============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 1 1.000 4.294 29.064 10.638 -99.200 -91.000 TYR 12 0.840 9.185 11.420 -1.547 -99.200 -91.000 TRP 24 1.040 0.547 20.355 0.520 -99.200 -91.000 TRP6 24 1.020 -0.323 22.250 1.643 -99.200 -91.000 TYR 40 0.840 -7.931 15.230 0.573 -99.200 -91.000 PHE 67 1.000 -2.000 12.604 11.704 -99.200 -91.000 TYR 70 0.840 4.898 1.930 17.453 -99.200 -91.000 TRP 75 1.040 -7.020 5.062 19.861 -99.200 -91.000 TRP6 75 1.020 -8.410 4.799 17.965 -99.200 -91.000 PHE 119 1.000 0.424 -18.042 5.424 -99.200 -91.000 PHE 132 1.000 -9.772 15.623 8.162 -99.200 -91.000 HIS 133 0.900 -15.989 10.958 6.644 -99.200 -91.000 PHE 137 1.000 -9.045 14.278 12.749 -99.200 -91.000 HIS 138 0.900 -17.070 11.927 11.523 -99.200 -91.000 TYR 140 0.840 -16.498 5.718 9.823 -99.200 -91.000 PHE 147 1.000 -11.580 -3.062 5.866 -99.200 -91.000 TYR 149 0.840 -7.770 -10.322 -4.220 -99.200 -91.000 HIS 153 0.900 -17.856 2.405 -0.834 -99.200 -91.000 PHE 199 1.000 -0.940 -7.567 -14.880 -99.200 -91.000 HIS 230 0.900 4.986 -14.188 -8.014 -99.200 -91.000 PHE 233 1.000 6.359 -9.744 -6.488 -99.200 -91.000 TRP 262 1.040 1.411 -2.391 -9.398 -99.200 -91.000 TRP6 262 1.020 2.621 -2.347 -11.414 -99.200 -91.000 TRP 265 1.040 -2.092 7.961 -7.116 -99.200 -91.000 TRP6 265 1.020 -1.022 9.069 -5.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gquA1 PHE 2 HA -0.02 0.02 0.13 -0.75 4.62 4.00 2gquA1 PHE 2 HB2 -0.00 -0.06 0.07 -0.04 3.15 3.11 2gquA1 PHE 2 HB3 -0.02 0.01 0.12 -0.04 3.06 3.13 2gquA1 PHE 2 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.24 2gquA1 PHE 2 HE2 -0.00 0.00 0.01 -0.04 7.38 7.34 2gquA1 PHE 2 HZ -0.00 0.00 0.00 -0.04 7.32 7.29 2gquA1 MET 3 H 0.02 0.11 0.09 -0.55 8.47 8.14 2gquA1 MET 3 HA 0.05 0.05 0.64 -0.75 4.52 4.51 2gquA1 MET 3 HB2 0.07 0.31 0.24 -0.04 2.15 2.73 2gquA1 MET 3 HB3 0.09 -0.15 0.13 -0.04 2.03 2.06 2gquA1 MET 3 HG2 0.02 -0.02 -0.02 -0.04 2.63 2.56 2gquA1 MET 3 HG3 0.01 0.10 -0.25 -0.04 2.56 2.37 2gquA1 MET 3 HE3 0.24 -0.01 0.04 -0.04 2.10 2.33 2gquA1 ARG 4 H -0.01 0.11 0.23 -0.55 8.46 8.25 2gquA1 ARG 4 HA -0.10 0.09 0.64 -0.75 4.34 4.22 2gquA1 ARG 4 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 2gquA1 ARG 4 HB3 -0.02 -0.07 0.20 -0.04 1.80 1.88 2gquA1 ARG 4 HG2 -0.06 0.04 -0.22 -0.04 1.67 1.38 2gquA1 ARG 4 HG3 -0.04 0.03 0.00 -0.04 1.67 1.62 2gquA1 ARG 4 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2gquA1 ARG 4 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2gquA1 VAL 5 H -0.24 0.27 0.22 -0.55 8.24 7.93 2gquA1 VAL 5 HA -0.45 0.41 0.90 -0.75 4.13 4.23 2gquA1 VAL 5 HB -0.56 -0.03 0.10 -0.04 2.12 1.59 2gquA1 VAL 5 HG13 -0.76 -0.01 -0.21 -0.04 0.97 -0.05 2gquA1 VAL 5 HG23 -1.59 0.02 -0.21 -0.04 0.95 -0.87 2gquA1 GLU 6 H -0.16 0.55 0.27 -0.55 8.60 8.71 2gquA1 GLU 6 HA -0.10 0.09 0.60 -0.75 4.29 4.13 2gquA1 GLU 6 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 2gquA1 GLU 6 HB3 -0.07 0.01 -0.23 -0.04 1.99 1.66 2gquA1 GLU 6 HG2 -0.03 -0.04 -0.11 -0.04 2.34 2.12 2gquA1 GLU 6 HG3 -0.02 0.06 -0.43 -0.04 2.34 1.91 2gquA1 ARG 7 H -0.03 0.13 0.17 -0.55 8.46 8.17 2gquA1 ARG 7 HA -0.01 0.24 0.91 -0.75 4.34 4.73 2gquA1 ARG 7 HB2 -0.00 -0.04 0.16 -0.04 1.90 1.98 2gquA1 ARG 7 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 2gquA1 ARG 7 HG2 -0.00 -0.06 -0.05 -0.04 1.67 1.51 2gquA1 ARG 7 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.63 2gquA1 ARG 7 HD2 0.02 0.05 -0.27 -0.04 3.22 2.98 2gquA1 ARG 7 HD3 0.02 0.01 -0.12 -0.04 3.22 3.09 2gquA1 VAL 8 H -0.00 0.67 0.43 -0.55 8.24 8.79 2gquA1 VAL 8 HA 0.06 0.16 0.78 -0.75 4.13 4.37 2gquA1 VAL 8 HB 0.20 0.00 0.02 -0.04 2.12 2.30 2gquA1 VAL 8 HG13 -0.03 0.03 -0.27 -0.04 0.97 0.66 2gquA1 VAL 8 HG23 -0.26 0.01 -0.25 -0.04 0.95 0.41 2gquA1 LEU 9 H 0.13 0.19 0.10 -0.55 8.37 8.23 2gquA1 LEU 9 HA 0.06 0.18 0.61 -0.75 4.35 4.45 2gquA1 LEU 9 HB2 0.07 -0.03 0.13 -0.04 1.64 1.78 2gquA1 LEU 9 HB3 0.05 0.10 0.05 -0.04 1.64 1.80 2gquA1 LEU 9 HG 0.05 -0.04 -0.11 -0.04 1.64 1.50 2gquA1 LEU 9 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 2gquA1 LEU 9 HD23 0.03 0.02 -0.05 -0.04 0.89 0.86 2gquA1 LEU 10 H 0.08 0.76 -0.10 -0.55 8.37 8.56 2gquA1 LEU 10 HA 0.20 0.05 0.21 -0.75 4.35 4.05 2gquA1 LEU 10 HB2 0.08 0.01 -0.07 -0.04 1.64 1.62 2gquA1 LEU 10 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.62 2gquA1 LEU 10 HG 0.08 0.05 -0.16 -0.04 1.64 1.57 2gquA1 LEU 10 HD13 0.27 -0.01 -0.14 -0.04 0.93 1.01 2gquA1 LEU 10 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 2gquA1 LYS 11 H 0.05 0.40 -0.46 -0.55 8.42 7.86 2gquA1 LYS 11 HA -0.02 0.07 -0.10 -0.75 4.32 3.53 2gquA1 LYS 11 HB2 -0.01 0.27 -0.33 -0.04 1.87 1.76 2gquA1 LYS 11 HB3 0.00 -0.08 -0.12 -0.04 1.79 1.54 2gquA1 LYS 11 HG2 0.04 -0.08 -0.12 -0.04 1.46 1.26 2gquA1 LYS 11 HG3 0.01 0.06 -0.31 -0.04 1.46 1.17 2gquA1 LYS 11 HD2 -0.00 0.10 -0.03 -0.04 1.69 1.71 2gquA1 LYS 11 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 2gquA1 LYS 11 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2gquA1 LYS 11 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2gquA1 ASP 12 H 0.11 0.45 -0.41 -0.55 8.40 8.00 2gquA1 ASP 12 HA -0.09 0.13 0.48 -0.75 4.63 4.40 2gquA1 ASP 12 HB2 0.04 0.12 0.05 -0.04 2.71 2.88 2gquA1 ASP 12 HB3 -0.27 -0.03 0.10 -0.04 2.70 2.46 2gquA1 TYR 13 H 0.12 0.50 -0.51 -0.55 8.29 7.86 2gquA1 TYR 13 HA -0.02 0.17 0.75 -0.75 4.56 4.71 2gquA1 TYR 13 HB2 -0.01 -0.01 -0.03 -0.04 3.06 2.97 2gquA1 TYR 13 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 2gquA1 TYR 13 HD2 0.01 0.05 -0.14 -0.04 7.15 7.03 2gquA1 TYR 13 HE2 0.02 -0.05 -0.09 -0.04 6.85 6.68 2gquA1 THR 14 H -0.03 0.29 -0.08 -0.55 8.28 7.91 2gquA1 THR 14 HA -0.09 0.19 0.99 -0.75 4.39 4.72 2gquA1 THR 14 HB -0.20 0.01 0.25 -0.04 4.32 4.34 2gquA1 THR 14 HG23 -0.17 -0.03 -0.08 -0.04 1.22 0.91 2gquA1 THR 15 H -0.12 0.49 0.25 -0.55 8.28 8.35 2gquA1 THR 15 HA -0.06 0.09 0.47 -0.75 4.39 4.14 2gquA1 THR 15 HB -0.03 0.00 0.23 -0.04 4.32 4.48 2gquA1 THR 15 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 2gquA1 LEU 16 H -0.18 0.09 -0.09 -0.55 8.37 7.65 2gquA1 LEU 16 HA -0.09 0.01 0.27 -0.75 4.35 3.79 2gquA1 LEU 16 HB2 -0.35 0.02 -0.12 -0.04 1.64 1.15 2gquA1 LEU 16 HB3 -0.28 -0.02 -0.01 -0.04 1.64 1.28 2gquA1 LEU 16 HG -0.18 -0.04 -0.27 -0.04 1.64 1.12 2gquA1 LEU 16 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2gquA1 LEU 16 HD23 -0.63 -0.01 -0.09 -0.04 0.89 0.12 2gquA1 GLY 17 H -0.11 0.11 -0.35 -0.55 8.43 7.54 2gquA1 GLY 17 HA2 -0.06 0.44 0.39 -0.51 4.01 4.27 2gquA1 GLY 17 HA3 -0.05 0.07 0.39 -0.51 4.01 3.90 2gquA1 VAL 18 H -0.11 0.08 -0.06 -0.55 8.24 7.60 2gquA1 VAL 18 HA -0.04 0.22 0.77 -0.75 4.13 4.33 2gquA1 VAL 18 HB -0.05 -0.20 -0.01 -0.04 2.12 1.82 2gquA1 VAL 18 HG13 -0.05 0.11 -0.42 -0.04 0.97 0.57 2gquA1 VAL 18 HG23 -0.15 0.00 -0.15 -0.04 0.95 0.60 2gquA1 GLY 19 H -0.01 0.08 0.00 -0.55 8.43 7.96 2gquA1 GLY 19 HA2 0.01 0.19 0.04 -0.51 4.01 3.74 2gquA1 GLY 19 HA3 0.01 0.14 0.63 -0.51 4.01 4.27 2gquA1 GLY 20 H 0.04 0.45 0.06 -0.55 8.43 8.44 2gquA1 GLY 20 HA2 0.03 0.08 0.55 -0.51 4.01 4.16 2gquA1 GLY 20 HA3 0.04 0.24 0.18 -0.51 4.01 3.96 2gquA1 PRO 21 HA 0.04 0.30 0.62 -0.51 4.44 4.89 2gquA1 PRO 21 HB2 0.02 0.04 -0.03 -0.04 2.28 2.28 2gquA1 PRO 21 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 2gquA1 PRO 21 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2gquA1 PRO 21 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 2gquA1 PRO 21 HD2 0.03 0.27 -0.12 -0.04 3.68 3.82 2gquA1 PRO 21 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 2gquA1 ALA 22 H 0.03 0.56 0.41 -0.55 8.40 8.85 2gquA1 ALA 22 HA 0.04 0.29 0.61 -0.75 4.34 4.52 2gquA1 ALA 22 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.37 2gquA1 GLU 23 H 0.07 0.34 0.12 -0.55 8.60 8.58 2gquA1 GLU 23 HA 0.04 0.10 0.73 -0.75 4.29 4.40 2gquA1 GLU 23 HB2 0.10 0.01 0.03 -0.04 2.09 2.18 2gquA1 GLU 23 HB3 0.20 0.06 0.14 -0.04 1.99 2.35 2gquA1 GLU 23 HG2 0.26 -0.00 -0.26 -0.04 2.34 2.29 2gquA1 GLU 23 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.14 2gquA1 LEU 24 H -0.01 0.75 0.34 -0.55 8.37 8.91 2gquA1 LEU 24 HA 0.13 0.25 0.82 -0.75 4.35 4.80 2gquA1 LEU 24 HB2 -0.14 -0.03 -0.04 -0.04 1.64 1.39 2gquA1 LEU 24 HB3 -0.09 -0.02 0.13 -0.04 1.64 1.62 2gquA1 LEU 24 HG -0.02 -0.02 -0.34 -0.04 1.64 1.22 2gquA1 LEU 24 HD13 -0.06 0.05 -0.15 -0.04 0.93 0.73 2gquA1 LEU 24 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.34 2gquA1 TRP 25 H 0.36 0.88 0.41 -0.55 7.97 9.06 2gquA1 TRP 25 HA -0.02 0.24 0.92 -0.75 4.62 5.00 2gquA1 TRP 25 HB2 -0.04 0.00 0.10 -0.04 3.23 3.25 2gquA1 TRP 25 HB3 -0.04 -0.05 -0.06 -0.04 3.23 3.05 2gquA1 TRP 25 HD1 -0.03 0.09 -0.25 -0.04 7.22 6.99 2gquA1 TRP 25 HE1 -0.02 -0.01 -0.09 -0.04 10.20 10.04 2gquA1 TRP 25 HE3 -0.04 -0.05 -0.09 -0.04 7.59 7.37 2gquA1 TRP 25 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 2gquA1 TRP 25 HZ3 -0.04 -0.04 -0.12 -0.04 7.13 6.89 2gquA1 TRP 25 HH2 -0.04 -0.01 -0.06 -0.04 7.19 7.05 2gquA1 THR 26 H 0.03 0.71 0.26 -0.55 8.28 8.73 2gquA1 THR 26 HA 0.09 0.17 0.91 -0.75 4.39 4.81 2gquA1 THR 26 HB 0.04 -0.06 0.21 -0.04 4.32 4.46 2gquA1 THR 26 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.07 2gquA1 VAL 27 H 0.09 0.80 0.37 -0.55 8.24 8.95 2gquA1 VAL 27 HA 0.13 0.05 0.64 -0.75 4.13 4.20 2gquA1 VAL 27 HB -0.02 0.11 0.11 -0.04 2.12 2.28 2gquA1 VAL 27 HG13 0.13 -0.07 -0.24 -0.04 0.97 0.75 2gquA1 VAL 27 HG23 0.04 0.05 -0.19 -0.04 0.95 0.81 2gquA1 GLU 28 H 0.14 0.10 0.19 -0.55 8.60 8.49 2gquA1 GLU 28 HA 0.20 0.27 0.65 -0.75 4.29 4.65 2gquA1 GLU 28 HB2 0.07 0.06 0.04 -0.04 2.09 2.23 2gquA1 GLU 28 HB3 0.04 -0.07 0.07 -0.04 1.99 2.00 2gquA1 GLU 28 HG2 0.09 -0.08 -0.27 -0.04 2.34 2.04 2gquA1 GLU 28 HG3 0.08 0.12 -0.22 -0.04 2.34 2.27 2gquA1 THR 29 H 0.17 0.09 0.16 -0.55 8.28 8.15 2gquA1 THR 29 HA -0.16 0.26 0.95 -0.75 4.39 4.68 2gquA1 THR 29 HB -0.03 0.01 0.16 -0.04 4.32 4.41 2gquA1 THR 29 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 2gquA1 ARG 30 H -0.09 0.23 0.15 -0.55 8.46 8.20 2gquA1 ARG 30 HA 0.37 0.13 0.39 -0.75 4.34 4.47 2gquA1 ARG 30 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 2gquA1 ARG 30 HB3 0.07 0.09 -0.01 -0.04 1.80 1.91 2gquA1 ARG 30 HG2 -0.44 0.03 -0.00 -0.04 1.67 1.22 2gquA1 ARG 30 HG3 -0.28 -0.03 0.06 -0.04 1.67 1.37 2gquA1 ARG 30 HD2 -0.28 0.01 0.01 -0.04 3.22 2.91 2gquA1 ARG 30 HD3 -0.76 0.03 -0.02 -0.04 3.22 2.43 2gquA1 GLU 31 H 0.05 0.08 -0.11 -0.55 8.60 8.06 2gquA1 GLU 31 HA 0.08 0.16 0.39 -0.75 4.29 4.16 2gquA1 GLU 31 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 2gquA1 GLU 31 HB3 0.05 0.10 -0.00 -0.04 1.99 2.10 2gquA1 GLU 31 HG2 0.03 -0.08 0.03 -0.04 2.34 2.28 2gquA1 GLU 31 HG3 0.03 0.07 0.01 -0.04 2.34 2.41 2gquA1 GLU 32 H 0.08 -0.02 -0.29 -0.55 8.60 7.81 2gquA1 GLU 32 HA 0.08 0.15 0.49 -0.75 4.29 4.26 2gquA1 GLU 32 HB2 0.12 -0.18 0.19 -0.04 2.09 2.17 2gquA1 GLU 32 HB3 0.12 0.07 0.06 -0.04 1.99 2.19 2gquA1 GLU 