============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 21 0.840 -1.326 33.595 4.021 -99.200 -91.000 TYR 24 0.840 -0.266 46.141 9.876 -99.200 -91.000 TRP 44 1.040 0.615 37.873 35.555 -99.200 -91.000 TRP6 44 1.020 1.514 36.014 34.406 -99.200 -91.000 PHE 92 1.000 25.173 50.616 -3.443 -99.200 -91.000 PHE 111 1.000 9.938 29.404 4.997 -99.200 -91.000 PHE 114 1.000 5.424 27.634 10.389 -99.200 -91.000 TYR 118 0.840 -2.790 22.255 19.743 -99.200 -91.000 TYR 124 0.840 7.398 20.470 26.587 -99.200 -91.000 TRP 139 1.040 24.547 11.282 16.112 -99.200 -91.000 TRP6 139 1.020 24.865 13.335 14.976 -99.200 -91.000 TYR 145 0.840 17.926 19.569 16.651 -99.200 -91.000 TRP 148 1.040 17.364 26.408 13.993 -99.200 -91.000 TRP6 148 1.020 15.255 25.938 14.967 -99.200 -91.000 PHE 154 1.000 11.815 29.687 17.633 -99.200 -91.000 TYR 180 0.840 2.774 30.521 14.061 -99.200 -91.000 TYR 182 0.840 4.377 20.743 16.832 -99.200 -91.000 TRP 184 1.040 9.701 28.866 12.093 -99.200 -91.000 TRP6 184 1.020 10.859 28.836 10.032 -99.200 -91.000 HIS 192 0.900 18.214 14.395 13.190 -99.200 -91.000 PHE 200 1.000 34.294 9.544 22.398 -99.200 -91.000 HIS 207 0.900 33.787 3.556 15.458 -99.200 -91.000 PHE 210 1.000 21.945 4.350 12.733 -99.200 -91.000 PHE 214 1.000 7.768 12.474 19.927 -99.200 -91.000 TYR 216 0.840 7.369 16.098 23.695 -99.200 -91.000 TYR 237 0.840 14.347 11.377 37.579 -99.200 -91.000 HIS 246 0.900 21.190 21.084 48.554 -99.200 -91.000 HIS 258 0.900 -0.415 6.324 28.493 -99.200 -91.000 HIS 274 0.900 4.898 22.065 44.451 -99.200 -91.000 TYR 287 0.840 -3.955 16.913 20.522 -99.200 -91.000 TRP 308 1.040 7.997 8.592 16.540 -99.200 -91.000 TRP6 308 1.020 10.048 9.159 17.570 -99.200 -91.000 TYR 315 0.840 23.262 15.311 10.854 -99.200 -91.000 PHE 345 1.000 20.352 20.283 6.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gqeA1 ILE 4 HA 0.02 -0.10 0.20 -0.75 4.18 3.55 1gqeA1 ILE 4 HB 0.01 0.00 0.01 -0.04 1.89 1.87 1gqeA1 ILE 4 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1gqeA1 ILE 4 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 1gqeA1 ILE 4 HG23 0.01 -0.02 -0.30 -0.04 0.93 0.58 1gqeA1 ILE 4 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 1gqeA1 ASN 5 H 0.04 0.07 0.10 -0.55 8.53 8.19 1gqeA1 ASN 5 HA 0.04 0.21 0.56 -0.75 4.76 4.81 1gqeA1 ASN 5 HB2 0.08 0.09 0.13 -0.04 2.88 3.14 1gqeA1 ASN 5 HB3 0.09 -0.13 0.15 -0.04 2.79 2.85 1gqeA1 ASN 5 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 1gqeA1 ASN 5 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 1gqeA1 PRO 6 HA 0.02 0.10 0.38 -0.51 4.44 4.43 1gqeA1 PRO 6 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 1gqeA1 PRO 6 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1gqeA1 PRO 6 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1gqeA1 PRO 6 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 1gqeA1 PRO 6 HD2 0.05 0.05 0.22 -0.04 3.68 3.95 1gqeA1 PRO 6 HD3 0.03 0.28 0.31 -0.04 3.65 4.22 1gqeA1 VAL 7 H 0.10 0.11 -0.37 -0.55 8.24 7.52 1gqeA1 VAL 7 HA 0.04 0.10 0.40 -0.75 4.13 3.91 1gqeA1 VAL 7 HB 0.08 -0.01 0.00 -0.04 2.12 2.16 1gqeA1 VAL 7 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.79 1gqeA1 VAL 7 HG23 0.25 0.01 0.01 -0.04 0.95 1.18 1gqeA1 ASN 8 H 0.04 0.35 -0.16 -0.55 8.53 8.21 1gqeA1 ASN 8 HA -0.01 0.05 0.46 -0.75 4.76 4.51 1gqeA1 ASN 8 HB2 0.02 0.17 0.11 -0.04 2.88 3.13 1gqeA1 ASN 8 HB3 0.01 0.02 0.02 -0.04 2.79 2.79 1gqeA1 ASN 8 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1gqeA1 ASN 8 HD22 0.04 -0.11 0.13 -0.04 7.74 7.76 1gqeA1 ASN 9 H 0.02 0.29 -0.32 -0.55 8.53 7.97 1gqeA1 ASN 9 HA 0.00 0.06 0.45 -0.75 4.76 4.52 1gqeA1 ASN 9 HB2 0.01 0.15 0.11 -0.04 2.88 3.11 1gqeA1 ASN 9 HB3 0.00 -0.01 0.01 -0.04 2.79 2.76 1gqeA1 ASN 9 HD21 0.01 0.08 -0.16 -0.04 7.03 6.92 1gqeA1 ASN 9 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 1gqeA1 ARG 10 H 0.01 0.42 -0.15 -0.55 8.46 8.19 1gqeA1 ARG 10 HA 0.00 0.05 0.45 -0.75 4.34 4.09 1gqeA1 ARG 10 HB2 0.01 0.01 0.09 -0.04 1.90 1.96 1gqeA1 ARG 10 HB3 0.00 0.11 0.16 -0.04 1.80 2.03 1gqeA1 ARG 10 HG2 -0.01 0.01 -0.24 -0.04 1.67 1.40 1gqeA1 ARG 10 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 1gqeA1 ARG 10 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1gqeA1 ARG 10 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1gqeA1 ILE 11 H -0.01 0.42 -0.21 -0.55 8.25 7.91 1gqeA1 ILE 11 HA -0.02 0.02 0.42 -0.75 4.18 3.85 1gqeA1 ILE 11 HB -0.02 0.15 0.18 -0.04 1.89 2.16 1gqeA1 ILE 11 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 1gqeA1 ILE 11 HG13 -0.03 0.15 0.07 -0.04 1.21 1.36 1gqeA1 ILE 11 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1gqeA1 ILE 11 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 1gqeA1 GLN 12 H -0.01 0.41 -0.24 -0.55 8.47 8.09 1gqeA1 GLN 12 HA -0.01 0.01 0.44 -0.75 4.36 4.05 1gqeA1 GLN 12 HB2 -0.01 0.02 0.13 -0.04 2.15 2.26 1gqeA1 GLN 12 HB3 -0.00 0.16 0.16 -0.04 2.02 2.29 1gqeA1 GLN 12 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.35 1gqeA1 GLN 12 HG3 -0.01 -0.00 -0.14 -0.04 2.39 2.20 1gqeA1 GLN 12 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1gqeA1 GLN 12 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1gqeA1 ASP 13 H -0.01 0.46 -0.18 -0.55 8.40 8.13 1gqeA1 ASP 13 HA -0.01 0.01 0.41 -0.75 4.63 4.28 1gqeA1 ASP 13 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.77 1gqeA1 ASP 13 HB3 -0.01 0.11 0.20 -0.04 2.70 2.97 1gqeA1 LEU 14 H -0.01 0.58 -0.12 -0.55 8.37 8.28 1gqeA1 LEU 14 HA -0.01 0.03 0.47 -0.75 4.35 4.09 1gqeA1 LEU 14 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1gqeA1 LEU 14 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.58 1gqeA1 LEU 14 HG -0.01 0.23 0.07 -0.04 1.64 1.90 1gqeA1 LEU 14 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1gqeA1 LEU 14 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1gqeA1 THR 15 H -0.01 0.56 -0.11 -0.55 8.28 8.18 1gqeA1 THR 15 HA -0.02 0.03 0.42 -0.75 4.39 4.07 1gqeA1 THR 15 HB -0.01 0.11 0.20 -0.04 4.32 4.58 1gqeA1 THR 15 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 1gqeA1 GLU 16 H -0.01 0.62 -0.13 -0.55 8.60 8.53 1gqeA1 GLU 16 HA -0.01 -0.02 0.42 -0.75 4.29 3.91 1gqeA1 GLU 16 HB2 -0.01 0.16 0.20 -0.04 2.09 2.39 1gqeA1 GLU 16 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.90 1gqeA1 GLU 16 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 1gqeA1 GLU 16 HG3 -0.01 0.16 0.09 -0.04 2.34 2.54 1gqeA1 ARG 17 H -0.02 0.54 -0.15 -0.55 8.46 8.28 1gqeA1 ARG 17 HA -0.03 0.00 0.48 -0.75 4.34 4.05 1gqeA1 ARG 17 HB2 -0.02 0.09 0.19 -0.04 1.90 2.13 1gqeA1 ARG 17 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 1gqeA1 ARG 17 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1gqeA1 ARG 17 HG3 -0.02 0.03 0.07 -0.04 1.67 1.70 1gqeA1 ARG 17 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.07 1gqeA1 ARG 17 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1gqeA1 SER 18 H -0.01 0.62 -0.12 -0.55 8.46 8.40 1gqeA1 SER 18 HA 0.00 0.05 0.50 -0.75 4.49 4.28 1gqeA1 SER 18 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1gqeA1 SER 18 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 1gqeA1 ASP 19 H -0.02 0.56 -0.12 -0.55 8.40 8.28 1gqeA1 ASP 19 HA -0.02 -0.01 0.45 -0.75 4.63 4.29 1gqeA1 ASP 19 HB2 -0.01 0.15 0.19 -0.04 2.71 2.99 1gqeA1 ASP 19 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1gqeA1 VAL 20 H -0.01 0.47 -0.18 -0.55 8.24 7.97 1gqeA1 VAL 20 HA 0.01 -0.01 0.45 -0.75 4.13 3.83 1gqeA1 VAL 20 HB -0.02 0.17 0.19 -0.04 2.12 2.41 1gqeA1 VAL 20 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 1gqeA1 VAL 20 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 1gqeA1 LEU 21 H 0.01 0.48 -0.17 -0.55 8.37 8.15 1gqeA1 LEU 21 HA 0.09 0.03 0.41 -0.75 4.35 4.12 1gqeA1 LEU 21 HB2 0.01 0.16 0.18 -0.04 1.64 1.96 1gqeA1 LEU 21 HB3 0.04 0.06 0.08 -0.04 1.64 1.79 1gqeA1 LEU 21 HG 0.09 -0.03 -0.07 -0.04 1.64 1.59 1gqeA1 LEU 21 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1gqeA1 LEU 21 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1gqeA1 ARG 22 H 0.03 0.60 -0.15 -0.55 8.46 8.38 1gqeA1 ARG 22 HA 0.10 0.01 0.37 -0.75 4.34 4.06 1gqeA1 ARG 22 HB2 -0.01 0.15 0.16 -0.04 1.90 2.16 1gqeA1 ARG 22 HB3 -0.03 -0.15 0.02 -0.04 1.80 1.60 1gqeA1 ARG 22 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1gqeA1 ARG 22 HG3 -0.03 0.37 0.05 -0.04 1.67 2.02 1gqeA1 ARG 22 HD2 -0.11 -0.03 -0.02 -0.04 3.22 3.02 1gqeA1 ARG 22 HD3 -0.30 -0.10 -0.01 -0.04 3.22 2.78 1gqeA1 GLY 23 H 0.05 0.45 -0.25 -0.55 8.43 8.14 1gqeA1 GLY 23 HA2 0.05 -0.05 0.60 -0.51 4.01 4.09 1gqeA1 GLY 23 HA3 0.05 0.06 0.34 -0.51 4.01 3.94 1gqeA1 TYR 24 H 0.16 0.63 0.05 -0.55 8.29 8.59 1gqeA1 TYR 24 HA 0.00 -0.01 0.40 -0.75 4.56 4.20 1gqeA1 TYR 24 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.10 1gqeA1 TYR 24 HB3 -0.01 0.05 0.14 -0.04 2.98 3.12 1gqeA1 TYR 24 HD2 -0.02 -0.02 -0.09 -0.04 7.15 6.98 1gqeA1 TYR 24 HE2 -0.03 0.02 -0.14 -0.04 6.85 6.66 1gqeA1 LEU 25 H 0.11 0.61 -0.23 -0.55 8.37 8.32 1gqeA1 LEU 25 HA -0.12 0.19 0.68 -0.75 4.35 4.34 1gqeA1 LEU 25 HB2 0.11 0.03 -0.01 -0.04 1.64 1.72 1gqeA1 LEU 25 HB3 0.06 -0.07 0.09 -0.04 1.64 1.69 1gqeA1 LEU 25 HG 0.26 0.00 -0.04 -0.04 1.64 1.82 1gqeA1 LEU 25 HD13 0.11 0.00 -0.04 -0.04 0.93 0.97 1gqeA1 LEU 25 HD23 0.12 0.01 -0.11 -0.04 0.89 0.87 1gqeA1 ASP 26 H -0.00 0.41 -0.54 -0.55 8.40 7.72 1gqeA1 ASP 26 HA 0.03 0.02 0.40 -0.75 4.63 4.33 1gqeA1 ASP 26 HB2 -0.03 0.17 -0.25 -0.04 2.71 2.56 1gqeA1 ASP 26 HB3 -0.01 -0.28 0.24 -0.04 2.70 2.60 1gqeA1 TYR 27 H 0.17 0.61 0.09 -0.55 8.29 8.61 1gqeA1 TYR 27 HA 0.02 0.11 0.32 -0.75 4.56 4.25 1gqeA1 TYR 27 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 1gqeA1 TYR 27 HB3 0.01 -0.06 0.13 -0.04 2.98 3.02 1gqeA1 TYR 27 HD2 0.01 0.01 -0.14 -0.04 7.15 7.00 1gqeA1 TYR 27 HE2 0.01 0.07 -0.00 -0.04 6.85 6.89 1gqeA1 ASP 28 H 0.17 0.14 -0.10 -0.55 8.40 8.06 1gqeA1 ASP 28 HA 0.01 0.07 0.42 -0.75 4.63 4.38 1gqeA1 ASP 28 HB2 0.05 -0.01 0.08 -0.04 2.71 2.80 1gqeA1 ASP 28 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1gqeA1 ALA 29 H -0.00 0.16 -0.18 -0.55 8.40 7.83 1gqeA1 ALA 29 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1gqeA1 ALA 29 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1gqeA1 LYS 30 H -0.06 0.69 0.01 -0.55 8.42 8.50 1gqeA1 LYS 30 HA -0.05 0.00 0.48 -0.75 4.32 4.00 1gqeA1 LYS 30 HB2 -0.09 0.13 0.17 -0.04 1.87 2.04 1gqeA1 LYS 30 HB3 -0.06 -0.08 0.08 -0.04 1.79 1.68 1gqeA1 LYS 30 HG2 -0.00 -0.09 0.08 -0.04 1.46 1.40 1gqeA1 LYS 30 HG3 -0.02 0.03 0.10 -0.04 1.46 1.54 1gqeA1 LYS 30 HD2 0.02 0.27 0.03 -0.04 1.69 1.97 1gqeA1 LYS 30 HD3 0.03 -0.11 0.06 -0.04 1.68 1.61 1gqeA1 LYS 30 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1gqeA1 LYS 30 HE3 0.05 -0.10 0.01 -0.04 2.99 2.92 1gqeA1 LYS 31 H -0.23 0.55 -0.21 -0.55 8.42 7.97 1gqeA1 LYS 31 HA -0.18 0.00 0.47 -0.75 4.32 3.87 1gqeA1 LYS 31 HB2 -0.64 0.08 0.13 -0.04 1.87 1.39 1gqeA1 LYS 31 HB3 -0.22 0.09 0.17 -0.04 1.79 1.79 1gqeA1 LYS 31 HG2 -0.08 -0.03 -0.12 -0.04 1.46 1.18 1gqeA1 LYS 31 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.30 1gqeA1 LYS 31 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.54 1gqeA1 LYS 31 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1gqeA1 LYS 31 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 1gqeA1 LYS 31 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.02 1gqeA1 GLU 32 H -0.08 0.53 -0.11 -0.55 8.60 8.40 1gqeA1 GLU 32 HA -0.04 -0.00 0.48 -0.75 4.29 3.98 1gqeA1 GLU 32 HB2 -0.03 0.03 0.16 -0.04 2.09 2.20 1gqeA1 GLU 32 HB3 -0.03 0.14 0.22 -0.04 1.99 2.28 1gqeA1 GLU 32 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1gqeA1 GLU 32 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.30 1gqeA1 ARG 33 H -0.05 0.66 -0.05 -0.55 8.46 8.47 1gqeA1 ARG 33 HA -0.03 -0.02 0.45 -0.75 4.34 3.99 1gqeA1 ARG 33 HB2 -0.03 0.02 0.12 -0.04 1.90 1.96 1gqeA1 ARG 33 HB3 -0.03 0.12 0.18 -0.04 1.80 2.02 1gqeA1 ARG 33 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.64 1gqeA1 ARG 33 HG3 -0.02 -0.01 -0.19 -0.04 1.67 1.41 1gqeA1 ARG 33 HD2 -0.03 -0.11 0.15 -0.04 3.22 3.19 1gqeA1 ARG 33 HD3 -0.02 0.01 0.03 -0.04 3.22 3.21 1gqeA1 LEU 34 H -0.05 0.58 -0.22 -0.55 8.37 8.13 1gqeA1 LEU 34 HA -0.02 -0.00 0.41 -0.75 4.35 3.98 1gqeA1 LEU 34 HB2 -0.04 0.09 0.13 -0.04 1.64 1.77 1gqeA1 LEU 34 HB3 -0.05 0.13 0.17 -0.04 1.64 1.84 1gqeA1 LEU 34 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 1gqeA1 LEU 34 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1gqeA1 LEU 34 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1gqeA1 GLU 35 H -0.03 0.44 -0.24 -0.55 8.60 8.23 1gqeA1 GLU 35 HA -0.02 0.02 0.46 -0.75 4.29 4.00 1gqeA1 GLU 35 HB2 -0.02 0.05 0.14 -0.04 2.09 2.22 1gqeA1 GLU 35 HB3 -0.02 0.15 0.16 -0.04 1.99 2.24 1gqeA1 GLU 35 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.15 1gqeA1 GLU 35 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.31 1gqeA1 GLU 36 H -0.02 0.41 -0.17 -0.55 8.60 8.27 1gqeA1 GLU 36 HA -0.02 -0.01 0.42 -0.75 4.29 3.92 1gqeA1 GLU 36 HB2 -0.03 0.20 0.22 -0.04 2.09 2.44 1gqeA1 GLU 36 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1gqeA1 GLU 36 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.26 1gqeA1 GLU 36 HG3 -0.02 0.19 0.11 -0.04 2.34 2.57 1gqeA1 VAL 37 H -0.03 0.63 -0.05 -0.55 8.24 8.24 1gqeA1 VAL 37 HA -0.04 -0.00 0.42 -0.75 4.13 3.75 1gqeA1 VAL 37 HB -0.02 0.08 0.12 -0.04 2.12 2.26 1gqeA1 VAL 37 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1gqeA1 VAL 37 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1gqeA1 ASN 38 H -0.02 0.57 -0.20 -0.55 8.53 8.33 1gqeA1 ASN 38 HA -0.01 0.01 0.40 -0.75 4.76 4.41 1gqeA1 ASN 38 HB2 -0.01 0.13 0.23 -0.04 2.88 3.19 1gqeA1 ASN 38 HB3 -0.01 -0.07 -0.01 -0.04 2.79 2.67 1gqeA1 ASN 38 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 1gqeA1 ASN 38 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 1gqeA1 ALA 39 H -0.02 0.54 -0.19 -0.55 8.40 8.18 1gqeA1 ALA 39 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 1gqeA1 ALA 39 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1gqeA1 GLU 40 H -0.03 0.50 -0.10 -0.55 8.60 8.43 1gqeA1 GLU 40 HA -0.04 -0.02 0.44 -0.75 4.29 3.92 1gqeA1 GLU 40 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 1gqeA1 GLU 40 HB3 -0.07 0.07 0.01 -0.04 1.99 1.96 1gqeA1 GLU 40 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 