============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 24 1.000 16.903 18.740 -17.718 -99.200 -91.000 TRP 38 1.040 6.052 10.797 -10.551 -99.200 -91.000 TRP6 38 1.020 8.399 10.705 -10.836 -99.200 -91.000 PHE 68 1.000 25.690 9.217 -5.389 -99.200 -91.000 PHE 71 1.000 28.402 21.944 -0.273 -99.200 -91.000 HIS 87 0.900 29.617 27.526 -22.103 -99.200 -91.000 TYR 92 0.840 33.871 25.422 -13.535 -99.200 -91.000 PHE 94 1.000 30.201 24.673 -8.183 -99.200 -91.000 HIS 104 0.900 30.308 24.866 -3.604 -99.200 -91.000 TYR 105 0.840 39.742 27.051 -7.638 -99.200 -91.000 PHE 106 1.000 35.870 21.348 -11.687 -99.200 -91.000 TYR 129 0.840 4.334 38.701 1.915 -99.200 -91.000 TYR 137 0.840 10.302 32.210 -8.557 -99.200 -91.000 HIS 146 0.900 8.203 43.804 -18.280 -99.200 -91.000 HIS 158 0.900 22.291 57.571 -10.180 -99.200 -91.000 PHE 169 1.000 16.812 48.287 -2.087 -99.200 -91.000 HIS 171 0.900 19.835 58.553 -6.805 -99.200 -91.000 HIS 174 0.900 19.799 61.390 -2.657 -99.200 -91.000 HIS 175 0.900 15.444 59.923 -7.148 -99.200 -91.000 PHE 180 1.000 10.573 55.449 -3.924 -99.200 -91.000 PHE 208 1.000 40.032 30.009 -3.439 -99.200 -91.000 TYR 215 0.840 27.305 34.155 -11.768 -99.200 -91.000 PHE 220 1.000 21.132 32.855 -11.766 -99.200 -91.000 HIS 221 0.900 14.651 27.124 -12.729 -99.200 -91.000 TYR 233 0.840 27.758 45.129 -10.031 -99.200 -91.000 TYR 242 0.840 31.985 30.889 -19.359 -99.200 -91.000 TYR 243 0.840 21.222 30.780 -16.650 -99.200 -91.000 PHE 249 1.000 16.006 20.793 -13.375 -99.200 -91.000 TYR 257 0.840 29.188 10.942 -14.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ewsA1 MET 1 HA -0.01 -0.04 0.39 -0.75 4.52 4.10 2ewsA1 MET 1 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 2ewsA1 MET 1 HB3 -0.00 -0.07 0.06 -0.04 2.03 1.98 2ewsA1 MET 1 HG2 -0.03 0.11 0.06 -0.04 2.63 2.72 2ewsA1 MET 1 HG3 -0.02 -0.06 -0.24 -0.04 2.56 2.20 2ewsA1 MET 1 HE3 -0.09 0.00 -0.16 -0.04 2.10 1.80 2ewsA1 LYS 2 H -0.00 0.62 0.42 -0.55 8.42 8.91 2ewsA1 LYS 2 HA 0.01 0.11 1.04 -0.75 4.32 4.72 2ewsA1 LYS 2 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.89 2ewsA1 LYS 2 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 2ewsA1 LYS 2 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 2ewsA1 LYS 2 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.28 2ewsA1 LYS 2 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 2ewsA1 LYS 2 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.65 2ewsA1 LYS 2 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2ewsA1 LYS 2 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2ewsA1 VAL 3 H 0.04 0.72 0.40 -0.55 8.24 8.85 2ewsA1 VAL 3 HA 0.08 0.32 1.26 -0.75 4.13 5.03 2ewsA1 VAL 3 HB 0.09 -0.02 0.12 -0.04 2.12 2.27 2ewsA1 VAL 3 HG13 0.23 -0.02 -0.21 -0.04 0.97 0.93 2ewsA1 VAL 3 HG23 0.08 0.01 -0.26 -0.04 0.95 0.75 2ewsA1 GLY 4 H 0.07 0.66 0.37 -0.55 8.43 8.99 2ewsA1 GLY 4 HA2 0.08 0.29 1.09 -0.51 4.01 4.96 2ewsA1 GLY 4 HA3 0.06 0.10 0.41 -0.51 4.01 4.07 2ewsA1 ILE 5 H 0.10 0.76 0.42 -0.55 8.25 8.98 2ewsA1 ILE 5 HA 0.10 0.30 1.25 -0.75 4.18 5.08 2ewsA1 ILE 5 HB 0.09 -0.00 0.06 -0.04 1.89 1.99 2ewsA1 ILE 5 HG12 0.13 0.01 -0.18 -0.04 1.49 1.41 2ewsA1 ILE 5 HG13 0.13 0.01 -0.47 -0.04 1.21 0.84 2ewsA1 ILE 5 HG23 0.07 -0.03 -0.30 -0.04 0.93 0.63 2ewsA1 ILE 5 HD13 0.18 0.01 -0.17 -0.04 0.88 0.85 2ewsA1 ASP 6 H 0.06 0.79 0.30 -0.55 8.40 9.01 2ewsA1 ASP 6 HA 0.04 0.18 0.75 -0.75 4.63 4.85 2ewsA1 ASP 6 HB2 0.03 -0.08 -0.11 -0.04 2.71 2.51 2ewsA1 ASP 6 HB3 -0.00 -0.01 0.28 -0.04 2.70 2.93 2ewsA1 ALA 7 H 0.03 0.77 0.23 -0.55 8.40 8.88 2ewsA1 ALA 7 HA 0.00 0.14 0.92 -0.75 4.34 4.65 2ewsA1 ALA 7 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 2ewsA1 GLY 8 H -0.02 0.53 0.25 -0.55 8.43 8.64 2ewsA1 GLY 8 HA2 -0.00 -0.07 0.62 -0.51 4.01 4.05 2ewsA1 GLY 8 HA3 -0.02 -0.04 0.44 -0.51 4.01 3.89 2ewsA1 GLY 9 H -0.00 0.06 0.21 -0.55 8.43 8.15 2ewsA1 GLY 9 HA2 -0.01 0.20 0.40 -0.51 4.01 4.09 2ewsA1 GLY 9 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 2ewsA1 THR 10 H -0.03 -0.15 -0.17 -0.55 8.28 7.39 2ewsA1 THR 10 HA -0.04 0.32 1.07 -0.75 4.39 4.98 2ewsA1 THR 10 HB -0.07 -0.11 0.09 -0.04 4.32 4.19 2ewsA1 THR 10 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 2ewsA1 LEU 11 H -0.06 -0.05 0.13 -0.55 8.37 7.84 2ewsA1 LEU 11 HA -0.06 0.23 1.13 -0.75 4.35 4.90 2ewsA1 LEU 11 HB2 -0.12 -0.12 0.04 -0.04 1.64 1.41 2ewsA1 LEU 11 HB3 -0.09 0.14 -0.02 -0.04 1.64 1.63 2ewsA1 LEU 11 HG -0.14 -0.12 -0.13 -0.04 1.64 1.21 2ewsA1 LEU 11 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.67 2ewsA1 LEU 11 HD23 -0.11 0.06 -0.16 -0.04 0.89 0.64 2ewsA1 ILE 12 H -0.04 1.01 0.31 -0.55 8.25 8.98 2ewsA1 ILE 12 HA -0.02 0.16 1.07 -0.75 4.18 4.63 2ewsA1 ILE 12 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 2ewsA1 ILE 12 HG12 -0.00 -0.03 -0.14 -0.04 1.49 1.28 2ewsA1 ILE 12 HG13 -0.02 -0.14 -0.47 -0.04 1.21 0.55 2ewsA1 ILE 12 HG23 0.02 0.01 -0.25 -0.04 0.93 0.66 2ewsA1 ILE 12 HD13 0.01 0.05 -0.18 -0.04 0.88 0.71 2ewsA1 LYS 13 H -0.03 0.58 0.34 -0.55 8.42 8.75 2ewsA1 LYS 13 HA 0.01 0.21 0.99 -0.75 4.32 4.78 2ewsA1 LYS 13 HB2 -0.11 -0.08 0.25 -0.04 1.87 1.90 2ewsA1 LYS 13 HB3 -0.18 0.03 -0.00 -0.04 1.79 1.59 2ewsA1 LYS 13 HG2 -0.67 0.08 -0.15 -0.04 1.46 0.68 2ewsA1 LYS 13 HG3 -0.66 0.05 -0.07 -0.04 1.46 0.73 2ewsA1 LYS 13 HD2 -0.24 -0.07 -0.12 -0.04 1.69 1.22 2ewsA1 LYS 13 HD3 -0.15 -0.11 -0.45 -0.04 1.68 0.93 2ewsA1 LYS 13 HE2 -0.11 0.06 0.12 -0.04 2.99 3.03 2ewsA1 LYS 13 HE3 -0.18 0.06 0.08 -0.04 2.99 2.91 2ewsA1 ILE 14 H 0.30 0.83 0.44 -0.55 8.25 9.26 2ewsA1 ILE 14 HA 0.13 0.25 1.17 -0.75 4.18 4.98 2ewsA1 ILE 14 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 2ewsA1 ILE 14 HG12 0.04 0.03 -0.25 -0.04 1.49 1.26 2ewsA1 ILE 14 HG13 0.02 -0.13 -0.49 -0.04 1.21 0.57 2ewsA1 ILE 14 HG23 0.04 0.02 -0.23 -0.04 0.93 0.73 2ewsA1 ILE 14 HD13 -0.24 -0.00 -0.19 -0.04 0.88 0.41 2ewsA1 VAL 15 H 0.11 0.80 0.36 -0.55 8.24 8.95 2ewsA1 VAL 15 HA -0.12 0.34 1.18 -0.75 4.13 4.78 2ewsA1 VAL 15 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2ewsA1 VAL 15 HG13 -0.26 0.01 -0.21 -0.04 0.97 0.47 2ewsA1 VAL 15 HG23 0.19 -0.04 -0.18 -0.04 0.95 0.88 2ewsA1 GLN 16 H -0.11 0.62 0.32 -0.55 8.47 8.76 2ewsA1 GLN 16 HA 0.06 0.26 0.97 -0.75 4.36 4.90 2ewsA1 GLN 16 HB2 0.00 -0.10 0.17 -0.04 2.15 2.19 2ewsA1 GLN 16 HB3 0.07 0.08 0.00 -0.04 2.02 2.13 2ewsA1 GLN 16 HG2 0.35 0.06 -0.08 -0.04 2.40 2.69 2ewsA1 GLN 16 HG3 0.14 -0.08 -0.16 -0.04 2.39 2.24 2ewsA1 GLN 16 HE21 0.13 0.01 -0.08 -0.04 6.97 6.99 2ewsA1 GLN 16 HE22 0.03 -0.04 -0.11 -0.04 7.69 7.53 2ewsA1 GLU 17 H -0.00 0.74 0.42 -0.55 8.60 9.20 2ewsA1 GLU 17 HA -0.07 0.26 1.03 -0.75 4.29 4.77 2ewsA1 GLU 17 HB2 -0.05 -0.01 -0.14 -0.04 2.09 1.85 2ewsA1 GLU 17 HB3 -0.02 -0.02 0.09 -0.04 1.99 1.99 2ewsA1 GLU 17 HG2 -0.03 -0.08 -0.14 -0.04 2.34 2.05 2ewsA1 GLU 17 HG3 -0.06 -0.02 -0.13 -0.04 2.34 2.10 2ewsA1 GLN 18 H -0.03 0.51 0.22 -0.55 8.47 8.62 2ewsA1 GLN 18 HA -0.01 0.03 0.58 -0.75 4.36 4.20 2ewsA1 GLN 18 HB2 -0.01 0.13 -0.02 -0.04 2.15 2.22 2ewsA1 GLN 18 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 2ewsA1 GLN 18 HG2 -0.01 -0.01 -0.22 -0.04 2.40 2.12 2ewsA1 GLN 18 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 2ewsA1 GLN 18 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2ewsA1 GLN 18 HE22 -0.01 0.02 0.05 -0.04 7.69 7.71 2ewsA1 ASP 19 H -0.01 0.18 0.14 -0.55 8.40 8.16 2ewsA1 ASP 19 HA -0.01 0.03 0.32 -0.75 4.63 4.22 2ewsA1 ASP 19 HB2 -0.01 0.18 -0.08 -0.04 2.71 2.76 2ewsA1 ASP 19 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 2ewsA1 ASN 20 H -0.02 -0.02 -0.31 -0.55 8.53 7.63 2ewsA1 ASN 20 HA -0.02 -0.04 0.21 -0.75 4.76 4.16 2ewsA1 ASN 20 HB2 -0.01 0.21 -0.05 -0.04 2.88 2.99 2ewsA1 ASN 20 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.91 2ewsA1 ASN 20 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.92 2ewsA1 ASN 20 HD22 -0.01 0.06 -0.15 -0.04 7.74 7.60 2ewsA1 GLN 21 H -0.03 0.01 -0.19 -0.55 8.47 7.71 2ewsA1 GLN 21 HA -0.04 0.07 0.57 -0.75 4.36 4.20 2ewsA1 GLN 21 HB2 -0.03 0.22 0.04 -0.04 2.15 2.34 2ewsA1 GLN 21 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.84 2ewsA1 GLN 21 HG2 -0.02 -0.04 0.10 -0.04 2.40 2.40 2ewsA1 GLN 21 HG3 -0.02 0.25 -0.37 -0.04 2.39 2.22 2ewsA1 GLN 21 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.83 2ewsA1 GLN 21 HE22 -0.01 0.13 -0.01 -0.04 7.69 7.76 2ewsA1 ARG 22 H -0.11 0.17 0.12 -0.55 8.46 8.10 2ewsA1 ARG 22 HA -0.16 0.45 1.37 -0.75 4.34 5.24 2ewsA1 ARG 22 HB2 -0.34 0.06 -0.02 -0.04 1.90 1.56 2ewsA1 ARG 22 HB3 -0.16 -0.07 -0.04 -0.04 1.80 1.48 2ewsA1 ARG 22 HG2 -0.17 -0.00 0.02 -0.04 1.67 1.47 2ewsA1 ARG 22 HG3 -0.68 -0.02 -0.14 -0.04 1.67 0.78 2ewsA1 ARG 22 HD2 -0.23 -0.03 -0.11 -0.04 3.22 2.81 2ewsA1 ARG 22 HD3 -0.51 -0.01 -0.14 -0.04 3.22 2.52 2ewsA1 THR 23 H -0.22 0.72 0.39 -0.55 8.28 8.62 2ewsA1 THR 23 HA -0.20 0.13 0.94 -0.75 4.39 4.51 2ewsA1 THR 23 HB -0.07 -0.06 0.12 -0.04 4.32 4.27 2ewsA1 THR 23 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.08 2ewsA1 PHE 24 H -0.05 0.17 0.20 -0.55 8.34 8.10 2ewsA1 PHE 24 HA -0.31 0.29 1.03 -0.75 4.62 4.87 2ewsA1 PHE 24 HB2 -0.41 -0.02 0.11 -0.04 3.15 2.79 2ewsA1 PHE 24 HB3 -1.41 -0.08 0.04 -0.04 3.06 1.57 2ewsA1 PHE 24 HD2 -0.75 -0.01 -0.00 -0.04 7.28 6.48 2ewsA1 PHE 24 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.17 2ewsA1 PHE 24 HZ -0.11 0.05 -0.09 -0.04 7.32 7.13 2ewsA1 LYS 25 H 0.20 0.58 0.40 -0.55 8.42 9.04 2ewsA1 LYS 25 HA 0.06 0.12 0.77 -0.75 4.32 4.52 2ewsA1 LYS 25 HB2 -0.09 0.01 -0.02 -0.04 1.87 1.73 2ewsA1 LYS 25 HB3 -0.13 -0.01 -0.07 -0.04 1.79 1.55 2ewsA1 LYS 25 HG2 -0.07 0.03 0.05 -0.04 1.46 1.42 2ewsA1 LYS 25 HG3 -0.07 0.01 -0.46 -0.04 1.46 0.91 2ewsA1 LYS 25 HD2 -0.35 -0.00 -0.14 -0.04 1.69 1.15 2ewsA1 LYS 25 HD3 -0.35 -0.02 -0.08 -0.04 1.68 1.19 2ewsA1 LYS 25 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 2ewsA1 LYS 25 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.82 2ewsA1 THR 26 H 0.08 0.27 0.19 -0.55 8.28 8.26 2ewsA1 THR 26 HA 0.08 0.29 1.16 -0.75 4.39 5.16 2ewsA1 THR 26 HB 0.11 0.01 0.08 -0.04 4.32 4.47 2ewsA1 THR 26 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 2ewsA1 GLU 27 H -0.02 0.67 0.37 -0.55 8.60 9.08 2ewsA1 GLU 27 HA -0.03 0.16 