32 HG2 0.10 0.15 0.04 -0.04 2.34 2.60 2gquA1 GLU 32 HG3 0.08 -0.05 0.02 -0.04 2.34 2.35 2gquA1 LEU 33 H 0.06 0.41 -0.20 -0.55 8.37 8.09 2gquA1 LEU 33 HA -0.20 0.05 0.46 -0.75 4.35 3.90 2gquA1 LEU 33 HB2 -0.10 -0.04 0.02 -0.04 1.64 1.48 2gquA1 LEU 33 HB3 -0.23 0.14 0.07 -0.04 1.64 1.58 2gquA1 LEU 33 HG -1.22 0.04 -0.24 -0.04 1.64 0.19 2gquA1 LEU 33 HD13 -0.42 -0.00 -0.05 -0.04 0.93 0.41 2gquA1 LEU 33 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.21 2gquA1 LYS 34 H -0.10 0.37 -0.19 -0.55 8.42 7.95 2gquA1 LYS 34 HA -0.02 0.04 0.34 -0.75 4.32 3.91 2gquA1 LYS 34 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 2gquA1 LYS 34 HB3 0.07 0.02 -0.00 -0.04 1.79 1.84 2gquA1 LYS 34 HG2 0.29 0.05 -0.05 -0.04 1.46 1.71 2gquA1 LYS 34 HG3 0.09 0.07 0.01 -0.04 1.46 1.59 2gquA1 LYS 34 HD2 0.26 -0.06 -0.06 -0.04 1.69 1.79 2gquA1 LYS 34 HD3 0.13 -0.09 -0.03 -0.04 1.68 1.64 2gquA1 LYS 34 HE2 0.09 0.00 -0.00 -0.04 2.99 3.03 2gquA1 LYS 34 HE3 0.12 0.19 0.04 -0.04 2.99 3.30 2gquA1 ARG 35 H -0.01 0.29 -0.29 -0.55 8.46 7.90 2gquA1 ARG 35 HA -0.01 0.07 0.45 -0.75 4.34 4.10 2gquA1 ARG 35 HB2 0.05 -0.02 0.08 -0.04 1.90 1.98 2gquA1 ARG 35 HB3 0.08 0.04 0.16 -0.04 1.80 2.03 2gquA1 ARG 35 HG2 0.22 -0.01 -0.11 -0.04 1.67 1.73 2gquA1 ARG 35 HG3 0.07 -0.00 -0.02 -0.04 1.67 1.68 2gquA1 ARG 35 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.24 2gquA1 ARG 35 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2gquA1 ALA 36 H -0.09 0.48 -0.08 -0.55 8.40 8.17 2gquA1 ALA 36 HA -0.65 0.02 0.25 -0.75 4.34 3.20 2gquA1 ALA 36 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 2gquA1 THR 37 H -0.26 0.35 -0.44 -0.55 8.28 7.39 2gquA1 THR 37 HA -0.40 0.17 0.59 -0.75 4.39 4.00 2gquA1 THR 37 HB -0.18 -0.06 0.12 -0.04 4.32 4.16 2gquA1 THR 37 HG23 -0.74 -0.01 -0.07 -0.04 1.22 0.36 2gquA1 GLU 38 H -0.17 0.39 -0.47 -0.55 8.60 7.80 2gquA1 GLU 38 HA -0.02 0.05 0.52 -0.75 4.29 4.08 2gquA1 GLU 38 HB2 -0.08 0.09 0.08 -0.04 2.09 2.14 2gquA1 GLU 38 HB3 -0.03 -0.10 0.10 -0.04 1.99 1.92 2gquA1 GLU 38 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2gquA1 GLU 38 HG3 -0.04 0.20 0.13 -0.04 2.34 2.59 2gquA1 ALA 39 H -0.13 0.25 -0.25 -0.55 8.40 7.72 2gquA1 ALA 39 HA -0.04 0.13 0.67 -0.75 4.34 4.34 2gquA1 ALA 39 HB3 -0.10 -0.00 0.03 -0.04 1.41 1.29 2gquA1 PRO 40 HA -0.18 0.04 0.44 -0.51 4.44 4.23 2gquA1 PRO 40 HB2 -0.12 -0.04 0.07 -0.04 2.28 2.15 2gquA1 PRO 40 HB3 -0.16 0.03 0.09 -0.04 2.02 1.95 2gquA1 PRO 40 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 2gquA1 PRO 40 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 2gquA1 PRO 40 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 2gquA1 PRO 40 HD3 -0.05 0.15 0.19 -0.04 3.65 3.89 2gquA1 TYR 41 H -0.56 0.19 0.28 -0.55 8.29 7.65 2gquA1 TYR 41 HA -0.21 0.23 0.96 -0.75 4.56 4.79 2gquA1 TYR 41 HB2 -0.19 0.02 0.04 -0.04 3.06 2.88 2gquA1 TYR 41 HB3 -0.25 0.15 -0.11 -0.04 2.98 2.72 2gquA1 TYR 41 HD2 -0.11 0.16 -0.21 -0.04 7.15 6.95 2gquA1 TYR 41 HE2 -0.03 0.06 -0.04 -0.04 6.85 6.80 2gquA1 ARG 42 H -0.07 0.72 0.38 -0.55 8.46 8.94 2gquA1 ARG 42 HA -0.13 0.16 0.67 -0.75 4.34 4.28 2gquA1 ARG 42 HB2 -0.55 -0.04 -0.04 -0.04 1.90 1.24 2gquA1 ARG 42 HB3 -0.60 0.01 0.06 -0.04 1.80 1.23 2gquA1 ARG 42 HG2 -0.57 0.07 -0.01 -0.04 1.67 1.11 2gquA1 ARG 42 HG3 -0.46 -0.05 -0.31 -0.04 1.67 0.82 2gquA1 ARG 42 HD2 -1.14 -0.01 -0.12 -0.04 3.22 1.91 2gquA1 ARG 42 HD3 -2.54 0.00 -0.06 -0.04 3.22 0.58 2gquA1 VAL 43 H 0.16 0.19 0.13 -0.55 8.24 8.17 2gquA1 VAL 43 HA 0.13 0.24 1.12 -0.75 4.13 4.86 2gquA1 VAL 43 HB 0.14 -0.03 0.08 -0.04 2.12 2.26 2gquA1 VAL 43 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2gquA1 VAL 43 HG23 0.11 0.00 -0.12 -0.04 0.95 0.91 2gquA1 LEU 44 H 0.16 0.82 0.29 -0.55 8.37 9.09 2gquA1 LEU 44 HA 0.16 0.04 0.89 -0.75 4.35 4.68 2gquA1 LEU 44 HB2 0.29 -0.04 -0.10 -0.04 1.64 1.76 2gquA1 LEU 44 HB3 0.13 0.05 0.02 -0.04 1.64 1.79 2gquA1 LEU 44 HG 0.05 0.26 -0.18 -0.04 1.64 1.73 2gquA1 LEU 44 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2gquA1 LEU 44 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 2gquA1 GLY 45 H 0.01 0.06 0.09 -0.55 8.43 8.04 2gquA1 GLY 45 HA2 0.04 0.23 0.85 -0.51 4.01 4.62 2gquA1 GLY 45 HA3 0.02 -0.15 0.49 -0.51 4.01 3.86 2gquA1 ASN 46 H -0.00 -0.06 0.23 -0.55 8.53 8.15 2gquA1 ASN 46 HA 0.02 0.29 0.66 -0.75 4.76 4.97 2gquA1 ASN 46 HB2 0.00 -0.15 0.03 -0.04 2.88 2.73 2gquA1 ASN 46 HB3 -0.01 0.09 0.17 -0.04 2.79 3.00 2gquA1 ASN 46 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2gquA1 ASN 46 HD22 -0.01 0.50 0.12 -0.04 7.74 8.31 2gquA1 GLY 47 H -0.07 -0.12 -0.34 -0.55 8.43 7.36 2gquA1 GLY 47 HA2 -0.21 -0.05 0.35 -0.51 4.01 3.58 2gquA1 GLY 47 HA3 -0.12 0.41 0.54 -0.51 4.01 4.33 2gquA1 SER 48 H -0.09 -0.03 -0.13 -0.55 8.46 7.67 2gquA1 SER 48 HA -0.10 0.14 0.79 -0.75 4.49 4.57 2gquA1 SER 48 HB2 -0.03 0.04 0.10 -0.04 3.95 4.03 2gquA1 SER 48 HB3 -0.04 0.17 0.02 -0.04 3.93 4.05 2gquA1 ASN 49 H -0.15 -0.07 -0.09 -0.55 8.53 7.68 2gquA1 ASN 49 HA -0.04 0.40 0.86 -0.75 4.76 5.23 2gquA1 ASN 49 HB2 -0.02 -0.02 -0.06 -0.04 2.88 2.74 2gquA1 ASN 49 HB3 -0.05 -0.06 0.07 -0.04 2.79 2.71 2gquA1 ASN 49 HD21 0.05 0.50 0.04 -0.04 7.03 7.58 2gquA1 ASN 49 HD22 0.01 -0.08 0.07 -0.04 7.74 7.70 2gquA1 LEU 50 H -0.33 0.16 -0.19 -0.55 8.37 7.47 2gquA1 LEU 50 HA -0.38 0.36 0.85 -0.75 4.35 4.44 2gquA1 LEU 50 HB2 -0.45 0.01 0.08 -0.04 1.64 1.23 2gquA1 LEU 50 HB3 -0.67 0.02 -0.18 -0.04 1.64 0.77 2gquA1 LEU 50 HG -0.47 -0.23 -0.09 -0.04 1.64 0.81 2gquA1 LEU 50 HD13 -1.21 0.02 -0.03 -0.04 0.93 -0.34 2gquA1 LEU 50 HD23 -0.89 0.05 -0.14 -0.04 0.89 -0.13 2gquA1 LEU 51 H -0.29 0.83 0.26 -0.55 8.37 8.63 2gquA1 LEU 51 HA -0.46 0.11 0.78 -0.75 4.35 4.03 2gquA1 LEU 51 HB2 -0.70 0.04 -0.03 -0.04 1.64 0.91 2gquA1 LEU 51 HB3 -0.08 0.06 0.07 -0.04 1.64 1.65 2gquA1 LEU 51 HG -0.04 -0.07 -0.27 -0.04 1.64 1.22 2gquA1 LEU 51 HD13 -0.22 -0.00 -0.12 -0.04 0.93 0.55 2gquA1 LEU 51 HD23 0.18 0.00 -0.12 -0.04 0.89 0.91 2gquA1 VAL 52 H -0.20 0.27 -0.09 -0.55 8.24 7.68 2gquA1 VAL 52 HA 0.06 0.16 0.87 -0.75 4.13 4.47 2gquA1 VAL 52 HB -0.04 0.08 0.07 -0.04 2.12 2.18 2gquA1 VAL 52 HG13 0.16 0.02 -0.10 -0.04 0.97 1.01 2gquA1 VAL 52 HG23 -0.18 0.01 -0.15 -0.04 0.95 0.59 2gquA1 LEU 53 H 0.09 0.92 0.35 -0.55 8.37 9.18 2gquA1 LEU 53 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2gquA1 LEU 53 HB2 0.06 0.14 0.22 -0.04 1.64 2.02 2gquA1 LEU 53 HB3 0.04 -0.15 0.15 -0.04 1.64 1.64 2gquA1 LEU 53 HG 0.07 0.20 -0.06 -0.04 1.64 1.81 2gquA1 LEU 53 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 2gquA1 LEU 53 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 2gquA1 ASP 54 H 0.02 0.11 0.19 -0.55 8.40 8.18 2gquA1 ASP 54 HA 0.02 0.05 0.39 -0.75 4.63 4.34 2gquA1 ASP 54 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 2gquA1 ASP 54 HB3 0.02 0.13 0.14 -0.04 2.70 2.94 2gquA1 GLU 55 H 0.03 0.03 -0.22 -0.55 8.60 7.90 2gquA1 GLU 55 HA 0.02 0.13 0.62 -0.75 4.29 4.31 2gquA1 GLU 55 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 2gquA1 GLU 55 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 2gquA1 GLU 55 HG2 0.03 0.25 -0.14 -0.04 2.34 2.45 2gquA1 GLU 55 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 2gquA1 GLY 56 H 0.05 0.23 -0.35 -0.55 8.43 7.81 2gquA1 GLY 56 HA2 0.08 -0.06 0.11 -0.51 4.01 3.63 2gquA1 GLY 56 HA3 0.05 0.34 0.22 -0.51 4.01 4.11 2gquA1 VAL 57 H 0.05 0.45 0.20 -0.55 8.24 8.40 2gquA1 VAL 57 HA -0.02 0.18 0.86 -0.75 4.13 4.40 2gquA1 VAL 57 HB -0.17 -0.04 0.03 -0.04 2.12 1.89 2gquA1 VAL 57 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.59 2gquA1 VAL 57 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 2gquA1 PRO 58 HA -0.01 0.15 0.68 -0.51 4.44 4.74 2gquA1 PRO 58 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.23 2gquA1 PRO 58 HB3 -0.02 0.02 0.06 -0.04 2.02 2.03 2gquA1 PRO 58 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 2gquA1 PRO 58 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 2gquA1 PRO 58 HD2 -0.10 0.05 0.20 -0.04 3.68 3.80 2gquA1 PRO 58 HD3 -0.04 0.16 0.15 -0.04 3.65 3.88 2gquA1 GLU 59 H -0.12 0.00 -0.13 -0.55 8.60 7.81 2gquA1 GLU 59 HA -0.08 0.13 0.43 -0.75 4.29 4.01 2gquA1 GLU 59 HB2 -0.22 -0.07 -0.17 -0.04 2.09 1.59 2gquA1 GLU 59 HB3 -0.16 0.14 -0.28 -0.04 1.99 1.64 2gquA1 GLU 59 HG2 -0.21 0.03 -0.18 -0.04 2.34 1.94 2gquA1 GLU 59 HG3 -0.14 0.02 -0.11 -0.04 2.34 2.06 2gquA1 ARG 60 H -0.11 0.46 0.27 -0.55 8.46 8.52 2gquA1 ARG 60 HA 0.05 0.08 0.63 -0.75 4.34 4.35 2gquA1 ARG 60 HB2 -0.33 0.04 0.15 -0.04 1.90 1.72 2gquA1 ARG 60 HB3 -0.87 -0.04 0.01 -0.04 1.80 0.86 2gquA1 ARG 60 HG2 -0.16 -0.06 0.05 -0.04 1.67 1.45 2gquA1 ARG 60 HG3 -0.21 0.03 0.11 -0.04 1.67 1.57 2gquA1 ARG 60 HD2 -0.56 0.14 0.02 -0.04 3.22 2.78 2gquA1 ARG 60 HD3 -1.84 -0.02 0.06 -0.04 3.22 1.38 2gquA1 VAL 61 H 0.15 0.73 0.38 -0.55 8.24 8.95 2gquA1 VAL 61 HA 0.02 0.15 0.92 -0.75 4.13 4.47 2gquA1 VAL 61 HB 0.10 -0.02 0.03 -0.04 2.12 2.19 2gquA1 VAL 61 HG13 0.23 -0.02 -0.24 -0.04 0.97 0.90 2gquA1 VAL 61 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 2gquA1 ILE 62 H 0.06 0.75 0.37 -0.55 8.25 8.88 2gquA1 ILE 62 HA 0.10 0.24 0.92 -0.75 4.18 4.69 2gquA1 ILE 62 HB -0.04 0.01 0.14 -0.04 1.89 1.97 2gquA1 ILE 62 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.21 2gquA1 ILE 62 HG13 -0.14 0.01 -0.23 -0.04 1.21 0.81 2gquA1 ILE 62 HG23 -0.11 -0.03 -0.20 -0.04 0.93 0.56 2gquA1 ILE 62 HD13 -0.44 0.02 -0.20 -0.04 0.88 0.22 2gquA1 ARG 63 H 0.08 0.68 0.43 -0.55 8.46 9.10 2gquA1 ARG 63 HA 0.05 0.28 1.00 -0.75 4.34 4.92 2gquA1 ARG 63 HB2 0.07 -0.00 -0.04 -0.04 1.90 1.89 2gquA1 ARG 63 HB3 0.07 0.09 0.06 -0.04 1.80 1.97 2gquA1 ARG 63 HG2 0.04 0.02 -0.14 -0.04 1.67 1.54 2gquA1 ARG 63 HG3 0.08 0.08 0.13 -0.04 1.67 1.91 2gquA1 ARG 63 HD2 0.06 -0.02 -0.14 -0.04 3.22 3.08 2gquA1 ARG 63 HD3 0.08 -0.08 -0.12 -0.04 3.22 3.05 2gquA1 LEU 64 H 0.02 0.25 0.16 -0.55 8.37 8.26 2gquA1 LEU 64 HA -0.03 0.16 0.85 -0.75 4.35 4.57 2gquA1 LEU 64 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 2gquA1 LEU 64 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.45 2gquA1 LEU 64 HG -0.12 0.02 -0.08 -0.04 1.64 1.41 2gquA1 LEU 64 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 2gquA1 LEU 64 HD23 -0.63 0.01 -0.14 -0.04 0.89 0.08 2gquA1 ALA 65 H 0.21 0.80 0.30 -0.55 8.40 9.16 2gquA1 ALA 65 HA 0.14 0.19 0.64 -0.75 4.34 4.55 2gquA1 ALA 65 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.41 2gquA1 GLY 66 H 0.08 0.17 0.10 -0.55 8.43 8.24 2gquA1 GLY 66 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 2gquA1 GLY 66 HA3 0.04 0.04 0.50 -0.51 4.01 4.07 2gquA1 GLU 67 H -0.13 0.61 0.43 -0.55 8.60 8.96 2gquA1 GLU 67 HA -0.12 0.03 0.39 -0.75 4.29 3.84 2gquA1 GLU 67 HB2 -0.24 0.02 0.27 -0.04 2.09 2.10 2gquA1 GLU 67 HB3 -0.66 -0.01 0.11 -0.04 1.99 1.39 2gquA1 GLU 67 HG2 -0.20 -0.00 0.15 -0.04 2.34 2.25 2gquA1 GLU 67 HG3 -0.18 0.01 0.09 -0.04 2.34 2.21 2gquA1 PHE 68 H -0.06 0.56 -0.25 -0.55 8.34 8.03 