1gqeA1 GLU 40 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.26 1gqeA1 LEU 41 H -0.04 0.38 -0.43 -0.55 8.37 7.74 1gqeA1 LEU 41 HA -0.10 0.06 0.63 -0.75 4.35 4.19 1gqeA1 LEU 41 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 1gqeA1 LEU 41 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1gqeA1 LEU 41 HG -0.08 0.13 -0.03 -0.04 1.64 1.62 1gqeA1 LEU 41 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.66 1gqeA1 LEU 41 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 1gqeA1 GLU 42 H -0.01 0.33 -0.29 -0.55 8.60 8.08 1gqeA1 GLU 42 HA 0.02 0.03 0.48 -0.75 4.29 4.07 1gqeA1 GLU 42 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1gqeA1 GLU 42 HB3 0.01 -0.11 0.05 -0.04 1.99 1.91 1gqeA1 GLU 42 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1gqeA1 GLU 42 HG3 -0.00 0.38 0.31 -0.04 2.34 2.98 1gqeA1 GLN 43 H -0.01 0.20 -0.14 -0.55 8.47 7.98 1gqeA1 GLN 43 HA 0.02 0.07 0.44 -0.75 4.36 4.12 1gqeA1 GLN 43 HB2 -0.01 0.06 0.10 -0.04 2.15 2.27 1gqeA1 GLN 43 HB3 -0.01 0.04 0.02 -0.04 2.02 2.02 1gqeA1 GLN 43 HG2 0.01 -0.30 -0.04 -0.04 2.40 2.04 1gqeA1 GLN 43 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 1gqeA1 GLN 43 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 1gqeA1 GLN 43 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1gqeA1 PRO 44 HA 0.13 0.17 0.50 -0.51 4.44 4.73 1gqeA1 PRO 44 HB2 0.05 -0.03 0.08 -0.04 2.28 2.33 1gqeA1 PRO 44 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 1gqeA1 PRO 44 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1gqeA1 PRO 44 HG3 0.05 0.14 0.11 -0.04 2.03 2.28 1gqeA1 PRO 44 HD2 0.03 0.02 0.23 -0.04 3.68 3.91 1gqeA1 PRO 44 HD3 0.03 0.22 0.28 -0.04 3.65 4.13 1gqeA1 ASP 45 H 0.04 0.15 -0.09 -0.55 8.40 7.95 1gqeA1 ASP 45 HA 0.07 0.08 0.35 -0.75 4.63 4.37 1gqeA1 ASP 45 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 1gqeA1 ASP 45 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1gqeA1 VAL 46 H 0.02 0.35 -0.94 -0.55 8.24 7.13 1gqeA1 VAL 46 HA -0.09 0.03 0.35 -0.75 4.13 3.66 1gqeA1 VAL 46 HB -0.11 0.20 0.10 -0.04 2.12 2.28 1gqeA1 VAL 46 HG13 -0.28 0.03 -0.02 -0.04 0.97 0.66 1gqeA1 VAL 46 HG23 -0.33 -0.05 -0.05 -0.04 0.95 0.48 1gqeA1 TRP 47 H 0.20 0.39 -0.18 -0.55 7.97 7.82 1gqeA1 TRP 47 HA -0.00 0.06 0.37 -0.75 4.62 4.30 1gqeA1 TRP 47 HB2 -0.00 0.09 0.05 -0.04 3.23 3.32 1gqeA1 TRP 47 HB3 -0.00 -0.04 0.12 -0.04 3.23 3.27 1gqeA1 TRP 47 HD1 -0.00 0.12 0.06 -0.04 7.22 7.35 1gqeA1 TRP 47 HE1 -0.00 0.07 -0.01 -0.04 10.20 10.22 1gqeA1 TRP 47 HE3 -0.00 -0.08 0.06 -0.04 7.59 7.53 1gqeA1 TRP 47 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.38 1gqeA1 TRP 47 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 1gqeA1 TRP 47 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.06 1gqeA1 ASN 48 H 0.06 0.48 -0.74 -0.55 8.53 7.78 1gqeA1 ASN 48 HA 0.08 0.02 0.41 -0.75 4.76 4.52 1gqeA1 ASN 48 HB2 0.02 0.18 0.08 -0.04 2.88 3.12 1gqeA1 ASN 48 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 1gqeA1 ASN 48 HD21 0.03 -0.05 0.03 -0.04 7.03 6.99 1gqeA1 ASN 48 HD22 0.02 -0.02 0.04 -0.04 7.74 7.75 1gqeA1 GLU 49 H -0.00 0.31 -0.53 -0.55 8.60 7.84 1gqeA1 GLU 49 HA 0.02 0.17 0.74 -0.75 4.29 4.47 1gqeA1 GLU 49 HB2 -0.06 0.08 0.18 -0.04 2.09 2.24 1gqeA1 GLU 49 HB3 -0.03 -0.12 0.14 -0.04 1.99 1.94 1gqeA1 GLU 49 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1gqeA1 GLU 49 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 1gqeA1 PRO 50 HA 0.33 0.05 0.40 -0.51 4.44 4.70 1gqeA1 PRO 50 HB2 0.12 -0.04 0.07 -0.04 2.28 2.39 1gqeA1 PRO 50 HB3 0.27 0.04 0.06 -0.04 2.02 2.34 1gqeA1 PRO 50 HG2 0.12 0.01 0.05 -0.04 2.03 2.17 1gqeA1 PRO 50 HG3 0.25 0.18 0.10 -0.04 2.03 2.52 1gqeA1 PRO 50 HD2 0.07 0.05 0.07 -0.04 3.68 3.83 1gqeA1 PRO 50 HD3 0.10 0.32 -0.52 -0.04 3.65 3.52 1gqeA1 GLU 51 H 0.03 0.14 -0.19 -0.55 8.60 8.04 1gqeA1 GLU 51 HA 0.02 0.07 0.37 -0.75 4.29 3.99 1gqeA1 GLU 51 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.05 1gqeA1 GLU 51 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.00 1gqeA1 GLU 51 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1gqeA1 GLU 51 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 1gqeA1 ARG 52 H -0.07 0.22 -0.20 -0.55 8.46 7.86 1gqeA1 ARG 52 HA -0.09 0.05 0.45 -0.75 4.34 3.99 1gqeA1 ARG 52 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 1gqeA1 ARG 52 HB3 -0.12 0.25 0.22 -0.04 1.80 2.11 1gqeA1 ARG 52 HG2 -0.10 0.00 -0.00 -0.04 1.67 1.53 1gqeA1 ARG 52 HG3 -0.16 0.02 -0.29 -0.04 1.67 1.21 1gqeA1 ARG 52 HD2 -0.09 -0.04 0.06 -0.04 3.22 3.11 1gqeA1 ARG 52 HD3 -0.07 -0.00 0.02 -0.04 3.22 3.13 1gqeA1 ALA 53 H -0.33 0.44 -0.06 -0.55 8.40 7.90 1gqeA1 ALA 53 HA -0.50 0.04 0.35 -0.75 4.34 3.48 1gqeA1 ALA 53 HB3 -1.65 0.05 -0.06 -0.04 1.41 -0.29 1gqeA1 GLN 54 H -0.24 0.60 -0.16 -0.55 8.47 8.13 1gqeA1 GLN 54 HA 0.01 0.01 0.41 -0.75 4.36 4.02 1gqeA1 GLN 54 HB2 0.13 0.03 0.09 -0.04 2.15 2.35 1gqeA1 GLN 54 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 1gqeA1 GLN 54 HG2 0.02 -0.01 -0.16 -0.04 2.40 2.21 1gqeA1 GLN 54 HG3 0.10 -0.04 0.02 -0.04 2.39 2.43 1gqeA1 GLN 54 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1gqeA1 GLN 54 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 1gqeA1 ALA 55 H -0.09 0.52 -0.13 -0.55 8.40 8.15 1gqeA1 ALA 55 HA -0.05 0.01 0.43 -0.75 4.34 3.97 1gqeA1 ALA 55 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 1gqeA1 LEU 56 H -0.14 0.58 -0.16 -0.55 8.37 8.11 1gqeA1 LEU 56 HA -0.07 -0.00 0.47 -0.75 4.35 3.99 1gqeA1 LEU 56 HB2 -0.18 0.13 0.15 -0.04 1.64 1.70 1gqeA1 LEU 56 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1gqeA1 LEU 56 HG -0.12 0.12 0.03 -0.04 1.64 1.63 1gqeA1 LEU 56 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 1gqeA1 LEU 56 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1gqeA1 GLY 57 H -0.10 0.59 -0.14 -0.55 8.43 8.23 1gqeA1 GLY 57 HA2 -0.01 -0.00 0.41 -0.51 4.01 3.89 1gqeA1 GLY 57 HA3 0.00 0.06 0.32 -0.51 4.01 3.89 1gqeA1 LYS 58 H -0.03 0.55 -0.13 -0.55 8.42 8.26 1gqeA1 LYS 58 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1gqeA1 LYS 58 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1gqeA1 LYS 58 HB3 -0.04 0.11 0.14 -0.04 1.79 1.96 1gqeA1 LYS 58 HG2 -0.05 0.02 -0.13 -0.04 1.46 1.26 1gqeA1 LYS 58 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 1gqeA1 LYS 58 HD2 -0.07 -0.06 0.04 -0.04 1.69 1.56 1gqeA1 LYS 58 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 1gqeA1 LYS 58 HE2 -0.12 -0.33 0.18 -0.04 2.99 2.69 1gqeA1 LYS 58 HE3 -0.12 0.09 -0.02 -0.04 2.99 2.90 1gqeA1 GLU 59 H -0.03 0.54 -0.15 -0.55 8.60 8.42 1gqeA1 GLU 59 HA -0.01 0.03 0.46 -0.75 4.29 4.02 1gqeA1 GLU 59 HB2 -0.03 0.03 0.12 -0.04 2.09 2.18 1gqeA1 GLU 59 HB3 -0.03 0.09 0.19 -0.04 1.99 2.21 1gqeA1 GLU 59 HG2 -0.01 -0.03 -0.23 -0.04 2.34 2.03 1gqeA1 GLU 59 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1gqeA1 ARG 60 H -0.01 0.64 -0.14 -0.55 8.46 8.39 1gqeA1 ARG 60 HA -0.00 -0.03 0.43 -0.75 4.34 3.99 1gqeA1 ARG 60 HB2 -0.01 0.02 0.07 -0.04 1.90 1.93 1gqeA1 ARG 60 HB3 0.00 0.16 0.17 -0.04 1.80 2.09 1gqeA1 ARG 60 HG2 0.01 -0.01 -0.24 -0.04 1.67 1.39 1gqeA1 ARG 60 HG3 0.00 -0.07 0.03 -0.04 1.67 1.60 1gqeA1 ARG 60 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1gqeA1 ARG 60 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1gqeA1 SER 61 H 0.02 0.50 -0.19 -0.55 8.46 8.24 1gqeA1 SER 61 HA 0.04 -0.01 0.43 -0.75 4.49 4.19 1gqeA1 SER 61 HB2 0.03 0.04 0.14 -0.04 3.95 4.13 1gqeA1 SER 61 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 1gqeA1 SER 62 H 0.05 0.50 -0.13 -0.55 8.46 8.32 1gqeA1 SER 62 HA 0.16 0.02 0.45 -0.75 4.49 4.36 1gqeA1 SER 62 HB2 0.07 0.11 0.19 -0.04 3.95 4.27 1gqeA1 SER 62 HB3 0.20 -0.01 0.05 -0.04 3.93 4.13 1gqeA1 LEU 63 H 0.04 0.55 -0.13 -0.55 8.37 8.30 1gqeA1 LEU 63 HA 0.05 0.07 0.55 -0.75 4.35 4.26 1gqeA1 LEU 63 HB2 0.01 0.08 0.20 -0.04 1.64 1.88 1gqeA1 LEU 63 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1gqeA1 LEU 63 HG 0.02 0.21 0.09 -0.04 1.64 1.91 1gqeA1 LEU 63 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1gqeA1 LEU 63 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1gqeA1 GLU 64 H 0.04 0.69 -0.03 -0.55 8.60 8.75 1gqeA1 GLU 64 HA 0.02 -0.10 0.48 -0.75 4.29 3.94 1gqeA1 GLU 64 HB2 0.04 0.18 0.16 -0.04 2.09 2.42 1gqeA1 GLU 64 HB3 0.03 -0.09 0.06 -0.04 1.99 1.96 1gqeA1 GLU 64 HG2 0.01 -0.10 0.06 -0.04 2.34 2.27 1gqeA1 GLU 64 HG3 0.02 0.29 0.14 -0.04 2.34 2.75 1gqeA1 ALA 65 H 0.08 0.46 -0.34 -0.55 8.40 8.05 1gqeA1 ALA 65 HA 0.07 -0.03 0.37 -0.75 4.34 4.01 1gqeA1 ALA 65 HB3 0.14 0.09 0.12 -0.04 1.41 1.72 1gqeA1 VAL 66 H 0.07 0.31 -0.55 -0.55 8.24 7.52 1gqeA1 VAL 66 HA 0.10 0.16 0.78 -0.75 4.13 4.42 1gqeA1 VAL 66 HB 0.05 0.05 0.22 -0.04 2.12 2.40 1gqeA1 VAL 66 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 1gqeA1 VAL 66 HG23 0.10 0.05 0.01 -0.04 0.95 1.06 1gqeA1 VAL 67 H 0.03 0.62 0.20 -0.55 8.24 8.54 1gqeA1 VAL 67 HA 0.14 0.03 0.41 -0.75 4.13 3.97 1gqeA1 VAL 67 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1gqeA1 VAL 67 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 1gqeA1 VAL 67 HG23 -0.23 0.04 -0.03 -0.04 0.95 0.69 1gqeA1 ASP 68 H 0.05 0.40 0.12 -0.55 8.40 8.43 1gqeA1 ASP 68 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 1gqeA1 ASP 68 HB2 0.04 0.30 0.13 -0.04 2.71 3.14 1gqeA1 ASP 68 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.64 1gqeA1 THR 69 H 0.07 0.34 -0.35 -0.55 8.28 7.79 1gqeA1 THR 69 HA 0.04 -0.03 0.37 -0.75 4.39 4.02 1gqeA1 THR 69 HB 0.08 0.18 0.07 -0.04 4.32 4.61 1gqeA1 THR 69 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 1gqeA1 LEU 70 H 0.11 0.51 -0.23 -0.55 8.37 8.22 1gqeA1 LEU 70 HA 0.04 0.04 0.47 -0.75 4.35 4.15 1gqeA1 LEU 70 HB2 0.21 0.08 0.13 -0.04 1.64 2.02 1gqeA1 LEU 70 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1gqeA1 LEU 70 HG 0.11 0.14 0.07 -0.04 1.64 1.91 1gqeA1 LEU 70 HD13 0.16 -0.03 -0.09 -0.04 0.93 0.94 1gqeA1 LEU 70 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1gqeA1 ASP 71 H 0.11 0.43 -0.20 -0.55 8.40 8.19 1gqeA1 ASP 71 HA 0.02 -0.01 0.47 -0.75 4.63 4.35 1gqeA1 ASP 71 HB2 0.07 0.11 0.20 -0.04 2.71 3.05 1gqeA1 ASP 71 HB3 0.05 -0.11 0.01 -0.04 2.70 2.61 1gqeA1 GLN 72 H 0.04 0.62 -0.15 -0.55 8.47 8.43 1gqeA1 GLN 72 HA 0.01 -0.07 0.30 -0.75 4.36 3.85 1gqeA1 GLN 72 HB2 0.02 0.21 0.17 -0.04 2.15 2.51 1gqeA1 GLN 72 HB3 0.01 -0.11 0.13 -0.04 2.02 2.00 1gqeA1 GLN 72 HG2 0.02 -0.11 0.01 -0.04 2.40 2.28 1gqeA1 GLN 72 HG3 0.03 0.23 0.08 -0.04 2.39 2.69 1gqeA1 GLN 72 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1gqeA1 GLN 72 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 1gqeA1 LYS 74 HA -0.03 -0.10 0.34 -0.75 4.32 3.78 1gqeA1 LYS 74 HB2 -0.05 0.04 0.15 -0.04 1.87 1.97 1gqeA1 LYS 74 HB3 -0.02 0.21 0.22 -0.04 1.79 2.16 1gqeA1 LYS 74 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1gqeA1 LYS 74 HG3 -0.02 -0.05 -0.31 -0.04 1.46 1.04 1gqeA1 LYS 74 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 1gqeA1 LYS 74 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1gqeA1 LYS 74 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1gqeA1 LYS 74 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1gqeA1 GLN 75 H -0.01 0.64 -0.33 -0.55 8.47 8.23 1gqeA1 GLN 75 HA -0.01 -0.01 0.48 -0.75 4.36 4.07 1gqeA1 GLN 75 HB2 -0.00 0.07 0.08 -0.04 2.15 2.26 1gqeA1 GLN 75 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1gqeA1 GLN 75 HG2 -0.01 -0.05 -0.14 -0.04 2.40 2.17 1gqeA1 GLN 75 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 1gqeA1 GLN 75 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1gqeA1 GLN 75 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1gqeA1 GLY 76 H -0.01 0.82 0.26 -0.55 8.43 8.96 1gqeA1 GLY 76 HA2 -0.01 -0.03 0.46 -0.51 4.01 3.91 1gqeA1 GLY 76 HA3 -0.01 0.18 0.37 -0.51 4.01 4.04 1gqeA1 LEU 77 H -0.02 0.29 -0.15 -0.55 8.37 7.95 1gqeA1 LEU 77 HA -0.02 -0.01 0.39 -0.75 4.35 3.96 1gqeA1 LEU 77 HB2 -0.02 0.15 0.07 -0.04 1.64 1.80 1gqeA1 LEU 77 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1gqeA1 LEU 77 HG -0.01 0.04 -0.03 -0.04 1.64 1.59 1gqeA1 LEU 77 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 1gqeA1 LEU 77 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1gqeA1 GLU 78 H -0.02 0.42 -0.31 -0.55 8.60 8.15 1gqeA1 GLU 78 HA -0.02 0.01 0.48 -0.75 4.29 4.00 1gqeA1 GLU 78 HB2 -0.01 0.17 0.22 -0.04 2.09 2.42 1gqeA1 GLU 78 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.87 1gqeA1 GLU 78 HG2 -0.02 -0.08 0.05 -0.04 2.34 2.25 1gqeA1 GLU 78 HG3 -0.02 0.15 0.08 -0.04 2.34 2.51 1gqeA1 ASP 79 H -0.02 0.65 -0.04 -0.55 8.40 8.45 1gqeA1 ASP 79 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 1gqeA1 ASP 79 HB2 -0.02 0.20 0.26 -0.04 2.71 3.11 1gqeA1 ASP 79 HB3 -0.02 -0.09 -0.00 -0.04 2.70 2.54 1gqeA1 VAL 80 H -0.03 0.69 -0.05 -0.55 8.24 8.30 1gqeA1 VAL 80 HA -0.06 -0.04 0.41 -0.75 4.13 3.69 1gqeA1 VAL 80 HB -0.05 0.12 0.13 -0.04 2.12 2.28 1gqeA1 VAL 80 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.66 1gqeA1 VAL 80 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 1gqeA1 SER 81 H -0.04 0.57 -0.24 -0.55 8.46 8.21 1gqeA1 SER 81 HA -0.05 -0.05 0.41 -0.75 4.49 4.05 1gqeA1 SER 81 HB2 -0.02 0.17 0.19 -0.04 3.95 4.24 1gqeA1 SER 81 HB3 -0.02 -0.08 0.06 -0.04 3.93 3.84 1gqeA1 GLY 82 H -0.03 0.54 -0.17 -0.55 8.43 8.23 1gqeA1 GLY 82 HA2 -0.02 0.00 0.46 -0.51 4.01 3.94 1gqeA1 GLY 82 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1gqeA1 LEU 83 H -0.04 0.66 0.02 -0.55 8.37 8.46 1gqeA1 LEU 83 HA -0.03 0.01 0.45 -0.75 4.35 4.02 1gqeA1 LEU 83 HB2 -0.07 0.09 0.14 -0.04 1.64 1.75 1gqeA1 LEU 83 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.50 1gqeA1 LEU 83 HG -0.03 0.21 0.06 -0.04 1.64 1.84 1gqeA1 LEU 83 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1gqeA1 LEU 83 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1gqeA1 LEU 84 H -0.10 0.64 -0.19 -0.55 8.37 8.17 1gqeA1 LEU 84 HA -0.21 -0.02 0.46 -0.75 4.35 3.82 1gqeA1 LEU 84 HB2 -0.11 0.18 0.16 -0.04 1.64 1.83 1gqeA1 LEU 84 HB3 -0.14 -0.09 -0.02 -0.04 1.64 1.34 1gqeA1 LEU 84 HG -0.24 0.19 0.04 -0.04 1.64 1.58 1gqeA1 LEU 84 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.58 1gqeA1 LEU 84 HD23 -0.96 -0.03 0.00 -0.04 0.89 -0.14 1gqeA1 GLU 85 H -0.03 0.54 -0.09 -0.55 8.60 8.47 1gqeA1 GLU 85 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1gqeA1 