============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 3 0.840 24.189 47.957 17.647 -99.200 -91.000 HIS 6 0.900 13.080 42.277 20.087 -99.200 -91.000 TYR 7 0.840 16.102 33.387 15.531 -99.200 -91.000 PHE 8 1.000 10.692 31.780 16.948 -99.200 -91.000 PHE 19 1.000 30.525 33.853 15.793 -99.200 -91.000 HIS 24 0.900 32.690 47.784 15.651 -99.200 -91.000 PHE 28 1.000 24.680 40.849 20.950 -99.200 -91.000 TRP 38 1.040 5.947 33.696 16.371 -99.200 -91.000 TRP6 38 1.020 6.863 35.851 16.225 -99.200 -91.000 TYR 46 0.840 10.350 45.802 10.111 -99.200 -91.000 HIS 69 0.900 23.142 48.974 8.362 -99.200 -91.000 PHE 74 1.000 29.322 47.019 13.911 -99.200 -91.000 TYR 85 0.840 31.556 39.252 -6.723 -99.200 -91.000 PHE 98 1.000 21.841 27.998 8.586 -99.200 -91.000 PHE 106 1.000 12.790 24.195 9.691 -99.200 -91.000 TYR 119 0.840 24.306 18.888 3.821 -99.200 -91.000 PHE 129 1.000 33.757 28.659 -5.719 -99.200 -91.000 PHE 143 1.000 42.040 36.914 9.064 -99.200 -91.000 PHE 144 1.000 36.947 31.791 2.821 -99.200 -91.000 HIS 155 0.900 27.362 33.009 7.412 -99.200 -91.000 TYR 157 0.840 33.073 28.887 15.044 -99.200 -91.000 HIS 166 0.900 22.661 16.137 8.315 -99.200 -91.000 TYR 193 0.840 28.618 35.298 20.791 -99.200 -91.000 PHE 202 1.000 17.915 22.657 16.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gsqA1 PRO 1 HA -0.09 -0.09 0.16 -0.51 4.44 3.91 2gsqA1 PRO 1 HB2 -0.43 0.01 -0.08 -0.04 2.28 1.74 2gsqA1 PRO 1 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.79 2gsqA1 PRO 1 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 2gsqA1 PRO 1 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2gsqA1 PRO 1 HD2 0.17 0.03 0.02 -0.04 3.68 3.85 2gsqA1 PRO 1 HD3 0.07 0.00 0.03 -0.04 3.65 3.71 2gsqA1 LYS 2 H -0.16 0.02 0.16 -0.55 8.42 7.88 2gsqA1 LYS 2 HA -0.07 0.24 0.86 -0.75 4.32 4.59 2gsqA1 LYS 2 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 2gsqA1 LYS 2 HB3 -0.05 -0.11 0.10 -0.04 1.79 1.69 2gsqA1 LYS 2 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2gsqA1 LYS 2 HG3 0.03 0.01 -0.13 -0.04 1.46 1.32 2gsqA1 LYS 2 HD2 0.02 0.07 0.07 -0.04 1.69 1.81 2gsqA1 LYS 2 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2gsqA1 LYS 2 HE2 0.11 0.08 0.05 -0.04 2.99 3.19 2gsqA1 LYS 2 HE3 0.15 0.04 0.16 -0.04 2.99 3.29 2gsqA1 TYR 3 H 0.11 0.26 0.20 -0.55 8.29 8.32 2gsqA1 TYR 3 HA 0.07 0.29 0.99 -0.75 4.56 5.15 2gsqA1 TYR 3 HB2 0.19 0.07 0.26 -0.04 3.06 3.54 2gsqA1 TYR 3 HB3 0.08 -0.03 -0.06 -0.04 2.98 2.93 2gsqA1 TYR 3 HD2 0.09 0.11 -0.00 -0.04 7.15 7.30 2gsqA1 TYR 3 HE2 0.09 0.02 -0.06 -0.04 6.85 6.85 2gsqA1 THR 4 H 0.14 0.71 0.35 -0.55 8.28 8.93 2gsqA1 THR 4 HA 0.13 0.24 1.01 -0.75 4.39 5.02 2gsqA1 THR 4 HB 0.16 -0.04 0.04 -0.04 4.32 4.44 2gsqA1 THR 4 HG23 -0.07 0.00 -0.12 -0.04 1.22 0.99 2gsqA1 LEU 5 H 0.08 0.70 0.34 -0.55 8.37 8.94 2gsqA1 LEU 5 HA 0.10 0.25 0.99 -0.75 4.35 4.93 2gsqA1 LEU 5 HB2 0.08 0.00 -0.05 -0.04 1.64 1.63 2gsqA1 LEU 5 HB3 0.12 -0.05 0.13 -0.04 1.64 1.80 2gsqA1 LEU 5 HG -0.07 -0.03 -0.12 -0.04 1.64 1.37 2gsqA1 LEU 5 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2gsqA1 LEU 5 HD23 0.01 0.02 -0.14 -0.04 0.89 0.75 2gsqA1 HIS 6 H 0.24 0.66 0.36 -0.55 8.41 9.12 2gsqA1 HIS 6 HA 0.06 0.38 0.90 -0.75 4.63 5.23 2gsqA1 HIS 6 HB2 0.07 -0.03 0.25 -0.04 3.26 3.52 2gsqA1 HIS 6 HB3 0.05 -0.01 0.03 -0.04 3.20 3.23 2gsqA1 HIS 6 HD2 0.07 0.02 -0.08 -0.04 6.97 6.94 2gsqA1 HIS 6 HE1 0.06 -0.02 -0.13 -0.04 7.75 7.61 2gsqA1 TYR 7 H 0.06 0.64 0.34 -0.55 8.29 8.78 2gsqA1 TYR 7 HA -0.24 -0.04 0.42 -0.75 4.56 3.95 2gsqA1 TYR 7 HB2 0.01 0.03 -0.22 -0.04 3.06 2.84 2gsqA1 TYR 7 HB3 0.03 0.13 -0.03 -0.04 2.98 3.07 2gsqA1 TYR 7 HD2 0.00 0.11 -0.00 -0.04 7.15 7.22 2gsqA1 TYR 7 HE2 0.14 0.06 -0.31 -0.04 6.85 6.70 2gsqA1 PHE 8 H -1.11 0.02 0.11 -0.55 8.34 6.81 2gsqA1 PHE 8 HA -0.22 0.56 0.72 -0.75 4.62 4.92 2gsqA1 PHE 8 HB2 -0.71 -0.08 -0.02 -0.04 3.15 2.29 2gsqA1 PHE 8 HB3 -0.27 0.05 0.06 -0.04 3.06 2.86 2gsqA1 PHE 8 HD2 -0.46 0.02 -0.03 -0.04 7.28 6.77 2gsqA1 PHE 8 HE2 -0.43 -0.01 -0.04 -0.04 7.38 6.86 2gsqA1 PHE 8 HZ -1.21 0.04 -0.02 -0.04 7.32 6.08 2gsqA1 PRO 9 HA 0.06 0.14 0.43 -0.51 4.44 4.56 2gsqA1 PRO 9 HB2 0.02 0.04 0.18 -0.04 2.28 2.48 2gsqA1 PRO 9 HB3 0.04 0.04 0.05 -0.04 2.02 2.10 2gsqA1 PRO 9 HG2 0.02 0.02 0.14 -0.04 2.03 2.17 2gsqA1 PRO 9 HG3 0.05 -0.02 0.07 -0.04 2.03 2.08 2gsqA1 PRO 9 HD2 0.08 0.03 0.17 -0.04 3.68 3.92 2gsqA1 PRO 9 HD3 0.11 0.41 0.31 -0.04 3.65 4.45 2gsqA1 LEU 10 H 0.14 0.59 0.11 -0.55 8.37 8.67 2gsqA1 LEU 10 HA 0.05 0.18 0.56 -0.75 4.35 4.39 2gsqA1 LEU 10 HB2 0.19 -0.03 -0.35 -0.04 1.64 1.41 2gsqA1 LEU 10 HB3 0.21 -0.16 -0.05 -0.04 1.64 1.59 2gsqA1 LEU 10 HG 0.01 -0.00 -0.61 -0.04 1.64 0.99 2gsqA1 LEU 10 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.83 2gsqA1 LEU 10 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 2gsqA1 MET 11 H 0.14 0.37 0.06 -0.55 8.47 8.50 2gsqA1 MET 11 HA 0.19 0.16 0.43 -0.75 4.52 4.54 2gsqA1 MET 11 HB2 0.17 -0.29 0.19 -0.04 2.15 2.18 2gsqA1 MET 11 HB3 0.14 0.06 0.07 -0.04 2.03 2.26 2gsqA1 MET 11 HG2 0.13 0.07 -0.06 -0.04 2.63 2.74 2gsqA1 MET 11 HG3 0.09 0.05 -0.04 -0.04 2.56 2.63 2gsqA1 MET 11 HE3 0.12 -0.01 -0.17 -0.04 2.10 2.00 2gsqA1 GLY 12 H 0.27 -0.09 0.07 -0.55 8.43 8.13 2gsqA1 GLY 12 HA2 0.35 0.08 0.31 -0.51 4.01 4.24 2gsqA1 GLY 12 HA3 0.42 0.02 0.35 -0.51 4.01 4.29 2gsqA1 ARG 13 H 0.24 0.18 0.19 -0.55 8.46 8.51 2gsqA1 ARG 13 HA -0.11 0.10 0.44 -0.75 4.34 4.02 2gsqA1 ARG 13 HB2 -0.02 0.08 0.20 -0.04 1.90 2.12 2gsqA1 ARG 13 HB3 -0.04 -0.07 0.24 -0.04 1.80 1.89 2gsqA1 ARG 13 HG2 0.26 0.02 -0.02 -0.04 1.67 1.89 2gsqA1 ARG 13 HG3 0.21 0.02 0.08 -0.04 1.67 1.94 2gsqA1 ARG 13 HD2 0.10 0.06 0.10 -0.04 3.22 3.44 2gsqA1 ARG 13 HD3 0.08 -0.09 0.09 -0.04 3.22 3.26 2gsqA1 ALA 14 H -0.22 0.48 -0.27 -0.55 8.40 7.85 2gsqA1 ALA 14 HA -0.28 0.09 0.61 -0.75 4.34 4.01 2gsqA1 ALA 14 HB3 -0.41 0.05 0.01 -0.04 1.41 1.02 2gsqA1 GLU 15 H -0.04 0.37 -0.23 -0.55 8.60 8.15 2gsqA1 GLU 15 HA 0.11 0.09 0.28 -0.75 4.29 4.01 2gsqA1 GLU 15 HB2 0.08 -0.06 0.01 -0.04 2.09 2.07 2gsqA1 GLU 15 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 2gsqA1 GLU 15 HG2 0.17 0.02 -0.01 -0.04 2.34 2.48 2gsqA1 GLU 15 HG3 0.23 -0.00 -0.07 -0.04 2.34 2.46 2gsqA1 LEU 16 H -0.10 0.16 -0.27 -0.55 8.37 7.61 2gsqA1 LEU 16 HA -0.08 0.07 0.29 -0.75 4.35 3.88 2gsqA1 LEU 16 HB2 -0.08 0.01 -0.02 -0.04 1.64 1.51 2gsqA1 LEU 16 HB3 -0.18 0.04 -0.03 -0.04 1.64 1.43 2gsqA1 LEU 16 HG -0.16 -0.01 -0.24 -0.04 1.64 1.19 2gsqA1 LEU 16 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2gsqA1 LEU 16 HD23 -0.70 0.01 -0.07 -0.04 0.89 0.08 2gsqA1 CYS 17 H -0.12 0.23 -0.26 -0.55 8.50 7.81 2gsqA1 CYS 17 HA -0.14 0.00 0.32 -0.75 4.58 4.01 2gsqA1 CYS 17 HB2 -0.16 0.11 -0.03 -0.04 2.97 2.84 2gsqA1 CYS 17 HB3 -0.17 0.00 -0.09 -0.04 2.97 2.67 2gsqA1 ARG 18 H -0.11 0.41 -0.18 -0.55 8.46 8.03 2gsqA1 ARG 18 HA -0.54 0.03 0.43 -0.75 4.34 3.50 2gsqA1 ARG 18 HB2 0.09 0.20 0.14 -0.04 1.90 2.29 2gsqA1 ARG 18 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 2gsqA1 ARG 18 HG2 0.15 -0.01 -0.02 -0.04 1.67 1.75 2gsqA1 ARG 18 HG3 0.02 0.04 -0.05 -0.04 1.67 1.63 2gsqA1 ARG 18 HD2 0.28 -0.03 -0.06 -0.04 3.22 3.37 2gsqA1 ARG 18 HD3 0.41 0.03 -0.05 -0.04 3.22 3.57 2gsqA1 PHE 19 H 0.14 0.47 -0.26 -0.55 8.34 8.14 2gsqA1 PHE 19 HA -0.38 0.05 0.23 -0.75 4.62 3.77 2gsqA1 PHE 19 HB2 -0.06 0.11 0.06 -0.04 3.15 3.22 2gsqA1 PHE 19 HB3 -0.06 -0.06 -0.33 -0.04 3.06 2.58 2gsqA1 PHE 19 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2gsqA1 PHE 19 HE2 0.06 0.02 -0.07 -0.04 7.38 7.36 2gsqA1 PHE 19 HZ -0.22 0.05 -0.08 -0.04 7.32 7.03 2gsqA1 VAL 20 H -0.01 0.42 -0.14 -0.55 8.24 7.96 2gsqA1 VAL 20 HA 0.05 0.03 0.50 -0.75 4.13 3.95 2gsqA1 VAL 20 HB -0.07 0.11 0.02 -0.04 2.12 2.13 2gsqA1 VAL 20 HG13 0.04 -0.00 -0.26 -0.04 0.97 0.70 2gsqA1 VAL 20 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.90 2gsqA1 LEU 21 H -0.16 0.44 -0.24 -0.55 8.37 7.87 2gsqA1 LEU 21 HA -0.05 0.04 0.42 -0.75 4.35 4.00 2gsqA1 LEU 21 HB2 -0.55 0.21 0.20 -0.04 1.64 1.45 2gsqA1 LEU 21 HB3 -0.41 