11.072 37.933 56.033 -99.200 -91.000 HIS 56 0.900 -3.835 27.522 40.535 -99.200 -91.000 PHE 59 1.000 -4.717 27.486 45.629 -99.200 -91.000 PHE 78 1.000 -21.103 32.371 49.261 -99.200 -91.000 TRP 82 1.040 -13.279 20.340 49.145 -99.200 -91.000 TRP6 82 1.020 -11.505 18.866 49.761 -99.200 -91.000 HIS 87 0.900 -12.391 15.785 67.885 -99.200 -91.000 TYR 93 0.840 -6.519 24.530 72.243 -99.200 -91.000 TYR 94 0.840 -12.295 25.751 72.746 -99.200 -91.000 PHE 113 1.000 -20.867 21.081 52.848 -99.200 -91.000 TRP 151 1.040 -14.537 5.237 55.513 -99.200 -91.000 TRP6 151 1.020 -12.943 6.030 57.056 -99.200 -91.000 TYR 158 0.840 -0.426 12.731 64.156 -99.200 -91.000 TRP 162 1.040 2.701 16.836 70.133 -99.200 -91.000 TRP6 162 1.020 4.436 16.799 68.502 -99.200 -91.000 HIS 179 0.900 0.448 11.166 58.163 -99.200 -91.000 TRP 185 1.040 -8.616 1.337 63.620 -99.200 -91.000 TRP6 185 1.020 -10.417 2.356 62.490 -99.200 -91.000 TYR 202 0.840 2.824 17.060 60.636 -99.200 -91.000 TYR 215 0.840 3.830 14.225 49.062 -99.200 -91.000 PHE 223 1.000 3.211 18.361 53.793 -99.200 -91.000 PHE 234 1.000 -0.553 26.953 50.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wsqA1 SER 2 HA 0.01 -0.07 0.15 -0.75 4.49 3.83 2wsqA1 SER 2 HB2 0.00 -0.03 0.00 -0.04 3.95 3.88 2wsqA1 SER 2 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.86 2wsqA1 LYS 3 H 0.01 0.08 0.09 -0.55 8.42 8.05 2wsqA1 LYS 3 HA 0.01 0.07 0.58 -0.75 4.32 4.22 2wsqA1 LYS 3 HB2 0.03 -0.09 0.13 -0.04 1.87 1.90 2wsqA1 LYS 3 HB3 0.03 0.15 0.01 -0.04 1.79 1.93 2wsqA1 LYS 3 HG2 -0.05 0.05 0.10 -0.04 1.46 1.52 2wsqA1 LYS 3 HG3 -0.04 -0.13 0.09 -0.04 1.46 1.34 2wsqA1 LYS 3 HD2 -0.17 -0.10 0.04 -0.04 1.69 1.41 2wsqA1 LYS 3 HD3 -0.23 0.07 0.06 -0.04 1.68 1.54 2wsqA1 LYS 3 HE2 -0.17 0.18 0.10 -0.04 2.99 3.06 2wsqA1 LYS 3 HE3 -0.16 -0.19 0.04 -0.04 2.99 2.63 2wsqA1 PRO 4 HA 0.04 -0.01 0.51 -0.51 4.44 4.48 2wsqA1 PRO 4 HB2 0.05 0.02 0.03 -0.04 2.28 2.35 2wsqA1 PRO 4 HB3 0.04 0.03 0.15 -0.04 2.02 2.19 2wsqA1 PRO 4 HG2 0.05 -0.04 -0.13 -0.04 2.03 1.87 2wsqA1 PRO 4 HG3 0.04 0.13 -0.35 -0.04 2.03 1.80 2wsqA1 PRO 4 HD2 0.02 -0.02 0.19 -0.04 3.68 3.83 2wsqA1 PRO 4 HD3 0.02 0.33 0.21 -0.04 3.65 4.17 2wsqA1 GLN 5 H 0.05 0.01 0.10 -0.55 8.47 8.09 2wsqA1 GLN 5 HA 0.06 0.12 0.40 -0.75 4.36 4.19 2wsqA1 GLN 5 HB2 0.04 -0.06 0.08 -0.04 2.15 2.17 2wsqA1 GLN 5 HB3 0.05 -0.06 0.11 -0.04 2.02 2.08 2wsqA1 GLN 5 HG2 0.01 0.27 -0.26 -0.04 2.40 2.39 2wsqA1 GLN 5 HG3 -0.00 -0.04 -0.25 -0.04 2.39 2.06 2wsqA1 GLN 5 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 2wsqA1 GLN 5 HE22 -0.01 -0.03 -0.15 -0.04 7.69 7.46 2wsqA1 PRO 6 HA 0.08 0.28 0.78 -0.51 4.44 5.08 2wsqA1 PRO 6 HB2 -0.03 -0.12 -0.00 -0.04 2.28 2.09 2wsqA1 PRO 6 HB3 0.21 0.02 0.05 -0.04 2.02 2.27 2wsqA1 PRO 6 HG2 0.01 -0.13 0.19 -0.04 2.03 2.06 2wsqA1 PRO 6 HG3 0.12 0.18 0.14 -0.04 2.03 2.42 2wsqA1 PRO 6 HD2 0.05 0.22 0.29 -0.04 3.68 4.20 2wsqA1 PRO 6 HD3 0.12 0.17 0.19 -0.04 3.65 4.09 2wsqA1 ILE 7 H 0.00 0.46 0.38 -0.55 8.25 8.54 2wsqA1 ILE 7 HA -0.10 0.31 0.96 -0.75 4.18 4.60 2wsqA1 ILE 7 HB 0.03 -0.08 -0.02 -0.04 1.89 1.78 2wsqA1 ILE 7 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 2wsqA1 ILE 7 HG13 0.06 0.11 -0.58 -0.04 1.21 0.76 2wsqA1 ILE 7 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 2wsqA1 ILE 7 HD13 0.27 -0.03 -0.15 -0.04 0.88 0.94 2wsqA1 ALA 8 H -0.19 0.63 0.19 -0.55 8.40 8.49 2wsqA1 ALA 8 HA -0.00 0.05 0.87 -0.75 4.34 4.50 2wsqA1 ALA 8 HB3 -0.25 0.01 -0.02 -0.04 1.41 1.11 2wsqA1 ALA 9 H 0.06 0.68 0.23 -0.55 8.40 8.82 2wsqA1 ALA 9 HA -0.11 0.29 1.11 -0.75 4.34 4.88 2wsqA1 ALA 9 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 2wsqA1 ALA 10 H -0.24 0.77 0.33 -0.55 8.40 8.72 2wsqA1 ALA 10 HA -0.10 0.20 1.01 -0.75 4.34 4.69 2wsqA1 ALA 10 HB3 -0.74 0.01 0.05 -0.04 1.41 0.69 2wsqA1 ASN 11 H -0.05 0.39 0.21 -0.55 8.53 8.53 2wsqA1 ASN 11 HA -0.15 0.23 0.94 -0.75 4.76 5.02 2wsqA1 ASN 11 HB2 0.01 -0.08 0.03 -0.04 2.88 2.79 2wsqA1 ASN 11 HB3 0.04 -0.01 -0.14 -0.04 2.79 2.64 2wsqA1 ASN 11 HD21 -0.02 0.00 -0.16 -0.04 7.03 6.82 2wsqA1 ASN 11 HD22 -0.07 -0.05 -0.35 -0.04 7.74 7.23 2wsqA1 TRP 12 H 0.12 0.77 0.30 -0.55 7.97 8.61 2wsqA1 TRP 12 HA 0.01 0.13 0.77 -0.75 4.62 4.77 2wsqA1 TRP 12 HB2 0.05 0.01 0.11 -0.04 3.23 3.35 2wsqA1 TRP 12 HB3 0.04 -0.14 0.01 -0.04 3.23 3.10 2wsqA1 TRP 12 HD1 -0.04 0.14 -0.48 -0.04 7.22 6.80 2wsqA1 TRP 12 HE1 -0.13 0.31 -0.22 -0.04 10.20 10.12 2wsqA1 TRP 12 HE3 0.02 -0.11 -0.05 -0.04 7.59 7.41 2wsqA1 TRP 12 HZ2 0.51 0.09 -0.08 -0.04 7.44 7.93 2wsqA1 TRP 12 HZ3 0.02 0.01 -0.06 -0.04 7.13 7.06 2wsqA1 TRP 12 HH2 0.18 0.04 -0.08 -0.04 7.19 7.28 2wsqA1 LYS 13 H 0.17 -0.08 0.21 -0.55 8.42 8.16 2wsqA1 LYS 13 HA 0.15 0.14 0.69 -0.75 4.32 4.55 2wsqA1 LYS 13 HB2 0.08 0.02 0.08 -0.04 1.87 2.01 2wsqA1 LYS 13 HB3 0.11 0.11 -0.28 -0.04 1.79 1.69 2wsqA1 LYS 13 HG2 0.08 0.01 -0.14 -0.04 1.46 1.36 2wsqA1 LYS 13 HG3 0.10 -0.04 -0.14 -0.04 1.46 1.34 2wsqA1 LYS 13 HD2 0.05 -0.03 -0.58 -0.04 1.69 1.09 2wsqA1 LYS 13 HD3 0.05 0.03 -0.14 -0.04 1.68 1.58 2wsqA1 LYS 13 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 2wsqA1 LYS 13 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 2wsqA1 CYS 14 H 0.05 -0.08 0.16 -0.55 8.50 8.08 2wsqA1 CYS 14 HA 0.01 0.07 0.44 -0.75 4.58 4.35 2wsqA1 CYS 14 HB2 -0.04 0.02 -0.00 -0.04 2.97 2.90 2wsqA1 CYS 14 HB3 -0.07 0.10 0.13 -0.04 2.97 3.08 2wsqA1 ASN 15 H 0.02 0.15 0.20 -0.55 8.53 8.35 2wsqA1 ASN 15 HA 0.05 0.15 0.66 -0.75 4.76 4.86 2wsqA1 ASN 15 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 2wsqA1 ASN 15 HB3 0.02 0.03 0.22 -0.04 2.79 3.02 2wsqA1 ASN 15 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 2wsqA1 ASN 15 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 2wsqA1 GLY 16 H 0.02 -0.04 -0.58 -0.55 8.43 7.28 2wsqA1 GLY 16 HA2 0.02 0.20 0.55 -0.51 4.01 4.26 2wsqA1 GLY 16 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 2wsqA1 SER 17 H 0.04 0.17 -0.13 -0.55 8.46 7.99 2wsqA1 SER 17 HA -0.07 0.30 0.95 -0.75 4.49 4.92 2wsqA1 SER 17 HB2 -0.19 -0.38 0.20 -0.04 3.95 3.54 2wsqA1 SER 17 HB3 -0.13 0.15 -0.11 -0.04 3.93 3.81 2wsqA1 GLN 18 H -0.27 0.11 0.16 -0.55 8.47 7.92 2wsqA1 GLN 18 HA -0.30 0.03 0.36 -0.75 4.36 3.70 2wsqA1 GLN 18 HB2 0.13 -0.05 -0.15 -0.04 2.15 2.03 2wsqA1 GLN 18 HB3 0.01 0.18 0.36 -0.04 2.02 2.53 2wsqA1 GLN 18 HG2 0.20 -0.01 0.06 -0.04 2.40 2.61 2wsqA1 GLN 18 HG3 0.09 0.08 0.08 -0.04 2.39 2.60 2wsqA1 GLN 18 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 2wsqA1 GLN 18 HE22 -0.00 0.06 0.11 -0.04 7.69 7.81 2wsqA1 GLN 19 H -0.17 -0.60 0.08 -0.55 8.47 7.23 2wsqA1 GLN 19 HA -0.09 0.17 0.44 -0.75 4.36 4.12 2wsqA1 GLN 19 HB2 -0.06 0.47 -0.24 -0.04 2.15 2.28 2wsqA1 GLN 19 HB3 -0.07 -0.04 -0.20 -0.04 2.02 1.66 2wsqA1 GLN 19 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.35 2wsqA1 GLN 19 HG3 -0.06 -0.04 -0.04 -0.04 2.39 2.21 2wsqA1 GLN 19 HE21 -0.03 -0.01 0.07 -0.04 6.97 6.97 2wsqA1 GLN 19 HE22 -0.04 0.45 0.40 -0.04 7.69 8.46 2wsqA1 SER 20 H -0.13 0.21 0.00 -0.55 8.46 8.00 2wsqA1 SER 20 HA -0.14 0.23 0.61 -0.75 4.49 4.44 2wsqA1 SER 20 HB2 -0.10 0.17 0.17 -0.04 3.95 4.14 2wsqA1 SER 20 HB3 -0.15 -0.19 0.14 -0.04 3.93 3.69 2wsqA1 LEU 21 H -0.24 -0.50 0.04 -0.55 8.37 7.13 2wsqA1 LEU 21 HA -0.53 0.32 0.82 -0.75 4.35 4.21 2wsqA1 LEU 21 HB2 -0.37 -0.20 0.14 -0.04 1.64 1.18 2wsqA1 LEU 21 HB3 -0.35 0.18 -0.05 -0.04 1.64 1.38 2wsqA1 LEU 21 HG -0.38 -0.13 0.02 -0.04 1.64 1.11 2wsqA1 LEU 21 HD13 -0.30 0.02 0.02 -0.04 0.93 0.63 2wsqA1 LEU 21 HD23 -1.17 0.05 0.02 -0.04 0.89 -0.25 2wsqA1 SER 22 H -0.18 -0.20 -0.15 -0.55 8.46 7.38 2wsqA1 SER 22 HA -0.08 0.19 0.46 -0.75 4.49 4.30 2wsqA1 SER 22 HB2 -0.09 -0.07 -0.05 -0.04 3.95 3.70 2wsqA1 SER 22 HB3 -0.09 0.09 0.05 -0.04 3.93 3.94 2wsqA1 GLU 23 H -0.16 0.22 -0.38 -0.55 8.60 7.73 2wsqA1 GLU 23 HA -0.11 0.13 0.43 -0.75 4.29 3.98 2wsqA1 GLU 23 HB2 -0.14 -0.01 0.13 -0.04 2.09 2.02 2wsqA1 GLU 23 HB3 -0.12 0.01 -0.03 -0.04 1.99 1.80 2wsqA1 GLU 23 HG2 -0.08 0.00 0.02 -0.04 2.34 2.25 2wsqA1 GLU 23 HG3 -0.09 0.07 0.07 -0.04 2.34 2.36 2wsqA1 LEU 24 H -0.28 0.07 -0.43 -0.55 8.37 7.19 2wsqA1 LEU 24 HA -0.38 0.05 0.30 -0.75 4.35 3.56 2wsqA1 LEU 24 HB2 -0.46 0.05 0.21 -0.04 1.64 1.41 2wsqA1 LEU 24 HB3 -0.60 0.06 -0.03 -0.04 1.64 1.03 2wsqA1 LEU 24 HG -0.31 0.05 0.00 -0.04 1.64 1.34 2wsqA1 LEU 24 HD13 -0.55 -0.07 0.03 -0.04 0.93 0.30 2wsqA1 LEU 24 HD23 -0.37 -0.02 -0.26 -0.04 0.89 0.21 2wsqA1 ILE 25 H -0.24 0.34 -0.39 -0.55 8.25 7.40 2wsqA1 ILE 25 HA -0.05 0.03 0.27 -0.75 4.18 3.67 2wsqA1 ILE 25 HB -0.04 0.05 0.11 -0.04 1.89 1.97 2wsqA1 ILE 25 HG12 0.46 -0.04 -0.02 -0.04 1.49 1.85 2wsqA1 ILE 25 HG13 0.10 0.20 0.06 -0.04 1.21 1.53 2wsqA1 ILE 25 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 2wsqA1 ILE 25 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 2wsqA1 ASP 26 H -0.12 0.41 -0.19 -0.55 8.40 7.96 2wsqA1 ASP 26 HA -0.04 0.06 0.42 -0.75 4.63 4.31 2wsqA1 ASP 26 HB2 -0.09 0.12 0.12 -0.04 2.71 2.82 2wsqA1 ASP 26 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 2wsqA1 LEU 27 H -0.20 0.42 -0.34 -0.55 8.37 7.71 2wsqA1 LEU 27 HA -0.03 0.01 0.35 -0.75 4.35 3.92 2wsqA1 LEU 27 HB2 -0.14 -0.02 0.08 -0.04 1.64 1.52 2wsqA1 LEU 27 HB3 -0.35 0.26 0.09 -0.04 1.64 1.60 2wsqA1 LEU 27 HG -0.04 -0.09 0.01 -0.04 1.64 1.48 2wsqA1 LEU 27 HD13 0.15 -0.00 -0.23 -0.04 0.93 0.81 2wsqA1 LEU 27 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 2wsqA1 PHE 28 H -0.15 0.42 -0.34 -0.55 8.34 7.72 2wsqA1 PHE 28 HA 0.03 0.02 0.56 -0.75 4.62 4.48 2wsqA1 PHE 28 HB2 -0.23 0.15 0.19 -0.04 3.15 3.23 2wsqA1 PHE 28 HB3 -0.68 -0.04 -0.01 -0.04 3.06 2.29 2wsqA1 PHE 28 HD2 0.15 -0.01 -0.10 -0.04 7.28 7.28 2wsqA1 PHE 28 HE2 0.60 -0.09 -0.10 -0.04 7.38 7.75 2wsqA1 PHE 28 HZ 0.20 0.10 -0.07 -0.04 7.32 7.51 2wsqA1 ASN 29 H 0.04 0.62 0.15 -0.55 8.53 8.80 2wsqA1 ASN 29 HA 0.07 -0.04 0.52 -0.75 4.76 4.55 2wsqA1 ASN 29 HB2 -0.00 0.11 0.14 -0.04 2.88 3.09 2wsqA1 ASN 29 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 2wsqA1 ASN 29 HD21 0.00 0.38 0.06 -0.04 7.03 7.42 2wsqA1 ASN 29 HD22 -0.02 -0.11 -0.08 -0.04 7.74 7.49 2wsqA1 SER 30 H 0.07 0.18 -0.85 -0.55 8.46 7.32 2wsqA1 SER 30 HA 0.02 0.10 0.63 -0.75 4.49 4.49 2wsqA1 SER 30 HB2 0.02 -0.10 0.12 -0.04 3.95 3.95 2wsqA1 SER 30 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 2wsqA1 THR 31 H 0.18 0.49 -0.42 -0.55 8.28 7.98 2wsqA1 THR 31 HA 0.11 0.03 0.82 -0.75 4.39 4.60 2wsqA1 THR 31 HB 0.24 0.12 0.18 -0.04 4.32 4.82 2wsqA1 THR 31 HG23 0.14 -0.03 -0.09 -0.04 1.22 1.20 2wsqA1 SER 32 H 0.09 0.12 0.11 -0.55 8.46 8.24 2wsqA1 SER 32 HA 0.08 0.15 0.78 -0.75 4.49 4.75 2wsqA1 SER 32 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 2wsqA1 SER 32 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 2wsqA1 ILE 33 H 0.18 0.26 0.05 -0.55 8.25 8.19 2wsqA1 ILE 33 HA 0.09 0.08 0.89 -0.75 4.18 4.49 2wsqA1 ILE 33 HB 0.13 0.01 0.05 -0.04 1.89 2.04 2wsqA1 ILE 33 HG12 0.04 -0.02 -0.18 -0.04 1.49 1.29 2wsqA1 ILE 33 HG13 0.19 0.02 -0.46 -0.04 1.21 0.91 2wsqA1 ILE 33 HG23 -0.14 0.04 -0.23 -0.04 0.93 0.55 2wsqA1 ILE 33 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.56 2wsqA1 ASN 34 H 0.10 0.09 0.06 -0.55 8.53 8.24 2wsqA1 ASN 34 HA 0.05 0.05 0.32 -0.75 4.76 4.42 2wsqA1 ASN 34 HB2 0.08 0.02 0.03 -0.04 2.88 2.97 2wsqA1 ASN 34 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 2wsqA1 ASN 34 HD21 0.08 0.02 0.04 -0.04 7.03 7.14 2wsqA1 ASN 34 HD22 0.07 0.01 0.05 -0.04 7.74 7.83 2wsqA1 HIS 35 H 0.34 -0.00 0.02 -0.55 8.41 8.23 2wsqA1 HIS 35 HA 0.00 0.05 0.31 -0.75 4.63 4.24 2wsqA1 HIS 35 HB2 -0.01 0.05 0.10 -0.04 3.26 3.36 2wsqA1 HIS 35 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.15 2wsqA1 HIS 35 HD2 -0.06 0.19 -0.09 -0.04 6.97 6.97 2wsqA1 HIS 35 HE1 -0.10 -0.01 -0.20 -0.04 7.75 7.40 2wsqA1 ASP 36 H 0.07 0.08 0.13 -0.55 8.40 8.14 2wsqA1 ASP 36 HA -0.08 0.09 0.63 -0.75 4.63 4.52 2wsqA1 ASP 36 HB2 0.01 -0.02 0.13 -0.04 2.71 2.78 2wsqA1 ASP 36 HB3 0.03 -0.01 0.21 -0.04 2.70 2.90 2wsqA1 VAL 37 H -0.18 0.35 0.22 -0.55 8.24 8.08 2wsqA1 VAL 37 HA -0.11 0.25 0.54 -0.75 4.13 4.05 2wsqA1 VAL 37 HB -0.40 0.12 -0.23 -0.04 2.12 1.57 2wsqA1 VAL 37 HG13 -0.50 0.03 -0.22 -0.04 0.97 0.24 2wsqA1 VAL 37 HG23 -0.18 -0.04 -0.39 -0.04 0.95 0.30 2wsqA1 GLN 38 H -0.11 0.75 0.26 -0.55 8.47 8.83 2wsqA1 GLN 38 HA -0.20 0.22 0.97 -0.75 4.36 4.60 2wsqA1 GLN 38 HB2 -0.05 0.01 0.02 -0.04 2.15 2.08 2wsqA1 GLN 38 HB3 -0.11 -0.03 0.12 -0.04 2.02 1.97 2wsqA1 GLN 38 HG2 -0.28 -0.05 -0.14 -0.04 2.40 1.89 2wsqA1 GLN 38 HG3 -0.53 -0.02 -0.40 -0.04 2.39 1.40 2wsqA1 GLN 38 HE21 -0.15 -0.01 -0.30 -0.04 6.97 6.46 2wsqA1 GLN 38 HE22 -0.35 0.21 -0.08 -0.04 7.69 7.42 2wsqA1 CYS 39 H -0.41 0.80 0.29 -0.55 8.50 8.63 2wsqA1 CYS 39 HA -0.46 0.11 0.99 -0.75 4.58 4.46 2wsqA1 CYS 39 HB2 -1.55 0.04 -0.01 -0.04 2.97 1.41 2wsqA1 CYS 39 HB3 -1.44 -0.07 0.00 -0.04 2.97 1.42 2wsqA1 VAL 40 H -0.40 0.62 0.39 -0.55 8.24 8.31 2wsqA1 VAL 40 HA -0.46 0.32 1.02 -0.75 4.13 4.25 2wsqA1 VAL 40 HB -0.32 -0.13 -0.02 -0.04 2.12 1.61 2wsqA1 VAL 40 HG13 -0.27 -0.02 -0.32 -0.04 0.97 0.32 2wsqA1 VAL 40 HG23 -1.07 0.03 -0.40 -0.04 0.95 -0.53 2wsqA1 VAL 41 H -0.25 0.69 0.34 -0.55 8.24 8.47 2wsqA1 VAL 41 HA -0.56 0.19 1.11 -0.75 4.13 4.12 2wsqA1 VAL 41 HB -0.87 -0.06 0.00 -0.04 2.12 1.15 2wsqA1 VAL 41 HG13 -0.28 -0.00 -0.14 -0.04 0.97 0.51 2wsqA1 VAL 41 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 2wsqA1 ALA 42 H -0.45 0.71 0.21 -0.55 8.40 8.32 2wsqA1 ALA 42 HA -0.09 0.49 0.95 -0.75 4.34 4.93 2wsqA1 ALA 42 HB3 -0.07 -0.06 -0.05 -0.04 1.41 1.20 2wsqA1 PRO 43 HA 0.35 -0.03 0.63 -0.51 4.44 4.88 2wsqA1 PRO 43 HB2 0.35 -0.04 -0.04 -0.04 2.28 2.51 2wsqA1 PRO 43 HB3 0.46 -0.01 -0.01 -0.04 2.02 2.43 2wsqA1 PRO 43 HG2 0.12 0.02 -0.18 -0.04 2.03 1.95 2wsqA1 PRO 43 HG3 0.12 0.04 -0.07 -0.04 2.03 2.09 2wsqA1 PRO 43 HD2 0.00 0.33 0.25 -0.04 3.68 4.22 2wsqA1 PRO 43 HD3 -0.14 0.24 -0.19 -0.04 3.65 3.53 2wsqA1 SER 44 H 0.32 0.01 0.06 -0.55 8.46 8.30 2wsqA1 SER 44 HA 0.13 0.13 0.58 -0.75 4.49 4.58 2wsqA1 SER 44 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 2wsqA1 SER 44 HB3 0.12 0.13 0.14 -0.04 3.93 4.28 2wsqA1 PHE 45 H 0.21 0.19 0.20 -0.55 8.34 8.39 2wsqA1 PHE 45 HA 0.01 0.15 0.42 -0.75 4.62 4.45 2wsqA1 PHE 45 HB2 -0.01 0.09 0.19 -0.04 3.15 3.38 2wsqA1 PHE 45 HB3 -0.03 -0.05 0.15 -0.04 3.06 3.08 2wsqA1 PHE 45 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.11 2wsqA1 PHE 45 HE2 -0.06 0.04 -0.02 -0.04 7.38 7.29 2wsqA1 PHE 45 HZ -0.08 0.03 -0.02 -0.04 7.32 7.21 2wsqA1 VAL 46 H 0.06 0.06 -0.28 -0.55 8.24 7.53 2wsqA1 VAL 46 HA -0.11 0.16 0.47 -0.75 4.13 3.90 2wsqA1 VAL 46 HB 0.02 0.00 0.07 -0.04 2.12 2.18 2wsqA1 VAL 46 HG13 -0.36 -0.01 -0.12 -0.04 0.97 0.44 2wsqA1 VAL 46 HG23 -0.04 0.02 0.10 -0.04 0.95 0.98 2wsqA1 HIS 47 H -0.01 0.71 -0.46 -0.55 8.41 8.10 2wsqA1 HIS 47 HA 0.01 0.20 1.01 -0.75 4.63 5.10 2wsqA1 HIS 47 HB2 0.12 0.10 0.02 -0.04 3.26 3.46 2wsqA1 HIS 47 HB3 0.11 -0.07 0.14 -0.04 3.20 3.34 2wsqA1 HIS 47 HD2 0.02 0.13 -0.02 -0.04 6.97 7.06 2wsqA1 HIS 47 HE1 0.02 0.08 -0.04 -0.04 7.75 7.77 2wsqA1 LEU 48 H -0.09 0.41 -0.16 -0.55 8.37 7.99 2wsqA1 LEU 48 HA 0.07 0.07 0.35 -0.75 4.35 4.09 2wsqA1 LEU 48 HB2 -0.36 0.14 0.17 -0.04 1.64 1.55 2wsqA1 LEU 48 HB3 -0.09 0.06 -0.08 -0.04 1.64 1.49 2wsqA1 LEU 48 HG 0.03 0.05 -0.01 -0.04 1.64 1.66 2wsqA1 LEU 48 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 2wsqA1 LEU 48 HD23 -0.25 0.01 0.06 -0.04 0.89 0.67 2wsqA1 ALA 49 H -0.06 0.12 -0.18 -0.55 8.40 7.73 2wsqA1 ALA 49 HA 0.25 0.18 0.55 -0.75 4.34 4.56 2wsqA1 ALA 49 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2wsqA1 MET 50 H 0.08 0.08 -0.18 -0.55 8.47 7.91 2wsqA1 MET 50 HA 0.06 0.13 0.39 -0.75 4.52 4.34 2wsqA1 MET 50 HB2 0.09 -0.02 0.13 -0.04 2.15 2.30 2wsqA1 MET 50 HB3 0.04 -0.02 -0.07 -0.04 2.03 1.94 2wsqA1 MET 50 HG2 0.04 0.04 0.02 -0.04 2.63 2.69 2wsqA1 MET 50 HG3 0.02 -0.04 0.01 -0.04 2.56 2.51 2wsqA1 MET 50 HE3 0.02 0.02 -0.01 -0.04 2.10 2.09 2wsqA1 THR 51 H 0.12 0.50 -0.19 -0.55 8.28 8.16 2wsqA1 THR 51 HA 0.12 -0.03 0.38 -0.75 4.39 4.12 2wsqA1 THR 51 HB 0.13 0.11 0.12 -0.04 4.32 4.63 2wsqA1 THR 51 HG23 0.12 0.01 -0.12 -0.04 1.22 1.19 2wsqA1 LYS 52 H 0.12 0.47 -0.09 -0.55 8.42 8.37 2wsqA1 LYS 52 HA 0.05 0.06 0.40 -0.75 4.32 4.07 2wsqA1 LYS 52 HB2 0.14 0.06 0.19 -0.04 1.87 2.22 2wsqA1 LYS 52 HB3 0.08 0.03 0.08 -0.04 1.79 1.94 2wsqA1 LYS 52 HG2 -0.06 0.03 0.09 -0.04 1.46 1.48 2wsqA1 LYS 52 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.43 2wsqA1 LYS 52 HD2 -0.41 0.10 0.07 -0.04 1.69 1.41 2wsqA1 LYS 52 HD3 -0.28 -0.05 0.04 -0.04 1.68 1.34 2wsqA1 LYS 52 HE2 -0.12 -0.05 -0.00 -0.04 2.99 2.77 2wsqA1 LYS 52 HE3 -0.19 -0.01 -0.02 -0.04 2.99 2.73 2wsqA1 GLU 53 H 0.06 0.10 -0.74 -0.55 8.60 7.47 2wsqA1 GLU 53 HA 0.02 0.09 0.58 -0.75 4.29 4.23 2wsqA1 GLU 53 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 2wsqA1 GLU 53 HB3 0.05 0.09 0.18 -0.04 1.99 2.27 2wsqA1 GLU 53 HG2 0.02 -0.13 -0.01 -0.04 2.34 2.18 2wsqA1 GLU 53 HG3 0.02 0.08 -0.25 -0.04 2.34 2.15 2wsqA1 ARG 54 H 0.04 0.39 0.05 -0.55 8.46 8.39 2wsqA1 ARG 54 HA 0.01 0.12 0.56 -0.75 4.34 4.28 2wsqA1 ARG 54 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2wsqA1 ARG 54 HB3 0.01 -0.09 0.08 -0.04 1.80 1.76 2wsqA1 ARG 54 HG2 0.01 0.03 -0.06 -0.04 1.67 1.62 2wsqA1 ARG 54 HG3 0.00 -0.16 0.00 -0.04 1.67 1.47 2wsqA1 ARG 54 HD2 -0.01 0.08 0.02 -0.04 3.22 3.27 2wsqA1 ARG 54 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2wsqA1 LEU 55 H 0.04 0.48 -0.14 -0.55 8.37 8.21 2wsqA1 LEU 55 HA 0.03 -0.03 0.67 -0.75 4.35 4.26 2wsqA1 LEU 55 HB2 0.09 -0.08 0.01 -0.04 1.64 1.62 2wsqA1 LEU 55 HB3 0.06 0.07 -0.00 -0.04 1.64 1.72 2wsqA1 LEU 55 HG 0.05 0.06 -0.19 -0.04 1.64 1.52 2wsqA1 LEU 55 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2wsqA1 LEU 55 HD23 0.13 -0.02 -0.24 -0.04 0.89 0.72 2wsqA1 SER 56 H 0.01 -0.08 0.20 -0.55 8.46 8.05 2wsqA1 SER 56 HA 0.02 0.26 0.75 -0.75 4.49 4.77 2wsqA1 SER 56 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2wsqA1 SER 56 HB3 0.00 0.08 -0.21 -0.04 3.93 3.76 2wsqA1 HIS 57 H 0.06 -0.12 0.14 -0.55 8.41 7.95 2wsqA1 HIS 57 HA 0.01 0.15 0.50 -0.75 4.63 4.53 2wsqA1 HIS 57 HB2 -0.19 -0.03 0.08 -0.04 3.26 3.08 2wsqA1 HIS 57 HB3 -0.07 -0.08 0.07 -0.04 3.20 3.08 2wsqA1 HIS 57 HD2 -0.01 0.38 0.14 -0.04 6.97 7.44 2wsqA1 HIS 57 HE1 0.07 0.01 0.05 -0.04 7.75 7.83 2wsqA1 PRO 58 HA 0.08 0.15 0.37 -0.51 4.44 4.53 2wsqA1 PRO 58 HB2 0.05 0.02 0.09 -0.04 2.28 2.40 2wsqA1 PRO 58 HB3 0.02 0.03 0.18 -0.04 2.02 2.20 2wsqA1 PRO 58 HG2 0.06 0.04 0.07 -0.04 2.03 2.15 2wsqA1 PRO 58 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 2wsqA1 PRO 58 HD2 -0.49 0.06 0.27 -0.04 3.68 3.48 2wsqA1 PRO 58 HD3 -0.10 0.19 0.28 -0.04 3.65 3.97 2wsqA1 LYS 59 H 0.61 -0.01 -0.51 -0.55 8.42 7.96 2wsqA1 LYS 59 HA 0.02 0.21 0.82 -0.75 4.32 4.62 2wsqA1 LYS 59 HB2 0.09 -0.07 0.03 -0.04 