============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 2 1.000 -13.766 33.958 55.344 -99.200 -91.000 TYR 7 0.840 -23.911 31.527 55.627 -99.200 -91.000 TYR 12 0.840 -26.602 32.465 51.653 -99.200 -91.000 HIS 19 0.900 -30.013 49.203 50.997 -99.200 -91.000 TYR 35 0.840 -53.282 32.588 44.250 -99.200 -91.000 PHE 44 1.000 -34.571 44.757 27.945 -99.200 -91.000 TYR 46 0.840 -32.807 49.402 31.217 -99.200 -91.000 PHE 59 1.000 -36.058 37.085 47.724 -99.200 -91.000 HIS 65 0.900 -41.581 27.169 41.627 -99.200 -91.000 PHE 68 1.000 -48.450 33.332 43.131 -99.200 -91.000 PHE 72 1.000 -44.236 30.112 38.811 -99.200 -91.000 HIS 74 0.900 -38.484 29.052 38.632 -99.200 -91.000 TYR 76 0.840 -30.468 31.815 35.928 -99.200 -91.000 TYR 86 0.840 -28.756 20.508 19.598 -99.200 -91.000 PHE 102 1.000 -26.958 13.352 25.056 -99.200 -91.000 TYR 111 0.840 -36.086 28.513 17.248 -99.200 -91.000 TYR 121 0.840 -45.169 22.416 30.892 -99.200 -91.000 PHE 135 1.000 -27.827 32.081 22.066 -99.200 -91.000 TYR 139 0.840 -23.891 31.547 19.344 -99.200 -91.000 TYR 145 0.840 -40.287 37.651 14.046 -99.200 -91.000 PHE 159 1.000 -40.348 34.088 26.160 -99.200 -91.000 PHE 168 1.000 -30.016 43.086 24.027 -99.200 -91.000 PHE 187 1.000 -32.756 44.753 39.437 -99.200 -91.000 TYR 190 0.840 -26.971 47.002 45.063 -99.200 -91.000 PHE 207 1.000 -15.533 37.937 57.192 -99.200 -91.000 HIS 228 0.900 -18.358 51.903 36.123 -99.200 -91.000 TYR 257 0.840 -4.463 40.832 56.253 -99.200 -91.000 TYR 259 0.840 -6.279 50.528 50.330 -99.200 -91.000 PHE 279 1.000 2.327 34.884 17.796 -99.200 -91.000 HIS 280 0.900 -0.145 38.592 14.375 -99.200 -91.000 TYR 300 0.840 2.572 48.619 11.883 -99.200 -91.000 TYR 303 0.840 2.673 43.861 15.350 -99.200 -91.000 TYR 343 0.840 4.093 68.398 18.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbyA1 ILE 17 HA -0.08 -0.08 0.17 -0.75 4.18 3.44 2qbyA1 ILE 17 HB -0.10 0.06 0.04 -0.04 1.89 1.85 2qbyA1 ILE 17 HG12 -0.29 0.08 -0.18 -0.04 1.49 1.06 2qbyA1 ILE 17 HG13 -0.50 -0.10 -0.38 -0.04 1.21 0.19 2qbyA1 ILE 17 HG23 -0.10 -0.03 -0.01 -0.04 0.93 0.76 2qbyA1 ILE 17 HD13 -0.12 0.07 -0.01 -0.04 0.88 0.79 2qbyA1 PHE 18 H 0.00 0.10 0.05 -0.55 8.34 7.94 2qbyA1 PHE 18 HA -0.20 0.12 0.74 -0.75 4.62 4.53 2qbyA1 PHE 18 HB2 -0.13 -0.01 -0.00 -0.04 3.15 2.97 2qbyA1 PHE 18 HB3 -0.15 -0.12 -0.05 -0.04 3.06 2.70 2qbyA1 PHE 18 HD2 -0.40 0.07 -0.21 -0.04 7.28 6.71 2qbyA1 PHE 18 HE2 -0.93 -0.01 -0.12 -0.04 7.38 6.28 2qbyA1 PHE 18 HZ -0.29 0.07 0.08 -0.04 7.32 7.14 2qbyA1 ILE 19 H 0.15 0.67 0.33 -0.55 8.25 8.85 2qbyA1 ILE 19 HA 0.06 0.11 0.41 -0.75 4.18 4.00 2qbyA1 ILE 19 HB 0.06 0.05 -0.16 -0.04 1.89 1.80 2qbyA1 ILE 19 HG12 0.04 -0.00 0.06 -0.04 1.49 1.54 2qbyA1 ILE 19 HG13 0.04 -0.04 0.05 -0.04 1.21 1.21 2qbyA1 ILE 19 HG23 0.07 0.02 -0.16 -0.04 0.93 0.81 2qbyA1 ILE 19 HD13 0.03 -0.02 0.15 -0.04 0.88 1.00 2qbyA1 ASN 20 H 0.05 0.49 0.26 -0.55 8.53 8.78 2qbyA1 ASN 20 HA -0.09 -0.03 0.11 -0.75 4.76 3.99 2qbyA1 ASN 20 HB2 0.06 0.28 0.28 -0.04 2.88 3.45 2qbyA1 ASN 20 HB3 0.24 0.07 0.22 -0.04 2.79 3.28 2qbyA1 ASN 20 HD21 -0.34 -0.02 0.00 -0.04 7.03 6.63 2qbyA1 ASN 20 HD22 -0.34 0.11 0.03 -0.04 7.74 7.50 2qbyA1 ARG 21 H -0.35 0.21 0.08 -0.55 8.46 7.85 2qbyA1 ARG 21 HA -0.95 0.16 0.51 -0.75 4.34 3.30 2qbyA1 ARG 21 HB2 -0.40 0.01 -0.09 -0.04 1.90 1.39 2qbyA1 ARG 21 HB3 -0.92 0.04 0.06 -0.04 1.80 0.94 2qbyA1 ARG 21 HG2 -1.03 0.06 -0.01 -0.04 1.67 0.65 2qbyA1 ARG 21 HG3 -0.41 -0.08 0.09 -0.04 1.67 1.23 2qbyA1 ARG 21 HD2 -0.21 -0.02 -0.03 -0.04 3.22 2.93 2qbyA1 ARG 21 HD3 -0.16 0.03 -0.03 -0.04 3.22 3.02 2qbyA1 GLU 22 H -0.24 0.08 -0.18 -0.55 8.60 7.71 2qbyA1 GLU 22 HA -0.17 0.02 0.35 -0.75 4.29 3.74 2qbyA1 GLU 22 HB2 -0.26 0.05 0.05 -0.04 2.09 1.89 2qbyA1 GLU 22 HB3 -0.20 0.04 0.03 -0.04 1.99 1.82 2qbyA1 GLU 22 HG2 -0.11 -0.00 0.05 -0.04 2.34 2.23 2qbyA1 GLU 22 HG3 -0.15 -0.06 0.04 -0.04 2.34 2.14 2qbyA1 TYR 23 H -0.19 0.28 -0.59 -0.55 8.29 7.24 2qbyA1 TYR 23 HA -0.60 0.04 0.45 -0.75 4.56 3.70 2qbyA1 TYR 23 HB2 -0.21 0.18 -0.04 -0.04 3.06 2.94 2qbyA1 TYR 23 HB3 -0.29 0.04 0.12 -0.04 2.98 2.81 2qbyA1 TYR 23 HD2 -0.79 0.08 -0.02 -0.04 7.15 6.37 2qbyA1 TYR 23 HE2 -0.08 0.01 0.00 -0.04 6.85 6.75 2qbyA1 LEU 24 H -0.12 0.11 -0.69 -0.55 8.37 7.12 2qbyA1 LEU 24 HA 0.00 0.16 0.77 -0.75 4.35 4.53 2qbyA1 LEU 24 HB2 -0.17 0.27 0.10 -0.04 1.64 1.80 2qbyA1 LEU 24 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.54 2qbyA1 LEU 24 HG 0.00 0.03 -0.28 -0.04 1.64 1.36 2qbyA1 LEU 24 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.81 2qbyA1 LEU 24 HD23 0.12 0.01 -0.02 -0.04 0.89 0.97 2qbyA1 LEU 25 H -0.06 0.18 0.04 -0.55 8.37 7.99 2qbyA1 LEU 25 HA -0.02 0.12 0.59 -0.75 4.35 4.29 2qbyA1 LEU 25 HB2 -0.01 -0.09 0.15 -0.04 1.64 1.64 2qbyA1 LEU 25 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 2qbyA1 LEU 25 HG -0.10 -0.02 0.16 -0.04 1.64 1.64 2qbyA1 LEU 25 HD13 -0.07 0.00 0.05 -0.04 0.93 0.87 2qbyA1 LEU 25 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 2qbyA1 PRO 26 HA 0.03 0.14 0.23 -0.51 4.44 4.33 2qbyA1 PRO 26 HB2 0.02 0.01 0.09 -0.04 2.28 2.35 2qbyA1 PRO 26 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 2qbyA1 PRO 26 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2qbyA1 PRO 26 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2qbyA1 PRO 26 HD2 0.00 0.09 0.09 -0.04 3.68 3.82 2qbyA1 PRO 26 HD3 -0.00 0.13 0.25 -0.04 3.65 3.99 2qbyA1 ASP 27 H 0.03 0.01 -1.32 -0.55 8.40 6.57 2qbyA1 ASP 27 HA 0.00 0.13 0.79 -0.75 4.63 4.80 2qbyA1 ASP 27 HB2 0.02 -0.08 0.07 -0.04 2.71 2.68 2qbyA1 ASP 27 HB3 0.00 0.02 -0.06 -0.04 2.70 2.63 2qbyA1 TYR 28 H 0.12 0.03 0.07 -0.55 8.29 7.96 2qbyA1 TYR 28 HA -0.03 -0.04 0.23 -0.75 4.56 3.97 2qbyA1 TYR 28 HB2 -0.08 0.02 0.12 -0.04 3.06 3.09 2qbyA1 TYR 28 HB3 -0.01 0.07 0.01 -0.04 2.98 3.02 2qbyA1 TYR 28 HD2 -0.04 -0.02 -0.24 -0.04 7.15 6.81 2qbyA1 TYR 28 HE2 0.09 -0.06 -0.12 -0.04 6.85 6.72 2qbyA1 ILE 29 H -0.81 0.15 0.10 -0.55 8.25 7.13 2qbyA1 ILE 29 HA -0.16 0.16 0.81 -0.75 4.18 4.23 2qbyA1 ILE 29 HB -0.22 -0.04 0.09 -0.04 1.89 1.68 2qbyA1 ILE 29 HG12 -0.08 -0.03 -0.11 -0.04 1.49 1.23 2qbyA1 ILE 29 HG13 -0.12 0.18 -0.43 -0.04 1.21 0.79 2qbyA1 ILE 29 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 2qbyA1 ILE 29 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 2qbyA1 PRO 30 HA 0.07 0.09 0.37 -0.51 4.44 4.45 2qbyA1 PRO 30 HB2 -0.08 0.12 -0.07 -0.04 2.28 2.20 2qbyA1 PRO 30 HB3 0.12 0.02 0.08 -0.04 2.02 2.19 2qbyA1 PRO 30 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.98 2qbyA1 PRO 30 HG3 0.20 0.09 -0.06 -0.04 2.03 2.22 2qbyA1 PRO 30 HD2 -0.14 0.05 0.05 -0.04 3.68 3.60 2qbyA1 PRO 30 HD3 -0.05 0.31 0.19 -0.04 3.65 4.07 2qbyA1 ASP 31 H 0.03 0.12 0.13 -0.55 8.40 8.14 2qbyA1 ASP 31 HA 0.00 0.14 0.47 -0.75 4.63 4.48 2qbyA1 ASP 31 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 2qbyA1 ASP 31 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 2qbyA1 GLU 32 H -0.09 0.16 -0.05 -0.55 8.60 8.08 2qbyA1 GLU 32 HA -0.20 0.19 0.63 -0.75 4.29 4.15 2qbyA1 GLU 32 HB2 -0.05 -0.02 -0.05 -0.04 2.09 1.93 2qbyA1 GLU 32 HB3 -0.06 -0.08 -0.12 -0.04 1.99 1.69 2qbyA1 GLU 32 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 2qbyA1 GLU 32 HG3 -0.01 0.07 -0.48 -0.04 2.34 1.88 2qbyA1 LEU 33 H -0.19 0.18 -0.08 -0.55 8.37 7.73 2qbyA1 LEU 33 HA -0.09 0.24 0.78 -0.75 4.35 4.53 2qbyA1 LEU 33 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 2qbyA1 LEU 33 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2qbyA1 LEU 33 HG -0.72 0.03 -0.35 -0.04 1.64 0.56 2qbyA1 LEU 33 HD13 -0.11 -0.00 -0.18 -0.04 0.93 0.60 2qbyA1 LEU 33 HD23 -0.16 0.07 -0.16 -0.04 0.89 0.60 2qbyA1 PRO 34 HA -0.14 -0.03 0.37 -0.51 4.44 4.14 2qbyA1 PRO 34 HB2 0.21 0.02 0.00 -0.04 2.28 2.47 2qbyA1 PRO 34 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.97 2qbyA1 PRO 34 HG2 0.00 0.09 -0.05 -0.04 2.03 2.04 2qbyA1 PRO 34 HG3 -0.03 0.05 -0.06 -0.04 2.03 1.95 2qbyA1 PRO 34 HD2 -0.04 0.21 0.14 -0.04 3.68 3.95 2qbyA1 PRO 34 HD3 -0.06 0.12 -0.82 -0.04 3.65 2.85 2qbyA1 HIS 35 H -0.23 0.14 0.18 -0.55 8.41 7.96 2qbyA1 HIS 35 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 2qbyA1 HIS 35 HB2 0.18 0.31 0.11 -0.04 3.26 3.82 2qbyA1 HIS 35 HB3 0.08 -0.03 0.16 -0.04 3.20 3.37 2qbyA1 HIS 35 HD2 0.02 0.01 0.03 -0.04 6.97 6.99 2qbyA1 HIS 35 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2qbyA1 ARG 36 H 0.05 0.48 -0.59 -0.55 8.46 7.85 2qbyA1 ARG 36 HA -0.11 0.16 0.89 -0.75 4.34 4.53 2qbyA1 ARG 36 HB2 0.03 0.19 0.06 -0.04 1.90 2.14 2qbyA1 ARG 36 HB3 -0.07 -0.11 0.17 -0.04 1.80 1.75 2qbyA1 ARG 36 HG2 0.17 0.08 -0.22 -0.04 1.67 1.66 2qbyA1 ARG 36 HG3 0.10 -0.05 -0.02 -0.04 1.67 1.65 2qbyA1 ARG 36 HD2 -0.74 -0.08 0.02 -0.04 3.22 2.38 2qbyA1 ARG 36 HD3 -0.35 -0.06 0.13 -0.04 3.22 2.91 2qbyA1 GLU 37 H -0.03 0.15 -0.41 -0.55 8.60 7.77 2qbyA1 GLU 37 HA -0.00 0.16 0.36 -0.75 4.29 4.05 2qbyA1 GLU 37 HB2 -0.03 0.06 -0.03 -0.04 2.09 2.05 2qbyA1 GLU 37 HB3 -0.02 0.09 0.05 -0.04 1.99 2.06 2qbyA1 GLU 37 HG2 -0.05 -0.09 0.02 -0.04 2.34 2.19 2qbyA1 GLU 37 HG3 -0.06 0.10 0.04 -0.04 2.34 2.37 2qbyA1 ASP 38 H -0.05 0.12 -0.04 -0.55 8.40 7.89 2qbyA1 ASP 38 HA -0.02 0.15 0.60 -0.75 4.63 4.60 2qbyA1 ASP 38 HB2 -0.07 0.02 0.09 -0.04 2.71 2.71 2qbyA1 ASP 38 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 2qbyA1 GLN 39 H -0.13 0.03 -0.30 -0.55 8.47 7.53 2qbyA1 GLN 39 HA -0.08 0.11 0.35 -0.75 4.36 3.99 2qbyA1 GLN 39 HB2 -0.32 0.00 0.05 -0.04 2.15 1.84 2qbyA1 GLN 39 HB3 -0.31 0.01 -0.09 -0.04 2.02 1.59 2qbyA1 GLN 39 HG2 -1.70 0.02 0.00 -0.04 2.40 0.68 2qbyA1 GLN 39 HG3 -0.45 0.06 -0.00 -0.04 2.39 1.96 2qbyA1 GLN 39 HE21 -0.19 -0.04 0.10 -0.04 6.97 6.80 2qbyA1 GLN 39 HE22 -0.28 0.33 0.20 -0.04 7.69 7.90 2qbyA1 ILE 40 H -0.01 0.36 -0.25 -0.55 8.25 7.79 2qbyA1 ILE 40 HA 0.06 0.05 0.44 -0.75 4.18 3.98 2qbyA1 ILE 40 HB 0.05 0.03 0.13 -0.04 1.89 2.05 2qbyA1 ILE 40 HG12 0.23 -0.04 0.02 -0.04 1.49 1.65 2qbyA1 ILE 40 HG13 0.08 0.11 0.12 -0.04 1.21 1.48 2qbyA1 ILE 40 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 2qbyA1 ILE 40 HD13 0.20 -0.03 -0.04 -0.04 0.88 0.97 2qbyA1 ARG 41 H 0.01 0.39 -0.17 -0.55 8.46 8.13 2qbyA1 ARG 41 HA 0.00 0.04 0.40 -0.75 4.34 4.03 2qbyA1 ARG 41 HB2 -0.00 0.21 0.25 -0.04 1.90 2.32 2qbyA1 ARG 41 HB3 -0.00 0.02 0.18 -0.04 1.80 1.96 2qbyA1 ARG 41 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 2qbyA1 ARG 41 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 2qbyA1 ARG 41 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2qbyA1 ARG 41 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2qbyA1 LYS 42 H 0.01 0.57 -0.14 -0.55 8.42 8.30 2qbyA1 LYS 42 HA 0.02 0.00 0.20 -0.75 4.32 3.80 2qbyA1 LYS 42 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 2qbyA1 LYS 42 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2qbyA1 LYS 42 HG2 0.05 -0.01 -0.08 -0.04 1.46 1.38 2qbyA1 LYS 42 HG3 0.03 0.00 0.07 -0.04 1.46 1.53 2qbyA1 LYS 42 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2qbyA1 LYS 42 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 2qbyA1 LYS 42 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2qbyA1 LYS 42 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2qbyA1 ILE 43 H 0.03 0.25 -0.77 -0.55 8.25 7.21 2qbyA1 ILE 43 HA 0.05 0.14 0.56 -0.75 4.18 4.18 2qbyA1 ILE 43 HB 0.04 0.06 0.15 -0.04 1.89 2.11 2qbyA1 ILE 43 HG12 0.08 -0.02 -0.07 -0.04 1.49 1.45 2qbyA1 ILE 43 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.14 2qbyA1 ILE 43 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.67 2qbyA1 ILE 43 HD13 0.16 -0.02 -0.13 -0.04 0.88 0.86 2qbyA1 ALA 44 H -0.01 0.52 0.12 -0.55 8.40 8.49 2qbyA1 ALA 44 HA -0.05 0.05 0.25 -0.75 4.34 3.83 2qbyA1 ALA 44 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 2qbyA1 SER 45 H 0.01 0.41 -0.56 -0.55 8.46 7.77 2qbyA1 SER 45 HA 0.03 0.06 0.65 -0.75 4.49 4.47 2qbyA1 SER 45 HB2 0.02 -0.07 0.02 -0.04 3.95 3.88 2qbyA1 SER 45 HB3 0.02 0.16 -0.04 -0.04 3.93 4.03 2qbyA1 ILE 46 H 0.03 0.41 -0.35 -0.55 8.25 7.79 2qbyA1 ILE 46 HA 0.04 0.06 0.66 -0.75 4.18 4.18 2qbyA1 ILE 46 HB 0.05 0.27 0.33 -0.04 1.89 2.49 2qbyA1 ILE 46 HG12 0.04 0.01 -0.02 -0.04 1.49 1.48 2qbyA1 ILE 46 HG13 0.05 -0.06 0.04 -0.04 1.21 1.20 2qbyA1 ILE 46 HG23 0.06 -0.03 0.15 -0.04 0.93 1.07 2qbyA1 ILE 46 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 2qbyA1 LEU 47 H 0.04 -0.43 -0.46 -0.55 8.37 6.98 2qbyA1 LEU 47 HA 0.05 0.07 0.54 -0.75 4.35 4.26 2qbyA1 LEU 47 HB2 -0.00 0.06 -0.27 -0.04 1.64 1.38 2qbyA1 LEU 47 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.43 2qbyA1 LEU 47 HG 0.04 0.15 -0.16 -0.04 1.64 1.63 2qbyA1 LEU 47 HD13 -0.00 -0.05 -0.20 -0.04 0.93 0.64 2qbyA1 LEU 47 HD23 0.07 -0.01 0.04 -0.04 0.89 0.95 2qbyA1 ALA 48 H 0.06 -0.22 -0.14 -0.55 8.40 7.55 2qbyA1 ALA 48 HA 0.22 0.06 0.39 -0.75 4.34 4.26 2qbyA1 ALA 48 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2qbyA1 PRO 49 HA 0.03 -0.02 0.28 -0.51 4.44 4.22 2qbyA1 PRO 49 HB2 0.05 0.34 -0.16 -0.04 2.28 2.47 2qbyA1 PRO 49 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.92 2qbyA1 PRO 49 HG2 0.04 0.03 -0.08 -0.04 2.03 1.98 2qbyA1 PRO 49 HG3 0.04 0.00 -0.02 -0.04 2.03 2.01 2qbyA1 PRO 49 HD2 0.06 0.00 -0.35 -0.04 3.68 3.36 2qbyA1 PRO 49 HD3 0.05 0.10 0.06 -0.04 3.65 3.83 2qbyA1 LEU 50 H 0.12 0.44 -0.54 -0.55 8.37 7.84 2qbyA1 LEU 50 HA 0.10 -0.08 0.28 -0.75 4.35 3.89 2qbyA1 LEU 50 HB2 0.14 0.11 0.05 -0.04 1.64 1.90 2qbyA1 LEU 50 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.59 2qbyA1 LEU 50 HG 0.11 -0.01 0.00 -0.04 1.64 1.70 2qbyA1 LEU 50 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2qbyA1 LEU 50 HD23 0.34 -0.02 -0.10 -0.04 0.89 1.06 2qbyA1 TYR 51 H 0.08 0.59 -0.42 -0.55 8.29 7.98 2qbyA1 TYR 51 HA -0.50 0.07 0.40 -0.75 4.56 3.78 2qbyA1 TYR 51 HB2 -1.42 -0.01 0.11 -0.04 3.06 1.70 2qbyA1 TYR 51 HB3 -0.39 -0.01 0.06 -0.04 2.98 2.59 2qbyA1 TYR 51 HD2 -0.44 -0.00 0.08 -0.04 7.15 6.74 2qbyA1 TYR 51 HE2 -0.17 0.01 0.05 -0.04 6.85 6.70 2qbyA1 ARG 52 H -0.08 0.38 -0.07 -0.55 8.46 8.14 2qbyA1 ARG 52 HA -0.26 0.16 0.84 -0.75 4.34 4.33 2qbyA1 ARG 52 HB2 -0.09 0.03 0.03 -0.04 1.90 1.83 2qbyA1 ARG 52 HB3 -0.17 -0.04 0.11 -0.04 1.80 1.67 2qbyA1 ARG 52 HG2 -0.13 -0.05 -0.02 -0.04 1.67 1.42 2qbyA1 ARG 52 HG3 -0.19 -0.09 -0.10 -0.04 1.67 1.25 2qbyA1 ARG 52 HD2 -0.03 0.27 0.08 -0.04 3.22 3.51 2qbyA1 ARG 52 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2qbyA1 GLU 53 H -0.02 0.31 -0.56 -0.55 8.60 7.79 2qbyA1 GLU 53 HA 0.04 0.05 0.29 -0.75 4.29 3.91 2qbyA1 GLU 53 HB2 -0.02 0.09 0.23 -0.04 2.09 2.35 2qbyA1 GLU 53 HB3 0.00 -0.04 0.12 -0.04 1.99 2.04 2qbyA1 GLU 53 HG2 -0.00 0.15 -0.08 -0.04 2.34 2.37 2qbyA1 GLU 53 HG3 -0.06 -0.04 -0.38 -0.04 2.34 1.82 2qbyA1 GLU 54 H 0.04 0.21 -0.24 -0.55 8.60 8.05 2qbyA1 GLU 54 HA 0.02 0.11 0.67 -0.75 4.29 4.33 2qbyA1 GLU 54 HB2 -0.00 0.10 -0.23 -0.04 2.09 1.92 2qbyA1 GLU 54 HB3 0.01 0.01 -0.14 -0.04 1.99 1.82 2qbyA1 GLU 54 HG2 0.02 0.02 -0.41 -0.04 2.34 1.93 2qbyA1 GLU 54 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 2qbyA1 LYS 55 H 0.03 0.15 -0.00 -0.55 8.42 8.05 2qbyA1 LYS 55 HA 0.05 0.03 0.22 -0.75 4.32 3.88 2qbyA1 LYS 55 HB2 0.03 -0.01 0.08 -0.04 1.87 1.94 2qbyA1 LYS 55 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 2qbyA1 LYS 55 HG2 0.03 -0.01 -0.33 -0.04 1.46 1.12 2qbyA1 LYS 55 HG3 0.04 -0.06 -0.14 -0.04 1.46 1.26 2qbyA1 LYS 55 HD2 0.05 0.21 -0.27 -0.04 1.69 1.64 2qbyA1 LYS 55 HD3 0.04 0.12 -0.28 -0.04 1.68 1.52 2qbyA1 LYS 55 HE2 0.06 -0.06 0.00 -0.04 2.99 2.95 2qbyA1 LYS 55 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 2qbyA1 PRO 56 HA 0.05 0.03 0.38 -0.51 4.44 4.39 2qbyA1 PRO 56 HB2 0.07 0.11 -0.06 -0.04 2.28 2.36 2qbyA1 PRO 56 HB3 0.06 -0.07 0.01 -0.04 2.02 1.98 2qbyA1 PRO 56 HG2 0.10 0.01 -0.01 -0.04 2.03 2.09 2qbyA1 PRO 56 HG3 0.08 0.01 -0.01 -0.04 2.03 2.07 2qbyA1 PRO 56 HD2 0.07 0.05 0.00 -0.04 3.68 3.76 2qbyA1 PRO 56 HD3 0.08 0.16 0.01 -0.04 3.65 3.86 2qbyA1 ASN 57 H 0.06 0.12 0.06 -0.55 8.53 8.23 2qbyA1 ASN 57 HA 0.07 0.17 0.92 -0.75 4.76 5.17 2qbyA1 ASN 57 HB2 0.06 -0.03 0.07 -0.04 2.88 2.94 2qbyA1 ASN 57 HB3 0.07 0.06 -0.08 -0.04 2.79 2.80 2qbyA1 ASN 57 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 2qbyA1 ASN 57 HD22 0.05 0.00 -0.05 -0.04 7.74 7.70 2qbyA1 ASN 58 H 0.10 0.13 0.21 -0.55 8.53 8.42 2qbyA1 ASN 58 HA 0.15 0.14 0.72 -0.75 4.76 5.02 2qbyA1 ASN 58 HB2 0.12 0.10 0.33 -0.04 2.88 3.39 2qbyA1 ASN 58 HB3 0.18 -0.02 0.17 -0.04 2.79 3.08 2qbyA1 ASN 58 HD21 0.25 -0.00 0.13 -0.04 7.03 7.36 2qbyA1 ASN 58 HD22 0.13 0.33 0.22 -0.04 7.74 8.37 2qbyA1 ILE 59 H 0.16 0.48 0.51 -0.55 8.25 8.85 2qbyA1 ILE 59 HA 0.15 0.31 1.06 -0.75 4.18 4.95 2qbyA1 ILE 59 HB 0.11 -0.18 0.04 -0.04 1.89 1.81 2qbyA1 ILE 59 HG12 0.09 0.11 -0.01 -0.04 1.49 1.64 2qbyA1 ILE 59 HG13 0.11 0.09 0.22 -0.04 1.21 1.59 2qbyA1 ILE 59 HG23 0.11 -0.05 -0.09 -0.04 0.93 0.85 2qbyA1 ILE 59 HD13 0.08 -0.04 -0.00 -0.04 0.88 0.88 2qbyA1 PHE 60 H 0.25 0.58 0.39 -0.55 8.34 9.02 2qbyA1 PHE 60 HA 0.11 0.04 1.06 -0.75 4.62 5.08 2qbyA1 PHE 60 HB2 0.11 0.08 -0.23 -0.04 3.15 3.06 2qbyA1 PHE 60 HB3 0.14 0.03 0.15 -0.04 3.06 3.34 2qbyA1 PHE 60 HD2 0.19 0.02 -0.06 -0.04 7.28 7.39 2qbyA1 PHE 60 HE2 0.14 -0.06 -0.16 -0.04 7.38 7.26 2qbyA1 PHE 60 HZ 0.36 -0.13 -0.20 -0.04 7.32 7.31 2qbyA1 ILE 61 H -0.22 1.07 0.41 -0.55 8.25 8.95 2qbyA1 ILE 61 HA -0.13 0.31 1.07 -0.75 4.18 4.68 2qbyA1 ILE 61 HB -0.26 -0.11 0.12 -0.04 1.89 1.60 2qbyA1 ILE 61 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 2qbyA1 ILE 61 HG13 -0.04 0.01 -0.15 -0.04 1.21 0.99 2qbyA1 ILE 61 HG23 -0.52 -0.01 -0.19 -0.04 0.93 0.17 2qbyA1 ILE 61 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 2qbyA1 TYR 62 H -0.31 0.56 0.32 -0.55 8.29 8.31 2qbyA1 TYR 62 HA -0.22 0.20 0.80 -0.75 4.56 4.59 2qbyA1 TYR 62 HB2 -0.02 -0.07 -0.22 -0.04 3.06 2.70 2qbyA1 TYR 62 HB3 -0.20 -0.03 -0.22 -0.04 2.98 2.49 2qbyA1 TYR 62 HD2 0.01 -0.01 -0.21 -0.04 7.15 6.90 2qbyA1 TYR 62 HE2 0.15 0.02 -0.09 -0.04 6.85 6.89 2qbyA1 GLY 63 H 0.05 0.43 0.21 -0.55 8.43 8.57 2qbyA1 GLY 63 HA2 0.04 0.01 0.41 -0.51 4.01 3.96 2qbyA1 GLY 63 HA3 0.01 0.09 0.51 -0.51 4.01 4.10 2qbyA1 LEU 64 H 0.05 0.16 0.16 -0.55 8.37 8.20 2qbyA1 LEU 64 HA 0.03 0.13 0.45 -0.75 4.35 4.21 2qbyA1 LEU 64 HB2 0.06 0.05 0.12 -0.04 1.64 1.82 2qbyA1 LEU 64 HB3 0.05 -0.06 0.26 -0.04 1.64 1.85 2qbyA1 LEU 64 HG 0.09 -0.01 0.12 -0.04 1.64 1.80 2qbyA1 LEU 64 HD13 0.12 0.02 0.10 -0.04 0.93 1.13 2qbyA1 LEU 64 HD23 0.04 -0.00 0.07 -0.04 0.89 0.96 2qbyA1 THR 65 H 0.02 0.21 0.21 -0.55 8.28 8.17 2qbyA1 THR 65 HA 0.02 0.15 1.14 -0.75 4.39 4.94 2qbyA1 THR 65 HB 0.00 0.02 0.12 -0.04 4.32 4.42 2qbyA1 THR 65 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2qbyA1 GLY 66 H 0.05 0.11 0.21 -0.55 8.43 8.26 2qbyA1 GLY 66 HA2 0.10 0.07 0.37 -0.51 4.01 4.03 2qbyA1 GLY 66 HA3 0.10 -0.03 0.80 -0.51 4.01 4.37 2qbyA1 THR 67 H 0.10 0.11 -0.05 -0.55 8.28 7.88 2qbyA1 THR 67 HA 0.09 0.30 0.78 -0.75 4.39 4.81 2qbyA1 THR 67 HB 0.09 0.08 -0.03 -0.04 4.32 4.41 2qbyA1 THR 67 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.95 2qbyA1 GLY 68 H 0.19 -0.07 -0.17 -0.55 8.43 7.83 2qbyA1 GLY 68 HA2 0.24 0.06 0.21 -0.51 4.01 4.01 2qbyA1 GLY 68 HA3 0.39 0.34 0.70 -0.51 4.01 4.93 2qbyA1 LYS 69 H 0.02 0.11 -0.26 -0.55 8.42 7.74 2qbyA1 LYS 69 HA -1.01 0.12 0.19 -0.75 4.32 2.87 2qbyA1 LYS 69 HB2 -0.18 -0.11 0.09 -0.04 1.87 1.63 2qbyA1 LYS 69 HB3 -0.43 0.08 -0.03 -0.04 1.79 1.37 2qbyA1 LYS 69 HG2 -0.70 0.07 -0.13 -0.04 1.46 0.67 2qbyA1 LYS 69 HG3 -0.14 -0.22 -0.01 -0.04 1.46 1.05 2qbyA1 LYS 69 HD2 -0.24 0.02 -0.08 -0.04 1.69 1.35 2qbyA1 LYS 69 HD3 -0.11 0.21 -0.02 -0.04 1.68 1.72 2qbyA1 LYS 69 HE2 -0.11 -0.18 0.02 -0.04 2.99 2.68 2qbyA1 LYS 69 HE3 -0.09 0.17 0.03 -0.04 2.99 3.06 2qbyA1 THR 70 H -0.03 0.02 -0.13 -0.55 8.28 7.59 2qbyA1 THR 70 HA -0.01 0.05 0.21 -0.75 4.39 3.89 2qbyA1 THR 70 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 2qbyA1 THR 70 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 2qbyA1 ALA 71 H 0.06 -0.02 -0.40 -0.55 8.40 7.48 2qbyA1 ALA 71 HA 0.01 0.13 0.30 -0.75 4.34 4.02 2qbyA1 ALA 71 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 2qbyA1 VAL 72 H 0.20 0.38 0.01 -0.55 8.24 8.29 2qbyA1 VAL 72 HA 0.26 0.03 0.36 -0.75 4.13 4.03 2qbyA1 VAL 72 HB 0.43 0.05 -0.02 -0.04 2.12 2.54 2qbyA1 VAL 72 HG13 0.24 -0.00 -0.26 -0.04 0.97 0.92 2qbyA1 VAL 72 HG23 0.19 -0.01 -0.01 -0.04 0.95 1.09 2qbyA1 VAL 73 H 0.09 0.43 -0.24 -0.55 8.24 7.97 2qbyA1 VAL 73 HA 0.05 0.00 0.19 -0.75 4.13 3.61 2qbyA1 VAL 73 HB 0.01 0.05 0.02 -0.04 2.12 2.17 2qbyA1 VAL 73 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2qbyA1 VAL 73 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2qbyA1 LYS 74 H -0.02 0.53 -0.16 -0.55 8.42 8.22 2qbyA1 LYS 74 HA -0.11 -0.01 0.35 -0.75 4.32 3.79 2qbyA1 LYS 74 HB2 -0.17 0.25 0.19 -0.04 1.87 2.10 2qbyA1 LYS 74 HB3 -0.08 0.05 0.00 -0.04 1.79 1.72 2qbyA1 LYS 74 HG2 -0.17 0.02 0.05 -0.04 1.46 1.32 2qbyA1 LYS 74 HG3 -0.38 -0.08 0.03 -0.04 1.46 0.99 2qbyA1 LYS 74 HD2 -0.72 -0.09 -0.02 -0.04 1.69 0.81 2qbyA1 LYS 74 HD3 -0.24 0.07 -0.03 -0.04 1.68 1.43 2qbyA1 LYS 74 HE2 -0.18 0.03 -0.01 -0.04 2.99 2.78 2qbyA1 LYS 74 HE3 -0.54 -0.06 -0.02 -0.04 2.99 2.33 2qbyA1 PHE 75 H 0.14 0.43 -0.50 -0.55 8.34 7.85 2qbyA1 PHE 75 HA -0.06 0.11 0.58 -0.75 4.62 4.51 2qbyA1 PHE 75 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.02 2qbyA1 PHE 75 HB3 -0.01 0.13 0.12 -0.04 3.06 3.25 2qbyA1 PHE 75 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.17 2qbyA1 PHE 75 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2qbyA1 PHE 75 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2qbyA1 VAL 76 H -0.01 0.69 0.17 -0.55 8.24 8.54 2qbyA1 VAL 76 HA -0.48 0.03 0.52 -0.75 4.13 3.46 2qbyA1 VAL 76 HB -0.05 0.07 0.05 -0.04 2.12 2.15 2qbyA1 VAL 76 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 2qbyA1 VAL 76 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 2qbyA1 LEU 77 H -0.13 0.51 -0.22 -0.55 8.37 7.98 2qbyA1 LEU 77 HA -0.08 0.08 0.50 -0.75 4.35 4.10 2qbyA1 LEU 77 HB2 -0.27 0.11 0.00 -0.04 1.64 1.44 2qbyA1 LEU 77 HB3 -0.59 0.01 -0.08 -0.04 1.64 0.95 2qbyA1 LEU 77 HG -0.08 0.01 -0.06 -0.04 1.64 1.47 2qbyA1 LEU 77 HD13 -0.27 -0.02 -0.13 -0.04 0.93 0.47 2qbyA1 LEU 77 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 2qbyA1 SER 78 H -0.14 0.21 -0.51 -0.55 8.46 7.48 2qbyA1 SER 78 HA 0.04 0.11 0.55 -0.75 4.49 4.44 2qbyA1 SER 78 HB2 -0.02 0.14 0.15 -0.04 3.95 4.18 2qbyA1 SER 78 HB3 -0.05 0.08 0.12 -0.04 3.93 4.04 2qbyA1 LYS 79 H -0.27 0.25 -0.36 -0.55 8.42 7.49 2qbyA1 LYS 79 HA -0.14 0.11 0.58 -0.75 4.32 4.11 2qbyA1 LYS 79 HB2 -0.43 0.07 0.20 -0.04 1.87 1.67 2qbyA1 LYS 79 HB3 -0.26 -0.05 -0.02 -0.04 1.79 1.42 2qbyA1 LYS 79 HG2 -0.61 0.13 0.00 -0.04 1.46 0.95 2qbyA1 LYS 79 HG3 -0.72 -0.07 -0.01 -0.04 1.46 0.62 2qbyA1 LYS 79 HD2 -0.12 -0.04 0.02 -0.04 1.69 1.50 2qbyA1 LYS 79 HD3 -0.10 0.01 0.03 -0.04 1.68 1.57 2qbyA1 LYS 79 HE2 0.17 0.05 -0.02 -0.04 2.99 3.15 2qbyA1 LYS 79 HE3 0.09 -0.03 -0.00 -0.04 2.99 3.01 2qbyA1 LEU 80 H -0.26 0.54 -0.01 -0.55 8.37 8.08 2qbyA1 LEU 80 HA -0.62 0.01 0.49 -0.75 4.35 3.47 2qbyA1 LEU 80 HB2 -0.46 0.07 0.04 -0.04 1.64 1.25 2qbyA1 LEU 80 HB3 -1.26 0.02 0.01 -0.04 1.64 0.37 2qbyA1 LEU 80 HG -0.32 0.31 0.13 -0.04 1.64 1.72 2qbyA1 LEU 80 HD13 -0.31 -0.02 -0.09 -0.04 0.93 0.47 2qbyA1 LEU 80 HD23 -0.47 -0.03 -0.04 -0.04 0.89 0.31 2qbyA1 HIS 81 H 0.03 0.24 -0.63 -0.55 8.41 7.52 2qbyA1 HIS 81 HA 0.19 0.11 0.25 -0.75 4.63 4.42 2qbyA1 HIS 81 HB2 0.13 0.27 0.15 -0.04 3.26 3.78 2qbyA1 HIS 81 HB3 0.09 0.02 -0.12 -0.04 3.20 3.14 2qbyA1 HIS 81 HD2 0.15 -0.01 0.03 -0.04 6.97 7.09 2qbyA1 HIS 81 HE1 -0.21 -0.11 0.04 -0.04 7.75 7.42 2qbyA1 LYS 82 H 0.00 0.17 -0.64 -0.55 8.42 7.40 2qbyA1 LYS 82 HA 0.09 0.15 0.70 -0.75 4.32 4.51 2qbyA1 LYS 82 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 2qbyA1 LYS 82 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2qbyA1 LYS 82 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.37 2qbyA1 LYS 82 HG3 0.04 0.34 0.07 -0.04 1.46 1.87 2qbyA1 LYS 82 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2qbyA1 LYS 82 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 2qbyA1 LYS 82 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2qbyA1 LYS 82 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 2qbyA1 LYS 83 H -0.07 0.62 0.15 -0.55 8.42 8.56 2qbyA1 LYS 83 HA 0.01 -0.00 0.38 -0.75 4.32 3.96 2qbyA1 LYS 83 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 2qbyA1 LYS 83 HB3 -0.10 -0.04 0.14 -0.04 1.79 1.75 2qbyA1 LYS 83 HG2 0.07 0.05 -0.17 -0.04 1.46 1.36 2qbyA1 LYS 83 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2qbyA1 LYS 83 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.55 2qbyA1 LYS 83 HD3 0.21 0.02 -0.04 -0.04 1.68 1.83 2qbyA1 LYS 83 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 2qbyA1 LYS 83 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2qbyA1 PHE 84 H 0.03 0.43 -0.14 -0.55 8.34 8.11 2qbyA1 PHE 84 HA -0.18 0.08 0.59 -0.75 4.62 4.36 2qbyA1 PHE 84 HB2 -0.20 0.22 0.06 -0.04 3.15 3.19 2qbyA1 PHE 84 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.01 2qbyA1 PHE 84 HD2 -0.30 -0.04 -0.30 -0.04 7.28 6.61 2qbyA1 PHE 84 HE2 -0.23 -0.02 -0.05 -0.04 7.38 7.04 2qbyA1 PHE 84 HZ -0.15 -0.03 0.02 -0.04 7.32 7.12 2qbyA1 LEU 85 H 0.11 0.14 -0.56 -0.55 8.37 7.51 2qbyA1 LEU 85 HA 0.14 0.16 0.38 -0.75 4.35 4.28 2qbyA1 LEU 85 HB2 0.08 0.14 -0.16 -0.04 1.64 1.66 2qbyA1 LEU 85 HB3 0.10 0.25 -0.03 -0.04 1.64 1.92 2qbyA1 LEU 85 HG 0.08 -0.05 0.04 -0.04 1.64 1.67 2qbyA1 LEU 85 HD13 0.08 -0.02 0.08 -0.04 0.93 1.03 2qbyA1 LEU 85 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 2qbyA1 GLY 86 H 0.20 -0.33 -1.69 -0.55 8.43 6.07 2qbyA1 GLY 86 HA2 0.10 -0.06 0.18 -0.51 4.01 3.72 2qbyA1 GLY 86 HA3 0.15 0.05 0.21 -0.51 4.01 3.91 2qbyA1 LYS 87 H 0.06 0.01 0.16 -0.55 8.42 8.10 2qbyA1 LYS 87 HA 0.07 0.02 0.54 -0.75 4.32 4.20 2qbyA1 LYS 87 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 2qbyA1 LYS 87 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2qbyA1 LYS 87 HG2 0.02 0.02 0.10 -0.04 1.46 1.55 2qbyA1 LYS 87 HG3 0.02 -0.02 0.13 -0.04 1.46 1.54 2qbyA1 LYS 87 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2qbyA1 LYS 87 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 2qbyA1 LYS 87 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2qbyA1 LYS 87 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 2qbyA1 PHE 88 H 0.08 0.07 0.04 -0.55 8.34 7.98 2qbyA1 PHE 88 HA 0.01 0.13 0.52 -0.75 4.62 4.53 2qbyA1 PHE 88 HB2 0.02 0.20 -0.06 -0.04 3.15 3.28 2qbyA1 PHE 88 HB3 -0.11 0.23 -0.41 -0.04 3.06 2.73 2qbyA1 PHE 88 HD2 -0.36 0.05 -0.10 -0.04 7.28 6.83 2qbyA1 PHE 88 HE2 -0.10 -0.03 -0.13 -0.04 7.38 7.08 2qbyA1 PHE 88 HZ -0.08 -0.10 -0.12 -0.04 7.32 6.98 2qbyA1 LYS 89 H -0.15 0.56 0.27 -0.55 8.42 8.55 2qbyA1 LYS 89 HA -0.24 0.18 0.98 -0.75 4.32 4.48 2qbyA1 LYS 89 HB2 0.10 -0.00 -0.04 -0.04 1.87 1.89 2qbyA1 LYS 89 HB3 0.05 0.02 0.03 -0.04 1.79 1.84 2qbyA1 LYS 89 HG2 -0.02 0.08 -0.05 -0.04 1.46 1.43 2qbyA1 LYS 89 HG3 -0.12 -0.10 -0.21 -0.04 1.46 0.99 2qbyA1 LYS 89 HD2 -0.17 -0.11 0.23 -0.04 1.69 1.59 2qbyA1 LYS 89 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 2qbyA1 LYS 89 HE2 -0.08 0.09 0.06 -0.04 2.99 3.01 2qbyA1 LYS 89 HE3 -0.15 -0.06 -0.09 -0.04 2.99 2.65 2qbyA1 HIS 90 H -0.39 0.32 0.20 -0.55 8.41 8.00 2qbyA1 HIS 90 HA -0.17 0.30 0.68 -0.75 4.63 4.69 2qbyA1 HIS 90 HB2 -0.06 -0.01 0.07 -0.04 3.26 3.22 2qbyA1 HIS 90 HB3 -0.39 0.05 -0.09 -0.04 3.20 2.72 2qbyA1 HIS 90 HD2 0.04 -0.13 -0.37 -0.04 6.97 6.47 2qbyA1 HIS 90 HE1 0.02 0.05 -0.08 -0.04 7.75 7.70 2qbyA1 VAL 91 H 0.03 0.50 0.27 -0.55 8.24 8.48 2qbyA1 VAL 91 HA -0.02 0.20 0.99 -0.75 4.13 4.55 2qbyA1 VAL 91 HB -0.03 -0.04 -0.08 -0.04 2.12 1.92 2qbyA1 VAL 91 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 2qbyA1 VAL 91 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 2qbyA1 TYR 92 H 0.21 0.24 0.10 -0.55 8.29 8.29 2qbyA1 TYR 92 HA 0.05 0.07 0.84 -0.75 4.56 4.77 2qbyA1 TYR 92 HB2 0.08 0.03 0.02 -0.04 3.06 3.15 2qbyA1 TYR 92 HB3 0.06 0.05 0.15 -0.04 2.98 3.20 2qbyA1 TYR 92 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 2qbyA1 TYR 92 HE2 0.00 -0.04 -0.09 -0.04 6.85 6.68 2qbyA1 ILE 93 H -0.30 0.63 0.30 -0.55 8.25 8.33 2qbyA1 ILE 93 HA -0.32 0.14 0.84 -0.75 4.18 4.08 2qbyA1 ILE 93 HB -0.11 0.13 0.03 -0.04 1.89 1.91 2qbyA1 ILE 93 HG12 -0.12 -0.03 0.01 -0.04 1.49 1.31 2qbyA1 ILE 93 HG13 -0.10 0.15 -0.19 -0.04 1.21 1.03 2qbyA1 ILE 93 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.50 2qbyA1 ILE 93 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.71 2qbyA1 ASN 94 H -0.33 0.27 0.06 -0.55 8.53 7.98 2qbyA1 ASN 94 HA -0.23 0.07 0.98 -0.75 4.76 4.83 2qbyA1 ASN 94 HB2 -0.15 0.11 0.06 -0.04 2.88 2.85 2qbyA1 ASN 94 HB3 -0.09 0.04 0.17 -0.04 2.79 2.86 2qbyA1 ASN 94 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 2qbyA1 ASN 94 HD22 0.08 0.12 -0.01 -0.04 7.74 7.89 2qbyA1 THR 95 H -0.07 0.46 0.18 -0.55 8.28 8.30 2qbyA1 THR 95 HA -0.14 0.06 0.31 -0.75 4.39 3.86 2qbyA1 THR 95 HB 0.22 -0.05 -0.02 -0.04 4.32 4.44 2qbyA1 THR 95 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 2qbyA1 ARG 96 H -0.02 0.13 -0.19 -0.55 8.46 7.84 2qbyA1 ARG 96 HA 0.03 0.07 0.45 -0.75 4.34 4.12 2qbyA1 ARG 96 HB2 -0.00 -0.08 0.06 -0.04 1.90 1.84 2qbyA1 ARG 96 HB3 0.01 0.12 -0.13 -0.04 1.80 1.76 2qbyA1 ARG 96 HG2 0.02 0.02 0.07 -0.04 1.67 1.75 2qbyA1 ARG 96 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 2qbyA1 ARG 96 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2qbyA1 ARG 96 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2qbyA1 GLN 97 H -0.04 0.03 -0.23 -0.55 8.47 7.68 2qbyA1 GLN 97 HA -0.02 0.11 0.32 -0.75 4.36 4.01 2qbyA1 GLN 97 HB2 -0.03 -0.09 0.09 -0.04 2.15 2.07 2qbyA1 GLN 97 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 2qbyA1 GLN 97 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 2qbyA1 GLN 97 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.27 2qbyA1 GLN 97 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2qbyA1 GLN 97 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2qbyA1 ILE 98 H -0.11 0.11 -0.71 -0.55 8.25 6.99 2qbyA1 ILE 98 HA -0.10 0.17 0.73 -0.75 4.18 4.22 2qbyA1 ILE 98 HB -0.27 -0.02 0.06 -0.04 1.89 1.62 2qbyA1 ILE 98 HG12 -0.13 0.17 -0.15 -0.04 1.49 1.34 2qbyA1 ILE 98 HG13 -0.16 -0.07 -0.17 -0.04 1.21 0.77 2qbyA1 ILE 98 HG23 -0.28 -0.08 -0.15 -0.04 0.93 0.37 2qbyA1 ILE 98 HD13 -0.09 0.04 -0.14 -0.04 0.88 0.65 2qbyA1 ASP 99 H -0.23 0.39 0.10 -0.55 8.40 8.11 2qbyA1 ASP 99 HA 0.03 -0.00 0.30 -0.75 4.63 4.21 2qbyA1 ASP 99 HB2 -0.02 0.19 -0.85 -0.04 2.71 1.99 2qbyA1 ASP 99 HB3 0.06 -0.05 0.19 -0.04 2.70 2.85 2qbyA1 THR 100 H -0.58 0.01 -0.37 -0.55 8.28 6.78 2qbyA1 THR 100 HA -0.42 0.15 0.43 -0.75 4.39 3.79 2qbyA1 THR 100 HB 0.02 0.26 0.21 -0.04 4.32 4.77 2qbyA1 THR 100 HG23 -0.06 0.07 -0.17 -0.04 1.22 1.02 2qbyA1 PRO 101 HA 0.05 0.06 0.28 -0.51 4.44 4.32 2qbyA1 PRO 101 HB2 0.11 0.00 0.03 -0.04 2.28 2.37 2qbyA1 PRO 101 HB3 0.20 0.03 0.09 -0.04 2.02 2.30 2qbyA1 PRO 101 HG2 0.17 0.05 0.11 -0.04 2.03 2.32 2qbyA1 PRO 101 HG3 0.18 0.07 0.11 -0.04 2.03 2.35 2qbyA1 PRO 101 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 2qbyA1 PRO 101 HD3 -0.90 0.23 0.17 -0.04 3.65 3.11 