0.05 -0.04 -0.04 1.64 1.19 2gsqA1 LEU 21 HG -0.33 0.03 -0.06 -0.04 1.64 1.24 2gsqA1 LEU 21 HD13 -0.67 -0.02 -0.17 -0.04 0.93 0.02 2gsqA1 LEU 21 HD23 -0.39 -0.00 -0.09 -0.04 0.89 0.36 2gsqA1 ALA 22 H -0.20 0.63 0.05 -0.55 8.40 8.33 2gsqA1 ALA 22 HA -0.02 0.10 0.29 -0.75 4.34 3.96 2gsqA1 ALA 22 HB3 -0.40 0.02 0.06 -0.04 1.41 1.05 2gsqA1 ALA 23 H -0.11 0.66 -0.21 -0.55 8.40 8.18 2gsqA1 ALA 23 HA -0.07 -0.09 0.25 -0.75 4.34 3.68 2gsqA1 ALA 23 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2gsqA1 HIS 24 H -0.08 0.37 -0.72 -0.55 8.41 7.43 2gsqA1 HIS 24 HA -0.21 0.08 0.72 -0.75 4.63 4.46 2gsqA1 HIS 24 HB2 -0.47 -0.01 0.01 -0.04 3.26 2.75 2gsqA1 HIS 24 HB3 -0.89 0.04 0.02 -0.04 3.20 2.33 2gsqA1 HIS 24 HD2 -0.18 0.04 0.08 -0.04 6.97 6.86 2gsqA1 HIS 24 HE1 -0.19 -0.04 -0.01 -0.04 7.75 7.47 2gsqA1 GLY 25 H -0.12 0.64 -0.20 -0.55 8.43 8.21 2gsqA1 GLY 25 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 2gsqA1 GLY 25 HA3 -0.16 -0.06 0.39 -0.51 4.01 3.68 2gsqA1 GLU 26 H -0.06 0.47 -0.02 -0.55 8.60 8.44 2gsqA1 GLU 26 HA 0.00 0.13 0.90 -0.75 4.29 4.57 2gsqA1 GLU 26 HB2 -0.07 -0.07 0.01 -0.04 2.09 1.92 2gsqA1 GLU 26 HB3 0.06 0.05 -0.00 -0.04 1.99 2.05 2gsqA1 GLU 26 HG2 -0.25 0.06 -0.35 -0.04 2.34 1.76 2gsqA1 GLU 26 HG3 -0.39 -0.09 -0.06 -0.04 2.34 1.76 2gsqA1 GLU 27 H 0.11 0.15 0.16 -0.55 8.60 8.47 2gsqA1 GLU 27 HA 0.00 0.08 0.56 -0.75 4.29 4.18 2gsqA1 GLU 27 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2gsqA1 GLU 27 HB3 0.09 -0.00 0.14 -0.04 1.99 2.17 2gsqA1 GLU 27 HG2 0.04 -0.04 -0.19 -0.04 2.34 2.10 2gsqA1 GLU 27 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2gsqA1 PHE 28 H -0.24 0.29 0.20 -0.55 8.34 8.04 2gsqA1 PHE 28 HA 0.14 0.11 0.66 -0.75 4.62 4.78 2gsqA1 PHE 28 HB2 0.13 -0.00 -0.05 -0.04 3.15 3.19 2gsqA1 PHE 28 HB3 0.09 0.13 -0.38 -0.04 3.06 2.85 2gsqA1 PHE 28 HD2 -0.00 0.14 -0.47 -0.04 7.28 6.91 2gsqA1 PHE 28 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 2gsqA1 PHE 28 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2gsqA1 THR 29 H 0.23 0.66 0.39 -0.55 8.28 9.01 2gsqA1 THR 29 HA -0.02 0.15 0.76 -0.75 4.39 4.53 2gsqA1 THR 29 HB 0.05 -0.08 0.10 -0.04 4.32 4.34 2gsqA1 THR 29 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.96 2gsqA1 ASP 30 H 0.01 0.25 0.10 -0.55 8.40 8.21 2gsqA1 ASP 30 HA 0.16 0.15 0.74 -0.75 4.63 4.93 2gsqA1 ASP 30 HB2 0.07 0.04 0.11 -0.04 2.71 2.88 2gsqA1 ASP 30 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 2gsqA1 ARG 31 H -0.10 0.58 0.16 -0.55 8.46 8.56 2gsqA1 ARG 31 HA -0.04 0.10 0.78 -0.75 4.34 4.43 2gsqA1 ARG 31 HB2 -0.56 -0.02 0.08 -0.04 1.90 1.37 2gsqA1 ARG 31 HB3 -0.08 0.05 -0.04 -0.04 1.80 1.69 2gsqA1 ARG 31 HG2 -0.15 -0.06 -0.13 -0.04 1.67 1.29 2gsqA1 ARG 31 HG3 -0.33 -0.02 -0.08 -0.04 1.67 1.20 2gsqA1 ARG 31 HD2 0.03 0.00 -0.04 -0.04 3.22 3.18 2gsqA1 ARG 31 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 2gsqA1 VAL 32 H 0.02 0.18 0.06 -0.55 8.24 7.94 2gsqA1 VAL 32 HA 0.03 0.26 0.58 -0.75 4.13 4.24 2gsqA1 VAL 32 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 2gsqA1 VAL 32 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 2gsqA1 VAL 32 HG23 0.06 0.02 -0.15 -0.04 0.95 0.83 2gsqA1 VAL 33 H -0.04 0.75 0.37 -0.55 8.24 8.76 2gsqA1 VAL 33 HA 0.06 0.10 0.76 -0.75 4.13 4.29 2gsqA1 VAL 33 HB -0.32 -0.04 -0.09 -0.04 2.12 1.63 2gsqA1 VAL 33 HG13 0.14 0.00 -0.20 -0.04 0.97 0.87 2gsqA1 VAL 33 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 2gsqA1 GLU 34 H 0.09 0.16 0.12 -0.55 8.60 8.43 2gsqA1 GLU 34 HA 0.11 0.18 0.66 -0.75 4.29 4.48 2gsqA1 GLU 34 HB2 0.09 -0.09 0.06 -0.04 2.09 2.11 2gsqA1 GLU 34 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 2gsqA1 GLU 34 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 2gsqA1 GLU 34 HG3 0.05 0.05 0.02 -0.04 2.34 2.43 2gsqA1 MET 35 H 0.12 0.23 0.19 -0.55 8.47 8.46 2gsqA1 MET 35 HA 0.31 0.10 0.37 -0.75 4.52 4.54 2gsqA1 MET 35 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 2gsqA1 MET 35 HB3 0.05 0.02 0.03 -0.04 2.03 2.09 2gsqA1 MET 35 HG2 -0.01 0.05 0.01 -0.04 2.63 2.63 2gsqA1 MET 35 HG3 0.11 0.02 0.02 -0.04 2.56 2.66 2gsqA1 MET 35 HE3 0.09 0.01 0.03 -0.04 2.10 2.19 2gsqA1 ALA 36 H 0.11 0.03 -0.27 -0.55 8.40 7.72 2gsqA1 ALA 36 HA 0.09 0.16 0.58 -0.75 4.34 4.42 2gsqA1 ALA 36 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2gsqA1 ASP 37 H 0.15 0.14 -0.28 -0.55 8.40 7.86 2gsqA1 ASP 37 HA 0.10 0.14 0.62 -0.75 4.63 4.74 2gsqA1 ASP 37 HB2 0.15 0.06 0.07 -0.04 2.71 2.94 2gsqA1 ASP 37 HB3 0.11 0.02 0.01 -0.04 2.70 2.80 2gsqA1 TRP 38 H 0.38 0.20 -0.19 -0.55 7.97 7.80 2gsqA1 TRP 38 HA 0.05 -0.01 0.29 -0.75 4.62 4.20 2gsqA1 TRP 38 HB2 0.26 -0.01 0.05 -0.04 3.23 3.48 2gsqA1 TRP 38 HB3 0.15 0.15 0.08 -0.04 3.23 3.57 2gsqA1 TRP 38 HD1 0.17 0.04 -0.03 -0.04 7.22 7.36 2gsqA1 TRP 38 HE1 0.16 0.07 -0.01 -0.04 10.20 10.38 2gsqA1 TRP 38 HE3 -0.04 -0.02 -0.09 -0.04 7.59 7.40 2gsqA1 TRP 38 HZ2 0.07 0.25 -0.26 -0.04 7.44 7.46 2gsqA1 TRP 38 HZ3 -0.05 0.02 -0.22 -0.04 7.13 6.84 2gsqA1 TRP 38 HH2 -0.01 0.06 -0.30 -0.04 7.19 6.90 2gsqA1 PRO 39 HA -0.22 0.02 0.34 -0.51 4.44 4.07 2gsqA1 PRO 39 HB2 -0.00 0.07 -0.09 -0.04 2.28 2.21 2gsqA1 PRO 39 HB3 -0.03 0.01 0.05 -0.04 2.02 2.00 2gsqA1 PRO 39 HG2 0.06 0.11 0.01 -0.04 2.03 2.16 2gsqA1 PRO 39 HG3 0.05 0.01 0.03 -0.04 2.03 2.08 2gsqA1 PRO 39 HD2 0.14 0.17 -0.62 -0.04 3.68 3.33 2gsqA1 PRO 39 HD3 0.27 0.16 -0.01 -0.04 3.65 4.03 2gsqA1 ASN 40 H -0.01 0.57 -0.24 -0.55 8.53 8.31 2gsqA1 ASN 40 HA -0.06 0.13 0.77 -0.75 4.76 4.84 2gsqA1 ASN 40 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 2gsqA1 ASN 40 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 2gsqA1 ASN 40 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2gsqA1 ASN 40 HD22 0.03 0.00 0.03 -0.04 7.74 7.75 2gsqA1 LEU 41 H -0.12 0.41 -0.05 -0.55 8.37 8.06 2gsqA1 LEU 41 HA -0.06 0.22 0.92 -0.75 4.35 4.67 2gsqA1 LEU 41 HB2 0.03 0.06 -0.19 -0.04 1.64 1.50 2gsqA1 LEU 41 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 2gsqA1 LEU 41 HG 0.25 -0.00 -0.20 -0.04 1.64 1.64 2gsqA1 LEU 41 HD13 0.22 -0.01 -0.11 -0.04 0.93 0.99 2gsqA1 LEU 41 HD23 0.07 -0.03 -0.22 -0.04 0.89 0.67 2gsqA1 LYS 42 H -0.67 0.52 0.08 -0.55 8.42 7.79 2gsqA1 LYS 42 HA -1.57 0.03 0.33 -0.75 4.32 2.35 2gsqA1 LYS 42 HB2 -1.16 0.04 -0.01 -0.04 1.87 0.71 2gsqA1 LYS 42 HB3 -0.50 -0.01 0.05 -0.04 1.79 1.30 2gsqA1 LYS 42 HG2 -0.40 0.05 -0.05 -0.04 1.46 1.02 2gsqA1 LYS 42 HG3 -1.42 -0.04 -0.03 -0.04 1.46 -0.07 2gsqA1 LYS 42 HD2 -0.14 -0.05 -0.02 -0.04 1.69 1.44 2gsqA1 LYS 42 HD3 -0.25 -0.02 -0.02 -0.04 1.68 1.35 2gsqA1 LYS 42 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2gsqA1 LYS 42 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2gsqA1 ALA 43 H -0.25 0.17 -0.18 -0.55 8.40 7.59 2gsqA1 ALA 43 HA -0.12 0.09 0.21 -0.75 4.34 3.77 2gsqA1 ALA 43 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2gsqA1 THR 44 H -0.13 0.34 -0.63 -0.55 8.28 7.31 2gsqA1 THR 44 HA -0.02 0.18 0.87 -0.75 4.39 4.66 2gsqA1 THR 44 HB -0.01 -0.05 0.05 -0.04 4.32 4.26 2gsqA1 THR 44 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 2gsqA1 MET 45 H -0.08 0.34 -0.01 -0.55 8.47 8.18 2gsqA1 MET 45 HA 0.06 -0.03 0.49 -0.75 4.52 4.28 2gsqA1 MET 45 HB2 0.15 0.00 -0.02 -0.04 2.15 2.24 2gsqA1 MET 45 HB3 0.09 0.10 0.10 -0.04 2.03 2.28 2gsqA1 MET 45 HG2 0.57 -0.08 -0.20 -0.04 2.63 2.88 2gsqA1 MET 45 HG3 0.22 0.25 -0.22 -0.04 2.56 2.76 2gsqA1 MET 45 HE3 0.00 0.02 0.07 -0.04 2.10 2.16 2gsqA1 TYR 46 H 0.17 0.09 0.15 -0.55 8.29 8.15 2gsqA1 TYR 46 HA 0.01 0.04 0.35 -0.75 4.56 4.20 2gsqA1 TYR 46 HB2 0.00 0.05 0.14 -0.04 3.06 3.21 2gsqA1 TYR 46 HB3 0.01 -0.03 0.13 -0.04 2.98 3.06 2gsqA1 TYR 46 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 2gsqA1 TYR 46 HE2 0.00 -0.09 -0.12 -0.04 6.85 6.60 2gsqA1 SER 47 H -0.25 0.15 0.16 -0.55 8.46 7.98 2gsqA1 SER 47 HA -0.26 -0.01 0.29 -0.75 4.49 3.77 2gsqA1 SER 47 HB2 -0.24 -0.05 0.02 -0.04 3.95 3.64 2gsqA1 SER 47 HB3 -0.63 -0.10 -0.50 -0.04 3.93 2.65 2gsqA1 ASN 48 H 0.02 0.70 -0.53 -0.55 8.53 8.17 2gsqA1 ASN 48 HA 0.06 0.25 