1.87 1.87 2wsqA1 LYS 59 HB3 -0.11 0.02 0.18 -0.04 1.79 1.83 2wsqA1 LYS 59 HG2 0.01 0.06 0.05 -0.04 1.46 1.53 2wsqA1 LYS 59 HG3 0.14 -0.09 -0.12 -0.04 1.46 1.34 2wsqA1 LYS 59 HD2 0.08 -0.06 0.03 -0.04 1.69 1.70 2wsqA1 LYS 59 HD3 -0.09 0.06 0.06 -0.04 1.68 1.66 2wsqA1 LYS 59 HE2 -0.02 -0.09 0.02 -0.04 2.99 2.87 2wsqA1 LYS 59 HE3 0.04 -0.10 0.02 -0.04 2.99 2.90 2wsqA1 PHE 60 H 0.23 0.56 -0.14 -0.55 8.34 8.44 2wsqA1 PHE 60 HA -0.19 0.23 0.73 -0.75 4.62 4.64 2wsqA1 PHE 60 HB2 0.01 0.11 0.07 -0.04 3.15 3.30 2wsqA1 PHE 60 HB3 -0.06 -0.05 -0.11 -0.04 3.06 2.80 2wsqA1 PHE 60 HD2 -0.34 -0.05 -0.21 -0.04 7.28 6.65 2wsqA1 PHE 60 HE2 -0.42 -0.01 -0.13 -0.04 7.38 6.78 2wsqA1 PHE 60 HZ -0.50 -0.05 -0.11 -0.04 7.32 6.62 2wsqA1 VAL 61 H -0.28 0.50 0.36 -0.55 8.24 8.27 2wsqA1 VAL 61 HA -0.06 0.19 0.69 -0.75 4.13 4.20 2wsqA1 VAL 61 HB -0.25 -0.02 0.04 -0.04 2.12 1.85 2wsqA1 VAL 61 HG13 -0.10 0.03 -0.13 -0.04 0.97 0.73 2wsqA1 VAL 61 HG23 -1.00 0.01 -0.11 -0.04 0.95 -0.18 2wsqA1 ILE 62 H -0.02 0.22 0.15 -0.55 8.25 8.06 2wsqA1 ILE 62 HA -0.07 0.20 0.98 -0.75 4.18 4.53 2wsqA1 ILE 62 HB 0.06 0.02 0.11 -0.04 1.89 2.04 2wsqA1 ILE 62 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.38 2wsqA1 ILE 62 HG13 0.02 -0.04 -0.22 -0.04 1.21 0.94 2wsqA1 ILE 62 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 2wsqA1 ILE 62 HD13 0.06 0.03 -0.13 -0.04 0.88 0.80 2wsqA1 ALA 63 H -0.04 0.61 0.27 -0.55 8.40 8.69 2wsqA1 ALA 63 HA 0.23 0.25 0.81 -0.75 4.34 4.87 2wsqA1 ALA 63 HB3 0.10 -0.03 -0.29 -0.04 1.41 1.15 2wsqA1 ALA 64 H 0.16 0.56 0.28 -0.55 8.40 8.85 2wsqA1 ALA 64 HA 0.10 0.15 0.85 -0.75 4.34 4.69 2wsqA1 ALA 64 HB3 0.10 0.02 0.06 -0.04 1.41 1.54 2wsqA1 GLN 65 H 0.08 0.21 0.14 -0.55 8.47 8.35 2wsqA1 GLN 65 HA 0.03 0.17 0.89 -0.75 4.36 4.70 2wsqA1 GLN 65 HB2 0.07 -0.00 0.10 -0.04 2.15 2.27 2wsqA1 GLN 65 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 2wsqA1 GLN 65 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.30 2wsqA1 GLN 65 HG3 0.03 0.04 -0.18 -0.04 2.39 2.24 2wsqA1 GLN 65 HE21 0.11 0.09 -0.21 -0.04 6.97 6.92 2wsqA1 GLN 65 HE22 0.08 -0.07 -0.08 -0.04 7.69 7.58 2wsqA1 ASN 66 H 0.01 0.48 0.24 -0.55 8.53 8.71 2wsqA1 ASN 66 HA -0.02 -0.03 0.34 -0.75 4.76 4.29 2wsqA1 ASN 66 HB2 0.01 0.05 -0.04 -0.04 2.88 2.86 2wsqA1 ASN 66 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 2wsqA1 ASN 66 HD21 0.04 -0.06 0.08 -0.04 7.03 7.05 2wsqA1 ASN 66 HD22 0.04 0.07 0.00 -0.04 7.74 7.81 2wsqA1 ALA 67 H -0.06 0.14 -0.23 -0.55 8.40 7.70 2wsqA1 ALA 67 HA -0.07 0.12 0.76 -0.75 4.34 4.40 2wsqA1 ALA 67 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 2wsqA1 GLY 68 H -0.06 0.06 -0.12 -0.55 8.43 7.75 2wsqA1 GLY 68 HA2 -0.09 0.15 0.32 -0.51 4.01 3.88 2wsqA1 GLY 68 HA3 -0.07 -0.07 0.30 -0.51 4.01 3.67 2wsqA1 ASN 69 H -0.05 0.07 0.04 -0.55 8.53 8.05 2wsqA1 ASN 69 HA -0.04 -0.03 0.41 -0.75 4.76 4.36 2wsqA1 ASN 69 HB2 -0.04 0.03 -0.01 -0.04 2.88 2.81 2wsqA1 ASN 69 HB3 -0.05 0.22 -0.17 -0.04 2.79 2.75 2wsqA1 ASN 69 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 2wsqA1 ASN 69 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 2wsqA1 ALA 70 H -0.02 0.13 0.08 -0.55 8.40 8.05 2wsqA1 ALA 70 HA -0.01 0.14 0.37 -0.75 4.34 4.08 2wsqA1 ALA 70 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2wsqA1 ASP 71 H -0.01 0.04 -0.19 -0.55 8.40 7.70 2wsqA1 ASP 71 HA 0.02 0.08 0.34 -0.75 4.63 4.32 2wsqA1 ASP 71 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 2wsqA1 ASP 71 HB3 0.00 0.06 -0.08 -0.04 2.70 2.65 2wsqA1 GLY 72 H -0.02 0.11 -0.23 -0.55 8.43 7.74 2wsqA1 GLY 72 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 2wsqA1 GLY 72 HA3 -0.03 0.11 0.30 -0.51 4.01 3.88 2wsqA1 LEU 80 H -0.01 0.36 -0.24 -0.55 8.37 7.93 2wsqA1 LEU 80 HA -0.03 -0.02 -0.08 -0.75 4.35 3.47 2wsqA1 LEU 80 HB2 0.02 0.07 0.14 -0.04 1.64 1.82 2wsqA1 LEU 80 HB3 0.10 0.04 -0.06 -0.04 1.64 1.68 2wsqA1 LEU 80 HG -0.12 0.09 -0.15 -0.04 1.64 1.42 2wsqA1 LEU 80 HD13 -0.07 -0.03 -0.20 -0.04 0.93 0.59 2wsqA1 LEU 80 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 2wsqA1 ALA 81 H 0.07 0.57 0.11 -0.55 8.40 8.60 2wsqA1 ALA 81 HA 0.11 0.05 0.42 -0.75 4.34 4.17 2wsqA1 ALA 81 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 2wsqA1 SER 82 H 0.08 0.55 -0.07 -0.55 8.46 8.48 2wsqA1 SER 82 HA 0.10 0.02 0.45 -0.75 4.49 4.31 2wsqA1 SER 82 HB2 0.07 -0.06 0.07 -0.04 3.95 3.99 2wsqA1 SER 82 HB3 0.06 -0.00 0.09 -0.04 3.93 4.04 2wsqA1 LEU 83 H 0.16 0.53 -0.07 -0.55 8.37 8.44 2wsqA1 LEU 83 HA 0.22 -0.07 0.46 -0.75 4.35 4.20 2wsqA1 LEU 83 HB2 0.28 0.20 0.13 -0.04 1.64 2.21 2wsqA1 LEU 83 HB3 0.41 0.04 -0.09 -0.04 1.64 1.96 2wsqA1 LEU 83 HG 0.14 0.08 0.01 -0.04 1.64 1.83 2wsqA1 LEU 83 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2wsqA1 LEU 83 HD23 0.18 -0.04 0.01 -0.04 0.89 1.00 2wsqA1 LYS 84 H 0.28 0.62 -0.05 -0.55 8.42 8.71 2wsqA1 LYS 84 HA -0.01 0.29 0.31 -0.75 4.32 4.16 2wsqA1 LYS 84 HB2 0.14 0.02 0.06 -0.04 1.87 2.05 2wsqA1 LYS 84 HB3 0.06 -0.03 0.06 -0.04 1.79 1.84 2wsqA1 LYS 84 HG2 -0.19 0.13 0.04 -0.04 1.46 1.40 2wsqA1 LYS 84 HG3 -0.13 -0.09 -0.01 -0.04 1.46 1.20 2wsqA1 LYS 84 HD2 -0.35 0.01 -0.05 -0.04 1.69 1.26 2wsqA1 LYS 84 HD3 -1.36 -0.04 -0.05 -0.04 1.68 0.18 2wsqA1 LYS 84 HE2 -0.61 0.17 -0.06 -0.04 2.99 2.45 2wsqA1 LYS 84 HE3 -0.41 0.17 0.08 -0.04 2.99 2.79 2wsqA1 ASP 85 H 0.12 0.45 -0.12 -0.55 8.40 8.30 2wsqA1 ASP 85 HA 0.04 0.07 0.58 -0.75 4.63 4.57 2wsqA1 ASP 85 HB2 0.07 0.05 0.14 -0.04 2.71 2.93 2wsqA1 ASP 85 HB3 0.11 0.00 0.11 -0.04 2.70 2.88 2wsqA1 PHE 86 H 0.25 0.47 -0.27 -0.55 8.34 8.25 2wsqA1 PHE 86 HA 0.02 0.01 0.57 -0.75 4.62 4.47 2wsqA1 PHE 86 HB2 0.04 0.03 0.17 -0.04 3.15 3.35 2wsqA1 PHE 86 HB3 0.05 0.12 0.18 -0.04 3.06 3.37 2wsqA1 PHE 86 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 2wsqA1 PHE 86 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2wsqA1 PHE 86 HZ -0.02 -0.06 -0.01 -0.04 7.32 7.19 2wsqA1 GLY 87 H 0.06 0.27 -0.79 -0.55 8.43 7.42 2wsqA1 GLY 87 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 2wsqA1 GLY 87 HA3 -0.12 0.11 0.77 -0.51 4.01 4.26 2wsqA1 VAL 88 H 0.21 0.25 -0.19 -0.55 8.24 7.96 2wsqA1 VAL 88 HA 0.15 0.01 0.47 -0.75 4.13 4.00 2wsqA1 VAL 88 HB 0.30 0.03 0.04 -0.04 2.12 2.45 2wsqA1 VAL 88 HG13 0.29 0.00 -0.13 -0.04 0.97 1.09 2wsqA1 VAL 88 HG23 0.28 -0.01 -0.05 -0.04 0.95 1.12 2wsqA1 ASN 89 H 0.24 0.10 0.29 -0.55 8.53 8.62 2wsqA1 ASN 89 HA -0.32 0.25 0.91 -0.75 4.76 4.85 2wsqA1 ASN 89 HB2 0.22 -0.05 0.06 -0.04 2.88 3.06 2wsqA1 ASN 89 HB3 -0.09 0.05 0.19 -0.04 2.79 2.90 2wsqA1 ASN 89 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 2wsqA1 ASN 89 HD22 0.07 -0.10 0.05 -0.04 7.74 7.71 2wsqA1 TRP 90 H 0.46 0.13 0.24 -0.55 7.97 8.25 2wsqA1 TRP 90 HA 0.16 0.37 1.05 -0.75 4.62 5.44 2wsqA1 TRP 90 HB2 0.04 0.06 -0.08 -0.04 3.23 3.22 2wsqA1 TRP 90 HB3 0.03 -0.08 -0.14 -0.04 3.23 3.00 2wsqA1 TRP 90 HD1 0.01 -0.08 -0.27 -0.04 7.22 6.85 2wsqA1 TRP 90 HE1 -0.01 0.05 -0.09 -0.04 10.20 10.11 2wsqA1 TRP 90 HE3 -0.01 -0.09 -0.23 -0.04 7.59 7.22 2wsqA1 TRP 90 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.33 2wsqA1 TRP 90 HZ3 -0.02 -0.07 -0.24 -0.04 7.13 6.76 2wsqA1 TRP 90 HH2 -0.01 0.05 -0.17 -0.04 7.19 7.02 2wsqA1 ILE 91 H 0.13 0.66 0.33 -0.55 8.25 8.82 2wsqA1 ILE 91 HA 0.10 0.21 0.79 -0.75 4.18 4.53 2wsqA1 ILE 91 HB -0.16 0.10 -0.28 -0.04 1.89 1.51 2wsqA1 ILE 91 HG12 -0.07 -0.13 -0.31 -0.04 1.49 0.93 2wsqA1 ILE 91 HG13 -0.03 0.06 -0.19 -0.04 1.21 1.01 2wsqA1 ILE 91 HG23 -0.13 0.01 -0.20 -0.04 0.93 0.58 2wsqA1 ILE 91 HD13 -0.24 -0.05 -0.19 -0.04 0.88 0.35 2wsqA1 VAL 92 H 0.05 0.67 0.28 -0.55 8.24 8.69 2wsqA1 VAL 92 HA 0.05 0.24 1.01 -0.75 4.13 4.68 2wsqA1 VAL 92 HB 0.03 -0.07 0.09 -0.04 2.12 2.12 2wsqA1 VAL 92 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 2wsqA1 VAL 92 HG23 0.08 0.03 -0.24 -0.04 0.95 0.78 2wsqA1 LEU 93 H -0.00 0.86 0.28 -0.55 8.37 8.96 2wsqA1 LEU 93 HA -0.01 0.02 0.85 -0.75 4.35 4.45 2wsqA1 LEU 93 HB2 -0.04 0.05 0.20 -0.04 1.64 1.82 2wsqA1 LEU 93 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2wsqA1 LEU 93 HG -0.06 0.08 -0.33 -0.04 1.64 1.29 2wsqA1 LEU 93 HD13 -0.10 0.03 -0.20 -0.04 0.93 0.62 2wsqA1 LEU 93 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 2wsqA1 GLY 94 H 0.02 0.20 0.11 -0.55 8.43 8.21 2wsqA1 GLY 94 HA2 -0.01 0.11 0.49 -0.51 4.01 4.09 2wsqA1 GLY 94 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2wsqA1 HIS 95 H 0.07 0.55 0.20 -0.55 8.41 8.69 2wsqA1 HIS 95 HA -0.05 0.01 0.33 -0.75 4.63 4.17 2wsqA1 HIS 95 HB2 -0.05 -0.03 0.04 -0.04 3.26 3.18 2wsqA1 HIS 95 HB3 -0.05 0.37 0.20 -0.04 3.20 3.67 2wsqA1 HIS 95 HD2 -0.05 0.00 -0.05 -0.04 6.97 6.83 2wsqA1 HIS 95 HE1 -0.03 0.20 -0.56 -0.04 7.75 7.31 2wsqA1 SER 96 H -0.07 0.36 -0.01 -0.55 8.46 8.19 2wsqA1 SER 96 HA -0.29 0.10 0.33 -0.75 4.49 3.87 2wsqA1 SER 96 HB2 -0.19 -0.07 -0.11 -0.04 3.95 3.54 2wsqA1 SER 96 HB3 -0.12 -0.09 -0.30 -0.04 3.93 3.38 2wsqA1 GLU 97 H -0.21 0.11 -0.34 -0.55 8.60 7.62 2wsqA1 GLU 97 HA -0.71 0.08 0.47 -0.75 4.29 3.38 2wsqA1 GLU 97 HB2 -0.16 0.06 0.05 -0.04 2.09 2.00 2wsqA1 GLU 97 HB3 -0.37 0.04 -0.06 -0.04 1.99 1.56 2wsqA1 GLU 97 HG2 -0.23 0.03 -0.02 -0.04 2.34 2.08 2wsqA1 GLU 97 HG3 -0.18 -0.04 -0.07 -0.04 2.34 2.01 2wsqA1 ARG 98 H -0.15 0.43 -0.04 -0.55 8.46 8.15 2wsqA1 ARG 98 HA -0.14 0.03 0.52 -0.75 4.34 3.99 2wsqA1 ARG 98 HB2 0.06 0.07 0.11 -0.04 1.90 2.09 2wsqA1 ARG 98 HB3 0.17 -0.04 0.04 -0.04 1.80 1.92 2wsqA1 ARG 98 