0.83 -0.75 4.29 4.50 2ewsA1 GLU 27 HB2 -0.05 0.02 -0.03 -0.04 2.09 1.99 2ewsA1 GLU 27 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.93 2ewsA1 GLU 27 HG2 -0.11 0.04 -0.30 -0.04 2.34 1.92 2ewsA1 GLU 27 HG3 -0.13 0.04 -0.12 -0.04 2.34 2.08 2ewsA1 LEU 28 H -0.02 0.18 0.16 -0.55 8.37 8.13 2ewsA1 LEU 28 HA -0.04 0.14 0.72 -0.75 4.35 4.42 2ewsA1 LEU 28 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 2ewsA1 LEU 28 HB3 -0.03 0.03 0.17 -0.04 1.64 1.77 2ewsA1 LEU 28 HG -0.02 0.02 0.10 -0.04 1.64 1.70 2ewsA1 LEU 28 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 2ewsA1 LEU 28 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 2ewsA1 THR 29 H -0.03 0.75 0.25 -0.55 8.28 8.71 2ewsA1 THR 29 HA -0.01 0.07 0.26 -0.75 4.39 3.96 2ewsA1 THR 29 HB -0.02 0.09 -0.11 -0.04 4.32 4.24 2ewsA1 THR 29 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.07 2ewsA1 LYS 30 H -0.02 0.07 -0.22 -0.55 8.42 7.70 2ewsA1 LYS 30 HA -0.01 0.15 0.46 -0.75 4.32 4.16 2ewsA1 LYS 30 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 2ewsA1 LYS 30 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 2ewsA1 LYS 30 HG2 -0.02 -0.13 0.04 -0.04 1.46 1.32 2ewsA1 LYS 30 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.33 2ewsA1 LYS 30 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 2ewsA1 LYS 30 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2ewsA1 LYS 30 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2ewsA1 LYS 30 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.98 2ewsA1 ASN 31 H -0.01 0.31 -0.58 -0.55 8.53 7.71 2ewsA1 ASN 31 HA 0.01 0.22 0.81 -0.75 4.76 5.04 2ewsA1 ASN 31 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2ewsA1 ASN 31 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 2ewsA1 ASN 31 HD21 -0.00 0.05 -0.00 -0.04 7.03 7.03 2ewsA1 ASN 31 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.66 2ewsA1 ILE 32 H 0.01 0.45 -0.48 -0.55 8.25 7.68 2ewsA1 ILE 32 HA 0.02 0.02 0.31 -0.75 4.18 3.78 2ewsA1 ILE 32 HB 0.01 0.14 0.11 -0.04 1.89 2.11 2ewsA1 ILE 32 HG12 0.03 0.05 -0.24 -0.04 1.49 1.28 2ewsA1 ILE 32 HG13 0.03 -0.06 -0.01 -0.04 1.21 1.12 2ewsA1 ILE 32 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 2ewsA1 ILE 32 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2ewsA1 ASP 33 H 0.02 0.18 -0.26 -0.55 8.40 7.79 2ewsA1 ASP 33 HA 0.04 0.13 0.37 -0.75 4.63 4.41 2ewsA1 ASP 33 HB2 0.02 -0.01 0.02 -0.04 2.71 2.71 2ewsA1 ASP 33 HB3 0.03 0.06 0.02 -0.04 2.70 2.76 2ewsA1 GLN 34 H 0.03 0.26 -0.42 -0.55 8.47 7.80 2ewsA1 GLN 34 HA 0.07 0.08 0.42 -0.75 4.36 4.17 2ewsA1 GLN 34 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 2ewsA1 GLN 34 HB3 0.02 0.24 0.14 -0.04 2.02 2.38 2ewsA1 GLN 34 HG2 0.02 0.00 -0.20 -0.04 2.40 2.19 2ewsA1 GLN 34 HG3 0.06 0.01 0.03 -0.04 2.39 2.44 2ewsA1 GLN 34 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2ewsA1 GLN 34 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2ewsA1 VAL 35 H 0.06 0.29 -0.23 -0.55 8.24 7.80 2ewsA1 VAL 35 HA 0.14 0.04 0.37 -0.75 4.13 3.93 2ewsA1 VAL 35 HB 0.07 0.17 0.07 -0.04 2.12 2.38 2ewsA1 VAL 35 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 2ewsA1 VAL 35 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2ewsA1 VAL 36 H 0.09 0.38 -0.25 -0.55 8.24 7.91 2ewsA1 VAL 36 HA 0.10 0.04 0.36 -0.75 4.13 3.87 2ewsA1 VAL 36 HB 0.05 0.11 0.17 -0.04 2.12 2.42 2ewsA1 VAL 36 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 2ewsA1 VAL 36 HG23 0.05 0.04 -0.04 -0.04 0.95 0.95 2ewsA1 GLU 37 H 0.09 0.49 -0.09 -0.55 8.60 8.55 2ewsA1 GLU 37 HA 0.04 0.05 0.35 -0.75 4.29 3.98 2ewsA1 GLU 37 HB2 0.08 0.05 0.16 -0.04 2.09 2.34 2ewsA1 GLU 37 HB3 0.09 0.02 -0.08 -0.04 1.99 1.98 2ewsA1 GLU 37 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 2ewsA1 GLU 37 HG3 0.03 0.01 0.03 -0.04 2.34 2.38 2ewsA1 TRP 38 H 0.28 0.46 -0.29 -0.55 7.97 7.88 2ewsA1 TRP 38 HA 0.01 0.01 0.33 -0.75 4.62 4.21 2ewsA1 TRP 38 HB2 0.01 0.00 0.08 -0.04 3.23 3.28 2ewsA1 TRP 38 HB3 0.01 0.09 0.09 -0.04 3.23 3.39 2ewsA1 TRP 38 HD1 0.01 -0.02 -0.03 -0.04 7.22 7.14 2ewsA1 TRP 38 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.08 2ewsA1 TRP 38 HE3 0.02 0.10 -0.17 -0.04 7.59 7.50 2ewsA1 TRP 38 HZ2 0.00 -0.00 -0.11 -0.04 7.44 7.29 2ewsA1 TRP 38 HZ3 0.02 -0.04 -0.16 -0.04 7.13 6.91 2ewsA1 TRP 38 HH2 0.01 -0.02 -0.15 -0.04 7.19 6.99 2ewsA1 LEU 39 H 0.21 0.47 -0.30 -0.55 8.37 8.21 2ewsA1 LEU 39 HA -0.43 -0.00 0.36 -0.75 4.35 3.52 2ewsA1 LEU 39 HB2 0.07 0.17 0.16 -0.04 1.64 2.01 2ewsA1 LEU 39 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 2ewsA1 LEU 39 HG 0.42 0.05 -0.04 -0.04 1.64 2.03 2ewsA1 LEU 39 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.85 2ewsA1 LEU 39 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 2ewsA1 ASN 40 H -0.03 0.46 -0.11 -0.55 8.53 8.31 2ewsA1 ASN 40 HA -0.07 0.03 0.47 -0.75 4.76 4.43 2ewsA1 ASN 40 HB2 -0.02 0.08 0.13 -0.04 2.88 3.03 2ewsA1 ASN 40 HB3 -0.03 -0.04 0.07 -0.04 2.79 2.75 2ewsA1 ASN 40 HD21 0.01 0.22 0.11 -0.04 7.03 7.32 2ewsA1 ASN 40 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.62 2ewsA1 GLN 41 H -0.16 0.35 -0.44 -0.55 8.47 7.67 2ewsA1 GLN 41 HA -0.09 0.09 0.64 -0.75 4.36 4.25 2ewsA1 GLN 41 HB2 -0.13 0.04 0.06 -0.04 2.15 2.07 2ewsA1 GLN 41 HB3 -0.07 -0.09 0.15 -0.04 2.02 1.97 2ewsA1 GLN 41 HG2 -0.03 -0.05 -0.06 -0.04 2.40 2.22 2ewsA1 GLN 41 HG3 -0.03 0.38 0.03 -0.04 2.39 2.72 2ewsA1 GLN 41 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.85 2ewsA1 GLN 41 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 2ewsA1 GLN 42 H -0.23 0.39 -0.57 -0.55 8.47 7.51 2ewsA1 GLN 42 HA -0.23 0.08 0.87 -0.75 4.36 4.32 2ewsA1 GLN 42 HB2 -0.77 0.18 -0.05 -0.04 2.15 1.46 2ewsA1 GLN 42 HB3 -0.44 0.02 -0.09 -0.04 2.02 1.46 2ewsA1 GLN 42 HG2 -0.59 -0.07 -0.13 -0.04 2.40 1.57 2ewsA1 GLN 42 HG3 -0.27 -0.01 -0.03 -0.04 2.39 2.04 2ewsA1 GLN 42 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 2ewsA1 GLN 42 HE22 -0.10 -0.01 -0.04 -0.04 7.69 7.51 2ewsA1 GLN 43 H -0.13 0.14 0.09 -0.55 8.47 8.02 2ewsA1 GLN 43 HA -0.08 0.14 0.74 -0.75 4.36 4.41 2ewsA1 GLN 43 HB2 -0.07 -0.04 0.11 -0.04 2.15 2.11 2ewsA1 GLN 43 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 2ewsA1 GLN 43 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.26 2ewsA1 GLN 43 HG3 -0.05 0.05 -0.01 -0.04 2.39 2.34 2ewsA1 GLN 43 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 2ewsA1 GLN 43 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2ewsA1 ILE 44 H -0.07 0.24 0.09 -0.55 8.25 7.96 2ewsA1 ILE 44 HA -0.05 0.30 1.06 -0.75 4.18 4.74 2ewsA1 ILE 44 HB -0.05 0.00 -0.05 -0.04 1.89 1.74 2ewsA1 ILE 44 HG12 -0.12 -0.00 -0.29 -0.04 1.49 1.04 2ewsA1 ILE 44 HG13 -0.16 -0.08 -0.74 -0.04 1.21 0.19 2ewsA1 ILE 44 HG23 -0.01 -0.04 -0.31 -0.04 0.93 0.53 2ewsA1 ILE 44 HD13 -0.15 -0.01 -0.12 -0.04 0.88 0.56 2ewsA1 GLU 45 H -0.02 0.67 0.30 -0.55 8.60 9.00 2ewsA1 GLU 45 HA -0.02 0.01 0.48 -0.75 4.29 4.01 2ewsA1 GLU 45 HB2 -0.02 0.00 0.12 -0.04 2.09 2.16 2ewsA1 GLU 45 HB3 -0.01 0.14 0.16 -0.04 1.99 2.24 2ewsA1 GLU 45 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 2ewsA1 GLU 45 HG3 -0.01 0.00 -0.30 -0.04 2.34 2.00 2ewsA1 LYS 46 H -0.00 0.23 0.21 -0.55 8.42 8.31 2ewsA1 LYS 46 HA 0.01 0.23 0.84 -0.75 4.32 4.64 2ewsA1 LYS 46 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 2ewsA1 LYS 46 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.73 2ewsA1 LYS 46 HG2 0.00 -0.04 -0.36 -0.04 1.46 1.02 2ewsA1 LYS 46 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.33 2ewsA1 LYS 46 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 2ewsA1 LYS 46 HD3 0.01 0.25 0.16 -0.04 1.68 2.06 2ewsA1 LYS 46 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2ewsA1 LYS 46 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2ewsA1 LEU 47 H 0.03 0.27 0.15 -0.55 8.37 8.28 2ewsA1 LEU 47 HA 0.06 0.24 1.08 -0.75 4.35 4.97 2ewsA1 LEU 47 HB2 0.02 0.04 -0.06 -0.04 1.64 1.60 2ewsA1 LEU 47 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 2ewsA1 LEU 47 HG 0.07 -0.08 -0.33 -0.04 1.64 1.26 2ewsA1 LEU 47 HD13 0.09 0.03 -0.07 -0.04 0.93 0.93 2ewsA1 LEU 47 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 2ewsA1 CYS 48 H 0.09 0.80 0.39 -0.55 8.50 9.23 2ewsA1 CYS 48 HA 0.21 0.28 1.06 -0.75 4.58 5.37 2ewsA1 CYS 48 HB2 0.09 -0.08 -0.05 -0.04 2.97 2.89 2ewsA1 CYS 48 HB3 0.21 -0.01 -0.23 -0.04 2.97 2.90 2ewsA1 LEU 49 H 0.18 0.80 0.39 -0.55 8.37 9.20 2ewsA1 LEU 49 HA 0.11 0.26 1.21 -0.75 4.35 5.18 2ewsA1 LEU 49 HB2 0.06 -0.05 -0.03 -0.04 1.64 1.58 2ewsA1 LEU 49 HB3 0.06 -0.08 0.11 -0.04 1.64 1.69 2ewsA1 LEU 49 HG 0.07 0.02 -0.40 -0.04 1.64 1.29 2ewsA1 LEU 49 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 2ewsA1 LEU 49 HD23 0.08 0.02 -0.16 -0.04 0.89 0.79 2ewsA1 THR 50 H 0.08 0.55 0.49 -0.55 8.28 8.85 2ewsA1 THR 50 HA 0.07 0.20 0.62 -0.75 4.39 4.53 2ewsA1 THR 50 HB 0.14 0.16 -0.16 -0.04 4.32 4.42 2ewsA1 THR 50 HG23 0.06 0.00 -0.26 -0.04 1.22 0.98 2ewsA1 GLY 51 H 0.01 0.11 0.19 -0.55 8.43 8.20 2ewsA1 GLY 51 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2ewsA1 GLY 51 HA3 0.01 0.12 0.61 -0.51 4.01 4.24 2ewsA1 GLY 52 H 0.00 0.04 0.19 -0.55 8.43 8.12 2ewsA1 GLY 52 HA2 -0.01 0.09 0.41 -0.51 4.01 3.98 2ewsA1 GLY 52 HA3 -0.00 0.02 0.38 -0.51 4.01 3.90 2ewsA1 ASN 53 H 0.01 0.65 -0.19 -0.55 8.53 8.45 2ewsA1 ASN 53 HA 0.00 0.21 0.95 -0.75 4.76 5.17 2ewsA1 ASN 53 HB2 0.01 0.12 -0.07 -0.04 2.88 2.89 2ewsA1 ASN 53 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 2ewsA1 ASN 53 HD21 -0.00 -0.03 -0.14 -0.04 7.03 6.81 2ewsA1 ASN 53 HD22 -0.00 0.33 -0.34 -0.04 7.74 7.69 2ewsA1 ALA 54 H 0.01 0.43 -0.31 -0.55 8.40 7.98 2ewsA1 ALA 54 HA 0.03 0.06 0.35 -0.75 4.34 4.03 2ewsA1 ALA 54 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 2ewsA1 GLY 55 H 0.00 0.15 -0.25 -0.55 8.43 7.78 2ewsA1 GLY 55 HA2 -0.00 0.10 0.31 -0.51 4.01 3.91 2ewsA1 GLY 55 HA3 -0.00 0.09 0.21 -0.51 4.01 3.80 2ewsA1 VAL 56 H 0.01 0.10 -0.36 -0.55 8.24 7.43 2ewsA1 VAL 56 HA 0.01 0.08 0.32 -0.75 4.13 3.78 2ewsA1 VAL 56 HB 0.01 0.11 0.05 -0.04 2.12 2.25 2ewsA1 VAL 56 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2ewsA1 VAL 56 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 2ewsA1 ILE 57 H 0.02 0.28 -0.31 -0.55 8.25 7.69 2ewsA1 ILE 57 HA 0.03 