GLU 85 HB2 -0.00 0.05 0.17 -0.04 2.09 2.26 1gqeA1 GLU 85 HB3 -0.00 0.15 0.19 -0.04 1.99 2.29 1gqeA1 GLU 85 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.12 1gqeA1 GLU 85 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 1gqeA1 LEU 86 H -0.00 0.47 -0.26 -0.55 8.37 8.03 1gqeA1 LEU 86 HA 0.01 0.03 0.44 -0.75 4.35 4.08 1gqeA1 LEU 86 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 1gqeA1 LEU 86 HB3 0.00 0.14 0.18 -0.04 1.64 1.92 1gqeA1 LEU 86 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1gqeA1 LEU 86 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1gqeA1 LEU 86 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.51 1gqeA1 ALA 87 H 0.02 0.63 -0.07 -0.55 8.40 8.44 1gqeA1 ALA 87 HA 0.07 -0.06 0.40 -0.75 4.34 4.00 1gqeA1 ALA 87 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 1gqeA1 VAL 88 H 0.12 0.68 -0.13 -0.55 8.24 8.36 1gqeA1 VAL 88 HA 0.10 -0.01 0.47 -0.75 4.13 3.93 1gqeA1 VAL 88 HB 0.08 0.10 0.16 -0.04 2.12 2.42 1gqeA1 VAL 88 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1gqeA1 VAL 88 HG23 0.25 0.03 0.04 -0.04 0.95 1.22 1gqeA1 GLU 89 H 0.04 0.56 -0.03 -0.55 8.60 8.63 1gqeA1 GLU 89 HA 0.02 0.02 0.44 -0.75 4.29 4.02 1gqeA1 GLU 89 HB2 0.02 0.11 0.20 -0.04 2.09 2.38 1gqeA1 GLU 89 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1gqeA1 GLU 89 HG2 0.02 -0.04 0.07 -0.04 2.34 2.34 1gqeA1 GLU 89 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 1gqeA1 ALA 90 H 0.03 0.45 -0.26 -0.55 8.40 8.08 1gqeA1 ALA 90 HA 0.01 0.12 0.66 -0.75 4.34 4.38 1gqeA1 ALA 90 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1gqeA1 ASP 91 H 0.03 0.31 -0.39 -0.55 8.40 7.81 1gqeA1 ASP 91 HA 0.01 0.01 0.33 -0.75 4.63 4.22 1gqeA1 ASP 91 HB2 0.00 0.06 -0.13 -0.04 2.71 2.59 1gqeA1 ASP 91 HB3 0.00 0.15 0.14 -0.04 2.70 2.95 1gqeA1 ASP 92 H 0.05 0.50 -0.08 -0.55 8.40 8.32 1gqeA1 ASP 92 HA 0.02 0.16 0.81 -0.75 4.63 4.87 1gqeA1 ASP 92 HB2 0.03 0.15 -0.02 -0.04 2.71 2.83 1gqeA1 ASP 92 HB3 0.05 -0.05 0.20 -0.04 2.70 2.86 1gqeA1 GLU 93 H 0.01 0.34 0.11 -0.55 8.60 8.51 1gqeA1 GLU 93 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1gqeA1 GLU 93 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 1gqeA1 GLU 93 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1gqeA1 GLU 93 HG2 -0.01 0.08 0.10 -0.04 2.34 2.47 1gqeA1 GLU 93 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1gqeA1 GLU 94 H 0.03 0.13 -0.11 -0.55 8.60 8.11 1gqeA1 GLU 94 HA 0.05 0.11 0.44 -0.75 4.29 4.12 1gqeA1 GLU 94 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 1gqeA1 GLU 94 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1gqeA1 GLU 94 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1gqeA1 GLU 94 HG3 0.02 -0.05 0.07 -0.04 2.34 2.33 1gqeA1 THR 95 H 0.06 0.15 -0.20 -0.55 8.28 7.74 1gqeA1 THR 95 HA 0.03 0.08 0.45 -0.75 4.39 4.19 1gqeA1 THR 95 HB 0.05 0.09 0.11 -0.04 4.32 4.53 1gqeA1 THR 95 HG23 0.00 0.01 -0.10 -0.04 1.22 1.10 1gqeA1 PHE 96 H 0.19 0.39 -0.23 -0.55 8.34 8.14 1gqeA1 PHE 96 HA -0.00 0.02 0.38 -0.75 4.62 4.26 1gqeA1 PHE 96 HB2 -0.00 0.08 0.07 -0.04 3.15 3.25 1gqeA1 PHE 96 HB3 -0.00 0.14 0.12 -0.04 3.06 3.28 1gqeA1 PHE 96 HD2 -0.00 0.02 -0.20 -0.04 7.28 7.06 1gqeA1 PHE 96 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1gqeA1 PHE 96 HZ -0.00 -0.08 -0.01 -0.04 7.32 7.18 1gqeA1 ASN 97 H 0.18 0.53 -0.11 -0.55 8.53 8.58 1gqeA1 ASN 97 HA 0.16 0.01 0.38 -0.75 4.76 4.56 1gqeA1 ASN 97 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 1gqeA1 ASN 97 HB3 0.06 -0.02 0.03 -0.04 2.79 2.81 1gqeA1 ASN 97 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.91 1gqeA1 ASN 97 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1gqeA1 GLU 98 H 0.04 0.46 -0.21 -0.55 8.60 8.34 1gqeA1 GLU 98 HA 0.00 0.03 0.43 -0.75 4.29 4.00 1gqeA1 GLU 98 HB2 -0.00 0.09 0.14 -0.04 2.09 2.27 1gqeA1 GLU 98 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.97 1gqeA1 GLU 98 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1gqeA1 GLU 98 HG3 0.02 0.50 0.19 -0.04 2.34 3.01 1gqeA1 ALA 99 H -0.06 0.56 -0.16 -0.55 8.40 8.20 1gqeA1 ALA 99 HA -0.07 0.01 0.44 -0.75 4.34 3.97 1gqeA1 ALA 99 HB3 -0.20 0.04 0.09 -0.04 1.41 1.30 1gqeA1 VAL 100 H -0.09 0.56 -0.10 -0.55 8.24 8.06 1gqeA1 VAL 100 HA -0.07 0.01 0.50 -0.75 4.13 3.81 1gqeA1 VAL 100 HB 0.05 0.11 0.12 -0.04 2.12 2.35 1gqeA1 VAL 100 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1gqeA1 VAL 100 HG23 -0.06 0.03 0.02 -0.04 0.95 0.90 1gqeA1 ALA 101 H -0.01 0.49 -0.25 -0.55 8.40 8.08 1gqeA1 ALA 101 HA -0.00 0.01 0.46 -0.75 4.34 4.06 1gqeA1 ALA 101 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1gqeA1 GLU 102 H -0.03 0.45 -0.18 -0.55 8.60 8.30 1gqeA1 GLU 102 HA -0.02 0.04 0.47 -0.75 4.29 4.03 1gqeA1 GLU 102 HB2 -0.04 0.14 0.18 -0.04 2.09 2.33 1gqeA1 GLU 102 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1gqeA1 GLU 102 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 1gqeA1 GLU 102 HG3 -0.02 0.25 0.09 -0.04 2.34 2.61 1gqeA1 LEU 103 H -0.04 0.47 -0.16 -0.55 8.37 8.10 1gqeA1 LEU 103 HA -0.02 0.01 0.39 -0.75 4.35 3.97 1gqeA1 LEU 103 HB2 -0.05 0.05 0.13 -0.04 1.64 1.72 1gqeA1 LEU 103 HB3 -0.03 0.12 0.16 -0.04 1.64 1.86 1gqeA1 LEU 103 HG -0.02 -0.00 -0.12 -0.04 1.64 1.46 1gqeA1 LEU 103 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1gqeA1 LEU 103 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1gqeA1 ASP 104 H -0.01 0.54 -0.23 -0.55 8.40 8.15 1gqeA1 ASP 104 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 1gqeA1 ASP 104 HB2 -0.00 0.18 0.20 -0.04 2.71 3.05 1gqeA1 ASP 104 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.62 1gqeA1 ALA 105 H -0.01 0.44 -0.18 -0.55 8.40 8.10 1gqeA1 ALA 105 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1gqeA1 ALA 105 HB3 -0.01 0.04 0.13 -0.04 1.41 1.52 1gqeA1 LEU 106 H -0.01 0.48 -0.20 -0.55 8.37 8.10 1gqeA1 LEU 106 HA -0.00 0.04 0.45 -0.75 4.35 4.08 1gqeA1 LEU 106 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 1gqeA1 LEU 106 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1gqeA1 LEU 106 HG -0.01 0.17 0.02 -0.04 1.64 1.78 1gqeA1 LEU 106 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.63 1gqeA1 LEU 106 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1gqeA1 GLU 107 H 0.00 0.57 -0.09 -0.55 8.60 8.53 1gqeA1 GLU 107 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1gqeA1 GLU 107 HB2 0.00 -0.03 0.09 -0.04 2.09 2.12 1gqeA1 GLU 107 HB3 0.01 0.11 0.16 -0.04 1.99 2.22 1gqeA1 GLU 107 HG2 0.02 0.02 -0.21 -0.04 2.34 2.14 1gqeA1 GLU 107 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1gqeA1 GLU 108 H 0.01 0.51 -0.20 -0.55 8.60 8.37 1gqeA1 GLU 108 HA 0.03 -0.02 0.40 -0.75 4.29 3.95 1gqeA1 GLU 108 HB2 -0.01 0.15 0.17 -0.04 2.09 2.36 1gqeA1 GLU 108 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 1gqeA1 GLU 108 HG2 0.01 -0.08 0.03 -0.04 2.34 2.25 1gqeA1 GLU 108 HG3 0.00 0.36 0.11 -0.04 2.34 2.77 1gqeA1 LYS 109 H 0.01 0.45 -0.18 -0.55 8.42 8.15 1gqeA1 LYS 109 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1gqeA1 LYS 109 HB2 0.01 0.17 0.22 -0.04 1.87 2.23 1gqeA1 LYS 109 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1gqeA1 LYS 109 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1gqeA1 LYS 109 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 1gqeA1 LYS 109 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1gqeA1 LYS 109 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1gqeA1 LYS 109 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1gqeA1 LYS 109 HE3 0.00 -0.04 0.01 -0.04 2.99 2.91 1gqeA1 LEU 110 H 0.03 0.52 -0.09 -0.55 8.37 8.28 1gqeA1 LEU 110 HA 0.05 0.03 0.41 -0.75 4.35 4.09 1gqeA1 LEU 110 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1gqeA1 LEU 110 HB3 0.02 0.06 0.18 -0.04 1.64 1.86 1gqeA1 LEU 110 HG 0.01 0.00 -0.26 -0.04 1.64 1.35 1gqeA1 LEU 110 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1gqeA1 LEU 110 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1gqeA1 ALA 111 H 0.06 0.75 -0.06 -0.55 8.40 8.60 1gqeA1 ALA 111 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 1gqeA1 ALA 111 HB3 0.12 -0.00 0.08 -0.04 1.41 1.57 1gqeA1 GLN 112 H 0.15 0.50 -0.24 -0.55 8.47 8.33 1gqeA1 GLN 112 HA 0.58 0.01 0.46 -0.75 4.36 4.66 1gqeA1 GLN 112 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 1gqeA1 GLN 112 HB3 0.09 0.16 0.19 -0.04 2.02 2.42 1gqeA1 GLN 112 HG2 0.26 0.03 -0.33 -0.04 2.40 2.31 1gqeA1 GLN 112 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1gqeA1 GLN 112 HE21 -0.17 0.03 0.01 -0.04 6.97 6.80 1gqeA1 GLN 112 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 1gqeA1 LEU 113 H 0.16 0.48 -0.08 -0.55 8.37 8.39 1gqeA1 LEU 113 HA 0.23 0.05 0.45 -0.75 4.35 4.32 1gqeA1 LEU 113 HB2 0.11 0.06 0.15 -0.04 1.64 1.92 1gqeA1 LEU 113 HB3 0.09 0.06 0.12 -0.04 1.64 1.87 1gqeA1 LEU 113 HG 0.10 -0.05 -0.04 -0.04 1.64 1.60 1gqeA1 LEU 113 HD13 0.13 0.00 0.03 -0.04 0.93 1.05 1gqeA1 LEU 113 HD23 0.09 -0.01 0.04 -0.04 0.89 0.96 1gqeA1 GLU 114 H 0.09 0.41 -0.37 -0.55 8.60 8.18 1gqeA1 GLU 114 HA -0.08 -0.01 0.40 -0.75 4.29 3.86 1gqeA1 GLU 114 HB2 -0.19 0.20 0.09 -0.04 2.09 2.15 1gqeA1 GLU 114 HB3 -0.25 -0.08 0.07 -0.04 1.99 1.69 1gqeA1 GLU 114 HG2 -0.07 -0.07 0.01 -0.04 2.34 2.17 1gqeA1 GLU 114 HG3 -0.01 0.40 0.00 -0.04 2.34 2.69 1gqeA1 PHE 115 H 0.23 0.42 -0.51 -0.55 8.34 7.93 1gqeA1 PHE 115 HA -0.30 0.03 0.45 -0.75 4.62 4.04 1gqeA1 PHE 115 HB2 0.13 0.27 0.12 -0.04 3.15 3.64 1gqeA1 PHE 115 HB3 -0.88 -0.02 0.05 -0.04 3.06 2.17 1gqeA1 PHE 115 HD2 -0.05 0.10 0.09 -0.04 7.28 7.39 1gqeA1 PHE 115 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.37 1gqeA1 PHE 115 HZ 0.07 -0.08 -0.03 -0.04 7.32 7.24 1gqeA1 ARG 116 H -0.01 0.46 -0.42 -0.55 8.46 7.93 1gqeA1 ARG 116 HA -0.07 0.01 0.37 -0.75 4.34 3.89 1gqeA1 ARG 116 HB2 0.06 0.03 0.03 -0.04 1.90 1.97 1gqeA1 ARG 116 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1gqeA1 ARG 116 HG2 0.09 0.11 0.11 -0.04 1.67 1.94 1gqeA1 ARG 116 HG3 0.04 -0.08 0.03 -0.04 1.67 1.62 1gqeA1 ARG 116 HD2 -0.56 -0.02 0.02 -0.04 3.22 2.62 1gqeA1 ARG 116 HD3 -0.18 0.02 -0.03 -0.04 3.22 2.99 1gqeA1 ARG 117 H -0.20 0.29 -0.50 -0.55 8.46 7.50 1gqeA1 ARG 117 HA 0.07 0.02 0.18 -0.75 4.34 3.86 1gqeA1 ARG 117 HB2 -0.57 -0.06 0.06 -0.04 1.90 1.30 1gqeA1 ARG 117 HB3 -0.34 0.12 0.11 -0.04 1.80 1.64 1gqeA1 ARG 117 HG2 -0.22 0.02 0.07 -0.04 1.67 1.50 1gqeA1 ARG 117 HG3 -0.54 -0.05 0.04 -0.04 1.67 1.08 1gqeA1 ARG 117 HD2 -0.30 0.03 0.03 -0.04 3.22 2.93 1gqeA1 ARG 117 HD3 -0.27 -0.07 0.02 -0.04 3.22 2.86 1gqeA1 PHE 119 HA 0.02 -0.19 0.34 -0.75 4.62 4.03 1gqeA1 PHE 119 HB2 -0.01 0.11 0.18 -0.04 3.15 3.38 1gqeA1 PHE 119 HB3 0.23 -0.19 0.04 -0.04 3.06 3.10 1gqeA1 PHE 119 HD2 -0.28 -0.06 0.02 -0.04 7.28 6.93 1gqeA1 PHE 119 HE2 -0.33 0.06 -0.17 -0.04 7.38 6.90 1gqeA1 PHE 119 HZ -2.36 -0.03 -0.16 -0.04 7.32 4.73 1gqeA1 SER 120 H 0.14 0.10 0.22 -0.55 8.46 8.37 1gqeA1 SER 120 HA 0.12 0.20 0.74 -0.75 4.49 4.79 1gqeA1 SER 120 HB2 0.07 -0.07 0.12 -0.04 3.95 4.02 1gqeA1 SER 120 HB3 0.07 0.12 0.11 -0.04 3.93 4.19 1gqeA1 GLY 121 H 0.16 0.05 -0.01 -0.55 8.43 8.08 1gqeA1 GLY 121 HA2 0.10 0.06 0.43 -0.51 4.01 4.08 1gqeA1 GLY 121 HA3 0.15 0.00 0.29 -0.51 4.01 3.94 1gqeA1 GLU 122 H 0.05 0.15 0.18 -0.55 8.60 8.43 1gqeA1 GLU 122 HA -0.09 0.15 0.37 -0.75 4.29 3.96 1gqeA1 GLU 122 HB2 -0.35 -0.01 0.01 -0.04 2.09 1.70 1gqeA1 GLU 122 HB3 -0.28 0.02 0.10 -0.04 1.99 1.79 1gqeA1 GLU 122 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 1gqeA1 GLU 122 HG3 -0.01 0.08 0.12 -0.04 2.34 2.48 1gqeA1 TYR 123 H 0.14 0.05 -0.30 -0.55 8.29 7.64 1gqeA1 TYR 123 HA -0.04 0.25 0.94 -0.75 4.56 4.96 1gqeA1 TYR 123 HB2 -0.03 0.02 -0.02 -0.04 3.06 2.99 1gqeA1 TYR 123 HB3 -0.16 -0.01 0.13 -0.04 2.98 2.90 1gqeA1 TYR 123 HD2 0.02 0.00 -0.02 -0.04 7.15 7.11 1gqeA1 TYR 123 HE2 -0.08 0.00 -0.05 -0.04 6.85 6.68 1gqeA1 ASP 124 H 0.13 0.52 -0.35 -0.55 8.40 8.16 1gqeA1 ASP 124 HA 0.18 0.02 0.27 -0.75 4.63 4.35 1gqeA1 ASP 124 HB2 0.21 0.24 -0.01 -0.04 2.71 3.11 1gqeA1 ASP 124 HB3 -0.05 0.04 0.03 -0.04 2.70 2.68 1gqeA1 SER 125 H -0.20 0.16 -0.40 -0.55 8.46 7.47 1gqeA1 SER 125 HA -1.44 0.05 0.61 -0.75 4.49 2.95 1gqeA1 SER 125 HB2 -0.63 -0.05 0.12 -0.04 3.95 3.35 1gqeA1 SER 125 HB3 -0.86 0.09 0.06 -0.04 3.93 3.18 1gqeA1 ALA 126 H -0.08 0.41 -0.31 -0.55 8.40 7.88 1gqeA1 ALA 126 HA -0.13 0.04 0.54 -0.75 4.34 4.04 1gqeA1 ALA 126 HB3 -0.07 0.02 0.21 -0.04 1.41 1.52 1gqeA1 ASP 127 H -0.16 0.06 0.26 -0.55 8.40 8.01 1gqeA1 ASP 127 HA -0.23 0.07 0.71 -0.75 4.63 4.43 1gqeA1 ASP 127 HB2 -0.23 -0.05 0.10 -0.04 2.71 2.49 1gqeA1 ASP 127 HB3 -0.27 0.11 0.18 -0.04 2.70 2.69 1gqeA1 CYS 128 H -0.33 0.66 0.36 -0.55 8.50 8.65 1gqeA1 CYS 128 HA -0.40 0.04 0.77 -0.75 4.58 4.23 1gqeA1 CYS 128 HB2 -0.09 0.06 -0.02 -0.04 2.97 2.88 1gqeA1 CYS 128 HB3 0.00 0.02 -0.35 -0.04 2.97 2.60 1gqeA1 TYR 129 H -0.46 0.67 0.39 -0.55 8.29 8.34 1gqeA1 TYR 129 HA -0.29 0.26 1.13 -0.75 4.56 4.90 1gqeA1 TYR 129 HB2 -2.09 0.02 0.11 -0.04 3.06 1.06 1gqeA1 TYR 129 HB3 -0.58 -0.03 0.02 -0.04 2.98 2.35 1gqeA1 TYR 129 HD2 -0.33 0.06 -0.16 -0.04 7.15 6.67 1gqeA1 TYR 129 HE2 -0.10 -0.04 -0.14 -0.04 6.85 6.54 1gqeA1 LEU 130 H -0.05 0.55 0.36 -0.55 8.37 8.69 1gqeA1 LEU 130 HA -0.09 0.29 0.98 -0.75 4.35 4.78 1gqeA1 LEU 130 HB2 -0.14 0.04 -0.10 -0.04 1.64 1.39 1gqeA1 LEU 130 HB3 -0.07 -0.04 0.12 -0.04 1.64 1.60 1gqeA1 LEU 130 HG -0.10 -0.07 -0.38 -0.04 1.64 1.05 1gqeA1 LEU 130 HD13 -0.25 0.02 -0.16 -0.04 0.93 0.50 1gqeA1 LEU 130 HD23 -0.41 0.01 -0.13 -0.04 0.89 0.32 1gqeA1 ASP 131 H 0.14 0.74 0.35 -0.55 8.40 9.08 1gqeA1 ASP 131 HA 0.12 0.24 1.16 -0.75 4.63 5.39 1gqeA1 ASP 131 HB2 0.32 0.02 0.23 -0.04 2.71 3.25 1gqeA1 ASP 131 HB3 0.17 -0.00 -0.02 -0.04 2.70 2.81 1gqeA1 ILE 132 H 0.06 0.60 0.40 -0.55 8.25 8.76 1gqeA1 ILE 132 HA 0.06 0.45 1.17 -0.75 4.18 5.10 1gqeA1 ILE 132 HB 0.00 -0.11 0.07 -0.04 1.89 1.81 1gqeA1 ILE 132 HG12 -0.05 0.07 -0.11 -0.04 1.49 1.36 1gqeA1 ILE 132 HG13 -0.03 -0.09 -0.36 -0.04 1.21 0.69 1gqeA1 ILE 132 HG23 -0.08 0.03 -0.14 -0.04 0.93 0.70 1gqeA1 ILE 132 HD13 0.04 0.01 -0.22 -0.04 0.88 0.66 1gqeA1 GLN 133 H 0.08 0.57 0.30 -0.55 8.47 8.88 1gqeA1 GLN 133 HA 0.04 0.23 1.09 -0.75 4.36 4.97 1gqeA1 GLN 133 HB2 0.09 -0.01 -0.09 -0.04 2.15 2.10 1gqeA1 GLN 133 HB3 0.12 -0.07 0.11 -0.04 2.02 2.13 1gqeA1 GLN 133 HG2 0.06 -0.07 -0.04 -0.04 2.40 2.30 1gqeA1 GLN 