2qbyA1 TYR 102 H 0.10 0.11 -0.33 -0.55 8.29 7.62 2qbyA1 TYR 102 HA -0.07 0.03 0.35 -0.75 4.56 4.12 2qbyA1 TYR 102 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 2qbyA1 TYR 102 HB3 -0.04 0.00 0.06 -0.04 2.98 2.96 2qbyA1 TYR 102 HD2 -0.01 -0.09 -0.10 -0.04 7.15 6.91 2qbyA1 TYR 102 HE2 0.01 0.04 -0.18 -0.04 6.85 6.67 2qbyA1 ARG 103 H 0.05 0.12 -0.11 -0.55 8.46 7.96 2qbyA1 ARG 103 HA -0.02 0.05 0.24 -0.75 4.34 3.86 2qbyA1 ARG 103 HB2 -0.06 0.05 0.10 -0.04 1.90 1.95 2qbyA1 ARG 103 HB3 -0.10 -0.01 -0.05 -0.04 1.80 1.61 2qbyA1 ARG 103 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2qbyA1 ARG 103 HG3 0.06 -0.02 0.03 -0.04 1.67 1.70 2qbyA1 ARG 103 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 2qbyA1 ARG 103 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2qbyA1 VAL 104 H -0.23 0.37 -0.27 -0.55 8.24 7.57 2qbyA1 VAL 104 HA -0.15 0.01 0.35 -0.75 4.13 3.59 2qbyA1 VAL 104 HB -0.18 0.05 0.04 -0.04 2.12 1.99 2qbyA1 VAL 104 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.71 2qbyA1 VAL 104 HG23 -0.30 -0.02 -0.07 -0.04 0.95 0.52 2qbyA1 LEU 105 H -0.18 0.50 -0.08 -0.55 8.37 8.06 2qbyA1 LEU 105 HA -0.15 0.02 0.37 -0.75 4.35 3.83 2qbyA1 LEU 105 HB2 -0.32 0.07 -0.00 -0.04 1.64 1.35 2qbyA1 LEU 105 HB3 -0.29 0.00 -0.01 -0.04 1.64 1.31 2qbyA1 LEU 105 HG -0.19 0.09 0.08 -0.04 1.64 1.58 2qbyA1 LEU 105 HD13 -0.51 -0.05 -0.09 -0.04 0.93 0.24 2qbyA1 LEU 105 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.44 2qbyA1 ALA 106 H -0.21 0.37 -0.58 -0.55 8.40 7.43 2qbyA1 ALA 106 HA -0.25 0.10 0.43 -0.75 4.34 3.86 2qbyA1 ALA 106 HB3 -0.23 0.01 -0.06 -0.04 1.41 1.09 2qbyA1 ASP 107 H -0.12 0.43 -0.02 -0.55 8.40 8.14 2qbyA1 ASP 107 HA -0.08 0.15 0.73 -0.75 4.63 4.68 2qbyA1 ASP 107 HB2 -0.09 0.09 0.17 -0.04 2.71 2.84 2qbyA1 ASP 107 HB3 -0.07 -0.01 -0.02 -0.04 2.70 2.56 2qbyA1 LEU 108 H -0.10 0.48 0.07 -0.55 8.37 8.27 2qbyA1 LEU 108 HA -0.10 0.03 0.42 -0.75 4.35 3.96 2qbyA1 LEU 108 HB2 -0.10 0.06 0.10 -0.04 1.64 1.67 2qbyA1 LEU 108 HB3 -0.09 0.06 -0.16 -0.04 1.64 1.42 2qbyA1 LEU 108 HG -0.04 -0.02 0.00 -0.04 1.64 1.55 2qbyA1 LEU 108 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2qbyA1 LEU 108 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.79 2qbyA1 LEU 109 H -0.13 0.18 -0.88 -0.55 8.37 7.00 2qbyA1 LEU 109 HA -0.12 0.13 0.65 -0.75 4.35 4.25 2qbyA1 LEU 109 HB2 -0.15 0.12 0.00 -0.04 1.64 1.58 2qbyA1 LEU 109 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 2qbyA1 LEU 109 HG -0.12 -0.06 -0.16 -0.04 1.64 1.26 2qbyA1 LEU 109 HD13 -0.15 0.05 -0.08 -0.04 0.93 0.70 2qbyA1 LEU 109 HD23 -0.08 -0.03 -0.29 -0.04 0.89 0.46 2qbyA1 GLU 110 H -0.10 0.58 -0.39 -0.55 8.60 8.14 2qbyA1 GLU 110 HA -0.08 0.43 0.96 -0.75 4.29 4.85 2qbyA1 GLU 110 HB2 -0.08 0.13 0.19 -0.04 2.09 2.29 2qbyA1 GLU 110 HB3 -0.07 -0.00 0.24 -0.04 1.99 2.12 2qbyA1 GLU 110 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.21 2qbyA1 GLU 110 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 2qbyA1 SER 111 H -0.10 0.38 0.02 -0.55 8.46 8.21 2qbyA1 SER 111 HA -0.08 0.08 0.39 -0.75 4.49 4.13 2qbyA1 SER 111 HB2 -0.14 0.07 -0.01 -0.04 3.95 3.83 2qbyA1 SER 111 HB3 -0.11 -0.00 0.02 -0.04 3.93 3.80 2qbyA1 LEU 112 H -0.15 0.10 -0.49 -0.55 8.37 7.28 2qbyA1 LEU 112 HA -0.44 0.18 0.64 -0.75 4.35 3.97 2qbyA1 LEU 112 HB2 -0.21 -0.02 -0.02 -0.04 1.64 1.35 2qbyA1 LEU 112 HB3 -0.31 0.07 0.09 -0.04 1.64 1.46 2qbyA1 LEU 112 HG -1.02 0.06 -0.05 -0.04 1.64 0.59 2qbyA1 LEU 112 HD13 -0.33 0.06 -0.26 -0.04 0.93 0.36 2qbyA1 LEU 112 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.50 2qbyA1 ASP 113 H -0.06 0.27 -0.73 -0.55 8.40 7.33 2qbyA1 ASP 113 HA -0.02 0.06 0.20 -0.75 4.63 4.12 2qbyA1 ASP 113 HB2 0.06 0.25 0.14 -0.04 2.71 3.12 2qbyA1 ASP 113 HB3 0.02 -0.09 0.14 -0.04 2.70 2.74 2qbyA1 VAL 114 H -0.07 0.01 -0.42 -0.55 8.24 7.21 2qbyA1 VAL 114 HA -0.04 0.09 0.78 -0.75 4.13 4.21 2qbyA1 VAL 114 HB -0.08 0.30 0.08 -0.04 2.12 2.38 2qbyA1 VAL 114 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 2qbyA1 VAL 114 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.64 2qbyA1 LYS 115 H -0.05 0.13 0.14 -0.55 8.42 8.08 2qbyA1 LYS 115 HA -0.09 0.20 0.95 -0.75 4.32 4.63 2qbyA1 LYS 115 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 2qbyA1 LYS 115 HB3 -0.09 -0.03 -0.05 -0.04 1.79 1.58 2qbyA1 LYS 115 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 2qbyA1 LYS 115 HG3 -0.06 0.09 -0.20 -0.04 1.46 1.25 2qbyA1 LYS 115 HD2 -0.03 0.04 -0.09 -0.04 1.69 1.57 2qbyA1 LYS 115 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 2qbyA1 LYS 115 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.81 2qbyA1 LYS 115 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.83 2qbyA1 VAL 116 H -0.14 0.25 0.11 -0.55 8.24 7.92 2qbyA1 VAL 116 HA -0.09 0.18 0.86 -0.75 4.13 4.33 2qbyA1 VAL 116 HB -0.11 -0.05 -0.01 -0.04 2.12 1.91 2qbyA1 VAL 116 HG13 -0.13 0.04 -0.24 -0.04 0.97 0.60 2qbyA1 VAL 116 HG23 -0.16 0.06 -0.25 -0.04 0.95 0.57 2qbyA1 PRO 117 HA -0.28 0.05 0.51 -0.51 4.44 4.21 2qbyA1 PRO 117 HB2 0.02 0.22 0.01 -0.04 2.28 2.49 2qbyA1 PRO 117 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2qbyA1 PRO 117 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 2qbyA1 PRO 117 HG3 -0.05 0.05 0.02 -0.04 2.03 2.01 2qbyA1 PRO 117 HD2 -0.02 0.04 0.11 -0.04 3.68 3.77 2qbyA1 PRO 117 HD3 -0.06 0.24 0.14 -0.04 3.65 3.93 2qbyA1 PHE 118 H -0.18 0.10 0.17 -0.55 8.34 7.87 2qbyA1 PHE 118 HA 0.13 0.10 0.32 -0.75 4.62 4.42 2qbyA1 PHE 118 HB2 0.01 -0.04 0.08 -0.04 3.15 3.16 2qbyA1 PHE 118 HB3 0.02 -0.00 0.04 -0.04 3.06 3.08 2qbyA1 PHE 118 HD2 0.03 -0.01 0.05 -0.04 7.28 7.30 2qbyA1 PHE 118 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 2qbyA1 PHE 118 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2qbyA1 THR 119 H 0.14 0.14 -0.10 -0.55 8.28 7.91 2qbyA1 THR 119 HA -0.06 0.17 0.69 -0.75 4.39 4.44 2qbyA1 THR 119 HB -0.01 -0.01 0.04 -0.04 4.32 4.29 2qbyA1 THR 119 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2qbyA1 GLY 120 H -0.01 0.20 0.07 -0.55 8.43 8.15 2qbyA1 GLY 120 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 2qbyA1 GLY 120 HA3 0.04 0.23 0.82 -0.51 4.01 4.59 2qbyA1 LEU 121 H 0.14 0.13 -0.22 -0.55 8.37 7.88 2qbyA1 LEU 121 HA 0.07 0.19 0.74 -0.75 4.35 4.60 2qbyA1 LEU 121 HB2 0.22 0.04 -0.14 -0.04 1.64 1.72 2qbyA1 LEU 121 HB3 0.07 -0.07 -0.11 -0.04 1.64 1.49 2qbyA1 LEU 121 HG 0.06 -0.05 -0.29 -0.04 1.64 1.31 2qbyA1 LEU 121 HD13 0.00 0.06 -0.09 -0.04 0.93 0.86 2qbyA1 LEU 121 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2qbyA1 SER 122 H 0.09 0.19 0.04 -0.55 8.46 8.23 2qbyA1 SER 122 HA 0.16 0.17 0.77 -0.75 4.49 4.85 2qbyA1 SER 122 HB2 0.06 0.03 -0.04 -0.04 3.95 3.96 2qbyA1 SER 122 HB3 0.07 -0.07 -0.06 -0.04 3.93 3.84 2qbyA1 ILE 123 H 0.15 0.23 0.06 -0.55 8.25 8.14 2qbyA1 ILE 123 HA 0.01 0.11 0.26 -0.75 4.18 3.80 2qbyA1 ILE 123 HB 0.13 -0.04 0.09 -0.04 1.89 2.03 2qbyA1 ILE 123 HG12 0.08 0.04 -0.03 -0.04 1.49 1.55 2qbyA1 ILE 123 HG13 0.14 0.00 0.07 -0.04 1.21 1.38 2qbyA1 ILE 123 HG23 0.27 0.03 -0.15 -0.04 0.93 1.04 2qbyA1 ILE 123 HD13 0.15 0.01 0.02 -0.04 0.88 1.02 2qbyA1 ALA 124 H 0.12 0.08 -0.09 -0.55 8.40 7.97 2qbyA1 ALA 124 HA 0.21 0.04 0.39 -0.75 4.34 4.23 2qbyA1 ALA 124 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2qbyA1 GLU 125 H 0.07 0.39 0.09 -0.55 8.60 8.60 2qbyA1 GLU 125 HA 0.05 0.07 0.43 -0.75 4.29 4.09 2qbyA1 GLU 125 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 2qbyA1 GLU 125 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.94 2qbyA1 GLU 125 HG2 0.03 0.00 0.06 -0.04 2.34 2.40 2qbyA1 GLU 125 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2qbyA1 LEU 126 H 0.03 0.37 -0.78 -0.55 8.37 7.45 2qbyA1 LEU 126 HA -0.07 0.11 0.52 -0.75 4.35 4.16 2qbyA1 LEU 126 HB2 -0.07 -0.20 -0.31 -0.04 1.64 1.03 2qbyA1 LEU 126 HB3 -0.27 0.04 -0.07 -0.04 1.64 1.30 2qbyA1 LEU 126 HG -0.29 0.10 -0.15 -0.04 1.64 1.25 2qbyA1 LEU 126 HD13 -0.17 -0.00 -0.17 -0.04 0.93 0.55 2qbyA1 LEU 126 HD23 -0.46 -0.02 -0.17 -0.04 0.89 0.20 2qbyA1 TYR 127 H 0.08 0.50 0.03 -0.55 8.29 8.35 2qbyA1 TYR 127 HA -0.01 0.06 0.42 -0.75 4.56 4.28 2qbyA1 TYR 127 HB2 0.01 0.12 0.12 -0.04 3.06 3.27 2qbyA1 TYR 127 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 2qbyA1 TYR 127 HD2 0.02 0.06 -0.09 -0.04 7.15 7.10 2qbyA1 TYR 127 HE2 0.03 -0.02 -0.14 -0.04 6.85 6.68 2qbyA1 ARG 128 H 0.11 0.28 -0.29 -0.55 8.46 8.01 2qbyA1 ARG 128 HA 0.06 0.07 0.42 -0.75 4.34 4.14 2qbyA1 ARG 128 HB2 0.04 0.17 0.13 -0.04 1.90 2.19 2qbyA1 ARG 128 HB3 0.03 0.02 -0.00 -0.04 1.80 1.80 2qbyA1 ARG 128 HG2 0.05 0.00 0.02 -0.04 1.67 1.70 2qbyA1 ARG 128 HG3 0.08 0.23 0.09 -0.04 1.67 2.03 2qbyA1 ARG 128 HD2 0.05 -0.13 -0.02 -0.04 3.22 3.08 2qbyA1 ARG 128 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 2qbyA1 ARG 129 H 0.00 0.39 -0.22 -0.55 8.46 8.07 2qbyA1 ARG 129 HA -0.01 0.03 0.31 -0.75 4.34 3.91 2qbyA1 ARG 129 HB2 -0.05 0.11 0.07 -0.04 1.90 1.98 2qbyA1 ARG 129 HB3 -0.04 0.01 0.03 -0.04 1.80 1.75 2qbyA1 ARG 129 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.59 2qbyA1 ARG 129 HG3 -0.02 0.26 0.16 -0.04 1.67 2.02 2qbyA1 ARG 129 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.10 2qbyA1 ARG 129 HD3 -0.03 0.04 0.00 -0.04 3.22 3.18 2qbyA1 LEU 130 H -0.00 0.22 -0.66 -0.55 8.37 7.39 2qbyA1 LEU 130 HA -0.04 0.07 0.43 -0.75 4.35 4.05 2qbyA1 LEU 130 HB2 -0.07 0.10 0.06 -0.04 1.64 1.70 2qbyA1 LEU 130 HB3 0.05 0.11 0.09 -0.04 1.64 1.84 2qbyA1 LEU 130 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 2qbyA1 LEU 130 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 2qbyA1 LEU 130 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 2qbyA1 VAL 131 H 0.05 0.59 0.00 -0.55 8.24 8.33 2qbyA1 VAL 131 HA 0.04 0.06 0.47 -0.75 4.13 3.95 2qbyA1 VAL 131 HB 0.04 0.08 0.12 -0.04 2.12 2.31 2qbyA1 VAL 131 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2qbyA1 VAL 131 HG23 0.06 0.03 0.04 -0.04 0.95 1.03 2qbyA1 LYS 132 H 0.01 0.28 -0.49 -0.55 8.42 7.67 2qbyA1 LYS 132 HA 0.01 0.06 0.48 -0.75 4.32 4.12 2qbyA1 LYS 132 HB2 0.01 -0.04 0.03 -0.04 1.87 1.82 2qbyA1 LYS 132 HB3 -0.00 0.20 0.08 -0.04 1.79 2.02 2qbyA1 LYS 132 HG2 0.00 -0.05 -0.05 -0.04 1.46 1.32 2qbyA1 LYS 132 HG3 0.01 0.04 -0.25 -0.04 1.46 1.22 2qbyA1 LYS 132 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2qbyA1 LYS 132 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 2qbyA1 LYS 132 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 2qbyA1 LYS 132 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 2qbyA1 ALA 133 H -0.01 0.27 -0.20 -0.55 8.40 7.91 2qbyA1 ALA 133 HA -0.01 0.05 0.28 -0.75 4.34 3.90 2qbyA1 ALA 133 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2qbyA1 VAL 134 H -0.00 0.29 -0.39 -0.55 8.24 7.59 2qbyA1 VAL 134 HA 0.02 0.08 0.50 -0.75 4.13 3.98 2qbyA1 VAL 134 HB 0.03 0.07 0.08 -0.04 2.12 2.26 2qbyA1 VAL 134 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2qbyA1 VAL 134 HG23 -0.00 0.10 0.00 -0.04 0.95 1.01 2qbyA1 ARG 135 H 0.03 0.39 -0.04 -0.55 8.46 8.29 2qbyA1 ARG 135 HA 0.04 0.13 0.26 -0.75 4.34 4.01 2qbyA1 ARG 135 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.84 2qbyA1 ARG 135 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 2qbyA1 ARG 135 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 2qbyA1 ARG 135 HG3 0.03 0.34 0.21 -0.04 1.67 2.20 2qbyA1 ARG 135 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 2qbyA1 ARG 135 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 2qbyA1 ASP 136 H 0.06 0.16 -0.91 -0.55 8.40 7.16 2qbyA1 ASP 136 HA 0.04 0.09 0.80 -0.75 4.63 4.80 2qbyA1 ASP 136 HB2 0.05 0.21 0.02 -0.04 2.71 2.95 2qbyA1 ASP 136 HB3 0.05 -0.10 0.06 -0.04 2.70 2.68 2qbyA1 TYR 137 H 0.15 0.68 -0.19 -0.55 8.29 8.38 2qbyA1 TYR 137 HA -0.01 -0.00 0.77 -0.75 4.56 4.56 2qbyA1 TYR 137 HB2 -0.02 0.41 0.28 -0.04 3.06 3.70 2qbyA1 TYR 137 HB3 -0.01 0.04 0.18 -0.04 2.98 3.14 2qbyA1 TYR 137 HD2 -0.02 0.17 0.02 -0.04 7.15 7.27 2qbyA1 TYR 137 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 2qbyA1 GLY 138 H -0.32 0.10 0.16 -0.55 8.43 7.83 2qbyA1 GLY 138 HA2 -0.04 0.21 0.48 -0.51 4.01 4.15 2qbyA1 GLY 138 HA3 -0.10 -0.04 0.28 -0.51 4.01 3.63 2qbyA1 SER 139 H -0.46 0.10 -0.27 -0.55 8.46 7.28 2qbyA1 SER 139 HA -0.06 0.14 0.80 -0.75 4.49 4.61 2qbyA1 SER 139 HB2 -0.28 -0.04 -0.06 -0.04 3.95 3.53 2qbyA1 SER 139 HB3 -0.56 -0.01 0.04 -0.04 3.93 3.36 2qbyA1 GLN 140 H 0.05 0.14 0.04 -0.55 8.47 8.15 2qbyA1 GLN 140 HA 0.08 0.26 0.51 -0.75 4.36 4.45 2qbyA1 GLN 140 HB2 0.12 -0.01 0.08 -0.04 2.15 2.30 2qbyA1 GLN 140 HB3 0.13 -0.03 -0.12 -0.04 2.02 1.95 2qbyA1 GLN 140 HG2 0.05 0.07 -0.07 -0.04 2.40 2.41 2qbyA1 GLN 140 HG3 0.06 -0.15 -0.30 -0.04 2.39 1.96 2qbyA1 GLN 140 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 2qbyA1 GLN 140 HE22 0.03 0.01 -0.06 -0.04 7.69 7.64 2qbyA1 VAL 141 H 0.04 0.28 0.32 -0.55 8.24 8.33 2qbyA1 VAL 141 HA -0.02 0.30 1.12 -0.75 4.13 4.78 2qbyA1 VAL 141 HB 0.09 0.06 -0.13 -0.04 2.12 2.10 2qbyA1 VAL 141 HG13 -0.01 0.01 0.06 -0.04 0.97 0.98 2qbyA1 VAL 141 HG23 -0.12 -0.05 -0.32 -0.04 0.95 0.42 2qbyA1 VAL 142 H -0.08 0.69 0.37 -0.55 8.24 8.67 2qbyA1 VAL 142 HA -0.09 0.30 1.13 -0.75 4.13 4.72 2qbyA1 VAL 142 HB 0.06 -0.02 0.17 -0.04 2.12 2.30 2qbyA1 VAL 142 HG13 0.06 -0.04 -0.33 -0.04 0.97 0.62 2qbyA1 VAL 142 HG23 0.16 0.01 -0.12 -0.04 0.95 0.96 2qbyA1 ILE 143 H -0.25 0.81 0.41 -0.55 8.25 8.66 2qbyA1 ILE 143 HA -0.02 0.11 1.03 -0.75 4.18 4.54 2qbyA1 ILE 143 HB 0.02 -0.09 0.10 -0.04 1.89 1.88 2qbyA1 ILE 143 HG12 -0.18 0.01 -0.23 -0.04 1.49 1.06 2qbyA1 ILE 143 HG13 -0.59 0.11 -0.02 -0.04 1.21 0.67 2qbyA1 ILE 143 HG23 0.06 0.00 -0.06 -0.04 0.93 0.90 2qbyA1 ILE 143 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 2qbyA1 VAL 144 H 0.07 0.69 0.35 -0.55 8.24 8.80 2qbyA1 VAL 144 HA 0.11 0.17 0.93 -0.75 4.13 4.60 2qbyA1 VAL 144 HB 0.21 -0.12 0.22 -0.04 2.12 2.38 2qbyA1 VAL 144 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.01 2qbyA1 VAL 144 HG23 0.13 0.04 -0.18 -0.04 0.95 0.89 2qbyA1 LEU 145 H 0.09 0.73 0.36 -0.55 8.37 9.01 2qbyA1 LEU 145 HA -0.04 0.36 1.18 -0.75 4.35 5.10 2qbyA1 LEU 145 HB2 0.10 -0.03 0.22 -0.04 1.64 1.90 2qbyA1 LEU 145 HB3 0.07 -0.09 0.04 -0.04 1.64 1.62 2qbyA1 LEU 145 HG 0.17 0.03 -0.43 -0.04 1.64 1.37 2qbyA1 LEU 145 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 2qbyA1 LEU 145 HD23 0.05 0.06 -0.06 -0.04 0.89 0.91 2qbyA1 ASP 146 H -0.14 0.62 0.35 -0.55 8.40 8.68 2qbyA1 ASP 146 HA 0.01 0.09 0.59 -0.75 4.63 4.57 2qbyA1 ASP 146 HB2 0.02 0.10 0.01 -0.04 2.71 2.80 2qbyA1 ASP 146 HB3 -0.02 -0.11 0.09 -0.04 2.70 2.62 2qbyA1 GLU 147 H -0.04 0.46 0.40 -0.55 8.60 8.87 2qbyA1 GLU 147 HA -0.08 0.04 0.51 -0.75 4.29 4.01 2qbyA1 GLU 147 HB2 -0.01 0.04 -0.35 -0.04 2.09 1.72 2qbyA1 GLU 147 HB3 -0.02 -0.11 0.29 -0.04 1.99 2.12 2qbyA1 GLU 147 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2qbyA1 GLU 147 HG3 -0.02 0.03 0.03 -0.04 2.34 2.35 2qbyA1 ILE 148 H -0.07 0.38 -0.14 -0.55 8.25 7.87 2qbyA1 ILE 148 HA 0.03 0.02 0.14 -0.75 4.18 3.63 2qbyA1 ILE 148 HB -0.00 0.05 -0.12 -0.04 1.89 1.77 2qbyA1 ILE 148 HG12 -0.16 0.04 -0.13 -0.04 1.49 1.20 2qbyA1 ILE 148 HG13 -0.63 -0.05 -0.21 -0.04 1.21 0.28 2qbyA1 ILE 148 HG23 0.08 0.07 -0.05 -0.04 0.93 0.99 2qbyA1 ILE 148 HD13 0.25 0.03 -0.15 -0.04 0.88 0.97 2qbyA1 ASP 149 H -0.30 -0.03 -0.58 -0.55 8.40 6.95 2qbyA1 ASP 149 HA -0.33 0.05 0.35 -0.75 4.63 3.95 2qbyA1 ASP 149 HB2 -0.10 -0.02 0.12 -0.04 2.71 2.68 2qbyA1 ASP 149 HB3 -0.07 0.09 0.00 -0.04 2.70 2.69 2qbyA1 ALA 150 H -0.02 0.28 0.01 -0.55 8.40 8.12 2qbyA1 ALA 150 HA 0.06 0.02 0.38 -0.75 4.34 4.06 2qbyA1 ALA 150 HB3 0.07 0.00 0.02 -0.04 1.41 1.46 2qbyA1 PHE 151 