0.29 -0.75 4.76 4.60 2gsqA1 ASN 48 HB2 0.04 0.07 0.04 -0.04 2.88 2.99 2gsqA1 ASN 48 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 2gsqA1 ASN 48 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.86 2gsqA1 ASN 48 HD22 -0.05 0.39 0.05 -0.04 7.74 8.09 2gsqA1 ALA 49 H 0.22 0.41 -0.28 -0.55 8.40 8.19 2gsqA1 ALA 49 HA 0.49 0.02 0.43 -0.75 4.34 4.54 2gsqA1 ALA 49 HB3 0.19 0.02 -0.09 -0.04 1.41 1.49 2gsqA1 MET 50 H 0.09 0.25 0.18 -0.55 8.47 8.44 2gsqA1 MET 50 HA 0.09 0.16 0.63 -0.75 4.52 4.65 2gsqA1 MET 50 HB2 -0.09 -0.08 -0.04 -0.04 2.15 1.90 2gsqA1 MET 50 HB3 0.07 0.21 0.05 -0.04 2.03 2.32 2gsqA1 MET 50 HG2 -0.03 0.16 -0.46 -0.04 2.63 2.26 2gsqA1 MET 50 HG3 -0.67 -0.09 -0.35 -0.04 2.56 1.41 2gsqA1 MET 50 HE3 0.09 0.03 -0.22 -0.04 2.10 1.96 2gsqA1 PRO 51 HA 0.12 0.29 0.57 -0.51 4.44 4.91 2gsqA1 PRO 51 HB2 -0.09 0.07 -0.18 -0.04 2.28 2.03 2gsqA1 PRO 51 HB3 -0.42 0.00 0.04 -0.04 2.02 1.59 2gsqA1 PRO 51 HG2 -0.08 -0.07 0.04 -0.04 2.03 1.88 2gsqA1 PRO 51 HG3 -0.26 0.11 -0.07 -0.04 2.03 1.77 2gsqA1 PRO 51 HD2 -0.02 0.05 0.39 -0.04 3.68 4.06 2gsqA1 PRO 51 HD3 -0.39 0.01 0.18 -0.04 3.65 3.41 2gsqA1 VAL 52 H 0.13 0.45 0.35 -0.55 8.24 8.62 2gsqA1 VAL 52 HA 0.14 0.35 1.02 -0.75 4.13 4.88 2gsqA1 VAL 52 HB 0.14 -0.09 0.21 -0.04 2.12 2.34 2gsqA1 VAL 52 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.94 2gsqA1 VAL 52 HG23 0.20 -0.01 -0.00 -0.04 0.95 1.10 2gsqA1 LEU 53 H 0.08 0.55 0.33 -0.55 8.37 8.78 2gsqA1 LEU 53 HA 0.10 0.23 1.04 -0.75 4.35 4.97 2gsqA1 LEU 53 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.55 2gsqA1 LEU 53 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 2gsqA1 LEU 53 HG 0.14 0.03 -0.40 -0.04 1.64 1.37 2gsqA1 LEU 53 HD13 0.11 0.06 -0.14 -0.04 0.93 0.91 2gsqA1 LEU 53 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.74 2gsqA1 ASP 54 H 0.13 0.82 0.38 -0.55 8.40 9.18 2gsqA1 ASP 54 HA 0.02 0.41 0.93 -0.75 4.63 5.23 2gsqA1 ASP 54 HB2 0.08 -0.00 -0.08 -0.04 2.71 2.67 2gsqA1 ASP 54 HB3 0.13 -0.05 0.13 -0.04 2.70 2.87 2gsqA1 ILE 55 H -0.00 0.80 0.21 -0.55 8.25 8.70 2gsqA1 ILE 55 HA -0.12 0.37 1.02 -0.75 4.18 4.70 2gsqA1 ILE 55 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 2gsqA1 ILE 55 HG12 0.24 0.03 -0.25 -0.04 1.49 1.46 2gsqA1 ILE 55 HG13 0.10 0.02 -0.21 -0.04 1.21 1.08 2gsqA1 ILE 55 HG23 -0.15 0.01 -0.10 -0.04 0.93 0.65 2gsqA1 ILE 55 HD13 0.27 0.00 -0.10 -0.04 0.88 1.01 2gsqA1 ASP 56 H -0.12 0.50 0.21 -0.55 8.40 8.44 2gsqA1 ASP 56 HA -0.05 0.01 0.36 -0.75 4.63 4.19 2gsqA1 ASP 56 HB2 -0.05 0.09 -0.16 -0.04 2.71 2.55 2gsqA1 ASP 56 HB3 -0.04 0.03 0.27 -0.04 2.70 2.92 2gsqA1 GLY 57 H -0.02 0.05 -0.48 -0.55 8.43 7.44 2gsqA1 GLY 57 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 2gsqA1 GLY 57 HA3 -0.03 0.22 0.83 -0.51 4.01 4.52 2gsqA1 THR 58 H -0.04 0.61 -0.21 -0.55 8.28 8.09 2gsqA1 THR 58 HA -0.10 0.03 0.63 -0.75 4.39 4.20 2gsqA1 THR 58 HB -0.04 0.02 0.14 -0.04 4.32 4.39 2gsqA1 THR 58 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.09 2gsqA1 LYS 59 H -0.22 0.15 0.26 -0.55 8.42 8.05 2gsqA1 LYS 59 HA -0.13 0.24 0.90 -0.75 4.32 4.57 2gsqA1 LYS 59 HB2 -0.74 -0.03 0.17 -0.04 1.87 1.23 2gsqA1 LYS 59 HB3 -0.58 -0.02 0.06 -0.04 1.79 1.20 2gsqA1 LYS 59 HG2 -0.14 0.09 -0.11 -0.04 1.46 1.26 2gsqA1 LYS 59 HG3 -0.18 0.00 0.05 -0.04 1.46 1.29 2gsqA1 LYS 59 HD2 -0.05 -0.05 0.00 -0.04 1.69 1.55 2gsqA1 LYS 59 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.54 2gsqA1 LYS 59 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 2gsqA1 LYS 59 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2gsqA1 MET 60 H -0.02 0.49 0.33 -0.55 8.47 8.72 2gsqA1 MET 60 HA 0.05 0.10 0.87 -0.75 4.52 4.79 2gsqA1 MET 60 HB2 0.03 -0.09 0.11 -0.04 2.15 2.16 2gsqA1 MET 60 HB3 0.01 0.01 0.04 -0.04 2.03 2.05 2gsqA1 MET 60 HG2 -0.07 0.14 -0.41 -0.04 2.63 2.24 2gsqA1 MET 60 HG3 -0.02 0.11 -0.46 -0.04 2.56 2.15 2gsqA1 MET 60 HE3 -0.19 0.00 -0.08 -0.04 2.10 1.79 2gsqA1 SER 61 H 0.25 0.16 0.15 -0.55 8.46 8.48 2gsqA1 SER 61 HA 0.13 0.34 0.92 -0.75 4.49 5.12 2gsqA1 SER 61 HB2 0.04 -0.05 0.07 -0.04 3.95 3.96 2gsqA1 SER 61 HB3 0.07 0.07 -0.05 -0.04 3.93 3.98 2gsqA1 GLN 62 H 0.04 0.23 0.07 -0.55 8.47 8.27 2gsqA1 GLN 62 HA 0.01 -0.01 0.42 -0.75 4.36 4.04 2gsqA1 GLN 62 HB2 0.02 0.31 0.22 -0.04 2.15 2.65 2gsqA1 GLN 62 HB3 0.00 -0.15 0.11 -0.04 2.02 1.94 2gsqA1 GLN 62 HG2 0.02 -0.01 -0.20 -0.04 2.40 2.16 2gsqA1 GLN 62 HG3 0.01 0.05 -0.06 -0.04 2.39 2.35 2gsqA1 GLN 62 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2gsqA1 GLN 62 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 2gsqA1 SER 63 H -0.01 0.20 0.15 -0.55 8.46 8.25 2gsqA1 SER 63 HA -0.07 0.09 0.33 -0.75 4.49 4.08 2gsqA1 SER 63 HB2 -0.11 0.10 0.11 -0.04 3.95 4.01 2gsqA1 SER 63 HB3 -0.10 0.08 0.22 -0.04 3.93 4.09 2gsqA1 MET 64 H -0.04 0.09 -0.13 -0.55 8.47 7.84 2gsqA1 MET 64 HA -0.12 0.08 0.52 -0.75 4.52 4.25 2gsqA1 MET 64 HB2 -0.04 0.03 -0.04 -0.04 2.15 2.05 2gsqA1 MET 64 HB3 -0.08 0.03 -0.00 -0.04 2.03 1.94 2gsqA1 MET 64 HG2 -0.05 -0.09 0.04 -0.04 2.63 2.49 2gsqA1 MET 64 HG3 -0.03 0.08 0.00 -0.04 2.56 2.57 2gsqA1 MET 64 HE3 -0.12 0.00 -0.08 -0.04 2.10 1.87 2gsqA1 CYS 65 H -0.03 0.12 -0.17 -0.55 8.50 7.88 2gsqA1 CYS 65 HA -0.02 0.05 0.52 -0.75 4.58 4.38 2gsqA1 CYS 65 HB2 -0.01 0.23 0.18 -0.04 2.97 3.34 2gsqA1 CYS 65 HB3 -0.01 0.02 0.03 -0.04 2.97 2.97 2gsqA1 ILE 66 H -0.02 0.64 -0.09 -0.55 8.25 8.22 2gsqA1 ILE 66 HA 0.02 0.04 0.50 -0.75 4.18 3.98 2gsqA1 ILE 66 HB -0.05 0.07 -0.02 -0.04 1.89 1.85 2gsqA1 ILE 66 HG12 0.02 -0.04 -0.15 -0.04 1.49 1.27 2gsqA1 ILE 66 HG13 -0.00 0.25 -0.21 -0.04 1.21 1.21 2gsqA1 ILE 66 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2gsqA1 ILE 66 HD13 0.01 -0.05 -0.43 -0.04 0.88 0.38 2gsqA1 ALA 67 H -0.09 0.42 -0.24 -0.55 8.40 7.94 2gsqA1 ALA 67 HA -0.14 0.03 0.23 -0.75 4.34 3.71 2gsqA1 ALA 67 HB3 -0.15 0.03 0.02 -0.04 1.41 1.26 2gsqA1 ARG 68 H -0.08 0.40 -0.33 -0.55 8.46 7.90 2gsqA1 ARG 68 HA -0.09 -0.04 0.36 -0.75 4.34 3.82 2gsqA1 ARG 68 HB2 -0.04 0.14 0.25 -0.04 1.90 2.21 2gsqA1 ARG 68 HB3 -0.03 -0.01 -0.05 -0.04 1.80 1.67 2gsqA1 ARG 68 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.53 2gsqA1 ARG 68 HG3 -0.08 0.07 0.05 -0.04 1.67 1.67 2gsqA1 ARG 68 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 2gsqA1 ARG 68 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2gsqA1 HIS 69 H 0.01 0.57 -0.19 -0.55 8.41 8.26 2gsqA1 HIS 69 HA -0.11 0.02 0.52 -0.75 4.63 4.31 2gsqA1 HIS 69 HB2 -0.07 -0.01 0.08 -0.04 3.26 3.22 2gsqA1 HIS 69 HB3 -0.10 0.12 0.18 -0.04 3.20 3.35 2gsqA1 HIS 69 HD2 -0.07 -0.00 -0.09 -0.04 6.97 6.76 2gsqA1 HIS 69 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.61 2gsqA1 LEU 70 H -0.26 0.62 -0.09 -0.55 8.37 8.09 2gsqA1 LEU 70 HA -0.96 0.04 0.38 -0.75 4.35 3.06 2gsqA1 LEU 70 HB2 -0.31 0.05 0.08 -0.04 1.64 1.41 2gsqA1 LEU 70 HB3 -0.58 0.01 -0.15 -0.04 1.64 0.87 2gsqA1 LEU 70 HG -0.47 0.03 -0.10 -0.04 1.64 1.06 2gsqA1 LEU 70 HD13 -0.30 -0.00 -0.08 -0.04 0.93 0.50 2gsqA1 LEU 70 HD23 -0.18 0.02 -0.20 -0.04 0.89 0.49 2gsqA1 ALA 71 H -0.24 0.73 -0.17 -0.55 8.40 8.18 2gsqA1 ALA 71 HA -0.11 0.03 0.33 -0.75 4.34 3.84 2gsqA1 ALA 71 HB3 -0.10 0.01 -0.03 -0.04 1.41 1.25 2gsqA1 ARG 72 H -0.20 0.52 -0.34 -0.55 8.46 7.89 2gsqA1 ARG 72 HA -0.09 -0.07 0.46 -0.75 4.34 3.89 2gsqA1 ARG 72 HB2 -0.06 -0.08 0.09 -0.04 1.90 1.81 2gsqA1 ARG 72 HB3 -0.10 0.21 0.21 -0.04 1.80 2.08 2gsqA1 ARG 72 HG2 -0.06 0.06 -0.14 -0.04 1.67 1.49 2gsqA1 ARG 72 HG3 -0.04 -0.04 -0.04 -0.04 1.67 1.51 2gsqA1 ARG 72 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2gsqA1 ARG 72 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2gsqA1 GLU 73 H -0.46 0.38 -0.16 -0.55 8.60 7.81 2gsqA1 GLU 73 HA -0.16 0.04 0.62 -0.75 4.29 4.05 2gsqA1 GLU 73 HB2 -0.86 0.04 0.16 -0.04 2.09 1.39 2gsqA1 GLU 73 HB3 -0.26 -0.02 0.04 -0.04 1.99 1.71 2gsqA1 GLU 73 HG2 -0.63 0.13 0.01 -0.04 2.34 1.81 2gsqA1 GLU 73 HG3 -0.61 -0.06 -0.05 -0.04 2.34 1.57 2gsqA1 PHE 74 H -0.35 0.53 -0.20 -0.55 8.34 7.76 2gsqA1 PHE 74 HA -0.41 0.16 0.51 -0.75 4.62 4.13 2gsqA1 PHE 74 