133 HG3 0.06 0.17 -0.25 -0.04 2.39 2.32 1gqeA1 GLN 133 HE21 0.02 -0.15 0.04 -0.04 6.97 6.84 1gqeA1 GLN 133 HE22 0.04 0.30 0.13 -0.04 7.69 8.11 1gqeA1 ALA 134 H 0.03 0.69 0.29 -0.55 8.40 8.87 1gqeA1 ALA 134 HA 0.06 0.01 0.64 -0.75 4.34 4.30 1gqeA1 ALA 134 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 1gqeA1 GLY 135 H 0.17 0.34 0.43 -0.55 8.43 8.82 1gqeA1 GLY 135 HA2 0.10 0.13 0.55 -0.51 4.01 4.28 1gqeA1 GLY 135 HA3 0.19 0.04 0.46 -0.51 4.01 4.20 1gqeA1 SER 136 H 0.10 0.18 0.12 -0.55 8.46 8.32 1gqeA1 SER 136 HA 0.05 0.14 0.69 -0.75 4.49 4.61 1gqeA1 SER 136 HB2 0.05 0.02 0.23 -0.04 3.95 4.22 1gqeA1 SER 136 HB3 0.04 -0.01 0.22 -0.04 3.93 4.15 1gqeA1 GLY 137 H 0.08 0.45 -0.26 -0.55 8.43 8.16 1gqeA1 GLY 137 HA2 0.07 0.28 0.90 -0.51 4.01 4.75 1gqeA1 GLY 137 HA3 0.09 -0.01 0.32 -0.51 4.01 3.90 1gqeA1 GLY 138 H 0.03 0.18 -0.01 -0.55 8.43 8.09 1gqeA1 GLY 138 HA2 -0.01 0.13 0.32 -0.51 4.01 3.93 1gqeA1 GLY 138 HA3 -0.02 0.05 0.39 -0.51 4.01 3.92 1gqeA1 THR 139 H -0.11 0.19 0.19 -0.55 8.28 8.01 1gqeA1 THR 139 HA -0.20 0.07 0.39 -0.75 4.39 3.89 1gqeA1 THR 139 HB -0.39 0.02 0.10 -0.04 4.32 4.00 1gqeA1 THR 139 HG23 -1.07 0.01 -0.12 -0.04 1.22 -0.01 1gqeA1 GLU 140 H -0.10 0.18 -0.08 -0.55 8.60 8.05 1gqeA1 GLU 140 HA 0.17 0.05 0.38 -0.75 4.29 4.13 1gqeA1 GLU 140 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.03 1gqeA1 GLU 140 HB3 -0.02 0.20 0.10 -0.04 1.99 2.24 1gqeA1 GLU 140 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.13 1gqeA1 GLU 140 HG3 0.01 0.01 -0.35 -0.04 2.34 1.97 1gqeA1 ALA 141 H 0.03 0.35 -0.48 -0.55 8.40 7.76 1gqeA1 ALA 141 HA 0.21 0.04 0.36 -0.75 4.34 4.20 1gqeA1 ALA 141 HB3 0.12 0.03 -0.01 -0.04 1.41 1.51 1gqeA1 GLN 142 H 0.01 0.41 -0.27 -0.55 8.47 8.09 1gqeA1 GLN 142 HA 0.04 0.25 0.61 -0.75 4.36 4.51 1gqeA1 GLN 142 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.13 1gqeA1 GLN 142 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.90 1gqeA1 GLN 142 HG2 0.00 0.08 -0.22 -0.04 2.40 2.22 1gqeA1 GLN 142 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.33 1gqeA1 GLN 142 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.77 1gqeA1 GLN 142 HE22 -0.00 0.09 -0.04 -0.04 7.69 7.70 1gqeA1 ASP 143 H 0.06 0.52 -0.20 -0.55 8.40 8.23 1gqeA1 ASP 143 HA 0.11 -0.07 0.42 -0.75 4.63 4.34 1gqeA1 ASP 143 HB2 0.24 0.00 0.04 -0.04 2.71 2.95 1gqeA1 ASP 143 HB3 0.30 0.11 0.08 -0.04 2.70 3.15 1gqeA1 TRP 144 H 0.30 0.39 -0.25 -0.55 7.97 7.87 1gqeA1 TRP 144 HA -0.02 0.02 0.32 -0.75 4.62 4.18 1gqeA1 TRP 144 HB2 -0.02 -0.06 0.04 -0.04 3.23 3.15 1gqeA1 TRP 144 HB3 -0.01 0.12 0.13 -0.04 3.23 3.43 1gqeA1 TRP 144 HD1 -0.01 -0.12 -0.40 -0.04 7.22 6.66 1gqeA1 TRP 144 HE1 0.00 0.44 -0.02 -0.04 10.20 10.58 1gqeA1 TRP 144 HE3 -0.10 0.00 0.04 -0.04 7.59 7.49 1gqeA1 TRP 144 HZ2 -0.42 -0.05 -0.37 -0.04 7.44 6.56 1gqeA1 TRP 144 HZ3 -0.29 -0.01 -0.05 -0.04 7.13 6.74 1gqeA1 TRP 144 HH2 -1.79 -0.02 -0.12 -0.04 7.19 5.22 1gqeA1 ALA 145 H 0.07 0.43 -0.16 -0.55 8.40 8.19 1gqeA1 ALA 145 HA -0.37 0.04 0.30 -0.75 4.34 3.55 1gqeA1 ALA 145 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1gqeA1 SER 146 H 0.01 0.32 -0.39 -0.55 8.46 7.86 1gqeA1 SER 146 HA -0.02 0.01 0.27 -0.75 4.49 4.01 1gqeA1 SER 146 HB2 0.03 -0.04 0.09 -0.04 3.95 3.98 1gqeA1 SER 146 HB3 0.03 -0.18 0.15 -0.04 3.93 3.88 1gqeA1 LEU 148 HA -0.44 -0.07 0.25 -0.75 4.35 3.33 1gqeA1 LEU 148 HB2 -0.46 0.08 0.05 -0.04 1.64 1.28 1gqeA1 LEU 148 HB3 -0.28 -0.03 -0.11 -0.04 1.64 1.18 1gqeA1 LEU 148 HG -1.96 0.07 0.01 -0.04 1.64 -0.28 1gqeA1 LEU 148 HD13 -1.07 -0.03 -0.13 -0.04 0.93 -0.34 1gqeA1 LEU 148 HD23 -0.84 -0.02 -0.05 -0.04 0.89 -0.05 1gqeA1 GLU 149 H -0.10 0.50 -0.86 -0.55 8.60 7.60 1gqeA1 GLU 149 HA 0.08 -0.02 0.34 -0.75 4.29 3.93 1gqeA1 GLU 149 HB2 -0.00 -0.01 -0.01 -0.04 2.09 2.03 1gqeA1 GLU 149 HB3 -0.00 0.12 0.10 -0.04 1.99 2.17 1gqeA1 GLU 149 HG2 0.04 -0.01 -0.35 -0.04 2.34 1.98 1gqeA1 GLU 149 HG3 0.04 -0.05 -0.08 -0.04 2.34 2.21 1gqeA1 ARG 150 H -0.01 0.55 0.19 -0.55 8.46 8.63 1gqeA1 ARG 150 HA 0.03 -0.05 0.27 -0.75 4.34 3.84 1gqeA1 ARG 150 HB2 0.02 -0.02 0.10 -0.04 1.90 1.95 1gqeA1 ARG 150 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 1gqeA1 ARG 150 HG2 0.02 0.10 0.06 -0.04 1.67 1.82 1gqeA1 ARG 150 HG3 0.03 -0.08 0.06 -0.04 1.67 1.64 1gqeA1 ARG 150 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 1gqeA1 ARG 150 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 1gqeA1 TYR 152 HA 0.20 -0.13 0.30 -0.75 4.56 4.18 1gqeA1 TYR 152 HB2 0.02 0.11 0.04 -0.04 3.06 3.19 1gqeA1 TYR 152 HB3 0.12 -0.09 -0.10 -0.04 2.98 2.87 1gqeA1 TYR 152 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.92 1gqeA1 TYR 152 HE2 -0.32 -0.02 -0.07 -0.04 6.85 6.40 1gqeA1 LEU 153 H 0.15 0.71 -0.68 -0.55 8.37 8.00 1gqeA1 LEU 153 HA 0.15 -0.02 0.41 -0.75 4.35 4.12 1gqeA1 LEU 153 HB2 0.07 0.13 0.11 -0.04 1.64 1.91 1gqeA1 LEU 153 HB3 0.06 -0.10 -0.03 -0.04 1.64 1.53 1gqeA1 LEU 153 HG 0.09 0.22 -0.03 -0.04 1.64 1.88 1gqeA1 LEU 153 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 1gqeA1 LEU 153 HD23 0.07 -0.04 -0.09 -0.04 0.89 0.79 1gqeA1 ARG 154 H 0.10 0.69 0.24 -0.55 8.46 8.93 1gqeA1 ARG 154 HA 0.03 -0.01 0.46 -0.75 4.34 4.07 1gqeA1 ARG 154 HB2 0.08 0.04 -0.13 -0.04 1.90 1.85 1gqeA1 ARG 154 HB3 0.05 0.08 -0.01 -0.04 1.80 1.88 1gqeA1 ARG 154 HG2 0.03 -0.11 0.03 -0.04 1.67 1.58 1gqeA1 ARG 154 HG3 0.04 0.08 0.08 -0.04 1.67 1.83 1gqeA1 ARG 154 HD2 0.03 -0.11 0.02 -0.04 3.22 3.12 1gqeA1 ARG 154 HD3 0.04 0.08 -0.03 -0.04 3.22 3.26 1gqeA1 TRP 155 H 0.29 0.17 -0.22 -0.55 7.97 7.66 1gqeA1 TRP 155 HA -0.02 0.10 0.51 -0.75 4.62 4.45 1gqeA1 TRP 155 HB2 0.02 0.00 0.13 -0.04 3.23 3.34 1gqeA1 TRP 155 HB3 0.09 0.10 0.12 -0.04 3.23 3.50 1gqeA1 TRP 155 HD1 -0.00 -0.03 0.17 -0.04 7.22 7.32 1gqeA1 TRP 155 HE1 -0.06 -0.09 -0.06 -0.04 10.20 9.95 1gqeA1 TRP 155 HE3 0.22 0.10 -0.09 -0.04 7.59 7.78 1gqeA1 TRP 155 HZ2 0.10 0.02 -0.11 -0.04 7.44 7.41 1gqeA1 TRP 155 HZ3 0.27 -0.02 -0.15 -0.04 7.13 7.19 1gqeA1 TRP 155 HH2 0.46 0.02 -0.29 -0.04 7.19 7.34 1gqeA1 ALA 156 H 0.31 0.69 -0.16 -0.55 8.40 8.69 1gqeA1 ALA 156 HA -0.56 -0.01 0.28 -0.75 4.34 3.30 1gqeA1 ALA 156 HB3 0.18 0.03 -0.01 -0.04 1.41 1.58 1gqeA1 GLU 157 H -0.06 0.48 -0.20 -0.55 8.60 8.28 1gqeA1 GLU 157 HA -0.12 0.12 0.45 -0.75 4.29 3.99 1gqeA1 GLU 157 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1gqeA1 GLU 157 HB3 -0.06 0.11 0.17 -0.04 1.99 2.17 1gqeA1 GLU 157 HG2 -0.08 -0.01 -0.15 -0.04 2.34 2.07 1gqeA1 GLU 157 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.27 1gqeA1 SER 158 H -0.22 0.51 -0.20 -0.55 8.46 8.00 1gqeA1 SER 158 HA -0.19 -0.05 0.37 -0.75 4.49 3.87 1gqeA1 SER 158 HB2 -0.16 -0.13 0.11 -0.04 3.95 3.72 1gqeA1 SER 158 HB3 -0.13 0.07 0.16 -0.04 3.93 4.00 1gqeA1 ARG 159 H -0.73 0.41 -0.47 -0.55 8.46 7.11 1gqeA1 ARG 159 HA -0.67 0.09 0.71 -0.75 4.34 3.71 1gqeA1 ARG 159 HB2 -1.77 0.07 0.05 -0.04 1.90 0.22 1gqeA1 ARG 159 HB3 -1.69 -0.03 0.09 -0.04 1.80 0.12 1gqeA1 ARG 159 HG2 -1.68 0.17 -0.07 -0.04 1.67 0.05 1gqeA1 ARG 159 HG3 -1.72 -0.05 -0.08 -0.04 1.67 -0.21 1gqeA1 ARG 159 HD2 -0.61 0.07 -0.17 -0.04 3.22 2.47 1gqeA1 ARG 159 HD3 -0.49 -0.13 -0.06 -0.04 3.22 2.51 1gqeA1 GLY 160 H -0.39 0.54 -0.27 -0.55 8.43 7.77 1gqeA1 GLY 160 HA2 -0.17 -0.01 0.32 -0.51 4.01 3.65 1gqeA1 GLY 160 HA3 -0.21 0.02 0.55 -0.51 4.01 3.85 1gqeA1 PHE 161 H -0.35 0.49 -0.08 -0.55 8.34 7.85 1gqeA1 PHE 161 HA -0.10 0.16 0.76 -0.75 4.62 4.68 1gqeA1 PHE 161 HB2 -0.20 -0.03 -0.05 -0.04 3.15 2.83 1gqeA1 PHE 161 HB3 -0.09 -0.05 -0.17 -0.04 3.06 2.71 1gqeA1 PHE 161 HD2 -0.21 -0.01 -0.20 -0.04 7.28 6.82 1gqeA1 PHE 161 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 1gqeA1 PHE 161 HZ -0.05 0.10 -0.19 -0.04 7.32 7.14 1gqeA1 LYS 162 H 0.06 0.58 0.35 -0.55 8.42 8.86 1gqeA1 LYS 162 HA 0.02 0.12 0.69 -0.75 4.32 4.39 1gqeA1 LYS 162 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1gqeA1 LYS 162 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 1gqeA1 LYS 162 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 1gqeA1 LYS 162 HG3 0.02 0.10 -0.01 -0.04 1.46 1.53 1gqeA1 LYS 162 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1gqeA1 LYS 162 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1gqeA1 LYS 162 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1gqeA1 LYS 162 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1gqeA1 THR 163 H 0.01 0.19 0.22 -0.55 8.28 8.15 1gqeA1 THR 163 HA 0.00 0.46 1.12 -0.75 4.39 5.21 1gqeA1 THR 163 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1gqeA1 THR 163 HG23 0.07 0.04 -0.28 -0.04 1.22 1.01 1gqeA1 GLU 164 H 0.00 0.44 0.29 -0.55 8.60 8.80 1gqeA1 GLU 164 HA 0.01 0.12 0.79 -0.75 4.29 4.46 1gqeA1 GLU 164 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 1gqeA1 GLU 164 HB3 0.02 0.01 -0.09 -0.04 1.99 1.88 1gqeA1 GLU 164 HG2 -0.00 0.07 -0.29 -0.04 2.34 2.08 1gqeA1 GLU 164 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.19 1gqeA1 ILE 165 H 0.02 0.18 0.12 -0.55 8.25 8.02 1gqeA1 ILE 165 HA 0.04 0.16 0.80 -0.75 4.18 4.43 1gqeA1 ILE 165 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1gqeA1 ILE 165 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1gqeA1 ILE 165 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1gqeA1 ILE 165 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 1gqeA1 ILE 165 HD13 0.04 0.02 -0.11 -0.04 0.88 0.78 1gqeA1 ILE 166 H 0.06 0.62 0.46 -0.55 8.25 8.83 1gqeA1 ILE 166 HA 0.04 0.00 0.63 -0.75 4.18 4.10 1gqeA1 ILE 166 HB 0.08 0.06 0.13 -0.04 1.89 2.11 1gqeA1 ILE 166 HG12 0.09 0.07 0.01 -0.04 1.49 1.63 1gqeA1 ILE 166 HG13 0.20 0.03 -0.07 -0.04 1.21 1.32 1gqeA1 ILE 166 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 1gqeA1 ILE 166 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 1gqeA1 GLU 167 H 0.06 0.39 0.31 -0.55 8.60 8.81 1gqeA1 GLU 167 HA 0.07 0.10 0.69 -0.75 4.29 4.39 1gqeA1 GLU 167 HB2 0.07 0.17 -0.26 -0.04 2.09 2.03 1gqeA1 GLU 167 HB3 0.06 -0.06 -0.01 -0.04 1.99 1.94 1gqeA1 GLU 167 HG2 0.14 -0.00 -0.11 -0.04 2.34 2.32 1gqeA1 GLU 167 HG3 0.07 0.01 -0.18 -0.04 2.34 2.20 1gqeA1 GLU 168 H 0.07 0.26 0.05 -0.55 8.60 8.44 1gqeA1 GLU 168 HA 0.04 0.26 0.65 -0.75 4.29 4.49 1gqeA1 GLU 168 HB2 0.03 0.04 -0.13 -0.04 2.09 1.99 1gqeA1 GLU 168 HB3 0.03 -0.01 0.00 -0.04 1.99 1.98 1gqeA1 GLU 168 HG2 0.02 -0.05 -0.27 -0.04 2.34 2.00 1gqeA1 GLU 168 HG3 0.03 0.09 0.08 -0.04 2.34 2.49 1gqeA1 SER 169 H 0.03 0.65 0.23 -0.55 8.46 8.82 1gqeA1 SER 169 HA 0.03 0.17 0.88 -0.75 4.49 4.82 1gqeA1 SER 169 HB2 0.01 -0.11 0.16 -0.04 3.95 3.97 1gqeA1 SER 169 HB3 0.01 0.08 0.02 -0.04 3.93 4.00 1gqeA1 GLU 170 H 0.02 0.17 0.08 -0.55 8.60 8.32 1gqeA1 GLU 170 HA 0.01 0.08 0.73 -0.75 4.29 4.35 1gqeA1 GLU 170 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 1gqeA1 GLU 170 HB3 0.01 0.16 0.05 -0.04 1.99 2.16 1gqeA1 GLU 170 HG2 0.01 0.01 -0.07 -0.04 2.34 2.26 1gqeA1 GLU 170 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.22 1gqeA1 GLY 171 H -0.00 0.68 -0.02 -0.55 8.43 8.54 1gqeA1 GLY 171 HA2 -0.01 0.05 0.45 -0.51 4.01 3.98 1gqeA1 GLY 171 HA3 -0.03 0.14 0.13 -0.51 4.01 3.74 1gqeA1 GLU 172 H -0.03 0.07 0.09 -0.55 8.60 8.18 1gqeA1 GLU 172 HA -0.02 0.15 0.35 -0.75 4.29 4.03 1gqeA1 GLU 172 HB2 -0.04 -0.12 0.13 -0.04 2.09 2.02 1gqeA1 GLU 172 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 1gqeA1 GLU 172 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1gqeA1 GLU 172 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1gqeA1 VAL 173 H -0.08 -0.07 -0.08 -0.55 8.24 7.46 1gqeA1 VAL 173 HA -0.03 0.25 0.83 -0.75 4.13 4.42 1gqeA1 VAL 173 HB -0.19 -0.11 0.08 -0.04 2.12 1.86 1gqeA1 VAL 173 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.79 1gqeA1 VAL 173 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.79 1gqeA1 ALA 174 H -0.12 0.06 0.01 -0.55 8.40 7.81 1gqeA1 ALA 174 HA 0.00 0.20 0.48 -0.75 4.34 4.26 1gqeA1 ALA 174 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 1gqeA1 GLY 175 H 0.04 0.14 0.08 -0.55 8.43 8.15 1gqeA1 GLY 175 HA2 0.04 0.06 0.32 -0.51 4.01 3.93 1gqeA1 GLY 175 HA3 0.03 0.13 -0.05 -0.51 4.01 3.61 1gqeA1 ILE 176 H 0.01 0.58 0.27 -0.55 8.25 8.56 1gqeA1 ILE 176 HA 0.01 0.02 1.07 -0.75 4.18 4.53 1gqeA1 ILE 176 HB 0.01 0.08 0.02 -0.04 1.89 1.96 1gqeA1 ILE 176 HG12 0.00 -0.07 -0.20 -0.04 1.49 1.18 1gqeA1 ILE 176 HG13 -0.00 -0.02 -0.28 -0.04 1.21 0.87 1gqeA1 ILE 176 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 1gqeA1 ILE 176 HD13 -0.00 0.04 -0.38 -0.04 0.88 0.49 1gqeA1 LYS 177 H 0.01 0.81 0.28 -0.55 8.42 8.97 1gqeA1 LYS 177 HA 0.01 0.07 0.80 -0.75 4.32 4.45 1gqeA1 LYS 177 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1gqeA1 LYS 177 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 1gqeA1 LYS 177 HG2 -0.00 -0.08 -0.10 -0.04 1.46 1.24 1gqeA1 LYS 177 HG3 -0.00 0.14 -0.37 -0.04 1.46 1.19 1gqeA1 LYS 177 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1gqeA1 LYS 177 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1gqeA1 LYS 177 HE2 -0.01 -0.17 0.01 -0.04 2.99 2.77 1gqeA1 LYS 177 HE3 -0.01 0.20 -0.00 -0.04 2.99 3.15 1gqeA1 SER 178 H 0.02 0.29 0.28 -0.55 8.46 8.49 1gqeA1 SER 178 HA 0.02 0.35 0.69 -0.75 4.49 4.80 1gqeA1 SER 178 HB2 0.03 0.07 0.10 -0.04 3.95 4.12 1gqeA1 SER 178 HB3 0.02 0.07 -0.18 -0.04 3.93 3.80 1gqeA1 VAL 179 H 0.04 0.60 0.36 -0.55 8.24 8.69 1gqeA1 VAL 179 HA 0.04 0.18 0.55 -0.75 4.13 4.14 1gqeA1 VAL 179 HB 0.03 -0.00 -0.09 -0.04 2.12 2.01 1gqeA1 VAL 179 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1gqeA1 VAL 179 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 1gqeA1 THR 180 H 0.06 0.52 0.39 -0.55 8.28 8.69 1gqeA1 THR 180 HA 0.09 0.37 1.09 -0.75 4.39 5.18 1gqeA1 THR 180 HB 0.07 -0.17 0.23 -0.04 4.32 4.41 1gqeA1 THR 180 HG23 0.11 0.01 -0.10 -0.04 1.22 1.20 1gqeA1 ILE 181 H 0.05 0.72 0.37 -0.55 8.25 8.83 1gqeA1 ILE 181 HA 0.05 0.18 1.19 -0.75 4.18 4.84 1gqeA1 ILE 181 HB 0.02 0.00 0.07 -0.04 1.89 1.94 1gqeA1 ILE 181 HG12 0.04 -0.03 -0.14 -0.04 1.49 1.32 1gqeA1 ILE 181 HG13 0.04 -0.04 -0.24 -0.04 1.21 0.93 1gqeA1 ILE 181 HG23 0.04 0.02 -0.20 -0.04 0.93 0.75 1gqeA1 ILE 181 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 1gqeA1 LYS 182 H 0.02 0.55 0.38 -0.55 8.42 8.82 1gqeA1 LYS 182 HA -0.25 0.25 1.05 -0.75 4.32 4.62 1gqeA1 LYS 182 HB2 0.07 -0.04 0.07 -0.04 1.87 1.93 1gqeA1 LYS 182 HB3 -0.04 -0.08 0.17 -0.04 1.79 1.81 1gqeA1 LYS 182 HG2 -0.25 -0.02 -0.24 -0.04 1.46 0.92 1gqeA1 LYS 182 HG3 -0.76 0.12 -0.01 -0.04 1.46 0.76 1gqeA1 LYS 182 HD2 0.07 0.00 -0.07 -0.04 1.69 1.65 1gqeA1 LYS 182 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.49 1gqeA1 LYS 182 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1gqeA1 LYS 182 HE3 -0.14 -0.02 -0.10 -0.04 2.99 2.68 1gqeA1 ILE 183 H -0.25 0.71 0.28 -0.55 8.25 8.44 1gqeA1 ILE 183 HA -0.04 0.31 0.95 -0.75 4.18 4.64 1gqeA1 ILE 183 HB -0.10 -0.06 0.02 -0.04 1.89 1.70 1gqeA1 ILE 183 HG12 -0.04 -0.01 -0.30 -0.04 1.49 1.10 1gqeA1 ILE 183 HG13 0.09 0.03 -0.18 -0.04 1.21 1.10 1gqeA1 ILE 183 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 1gqeA1 ILE 183 HD13 0.09 0.02 -0.25 -0.04 0.88 0.70 1gqeA1 SER 184 H -0.07 0.74 0.25 -0.55 8.46 8.83 1gqeA1 SER 184 HA -0.21 0.09 1.13 -0.75 4.49 4.74 1gqeA1 SER 184 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.91 1gqeA1 SER 184 HB3 -0.08 0.00 0.02 -0.04 3.93 3.83 1gqeA1 GLY 185 H -0.21 0.26 0.24 -0.55 8.43 8.17 1gqeA1 GLY 185 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1gqeA1 GLY 185 HA3 -0.01 0.19 0.44 -0.51 4.01 4.12 1gqeA1 ASP 186 H 0.20 0.20 0.09 -0.55 8.40 8.35 1gqeA1 ASP 186 HA 0.10 0.03 0.49 -0.75 4.63 4.50 1gqeA1 ASP 186 HB2 0.31 0.06 0.14 -0.04 2.71 3.18 1gqeA1 ASP 186 HB3 0.32 0.05 0.05 -0.04 2.70 3.08 1gqeA1 TYR 187 H -0.12 0.28 0.32 -0.55 8.29 8.21 1gqeA1 TYR 187 HA -0.07 0.11 0.52 -0.75 4.56 4.37 1gqeA1 TYR 187 HB2 0.31 0.12 -0.30 -0.04 3.06 3.15 1gqeA1 TYR 187 HB3 -0.37 -0.06 0.18 -0.04 2.98 2.69 1gqeA1 TYR 187 HD2 -0.18 -0.06 -0.16 -0.04 7.15 6.71 1gqeA1 TYR 187 HE2 0.11 0.04 -0.04 -0.04 6.85 6.92 1gqeA1 ALA 188 H -0.22 0.33 -0.37 -0.55 8.40 7.60 1gqeA1 ALA 188 HA -0.49 0.07 0.18 -0.75 4.34 3.35 1gqeA1 ALA 188 HB3 -0.55 -0.02 -0.09 -0.04 1.41 0.71 1gqeA1 TYR 189 H -0.02 0.61 -0.14 -0.55 8.29 8.19 1gqeA1 TYR 189 HA -0.09 -0.04 0.26 -0.75 4.56 3.93 1gqeA1 TYR 189 HB2 -0.14 0.08 -0.14 -0.04 3.06 2.82 1gqeA1 TYR 189 HB3 -0.11 0.12 0.01 -0.04 2.98 2.95 1gqeA1 TYR 189 HD2 -0.06 -0.02 -0.37 -0.04 7.15 6.66 1gqeA1 TYR 189 HE2 -0.03 0.02 -0.23 -0.04 6.85 6.58 1gqeA1 GLY 190 H -0.17 0.54 -0.11 -0.55 8.43 8.14 1gqeA1 GLY 190 HA2 -0.34 -0.05 0.40 -0.51 4.01 3.52 1gqeA1 GLY 190 HA3 -0.92 0.10 0.32 -0.51 4.01 3.00 1gqeA1 TRP 191 H 0.09 0.55 -0.24 -0.55 7.97 7.83 1gqeA1 TRP 191 HA 0.28 0.06 0.44 -0.75 4.62 4.64 1gqeA1 TRP 191 HB2 0.40 0.13 0.06 -0.04 3.23 3.78 1gqeA1 TRP 191 HB3 0.74 -0.11 -0.07 -0.04 3.23 3.74 1gqeA1 TRP 191 HD1 0.33 0.21 -0.04 -0.04 7.22 7.69 1gqeA1 TRP 191 HE1 0.44 0.00 -0.07 -0.04 10.20 10.53 1gqeA1 TRP 191 HE3 0.29 -0.05 0.00 -0.04 7.59 7.79 1gqeA1 TRP 191 HZ2 0.22 0.20 0.06 -0.04 7.44 7.88 1gqeA1 TRP 191 HZ3 -0.24 -0.13 -0.07 -0.04 7.13 6.66 1gqeA1 TRP 191 HH2 -0.77 -0.03 0.01 -0.04 7.19 6.36 1gqeA1 LEU 192 H 0.14 0.39 -0.26 -0.55 8.37 8.09 1gqeA1 LEU 192 HA 0.03 0.16 0.89 -0.75 4.35 4.68 1gqeA1 LEU 192 HB2 0.36 0.02 -0.09 -0.04 1.64 1.88 1gqeA1 LEU 192 HB3 0.06 0.03 -0.04 -0.04 1.64 1.65 1gqeA1 LEU 192 HG -0.11 -0.06 -0.14 -0.04 1.64 1.29 1gqeA1 LEU 192 HD13 -0.22 -0.00 -0.04 -0.04 0.93 0.63 1gqeA1 LEU 192 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.69 1gqeA1 ARG 193 H -0.23 0.69 -0.00 -0.55 8.46 8.37 1gqeA1 ARG 193 HA -0.16 -0.04 0.27 -0.75 4.34 3.66 1gqeA1 ARG 193 HB2 -0.33 -0.04 0.06 -0.04 1.90 1.54 1gqeA1 ARG 193 HB3 -1.14 0.02 0.08 -0.04 1.80 0.72 1gqeA1 ARG 193 HG2 -0.34 0.25 0.13 -0.04 1.67 1.67 1gqeA1 ARG 193 HG3 -0.17 -0.03 -0.09 -0.04 1.67 1.35 1gqeA1 ARG 193 HD2 -0.22 -0.04 -0.05 -0.04 3.22 2.88 1gqeA1 ARG 193 HD3 -0.99 -0.07 -0.12 -0.04 3.22 1.99 1gqeA1 THR 194 H -0.03 0.23 -0.35 -0.55 8.28 7.58 1gqeA1 THR 194 HA 0.02 0.12 0.50 -0.75 4.39 4.27 1gqeA1 THR 194 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1gqeA1 THR 194 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1gqeA1 GLU 195 H -0.00 0.50 -0.53 -0.55 8.60 8.02 1gqeA1 GLU 195 HA 0.14 0.07 0.64 -0.75 4.29 4.38 1gqeA1 GLU 195 HB2 -0.06 0.20 0.03 -0.04 2.09 2.21 1gqeA1 GLU 195 HB3 0.12 -0.08 0.03 -0.04 1.99 2.02 1gqeA1 GLU 195 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 1gqeA1 GLU 195 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.25 1gqeA1 THR 196 H 0.07 0.35 -0.15 -0.55 8.28 8.01 1gqeA1 THR 196 HA 0.22 0.08 0.44 -0.75 4.39 4.38 1gqeA1 THR 196 HB 0.15 0.07 0.24 -0.04 4.32 4.74 1gqeA1 THR 196 HG23 0.42 0.02 0.10 -0.04 1.22 1.72 1gqeA1 GLY 197 H 0.46 0.53 0.54 -0.55 8.43 9.41 1gqeA1 GLY 197 HA2 0.27 0.27 0.49 -0.51 4.01 4.52 1gqeA1 GLY 197 HA3 0.15 0.13 0.80 -0.51 4.01 4.58 1gqeA1 VAL 198 H 0.05 0.72 0.23 -0.55 8.24 8.69 1gqeA1 VAL 198 HA 0.23 0.23 1.08 -0.75 4.13 4.91 1gqeA1 VAL 198 HB 0.05 -0.05 -0.15 -0.04 2.12 1.93 1gqeA1 VAL 198 HG13 0.28 -0.03 -0.21 -0.04 0.97 0.97 1gqeA1 VAL 198 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1gqeA1 HIS 199 H 0.43 0.78 0.44 -0.55 8.41 9.51 1gqeA1 HIS 199 HA 0.39 0.11 0.97 -0.75 4.63 5.35 1gqeA1 HIS 199 HB2 0.11 0.01 0.15 -0.04 3.26 3.50 1gqeA1 HIS 199 HB3 0.44 -0.02 -0.02 -0.04 3.20 3.56 1gqeA1 HIS 199 HD2 0.16 0.11 -0.07 -0.04 6.97 7.13 1gqeA1 HIS 199 HE1 0.19 -0.03 -0.08 -0.04 7.75 7.78 1gqeA1 ARG 200 H 0.39 0.65 0.41 -0.55 8.46 9.35 1gqeA1 ARG 200 HA 0.04 0.26 1.00 -0.75 4.34 4.89 1gqeA1 ARG 200 HB2 0.25 -0.01 0.04 -0.04 1.90 2.14 1gqeA1 ARG 200 HB3 0.12 -0.04 0.25 -0.04 1.80 2.08 1gqeA1 ARG 200 HG2 -0.21 -0.01 -0.25 -0.04 1.67 1.16 1gqeA1 ARG 200 HG3 -0.48 0.01 -0.04 -0.04 1.67 1.12 1gqeA1 ARG 200 HD2 0.19 0.02 -0.06 -0.04 3.22 3.34 1gqeA1 ARG 200 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 1gqeA1 LEU 201 H -0.53 0.75 0.43 -0.55 8.37 8.47 1gqeA1 LEU 201 HA -0.56 0.23 1.10 -0.75 4.35 4.37 1gqeA1 LEU 201 HB2 -3.37 0.08 -0.02 -0.04 1.64 -1.71 1gqeA1 LEU 201 HB3 -1.49 -0.08 0.12 -0.04 1.64 0.16 1gqeA1 LEU 201 HG -0.54 -0.04 -0.34 -0.04 1.64 0.68 1gqeA1 LEU 201 HD13 -0.67 0.05 0.04 -0.04 0.93 0.31 1gqeA1 LEU 201 HD23 -0.52 -0.00 -0.09 -0.04 0.89 0.23 1gqeA1 VAL 202 H -0.25 0.65 0.37 -0.55 8.24 8.46 1gqeA1 VAL 202 HA -0.17 0.40 1.09 -0.75 4.13 4.69 1gqeA1 VAL 202 HB -0.09 -0.11 0.16 -0.04 2.12 2.04 1gqeA1 VAL 202 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.73 1gqeA1 VAL 202 HG23 -0.12 0.01 -0.25 -0.04 0.95 0.54 1gqeA1 ARG 203 H -0.08 0.65 0.35 -0.55 8.46 8.82 1gqeA1 ARG 203 HA -0.06 -0.03 0.60 -0.75 4.34 4.10 1gqeA1 ARG 203 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 1gqeA1 ARG 203 HB3 -0.12 0.01 -0.17 -0.04 1.80 1.49 1gqeA1 ARG 203 HG2 -0.14 -0.05 -0.22 -0.04 1.67 1.22 1gqeA1 ARG 203 HG3 -0.05 0.03 -0.70 -0.04 1.67 0.91 1gqeA1 ARG 203 HD2 -0.07 0.09 -0.06 -0.04 3.22 3.14 1gqeA1 ARG 203 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.96 1gqeA1 LYS 204 H -0.03 0.14 0.14 -0.55 8.42 8.12 1gqeA1 LYS 204 HA 0.05 0.26 0.60 -0.75 4.32 4.47 1gqeA1 LYS 204 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 1gqeA1 LYS 204 HB3 0.00 0.10 -0.04 -0.04 1.79 1.81 1gqeA1 LYS 204 HG2 -0.01 0.12 -0.17 -0.04 1.46 1.36 1gqeA1 LYS 204 HG3 -0.01 -0.13 -0.02 -0.04 1.46 1.25 1gqeA1 LYS 204 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1gqeA1 LYS 204 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 1gqeA1 LYS 204 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1gqeA1 LYS 204 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1gqeA1 SER 205 H 0.22 0.29 0.19 -0.55 8.46 8.61 1gqeA1 SER 205 HA -0.07 0.17 0.55 -0.75 4.49 4.39 1gqeA1 SER 205 HB2 -0.31 0.05 0.07 -0.04 3.95 3.71 1gqeA1 SER 205 HB3 -0.21 0.02 0.15 -0.04 3.93 3.85 1gqeA1 PRO 206 HA -0.18 0.20 0.47 -0.51 4.44 4.42 1gqeA1 PRO 206 HB2 -0.45 0.03 0.06 -0.04 2.28 1.89 1gqeA1 PRO 206 HB3 -0.24 0.05 0.08 -0.04 2.02 1.87 1gqeA1 PRO 206 HG2 -1.44 -0.01 -0.04 -0.04 2.03 0.50 1gqeA1 PRO 206 HG3 -0.40 0.06 0.03 -0.04 2.03 1.68 1gqeA1 PRO 206 HD2 -0.21 0.01 0.20 -0.04 3.68 3.63 1gqeA1 PRO 206 HD3 -0.17 0.28 0.21 -0.04 3.65 3.92 1gqeA1 PHE 207 H -0.18 -0.04 -0.50 -0.55 8.34 7.06 1gqeA1 PHE 207 HA -0.02 0.23 0.70 -0.75 4.62 4.77 1gqeA1 PHE 207 HB2 -0.09 -0.06 -0.07 -0.04 3.15 2.88 1gqeA1 PHE 207 HB3 -0.04 -0.01 0.05 -0.04 3.06 3.02 1gqeA1 PHE 207 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.11 1gqeA1 PHE 207 HE2 -0.00 0.05 -0.10 -0.04 7.38 7.29 1gqeA1 PHE 207 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 1gqeA1 ASP 208 H -0.00 0.31 -0.26 -0.55 8.40 7.91 1gqeA1 ASP 208 HA 0.07 0.07 0.82 -0.75 4.63 4.84 1gqeA1 ASP 208 HB2 0.09 -0.07 0.03 -0.04 2.71 2.73 1gqeA1 ASP 208 HB3 0.12 0.20 0.16 -0.04 2.70 3.14 1gqeA1 SER 209 H 0.05 0.10 0.14 -0.55 8.46 8.20 1gqeA1 SER 209 HA 0.02 0.09 0.32 -0.75 4.49 4.17 1gqeA1 SER 209 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1gqeA1 SER 209 HB3 0.03 -0.08 0.11 -0.04 3.93 3.95 1gqeA1 GLY 210 H 0.05 -0.08 -0.26 -0.55 8.43 7.59 1gqeA1 GLY 210 HA2 0.01 0.22 0.71 -0.51 4.01 4.44 1gqeA1 GLY 210 HA3 0.02 -0.06 0.29 -0.51 4.01 3.75 1gqeA1 GLY 211 H 0.01 0.12 0.05 -0.55 8.43 8.06 1gqeA1 GLY 211 HA2 0.01 0.27 0.73 -0.51 4.01 4.52 1gqeA1 GLY 211 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1gqeA1 ARG 212 H 0.04 0.14 -0.48 -0.55 8.46 7.61 1gqeA1 ARG 212 HA -0.05 0.08 0.55 -0.75 4.34 4.16 1gqeA1 ARG 212 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.79 1gqeA1 ARG 212 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.70 1gqeA1 ARG 212 HG2 -0.22 -0.04 -0.03 -0.04 1.67 1.35 1gqeA1 ARG 212 HG3 -0.44 0.26 -0.23 -0.04 1.67 1.22 1gqeA1 ARG 212 HD2 -0.10 -0.14 0.16 -0.04 3.22 3.10 1gqeA1 ARG 212 HD3 -0.08 -0.03 0.03 -0.04 3.22 3.10 1gqeA1 ARG 213 H -0.10 0.11 0.17 -0.55 8.46 8.08 1gqeA1 ARG 213 HA -0.04 0.09 0.43 -0.75 4.34 4.06 1gqeA1 ARG 213 HB2 -0.05 0.02 0.09 -0.04 1.90 1.91 1gqeA1 ARG 213 HB3 -0.09 -0.02 0.10 -0.04 1.80 1.76 1gqeA1 ARG 213 HG2 -0.06 0.04 -0.19 -0.04 1.67 1.42 1gqeA1 ARG 213 HG3 -0.04 -0.03 -0.10 -0.04 1.67 1.45 1gqeA1 ARG 213 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1gqeA1 ARG 213 HD3 -0.05 -0.00 -0.10 -0.04 3.22 3.02 1gqeA1 HIS 214 H 0.04 0.70 0.39 -0.55 8.41 8.99 1gqeA1 HIS 214 HA -0.04 0.16 0.98 -0.75 4.63 4.99 1gqeA1 HIS 214 HB2 -0.04 0.03 0.10 -0.04 3.26 3.32 1gqeA1 HIS 214 HB3 -0.04 -0.00 -0.06 -0.04 3.20 3.05 1gqeA1 HIS 214 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 1gqeA1 HIS 214 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.63 1gqeA1 THR 215 H -0.00 0.20 0.17 -0.55 8.28 8.10 1gqeA1 THR 215 HA -0.21 0.42 1.18 -0.75 4.39 5.03 1gqeA1 THR 215 HB -0.06 -0.04 0.14 -0.04 4.32 4.32 1gqeA1 THR 215 HG23 -0.41 0.01 -0.14 -0.04 1.22 0.64 1gqeA1 SER 216 H -0.43 0.73 0.39 -0.55 8.46 8.60 1gqeA1 SER 216 HA -0.12 0.15 0.97 -0.75 4.49 4.74 1gqeA1 SER 216 HB2 -0.31 0.03 -0.02 -0.04 3.95 3.61 1gqeA1 SER 216 HB3 0.10 -0.03 -0.00 -0.04 3.93 3.95 1gqeA1 PHE 217 H 0.25 0.11 0.21 -0.55 8.34 8.35 1gqeA1 PHE 217 HA 0.34 0.38 1.12 -0.75 4.62 5.71 1gqeA1 PHE 217 HB2 0.10 -0.12 0.09 -0.04 3.15 3.18 1gqeA1 PHE 217 HB3 0.13 0.09 -0.02 -0.04 3.06 3.22 1gqeA1 PHE 217 HD2 0.09 -0.00 -0.10 -0.04 7.28 7.22 1gqeA1 PHE 217 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 1gqeA1 PHE 217 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 1gqeA1 SER 218 H 0.47 0.61 0.39 -0.55 8.46 9.39 1gqeA1 SER 218 HA 0.14 0.20 0.93 -0.75 4.49 5.01 1gqeA1 SER 218 HB2 -0.46 0.02 0.03 -0.04 3.95 3.50 1gqeA1 SER 218 HB3 -0.19 0.10 -0.03 -0.04 3.93 3.77 1gqeA1 SER 219 H 0.12 0.52 0.33 -0.55 8.46 8.89 1gqeA1 SER 219 HA 0.25 0.26 1.14 -0.75 4.49 5.39 1gqeA1 SER 219 HB2 0.31 0.08 -0.00 -0.04 3.95 4.29 1gqeA1 SER 219 HB3 0.09 -0.06 -0.01 -0.04 3.93 3.91 1gqeA1 ALA 220 H 0.40 0.70 0.44 -0.55 8.40 9.39 1gqeA1 ALA 220 HA 0.13 0.30 1.04 -0.75 4.34 5.05 1gqeA1 ALA 220 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1gqeA1 PHE 221 H 0.18 0.58 0.30 -0.55 8.34 8.85 1gqeA1 PHE 221 HA -0.13 0.14 0.97 -0.75 4.62 4.84 1gqeA1 PHE 221 HB2 -0.48 -0.00 -0.10 -0.04 3.15 2.53 1gqeA1 PHE 221 HB3 -0.12 -0.06 0.15 -0.04 3.06 2.99 1gqeA1 PHE 221 HD2 -0.81 -0.02 0.01 -0.04 7.28 6.42 1gqeA1 PHE 221 HE2 -0.76 -0.01 -0.04 -0.04 7.38 6.53 1gqeA1 PHE 221 HZ -0.40 0.02 -0.04 -0.04 7.32 6.85 1gqeA1 VAL 222 H -0.30 0.23 0.18 -0.55 8.24 7.81 1gqeA1 VAL 222 HA -0.19 0.39 1.07 -0.75 4.13 4.65 1gqeA1 VAL 222 HB -0.09 0.02 0.10 -0.04 2.12 2.11 1gqeA1 VAL 222 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1gqeA1 VAL 222 HG23 -0.11 0.03 -0.22 -0.04 0.95 0.61 1gqeA1 TYR 223 H -0.39 0.48 0.35 -0.55 8.29 8.18 1gqeA1 TYR 223 HA -0.25 0.21 0.81 -0.75 4.56 4.58 1gqeA1 TYR 223 HB2 -0.19 0.10 -0.09 -0.04 3.06 2.84 1gqeA1 TYR 223 HB3 -0.55 0.04 -0.08 -0.04 2.98 2.35 1gqeA1 TYR 223 HD2 -0.40 -0.00 -0.29 -0.04 7.15 6.41 1gqeA1 TYR 223 HE2 -0.17 -0.00 -0.04 -0.04 6.85 6.59 1gqeA1 PRO 224 HA -0.41 0.14 0.74 -0.51 4.44 4.40 1gqeA1 PRO 224 HB2 -0.56 0.09 -0.06 -0.04 2.28 1.71 1gqeA1 PRO 224 HB3 -1.65 0.04 0.02 -0.04 2.02 0.39 1gqeA1 PRO 224 HG2 -0.41 -0.01 -0.02 -0.04 2.03 1.55 1gqeA1 PRO 224 HG3 -0.60 0.02 -0.01 -0.04 2.03 1.40 1gqeA1 PRO 224 HD2 -0.19 0.12 0.21 -0.04 3.68 3.79 1gqeA1 PRO 224 HD3 -0.72 0.18 0.16 -0.04 3.65 3.23 1gqeA1 GLU 225 H -0.28 0.54 0.18 -0.55 8.60 8.49 1gqeA1 GLU 225 HA 0.02 0.05 0.56 -0.75 4.29 4.17 1gqeA1 GLU 225 HB2 -0.25 -0.00 -0.06 -0.04 2.09 1.73 1gqeA1 GLU 225 HB3 -0.18 -0.04 0.14 -0.04 1.99 1.88 1gqeA1 GLU 225 HG2 -0.07 -0.02 -0.05 -0.04 2.34 2.15 1gqeA1 GLU 225 HG3 -0.07 0.05 -0.19 -0.04 2.34 2.08 1gqeA1 VAL 226 H -0.16 0.11 0.19 -0.55 8.24 7.83 1gqeA1 VAL 226 HA -0.42 0.25 0.93 -0.75 4.13 4.13 1gqeA1 VAL 226 HB -0.71 -0.06 0.01 -0.04 2.12 1.31 1gqeA1 VAL 226 HG13 -0.92 0.06 -0.26 -0.04 0.97 -0.18 1gqeA1 VAL 226 HG23 -0.27 0.01 -0.17 -0.04 0.95 0.48 1gqeA1 ASP 227 H -0.10 0.02 0.11 -0.55 8.40 7.88 1gqeA1 ASP 227 HA -0.08 0.15 0.41 -0.75 4.63 4.36 1gqeA1 ASP 227 HB2 -0.03 0.08 0.17 -0.04 2.71 2.88 1gqeA1 ASP 227 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1gqeA1 ASP 228 H -0.04 0.22 0.08 -0.55 8.40 8.11 1gqeA1 ASP 228 HA -0.03 -0.02 0.29 -0.75 4.63 4.11 1gqeA1 ASP 228 HB2 -0.03 0.40 0.32 -0.04 2.71 3.35 1gqeA1 ASP 228 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 1gqeA1 ASP 229 H -0.06 0.58 -0.71 -0.55 8.40 7.66 1gqeA1 ASP 229 HA -0.00 0.10 0.74 -0.75 4.63 4.71 1gqeA1 ASP 229 HB2 0.00 0.09 -0.00 -0.04 2.71 2.76 1gqeA1 ASP 229 HB3 0.11 -0.03 -0.03 -0.04 2.70 2.70 1gqeA1 ILE 230 H -0.10 0.24 0.01 -0.55 8.25 7.85 1gqeA1 ILE 230 HA -0.07 0.13 0.86 -0.75 4.18 4.36 1gqeA1 