H 0.18 0.14 -0.32 -0.55 8.34 7.79 2qbyA1 PHE 151 HA 0.19 0.13 0.12 -0.75 4.62 4.30 2qbyA1 PHE 151 HB2 -0.00 0.01 -0.05 -0.04 3.15 3.06 2qbyA1 PHE 151 HB3 0.00 -0.00 -0.01 -0.04 3.06 3.01 2qbyA1 PHE 151 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.21 2qbyA1 PHE 151 HE2 -0.82 0.03 -0.04 -0.04 7.38 6.51 2qbyA1 PHE 151 HZ -0.23 -0.09 0.01 -0.04 7.32 6.98 2qbyA1 VAL 152 H 0.07 0.41 -0.43 -0.55 8.24 7.75 2qbyA1 VAL 152 HA -0.07 0.21 0.58 -0.75 4.13 4.10 2qbyA1 VAL 152 HB 0.14 0.03 -0.10 -0.04 2.12 2.15 2qbyA1 VAL 152 HG13 0.39 -0.01 -0.22 -0.04 0.97 1.09 2qbyA1 VAL 152 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.94 2qbyA1 LYS 153 H 0.08 0.51 0.06 -0.55 8.42 8.51 2qbyA1 LYS 153 HA 0.06 -0.02 0.50 -0.75 4.32 4.11 2qbyA1 LYS 153 HB2 0.05 -0.09 0.07 -0.04 1.87 1.87 2qbyA1 LYS 153 HB3 0.08 0.24 0.34 -0.04 1.79 2.41 2qbyA1 LYS 153 HG2 0.03 0.07 -0.08 -0.04 1.46 1.43 2qbyA1 LYS 153 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 2qbyA1 LYS 153 HD2 0.03 -0.07 -0.00 -0.04 1.69 1.61 2qbyA1 LYS 153 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 2qbyA1 LYS 153 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 2qbyA1 LYS 153 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2qbyA1 LYS 154 H 0.07 0.25 0.08 -0.55 8.42 8.27 2qbyA1 LYS 154 HA -0.07 0.19 0.64 -0.75 4.32 4.33 2qbyA1 LYS 154 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.87 2qbyA1 LYS 154 HB3 -0.13 0.01 0.18 -0.04 1.79 1.81 2qbyA1 LYS 154 HG2 -0.09 -0.01 0.07 -0.04 1.46 1.38 2qbyA1 LYS 154 HG3 -0.20 -0.00 0.10 -0.04 1.46 1.31 2qbyA1 LYS 154 HD2 -0.04 0.04 -0.06 -0.04 1.69 1.59 2qbyA1 LYS 154 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 2qbyA1 LYS 154 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 2qbyA1 LYS 154 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.87 2qbyA1 TYR 155 H 0.07 0.33 -1.13 -0.55 8.29 7.02 2qbyA1 TYR 155 HA 0.03 0.04 0.13 -0.75 4.56 4.00 2qbyA1 TYR 155 HB2 -0.25 0.24 -0.14 -0.04 3.06 2.86 2qbyA1 TYR 155 HB3 -0.15 -0.27 0.20 -0.04 2.98 2.73 2qbyA1 TYR 155 HD2 0.29 -0.10 -0.15 -0.04 7.15 7.15 2qbyA1 TYR 155 HE2 0.14 -0.04 -0.04 -0.04 6.85 6.87 2qbyA1 ASN 156 H 0.08 0.04 0.13 -0.55 8.53 8.24 2qbyA1 ASN 156 HA 0.00 0.30 0.84 -0.75 4.76 5.15 2qbyA1 ASN 156 HB2 -0.00 -0.23 0.19 -0.04 2.88 2.80 2qbyA1 ASN 156 HB3 0.03 0.11 0.09 -0.04 2.79 2.98 2qbyA1 ASN 156 HD21 0.10 0.01 0.04 -0.04 7.03 7.13 2qbyA1 ASN 156 HD22 0.06 0.07 0.04 -0.04 7.74 7.87 2qbyA1 ASP 157 H -0.02 0.21 0.24 -0.55 8.40 8.29 2qbyA1 ASP 157 HA -0.01 0.15 0.62 -0.75 4.63 4.63 2qbyA1 ASP 157 HB2 -0.03 0.11 0.22 -0.04 2.71 2.97 2qbyA1 ASP 157 HB3 -0.04 -0.05 0.12 -0.04 2.70 2.70 2qbyA1 ASP 158 H -0.02 0.06 -0.15 -0.55 8.40 7.74 2qbyA1 ASP 158 HA -0.00 0.02 0.23 -0.75 4.63 4.12 2qbyA1 ASP 158 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 2qbyA1 ASP 158 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 2qbyA1 ILE 159 H -0.02 0.21 -0.27 -0.55 8.25 7.62 2qbyA1 ILE 159 HA 0.18 0.01 0.21 -0.75 4.18 3.82 2qbyA1 ILE 159 HB -0.08 0.11 -0.01 -0.04 1.89 1.87 2qbyA1 ILE 159 HG12 0.16 0.01 0.01 -0.04 1.49 1.63 2qbyA1 ILE 159 HG13 0.18 -0.06 0.03 -0.04 1.21 1.32 2qbyA1 ILE 159 HG23 0.16 0.01 -0.15 -0.04 0.93 0.90 2qbyA1 ILE 159 HD13 -0.31 0.00 0.03 -0.04 0.88 0.56 2qbyA1 LEU 160 H -0.00 0.58 -0.33 -0.55 8.37 8.06 2qbyA1 LEU 160 HA -0.07 0.10 0.45 -0.75 4.35 4.07 2qbyA1 LEU 160 HB2 -0.00 0.13 0.12 -0.04 1.64 1.85 2qbyA1 LEU 160 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.47 2qbyA1 LEU 160 HG 0.03 -0.01 -0.05 -0.04 1.64 1.58 2qbyA1 LEU 160 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 2qbyA1 LEU 160 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 2qbyA1 TYR 161 H 0.08 0.18 0.00 -0.55 8.29 8.01 2qbyA1 TYR 161 HA -0.08 0.01 0.40 -0.75 4.56 4.13 2qbyA1 TYR 161 HB2 -0.07 -0.03 0.12 -0.04 3.06 3.03 2qbyA1 TYR 161 HB3 -0.09 0.06 0.12 -0.04 2.98 3.03 2qbyA1 TYR 161 HD2 -0.08 -0.04 -0.06 -0.04 7.15 6.93 2qbyA1 TYR 161 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 2qbyA1 LYS 162 H -0.01 0.55 -0.27 -0.55 8.42 8.14 2qbyA1 LYS 162 HA -0.19 0.02 0.16 -0.75 4.32 3.56 2qbyA1 LYS 162 HB2 -0.34 0.05 -0.12 -0.04 1.87 1.42 2qbyA1 LYS 162 HB3 -0.96 0.01 -0.02 -0.04 1.79 0.79 2qbyA1 LYS 162 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.32 2qbyA1 LYS 162 HG3 -0.33 -0.07 -0.13 -0.04 1.46 0.89 2qbyA1 LYS 162 HD2 -0.32 0.04 -0.04 -0.04 1.69 1.33 2qbyA1 LYS 162 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.52 2qbyA1 LYS 162 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2qbyA1 LYS 162 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.77 2qbyA1 LEU 163 H -0.07 0.30 -0.56 -0.55 8.37 7.49 2qbyA1 LEU 163 HA 0.08 0.10 0.71 -0.75 4.35 4.48 2qbyA1 LEU 163 HB2 -0.15 0.07 0.20 -0.04 1.64 1.72 2qbyA1 LEU 163 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 2qbyA1 LEU 163 HG 0.19 0.12 0.04 -0.04 1.64 1.94 2qbyA1 LEU 163 HD13 0.07 -0.05 -0.11 -0.04 0.93 0.80 2qbyA1 LEU 163 HD23 0.22 -0.01 -0.04 -0.04 0.89 1.02 2qbyA1 SER 164 H -0.19 0.65 0.05 -0.55 8.46 8.42 2qbyA1 SER 164 HA -0.14 0.09 0.60 -0.75 4.49 4.28 2qbyA1 SER 164 HB2 -0.18 0.02 0.04 -0.04 3.95 3.79 2qbyA1 SER 164 HB3 -0.35 -0.00 0.25 -0.04 3.93 3.78 2qbyA1 ARG 165 H -0.40 0.81 0.14 -0.55 8.46 8.46 2qbyA1 ARG 165 HA -0.20 0.00 0.27 -0.75 4.34 3.65 2qbyA1 ARG 165 HB2 -0.64 -0.03 0.06 -0.04 1.90 1.25 2qbyA1 ARG 165 HB3 -0.22 0.07 -0.06 -0.04 1.80 1.54 2qbyA1 ARG 165 HG2 -0.09 0.04 0.01 -0.04 1.67 1.58 2qbyA1 ARG 165 HG3 -0.15 -0.01 0.04 -0.04 1.67 1.50 2qbyA1 ARG 165 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2qbyA1 ARG 165 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2qbyA1 ILE 166 H -0.05 0.09 -1.32 -0.55 8.25 6.42 2qbyA1 ILE 166 HA 0.00 0.06 0.29 -0.75 4.18 3.78 2qbyA1 ILE 166 HB 0.08 0.05 0.11 -0.04 1.89 2.09 2qbyA1 ILE 166 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.45 2qbyA1 ILE 166 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 2qbyA1 ILE 166 HG23 0.10 -0.00 -0.21 -0.04 0.93 0.77 2qbyA1 ILE 166 HD13 0.25 -0.05 -0.02 -0.04 0.88 1.01 2qbyA1 ASN 167 H 0.10 0.30 0.08 -0.55 8.53 8.46 2qbyA1 ASN 167 HA 0.05 0.21 0.67 -0.75 4.76 4.94 2qbyA1 ASN 167 HB2 0.07 -0.10 0.23 -0.04 2.88 3.03 2qbyA1 ASN 167 HB3 0.17 0.01 0.20 -0.04 2.79 3.13 2qbyA1 ASN 167 HD21 0.07 -0.01 0.03 -0.04 7.03 7.07 2qbyA1 ASN 167 HD22 0.06 -0.18 0.19 -0.04 7.74 7.76 2qbyA1 SER 168 H 0.00 0.20 -0.42 -0.55 8.46 7.70 2qbyA1 SER 168 HA 0.01 0.07 0.28 -0.75 4.49 4.08 2qbyA1 SER 168 HB2 -0.03 -0.04 -0.03 -0.04 3.95 3.81 2qbyA1 SER 168 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.86 2qbyA1 GLU 169 H -0.02 0.57 -0.12 -0.55 8.60 8.48 2qbyA1 GLU 169 HA -0.01 0.04 0.51 -0.75 4.29 4.07 2qbyA1 GLU 169 HB2 -0.02 0.11 0.12 -0.04 2.09 2.26 2qbyA1 GLU 169 HB3 -0.01 -0.09 0.15 -0.04 1.99 2.00 2qbyA1 GLU 169 HG2 -0.06 0.09 0.11 -0.04 2.34 2.44 2qbyA1 GLU 169 HG3 -0.03 -0.11 0.03 -0.04 2.34 2.19 2qbyA1 VAL 170 H 0.01 0.30 -0.56 -0.55 8.24 7.45 2qbyA1 VAL 170 HA 0.01 -0.01 0.08 -0.75 4.13 3.45 2qbyA1 VAL 170 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2qbyA1 VAL 170 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2qbyA1 VAL 170 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.80 2qbyA1 ASN 171 H 0.01 0.05 -0.02 -0.55 8.53 8.03 2qbyA1 ASN 171 HA 0.02 0.20 0.37 -0.75 4.76 4.60 2qbyA1 ASN 171 HB2 0.01 0.00 0.11 -0.04 2.88 2.97 2qbyA1 ASN 171 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 2qbyA1 ASN 171 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2qbyA1 ASN 171 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2qbyA1 LYS 174 HA 0.03 -0.08 0.38 -0.75 4.32 3.90 2qbyA1 LYS 174 HB2 0.03 -0.08 0.05 -0.04 1.87 1.83 2qbyA1 LYS 174 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 2qbyA1 LYS 174 HG2 0.03 0.10 0.27 -0.04 1.46 1.82 2qbyA1 LYS 174 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.38 2qbyA1 LYS 174 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2qbyA1 LYS 174 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2qbyA1 LYS 174 HE2 0.02 0.09 0.05 -0.04 2.99 3.10 2qbyA1 LYS 174 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 2qbyA1 ILE 175 H 0.01 0.08 0.21 -0.55 8.25 8.00 2qbyA1 ILE 175 HA -0.05 0.16 1.05 -0.75 4.18 4.58 2qbyA1 ILE 175 HB -0.33 0.02 0.14 -0.04 1.89 1.68 2qbyA1 ILE 175 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 2qbyA1 ILE 175 HG13 -0.79 -0.06 -0.29 -0.04 1.21 0.02 2qbyA1 ILE 175 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.78 2qbyA1 ILE 175 HD13 0.11 0.00 -0.02 -0.04 0.88 0.94 2qbyA1 SER 176 H -0.22 0.69 0.48 -0.55 8.46 8.86 2qbyA1 SER 176 HA -0.03 0.15 0.92 -0.75 4.49 4.77 2qbyA1 SER 176 HB2 0.01 0.01 -0.17 -0.04 3.95 3.76 2qbyA1 SER 176 HB3 0.02 -0.04 -0.12 -0.04 3.93 3.75 2qbyA1 PHE 177 H 0.21 0.19 0.24 -0.55 8.34 8.43 2qbyA1 PHE 177 HA 0.06 0.27 1.10 -0.75 4.62 5.30 2qbyA1 PHE 177 HB2 0.07 0.01 0.10 -0.04 3.15 3.29 2qbyA1 PHE 177 HB3 0.08 -0.04 0.03 -0.04 3.06 3.08 2qbyA1 PHE 177 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 2qbyA1 PHE 177 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2qbyA1 PHE 177 HZ 0.03 0.05 -0.03 -0.04 7.32 7.33 2qbyA1 ILE 178 H 0.22 0.62 0.38 -0.55 8.25 8.93 2qbyA1 ILE 178 HA 0.16 0.28 0.89 -0.75 4.18 4.76 2qbyA1 ILE 178 HB 0.10 -0.11 0.12 -0.04 1.89 1.96 2qbyA1 ILE 178 HG12 0.10 0.12 -0.06 -0.04 1.49 1.61 2qbyA1 ILE 178 HG13 0.10 -0.05 -0.63 -0.04 1.21 0.59 2qbyA1 ILE 178 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 2qbyA1 ILE 178 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 2qbyA1 GLY 179 H 0.17 0.66 0.32 -0.55 8.43 9.04 2qbyA1 GLY 179 HA2 0.10 0.18 1.02 -0.51 4.01 4.80 2qbyA1 GLY 179 HA3 0.22 0.03 0.37 -0.51 4.01 4.12 2qbyA1 ILE 180 H -0.02 0.48 0.34 -0.55 8.25 8.51 2qbyA1 ILE 180 HA -0.21 0.48 1.14 -0.75 4.18 4.84 2qbyA1 ILE 180 HB -0.05 -0.28 0.25 -0.04 1.89 1.78 2qbyA1 ILE 180 HG12 -0.09 0.09 -0.27 -0.04 1.49 1.17 2qbyA1 ILE 180 HG13 -0.00 0.02 -0.36 -0.04 1.21 0.82 2qbyA1 ILE 180 HG23 -0.17 0.02 -0.06 -0.04 0.93 0.67 2qbyA1 ILE 180 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 2qbyA1 THR 181 H -0.23 0.72 0.35 -0.55 8.28 8.57 2qbyA1 THR 181 HA -0.17 -0.03 0.96 -0.75 4.39 4.40 2qbyA1 THR 181 HB -0.38 -0.01 -0.07 -0.04 4.32 3.82 2qbyA1 THR 181 HG23 -0.08 0.05 -0.14 -0.04 1.22 1.00 2qbyA1 ASN 182 H -0.08 -0.02 0.22 -0.55 8.53 8.10 2qbyA1 ASN 182 HA -0.00 0.53 1.23 -0.75 4.76 5.76 2qbyA1 ASN 182 HB2 -0.02 -0.05 0.08 -0.04 2.88 2.85 2qbyA1 ASN 182 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 2qbyA1 ASN 182 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 2qbyA1 ASN 182 HD22 -0.01 -0.03 -0.14 -0.04 7.74 7.52 2qbyA1 ASP 183 H 0.05 0.01 0.18 -0.55 8.40 8.09 2qbyA1 ASP 183 HA 0.08 0.32 1.09 -0.75 4.63 5.38 2qbyA1 ASP 183 HB2 0.06 -0.05 0.09 -0.04 2.71 2.77 2qbyA1 ASP 183 HB3 0.04 0.13 -0.04 -0.04 2.70 2.79 2qbyA1 VAL 184 H 0.07 0.25 0.14 -0.55 8.24 8.16 2qbyA1 VAL 184 HA -0.14 0.12 0.40 -0.75 4.13 3.76 2qbyA1 VAL 184 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 2qbyA1 VAL 184 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 2qbyA1 VAL 184 HG23 0.07 0.03 0.03 -0.04 0.95 1.03 2qbyA1 LYS 185 H 0.05 0.07 -0.23 -0.55 8.42 7.75 2qbyA1 LYS 185 HA 0.01 0.11 0.28 -0.75 4.32 3.97 2qbyA1 LYS 185 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 2qbyA1 LYS 185 HB3 0.07 -0.02 -0.04 -0.04 1.79 1.76 2qbyA1 LYS 185 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 2qbyA1 LYS 185 HG3 0.01 0.03 0.05 -0.04 1.46 1.52 2qbyA1 LYS 185 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2qbyA1 LYS 185 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2qbyA1 LYS 185 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2qbyA1 LYS 185 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2qbyA1 PHE 186 H 0.19 0.37 -0.60 -0.55 8.34 7.75 2qbyA1 PHE 186 HA 0.01 0.11 0.40 -0.75 4.62 4.39 2qbyA1 PHE 186 HB2 0.05 -0.10 0.06 -0.04 3.15 3.12 2qbyA1 PHE 186 HB3 0.10 0.12 0.05 -0.04 3.06 3.30 2qbyA1 PHE 186 HD2 0.22 0.04 -0.14 -0.04 7.28 7.36 2qbyA1 PHE 186 HE2 0.16 0.07 -0.16 -0.04 7.38 7.41 2qbyA1 PHE 186 HZ 0.06 0.05 -0.17 -0.04 7.32 7.21 2qbyA1 VAL 187 H 0.05 0.32 -0.07 -0.55 8.24 7.99 2qbyA1 VAL 187 HA -0.33 0.04 0.39 -0.75 4.13 3.47 2qbyA1 VAL 187 HB -0.11 0.17 0.10 -0.04 2.12 2.23 2qbyA1 VAL 187 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 2qbyA1 VAL 187 HG23 -0.14 -0.01 -0.00 -0.04 0.95 0.76 2qbyA1 ASP 188 H -0.12 0.22 -0.67 -0.55 8.40 7.28 2qbyA1 ASP 188 HA -0.12 0.09 0.37 -0.75 4.63 4.22 2qbyA1 ASP 188 HB2 -0.06 0.29 0.09 -0.04 2.71 2.99 2qbyA1 ASP 188 HB3 -0.07 -0.03 0.00 -0.04 2.70 2.56 2qbyA1 LEU 189 H -0.32 0.48 -0.21 -0.55 8.37 7.77 2qbyA1 LEU 189 HA -0.14 0.07 0.45 -0.75 4.35 3.98 2qbyA1 LEU 189 HB2 -0.53 0.14 0.09 -0.04 1.64 1.30 2qbyA1 LEU 189 HB3 -0.18 -0.07 0.12 -0.04 1.64 1.48 2qbyA1 LEU 189 HG -0.07 0.02 0.04 -0.04 1.64 1.59 2qbyA1 LEU 189 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.98 2qbyA1 LEU 189 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.80 2qbyA1 LEU 190 H -0.27 0.35 -0.68 -0.55 8.37 7.21 2qbyA1 LEU 190 HA -0.18 0.04 0.41 -0.75 4.35 3.86 2qbyA1 LEU 190 HB2 -0.23 0.13 0.11 -0.04 1.64 1.62 2qbyA1 LEU 190 HB3 -0.19 -0.16 -0.12 -0.04 1.64 1.13 2qbyA1 LEU 190 HG -0.50 0.08 -0.07 -0.04 1.64 1.12 2qbyA1 LEU 190 HD13 -0.46 0.01 -0.07 -0.04 0.93 0.36 2qbyA1 LEU 190 HD23 -0.37 -0.02 -0.24 -0.04 0.89 0.21 2qbyA1 ASP 191 H -0.11 0.34 -0.22 -0.55 8.40 7.86 2qbyA1 ASP 191 HA -0.08 0.06 0.31 -0.75 4.63 4.17 2qbyA1 ASP 191 HB2 -0.08 -0.04 0.17 -0.04 2.71 2.73 2qbyA1 ASP 191 HB3 -0.07 -0.04 0.02 -0.04 2.70 2.57 2qbyA1 PRO 192 HA -0.02 0.16 0.20 -0.51 4.44 4.27 2qbyA1 PRO 192 HB2 0.15 -0.10 0.11 -0.04 2.28 2.40 2qbyA1 PRO 192 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 2qbyA1 PRO 192 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.01 2qbyA1 PRO 192 HG3 -0.12 0.09 0.08 -0.04 2.03 2.03 2qbyA1 PRO 192 HD2 -0.05 0.03 -0.14 -0.04 3.68 3.48 2qbyA1 PRO 192 HD3 -0.08 0.11 0.14 -0.04 3.65 3.79 2qbyA1 ARG 193 H 0.09 0.18 0.14 -0.55 8.46 8.32 2qbyA1 ARG 193 HA -0.01 0.11 0.50 -0.75 4.34 4.19 2qbyA1 ARG 193 HB2 0.03 -0.00 0.04 -0.04 1.90 1.93 2qbyA1 ARG 193 HB3 -0.01 0.05 0.09 -0.04 1.80 1.90 2qbyA1 ARG 193 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 2qbyA1 ARG 193 HG3 0.05 -0.05 0.08 -0.04 1.67 1.71 2qbyA1 ARG 193 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 2qbyA1 ARG 193 HD3 0.00 0.05 -0.01 -0.04 3.22 3.23 2qbyA1 VAL 194 H 0.02 -0.06 -1.05 -0.55 8.24 6.60 2qbyA1 VAL 194 HA -0.05 0.08 0.19 -0.75 4.13 3.59 2qbyA1 VAL 194 HB -0.04 0.05 -0.14 -0.04 2.12 1.94 2qbyA1 VAL 194 HG13 -0.10 0.02 -0.24 -0.04 0.97 0.62 2qbyA1 VAL 194 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.79 2qbyA1 LYS 195 H -0.09 0.51 -0.24 -0.55 8.42 8.05 2qbyA1 LYS 195 HA -0.20 0.06 0.66 -0.75 4.32 4.08 2qbyA1 LYS 195 HB2 -0.18 0.07 0.12 -0.04 1.87 1.85 2qbyA1 LYS 195 HB3 -0.11 0.10 0.10 -0.04 1.79 1.84 2qbyA1 LYS 195 HG2 -0.13 -0.02 -0.16 -0.04 1.46 1.11 2qbyA1 LYS 195 HG3 -0.25 -0.08 0.05 -0.04 1.46 1.14 2qbyA1 LYS 195 HD2 -0.17 0.18 0.02 -0.04 1.69 1.67 2qbyA1 LYS 195 HD3 -0.11 0.05 -0.03 -0.04 1.68 1.55 2qbyA1 LYS 195 HE2 -0.08 0.00 -0.06 -0.04 2.99 2.81 2qbyA1 LYS 195 HE3 -0.13 -0.06 -0.04 -0.04 2.99 2.72 2qbyA1 SER 196 H -0.05 0.15 -0.10 -0.55 8.46 7.91 2qbyA1 SER 196 HA -0.03 0.07 0.32 -0.75 4.49 4.09 2qbyA1 SER 196 HB2 -0.02 -0.08 0.17 -0.04 3.95 3.98 2qbyA1 SER 196 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.90 2qbyA1 SER 197 H -0.03 0.46 -0.41 -0.55 8.46 7.93 2qbyA1 SER 197 HA 0.01 0.17 0.66 -0.75 4.49 4.57 