HG2 0.33 -0.00 0.03 -0.04 1.67 1.99 2wsqA1 ARG 98 HG3 0.07 0.10 0.10 -0.04 1.67 1.90 2wsqA1 ARG 98 HD2 0.08 -0.04 -0.08 -0.04 3.22 3.13 2wsqA1 ARG 98 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 2wsqA1 ARG 99 H -0.32 0.75 -0.14 -0.55 8.46 8.20 2wsqA1 ARG 99 HA -0.12 0.10 0.53 -0.75 4.34 4.11 2wsqA1 ARG 99 HB2 -0.74 0.02 0.06 -0.04 1.90 1.20 2wsqA1 ARG 99 HB3 -0.38 0.06 0.11 -0.04 1.80 1.54 2wsqA1 ARG 99 HG2 -0.14 -0.05 -0.24 -0.04 1.67 1.20 2wsqA1 ARG 99 HG3 -0.10 0.11 -0.01 -0.04 1.67 1.63 2wsqA1 ARG 99 HD2 -0.15 -0.03 -0.03 -0.04 3.22 2.97 2wsqA1 ARG 99 HD3 -0.22 0.03 0.01 -0.04 3.22 3.00 2wsqA1 ALA 100 H -0.36 0.38 -0.15 -0.55 8.40 7.72 2wsqA1 ALA 100 HA -0.10 0.06 0.46 -0.75 4.34 4.00 2wsqA1 ALA 100 HB3 -0.27 -0.01 0.11 -0.04 1.41 1.19 2wsqA1 TYR 101 H -0.57 0.66 0.06 -0.55 8.29 7.89 2wsqA1 TYR 101 HA -0.23 0.14 0.78 -0.75 4.56 4.49 2wsqA1 TYR 101 HB2 -1.47 -0.04 0.06 -0.04 3.06 1.57 2wsqA1 TYR 101 HB3 -0.80 -0.01 0.01 -0.04 2.98 2.15 2wsqA1 TYR 101 HD2 -0.25 0.02 -0.18 -0.04 7.15 6.69 2wsqA1 TYR 101 HE2 -0.08 -0.04 -0.04 -0.04 6.85 6.65 2wsqA1 TYR 102 H -0.17 0.34 0.03 -0.55 8.29 7.94 2wsqA1 TYR 102 HA 0.05 0.21 0.84 -0.75 4.56 4.91 2wsqA1 TYR 102 HB2 0.02 -0.01 0.08 -0.04 3.06 3.11 2wsqA1 TYR 102 HB3 0.03 -0.00 0.11 -0.04 2.98 3.07 2wsqA1 TYR 102 HD2 0.05 0.06 -0.09 -0.04 7.15 7.13 2wsqA1 TYR 102 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.83 2wsqA1 GLY 103 H 0.01 0.21 -0.07 -0.55 8.43 8.03 2wsqA1 GLY 103 HA2 0.01 0.16 0.34 -0.51 4.01 4.02 2wsqA1 GLY 103 HA3 0.05 0.06 0.48 -0.51 4.01 4.09 2wsqA1 GLU 104 H 0.07 0.29 -0.20 -0.55 8.60 8.21 2wsqA1 GLU 104 HA 0.08 0.01 0.32 -0.75 4.29 3.94 2wsqA1 GLU 104 HB2 0.12 0.02 -0.11 -0.04 2.09 2.08 2wsqA1 GLU 104 HB3 0.10 -0.07 -0.27 -0.04 1.99 1.71 2wsqA1 GLU 104 HG2 0.18 0.18 -0.23 -0.04 2.34 2.42 2wsqA1 GLU 104 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.32 2wsqA1 THR 105 H 0.06 0.06 0.21 -0.55 8.28 8.05 2wsqA1 THR 105 HA 0.08 0.23 0.54 -0.75 4.39 4.49 2wsqA1 THR 105 HB 0.03 -0.05 0.20 -0.04 4.32 4.46 2wsqA1 THR 105 HG23 0.03 0.06 0.10 -0.04 1.22 1.36 2wsqA1 ASN 106 H 0.06 0.22 0.18 -0.55 8.53 8.45 2wsqA1 ASN 106 HA -0.06 0.11 0.52 -0.75 4.76 4.58 2wsqA1 ASN 106 HB2 0.02 0.01 0.09 -0.04 2.88 2.97 2wsqA1 ASN 106 HB3 -0.00 0.09 0.05 -0.04 2.79 2.88 2wsqA1 ASN 106 HD21 0.04 0.02 -0.05 -0.04 7.03 7.01 2wsqA1 ASN 106 HD22 0.03 0.05 -0.08 -0.04 7.74 7.69 2wsqA1 GLU 107 H -0.00 0.08 -0.06 -0.55 8.60 8.07 2wsqA1 GLU 107 HA -0.04 0.18 0.44 -0.75 4.29 4.12 2wsqA1 GLU 107 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.07 2wsqA1 GLU 107 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 2wsqA1 GLU 107 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2wsqA1 GLU 107 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 2wsqA1 ILE 108 H -0.03 0.03 -0.41 -0.55 8.25 7.29 2wsqA1 ILE 108 HA -0.04 0.10 0.31 -0.75 4.18 3.79 2wsqA1 ILE 108 HB -0.01 0.12 0.08 -0.04 1.89 2.04 2wsqA1 ILE 108 HG12 -0.01 -0.06 0.00 -0.04 1.49 1.38 2wsqA1 ILE 108 HG13 0.01 0.00 0.05 -0.04 1.21 1.22 2wsqA1 ILE 108 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 2wsqA1 ILE 108 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.83 2wsqA1 VAL 109 H -0.20 0.38 -0.16 -0.55 8.24 7.71 2wsqA1 VAL 109 HA -0.15 0.00 0.47 -0.75 4.13 3.70 2wsqA1 VAL 109 HB -0.70 0.00 0.05 -0.04 2.12 1.43 2wsqA1 VAL 109 HG13 -0.65 0.03 -0.03 -0.04 0.97 0.28 2wsqA1 VAL 109 HG23 -0.20 -0.02 -0.04 -0.04 0.95 0.65 2wsqA1 ALA 110 H -0.16 0.43 -0.38 -0.55 8.40 7.75 2wsqA1 ALA 110 HA -0.13 0.01 0.40 -0.75 4.34 3.87 2wsqA1 ALA 110 HB3 -0.07 0.08 -0.08 -0.04 1.41 1.30 2wsqA1 ASP 111 H -0.07 0.47 -0.16 -0.55 8.40 8.09 2wsqA1 ASP 111 HA -0.06 0.07 0.47 -0.75 4.63 4.36 2wsqA1 ASP 111 HB2 -0.05 0.09 0.15 -0.04 2.71 2.86 2wsqA1 ASP 111 HB3 -0.04 -0.07 -0.02 -0.04 2.70 2.53 2wsqA1 LYS 112 H -0.09 0.44 -0.22 -0.55 8.42 8.00 2wsqA1 LYS 112 HA -0.08 -0.00 0.43 -0.75 4.32 3.91 2wsqA1 LYS 112 HB2 -0.10 0.07 0.11 -0.04 1.87 1.91 2wsqA1 LYS 112 HB3 -0.09 -0.06 -0.04 -0.04 1.79 1.56 2wsqA1 LYS 112 HG2 -0.06 -0.06 -0.04 -0.04 1.46 1.26 2wsqA1 LYS 112 HG3 -0.07 0.34 0.03 -0.04 1.46 1.72 2wsqA1 LYS 112 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.48 2wsqA1 LYS 112 HD3 -0.07 -0.04 -0.07 -0.04 1.68 1.46 2wsqA1 LYS 112 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2wsqA1 LYS 112 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2wsqA1 VAL 113 H -0.12 0.64 -0.10 -0.55 8.24 8.11 2wsqA1 VAL 113 HA -0.13 -0.02 0.30 -0.75 4.13 3.52 2wsqA1 VAL 113 HB -0.16 0.15 0.14 -0.04 2.12 2.21 2wsqA1 VAL 113 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.52 2wsqA1 VAL 113 HG23 -0.14 0.03 -0.03 -0.04 0.95 0.76 2wsqA1 ALA 114 H -0.11 0.57 -0.11 -0.55 8.40 8.20 2wsqA1 ALA 114 HA -0.10 0.02 0.43 -0.75 4.34 3.94 2wsqA1 ALA 114 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 2wsqA1 ALA 115 H -0.07 0.54 -0.20 -0.55 8.40 8.12 2wsqA1 ALA 115 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2wsqA1 ALA 115 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.34 2wsqA1 ALA 116 H -0.09 0.59 -0.21 -0.55 8.40 8.14 2wsqA1 ALA 116 HA -0.09 0.02 0.45 -0.75 4.34 3.96 2wsqA1 ALA 116 HB3 -0.18 0.00 -0.02 -0.04 1.41 1.17 2wsqA1 VAL 117 H -0.06 0.64 -0.02 -0.55 8.24 8.25 2wsqA1 VAL 117 HA -0.03 0.24 0.46 -0.75 4.13 4.05 2wsqA1 VAL 117 HB -0.09 0.03 0.15 -0.04 2.12 2.17 2wsqA1 VAL 117 HG13 -0.09 -0.02 -0.03 -0.04 0.97 0.80 2wsqA1 VAL 117 HG23 -0.15 0.08 -0.01 -0.04 0.95 0.82 2wsqA1 ALA 118 H -0.02 0.55 -0.13 -0.55 8.40 8.26 2wsqA1 ALA 118 HA -0.01 -0.02 0.37 -0.75 4.34 3.94 2wsqA1 ALA 118 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2wsqA1 SER 119 H 0.10 0.31 -0.53 -0.55 8.46 7.79 2wsqA1 SER 119 HA 0.06 0.00 0.47 -0.75 4.49 4.27 2wsqA1 SER 119 HB2 0.48 0.12 0.08 -0.04 3.95 4.59 2wsqA1 SER 119 HB3 0.36 -0.05 0.06 -0.04 3.93 4.25 2wsqA1 GLY 120 H 0.03 0.52 -0.39 -0.55 8.43 8.04 2wsqA1 GLY 120 HA2 -0.08 -0.00 0.28 -0.51 4.01 3.70 2wsqA1 GLY 120 HA3 -0.15 0.06 0.67 -0.51 4.01 4.08 2wsqA1 PHE 121 H 0.18 0.40 0.04 -0.55 8.34 8.40 2wsqA1 PHE 121 HA -0.14 0.36 0.96 -0.75 4.62 5.05 2wsqA1 PHE 121 HB2 -0.10 -0.10 -0.28 -0.04 3.15 2.62 2wsqA1 PHE 121 HB3 -0.13 -0.01 -0.29 -0.04 3.06 2.59 2wsqA1 PHE 121 HD2 -0.02 0.04 -0.41 -0.04 7.28 6.85 2wsqA1 PHE 121 HE2 0.03 -0.04 -0.25 -0.04 7.38 7.09 2wsqA1 PHE 121 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 2wsqA1 MET 122 H -0.39 0.60 0.39 -0.55 8.47 8.53 2wsqA1 MET 122 HA -0.45 0.31 0.86 -0.75 4.52 4.49 2wsqA1 MET 122 HB2 -2.56 -0.11 0.15 -0.04 2.15 -0.41 2wsqA1 MET 122 HB3 -1.79 -0.02 -0.04 -0.04 2.03 0.15 2wsqA1 MET 122 HG2 -0.50 0.05 -0.01 -0.04 2.63 2.13 2wsqA1 MET 122 HG3 -0.70 -0.05 -0.02 -0.04 2.56 1.76 2wsqA1 MET 122 HE3 -0.27 0.00 -0.10 -0.04 2.10 1.70 2wsqA1 VAL 123 H -0.31 0.70 0.33 -0.55 8.24 8.41 2wsqA1 VAL 123 HA -0.11 0.22 1.11 -0.75 4.13 4.60 2wsqA1 VAL 123 HB -0.15 0.01 0.07 -0.04 2.12 2.00 2wsqA1 VAL 123 HG13 -0.09 -0.06 -0.28 -0.04 0.97 0.50 2wsqA1 VAL 123 HG23 -0.11 0.05 -0.31 -0.04 0.95 0.54 2wsqA1 ILE 124 H 0.04 0.64 0.32 -0.55 8.25 8.70 2wsqA1 ILE 124 HA 0.03 0.34 0.94 -0.75 4.18 4.74 2wsqA1 ILE 124 HB 0.11 -0.13 0.14 -0.04 1.89 1.97 2wsqA1 ILE 124 HG12 0.30 0.11 -0.21 -0.04 1.49 1.64 2wsqA1 ILE 124 HG13 0.41 0.05 -0.22 -0.04 1.21 1.41 2wsqA1 ILE 124 HG23 0.07 -0.02 -0.32 -0.04 0.93 0.62 2wsqA1 ILE 124 HD13 0.24 -0.01 -0.21 -0.04 0.88 0.86 2wsqA1 ALA 125 H -0.02 0.78 0.28 -0.55 8.40 8.90 2wsqA1 ALA 125 HA -0.03 0.02 0.87 -0.75 4.34 4.45 2wsqA1 ALA 125 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 2wsqA1 CYS 126 H 0.01 0.54 0.39 -0.55 8.50 8.88 2wsqA1 CYS 126 HA -0.00 0.31 0.84 -0.75 4.58 4.97 2wsqA1 CYS 126 HB2 -0.02 -0.31 0.29 -0.04 2.97 2.90 2wsqA1 CYS 126 HB3 -0.06 0.04 -0.02 -0.04 2.97 2.89 2wsqA1 ILE 127 H 0.02 0.74 0.41 -0.55 8.25 8.88 2wsqA1 ILE 127 HA 0.05 0.09 0.93 -0.75 4.18 4.50 2wsqA1 ILE 127 HB 0.06 -0.04 0.04 -0.04 1.89 1.91 2wsqA1 ILE 127 HG12 0.07 0.13 0.02 -0.04 1.49 1.67 2wsqA1 ILE 127 HG13 0.13 -0.09 -0.23 -0.04 1.21 0.97 2wsqA1 ILE 127 HG23 0.04 0.03 -0.28 -0.04 0.93 0.68 2wsqA1 ILE 127 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 2wsqA1 GLY 128 H 0.01 0.27 0.15 -0.55 8.43 8.32 2wsqA1 GLY 128 HA2 0.16 0.02 0.45 -0.51 4.01 4.13 2wsqA1 GLY 128 HA3 -0.10 0.19 0.09 -0.51 4.01 3.68 2wsqA1 GLU 129 H 0.14 0.12 0.18 -0.55 8.60 8.49 2wsqA1 GLU 129 HA 0.04 0.26 0.89 -0.75 4.29 4.72 2wsqA1 GLU 129 HB2 0.11 -0.02 0.11 -0.04 2.09 2.24 2wsqA1 GLU 129 HB3 0.14 0.06 0.06 -0.04 1.99 2.21 2wsqA1 GLU 129 HG2 0.32 0.13 -0.33 -0.04 2.34 2.41 2wsqA1 GLU 129 HG3 0.22 -0.03 -0.12 -0.04 2.34 2.37 2wsqA1 THR 130 H 0.08 0.16 0.17 -0.55 8.28 8.14 2wsqA1 THR 130 HA 0.12 0.15 0.78 -0.75 4.39 4.68 2wsqA1 THR 130 HB 0.07 0.05 0.16 -0.04 4.32 4.55 2wsqA1 THR 130 HG23 -0.01 0.07 0.04 -0.04 1.22 1.28 2wsqA1 LEU 131 H 0.22 0.25 0.15 -0.55 8.37 8.45 2wsqA1 LEU 131 HA 0.08 0.09 0.43 -0.75 4.35 4.20 2wsqA1 LEU 131 HB2 0.24 0.03 0.16 -0.04 1.64 2.03 2wsqA1 LEU 131 HB3 0.10 0.02 0.14 -0.04 1.64 1.85 2wsqA1 LEU 131 HG 0.06 0.10 0.03 -0.04 1.64 1.78 2wsqA1 LEU 131 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 2wsqA1 LEU 131 HD23 -0.15 0.00 0.05 -0.04 0.89 0.75 2wsqA1 GLN 132 H 0.07 0.10 -0.16 -0.55 8.47 7.92 2wsqA1 GLN 132 HA 0.01 0.15 0.29 -0.75 4.36 4.06 2wsqA1 GLN 132 HB2 0.03 -0.07 0.03 -0.04 2.15 2.11 2wsqA1 GLN 132 HB3 0.02 0.11 -0.03 -0.04 2.02 2.08 