ILE 230 HB -0.23 -0.00 0.01 -0.04 1.89 1.63 1gqeA1 ILE 230 HG12 -0.22 0.05 -0.10 -0.04 1.49 1.18 1gqeA1 ILE 230 HG13 -0.23 -0.01 -0.35 -0.04 1.21 0.57 1gqeA1 ILE 230 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.69 1gqeA1 ILE 230 HD13 -1.26 -0.00 -0.07 -0.04 0.88 -0.49 1gqeA1 ASP 231 H -0.03 0.20 0.01 -0.55 8.40 8.03 1gqeA1 ASP 231 HA -0.03 0.09 0.45 -0.75 4.63 4.39 1gqeA1 ASP 231 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 1gqeA1 ASP 231 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 1gqeA1 ILE 232 H -0.02 0.00 -0.22 -0.55 8.25 7.46 1gqeA1 ILE 232 HA 0.01 -0.03 0.35 -0.75 4.18 3.75 1gqeA1 ILE 232 HB 0.01 0.01 0.03 -0.04 1.89 1.91 1gqeA1 ILE 232 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 1gqeA1 ILE 232 HG13 0.01 -0.11 0.06 -0.04 1.21 1.13 1gqeA1 ILE 232 HG23 0.03 0.01 -0.14 -0.04 0.93 0.80 1gqeA1 ILE 232 HD13 0.07 0.02 0.00 -0.04 0.88 0.92 1gqeA1 GLU 233 H 0.00 0.03 0.22 -0.55 8.60 8.31 1gqeA1 GLU 233 HA -0.01 0.23 0.87 -0.75 4.29 4.64 1gqeA1 GLU 233 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 1gqeA1 GLU 233 HB3 0.00 -0.02 0.10 -0.04 1.99 2.02 1gqeA1 GLU 233 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1gqeA1 GLU 233 HG3 -0.01 0.34 0.02 -0.04 2.34 2.65 1gqeA1 ILE 234 H 0.01 0.17 0.10 -0.55 8.25 7.98 1gqeA1 ILE 234 HA 0.03 0.13 0.76 -0.75 4.18 4.36 1gqeA1 ILE 234 HB 0.03 0.01 -0.08 -0.04 1.89 1.81 1gqeA1 ILE 234 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 1gqeA1 ILE 234 HG13 -0.03 0.05 -0.07 -0.04 1.21 1.12 1gqeA1 ILE 234 HG23 0.10 0.03 -0.10 -0.04 0.93 0.91 1gqeA1 ILE 234 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.53 1gqeA1 ASN 235 H 0.05 0.14 0.13 -0.55 8.53 8.30 1gqeA1 ASN 235 HA 0.02 0.14 0.46 -0.75 4.76 4.62 1gqeA1 ASN 235 HB2 0.02 0.08 0.13 -0.04 2.88 3.07 1gqeA1 ASN 235 HB3 0.03 -0.05 0.15 -0.04 2.79 2.88 1gqeA1 ASN 235 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1gqeA1 ASN 235 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1gqeA1 PRO 236 HA 0.02 0.12 0.37 -0.51 4.44 4.43 1gqeA1 PRO 236 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1gqeA1 PRO 236 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1gqeA1 PRO 236 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1gqeA1 PRO 236 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1gqeA1 PRO 236 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1gqeA1 PRO 236 HD3 0.01 0.24 0.30 -0.04 3.65 4.16 1gqeA1 ALA 237 H 0.01 0.06 -0.26 -0.55 8.40 7.66 1gqeA1 ALA 237 HA -0.00 0.12 0.43 -0.75 4.34 4.13 1gqeA1 ALA 237 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1gqeA1 ASP 238 H 0.01 0.35 -0.36 -0.55 8.40 7.85 1gqeA1 ASP 238 HA -0.07 0.11 0.64 -0.75 4.63 4.55 1gqeA1 ASP 238 HB2 0.03 0.14 0.09 -0.04 2.71 2.93 1gqeA1 ASP 238 HB3 -0.18 -0.08 0.19 -0.04 2.70 2.59 1gqeA1 LEU 239 H 0.00 0.47 -0.44 -0.55 8.37 7.86 1gqeA1 LEU 239 HA 0.02 0.30 1.20 -0.75 4.35 5.11 1gqeA1 LEU 239 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 1gqeA1 LEU 239 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 1gqeA1 LEU 239 HG 0.08 -0.00 -0.38 -0.04 1.64 1.30 1gqeA1 LEU 239 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.72 1gqeA1 LEU 239 HD23 0.15 0.04 -0.18 -0.04 0.89 0.85 1gqeA1 ARG 240 H 0.01 0.56 0.33 -0.55 8.46 8.81 1gqeA1 ARG 240 HA 0.00 0.14 0.87 -0.75 4.34 4.60 1gqeA1 ARG 240 HB2 -0.01 0.02 -0.03 -0.04 1.90 1.85 1gqeA1 ARG 240 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.85 1gqeA1 ARG 240 HG2 0.00 0.02 -0.19 -0.04 1.67 1.47 1gqeA1 ARG 240 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1gqeA1 ARG 240 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1gqeA1 ARG 240 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1gqeA1 ILE 241 H 0.01 0.20 0.13 -0.55 8.25 8.05 1gqeA1 ILE 241 HA 0.03 0.35 1.17 -0.75 4.18 4.97 1gqeA1 ILE 241 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 1gqeA1 ILE 241 HG12 0.02 0.07 -0.14 -0.04 1.49 1.39 1gqeA1 ILE 241 HG13 0.02 -0.06 -0.32 -0.04 1.21 0.81 1gqeA1 ILE 241 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 1gqeA1 ILE 241 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 1gqeA1 ASP 242 H 0.05 0.75 0.35 -0.55 8.40 9.00 1gqeA1 ASP 242 HA 0.04 0.15 1.05 -0.75 4.63 5.12 1gqeA1 ASP 242 HB2 0.04 -0.03 0.03 -0.04 2.71 2.71 1gqeA1 ASP 242 HB3 0.06 0.09 -0.05 -0.04 2.70 2.76 1gqeA1 VAL 243 H 0.06 0.13 0.21 -0.55 8.24 8.09 1gqeA1 VAL 243 HA 0.05 0.30 0.87 -0.75 4.13 4.60 1gqeA1 VAL 243 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 1gqeA1 VAL 243 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 1gqeA1 VAL 243 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1gqeA1 TYR 244 H -0.12 0.71 0.31 -0.55 8.29 8.63 1gqeA1 TYR 244 HA -0.00 0.13 0.73 -0.75 4.56 4.67 1gqeA1 TYR 244 HB2 -0.00 -0.01 0.04 -0.04 3.06 3.04 1gqeA1 TYR 244 HB3 -0.00 0.01 -0.38 -0.04 2.98 2.57 1gqeA1 TYR 244 HD2 -0.00 0.17 -0.39 -0.04 7.15 6.88 1gqeA1 TYR 244 HE2 -0.00 0.05 -0.45 -0.04 6.85 6.40 1gqeA1 ARG 245 H 0.16 0.15 0.12 -0.55 8.46 8.34 1gqeA1 ARG 245 HA -0.10 0.03 0.63 -0.75 4.34 4.15 1gqeA1 ARG 245 HB2 0.01 0.15 -0.01 -0.04 1.90 2.00 1gqeA1 ARG 245 HB3 0.05 -0.08 0.18 -0.04 1.80 1.91 1gqeA1 ARG 245 HG2 0.01 0.15 -0.20 -0.04 1.67 1.59 1gqeA1 ARG 245 HG3 -0.03 0.14 -0.01 -0.04 1.67 1.74 1gqeA1 ARG 245 HD2 -0.00 0.34 0.23 -0.04 3.22 3.74 1gqeA1 ARG 245 HD3 0.01 -0.11 0.07 -0.04 3.22 3.15 1gqeA1 ALA 246 H -0.13 0.08 0.07 -0.55 8.40 7.87 1gqeA1 ALA 246 HA 0.15 0.15 0.61 -0.75 4.34 4.49 1gqeA1 ALA 246 HB3 -0.07 0.00 0.13 -0.04 1.41 1.43 1gqeA1 SER 247 H 0.00 0.22 0.10 -0.55 8.46 8.24 1gqeA1 SER 247 HA -0.01 0.08 0.67 -0.75 4.49 4.48 1gqeA1 SER 247 HB2 0.02 -0.00 0.09 -0.04 3.95 4.02 1gqeA1 SER 247 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1gqeA1 GLY 248 H -0.03 0.14 0.04 -0.55 8.43 8.03 1gqeA1 GLY 248 HA2 -0.02 0.26 0.89 -0.51 4.01 4.62 1gqeA1 GLY 248 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 1gqeA1 ALA 249 H -0.02 0.16 0.08 -0.55 8.40 8.07 1gqeA1 ALA 249 HA -0.01 0.22 0.76 -0.75 4.34 4.57 1gqeA1 ALA 249 HB3 -0.00 0.02 0.16 -0.04 1.41 1.55 1gqeA1 GLY 250 H -0.02 0.37 -0.27 -0.55 8.43 7.97 1gqeA1 GLY 250 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 1gqeA1 GLY 250 HA3 -0.01 0.14 0.56 -0.51 4.01 4.19 1gqeA1 GLY 251 H -0.04 0.29 -0.69 -0.55 8.43 7.44 1gqeA1 GLY 251 HA2 -0.09 -0.02 0.40 -0.51 4.01 3.79 1gqeA1 GLY 251 HA3 -0.12 0.04 0.26 -0.51 4.01 3.68 1gqeA1 GLN 252 H -0.17 0.10 0.21 -0.55 8.47 8.07 1gqeA1 GLN 252 HA -0.17 0.14 0.49 -0.75 4.36 4.06 1gqeA1 GLN 252 HB2 -0.05 0.04 -0.03 -0.04 2.15 2.07 1gqeA1 GLN 252 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.96 1gqeA1 GLN 252 HG2 -0.06 0.05 -0.21 -0.04 2.40 2.13 1gqeA1 GLN 252 HG3 -0.06 0.06 -0.80 -0.04 2.39 1.55 1gqeA1 GLN 252 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1gqeA1 GLN 252 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1gqeA1 HIS 253 H -0.59 0.10 0.10 -0.55 8.41 7.47 1gqeA1 HIS 253 HA -0.01 0.20 0.51 -0.75 4.63 4.58 1gqeA1 HIS 253 HB2 -0.01 0.10 0.11 -0.04 3.26 3.43 1gqeA1 HIS 253 HB3 -0.01 0.09 0.15 -0.04 3.20 3.39 1gqeA1 HIS 253 HD2 -0.01 0.06 0.08 -0.04 6.97 7.06 1gqeA1 HIS 253 HE1 -0.02 0.11 -0.00 -0.04 7.75 7.80 1gqeA1 VAL 254 H 1.16 0.19 0.09 -0.55 8.24 9.13 1gqeA1 VAL 254 HA 0.09 0.12 0.45 -0.75 4.13 4.03 1gqeA1 VAL 254 HB 0.07 0.07 0.11 -0.04 2.12 2.33 1gqeA1 VAL 254 HG13 0.13 -0.00 0.06 -0.04 0.97 1.11 1gqeA1 VAL 254 HG23 0.17 0.02 -0.16 -0.04 0.95 0.94 1gqeA1 ASN 255 H -0.15 -0.17 -1.25 -0.55 8.53 6.42 1gqeA1 ASN 255 HA -0.08 0.27 0.74 -0.75 4.76 4.93 1gqeA1 ASN 255 HB2 -0.21 -0.18 -0.14 -0.04 2.88 2.31 1gqeA1 ASN 255 HB3 -0.12 0.08 0.06 -0.04 2.79 2.77 1gqeA1 ASN 255 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 1gqeA1 ASN 255 HD22 -0.10 0.04 -0.06 -0.04 7.74 7.58 1gqeA1 ARG 256 H -0.02 0.53 -0.34 -0.55 8.46 8.07 1gqeA1 ARG 256 HA -0.02 0.08 0.53 -0.75 4.34 4.17 1gqeA1 ARG 256 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1gqeA1 ARG 256 HB3 -0.00 0.23 0.30 -0.04 1.80 2.28 1gqeA1 ARG 256 HG2 0.01 0.09 0.19 -0.04 1.67 1.92 1gqeA1 ARG 256 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1gqeA1 ARG 256 HD2 0.02 0.00 0.11 -0.04 3.22 3.31 1gqeA1 ARG 256 HD3 0.01 -0.06 0.02 -0.04 3.22 3.16 1gqeA1 THR 257 H -0.01 0.13 -0.22 -0.55 8.28 7.63 1gqeA1 THR 257 HA -0.01 0.13 0.51 -0.75 4.39 4.27 1gqeA1 THR 257 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 1gqeA1 THR 257 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1gqeA1 GLU 258 H -0.04 -0.28 -0.93 -0.55 8.60 6.80 1gqeA1 GLU 258 HA -0.08 -0.18 0.50 -0.75 4.29 3.78 1gqeA1 GLU 258 HB2 -0.08 0.19 -0.10 -0.04 2.09 2.06 1gqeA1 GLU 258 HB3 -0.17 0.35 0.31 -0.04 1.99 2.45 1gqeA1 GLU 258 HG2 -0.16 -0.87 0.18 -0.04 2.34 1.45 1gqeA1 GLU 258 HG3 -0.18 0.11 -0.11 -0.04 2.34 2.12 1gqeA1 SER 259 H -0.11 0.77 0.38 -0.55 8.46 8.96 1gqeA1 SER 259 HA -0.07 -0.05 0.30 -0.75 4.49 3.92 1gqeA1 SER 259 HB2 -0.08 0.42 0.54 -0.04 3.95 4.78 1gqeA1 SER 259 HB3 -0.07 -0.26 0.18 -0.04 3.93 3.74 1gqeA1 ALA 260 H -0.31 0.32 0.25 -0.55 8.40 8.11 1gqeA1 ALA 260 HA -0.24 0.17 0.74 -0.75 4.34 4.25 1gqeA1 ALA 260 HB3 -1.00 0.01 0.01 -0.04 1.41 0.39 1gqeA1 VAL 261 H -0.05 0.55 0.35 -0.55 8.24 8.54 1gqeA1 VAL 261 HA 0.09 0.29 1.21 -0.75 4.13 4.97 1gqeA1 VAL 261 HB 0.03 -0.00 -0.15 -0.04 2.12 1.95 1gqeA1 VAL 261 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.76 1gqeA1 VAL 261 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1gqeA1 ARG 262 H 0.19 0.80 0.38 -0.55 8.46 9.28 1gqeA1 ARG 262 HA 0.09 0.23 1.06 -0.75 4.34 4.97 1gqeA1 ARG 262 HB2 -0.16 -0.05 -0.08 -0.04 1.90 1.57 1gqeA1 ARG 262 HB3 0.04 -0.02 0.09 -0.04 1.80 1.88 1gqeA1 ARG 262 HG2 -0.03 -0.01 -0.32 -0.04 1.67 1.27 1gqeA1 ARG 262 HG3 -0.08 0.05 -0.06 -0.04 1.67 1.54 1gqeA1 ARG 262 HD2 -0.11 -0.03 -0.12 -0.04 3.22 2.91 1gqeA1 ARG 262 HD3 -0.11 0.01 -0.13 -0.04 3.22 2.94 1gqeA1 ILE 263 H 0.02 0.73 0.39 -0.55 8.25 8.84 1gqeA1 ILE 263 HA 0.02 0.29 1.17 -0.75 4.18 4.91 1gqeA1 ILE 263 HB 0.00 -0.01 0.11 -0.04 1.89 1.96 1gqeA1 ILE 263 HG12 0.03 0.01 -0.15 -0.04 1.49 1.33 1gqeA1 ILE 263 HG13 0.03 -0.07 -0.38 -0.04 1.21 0.75 1gqeA1 ILE 263 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 1gqeA1 ILE 263 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 1gqeA1 THR 264 H 0.02 0.63 0.35 -0.55 8.28 8.72 1gqeA1 THR 264 HA 0.01 0.31 1.08 -0.75 4.39 5.04 1gqeA1 THR 264 HB -0.00 -0.07 0.09 -0.04 4.32 4.29 1gqeA1 THR 264 HG23 -0.00 0.02 -0.29 -0.04 1.22 0.91 1gqeA1 HIS 265 H 0.10 0.80 0.17 -0.55 8.41 8.92 1gqeA1 HIS 265 HA -0.02 0.27 0.83 -0.75 4.63 4.96 1gqeA1 HIS 265 HB2 -0.03 0.06 0.01 -0.04 3.26 3.27 1gqeA1 HIS 265 HB3 -0.03 -0.17 0.20 -0.04 3.20 3.15 1gqeA1 HIS 265 HD2 -0.01 0.06 -0.05 -0.04 6.97 6.92 1gqeA1 HIS 265 HE1 -0.01 0.04 -0.08 -0.04 7.75 7.66 1gqeA1 ILE 266 H -0.14 0.63 0.22 -0.55 8.25 8.41 1gqeA1 ILE 266 HA -0.08 0.02 0.29 -0.75 4.18 3.66 1gqeA1 ILE 266 HB -0.14 0.03 0.11 -0.04 1.89 1.84 1gqeA1 ILE 266 HG12 -0.04 -0.06 -0.08 -0.04 1.49 1.26 1gqeA1 ILE 266 HG13 -0.06 0.09 -0.14 -0.04 1.21 1.05 1gqeA1 ILE 266 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1gqeA1 ILE 266 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 1gqeA1 PRO 267 HA -0.11 0.08 0.42 -0.51 4.44 4.32 1gqeA1 PRO 267 HB2 -0.24 0.01 -0.02 -0.04 2.28 1.99 1gqeA1 PRO 267 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 1gqeA1 PRO 267 HG2 -0.27 0.01 0.06 -0.04 2.03 1.79 1gqeA1 PRO 267 HG3 -0.17 0.03 0.05 -0.04 2.03 1.90 1gqeA1 PRO 267 HD2 -1.30 0.09 0.06 -0.04 3.68 2.49 1gqeA1 PRO 267 HD3 -0.32 0.11 0.23 -0.04 3.65 3.62 1gqeA1 THR 268 H -0.05 0.13 -0.40 -0.55 8.28 7.41 1gqeA1 THR 268 HA 0.04 0.28 1.08 -0.75 4.39 5.03 1gqeA1 THR 268 HB 0.07 0.02 0.05 -0.04 4.32 4.42 1gqeA1 THR 268 HG23 0.18 0.00 -0.18 -0.04 1.22 1.18 1gqeA1 GLY 269 H 0.02 0.78 0.18 -0.55 8.43 8.86 1gqeA1 GLY 269 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 1gqeA1 GLY 269 HA3 0.00 0.10 0.58 -0.51 4.01 4.19 1gqeA1 ILE 270 H 0.06 -0.03 -0.34 -0.55 8.25 7.40 1gqeA1 ILE 270 HA -0.03 0.09 0.39 -0.75 4.18 3.88 1gqeA1 ILE 270 HB -0.05 0.05 -0.02 -0.04 1.89 1.83 1gqeA1 ILE 270 HG12 -0.14 -0.03 -0.15 -0.04 1.49 1.12 1gqeA1 ILE 270 HG13 -0.09 0.02 -0.42 -0.04 1.21 0.68 1gqeA1 ILE 270 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.80 1gqeA1 ILE 270 HD13 -0.14 -0.05 0.05 -0.04 0.88 0.69 1gqeA1 VAL 271 H -0.04 0.19 0.21 -0.55 8.24 8.05 1gqeA1 VAL 271 HA -0.01 0.36 1.18 -0.75 4.13 4.90 1gqeA1 VAL 271 HB -0.03 0.01 0.00 -0.04 2.12 2.06 1gqeA1 VAL 271 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 1gqeA1 VAL 271 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 1gqeA1 THR 272 H -0.02 0.62 0.40 -0.55 8.28 8.73 1gqeA1 THR 272 HA -0.02 0.14 0.89 -0.75 4.39 4.65 1gqeA1 THR 272 HB -0.05 0.00 0.11 -0.04 4.32 4.35 1gqeA1 THR 272 HG23 -0.09 -0.03 -0.16 -0.04 1.22 0.90 1gqeA1 GLN 273 H 0.02 0.24 0.19 -0.55 8.47 8.37 1gqeA1 GLN 273 HA 0.09 0.35 1.06 -0.75 4.36 5.10 1gqeA1 GLN 273 HB2 0.06 -0.07 -0.07 -0.04 2.15 2.03 1gqeA1 GLN 273 HB3 0.20 0.00 -0.06 -0.04 2.02 2.13 1gqeA1 GLN 273 HG2 -0.06 0.03 -0.10 -0.04 2.40 2.23 1gqeA1 GLN 273 HG3 -0.02 -0.07 -0.61 -0.04 2.39 1.64 1gqeA1 GLN 273 HE21 -0.06 -0.01 -0.16 -0.04 6.97 6.70 1gqeA1 GLN 273 HE22 -0.02 0.01 -0.19 -0.04 7.69 7.45 1gqeA1 CYS 274 H 0.13 0.59 0.30 -0.55 8.50 8.97 1gqeA1 CYS 274 HA 0.05 0.18 0.72 -0.75 4.58 4.78 1gqeA1 CYS 274 HB2 0.01 0.06 -0.17 -0.04 2.97 2.84 1gqeA1 CYS 274 HB3 0.01 0.11 0.19 -0.04 2.97 3.25 1gqeA1 GLN 275 H 0.02 0.70 0.39 -0.55 8.47 9.04 1gqeA1 GLN 275 HA -0.10 0.16 0.93 -0.75 4.36 4.60 1gqeA1 GLN 275 HB2 -0.10 -0.05 0.15 -0.04 2.15 2.10 1gqeA1 GLN 275 HB3 -0.01 -0.05 -0.08 -0.04 2.02 1.84 1gqeA1 GLN 275 HG2 0.02 0.29 -0.03 -0.04 2.40 2.64 1gqeA1 GLN 275 HG3 -0.01 0.02 -0.20 -0.04 2.39 2.16 1gqeA1 GLN 275 HE21 0.05 0.26 0.15 -0.04 6.97 7.39 1gqeA1 GLN 275 HE22 0.02 0.10 0.00 -0.04 7.69 7.77 1gqeA1 ASN 276 H -0.00 0.08 0.21 -0.55 8.53 8.26 1gqeA1 ASN 276 HA -0.02 0.18 0.59 -0.75 4.76 4.77 1gqeA1 ASN 276 HB2 0.00 -0.02 0.18 -0.04 2.88 3.00 1gqeA1 ASN 276 HB3 0.01 0.21 0.26 -0.04 2.79 3.23 1gqeA1 ASN 276 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.90 1gqeA1 ASN 276 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1gqeA1 ASP 277 H -0.04 0.10 -0.29 -0.55 8.40 7.62 1gqeA1 ASP 277 HA -0.04 0.20 0.93 -0.75 4.63 4.96 1gqeA1 ASP 277 HB2 -0.04 0.03 -0.10 -0.04 2.71 2.56 1gqeA1 ASP 277 HB3 -0.08 0.09 -0.09 -0.04 2.70 2.58 1gqeA1 ARG 278 H -0.05 0.10 0.13 -0.55 8.46 8.09 1gqeA1 ARG 278 HA -0.04 0.19 0.44 -0.75 4.34 4.18 1gqeA1 ARG 278 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1gqeA1 ARG 278 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.74 1gqeA1 ARG 278 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.56 1gqeA1 ARG 278 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1gqeA1 ARG 278 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.19 1gqeA1 ARG 278 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1gqeA1 SER 279 H -0.10 -0.01 -0.09 -0.55 8.46 7.71 1gqeA1 SER 279 HA -0.10 0.13 0.62 -0.75 4.49 4.38 1gqeA1 SER 279 HB2 -0.17 0.08 0.07 -0.04 3.95 3.89 1gqeA1 SER 279 HB3 -0.26 0.01 0.11 -0.04 3.93 3.74 1gqeA1 GLN 280 H -0.08 0.17 0.22 -0.55 8.47 8.23 1gqeA1 GLN 280 HA -0.07 0.47 0.50 -0.75 4.36 4.50 1gqeA1 GLN 280 HB2 -0.03 0.07 0.18 -0.04 2.15 2.33 1gqeA1 GLN 280 HB3 -0.00 -0.10 0.18 -0.04 2.02 2.05 1gqeA1 GLN 280 HG2 0.01 -0.05 -0.34 -0.04 2.40 1.98 1gqeA1 GLN 280 HG3 -0.02 0.11 -0.06 -0.04 2.39 2.39 1gqeA1 GLN 280 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1gqeA1 GLN 280 HE22 0.02 -0.00 -0.09 -0.04 7.69 7.58 1gqeA1 HIS 281 H -0.06 0.09 -0.05 -0.55 8.41 7.85 1gqeA1 HIS 281 HA -0.00 0.13 0.37 -0.75 4.63 4.37 1gqeA1 HIS 281 HB2 -0.00 0.07 0.07 -0.04 3.26 3.36 1gqeA1 HIS 281 HB3 -0.00 0.01 0.09 -0.04 3.20 3.25 1gqeA1 HIS 281 HD2 0.00 0.03 -0.41 -0.04 6.97 6.54 1gqeA1 HIS 281 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1gqeA1 LYS 282 H -0.50 0.08 -0.53 -0.55 8.42 6.92 1gqeA1 LYS 282 HA 0.01 0.11 0.49 -0.75 4.32 4.17 1gqeA1 LYS 282 HB2 -0.19 0.11 0.04 -0.04 1.87 1.78 1gqeA1 LYS 282 HB3 -0.08 0.03 -0.01 -0.04 1.79 1.70 1gqeA1 LYS 282 HG2 -0.05 0.06 -0.03 -0.04 1.46 1.39 1gqeA1 LYS 282 HG3 -0.78 -0.11 -0.03 -0.04 1.46 0.50 1gqeA1 LYS 282 HD2 -0.06 0.01 0.00 -0.04 1.69 1.61 1gqeA1 LYS 282 HD3 -0.12 -0.10 0.03 -0.04 1.68 1.45 1gqeA1 LYS 282 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 1gqeA1 LYS 282 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1gqeA1 ASN 283 H -0.10 0.44 -0.14 -0.55 8.53 8.19 1gqeA1 ASN 283 HA -0.03 -0.04 0.43 -0.75 4.76 4.37 1gqeA1 ASN 283 HB2 -0.06 0.21 0.23 -0.04 2.88 3.22 1gqeA1 ASN 283 HB3 -0.04 0.03 0.15 -0.04 2.79 2.89 1gqeA1 ASN 283 HD21 -0.09 0.36 -0.17 -0.04 7.03 7.09 1gqeA1 ASN 283 HD22 -0.10 0.48 -0.05 -0.04 7.74 8.03 1gqeA1 LYS 284 H -0.00 0.42 -0.24 -0.55 8.42 8.04 1gqeA1 LYS 284 HA 0.02 0.03 0.34 -0.75 4.32 3.96 1gqeA1 LYS 284 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 1gqeA1 LYS 284 HB3 0.05 0.08 0.10 -0.04 1.79 1.98 1gqeA1 LYS 284 HG2 0.03 0.05 -0.28 -0.04 1.46 1.21 1gqeA1 LYS 284 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1gqeA1 LYS 284 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 1gqeA1 LYS 284 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 1gqeA1 LYS 284 HE2 0.02 0.00 -0.08 -0.04 2.99 2.90 1gqeA1 LYS 284 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1gqeA1 ASP 285 H 0.04 0.38 -0.19 -0.55 8.40 8.08 1gqeA1 ASP 285 HA 0.03 0.02 0.32 -0.75 4.63 4.24 1gqeA1 ASP 285 HB2 0.04 0.05 0.15 -0.04 2.71 2.92 1gqeA1 ASP 285 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.65 1gqeA1 GLN 286 H 0.01 0.37 -0.29 -0.55 8.47 8.01 1gqeA1 GLN 286 HA 0.02 0.02 0.44 -0.75 4.36 4.09 1gqeA1 GLN 286 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1gqeA1 GLN 286 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1gqeA1 GLN 286 HG2 0.04 -0.09 -0.04 -0.04 2.40 2.27 1gqeA1 GLN 286 HG3 0.00 0.03 -0.27 -0.04 2.39 2.11 1gqeA1 GLN 286 HE21 0.33 -0.01 -0.08 -0.04 6.97 7.17 1gqeA1 GLN 286 HE22 -0.00 -0.01 -0.10 -0.04 7.69 7.54 1gqeA1 ALA 287 H 0.00 0.63 -0.16 -0.55 8.40 8.32 1gqeA1 ALA 287 HA -0.03 -0.06 0.10 -0.75 4.34 3.59 1gqeA1 ALA 287 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 1gqeA1 LYS 289 HA -0.02 -0.12 0.34 -0.75 4.32 3.76 1gqeA1 LYS 289 HB2 0.00 0.13 0.10 -0.04 1.87 2.06 1gqeA1 LYS 289 HB3 0.03 -0.16 -0.02 -0.04 1.79 1.60 1gqeA1 LYS 289 HG2 0.01 -0.11 0.07 -0.04 1.46 1.39 1gqeA1 LYS 289 HG3 0.01 0.36 0.11 -0.04 1.46 1.90 1gqeA1 LYS 289 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1gqeA1 LYS 289 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.58 1gqeA1 LYS 289 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1gqeA1 LYS 289 HE3 0.03 0.02 -0.12 -0.04 2.99 2.87 1gqeA1 GLN 290 H -0.11 0.59 -1.05 -0.55 8.47 7.35 1gqeA1 GLN 290 HA -0.26 -0.03 0.29 -0.75 4.36 3.61 1gqeA1 GLN 290 HB2 -0.13 0.23 0.11 -0.04 2.15 2.31 1gqeA1 GLN 290 HB3 -0.12 -0.11 0.11 -0.04 2.02 1.87 1gqeA1 GLN 290 HG2 -0.99 -0.08 -0.03 -0.04 2.40 1.25 1gqeA1 GLN 290 HG3 -0.58 0.05 -0.08 -0.04 2.39 1.74 1gqeA1 GLN 290 HE21 -0.02 0.37 0.07 -0.04 6.97 7.34 1gqeA1 GLN 290 HE22 -0.07 -0.07 0.06 -0.04 7.69 7.58 1gqeA1 LYS 292 HA -0.05 -0.07 0.26 -0.75 4.32 3.71 1gqeA1 LYS 292 HB2 -0.04 0.10 0.06 -0.04 1.87 1.94 1gqeA1 LYS 292 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.69 1gqeA1 LYS 292 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1gqeA1 LYS 292 HG3 -0.03 0.05 0.04 -0.04 1.46 1.48 1gqeA1 LYS 292 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 1gqeA1 LYS 292 HD3 -0.03 0.10 0.01 -0.04 1.68 1.71 1gqeA1 LYS 292 HE2 -0.01 -0.12 0.04 -0.04 2.99 2.86 1gqeA1 LYS 292 HE3 -0.01 0.07 0.01 -0.04 2.99 3.02 1gqeA1 ALA 293 H -0.02 0.54 -1.05 -0.55 8.40 7.33 1gqeA1 ALA 293 HA -0.02 -0.02 0.49 -0.75 4.34 4.04 1gqeA1 ALA 293 HB3 0.13 0.05 0.11 -0.04 1.41 1.65 1gqeA1 LYS 294 H -0.07 0.66 0.33 -0.55 8.42 8.78 1gqeA1 LYS 294 HA -0.14 0.08 0.47 -0.75 4.32 3.97 1gqeA1 LYS 294 HB2 -0.19 0.03 -0.00 -0.04 1.87 1.67 1gqeA1 LYS 294 HB3 -0.19 -0.05 -0.09 -0.04 1.79 1.41 1gqeA1 LYS 294 HG2 -0.91 -0.02 -0.00 -0.04 1.46 0.49 1gqeA1 LYS 294 HG3 -0.67 0.16 0.06 -0.04 1.46 0.97 1gqeA1 LYS 294 HD2 -0.24 0.00 -0.11 -0.04 1.69 1.31 1gqeA1 LYS 294 HD3 -0.28 -0.06 -0.05 -0.04 1.68 1.26 1gqeA1 LYS 294 HE2 -0.54 -0.02 -0.02 -0.04 2.99 2.37 1gqeA1 LYS 294 HE3 -0.35 -0.03 0.02 -0.04 2.99 2.59 1gqeA1 LEU 295 H -0.09 0.19 -0.29 -0.55 8.37 7.63 1gqeA1 LEU 295 HA -0.10 0.04 0.39 -0.75 4.35 3.92 1gqeA1 LEU 295 HB2 -0.08 0.15 0.01 -0.04 1.64 1.68 1gqeA1 LEU 295 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.43 1gqeA1 LEU 295 HG -0.22 0.02 -0.10 -0.04 1.64 1.29 1gqeA1 LEU 295 HD13 -0.37 0.00 -0.08 -0.04 0.93 0.44 1gqeA1 LEU 295 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.30 1gqeA1 TYR 296 H 0.08 0.48 -0.24 -0.55 8.29 8.06 1gqeA1 TYR 296 HA -0.03 -0.01 0.46 -0.75 4.56 4.22 1gqeA1 TYR 296 HB2 -0.08 0.08 0.11 -0.04 3.06 3.13 1gqeA1 TYR 296 HB3 -0.11 0.11 0.12 -0.04 2.98 3.05 1gqeA1 TYR 296 HD2 -0.08 0.02 -0.07 -0.04 7.15 6.98 1gqeA1 TYR 296 HE2 0.18 -0.03 -0.04 -0.04 6.85 6.91 1gqeA1 GLU 297 H 0.04 0.58 -0.11 -0.55 8.60 8.57 1gqeA1 GLU 297 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1gqeA1 GLU 297 HB2 0.00 -0.04 0.20 -0.04 2.09 2.22 1gqeA1 GLU 297 HB3 0.03 0.08 0.28 -0.04 1.99 2.34 1gqeA1 GLU 297 HG2 0.11 -0.06 0.01 -0.04 2.34 2.35 1gqeA1 GLU 297 HG3 0.14 -0.00 -0.27 -0.04 2.34 2.17 1gqeA1 VAL 298 H -0.03 0.41 -0.29 -0.55 8.24 7.78 1gqeA1 VAL 298 HA -0.00 0.02 0.47 -0.75 4.13 3.87 1gqeA1 VAL 298 HB -0.04 0.07 0.14 -0.04 2.12 2.24 1gqeA1 VAL 298 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 1gqeA1 VAL 298 HG23 -0.05 0.03 0.02 -0.04 0.95 0.90 1gqeA1 GLU 299 H -0.09 0.52 -0.13 -0.55 8.60 8.35 1gqeA1 GLU 299 HA -0.05 -0.06 0.31 -0.75 4.29 3.74 1gqeA1 GLU 299 HB2 -0.19 0.14 0.23 -0.04 2.09 2.24 1gqeA1 GLU 299 HB3 -0.11 -0.10 0.15 -0.04 1.99 1.89 1gqeA1 GLU 299 HG2 -0.03 0.17 0.07 -0.04 2.34 2.50 1gqeA1 GLU 299 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 1gqeA1 GLN 301 HA 0.04 -0.06 0.36 -0.75 4.36 3.95 1gqeA1 GLN 301 HB2 0.04 0.10 0.19 -0.04 2.15 2.44 1gqeA1 GLN 301 HB3 0.08 -0.05 0.04 -0.04 2.02 2.05 1gqeA1 GLN 301 HG2 0.08 -0.06 0.13 -0.04 2.40 2.50 1gqeA1 GLN 301 HG3 0.03 0.53 0.28 -0.04 2.39 3.19 1gqeA1 GLN 301 HE21 0.19 -0.11 0.02 -0.04 6.97 7.03 1gqeA1 GLN 301 HE22 0.16 0.04 0.03 -0.04 7.69 7.87 1gqeA1 LYS 302 H -0.00 0.61 -0.36 -0.55 8.42 8.11 1gqeA1 LYS 302 HA 0.02 -0.02 0.43 -0.75 4.32 3.99 1gqeA1 LYS 302 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 1gqeA1 LYS 302 HB3 0.01 -0.08 0.06 -0.04 1.79 1.73 1gqeA1 LYS 302 HG2 0.02 -0.07 0.03 -0.04 1.46 1.39 1gqeA1 LYS 302 HG3 0.01 0.33 0.05 -0.04 1.46 1.81 1gqeA1 LYS 302 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1gqeA1 LYS 302 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1gqeA1 LYS 302 HE2 0.01 0.05 -0.13 -0.04 2.99 2.88 1gqeA1 LYS 302 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.86 1gqeA1 LYS 303 H -0.03 0.70 0.40 -0.55 8.42 8.93 1gqeA1 LYS 303 HA -0.00 -0.02 0.46 -0.75 4.32 4.00 1gqeA1 LYS 303 HB2 -0.06 0.39 0.16 -0.04 1.87 2.32 1gqeA1 LYS 303 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.66 1gqeA1 LYS 303 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1gqeA1 LYS 303 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1gqeA1 LYS 303 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.68 1gqeA1 LYS 303 HD3 -0.02 0.06 0.06 -0.04 1.68 1.73 1gqeA1 LYS 303 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1gqeA1 LYS 303 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 1gqeA1 ASN 304 H 0.00 0.27 -0.22 -0.55 8.53 8.04 1gqeA1 ASN 304 HA 0.02 0.02 0.52 -0.75 4.76 4.57 1gqeA1 ASN 304 HB2 0.03 0.16 0.12 -0.04 2.88 3.15 1gqeA1 ASN 304 HB3 0.04 -0.00 0.07 -0.04 2.79 2.86 1gqeA1 ASN 304 HD21 0.05 -0.05 0.00 -0.04 7.03 6.99 1gqeA1 ASN 304 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 1gqeA1 ALA 305 H 0.02 0.32 -0.46 -0.55 8.40 7.73 1gqeA1 ALA 305 HA 0.02 0.08 0.49 -0.75 4.34 4.18 1gqeA1 ALA 305 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1gqeA1 GLU 306 H 0.01 0.38 -0.17 -0.55 8.60 8.28 1gqeA1 GLU 306 HA 0.01 0.07 0.58 -0.75 4.29 4.21 1gqeA1 GLU 306 HB2 0.01 0.15 0.15 -0.04 2.09 2.36 1gqeA1 GLU 306 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1gqeA1 GLU 306 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1gqeA1 GLU 306 HG3 0.01 0.20 0.08 -0.04 2.34 2.59 1gqeA1 LYS 307 H 0.02 0.26 -0.19 -0.55 8.42 7.95 1gqeA1 LYS 307 HA 0.01 0.03 0.47 -0.75 4.32 4.09 1gqeA1 LYS 307 HB2 0.02 0.10 0.09 -0.04 1.87 2.04 1gqeA1 LYS 307 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1gqeA1 LYS 307 HG2 0.02 -0.06 0.05 -0.04 1.46 1.42 1gqeA1 LYS 307 HG3 0.02 0.23 0.12 -0.04 1.46 1.78 1gqeA1 LYS 307 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1gqeA1 LYS 307 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 1gqeA1 LYS 307 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1gqeA1 LYS 307 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1gqeA1 GLN 308 H 0.02 0.14 -0.86 -0.55 8.47 7.22 1gqeA1 GLN 308 HA 0.02 0.15 0.79 -0.75 4.36 4.56 1gqeA1 GLN 308 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1gqeA1 GLN 308 HB3 0.02 -0.07 0.18 -0.04 2.02 2.11 1gqeA1 GLN 308 HG2 0.02 -0.00 -0.08 -0.04 2.40 2.30 1gqeA1 GLN 308 HG3 0.02 -0.05 -0.33 -0.04 2.39 1.99 1gqeA1 GLN 308 HE21 0.04 -0.09 -0.03 -0.04 6.97 6.85 1gqeA1 GLN 308 HE22 0.03 0.30 -0.01 -0.04 7.69 7.97 1gqeA1 ALA 309 H 0.01 0.29 -0.32 -0.55 8.40 7.84 1gqeA1 ALA 309 HA 0.01 0.21 0.64 -0.75 4.34 4.44 1gqeA1 ALA 309 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1gqeA1 GLU 311 HA 0.00 -0.10 0.26 -0.75 4.29 3.70 1gqeA1 GLU 311 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 1gqeA1 GLU 311 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1gqeA1 GLU 311 HG2 0.01 0.02 0.06 -0.04 2.34 2.38 1gqeA1 GLU 311 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 1gqeA1 ASP 312 H 0.00 0.06 0.11 -0.55 8.40 8.03 1gqeA1 ASP 312 HA 0.00 0.13 0.67 -0.75 4.63 4.68 1gqeA1 ASP 312 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1gqeA1 ASP 312 HB3 0.00 -0.03 0.06 -0.04 2.70 2.70 1gqeA1 ASN 313 H 0.00 0.14 0.15 -0.55 8.53 8.27 1gqeA1 ASN 313 HA 0.00 0.01 0.30 -0.75 4.76 4.32 1gqeA1 ASN 313 HB2 0.00 0.22 0.01 -0.04 2.88 3.07 1gqeA1 ASN 313 HB3 -0.00 -0.03 0.17 -0.04 2.79 2.89 1gqeA1 ASN 313 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1gqeA1 ASN 313 HD22 0.00 0.08 -0.20 -0.04 7.74 7.58 1gqeA1 LYS 314 H 0.00 0.11 -0.36 -0.55 8.42 7.63 1gqeA1 LYS 314 HA 0.00 0.05 0.52 -0.75 4.32 4.14 1gqeA1 LYS 314 HB2 0.01 0.03 -0.12 -0.04 1.87 1.74 1gqeA1 LYS 314 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 1gqeA1 LYS 314 HG2 0.01 0.17 -0.29 -0.04 1.46 1.31 1gqeA1 LYS 314 HG3 0.01 -0.10 0.02 -0.04 1.46 1.34 1gqeA1 LYS 314 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1gqeA1 LYS 314 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1gqeA1 LYS 314 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1gqeA1 LYS 314 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1gqeA1 SER 315 H 0.00 0.10 0.14 -0.55 8.46 8.16 1gqeA1 SER 315 HA 0.00 -0.02 0.50 -0.75 4.49 4.22 1gqeA1 SER 315 HB2 -0.00 0.00 0.16 -0.04 3.95 4.06 1gqeA1 SER 315 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1gqeA1 ASP 316 H 0.01 0.02 0.15 -0.55 8.40 8.03 1gqeA1 ASP 316 HA 0.02 0.12 0.31 -0.75 4.63 4.32 1gqeA1 ASP 316 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1gqeA1 ASP 316 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.58 1gqeA1 ILE 317 H 0.04 0.15 0.09 -0.55 8.25 7.98 1gqeA1 ILE 317 HA 0.03 0.13 0.72 -0.75 4.18 4.30 1gqeA1 ILE 317 HB 0.06 -0.01 0.15 -0.04 1.89 2.05 1gqeA1 ILE 317 HG12 0.03 0.04 -0.02 -0.04 1.49 1.50 1gqeA1 ILE 317 HG13 0.03 -0.05 0.02 -0.04 1.21 1.17 1gqeA1 ILE 317 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 1gqeA1 ILE 317 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 1gqeA1 GLY 318 H 0.01 0.18 0.14 -0.55 8.43 8.22 1gqeA1 GLY 318 HA2 0.06 0.11 0.59 -0.51 4.01 4.26 1gqeA1 GLY 318 HA3 -0.06 -0.03 0.28 -0.51 4.01 3.69 1gqeA1 TRP 319 H 0.01 0.14 0.15 -0.55 7.97 7.73 1gqeA1 TRP 319 HA 0.06 0.25 0.71 -0.75 4.62 4.89 1gqeA1 TRP 319 HB2 0.15 0.06 0.12 -0.04 3.23 3.52 1gqeA1 TRP 319 HB3 0.11 0.08 0.06 -0.04 3.23 3.44 1gqeA1 TRP 319 HD1 -0.02 0.04 0.07 -0.04 7.22 7.27 1gqeA1 TRP 319 HE1 -0.22 -0.00 -0.02 -0.04 10.20 9.92 1gqeA1 TRP 319 HE3 0.18 0.05 -0.04 -0.04 7.59 7.74 1gqeA1 TRP 319 HZ2 -0.33 -0.01 -0.06 -0.04 7.44 7.00 1gqeA1 