2qbyA1 SER 197 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 2qbyA1 SER 197 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.80 2qbyA1 LEU 198 H -0.04 0.20 -0.35 -0.55 8.37 7.63 2qbyA1 LEU 198 HA 0.07 0.22 0.97 -0.75 4.35 4.86 2qbyA1 LEU 198 HB2 -0.05 0.25 0.09 -0.04 1.64 1.89 2qbyA1 LEU 198 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.42 2qbyA1 LEU 198 HG 0.06 -0.04 -0.05 -0.04 1.64 1.56 2qbyA1 LEU 198 HD13 0.35 -0.05 -0.06 -0.04 0.93 1.13 2qbyA1 LEU 198 HD23 0.19 0.04 -0.10 -0.04 0.89 0.97 2qbyA1 SER 199 H -0.06 0.63 0.10 -0.55 8.46 8.58 2qbyA1 SER 199 HA 0.09 0.08 0.35 -0.75 4.49 4.26 2qbyA1 SER 199 HB2 -0.06 0.17 0.05 -0.04 3.95 4.07 2qbyA1 SER 199 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 2qbyA1 GLU 200 H 0.05 -0.01 -1.14 -0.55 8.60 6.96 2qbyA1 GLU 200 HA 0.05 -0.02 0.39 -0.75 4.29 3.96 2qbyA1 GLU 200 HB2 0.08 0.24 0.06 -0.04 2.09 2.43 2qbyA1 GLU 200 HB3 0.07 -0.06 -0.02 -0.04 1.99 1.93 2qbyA1 GLU 200 HG2 0.04 -0.04 0.06 -0.04 2.34 2.35 2qbyA1 GLU 200 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 2qbyA1 GLU 201 H 0.11 0.64 0.02 -0.55 8.60 8.83 2qbyA1 GLU 201 HA 0.09 0.12 0.78 -0.75 4.29 4.52 2qbyA1 GLU 201 HB2 0.10 0.03 -0.00 -0.04 2.09 2.18 2qbyA1 GLU 201 HB3 0.09 -0.08 0.00 -0.04 1.99 1.96 2qbyA1 GLU 201 HG2 0.07 -0.07 -0.48 -0.04 2.34 1.82 2qbyA1 GLU 201 HG3 0.07 0.05 -0.11 -0.04 2.34 2.32 2qbyA1 GLU 202 H 0.12 0.20 0.02 -0.55 8.60 8.40 2qbyA1 GLU 202 HA 0.27 0.26 1.05 -0.75 4.29 5.11 2qbyA1 GLU 202 HB2 0.23 0.05 -0.15 -0.04 2.09 2.18 2qbyA1 GLU 202 HB3 0.18 -0.00 0.14 -0.04 1.99 2.26 2qbyA1 GLU 202 HG2 0.46 -0.01 -0.16 -0.04 2.34 2.58 2qbyA1 GLU 202 HG3 0.63 0.00 0.01 -0.04 2.34 2.94 2qbyA1 ILE 203 H 0.11 0.18 0.11 -0.55 8.25 8.09 2qbyA1 ILE 203 HA 0.04 0.17 0.87 -0.75 4.18 4.51 2qbyA1 ILE 203 HB 0.18 -0.06 -0.13 -0.04 1.89 1.84 2qbyA1 ILE 203 HG12 0.09 0.01 -0.15 -0.04 1.49 1.41 2qbyA1 ILE 203 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.19 2qbyA1 ILE 203 HG23 0.07 0.01 0.03 -0.04 0.93 1.00 2qbyA1 ILE 203 HD13 0.14 0.01 -0.11 -0.04 0.88 0.87 2qbyA1 ILE 204 H -0.03 0.19 0.21 -0.55 8.25 8.07 2qbyA1 ILE 204 HA -0.38 0.35 1.08 -0.75 4.18 4.47 2qbyA1 ILE 204 HB -0.26 -0.02 0.04 -0.04 1.89 1.60 2qbyA1 ILE 204 HG12 -0.06 -0.02 0.13 -0.04 1.49 1.51 2qbyA1 ILE 204 HG13 -0.07 0.00 -0.16 -0.04 1.21 0.95 2qbyA1 ILE 204 HG23 -0.34 0.02 -0.16 -0.04 0.93 0.41 2qbyA1 ILE 204 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 2qbyA1 PHE 205 H 0.04 0.48 0.25 -0.55 8.34 8.55 2qbyA1 PHE 205 HA -0.13 0.19 0.89 -0.75 4.62 4.82 2qbyA1 PHE 205 HB2 -0.11 -0.03 0.07 -0.04 3.15 3.04 2qbyA1 PHE 205 HB3 -0.13 0.05 0.02 -0.04 3.06 2.96 2qbyA1 PHE 205 HD2 -0.08 0.01 -0.54 -0.04 7.28 6.64 2qbyA1 PHE 205 HE2 -0.01 -0.00 -0.36 -0.04 7.38 6.98 2qbyA1 PHE 205 HZ 0.01 0.02 -0.16 -0.04 7.32 7.15 2qbyA1 PRO 206 HA -0.03 0.02 0.48 -0.51 4.44 4.40 2qbyA1 PRO 206 HB2 -0.10 0.08 0.02 -0.04 2.28 2.24 2qbyA1 PRO 206 HB3 -0.04 0.00 0.11 -0.04 2.02 2.05 2qbyA1 PRO 206 HG2 -0.08 0.01 0.08 -0.04 2.03 1.99 2qbyA1 PRO 206 HG3 -0.05 0.01 0.02 -0.04 2.03 1.96 2qbyA1 PRO 206 HD2 -0.19 0.07 0.21 -0.04 3.68 3.73 2qbyA1 PRO 206 HD3 -0.11 0.38 -0.14 -0.04 3.65 3.75 2qbyA1 PRO 207 HA -0.08 0.07 0.50 -0.51 4.44 4.42 2qbyA1 PRO 207 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 2qbyA1 PRO 207 HB3 0.05 0.12 -0.11 -0.04 2.02 2.04 2qbyA1 PRO 207 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 2qbyA1 PRO 207 HG3 0.06 -0.00 0.07 -0.04 2.03 2.12 2qbyA1 PRO 207 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 2qbyA1 PRO 207 HD3 0.01 0.08 0.24 -0.04 3.65 3.94 2qbyA1 TYR 208 H 0.12 0.40 0.24 -0.55 8.29 8.50 2qbyA1 TYR 208 HA -0.04 0.09 0.48 -0.75 4.56 4.34 2qbyA1 TYR 208 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 2qbyA1 TYR 208 HB3 -0.08 -0.10 -0.01 -0.04 2.98 2.75 2qbyA1 TYR 208 HD2 -0.03 0.04 0.06 -0.04 7.15 7.18 2qbyA1 TYR 208 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 2qbyA1 ASN 209 H 0.04 0.08 0.18 -0.55 8.53 8.28 2qbyA1 ASN 209 HA 0.01 0.23 0.68 -0.75 4.76 4.93 2qbyA1 ASN 209 HB2 -0.03 0.04 0.19 -0.04 2.88 3.03 2qbyA1 ASN 209 HB3 -0.03 -0.26 0.08 -0.04 2.79 2.55 2qbyA1 ASN 209 HD21 -0.00 0.08 0.04 -0.04 7.03 7.10 2qbyA1 ASN 209 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.74 2qbyA1 ALA 210 H -0.01 0.23 0.15 -0.55 8.40 8.24 2qbyA1 ALA 210 HA -0.01 0.17 0.40 -0.75 4.34 4.14 2qbyA1 ALA 210 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2qbyA1 GLU 211 H -0.03 0.11 -0.10 -0.55 8.60 8.04 2qbyA1 GLU 211 HA -0.03 0.11 0.36 -0.75 4.29 3.98 2qbyA1 GLU 211 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.06 2qbyA1 GLU 211 HB3 -0.02 0.07 -0.07 -0.04 1.99 1.93 2qbyA1 GLU 211 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 2qbyA1 GLU 211 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 2qbyA1 GLU 212 H -0.11 -0.02 -0.29 -0.55 8.60 7.64 2qbyA1 GLU 212 HA -0.63 0.06 0.43 -0.75 4.29 3.40 2qbyA1 GLU 212 HB2 -0.07 0.07 0.17 -0.04 2.09 2.22 2qbyA1 GLU 212 HB3 -0.32 0.11 0.03 -0.04 1.99 1.76 2qbyA1 GLU 212 HG2 -0.47 0.04 0.05 -0.04 2.34 1.93 2qbyA1 GLU 212 HG3 -0.12 -0.09 0.11 -0.04 2.34 2.20 2qbyA1 LEU 213 H -0.09 0.73 -0.28 -0.55 8.37 8.19 2qbyA1 LEU 213 HA -0.20 0.01 0.26 -0.75 4.35 3.67 2qbyA1 LEU 213 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2qbyA1 LEU 213 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 2qbyA1 LEU 213 HG 0.03 0.08 -0.24 -0.04 1.64 1.47 2qbyA1 LEU 213 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.60 2qbyA1 LEU 213 HD23 -0.14 0.01 -0.18 -0.04 0.89 0.54 2qbyA1 GLU 214 H -0.07 0.33 -0.45 -0.55 8.60 7.86 2qbyA1 GLU 214 HA -0.05 0.08 0.55 -0.75 4.29 4.12 2qbyA1 GLU 214 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 2qbyA1 GLU 214 HB3 -0.03 -0.06 -0.03 -0.04 1.99 1.82 2qbyA1 GLU 214 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 2qbyA1 GLU 214 HG3 -0.04 0.26 -0.02 -0.04 2.34 2.50 2qbyA1 ASP 215 H -0.03 0.46 -0.00 -0.55 8.40 8.28 2qbyA1 ASP 215 HA 0.01 0.00 0.43 -0.75 4.63 4.32 2qbyA1 ASP 215 HB2 0.10 0.18 0.22 -0.04 2.71 3.17 2qbyA1 ASP 215 HB3 0.15 -0.02 -0.06 -0.04 2.70 2.74 2qbyA1 ILE 216 H -0.07 0.45 -0.22 -0.55 8.25 7.86 2qbyA1 ILE 216 HA -0.03 0.03 0.28 -0.75 4.18 3.71 2qbyA1 ILE 216 HB -0.16 0.07 -0.02 -0.04 1.89 1.74 2qbyA1 ILE 216 HG12 -0.05 -0.09 -0.01 -0.04 1.49 1.30 2qbyA1 ILE 216 HG13 -0.25 0.20 -0.10 -0.04 1.21 1.02 2qbyA1 ILE 216 HG23 -0.13 -0.00 -0.06 -0.04 0.93 0.69 2qbyA1 ILE 216 HD13 -0.55 -0.01 -0.08 -0.04 0.88 0.20 2qbyA1 LEU 217 H -0.06 0.31 -0.41 -0.55 8.37 7.67 2qbyA1 LEU 217 HA -0.02 0.09 0.49 -0.75 4.35 4.16 2qbyA1 LEU 217 HB2 -0.05 0.12 0.22 -0.04 1.64 1.89 2qbyA1 LEU 217 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.45 2qbyA1 LEU 217 HG -0.05 0.08 0.01 -0.04 1.64 1.64 2qbyA1 LEU 217 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2qbyA1 LEU 217 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 2qbyA1 THR 218 H -0.04 0.65 -0.00 -0.55 8.28 8.34 2qbyA1 THR 218 HA -0.06 0.02 0.47 -0.75 4.39 4.06 2qbyA1 THR 218 HB -0.03 0.07 0.10 -0.04 4.32 4.42 2qbyA1 THR 218 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 2qbyA1 LYS 219 H -0.03 0.53 -0.19 -0.55 8.42 8.19 2qbyA1 LYS 219 HA -0.03 0.04 0.37 -0.75 4.32 3.94 2qbyA1 LYS 219 HB2 -0.02 0.07 0.10 -0.04 1.87 1.99 2qbyA1 LYS 219 HB3 -0.02 0.08 0.01 -0.04 1.79 1.81 2qbyA1 LYS 219 HG2 -0.03 0.01 0.10 -0.04 1.46 1.50 2qbyA1 LYS 219 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 2qbyA1 LYS 219 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 2qbyA1 LYS 219 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.68 2qbyA1 LYS 219 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2qbyA1 LYS 219 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2qbyA1 ARG 220 H -0.02 0.24 -0.51 -0.55 8.46 7.62 2qbyA1 ARG 220 HA -0.06 0.14 0.81 -0.75 4.34 4.48 2qbyA1 ARG 220 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 2qbyA1 ARG 220 HB3 0.01 0.14 0.14 -0.04 1.80 2.05 2qbyA1 ARG 220 HG2 0.06 0.01 0.00 -0.04 1.67 1.69 2qbyA1 ARG 220 HG3 0.01 -0.12 -0.19 -0.04 1.67 1.33 2qbyA1 ARG 220 HD2 0.00 -0.05 0.01 -0.04 3.22 3.15 2qbyA1 ARG 220 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2qbyA1 ALA 221 H -0.02 0.29 -0.14 -0.55 8.40 7.99 2qbyA1 ALA 221 HA 0.24 0.05 0.53 -0.75 4.34 4.41 2qbyA1 ALA 221 HB3 -0.16 0.02 0.10 -0.04 1.41 1.33 2qbyA1 GLN 222 H -0.04 0.35 -0.16 -0.55 8.47 8.08 2qbyA1 GLN 222 HA -0.01 0.11 0.34 -0.75 4.36 4.04 2qbyA1 GLN 222 HB2 -0.06 0.06 -0.01 -0.04 2.15 2.09 2qbyA1 GLN 222 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2qbyA1 GLN 222 HG2 -0.05 -0.05 0.00 -0.04 2.40 2.26 2qbyA1 GLN 222 HG3 -0.05 0.40 0.13 -0.04 2.39 2.83 2qbyA1 GLN 222 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2qbyA1 GLN 222 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.56 2qbyA1 MET 223 H -0.11 0.13 -0.71 -0.55 8.47 7.23 2qbyA1 MET 223 HA -0.27 0.19 0.84 -0.75 4.52 4.52 2qbyA1 MET 223 HB2 -0.67 0.12 0.04 -0.04 2.15 1.60 2qbyA1 MET 223 HB3 -1.90 -0.05 0.06 -0.04 2.03 0.10 2qbyA1 MET 223 HG2 -0.27 0.03 -0.08 -0.04 2.63 2.27 2qbyA1 MET 223 HG3 -0.50 -0.04 0.02 -0.04 2.56 2.01 2qbyA1 MET 223 HE3 -0.30 -0.01 0.03 -0.04 2.10 1.78 2qbyA1 ALA 224 H 0.09 0.14 -0.31 -0.55 8.40 7.77 2qbyA1 ALA 224 HA 0.11 0.19 0.59 -0.75 4.34 4.48 2qbyA1 ALA 224 HB3 0.16 -0.02 0.08 -0.04 1.41 1.59 2qbyA1 PHE 225 H 0.60 0.44 0.15 -0.55 8.34 8.98 2qbyA1 PHE 225 HA 0.19 0.03 0.49 -0.75 4.62 4.58 2qbyA1 PHE 225 HB2 0.01 0.10 0.08 -0.04 3.15 3.30 2qbyA1 PHE 225 HB3 -0.04 -0.17 0.16 -0.04 3.06 2.97 2qbyA1 PHE 225 HD2 -0.04 0.11 0.06 -0.04 7.28 7.36 2qbyA1 PHE 225 HE2 -0.00 -0.00 -0.07 -0.04 7.38 7.26 2qbyA1 PHE 225 HZ 0.13 0.01 -0.15 -0.04 7.32 7.26 2qbyA1 LYS 226 H 0.20 0.05 0.02 -0.55 8.42 8.13 2qbyA1 LYS 226 HA 0.07 0.21 0.74 -0.75 4.32 4.59 2qbyA1 LYS 226 HB2 0.04 0.04 -0.01 -0.04 1.87 1.89 2qbyA1 LYS 226 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 2qbyA1 LYS 226 HG2 0.06 0.05 -0.48 -0.04 1.46 1.04 2qbyA1 LYS 226 HG3 0.04 -0.07 -0.89 -0.04 1.46 0.49 2qbyA1 LYS 226 HD2 0.01 0.16 -0.14 -0.04 1.69 1.68 2qbyA1 LYS 226 HD3 0.02 -0.11 -0.07 -0.04 1.68 1.48 2qbyA1 LYS 226 HE2 0.03 -0.11 -0.07 -0.04 2.99 2.80 2qbyA1 LYS 226 HE3 0.04 0.67 0.09 -0.04 2.99 3.75 2qbyA1 PRO 227 HA 0.01 0.14 0.32 -0.51 4.44 4.40 2qbyA1 PRO 227 HB2 0.01 -0.26 0.21 -0.04 2.28 2.20 2qbyA1 PRO 227 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2qbyA1 PRO 227 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2qbyA1 PRO 227 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 2qbyA1 PRO 227 HD2 0.02 0.13 -0.01 -0.04 3.68 3.78 2qbyA1 PRO 227 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 2qbyA1 GLY 228 H 0.00 0.15 0.06 -0.55 8.43 8.09 2qbyA1 GLY 228 HA2 -0.02 0.13 0.66 -0.51 4.01 4.27 2qbyA1 GLY 228 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.86 2qbyA1 VAL 229 H 0.01 0.61 -0.73 -0.55 8.24 7.58 2qbyA1 VAL 229 HA 0.01 0.24 0.61 -0.75 4.13 4.24 2qbyA1 VAL 229 HB 0.09 -0.10 -0.08 -0.04 2.12 1.99 2qbyA1 VAL 229 HG13 0.09 0.08 -0.16 -0.04 0.97 0.95 2qbyA1 VAL 229 HG23 0.01 0.08 -0.07 -0.04 0.95 0.94 2qbyA1 LEU 230 H -0.06 0.13 -0.29 -0.55 8.37 7.61 2qbyA1 LEU 230 HA -0.08 0.17 0.86 -0.75 4.35 4.55 2qbyA1 LEU 230 HB2 -0.42 0.04 -0.27 -0.04 1.64 0.95 2qbyA1 LEU 230 HB3 -0.37 0.01 0.04 -0.04 1.64 1.28 2qbyA1 LEU 230 HG -0.26 -0.00 -0.10 -0.04 1.64 1.23 2qbyA1 LEU 230 HD13 -1.45 0.01 -0.09 -0.04 0.93 -0.65 2qbyA1 LEU 230 HD23 -0.21 0.01 -0.30 -0.04 0.89 0.35 2qbyA1 PRO 231 HA -0.04 0.09 0.45 -0.51 4.44 4.43 2qbyA1 PRO 231 HB2 -0.03 -0.29 0.02 -0.04 2.28 1.94 2qbyA1 PRO 231 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2qbyA1 PRO 231 HG2 -0.01 0.07 0.12 -0.04 2.03 2.18 2qbyA1 PRO 231 HG3 -0.01 0.12 0.09 -0.04 2.03 2.18 2qbyA1 PRO 231 HD2 -0.03 0.05 0.17 -0.04 3.68 3.84 2qbyA1 PRO 231 HD3 -0.02 0.28 0.08 -0.04 3.65 3.95 2qbyA1 ASP 232 H -0.04 0.21 0.20 -0.55 8.40 8.22 2qbyA1 ASP 232 HA -0.06 0.14 0.51 -0.75 4.63 4.47 2qbyA1 ASP 232 HB2 -0.03 -0.02 0.18 -0.04 2.71 2.80 2qbyA1 ASP 232 HB3 -0.03 0.01 0.00 -0.04 2.70 2.64 2qbyA1 ASN 233 H -0.03 0.12 -0.18 -0.55 8.53 7.89 2qbyA1 ASN 233 HA -0.02 0.06 0.24 -0.75 4.76 4.28 2qbyA1 ASN 233 HB2 -0.02 0.01 0.09 -0.04 2.88 2.93 2qbyA1 ASN 233 HB3 -0.02 0.02 -0.05 -0.04 2.79 2.70 2qbyA1 ASN 233 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 2qbyA1 ASN 233 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2qbyA1 VAL 234 H -0.04 0.25 -0.46 -0.55 8.24 7.44 2qbyA1 VAL 234 HA -0.03 -0.02 0.40 -0.75 4.13 3.72 2qbyA1 VAL 234 HB -0.07 0.31 -0.01 -0.04 2.12 2.31 2qbyA1 VAL 234 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.67 2qbyA1 VAL 234 HG23 -0.01 -0.04 -0.13 -0.04 0.95 0.73 2qbyA1 ILE 235 H -0.06 0.47 -0.16 -0.55 8.25 7.95 2qbyA1 ILE 235 HA -0.06 0.07 0.35 -0.75 4.18 3.79 2qbyA1 ILE 235 HB -0.07 0.13 0.17 -0.04 1.89 2.08 2qbyA1 ILE 235 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 2qbyA1 ILE 235 HG13 -0.14 -0.00 -0.08 -0.04 1.21 0.95 2qbyA1 ILE 235 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2qbyA1 ILE 235 HD13 -0.14 0.01 -0.08 -0.04 0.88 0.62 2qbyA1 LYS 236 H -0.04 0.40 -0.07 -0.55 8.42 8.16 2qbyA1 LYS 236 HA -0.03 0.05 0.39 -0.75 4.32 3.97 2qbyA1 LYS 236 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 2qbyA1 LYS 236 HB3 -0.02 0.07 0.04 -0.04 1.79 1.83 2qbyA1 LYS 236 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.28 2qbyA1 LYS 236 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2qbyA1 LYS 236 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2qbyA1 LYS 236 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2qbyA1 LYS 236 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2qbyA1 LYS 236 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2qbyA1 LEU 237 H -0.04 0.34 -0.34 -0.55 8.37 7.79 2qbyA1 LEU 237 HA -0.04 0.07 0.64 -0.75 4.35 4.27 2qbyA1 LEU 237 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 2qbyA1 LEU 237 HB3 -0.11 -0.01 -0.02 -0.04 1.64 1.46 2qbyA1 LEU 237 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2qbyA1 LEU 237 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2qbyA1 LEU 237 HD23 -0.01 0.09 -0.07 -0.04 0.89 0.86 2qbyA1 CYS 238 H -0.06 0.63 0.04 -0.55 8.50 8.55 2qbyA1 CYS 238 HA -0.07 -0.01 0.44 -0.75 4.58 4.19 2qbyA1 CYS 238 HB2 -0.04 0.32 0.22 -0.04 2.97 3.42 2qbyA1 CYS 238 HB3 -0.03 0.07 0.00 -0.04 2.97 2.97 2qbyA1 ALA 239 H -0.04 0.52 -0.42 -0.55 8.40 7.91 2qbyA1 ALA 239 HA -0.03 0.05 0.42 -0.75 4.34 4.02 2qbyA1 ALA 239 HB3 -0.04 0.05 -0.05 -0.04 1.41 1.33 2qbyA1 ALA 240 H -0.03 0.43 -0.09 -0.55 8.40 8.16 2qbyA1 ALA 240 HA -0.01 -0.06 0.36 -0.75 4.34 3.88 2qbyA1 ALA 240 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 2qbyA1 LEU 241 H -0.03 0.68 -0.34 -0.55 8.37 8.12 2qbyA1 LEU 241 HA -0.00 0.06 0.56 -0.75 4.35 4.21 2qbyA1 LEU 241 HB2 -0.05 0.17 0.13 -0.04 1.64 1.84 2qbyA1 LEU 241 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 2qbyA1 LEU 241 HG -0.14 0.07 -0.07 -0.04 1.64 1.46 2qbyA1 LEU 241 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.57 2qbyA1 LEU 241 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2qbyA1 ALA 242 H -0.01 0.42 -0.11 -0.55 8.40 8.16 2qbyA1 ALA 242 HA 0.03 0.06 0.33 -0.75 4.34 4.00 2qbyA1 ALA 242 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2qbyA1 ALA 243 H 0.01 0.61 -0.17 -0.55 8.40 8.30 2qbyA1 ALA 243 HA 0.03 -0.02 0.44 -0.75 4.34 4.03 2qbyA1 ALA 243 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2qbyA1 ARG 244 H 0.01 0.44 -0.62 -0.55 8.46 7.73 2qbyA1 ARG 244 HA -0.02 0.04 0.53 -0.75 4.34 4.14 2qbyA1 ARG 244 HB2 0.01 0.21 0.19 -0.04 