2wsqA1 GLN 132 HG2 0.04 -0.12 0.06 -0.04 2.40 2.35 2wsqA1 GLN 132 HG3 0.03 0.10 0.02 -0.04 2.39 2.49 2wsqA1 GLN 132 HE21 0.01 0.06 -0.02 -0.04 6.97 6.98 2wsqA1 GLN 132 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 2wsqA1 GLU 133 H 0.06 0.01 -0.24 -0.55 8.60 7.89 2wsqA1 GLU 133 HA 0.03 0.16 0.42 -0.75 4.29 4.14 2wsqA1 GLU 133 HB2 0.08 -0.06 0.11 -0.04 2.09 2.19 2wsqA1 GLU 133 HB3 0.05 0.04 -0.07 -0.04 1.99 1.97 2wsqA1 GLU 133 HG2 0.03 0.12 0.02 -0.04 2.34 2.47 2wsqA1 GLU 133 HG3 0.04 -0.06 0.05 -0.04 2.34 2.32 2wsqA1 ARG 134 H 0.08 0.62 -0.17 -0.55 8.46 8.44 2wsqA1 ARG 134 HA 0.05 -0.07 0.45 -0.75 4.34 4.01 2wsqA1 ARG 134 HB2 0.18 -0.09 0.02 -0.04 1.90 1.96 2wsqA1 ARG 134 HB3 -0.14 0.13 0.18 -0.04 1.80 1.93 2wsqA1 ARG 134 HG2 -0.95 -0.01 -0.04 -0.04 1.67 0.63 2wsqA1 ARG 134 HG3 -0.34 0.09 -0.23 -0.04 1.67 1.15 2wsqA1 ARG 134 HD2 -0.16 0.05 -0.01 -0.04 3.22 3.07 2wsqA1 ARG 134 HD3 -0.01 -0.08 0.12 -0.04 3.22 3.22 2wsqA1 GLU 135 H -0.05 0.59 -0.06 -0.55 8.60 8.53 2wsqA1 GLU 135 HA -0.08 0.08 0.53 -0.75 4.29 4.07 2wsqA1 GLU 135 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 2wsqA1 GLU 135 HB3 -0.04 0.01 0.09 -0.04 1.99 2.00 2wsqA1 GLU 135 HG2 -0.11 0.00 0.03 -0.04 2.34 2.22 2wsqA1 GLU 135 HG3 -0.14 0.00 0.05 -0.04 2.34 2.20 2wsqA1 SER 136 H -0.01 0.06 -0.63 -0.55 8.46 7.33 2wsqA1 SER 136 HA -0.01 0.16 0.71 -0.75 4.49 4.60 2wsqA1 SER 136 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2wsqA1 SER 136 HB3 0.01 -0.14 0.24 -0.04 3.93 4.01 2wsqA1 GLY 137 H -0.01 0.26 -0.46 -0.55 8.43 7.67 2wsqA1 GLY 137 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2wsqA1 GLY 137 HA3 0.00 0.11 0.51 -0.51 4.01 4.12 2wsqA1 ARG 138 H 0.02 0.61 -0.07 -0.55 8.46 8.47 2wsqA1 ARG 138 HA 0.02 0.29 1.10 -0.75 4.34 5.00 2wsqA1 ARG 138 HB2 0.02 -0.12 0.19 -0.04 1.90 1.95 2wsqA1 ARG 138 HB3 0.02 0.15 -0.03 -0.04 1.80 1.90 2wsqA1 ARG 138 HG2 0.02 0.11 -0.04 -0.04 1.67 1.71 2wsqA1 ARG 138 HG3 0.03 -0.15 -0.00 -0.04 1.67 1.51 2wsqA1 ARG 138 HD2 0.01 0.11 -0.04 -0.04 3.22 3.26 2wsqA1 ARG 138 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2wsqA1 THR 139 H 0.04 0.23 -0.22 -0.55 8.28 7.79 2wsqA1 THR 139 HA 0.10 -0.02 0.37 -0.75 4.39 4.09 2wsqA1 THR 139 HB 0.07 0.02 0.10 -0.04 4.32 4.46 2wsqA1 THR 139 HG23 0.16 0.01 -0.12 -0.04 1.22 1.22 2wsqA1 ALA 140 H 0.03 0.19 -0.09 -0.55 8.40 7.98 2wsqA1 ALA 140 HA -0.02 0.07 0.32 -0.75 4.34 3.96 2wsqA1 ALA 140 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2wsqA1 VAL 141 H 0.01 0.09 -0.35 -0.55 8.24 7.44 2wsqA1 VAL 141 HA -0.00 0.10 0.40 -0.75 4.13 3.87 2wsqA1 VAL 141 HB 0.01 0.04 0.08 -0.04 2.12 2.21 2wsqA1 VAL 141 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2wsqA1 VAL 141 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 2wsqA1 VAL 142 H 0.02 0.55 -0.11 -0.55 8.24 8.14 2wsqA1 VAL 142 HA 0.00 0.04 0.41 -0.75 4.13 3.83 2wsqA1 VAL 142 HB 0.04 0.05 0.20 -0.04 2.12 2.38 2wsqA1 VAL 142 HG13 0.02 -0.05 -0.11 -0.04 0.97 0.79 2wsqA1 VAL 142 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 2wsqA1 VAL 143 H 0.01 0.66 -0.04 -0.55 8.24 8.32 2wsqA1 VAL 143 HA 0.00 -0.06 0.37 -0.75 4.13 3.69 2wsqA1 VAL 143 HB -0.04 0.11 0.07 -0.04 2.12 2.21 2wsqA1 VAL 143 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.67 2wsqA1 VAL 143 HG23 0.11 -0.02 -0.05 -0.04 0.95 0.95 2wsqA1 LEU 144 H -0.09 0.59 -0.12 -0.55 8.37 8.20 2wsqA1 LEU 144 HA -0.42 0.03 0.39 -0.75 4.35 3.59 2wsqA1 LEU 144 HB2 -0.10 0.08 0.11 -0.04 1.64 1.69 2wsqA1 LEU 144 HB3 -0.29 -0.01 -0.02 -0.04 1.64 1.27 2wsqA1 LEU 144 HG -0.09 0.06 0.06 -0.04 1.64 1.63 2wsqA1 LEU 144 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 2wsqA1 LEU 144 HD23 -0.27 0.01 -0.09 -0.04 0.89 0.50 2wsqA1 THR 145 H -0.09 0.51 -0.30 -0.55 8.28 7.85 2wsqA1 THR 145 HA -0.08 0.02 0.51 -0.75 4.39 4.09 2wsqA1 THR 145 HB -0.02 0.12 0.19 -0.04 4.32 4.57 2wsqA1 THR 145 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.10 2wsqA1 GLN 146 H -0.07 0.48 -0.18 -0.55 8.47 8.15 2wsqA1 GLN 146 HA -0.01 -0.03 0.40 -0.75 4.36 3.97 2wsqA1 GLN 146 HB2 -0.01 0.14 0.17 -0.04 2.15 2.40 2wsqA1 GLN 146 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 2wsqA1 GLN 146 HG2 0.17 -0.06 0.03 -0.04 2.40 2.50 2wsqA1 GLN 146 HG3 0.03 0.11 0.04 -0.04 2.39 2.54 2wsqA1 GLN 146 HE21 -0.03 0.63 0.11 -0.04 6.97 7.63 2wsqA1 GLN 146 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 2wsqA1 ILE 147 H -0.22 0.46 -0.06 -0.55 8.25 7.88 2wsqA1 ILE 147 HA -0.11 0.04 0.59 -0.75 4.18 3.94 2wsqA1 ILE 147 HB -0.23 -0.01 0.05 -0.04 1.89 1.66 2wsqA1 ILE 147 HG12 0.09 0.01 -0.06 -0.04 1.49 1.48 2wsqA1 ILE 147 HG13 0.07 -0.04 0.02 -0.04 1.21 1.22 2wsqA1 ILE 147 HG23 -1.19 0.03 -0.05 -0.04 0.93 -0.33 2wsqA1 ILE 147 HD13 0.15 0.02 -0.07 -0.04 0.88 0.94 2wsqA1 ALA 148 H -0.40 0.51 -0.24 -0.55 8.40 7.72 2wsqA1 ALA 148 HA 0.09 0.06 0.39 -0.75 4.34 4.12 2wsqA1 ALA 148 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2wsqA1 ALA 149 H -0.05 0.41 -0.21 -0.55 8.40 8.00 2wsqA1 ALA 149 HA 0.03 0.03 0.33 -0.75 4.34 3.98 2wsqA1 ALA 149 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 2wsqA1 ILE 150 H -0.05 0.42 -0.15 -0.55 8.25 7.92 2wsqA1 ILE 150 HA -0.08 -0.05 0.39 -0.75 4.18 3.68 2wsqA1 ILE 150 HB -0.05 0.10 0.08 -0.04 1.89 1.98 2wsqA1 ILE 150 HG12 -0.14 -0.07 -0.09 -0.04 1.49 1.14 2wsqA1 ILE 150 HG13 -0.11 0.10 0.06 -0.04 1.21 1.21 2wsqA1 ILE 150 HG23 -0.24 0.00 -0.21 -0.04 0.93 0.44 2wsqA1 ILE 150 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.59 2wsqA1 ALA 151 H 0.16 0.55 -0.28 -0.55 8.40 8.28 2wsqA1 ALA 151 HA 0.37 0.00 0.36 -0.75 4.34 4.32 2wsqA1 ALA 151 HB3 0.69 0.04 0.06 -0.04 1.41 2.16 2wsqA1 LYS 152 H 0.14 0.43 -0.24 -0.55 8.42 8.19 2wsqA1 LYS 152 HA 0.11 0.00 0.32 -0.75 4.32 4.00 2wsqA1 LYS 152 HB2 0.06 0.18 0.15 -0.04 1.87 2.21 2wsqA1 LYS 152 HB3 0.05 -0.09 0.01 -0.04 1.79 1.72 2wsqA1 LYS 152 HG2 0.08 -0.04 0.05 -0.04 1.46 1.50 2wsqA1 LYS 152 HG3 0.13 0.07 0.04 -0.04 1.46 1.66 2wsqA1 LYS 152 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.63 2wsqA1 LYS 152 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 2wsqA1 LYS 152 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2wsqA1 LYS 152 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 2wsqA1 LYS 153 H 0.02 0.44 -0.68 -0.55 8.42 7.64 2wsqA1 LYS 153 HA 0.00 0.13 0.86 -0.75 4.32 4.56 2wsqA1 LYS 153 HB2 -0.05 0.11 -0.01 -0.04 1.87 1.88 2wsqA1 LYS 153 HB3 -0.05 -0.07 0.09 -0.04 1.79 1.72 2wsqA1 LYS 153 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.31 2wsqA1 LYS 153 HG3 -0.00 0.02 -0.38 -0.04 1.46 1.06 2wsqA1 LYS 153 HD2 -0.04 0.02 -0.18 -0.04 1.69 1.45 2wsqA1 LYS 153 HD3 -0.04 -0.07 -0.28 -0.04 1.68 1.25 2wsqA1 LYS 153 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2wsqA1 LYS 153 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 2wsqA1 LEU 154 H 0.04 0.64 -0.09 -0.55 8.37 8.42 2wsqA1 LEU 154 HA -0.08 0.10 0.99 -0.75 4.35 4.61 2wsqA1 LEU 154 HB2 -0.09 0.05 0.05 -0.04 1.64 1.61 2wsqA1 LEU 154 HB3 -0.37 0.01 -0.09 -0.04 1.64 1.15 2wsqA1 LEU 154 HG -0.28 0.20 -0.24 -0.04 1.64 1.28 2wsqA1 LEU 154 HD13 -1.16 -0.04 -0.21 -0.04 0.93 -0.53 2wsqA1 LEU 154 HD23 -0.28 0.01 -0.14 -0.04 0.89 0.44 2wsqA1 LYS 155 H -0.00 0.11 0.13 -0.55 8.42 8.10 2wsqA1 LYS 155 HA 0.09 0.21 0.79 -0.75 4.32 4.66 2wsqA1 LYS 155 HB2 0.04 -0.08 0.05 -0.04 1.87 1.84 2wsqA1 LYS 155 HB3 0.06 -0.06 0.09 -0.04 1.79 1.83 2wsqA1 LYS 155 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 2wsqA1 LYS 155 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2wsqA1 LYS 155 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2wsqA1 LYS 155 HD3 0.04 0.09 -0.08 -0.04 1.68 1.68 2wsqA1 LYS 155 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2wsqA1 LYS 155 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2wsqA1 LYS 156 H 0.12 0.19 0.15 -0.55 8.42 8.33 2wsqA1 LYS 156 HA 0.36 0.12 0.29 -0.75 4.32 4.34 2wsqA1 LYS 156 HB2 0.05 0.12 0.15 -0.04 1.87 2.15 2wsqA1 LYS 156 HB3 0.06 -0.06 0.14 -0.04 1.79 1.89 2wsqA1 LYS 156 HG2 0.06 -0.00 -0.35 -0.04 1.46 1.13 2wsqA1 LYS 156 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 2wsqA1 LYS 156 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2wsqA1 LYS 156 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2wsqA1 LYS 156 HE2 -0.03 0.03 0.08 -0.04 2.99 3.03 2wsqA1 LYS 156 HE3 -0.03 -0.04 0.05 -0.04 2.99 2.93 2wsqA1 ALA 157 H 0.09 0.05 -0.20 -0.55 8.40 7.79 2wsqA1 ALA 157 HA 0.08 0.10 0.43 -0.75 4.34 4.21 2wsqA1 ALA 157 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2wsqA1 ASP 158 H 0.08 0.36 -0.36 -0.55 8.40 7.94 2wsqA1 ASP 158 HA -0.03 0.12 0.44 -0.75 4.63 4.40 2wsqA1 ASP 158 HB2 -0.15 0.13 0.06 -0.04 2.71 2.70 2wsqA1 ASP 158 HB3 -0.16 0.02 0.03 -0.04 2.70 2.54 2wsqA1 TRP 159 H 0.31 0.38 -0.29 -0.55 7.97 7.82 2wsqA1 TRP 159 HA -0.01 0.00 0.36 -0.75 4.62 4.22 2wsqA1 TRP 159 HB2 0.00 0.14 0.07 -0.04 3.23 3.40 2wsqA1 TRP 159 HB3 0.01 0.02 0.01 -0.04 3.23 3.23 2wsqA1 TRP 159 HD1 0.01 0.09 -0.02 -0.04 7.22 7.26 2wsqA1 TRP 159 HE1 0.04 0.07 -0.18 -0.04 10.20 10.09 2wsqA1 TRP 159 HE3 0.03 0.06 -0.05 -0.04 7.59 7.59 2wsqA1 TRP 159 HZ2 0.19 -0.01 -0.04 -0.04 7.44 7.53 2wsqA1 TRP 159 HZ3 0.07 -0.03 -0.10 -0.04 7.13 7.02 2wsqA1 TRP 159 HH2 0.18 -0.03 -0.08 -0.04 7.19 7.22 2wsqA1 ALA 160 H 0.12 0.25 -0.54 -0.55 8.40 7.67 2wsqA1 ALA 160 HA 0.08 0.09 0.39 -0.75 4.34 4.14 2wsqA1 ALA 160 HB3 0.03 0.00 0.05 -0.04 