0.07 0.40 -0.75 4.18 3.93 2ewsA1 ILE 57 HB 0.04 0.08 0.08 -0.04 1.89 2.05 2ewsA1 ILE 57 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 2ewsA1 ILE 57 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.14 2ewsA1 ILE 57 HG23 0.06 0.01 -0.24 -0.04 0.93 0.71 2ewsA1 ILE 57 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.74 2ewsA1 ALA 58 H 0.02 0.45 -0.08 -0.55 8.40 8.24 2ewsA1 ALA 58 HA 0.02 0.07 0.34 -0.75 4.34 4.02 2ewsA1 ALA 58 HB3 0.00 -0.01 0.03 -0.04 1.41 1.38 2ewsA1 GLU 59 H 0.01 0.53 -0.13 -0.55 8.60 8.46 2ewsA1 GLU 59 HA 0.00 0.09 0.46 -0.75 4.29 4.09 2ewsA1 GLU 59 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2ewsA1 GLU 59 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.97 2ewsA1 GLU 59 HG2 0.01 0.16 0.04 -0.04 2.34 2.51 2ewsA1 GLU 59 HG3 0.01 0.06 -0.32 -0.04 2.34 2.04 2ewsA1 ASN 60 H 0.01 0.24 -0.69 -0.55 8.53 7.55 2ewsA1 ASN 60 HA 0.01 0.20 0.95 -0.75 4.76 5.17 2ewsA1 ASN 60 HB2 0.02 0.09 0.05 -0.04 2.88 2.99 2ewsA1 ASN 60 HB3 0.02 -0.08 0.14 -0.04 2.79 2.82 2ewsA1 ASN 60 HD21 0.01 -0.12 -0.06 -0.04 7.03 6.82 2ewsA1 ASN 60 HD22 0.01 0.44 0.04 -0.04 7.74 8.19 2ewsA1 ILE 61 H 0.01 0.28 -0.08 -0.55 8.25 7.90 2ewsA1 ILE 61 HA 0.01 0.17 0.91 -0.75 4.18 4.52 2ewsA1 ILE 61 HB 0.00 -0.13 0.11 -0.04 1.89 1.84 2ewsA1 ILE 61 HG12 0.01 0.10 0.17 -0.04 1.49 1.74 2ewsA1 ILE 61 HG13 0.00 0.07 -0.08 -0.04 1.21 1.16 2ewsA1 ILE 61 HG23 0.03 0.06 -0.06 -0.04 0.93 0.93 2ewsA1 ILE 61 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.69 2ewsA1 ASN 62 H -0.01 0.13 0.10 -0.55 8.53 8.20 2ewsA1 ASN 62 HA -0.01 0.28 1.03 -0.75 4.76 5.30 2ewsA1 ASN 62 HB2 -0.02 -0.01 0.21 -0.04 2.88 3.02 2ewsA1 ASN 62 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.74 2ewsA1 ASN 62 HD21 -0.02 0.04 0.06 -0.04 7.03 7.07 2ewsA1 ASN 62 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 2ewsA1 ILE 63 H -0.01 0.17 -0.07 -0.55 8.25 7.79 2ewsA1 ILE 63 HA -0.01 0.18 0.80 -0.75 4.18 4.39 2ewsA1 ILE 63 HB -0.01 0.09 0.12 -0.04 1.89 2.05 2ewsA1 ILE 63 HG12 -0.02 -0.16 -0.04 -0.04 1.49 1.24 2ewsA1 ILE 63 HG13 -0.00 0.07 -0.17 -0.04 1.21 1.06 2ewsA1 ILE 63 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2ewsA1 ILE 63 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2ewsA1 PRO 64 HA -0.01 0.07 0.51 -0.51 4.44 4.50 2ewsA1 PRO 64 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 2ewsA1 PRO 64 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2ewsA1 PRO 64 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 2ewsA1 PRO 64 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 2ewsA1 PRO 64 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 2ewsA1 PRO 64 HD3 -0.01 0.12 0.17 -0.04 3.65 3.90 2ewsA1 ALA 65 H -0.01 0.19 0.17 -0.55 8.40 8.20 2ewsA1 ALA 65 HA 0.02 0.24 0.83 -0.75 4.34 4.67 2ewsA1 ALA 65 HB3 0.02 0.00 -0.14 -0.04 1.41 1.25 2ewsA1 GLN 66 H 0.04 0.60 0.33 -0.55 8.47 8.90 2ewsA1 GLN 66 HA -0.14 0.09 0.82 -0.75 4.36 4.37 2ewsA1 GLN 66 HB2 0.18 0.01 0.22 -0.04 2.15 2.52 2ewsA1 GLN 66 HB3 -0.23 0.03 0.04 -0.04 2.02 1.81 2ewsA1 GLN 66 HG2 -0.04 0.02 0.02 -0.04 2.40 2.36 2ewsA1 GLN 66 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 2ewsA1 GLN 66 HE21 0.06 0.00 0.00 -0.04 6.97 7.00 2ewsA1 GLN 66 HE22 0.05 0.03 0.00 -0.04 7.69 7.73 2ewsA1 ILE 67 H -0.26 0.21 0.21 -0.55 8.25 7.86 2ewsA1 ILE 67 HA -0.00 0.24 0.95 -0.75 4.18 4.62 2ewsA1 ILE 67 HB -0.11 0.01 0.07 -0.04 1.89 1.81 2ewsA1 ILE 67 HG12 -0.00 -0.03 -0.22 -0.04 1.49 1.19 2ewsA1 ILE 67 HG13 -0.05 0.12 -0.30 -0.04 1.21 0.94 2ewsA1 ILE 67 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2ewsA1 ILE 67 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 2ewsA1 PHE 68 H 0.18 0.60 0.39 -0.55 8.34 8.97 2ewsA1 PHE 68 HA 0.00 0.20 0.92 -0.75 4.62 4.99 2ewsA1 PHE 68 HB2 0.02 -0.05 -0.04 -0.04 3.15 3.03 2ewsA1 PHE 68 HB3 0.02 -0.04 0.01 -0.04 3.06 3.01 2ewsA1 PHE 68 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 2ewsA1 PHE 68 HE2 0.02 0.06 -0.11 -0.04 7.38 7.31 2ewsA1 PHE 68 HZ 0.01 -0.02 -0.31 -0.04 7.32 6.96 2ewsA1 VAL 69 H 0.13 0.23 0.15 -0.55 8.24 8.19 2ewsA1 VAL 69 HA -0.03 0.06 0.52 -0.75 4.13 3.94 2ewsA1 VAL 69 HB 0.05 -0.02 0.18 -0.04 2.12 2.29 2ewsA1 VAL 69 HG13 -0.11 -0.04 0.02 -0.04 0.97 0.80 2ewsA1 VAL 69 HG23 0.00 0.06 0.08 -0.04 0.95 1.05 2ewsA1 GLU 70 H -0.10 0.17 0.24 -0.55 8.60 8.35 2ewsA1 GLU 70 HA 0.04 0.13 0.37 -0.75 4.29 4.08 2ewsA1 GLU 70 HB2 0.04 -0.01 0.08 -0.04 2.09 2.17 2ewsA1 GLU 70 HB3 -0.03 -0.11 0.22 -0.04 1.99 2.03 2ewsA1 GLU 70 HG2 -0.36 0.05 0.10 -0.04 2.34 2.09 2ewsA1 GLU 70 HG3 -0.13 0.06 -0.10 -0.04 2.34 2.13 2ewsA1 PHE 71 H -0.21 0.15 -0.11 -0.55 8.34 7.61 2ewsA1 PHE 71 HA -0.02 0.06 0.40 -0.75 4.62 4.32 2ewsA1 PHE 71 HB2 0.08 0.04 0.03 -0.04 3.15 3.25 2ewsA1 PHE 71 HB3 0.04 0.07 -0.07 -0.04 3.06 3.06 2ewsA1 PHE 71 HD2 0.10 0.01 -0.06 -0.04 7.28 7.29 2ewsA1 PHE 71 HE2 0.11 0.02 0.00 -0.04 7.38 7.47 2ewsA1 PHE 71 HZ 0.08 0.04 0.00 -0.04 7.32 7.41 2ewsA1 ASP 72 H 0.15 0.13 -0.20 -0.55 8.40 7.94 2ewsA1 ASP 72 HA 0.12 0.10 0.47 -0.75 4.63 4.57 2ewsA1 ASP 72 HB2 0.11 0.04 0.07 -0.04 2.71 2.89 2ewsA1 ASP 72 HB3 0.09 0.10 0.01 -0.04 2.70 2.87 2ewsA1 ALA 73 H 0.08 0.33 -0.25 -0.55 8.40 8.00 2ewsA1 ALA 73 HA -0.04 0.16 0.26 -0.75 4.34 3.96 2ewsA1 ALA 73 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2ewsA1 ALA 74 H 0.04 0.63 -0.15 -0.55 8.40 8.37 2ewsA1 ALA 74 HA -0.07 -0.10 -0.07 -0.75 4.34 3.34 2ewsA1 ALA 74 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 2ewsA1 SER 75 H -0.01 0.52 -0.27 -0.55 8.46 8.16 2ewsA1 SER 75 HA -0.46 -0.02 0.25 -0.75 4.49 3.51 2ewsA1 SER 75 HB2 0.17 0.04 0.06 -0.04 3.95 4.18 2ewsA1 SER 75 HB3 0.05 0.11 0.07 -0.04 3.93 4.13 2ewsA1 GLN 76 H -0.07 0.54 -0.25 -0.55 8.47 8.14 2ewsA1 GLN 76 HA -0.15 0.06 0.38 -0.75 4.36 3.89 2ewsA1 GLN 76 HB2 -0.04 0.06 0.09 -0.04 2.15 2.22 2ewsA1 GLN 76 HB3 -0.08 -0.00 0.12 -0.04 2.02 2.01 2ewsA1 GLN 76 HG2 0.01 0.06 -0.08 -0.04 2.40 2.35 2ewsA1 GLN 76 HG3 -0.37 -0.05 -0.09 -0.04 2.39 1.83 2ewsA1 GLN 76 HE21 0.17 0.01 -0.05 -0.04 6.97 7.06 2ewsA1 GLN 76 HE22 0.35 0.06 -0.12 -0.04 7.69 7.94 2ewsA1 GLY 77 H -0.12 0.68 -0.05 -0.55 8.43 8.39 2ewsA1 GLY 77 HA2 -0.11 0.02 0.29 -0.51 4.01 3.69 2ewsA1 GLY 77 HA3 -0.08 0.30 0.43 -0.51 4.01 4.15 2ewsA1 LEU 78 H -0.25 0.73 -0.18 -0.55 8.37 8.12 2ewsA1 LEU 78 HA -0.21 -0.05 0.34 -0.75 4.35 3.68 2ewsA1 LEU 78 HB2 -0.45 -0.08 -0.01 -0.04 1.64 1.07 2ewsA1 LEU 78 HB3 -0.48 0.15 0.02 -0.04 1.64 1.30 2ewsA1 LEU 78 HG -0.39 0.05 -0.31 -0.04 1.64 0.95 2ewsA1 LEU 78 HD13 -0.28 -0.03 -0.08 -0.04 0.93 0.51 2ewsA1 LEU 78 HD23 -0.60 -0.02 -0.18 -0.04 0.89 0.05 2ewsA1 GLY 79 H -0.28 0.54 -0.22 -0.55 8.43 7.93 2ewsA1 GLY 79 HA2 -0.21 -0.00 0.33 -0.51 4.01 3.62 2ewsA1 GLY 79 HA3 -0.23 0.11 0.25 -0.51 4.01 3.63 2ewsA1 ILE 80 H -0.21 0.44 -0.32 -0.55 8.25 7.62 2ewsA1 ILE 80 HA -0.14 0.04 0.39 -0.75 4.18 3.71 2ewsA1 ILE 80 HB -0.14 0.11 0.11 -0.04 1.89 1.93 2ewsA1 ILE 80 HG12 -0.40 -0.03 -0.02 -0.04 1.49 1.00 2ewsA1 ILE 80 HG13 -0.38 0.21 0.04 -0.04 1.21 1.05 2ewsA1 ILE 80 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.66 2ewsA1 ILE 80 HD13 -0.52 -0.03 -0.12 -0.04 0.88 0.16 2ewsA1 LEU 81 H -0.11 0.49 -0.10 -0.55 8.37 8.10 2ewsA1 LEU 81 HA -0.04 0.02 0.36 -0.75 4.35 3.94 2ewsA1 LEU 81 HB2 -0.11 0.04 0.07 -0.04 1.64 1.61 2ewsA1 LEU 81 HB3 -0.07 -0.04 -0.09 -0.04 1.64 1.40 2ewsA1 LEU 81 HG -0.02 0.08 -0.04 -0.04 1.64 1.62 2ewsA1 LEU 81 HD13 -0.01 -0.03 -0.25 -0.04 0.93 0.59 2ewsA1 LEU 81 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2ewsA1 LEU 82 H -0.13 0.63 -0.20 -0.55 8.37 8.12 2ewsA1 LEU 82 HA 0.01 -0.04 0.34 -0.75 4.35 3.90 2ewsA1 LEU 82 HB2 -0.14 0.14 0.13 -0.04 1.64 1.72 2ewsA1 LEU 82 HB3 -0.10 0.06 -0.05 -0.04 1.64 1.51 2ewsA1 LEU 82 HG -0.27 0.03 -0.06 -0.04 1.64 1.30 2ewsA1 LEU 82 HD13 -0.55 -0.03 -0.18 -0.04 0.93 0.13 2ewsA1 LEU 82 HD23 -0.30 -0.03 -0.11 -0.04 0.89 0.41 2ewsA1 LYS 83 H -0.07 0.50 -0.10 -0.55 8.42 8.19 2ewsA1 LYS 83 HA -0.04 0.12 0.37 -0.75 4.32 4.01 2ewsA1 LYS 83 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 2ewsA1 LYS 83 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.66 2ewsA1 LYS 83 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 2ewsA1 LYS 83 HG3 -0.06 0.25 0.12 -0.04 1.46 1.72 2ewsA1 LYS 83 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2ewsA1 LYS 83 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2ewsA1 LYS 83 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ewsA1 LYS 83 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.92 2ewsA1 GLU 84 H -0.05 0.48 -0.23 -0.55 8.60 8.26 2ewsA1 GLU 84 HA -0.03 0.02 0.41 -0.75 4.29 3.93 2ewsA1 GLU 84 HB2 -0.02 0.07 0.06 -0.04 2.09 2.15 2ewsA1 GLU 84 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.92 2ewsA1 GLU 84 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.23 2ewsA1 GLU 84 HG3 -0.04 0.52 0.06 -0.04 2.34 2.84 2ewsA1 GLN 85 H -0.06 0.42 -0.48 -0.55 8.47 7.80 2ewsA1 GLN 85 HA -0.08 0.14 0.87 -0.75 4.36 4.53 2ewsA1 GLN 85 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 2ewsA1 GLN 85 HB3 -0.06 -0.09 0.22 -0.04 2.02 2.05 2ewsA1 GLN 85 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 2ewsA1 GLN 85 HG3 -0.03 0.01 -0.19 -0.04 2.39 2.14 2ewsA1 GLN 85 HE21 -0.07 0.07 -0.04 -0.04 6.97 6.90 2ewsA1 GLN 85 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 2ewsA1 GLY 86 H -0.11 0.43 -0.37 -0.55 8.43 7.83 2ewsA1 GLY 86 HA2 -0.10 0.02 0.27 -0.51 4.01 3.69 2ewsA1 GLY 86 HA3 -0.20 0.03 0.41 -0.51 4.01 3.74 2ewsA1 HIS 87 H -0.20 0.48 -0.23 -0.55 8.41 7.91 2ewsA1 HIS 87 HA -0.03 0.11 0.71 -0.75 4.63 4.67 2ewsA1 HIS 87 HB2 -0.16 -0.06 -0.00 -0.04 3.26 2.99 2ewsA1 HIS 87 HB3 -0.28 -0.06 -0.09 -0.04 3.20 2.73 2ewsA1 HIS 87 HD2 -0.06 -0.06 -0.02 -0.04 6.97 6.79 2ewsA1 HIS 87 HE1 0.15 -0.03 -0.01 -0.04 7.75 7.82 2ewsA1 ASP 88 H 0.04 0.21 0.02 -0.55 8.40 8.13 2ewsA1 ASP 88 HA 0.02 0.19 0.81 -0.75 4.63 4.89 2ewsA1 ASP 88 HB2 0.01 0.04 -0.11 -0.04 2.71 2.62 2ewsA1 ASP 88 HB3 0.03 -0.01 0.15 -0.04 2.70 2.82 2ewsA1 LEU 89 H 0.02 0.19 -0.13 -0.55 8.37 7.90 2ewsA1 LEU 89 HA 0.05 0.14 0.79 -0.75 4.35 4.57 2ewsA1 LEU 89 HB2 0.26 -0.01 -0.11 -0.04 1.64 1.75 2ewsA1 LEU 89 HB3 0.14 0.10 0.00 -0.04 1.64 1.83 2ewsA1 LEU 89 HG -0.24 -0.06 -0.24 -0.04 1.64 1.05 2ewsA1 LEU 89 HD13 -0.79 0.00 -0.15 -0.04 0.93 -0.05 2ewsA1 LEU 89 HD23 -0.31 0.03 -0.17 -0.04 0.89 0.40 2ewsA1 ALA 90 H 0.09 0.14 0.19 -0.55 8.40 8.27 2ewsA1 ALA 90 HA 0.06 0.12 0.52 -0.75 4.34 4.29 2ewsA1 ALA 90 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2ewsA1 ASP 91 H 0.15 0.17 0.00 -0.55 8.40 8.17 2ewsA1 ASP 91 HA -0.10 0.09 0.28 -0.75 4.63 4.15 2ewsA1 ASP 91 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 2ewsA1 ASP 91 HB3 -0.03 0.24 -0.05 -0.04 2.70 2.82 2ewsA1 TYR 92 H -0.13 0.59 0.31 -0.55 8.29 8.51 2ewsA1 TYR 92 HA 0.15 0.09 0.43 -0.75 4.56 4.47 2ewsA1 TYR 92 HB2 0.05 0.04 -0.12 -0.04 3.06 2.99 2ewsA1 TYR 92 HB3 0.02 0.15 0.01 -0.04 2.98 3.13 2ewsA1 TYR 92 HD2 0.09 0.03 -0.61 -0.04 7.15 6.62 2ewsA1 TYR 92 HE2 -0.09 0.01 -0.22 -0.04 6.85 6.51 2ewsA1 ILE 93 H 0.26 0.69 0.33 -0.55 8.25 8.99 2ewsA1 ILE 93 HA 0.16 0.23 1.01 -0.75 4.18 4.81 2ewsA1 ILE 93 HB 0.09 0.04 0.15 -0.04 1.89 2.13 2ewsA1 ILE 93 HG12 0.17 0.01 -0.12 -0.04 1.49 1.51 2ewsA1 ILE 93 HG13 0.09 0.06 -0.16 -0.04 1.21 1.16 2ewsA1 ILE 93 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.68 2ewsA1 ILE 93 HD13 0.08 0.00 -0.20 -0.04 0.88 0.72 2ewsA1 PHE 94 H -0.06 0.65 0.36 -0.55 8.34 8.73 2ewsA1 PHE 94 HA -0.06 0.39 1.01 -0.75 4.62 5.22 2ewsA1 PHE 94 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 2ewsA1 PHE 94 HB3 0.15 0.03 -0.16 -0.04 3.06 3.04 2ewsA1 PHE 94 HD2 0.11 0.03 -0.31 -0.04 7.28 7.08 2ewsA1 PHE 94 HE2 -0.17 -0.04 -0.16 -0.04 7.38 6.96 2ewsA1 PHE 94 HZ -0.37 0.01 -0.11 -0.04 7.32 6.81 2ewsA1 ALA 95 H 0.05 0.66 0.28 -0.55 8.40 8.85 2ewsA1 ALA 95 HA 0.11 0.26 1.03 -0.75 4.34 4.99 2ewsA1 ALA 95 HB3 0.16 0.00 0.00 -0.04 1.41 1.54 2ewsA1 ASN 96 H 0.21 0.70 0.25 -0.55 8.53 9.14 2ewsA1 ASN 96 HA 0.21 0.08 0.59 -0.75 4.76 4.88 2ewsA1 ASN 96 HB2 0.29 0.07 -0.01 -0.04 2.88 3.19 2ewsA1 ASN 96 HB3 0.20 -0.05 0.25 -0.04 2.79 3.15 2ewsA1 ASN 96 HD21 0.09 -0.07 -0.02 -0.04 7.03 6.99 2ewsA1 ASN 96 HD22 0.18 0.05 -0.03 -0.04 7.74 7.90 2ewsA1 VAL 97 H 0.23 0.82 0.20 -0.55 8.24 8.94 2ewsA1 VAL 97 HA 0.05 0.14 0.69 -0.75 4.13 4.26 2ewsA1 VAL 97 HB -0.15 -0.03 0.24 -0.04 2.12 2.13 2ewsA1 VAL 97 HG13 -0.16 -0.00 -0.06 -0.04 0.97 0.71 2ewsA1 VAL 97 HG23 0.22 0.06 -0.05 -0.04 0.95 1.14 2ewsA1 GLY 98 H 0.03 0.64 0.28 -0.55 8.43 8.83 2ewsA1 GLY 98 HA2 -0.05 0.00 0.87 -0.51 4.01 4.32 2ewsA1 GLY 98 HA3 -0.00 -0.07 0.45 -0.51 4.01 3.87 2ewsA1 THR 99 H -0.01 0.08 0.21 -0.55 8.28 8.01 2ewsA1 THR 99 HA -0.03 0.02 0.46 -0.75 4.39 4.09 2ewsA1 THR 99 HB 0.00 0.01 0.13 -0.04 4.32 4.42 2ewsA1 THR 99 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 2ewsA1 GLY 100 H 0.01 0.00 -0.06 -0.55 8.43 7.84 2ewsA1 GLY 100 HA2 0.00 0.21 0.53 -0.51 4.01 4.25 2ewsA1 GLY 100 HA3 0.02 0.08 0.23 -0.51 4.01 3.83 2ewsA1 THR 101 H 0.02 0.68 0.23 -0.55 8.28 8.66 2ewsA1 THR 101 HA 0.05 0.26 1.25 -0.75 4.39 5.19 2ewsA1 THR 101 HB 0.03 0.01 0.11 -0.04 4.32 4.42 2ewsA1 THR 101 HG23 0.07 -0.01 -0.30 -0.04 1.22 0.94 2ewsA1 SER 102 H 0.07 0.42 0.30 -0.55 8.46 8.70 2ewsA1 SER 102 HA -0.09 0.24 1.07 -0.75 4.49 4.96 2ewsA1 SER 102 HB2 0.08 -0.08 0.04 -0.04 3.95 3.95 2ewsA1 SER 102 HB3 0.16 -0.08 0.16 -0.04 3.93 4.13 2ewsA1 LEU 103 H -0.29 0.96 0.39 -0.55 8.37 8.88 2ewsA1 LEU 103 HA -0.13 0.22 1.06 -0.75 4.35 4.74 2ewsA1 LEU 103 HB2 -0.15 -0.06 -0.04 -0.04 1.64 1.35 2ewsA1 LEU 103 HB3 -0.11 0.09 -0.11 -0.04 1.64 1.47 2ewsA1 LEU 103 HG -0.04 -0.09 -0.44 -0.04 1.64 1.03 2ewsA1 LEU 103 HD13 0.00 0.02 -0.28 -0.04 0.93 0.64 2ewsA1 LEU 103 HD23 0.03 0.03 -0.17 -0.04 0.89 0.74 2ewsA1 HIS 104 H -0.34 0.66 0.37 -0.55 8.41 8.55 2ewsA1 HIS 104 HA -0.40 0.15 1.20 -0.75 4.63 4.83 2ewsA1 HIS 104 HB2 -2.28 0.00 0.05 -0.04 3.26 1.00 2ewsA1 HIS 104 HB3 -0.71 0.01 -0.06 -0.04 3.20 2.40 2ewsA1 HIS 104 HD2 -0.41 0.13 -0.27 -0.04 6.97 6.37 2ewsA1 HIS 104 HE1 -2.12 -0.06 -0.06 -0.04 7.75 5.47 2ewsA1 TYR 105 H -0.20 0.49 0.34 -0.55 8.29 8.37 2ewsA1 TYR 105 HA -0.17 0.23 1.04 -0.75 4.56 4.91 2ewsA1 TYR 105 HB2 -0.63 0.03 -0.00 -0.04 3.06 2.41 2ewsA1 TYR 105 HB3 -0.62 -0.04 0.16 -0.04 2.98 2.44 2ewsA1 TYR 105 HD2 -0.20 -0.03 -0.10 -0.04 7.15 6.78 2ewsA1 TYR 105 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 2ewsA1 PHE 106 H -0.17 0.91 0.36 -0.55 8.34 8.88 2ewsA1 PHE 106 HA -0.43 0.26 0.96 -0.75 4.62 4.65 2ewsA1 PHE 106 HB2 -0.15 -0.08 -0.09 -0.04 3.15 2.78 2ewsA1 PHE 106 HB3 -1.06 0.05 0.13 -0.04 3.06 2.14 2ewsA1 PHE 106 HD2 -0.53 -0.03 -0.33 -0.04 7.28 6.35 2ewsA1 PHE 106 HE2 -0.11 0.14 -0.33 -0.04 7.38 7.04 2ewsA1 PHE 106 HZ -0.08 0.17 -0.38 -0.04 7.32 6.99 2ewsA1 ASP 107 H -0.89 0.39 0.27 -0.55 8.40 7.62 2ewsA1 ASP 107 HA -0.61 0.19 0.62 -0.75 4.63 4.07 2ewsA1 ASP 107 HB2 -0.19 0.08 0.18 -0.04 2.71 2.73 2ewsA1 ASP 107 HB3 -0.42 0.03 0.09 -0.04 2.70 2.36 2ewsA1 GLY 108 H -1.82 -0.03 -0.31 -0.55 8.43 5.73 2ewsA1 GLY 108 HA2 -0.24 0.06 0.22 -0.51 4.01 3.54 2ewsA1 GLY 108 HA3 -0.26 0.34 0.97 -0.51 4.01 4.56 2ewsA1 GLN 109 H -0.80 -0.15 -0.02 -0.55 8.47 6.96 2ewsA1 GLN 109 HA -0.12 0.24 0.86 -0.75 4.36 4.59 2ewsA1 GLN 109 HB2 -0.19 -0.06 0.01 -0.04 2.15 1.87 2ewsA1 GLN 109 HB3 -0.09 0.01 0.01 -0.04 2.02 1.90 2ewsA1 GLN 109 HG2 -0.09 0.14 -0.19 -0.04 2.40 2.21 2ewsA1 GLN 109 HG3 -0.18 -0.01 -0.45 -0.04 2.39 1.70 2ewsA1 GLN 109 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 2ewsA1 GLN 109 HE22 -0.09 0.06 -0.08 -0.04 7.69 7.54 2ewsA1 SER 110 H -0.50 0.03 0.21 -0.55 8.46 7.65 2ewsA1 SER 110 HA 0.05 0.22 0.80 -0.75 4.49 4.81 2ewsA1 SER 110 HB2 -0.01 0.01 0.13 -0.04 3.95 4.05 2ewsA1 SER 110 HB3 -0.04 0.09 -0.10 -0.04 3.93 3.84 2ewsA1 GLN 111 H 0.09 0.17 0.18 -0.55 8.47 8.36 2ewsA1 GLN 111 HA -0.04 0.42 1.07 -0.75 4.36 5.06 2ewsA1 GLN 111 HB2 0.14 -0.01 -0.07 -0.04 2.15 2.17 2ewsA1 GLN 111 HB3 0.40 0.00 -0.13 -0.04 2.02 2.25 2ewsA1 GLN 111 HG2 0.23 0.05 -0.14 -0.04 2.40 2.49 2ewsA1 GLN 111 HG3 0.17 -0.02 -0.04 -0.04 2.39 2.45 2ewsA1 GLN 111 HE21 0.24 -0.06 -0.17 -0.04 6.97 6.93 2ewsA1 GLN 111 HE22 0.16 0.03 -0.15 -0.04 7.69 7.69 2ewsA1 ARG 112 H -0.07 0.43 0.29 -0.55 8.46 8.55 2ewsA1 ARG 112 HA 0.03 0.06 0.68 -0.75 4.34 4.36 2ewsA1 ARG 112 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 2ewsA1 ARG 112 HB3 -0.03 0.06 -0.14 -0.04 1.80 1.65 2ewsA1 ARG 112 HG2 -0.13 0.05 0.15 -0.04 1.67 1.70 2ewsA1 ARG 112 HG3 -0.16 0.00 -0.25 -0.04 1.67 1.21 2ewsA1 ARG 112 HD2 -0.09 0.03 -0.04 -0.04 3.22 3.08 2ewsA1 ARG 112 HD3 0.00 0.02 -0.04 -0.04 3.22 3.15 2ewsA1 ARG 113 H -0.04 0.14 0.16 -0.55 8.46 8.18 2ewsA1 ARG 113 HA -0.65 0.13 0.81 -0.75 4.34 3.88 2ewsA1 ARG 113 HB2 -0.46 -0.09 0.13 -0.04 1.90 1.44 2ewsA1 ARG 113 HB3 -0.15 0.03 0.19 -0.04 1.80 1.84 2ewsA1 ARG 113 HG2 -0.31 -0.02 -0.06 -0.04 1.67 1.23 2ewsA1 ARG 113 HG3 -0.89 0.09 0.14 -0.04 1.67 0.97 2ewsA1 ARG 113 HD2 -0.70 -0.09 0.02 -0.04 3.22 2.41 2ewsA1 ARG 113 HD3 -0.03 0.02 0.00 -0.04 3.22 3.18 2ewsA1 VAL 114 H -0.39 0.57 0.46 -0.55 8.24 8.33 2ewsA1 VAL 114 HA -0.10 0.22 0.95 -0.75 4.13 4.44 2ewsA1 VAL 114 HB -0.01 0.03 0.13 -0.04 2.12 2.23 2ewsA1 VAL 114 HG13 -0.61 0.03 -0.15 -0.04 0.97 0.20 2ewsA1 VAL 114 HG23 -0.23 -0.01 -0.21 -0.04 0.95 0.46 2ewsA1 GLY 115 H -0.27 0.19 0.22 -0.55 8.43 8.02 2ewsA1 GLY 115 HA2 -0.07 0.09 0.42 -0.51 4.01 3.94 2ewsA1 GLY 115 HA3 -0.07 0.14 0.46 -0.51 4.01 4.03 2ewsA1 GLY 116 H -0.04 0.42 0.29 -0.55 8.43 8.56 2ewsA1 GLY 116 HA2 -0.05 0.24 0.90 -0.51 4.01 4.59 2ewsA1 GLY 116 HA3 -0.04 -0.04 0.40 -0.51 4.01 3.82 2ewsA1 ILE 117 H 0.00 0.57 0.40 -0.55 8.25 8.67 2ewsA1 ILE 117 HA 0.00 0.13 0.63 -0.75 4.18 4.18 2ewsA1 ILE 117 HB 0.01 0.19 -0.18 -0.04 1.89 1.87 2ewsA1 ILE 117 HG12 0.01 -0.23 0.03 -0.04 1.49 1.26 2ewsA1 ILE 117 HG13 0.01 0.01 0.19 -0.04 1.21 1.37 2ewsA1 ILE 117 HG23 0.02 0.00 -0.07 -0.04 0.93 0.83 2ewsA1 ILE 117 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 2ewsA1 GLY 118 H 0.00 0.24 0.15 -0.55 8.43 8.28 2ewsA1 GLY 118 HA2 0.01 0.04 0.51 -0.51 4.01 4.06 2ewsA1 GLY 118 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 2ewsA1 THR 119 H 0.01 0.09 -0.46 -0.55 8.28 7.37 2ewsA1 THR 119 HA -0.00 0.12 0.82 -0.75 4.39 4.58 2ewsA1 THR 119 HB -0.00 0.04 0.00 -0.04 4.32 4.31 2ewsA1 THR 119 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2ewsA1 GLY 120 H -0.01 0.18 0.20 -0.55 8.43 8.25 2ewsA1 GLY 120 HA2 -0.04 0.13 0.27 -0.51 4.01 3.86 2ewsA1 GLY 120 HA3 -0.02 0.06 0.10 -0.51 4.01 3.63 2ewsA1 GLY 121 H -0.05 0.59 0.06 -0.55 8.43 8.47 2ewsA1 GLY 121 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2ewsA1 GLY 121 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 2ewsA1 GLY 122 H -0.01 0.61 0.10 -0.55 8.43 8.58 2ewsA1 GLY 122 HA2 -0.00 0.04 0.50 -0.51 4.01 4.04 2ewsA1 GLY 122 HA3 -0.01 0.10 0.37 -0.51 4.01 3.97 2ewsA1 MET 123 H -0.00 0.20 -0.17 -0.55 8.47 7.96 2ewsA1 MET 123 HA 0.01 0.04 0.55 -0.75 4.52 4.37 2ewsA1 MET 123 HB2 -0.00 0.11 0.20 -0.04 2.15 2.42 2ewsA1 MET 123 HB3 -0.00 0.08 0.22 -0.04 2.03 2.29 2ewsA1 MET 123 HG2 0.01 0.03 -0.19 -0.04 2.63 2.44 2ewsA1 MET 123 HG3 -0.00 -0.03 0.06 -0.04 2.56 2.55 2ewsA1 MET 123 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 2ewsA1 ILE 124 H 0.01 0.38 -0.07 -0.55 8.25 8.01 2ewsA1 ILE 124 HA 0.02 0.03 0.29 -0.75 4.18 3.77 2ewsA1 ILE 124 HB 0.03 0.07 0.16 -0.04 1.89 2.11 2ewsA1 ILE 124 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.33 2ewsA1 ILE 124 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 2ewsA1 ILE 124 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2ewsA1 ILE 124 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 2ewsA1 GLN 125 H 0.05 0.46 -0.21 -0.55 8.47 8.23 2ewsA1 GLN 125 HA 0.09 0.06 0.39 -0.75 4.36 4.14 2ewsA1 GLN 125 HB2 0.04 0.04 0.17 -0.04 2.15 2.37 2ewsA1 GLN 125 HB3 0.07 0.01 0.01 -0.04 2.02 2.07 2ewsA1 GLN 125 HG2 0.24 -0.02 0.00 -0.04 2.40 2.58 2ewsA1 GLN 125 HG3 0.10 0.21 0.08 -0.04 2.39 2.75 2ewsA1 GLN 125 HE21 -0.05 -0.07 -0.04 -0.04 6.97 6.78 2ewsA1 GLN 125 HE22 -0.01 -0.01 -0.13 -0.04 7.69 7.50 2ewsA1 GLY 126 H 0.03 0.68 0.01 -0.55 8.43 8.61 2ewsA1 GLY 126 HA2 0.06 0.04 0.44 -0.51 4.01 4.03 2ewsA1 GLY 126 HA3 0.03 0.04 0.39 -0.51 4.01 3.97 2ewsA1 LEU 127 H 0.03 0.44 0.15 -0.55 8.37 8.43 2ewsA1 LEU 127 HA 0.01 0.02 0.44 -0.75 4.35 4.07 2ewsA1 LEU 127 