1.90 2.27 2qbyA1 ARG 244 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2qbyA1 ARG 244 HG2 -0.00 -0.05 0.08 -0.04 1.67 1.65 2qbyA1 ARG 244 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2qbyA1 ARG 244 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2qbyA1 ARG 244 HD3 -0.03 -0.02 0.25 -0.04 3.22 3.39 2qbyA1 GLU 245 H 0.03 0.25 -0.36 -0.55 8.60 7.98 2qbyA1 GLU 245 HA 0.06 0.20 0.91 -0.75 4.29 4.71 2qbyA1 GLU 245 HB2 0.07 -0.03 0.19 -0.04 2.09 2.28 2qbyA1 GLU 245 HB3 0.12 -0.01 0.17 -0.04 1.99 2.24 2qbyA1 GLU 245 HG2 0.05 0.05 -0.29 -0.04 2.34 2.10 2qbyA1 GLU 245 HG3 0.05 0.03 -0.05 -0.04 2.34 2.33 2qbyA1 HIS 246 H -0.11 0.25 -0.33 -0.55 8.41 7.67 2qbyA1 HIS 246 HA 0.03 0.03 0.29 -0.75 4.63 4.23 2qbyA1 HIS 246 HB2 0.03 0.25 0.01 -0.04 3.26 3.51 2qbyA1 HIS 246 HB3 0.03 -0.08 0.24 -0.04 3.20 3.35 2qbyA1 HIS 246 HD2 0.03 -0.04 0.05 -0.04 6.97 6.96 2qbyA1 HIS 246 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 2qbyA1 GLY 247 H 0.04 0.27 -0.04 -0.55 8.43 8.15 2qbyA1 GLY 247 HA2 0.07 0.01 0.24 -0.51 4.01 3.82 2qbyA1 GLY 247 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 2qbyA1 ASP 248 H 0.10 0.26 -0.40 -0.55 8.40 7.80 2qbyA1 ASP 248 HA 0.13 0.14 0.49 -0.75 4.63 4.64 2qbyA1 ASP 248 HB2 0.10 0.25 0.15 -0.04 2.71 3.16 2qbyA1 ASP 248 HB3 0.07 -0.08 0.17 -0.04 2.70 2.82 2qbyA1 ALA 249 H 0.17 0.49 0.44 -0.55 8.40 8.96 2qbyA1 ALA 249 HA -0.02 0.09 0.48 -0.75 4.34 4.14 2qbyA1 ALA 249 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 2qbyA1 ARG 250 H 0.06 0.06 -0.01 -0.55 8.46 8.03 2qbyA1 ARG 250 HA 0.03 0.22 0.54 -0.75 4.34 4.37 2qbyA1 ARG 250 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 2qbyA1 ARG 250 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 2qbyA1 ARG 250 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.60 2qbyA1 ARG 250 HG3 0.03 0.07 0.10 -0.04 1.67 1.82 2qbyA1 ARG 250 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 2qbyA1 ARG 250 HD3 0.02 0.06 0.02 -0.04 3.22 3.28 2qbyA1 ARG 251 H 0.04 0.10 -0.26 -0.55 8.46 7.79 2qbyA1 ARG 251 HA 0.03 0.07 0.54 -0.75 4.34 4.23 2qbyA1 ARG 251 HB2 0.04 0.11 0.15 -0.04 1.90 2.15 2qbyA1 ARG 251 HB3 0.03 0.02 -0.02 -0.04 1.80 1.78 2qbyA1 ARG 251 HG2 0.03 -0.01 0.05 -0.04 1.67 1.71 2qbyA1 ARG 251 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 2qbyA1 ARG 251 HD2 0.06 0.12 0.11 -0.04 3.22 3.47 2qbyA1 ARG 251 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 2qbyA1 ALA 252 H 0.02 0.39 -0.09 -0.55 8.40 8.18 2qbyA1 ALA 252 HA 0.00 0.06 0.28 -0.75 4.34 3.93 2qbyA1 ALA 252 HB3 -0.02 0.04 0.04 -0.04 1.41 1.42 2qbyA1 LEU 253 H 0.02 0.11 -0.91 -0.55 8.37 7.04 2qbyA1 LEU 253 HA 0.03 0.10 0.60 -0.75 4.35 4.33 2qbyA1 LEU 253 HB2 0.02 0.02 0.14 -0.04 1.64 1.77 2qbyA1 LEU 253 HB3 0.03 0.11 -0.02 -0.04 1.64 1.71 2qbyA1 LEU 253 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 2qbyA1 LEU 253 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2qbyA1 LEU 253 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2qbyA1 ASP 254 H 0.03 0.52 0.15 -0.55 8.40 8.54 2qbyA1 ASP 254 HA 0.03 0.04 0.57 -0.75 4.63 4.52 2qbyA1 ASP 254 HB2 0.03 0.01 0.26 -0.04 2.71 2.96 2qbyA1 ASP 254 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2qbyA1 LEU 255 H 0.03 0.52 0.02 -0.55 8.37 8.39 2qbyA1 LEU 255 HA 0.03 -0.05 0.33 -0.75 4.35 3.91 2qbyA1 LEU 255 HB2 0.02 0.21 -0.03 -0.04 1.64 1.79 2qbyA1 LEU 255 HB3 0.01 0.08 -0.11 -0.04 1.64 1.58 2qbyA1 LEU 255 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 2qbyA1 LEU 255 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2qbyA1 LEU 255 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2qbyA1 LEU 256 H 0.06 0.28 -0.74 -0.55 8.37 7.42 2qbyA1 LEU 256 HA 0.10 -0.03 0.47 -0.75 4.35 4.14 2qbyA1 LEU 256 HB2 0.06 0.09 0.10 -0.04 1.64 1.86 2qbyA1 LEU 256 HB3 0.12 0.18 0.18 -0.04 1.64 2.09 2qbyA1 LEU 256 HG 0.33 -0.07 -0.12 -0.04 1.64 1.74 2qbyA1 LEU 256 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 2qbyA1 LEU 256 HD23 0.29 0.01 -0.07 -0.04 0.89 1.07 2qbyA1 ARG 257 H 0.10 0.75 0.19 -0.55 8.46 8.95 2qbyA1 ARG 257 HA 0.25 0.01 0.36 -0.75 4.34 4.21 2qbyA1 ARG 257 HB2 0.02 0.13 0.15 -0.04 1.90 2.15 2qbyA1 ARG 257 HB3 0.03 -0.03 0.22 -0.04 1.80 1.97 2qbyA1 ARG 257 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.32 2qbyA1 ARG 257 HG3 -0.20 -0.03 0.02 -0.04 1.67 1.42 2qbyA1 ARG 257 HD2 -0.15 -0.07 -0.11 -0.04 3.22 2.85 2qbyA1 ARG 257 HD3 -0.09 0.09 -0.19 -0.04 3.22 2.99 2qbyA1 VAL 258 H 0.07 0.68 -0.03 -0.55 8.24 8.41 2qbyA1 VAL 258 HA 0.05 -0.01 0.35 -0.75 4.13 3.77 2qbyA1 VAL 258 HB 0.04 0.10 -0.00 -0.04 2.12 2.22 2qbyA1 VAL 258 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2qbyA1 VAL 258 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 2qbyA1 SER 259 H 0.06 0.42 -0.20 -0.55 8.46 8.20 2qbyA1 SER 259 HA 0.04 -0.04 0.37 -0.75 4.49 4.11 2qbyA1 SER 259 HB2 0.08 0.45 0.36 -0.04 3.95 4.79 2qbyA1 SER 259 HB3 0.11 0.06 -0.01 -0.04 3.93 4.04 2qbyA1 GLY 260 H 0.12 0.59 -0.40 -0.55 8.43 8.20 2qbyA1 GLY 260 HA2 -0.20 0.02 0.46 -0.51 4.01 3.78 2qbyA1 GLY 260 HA3 -0.33 0.06 0.26 -0.51 4.01 3.48 2qbyA1 GLU 261 H 0.12 0.55 0.16 -0.55 8.60 8.88 2qbyA1 GLU 261 HA 0.06 0.01 0.40 -0.75 4.29 4.00 2qbyA1 GLU 261 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 2qbyA1 GLU 261 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 2qbyA1 GLU 261 HG2 0.15 -0.04 -0.00 -0.04 2.34 2.41 2qbyA1 GLU 261 HG3 0.15 0.24 -0.08 -0.04 2.34 2.61 2qbyA1 ILE 262 H -0.08 0.82 -0.23 -0.55 8.25 8.22 2qbyA1 ILE 262 HA -0.07 0.01 0.45 -0.75 4.18 3.81 2qbyA1 ILE 262 HB -0.08 0.15 0.07 -0.04 1.89 1.99 2qbyA1 ILE 262 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 2qbyA1 ILE 262 HG13 0.01 -0.01 -0.08 -0.04 1.21 1.09 2qbyA1 ILE 262 HG23 -0.18 -0.00 -0.18 -0.04 0.93 0.52 2qbyA1 ILE 262 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 2qbyA1 ALA 263 H -0.44 0.54 -0.05 -0.55 8.40 7.90 2qbyA1 ALA 263 HA -0.96 -0.03 0.54 -0.75 4.34 3.14 2qbyA1 ALA 263 HB3 -0.65 0.03 0.27 -0.04 1.41 1.03 2qbyA1 GLU 264 H -0.19 0.06 -1.13 -0.55 8.60 6.79 2qbyA1 GLU 264 HA -0.10 0.18 0.75 -0.75 4.29 4.37 2qbyA1 GLU 264 HB2 -0.12 0.18 0.07 -0.04 2.09 2.19 2qbyA1 GLU 264 HB3 -0.05 0.14 0.17 -0.04 1.99 2.21 2qbyA1 GLU 264 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.19 2qbyA1 GLU 264 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 2qbyA1 ARG 265 H -0.07 0.36 0.14 -0.55 8.46 8.34 2qbyA1 ARG 265 HA -0.02 0.08 0.55 -0.75 4.34 4.19 2qbyA1 ARG 265 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2qbyA1 ARG 265 HB3 -0.01 0.00 0.14 -0.04 1.80 1.89 2qbyA1 ARG 265 HG2 -0.04 0.10 0.29 -0.04 1.67 1.97 2qbyA1 ARG 265 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.64 2qbyA1 ARG 265 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2qbyA1 ARG 265 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2qbyA1 MET 266 H -0.06 0.36 -0.27 -0.55 8.47 7.95 2qbyA1 MET 266 HA 0.03 0.12 0.69 -0.75 4.52 4.60 2qbyA1 MET 266 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 2qbyA1 MET 266 HB3 0.13 -0.04 0.13 -0.04 2.03 2.21 2qbyA1 MET 266 HG2 0.06 0.02 -0.02 -0.04 2.63 2.65 2qbyA1 MET 266 HG3 0.08 0.05 0.01 -0.04 2.56 2.66 2qbyA1 MET 266 HE3 0.08 -0.01 -0.02 -0.04 2.10 2.10 2qbyA1 LYS 267 H -0.01 0.20 -0.99 -0.55 8.42 7.05 2qbyA1 LYS 267 HA -0.02 0.16 0.33 -0.75 4.32 4.05 2qbyA1 LYS 267 HB2 0.01 -0.05 -0.06 -0.04 1.87 1.73 2qbyA1 LYS 267 HB3 0.00 -0.05 0.10 -0.04 1.79 1.79 2qbyA1 LYS 267 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 2qbyA1 LYS 267 HG3 -0.00 0.14 -0.02 -0.04 1.46 1.54 2qbyA1 LYS 267 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2qbyA1 LYS 267 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2qbyA1 LYS 267 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2qbyA1 LYS 267 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 2qbyA1 ASP 268 H -0.02 0.48 0.04 -0.55 8.40 8.35 2qbyA1 ASP 268 HA 0.01 0.04 0.35 -0.75 4.63 4.28 2qbyA1 ASP 268 HB2 0.04 -0.15 0.17 -0.04 2.71 2.73 2qbyA1 ASP 268 HB3 0.05 0.13 0.14 -0.04 2.70 2.98 2qbyA1 THR 269 H 0.01 0.10 0.08 -0.55 8.28 7.91 2qbyA1 THR 269 HA -0.03 0.32 0.91 -0.75 4.39 4.84 2qbyA1 THR 269 HB -0.01 0.02 0.03 -0.04 4.32 4.31 2qbyA1 THR 269 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 2qbyA1 LYS 270 H 0.03 0.33 -0.31 -0.55 8.42 7.91 2qbyA1 LYS 270 HA 0.02 0.21 0.55 -0.75 4.32 4.35 2qbyA1 LYS 270 HB2 0.02 0.07 -0.03 -0.04 1.87 1.89 2qbyA1 LYS 270 HB3 0.06 -0.09 -0.06 -0.04 1.79 1.66 2qbyA1 LYS 270 HG2 0.05 -0.31 0.25 -0.04 1.46 1.41 2qbyA1 LYS 270 HG3 0.02 0.09 0.09 -0.04 1.46 1.61 2qbyA1 LYS 270 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2qbyA1 LYS 270 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 2qbyA1 LYS 270 HE2 0.02 0.39 0.12 -0.04 2.99 3.49 2qbyA1 LYS 270 HE3 0.00 -0.08 0.06 -0.04 2.99 2.93 2qbyA1 VAL 271 H 0.06 0.25 0.26 -0.55 8.24 8.26 2qbyA1 VAL 271 HA 0.30 0.16 0.90 -0.75 4.13 4.73 2qbyA1 VAL 271 HB 0.06 0.18 -0.10 -0.04 2.12 2.22 2qbyA1 VAL 271 HG13 0.02 -0.05 -0.06 -0.04 0.97 0.84 2qbyA1 VAL 271 HG23 0.09 0.00 -0.05 -0.04 0.95 0.95 2qbyA1 LYS 272 H 0.59 0.24 0.20 -0.55 8.42 8.89 2qbyA1 LYS 272 HA 0.00 0.23 1.02 -0.75 4.32 4.82 2qbyA1 LYS 272 HB2 -0.52 -0.09 0.07 -0.04 1.87 1.29 2qbyA1 LYS 272 HB3 -0.15 -0.04 0.11 -0.04 1.79 1.67 2qbyA1 LYS 272 HG2 -0.01 0.13 -0.39 -0.04 1.46 1.14 2qbyA1 LYS 272 HG3 -0.23 0.09 -0.14 -0.04 1.46 1.14 2qbyA1 LYS 272 HD2 -0.22 0.05 -0.04 -0.04 1.69 1.45 2qbyA1 LYS 272 HD3 -0.13 -0.07 -0.00 -0.04 1.68 1.43 2qbyA1 LYS 272 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2qbyA1 LYS 272 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 2qbyA1 GLU 273 H -0.01 0.23 0.14 -0.55 8.60 8.42 2qbyA1 GLU 273 HA 0.00 0.08 0.49 -0.75 4.29 4.11 2qbyA1 GLU 273 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 2qbyA1 GLU 273 HB3 0.10 0.06 -0.00 -0.04 1.99 2.10 2qbyA1 GLU 273 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 2qbyA1 GLU 273 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2qbyA1 GLU 274 H -0.06 0.10 -0.30 -0.55 8.60 7.79 2qbyA1 GLU 274 HA 0.10 0.07 0.37 -0.75 4.29 4.08 2qbyA1 GLU 274 HB2 -0.26 -0.01 0.02 -0.04 2.09 1.81 2qbyA1 GLU 274 HB3 -0.11 0.08 -0.00 -0.04 1.99 1.91 2qbyA1 GLU 274 HG2 -0.07 0.08 0.01 -0.04 2.34 2.32 2qbyA1 GLU 274 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2qbyA1 TYR 275 H -0.05 0.48 -0.27 -0.55 8.29 7.89 2qbyA1 TYR 275 HA 0.04 0.09 0.48 -0.75 4.56 4.41 2qbyA1 TYR 275 HB2 0.01 0.14 0.23 -0.04 3.06 3.40 2qbyA1 TYR 275 HB3 0.02 0.08 0.11 -0.04 2.98 3.15 2qbyA1 TYR 275 HD2 0.01 -0.33 0.13 -0.04 7.15 6.92 2qbyA1 TYR 275 HE2 0.00 0.08 -0.05 -0.04 6.85 6.84 2qbyA1 VAL 276 H 0.08 0.34 -0.10 -0.55 8.24 8.02 2qbyA1 VAL 276 HA 0.04 0.13 0.52 -0.75 4.13 4.06 2qbyA1 VAL 276 HB -0.13 0.08 0.19 -0.04 2.12 2.23 2qbyA1 VAL 276 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.50 2qbyA1 VAL 276 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 2qbyA1 TYR 277 H 0.05 0.37 -0.01 -0.55 8.29 8.14 2qbyA1 TYR 277 HA 0.03 0.04 0.45 -0.75 4.56 4.32 2qbyA1 TYR 277 HB2 0.01 0.08 0.10 -0.04 3.06 3.21 2qbyA1 TYR 277 HB3 0.01 0.01 -0.00 -0.04 2.98 2.97 2qbyA1 TYR 277 HD2 0.01 0.03 -0.01 -0.04 7.15 7.13 2qbyA1 TYR 277 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2qbyA1 MET 278 H 0.16 0.24 -0.53 -0.55 8.47 7.79 2qbyA1 MET 278 HA 0.10 -0.00 0.35 -0.75 4.52 4.21 2qbyA1 MET 278 HB2 0.15 0.24 0.25 -0.04 2.15 2.75 2qbyA1 MET 278 HB3 0.15 0.11 0.10 -0.04 2.03 2.36 2qbyA1 MET 278 HG2 0.12 0.00 -0.02 -0.04 2.63 2.68 2qbyA1 MET 278 HG3 0.08 -0.06 0.05 -0.04 2.56 2.59 2qbyA1 MET 278 HE3 0.06 -0.05 0.01 -0.04 2.10 2.08 2qbyA1 ALA 279 H 0.09 0.63 -0.00 -0.55 8.40 8.57 2qbyA1 ALA 279 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 2qbyA1 ALA 279 HB3 0.04 0.02 0.14 -0.04 1.41 1.58 2qbyA1 LYS 280 H 0.04 0.66 -0.10 -0.55 8.42 8.47 2qbyA1 LYS 280 HA 0.03 -0.05 0.27 -0.75 4.32 3.82 2qbyA1 LYS 280 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2qbyA1 LYS 280 HB3 0.09 0.15 0.18 -0.04 1.79 2.16 2qbyA1 LYS 280 HG2 0.07 0.01 -0.19 -0.04 1.46 1.31 2qbyA1 LYS 280 HG3 0.05 -0.06 -0.05 -0.04 1.46 1.36 2qbyA1 LYS 280 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2qbyA1 LYS 280 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.74 2qbyA1 LYS 280 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 2qbyA1 LYS 280 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 2qbyA1 GLU 281 H 0.07 0.46 -0.15 -0.55 8.60 8.43 2qbyA1 GLU 281 HA 0.05 -0.02 0.45 -0.75 4.29 4.01 2qbyA1 GLU 281 HB2 0.06 0.17 0.20 -0.04 2.09 2.47 2qbyA1 GLU 281 HB3 0.04 -0.08 0.02 -0.04 1.99 1.93 2qbyA1 GLU 281 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 2qbyA1 GLU 281 HG3 0.07 0.09 0.09 -0.04 2.34 2.56 2qbyA1 GLU 282 H 0.05 0.56 0.03 -0.55 8.60 8.69 2qbyA1 GLU 282 HA 0.03 -0.07 0.35 -0.75 4.29 3.85 2qbyA1 GLU 282 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 2qbyA1 GLU 282 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 2qbyA1 GLU 282 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2qbyA1 GLU 282 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2qbyA1 ILE 283 H 0.03 0.64 -0.37 -0.55 8.25 8.01 2qbyA1 ILE 283 HA 0.02 -0.02 0.37 -0.75 4.18 3.79 2qbyA1 ILE 283 HB 0.03 0.24 0.11 -0.04 1.89 2.23 2qbyA1 ILE 283 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2qbyA1 ILE 283 HG13 0.03 0.02 -0.09 -0.04 1.21 1.13 2qbyA1 ILE 283 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.70 2qbyA1 ILE 283 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 2qbyA1 GLU 284 H 0.03 0.51 0.10 -0.55 8.60 8.70 2qbyA1 GLU 284 HA 0.02 0.00 0.56 -0.75 4.29 4.12 2qbyA1 GLU 284 HB2 0.03 0.16 0.32 -0.04 2.09 2.56 2qbyA1 GLU 284 HB3 0.02 -0.09 0.06 -0.04 1.99 1.95 2qbyA1 GLU 284 HG2 0.03 0.06 0.10 -0.04 2.34 2.49 2qbyA1 GLU 284 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2qbyA1 ARG 285 H 0.02 0.55 -0.03 -0.55 8.46 8.45 2qbyA1 ARG 285 HA 0.02 -0.10 0.29 -0.75 4.34 3.79 2qbyA1 ARG 285 HB2 0.02 0.38 0.17 -0.04 1.90 2.43 2qbyA1 ARG 285 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 2qbyA1 ARG 285 HG2 0.02 -0.14 0.05 -0.04 1.67 1.56 2qbyA1 ARG 285 HG3 0.02 0.08 -0.05 -0.04 1.67 1.69 2qbyA1 ARG 285 HD2 0.02 0.07 0.01 -0.04 3.22 3.28 2qbyA1 ARG 285 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2qbyA1 ASP 286 H 0.02 0.38 -0.38 -0.55 8.40 7.87 2qbyA1 ASP 286 HA 0.01 0.00 0.48 -0.75 4.63 4.37 2qbyA1 ASP 286 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 2qbyA1 ASP 286 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 2qbyA1 ARG 287 H 0.02 0.66 0.21 -0.55 8.46 8.79 2qbyA1 ARG 287 HA 0.01 -0.03 0.57 -0.75 4.34 4.14 2qbyA1 ARG 287 HB2 0.02 -0.07 0.16 -0.04 1.90 1.97 2qbyA1 ARG 287 HB3 0.02 0.15 0.33 -0.04 1.80 2.26 2qbyA1 ARG 287 HG2 0.02 0.03 -0.49 -0.04 1.67 1.18 2qbyA1 ARG 287 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 2qbyA1 ARG 287 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 2qbyA1 ARG 287 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 2qbyA1 VAL 288 H 0.02 0.62 -0.20 -0.55 8.24 8.13 2qbyA1 VAL 288 HA 0.01 0.06 0.30 -0.75 4.13 3.76 2qbyA1 VAL 288 HB 0.02 0.00 -0.03 -0.04 2.12 2.06 2qbyA1 VAL 288 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2qbyA1 VAL 288 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2qbyA1 ARG 289 H 0.01 0.65 0.02 -0.55 8.46 8.59 2qbyA1 ARG 289 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 2qbyA1 ARG 289 HB2 0.01 0.42 0.26 -0.04 1.90 2.55 2qbyA1 ARG 289 HB3 0.01 -0.01 0.05 -0.04 1.80 1.82 2qbyA1 ARG 289 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 2qbyA1 ARG 289 