2gquA1 PHE 68 HA 0.06 0.11 0.56 -0.75 4.62 4.59 2gquA1 PHE 68 HB2 0.05 0.14 -0.18 -0.04 3.15 3.11 2gquA1 PHE 68 HB3 0.06 -0.14 0.11 -0.04 3.06 3.06 2gquA1 PHE 68 HD2 0.04 0.25 0.02 -0.04 7.28 7.55 2gquA1 PHE 68 HE2 0.04 -0.05 -0.29 -0.04 7.38 7.04 2gquA1 PHE 68 HZ 0.04 -0.04 -0.32 -0.04 7.32 6.96 2gquA1 GLN 69 H 0.11 0.52 -0.61 -0.55 8.47 7.94 2gquA1 GLN 69 HA 0.15 0.07 0.57 -0.75 4.36 4.40 2gquA1 GLN 69 HB2 0.10 0.09 -0.08 -0.04 2.15 2.23 2gquA1 GLN 69 HB3 0.11 -0.03 0.01 -0.04 2.02 2.07 2gquA1 GLN 69 HG2 0.10 0.10 -0.20 -0.04 2.40 2.36 2gquA1 GLN 69 HG3 0.13 0.04 -0.20 -0.04 2.39 2.31 2gquA1 GLN 69 HE21 0.07 0.02 0.03 -0.04 6.97 7.05 2gquA1 GLN 69 HE22 0.09 -0.09 0.02 -0.04 7.69 7.67 2gquA1 THR 70 H 0.08 0.26 -0.18 -0.55 8.28 7.89 2gquA1 THR 70 HA 0.08 0.12 0.73 -0.75 4.39 4.56 2gquA1 THR 70 HB -0.02 -0.00 0.07 -0.04 4.32 4.32 2gquA1 THR 70 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2gquA1 TYR 71 H -0.19 0.26 0.21 -0.55 8.29 8.02 2gquA1 TYR 71 HA 0.08 0.23 0.86 -0.75 4.56 4.99 2gquA1 TYR 71 HB2 0.06 0.00 -0.03 -0.04 3.06 3.04 2gquA1 TYR 71 HB3 0.07 0.05 -0.27 -0.04 2.98 2.79 2gquA1 TYR 71 HD2 0.03 0.05 -0.23 -0.04 7.15 6.96 2gquA1 TYR 71 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2gquA1 ASP 72 H 0.18 0.63 0.05 -0.55 8.40 8.71 2gquA1 ASP 72 HA 0.01 0.13 0.59 -0.75 4.63 4.61 2gquA1 ASP 72 HB2 0.02 0.08 -0.02 -0.04 2.71 2.75 2gquA1 ASP 72 HB3 0.08 -0.07 0.11 -0.04 2.70 2.78 2gquA1 LEU 73 H 0.14 0.20 -0.00 -0.55 8.37 8.16 2gquA1 LEU 73 HA 0.08 0.08 0.27 -0.75 4.35 4.04 2gquA1 LEU 73 HB2 0.06 -0.01 0.02 -0.04 1.64 1.67 2gquA1 LEU 73 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 2gquA1 LEU 73 HG 0.19 -0.05 -0.07 -0.04 1.64 1.67 2gquA1 LEU 73 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.67 2gquA1 LEU 73 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 2gquA1 LYS 74 H 0.03 -0.02 -0.43 -0.55 8.42 7.45 2gquA1 LYS 74 HA -0.02 0.22 0.66 -0.75 4.32 4.43 2gquA1 LYS 74 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.77 2gquA1 LYS 74 HB3 -0.01 0.03 0.12 -0.04 1.79 1.90 2gquA1 LYS 74 HG2 -0.00 0.08 -0.10 -0.04 1.46 1.40 2gquA1 LYS 74 HG3 0.01 -0.09 -0.14 -0.04 1.46 1.19 2gquA1 LYS 74 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2gquA1 LYS 74 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2gquA1 LYS 74 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2gquA1 LYS 74 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2gquA1 GLY 75 H 0.01 0.45 -0.47 -0.55 8.43 7.87 2gquA1 GLY 75 HA2 -0.08 0.18 0.75 -0.51 4.01 4.36 2gquA1 GLY 75 HA3 0.05 -0.10 0.34 -0.51 4.01 3.78 2gquA1 TRP 76 H 0.30 0.06 0.14 -0.55 7.97 7.92 2gquA1 TRP 76 HA 0.06 0.33 0.88 -0.75 4.62 5.13 2gquA1 TRP 76 HB2 0.02 -0.04 0.06 -0.04 3.23 3.23 2gquA1 TRP 76 HB3 0.05 -0.01 -0.09 -0.04 3.23 3.14 2gquA1 TRP 76 HD1 0.01 -0.03 -0.03 -0.04 7.22 7.14 2gquA1 TRP 76 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 2gquA1 TRP 76 HE3 0.08 -0.02 -0.34 -0.04 7.59 7.27 2gquA1 TRP 76 HZ2 0.04 0.03 -0.14 -0.04 7.44 7.33 2gquA1 TRP 76 HZ3 0.10 -0.01 -0.40 -0.04 7.13 6.78 2gquA1 TRP 76 HH2 0.08 -0.01 -0.26 -0.04 7.19 6.95 2gquA1 VAL 77 H 0.30 0.70 0.37 -0.55 8.24 9.06 2gquA1 VAL 77 HA 0.25 0.03 0.99 -0.75 4.13 4.64 2gquA1 VAL 77 HB 0.11 0.01 0.11 -0.04 2.12 2.31 2gquA1 VAL 77 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 2gquA1 VAL 77 HG23 0.11 0.01 -0.26 -0.04 0.95 0.77 2gquA1 GLY 78 H 0.22 0.63 0.26 -0.55 8.43 9.00 2gquA1 GLY 78 HA2 0.24 0.04 0.57 -0.51 4.01 4.35 2gquA1 GLY 78 HA3 0.20 0.12 0.27 -0.51 4.01 4.09 2gquA1 ALA 79 H 0.26 0.65 0.21 -0.55 8.40 8.97 2gquA1 ALA 79 HA 0.13 0.02 0.29 -0.75 4.34 4.02 2gquA1 ALA 79 HB3 0.13 -0.05 -0.18 -0.04 1.41 1.27 2gquA1 GLY 80 H 0.19 0.49 -0.13 -0.55 8.43 8.44 2gquA1 GLY 80 HA2 0.08 -0.02 0.64 -0.51 4.01 4.20 2gquA1 GLY 80 HA3 0.13 0.17 0.20 -0.51 4.01 4.00 2gquA1 THR 81 H 0.11 0.42 -0.33 -0.55 8.28 7.93 2gquA1 THR 81 HA 0.05 0.05 0.48 -0.75 4.39 4.23 2gquA1 THR 81 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 2gquA1 THR 81 HG23 -0.24 0.01 -0.12 -0.04 1.22 0.83 2gquA1 LEU 82 H -0.01 0.13 0.17 -0.55 8.37 8.12 2gquA1 LEU 82 HA -0.00 0.14 0.67 -0.75 4.35 4.40 2gquA1 LEU 82 HB2 -0.02 -0.05 0.18 -0.04 1.64 1.71 2gquA1 LEU 82 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 2gquA1 LEU 82 HG 0.02 0.06 0.02 -0.04 1.64 1.71 2gquA1 LEU 82 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2gquA1 LEU 82 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2gquA1 LEU 83 H -0.01 0.69 0.33 -0.55 8.37 8.83 2gquA1 LEU 83 HA -0.04 -0.01 0.43 -0.75 4.35 3.97 2gquA1 LEU 83 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 2gquA1 LEU 83 HB3 -0.01 0.13 0.15 -0.04 1.64 1.86 2gquA1 LEU 83 HG -0.02 -0.00 -0.15 -0.04 1.64 1.44 2gquA1 LEU 83 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2gquA1 LEU 83 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2gquA1 PRO 84 HA -0.02 0.05 0.43 -0.51 4.44 4.39 2gquA1 PRO 84 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 2gquA1 PRO 84 HB3 -0.01 0.04 0.01 -0.04 2.02 2.01 2gquA1 PRO 84 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.03 2gquA1 PRO 84 HG3 -0.01 0.14 -0.06 -0.04 2.03 2.06 2gquA1 PRO 84 HD2 -0.01 -0.00 -0.00 -0.04 3.68 3.62 2gquA1 PRO 84 HD3 -0.01 0.19 0.26 -0.04 3.65 4.05 2gquA1 LEU 85 H -0.05 0.20 -0.37 -0.55 8.37 7.61 2gquA1 LEU 85 HA -0.04 0.06 0.50 -0.75 4.35 4.12 2gquA1 LEU 85 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.63 2gquA1 LEU 85 HB3 -0.13 0.22 0.14 -0.04 1.64 1.83 2gquA1 LEU 85 HG -0.23 -0.03 -0.30 -0.04 1.64 1.04 2gquA1 LEU 85 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2gquA1 LEU 85 HD23 -0.05 0.00 -0.00 -0.04 0.89 0.80 2gquA1 LEU 86 H -0.12 0.43 -0.10 -0.55 8.37 8.04 2gquA1 LEU 86 HA -0.16 -0.01 0.33 -0.75 4.35 3.75 2gquA1 LEU 86 HB2 -0.08 0.12 0.07 -0.04 1.64 1.71 2gquA1 LEU 86 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.42 2gquA1 LEU 86 HG -0.28 0.04 -0.08 -0.04 1.64 1.28 2gquA1 LEU 86 HD13 -0.07 0.00 -0.17 -0.04 0.93 0.65 2gquA1 LEU 86 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 2gquA1 VAL 87 H -0.05 0.64 -0.17 -0.55 8.24 8.12 2gquA1 VAL 87 HA -0.03 -0.02 0.37 -0.75 4.13 3.70 2gquA1 VAL 87 HB -0.03 0.11 0.07 -0.04 2.12 2.23 2gquA1 VAL 87 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 2gquA1 VAL 87 HG23 -0.02 0.06 -0.18 -0.04 0.95 0.77 2gquA1 GLN 88 H -0.03 0.45 -0.23 -0.55 8.47 8.13 2gquA1 GLN 88 HA -0.01 0.02 0.49 -0.75 4.36 4.10 2gquA1 GLN 88 HB2 -0.01 0.10 0.14 -0.04 2.15 2.33 2gquA1 GLN 88 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.97 2gquA1 GLN 88 HG2 -0.02 0.19 0.09 -0.04 2.40 2.63 2gquA1 GLN 88 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.34 2gquA1 GLN 88 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.85 2gquA1 GLN 88 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 2gquA1 GLU 89 H -0.02 0.64 -0.06 -0.55 8.60 8.61 2gquA1 GLU 89 HA 0.03 0.01 0.38 -0.75 4.29 3.96 2gquA1 GLU 89 HB2 -0.01 0.05 0.10 -0.04 2.09 2.18 2gquA1 GLU 89 HB3 0.10 -0.07 -0.02 -0.04 1.99 1.96 2gquA1 GLU 89 HG2 0.01 0.15 0.04 -0.04 2.34 2.49 2gquA1 GLU 89 HG3 0.03 -0.06 -0.10 -0.04 2.34 2.17 2gquA1 ALA 90 H -0.01 0.64 -0.27 -0.55 8.40 8.22 2gquA1 ALA 90 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 2gquA1 ALA 90 HB3 -0.01 0.07 0.06 -0.04 1.41 1.48 2gquA1 ALA 91 H -0.01 0.41 -0.17 -0.55 8.40 8.09 2gquA1 ALA 91 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 2gquA1 ALA 91 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2gquA1 ARG 92 H 0.01 0.56 -0.14 -0.55 8.46 8.33 2gquA1 ARG 92 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 2gquA1 ARG 92 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 2gquA1 ARG 92 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 2gquA1 ARG 92 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 2gquA1 ARG 92 HG3 0.01 0.15 0.06 -0.04 1.67 1.85 2gquA1 ARG 92 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 2gquA1 ARG 92 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2gquA1 ALA 93 H 0.01 0.42 -0.34 -0.55 8.40 7.96 2gquA1 ALA 93 HA 0.01 0.09 0.66 -0.75 4.34 4.34 2gquA1 ALA 93 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 2gquA1 GLY 94 H 0.00 0.42 -0.32 -0.55 8.43 7.99 2gquA1 GLY 94 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2gquA1 GLY 94 HA3 0.00 -0.01 0.53 -0.51 4.01 4.02 2gquA1 LEU 95 H 0.00 0.67 -0.01 -0.55 8.37 8.49 2gquA1 LEU 95 HA -0.00 0.20 0.82 -0.75 4.35 4.61 2gquA1 LEU 95 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 2gquA1 LEU 95 HB3 -0.00 -0.02 -0.16 -0.04 1.64 1.42 2gquA1 LEU 95 HG 0.01 0.15 -0.47 -0.04 1.64 1.28 2gquA1 LEU 95 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2gquA1 LEU 95 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.63 2gquA1 SER 96 H -0.00 0.86 0.28 -0.55 8.46 9.06 2gquA1 SER 96 HA -0.01 -0.00 0.72 -0.75 4.49 4.45 2gquA1 SER 96 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.82 2gquA1 SER 96 HB3 -0.00 0.18 0.07 -0.04 3.93 4.14 2gquA1 GLY 97 H -0.01 -0.07 0.20 -0.55 8.43 8.01 2gquA1 GLY 97 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2gquA1 GLY 97 HA3 -0.01 0.37 0.79 -0.51 4.01 4.66 2gquA1 LEU 98 H -0.01 0.12 0.08 -0.55 8.37 8.01 2gquA1 LEU 98 HA -0.01 0.31 0.86 -0.75 4.35 4.75 2gquA1 LEU 98 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 2gquA1 LEU 98 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2gquA1 LEU 98 HG -0.01 -0.00 -0.23 -0.04 1.64 1.35 2gquA1 LEU 98 HD13 -0.02 0.03 -0.26 -0.04 0.93 0.63 2gquA1 LEU 98 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.67 2gquA1 GLU 99 H -0.01 0.00 -0.03 -0.55 8.60 8.02 2gquA1 GLU 99 HA -0.04 0.10 0.26 -0.75 4.29 3.86 2gquA1 GLU 99 HB2 -0.03 0.04 0.00 -0.04 2.09 2.06 2gquA1 GLU 99 HB3 -0.07 0.05 -0.12 -0.04 1.99 1.81 2gquA1 GLU 99 HG2 -0.03 0.15 0.10 -0.04 2.34 2.51 2gquA1 GLU 99 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 2gquA1 GLY 100 H 0.01 0.12 -0.40 -0.55 8.43 7.62 2gquA1 GLY 100 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 2gquA1 GLY 100 HA3 0.11 0.07 -0.05 -0.51 4.01 3.63 2gquA1 LEU 101 H 0.00 0.42 -0.69 -0.55 8.37 7.56 2gquA1 LEU 101 HA 0.03 0.19 0.66 -0.75 4.35 4.47 2gquA1 LEU 101 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.63 2gquA1 LEU 101 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 2gquA1 LEU 101 HG 0.00 -0.09 -0.31 -0.04 1.64 1.20 2gquA1 LEU 101 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.73 2gquA1 LEU 101 HD23 0.01 0.01 -0.39 -0.04 0.89 0.48 2gquA1 LEU 102 H -0.02 0.35 -0.20 -0.55 8.37 7.95 2gquA1 LEU 102 HA -0.01 -0.06 0.45 -0.75 4.35 3.97 2gquA1 LEU 102 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.69 2gquA1 LEU 102 HB3 -0.06 0.05 0.07 -0.04 1.64 1.65 2gquA1 LEU 102 HG -0.02 0.05 -0.23 -0.04 1.64 1.39 2gquA1 LEU 102 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.83 2gquA1 LEU 102 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 