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 2ewsA1 LEU 127 HB3 0.01 0.11 0.06 -0.04 1.64 1.78 2ewsA1 LEU 127 HG -0.02 0.00 -0.16 -0.04 1.64 1.42 2ewsA1 LEU 127 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.84 2ewsA1 LEU 127 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2ewsA1 GLY 128 H 0.05 0.37 -0.46 -0.55 8.43 7.83 2ewsA1 GLY 128 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 2ewsA1 GLY 128 HA3 0.04 0.20 0.31 -0.51 4.01 4.06 2ewsA1 TYR 129 H 0.16 0.55 -0.23 -0.55 8.29 8.22 2ewsA1 TYR 129 HA 0.00 -0.06 0.48 -0.75 4.56 4.23 2ewsA1 TYR 129 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 2ewsA1 TYR 129 HB3 0.00 0.15 0.23 -0.04 2.98 3.32 2ewsA1 TYR 129 HD2 0.00 0.04 -0.38 -0.04 7.15 6.77 2ewsA1 TYR 129 HE2 0.00 0.02 -0.12 -0.04 6.85 6.72 2ewsA1 LEU 130 H 0.10 0.48 -0.06 -0.55 8.37 8.34 2ewsA1 LEU 130 HA -0.14 0.01 0.42 -0.75 4.35 3.89 2ewsA1 LEU 130 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 2ewsA1 LEU 130 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2ewsA1 LEU 130 HG 0.12 0.11 0.03 -0.04 1.64 1.86 2ewsA1 LEU 130 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2ewsA1 LEU 130 HD23 0.12 -0.01 0.01 -0.04 0.89 0.96 2ewsA1 LEU 131 H -0.05 0.42 -0.34 -0.55 8.37 7.85 2ewsA1 LEU 131 HA -0.06 0.15 0.72 -0.75 4.35 4.40 2ewsA1 LEU 131 HB2 -0.01 0.07 0.02 -0.04 1.64 1.68 2ewsA1 LEU 131 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.58 2ewsA1 LEU 131 HG -0.05 0.02 -0.07 -0.04 1.64 1.51 2ewsA1 LEU 131 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.76 2ewsA1 LEU 131 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 2ewsA1 SER 132 H -0.14 0.18 -0.11 -0.55 8.46 7.84 2ewsA1 SER 132 HA -0.06 0.19 0.88 -0.75 4.49 4.75 2ewsA1 SER 132 HB2 -0.03 -0.08 0.11 -0.04 3.95 3.92 2ewsA1 SER 132 HB3 -0.02 0.01 -0.13 -0.04 3.93 3.75 2ewsA1 GLN 133 H -0.37 0.69 0.24 -0.55 8.47 8.49 2ewsA1 GLN 133 HA -0.86 0.08 0.34 -0.75 4.36 3.16 2ewsA1 GLN 133 HB2 -0.17 -0.00 -0.32 -0.04 2.15 1.61 2ewsA1 GLN 133 HB3 -0.09 0.07 0.22 -0.04 2.02 2.18 2ewsA1 GLN 133 HG2 -0.05 -0.02 0.05 -0.04 2.40 2.34 2ewsA1 GLN 133 HG3 -0.04 -0.08 0.15 -0.04 2.39 2.38 2ewsA1 GLN 133 HE21 -0.24 0.01 0.00 -0.04 6.97 6.70 2ewsA1 GLN 133 HE22 -0.26 -0.00 -0.07 -0.04 7.69 7.32 2ewsA1 ILE 134 H -0.06 0.11 -0.28 -0.55 8.25 7.47 2ewsA1 ILE 134 HA 0.07 0.11 0.84 -0.75 4.18 4.45 2ewsA1 ILE 134 HB 0.02 0.02 -0.02 -0.04 1.89 1.87 2ewsA1 ILE 134 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 2ewsA1 ILE 134 HG13 -0.02 0.21 -0.27 -0.04 1.21 1.09 2ewsA1 ILE 134 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.65 2ewsA1 ILE 134 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.72 2ewsA1 THR 135 H 0.12 0.12 0.16 -0.55 8.28 8.13 2ewsA1 THR 135 HA 0.14 0.24 0.79 -0.75 4.39 4.82 2ewsA1 THR 135 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 2ewsA1 THR 135 HG23 0.08 0.05 -0.10 -0.04 1.22 1.20 2ewsA1 ASP 136 H 0.06 0.06 0.08 -0.55 8.40 8.06 2ewsA1 ASP 136 HA 0.07 0.09 0.55 -0.75 4.63 4.59 2ewsA1 ASP 136 HB2 0.04 0.11 0.13 -0.04 2.71 2.96 2ewsA1 ASP 136 HB3 0.04 -0.00 0.17 -0.04 2.70 2.87 2ewsA1 TYR 137 H 0.18 0.19 0.22 -0.55 8.29 8.33 2ewsA1 TYR 137 HA 0.02 0.13 0.28 -0.75 4.56 4.23 2ewsA1 TYR 137 HB2 0.01 0.06 0.13 -0.04 3.06 3.22 2ewsA1 TYR 137 HB3 0.02 -0.05 0.11 -0.04 2.98 3.02 2ewsA1 TYR 137 HD2 0.02 -0.02 -0.10 -0.04 7.15 7.01 2ewsA1 TYR 137 HE2 0.03 0.04 -0.10 -0.04 6.85 6.78 2ewsA1 LYS 138 H 0.11 0.08 -0.11 -0.55 8.42 7.95 2ewsA1 LYS 138 HA -0.11 0.14 0.46 -0.75 4.32 4.06 2ewsA1 LYS 138 HB2 0.08 0.01 0.08 -0.04 1.87 2.01 2ewsA1 LYS 138 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2ewsA1 LYS 138 HG2 -0.00 0.02 -0.17 -0.04 1.46 1.27 2ewsA1 LYS 138 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 2ewsA1 LYS 138 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 2ewsA1 LYS 138 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 2ewsA1 LYS 138 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2ewsA1 LYS 138 HE3 0.02 0.03 -0.01 -0.04 2.99 3.00 2ewsA1 GLN 139 H -0.00 0.04 -0.25 -0.55 8.47 7.72 2ewsA1 GLN 139 HA -0.02 0.07 0.37 -0.75 4.36 4.03 2ewsA1 GLN 139 HB2 0.01 -0.08 0.09 -0.04 2.15 2.14 2ewsA1 GLN 139 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2ewsA1 GLN 139 HG2 0.00 0.03 -0.04 -0.04 2.40 2.34 2ewsA1 GLN 139 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2ewsA1 GLN 139 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2ewsA1 GLN 139 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 2ewsA1 LEU 140 H -0.05 0.55 -0.21 -0.55 8.37 8.11 2ewsA1 LEU 140 HA -0.04 0.03 0.29 -0.75 4.35 3.88 2ewsA1 LEU 140 HB2 -0.01 0.05 -0.15 -0.04 1.64 1.49 2ewsA1 LEU 140 HB3 -0.16 0.04 0.06 -0.04 1.64 1.54 2ewsA1 LEU 140 HG -0.05 -0.04 -0.21 -0.04 1.64 1.29 2ewsA1 LEU 140 HD13 0.02 0.04 -0.13 -0.04 0.93 0.82 2ewsA1 LEU 140 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 2ewsA1 THR 141 H -0.32 0.60 -0.04 -0.55 8.28 7.97 2ewsA1 THR 141 HA -0.17 -0.03 0.42 -0.75 4.39 3.85 2ewsA1 THR 141 HB -0.21 0.21 0.12 -0.04 4.32 4.40 2ewsA1 THR 141 HG23 -0.54 -0.01 -0.01 -0.04 1.22 0.62 2ewsA1 ASP 142 H -0.12 0.71 -0.05 -0.55 8.40 8.39 2ewsA1 ASP 142 HA -0.09 -0.03 0.42 -0.75 4.63 4.18 2ewsA1 ASP 142 HB2 -0.04 0.07 0.18 -0.04 2.71 2.88 2ewsA1 ASP 142 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 2ewsA1 MET 143 H -0.05 0.55 -0.18 -0.55 8.47 8.23 2ewsA1 MET 143 HA 0.01 -0.01 0.42 -0.75 4.52 4.19 2ewsA1 MET 143 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2ewsA1 MET 143 HB3 -0.03 0.19 0.13 -0.04 2.03 2.29 2ewsA1 MET 143 HG2 -0.00 -0.00 -0.13 -0.04 2.63 2.46 2ewsA1 MET 143 HG3 -0.00 -0.06 -0.33 -0.04 2.56 2.12 2ewsA1 MET 143 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2ewsA1 ALA 144 H -0.08 0.45 -0.18 -0.55 8.40 8.04 2ewsA1 ALA 144 HA -0.04 0.07 0.42 -0.75 4.34 4.03 2ewsA1 ALA 144 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 2ewsA1 GLN 145 H -0.19 0.43 -0.34 -0.55 8.47 7.83 2ewsA1 GLN 145 HA -0.16 -0.10 0.36 -0.75 4.36 3.71 2ewsA1 GLN 145 HB2 -0.71 0.17 0.13 -0.04 2.15 1.69 2ewsA1 GLN 145 HB3 -0.35 -0.08 0.07 -0.04 2.02 1.61 2ewsA1 GLN 145 HG2 -0.18 0.36 0.23 -0.04 2.40 2.77 2ewsA1 GLN 145 HG3 -0.17 -0.08 0.07 -0.04 2.39 2.18 2ewsA1 GLN 145 HE21 -0.08 -0.28 0.05 -0.04 6.97 6.62 2ewsA1 GLN 145 HE22 -0.12 0.62 0.11 -0.04 7.69 8.27 2ewsA1 HIS 146 H -0.26 0.30 -0.22 -0.55 8.41 7.70 2ewsA1 HIS 146 HA -0.01 0.19 0.80 -0.75 4.63 4.85 2ewsA1 HIS 146 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 2ewsA1 HIS 146 HB3 -0.01 -0.02 0.15 -0.04 3.20 3.27 2ewsA1 HIS 146 HD2 -0.01 0.02 0.03 -0.04 6.97 6.96 2ewsA1 HIS 146 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 2ewsA1 GLY 147 H -0.02 0.44 -0.33 -0.55 8.43 7.98 2ewsA1 GLY 147 HA2 0.02 -0.09 0.21 -0.51 4.01 3.65 2ewsA1 GLY 147 HA3 -0.00 0.24 0.04 -0.51 4.01 3.79 2ewsA1 ASP 148 H 0.01 0.11 0.16 -0.55 8.40 8.13 2ewsA1 ASP 148 HA 0.00 0.21 0.90 -0.75 4.63 4.99 2ewsA1 ASP 148 HB2 0.01 0.13 0.04 -0.04 2.71 2.85 2ewsA1 ASP 148 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.77 2ewsA1 ARG 149 H -0.01 0.24 0.12 -0.55 8.46 8.26 2ewsA1 ARG 149 HA -0.03 0.19 0.71 -0.75 4.34 4.45 2ewsA1 ARG 149 HB2 -0.03 0.08 0.01 -0.04 1.90 1.92 2ewsA1 ARG 149 HB3 -0.08 -0.08 0.07 -0.04 1.80 1.67 2ewsA1 ARG 149 HG2 -0.10 -0.03 -0.33 -0.04 1.67 1.18 2ewsA1 ARG 149 HG3 -0.05 0.04 -0.25 -0.04 1.67 1.37 2ewsA1 ARG 149 HD2 -0.07 0.12 -0.17 -0.04 3.22 3.06 2ewsA1 ARG 149 HD3 -0.05 0.04 -0.07 -0.04 3.22 3.10 2ewsA1 ASN 150 H 0.01 0.11 -0.08 -0.55 8.53 8.02 2ewsA1 ASN 150 HA 0.13 0.14 0.35 -0.75 4.76 4.61 2ewsA1 ASN 150 HB2 0.02 -0.03 0.06 -0.04 2.88 2.88 2ewsA1 ASN 150 HB3 0.06 0.10 -0.04 -0.04 2.79 2.87 2ewsA1 ASN 150 HD21 0.04 0.06 0.01 -0.04 7.03 7.10 2ewsA1 ASN 150 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 2ewsA1 THR 151 H -0.06 0.08 -0.33 -0.55 8.28 7.42 2ewsA1 THR 151 HA -0.81 0.23 0.55 -0.75 4.39 3.60 2ewsA1 THR 151 HB -0.35 0.05 0.06 -0.04 4.32 4.03 2ewsA1 THR 151 HG23 -0.21 -0.01 -0.05 -0.04 1.22 0.92 2ewsA1 ILE 152 H 0.01 0.31 -0.38 -0.55 8.25 7.64 2ewsA1 ILE 152 HA 0.11 0.20 0.87 -0.75 4.18 4.61 2ewsA1 ILE 152 HB -0.09 0.03 0.11 -0.04 1.89 1.91 2ewsA1 ILE 152 HG12 0.18 0.07 -0.16 -0.04 1.49 1.53 2ewsA1 ILE 152 HG13 0.17 -0.09 -0.26 -0.04 1.21 0.99 2ewsA1 ILE 152 HG23 -0.22 -0.03 -0.06 -0.04 0.93 0.57 2ewsA1 ILE 152 HD13 0.09 0.02 -0.19 -0.04 0.88 0.77 2ewsA1 ASP 153 H 0.00 0.63 0.17 -0.55 8.40 8.65 2ewsA1 ASP 153 HA -0.04 -0.11 0.87 -0.75 4.63 4.60 2ewsA1 ASP 153 HB2 -0.03 0.08 0.01 -0.04 2.71 2.73 2ewsA1 ASP 153 HB3 -0.05 0.07 -0.12 -0.04 2.70 2.55 2ewsA1 LEU 154 H 0.00 0.51 0.24 -0.55 8.37 8.58 2ewsA1 LEU 154 HA -0.26 0.20 0.69 -0.75 4.35 4.22 2ewsA1 LEU 154 HB2 0.01 0.11 -0.37 -0.04 1.64 1.34 2ewsA1 LEU 154 HB3 0.02 -0.06 0.14 -0.04 1.64 1.70 2ewsA1 LEU 154 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 2ewsA1 LEU 154 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2ewsA1 LEU 154 HD23 0.10 0.03 -0.08 -0.04 0.89 0.89 2ewsA1 LYS 155 H 0.04 0.22 0.12 -0.55 8.42 8.24 2ewsA1 LYS 155 HA -0.08 -0.05 1.08 -0.75 4.32 4.52 2ewsA1 LYS 155 HB2 -0.63 -0.08 0.00 -0.04 1.87 1.13 2ewsA1 LYS 155 HB3 -0.18 0.24 0.01 -0.04 1.79 1.82 2ewsA1 LYS 155 HG2 -0.08 -0.08 -0.37 -0.04 1.46 0.88 2ewsA1 LYS 155 HG3 -0.20 0.07 -0.19 -0.04 1.46 1.10 2ewsA1 LYS 155 HD2 -0.06 -0.06 -0.13 -0.04 1.69 1.40 2ewsA1 LYS 155 HD3 -0.18 0.04 -0.09 -0.04 1.68 1.41 2ewsA1 LYS 155 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.88 2ewsA1 LYS 155 HE3 -0.03 0.13 -0.46 -0.04 2.99 2.59 2ewsA1 VAL 156 H -0.08 0.81 0.22 -0.55 8.24 8.64 2ewsA1 VAL 156 HA -0.03 0.04 0.44 -0.75 4.13 3.83 2ewsA1 VAL 156 HB -0.05 -0.00 0.04 -0.04 2.12 2.07 2ewsA1 VAL 156 HG13 -0.02 0.04 -0.47 -0.04 0.97 0.48 2ewsA1 VAL 156 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2ewsA1 ARG 157 H -0.15 0.35 -0.02 -0.55 8.46 8.09 2ewsA1 ARG 157 HA -0.05 0.03 0.32 -0.75 4.34 3.88 2ewsA1 ARG 157 HB2 -0.27 -0.04 0.06 -0.04 1.90 1.61 2ewsA1 ARG 157 HB3 -0.14 -0.01 -0.12 -0.04 1.80 1.49 2ewsA1 ARG 157 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2ewsA1 ARG 157 HG3 -0.06 -0.14 -0.05 -0.04 1.67 1.37 2ewsA1 ARG 157 HD2 -0.04 -0.06 -0.16 -0.04 3.22 2.92 2ewsA1 ARG 157 HD3 -0.08 0.12 -0.28 -0.04 3.22 2.94 2ewsA1 