1.41 1.46 2wsqA1 LYS 161 H -0.05 0.50 -0.40 -0.55 8.42 7.92 2wsqA1 LYS 161 HA -0.15 0.17 0.80 -0.75 4.32 4.38 2wsqA1 LYS 161 HB2 -0.13 0.02 0.11 -0.04 1.87 1.83 2wsqA1 LYS 161 HB3 -0.17 0.12 0.21 -0.04 1.79 1.91 2wsqA1 LYS 161 HG2 -0.06 -0.07 -0.08 -0.04 1.46 1.22 2wsqA1 LYS 161 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.33 2wsqA1 LYS 161 HD2 -0.08 0.09 -0.24 -0.04 1.69 1.42 2wsqA1 LYS 161 HD3 -0.06 -0.06 -0.11 -0.04 1.68 1.41 2wsqA1 LYS 161 HE2 -0.17 0.05 -0.23 -0.04 2.99 2.60 2wsqA1 LYS 161 HE3 -0.12 -0.02 -0.12 -0.04 2.99 2.69 2wsqA1 VAL 162 H -0.05 0.47 -0.21 -0.55 8.24 7.91 2wsqA1 VAL 162 HA -0.16 0.11 0.92 -0.75 4.13 4.25 2wsqA1 VAL 162 HB -0.12 0.08 0.08 -0.04 2.12 2.11 2wsqA1 VAL 162 HG13 -0.21 -0.04 -0.21 -0.04 0.97 0.47 2wsqA1 VAL 162 HG23 -0.40 0.03 -0.17 -0.04 0.95 0.36 2wsqA1 VAL 163 H -0.06 0.61 0.41 -0.55 8.24 8.65 2wsqA1 VAL 163 HA 0.07 0.23 0.88 -0.75 4.13 4.55 2wsqA1 VAL 163 HB 0.08 -0.10 -0.02 -0.04 2.12 2.04 2wsqA1 VAL 163 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 2wsqA1 VAL 163 HG23 0.11 0.02 -0.26 -0.04 0.95 0.78 2wsqA1 ILE 164 H 0.08 0.65 0.30 -0.55 8.25 8.72 2wsqA1 ILE 164 HA 0.03 0.17 1.13 -0.75 4.18 4.76 2wsqA1 ILE 164 HB 0.06 0.08 0.14 -0.04 1.89 2.12 2wsqA1 ILE 164 HG12 0.17 0.07 -0.15 -0.04 1.49 1.53 2wsqA1 ILE 164 HG13 0.18 -0.01 -0.07 -0.04 1.21 1.27 2wsqA1 ILE 164 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 2wsqA1 ILE 164 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 2wsqA1 ALA 165 H 0.02 0.64 0.20 -0.55 8.40 8.72 2wsqA1 ALA 165 HA 0.04 0.29 0.86 -0.75 4.34 4.77 2wsqA1 ALA 165 HB3 0.01 -0.03 -0.24 -0.04 1.41 1.11 2wsqA1 TYR 166 H 0.10 0.83 0.23 -0.55 8.29 8.90 2wsqA1 TYR 166 HA -0.02 0.13 0.82 -0.75 4.56 4.73 2wsqA1 TYR 166 HB2 -0.09 0.02 0.03 -0.04 3.06 2.98 2wsqA1 TYR 166 HB3 0.16 0.08 0.19 -0.04 2.98 3.36 2wsqA1 TYR 166 HD2 0.24 0.06 0.01 -0.04 7.15 7.42 2wsqA1 TYR 166 HE2 0.15 -0.09 -0.03 -0.04 6.85 6.84 2wsqA1 GLU 167 H -0.25 0.74 0.22 -0.55 8.60 8.78 2wsqA1 GLU 167 HA -0.53 0.49 0.94 -0.75 4.29 4.44 2wsqA1 GLU 167 HB2 -0.20 0.00 -0.34 -0.04 2.09 1.51 2wsqA1 GLU 167 HB3 -0.19 -0.09 -0.05 -0.04 1.99 1.62 2wsqA1 GLU 167 HG2 -0.27 -0.03 -0.28 -0.04 2.34 1.72 2wsqA1 GLU 167 HG3 -0.30 0.05 -0.34 -0.04 2.34 1.71 2wsqA1 PRO 168 HA -0.33 -0.06 0.58 -0.51 4.44 4.12 2wsqA1 PRO 168 HB2 -1.90 -0.07 -0.02 -0.04 2.28 0.24 2wsqA1 PRO 168 HB3 -0.24 0.00 0.11 -0.04 2.02 1.85 2wsqA1 PRO 168 HG2 -0.97 0.01 0.11 -0.04 2.03 1.13 2wsqA1 PRO 168 HG3 -0.60 0.06 0.04 -0.04 2.03 1.49 2wsqA1 PRO 168 HD2 -0.70 0.42 0.15 -0.04 3.68 3.51 2wsqA1 PRO 168 HD3 -1.91 0.07 -0.02 -0.04 3.65 1.74 2wsqA1 VAL 169 H -0.20 0.44 0.21 -0.55 8.24 8.14 2wsqA1 VAL 169 HA -0.20 0.06 0.34 -0.75 4.13 3.58 2wsqA1 VAL 169 HB -0.01 -0.16 0.13 -0.04 2.12 2.04 2wsqA1 VAL 169 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 2wsqA1 VAL 169 HG23 -0.18 0.02 -0.17 -0.04 0.95 0.58 2wsqA1 TRP 170 H -0.19 0.10 -0.21 -0.55 7.97 7.12 2wsqA1 TRP 170 HA 0.02 0.10 0.30 -0.75 4.62 4.28 2wsqA1 TRP 170 HB2 0.02 0.12 0.08 -0.04 3.23 3.41 2wsqA1 TRP 170 HB3 0.02 -0.19 0.11 -0.04 3.23 3.13 2wsqA1 TRP 170 HD1 0.02 -0.13 -0.43 -0.04 7.22 6.64 2wsqA1 TRP 170 HE1 0.09 -0.04 -0.09 -0.04 10.20 10.12 2wsqA1 TRP 170 HE3 0.04 0.04 -0.36 -0.04 7.59 7.27 2wsqA1 TRP 170 HZ2 0.15 -0.03 -0.04 -0.04 7.44 7.48 2wsqA1 TRP 170 HZ3 0.06 0.22 -0.32 -0.04 7.13 7.05 2wsqA1 TRP 170 HH2 0.09 -0.10 -0.04 -0.04 7.19 7.10 2wsqA1 ALA 171 H -0.62 0.33 -0.71 -0.55 8.40 6.85 2wsqA1 ALA 171 HA -0.00 0.24 0.62 -0.75 4.34 4.44 2wsqA1 ALA 171 HB3 -0.76 0.05 -0.00 -0.04 1.41 0.66 2wsqA1 ILE 172 H -0.15 0.51 -0.15 -0.55 8.25 7.92 2wsqA1 ILE 172 HA -0.10 -0.14 0.53 -0.75 4.18 3.71 2wsqA1 ILE 172 HB -0.05 0.15 0.13 -0.04 1.89 2.08 2wsqA1 ILE 172 HG12 -0.16 -0.08 -0.16 -0.04 1.49 1.05 2wsqA1 ILE 172 HG13 -0.24 0.17 -0.18 -0.04 1.21 0.92 2wsqA1 ILE 172 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2wsqA1 ILE 172 HD13 -0.15 0.00 -0.14 -0.04 0.88 0.54 2wsqA1 GLY 173 H -0.02 -0.03 0.25 -0.55 8.43 8.08 2wsqA1 GLY 173 HA2 0.02 -0.08 0.38 -0.51 4.01 3.81 2wsqA1 GLY 173 HA3 0.02 0.10 0.37 -0.51 4.01 4.00 2wsqA1 THR 174 H 0.03 0.07 -0.64 -0.55 8.28 7.19 2wsqA1 THR 174 HA 0.05 0.26 0.81 -0.75 4.39 4.75 2wsqA1 THR 174 HB 0.10 0.01 0.07 -0.04 4.32 4.46 2wsqA1 THR 174 HG23 0.08 0.10 -0.16 -0.04 1.22 1.19 2wsqA1 GLY 175 H 0.04 -0.06 -0.10 -0.55 8.43 7.77 2wsqA1 GLY 175 HA2 0.05 -0.05 0.27 -0.51 4.01 3.77 2wsqA1 GLY 175 HA3 0.05 0.15 0.37 -0.51 4.01 4.07 2wsqA1 LYS 176 H 0.11 -0.00 -0.58 -0.55 8.42 7.38 2wsqA1 LYS 176 HA 0.13 0.19 0.91 -0.75 4.32 4.80 2wsqA1 LYS 176 HB2 0.15 0.07 -0.09 -0.04 1.87 1.96 2wsqA1 LYS 176 HB3 0.31 0.03 0.10 -0.04 1.79 2.19 2wsqA1 LYS 176 HG2 0.17 0.06 -0.02 -0.04 1.46 1.63 2wsqA1 LYS 176 HG3 0.12 -0.01 -0.02 -0.04 1.46 1.51 2wsqA1 LYS 176 HD2 0.40 -0.01 -0.06 -0.04 1.69 1.98 2wsqA1 LYS 176 HD3 0.53 0.03 -0.18 -0.04 1.68 2.02 2wsqA1 LYS 176 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2wsqA1 LYS 176 HE3 -0.25 -0.07 -0.05 -0.04 2.99 2.58 2wsqA1 VAL 177 H 0.12 0.16 -0.05 -0.55 8.24 7.92 2wsqA1 VAL 177 HA 0.15 0.22 0.38 -0.75 4.13 4.13 2wsqA1 VAL 177 HB 0.09 0.03 -0.17 -0.04 2.12 2.03 2wsqA1 VAL 177 HG13 0.18 -0.03 -0.10 -0.04 0.97 0.98 2wsqA1 VAL 177 HG23 0.07 -0.02 0.07 -0.04 0.95 1.04 2wsqA1 ALA 178 H 0.22 0.17 0.12 -0.55 8.40 8.36 2wsqA1 ALA 178 HA 0.45 0.05 0.65 -0.75 4.34 4.73 2wsqA1 ALA 178 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2wsqA1 THR 179 H 0.13 0.06 0.15 -0.55 8.28 8.07 2wsqA1 THR 179 HA 0.02 0.21 0.41 -0.75 4.39 4.27 2wsqA1 THR 179 HB 0.02 0.09 0.16 -0.04 4.32 4.54 2wsqA1 THR 179 HG23 0.05 0.05 0.07 -0.04 1.22 1.34 2wsqA1 PRO 180 HA -0.06 0.15 0.46 -0.51 4.44 4.47 2wsqA1 PRO 180 HB2 -0.01 0.00 0.07 -0.04 2.28 2.29 2wsqA1 PRO 180 HB3 -0.02 0.25 0.08 -0.04 2.02 2.29 2wsqA1 PRO 180 HG2 -0.00 0.08 0.07 -0.04 2.03 2.13 2wsqA1 PRO 180 HG3 -0.01 0.08 -0.01 -0.04 2.03 2.06 2wsqA1 PRO 180 HD2 0.00 0.07 0.21 -0.04 3.68 3.91 2wsqA1 PRO 180 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2wsqA1 GLN 181 H -0.00 0.10 -0.25 -0.55 8.47 7.76 2wsqA1 GLN 181 HA -0.01 0.15 0.35 -0.75 4.36 4.10 2wsqA1 GLN 181 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 2wsqA1 GLN 181 HB3 0.00 0.06 0.02 -0.04 2.02 2.07 2wsqA1 GLN 181 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 2wsqA1 GLN 181 HG3 0.00 0.07 0.01 -0.04 2.39 2.43 2wsqA1 GLN 181 HE21 -0.01 0.08 -0.03 -0.04 6.97 6.98 2wsqA1 GLN 181 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2wsqA1 GLN 182 H 0.03 0.03 -0.21 -0.55 8.47 7.78 2wsqA1 GLN 182 HA 0.08 0.08 0.41 -0.75 4.36 4.18 2wsqA1 GLN 182 HB2 0.14 -0.03 0.15 -0.04 2.15 2.37 2wsqA1 GLN 182 HB3 0.28 0.02 -0.02 -0.04 2.02 2.26 2wsqA1 GLN 182 HG2 0.10 0.04 0.05 -0.04 2.40 2.55 2wsqA1 GLN 182 HG3 0.07 -0.02 0.06 -0.04 2.39 2.45 2wsqA1 GLN 182 HE21 -0.22 0.05 0.00 -0.04 6.97 6.76 2wsqA1 GLN 182 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2wsqA1 ALA 183 H -0.03 0.52 -0.33 -0.55 8.40 8.01 2wsqA1 ALA 183 HA 0.14 -0.01 0.33 -0.75 4.34 4.04 2wsqA1 ALA 183 HB3 -0.32 0.04 0.02 -0.04 1.41 1.12 2wsqA1 GLN 184 H -0.08 0.60 0.02 -0.55 8.47 8.46 2wsqA1 GLN 184 HA -0.08 0.03 0.39 -0.75 4.36 3.96 2wsqA1 GLN 184 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 2wsqA1 GLN 184 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 2wsqA1 GLN 184 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 2wsqA1 GLN 184 HG3 -0.01 0.02 -0.21 -0.04 2.39 2.14 2wsqA1 GLN 184 HE21 0.00 0.08 0.01 -0.04 6.97 7.02 2wsqA1 GLN 184 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.67 2wsqA1 GLU 185 H 0.00 0.55 -0.27 -0.55 8.60 8.33 2wsqA1 GLU 185 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2wsqA1 GLU 185 HB2 0.01 0.18 0.16 -0.04 2.09 2.41 2wsqA1 GLU 185 HB3 0.02 0.05 0.13 -0.04 1.99 2.14 2wsqA1 GLU 185 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.12 2wsqA1 GLU 185 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2wsqA1 THR 186 H -0.01 0.46 -0.11 -0.55 8.28 8.07 2wsqA1 THR 186 HA -0.10 0.02 0.61 -0.75 4.39 4.16 2wsqA1 THR 186 HB -0.51 0.12 0.11 -0.04 4.32 4.01 2wsqA1 THR 186 HG23 -0.68 -0.03 -0.06 -0.04 1.22 0.40 2wsqA1 HIS 187 H 0.18 0.65 -0.04 -0.55 8.41 8.65 2wsqA1 HIS 187 HA -0.02 -0.02 0.37 -0.75 4.63 4.21 2wsqA1 HIS 187 HB2 0.00 -0.03 0.06 -0.04 3.26 3.25 2wsqA1 HIS 187 HB3 0.01 0.25 -0.01 -0.04 3.20 3.41 2wsqA1 HIS 187 HD2 0.12 -0.09 0.03 -0.04 6.97 6.99 2wsqA1 HIS 187 HE1 0.15 -0.06 -0.37 -0.04 7.75 7.43 2wsqA1 ALA 188 H 0.07 0.55 -0.20 -0.55 8.40 8.27 2wsqA1 ALA 188 HA 0.04 0.08 0.52 -0.75 4.34 4.22 2wsqA1 ALA 188 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2wsqA1 LEU 189 H 0.01 0.39 -0.20 -0.55 8.37 8.01 2wsqA1 LEU 189 HA 0.04 0.01 0.42 -0.75 4.35 4.06 2wsqA1 LEU 189 HB2 -0.01 0.05 0.17 -0.04 1.64 1.82 2wsqA1 LEU 189 HB3 -0.04 0.18 0.22 -0.04 1.64 1.96 2wsqA1 LEU 189 HG 0.01 -0.00 -0.15 -0.04 1.64 1.46 2wsqA1 LEU 189 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2wsqA1 LEU 189 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 2wsqA1 ILE 190 H -0.02 0.54 -0.18 -0.55 8.25 8.04 2wsqA1 ILE 190 HA 0.03 -0.02 0.49 -0.75 4.18 3.92 2wsqA1 ILE 190 HB -0.04 0.18 0.15 -0.04 1.89 2.14 2wsqA1 ILE 190 HG12 -0.09 -0.08 -0.07 -0.04 1.49 1.21 2wsqA1 ILE 190 HG13 -0.11 0.07 0.00 -0.04 1.21 1.13 2wsqA1 ILE 190 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2wsqA1 ILE 190 HD13 -0.13 -0.03 -0.11 -0.04 0.88 0.57 2wsqA1 ARG 191 H 0.04 0.67 0.03 -0.55 8.46 8.65 2wsqA1 ARG 191 HA 0.04 0.03 0.39 -0.75 4.34 4.05 2wsqA1 ARG 191 HB2 0.03 0.14 0.19 -0.04 1.90 2.22 2wsqA1 ARG 191 HB3 0.03 -0.01 0.10 -0.04 1.80 1.87 2wsqA1 ARG 191 HG2 -0.00 -0.15 -0.07 -0.04 1.67 1.41 2wsqA1 ARG 191 HG3 0.01 0.15 0.13 -0.04 1.67 1.92 2wsqA1 ARG 191 HD2 0.01 -0.11 -0.04 -0.04 3.22 3.04 2wsqA1 ARG 191 HD3 0.00 0.12 -0.04 -0.04 3.22 3.26 2wsqA1 SER 192 H 0.06 0.51 -0.38 -0.55 8.46 8.10 2wsqA1 SER 192 HA 0.00 0.01 0.32 -0.75 4.49 4.07 2wsqA1 SER 192 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 2wsqA1 SER 192 HB3 0.06 0.12 0.16 -0.04 3.93 4.23 2wsqA1 TRP 193 H 0.24 0.48 -0.08 -0.55 7.97 8.07 2wsqA1 TRP 193 HA -0.04 -0.03 0.46 -0.75 4.62 4.25 2wsqA1 TRP 193 HB2 -0.02 0.02 0.16 -0.04 3.23 3.35 2wsqA1 TRP 193 HB3 -0.03 0.15 0.18 -0.04 3.23 3.49 2wsqA1 TRP 193 HD1 -0.01 -0.02 0.01 -0.04 7.22 7.16 2wsqA1 TRP 193 HE1 0.01 -0.02 -0.03 -0.04 10.20 10.12 2wsqA1 TRP 193 HE3 -0.06 0.11 -0.34 -0.04 7.59 7.26 2wsqA1 TRP 193 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 2wsqA1 TRP 193 HZ3 0.05 0.03 -0.15 -0.04 7.13 7.02 2wsqA1 TRP 193 HH2 0.13 0.04 -0.08 -0.04 7.19 7.24 2wsqA1 VAL 194 H 0.28 0.60 -0.18 -0.55 8.24 8.39 2wsqA1 VAL 194 HA -0.19 -0.02 0.39 -0.75 4.13 3.56 2wsqA1 VAL 194 HB -0.03 0.15 0.14 -0.04 2.12 2.34 2wsqA1 VAL 194 HG13 -0.50 0.00 -0.18 -0.04 0.97 0.26 2wsqA1 VAL 194 HG23 0.22 0.04 -0.05 -0.04 0.95 1.13 2wsqA1 SER 195 H -0.09 0.62 -0.06 -0.55 8.46 8.39 2wsqA1 SER 195 HA -0.17 0.14 0.11 -0.75 4.49 3.81 2wsqA1 SER 195 HB2 -0.09 -0.11 -0.04 -0.04 3.95 3.67 2wsqA1 SER 195 HB3 -0.08 0.02 0.10 -0.04 3.93 3.93 2wsqA1 SER 196 H -0.20 0.53 -0.17 -0.55 8.46 8.07 2wsqA1 SER 196 HA -0.17 0.00 0.39 -0.75 4.49 3.96 2wsqA1 SER 196 HB2 -0.31 0.05 0.12 -0.04 3.95 3.77 2wsqA1 SER 196 HB3 -0.20 -0.06 -0.05 -0.04 3.93 3.57 2wsqA1 LYS 197 H -0.65 0.72 0.05 -0.55 8.42 7.99 2wsqA1 LYS 197 HA -0.40 0.09 0.79 -0.75 4.32 4.05 2wsqA1 LYS 197 HB2 -1.79 0.15 0.08 -0.04 1.87 0.27 2wsqA1 LYS 197 HB3 -0.81 -0.03 -0.11 -0.04 1.79 0.81 2wsqA1 LYS 197 HG2 -0.88 -0.04 -0.00 -0.04 1.46 0.50 2wsqA1 LYS 197 HG3 -0.82 -0.06 -0.01 -0.04 1.46 0.53 2wsqA1 LYS 197 HD2 -0.26 0.04 0.11 -0.04 1.69 1.53 2wsqA1 LYS 197 HD3 -0.27 0.02 0.03 -0.04 1.68 1.41 2wsqA1 LYS 197 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.87 2wsqA1 LYS 197 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.83 2wsqA1 ILE 198 H -0.43 0.76 0.05 -0.55 8.25 8.09 2wsqA1 ILE 198 HA -0.25 0.20 1.04 -0.75 4.18 4.41 2wsqA1 ILE 198 HB -0.60 0.03 0.05 -0.04 1.89 1.33 2wsqA1 ILE 198 HG12 -0.56 0.03 0.05 -0.04 1.49 0.96 2wsqA1 ILE 198 HG13 -1.22 -0.04 -0.05 -0.04 1.21 -0.14 2wsqA1 ILE 198 HG23 -0.63 -0.03 -0.06 -0.04 0.93 0.17 2wsqA1 ILE 198 HD13 -0.05 0.01 -0.28 -0.04 0.88 0.52 2wsqA1 GLY 199 H -0.27 0.37 0.18 -0.55 8.43 8.17 2wsqA1 GLY 199 HA2 -0.14 0.09 0.41 -0.51 4.01 3.87 2wsqA1 GLY 199 HA3 -0.14 0.04 0.56 -0.51 4.01 3.95 2wsqA1 ALA 200 H -0.09 0.18 0.20 -0.55 8.40 8.14 2wsqA1 ALA 200 HA -0.08 0.09 0.43 -0.75 4.34 4.02 2wsqA1 ALA 200 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2wsqA1 ASP 201 H -0.06 0.07 0.00 -0.55 8.40 7.87 2wsqA1 ASP 201 HA -0.03 0.14 0.43 -0.75 4.63 4.42 2wsqA1 ASP 201 HB2 -0.03 0.01 -0.03 -0.04 2.71 2.61 2wsqA1 ASP 201 HB3 -0.02 0.09 0.01 -0.04 2.70 2.74 2wsqA1 VAL 202 H -0.09 0.01 -0.36 -0.55 8.24 7.25 2wsqA1 VAL 202 HA -0.03 0.10 0.29 -0.75 4.13 3.73 2wsqA1 VAL 202 HB -0.27 0.08 -0.09 -0.04 2.12 1.80 2wsqA1 VAL 202 HG13 -0.43 0.01 -0.17 -0.04 0.97 0.33 2wsqA1 VAL 202 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 2wsqA1 ALA 203 H -0.13 0.43 -0.17 -0.55 8.40 7.98 2wsqA1 ALA 203 HA -0.08 0.00 0.44 -0.75 4.34 3.95 2wsqA1 ALA 203 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 2wsqA1 GLY 204 H -0.04 0.35 -0.29 -0.55 8.43 7.91 2wsqA1 GLY 204 HA2 -0.01 0.06 0.46 -0.51 4.01 4.01 2wsqA1 GLY 204 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 2wsqA1 GLU 205 H 0.00 0.25 -0.31 -0.55 8.60 8.00 2wsqA1 GLU 205 HA 0.03 0.15 0.81 -0.75 4.29 4.52 2wsqA1 GLU 205 HB2 0.02 0.12 0.08 -0.04 2.09 2.26 2wsqA1 GLU 205 HB3 0.05 -0.01 -0.08 -0.04 1.99 1.90 2wsqA1 GLU 205 HG2 0.04 -0.04 0.00 -0.04 2.34 2.30 2wsqA1 GLU 205 HG3 0.03 0.03 0.09 -0.04 2.34 2.46 2wsqA1 LEU 206 H 0.03 0.22 -0.18 -0.55 8.37 7.89 2wsqA1 LEU 206 HA 0.11 0.05 0.43 -0.75 4.35 4.20 2wsqA1 LEU 206 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 2wsqA1 LEU 206 HB3 0.06 0.07 0.11 -0.04 1.64 1.84 2wsqA1 LEU 206 HG 0.12 -0.01 -0.42 -0.04 1.64 1.28 2wsqA1 LEU 206 HD13 0.28 -0.03 -0.01 -0.04 0.93 1.12 2wsqA1 LEU 206 HD23 0.18 -0.05 -0.09 -0.04 0.89 0.88 2wsqA1 ARG 207 H 0.09 0.19 0.23 -0.55 8.46 8.42 2wsqA1 ARG 207 HA 0.07 0.15 0.66 -0.75 4.34 4.47 2wsqA1 ARG 207 HB2 0.10 -0.07 0.20 -0.04 1.90 2.09 2wsqA1 ARG 207 HB3 0.09 -0.09 -0.04 -0.04 1.80 1.71 2wsqA1 ARG 207 HG2 0.09 0.02 -0.00 -0.04 1.67 1.74 2wsqA1 ARG 207 HG3 0.08 0.09 -0.01 -0.04 1.67 1.78 2wsqA1 ARG 207 HD2 0.08 0.01 -0.03 -0.04 3.22 3.24 2wsqA1 ARG 207 HD3 0.08 0.08 0.04 -0.04 3.22 3.37 2wsqA1 ILE 208 H 0.06 0.32 0.09 -0.55 8.25 8.18 2wsqA1 ILE 208 HA 0.01 0.25 0.91 -0.75 4.18 4.60 2wsqA1 ILE 208 HB 0.02 0.19 0.21 -0.04 1.89 2.27 2wsqA1 ILE 208 HG12 0.02 -0.08 -0.09 -0.04 1.49 1.30 2wsqA1 ILE 208 HG13 0.04 0.16 -0.28 -0.04 1.21 1.09 2wsqA1 ILE 208 HG23 -0.56 -0.06 -0.10 -0.04 0.93 0.17 2wsqA1 ILE 208 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 2wsqA1 LEU 209 H 0.05 0.80 0.27 -0.55 8.37 8.94 2wsqA1 LEU 209 HA 0.13 0.18 0.46 -0.75 4.35 4.37 2wsqA1 LEU 209 HB2 0.07 -0.15 -0.22 -0.04 1.64 1.29 2wsqA1 LEU 209 HB3 0.08 -0.06 -0.45 -0.04 1.64 1.17 2wsqA1 LEU 209 HG 0.07 0.12 -0.30 -0.04 1.64 1.50 2wsqA1 LEU 209 HD13 0.07 0.00 -0.32 -0.04 0.93 0.64 2wsqA1 LEU 209 HD23 0.04 -0.02 -0.48 -0.04 0.89 0.39 2wsqA1 TYR 210 H 0.27 0.67 0.40 -0.55 8.29 9.09 2wsqA1 TYR 210 HA 0.33 0.22 1.08 -0.75 4.56 5.44 2wsqA1 TYR 210 HB2 0.20 0.02 0.06 -0.04 3.06 3.31 2wsqA1 TYR 210 HB3 0.38 0.04 0.16 -0.04 2.98 3.53 2wsqA1 TYR 210 HD2 0.25 0.01 -0.02 -0.04 7.15 7.34 2wsqA1 TYR 210 HE2 -0.11 -0.05 -0.11 -0.04 6.85 6.54 2wsqA1 GLY 211 H -0.65 0.92 0.41 -0.55 8.43 8.55 2wsqA1 GLY 211 HA2 -0.37 0.22 1.04 -0.51 4.01 4.38 2wsqA1 GLY 211 HA3 -0.31 -0.05 0.26 -0.51 4.01 3.40 2wsqA1 GLY 212 H -0.30 0.08 0.10 -0.55 8.43 7.76 2wsqA1 GLY 212 HA2 -0.21 -0.15 0.21 -0.51 4.01 3.35 2wsqA1 GLY 212 HA3 -0.37 0.25 0.75 -0.51 4.01 4.13 2wsqA1 SER 213 H -0.06 -0.08 0.25 -0.55 8.46 8.04 2wsqA1 SER 213 HA 0.01 -0.10 0.36 -0.75 4.49 4.01 2wsqA1 SER 213 HB2 0.06 0.34 -0.15 -0.04 3.95 4.15 2wsqA1 SER 213 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 2wsqA1 VAL 214 H -0.01 -0.07 -0.05 -0.55 8.24 7.56 2wsqA1 VAL 214 HA 0.02 0.17 0.56 -0.75 4.13 4.12 2wsqA1 VAL 214 HB -0.02 -0.09 0.06 -0.04 2.12 2.02 2wsqA1 VAL 214 HG13 -0.36 0.02 -0.23 -0.04 0.97 0.37 2wsqA1 VAL 214 HG23 0.11 0.02 -0.13 -0.04 0.95 0.90 2wsqA1 ASN 215 H -0.06 0.20 0.15 -0.55 8.53 8.27 2wsqA1 ASN 215 HA 0.02 0.18 0.69 -0.75 4.76 4.90 2wsqA1 ASN 215 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 2wsqA1 ASN 215 HB3 0.02 0.06 -0.23 -0.04 2.79 2.60 2wsqA1 ASN 215 HD21 0.02 0.07 -0.01 -0.04 7.03 7.07 2wsqA1 ASN 215 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 2wsqA1 GLY 216 H 0.02 0.15 0.09 -0.55 8.43 8.14 2wsqA1 GLY 216 HA2 -0.02 0.14 0.28 -0.51 4.01 3.89 2wsqA1 GLY 216 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 2wsqA1 LYS 217 H -0.00 -0.00 -0.20 -0.55 8.42 7.66 2wsqA1 LYS 217 HA -0.00 0.22 0.54 -0.75 4.32 4.32 2wsqA1 LYS 217 HB2 0.00 -0.09 0.09 -0.04 1.87 1.83 2wsqA1 LYS 217 HB3 0.00 0.08 -0.05 -0.04 1.79 1.78 2wsqA1 LYS 217 HG2 0.01 0.09 -0.00 -0.04 1.46 1.51 2wsqA1 LYS 217 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.32 2wsqA1 LYS 217 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2wsqA1 LYS 217 HD3 0.01 0.05 -0.01 -0.04 1.68 1.70 2wsqA1 LYS 217 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2wsqA1 LYS 217 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2wsqA1 ASN 218 H -0.02 0.01 -0.02 -0.55 8.53 7.96 2wsqA1 ASN 218 HA -0.01 0.13 0.46 -0.75 4.76 4.60 2wsqA1 ASN 218 HB2 -0.00 0.07 0.08 -0.04 2.88 2.99 2wsqA1 ASN 218 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 2wsqA1 ASN 218 HD21 0.02 0.13 0.14 -0.04 7.03 7.28 2wsqA1 ASN 218 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 2wsqA1 ALA 219 H -0.10 0.28 -0.36 -0.55 8.40 7.67 2wsqA1 ALA 219 HA -0.39 -0.01 0.30 -0.75 4.34 3.49 2wsqA1 ALA 219 HB3 -0.24 0.07 -0.03 -0.04 1.41 1.17 2wsqA1 ARG 220 H -0.01 0.23 -0.13 -0.55 8.46 7.99 2wsqA1 ARG 220 HA 0.09 0.16 0.43 -0.75 4.34 4.27 2wsqA1 ARG 220 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 2wsqA1 ARG 220 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 2wsqA1 ARG 220 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 2wsqA1 ARG 220 HG3 0.05 0.03 -0.15 -0.04 1.67 1.56 2wsqA1 ARG 220 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2wsqA1 ARG 220 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2wsqA1 THR 221 H 0.04 0.16 -0.18 -0.55 8.28 7.74 2wsqA1 THR 221 HA 0.05 0.10 0.38 -0.75 4.39 4.16 2wsqA1 THR 221 HB 0.02 0.06 0.09 -0.04 4.32 4.44 2wsqA1 THR 221 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 2wsqA1 LEU 222 H 0.11 0.38 -0.28 -0.55 8.37 8.02 2wsqA1 LEU 222 HA 0.04 -0.06 0.49 -0.75 4.35 4.05 2wsqA1 LEU 222 HB2 0.30 