2gquA1 GLY 103 H -0.00 0.07 0.11 -0.55 8.43 8.06 2gquA1 GLY 103 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2gquA1 GLY 103 HA3 0.02 0.17 0.45 -0.51 4.01 4.14 2gquA1 ILE 104 H 0.01 0.33 -0.24 -0.55 8.25 7.81 2gquA1 ILE 104 HA 0.03 0.23 0.73 -0.75 4.18 4.41 2gquA1 ILE 104 HB 0.01 0.03 0.11 -0.04 1.89 1.99 2gquA1 ILE 104 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 2gquA1 ILE 104 HG13 0.03 0.11 -0.38 -0.04 1.21 0.93 2gquA1 ILE 104 HG23 0.01 -0.05 -0.12 -0.04 0.93 0.73 2gquA1 ILE 104 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.65 2gquA1 PRO 105 HA 0.00 0.07 0.47 -0.51 4.44 4.47 2gquA1 PRO 105 HB2 -0.00 0.01 0.19 -0.04 2.28 2.44 2gquA1 PRO 105 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 2gquA1 PRO 105 HG2 0.00 -0.04 0.06 -0.04 2.03 2.02 2gquA1 PRO 105 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 2gquA1 PRO 105 HD2 0.02 0.06 0.09 -0.04 3.68 3.80 2gquA1 PRO 105 HD3 0.03 0.44 0.23 -0.04 3.65 4.31 2gquA1 ALA 106 H -0.00 0.49 -0.20 -0.55 8.40 8.14 2gquA1 ALA 106 HA -0.00 0.03 0.72 -0.75 4.34 4.34 2gquA1 ALA 106 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 2gquA1 GLN 107 H 0.01 -0.10 0.24 -0.55 8.47 8.07 2gquA1 GLN 107 HA 0.02 0.27 0.83 -0.75 4.36 4.73 2gquA1 GLN 107 HB2 0.03 -0.29 0.23 -0.04 2.15 2.08 2gquA1 GLN 107 HB3 0.05 0.27 0.16 -0.04 2.02 2.45 2gquA1 GLN 107 HG2 0.04 0.22 -0.15 -0.04 2.40 2.47 2gquA1 GLN 107 HG3 0.03 -0.09 -0.05 -0.04 2.39 2.24 2gquA1 GLN 107 HE21 0.06 0.06 -0.01 -0.04 6.97 7.04 2gquA1 GLN 107 HE22 0.05 -0.01 -0.14 -0.04 7.69 7.55 2gquA1 VAL 108 H 0.04 0.75 0.14 -0.55 8.24 8.62 2gquA1 VAL 108 HA 0.03 0.00 0.34 -0.75 4.13 3.75 2gquA1 VAL 108 HB 0.08 0.09 0.14 -0.04 2.12 2.39 2gquA1 VAL 108 HG13 0.09 -0.00 -0.24 -0.04 0.97 0.78 2gquA1 VAL 108 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 2gquA1 GLY 109 H 0.07 0.65 0.01 -0.55 8.43 8.62 2gquA1 GLY 109 HA2 0.10 0.04 0.31 -0.51 4.01 3.94 2gquA1 GLY 109 HA3 0.07 0.13 0.28 -0.51 4.01 3.98 2gquA1 GLY 110 H 0.05 0.08 -0.21 -0.55 8.43 7.79 2gquA1 GLY 110 HA2 0.05 0.11 0.47 -0.51 4.01 4.13 2gquA1 GLY 110 HA3 0.03 -0.10 0.32 -0.51 4.01 3.75 2gquA1 ALA 111 H 0.03 0.60 -0.12 -0.55 8.40 8.36 2gquA1 ALA 111 HA 0.02 0.00 0.52 -0.75 4.34 4.12 2gquA1 ALA 111 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2gquA1 VAL 112 H 0.07 0.51 -0.19 -0.55 8.24 8.09 2gquA1 VAL 112 HA 0.13 0.01 0.48 -0.75 4.13 4.00 2gquA1 VAL 112 HB 0.13 0.08 0.15 -0.04 2.12 2.44 2gquA1 VAL 112 HG13 0.29 -0.01 -0.15 -0.04 0.97 1.06 2gquA1 VAL 112 HG23 0.12 0.04 -0.06 -0.04 0.95 1.01 2gquA1 LYS 113 H 0.10 0.52 -0.03 -0.55 8.42 8.46 2gquA1 LYS 113 HA 0.09 0.01 0.21 -0.75 4.32 3.87 2gquA1 LYS 113 HB2 0.07 -0.02 0.12 -0.04 1.87 2.01 2gquA1 LYS 113 HB3 0.07 -0.01 0.16 -0.04 1.79 1.97 2gquA1 LYS 113 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.44 2gquA1 LYS 113 HG3 0.06 0.06 -0.15 -0.04 1.46 1.39 2gquA1 LYS 113 HD2 0.03 -0.03 0.03 -0.04 1.69 1.69 2gquA1 LYS 113 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 2gquA1 LYS 113 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 2gquA1 LYS 113 HE3 0.05 0.05 0.01 -0.04 2.99 3.05 2gquA1 MET 114 H 0.06 0.41 -0.32 -0.55 8.47 8.08 2gquA1 MET 114 HA 0.04 0.24 0.45 -0.75 4.52 4.49 2gquA1 MET 114 HB2 0.01 -0.05 0.00 -0.04 2.15 2.07 2gquA1 MET 114 HB3 -0.02 0.01 0.07 -0.04 2.03 2.05 2gquA1 MET 114 HG2 0.02 -0.02 0.01 -0.04 2.63 2.61 2gquA1 MET 114 HG3 0.00 -0.09 -0.01 -0.04 2.56 2.42 2gquA1 MET 114 HE3 -0.01 0.06 0.06 -0.04 2.10 2.17 2gquA1 ASN 115 H 0.13 0.44 -0.62 -0.55 8.53 7.94 2gquA1 ASN 115 HA -0.06 -0.02 0.37 -0.75 4.76 4.29 2gquA1 ASN 115 HB2 0.25 0.20 0.03 -0.04 2.88 3.32 2gquA1 ASN 115 HB3 0.04 -0.02 0.19 -0.04 2.79 2.96 2gquA1 ASN 115 HD21 -0.06 -0.15 -0.02 -0.04 7.03 6.76 2gquA1 ASN 115 HD22 0.07 0.54 0.17 -0.04 7.74 8.48 2gquA1 ALA 116 H -0.01 0.38 -0.03 -0.55 8.40 8.19 2gquA1 ALA 116 HA -0.03 0.12 0.32 -0.75 4.34 4.00 2gquA1 ALA 116 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2gquA1 GLY 117 H -0.00 0.26 0.31 -0.55 8.43 8.46 2gquA1 GLY 117 HA2 0.03 0.07 0.60 -0.51 4.01 4.20 2gquA1 GLY 117 HA3 0.02 0.04 0.52 -0.51 4.01 4.08 2gquA1 THR 118 H 0.08 0.60 0.36 -0.55 8.28 8.77 2gquA1 THR 118 HA 0.09 0.18 0.82 -0.75 4.39 4.73 2gquA1 THR 118 HB 0.24 -0.11 0.23 -0.04 4.32 4.65 2gquA1 THR 118 HG23 0.12 0.03 -0.10 -0.04 1.22 1.23 2gquA1 ARG 119 H -0.04 0.19 0.17 -0.55 8.46 8.24 2gquA1 ARG 119 HA -0.10 0.13 0.49 -0.75 4.34 4.11 2gquA1 ARG 119 HB2 -0.28 0.03 0.13 -0.04 1.90 1.74 2gquA1 ARG 119 HB3 -0.17 0.02 0.14 -0.04 1.80 1.75 2gquA1 ARG 119 HG2 -0.54 -0.02 0.09 -0.04 1.67 1.15 2gquA1 ARG 119 HG3 -1.56 0.02 -0.16 -0.04 1.67 -0.07 2gquA1 ARG 119 HD2 -0.37 0.01 -0.00 -0.04 3.22 2.82 2gquA1 ARG 119 HD3 -0.32 0.00 0.00 -0.04 3.22 2.86 2gquA1 PHE 120 H 0.12 0.03 -0.40 -0.55 8.34 7.54 2gquA1 PHE 120 HA 0.01 0.17 0.55 -0.75 4.62 4.59 2gquA1 PHE 120 HB2 0.01 0.04 0.03 -0.04 3.15 3.19 2gquA1 PHE 120 HB3 0.01 -0.05 0.05 -0.04 3.06 3.02 2gquA1 PHE 120 HD2 0.01 0.02 0.00 -0.04 7.28 7.28 2gquA1 PHE 120 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 2gquA1 PHE 120 HZ 0.01 0.05 -0.07 -0.04 7.32 7.28 2gquA1 GLY 121 H 0.09 0.37 -0.18 -0.55 8.43 8.16 2gquA1 GLY 121 HA2 0.03 0.04 0.30 -0.51 4.01 3.88 2gquA1 GLY 121 HA3 0.06 0.06 0.44 -0.51 4.01 4.06 2gquA1 GLU 122 H -0.01 0.19 0.17 -0.55 8.60 8.41 2gquA1 GLU 122 HA -0.01 0.31 0.99 -0.75 4.29 4.82 2gquA1 GLU 122 HB2 -0.05 0.16 -0.00 -0.04 2.09 2.16 2gquA1 GLU 122 HB3 0.00 0.07 -0.13 -0.04 1.99 1.89 2gquA1 GLU 122 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2gquA1 GLU 122 HG3 -0.11 -0.26 -0.17 -0.04 2.34 1.76 2gquA1 MET 123 H -0.08 0.68 0.05 -0.55 8.47 8.57 2gquA1 MET 123 HA -0.07 0.03 0.19 -0.75 4.52 3.91 2gquA1 MET 123 HB2 -0.05 0.08 0.04 -0.04 2.15 2.17 2gquA1 MET 123 HB3 -0.15 0.03 0.01 -0.04 2.03 1.89 2gquA1 MET 123 HG2 -0.02 -0.03 -0.46 -0.04 2.63 2.08 2gquA1 MET 123 HG3 -0.08 -0.02 -0.24 -0.04 2.56 2.19 2gquA1 MET 123 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2gquA1 ALA 124 H -0.36 0.15 -0.23 -0.55 8.40 7.41 2gquA1 ALA 124 HA -0.61 0.04 0.32 -0.75 4.34 3.34 2gquA1 ALA 124 HB3 -0.65 0.02 0.01 -0.04 1.41 0.75 2gquA1 ASP 125 H -0.12 0.28 -0.33 -0.55 8.40 7.69 2gquA1 ASP 125 HA -0.04 0.04 0.39 -0.75 4.63 4.28 2gquA1 ASP 125 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 2gquA1 ASP 125 HB3 -0.01 -0.00 0.09 -0.04 2.70 2.74 2gquA1 ALA 126 H -0.07 0.47 -0.36 -0.55 8.40 7.89 2gquA1 ALA 126 HA -0.02 0.23 0.69 -0.75 4.34 4.48 2gquA1 ALA 126 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2gquA1 LEU 127 H -0.04 0.37 -0.27 -0.55 8.37 7.88 2gquA1 LEU 127 HA -0.01 0.16 1.05 -0.75 4.35 4.80 2gquA1 LEU 127 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 2gquA1 LEU 127 HB3 0.07 -0.07 -0.09 -0.04 1.64 1.51 2gquA1 LEU 127 HG -0.04 0.19 -0.15 -0.04 1.64 1.60 2gquA1 LEU 127 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 2gquA1 LEU 127 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 2gquA1 GLU 128 H -0.05 0.78 0.33 -0.55 8.60 9.11 2gquA1 GLU 128 HA -0.00 0.17 0.89 -0.75 4.29 4.59 2gquA1 GLU 128 HB2 -0.12 0.00 -0.15 -0.04 2.09 1.78 2gquA1 GLU 128 HB3 -0.07 -0.06 -0.06 -0.04 1.99 1.77 2gquA1 GLU 128 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 2gquA1 GLU 128 HG3 -0.05 -0.04 -0.55 -0.04 2.34 1.67 2gquA1 ALA 129 H -0.05 0.34 0.37 -0.55 8.40 8.51 2gquA1 ALA 129 HA 0.12 0.26 0.76 -0.75 4.34 4.73 2gquA1 ALA 129 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 2gquA1 VAL 130 H 0.28 0.70 0.32 -0.55 8.24 9.00 2gquA1 VAL 130 HA 0.33 0.16 1.12 -0.75 4.13 4.98 2gquA1 VAL 130 HB 0.27 -0.02 0.00 -0.04 2.12 2.34 2gquA1 VAL 130 HG13 0.23 0.01 -0.17 -0.04 0.97 1.00 2gquA1 VAL 130 HG23 0.22 -0.00 -0.27 -0.04 0.95 0.86 2gquA1 GLU 131 H 0.47 0.71 0.35 -0.55 8.60 9.59 2gquA1 GLU 131 HA 0.29 0.26 0.93 -0.75 4.29 5.02 2gquA1 GLU 131 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 2gquA1 GLU 131 HB3 0.21 -0.16 0.19 -0.04 1.99 2.19 2gquA1 GLU 131 HG2 0.35 -0.01 -0.23 -0.04 2.34 2.41 2gquA1 GLU 131 HG3 0.13 0.06 -0.11 -0.04 2.34 2.38 2gquA1 VAL 132 H 0.38 0.82 0.41 -0.55 8.24 9.30 2gquA1 VAL 132 HA 0.26 0.20 1.00 -0.75 4.13 4.83 2gquA1 VAL 132 HB 0.50 0.01 0.02 -0.04 2.12 2.61 2gquA1 VAL 132 HG13 0.14 0.00 -0.34 -0.04 0.97 0.73 2gquA1 VAL 132 HG23 0.15 0.00 -0.29 -0.04 0.95 0.77 2gquA1 PHE 133 H 0.26 0.75 0.30 -0.55 8.34 9.09 2gquA1 PHE 133 HA -0.29 0.27 0.87 -0.75 4.62 4.72 2gquA1 PHE 133 HB2 -0.49 -0.09 -0.02 -0.04 3.15 2.51 2gquA1 PHE 133 HB3 -0.18 0.01 0.15 -0.04 3.06 2.99 2gquA1 PHE 133 HD2 -1.30 -0.03 -0.27 -0.04 7.28 5.64 2gquA1 PHE 133 HE2 -0.35 0.08 -0.26 -0.04 7.38 6.80 2gquA1 PHE 133 HZ -0.20 0.08 -0.15 -0.04 7.32 7.01 2gquA1 HIS 134 H -0.65 0.75 0.29 -0.55 8.41 8.26 2gquA1 HIS 134 HA -0.25 0.12 0.39 -0.75 4.63 4.14 2gquA1 HIS 134 HB2 -0.06 0.17 -0.07 -0.04 3.26 3.26 2gquA1 HIS 134 HB3 -0.03 0.02 -0.32 -0.04 3.20 2.83 2gquA1 HIS 134 HD2 0.19 -0.03 -0.35 -0.04 6.97 6.73 2gquA1 HIS 134 HE1 -0.06 -0.01 -0.09 -0.04 7.75 7.54 2gquA1 ASP 135 H -0.06 0.25 0.09 -0.55 8.40 8.14 2gquA1 ASP 135 HA -0.08 0.07 0.31 -0.75 4.63 4.17 2gquA1 ASP 135 HB2 -0.12 0.11 0.01 -0.04 2.71 2.67 2gquA1 ASP 135 HB3 -0.06 0.00 0.18 -0.04 2.70 2.78 2gquA1 GLY 136 H -0.59 0.05 -0.40 -0.55 8.43 6.94 2gquA1 GLY 136 HA2 -0.24 0.01 0.18 -0.51 4.01 3.46 2gquA1 GLY 136 HA3 -0.15 0.09 0.26 -0.51 4.01 3.70 2gquA1 ALA 137 H -0.81 0.47 -0.31 -0.55 8.40 7.20 2gquA1 ALA 137 HA -0.23 0.09 0.77 -0.75 4.34 4.22 2gquA1 ALA 137 HB3 -0.26 0.03 -0.06 -0.04 1.41 1.08 2gquA1 PHE 138 H 0.01 0.14 0.16 -0.55 8.34 8.10 2gquA1 PHE 138 HA -0.06 0.20 0.81 -0.75 4.62 4.81 2gquA1 PHE 138 HB2 -0.09 -0.01 0.07 -0.04 3.15 3.08 2gquA1 PHE 138 HB3 -0.03 -0.01 -0.08 -0.04 3.06 2.91 2gquA1 PHE 138 HD2 0.10 0.01 -0.08 -0.04 7.28 7.27 2gquA1 PHE 138 HE2 0.12 0.01 -0.09 -0.04 7.38 7.37 2gquA1 PHE 138 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 2gquA1 HIS 139 H 0.17 0.58 0.36 -0.55 8.41 8.97 2gquA1 HIS 139 HA -0.01 0.12 0.81 -0.75 4.63 4.80 2gquA1 HIS 139 HB2 0.17 0.03 0.01 -0.04 3.26 3.43 2gquA1 HIS 139 HB3 -0.25 0.02 0.02 -0.04 3.20 2.94 2gquA1 HIS 139 HD2 -0.75 0.05 -0.14 -0.04 6.97 6.08 2gquA1 HIS 139 HE1 -0.09 -0.03 -0.06 -0.04 7.75 7.53 2gquA1 VAL 140 H -0.01 0.20 0.18 -0.55 8.24 8.06 2gquA1 VAL 140 HA 0.21 0.24 1.00 -0.75 4.13 4.82 2gquA1 VAL 140 HB 0.08 0.00 0.08 -0.04 2.12 2.24 2gquA1 VAL 140 HG13 0.30 -0.01 -0.22 -0.04 0.97 1.01 2gquA1 VAL 140 HG23 0.09 -0.02 -0.15 -0.04 0.95 0.83 2gquA1 TYR 141 H 0.33 0.70 0.39 -0.55 8.29 9.17 2gquA1 TYR 141 HA 0.10 0.15 0.92 -0.75 4.56 4.97 2gquA1 TYR 141 HB2 0.11 0.00 0.02 -0.04 3.06 3.15 2gquA1 TYR 141 HB3 0.07 0.10 -0.01 -0.04 2.98 3.10 2gquA1 TYR 141 HD2 0.10 0.03 -0.06 -0.04 7.15 7.17 2gquA1 TYR 141 HE2 0.15 0.02 -0.08 -0.04 6.85 6.91 2gquA1 CYS 142 H 0.18 0.13 0.17 -0.55 8.50 8.43 2gquA1 CYS 142 HA 0.14 0.29 0.81 -0.75 4.58 5.07 2gquA1 CYS 142 HB2 