HIS 158 H -0.22 0.08 -0.65 -0.55 8.41 7.07 2ewsA1 HIS 158 HA 0.04 0.08 0.56 -0.75 4.63 4.55 2ewsA1 HIS 158 HB2 -0.08 0.10 0.10 -0.04 3.26 3.34 2ewsA1 HIS 158 HB3 0.05 0.00 0.01 -0.04 3.20 3.22 2ewsA1 HIS 158 HD2 0.08 0.06 -0.13 -0.04 6.97 6.94 2ewsA1 HIS 158 HE1 -0.02 0.21 0.09 -0.04 7.75 7.99 2ewsA1 ILE 159 H 0.04 0.27 -0.08 -0.55 8.25 7.93 2ewsA1 ILE 159 HA 0.05 0.05 0.26 -0.75 4.18 3.78 2ewsA1 ILE 159 HB 0.01 0.09 0.15 -0.04 1.89 2.10 2ewsA1 ILE 159 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.44 2ewsA1 ILE 159 HG13 0.04 0.11 0.03 -0.04 1.21 1.35 2ewsA1 ILE 159 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 2ewsA1 ILE 159 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.77 2ewsA1 ILE 167 HA -0.04 0.00 0.22 -0.75 4.18 3.61 2ewsA1 PRO 168 HA -0.04 0.07 0.49 -0.51 4.44 4.45 2ewsA1 PRO 168 HB2 -0.08 -0.11 0.04 -0.04 2.28 2.09 2ewsA1 PRO 168 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 2ewsA1 PRO 168 HG2 -0.07 0.14 0.09 -0.04 2.03 2.14 2ewsA1 PRO 168 HG3 -0.05 0.07 0.07 -0.04 2.03 2.09 2ewsA1 PRO 168 HD2 -0.08 0.05 0.14 -0.04 3.68 3.74 2ewsA1 PRO 168 HD3 -0.05 0.23 0.15 -0.04 3.65 3.94 2ewsA1 GLY 169 H -0.04 0.19 0.15 -0.55 8.43 8.19 2ewsA1 GLY 169 HA2 -0.05 0.12 0.22 -0.51 4.01 3.79 2ewsA1 GLY 169 HA3 -0.04 0.07 0.29 -0.51 4.01 3.82 2ewsA1 ASP 170 H -0.05 0.05 -0.58 -0.55 8.40 7.26 2ewsA1 ASP 170 HA -0.05 0.06 0.39 -0.75 4.63 4.28 2ewsA1 ASP 170 HB2 -0.07 0.06 -0.11 -0.04 2.71 2.55 2ewsA1 ASP 170 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.66 2ewsA1 LEU 171 H -0.06 0.50 -0.43 -0.55 8.37 7.83 2ewsA1 LEU 171 HA -0.01 0.04 0.46 -0.75 4.35 4.09 2ewsA1 LEU 171 HB2 -0.04 0.12 -0.04 -0.04 1.64 1.64 2ewsA1 LEU 171 HB3 -0.00 0.05 -0.16 -0.04 1.64 1.48 2ewsA1 LEU 171 HG -0.15 -0.05 -0.04 -0.04 1.64 1.35 2ewsA1 LEU 171 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.79 2ewsA1 LEU 171 HD23 -0.36 0.00 -0.06 -0.04 0.89 0.43 2ewsA1 THR 172 H 0.27 0.15 0.10 -0.55 8.28 8.25 2ewsA1 THR 172 HA 0.00 0.03 0.55 -0.75 4.39 4.21 2ewsA1 THR 172 HB 0.06 0.01 0.04 -0.04 4.32 4.39 2ewsA1 THR 172 HG23 -0.02 -0.03 -0.38 -0.04 1.22 0.76 2ewsA1 ALA 173 H -0.01 0.31 0.36 -0.55 8.40 8.51 2ewsA1 ALA 173 HA 0.02 0.12 0.48 -0.75 4.34 4.21 2ewsA1 ALA 173 HB3 0.01 0.00 -0.13 -0.04 1.41 1.26 2ewsA1 ALA 174 H 0.01 0.53 0.10 -0.55 8.40 8.49 2ewsA1 ALA 174 HA 0.04 0.14 0.62 -0.75 4.34 4.39 2ewsA1 ALA 174 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 2ewsA1 ASN 175 H 0.05 0.22 0.06 -0.55 8.53 8.31 2ewsA1 ASN 175 HA -0.08 -0.01 0.52 -0.75 4.76 4.44 2ewsA1 ASN 175 HB2 0.19 0.04 0.07 -0.04 2.88 3.15 2ewsA1 ASN 175 HB3 -0.04 0.02 0.02 -0.04 2.79 2.75 2ewsA1 ASN 175 HD21 -0.11 0.06 -0.13 -0.04 7.03 6.82 2ewsA1 ASN 175 HD22 -0.13 -0.02 -0.09 -0.04 7.74 7.47 2ewsA1 PHE 176 H -0.28 0.08 0.10 -0.55 8.34 7.69 2ewsA1 PHE 176 HA -0.01 0.07 0.30 -0.75 4.62 4.21 2ewsA1 PHE 176 HB2 -0.03 0.27 0.08 -0.04 3.15 3.43 2ewsA1 PHE 176 HB3 -0.06 -0.01 0.19 -0.04 3.06 3.13 2ewsA1 PHE 176 HD2 -0.06 0.03 -0.21 -0.04 7.28 7.00 2ewsA1 PHE 176 HE2 -0.05 0.02 -0.08 -0.04 7.38 7.23 2ewsA1 PHE 176 HZ -0.04 -0.02 -0.29 -0.04 7.32 6.93 2ewsA1 GLY 177 H 0.07 0.21 -0.53 -0.55 8.43 7.63 2ewsA1 GLY 177 HA2 0.06 0.11 0.36 -0.51 4.01 4.02 2ewsA1 GLY 177 HA3 0.06 0.03 0.23 -0.51 4.01 3.82 2ewsA1 HIS 178 H 0.16 0.53 -0.47 -0.55 8.41 8.09 2ewsA1 HIS 178 HA 0.16 0.21 0.74 -0.75 4.63 4.98 2ewsA1 HIS 178 HB2 0.09 -0.15 -1.10 -0.04 3.26 2.05 2ewsA1 HIS 178 HB3 0.06 0.12 -0.76 -0.04 3.20 2.58 2ewsA1 HIS 178 HD2 -0.16 0.45 0.02 -0.04 6.97 7.23 2ewsA1 HIS 178 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 2ewsA1 VAL 179 H 0.11 0.25 -0.07 -0.55 8.24 7.98 2ewsA1 VAL 179 HA 0.25 0.17 0.38 -0.75 4.13 4.18 2ewsA1 VAL 179 HB -0.03 0.05 0.14 -0.04 2.12 2.25 2ewsA1 VAL 179 HG13 -0.34 -0.00 -0.13 -0.04 0.97 0.45 2ewsA1 VAL 179 HG23 -0.07 0.01 0.14 -0.04 0.95 0.98 2ewsA1 LEU 180 H -0.06 0.18 -0.25 -0.55 8.37 7.69 2ewsA1 LEU 180 HA 0.03 0.06 0.39 -0.75 4.35 4.08 2ewsA1 LEU 180 HB2 -0.20 0.05 -0.03 -0.04 1.64 1.43 2ewsA1 LEU 180 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 2ewsA1 LEU 180 HG -0.05 -0.01 0.00 -0.04 1.64 1.54 2ewsA1 LEU 180 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 2ewsA1 LEU 180 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2ewsA1 HIS 181 H 0.10 0.57 -0.81 -0.55 8.41 7.74 2ewsA1 HIS 181 HA -0.08 0.14 0.87 -0.75 4.63 4.81 2ewsA1 HIS 181 HB2 -0.11 0.23 0.05 -0.04 3.26 3.40 2ewsA1 HIS 181 HB3 -0.33 -0.06 0.13 -0.04 3.20 2.89 2ewsA1 HIS 181 HD2 0.00 0.07 -0.11 -0.04 6.97 6.89 2ewsA1 HIS 181 HE1 0.14 -0.00 -0.02 -0.04 7.75 7.82 2ewsA1 HIS 182 H 0.23 0.59 0.02 -0.55 8.41 8.71 2ewsA1 HIS 182 HA -0.02 0.15 0.86 -0.75 4.63 4.86 2ewsA1 HIS 182 HB2 0.11 0.14 0.16 -0.04 3.26 3.63 2ewsA1 HIS 182 HB3 -0.12 -0.18 0.24 -0.04 3.20 3.10 2ewsA1 HIS 182 HD2 -0.11 -0.08 0.01 -0.04 6.97 6.74 2ewsA1 HIS 182 HE1 -1.64 -0.02 -0.07 -0.04 7.75 5.97 2ewsA1 LEU 183 H 0.08 0.22 -0.08 -0.55 8.37 8.04 2ewsA1 LEU 183 HA 0.24 0.10 0.41 -0.75 4.35 4.35 2ewsA1 LEU 183 HB2 0.05 0.00 0.01 -0.04 1.64 1.66 2ewsA1 LEU 183 HB3 0.08 0.01 0.12 -0.04 1.64 1.81 2ewsA1 LEU 183 HG 0.10 -0.01 0.01 -0.04 1.64 1.69 2ewsA1 LEU 183 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2ewsA1 LEU 183 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.96 2ewsA1 ASP 184 H -0.01 -0.07 -0.75 -0.55 8.40 7.03 2ewsA1 ASP 184 HA -0.03 0.13 0.60 -0.75 4.63 4.58 2ewsA1 ASP 184 HB2 -0.04 -0.00 -0.00 -0.04 2.71 2.63 2ewsA1 ASP 184 HB3 -0.03 -0.00 0.00 -0.04 2.70 2.63 2ewsA1 ALA 185 H -0.14 0.33 -0.12 -0.55 8.40 7.92 2ewsA1 ALA 185 HA -0.17 0.02 0.37 -0.75 4.34 3.81 2ewsA1 ALA 185 HB3 -0.41 0.01 0.08 -0.04 1.41 1.04 2ewsA1 ASP 186 H -0.22 0.11 0.08 -0.55 8.40 7.82 2ewsA1 ASP 186 HA -0.15 0.24 0.80 -0.75 4.63 4.77 2ewsA1 ASP 186 HB2 -0.08 0.07 0.06 -0.04 2.71 2.72 2ewsA1 ASP 186 HB3 -0.08 -0.08 0.24 -0.04 2.70 2.74 2ewsA1 PHE 187 H -0.18 0.33 -0.08 -0.55 8.34 7.86 2ewsA1 PHE 187 HA 0.00 -0.01 0.48 -0.75 4.62 4.34 2ewsA1 PHE 187 HB2 0.01 0.05 0.17 -0.04 3.15 3.33 2ewsA1 PHE 187 HB3 0.02 -0.01 0.06 -0.04 3.06 3.08 2ewsA1 PHE 187 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.17 2ewsA1 PHE 187 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 2ewsA1 PHE 187 HZ 0.06 0.10 -0.07 -0.04 7.32 7.37 2ewsA1 THR 188 H 0.05 0.34 0.33 -0.55 8.28 8.45 2ewsA1 THR 188 HA 0.04 0.20 0.45 -0.75 4.39 4.32 2ewsA1 THR 188 HB 0.02 0.01 0.14 -0.04 4.32 4.45 2ewsA1 THR 188 HG23 -0.01 0.13 0.10 -0.04 1.22 1.41 2ewsA1 PRO 189 HA 0.02 0.18 0.42 -0.51 4.44 4.54 2ewsA1 PRO 189 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 2ewsA1 PRO 189 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2ewsA1 PRO 189 HG2 0.00 0.06 0.13 -0.04 2.03 2.18 2ewsA1 PRO 189 HG3 0.01 0.16 0.16 -0.04 2.03 2.32 2ewsA1 PRO 189 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 2ewsA1 PRO 189 HD3 0.02 0.21 0.26 -0.04 3.65 4.10 2ewsA1 SER 190 H 0.02 0.13 -0.21 -0.55 8.46 7.85 2ewsA1 SER 190 HA 0.00 0.11 0.19 -0.75 4.49 4.04 2ewsA1 SER 190 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 2ewsA1 SER 190 HB3 0.03 -0.06 0.00 -0.04 3.93 3.85 2ewsA1 ASN 191 H 0.03 0.15 -0.22 -0.55 8.53 7.95 2ewsA1 ASN 191 HA 0.01 -0.06 0.45 -0.75 4.76 4.41 2ewsA1 ASN 191 HB2 0.08 0.08 0.18 -0.04 2.88 3.18 2ewsA1 ASN 191 HB3 0.06 0.09 0.09 -0.04 2.79 2.99 2ewsA1 ASN 191 HD21 -0.01 0.02 0.13 -0.04 7.03 7.13 2ewsA1 ASN 191 HD22 0.01 0.06 0.17 -0.04 7.74 7.93 2ewsA1 LYS 192 H 0.06 0.64 -0.10 -0.55 8.42 8.46 2ewsA1 LYS 192 HA 0.08 -0.01 0.37 -0.75 4.32 4.00 2ewsA1 LYS 192 HB2 0.05 0.13 0.07 -0.04 1.87 2.07 2ewsA1 LYS 192 HB3 0.07 -0.03 -0.04 -0.04 1.79 1.75 2ewsA1 LYS 192 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.42 2ewsA1 LYS 192 HG3 0.13 -0.12 -0.08 -0.04 1.46 1.35 2ewsA1 LYS 192 HD2 0.13 0.04 -0.07 -0.04 1.69 1.75 2ewsA1 LYS 192 HD3 0.08 0.01 -0.38 -0.04 1.68 1.35 2ewsA1 LYS 192 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 2ewsA1 LYS 192 HE3 0.00 -0.12 0.03 -0.04 2.99 2.87 2ewsA1 LEU 193 H 0.02 0.61 -0.19 -0.55 8.37 8.27 2ewsA1 LEU 193 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2ewsA1 LEU 193 HB2 -0.01 0.12 0.09 -0.04 1.64 1.81 2ewsA1 LEU 193 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.51 2ewsA1 LEU 193 HG 0.00 0.16 0.05 -0.04 1.64 1.81 2ewsA1 LEU 193 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2ewsA1 LEU 193 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2ewsA1 ALA 194 H -0.01 0.44 -0.28 -0.55 8.40 8.00 2ewsA1 ALA 194 HA -0.04 0.01 0.40 -0.75 4.34 3.95 2ewsA1 ALA 194 HB3 -0.03 0.08 0.00 -0.04 1.41 1.42 2ewsA1 ALA 195 H -0.06 0.51 -0.29 -0.55 8.40 8.02 2ewsA1 ALA 195 HA -0.22 -0.01 0.46 -0.75 4.34 3.81 2ewsA1 ALA 195 HB3 -0.51 0.04 0.07 -0.04 1.41 0.97 2ewsA1 VAL 196 H 0.05 0.45 -0.25 -0.55 8.24 7.95 2ewsA1 VAL 196 HA 0.26 0.01 0.37 -0.75 4.13 4.01 2ewsA1 VAL 196 HB 0.04 0.17 0.17 -0.04 2.12 2.47 2ewsA1 VAL 196 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 2ewsA1 VAL 196 HG23 0.13 0.08 -0.07 -0.04 0.95 1.05 2ewsA1 ILE 197 H -0.01 0.70 -0.08 -0.55 8.25 8.31 2ewsA1 ILE 197 HA -0.04 -0.05 0.35 -0.75 4.18 3.68 2ewsA1 ILE 197 HB -0.05 0.18 0.09 -0.04 1.89 2.07 2ewsA1 ILE 197 HG12 -0.04 -0.08 -0.01 -0.04 1.49 1.32 2ewsA1 ILE 197 HG13 -0.03 0.15 0.06 -0.04 1.21 1.34 2ewsA1 ILE 197 HG23 -0.06 -0.04 -0.20 -0.04 0.93 0.59 2ewsA1 ILE 197 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 2ewsA1 GLY 198 H -0.07 0.50 -0.40 -0.55 8.43 7.91 2ewsA1 GLY 198 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.75 2ewsA1 GLY 198 HA3 -0.12 0.06 0.29 -0.51 4.01 3.73 2ewsA1 VAL 199 H -0.04 0.63 -0.08 -0.55 8.24 8.20 2ewsA1 VAL 199 HA -0.07 0.02 0.39 -0.75 4.13 3.72 2ewsA1 VAL 199 HB 0.11 -0.01 0.09 -0.04 2.12 2.27 2ewsA1 VAL 199 HG13 0.16 0.05 0.04 -0.04 0.97 1.18 2ewsA1 VAL 199 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.92 2ewsA1 VAL 200 H -0.01 0.57 -0.19 -0.55 8.24 8.05 2ewsA1 VAL 200 HA -0.02 -0.02 0.34 -0.75 4.13 3.68 2ewsA1 VAL 200 HB -0.05 0.09 0.05 -0.04 2.12 2.18 2ewsA1 VAL 200 HG13 -0.05 -0.04 -0.32 -0.04 0.97 0.52 2ewsA1 VAL 200 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 2ewsA1 GLY 201 H -0.08 0.70 -0.14 -0.55 8.43 8.37 2ewsA1 GLY 201 HA2 -0.07 -0.04 0.32 -0.51 4.01 