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2qbyA1 ARG 289 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 2qbyA1 ARG 289 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2qbyA1 ASP 290 H 0.01 0.57 -0.21 -0.55 8.40 8.22 2qbyA1 ASP 290 HA 0.01 0.00 0.46 -0.75 4.63 4.35 2qbyA1 ASP 290 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2qbyA1 ASP 290 HB3 0.01 0.14 0.18 -0.04 2.70 2.99 2qbyA1 ILE 291 H 0.01 0.45 -0.11 -0.55 8.25 8.05 2qbyA1 ILE 291 HA 0.01 -0.02 0.22 -0.75 4.18 3.64 2qbyA1 ILE 291 HB 0.01 0.06 0.19 -0.04 1.89 2.11 2qbyA1 ILE 291 HG12 0.01 0.10 0.12 -0.04 1.49 1.67 2qbyA1 ILE 291 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 2qbyA1 ILE 291 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 2qbyA1 ILE 291 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 2qbyA1 ILE 292 H 0.01 0.84 -0.11 -0.55 8.25 8.44 2qbyA1 ILE 292 HA 0.01 -0.06 0.19 -0.75 4.18 3.56 2qbyA1 ILE 292 HB 0.01 -0.05 0.01 -0.04 1.89 1.81 2qbyA1 ILE 292 HG12 -0.00 0.04 -0.16 -0.04 1.49 1.33 2qbyA1 ILE 292 HG13 -0.00 -0.07 -0.01 -0.04 1.21 1.08 2qbyA1 ILE 292 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2qbyA1 ILE 292 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 2qbyA1 LEU 293 H 0.01 0.46 -0.40 -0.55 8.37 7.90 2qbyA1 LEU 293 HA 0.01 0.02 0.40 -0.75 4.35 4.02 2qbyA1 LEU 293 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 2qbyA1 LEU 293 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 2qbyA1 LEU 293 HG 0.01 -0.05 -0.13 -0.04 1.64 1.44 2qbyA1 LEU 293 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2qbyA1 LEU 293 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2qbyA1 THR 294 H 0.01 0.46 -0.14 -0.55 8.28 8.07 2qbyA1 THR 294 HA 0.02 0.06 0.64 -0.75 4.39 4.36 2qbyA1 THR 294 HB 0.02 -0.10 0.16 -0.04 4.32 4.35 2qbyA1 THR 294 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2qbyA1 LEU 295 H 0.02 0.49 -0.62 -0.55 8.37 7.72 2qbyA1 LEU 295 HA 0.02 0.14 0.92 -0.75 4.35 4.68 2qbyA1 LEU 295 HB2 0.01 0.42 0.01 -0.04 1.64 2.04 2qbyA1 LEU 295 HB3 0.01 -0.17 -0.12 -0.04 1.64 1.32 2qbyA1 LEU 295 HG 0.01 -0.14 -0.05 -0.04 1.64 1.42 2qbyA1 LEU 295 HD13 0.01 0.12 -0.13 -0.04 0.93 0.90 2qbyA1 LEU 295 HD23 0.00 -0.04 -0.14 -0.04 0.89 0.67 2qbyA1 PRO 296 HA 0.09 0.10 0.46 -0.51 4.44 4.58 2qbyA1 PRO 296 HB2 0.10 -0.27 0.13 -0.04 2.28 2.20 2qbyA1 PRO 296 HB3 0.11 0.07 0.13 -0.04 2.02 2.29 2qbyA1 PRO 296 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 2qbyA1 PRO 296 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 2qbyA1 PRO 296 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 2qbyA1 PRO 296 HD3 0.03 0.32 0.19 -0.04 3.65 4.15 2qbyA1 PHE 297 H 0.20 0.20 0.23 -0.55 8.34 8.41 2qbyA1 PHE 297 HA -0.02 0.19 0.43 -0.75 4.62 4.47 2qbyA1 PHE 297 HB2 -0.04 0.09 0.17 -0.04 3.15 3.33 2qbyA1 PHE 297 HB3 -0.08 -0.09 0.11 -0.04 3.06 2.96 2qbyA1 PHE 297 HD2 -0.33 -0.01 -0.13 -0.04 7.28 6.76 2qbyA1 PHE 297 HE2 -0.18 0.05 -0.06 -0.04 7.38 7.16 2qbyA1 PHE 297 HZ -0.09 0.06 -0.06 -0.04 7.32 7.19 2qbyA1 HIS 298 H 0.26 0.01 -0.44 -0.55 8.41 7.70 2qbyA1 HIS 298 HA 0.10 0.18 0.50 -0.75 4.63 4.66 2qbyA1 HIS 298 HB2 0.14 -0.04 0.03 -0.04 3.26 3.36 2qbyA1 HIS 298 HB3 0.10 -0.03 -0.07 -0.04 3.20 3.16 2qbyA1 HIS 298 HD2 0.16 -0.04 -0.01 -0.04 6.97 7.04 2qbyA1 HIS 298 HE1 0.22 0.26 -0.03 -0.04 7.75 8.16 2qbyA1 SER 299 H 0.09 0.33 -0.16 -0.55 8.46 8.18 2qbyA1 SER 299 HA 0.02 0.02 0.54 -0.75 4.49 4.32 2qbyA1 SER 299 HB2 0.04 0.03 0.15 -0.04 3.95 4.14 2qbyA1 SER 299 HB3 0.02 0.08 -0.05 -0.04 3.93 3.93 2qbyA1 LYS 300 H -0.02 0.70 -0.13 -0.55 8.42 8.42 2qbyA1 LYS 300 HA -0.03 0.04 0.41 -0.75 4.32 3.98 2qbyA1 LYS 300 HB2 -0.16 0.10 0.03 -0.04 1.87 1.80 2qbyA1 LYS 300 HB3 -0.11 -0.02 -0.04 -0.04 1.79 1.58 2qbyA1 LYS 300 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 2qbyA1 LYS 300 HG3 -0.01 -0.01 -0.13 -0.04 1.46 1.26 2qbyA1 LYS 300 HD2 -0.02 -0.09 -0.03 -0.04 1.69 1.50 2qbyA1 LYS 300 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.57 2qbyA1 LYS 300 HE2 0.00 0.04 0.09 -0.04 2.99 3.08 2qbyA1 LYS 300 HE3 0.02 0.08 0.13 -0.04 2.99 3.17 2qbyA1 LEU 301 H -0.08 0.13 -0.84 -0.55 8.37 7.03 2qbyA1 LEU 301 HA -0.08 0.06 0.23 -0.75 4.35 3.80 2qbyA1 LEU 301 HB2 -0.11 0.15 0.19 -0.04 1.64 1.83 2qbyA1 LEU 301 HB3 0.40 -0.02 0.03 -0.04 1.64 2.01 2qbyA1 LEU 301 HG -0.02 -0.07 -0.06 -0.04 1.64 1.46 2qbyA1 LEU 301 HD13 -0.40 0.03 -0.07 -0.04 0.93 0.45 2qbyA1 LEU 301 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 2qbyA1 VAL 302 H 0.03 0.45 -0.02 -0.55 8.24 8.16 2qbyA1 VAL 302 HA 0.02 -0.00 0.36 -0.75 4.13 3.76 2qbyA1 VAL 302 HB -0.05 0.11 0.02 -0.04 2.12 2.16 2qbyA1 VAL 302 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 2qbyA1 VAL 302 HG23 -0.33 0.05 0.05 -0.04 0.95 0.67 2qbyA1 LEU 303 H -0.00 0.46 -0.48 -0.55 8.37 7.79 2qbyA1 LEU 303 HA 0.00 -0.03 0.34 -0.75 4.35 3.90 2qbyA1 LEU 303 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.57 2qbyA1 LEU 303 HB3 -0.01 0.24 0.10 -0.04 1.64 1.93 2qbyA1 LEU 303 HG -0.01 0.04 -0.37 -0.04 1.64 1.26 2qbyA1 LEU 303 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 2qbyA1 LEU 303 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2qbyA1 MET 304 H -0.01 0.54 -0.13 -0.55 8.47 8.33 2qbyA1 MET 304 HA -0.01 0.00 0.32 -0.75 4.52 4.08 2qbyA1 MET 304 HB2 -0.04 0.09 0.10 -0.04 2.15 2.26 2qbyA1 MET 304 HB3 -0.01 0.20 0.15 -0.04 2.03 2.33 2qbyA1 MET 304 HG2 -0.03 0.00 -0.07 -0.04 2.63 2.49 2qbyA1 MET 304 HG3 -0.01 -0.06 -0.30 -0.04 2.56 2.14 2qbyA1 MET 304 HE3 -0.01 -0.03 0.04 -0.04 2.10 2.06 2qbyA1 ALA 305 H 0.04 0.41 -0.32 -0.55 8.40 7.98 2qbyA1 ALA 305 HA 0.02 0.05 0.39 -0.75 4.34 4.05 2qbyA1 ALA 305 HB3 0.07 0.02 -0.09 -0.04 1.41 1.37 2qbyA1 VAL 306 H 0.02 0.43 -0.19 -0.55 8.24 7.95 2qbyA1 VAL 306 HA 0.02 -0.07 0.18 -0.75 4.13 3.50 2qbyA1 VAL 306 HB 0.01 0.22 0.01 -0.04 2.12 2.32 2qbyA1 VAL 306 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2qbyA1 VAL 306 HG23 0.01 0.07 0.00 -0.04 0.95 1.00 2qbyA1 VAL 307 H 0.01 0.30 -0.90 -0.55 8.24 7.10 2qbyA1 VAL 307 HA 0.00 -0.01 0.47 -0.75 4.13 3.84 2qbyA1 VAL 307 HB 0.00 0.36 0.17 -0.04 2.12 2.61 2qbyA1 VAL 307 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 2qbyA1 VAL 307 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 2qbyA1 SER 308 H 0.00 0.43 0.09 -0.55 8.46 8.44 2qbyA1 SER 308 HA 0.00 0.01 0.28 -0.75 4.49 4.03 2qbyA1 SER 308 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 2qbyA1 SER 308 HB3 -0.00 -0.06 0.13 -0.04 3.93 3.96 2qbyA1 ILE 309 H 0.01 0.17 -0.84 -0.55 8.25 7.03 2qbyA1 ILE 309 HA 0.00 0.12 0.78 -0.75 4.18 4.33 2qbyA1 ILE 309 HB 0.01 0.04 -0.10 -0.04 1.89 1.80 2qbyA1 ILE 309 HG12 0.01 0.02 -0.25 -0.04 1.49 1.24 2qbyA1 ILE 309 HG13 0.02 -0.09 -0.20 -0.04 1.21 0.90 2qbyA1 ILE 309 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.61 2qbyA1 ILE 309 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2qbyA1 SER 310 H 0.01 0.40 -0.02 -0.55 8.46 8.30 2qbyA1 SER 310 HA 0.01 0.03 0.34 -0.75 4.49 4.12 2qbyA1 SER 310 HB2 0.00 0.08 -0.17 -0.04 3.95 3.82 2qbyA1 SER 310 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2qbyA1 VAL 316 HA 0.01 -0.07 0.18 -0.75 4.13 3.50 2qbyA1 VAL 316 HB 0.01 -0.04 0.20 -0.04 2.12 2.25 2qbyA1 VAL 316 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2qbyA1 VAL 316 HG23 0.01 -0.01 0.12 -0.04 0.95 1.03 2qbyA1 SER 317 H 0.01 0.62 0.30 -0.55 8.46 8.84 2qbyA1 SER 317 HA 0.01 0.18 0.84 -0.75 4.49 4.76 2qbyA1 SER 317 HB2 0.01 -0.16 0.04 -0.04 3.95 3.80 2qbyA1 SER 317 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 2qbyA1 THR 318 H 0.01 0.15 0.18 -0.55 8.28 8.07 2qbyA1 THR 318 HA 0.01 0.37 0.91 -0.75 4.39 4.94 2qbyA1 THR 318 HB 0.01 0.00 0.06 -0.04 4.32 4.36 2qbyA1 THR 318 HG23 0.00 0.06 -0.06 -0.04 1.22 1.18 2qbyA1 THR 319 H 0.01 0.24 0.26 -0.55 8.28 8.24 2qbyA1 THR 319 HA 0.02 0.11 0.34 -0.75 4.39 4.11 2qbyA1 THR 319 HB -0.00 0.03 -0.02 -0.04 4.32 4.29 2qbyA1 THR 319 HG23 -0.00 0.06 0.10 -0.04 1.22 1.33 2qbyA1 GLY 320 H 0.02 0.06 -0.35 -0.55 8.43 7.62 2qbyA1 GLY 320 HA2 0.06 0.05 0.42 -0.51 4.01 4.03 2qbyA1 GLY 320 HA3 0.04 0.08 0.28 -0.51 4.01 3.89 2qbyA1 ALA 321 H 0.03 0.16 0.02 -0.55 8.40 8.06 2qbyA1 ALA 321 HA 0.04 0.04 0.35 -0.75 4.34 4.01 2qbyA1 ALA 321 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2qbyA1 VAL 322 H 0.06 0.31 -0.59 -0.55 8.24 7.47 2qbyA1 VAL 322 HA 0.05 0.07 0.26 -0.75 4.13 3.76 2qbyA1 VAL 322 HB 0.06 0.09 0.07 -0.04 2.12 2.30 2qbyA1 VAL 322 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2qbyA1 VAL 322 HG23 0.03 0.09 -0.23 -0.04 0.95 0.80 2qbyA1 TYR 323 H 0.18 0.57 0.12 -0.55 8.29 8.61 2qbyA1 TYR 323 HA 0.10 0.01 0.48 -0.75 4.56 4.40 2qbyA1 TYR 323 HB2 0.01 0.02 0.17 -0.04 3.06 3.23 2qbyA1 TYR 323 HB3 0.04 0.09 0.15 -0.04 2.98 3.22 2qbyA1 TYR 323 HD2 0.01 0.03 -0.01 -0.04 7.15 7.15 2qbyA1 TYR 323 HE2 0.07 0.09 -0.18 -0.04 6.85 6.79 2qbyA1 GLU 324 H 0.13 0.51 -0.33 -0.55 8.60 8.36 2qbyA1 GLU 324 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2qbyA1 GLU 324 HB2 0.05 0.11 0.17 -0.04 2.09 2.39 2qbyA1 GLU 324 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2qbyA1 GLU 324 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 2qbyA1 GLU 324 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.36 2qbyA1 THR 325 H 0.03 0.62 0.05 -0.55 8.28 8.44 2qbyA1 THR 325 HA -0.01 0.01 0.45 -0.75 4.39 4.08 2qbyA1 THR 325 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2qbyA1 THR 325 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 2qbyA1 TYR 326 H 0.08 0.40 -0.59 -0.55 8.29 7.63 2qbyA1 TYR 326 HA -0.06 0.06 0.60 -0.75 4.56 4.41 2qbyA1 TYR 326 HB2 -0.04 0.03 0.07 -0.04 3.06 3.09 2qbyA1 TYR 326 HB3 -0.22 0.14 0.28 -0.04 2.98 3.14 2qbyA1 TYR 326 HD2 -0.26 0.05 -0.11 -0.04 7.15 6.78 2qbyA1 TYR 326 HE2 0.06 -0.06 -0.03 -0.04 6.85 6.77 2qbyA1 LEU 327 H -0.21 0.68 0.13 -0.55 8.37 8.42 2qbyA1 LEU 327 HA -0.40 -0.04 0.41 -0.75 4.35 3.57 2qbyA1 LEU 327 HB2 -0.15 0.16 0.16 -0.04 1.64 1.77 2qbyA1 LEU 327 HB3 -0.15 -0.07 0.07 -0.04 1.64 1.46 2qbyA1 LEU 327 HG -0.65 0.22 0.17 -0.04 1.64 1.34 2qbyA1 LEU 327 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 2qbyA1 LEU 327 HD23 -0.22 -0.03 0.07 -0.04 0.89 0.66 2qbyA1 ASN 328 H -0.11 0.35 -0.44 -0.55 8.53 7.79 2qbyA1 ASN 328 HA -0.07 0.01 0.37 -0.75 4.76 4.32 2qbyA1 ASN 328 HB2 -0.05 0.12 0.13 -0.04 2.88 3.04 2qbyA1 ASN 328 HB3 -0.04 0.01 -0.05 -0.04 2.79 2.67 2qbyA1 ASN 328 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 2qbyA1 ASN 328 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2qbyA1 ILE 329 H -0.13 0.43 -0.21 -0.55 8.25 7.79 2qbyA1 ILE 329 HA -0.06 0.07 0.54 -0.75 4.18 3.98 2qbyA1 ILE 329 HB -0.11 0.05 0.03 -0.04 1.89 1.82 2qbyA1 ILE 329 HG12 -0.04 -0.07 -0.01 -0.04 1.49 1.33 2qbyA1 ILE 329 HG13 -0.05 0.42 0.23 -0.04 1.21 1.77 2qbyA1 ILE 329 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2qbyA1 ILE 329 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2qbyA1 CYS 330 H -0.27 0.46 -0.06 -0.55 8.50 8.08 2qbyA1 CYS 330 HA -0.08 0.10 0.48 -0.75 4.58 4.32 2qbyA1 CYS 330 HB2 -0.28 0.00 0.11 -0.04 2.97 2.76 2qbyA1 CYS 330 HB3 -0.12 0.11 -0.05 -0.04 2.97 2.87 2qbyA1 LYS 331 H -0.11 0.35 -0.51 -0.55 8.42 7.60 2qbyA1 LYS 331 HA -0.04 0.00 0.53 -0.75 4.32 4.05 2qbyA1 LYS 331 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 2qbyA1 LYS 331 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.68 2qbyA1 LYS 331 HG2 -0.05 -0.10 -0.02 -0.04 1.46 1.25 2qbyA1 LYS 331 HG3 -0.08 0.41 0.07 -0.04 1.46 1.82 2qbyA1 LYS 331 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 2qbyA1 LYS 331 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2qbyA1 LYS 331 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2qbyA1 LYS 331 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.84 2qbyA1 LYS 332 H -0.05 0.56 0.07 -0.55 8.42 8.45 2qbyA1 LYS 332 HA -0.02 0.01 0.42 -0.75 4.32 3.97 2qbyA1 LYS 332 HB2 -0.03 0.02 0.17 -0.04 1.87 1.99 2qbyA1 LYS 332 HB3 -0.03 0.04 0.10 -0.04 1.79 1.87 2qbyA1 LYS 332 HG2 -0.01 0.03 0.07 -0.04 1.46 1.50 2qbyA1 LYS 332 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.47 2qbyA1 LYS 332 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 2qbyA1 LYS 332 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2qbyA1 LYS 332 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2qbyA1 LYS 332 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 2qbyA1 LEU 333 H -0.03 0.02 -1.08 -0.55 8.37 6.73 2qbyA1 LEU 333 HA 0.00 0.16 0.80 -0.75 4.35 4.56 2qbyA1 LEU 333 HB2 0.00 0.16 0.04 -0.04 1.64 1.80 2qbyA1 LEU 333 HB3 0.05 -0.06 -0.07 -0.04 1.64 1.52 2qbyA1 LEU 333 HG -0.02 -0.03 -0.19 -0.04 1.64 1.36 2qbyA1 LEU 333 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2qbyA1 LEU 333 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2qbyA1 GLY 334 H -0.01 0.22 -0.08 -0.55 8.43 8.02 2qbyA1 GLY 334 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.80 2qbyA1 GLY 334 HA3 -0.00 0.03 0.50 -0.51 4.01 4.02 2qbyA1 VAL 335 H -0.00 0.56 0.04 -0.55 8.24 8.29 2qbyA1 VAL 335 HA 0.01 0.05 0.69 -0.75 4.13 4.12 2qbyA1 VAL 335 HB 0.10 -0.03 -0.03 -0.04 2.12 2.12 2qbyA1 VAL 335 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.98 2qbyA1 VAL 335 HG23 0.02 0.05 -0.22 -0.04 0.95 0.76 2qbyA1 GLU 336 H 0.03 0.09 0.06 -0.55 8.60 8.24 2qbyA1 GLU 336 HA 0.02 -0.05 0.20 -0.75 4.29 3.70 2qbyA1 GLU 336 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 2qbyA1 GLU 336 HB3 0.07 0.06 0.02 -0.04 1.99 2.10 2qbyA1 GLU 336 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 2qbyA1 GLU 336 HG3 0.04 -0.11 0.01 -0.04 2.34 2.24 2qbyA1 ALA 337 H 0.02 -0.01 0.10 -0.55 8.40 7.96 2qbyA1 ALA 337 HA -0.01 0.18 0.32 -0.75 4.34 4.08 2qbyA1 ALA 337 HB3 -0.02 -0.03 0.18 -0.04 1.41 1.50 2qbyA1 VAL 338 H 0.31 0.33 0.22 -0.55 8.24 8.55 2qbyA1 VAL 338 HA 0.06 0.13 0.61 -0.75 4.13 4.17 2qbyA1 VAL 338 HB -0.06 0.14 -0.30 -0.04 2.12 1.86 2qbyA1 VAL 338 HG13 0.08 0.04 -0.18 -0.04 0.97 0.87 2qbyA1 VAL 338 HG23 -0.12 -0.04 0.09 -0.04 0.95 0.84 2qbyA1 THR 339 H 0.04 0.14 0.15 -0.55 8.28 8.07 2qbyA1 THR 339 HA 0.09 0.15 0.45 -0.75 4.39 4.33 2qbyA1 THR 339 HB -0.02 -0.26 0.09 -0.04 4.32 4.09 2qbyA1 THR 339 HG23 -0.04 -0.09 0.14 -0.04 1.22 1.19 2qbyA1 GLN 340 H -0.23 0.23 0.23 -0.55 8.47 8.15 2qbyA1 GLN 340 HA -0.84 0.15 0.62 -0.75 4.36 3.54 2qbyA1 GLN 340 HB2 -1.24 0.08 0.17 -0.04 2.15 1.12 2qbyA1 GLN 340 HB3 -0.39 0.01 0.10 -0.04 2.02 1.69 2qbyA1 GLN 340 HG2 -0.31 -0.05 -0.04 -0.04 2.40 1.96 2qbyA1 GLN 340 HG3 -0.74 0.03 0.09 -0.04 2.39 1.72 2qbyA1 GLN 340 HE21 -0.09 0.03 -0.03 -0.04 6.97 6.84 2qbyA1 GLN 340 HE22 -0.13 -0.02 -0.07 -0.04 7.69 7.43 2qbyA1 ARG 341 H -0.12 0.08 -0.15 -0.55 8.46 7.71 2qbyA1 ARG 341 HA -0.08 0.12 0.38 -0.75 4.34 4.00 2qbyA1 ARG 341 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 2qbyA1 ARG 341 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 2qbyA1 ARG 341 HG2 -0.03 0.05 -0.01 -0.04 1.67 1.64 2qbyA1 ARG 341 HG3 -0.03 0.02 -0.14 -0.04 1.67 1.48 2qbyA1 ARG 341 HD2 -0.05 -0.05 0.09 -0.04 3.22 3.16 2qbyA1 ARG 341 HD3 -0.04 0.05 0.02 -0.04 3.22 3.21 2qbyA1 ARG 342 H -0.05 0.11 -0.31 -0.55 8.46 7.66 2qbyA1 ARG 342 HA -0.04 0.12 0.51 -0.75 4.34 4.18 2qbyA1 ARG 342 HB2 -0.03 -0.11 0.12 -0.04 1.90 1.84 2qbyA1 ARG 342 HB3 -0.05 0.11 -0.06 -0.04 1.80 1.76 2qbyA1 ARG 342 HG2 -0.03 0.01 0.04 -0.04 1.67 1.66 2qbyA1 ARG 342 HG3 -0.04 0.04 0.02 -0.04 1.67 1.65 2qbyA1 ARG 342 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 2qbyA1 ARG 342 HD3 -0.03 -0.11 0.20 -0.04 3.22 3.24 2qbyA1 VAL 343 H -0.06 0.32 -0.28 -0.55 8.24 7.66 2qbyA1 VAL 343 HA -0.10 0.06 0.50 -0.75 