0.11 -0.07 0.09 -0.04 2.97 3.06 2gquA1 CYS 142 HB3 0.10 0.04 0.11 -0.04 2.97 3.18 2gquA1 PRO 143 HA 0.32 0.07 0.30 -0.51 4.44 4.62 2gquA1 PRO 143 HB2 0.27 0.05 -0.01 -0.04 2.28 2.55 2gquA1 PRO 143 HB3 0.28 0.02 0.04 -0.04 2.02 2.33 2gquA1 PRO 143 HG2 0.11 -0.02 0.07 -0.04 2.03 2.15 2gquA1 PRO 143 HG3 0.09 0.37 -0.02 -0.04 2.03 2.42 2gquA1 PRO 143 HD2 0.10 0.15 0.13 -0.04 3.68 4.02 2gquA1 PRO 143 HD3 0.13 0.08 -0.28 -0.04 3.65 3.54 2gquA1 GLU 144 H 0.13 0.15 -0.26 -0.55 8.60 8.07 2gquA1 GLU 144 HA 0.12 0.09 0.38 -0.75 4.29 4.13 2gquA1 GLU 144 HB2 0.07 0.03 0.09 -0.04 2.09 2.24 2gquA1 GLU 144 HB3 0.08 0.03 0.07 -0.04 1.99 2.14 2gquA1 GLU 144 HG2 0.08 -0.01 -0.15 -0.04 2.34 2.22 2gquA1 GLU 144 HG3 0.06 0.03 -0.05 -0.04 2.34 2.34 2gquA1 GLU 145 H 0.09 0.42 -0.55 -0.55 8.60 8.01 2gquA1 GLU 145 HA 0.03 0.14 0.69 -0.75 4.29 4.40 2gquA1 GLU 145 HB2 0.18 0.16 0.09 -0.04 2.09 2.48 2gquA1 GLU 145 HB3 0.15 0.01 0.11 -0.04 1.99 2.22 2gquA1 GLU 145 HG2 0.11 0.04 0.02 -0.04 2.34 2.47 2gquA1 GLU 145 HG3 0.11 -0.10 -0.03 -0.04 2.34 2.28 2gquA1 LEU 146 H -0.12 0.48 -0.24 -0.55 8.37 7.94 2gquA1 LEU 146 HA -0.30 0.32 0.65 -0.75 4.35 4.27 2gquA1 LEU 146 HB2 -0.86 0.08 0.04 -0.04 1.64 0.85 2gquA1 LEU 146 HB3 -0.62 -0.05 0.01 -0.04 1.64 0.94 2gquA1 LEU 146 HG -0.08 0.02 -0.20 -0.04 1.64 1.34 2gquA1 LEU 146 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 2gquA1 LEU 146 HD23 -0.45 0.03 -0.20 -0.04 0.89 0.23 2gquA1 GLY 147 H -0.12 0.14 -0.29 -0.55 8.43 7.61 2gquA1 GLY 147 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 2gquA1 GLY 147 HA3 -0.03 0.05 0.16 -0.51 4.01 3.67 2gquA1 PHE 148 H -0.03 -0.00 -0.14 -0.55 8.34 7.62 2gquA1 PHE 148 HA 0.03 0.30 0.55 -0.75 4.62 4.74 2gquA1 PHE 148 HB2 0.03 -0.08 0.05 -0.04 3.15 3.10 2gquA1 PHE 148 HB3 0.03 0.02 0.03 -0.04 3.06 3.10 2gquA1 PHE 148 HD2 0.02 0.16 0.05 -0.04 7.28 7.47 2gquA1 PHE 148 HE2 0.03 0.10 0.04 -0.04 7.38 7.52 2gquA1 PHE 148 HZ 0.04 -0.07 -0.06 -0.04 7.32 7.19 2gquA1 GLY 149 H 0.21 0.68 0.24 -0.55 8.43 9.01 2gquA1 GLY 149 HA2 0.12 0.03 0.25 -0.51 4.01 3.90 2gquA1 GLY 149 HA3 0.11 0.04 0.37 -0.51 4.01 4.02 2gquA1 TYR 150 H 0.19 0.12 0.10 -0.55 8.29 8.15 2gquA1 TYR 150 HA 0.03 0.03 0.59 -0.75 4.56 4.45 2gquA1 TYR 150 HB2 0.01 -0.02 0.11 -0.04 3.06 3.13 2gquA1 TYR 150 HB3 0.02 -0.01 0.16 -0.04 2.98 3.11 2gquA1 TYR 150 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2gquA1 TYR 150 HE2 0.00 -0.02 -0.00 -0.04 6.85 6.79 2gquA1 ARG 151 H -0.19 0.19 0.28 -0.55 8.46 8.19 2gquA1 ARG 151 HA -0.19 0.29 0.38 -0.75 4.34 4.08 2gquA1 ARG 151 HB2 -0.46 0.12 0.01 -0.04 1.90 1.53 2gquA1 ARG 151 HB3 -0.25 0.01 0.24 -0.04 1.80 1.76 2gquA1 ARG 151 HG2 -1.85 -0.10 -0.10 -0.04 1.67 -0.43 2gquA1 ARG 151 HG3 -0.67 -0.05 0.01 -0.04 1.67 0.92 2gquA1 ARG 151 HD2 -0.21 0.02 0.08 -0.04 3.22 3.07 2gquA1 ARG 151 HD3 -0.28 0.10 0.12 -0.04 3.22 3.13 2gquA1 LYS 152 H 0.04 0.31 -0.35 -0.55 8.42 7.86 2gquA1 LYS 152 HA 0.04 0.16 0.90 -0.75 4.32 4.66 2gquA1 LYS 152 HB2 0.03 0.21 -0.49 -0.04 1.87 1.58 2gquA1 LYS 152 HB3 0.07 -0.18 -0.24 -0.04 1.79 1.39 2gquA1 LYS 152 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.26 2gquA1 LYS 152 HG3 0.04 0.14 -0.03 -0.04 1.46 1.57 2gquA1 LYS 152 HD2 0.03 0.01 0.13 -0.04 1.69 1.82 2gquA1 LYS 152 HD3 0.02 0.09 -0.02 -0.04 1.68 1.73 2gquA1 LYS 152 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2gquA1 LYS 152 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 2gquA1 SER 153 H 0.06 0.24 0.24 -0.55 8.46 8.45 2gquA1 SER 153 HA -0.02 0.18 0.32 -0.75 4.49 4.21 2gquA1 SER 153 HB2 -0.24 -0.03 0.06 -0.04 3.95 3.70 2gquA1 SER 153 HB3 0.17 0.08 -0.00 -0.04 3.93 4.14 2gquA1 HIS 154 H -0.16 0.80 0.03 -0.55 8.41 8.53 2gquA1 HIS 154 HA -0.09 0.11 0.72 -0.75 4.63 4.61 2gquA1 HIS 154 HB2 -0.08 0.05 -0.10 -0.04 3.26 3.10 2gquA1 HIS 154 HB3 -0.13 -0.07 -0.02 -0.04 3.20 2.94 2gquA1 HIS 154 HD2 -0.08 -0.03 -0.04 -0.04 6.97 6.77 2gquA1 HIS 154 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.59 2gquA1 LEU 155 H -0.14 0.10 -0.12 -0.55 8.37 7.66 2gquA1 LEU 155 HA -0.31 0.09 0.51 -0.75 4.35 3.89 2gquA1 LEU 155 HB2 -0.12 -0.00 -0.01 -0.04 1.64 1.46 2gquA1 LEU 155 HB3 -0.16 0.01 -0.00 -0.04 1.64 1.45 2gquA1 LEU 155 HG -0.08 0.01 -0.05 -0.04 1.64 1.48 2gquA1 LEU 155 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2gquA1 LEU 155 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 2gquA1 PRO 156 HA -0.38 0.12 0.44 -0.51 4.44 4.11 2gquA1 PRO 156 HB2 -0.84 -0.04 -0.13 -0.04 2.28 1.23 2gquA1 PRO 156 HB3 -0.91 0.05 0.01 -0.04 2.02 1.13 2gquA1 PRO 156 HG2 -0.65 -0.01 -0.05 -0.04 2.03 1.29 2gquA1 PRO 156 HG3 -0.57 0.08 0.02 -0.04 2.03 1.52 2gquA1 PRO 156 HD2 -0.35 -0.00 0.08 -0.04 3.68 3.36 2gquA1 PRO 156 HD3 -0.54 0.18 0.13 -0.04 3.65 3.38 2gquA1 PRO 157 HA -0.13 0.04 0.40 -0.51 4.44 4.25 2gquA1 PRO 157 HB2 -0.07 -0.01 0.05 -0.04 2.28 2.21 2gquA1 PRO 157 HB3 -0.08 0.03 0.10 -0.04 2.02 2.02 2gquA1 PRO 157 HG2 -0.08 0.01 0.09 -0.04 2.03 2.00 2gquA1 PRO 157 HG3 -0.12 0.07 0.10 -0.04 2.03 2.05 2gquA1 PRO 157 HD2 -0.19 0.06 0.16 -0.04 3.68 3.67 2gquA1 PRO 157 HD3 -0.24 0.18 0.20 -0.04 3.65 3.74 2gquA1 GLY 158 H -0.08 0.15 0.18 -0.55 8.43 8.14 2gquA1 GLY 158 HA2 -0.06 0.02 0.34 -0.51 4.01 3.79 2gquA1 GLY 158 HA3 0.02 0.03 0.49 -0.51 4.01 4.03 2gquA1 GLY 159 H -0.04 0.45 -0.31 -0.55 8.43 7.98 2gquA1 GLY 159 HA2 0.12 0.15 0.20 -0.51 4.01 3.98 2gquA1 GLY 159 HA3 -0.02 0.00 0.13 -0.51 4.01 3.62 2gquA1 ILE 160 H 0.18 0.69 0.31 -0.55 8.25 8.88 2gquA1 ILE 160 HA 0.09 0.13 0.89 -0.75 4.18 4.53 2gquA1 ILE 160 HB 0.09 -0.08 0.14 -0.04 1.89 2.00 2gquA1 ILE 160 HG12 0.12 0.00 -0.12 -0.04 1.49 1.45 2gquA1 ILE 160 HG13 0.18 0.25 -0.06 -0.04 1.21 1.54 2gquA1 ILE 160 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2gquA1 ILE 160 HD13 -0.31 -0.02 -0.09 -0.04 0.88 0.42 2gquA1 VAL 161 H 0.09 0.18 0.07 -0.55 8.24 8.03 2gquA1 VAL 161 HA 0.17 0.21 0.72 -0.75 4.13 4.48 2gquA1 VAL 161 HB 0.11 -0.09 0.17 -0.04 2.12 2.27 2gquA1 VAL 161 HG13 0.17 0.00 -0.14 -0.04 0.97 0.96 2gquA1 VAL 161 HG23 0.11 0.03 -0.02 -0.04 0.95 1.02 2gquA1 THR 162 H 0.23 0.60 0.37 -0.55 8.28 8.93 2gquA1 THR 162 HA 0.10 0.15 0.88 -0.75 4.39 4.77 2gquA1 THR 162 HB 0.50 -0.07 -0.03 -0.04 4.32 4.68 2gquA1 THR 162 HG23 0.15 0.04 -0.17 -0.04 1.22 1.21 2gquA1 ARG 163 H 0.28 0.37 0.32 -0.55 8.46 8.87 2gquA1 ARG 163 HA 0.30 0.22 0.72 -0.75 4.34 4.83 2gquA1 ARG 163 HB2 0.13 -0.10 -0.17 -0.04 1.90 1.72 2gquA1 ARG 163 HB3 0.57 0.02 -0.14 -0.04 1.80 2.22 2gquA1 ARG 163 HG2 0.26 0.00 -0.29 -0.04 1.67 1.59 2gquA1 ARG 163 HG3 0.22 0.18 -0.01 -0.04 1.67 2.01 2gquA1 ARG 163 HD2 -0.22 -0.05 -0.16 -0.04 3.22 2.76 2gquA1 ARG 163 HD3 -0.07 -0.00 -0.14 -0.04 3.22 2.96 2gquA1 VAL 164 H 0.35 0.69 0.35 -0.55 8.24 9.07 2gquA1 VAL 164 HA 0.33 0.15 0.98 -0.75 4.13 4.84 2gquA1 VAL 164 HB 0.08 0.14 0.14 -0.04 2.12 2.44 2gquA1 VAL 164 HG13 0.18 -0.03 -0.18 -0.04 0.97 0.90 2gquA1 VAL 164 HG23 0.08 0.01 -0.17 -0.04 0.95 0.84 2gquA1 ARG 165 H -0.23 0.60 0.34 -0.55 8.46 8.62 2gquA1 ARG 165 HA -0.40 0.31 0.87 -0.75 4.34 4.37 2gquA1 ARG 165 HB2 -0.45 -0.15 0.14 -0.04 1.90 1.41 2gquA1 ARG 165 HB3 -0.43 0.15 0.00 -0.04 1.80 1.48 2gquA1 ARG 165 HG2 -1.79 0.08 -0.15 -0.04 1.67 -0.23 2gquA1 ARG 165 HG3 -2.52 -0.10 -0.19 -0.04 1.67 -1.18 2gquA1 ARG 165 HD2 -0.70 -0.04 -0.12 -0.04 3.22 2.32 2gquA1 ARG 165 HD3 -0.44 -0.01 -0.11 -0.04 3.22 2.62 2gquA1 LEU 166 H -0.12 0.27 0.12 -0.55 8.37 8.09 2gquA1 LEU 166 HA -0.05 0.27 0.86 -0.75 4.35 4.68 2gquA1 LEU 166 HB2 -0.04 0.07 0.03 -0.04 1.64 1.67 2gquA1 LEU 166 HB3 -0.03 0.06 -0.06 -0.04 1.64 1.57 2gquA1 LEU 166 HG -0.02 -0.08 -0.12 -0.04 1.64 1.38 2gquA1 LEU 166 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2gquA1 LEU 166 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.73 2gquA1 LYS 167 H -0.03 0.74 0.00 -0.55 8.42 8.58 2gquA1 LYS 167 HA -0.04 0.09 0.69 -0.75 4.32 4.31 2gquA1 LYS 167 HB2 -0.02 -0.01 -0.42 -0.04 1.87 1.38 2gquA1 LYS 167 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 2gquA1 LYS 167 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2gquA1 LYS 167 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2gquA1 LYS 167 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.55 2gquA1 LYS 167 HD3 -0.00 0.12 -0.06 -0.04 1.68 1.70 2gquA1 LYS 167 HE2 -0.01 0.15 0.15 -0.04 2.99 3.24 2gquA1 LYS 167 HE3 -0.00 -0.12 0.02 -0.04 2.99 2.85 2gquA1 LEU 168 H -0.03 0.25 0.10 -0.55 8.37 8.15 2gquA1 LEU 168 HA -0.01 0.35 0.97 -0.75 4.35 4.91 2gquA1 LEU 168 HB2 -0.01 0.00 -0.12 -0.04 1.64 1.47 2gquA1 LEU 168 HB3 -0.01 -0.08 -0.12 -0.04 1.64 1.39 2gquA1 LEU 168 HG -0.02 -0.06 -0.55 -0.04 1.64 0.97 2gquA1 LEU 168 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 2gquA1 LEU 168 HD23 -0.01 0.05 -0.34 -0.04 0.89 0.54 2gquA1 LYS 169 H -0.01 0.46 0.30 -0.55 8.42 8.62 2gquA1 LYS 169 HA -0.00 0.12 0.90 -0.75 4.32 4.58 2gquA1 LYS 169 HB2 -0.00 0.04 -0.18 -0.04 1.87 1.68 2gquA1 LYS 169 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2gquA1 LYS 169 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.36 2gquA1 LYS 169 HG3 -0.00 0.18 -0.06 -0.04 1.46 1.54 2gquA1 LYS 169 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 2gquA1 LYS 169 HD3 -0.00 -0.01 0.18 -0.04 1.68 1.81 2gquA1 LYS 169 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2gquA1 LYS 169 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2gquA1 GLU 170 H -0.00 0.11 0.18 -0.55 8.60 8.34 2gquA1 GLU 170 HA -0.00 0.32 0.64 -0.75 4.29 4.50 2gquA1 GLU 170 HB2 -0.00 -0.06 0.17 -0.04 2.09 2.16 2gquA1 GLU 170 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2gquA1 GLU 170 HG2 0.00 0.14 0.06 -0.04 2.34 2.50 2gquA1 GLU 170 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 2gquA1 ARG 171 H -0.00 0.77 0.36 -0.55 8.46 9.04 2gquA1 ARG 171 HA 0.00 0.09 0.62 -0.75 4.34 4.30 2gquA1 ARG 171 HB2 -0.00 0.07 -0.31 -0.04 1.90 1.62 2gquA1 ARG 171 HB3 -0.00 -0.06 -0.15 -0.04 1.80 1.54 2gquA1 ARG 171 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 2gquA1 ARG 171 HG3 0.00 0.03 0.11 -0.04 1.67 1.78 2gquA1 ARG 171 HD2 0.00 0.07 -0.07 -0.04 3.22 3.18 2gquA1 ARG 171 HD3 -0.00 -0.09 -0.09 -0.04 3.22 3.00 2gquA1 PRO 172 HA -0.00 0.11 0.58 -0.51 4.44 4.62 2gquA1 PRO 172 HB2 -0.00 -0.17 0.09 -0.04 2.28 2.16 2gquA1 PRO 172 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 2gquA1 PRO 172 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2gquA1 PRO 172 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2gquA1 PRO 172 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2gquA1 PRO 172 HD3 0.00 0.21 0.19 -0.04 3.65 4.00 2gquA1 LYS 173 H -0.00 0.20 0.25 -0.55 8.42 8.31 2gquA1 LYS 173 HA -0.00 0.14 0.40 -0.75 4.32 4.10 2gquA1 LYS 173 HB2 -0.00 0.12 0.19 -0.04 1.87 2.14 2gquA1 LYS 173 HB3 -0.00 -0.07 0.17 -0.04 1.79 1.85 2gquA1 LYS 173 HG2 -0.00 -0.09 -0.16 -0.04 1.46 1.17 2gquA1 LYS 173 HG3 -0.00 0.17 0.08 -0.04 1.46 1.67 2gquA1 LYS 173 