3.71 2ewsA1 GLY 201 HA3 -0.09 0.09 0.26 -0.51 4.01 3.76 2ewsA1 GLU 202 H -0.19 0.66 -0.15 -0.55 8.60 8.37 2ewsA1 GLU 202 HA -0.43 0.04 0.39 -0.75 4.29 3.54 2ewsA1 GLU 202 HB2 -0.25 0.02 0.12 -0.04 2.09 1.93 2ewsA1 GLU 202 HB3 -0.51 -0.01 -0.01 -0.04 1.99 1.42 2ewsA1 GLU 202 HG2 -1.40 -0.01 0.00 -0.04 2.34 0.89 2ewsA1 GLU 202 HG3 -0.40 0.20 0.07 -0.04 2.34 2.17 2ewsA1 VAL 203 H -0.07 0.67 -0.10 -0.55 8.24 8.19 2ewsA1 VAL 203 HA 0.00 0.04 0.41 -0.75 4.13 3.83 2ewsA1 VAL 203 HB -0.01 0.07 0.15 -0.04 2.12 2.29 2ewsA1 VAL 203 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.80 2ewsA1 VAL 203 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 2ewsA1 VAL 204 H 0.00 0.60 -0.17 -0.55 8.24 8.12 2ewsA1 VAL 204 HA 0.07 -0.04 0.33 -0.75 4.13 3.74 2ewsA1 VAL 204 HB 0.04 0.18 0.12 -0.04 2.12 2.42 2ewsA1 VAL 204 HG13 0.24 -0.03 -0.21 -0.04 0.97 0.93 2ewsA1 VAL 204 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2ewsA1 THR 205 H 0.05 0.62 -0.17 -0.55 8.28 8.23 2ewsA1 THR 205 HA 0.27 -0.04 0.33 -0.75 4.39 4.20 2ewsA1 THR 205 HB 0.14 0.09 0.10 -0.04 4.32 4.60 2ewsA1 THR 205 HG23 0.27 -0.02 -0.26 -0.04 1.22 1.16 2ewsA1 THR 206 H 0.09 0.75 -0.13 -0.55 8.28 8.44 2ewsA1 THR 206 HA 0.13 0.04 0.32 -0.75 4.39 4.13 2ewsA1 THR 206 HB 0.07 0.02 0.11 -0.04 4.32 4.48 2ewsA1 THR 206 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2ewsA1 MET 207 H 0.07 0.58 -0.22 -0.55 8.47 8.36 2ewsA1 MET 207 HA 0.05 0.04 0.48 -0.75 4.52 4.33 2ewsA1 MET 207 HB2 0.06 0.13 0.13 -0.04 2.15 2.43 2ewsA1 MET 207 HB3 0.03 -0.09 -0.08 -0.04 2.03 1.85 2ewsA1 MET 207 HG2 0.03 0.06 0.01 -0.04 2.63 2.70 2ewsA1 MET 207 HG3 0.02 -0.10 -0.05 -0.04 2.56 2.39 2ewsA1 MET 207 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2ewsA1 ALA 208 H 0.11 0.64 -0.13 -0.55 8.40 8.48 2ewsA1 ALA 208 HA 0.06 -0.08 0.30 -0.75 4.34 3.87 2ewsA1 ALA 208 HB3 0.14 0.01 0.01 -0.04 1.41 1.52 2ewsA1 ILE 209 H 0.11 0.74 -0.06 -0.55 8.25 8.50 2ewsA1 ILE 209 HA 0.08 0.04 0.40 -0.75 4.18 3.94 2ewsA1 ILE 209 HB 0.06 0.09 0.03 -0.04 1.89 2.02 2ewsA1 ILE 209 HG12 0.09 -0.05 -0.06 -0.04 1.49 1.44 2ewsA1 ILE 209 HG13 0.10 0.09 0.11 -0.04 1.21 1.47 2ewsA1 ILE 209 HG23 0.11 0.01 -0.06 -0.04 0.93 0.95 2ewsA1 ILE 209 HD13 0.05 0.01 -0.23 -0.04 0.88 0.67 2ewsA1 THR 210 H 0.06 0.34 -0.49 -0.55 8.28 7.64 2ewsA1 THR 210 HA 0.02 0.07 0.48 -0.75 4.39 4.20 2ewsA1 THR 210 HB 0.04 0.10 0.22 -0.04 4.32 4.64 2ewsA1 THR 210 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2ewsA1 VAL 211 H 0.06 0.53 -0.00 -0.55 8.24 8.27 2ewsA1 VAL 211 HA 0.10 0.03 0.45 -0.75 4.13 3.95 2ewsA1 VAL 211 HB 0.21 -0.06 -0.04 -0.04 2.12 2.19 2ewsA1 VAL 211 HG13 0.09 0.00 -0.02 -0.04 0.97 1.01 2ewsA1 VAL 211 HG23 0.04 0.07 -0.02 -0.04 0.95 1.00 2ewsA1 ALA 212 H 0.07 0.47 -0.36 -0.55 8.40 8.03 2ewsA1 ALA 212 HA 0.09 -0.07 0.32 -0.75 4.34 3.93 2ewsA1 ALA 212 HB3 0.07 0.08 0.01 -0.04 1.41 1.54 2ewsA1 ARG 213 H 0.02 0.46 -0.26 -0.55 8.46 8.12 2ewsA1 ARG 213 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2ewsA1 ARG 213 HB2 -0.00 0.10 0.17 -0.04 1.90 2.12 2ewsA1 ARG 213 HB3 -0.02 0.10 0.22 -0.04 1.80 2.05 2ewsA1 ARG 213 HG2 -0.05 -0.03 -0.17 -0.04 1.67 1.38 2ewsA1 ARG 213 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2ewsA1 ARG 213 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 2ewsA1 ARG 213 HD3 -0.01 0.04 0.03 -0.04 3.22 3.23 2ewsA1 GLU 214 H -0.07 0.52 -0.05 -0.55 8.60 8.46 2ewsA1 GLU 214 HA -0.23 -0.00 0.40 -0.75 4.29 3.70 2ewsA1 GLU 214 HB2 -0.18 0.01 0.12 -0.04 2.09 2.00 2ewsA1 GLU 214 HB3 -0.26 0.04 0.17 -0.04 1.99 1.90 2ewsA1 GLU 214 HG2 -1.28 0.01 -0.20 -0.04 2.34 0.82 2ewsA1 GLU 214 HG3 -0.41 -0.03 0.05 -0.04 2.34 1.91 2ewsA1 PHE 215 H -0.07 0.64 -0.25 -0.55 8.34 8.11 2ewsA1 PHE 215 HA -0.29 0.13 0.76 -0.75 4.62 4.46 2ewsA1 PHE 215 HB2 -0.61 0.05 0.02 -0.04 3.15 2.57 2ewsA1 PHE 215 HB3 -1.55 -0.07 0.10 -0.04 3.06 1.49 2ewsA1 PHE 215 HD2 -0.27 0.16 0.01 -0.04 7.28 7.14 2ewsA1 PHE 215 HE2 -0.07 -0.02 -0.02 -0.04 7.38 7.23 2ewsA1 PHE 215 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.19 2ewsA1 LYS 216 H -0.11 0.40 -0.65 -0.55 8.42 7.50 2ewsA1 LYS 216 HA -0.02 0.09 0.36 -0.75 4.32 3.99 2ewsA1 LYS 216 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2ewsA1 LYS 216 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 2ewsA1 LYS 216 HG2 -0.09 0.25 -0.01 -0.04 1.46 1.58 2ewsA1 LYS 216 HG3 -0.10 -0.03 -0.25 -0.04 1.46 1.04 2ewsA1 LYS 216 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.55 2ewsA1 LYS 216 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 2ewsA1 LYS 216 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2ewsA1 LYS 216 HE3 -0.05 0.08 0.03 -0.04 2.99 3.01 2ewsA1 THR 217 H 0.03 0.82 0.09 -0.55 8.28 8.68 2ewsA1 THR 217 HA 0.10 0.11 0.76 -0.75 4.39 4.60 2ewsA1 THR 217 HB 0.22 0.13 -0.18 -0.04 4.32 4.44 2ewsA1 THR 217 HG23 0.15 -0.01 -0.16 -0.04 1.22 1.17 2ewsA1 GLU 218 H 0.10 0.12 0.14 -0.55 8.60 8.42 2ewsA1 GLU 218 HA 0.08 0.29 0.91 -0.75 4.29 4.81 2ewsA1 GLU 218 HB2 0.06 0.08 0.23 -0.04 2.09 2.42 2ewsA1 GLU 218 HB3 0.06 0.06 -0.00 -0.04 1.99 2.06 2ewsA1 GLU 218 HG2 0.09 -0.06 0.06 -0.04 2.34 2.39 2ewsA1 GLU 218 HG3 0.10 -0.04 -0.09 -0.04 2.34 2.26 2ewsA1 ASN 219 H 0.15 0.03 0.03 -0.55 8.53 8.20 2ewsA1 ASN 219 HA 0.23 0.27 0.88 -0.75 4.76 5.39 2ewsA1 ASN 219 HB2 0.22 0.05 0.28 -0.04 2.88 3.39 2ewsA1 ASN 219 HB3 0.10 0.00 0.04 -0.04 2.79 2.89 2ewsA1 ASN 219 HD21 0.12 -0.04 0.10 -0.04 7.03 7.16 2ewsA1 ASN 219 HD22 0.16 0.47 0.23 -0.04 7.74 8.56 2ewsA1 ILE 220 H 0.20 0.76 0.29 -0.55 8.25 8.95 2ewsA1 ILE 220 HA 0.03 0.23 0.99 -0.75 4.18 4.67 2ewsA1 ILE 220 HB 0.03 -0.01 -0.05 -0.04 1.89 1.82 2ewsA1 ILE 220 HG12 0.06 0.06 -0.30 -0.04 1.49 1.27 2ewsA1 ILE 220 HG13 0.09 0.02 -0.71 -0.04 1.21 0.57 2ewsA1 ILE 220 HG23 -0.47 -0.04 -0.24 -0.04 0.93 0.14 2ewsA1 ILE 220 HD13 0.10 -0.01 -0.32 -0.04 0.88 0.60 2ewsA1 VAL 221 H -0.05 0.85 0.38 -0.55 8.24 8.87 2ewsA1 VAL 221 HA -0.08 0.22 0.98 -0.75 4.13 4.49 2ewsA1 VAL 221 HB -0.16 -0.10 0.07 -0.04 2.12 1.89 2ewsA1 VAL 221 HG13 -0.28 0.00 -0.18 -0.04 0.97 0.47 2ewsA1 VAL 221 HG23 -0.71 0.02 -0.17 -0.04 0.95 0.05 2ewsA1 TYR 222 H 0.05 0.70 0.35 -0.55 8.29 8.84 2ewsA1 TYR 222 HA 0.13 0.17 1.14 -0.75 4.56 5.25 2ewsA1 TYR 222 HB2 -0.10 -0.01 0.12 -0.04 3.06 3.03 2ewsA1 TYR 222 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.92 2ewsA1 TYR 222 HD2 0.16 -0.01 -0.07 -0.04 7.15 7.19 2ewsA1 TYR 222 HE2 0.11 0.03 -0.16 -0.04 6.85 6.78 2ewsA1 ILE 223 H 0.27 0.66 0.38 -0.55 8.25 9.02 2ewsA1 ILE 223 HA 0.00 0.16 0.76 -0.75 4.18 4.35 2ewsA1 ILE 223 HB -0.02 -0.11 -0.05 -0.04 1.89 1.67 2ewsA1 ILE 223 HG12 0.11 0.11 -0.23 -0.04 1.49 1.44 2ewsA1 ILE 223 HG13 0.12 -0.16 -0.24 -0.04 1.21 0.89 2ewsA1 ILE 223 HG23 -0.15 0.01 -0.24 -0.04 0.93 0.52 2ewsA1 ILE 223 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.61 2ewsA1 GLY 224 H 0.05 0.09 -0.12 -0.55 8.43 7.90 2ewsA1 GLY 224 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.77 2ewsA1 GLY 224 HA3 0.09 0.27 0.72 -0.51 4.01 4.59 2ewsA1 SER 225 H -0.15 0.11 0.17 -0.55 8.46 8.04 2ewsA1 SER 225 HA -0.72 0.09 0.49 -0.75 4.49 3.59 2ewsA1 SER 225 HB2 -0.24 -0.00 0.06 -0.04 3.95 3.72 2ewsA1 SER 225 HB3 -0.42 0.07 0.10 -0.04 3.93 3.63 2ewsA1 SER 226 H -0.14 0.35 -0.16 -0.55 8.46 7.97 2ewsA1 SER 226 HA -0.06 0.05 0.32 -0.75 4.49 4.04 2ewsA1 SER 226 HB2 -0.42 0.09 0.00 -0.04 3.95 3.58 2ewsA1 SER 226 HB3 -0.22 0.00 -0.01 -0.04 3.93 3.66 2ewsA1 PHE 227 H 0.09 0.19 -0.54 -0.55 8.34 7.53 2ewsA1 PHE 227 HA 0.06 0.14 0.52 -0.75 4.62 4.58 2ewsA1 PHE 227 HB2 0.31 0.01 -0.05 -0.04 3.15 3.39 2ewsA1 PHE 227 HB3 0.07 -0.01 0.03 -0.04 3.06 3.11 2ewsA1 PHE 227 HD2 0.06 0.06 -0.18 -0.04 7.28 7.18 2ewsA1 PHE 227 HE2 0.03 0.15 -0.15 -0.04 7.38 7.37 2ewsA1 PHE 227 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 2ewsA1 HIS 228 H 0.20 0.57 -0.27 -0.55 8.41 8.36 2ewsA1 HIS 228 HA 0.17 -0.04 0.40 -0.75 4.63 4.40 2ewsA1 HIS 228 HB2 0.09 0.18 0.15 -0.04 3.26 3.64 2ewsA1 HIS 228 HB3 0.14 -0.01 -0.06 -0.04 3.20 3.23 2ewsA1 HIS 228 HD2 0.20 0.00 -0.10 -0.04 6.97 7.03 2ewsA1 HIS 228 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.59 2ewsA1 ASN 229 H 0.14 0.12 0.17 -0.55 8.53 8.40 2ewsA1 ASN 229 HA 0.05 0.01 0.31 -0.75 4.76 4.38 2ewsA1 ASN 229 HB2 0.15 -0.07 -0.12 -0.04 2.88 2.79 2ewsA1 ASN 229 HB3 0.11 0.17 0.12 -0.04 2.79 3.14 2ewsA1 ASN 229 HD21 -0.05 0.05 0.12 -0.04 7.03 7.11 2ewsA1 ASN 229 HD22 -0.14 0.01 0.15 -0.04 7.74 7.71 2ewsA1 ASN 230 H 0.10 0.39 -0.39 -0.55 8.53 8.09 2ewsA1 ASN 230 HA -0.04 0.17 0.77 -0.75 4.76 4.90 2ewsA1 ASN 230 HB2 0.03 0.18 -0.34 -0.04 2.88 2.70 2ewsA1 ASN 230 HB3 0.06 0.02 0.06 -0.04 2.79 2.88 2ewsA1 ASN 230 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 2ewsA1 ASN 230 HD22 -0.04 0.10 -0.03 -0.04 7.74 7.74 2ewsA1 ALA 231 H -0.04 0.24 -0.02 -0.55 8.40 8.03 2ewsA1 ALA 231 HA -0.06 0.09 0.44 -0.75 4.34 4.06 2ewsA1 ALA 231 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 2ewsA1 LEU 232 H -0.06 0.13 -0.11 -0.55 8.37 7.79 2ewsA1 LEU 232 HA -0.04 0.10 0.35 -0.75 4.35 4.00 2ewsA1 LEU 232 HB2 -0.07 0.11 0.08 -0.04 1.64 1.72 2ewsA1 LEU 232 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.49 2ewsA1 LEU 232 HG -0.05 -0.06 -0.25 -0.04 1.64 1.25 2ewsA1 LEU 232 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 2ewsA1 LEU 232 HD23 -0.06 0.05 -0.06 -0.04 0.89 0.78 2ewsA1 LEU 233 H -0.02 0.13 -0.30 -0.55 8.37 7.64 2ewsA1 LEU 233 HA -0.03 0.05 0.27 -0.75 4.35 3.88 2ewsA1 LEU 233 HB2 -0.07 -0.01 0.03 -0.04 1.64 1.56 2ewsA1 LEU 233 HB3 0.02 0.14 0.02 -0.04 1.64 1.78 2ewsA1 LEU 233 HG -0.10 -0.01 -0.29 -0.04 1.64 1.20 2ewsA1 LEU 233 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 2ewsA1 LEU 233 HD23 -0.56 -0.01 -0.27 -0.04 0.89 0.01 2ewsA1 ARG 234 H 0.07 0.35 -0.25 -0.55 8.46 8.07 2ewsA1 ARG 234 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 2ewsA1 ARG 234 HB2 -0.25 -0.03 0.10 -0.04 1.90 1.69 2ewsA1 ARG 234 HB3 -0.16 0.17 0.17 -0.04 1.80 1.94 2ewsA1 ARG 234 HG2 -0.25 0.02 -0.21 -0.04 1.67 1.20 2ewsA1 ARG 234 HG3 -0.58 -0.06 0.01 -0.04 1.67 1.01 2ewsA1 ARG 234 HD2 -1.19 -0.05 -0.02 -0.04 3.22 1.92 2ewsA1 ARG 234 HD3 -0.35 0.03 -0.01 -0.04 3.22 2.84 2ewsA1 LYS 235 H -0.05 0.53 -0.08 -0.55 8.42 