4.13 3.83 2qbyA1 VAL 343 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2qbyA1 VAL 343 HG13 -0.09 -0.00 -0.02 -0.04 0.97 0.82 2qbyA1 VAL 343 HG23 -0.09 0.09 -0.01 -0.04 0.95 0.90 2qbyA1 SER 344 H -0.07 0.43 -0.21 -0.55 8.46 8.06 2qbyA1 SER 344 HA -0.04 0.02 0.36 -0.75 4.49 4.08 2qbyA1 SER 344 HB2 -0.06 -0.02 0.08 -0.04 3.95 3.90 2qbyA1 SER 344 HB3 -0.05 0.12 0.09 -0.04 3.93 4.05 2qbyA1 ASP 345 H -0.04 0.20 -0.50 -0.55 8.40 7.52 2qbyA1 ASP 345 HA -0.02 0.11 0.85 -0.75 4.63 4.82 2qbyA1 ASP 345 HB2 -0.02 0.09 0.11 -0.04 2.71 2.84 2qbyA1 ASP 345 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 2qbyA1 ILE 346 H -0.04 0.66 0.12 -0.55 8.25 8.45 2qbyA1 ILE 346 HA -0.02 0.01 0.39 -0.75 4.18 3.81 2qbyA1 ILE 346 HB -0.07 0.01 0.16 -0.04 1.89 1.95 2qbyA1 ILE 346 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2qbyA1 ILE 346 HG13 -0.03 0.12 0.05 -0.04 1.21 1.30 2qbyA1 ILE 346 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.75 2qbyA1 ILE 346 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 2qbyA1 ILE 347 H -0.03 0.30 -0.66 -0.55 8.25 7.31 2qbyA1 ILE 347 HA -0.01 0.07 0.41 -0.75 4.18 3.90 2qbyA1 ILE 347 HB -0.01 0.09 -0.02 -0.04 1.89 1.91 2qbyA1 ILE 347 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 2qbyA1 ILE 347 HG13 -0.03 0.31 0.02 -0.04 1.21 1.47 2qbyA1 ILE 347 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2qbyA1 ILE 347 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2qbyA1 ASN 348 H -0.01 0.22 -0.06 -0.55 8.53 8.13 2qbyA1 ASN 348 HA 0.00 0.02 0.35 -0.75 4.76 4.37 2qbyA1 ASN 348 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 2qbyA1 ASN 348 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 2qbyA1 ASN 348 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.03 2qbyA1 ASN 348 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.73 2qbyA1 GLU 349 H -0.01 0.65 -0.38 -0.55 8.60 8.32 2qbyA1 GLU 349 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 2qbyA1 GLU 349 HB2 -0.00 0.16 0.08 -0.04 2.09 2.29 2qbyA1 GLU 349 HB3 0.00 -0.03 0.05 -0.04 1.99 1.98 2qbyA1 GLU 349 HG2 -0.00 -0.07 -0.03 -0.04 2.34 2.20 2qbyA1 GLU 349 HG3 -0.01 0.32 -0.21 -0.04 2.34 2.40 2qbyA1 LEU 350 H -0.00 0.59 -0.16 -0.55 8.37 8.26 2qbyA1 LEU 350 HA 0.00 0.02 0.51 -0.75 4.35 4.13 2qbyA1 LEU 350 HB2 -0.00 0.18 0.12 -0.04 1.64 1.89 2qbyA1 LEU 350 HB3 0.00 -0.17 0.07 -0.04 1.64 1.51 2qbyA1 LEU 350 HG -0.00 0.05 0.05 -0.04 1.64 1.69 2qbyA1 LEU 350 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2qbyA1 LEU 350 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2qbyA1 ASP 351 H 0.00 0.35 -0.44 -0.55 8.40 7.77 2qbyA1 ASP 351 HA 0.01 0.33 0.57 -0.75 4.63 4.79 2qbyA1 ASP 351 HB2 0.01 -0.13 0.07 -0.04 2.71 2.61 2qbyA1 ASP 351 HB3 0.01 0.25 0.26 -0.04 2.70 3.18 2qbyA1 MET 352 H 0.01 0.40 0.02 -0.55 8.47 8.35 2qbyA1 MET 352 HA 0.01 0.01 0.38 -0.75 4.52 4.17 2qbyA1 MET 352 HB2 0.01 0.12 0.17 -0.04 2.15 2.41 2qbyA1 MET 352 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 2qbyA1 MET 352 HG2 0.01 0.07 0.07 -0.04 2.63 2.74 2qbyA1 MET 352 HG3 0.01 -0.06 0.04 -0.04 2.56 2.51 2qbyA1 MET 352 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 2qbyA1 VAL 353 H 0.01 0.35 -0.15 -0.55 8.24 7.89 2qbyA1 VAL 353 HA 0.01 0.02 0.36 -0.75 4.13 3.77 2qbyA1 VAL 353 HB 0.01 -0.03 0.08 -0.04 2.12 2.13 2qbyA1 VAL 353 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 2qbyA1 VAL 353 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 2qbyA1 GLY 354 H 0.01 0.29 -0.65 -0.55 8.43 7.54 2qbyA1 GLY 354 HA2 0.01 0.14 0.29 -0.51 4.01 3.95 2qbyA1 GLY 354 HA3 0.01 0.04 0.48 -0.51 4.01 4.04 2qbyA1 ILE 355 H 0.01 0.20 -0.06 -0.55 8.25 7.84 2qbyA1 ILE 355 HA 0.01 0.06 0.81 -0.75 4.18 4.31 2qbyA1 ILE 355 HB 0.01 -0.00 0.04 -0.04 1.89 1.89 2qbyA1 ILE 355 HG12 0.01 0.05 -0.22 -0.04 1.49 1.28 2qbyA1 ILE 355 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 2qbyA1 ILE 355 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 2qbyA1 ILE 355 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 2qbyA1 LEU 356 H 0.01 0.42 0.07 -0.55 8.37 8.32 2qbyA1 LEU 356 HA 0.01 0.19 0.99 -0.75 4.35 4.79 2qbyA1 LEU 356 HB2 0.00 -0.05 -0.17 -0.04 1.64 1.38 2qbyA1 LEU 356 HB3 0.01 -0.04 -0.19 -0.04 1.64 1.38 2qbyA1 LEU 356 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 2qbyA1 LEU 356 HD13 0.01 0.02 -0.24 -0.04 0.93 0.68 2qbyA1 LEU 356 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2qbyA1 THR 357 H 0.01 0.87 0.29 -0.55 8.28 8.90 2qbyA1 THR 357 HA 0.01 0.15 0.80 -0.75 4.39 4.59 2qbyA1 THR 357 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 2qbyA1 THR 357 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 2qbyA1 ALA 358 H 0.01 0.23 0.06 -0.55 8.40 8.15 2qbyA1 ALA 358 HA 0.01 0.58 1.07 -0.75 4.34 5.25 2qbyA1 ALA 358 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.19 2qbyA1 LYS 359 H 0.01 0.52 0.25 -0.55 8.42 8.65 2qbyA1 LYS 359 HA 0.01 0.16 0.89 -0.75 4.32 4.63 2qbyA1 LYS 359 HB2 0.01 0.05 -0.09 -0.04 1.87 1.80 2qbyA1 LYS 359 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 2qbyA1 LYS 359 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2qbyA1 LYS 359 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2qbyA1 LYS 359 HD2 0.01 0.02 -0.07 -0.04 1.69 1.62 2qbyA1 LYS 359 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2qbyA1 LYS 359 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 2qbyA1 LYS 359 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2qbyA1 VAL 360 H 0.01 0.17 0.13 -0.55 8.24 8.01 2qbyA1 VAL 360 HA 0.01 0.37 0.94 -0.75 4.13 4.69 2qbyA1 VAL 360 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 2qbyA1 VAL 360 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2qbyA1 VAL 360 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 2qbyA1 VAL 361 H 0.01 0.23 0.17 -0.55 8.24 8.10 2qbyA1 VAL 361 HA 0.01 0.13 0.60 -0.75 4.13 4.11 2qbyA1 VAL 361 HB 0.02 0.00 0.01 -0.04 2.12 2.11 2qbyA1 VAL 361 HG13 0.03 0.00 -0.10 -0.04 0.97 0.87 2qbyA1 VAL 361 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2qbyA1 ASN 362 H 0.01 0.19 0.09 -0.55 8.53 8.28 2qbyA1 ASN 362 HA 0.01 0.18 0.90 -0.75 4.76 5.10 2qbyA1 ASN 362 HB2 0.00 -0.01 0.14 -0.04 2.88 2.98 2qbyA1 ASN 362 HB3 -0.00 -0.04 0.00 -0.04 2.79 2.71 2qbyA1 ASN 362 HD21 0.00 0.02 -0.11 -0.04 7.03 6.90 2qbyA1 ASN 362 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.61 2qbyA1 ARG 363 H 0.02 0.55 -0.07 -0.55 8.46 8.40 2qbyA1 ARG 363 HA -0.03 0.21 0.93 -0.75 4.34 4.70 2qbyA1 ARG 363 HB2 0.05 -0.15 0.12 -0.04 1.90 1.87 2qbyA1 ARG 363 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 2qbyA1 ARG 363 HG2 0.06 -0.05 -0.20 -0.04 1.67 1.44 2qbyA1 ARG 363 HG3 0.04 0.09 -0.10 -0.04 1.67 1.66 2qbyA1 ARG 363 HD2 0.10 0.32 -0.22 -0.04 3.22 3.38 2qbyA1 ARG 363 HD3 0.23 -0.14 -0.04 -0.04 3.22 3.22 2qbyA1 GLY 364 H -0.04 0.24 -0.06 -0.55 8.43 8.02 2qbyA1 GLY 364 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 2qbyA1 GLY 364 HA3 -0.09 0.02 0.32 -0.51 4.01 3.75 2qbyA1 ARG 365 H -0.21 0.09 0.16 -0.55 8.46 7.95 2qbyA1 ARG 365 HA 0.00 0.19 0.94 -0.75 4.34 4.71 2qbyA1 ARG 365 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.83 2qbyA1 ARG 365 HB3 -0.12 0.01 0.08 -0.04 1.80 1.74 2qbyA1 ARG 365 HG2 0.09 0.01 0.08 -0.04 1.67 1.81 2qbyA1 ARG 365 HG3 0.05 0.00 0.23 -0.04 1.67 1.92 2qbyA1 ARG 365 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 2qbyA1 ARG 365 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2qbyA1 TYR 366 H -0.07 0.69 0.19 -0.55 8.29 8.55 2qbyA1 TYR 366 HA 0.00 0.16 0.87 -0.75 4.56 4.85 2qbyA1 TYR 366 HB2 0.00 0.02 0.12 -0.04 3.06 3.16 2qbyA1 TYR 366 HB3 0.00 -0.04 0.19 -0.04 2.98 3.09 2qbyA1 TYR 366 HD2 0.00 0.10 -0.19 -0.04 7.15 7.02 2qbyA1 TYR 366 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 2qbyA1 GLY 367 H 0.07 0.13 -0.47 -0.55 8.43 7.61 2qbyA1 GLY 367 HA2 0.03 0.07 0.18 -0.51 4.01 3.79 2qbyA1 GLY 367 HA3 0.05 0.03 0.13 -0.51 4.01 3.71 2qbyA1 LYS 368 H 0.02 0.16 0.06 -0.55 8.42 8.10 2qbyA1 LYS 368 HA 0.02 0.26 0.94 -0.75 4.32 4.78 2qbyA1 LYS 368 HB2 0.01 -0.06 0.00 -0.04 1.87 1.78 2qbyA1 LYS 368 HB3 0.01 -0.04 0.21 -0.04 1.79 1.92 2qbyA1 LYS 368 HG2 0.01 0.03 -0.11 -0.04 1.46 1.34 2qbyA1 LYS 368 HG3 0.01 0.16 0.04 -0.04 1.46 1.63 2qbyA1 LYS 368 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2qbyA1 LYS 368 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 2qbyA1 LYS 368 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2qbyA1 LYS 368 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2qbyA1 THR 369 H 0.02 0.20 0.09 -0.55 8.28 8.04 2qbyA1 THR 369 HA 0.01 0.16 0.74 -0.75 4.39 4.54 2qbyA1 THR 369 HB 0.02 0.05 -0.04 -0.04 4.32 4.31 2qbyA1 THR 369 HG23 0.01 0.03 0.13 -0.04 1.22 1.34 2qbyA1 LYS 370 H 0.01 -0.01 0.20 -0.55 8.42 8.07 2qbyA1 LYS 370 HA 0.01 0.54 0.83 -0.75 4.32 4.95 2qbyA1 LYS 370 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 2qbyA1 LYS 370 HB3 0.01 0.04 -0.09 -0.04 1.79 1.70 2qbyA1 LYS 370 HG2 0.00 0.05 -0.21 -0.04 1.46 1.25 2qbyA1 LYS 370 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.39 2qbyA1 LYS 370 HD2 -0.01 0.06 0.03 -0.04 1.69 1.72 2qbyA1 LYS 370 HD3 0.00 0.01 -0.13 -0.04 1.68 1.52 2qbyA1 LYS 370 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.88 2qbyA1 LYS 370 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2qbyA1 GLU 371 H 0.01 0.37 0.15 -0.55 8.60 8.58 2qbyA1 GLU 371 HA 0.02 0.19 0.70 -0.75 4.29 4.44 2qbyA1 GLU 371 HB2 0.02 -0.08 0.20 -0.04 2.09 2.19 2qbyA1 GLU 371 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 2qbyA1 GLU 371 HG2 0.02 -0.12 0.02 -0.04 2.34 2.23 2qbyA1 GLU 371 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2qbyA1 ILE 372 H 0.01 0.73 0.42 -0.55 8.25 8.86 2qbyA1 ILE 372 HA 0.01 0.39 1.09 -0.75 4.18 4.91 2qbyA1 ILE 372 HB 0.01 -0.08 -0.20 -0.04 1.89 1.58 2qbyA1 ILE 372 HG12 0.01 0.09 -0.30 -0.04 1.49 1.25 2qbyA1 ILE 372 HG13 0.01 -0.04 -0.15 -0.04 1.21 0.99 2qbyA1 ILE 372 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 2qbyA1 ILE 372 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 2qbyA1 GLY 373 H 0.01 0.40 0.33 -0.55 8.43 8.63 2qbyA1 GLY 373 HA2 0.01 0.16 0.73 -0.51 4.01 4.40 2qbyA1 GLY 373 HA3 0.01 0.08 0.30 -0.51 4.01 3.88 2qbyA1 LEU 374 H 0.01 0.18 0.16 -0.55 8.37 8.17 2qbyA1 LEU 374 HA 0.01 0.10 0.63 -0.75 4.35 4.34 2qbyA1 LEU 374 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 2qbyA1 LEU 374 HB3 0.01 0.21 -0.08 -0.04 1.64 1.74 2qbyA1 LEU 374 HG 0.01 0.03 -0.08 -0.04 1.64 1.55 2qbyA1 LEU 374 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2qbyA1 LEU 374 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2qbyA1 ALA 375 H 0.01 0.62 0.23 -0.55 8.40 8.72 2qbyA1 ALA 375 HA 0.02 0.06 0.66 -0.75 4.34 4.32 2qbyA1 ALA 375 HB3 0.02 0.02 -0.15 -0.04 1.41 1.26 2qbyA1 VAL 376 H 0.01 0.20 0.17 -0.55 8.24 8.07 2qbyA1 VAL 376 HA 0.02 0.05 0.51 -0.75 4.13 3.95 2qbyA1 VAL 376 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2qbyA1 VAL 376 HG13 0.01 0.09 -0.06 -0.04 0.97 0.97 2qbyA1 VAL 376 HG23 0.01 -0.04 0.02 -0.04 0.95 0.91 2qbyA1 ASP 377 H 0.02 0.03 0.12 -0.55 8.40 8.02 2qbyA1 ASP 377 HA 0.01 0.18 0.54 -0.75 4.63 4.61 2qbyA1 ASP 377 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 2qbyA1 ASP 377 HB3 0.01 -0.19 0.04 -0.04 2.70 2.52 2qbyA1 LYS 378 H 0.01 0.15 0.16 -0.55 8.42 8.18 2qbyA1 LYS 378 HA 0.01 0.23 0.53 -0.75 4.32 4.34 2qbyA1 LYS 378 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 2qbyA1 LYS 378 HB3 0.00 0.10 0.06 -0.04 1.79 1.91 2qbyA1 LYS 378 HG2 0.01 0.10 0.00 -0.04 1.46 1.53 2qbyA1 LYS 378 HG3 0.01 -0.10 0.13 -0.04 1.46 1.45 2qbyA1 LYS 378 HD2 0.00 -0.05 0.03 -0.04 1.69 1.64 2qbyA1 LYS 378 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 2qbyA1 LYS 378 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 2qbyA1 LYS 378 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2qbyA1 ASN 379 H 0.01 0.07 -0.01 -0.55 8.53 8.05 2qbyA1 ASN 379 HA 0.00 0.18 0.44 -0.75 4.76 4.63 2qbyA1 ASN 379 HB2 0.01 -0.05 0.13 -0.04 2.88 2.92 2qbyA1 ASN 379 HB3 0.01 0.06 -0.05 -0.04 2.79 2.77 2qbyA1 ASN 379 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 2qbyA1 ASN 379 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2qbyA1 ILE 380 H 0.01 0.09 -0.10 -0.55 8.25 7.70 2qbyA1 ILE 380 HA 0.01 0.08 0.37 -0.75 4.18 3.88 2qbyA1 ILE 380 HB 0.01 0.08 -0.10 -0.04 1.89 1.85 2qbyA1 ILE 380 HG12 0.01 0.06 0.04 -0.04 1.49 1.57 2qbyA1 ILE 380 HG13 0.01 -0.17 0.07 -0.04 1.21 1.08 2qbyA1 ILE 380 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 2qbyA1 ILE 380 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 2qbyA1 ILE 381 H 0.01 0.07 -0.93 -0.55 8.25 6.84 2qbyA1 ILE 381 HA 0.00 0.10 0.37 -0.75 4.18 3.90 2qbyA1 ILE 381 HB 0.01 0.22 0.02 -0.04 1.89 2.09 2qbyA1 ILE 381 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 2qbyA1 ILE 381 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.07 2qbyA1 ILE 381 HG23 0.00 0.12 -0.17 -0.04 0.93 0.85 2qbyA1 ILE 381 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2qbyA1 VAL 382 H 0.00 0.29 -0.24 -0.55 8.24 7.74 2qbyA1 VAL 382 HA -0.00 0.23 0.94 -0.75 4.13 4.54 2qbyA1 VAL 382 HB 0.00 0.02 0.15 -0.04 2.12 2.25 2qbyA1 VAL 382 HG13 -0.00 -0.00 -0.21 -0.04 0.97 0.72 2qbyA1 VAL 382 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 2qbyA1 ARG 383 H 0.00 0.69 0.18 -0.55 8.46 8.78 2qbyA1 ARG 383 HA 0.00 0.06 0.35 -0.75 4.34 4.00 2qbyA1 ARG 383 HB2 0.00 0.00 0.09 -0.04 1.90 1.96 2qbyA1 ARG 383 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 2qbyA1 ARG 383 HG2 0.01 0.03 -0.14 -0.04 1.67 1.53 2qbyA1 ARG 383 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2qbyA1 ARG 383 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2qbyA1 ARG 383 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 2qbyA1 SER 384 H 0.00 0.22 -0.30 -0.55 8.46 7.84 2qbyA1 SER 384 HA 0.00 0.07 0.45 -0.75 4.49 4.27 2qbyA1 SER 384 HB2 0.01 0.08 -0.05 -0.04 3.95 3.95 2qbyA1 SER 384 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2qbyA1 LEU 385 H -0.00 0.10 -0.49 -0.55 8.37 7.44 2qbyA1 LEU 385 HA -0.01 0.05 0.32 -0.75 4.35 3.96 2qbyA1 LEU 385 HB2 -0.01 0.41 0.38 -0.04 1.64 2.38 2qbyA1 LEU 385 HB3 -0.01 0.02 0.12 -0.04 1.64 1.73 2qbyA1 LEU 385 HG -0.03 -0.05 -0.01 -0.04 1.64 1.50 2qbyA1 LEU 385 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.91 2qbyA1 LEU 385 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2qbyA1 ILE 386 H -0.00 0.65 -0.33 -0.55 8.25 8.02 2qbyA1 ILE 386 HA -0.00 -0.02 0.44 -0.75 4.18 3.84 2qbyA1 ILE 386 HB 0.00 0.14 0.07 -0.04 1.89 2.06 2qbyA1 ILE 386 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 2qbyA1 ILE 386 HG13 -0.00 0.28 0.00 -0.04 1.21 1.45 2qbyA1 ILE 386 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 2qbyA1 ILE 386 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2qbyA1 GLU 387 H 0.00 0.30 -0.23 -0.55 8.60 8.12 2qbyA1 GLU 387 HA 0.01 -0.05 0.40 -0.75 4.29 3.89 2qbyA1 GLU 387 HB2 0.01 0.28 0.28 -0.04 2.09 2.61 2qbyA1 GLU 387 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 2qbyA1 GLU 387 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 2qbyA1 GLU 387 HG3 0.01 -0.11 0.01 -0.04 2.34 2.20 2qbyA1 SER 388 H 0.01 0.26 -0.75 -0.55 8.46 7.43 2qbyA1 SER 388 HA 0.02 0.16 0.99 -0.75 4.49 4.91 2qbyA1 SER 388 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 2qbyA1 SER 388 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2qbyA1 ASP 389 H 0.01 0.23 -0.00 -0.55 8.40 8.09 2qbyA1 ASP 389 HA 0.03 0.13 0.51 -0.75 4.63 4.55 2qbyA1 ASP 389 HB2 0.02 0.02 -0.11 -0.04 2.71 2.59 2qbyA1 ASP 389 HB3 0.03 -0.04 0.04 -0.04 2.70 2.70