HD2 0.00 0.17 0.06 -0.04 1.69 1.89 2gquA1 LYS 173 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 2gquA1 LYS 173 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 2gquA1 LYS 173 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.84 2gquA1 GLU 174 H -0.00 0.09 -0.13 -0.55 8.60 8.02 2gquA1 GLU 174 HA -0.01 0.10 0.37 -0.75 4.29 4.00 2gquA1 GLU 174 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 2gquA1 GLU 174 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2gquA1 GLU 174 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 2gquA1 GLU 174 HG3 -0.00 -0.15 0.01 -0.04 2.34 2.16 2gquA1 GLU 175 H -0.00 0.16 -0.34 -0.55 8.60 7.87 2gquA1 GLU 175 HA -0.01 0.07 0.48 -0.75 4.29 4.08 2gquA1 GLU 175 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 2gquA1 GLU 175 HB3 -0.00 0.17 0.07 -0.04 1.99 2.19 2gquA1 GLU 175 HG2 -0.00 -0.02 -0.24 -0.04 2.34 2.04 2gquA1 GLU 175 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2gquA1 ILE 176 H -0.01 0.46 -0.13 -0.55 8.25 8.02 2gquA1 ILE 176 HA -0.02 -0.01 0.49 -0.75 4.18 3.89 2gquA1 ILE 176 HB -0.01 0.17 0.13 -0.04 1.89 2.14 2gquA1 ILE 176 HG12 -0.01 -0.11 -0.12 -0.04 1.49 1.21 2gquA1 ILE 176 HG13 -0.01 0.05 -0.14 -0.04 1.21 1.08 2gquA1 ILE 176 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.75 2gquA1 ILE 176 HD13 -0.00 0.06 -0.43 -0.04 0.88 0.47 2gquA1 LEU 177 H -0.01 0.55 -0.14 -0.55 8.37 8.21 2gquA1 LEU 177 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2gquA1 LEU 177 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 2gquA1 LEU 177 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2gquA1 LEU 177 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 2gquA1 LEU 177 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2gquA1 LEU 177 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 2gquA1 ARG 178 H -0.02 0.38 -0.28 -0.55 8.46 7.98 2gquA1 ARG 178 HA -0.02 0.04 0.53 -0.75 4.34 4.13 2gquA1 ARG 178 HB2 -0.01 0.08 0.21 -0.04 1.90 2.14 2gquA1 ARG 178 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2gquA1 ARG 178 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 2gquA1 ARG 178 HG3 -0.01 0.18 0.08 -0.04 1.67 1.88 2gquA1 ARG 178 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.17 2gquA1 ARG 178 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2gquA1 ARG 179 H -0.03 0.53 -0.09 -0.55 8.46 8.32 2gquA1 ARG 179 HA -0.06 0.03 0.48 -0.75 4.34 4.04 2gquA1 ARG 179 HB2 -0.04 0.13 0.21 -0.04 1.90 2.16 2gquA1 ARG 179 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 2gquA1 ARG 179 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2gquA1 ARG 179 HG3 -0.01 0.07 0.08 -0.04 1.67 1.77 2gquA1 ARG 179 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2gquA1 ARG 179 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2gquA1 MET 180 H -0.06 0.59 -0.10 -0.55 8.47 8.35 2gquA1 MET 180 HA -0.12 0.04 0.46 -0.75 4.52 4.15 2gquA1 MET 180 HB2 -0.05 0.11 0.15 -0.04 2.15 2.32 2gquA1 MET 180 HB3 -0.05 -0.03 0.01 -0.04 2.03 1.91 2gquA1 MET 180 HG2 -0.05 -0.01 0.06 -0.04 2.63 2.58 2gquA1 MET 180 HG3 -0.05 -0.03 0.07 -0.04 2.56 2.51 2gquA1 MET 180 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 2gquA1 ALA 181 H -0.06 0.46 -0.28 -0.55 8.40 7.98 2gquA1 ALA 181 HA -0.05 0.00 0.45 -0.75 4.34 3.99 2gquA1 ALA 181 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2gquA1 GLU 182 H -0.10 0.42 -0.24 -0.55 8.60 8.13 2gquA1 GLU 182 HA -0.05 0.02 0.49 -0.75 4.29 4.00 2gquA1 GLU 182 HB2 -0.04 0.00 0.12 -0.04 2.09 2.13 2gquA1 GLU 182 HB3 -0.18 0.15 0.15 -0.04 1.99 2.08 2gquA1 GLU 182 HG2 0.10 -0.01 -0.00 -0.04 2.34 2.38 2gquA1 GLU 182 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 2gquA1 VAL 183 H -0.33 0.40 -0.14 -0.55 8.24 7.63 2gquA1 VAL 183 HA -0.62 -0.00 0.44 -0.75 4.13 3.20 2gquA1 VAL 183 HB -0.21 0.10 0.14 -0.04 2.12 2.10 2gquA1 VAL 183 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.74 2gquA1 VAL 183 HG23 -0.73 0.07 -0.05 -0.04 0.95 0.20 2gquA1 ASP 184 H -0.11 0.53 -0.17 -0.55 8.40 8.11 2gquA1 ASP 184 HA -0.03 0.02 0.30 -0.75 4.63 4.17 2gquA1 ASP 184 HB2 -0.05 0.10 0.16 -0.04 2.71 2.89 2gquA1 ASP 184 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2gquA1 ARG 185 H -0.04 0.51 -0.18 -0.55 8.46 8.20 2gquA1 ARG 185 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 2gquA1 ARG 185 HB2 -0.01 0.04 0.14 -0.04 1.90 2.04 2gquA1 ARG 185 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 2gquA1 ARG 185 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 2gquA1 ARG 185 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2gquA1 ARG 185 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2gquA1 ARG 185 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2gquA1 ALA 186 H 0.04 0.54 -0.19 -0.55 8.40 8.24 2gquA1 ALA 186 HA 0.11 -0.01 0.42 -0.75 4.34 4.09 2gquA1 ALA 186 HB3 0.29 0.01 0.12 -0.04 1.41 1.78 2gquA1 ARG 187 H 0.05 0.43 -0.37 -0.55 8.46 8.02 2gquA1 ARG 187 HA 0.08 0.05 0.71 -0.75 4.34 4.43 2gquA1 ARG 187 HB2 0.02 0.09 0.05 -0.04 1.90 2.02 2gquA1 ARG 187 HB3 0.04 -0.06 0.12 -0.04 1.80 1.85 2gquA1 ARG 187 HG2 0.10 -0.09 -0.05 -0.04 1.67 1.59 2gquA1 ARG 187 HG3 0.06 0.31 -0.00 -0.04 1.67 2.00 2gquA1 ARG 187 HD2 0.05 0.13 -0.09 -0.04 3.22 3.27 2gquA1 ARG 187 HD3 0.02 -0.08 -0.14 -0.04 3.22 2.98 2gquA1 LYS 188 H 0.03 0.42 -0.35 -0.55 8.42 7.97 2gquA1 LYS 188 HA -0.00 0.04 0.26 -0.75 4.32 3.87 2gquA1 LYS 188 HB2 0.01 0.27 0.22 -0.04 1.87 2.34 2gquA1 LYS 188 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 2gquA1 LYS 188 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 2gquA1 LYS 188 HG3 0.00 -0.05 0.03 -0.04 1.46 1.41 2gquA1 LYS 188 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2gquA1 LYS 188 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 2gquA1 LYS 188 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2gquA1 LYS 188 HE3 0.01 0.04 -0.10 -0.04 2.99 2.89 2gquA1 GLY 189 H 0.04 0.12 -0.31 -0.55 8.43 7.73 2gquA1 GLY 189 HA2 0.01 0.06 0.39 -0.51 4.01 3.96 2gquA1 GLY 189 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 2gquA1 GLN 190 H -0.04 0.53 -0.46 -0.55 8.47 7.96 2gquA1 GLN 190 HA -0.34 0.05 0.56 -0.75 4.36 3.88 2gquA1 GLN 190 HB2 -0.12 0.14 0.06 -0.04 2.15 2.20 2gquA1 GLN 190 HB3 -0.50 0.03 -0.03 -0.04 2.02 1.48 2gquA1 GLN 190 HG2 -0.15 -0.10 -0.07 -0.04 2.40 2.04 2gquA1 GLN 190 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.31 2gquA1 GLN 190 HE21 0.13 -0.00 0.01 -0.04 6.97 7.07 2gquA1 GLN 190 HE22 0.14 -0.03 0.01 -0.04 7.69 7.76 2gquA1 PRO 191 HA -0.13 0.11 0.54 -0.51 4.44 4.46 2gquA1 PRO 191 HB2 -0.08 -0.03 -0.07 -0.04 2.28 2.06 2gquA1 PRO 191 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.93 2gquA1 PRO 191 HG2 -0.37 0.02 0.03 -0.04 2.03 1.67 2gquA1 PRO 191 HG3 -0.16 -0.06 0.07 -0.04 2.03 1.84 2gquA1 PRO 191 HD2 -1.94 0.06 0.16 -0.04 3.68 1.92 2gquA1 PRO 191 HD3 -0.45 0.17 0.15 -0.04 3.65 3.47 2gquA1 LYS 192 H -0.05 0.17 0.02 -0.55 8.42 8.00 2gquA1 LYS 192 HA -0.00 0.21 0.73 -0.75 4.32 4.50 2gquA1 LYS 192 HB2 -0.02 -0.04 0.23 -0.04 1.87 2.00 2gquA1 LYS 192 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 2gquA1 LYS 192 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2gquA1 LYS 192 HG3 -0.04 0.09 -0.29 -0.04 1.46 1.18 2gquA1 LYS 192 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2gquA1 LYS 192 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 2gquA1 LYS 192 HE2 -0.02 0.11 -0.05 -0.04 2.99 2.99 2gquA1 LYS 192 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2gquA1 ARG 193 H 0.02 0.18 -0.24 -0.55 8.46 7.87 2gquA1 ARG 193 HA 0.01 0.18 0.61 -0.75 4.34 4.38 2gquA1 ARG 193 HB2 0.03 0.03 -0.06 -0.04 1.90 1.87 2gquA1 ARG 193 HB3 0.02 -0.01 0.17 -0.04 1.80 1.94 2gquA1 ARG 193 HG2 -0.00 0.16 -0.29 -0.04 1.67 1.49 2gquA1 ARG 193 HG3 -0.00 -0.10 -0.18 -0.04 1.67 1.35 2gquA1 ARG 193 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2gquA1 ARG 193 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 2gquA1 LYS 194 H 0.02 0.15 0.16 -0.55 8.42 8.18 2gquA1 LYS 194 HA 0.00 0.21 0.68 -0.75 4.32 4.46 2gquA1 LYS 194 HB2 0.01 0.07 0.33 -0.04 1.87 2.24 2gquA1 LYS 194 HB3 -0.01 0.13 0.15 -0.04 1.79 2.01 2gquA1 LYS 194 HG2 -0.02 0.12 0.10 -0.04 1.46 1.62 2gquA1 LYS 194 HG3 -0.01 -0.12 0.11 -0.04 1.46 1.40 2gquA1 LYS 194 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2gquA1 LYS 194 HD3 -0.03 0.08 -0.03 -0.04 1.68 1.67 2gquA1 LYS 194 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2gquA1 LYS 194 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.90 2gquA1 SER 195 H 0.02 0.44 0.23 -0.55 8.46 8.61 2gquA1 SER 195 HA 0.07 0.14 0.60 -0.75 4.49 4.55 2gquA1 SER 195 HB2 0.27 0.10 0.12 -0.04 3.95 4.40 2gquA1 SER 195 HB3 0.20 -0.02 -0.39 -0.04 3.93 3.69 2gquA1 ALA 196 H 0.11 0.28 0.08 -0.55 8.40 8.32 2gquA1 ALA 196 HA -0.07 0.19 0.79 -0.75 4.34 4.50 2gquA1 ALA 196 HB3 -0.52 -0.03 -0.04 -0.04 1.41 0.79 2gquA1 GLY 197 H 0.08 0.04 -0.20 -0.55 8.43 7.79 2gquA1 GLY 197 HA2 -0.26 0.04 0.28 -0.51 4.01 3.56 2gquA1 GLY 197 HA3 -0.13 0.08 0.41 -0.51 4.01 3.86 2gquA1 CYS 198 H -0.37 0.11 0.16 -0.55 8.50 7.86 2gquA1 CYS 198 HA -0.63 0.16 0.51 -0.75 4.58 3.86 2gquA1 CYS 198 HB2 -0.19 0.02 0.18 -0.04 2.97 2.94 2gquA1 CYS 198 HB3 -0.18 0.12 0.03 -0.04 2.97 2.90 2gquA1 ALA 199 H -0.49 0.66 0.41 -0.55 8.40 8.43 2gquA1 ALA 199 HA -2.35 0.08 0.53 -0.75 4.34 1.84 2gquA1 ALA 199 HB3 -1.47 -0.02 0.09 -0.04 1.41 -0.03 2gquA1 PHE 200 H -0.26 0.09 0.00 -0.55 8.34 7.61 2gquA1 PHE 200 HA -0.23 0.13 0.97 -0.75 4.62 4.73 2gquA1 PHE 200 HB2 -0.12 -0.13 -0.03 -0.04 3.15 2.83 2gquA1 PHE 200 HB3 -0.10 0.17 -0.04 -0.04 3.06 3.05 2gquA1 PHE 200 HD2 -0.15 -0.00 -0.37 -0.04 7.28 6.72 2gquA1 PHE 200 HE2 -0.11 0.04 -0.11 -0.04 7.38 7.15 2gquA1 PHE 200 HZ -0.10 0.05 0.03 -0.04 7.32 7.26 2gquA1 LYS 201 H 0.06 0.50 0.08 -0.55 8.42 8.51 2gquA1 LYS 201 HA 0.12 0.05 0.65 -0.75 4.32 4.39 2gquA1 LYS 201 HB2 0.34 0.07 -0.04 -0.04 1.87 2.20 2gquA1 LYS 201 HB3 0.10 0.05 0.04 -0.04 1.79 1.94 2gquA1 LYS 201 HG2 0.07 0.17 -0.21 -0.04 1.46 1.45 2gquA1 LYS 201 HG3 0.10 -0.13 -0.07 -0.04 1.46 1.33 2gquA1 LYS 201 HD2 0.08 -0.06 -0.08 -0.04 1.69 1.59 2gquA1 LYS 201 HD3 0.14 -0.02 -0.08 -0.04 1.68 1.67 2gquA1 LYS 201 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 2gquA1 LYS 201 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.00 2gquA1 ASN 202 H 0.26 0.12 0.14 -0.55 8.53 8.50 2gquA1 ASN 202 HA 0.04 -0.07 0.58 -0.75 4.76 4.55 2gquA1 ASN 202 HB2 -0.05 -0.03 0.14 -0.04 2.88 2.89 2gquA1 ASN 202 HB3 -0.04 0.47 0.03 -0.04 2.79 3.21 2gquA1 ASN 202 HD21 0.08 -0.10 0.11 -0.04 7.03 7.08 2gquA1 ASN 202 HD22 0.03 0.08 0.09 -0.04 7.74 7.90 2gquA1 PRO 203 HA -0.03 0.16 0.59 -0.51 4.44 4.64 2gquA1 PRO 203 HB2 -0.04 -0.11 -0.05 -0.04 2.28 2.04 2gquA1 PRO 203 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 2gquA1 PRO 203 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.92 2gquA1 PRO 203 HG3 -0.03 0.15 