8.27 2ewsA1 LYS 235 HA -0.05 0.01 0.42 -0.75 4.32 3.95 2ewsA1 LYS 235 HB2 -0.04 0.00 0.07 -0.04 1.87 1.86 2ewsA1 LYS 235 HB3 -0.03 0.08 0.14 -0.04 1.79 1.93 2ewsA1 LYS 235 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 2ewsA1 LYS 235 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.25 2ewsA1 LYS 235 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.65 2ewsA1 LYS 235 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2ewsA1 LYS 235 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ewsA1 LYS 235 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2ewsA1 VAL 236 H -0.03 0.73 -0.06 -0.55 8.24 8.33 2ewsA1 VAL 236 HA -0.01 0.01 0.35 -0.75 4.13 3.73 2ewsA1 VAL 236 HB -0.05 0.08 0.12 -0.04 2.12 2.23 2ewsA1 VAL 236 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 2ewsA1 VAL 236 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.82 2ewsA1 VAL 237 H -0.04 0.51 -0.14 -0.55 8.24 8.02 2ewsA1 VAL 237 HA -0.04 0.04 0.32 -0.75 4.13 3.69 2ewsA1 VAL 237 HB -0.66 -0.03 -0.04 -0.04 2.12 1.35 2ewsA1 VAL 237 HG13 -0.06 0.05 0.04 -0.04 0.97 0.96 2ewsA1 VAL 237 HG23 -0.17 0.03 0.09 -0.04 0.95 0.86 2ewsA1 GLU 238 H -0.09 0.64 -0.05 -0.55 8.60 8.55 2ewsA1 GLU 238 HA 0.00 0.00 0.40 -0.75 4.29 3.94 2ewsA1 GLU 238 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 2ewsA1 GLU 238 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 2ewsA1 GLU 238 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.16 2ewsA1 GLU 238 HG3 -0.12 0.28 0.11 -0.04 2.34 2.57 2ewsA1 ASP 239 H 0.00 0.60 -0.07 -0.55 8.40 8.39 2ewsA1 ASP 239 HA 0.01 0.02 0.42 -0.75 4.63 4.32 2ewsA1 ASP 239 HB2 0.05 0.12 0.16 -0.04 2.71 3.00 2ewsA1 ASP 239 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.63 2ewsA1 TYR 240 H 0.17 0.65 -0.06 -0.55 8.29 8.50 2ewsA1 TYR 240 HA -0.00 -0.02 0.35 -0.75 4.56 4.14 2ewsA1 TYR 240 HB2 -0.01 0.25 0.12 -0.04 3.06 3.38 2ewsA1 TYR 240 HB3 0.01 0.00 -0.07 -0.04 2.98 2.89 2ewsA1 TYR 240 HD2 0.00 0.02 -0.05 -0.04 7.15 7.09 2ewsA1 TYR 240 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2ewsA1 THR 241 H 0.12 0.58 -0.32 -0.55 8.28 8.12 2ewsA1 THR 241 HA 0.13 -0.02 0.33 -0.75 4.39 4.07 2ewsA1 THR 241 HB 0.12 0.14 0.12 -0.04 4.32 4.65 2ewsA1 THR 241 HG23 0.16 0.01 -0.34 -0.04 1.22 1.01 2ewsA1 VAL 242 H 0.03 0.48 -0.09 -0.55 8.24 8.11 2ewsA1 VAL 242 HA 0.00 0.22 0.55 -0.75 4.13 4.15 2ewsA1 VAL 242 HB -0.01 0.07 0.25 -0.04 2.12 2.39 2ewsA1 VAL 242 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 2ewsA1 VAL 242 HG23 -0.01 0.03 0.11 -0.04 0.95 1.03 2ewsA1 LEU 243 H -0.05 0.64 0.01 -0.55 8.37 8.43 2ewsA1 LEU 243 HA -0.08 -0.03 0.35 -0.75 4.35 3.84 2ewsA1 LEU 243 HB2 -0.28 0.08 0.17 -0.04 1.64 1.56 2ewsA1 LEU 243 HB3 -0.26 -0.04 -0.06 -0.04 1.64 1.24 2ewsA1 LEU 243 HG -0.09 0.07 -0.04 -0.04 1.64 1.54 2ewsA1 LEU 243 HD13 -0.22 -0.03 -0.17 -0.04 0.93 0.47 2ewsA1 LEU 243 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.76 2ewsA1 ARG 244 H -0.09 0.61 -0.22 -0.55 8.46 8.22 2ewsA1 ARG 244 HA -0.07 0.05 0.55 -0.75 4.34 4.12 2ewsA1 ARG 244 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2ewsA1 ARG 244 HB3 0.01 -0.04 0.14 -0.04 1.80 1.87 2ewsA1 ARG 244 HG2 -0.26 -0.04 -0.04 -0.04 1.67 1.30 2ewsA1 ARG 244 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 2ewsA1 ARG 244 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2ewsA1 ARG 244 HD3 -0.07 0.06 -0.01 -0.04 3.22 3.16 2ewsA1 GLY 245 H -0.02 0.54 -0.78 -0.55 8.43 7.63 2ewsA1 GLY 245 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2ewsA1 GLY 245 HA3 0.00 -0.04 0.40 -0.51 4.01 3.86 2ewsA1 CYS 246 H 0.03 0.64 0.13 -0.55 8.50 8.75 2ewsA1 CYS 246 HA 0.05 0.13 0.95 -0.75 4.58 4.96 2ewsA1 CYS 246 HB2 0.08 -0.07 -0.11 -0.04 2.97 2.83 2ewsA1 CYS 246 HB3 0.09 0.09 -0.01 -0.04 2.97 3.10 2ewsA1 LYS 247 H 0.09 0.84 0.33 -0.55 8.42 9.12 2ewsA1 LYS 247 HA -0.03 0.21 0.90 -0.75 4.32 4.65 2ewsA1 LYS 247 HB2 0.18 -0.09 0.12 -0.04 1.87 2.04 2ewsA1 LYS 247 HB3 -0.09 0.02 0.02 -0.04 1.79 1.69 2ewsA1 LYS 247 HG2 0.01 0.02 -0.06 -0.04 1.46 1.38 2ewsA1 LYS 247 HG3 0.04 0.00 -0.24 -0.04 1.46 1.23 2ewsA1 LYS 247 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 2ewsA1 LYS 247 HD3 0.12 -0.06 -0.06 -0.04 1.68 1.64 2ewsA1 LYS 247 HE2 0.17 -0.02 -0.03 -0.04 2.99 3.07 2ewsA1 LYS 247 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 2ewsA1 PRO 248 HA 0.14 0.29 0.81 -0.51 4.44 5.17 2ewsA1 PRO 248 HB2 0.15 -0.09 -0.03 -0.04 2.28 2.27 2ewsA1 PRO 248 HB3 0.23 0.04 0.02 -0.04 2.02 2.28 2ewsA1 PRO 248 HG2 -0.08 -0.04 0.12 -0.04 2.03 1.99 2ewsA1 PRO 248 HG3 0.00 0.14 0.15 -0.04 2.03 2.29 2ewsA1 PRO 248 HD2 -0.10 0.06 0.28 -0.04 3.68 3.88 2ewsA1 PRO 248 HD3 0.01 0.33 0.08 -0.04 3.65 4.04 2ewsA1 TYR 249 H 0.19 0.48 0.34 -0.55 8.29 8.75 2ewsA1 TYR 249 HA -0.09 0.18 0.89 -0.75 4.56 4.79 2ewsA1 TYR 249 HB2 -0.24 -0.08 0.07 -0.04 3.06 2.76 2ewsA1 TYR 249 HB3 -0.41 0.03 -0.06 -0.04 2.98 2.50 2ewsA1 TYR 249 HD2 -0.53 0.02 -0.16 -0.04 7.15 6.44 2ewsA1 TYR 249 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 2ewsA1 TYR 250 H 0.10 0.21 0.13 -0.55 8.29 8.18 2ewsA1 TYR 250 HA -0.10 0.14 0.87 -0.75 4.56 4.72 2ewsA1 TYR 250 HB2 -0.14 0.01 0.05 -0.04 3.06 2.94 2ewsA1 TYR 250 HB3 -0.07 0.03 0.06 -0.04 2.98 2.95 2ewsA1 TYR 250 HD2 -0.36 0.02 -0.10 -0.04 7.15 6.67 2ewsA1 TYR 250 HE2 -0.41 -0.06 -0.10 -0.04 6.85 6.24 2ewsA1 VAL 251 H -0.88 0.26 0.20 -0.55 8.24 7.28 2ewsA1 VAL 251 HA -0.17 0.27 0.92 -0.75 4.13 4.40 2ewsA1 VAL 251 HB -0.30 -0.17 0.09 -0.04 2.12 1.70 2ewsA1 VAL 251 HG13 -0.14 0.07 -0.25 -0.04 0.97 0.61 2ewsA1 VAL 251 HG23 -0.21 0.04 -0.21 -0.04 0.95 0.53 2ewsA1 GLU 252 H -0.09 0.28 0.07 -0.55 8.60 8.32 2ewsA1 GLU 252 HA -0.04 -0.02 0.45 -0.75 4.29 3.93 2ewsA1 GLU 252 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 2ewsA1 GLU 252 HB3 -0.05 -0.00 -0.00 -0.04 1.99 1.89 2ewsA1 GLU 252 HG2 0.05 0.06 0.04 -0.04 2.34 2.44 2ewsA1 GLU 252 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2ewsA1 ASN 253 H -0.02 0.12 0.18 -0.55 8.53 8.26 2ewsA1 ASN 253 HA 0.10 -0.06 0.31 -0.75 4.76 4.35 2ewsA1 ASN 253 HB2 -0.40 0.32 -0.10 -0.04 2.88 2.67 2ewsA1 ASN 253 HB3 -0.85 -0.07 0.13 -0.04 2.79 1.96 2ewsA1 ASN 253 HD21 -0.34 0.04 -0.08 -0.04 7.03 6.61 2ewsA1 ASN 253 HD22 -0.39 0.12 -0.19 -0.04 7.74 7.24 2ewsA1 GLY 254 H -0.14 0.47 -0.30 -0.55 8.43 7.91 2ewsA1 GLY 254 HA2 -0.09 0.18 0.27 -0.51 4.01 3.85 2ewsA1 GLY 254 HA3 -0.18 0.15 0.26 -0.51 4.01 3.74 2ewsA1 ALA 255 H 0.06 0.15 -0.35 -0.55 8.40 7.71 2ewsA1 ALA 255 HA -0.09 -0.12 0.38 -0.75 4.34 3.75 2ewsA1 ALA 255 HB3 -0.27 0.05 -0.14 -0.04 1.41 1.01 2ewsA1 PHE 256 H 0.23 0.51 -0.63 -0.55 8.34 7.89 2ewsA1 PHE 256 HA 0.05 0.05 0.65 -0.75 4.62 4.61 2ewsA1 PHE 256 HB2 0.10 0.30 0.00 -0.04 3.15 3.51 2ewsA1 PHE 256 HB3 0.23 -0.03 0.05 -0.04 3.06 3.27 2ewsA1 PHE 256 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 2ewsA1 PHE 256 HE2 0.06 0.09 -0.02 -0.04 7.38 7.47 2ewsA1 PHE 256 HZ 0.09 0.01 -0.21 -0.04 7.32 7.18 2ewsA1 SER 257 H 0.01 0.40 -0.50 -0.55 8.46 7.83 2ewsA1 SER 257 HA -0.01 0.15 0.23 -0.75 4.49 4.11 2ewsA1 SER 257 HB2 -0.09 -0.12 0.05 -0.04 3.95 3.74 2ewsA1 SER 257 HB3 -0.16 0.15 0.02 -0.04 3.93 3.89 2ewsA1 GLY 258 H -0.01 0.12 -0.26 -0.55 8.43 7.74 2ewsA1 GLY 258 HA2 -0.00 0.07 0.04 -0.51 4.01 3.60 2ewsA1 GLY 258 HA3 0.02 -0.02 0.15 -0.51 4.01 3.66 2ewsA1 ALA 259 H 0.07 0.06 -0.29 -0.55 8.40 7.70 2ewsA1 ALA 259 HA 0.08 0.05 0.01 -0.75 4.34 3.72 2ewsA1 ALA 259 HB3 0.18 0.08 -0.13 -0.04 1.41 1.50 2ewsA1 ILE 260 H 0.12 0.57 -0.24 -0.55 8.25 8.14 2ewsA1 ILE 260 HA 0.05 0.07 0.38 -0.75 4.18 3.92 2ewsA1 ILE 260 HB 0.06 0.03 0.05 -0.04 1.89 1.99 2ewsA1 ILE 260 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.46 2ewsA1 ILE 260 HG13 0.23 -0.01 -0.02 -0.04 1.21 1.37 2ewsA1 ILE 260 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 2ewsA1 ILE 260 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.97 2ewsA1 GLY 261 H -0.01 0.50 -0.24 -0.55 8.43 8.13 2ewsA1 GLY 261 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2ewsA1 GLY 261 HA3 -0.06 0.29 0.38 -0.51 4.01 4.11 2ewsA1 ALA 262 H -0.04 0.53 -0.29 -0.55 8.40 8.05 2ewsA1 ALA 262 HA -0.48 -0.01 0.28 -0.75 4.34 3.37 2ewsA1 ALA 262 HB3 0.05 0.00 -0.15 -0.04 1.41 1.27 2ewsA1 LEU 263 H -0.02 0.38 -0.27 -0.55 8.37 7.92 2ewsA1 LEU 263 HA -0.01 0.02 0.33 -0.75 4.35 3.94 2ewsA1 LEU 263 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2ewsA1 LEU 263 HB3 0.02 0.03 -0.14 -0.04 1.64 1.50 2ewsA1 LEU 263 HG 0.04 -0.04 -0.22 -0.04 1.64 1.37 2ewsA1 LEU 263 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 2ewsA1 LEU 263 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.66 2ewsA1 TYR 264 H 0.05 0.42 -0.29 -0.55 8.29 7.93 2ewsA1 TYR 264 HA -0.06 0.03 0.36 -0.75 4.56 4.14 2ewsA1 TYR 264 HB2 -0.06 0.00 0.05 -0.04 3.06 3.00 2ewsA1 TYR 264 HB3 -0.10 0.05 0.05 -0.04 2.98 2.94 2ewsA1 TYR 264 HD2 -0.05 -0.01 -0.17 -0.04 7.15 6.88 2ewsA1 TYR 264 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 2ewsA1 LEU 265 H -0.22 0.34 -0.38 -0.55 8.37 7.56 2ewsA1 LEU 265 HA -0.09 0.10 0.49 -0.75 4.35 4.09 2ewsA1 LEU 265 HB2 -1.21 0.05 0.03 -0.04 1.64 0.47 2ewsA1 LEU 265 HB3 -0.35 -0.09 0.05 -0.04 1.64 1.20 2ewsA1 LEU 265 HG -0.08 0.15 -0.04 -0.04 1.64 1.63 2ewsA1 LEU 265 HD13 -0.15 -0.05 -0.19 -0.04 0.93 0.50 2ewsA1 LEU 265 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2ewsA1 GLU 266 H -0.12 0.33 -0.51 -0.55 8.60 7.75 2ewsA1 GLU 266 HA 0.30 -0.07 0.31 -0.75 4.29 4.08 2ewsA1 GLU 266 HB2 0.08 -0.07 0.00 -0.04 2.09 2.06 2ewsA1 GLU 266 HB3 0.05 0.03 0.07 -0.04 1.99 2.10 2ewsA1 GLU 266 HG2 -0.05 0.31 0.06 -0.04 2.34 2.61 2ewsA1 GLU 266 HG3 -0.04 -0.06 -0.15 -0.04 2.34 2.05 2ewsA1 LYS 267 H 0.12 0.09 0.09 -0.55 8.42 8.17 2ewsA1 LYS 267 HA 0.01 0.27 0.61 -0.75 4.32 4.46 2ewsA1 LYS 267 HB2 0.05 -0.04 0.11 -0.04 1.87 1.94 2ewsA1 LYS 267 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 2ewsA1 LYS 267 HG2 0.06 0.05 -0.05 -0.04 1.46 1.48 2ewsA1 LYS 267 HG3 0.15 0.13 -0.02 -0.04 1.46 1.68 2ewsA1 LYS 267 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 2ewsA1 LYS 267 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 2ewsA1 LYS 267 HE2 0.08 0.01 0.00 -0.04 2.99 3.04 2ewsA1 LYS 267 HE3 0.15 0.03 0.01 -0.04 2.99 3.14