TRP 319 HZ3 0.15 0.05 -0.20 -0.04 7.13 7.09 1gqeA1 TRP 319 HH2 -0.08 -0.02 -0.13 -0.04 7.19 6.92 1gqeA1 GLY 320 H -0.52 0.01 -0.21 -0.55 8.43 7.16 1gqeA1 GLY 320 HA2 -0.58 0.17 0.53 -0.51 4.01 3.61 1gqeA1 GLY 320 HA3 -0.65 -0.03 0.28 -0.51 4.01 3.10 1gqeA1 SER 321 H -0.05 0.21 -0.55 -0.55 8.46 7.51 1gqeA1 SER 321 HA -0.07 0.03 0.50 -0.75 4.49 4.19 1gqeA1 SER 321 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 1gqeA1 SER 321 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 1gqeA1 GLN 322 H -0.01 0.09 0.16 -0.55 8.47 8.16 1gqeA1 GLN 322 HA 0.04 0.13 0.69 -0.75 4.36 4.47 1gqeA1 GLN 322 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 1gqeA1 GLN 322 HB3 0.09 -0.00 0.00 -0.04 2.02 2.07 1gqeA1 GLN 322 HG2 0.14 0.01 -0.03 -0.04 2.40 2.48 1gqeA1 GLN 322 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.40 1gqeA1 GLN 322 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1gqeA1 GLN 322 HE22 -0.05 0.02 0.01 -0.04 7.69 7.62 1gqeA1 ILE 323 H -0.06 0.61 0.39 -0.55 8.25 8.64 1gqeA1 ILE 323 HA -0.02 0.20 1.12 -0.75 4.18 4.73 1gqeA1 ILE 323 HB -0.04 -0.08 0.09 -0.04 1.89 1.82 1gqeA1 ILE 323 HG12 -0.27 0.01 -0.12 -0.04 1.49 1.07 1gqeA1 ILE 323 HG13 -0.33 -0.09 -0.23 -0.04 1.21 0.52 1gqeA1 ILE 323 HG23 0.02 0.09 -0.09 -0.04 0.93 0.91 1gqeA1 ILE 323 HD13 0.00 0.10 -0.26 -0.04 0.88 0.68 1gqeA1 ARG 324 H -0.06 0.33 0.30 -0.55 8.46 8.47 1gqeA1 ARG 324 HA -0.15 0.11 0.89 -0.75 4.34 4.44 1gqeA1 ARG 324 HB2 -0.26 0.08 -0.23 -0.04 1.90 1.45 1gqeA1 ARG 324 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.66 1gqeA1 ARG 324 HG2 -1.00 -0.02 -0.28 -0.04 1.67 0.33 1gqeA1 ARG 324 HG3 -0.53 0.05 -0.30 -0.04 1.67 0.86 1gqeA1 ARG 324 HD2 -0.57 0.02 -0.15 -0.04 3.22 2.48 1gqeA1 ARG 324 HD3 -1.41 -0.04 -0.20 -0.04 3.22 1.53 1gqeA1 SER 325 H -0.16 0.67 0.33 -0.55 8.46 8.75 1gqeA1 SER 325 HA 0.11 0.20 1.07 -0.75 4.49 5.11 1gqeA1 SER 325 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 1gqeA1 SER 325 HB3 -0.03 0.02 0.16 -0.04 3.93 4.03 1gqeA1 TYR 326 H 0.23 0.94 0.36 -0.55 8.29 9.27 1gqeA1 TYR 326 HA -0.01 0.16 1.04 -0.75 4.56 5.00 1gqeA1 TYR 326 HB2 -0.30 -0.04 0.28 -0.04 3.06 2.96 1gqeA1 TYR 326 HB3 -0.05 -0.05 0.05 -0.04 2.98 2.90 1gqeA1 TYR 326 HD2 0.18 0.10 -0.10 -0.04 7.15 7.29 1gqeA1 TYR 326 HE2 0.26 0.01 -0.14 -0.04 6.85 6.94 1gqeA1 VAL 327 H 0.00 0.73 0.20 -0.55 8.24 8.62 1gqeA1 VAL 327 HA -0.05 0.17 0.90 -0.75 4.13 4.39 1gqeA1 VAL 327 HB -0.01 0.05 0.21 -0.04 2.12 2.33 1gqeA1 VAL 327 HG13 -0.03 -0.05 -0.04 -0.04 0.97 0.81 1gqeA1 VAL 327 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 1gqeA1 LEU 328 H -0.06 0.48 0.22 -0.55 8.37 8.47 1gqeA1 LEU 328 HA 0.01 0.01 0.42 -0.75 4.35 4.04 1gqeA1 LEU 328 HB2 -0.05 0.01 0.17 -0.04 1.64 1.72 1gqeA1 LEU 328 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 1gqeA1 LEU 328 HG -0.09 0.12 0.02 -0.04 1.64 1.64 1gqeA1 LEU 328 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1gqeA1 LEU 328 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.76 1gqeA1 ASP 329 H -0.03 0.25 -0.01 -0.55 8.40 8.06 1gqeA1 ASP 329 HA -0.02 0.13 0.53 -0.75 4.63 4.52 1gqeA1 ASP 329 HB2 -0.02 0.05 0.14 -0.04 2.71 2.84 1gqeA1 ASP 329 HB3 -0.03 -0.11 0.12 -0.04 2.70 2.64 1gqeA1 ASP 330 H -0.01 0.29 -0.58 -0.55 8.40 7.55 1gqeA1 ASP 330 HA -0.00 0.19 0.83 -0.75 4.63 4.89 1gqeA1 ASP 330 HB2 -0.01 -0.07 -0.09 -0.04 2.71 2.50 1gqeA1 ASP 330 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.70 1gqeA1 SER 331 H 0.00 0.29 -0.17 -0.55 8.46 8.04 1gqeA1 SER 331 HA 0.02 -0.06 0.38 -0.75 4.49 4.08 1gqeA1 SER 331 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 1gqeA1 SER 331 HB3 0.01 0.11 0.11 -0.04 3.93 4.11 1gqeA1 ARG 332 H 0.02 0.43 -0.10 -0.55 8.46 8.25 1gqeA1 ARG 332 HA 0.03 0.24 0.94 -0.75 4.34 4.80 1gqeA1 ARG 332 HB2 0.01 0.22 -0.30 -0.04 1.90 1.78 1gqeA1 ARG 332 HB3 0.00 -0.11 -0.03 -0.04 1.80 1.62 1gqeA1 ARG 332 HG2 0.01 -0.03 -0.30 -0.04 1.67 1.31 1gqeA1 ARG 332 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 1gqeA1 ARG 332 HD2 0.00 -0.06 -0.11 -0.04 3.22 3.01 1gqeA1 ARG 332 HD3 0.01 0.00 -0.10 -0.04 3.22 3.09 1gqeA1 ILE 333 H 0.05 0.59 0.28 -0.55 8.25 8.62 1gqeA1 ILE 333 HA -0.08 0.31 1.09 -0.75 4.18 4.74 1gqeA1 ILE 333 HB 0.14 -0.04 0.07 -0.04 1.89 2.02 1gqeA1 ILE 333 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 1gqeA1 ILE 333 HG13 0.08 -0.12 -0.58 -0.04 1.21 0.55 1gqeA1 ILE 333 HG23 -0.39 0.02 -0.18 -0.04 0.93 0.34 1gqeA1 ILE 333 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.96 1gqeA1 LYS 334 H -0.12 0.52 0.30 -0.55 8.42 8.57 1gqeA1 LYS 334 HA 0.11 0.35 1.08 -0.75 4.32 5.10 1gqeA1 LYS 334 HB2 0.02 -0.05 -0.19 -0.04 1.87 1.61 1gqeA1 LYS 334 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.65 1gqeA1 LYS 334 HG2 0.02 0.11 -0.39 -0.04 1.46 1.16 1gqeA1 LYS 334 HG3 0.05 0.11 -0.25 -0.04 1.46 1.33 1gqeA1 LYS 334 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.49 1gqeA1 LYS 334 HD3 0.01 -0.06 -0.17 -0.04 1.68 1.42 1gqeA1 LYS 334 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.85 1gqeA1 LYS 334 HE3 0.02 0.05 -0.08 -0.04 2.99 2.94 1gqeA1 ASP 335 H 0.13 0.66 0.20 -0.55 8.40 8.84 1gqeA1 ASP 335 HA -0.15 0.18 0.84 -0.75 4.63 4.75 1gqeA1 ASP 335 HB2 0.10 0.05 0.15 -0.04 2.71 2.96 1gqeA1 ASP 335 HB3 0.13 -0.20 0.24 -0.04 2.70 2.82 1gqeA1 LEU 336 H -0.04 0.50 0.14 -0.55 8.37 8.42 1gqeA1 LEU 336 HA 0.00 0.06 0.35 -0.75 4.35 4.02 1gqeA1 LEU 336 HB2 -0.01 0.11 -0.02 -0.04 1.64 1.69 1gqeA1 LEU 336 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1gqeA1 LEU 336 HG 0.00 -0.02 -0.08 -0.04 1.64 1.51 1gqeA1 LEU 336 HD13 -0.02 -0.02 -0.27 -0.04 0.93 0.57 1gqeA1 LEU 336 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1gqeA1 ARG 337 H 0.01 0.05 -0.20 -0.55 8.46 7.76 1gqeA1 ARG 337 HA 0.02 0.20 0.72 -0.75 4.34 4.52 1gqeA1 ARG 337 HB2 0.03 -0.08 0.12 -0.04 1.90 1.94 1gqeA1 ARG 337 HB3 0.03 0.07 0.02 -0.04 1.80 1.88 1gqeA1 ARG 337 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 1gqeA1 ARG 337 HG3 0.01 -0.08 0.04 -0.04 1.67 1.59 1gqeA1 ARG 337 HD2 0.03 0.02 0.02 -0.04 3.22 3.26 1gqeA1 ARG 337 HD3 0.03 0.04 0.02 -0.04 3.22 3.26 1gqeA1 THR 338 H 0.05 -0.03 0.01 -0.55 8.28 7.76 1gqeA1 THR 338 HA 0.04 0.27 0.66 -0.75 4.39 4.61 1gqeA1 THR 338 HB 0.07 0.05 0.05 -0.04 4.32 4.44 1gqeA1 THR 338 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 1gqeA1 GLY 339 H 0.05 0.37 -0.09 -0.55 8.43 8.21 1gqeA1 GLY 339 HA2 0.04 0.06 0.25 -0.51 4.01 3.85 1gqeA1 GLY 339 HA3 0.03 0.12 0.51 -0.51 4.01 4.16 1gqeA1 VAL 340 H 0.10 -0.02 -0.37 -0.55 8.24 7.40 1gqeA1 VAL 340 HA 0.04 0.07 0.41 -0.75 4.13 3.89 1gqeA1 VAL 340 HB 0.23 -0.11 0.09 -0.04 2.12 2.30 1gqeA1 VAL 340 HG13 -0.20 0.02 -0.24 -0.04 0.97 0.51 1gqeA1 VAL 340 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 1gqeA1 GLU 341 H 0.02 0.20 0.28 -0.55 8.60 8.56 1gqeA1 GLU 341 HA 0.14 0.33 1.09 -0.75 4.29 5.10 1gqeA1 GLU 341 HB2 0.05 0.04 -0.07 -0.04 2.09 2.06 1gqeA1 GLU 341 HB3 0.03 -0.01 0.09 -0.04 1.99 2.05 1gqeA1 GLU 341 HG2 0.03 -0.06 -0.33 -0.04 2.34 1.94 1gqeA1 GLU 341 HG3 0.04 0.00 -0.07 -0.04 2.34 2.28 1gqeA1 THR 342 H 0.09 0.60 0.37 -0.55 8.28 8.78 1gqeA1 THR 342 HA -0.01 0.15 0.82 -0.75 4.39 4.60 1gqeA1 THR 342 HB -0.11 0.09 -0.13 -0.04 4.32 4.13 1gqeA1 THR 342 HG23 0.14 0.03 -0.11 -0.04 1.22 1.24 1gqeA1 ARG 343 H 0.01 0.14 0.16 -0.55 8.46 8.22 1gqeA1 ARG 343 HA 0.03 0.42 0.99 -0.75 4.34 5.03 1gqeA1 ARG 343 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 1gqeA1 ARG 343 HB3 0.02 0.11 0.26 -0.04 1.80 2.14 1gqeA1 ARG 343 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.52 1gqeA1 ARG 343 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1gqeA1 ARG 343 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.04 1gqeA1 ARG 343 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1gqeA1 ASN 344 H 0.03 0.08 -0.11 -0.55 8.53 7.98 1gqeA1 ASN 344 HA 0.03 0.17 0.75 -0.75 4.76 4.96 1gqeA1 ASN 344 HB2 0.02 0.06 0.09 -0.04 2.88 3.01 1gqeA1 ASN 344 HB3 0.03 0.02 0.19 -0.04 2.79 2.99 1gqeA1 ASN 344 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 1gqeA1 ASN 344 HD22 0.02 0.06 0.02 -0.04 7.74 7.79 1gqeA1 THR 345 H 0.05 0.38 -0.09 -0.55 8.28 8.07 1gqeA1 THR 345 HA 0.11 0.12 0.26 -0.75 4.39 4.12 1gqeA1 THR 345 HB 0.10 0.03 -0.07 -0.04 4.32 4.33 1gqeA1 THR 345 HG23 0.06 0.05 -0.24 -0.04 1.22 1.05 1gqeA1 GLN 346 H 0.05 0.10 -0.12 -0.55 8.47 7.96 1gqeA1 GLN 346 HA 0.06 0.12 0.33 -0.75 4.36 4.11 1gqeA1 GLN 346 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1gqeA1 GLN 346 HB3 0.04 -0.03 0.01 -0.04 2.02 1.99 1gqeA1 GLN 346 HG2 0.04 0.03 -0.21 -0.04 2.40 2.22 1gqeA1 GLN 346 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 1gqeA1 GLN 346 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1gqeA1 GLN 346 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1gqeA1 ALA 347 H 0.05 0.06 -0.33 -0.55 8.40 7.63 1gqeA1 ALA 347 HA 0.05 0.10 0.28 -0.75 4.34 4.01 1gqeA1 ALA 347 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 1gqeA1 VAL 348 H 0.11 0.29 -0.28 -0.55 8.24 7.81 1gqeA1 VAL 348 HA 0.15 0.07 0.38 -0.75 4.13 3.97 1gqeA1 VAL 348 HB 0.29 0.03 -0.07 -0.04 2.12 2.32 1gqeA1 VAL 348 HG13 0.22 0.06 -0.01 -0.04 0.97 1.21 1gqeA1 VAL 348 HG23 0.22 0.06 0.03 -0.04 0.95 1.22 1gqeA1 LEU 349 H 0.13 0.52 -0.10 -0.55 8.37 8.38 1gqeA1 LEU 349 HA 0.08 0.08 0.29 -0.75 4.35 4.04 1gqeA1 LEU 349 HB2 0.08 0.04 0.05 -0.04 1.64 1.78 1gqeA1 LEU 349 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 1gqeA1 LEU 349 HG 0.17 0.09 0.01 -0.04 1.64 1.86 1gqeA1 LEU 349 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 1gqeA1 LEU 349 HD23 0.21 0.00 -0.06 -0.04 0.89 0.99 1gqeA1 ASP 350 H 0.07 0.26 -0.71 -0.55 8.40 7.47 1gqeA1 ASP 350 HA 0.04 0.11 0.61 -0.75 4.63 4.63 1gqeA1 ASP 350 HB2 0.05 0.02 0.05 -0.04 2.71 2.78 1gqeA1 ASP 350 HB3 0.04 -0.06 0.11 -0.04 2.70 2.75 1gqeA1 GLY 351 H 0.07 0.61 -0.47 -0.55 8.43 8.10 1gqeA1 GLY 351 HA2 0.14 0.02 0.13 -0.51 4.01 3.78 1gqeA1 GLY 351 HA3 0.14 0.14 0.65 -0.51 4.01 4.43 1gqeA1 SER 352 H 0.11 0.50 0.08 -0.55 8.46 8.60 1gqeA1 SER 352 HA 0.15 0.08 0.56 -0.75 4.49 4.53 1gqeA1 SER 352 HB2 0.09 -0.08 -0.27 -0.04 3.95 3.65 1gqeA1 SER 352 HB3 0.05 -0.08 -0.02 -0.04 3.93 3.84 1gqeA1 LEU 353 H 0.31 0.44 0.15 -0.55 8.37 8.72 1gqeA1 LEU 353 HA 0.24 0.19 0.90 -0.75 4.35 4.93 1gqeA1 LEU 353 HB2 -0.71 0.09 -0.02 -0.04 1.64 0.96 1gqeA1 LEU 353 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.43 1gqeA1 LEU 353 HG -0.03 -0.01 -0.34 -0.04 1.64 1.22 1gqeA1 LEU 353 HD13 -0.51 0.04 -0.06 -0.04 0.93 0.36 1gqeA1 LEU 353 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 1gqeA1 ASP 354 H 0.23 0.17 0.05 -0.55 8.40 8.30 1gqeA1 ASP 354 HA 0.23 0.12 0.37 -0.75 4.63 4.59 1gqeA1 ASP 354 HB2 0.10 -0.04 0.06 -0.04 2.71 2.79 1gqeA1 ASP 354 HB3 0.09 0.06 -0.02 -0.04 2.70 2.78 1gqeA1 GLN 355 H -0.02 0.10 -0.40 -0.55 8.47 7.60 1gqeA1 GLN 355 HA -0.05 0.08 0.29 -0.75 4.36 3.93 1gqeA1 GLN 355 HB2 -0.29 0.03 -0.04 -0.04 2.15 1.81 1gqeA1 GLN 355 HB3 -0.14 -0.01 -0.01 -0.04 2.02 1.82 1gqeA1 GLN 355 HG2 -0.28 -0.04 -0.17 -0.04 2.40 1.87 1gqeA1 GLN 355 HG3 -1.28 0.04 -0.21 -0.04 2.39 0.90 1gqeA1 GLN 355 HE21 -0.05 -0.12 -0.04 -0.04 6.97 6.72 1gqeA1 GLN 355 HE22 -0.05 0.50 0.04 -0.04 7.69 8.15 1gqeA1 PHE 356 H -0.02 0.28 -0.36 -0.55 8.34 7.69 1gqeA1 PHE 356 HA 0.02 0.07 0.61 -0.75 4.62 4.57 1gqeA1 PHE 356 HB2 -0.00 0.13 0.11 -0.04 3.15 3.34 1gqeA1 PHE 356 HB3 0.01 0.01 -0.03 -0.04 3.06 3.01 1gqeA1 PHE 356 HD2 -0.01 0.00 0.00 -0.04 7.28 7.24 1gqeA1 PHE 356 HE2 -0.02 0.10 -0.14 -0.04 7.38 7.28 1gqeA1 PHE 356 HZ -0.06 -0.02 -0.17 -0.04 7.32 7.04 1gqeA1 ILE 357 H 0.18 0.54 0.08 -0.55 8.25 8.50 1gqeA1 ILE 357 HA 0.12 0.05 0.34 -0.75 4.18 3.93 1gqeA1 ILE 357 HB 0.27 -0.07 0.07 -0.04 1.89 2.11 1gqeA1 ILE 357 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1gqeA1 ILE 357 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 1gqeA1 ILE 357 HG23 0.33 0.04 -0.05 -0.04 0.93 1.21 1gqeA1 ILE 357 HD13 -0.45 0.06 -0.07 -0.04 0.88 0.38 1gqeA1 GLU 358 H 0.12 0.71 -0.06 -0.55 8.60 8.82 1gqeA1 GLU 358 HA -0.22 0.08 0.40 -0.75 4.29 3.80 1gqeA1 GLU 358 HB2 0.09 0.08 0.06 -0.04 2.09 2.28 1gqeA1 GLU 358 HB3 0.22 -0.03 -0.05 -0.04 1.99 2.10 1gqeA1 GLU 358 HG2 -0.63 0.05 0.01 -0.04 2.34 1.73 1gqeA1 GLU 358 HG3 0.09 -0.03 0.06 -0.04 2.34 2.42 1gqeA1 ALA 359 H 0.09 0.24 -0.36 -0.55 8.40 7.82 1gqeA1 ALA 359 HA 0.09 0.02 0.41 -0.75 4.34 4.11 1gqeA1 ALA 359 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 1gqeA1 SER 360 H 0.10 0.56 -0.13 -0.55 8.46 8.44 1gqeA1 SER 360 HA 0.06 -0.02 0.41 -0.75 4.49 4.18 1gqeA1 SER 360 HB2 0.07 0.13 0.16 -0.04 3.95 4.27 1gqeA1 SER 360 HB3 0.05 -0.04 0.02 -0.04 3.93 3.93 1gqeA1 LEU 361 H 0.04 0.62 -0.04 -0.55 8.37 8.44 1gqeA1 LEU 361 HA 0.01 0.09 0.43 -0.75 4.35 4.13 1gqeA1 LEU 361 HB2 0.01 0.04 0.15 -0.04 1.64 1.79 1gqeA1 LEU 361 HB3 -0.05 0.03 -0.00 -0.04 1.64 1.57 1gqeA1 LEU 361 HG -0.04 0.02 0.07 -0.04 1.64 1.64 1gqeA1 LEU 361 HD13 -0.58 -0.01 -0.05 -0.04 0.93 0.25 1gqeA1 LEU 361 HD23 0.04 0.05 0.01 -0.04 0.89 0.95 1gqeA1 LYS 362 H 0.12 0.53 -0.15 -0.55 8.42 8.36 1gqeA1 LYS 362 HA 0.02 0.04 0.41 -0.75 4.32 4.04 1gqeA1 LYS 362 HB2 0.09 0.08 0.15 -0.04 1.87 2.14 1gqeA1 LYS 362 HB3 0.03 -0.08 0.03 -0.04 1.79 1.74 1gqeA1 LYS 362 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1gqeA1 LYS 362 HG3 0.32 0.12 0.07 -0.04 1.46 1.93 1gqeA1 LYS 362 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 1gqeA1 LYS 362 HD3 0.13 -0.05 -0.05 -0.04 1.68 1.67 1gqeA1 LYS 362 HE2 0.24 0.06 -0.61 -0.04 2.99 2.64 1gqeA1 LYS 362 HE3 0.11 0.02 -0.07 -0.04 2.99 3.01 1gqeA1 ALA 363 H 0.05 0.36 -0.41 -0.55 8.40 7.84 1gqeA1 ALA 363 HA 0.02 0.03 0.54 -0.75 4.34 4.18 1gqeA1 ALA 363 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 1gqeA1 GLY 364 H 0.02 0.43 -0.57 -0.55 8.43 7.77 1gqeA1 GLY 364 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 1gqeA1 GLY 364 HA3 0.01 -0.01 0.47 -0.51 4.01 3.98 1gqeA1 LEU 365 H 0.03 0.40 -0.11 -0.55 8.37 8.14 1gqeA1 LEU 365 HA 0.04 0.14 0.35 -0.75 4.35 4.12 1gqeA1 LEU 365 HB2 0.04 -0.02 -0.00 -0.04 1.64 1.62 1gqeA1 LEU 365 HB3 0.04 -0.00 0.04 -0.04 1.64 1.68 1gqeA1 LEU 365 HG 0.04 0.07 -0.13 -0.04 1.64 1.58 1gqeA1 LEU 365 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.89 1gqeA1 LEU 365 HD23 0.03 0.01 -0.10 -0.04 0.89 0.80