0.04 -0.04 2.03 2.14 2gquA1 PRO 203 HD2 -0.02 -0.08 -0.01 -0.04 3.68 3.52 2gquA1 PRO 203 HD3 -0.01 0.27 0.17 -0.04 3.65 4.05 2gquA1 PRO 204 HA -0.16 0.10 0.29 -0.51 4.44 4.16 2gquA1 PRO 204 HB2 -0.06 -0.05 0.10 -0.04 2.28 2.24 2gquA1 PRO 204 HB3 -0.08 0.03 0.07 -0.04 2.02 2.01 2gquA1 PRO 204 HG2 -0.04 0.03 0.09 -0.04 2.03 2.06 2gquA1 PRO 204 HG3 -0.08 0.07 0.11 -0.04 2.03 2.09 2gquA1 PRO 204 HD2 -0.04 0.07 0.18 -0.04 3.68 3.84 2gquA1 PRO 204 HD3 -0.05 0.19 0.24 -0.04 3.65 3.98 2gquA1 GLY 205 H -0.05 0.06 -0.18 -0.55 8.43 7.71 2gquA1 GLY 205 HA2 -0.05 0.08 0.37 -0.51 4.01 3.90 2gquA1 GLY 205 HA3 -0.04 -0.04 0.29 -0.51 4.01 3.71 2gquA1 GLN 206 H -0.06 0.68 -0.40 -0.55 8.47 8.15 2gquA1 GLN 206 HA -0.03 0.16 0.51 -0.75 4.36 4.24 2gquA1 GLN 206 HB2 -0.03 0.04 -0.13 -0.04 2.15 1.99 2gquA1 GLN 206 HB3 -0.03 -0.06 -0.04 -0.04 2.02 1.85 2gquA1 GLN 206 HG2 -0.03 0.05 -0.18 -0.04 2.40 2.20 2gquA1 GLN 206 HG3 -0.03 -0.20 -0.47 -0.04 2.39 1.65 2gquA1 GLN 206 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.89 2gquA1 GLN 206 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.53 2gquA1 SER 207 H -0.01 0.18 0.11 -0.55 8.46 8.19 2gquA1 SER 207 HA 0.02 0.23 0.91 -0.75 4.49 4.90 2gquA1 SER 207 HB2 0.02 0.17 0.09 -0.04 3.95 4.19 2gquA1 SER 207 HB3 -0.00 0.01 0.20 -0.04 3.93 4.09 2gquA1 ALA 208 H 0.04 0.29 0.06 -0.55 8.40 8.25 2gquA1 ALA 208 HA -0.02 0.12 0.40 -0.75 4.34 4.08 2gquA1 ALA 208 HB3 0.05 0.08 -0.04 -0.04 1.41 1.45 2gquA1 GLY 209 H 0.12 0.13 -0.16 -0.55 8.43 7.97 2gquA1 GLY 209 HA2 0.10 0.03 0.25 -0.51 4.01 3.89 2gquA1 GLY 209 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 2gquA1 ARG 210 H -0.02 0.09 -0.25 -0.55 8.46 7.72 2gquA1 ARG 210 HA -0.06 0.07 0.42 -0.75 4.34 4.01 2gquA1 ARG 210 HB2 -0.03 -0.04 0.13 -0.04 1.90 1.91 2gquA1 ARG 210 HB3 -0.03 0.08 0.11 -0.04 1.80 1.93 2gquA1 ARG 210 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 2gquA1 ARG 210 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 2gquA1 ARG 210 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2gquA1 ARG 210 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2gquA1 LEU 211 H -0.03 0.45 -0.13 -0.55 8.37 8.12 2gquA1 LEU 211 HA -0.03 0.04 0.44 -0.75 4.35 4.05 2gquA1 LEU 211 HB2 -0.05 0.08 0.11 -0.04 1.64 1.74 2gquA1 LEU 211 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 2gquA1 LEU 211 HG -0.03 0.10 0.01 -0.04 1.64 1.67 2gquA1 LEU 211 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2gquA1 LEU 211 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2gquA1 ILE 212 H -0.03 0.58 -0.13 -0.55 8.25 8.11 2gquA1 ILE 212 HA -0.04 0.08 0.44 -0.75 4.18 3.90 2gquA1 ILE 212 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 2gquA1 ILE 212 HG12 -0.11 0.01 -0.04 -0.04 1.49 1.31 2gquA1 ILE 212 HG13 -0.09 0.06 -0.02 -0.04 1.21 1.12 2gquA1 ILE 212 HG23 0.03 0.04 -0.13 -0.04 0.93 0.83 2gquA1 ILE 212 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 2gquA1 ASP 213 H -0.02 0.55 -0.12 -0.55 8.40 8.26 2gquA1 ASP 213 HA -0.01 -0.04 0.42 -0.75 4.63 4.25 2gquA1 ASP 213 HB2 -0.04 -0.00 0.16 -0.04 2.71 2.78 2gquA1 ASP 213 HB3 -0.03 0.14 0.19 -0.04 2.70 2.95 2gquA1 GLU 214 H -0.02 0.55 -0.12 -0.55 8.60 8.46 2gquA1 GLU 214 HA -0.02 0.02 0.36 -0.75 4.29 3.90 2gquA1 GLU 214 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.14 2gquA1 GLU 214 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 2gquA1 GLU 214 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.38 2gquA1 GLU 214 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.25 2gquA1 ARG 215 H -0.02 0.33 -0.38 -0.55 8.46 7.84 2gquA1 ARG 215 HA -0.02 0.08 0.61 -0.75 4.34 4.26 2gquA1 ARG 215 HB2 -0.03 0.03 0.11 -0.04 1.90 1.96 2gquA1 ARG 215 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.84 2gquA1 ARG 215 HG2 -0.04 0.22 0.05 -0.04 1.67 1.86 2gquA1 ARG 215 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.54 2gquA1 ARG 215 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 2gquA1 ARG 215 HD3 -0.02 -0.00 -0.13 -0.04 3.22 3.02 2gquA1 GLY 216 H -0.01 0.41 -0.47 -0.55 8.43 7.82 2gquA1 GLY 216 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2gquA1 GLY 216 HA3 -0.00 0.03 0.34 -0.51 4.01 3.86 2gquA1 LEU 217 H -0.00 0.38 -0.12 -0.55 8.37 8.08 2gquA1 LEU 217 HA 0.01 0.14 0.39 -0.75 4.35 4.14 2gquA1 LEU 217 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2gquA1 LEU 217 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 2gquA1 LEU 217 HG -0.01 0.04 -0.19 -0.04 1.64 1.44 2gquA1 LEU 217 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2gquA1 LEU 217 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 2gquA1 LYS 218 H 0.02 0.04 -0.25 -0.55 8.42 7.68 2gquA1 LYS 218 HA 0.05 0.04 0.33 -0.75 4.32 3.98 2gquA1 LYS 218 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.84 2gquA1 LYS 218 HB3 0.03 0.06 -0.04 -0.04 1.79 1.81 2gquA1 LYS 218 HG2 0.05 0.07 -0.13 -0.04 1.46 1.41 2gquA1 LYS 218 HG3 0.02 -0.10 -0.08 -0.04 1.46 1.26 2gquA1 LYS 218 HD2 -0.00 -0.13 -0.01 -0.04 1.69 1.51 2gquA1 LYS 218 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2gquA1 LYS 218 HE2 0.02 0.18 -0.27 -0.04 2.99 2.88 2gquA1 LYS 218 HE3 0.02 -0.24 -0.41 -0.04 2.99 2.32 2gquA1 GLY 219 H 0.05 0.66 0.14 -0.55 8.43 8.73 2gquA1 GLY 219 HA2 0.04 -0.07 0.30 -0.51 4.01 3.76 2gquA1 GLY 219 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 2gquA1 LEU 220 H 0.04 0.47 -0.30 -0.55 8.37 8.03 2gquA1 LEU 220 HA 0.03 0.04 0.55 -0.75 4.35 4.21 2gquA1 LEU 220 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 2gquA1 LEU 220 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.56 2gquA1 LEU 220 HG 0.02 0.15 -0.00 -0.04 1.64 1.77 2gquA1 LEU 220 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 2gquA1 LEU 220 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 2gquA1 ARG 221 H 0.03 0.19 0.24 -0.55 8.46 8.37 2gquA1 ARG 221 HA 0.05 0.28 0.97 -0.75 4.34 4.89 2gquA1 ARG 221 HB2 0.03 0.11 -0.17 -0.04 1.90 1.83 2gquA1 ARG 221 HB3 0.03 -0.07 0.06 -0.04 1.80 1.77 2gquA1 ARG 221 HG2 0.03 -0.08 -0.18 -0.04 1.67 1.40 2gquA1 ARG 221 HG3 0.04 0.10 -0.21 -0.04 1.67 1.56 2gquA1 ARG 221 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 2gquA1 ARG 221 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 2gquA1 VAL 222 H 0.04 0.73 0.14 -0.55 8.24 8.60 2gquA1 VAL 222 HA 0.03 0.11 0.60 -0.75 4.13 4.11 2gquA1 VAL 222 HB 0.05 0.05 0.18 -0.04 2.12 2.36 2gquA1 VAL 222 HG13 0.03 -0.04 0.00 -0.04 0.97 0.92 2gquA1 VAL 222 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 2gquA1 GLY 223 H 0.02 0.19 0.06 -0.55 8.43 8.15 2gquA1 GLY 223 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 2gquA1 GLY 223 HA3 0.02 -0.07 0.57 -0.51 4.01 4.03 2gquA1 ASP 224 H 0.02 0.05 0.20 -0.55 8.40 8.12 2gquA1 ASP 224 HA 0.02 0.29 0.74 -0.75 4.63 4.93 2gquA1 ASP 224 HB2 0.01 0.00 -0.10 -0.04 2.71 2.59 2gquA1 ASP 224 HB3 0.01 -0.20 0.13 -0.04 2.70 2.61 2gquA1 ALA 225 H 0.03 0.39 -0.07 -0.55 8.40 8.21 2gquA1 ALA 225 HA 0.05 0.31 0.94 -0.75 4.34 4.89 2gquA1 ALA 225 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2gquA1 MET 226 H 0.08 0.56 0.28 -0.55 8.47 8.85 2gquA1 MET 226 HA 0.06 0.31 0.94 -0.75 4.52 5.08 2gquA1 MET 226 HB2 0.05 -0.02 -0.36 -0.04 2.15 1.78 2gquA1 MET 226 HB3 0.06 -0.09 -0.10 -0.04 2.03 1.85 2gquA1 MET 226 HG2 0.06 0.10 -0.39 -0.04 2.63 2.35 2gquA1 MET 226 HG3 0.05 0.21 -0.31 -0.04 2.56 2.46 2gquA1 MET 226 HE3 0.04 -0.03 -0.10 -0.04 2.10 1.97 2gquA1 ILE 227 H 0.07 0.62 0.18 -0.55 8.25 8.58 2gquA1 ILE 227 HA 0.12 0.09 0.84 -0.75 4.18 4.47 2gquA1 ILE 227 HB 0.07 -0.01 0.23 -0.04 1.89 2.14 2gquA1 ILE 227 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.49 2gquA1 ILE 227 HG13 0.09 -0.01 0.03 -0.04 1.21 1.27 2gquA1 ILE 227 HG23 0.10 0.04 -0.14 -0.04 0.93 0.88 2gquA1 ILE 227 HD13 0.07 0.05 -0.03 -0.04 0.88 0.92 2gquA1 SER 228 H 0.15 0.77 0.39 -0.55 8.46 9.23 2gquA1 SER 228 HA 0.08 -0.03 0.27 -0.75 4.49 4.06 2gquA1 SER 228 HB2 0.13 0.02 0.11 -0.04 3.95 4.17 2gquA1 SER 228 HB3 0.19 0.32 0.28 -0.04 3.93 4.67 2gquA1 LEU 229 H 0.04 0.13 0.15 -0.55 8.37 8.15 2gquA1 LEU 229 HA 0.03 0.13 0.51 -0.75 4.35 4.28 2gquA1 LEU 229 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 2gquA1 LEU 229 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 2gquA1 LEU 229 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2gquA1 LEU 229 HD13 0.02 0.00 -0.00 -0.04 0.93 0.90 2gquA1 LEU 229 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2gquA1 GLU 230 H 0.03 -0.05 -0.20 -0.55 8.60 7.83 2gquA1 GLU 230 HA 0.01 0.16 0.56 -0.75 4.29 4.26 2gquA1 GLU 230 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.98 2gquA1 GLU 230 HB3 -0.03 0.18 -0.04 -0.04 1.99 2.06 2gquA1 GLU 230 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 2gquA1 GLU 230 HG3 -0.00 -0.15 -0.02 -0.04 2.34 2.13 2gquA1 HIS 231 H 0.11 0.11 -0.16 -0.55 8.41 7.92 2gquA1 HIS 231 HA 0.04 0.11 0.66 -0.75 4.63 4.70 2gquA1 HIS 231 HB2 -0.12 0.38 -0.17 -0.04 3.26 3.31 2gquA1 HIS 231 HB3 -0.04 -0.08 0.08 -0.04 3.20 3.12 2gquA1 HIS 231 HD2 0.04 0.12 -0.16 -0.04 6.97 6.92 2gquA1 HIS 231 HE1 0.16 -0.11 0.03 -0.04 7.75 7.78 2gquA1 GLY 232 H -0.04 0.19 0.07 -0.55 8.43 8.11 2gquA1 GLY 232 HA2 0.12 0.20 0.23 -0.51 4.01 4.05 2gquA1 GLY 232 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 2gquA1 ASN 233 H 0.72 0.02 -0.28 -0.55 8.53 8.45 2gquA1 ASN 233 HA 0.19 0.20 0.58 -0.75 4.76 4.97 2gquA1 ASN 233 HB2 0.31 -0.17 0.03 -0.04 2.88 3.01 2gquA1 ASN 233 HB3 0.13 0.07 0.02 -0.04 2.79 2.98 2gquA1 ASN 233 HD21 0.05 0.70 0.09 -0.04 7.03 7.82 2gquA1 ASN 233 HD22 0.10 -0.09 0.05 -0.04 7.74 7.76 2gquA1 PHE 234 H 0.45 0.46 -0.36 -0.55 8.34 8.34 2gquA1 PHE 234 HA 0.05 0.31 0.93 -0.75 4.62 5.16 2gquA1 PHE 234 HB2 0.08 0.05 0.18 -0.04 3.15 3.42 2gquA1 PHE 234 HB3 0.06 0.01 -0.05 -0.04 3.06 3.04 2gquA1 PHE 234 HD2 -0.16 -0.11 -0.13 -0.04 7.28 6.85 2gquA1 PHE 234 HE2 -0.37 0.01 -0.04 -0.04 7.38 6.94 2gquA1 PHE 234 HZ -0.11 0.05 -0.03 -0.04 7.32 7.19 2gquA1 ILE 235 H 0.15 0.21 0.15 -0.55 8.25 8.21 2gquA1 ILE 235 HA 0.17 0.23 0.96 -0.75 4.18 4.78 2gquA1 ILE 235 HB 0.42 -0.05 0.11 -0.04 1.89 2.33 2gquA1 ILE 235 HG12 0.13 0.03 -0.13 -0.04 1.49 1.48 2gquA1 ILE 235 HG13 0.07 -0.01 -0.17 -0.04 1.21 1.06 2gquA1 ILE 235 HG23 0.21 -0.01 -0.21 -0.04 0.93 0.87 2gquA1 ILE 235 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 2gquA1 VAL 236 H 0.13 0.75 0.34 -0.55 8.24 8.91 2gquA1 VAL 236 HA 0.12 0.32 1.07 -0.75 4.13 4.88 2gquA1 VAL 236 HB 0.07 0.08 0.03 -0.04 2.12 2.27 2gquA1 VAL 236 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 2gquA1 VAL 236 HG23 0.07 0.01 -0.07 -0.04 0.95 0.93 2gquA1 ASN 237 H 0.04 0.65 0.25 -0.55 8.53 8.93 2gquA1 ASN 237 HA 0.03 0.09 0.90 -0.75 4.76 5.02 2gquA1 ASN 237 HB2 -0.01 0.02 0.04 -0.04 2.88 2.88 2gquA1 ASN 237 HB3 -0.00 0.07 0.23 -0.04 2.79 3.05 2gquA1 ASN 237 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 2gquA1 ASN 237 HD22 -0.04 