0.18 0.18 -0.04 1.64 2.26 2wsqA1 LEU 222 HB3 0.35 -0.05 0.01 -0.04 1.64 1.90 2wsqA1 LEU 222 HG 0.01 0.22 0.05 -0.04 1.64 1.88 2wsqA1 LEU 222 HD13 0.02 -0.05 -0.14 -0.04 0.93 0.72 2wsqA1 LEU 222 HD23 -0.15 0.00 -0.10 -0.04 0.89 0.60 2wsqA1 TYR 223 H 0.43 0.48 0.01 -0.55 8.29 8.66 2wsqA1 TYR 223 HA 0.01 0.00 0.29 -0.75 4.56 4.11 2wsqA1 TYR 223 HB2 0.32 -0.09 0.04 -0.04 3.06 3.29 2wsqA1 TYR 223 HB3 0.11 0.13 0.14 -0.04 2.98 3.31 2wsqA1 TYR 223 HD2 -0.19 -0.13 -0.10 -0.04 7.15 6.70 2wsqA1 TYR 223 HE2 -0.07 -0.07 -0.25 -0.04 6.85 6.41 2wsqA1 GLN 224 H 0.11 0.15 -0.44 -0.55 8.47 7.74 2wsqA1 GLN 224 HA -0.02 0.06 0.32 -0.75 4.36 3.97 2wsqA1 GLN 224 HB2 0.02 0.08 0.05 -0.04 2.15 2.26 2wsqA1 GLN 224 HB3 0.01 -0.08 0.07 -0.04 2.02 1.97 2wsqA1 GLN 224 HG2 0.07 0.00 0.03 -0.04 2.40 2.47 2wsqA1 GLN 224 HG3 0.09 0.29 0.09 -0.04 2.39 2.81 2wsqA1 GLN 224 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2wsqA1 GLN 224 HE22 0.04 0.05 -0.00 -0.04 7.69 7.73 2wsqA1 GLN 225 H -0.05 0.37 -0.39 -0.55 8.47 7.84 2wsqA1 GLN 225 HA -0.06 -0.05 0.62 -0.75 4.36 4.12 2wsqA1 GLN 225 HB2 -0.11 0.21 0.16 -0.04 2.15 2.37 2wsqA1 GLN 225 HB3 -0.09 -0.21 0.09 -0.04 2.02 1.77 2wsqA1 GLN 225 HG2 -0.04 0.16 0.19 -0.04 2.40 2.66 2wsqA1 GLN 225 HG3 -0.07 0.04 0.19 -0.04 2.39 2.51 2wsqA1 GLN 225 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 2wsqA1 GLN 225 HE22 -0.02 0.10 -0.00 -0.04 7.69 7.73 2wsqA1 ARG 226 H -0.06 0.01 0.19 -0.55 8.46 8.05 2wsqA1 ARG 226 HA -0.08 0.18 0.36 -0.75 4.34 4.05 2wsqA1 ARG 226 HB2 -0.03 -0.01 0.17 -0.04 1.90 1.98 2wsqA1 ARG 226 HB3 -0.03 -0.12 0.14 -0.04 1.80 1.75 2wsqA1 ARG 226 HG2 -0.02 0.07 -0.18 -0.04 1.67 1.49 2wsqA1 ARG 226 HG3 -0.03 0.04 0.05 -0.04 1.67 1.69 2wsqA1 ARG 226 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2wsqA1 ARG 226 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 2wsqA1 ASP 227 H -0.05 -0.07 -0.19 -0.55 8.40 7.55 2wsqA1 ASP 227 HA -0.00 0.37 0.87 -0.75 4.63 5.12 2wsqA1 ASP 227 HB2 0.06 -0.12 -0.04 -0.04 2.71 2.57 2wsqA1 ASP 227 HB3 0.09 0.05 0.02 -0.04 2.70 2.82 2wsqA1 VAL 228 H -0.14 0.46 -0.35 -0.55 8.24 7.67 2wsqA1 VAL 228 HA 0.14 0.16 0.89 -0.75 4.13 4.57 2wsqA1 VAL 228 HB -0.21 0.28 0.13 -0.04 2.12 2.28 2wsqA1 VAL 228 HG13 -0.05 -0.08 -0.07 -0.04 0.97 0.72 2wsqA1 VAL 228 HG23 -0.42 -0.07 -0.11 -0.04 0.95 0.31 2wsqA1 ASN 229 H 0.09 0.56 0.24 -0.55 8.53 8.87 2wsqA1 ASN 229 HA 0.02 0.32 0.92 -0.75 4.76 5.27 2wsqA1 ASN 229 HB2 0.07 -0.20 0.03 -0.04 2.88 2.73 2wsqA1 ASN 229 HB3 0.07 0.16 0.12 -0.04 2.79 3.10 2wsqA1 ASN 229 HD21 -0.01 0.03 -0.12 -0.04 7.03 6.88 2wsqA1 ASN 229 HD22 -0.02 0.10 -0.10 -0.04 7.74 7.68 2wsqA1 GLY 230 H -0.16 0.12 0.02 -0.55 8.43 7.87 2wsqA1 GLY 230 HA2 -0.52 0.03 0.28 -0.51 4.01 3.29 2wsqA1 GLY 230 HA3 -0.13 0.38 1.04 -0.51 4.01 4.79 2wsqA1 PHE 231 H -0.00 0.57 0.36 -0.55 8.34 8.72 2wsqA1 PHE 231 HA 0.11 0.17 1.24 -0.75 4.62 5.38 2wsqA1 PHE 231 HB2 0.05 -0.04 -0.12 -0.04 3.15 2.99 2wsqA1 PHE 231 HB3 0.07 0.00 0.02 -0.04 3.06 3.11 2wsqA1 PHE 231 HD2 0.14 0.04 -0.06 -0.04 7.28 7.36 2wsqA1 PHE 231 HE2 0.09 0.04 -0.14 -0.04 7.38 7.33 2wsqA1 PHE 231 HZ 0.19 0.08 -0.01 -0.04 7.32 7.54 2wsqA1 LEU 232 H 0.12 0.58 0.23 -0.55 8.37 8.75 2wsqA1 LEU 232 HA 0.06 0.19 0.71 -0.75 4.35 4.56 2wsqA1 LEU 232 HB2 0.01 0.06 -0.18 -0.04 1.64 1.49 2wsqA1 LEU 232 HB3 -0.06 -0.09 0.00 -0.04 1.64 1.46 2wsqA1 LEU 232 HG -0.03 -0.11 -0.29 -0.04 1.64 1.17 2wsqA1 LEU 232 HD13 0.00 0.03 -0.16 -0.04 0.93 0.76 2wsqA1 LEU 232 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 2wsqA1 VAL 233 H 0.07 0.77 0.31 -0.55 8.24 8.84 2wsqA1 VAL 233 HA 0.04 -0.00 1.12 -0.75 4.13 4.54 2wsqA1 VAL 233 HB 0.18 0.06 -0.26 -0.04 2.12 2.06 2wsqA1 VAL 233 HG13 0.35 0.11 -0.06 -0.04 0.97 1.33 2wsqA1 VAL 233 HG23 0.14 -0.05 -0.16 -0.04 0.95 0.84 2wsqA1 GLY 234 H 0.03 -0.03 0.15 -0.55 8.43 8.03 2wsqA1 GLY 234 HA2 0.09 0.47 1.00 -0.51 4.01 5.06 2wsqA1 GLY 234 HA3 0.05 -0.04 0.42 -0.51 4.01 3.93 2wsqA1 GLY 235 H 0.05 0.06 0.18 -0.55 8.43 8.18 2wsqA1 GLY 235 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 2wsqA1 GLY 235 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 2wsqA1 ALA 236 H 0.07 0.09 -0.03 -0.55 8.40 7.98 2wsqA1 ALA 236 HA 0.08 0.05 0.34 -0.75 4.34 4.06 2wsqA1 ALA 236 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 2wsqA1 SER 237 H 0.14 0.26 -0.95 -0.55 8.46 7.36 2wsqA1 SER 237 HA 0.15 0.03 0.18 -0.75 4.49 4.10 2wsqA1 SER 237 HB2 0.08 -0.10 -0.14 -0.04 3.95 3.75 2wsqA1 SER 237 HB3 0.19 0.79 0.06 -0.04 3.93 4.92 2wsqA1 LEU 238 H 0.09 0.46 -0.25 -0.55 8.37 8.13 2wsqA1 LEU 238 HA -0.23 0.13 0.67 -0.75 4.35 4.17 2wsqA1 LEU 238 HB2 -0.04 0.15 0.11 -0.04 1.64 1.82 2wsqA1 LEU 238 HB3 -0.18 -0.05 0.15 -0.04 1.64 1.52 2wsqA1 LEU 238 HG -0.11 -0.12 0.06 -0.04 1.64 1.42 2wsqA1 LEU 238 HD13 -0.84 -0.03 0.02 -0.04 0.93 0.05 2wsqA1 LEU 238 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.92 2wsqA1 LYS 239 H 0.11 0.34 -0.27 -0.55 8.42 8.05 2wsqA1 LYS 239 HA -0.00 0.21 0.80 -0.75 4.32 4.57 2wsqA1 LYS 239 HB2 0.08 -0.01 0.10 -0.04 1.87 2.00 2wsqA1 LYS 239 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 2wsqA1 LYS 239 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.44 2wsqA1 LYS 239 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.24 2wsqA1 LYS 239 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.61 2wsqA1 LYS 239 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2wsqA1 LYS 239 HE2 0.03 0.00 -0.24 -0.04 2.99 2.75 2wsqA1 LYS 239 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 2wsqA1 PRO 240 HA 0.22 0.18 0.52 -0.51 4.44 4.86 2wsqA1 PRO 240 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 2wsqA1 PRO 240 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2wsqA1 PRO 240 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 2wsqA1 PRO 240 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 2wsqA1 PRO 240 HD2 0.02 0.05 0.23 -0.04 3.68 3.95 2wsqA1 PRO 240 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 2wsqA1 GLU 241 H 0.11 0.10 -0.33 -0.55 8.60 7.93 2wsqA1 GLU 241 HA 0.08 0.09 0.47 -0.75 4.29 4.18 2wsqA1 GLU 241 HB2 0.05 -0.07 0.17 -0.04 2.09 2.20 2wsqA1 GLU 241 HB3 0.06 0.06 0.10 -0.04 1.99 2.17 2wsqA1 GLU 241 HG2 0.10 0.11 0.01 -0.04 2.34 2.53 2wsqA1 GLU 241 HG3 0.10 -0.00 -0.19 -0.04 2.34 2.21 2wsqA1 PHE 242 H 0.35 0.46 -0.59 -0.55 8.34 8.01 2wsqA1 PHE 242 HA 0.08 -0.05 0.23 -0.75 4.62 4.12 2wsqA1 PHE 242 HB2 0.27 0.16 0.06 -0.04 3.15 3.59 2wsqA1 PHE 242 HB3 0.36 0.04 -0.02 -0.04 3.06 3.40 2wsqA1 PHE 242 HD2 -0.23 -0.04 -0.18 -0.04 7.28 6.79 2wsqA1 PHE 242 HE2 -0.20 0.03 -0.24 -0.04 7.38 6.93 2wsqA1 PHE 242 HZ -0.22 0.10 -0.35 -0.04 7.32 6.80 2wsqA1 VAL 243 H 0.25 0.46 -0.17 -0.55 8.24 8.23 2wsqA1 VAL 243 HA -0.03 0.09 0.30 -0.75 4.13 3.73 2wsqA1 VAL 243 HB 0.10 -0.03 0.07 -0.04 2.12 2.22 2wsqA1 VAL 243 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 2wsqA1 VAL 243 HG23 0.30 0.05 0.07 -0.04 0.95 1.32 2wsqA1 ASP 244 H 0.04 0.13 -0.26 -0.55 8.40 7.76 2wsqA1 ASP 244 HA -0.01 0.07 0.39 -0.75 4.63 4.32 2wsqA1 ASP 244 HB2 0.00 0.13 0.13 -0.04 2.71 2.94 2wsqA1 ASP 244 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 2wsqA1 ILE 245 H -0.09 0.28 -0.36 -0.55 8.25 7.53 2wsqA1 ILE 245 HA -0.11 -0.01 0.35 -0.75 4.18 3.65 2wsqA1 ILE 245 HB -0.33 0.21 0.03 -0.04 1.89 1.76 2wsqA1 ILE 245 HG12 -0.11 -0.00 -0.41 -0.04 1.49 0.92 2wsqA1 ILE 245 HG13 -0.02 0.15 -0.16 -0.04 1.21 1.14 2wsqA1 ILE 245 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.51 2wsqA1 ILE 245 HD13 0.06 -0.06 -0.34 -0.04 0.88 0.51 2wsqA1 ILE 246 H -0.32 0.45 -0.19 -0.55 8.25 7.64 2wsqA1 ILE 246 HA -0.20 0.04 0.31 -0.75 4.18 3.57 2wsqA1 ILE 246 HB -0.19 0.13 0.12 -0.04 1.89 1.90 2wsqA1 ILE 246 HG12 -0.53 -0.02 -0.08 -0.04 1.49 0.82 2wsqA1 ILE 246 HG13 -1.02 0.04 -0.09 -0.04 1.21 0.10 2wsqA1 ILE 246 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.54 2wsqA1 ILE 246 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.50 2wsqA1 LYS 247 H -0.07 0.47 -0.15 -0.55 8.42 8.12 2wsqA1 LYS 247 HA 0.01 0.07 0.37 -0.75 4.32 4.01 2wsqA1 LYS 247 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 2wsqA1 LYS 247 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 2wsqA1 LYS 247 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 2wsqA1 LYS 247 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2wsqA1 LYS 247 HD2 0.01 -0.13 -0.13 -0.04 1.69 1.40 2wsqA1 LYS 247 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 2wsqA1 LYS 247 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2wsqA1 LYS 247 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.92 2wsqA1 ALA 248 H -0.06 0.28 -0.59 -0.55 8.40 7.47 2wsqA1 ALA 248 HA -0.05 -0.00 0.44 -0.75 4.34 3.97 2wsqA1 ALA 248 HB3 0.02 0.04 -0.02 -0.04 1.41 1.42 2wsqA1 THR 249 H -0.18 0.42 -0.73 -0.55 8.28 7.24 2wsqA1 THR 249 HA -1.58 0.09 0.56 -0.75 4.39 2.71 2wsqA1 THR 249 HB -0.57 0.02 0.05 -0.04 4.32 3.78 2wsqA1 THR 249 HG23 -0.19 0.01 -0.10 -0.04 1.22 0.90 2wsqA1 GLN 250 H -0.31 0.23 -0.54 -0.55 8.47 7.32 2wsqA1 GLN 250 HA -0.06 0.17 0.24 -0.75 4.36 3.96 2wsqA1 GLN 250 HB2 -0.23 -0.07 0.04 -0.04 2.15 1.85 2wsqA1 GLN 250 HB3 -0.79 0.13 -0.07 -0.04 2.02 1.25 2wsqA1 GLN 250 HG2 -0.50 0.13 -0.32 -0.04 2.40 1.67 2wsqA1 GLN 250 HG3 -0.22 -0.05 -0.02 -0.04 2.39 2.05 2wsqA1 GLN 250 HE21 -0.09 -0.14 0.02 -0.04 6.97 6.72 2wsqA1 GLN 250 HE22 -0.21 0.22 0.11 -0.04 7.69 7.77