0.44 0.07 -0.04 7.74 8.18 2gquA1 LEU 238 H 0.02 0.77 0.29 -0.55 8.37 8.90 2gquA1 LEU 238 HA 0.02 0.10 0.52 -0.75 4.35 4.24 2gquA1 LEU 238 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 2gquA1 LEU 238 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 2gquA1 LEU 238 HG 0.03 0.11 -0.08 -0.04 1.64 1.67 2gquA1 LEU 238 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 2gquA1 LEU 238 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2gquA1 GLY 239 H 0.01 -0.04 -0.32 -0.55 8.43 7.53 2gquA1 GLY 239 HA2 0.00 0.12 0.29 -0.51 4.01 3.91 2gquA1 GLY 239 HA3 0.00 0.06 0.57 -0.51 4.01 4.13 2gquA1 GLN 240 H 0.01 0.10 0.02 -0.55 8.47 8.05 2gquA1 GLN 240 HA -0.00 0.36 0.90 -0.75 4.36 4.86 2gquA1 GLN 240 HB2 0.00 -0.03 0.20 -0.04 2.15 2.28 2gquA1 GLN 240 HB3 0.00 0.10 0.03 -0.04 2.02 2.11 2gquA1 GLN 240 HG2 0.00 -0.08 -0.01 -0.04 2.40 2.27 2gquA1 GLN 240 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 2gquA1 GLN 240 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 2gquA1 GLN 240 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2gquA1 ALA 241 H 0.00 0.11 -0.14 -0.55 8.40 7.82 2gquA1 ALA 241 HA 0.01 -0.15 0.49 -0.75 4.34 3.95 2gquA1 ALA 241 HB3 0.01 0.06 -0.13 -0.04 1.41 1.30 2gquA1 ARG 242 H 0.01 0.04 0.25 -0.55 8.46 8.21 2gquA1 ARG 242 HA 0.00 0.27 0.88 -0.75 4.34 4.74 2gquA1 ARG 242 HB2 0.01 -0.12 0.15 -0.04 1.90 1.90 2gquA1 ARG 242 HB3 0.01 -0.09 0.18 -0.04 1.80 1.86 2gquA1 ARG 242 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 2gquA1 ARG 242 HG3 0.01 0.19 0.00 -0.04 1.67 1.83 2gquA1 ARG 242 HD2 0.01 0.09 0.05 -0.04 3.22 3.33 2gquA1 ARG 242 HD3 0.01 -0.05 0.11 -0.04 3.22 3.26 2gquA1 ALA 243 H -0.00 0.21 0.14 -0.55 8.40 8.20 2gquA1 ALA 243 HA -0.02 0.15 0.40 -0.75 4.34 4.11 2gquA1 ALA 243 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2gquA1 LYS 244 H 0.02 0.06 -0.14 -0.55 8.42 7.81 2gquA1 LYS 244 HA 0.03 0.11 0.41 -0.75 4.32 4.12 2gquA1 LYS 244 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2gquA1 LYS 244 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 2gquA1 LYS 244 HG2 0.03 0.03 -0.35 -0.04 1.46 1.13 2gquA1 LYS 244 HG3 0.03 0.04 -0.00 -0.04 1.46 1.49 2gquA1 LYS 244 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2gquA1 LYS 244 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2gquA1 LYS 244 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2gquA1 LYS 244 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2gquA1 ASP 245 H 0.03 0.13 -0.31 -0.55 8.40 7.70 2gquA1 ASP 245 HA 0.04 0.08 0.45 -0.75 4.63 4.44 2gquA1 ASP 245 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 2gquA1 ASP 245 HB3 0.04 0.34 0.07 -0.04 2.70 3.10 2gquA1 VAL 246 H 0.04 0.33 -0.10 -0.55 8.24 7.96 2gquA1 VAL 246 HA 0.11 0.07 0.48 -0.75 4.13 4.03 2gquA1 VAL 246 HB 0.03 0.05 0.11 -0.04 2.12 2.27 2gquA1 VAL 246 HG13 0.19 0.01 -0.18 -0.04 0.97 0.95 2gquA1 VAL 246 HG23 0.01 0.03 -0.09 -0.04 0.95 0.85 2gquA1 LEU 247 H 0.07 0.65 -0.07 -0.55 8.37 8.48 2gquA1 LEU 247 HA 0.12 0.04 0.40 -0.75 4.35 4.15 2gquA1 LEU 247 HB2 0.06 0.07 0.11 -0.04 1.64 1.83 2gquA1 LEU 247 HB3 0.07 0.01 -0.07 -0.04 1.64 1.61 2gquA1 LEU 247 HG 0.07 0.00 -0.05 -0.04 1.64 1.62 2gquA1 LEU 247 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 2gquA1 LEU 247 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 2gquA1 GLU 248 H 0.06 0.36 -0.32 -0.55 8.60 8.16 2gquA1 GLU 248 HA 0.05 0.03 0.41 -0.75 4.29 4.02 2gquA1 GLU 248 HB2 0.04 0.13 0.19 -0.04 2.09 2.41 2gquA1 GLU 248 HB3 0.05 0.07 0.11 -0.04 1.99 2.18 2gquA1 GLU 248 HG2 0.04 0.01 -0.01 -0.04 2.34 2.33 2gquA1 GLU 248 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 2gquA1 LEU 249 H 0.08 0.47 -0.19 -0.55 8.37 8.19 2gquA1 LEU 249 HA 0.07 0.03 0.34 -0.75 4.35 4.03 2gquA1 LEU 249 HB2 0.08 0.07 0.07 -0.04 1.64 1.83 2gquA1 LEU 249 HB3 0.12 0.11 0.02 -0.04 1.64 1.84 2gquA1 LEU 249 HG 0.10 -0.01 -0.17 -0.04 1.64 1.52 2gquA1 LEU 249 HD13 0.06 0.00 -0.19 -0.04 0.93 0.76 2gquA1 LEU 249 HD23 0.10 -0.02 -0.29 -0.04 0.89 0.64 2gquA1 VAL 250 H 0.12 0.46 -0.21 -0.55 8.24 8.06 2gquA1 VAL 250 HA 0.26 0.02 0.48 -0.75 4.13 4.13 2gquA1 VAL 250 HB 0.11 0.10 0.16 -0.04 2.12 2.45 2gquA1 VAL 250 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 2gquA1 VAL 250 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 2gquA1 ARG 251 H 0.09 0.56 -0.12 -0.55 8.46 8.44 2gquA1 ARG 251 HA 0.07 0.02 0.42 -0.75 4.34 4.09 2gquA1 ARG 251 HB2 0.05 0.11 0.18 -0.04 1.90 2.21 2gquA1 ARG 251 HB3 0.04 -0.03 0.02 -0.04 1.80 1.78 2gquA1 ARG 251 HG2 0.06 -0.02 0.02 -0.04 1.67 1.68 2gquA1 ARG 251 HG3 0.06 0.09 0.04 -0.04 1.67 1.82 2gquA1 ARG 251 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 2gquA1 ARG 251 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 2gquA1 ARG 252 H 0.06 0.54 -0.15 -0.55 8.46 8.37 2gquA1 ARG 252 HA 0.02 -0.00 0.40 -0.75 4.34 4.01 2gquA1 ARG 252 HB2 0.05 0.12 0.13 -0.04 1.90 2.16 2gquA1 ARG 252 HB3 0.03 -0.02 0.00 -0.04 1.80 1.78 2gquA1 ARG 252 HG2 0.04 0.13 0.02 -0.04 1.67 1.82 2gquA1 ARG 252 HG3 0.04 -0.05 -0.07 -0.04 1.67 1.54 2gquA1 ARG 252 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2gquA1 ARG 252 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2gquA1 VAL 253 H 0.07 0.45 -0.22 -0.55 8.24 7.99 2gquA1 VAL 253 HA -0.04 0.03 0.45 -0.75 4.13 3.81 2gquA1 VAL 253 HB 0.07 0.14 0.18 -0.04 2.12 2.47 2gquA1 VAL 253 HG13 -0.50 -0.02 -0.11 -0.04 0.97 0.30 2gquA1 VAL 253 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 2gquA1 GLN 254 H 0.01 0.50 -0.06 -0.55 8.47 8.37 2gquA1 GLN 254 HA -0.11 0.26 0.48 -0.75 4.36 4.23 2gquA1 GLN 254 HB2 0.03 0.00 0.15 -0.04 2.15 2.30 2gquA1 GLN 254 HB3 0.00 -0.06 0.12 -0.04 2.02 2.05 2gquA1 GLN 254 HG2 -0.03 0.07 0.11 -0.04 2.40 2.50 2gquA1 GLN 254 HG3 0.12 0.13 0.08 -0.04 2.39 2.67 2gquA1 GLN 254 HE21 0.13 -0.15 0.05 -0.04 6.97 6.97 2gquA1 GLN 254 HE22 0.20 0.34 0.10 -0.04 7.69 8.29 2gquA1 GLU 255 H -0.01 0.43 -0.37 -0.55 8.60 8.11 2gquA1 GLU 255 HA -0.01 -0.01 0.52 -0.75 4.29 4.04 2gquA1 GLU 255 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2gquA1 GLU 255 HB3 -0.00 0.18 0.10 -0.04 1.99 2.23 2gquA1 GLU 255 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 2gquA1 GLU 255 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 2gquA1 GLU 256 H -0.05 0.45 -0.25 -0.55 8.60 8.20 2gquA1 GLU 256 HA -0.03 0.10 0.72 -0.75 4.29 4.32 2gquA1 GLU 256 HB2 -0.05 0.08 0.12 -0.04 2.09 2.19 2gquA1 GLU 256 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 2gquA1 GLU 256 HG2 -0.02 0.13 0.02 -0.04 2.34 2.43 2gquA1 GLU 256 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 2gquA1 LEU 257 H -0.09 0.42 0.05 -0.55 8.37 8.20 2gquA1 LEU 257 HA -0.08 0.16 0.79 -0.75 4.35 4.47 2gquA1 LEU 257 HB2 -0.20 0.01 -0.01 -0.04 1.64 1.40 2gquA1 LEU 257 HB3 -0.15 -0.06 -0.13 -0.04 1.64 1.26 2gquA1 LEU 257 HG -0.08 0.04 -0.41 -0.04 1.64 1.15 2gquA1 LEU 257 HD13 -0.12 0.00 -0.24 -0.04 0.93 0.53 2gquA1 LEU 257 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.75 2gquA1 PRO 258 HA -0.05 0.16 0.58 -0.51 4.44 4.62 2gquA1 PRO 258 HB2 -0.03 -0.02 0.17 -0.04 2.28 2.36 2gquA1 PRO 258 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2gquA1 PRO 258 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.02 2gquA1 PRO 258 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2gquA1 PRO 258 HD2 -0.06 0.06 0.14 -0.04 3.68 3.78 2gquA1 PRO 258 HD3 -0.05 0.20 0.08 -0.04 3.65 3.84 2gquA1 LEU 259 H -0.15 0.54 0.08 -0.55 8.37 8.30 2gquA1 LEU 259 HA -0.07 0.15 0.84 -0.75 4.35 4.51 2gquA1 LEU 259 HB2 -0.66 0.04 -0.06 -0.04 1.64 0.91 2gquA1 LEU 259 HB3 -0.31 0.01 -0.09 -0.04 1.64 1.21 2gquA1 LEU 259 HG -0.23 -0.05 -0.39 -0.04 1.64 0.92 2gquA1 LEU 259 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.29 2gquA1 LEU 259 HD23 -0.09 0.03 -0.07 -0.04 0.89 0.73 2gquA1 GLU 260 H 0.06 0.19 0.13 -0.55 8.60 8.44 2gquA1 GLU 260 HA 0.11 0.15 0.87 -0.75 4.29 4.66 2gquA1 GLU 260 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 2gquA1 GLU 260 HB3 0.06 0.10 0.04 -0.04 1.99 2.14 2gquA1 GLU 260 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 2gquA1 GLU 260 HG3 0.04 0.01 -0.03 -0.04 2.34 2.31 2gquA1 LEU 261 H 0.07 0.11 0.14 -0.55 8.37 8.15 2gquA1 LEU 261 HA -0.28 0.08 0.59 -0.75 4.35 3.99 2gquA1 LEU 261 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 2gquA1 LEU 261 HB3 -0.06 0.16 -0.01 -0.04 1.64 1.69 2gquA1 LEU 261 HG -0.04 -0.03 0.03 -0.04 1.64 1.57 2gquA1 LEU 261 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 2gquA1 LEU 261 HD23 -0.79 -0.02 -0.01 -0.04 0.89 0.03 2gquA1 GLU 262 H -0.36 0.62 0.39 -0.55 8.60 8.71 2gquA1 GLU 262 HA -0.05 0.14 0.82 -0.75 4.29 4.45 2gquA1 GLU 262 HB2 -0.09 -0.11 -0.22 -0.04 2.09 1.62 2gquA1 GLU 262 HB3 -0.24 0.18 -0.22 -0.04 1.99 1.67 2gquA1 GLU 262 HG2 -0.03 0.00 -0.21 -0.04 2.34 2.06 2gquA1 GLU 262 HG3 -0.09 0.02 0.06 -0.04 2.34 2.28 2gquA1 TRP 263 H -0.28 0.17 0.16 -0.55 7.97 7.47 2gquA1 TRP 263 HA -0.12 0.14 0.46 -0.75 4.62 4.35 2gquA1 TRP 263 HB2 -0.14 -0.09 -0.01 -0.04 3.23 2.95 2gquA1 TRP 263 HB3 -0.12 -0.01 -0.14 -0.04 3.23 2.92 2gquA1 TRP 263 HD1 -0.16 0.07 -0.04 -0.04 7.22 7.05 2gquA1 TRP 263 HE1 -0.20 0.21 -0.41 -0.04 10.20 9.76 2gquA1 TRP 263 HE3 -0.15 -0.02 -0.08 -0.04 7.59 7.30 2gquA1 TRP 263 HZ2 -0.14 0.01 -0.01 -0.04 7.44 7.26 2gquA1 TRP 263 HZ3 -0.12 -0.04 -0.12 -0.04 7.13 6.81 2gquA1 TRP 263 HH2 -0.10 -0.03 -0.05 -0.04 7.19 6.97 2gquA1 GLU 264 H 0.06 0.51 0.37 -0.55 8.60 8.98 2gquA1 GLU 264 HA 0.10 0.13 0.75 -0.75 4.29 4.52 2gquA1 GLU 264 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 2gquA1 GLU 264 HB3 0.04 -0.06 -0.09 -0.04 1.99 1.83 2gquA1 GLU 264 HG2 0.09 0.11 0.06 -0.04 2.34 2.56 2gquA1 GLU 264 HG3 0.08 -0.02 0.03 -0.04 2.34 2.38 2gquA1 VAL 265 H 0.14 0.22 0.13 -0.55 8.24 8.18 2gquA1 VAL 265 HA 0.05 0.29 0.99 -0.75 4.13 4.71 2gquA1 VAL 265 HB 0.12 0.01 0.09 -0.04 2.12 2.30 2gquA1 VAL 265 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 2gquA1 VAL 265 HG23 0.13 0.02 -0.12 -0.04 0.95 0.94 2gquA1 TRP 266 H 0.18 0.64 0.30 -0.55 7.97 8.54 2gquA1 TRP 266 HA -0.01 0.18 0.84 -0.75 4.62 4.87 2gquA1 TRP 266 HB2 -0.03 -0.06 0.06 -0.04 3.23 3.15 2gquA1 TRP 266 HB3 -0.02 0.03 -0.10 -0.04 3.23 3.10 2gquA1 TRP 266 HD1 -0.01 0.18 -0.59 -0.04 7.22 6.76 2gquA1 TRP 266 HE1 -0.01 0.03 -0.09 -0.04 10.20 10.10 2gquA1 TRP 266 HE3 -0.02 -0.03 -0.13 -0.04 7.59 7.37 2gquA1 TRP 266 HZ2 -0.00 0.10 -0.01 -0.04 7.44 7.48 2gquA1 TRP 266 HZ3 -0.01 0.01 -0.16 -0.04 7.13 6.92 2gquA1 TRP 266 HH2 0.00 0.00 -0.46 -0.04 7.19 6.70 2gquA1 PRO 267 HA -0.04 0.11 0.18 -0.51 4.44 4.18 2gquA1 PRO 267 HB2 -0.03 0.05 0.06 -0.04 2.28 2.33 2gquA1 PRO 267 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2gquA1 PRO 267 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2gquA1 PRO 267 HG3 0.01 0.11 0.08 -0.04 2.03 2.20 2gquA1 PRO 267 HD2 0.07 -0.00 0.24 -0.04 3.68 3.95 2gquA1 PRO 267 HD3 0.07 0.25 0.20 -0.04 3.65 4.13