HB2 -0.28 -0.07 -0.01 -0.04 3.15 2.76 2gsqA1 PHE 74 HB3 -0.62 -0.00 0.11 -0.04 3.06 2.50 2gsqA1 PHE 74 HD2 -0.39 0.01 -0.26 -0.04 7.28 6.60 2gsqA1 PHE 74 HE2 -0.17 -0.04 -0.15 -0.04 7.38 6.97 2gsqA1 PHE 74 HZ -0.40 -0.03 -0.07 -0.04 7.32 6.77 2gsqA1 GLY 75 H -0.04 0.22 -0.48 -0.55 8.43 7.59 2gsqA1 GLY 75 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 2gsqA1 GLY 75 HA3 0.01 0.06 0.42 -0.51 4.01 4.00 2gsqA1 LEU 76 H -0.03 0.86 0.09 -0.55 8.37 8.74 2gsqA1 LEU 76 HA -0.02 0.32 0.94 -0.75 4.35 4.84 2gsqA1 LEU 76 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 2gsqA1 LEU 76 HB3 -0.01 -0.23 0.09 -0.04 1.64 1.44 2gsqA1 LEU 76 HG 0.05 0.22 -0.45 -0.04 1.64 1.42 2gsqA1 LEU 76 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2gsqA1 LEU 76 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 2gsqA1 ASP 77 H -0.03 0.23 -0.14 -0.55 8.40 7.91 2gsqA1 ASP 77 HA -0.04 0.03 0.70 -0.75 4.63 4.56 2gsqA1 ASP 77 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 2gsqA1 ASP 77 HB3 -0.06 -0.06 -0.22 -0.04 2.70 2.33 2gsqA1 GLY 78 H -0.02 0.13 -0.26 -0.55 8.43 7.72 2gsqA1 GLY 78 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 2gsqA1 GLY 78 HA3 -0.01 0.08 0.47 -0.51 4.01 4.05 2gsqA1 LYS 79 H 0.01 -0.01 0.10 -0.55 8.42 7.96 2gsqA1 LYS 79 HA 0.00 0.24 0.58 -0.75 4.32 4.39 2gsqA1 LYS 79 HB2 0.01 -0.09 0.16 -0.04 1.87 1.90 2gsqA1 LYS 79 HB3 0.01 0.02 -0.10 -0.04 1.79 1.68 2gsqA1 LYS 79 HG2 0.00 0.08 0.02 -0.04 1.46 1.52 2gsqA1 LYS 79 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2gsqA1 LYS 79 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2gsqA1 LYS 79 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2gsqA1 LYS 79 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2gsqA1 LYS 79 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 2gsqA1 THR 80 H 0.02 -0.07 0.14 -0.55 8.28 7.81 2gsqA1 THR 80 HA 0.01 0.26 0.67 -0.75 4.39 4.58 2gsqA1 THR 80 HB 0.02 -0.02 0.19 -0.04 4.32 4.46 2gsqA1 THR 80 HG23 0.02 0.05 0.02 -0.04 1.22 1.26 2gsqA1 SER 81 H 0.02 0.21 0.17 -0.55 8.46 8.32 2gsqA1 SER 81 HA 0.03 0.21 0.46 -0.75 4.49 4.43 2gsqA1 SER 81 HB2 0.02 -0.05 0.13 -0.04 3.95 4.02 2gsqA1 SER 81 HB3 0.03 0.06 -0.07 -0.04 3.93 3.91 2gsqA1 LEU 82 H 0.04 0.10 -0.04 -0.55 8.37 7.92 2gsqA1 LEU 82 HA 0.12 0.16 0.46 -0.75 4.35 4.34 2gsqA1 LEU 82 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 2gsqA1 LEU 82 HB3 0.06 0.03 -0.13 -0.04 1.64 1.56 2gsqA1 LEU 82 HG 0.04 0.04 0.03 -0.04 1.64 1.70 2gsqA1 LEU 82 HD13 0.03 0.02 -0.00 -0.04 0.93 0.93 2gsqA1 LEU 82 HD23 0.12 0.01 -0.03 -0.04 0.89 0.94 2gsqA1 GLU 83 H 0.04 0.02 -0.33 -0.55 8.60 7.79 2gsqA1 GLU 83 HA 0.03 0.12 0.48 -0.75 4.29 4.17 2gsqA1 GLU 83 HB2 0.02 -0.02 0.10 -0.04 2.09 2.16 2gsqA1 GLU 83 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2gsqA1 GLU 83 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 2gsqA1 GLU 83 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 2gsqA1 LYS 84 H 0.03 0.43 -0.30 -0.55 8.42 8.02 2gsqA1 LYS 84 HA -0.01 0.39 0.47 -0.75 4.32 4.42 2gsqA1 LYS 84 HB2 0.03 0.12 0.07 -0.04 1.87 2.06 2gsqA1 LYS 84 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 2gsqA1 LYS 84 HG2 -0.00 0.11 -0.29 -0.04 1.46 1.24 2gsqA1 LYS 84 HG3 0.01 0.34 -0.22 -0.04 1.46 1.56 2gsqA1 LYS 84 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.51 2gsqA1 LYS 84 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 2gsqA1 LYS 84 HE2 0.01 -0.06 -0.18 -0.04 2.99 2.71 2gsqA1 LYS 84 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2gsqA1 TYR 85 H 0.12 0.26 -0.36 -0.55 8.29 7.75 2gsqA1 TYR 85 HA -0.01 0.05 0.52 -0.75 4.56 4.37 2gsqA1 TYR 85 HB2 0.00 0.00 0.07 -0.04 3.06 3.09 2gsqA1 TYR 85 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 2gsqA1 TYR 85 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 2gsqA1 TYR 85 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2gsqA1 ARG 86 H 0.02 0.59 -0.15 -0.55 8.46 8.36 2gsqA1 ARG 86 HA -0.36 0.01 0.59 -0.75 4.34 3.83 2gsqA1 ARG 86 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 2gsqA1 ARG 86 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.77 2gsqA1 ARG 86 HG2 0.18 0.20 0.13 -0.04 1.67 2.14 2gsqA1 ARG 86 HG3 0.07 -0.12 -0.00 -0.04 1.67 1.58 2gsqA1 ARG 86 HD2 0.11 -0.03 -0.02 -0.04 3.22 3.24 2gsqA1 ARG 86 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 2gsqA1 VAL 87 H -0.09 0.66 -0.12 -0.55 8.24 8.14 2gsqA1 VAL 87 HA -0.10 -0.08 0.33 -0.75 4.13 3.52 2gsqA1 VAL 87 HB -0.06 0.23 0.15 -0.04 2.12 2.40 2gsqA1 VAL 87 HG13 -0.06 -0.06 -0.08 -0.04 0.97 0.74 2gsqA1 VAL 87 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.75 2gsqA1 ASP 88 H -0.14 0.50 -0.14 -0.55 8.40 8.07 2gsqA1 ASP 88 HA -0.10 -0.05 0.45 -0.75 4.63 4.18 2gsqA1 ASP 88 HB2 -0.08 0.14 0.20 -0.04 2.71 2.93 2gsqA1 ASP 88 HB3 -0.17 0.13 0.20 -0.04 2.70 2.82 2gsqA1 GLU 89 H -0.44 0.66 -0.14 -0.55 8.60 8.13 2gsqA1 GLU 89 HA -0.14 -0.01 0.25 -0.75 4.29 3.63 2gsqA1 GLU 89 HB2 -0.73 0.05 0.08 -0.04 2.09 1.45 2gsqA1 GLU 89 HB3 -0.33 0.10 0.08 -0.04 1.99 1.80 2gsqA1 GLU 89 HG2 0.03 -0.02 -0.26 -0.04 2.34 2.05 2gsqA1 GLU 89 HG3 0.06 -0.03 -0.02 -0.04 2.34 2.30 2gsqA1 ILE 90 H -0.22 0.52 -0.16 -0.55 8.25 7.84 2gsqA1 ILE 90 HA -0.21 0.06 0.62 -0.75 4.18 3.90 2gsqA1 ILE 90 HB -0.32 0.09 0.16 -0.04 1.89 1.77 2gsqA1 ILE 90 HG12 -0.78 -0.00 0.01 -0.04 1.49 0.68 2gsqA1 ILE 90 HG13 -0.31 -0.01 0.00 -0.04 1.21 0.85 2gsqA1 ILE 90 HG23 -0.87 -0.03 -0.11 -0.04 0.93 -0.12 2gsqA1 ILE 90 HD13 -0.23 0.03 -0.08 -0.04 0.88 0.55 2gsqA1 THR 91 H -0.13 0.74 0.03 -0.55 8.28 8.37 2gsqA1 THR 91 HA 0.04 -0.04 0.32 -0.75 4.39 3.96 2gsqA1 THR 91 HB -0.08 0.10 0.07 -0.04 4.32 4.37 2gsqA1 THR 91 HG23 -0.16 -0.02 -0.10 -0.04 1.22 0.89 2gsqA1 GLU 92 H -0.06 0.91 -0.07 -0.55 8.60 8.83 2gsqA1 GLU 92 HA 0.01 -0.01 0.55 -0.75 4.29 4.08 2gsqA1 GLU 92 HB2 -0.02 0.14 0.07 -0.04 2.09 2.23 2gsqA1 GLU 92 HB3 0.01 -0.03 -0.07 -0.04 1.99 1.86 2gsqA1 GLU 92 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.26 2gsqA1 GLU 92 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2gsqA1 THR 93 H -0.01 0.44 -0.35 -0.55 8.28 7.81 2gsqA1 THR 93 HA 0.04 0.03 0.51 -0.75 4.39 4.21 2gsqA1 THR 93 HB 0.03 0.03 0.11 -0.04 4.32 4.45 2gsqA1 THR 93 HG23 0.16 -0.02 -0.00 -0.04 1.22 1.32 2gsqA1 LEU 94 H 0.01 0.55 -0.05 -0.55 8.37 8.33 2gsqA1 LEU 94 HA 0.00 0.05 0.55 -0.75 4.35 4.19 2gsqA1 LEU 94 HB2 0.04 0.09 0.09 -0.04 1.64 1.82 2gsqA1 LEU 94 HB3 -0.15 -0.01 -0.06 -0.04 1.64 1.38 2gsqA1 LEU 94 HG -0.08 0.08 -0.02 -0.04 1.64 1.58 2gsqA1 LEU 94 HD13 -0.02 -0.04 -0.24 -0.04 0.93 0.59 2gsqA1 LEU 94 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2gsqA1 GLN 95 H 0.11 0.45 -0.25 -0.55 8.47 8.23 2gsqA1 GLN 95 HA 0.20 -0.04 0.38 -0.75 4.36 4.14 2gsqA1 GLN 95 HB2 0.20 0.10 0.16 -0.04 2.15 2.57 2gsqA1 GLN 95 HB3 0.09 0.23 0.15 -0.04 2.02 2.45 2gsqA1 GLN 95 HG2 0.06 -0.03 0.02 -0.04 2.40 2.41 2gsqA1 GLN 95 HG3 0.13 -0.01 -0.03 -0.04 2.39 2.43 2gsqA1 GLN 95 HE21 0.09 -0.02 0.01 -0.04 6.97 7.00 2gsqA1 GLN 95 HE22 0.11 0.01 0.02 -0.04 7.69 7.78 2gsqA1 ASP 96 H 0.07 0.25 -0.55 -0.55 8.40 7.62 2gsqA1 ASP 96 HA 0.05 0.02 0.45 -0.75 4.63 4.40 2gsqA1 ASP 96 HB2 0.04 0.19 0.10 -0.04 2.71 3.00 2gsqA1 ASP 96 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.60 2gsqA1 ILE 97 H 0.06 0.33 -0.18 -0.55 8.25 7.92 2gsqA1 ILE 97 HA 0.10 0.03 0.57 -0.75 4.18 4.13 2gsqA1 ILE 97 HB 0.07 0.13 0.17 -0.04 1.89 2.22 2gsqA1 ILE 97 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 2gsqA1 ILE 97 HG13 0.04 0.07 0.08 -0.04 1.21 1.36 2gsqA1 ILE 97 HG23 0.12 -0.00 -0.03 -0.04 0.93 0.98 2gsqA1 ILE 97 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2gsqA1 PHE 98 H 0.17 0.45 -0.10 -0.55 8.34 8.30 2gsqA1 PHE 98 HA -0.04 0.02 0.31 -0.75 4.62 4.15 2gsqA1 PHE 98 HB2 -0.08 0.15 0.19 -0.04 3.15 3.38 2gsqA1 PHE 98 HB3 -0.02 0.06 0.18 -0.04 3.06 3.23 2gsqA1 PHE 98 HD2 -0.03 0.11 0.02 -0.04 7.28 7.35 2gsqA1 PHE 98 HE2 -0.02 -0.05 -0.04 -0.04 7.38 7.23 2gsqA1 PHE 98 HZ -0.01 -0.14 -0.13 -0.04 7.32 7.00 2gsqA1 ASN 99 H 0.12 0.79 -0.00 -0.55 8.53 8.89 2gsqA1 ASN 99 HA -0.27 -0.07 0.48 -0.75 4.76 4.15 2gsqA1 ASN 99 HB2 0.03 0.10 0.16 -0.04 2.88 3.13 2gsqA1 ASN 99 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 2gsqA1 ASN 99 HD21 0.08 -0.10 -0.00 -0.04 7.03 6.97 2gsqA1 ASN 99 HD22 0.05 0.01 -0.05 -0.04 7.74 7.72 2gsqA1 ASP 100 H -0.03 0.54 -0.39 -0.55 8.40 7.97 2gsqA1 ASP 100 HA -0.07 0.05 0.63 -0.75 4.63 4.49 2gsqA1 ASP 100 HB2 0.19 0.09 0.16 -0.04 2.71 3.10 2gsqA1 ASP 100 HB3 0.12 -0.09 0.07 -0.04 2.70 2.76 2gsqA1 VAL 101 H -0.23 0.55 -0.01 -0.55 8.24 8.01 2gsqA1 VAL 101 HA -0.76 0.03 0.58 -0.75 4.13 3.22 2gsqA1 VAL 101 HB -0.31 0.10 0.09 -0.04 2.12 1.96 2gsqA1 VAL 101 HG13 -0.40 0.04 -0.03 -0.04 0.97 0.54 2gsqA1 VAL 101 HG23 -0.78 -0.02 -0.03 -0.04 0.95 0.08 2gsqA1 VAL 102 H -0.60 0.61 0.00 -0.55 8.24 7.71 2gsqA1 VAL 102 HA -0.57 -0.03 0.37 -0.75 4.13 3.14 2gsqA1 VAL 102 HB -0.52 0.15 0.13 -0.04 2.12 1.83 2gsqA1 VAL 102 HG13 -0.66 -0.02 -0.08 -0.04 0.97 0.17 2gsqA1 VAL 102 HG23 -0.99 0.01 0.01 -0.04 0.95 -0.05 2gsqA1 LYS 103 H -0.27 0.34 -0.48 -0.55 8.42 7.45 2gsqA1 LYS 103 HA -0.11 0.01 0.27 -0.75 4.32 3.73 2gsqA1 LYS 103 HB2 -0.11 0.19 0.06 -0.04 1.87 1.97 2gsqA1 LYS 103 HB3 -0.06 -0.08 0.00 -0.04 1.79 1.62 2gsqA1 LYS 103 HG2 -0.05 -0.07 0.02 -0.04 1.46 1.32 2gsqA1 LYS 103 HG3 -0.11 0.22 0.10 -0.04 1.46 1.63 2gsqA1 LYS 103 HD2 -0.05 0.06 0.08 -0.04 1.69 1.74 2gsqA1 LYS 103 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.56 2gsqA1 LYS 103 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2gsqA1 LYS 103 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2gsqA1 ILE 104 H -0.26 0.46 -0.28 -0.55 8.25 7.61 2gsqA1 ILE 104 HA -0.09 -0.02 0.32 -0.75 4.18 3.63 2gsqA1 ILE 104 HB -0.34 0.08 0.18 -0.04 1.89 1.77 2gsqA1 ILE 104 HG12 -0.14 -0.10 -0.09 -0.04 1.49 1.12 2gsqA1 ILE 104 HG13 -0.31 0.19 0.11 -0.04 1.21 1.16 2gsqA1 ILE 104 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 2gsqA1 ILE 104 HD13 -0.71 -0.01 0.06 -0.04 0.88 0.17 2gsqA1 LYS 105 H -0.19 0.28 -0.07 -0.55 8.42 7.89 2gsqA1 LYS 105 HA -0.02 0.09 0.55 -0.75 4.32 4.20 2gsqA1 LYS 105 HB2 -0.19 0.04 0.08 -0.04 1.87 1.76 2gsqA1 LYS 105 HB3 -0.08 -0.04 0.12 -0.04 1.79 1.76 2gsqA1 LYS 105 HG2 -0.06 -0.00 0.03 -0.04 1.46 1.39 2gsqA1 LYS 105 HG3 -0.09 -0.04 -0.10 -0.04 1.46 1.19 2gsqA1 LYS 105 HD2 -0.16 -0.03 -0.01 -0.04 1.69 1.46 2gsqA1 LYS 105 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2gsqA1 LYS 105 HE2 -0.17 0.01 -0.00 -0.04 2.99 2.79 2gsqA1 LYS 105 HE3 -0.33 0.02 0.02 -0.04 2.99 2.67 2gsqA1 PHE 106 H 0.10 0.27 -0.67 -0.55 8.34 7.49 2gsqA1 PHE 106 HA -0.09 0.16 0.95 -0.75 4.62 4.89 2gsqA1 PHE 106 HB2 -0.11 0.15 -0.00 -0.04 3.15 3.15 2gsqA1 PHE 106 HB3 -0.07 -0.08 0.07 -0.04 3.06 2.95 2gsqA1 PHE 106 HD2 -0.10 -0.01 -0.47 -0.04 7.28 6.66 2gsqA1 PHE 106 HE2 -0.12 -0.04 -0.03 -0.04 7.38 7.15 2gsqA1 PHE 106 HZ -0.08 -0.08 -0.01 -0.04 7.32 7.11 2gsqA1 ALA 107 H 0.04 0.32 -0.14 -0.55 8.40 8.08 2gsqA1 ALA 107 HA 0.01 0.07 0.76 -0.75 4.34 4.44 2gsqA1 ALA 107 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 2gsqA1 PRO 108 HA -0.02 0.10 0.30 -0.51 4.44 4.31 2gsqA1 PRO 108 HB2 -0.01 -0.21 -0.15 -0.04 2.28 1.88 2gsqA1 PRO 108 HB3 -0.01 0.07 0.03 -0.04 2.02 2.08 2gsqA1 PRO 108 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2gsqA1 PRO 108 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2gsqA1 PRO 108 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 2gsqA1 PRO 108 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 2gsqA1 GLU 109 H -0.01 0.18 0.15 -0.55 8.60 8.37 2gsqA1 GLU 109 HA -0.01 0.24 0.51 -0.75 4.29 4.28 2gsqA1 GLU 109 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 2gsqA1 GLU 109 HB3 -0.01 0.00 0.19 -0.04 1.99 2.14 2gsqA1 GLU 109 HG2 -0.01 0.10 0.06 -0.04 2.34 2.44 2gsqA1 GLU 109 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 2gsqA1 ALA 110 H -0.01 0.11 -0.91 -0.55 8.40 7.05 2gsqA1 ALA 110 HA -0.00 0.08 0.58 -0.75 4.34 4.25 2gsqA1 ALA 110 HB3 -0.00 0.07 -0.03 -0.04 1.41 1.41 2gsqA1 ALA 111 H -0.00 0.02 0.09 -0.55 8.40 7.96 2gsqA1 ALA 111 HA -0.00 0.10 0.49 -0.75 4.34 4.18 2gsqA1 ALA 111 HB3 -0.00 0.07 0.08 -0.04 1.41 1.52 2gsqA1 LYS 112 H -0.00 -0.29 0.09 -0.55 8.42 7.66 2gsqA1 LYS 112 HA -0.01 0.26 0.47 -0.75 4.32 4.29 2gsqA1 LYS 112 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2gsqA1 LYS 112 HB3 0.00 0.00 -0.09 -0.04 1.79 1.66 2gsqA1 LYS 112 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2gsqA1 LYS 112 HG3 -0.01 0.03 0.13 -0.04 1.46 1.57 2gsqA1 LYS 112 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.63 2gsqA1 LYS 112 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2gsqA1 LYS 112 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2gsqA1 LYS 112 HE3 -0.01 -0.24 -0.05 -0.04 2.99 2.66 2gsqA1 GLU 113 H 0.01 0.05 -0.16 -0.55 8.60 7.96 2gsqA1 GLU 113 HA 0.02 0.20 0.56 -0.75 4.29 4.31 2gsqA1 GLU 113 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2gsqA1 GLU 113 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2gsqA1 GLU 113 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 2gsqA1 GLU 113 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 2gsqA1 ALA 114 H 0.01 0.09 -0.12 -0.55 8.40 7.82 2gsqA1 ALA 114 HA 0.01 0.06 0.28 -0.75 4.34 3.94 2gsqA1 ALA 114 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 2gsqA1 VAL 115 H 0.01 0.14 -0.73 -0.55 8.24 7.10 2gsqA1 VAL 115 HA 0.01 0.04 0.44 -0.75 4.13 3.87 2gsqA1 VAL 115 HB -0.01 0.08 0.12 -0.04 2.12 2.26 2gsqA1 VAL 115 HG13 -0.05 0.03 -0.27 -0.04 0.97 0.64 2gsqA1 VAL 115 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2gsqA1 GLN 116 H 0.02 0.42 -0.09 -0.55 8.47 8.27 2gsqA1 GLN 116 HA 0.08 0.04 0.46 -0.75 4.36 4.18 2gsqA1 GLN 116 HB2 0.05 0.09 0.22 -0.04 2.15 2.47 2gsqA1 GLN 116 HB3 0.05 0.01 0.29 -0.04 2.02 2.32 2gsqA1 GLN 116 HG2 0.08 -0.01 0.03 -0.04 2.40 2.46 2gsqA1 GLN 116 HG3 0.10 -0.03 -0.17 -0.04 2.39 2.24 2gsqA1 GLN 116 HE21 0.38 0.03 0.03 -0.04 6.97 7.37 2gsqA1 GLN 116 HE22 0.16 -0.03 -0.01 -0.04 7.69 7.77 2gsqA1 GLN 117 H 0.04 0.62 -0.18 -0.55 8.47 8.40 2gsqA1 GLN 117 HA 0.04 -0.00 0.61 -0.75 4.36 4.25 2gsqA1 GLN 117 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 2gsqA1 GLN 117 HB3 0.03 0.12 0.05 -0.04 2.02 2.18 2gsqA1 GLN 117 HG2 0.01 0.11 -0.07 -0.04 2.40 2.41 2gsqA1 GLN 117 HG3 0.01 -0.04 -0.04 -0.04 2.39 2.28 2gsqA1 GLN 117 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2gsqA1 GLN 117 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 2gsqA1 ASN 118 H 0.03 0.39 -0.14 -0.55 8.53 8.27 2gsqA1 ASN 118 HA 0.01 -0.00 0.43 -0.75 4.76 4.44 2gsqA1 ASN 118 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 2gsqA1 ASN 118 HB3 0.03 0.18 0.22 -0.04 2.79 3.17 2gsqA1 ASN 118 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 2gsqA1 ASN 118 HD22 0.00 0.04 -0.00 -0.04 7.74 7.75 2gsqA1 TYR 119 H 0.14 0.51 -0.18 -0.55 8.29 8.21 2gsqA1 TYR 119 HA -0.03 0.01 0.52 -0.75 4.56 4.30 2gsqA1 TYR 119 HB2 -0.07 0.13 0.05 -0.04 3.06 3.13 2gsqA1 TYR 119 HB3 -0.02 0.22 0.17 -0.04 2.98 3.31 2gsqA1 TYR 119 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 2gsqA1 TYR 119 HE2 0.09 0.00 -0.05 -0.04 6.85 6.85 2gsqA1 GLU 120 H 0.05 0.53 -0.02 -0.55 8.60 8.61 2gsqA1 GLU 120 HA -0.26 0.01 0.51 -0.75 4.29 3.79 2gsqA1 GLU 120 HB2 -0.01 0.04 0.14 -0.04 2.09 2.23 2gsqA1 GLU 120 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.95 2gsqA1 GLU 120 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 2gsqA1 GLU 120 HG3 0.12 0.56 0.20 -0.04 2.34 3.19 2gsqA1 LYS 121 H -0.04 0.48 -0.34 -0.55 8.42 7.96 2gsqA1 LYS 121 HA -0.04 0.02 0.46 -0.75 4.32 4.00 2gsqA1 LYS 121 HB2 -0.02 0.20 0.19 -0.04 1.87 2.20 2gsqA1 LYS 121 HB3 -0.03 -0.05 -0.08 -0.04 1.79 1.60 2gsqA1 LYS 121 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2gsqA1 LYS 121 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.36 2gsqA1 LYS 121 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2gsqA1 LYS 121 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 2gsqA1 LYS 121 HE2 0.00 -0.09 0.00 -0.04 2.99 2.87 2gsqA1 LYS 121 HE3 0.00 0.01 -0.19 -0.04 2.99 2.76 2gsqA1 SER 122 H -0.05 0.53 -0.01 -0.55 8.46 8.38 2gsqA1 SER 122 HA -0.04 0.00 0.50 -0.75 4.49 4.20 2gsqA1 SER 122 HB2 -0.06 0.05 0.09 -0.04 3.95 4.00 2gsqA1 SER 122 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 2gsqA1 CYS 123 H -0.23 0.69 -0.15 -0.55 8.50 8.27 2gsqA1 CYS 123 HA -0.10 -0.04 0.41 -0.75 4.58 4.10 2gsqA1 CYS 123 HB2 -0.29 0.13 0.17 -0.04 2.97 2.94 2gsqA1 CYS 123 HB3 -0.17 -0.00 -0.02 -0.04 2.97 2.74 2gsqA1 LYS 124 H -0.09 0.48 -0.11 -0.55 8.42 8.15 2gsqA1 LYS 124 HA -0.03 0.00 0.41 -0.75 4.32 3.95 2gsqA1 LYS 124 HB2 -0.05 0.16 0.22 -0.04 1.87 2.16 2gsqA1 LYS 124 HB3 -0.04 0.03 0.18 -0.04 1.79 1.92 2gsqA1 LYS 124 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 2gsqA1 LYS 124 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.45 2gsqA1 LYS 124 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 2gsqA1 LYS 124 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2gsqA1 LYS 124 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2gsqA1 LYS 124 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2gsqA1 ARG 125 H -0.04 0.48 -0.21 -0.55 8.46 8.14 2gsqA1 ARG 125 HA -0.01 0.07 0.58 -0.75 4.34 4.23 2gsqA1 ARG 125 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.85 2gsqA1 ARG 125 HB3 -0.04 0.13 0.14 -0.04 1.80 1.99 2gsqA1 ARG 125 HG2 -0.09 -0.01 -0.34 -0.04 1.67 1.19 2gsqA1 ARG 125 HG3 -0.07 -0.05 -0.00 -0.04 1.67 1.51 2gsqA1 ARG 125 HD2 -0.11 -0.04 -0.03 -0.04 3.22 2.99 2gsqA1 ARG 125 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2gsqA1 LEU 126 H -0.01 0.75 0.11 -0.55 8.37 8.67 2gsqA1 LEU 126 HA 0.14 -0.00 0.68 -0.75 4.35 4.41 2gsqA1 LEU 126 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 2gsqA1 LEU 126 HB3 0.08 -0.07 0.06 -0.04 1.64 1.67 2gsqA1 LEU 126 HG -0.02 0.06 0.07 -0.04 1.64 1.71 2gsqA1 LEU 126 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2gsqA1 LEU 126 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 2gsqA1 ALA 127 H 0.02 0.74 0.08 -0.55 8.40 8.69 2gsqA1 ALA 127 HA 0.06 -0.06 0.35 -0.75 4.34 3.93 2gsqA1 ALA 127 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2gsqA1 PRO 128 HA 0.05 0.03 0.41 -0.51 4.44 4.41 2gsqA1 PRO 128 HB2 0.08 0.07 0.04 -0.04 2.28 2.42 2gsqA1 PRO 128 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 2gsqA1 PRO 128 HG2 0.03 0.30 0.16 -0.04 2.03 2.48 2gsqA1 PRO 128 HG3 0.02 -0.05 0.08 -0.04 2.03 2.04 2gsqA1 PRO 128 HD2 0.05 0.11 -0.57 -0.04 3.68 3.22 2gsqA1 PRO 128 HD3 0.02 0.15 0.10 -0.04 3.65 3.88 2gsqA1 PHE 129 H 0.22 0.38 -0.30 -0.55 8.34 8.09 2gsqA1 PHE 129 HA 0.02 0.00 0.36 -0.75 4.62 4.25 2gsqA1 PHE 129 HB2 0.01 0.09 0.14 -0.04 3.15 3.34 2gsqA1 PHE 129 HB3 0.01 0.13 0.20 -0.04 3.06 3.36 2gsqA1 PHE 129 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2gsqA1 PHE 129 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2gsqA1 PHE 129 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.22 2gsqA1 LEU 130 H 0.13 0.73 -0.08 -0.55 8.37 8.60 2gsqA1 LEU 130 HA -0.14 -0.02 0.52 -0.75 4.35 3.95 2gsqA1 LEU 130 HB2 0.09 0.32 0.17 -0.04 1.64 2.18 2gsqA1 LEU 130 HB3 0.15 -0.03 0.01 -0.04 1.64 1.73 2gsqA1 LEU 130 HG 0.00 -0.06 -0.00 -0.04 1.64 1.54 2gsqA1 LEU 130 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.76 2gsqA1 LEU 130 HD23 0.07 0.01 -0.12 -0.04 0.89 0.80 2gsqA1 GLU 131 H 0.05 0.57 -0.19 -0.55 8.60 8.48 2gsqA1 GLU 131 HA 0.01 -0.06 0.32 -0.75 4.29 3.81 2gsqA1 GLU 131 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2gsqA1 GLU 131 HB3 0.02 0.23 0.16 -0.04 1.99 2.36 2gsqA1 GLU 131 HG2 0.00 0.15 0.09 -0.04 2.34 2.54 2gsqA1 GLU 131 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27 2gsqA1 GLY 132 H -0.02 0.37 -0.39 -0.55 8.43 7.85 2gsqA1 GLY 132 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2gsqA1 GLY 132 HA3 -0.01 0.07 0.30 -0.51 4.01 3.85 2gsqA1 LEU 133 H -0.13 0.48 -0.13 -0.55 8.37 8.04 2gsqA1 LEU 133 HA -0.06 0.02 0.48 -0.75 4.35 4.03 2gsqA1 LEU 133 HB2 -0.10 0.13 0.15 -0.04 1.64 1.78 2gsqA1 LEU 133 HB3 -0.05 -0.06 -0.08 -0.04 1.64 1.41 2gsqA1 LEU 133 HG -0.76 0.19 0.06 -0.04 1.64 1.08 2gsqA1 LEU 133 HD13 -0.66 -0.03 -0.05 -0.04 0.93 0.15 2gsqA1 LEU 133 HD23 -0.14 -0.02 0.00 -0.04 0.89 0.69 2gsqA1 LEU 134 H 0.12 0.50 -0.13 -0.55 8.37 8.31 2gsqA1 LEU 134 HA -0.01 0.09 0.64 -0.75 4.35 4.31 2gsqA1 LEU 134 HB2 -0.45 -0.01 0.05 -0.04 1.64 1.19 2gsqA1 LEU 134 HB3 -0.13 0.05 0.07 -0.04 1.64 1.59 2gsqA1 LEU 134 HG -0.21 0.03 -0.21 -0.04 1.64 1.21 2gsqA1 LEU 134 HD13 -0.51 0.01 -0.30 -0.04 0.93 0.09 2gsqA1 LEU 134 HD23 -0.44 -0.01 -0.23 -0.04 0.89 0.17 2gsqA1 VAL 135 H -0.03 0.67 -0.05 -0.55 8.24 8.28 2gsqA1 VAL 135 HA -0.04 0.03 -0.06 -0.75 4.13 3.30 2gsqA1 VAL 135 HB -0.02 0.07 0.12 -0.04 2.12 2.25 2gsqA1 VAL 135 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 2gsqA1 VAL 135 HG23 -0.03 0.04 0.04 -0.04 0.95 0.95 2gsqA1 SER 136 H -0.00 0.37 -0.61 -0.55 8.46 7.67 2gsqA1 SER 136 HA 0.00 -0.02 0.36 -0.75 4.49 4.08 2gsqA1 SER 136 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 2gsqA1 SER 136 HB3 -0.00 0.23 0.19 -0.04 3.93 4.30 2gsqA1 ASN 137 H 0.01 0.64 -0.41 -0.55 8.53 8.21 2gsqA1 ASN 137 HA 0.02 0.01 0.80 -0.75 4.76 4.84 2gsqA1 ASN 137 HB2 0.06 0.12 0.25 -0.04 2.88 3.27 2gsqA1 ASN 137 HB3 0.02 0.09 0.32 -0.04 2.79 3.18 2gsqA1 ASN 137 HD21 0.09 0.20 -0.07 -0.04 7.03 7.21 2gsqA1 ASN 137 HD22 0.10 0.44 -0.38 -0.04 7.74 7.85 2gsqA1 GLY 138 H 0.01 0.30 0.06 -0.55 8.43 8.26 2gsqA1 GLY 138 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2gsqA1 GLY 138 HA3 -0.00 0.01 0.24 -0.51 4.01 3.74 2gsqA1 GLY 139 H -0.02 0.38 -0.60 -0.55 8.43 7.64 2gsqA1 GLY 139 HA2 -0.02 0.03 0.31 -0.51 4.01 3.83 2gsqA1 GLY 139 HA3 -0.03 0.09 0.76 -0.51 4.01 4.33 2gsqA1 GLY 140 H -0.05 0.53 -0.04 -0.55 8.43 8.32 2gsqA1 GLY 140 HA2 -0.10 0.18 0.09 -0.51 4.01 3.66 2gsqA1 GLY 140 HA3 -0.09 -0.02 0.16 -0.51 4.01 3.56 2gsqA1 ASP 141 H -0.08 0.14 -0.22 -0.55 8.40 7.69 2gsqA1 ASP 141 HA -0.12 0.26 0.88 -0.75 4.63 4.89 2gsqA1 ASP 141 HB2 -0.08 -0.01 0.05 -0.04 2.71 2.63 2gsqA1 ASP 141 HB3 -0.08 0.00 0.12 -0.04 2.70 2.70 2gsqA1 GLY 142 H -0.16 0.05 -0.43 -0.55 8.43 7.34 2gsqA1 GLY 142 HA2 -0.41 0.17 0.60 -0.51 4.01 3.86 2gsqA1 GLY 142 HA3 -0.19 -0.02 0.27 -0.51 4.01 3.55 2gsqA1 PHE 143 H -0.01 0.22 0.02 -0.55 8.34 8.02 2gsqA1 PHE 143 HA -0.06 0.17 0.68 -0.75 4.62 4.66 2gsqA1 PHE 143 HB2 0.02 0.11 -0.26 -0.04 3.15 2.97 2gsqA1 PHE 143 HB3 0.04 -0.16 -0.03 -0.04 3.06 2.88 2gsqA1 PHE 143 HD2 0.02 -0.05 -0.24 -0.04 7.28 6.97 2gsqA1 PHE 143 HE2 0.02 0.06 -0.14 -0.04 7.38 7.28 2gsqA1 PHE 143 HZ 0.01 0.05 -0.10 -0.04 7.32 7.24 2gsqA1 PHE 144 H 0.28 0.05 0.07 -0.55 8.34 8.18 2gsqA1 PHE 144 HA 0.03 0.14 0.47 -0.75 4.62 4.50 2gsqA1 PHE 144 HB2 0.06 -0.16 0.09 -0.04 3.15 3.09 2gsqA1 PHE 144 HB3 0.01 0.02 -0.06 -0.04 3.06 2.99 2gsqA1 PHE 144 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.07 2gsqA1 PHE 144 HE2 -0.03 0.13 -0.00 -0.04 7.38 7.44 2gsqA1 PHE 144 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.18 2gsqA1 VAL 145 H 0.21 0.05 -0.12 -0.55 8.24 7.83 2gsqA1 VAL 145 HA 0.10 0.29 1.04 -0.75 4.13 4.81 2gsqA1 VAL 145 HB 0.05 -0.04 -0.03 -0.04 2.12 2.06 2gsqA1 VAL 145 HG13 0.04 0.01 -0.10 -0.04 0.97 0.87 2gsqA1 VAL 145 HG23 0.05 0.01 -0.26 -0.04 0.95 0.70 2gsqA1 GLY 146 H 0.07 0.17 0.13 -0.55 8.43 8.25 2gsqA1 GLY 146 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 2gsqA1 GLY 146 HA3 0.05 0.00 0.66 -0.51 4.01 4.20 2gsqA1 ASN 147 H 0.05 0.11 0.14 -0.55 8.53 8.29 2gsqA1 ASN 147 HA 0.25 0.18 0.70 -0.75 4.76 5.14 2gsqA1 ASN 147 HB2 0.10 0.04 0.18 -0.04 2.88 3.17 2gsqA1 ASN 147 HB3 0.09 0.06 -0.08 -0.04 2.79 2.82 2gsqA1 ASN 147 HD21 0.04 -0.01 -0.02 -0.04 7.03 6.99 2gsqA1 ASN 147 HD22 0.04 0.05 -0.09 -0.04 7.74 7.71 2gsqA1 SER 148 H -0.01 0.33 0.04 -0.55 8.46 8.27 2gsqA1 SER 148 HA -0.21 0.15 0.73 -0.75 4.49 4.41 2gsqA1 SER 148 HB2 -0.07 -0.07 0.02 -0.04 3.95 3.79 2gsqA1 SER 148 HB3 -0.11 0.12 0.11 -0.04 3.93 4.01 2gsqA1 MET 149 H -0.49 0.17 0.15 -0.55 8.47 7.75 2gsqA1 MET 149 HA -0.76 -0.03 0.51 -0.75 4.52 3.48 2gsqA1 MET 149 HB2 -0.49 0.04 0.13 -0.04 2.15 1.80 2gsqA1 MET 149 HB3 -0.20 0.08 0.06 -0.04 2.03 1.93 2gsqA1 MET 149 HG2 -0.06 0.05 0.02 -0.04 2.63 2.60 2gsqA1 MET 149 HG3 -0.12 -0.08 0.10 -0.04 2.56 2.41 2gsqA1 MET 149 HE3 0.21 0.01 0.02 -0.04 2.10 2.29 2gsqA1 THR 150 H -0.09 0.07 0.29 -0.55 8.28 8.01 2gsqA1 THR 150 HA -0.05 0.32 0.76 -0.75 4.39 4.67 2gsqA1 THR 150 HB -0.02 0.10 0.12 -0.04 4.32 4.48 2gsqA1 THR 150 HG23 -0.04 0.06 -0.28 -0.04 1.22 0.92 2gsqA1 LEU 151 H -0.03 0.65 0.27 -0.55 8.37 8.72 2gsqA1 LEU 151 HA -0.00 0.07 0.45 -0.75 4.35 4.11 2gsqA1 LEU 151 HB2 -0.05 0.10 0.09 -0.04 1.64 1.73 2gsqA1 LEU 151 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 2gsqA1 LEU 151 HG -0.11 -0.07 -0.04 -0.04 1.64 1.38 2gsqA1 LEU 151 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 2gsqA1 LEU 151 HD23 -0.11 0.02 -0.14 -0.04 0.89 0.61 2gsqA1 ALA 152 H 0.01 0.10 -0.29 -0.55 8.40 7.68 2gsqA1 ALA 152 HA -0.00 0.10 0.39 -0.75 4.34 4.07 2gsqA1 ALA 152 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2gsqA1 ASP 153 H 0.16 0.08 -0.10 -0.55 8.40 7.99 2gsqA1 ASP 153 HA 0.32 0.10 0.53 -0.75 4.63 4.82 2gsqA1 ASP 153 HB2 0.11 0.10 0.20 -0.04 2.71 3.07 2gsqA1 ASP 153 HB3 0.27 0.13 0.02 -0.04 2.70 3.08 2gsqA1 LEU 154 H 0.11 0.36 -0.13 -0.55 8.37 8.16 2gsqA1 LEU 154 HA 0.17 0.10 0.41 -0.75 4.35 4.27 2gsqA1 LEU 154 HB2 0.07 0.01 0.13 -0.04 1.64 1.81 2gsqA1 LEU 154 HB3 0.13 -0.00 -0.01 -0.04 1.64 1.72 2gsqA1 LEU 154 HG 0.08 0.02 -0.03 -0.04 1.64 1.66 2gsqA1 LEU 154 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2gsqA1 LEU 154 HD23 0.26 0.01 -0.03 -0.04 0.89 1.09 2gsqA1 HIS 155 H 0.14 0.46 -0.31 -0.55 8.41 8.15 2gsqA1 HIS 155 HA -0.12 -0.05 0.21 -0.75 4.63 3.92 2gsqA1 HIS 155 HB2 -0.06 0.14 0.12 -0.04 3.26 3.43 2gsqA1 HIS 155 HB3 -0.05 0.06 0.03 -0.04 3.20 3.20 2gsqA1 HIS 155 HD2 -0.06 0.21 0.08 -0.04 6.97 7.15 2gsqA1 HIS 155 HE1 -0.28 -0.00 -0.08 -0.04 7.75 7.34 2gsqA1 CYS 156 H 0.15 0.37 -0.36 -0.55 8.50 8.11 2gsqA1 CYS 156 HA 0.05 -0.03 0.40 -0.75 4.58 4.25 2gsqA1 CYS 156 HB2 0.37 0.06 0.16 -0.04 2.97 3.51 2gsqA1 CYS 156 HB3 0.19 0.14 0.08 -0.04 2.97 3.34 2gsqA1 TYR 157 H 0.15 0.36 -0.25 -0.55 8.29 8.00 2gsqA1 TYR 157 HA -0.00 0.07 0.56 -0.75 4.56 4.43 2gsqA1 TYR 157 HB2 0.08 0.02 0.11 -0.04 3.06 3.22 2gsqA1 TYR 157 HB3 -0.17 0.05 0.12 -0.04 2.98 2.94 2gsqA1 TYR 157 HD2 -0.00 0.04 -0.14 -0.04 7.15 7.00 2gsqA1 TYR 157 HE2 0.14 0.01 -0.07 -0.04 6.85 6.89 2gsqA1 VAL 158 H -0.17 0.41 0.01 -0.55 8.24 7.93 2gsqA1 VAL 158 HA -0.14 0.06 0.36 -0.75 4.13 3.66 2gsqA1 VAL 158 HB -0.08 -0.04 -0.01 -0.04 2.12 1.95 2gsqA1 VAL 158 HG13 -0.16 -0.04 -0.24 -0.04 0.97 0.49 2gsqA1 VAL 158 HG23 -0.84 0.06 -0.10 -0.04 0.95 0.02 2gsqA1 ALA 159 H -0.46 0.72 -0.05 -0.55 8.40 8.06 2gsqA1 ALA 159 HA -0.42 -0.05 0.38 -0.75 4.34 3.49 2gsqA1 ALA 159 HB3 -0.70 0.03 -0.05 -0.04 1.41 0.65 2gsqA1 LEU 160 H -0.17 0.33 -0.42 -0.55 8.37 7.56 2gsqA1 LEU 160 HA 0.01 0.01 0.61 -0.75 4.35 4.22 2gsqA1 LEU 160 HB2 -0.12 0.32 0.09 -0.04 1.64 1.89 2gsqA1 LEU 160 HB3 -0.05 -0.09 0.08 -0.04 1.64 1.55 2gsqA1 LEU 160 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2gsqA1 LEU 160 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2gsqA1 LEU 160 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 2gsqA1 GLU 161 H -0.09 0.35 -0.28 -0.55 8.60 8.04 2gsqA1 GLU 161 HA -0.07 0.08 0.47 -0.75 4.29 4.01 2gsqA1 GLU 161 HB2 0.03 -0.05 0.14 -0.04 2.09 2.18 2gsqA1 GLU 161 HB3 0.04 0.01 0.01 -0.04 1.99 2.02 2gsqA1 GLU 161 HG2 -0.26 0.01 0.01 -0.04 2.34 2.06 2gsqA1 GLU 161 HG3 -0.12 0.14 0.06 -0.04 2.34 2.37 2gsqA1 VAL 162 H 0.12 0.14 -0.02 -0.55 8.24 7.93 2gsqA1 VAL 162 HA 0.11 0.09 0.56 -0.75 4.13 4.14 2gsqA1 VAL 162 HB 0.20 0.06 0.14 -0.04 2.12 2.48 2gsqA1 VAL 162 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2gsqA1 VAL 162 HG23 0.24 0.02 0.11 -0.04 0.95 1.27 2gsqA1 PRO 163 HA 0.09 -0.01 0.36 -0.51 4.44 4.38 2gsqA1 PRO 163 HB2 0.10 0.11 0.03 -0.04 2.28 2.48 2gsqA1 PRO 163 HB3 0.23 -0.01 0.01 -0.04 2.02 2.21 2gsqA1 PRO 163 HG2 0.12 0.10 0.00 -0.04 2.03 2.21 2gsqA1 PRO 163 HG3 0.06 -0.02 -0.06 -0.04 2.03 1.97 2gsqA1 PRO 163 HD2 0.10 0.04 -0.27 -0.04 3.68 3.51 2gsqA1 PRO 163 HD3 0.17 0.02 0.10 -0.04 3.65 3.89 2gsqA1 LEU 164 H 0.05 0.62 -0.33 -0.55 8.37 8.16 2gsqA1 LEU 164 HA 0.05 0.03 0.26 -0.75 4.35 3.95 2gsqA1 LEU 164 HB2 0.00 0.20 0.21 -0.04 1.64 2.00 2gsqA1 LEU 164 HB3 0.01 -0.07 0.05 -0.04 1.64 1.60 2gsqA1 LEU 164 HG -0.01 0.16 0.10 -0.04 1.64 1.84 2gsqA1 LEU 164 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 2gsqA1 LEU 164 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2gsqA1 LYS 165 H 0.07 0.44 -0.17 -0.55 8.42 8.21 2gsqA1 LYS 165 HA 0.05 -0.01 0.34 -0.75 4.32 3.95 2gsqA1 LYS 165 HB2 0.10 0.08 0.13 -0.04 1.87 2.13 2gsqA1 LYS 165 HB3 0.08 -0.09 0.05 -0.04 1.79 1.79 2gsqA1 LYS 165 HG2 0.06 -0.07 0.04 -0.04 1.46 1.46 2gsqA1 LYS 165 HG3 0.06 0.17 0.10 -0.04 1.46 1.75 2gsqA1 LYS 165 HD2 0.12 -0.09 0.05 -0.04 1.69 1.73 2gsqA1 LYS 165 HD3 0.11 -0.04 0.09 -0.04 1.68 1.80 2gsqA1 LYS 165 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 2gsqA1 LYS 165 HE3 0.09 -0.12 -0.12 -0.04 2.99 2.79 2gsqA1 HIS 166 H 0.15 0.42 -0.17 -0.55 8.41 8.26 2gsqA1 HIS 166 HA 0.00 0.04 0.62 -0.75 4.63 4.55 2gsqA1 HIS 166 HB2 -0.07 -0.05 0.03 -0.04 3.26 3.14 2gsqA1 HIS 166 HB3 -0.03 0.08 0.08 -0.04 3.20 3.28 2gsqA1 HIS 166 HD2 0.08 -0.00 -0.16 -0.04 6.97 6.85 2gsqA1 HIS 166 HE1 -0.07 -0.03 0.03 -0.04 7.75 7.63 2gsqA1 THR 167 H 0.13 0.59 -0.19 -0.55 8.28 8.25 2gsqA1 THR 167 HA 0.01 0.09 0.68 -0.75 4.39 4.42 2gsqA1 THR 167 HB 0.18 -0.02 0.14 -0.04 4.32 4.59 2gsqA1 THR 167 HG23 0.06 -0.05 -0.02 -0.04 1.22 1.17 2gsqA1 PRO 168 HA 0.02 0.23 0.55 -0.51 4.44 4.73 2gsqA1 PRO 168 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.15 2gsqA1 PRO 168 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2gsqA1 PRO 168 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.02 2gsqA1 PRO 168 HG3 0.01 0.16 0.07 -0.04 2.03 2.24 2gsqA1 PRO 168 HD2 -0.01 0.01 0.11 -0.04 3.68 3.75 2gsqA1 PRO 168 HD3 -0.01 0.26 -0.32 -0.04 3.65 3.54 2gsqA1 GLU 169 H 0.01 0.11 -0.33 -0.55 8.60 7.85 2gsqA1 GLU 169 HA 0.01 0.14 0.57 -0.75 4.29 4.25 2gsqA1 GLU 169 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 2gsqA1 GLU 169 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 2gsqA1 GLU 169 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 2gsqA1 GLU 169 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 2gsqA1 LEU 170 H 0.03 0.63 -0.41 -0.55 8.37 8.07 2gsqA1 LEU 170 HA -0.00 0.01 0.26 -0.75 4.35 3.87 2gsqA1 LEU 170 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 2gsqA1 LEU 170 HB3 0.03 0.05 0.05 -0.04 1.64 1.74 2gsqA1 LEU 170 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 2gsqA1 LEU 170 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 2gsqA1 LEU 170 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2gsqA1 LEU 171 H 0.01 0.24 -0.18 -0.55 8.37 7.89 2gsqA1 LEU 171 HA 0.01 0.10 0.62 -0.75 4.35 4.32 2gsqA1 LEU 171 HB2 0.00 0.07 0.05 -0.04 1.64 1.73 2gsqA1 LEU 171 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 2gsqA1 LEU 171 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2gsqA1 LEU 171 HD13 0.01 0.01 -0.14 -0.04 0.93 0.78 2gsqA1 LEU 171 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2gsqA1 LYS 172 H 0.00 0.51 -0.42 -0.55 8.42 7.96 2gsqA1 LYS 172 HA 0.00 0.03 0.33 -0.75 4.32 3.93 2gsqA1 LYS 172 HB2 0.00 -0.03 0.11 -0.04 1.87 1.90 2gsqA1 LYS 172 HB3 0.00 0.34 0.17 -0.04 1.79 2.26 2gsqA1 LYS 172 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 2gsqA1 LYS 172 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2gsqA1 LYS 172 HD2 -0.00 0.09 0.02 -0.04 1.69 1.75 2gsqA1 LYS 172 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 2gsqA1 LYS 172 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2gsqA1 LYS 172 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2gsqA1 ASP 173 H 0.00 0.14 -0.34 -0.55 8.40 7.65 2gsqA1 ASP 173 HA -0.00 0.20 0.68 -0.75 4.63 4.75 2gsqA1 ASP 173 HB2 0.00 0.02 0.04 -0.04 2.71 2.74 2gsqA1 ASP 173 HB3 0.00 -0.00 0.17 -0.04 2.70 2.83 2gsqA1 CYS 174 H -0.00 0.67 -0.31 -0.55 8.50 8.31 2gsqA1 CYS 174 HA -0.00 0.20 0.91 -0.75 4.58 4.93 2gsqA1 CYS 174 HB2 0.00 -0.03 0.24 -0.04 2.97 3.15 2gsqA1 CYS 174 HB3 0.00 -0.08 0.09 -0.04 2.97 2.95 2gsqA1 PRO 175 HA -0.02 0.11 0.34 -0.51 4.44 4.36 2gsqA1 PRO 175 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.23 2gsqA1 PRO 175 HB3 -0.01 0.08 0.07 -0.04 2.02 2.11 2gsqA1 PRO 175 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2gsqA1 PRO 175 HG3 -0.01 0.09 0.04 -0.04 2.03 2.10 2gsqA1 PRO 175 HD2 -0.01 0.21 0.15 -0.04 3.68 3.99 2gsqA1 PRO 175 HD3 -0.01 0.20 -0.22 -0.04 3.65 3.58 2gsqA1 LYS 176 H -0.04 0.17 -0.10 -0.55 8.42 7.89 2gsqA1 LYS 176 HA -0.07 0.16 0.56 -0.75 4.32 4.22 2gsqA1 LYS 176 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 2gsqA1 LYS 176 HB3 -0.12 0.02 -0.10 -0.04 1.79 1.55 2gsqA1 LYS 176 HG2 -0.07 0.01 0.04 -0.04 1.46 1.40 2gsqA1 LYS 176 HG3 -0.09 0.51 0.04 -0.04 1.46 1.88 2gsqA1 LYS 176 HD2 -0.05 -0.04 -0.10 -0.04 1.69 1.46 2gsqA1 LYS 176 HD3 -0.04 -0.09 -0.03 -0.04 1.68 1.48 2gsqA1 LYS 176 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 2gsqA1 LYS 176 HE3 -0.06 0.06 -0.19 -0.04 2.99 2.76 2gsqA1 ILE 177 H -0.04 0.14 -0.26 -0.55 8.25 7.54 2gsqA1 ILE 177 HA -0.11 0.10 0.47 -0.75 4.18 3.88 2gsqA1 ILE 177 HB -0.01 0.13 0.09 -0.04 1.89 2.07 2gsqA1 ILE 177 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 2gsqA1 ILE 177 HG13 0.05 0.05 -0.03 -0.04 1.21 1.24 2gsqA1 ILE 177 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 2gsqA1 ILE 177 HD13 0.04 0.01 -0.22 -0.04 0.88 0.66 2gsqA1 VAL 178 H -0.02 0.45 -0.06 -0.55 8.24 8.05 2gsqA1 VAL 178 HA -0.01 0.04 0.36 -0.75 4.13 3.76 2gsqA1 VAL 178 HB -0.00 -0.02 0.12 -0.04 2.12 2.17 2gsqA1 VAL 178 HG13 -0.01 0.06 0.02 -0.04 0.97 1.01 2gsqA1 VAL 178 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 2gsqA1 ALA 179 H -0.04 0.56 -0.20 -0.55 8.40 8.18 2gsqA1 ALA 179 HA -0.02 -0.01 0.24 -0.75 4.34 3.80 2gsqA1 ALA 179 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2gsqA1 LEU 180 H -0.06 0.28 -0.59 -0.55 8.37 7.45 2gsqA1 LEU 180 HA -0.08 0.07 0.65 -0.75 4.35 4.24 2gsqA1 LEU 180 HB2 -0.18 0.14 0.06 -0.04 1.64 1.61 2gsqA1 LEU 180 HB3 -0.14 0.04 0.13 -0.04 1.64 1.63 2gsqA1 LEU 180 HG 0.03 -0.04 -0.20 -0.04 1.64 1.39 2gsqA1 LEU 180 HD13 -0.05 0.02 0.08 -0.04 0.93 0.94 2gsqA1 LEU 180 HD23 -0.28 -0.05 -0.04 -0.04 0.89 0.49 2gsqA1 ARG 181 H 0.02 0.67 -0.01 -0.55 8.46 8.59 2gsqA1 ARG 181 HA 0.20 -0.01 0.50 -0.75 4.34 4.28 2gsqA1 ARG 181 HB2 0.04 0.08 0.08 -0.04 1.90 2.07 2gsqA1 ARG 181 HB3 0.04 -0.04 0.03 -0.04 1.80 1.79 2gsqA1 ARG 181 HG2 0.02 -0.07 -0.25 -0.04 1.67 1.33 2gsqA1 ARG 181 HG3 0.01 0.20 -0.06 -0.04 1.67 1.78 2gsqA1 ARG 181 HD2 -0.04 -0.06 -0.09 -0.04 3.22 2.99 2gsqA1 ARG 181 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.05 2gsqA1 LYS 182 H 0.06 0.40 -0.28 -0.55 8.42 8.05 2gsqA1 LYS 182 HA 0.12 0.03 0.35 -0.75 4.32 4.07 2gsqA1 LYS 182 HB2 0.05 -0.01 0.03 -0.04 1.87 1.90 2gsqA1 LYS 182 HB3 0.03 0.10 0.10 -0.04 1.79 1.97 2gsqA1 LYS 182 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 2gsqA1 LYS 182 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 2gsqA1 LYS 182 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 2gsqA1 LYS 182 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2gsqA1 LYS 182 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2gsqA1 LYS 182 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2gsqA1 ARG 183 H 0.02 0.48 -0.14 -0.55 8.46 8.28 2gsqA1 ARG 183 HA 0.01 -0.00 0.21 -0.75 4.34 3.81 2gsqA1 ARG 183 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 2gsqA1 ARG 183 HB3 -0.03 0.09 0.18 -0.04 1.80 2.00 2gsqA1 ARG 183 HG2 -0.01 -0.08 -0.24 -0.04 1.67 1.31 2gsqA1 ARG 183 HG3 -0.07 -0.05 -0.05 -0.04 1.67 1.46 2gsqA1 ARG 183 HD2 -0.46 0.07 -0.07 -0.04 3.22 2.72 2gsqA1 ARG 183 HD3 -0.56 -0.10 -0.11 -0.04 3.22 2.41 2gsqA1 VAL 184 H 0.12 0.53 -0.19 -0.55 8.24 8.15 2gsqA1 VAL 184 HA 0.16 -0.05 0.54 -0.75 4.13 4.03 2gsqA1 VAL 184 HB 0.22 0.15 0.12 -0.04 2.12 2.57 2gsqA1 VAL 184 HG13 0.21 -0.01 -0.13 -0.04 0.97 1.00 2gsqA1 VAL 184 HG23 0.24 0.02 -0.00 -0.04 0.95 1.17 2gsqA1 ALA 185 H 0.11 0.53 -0.18 -0.55 8.40 8.31 2gsqA1 ALA 185 HA -0.12 -0.02 0.34 -0.75 4.34 3.78 2gsqA1 ALA 185 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2gsqA1 GLU 186 H 0.04 0.30 -0.69 -0.55 8.60 7.71 2gsqA1 GLU 186 HA 0.00 0.07 0.51 -0.75 4.29 4.12 2gsqA1 GLU 186 HB2 0.03 0.19 -0.00 -0.04 2.09 2.26 2gsqA1 GLU 186 HB3 0.01 -0.10 0.02 -0.04 1.99 1.88 2gsqA1 GLU 186 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.19 2gsqA1 GLU 186 HG3 0.03 0.13 -0.12 -0.04 2.34 2.34 2gsqA1 CYS 187 H 0.03 0.44 -0.19 -0.55 8.50 8.23 2gsqA1 CYS 187 HA 0.03 0.09 0.62 -0.75 4.58 4.56 2gsqA1 CYS 187 HB2 0.04 0.32 0.28 -0.04 2.97 3.56 2gsqA1 CYS 187 HB3 0.01 -0.19 0.14 -0.04 2.97 2.89 2gsqA1 PRO 188 HA -0.02 0.09 0.47 -0.51 4.44 4.47 2gsqA1 PRO 188 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2gsqA1 PRO 188 HB3 -0.01 0.07 0.14 -0.04 2.02 2.17 2gsqA1 PRO 188 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 2gsqA1 PRO 188 HG3 -0.01 0.06 0.13 -0.04 2.03 2.17 2gsqA1 PRO 188 HD2 0.01 0.03 0.31 -0.04 3.68 3.99 2gsqA1 PRO 188 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 2gsqA1 LYS 189 H -0.03 0.13 -0.22 -0.55 8.42 7.75 2gsqA1 LYS 189 HA -0.04 0.09 0.28 -0.75 4.32 3.90 2gsqA1 LYS 189 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.80 2gsqA1 LYS 189 HB3 -0.06 0.14 -0.06 -0.04 1.79 1.76 2gsqA1 LYS 189 HG2 -0.04 -0.11 0.02 -0.04 1.46 1.28 2gsqA1 LYS 189 HG3 -0.06 0.10 0.03 -0.04 1.46 1.49 2gsqA1 LYS 189 HD2 -0.10 0.10 -0.11 -0.04 1.69 1.54 2gsqA1 LYS 189 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.54 2gsqA1 LYS 189 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2gsqA1 LYS 189 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2gsqA1 ILE 190 H -0.05 0.13 -0.27 -0.55 8.25 7.50 2gsqA1 ILE 190 HA -0.16 -0.01 0.42 -0.75 4.18 3.68 2gsqA1 ILE 190 HB -0.06 0.19 0.07 -0.04 1.89 2.06 2gsqA1 ILE 190 HG12 -0.04 -0.02 -0.02 -0.04 1.49 1.37 2gsqA1 ILE 190 HG13 -0.24 -0.04 -0.06 -0.04 1.21 0.83 2gsqA1 ILE 190 HG23 -0.23 0.00 -0.19 -0.04 0.93 0.48 2gsqA1 ILE 190 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 2gsqA1 ALA 191 H -0.05 0.82 -0.15 -0.55 8.40 8.48 2gsqA1 ALA 191 HA -0.06 0.09 0.46 -0.75 4.34 4.08 2gsqA1 ALA 191 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 2gsqA1 ALA 192 H -0.03 0.71 -0.25 -0.55 8.40 8.27 2gsqA1 ALA 192 HA -0.04 -0.02 0.30 -0.75 4.34 3.82 2gsqA1 ALA 192 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2gsqA1 TYR 193 H 0.04 0.48 -0.05 -0.55 8.29 8.21 2gsqA1 TYR 193 HA -0.08 -0.04 0.30 -0.75 4.56 3.98 2gsqA1 TYR 193 HB2 -0.12 -0.01 0.10 -0.04 3.06 3.00 2gsqA1 TYR 193 HB3 -0.26 0.06 0.13 -0.04 2.98 2.88 2gsqA1 TYR 193 HD2 -0.34 0.03 -0.07 -0.04 7.15 6.74 2gsqA1 TYR 193 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2gsqA1 LEU 194 H -0.13 0.84 -0.15 -0.55 8.37 8.38 2gsqA1 LEU 194 HA -0.35 -0.05 0.52 -0.75 4.35 3.72 2gsqA1 LEU 194 HB2 -0.12 0.28 0.17 -0.04 1.64 1.93 2gsqA1 LEU 194 HB3 -0.08 -0.04 -0.04 -0.04 1.64 1.45 2gsqA1 LEU 194 HG -0.18 -0.01 -0.02 -0.04 1.64 1.39 2gsqA1 LEU 194 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.74 2gsqA1 LEU 194 HD23 0.12 -0.03 -0.00 -0.04 0.89 0.94 2gsqA1 LYS 195 H -0.13 0.50 -0.27 -0.55 8.42 7.97 2gsqA1 LYS 195 HA -0.07 0.06 0.70 -0.75 4.32 4.26 2gsqA1 LYS 195 HB2 -0.05 0.03 0.10 -0.04 1.87 1.91 2gsqA1 LYS 195 HB3 -0.06 0.13 0.19 -0.04 1.79 2.00 2gsqA1 LYS 195 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.30 2gsqA1 LYS 195 HG3 -0.05 -0.02 -0.09 -0.04 1.46 1.26 2gsqA1 LYS 195 HD2 -0.03 0.06 0.08 -0.04 1.69 1.75 2gsqA1 LYS 195 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2gsqA1 LYS 195 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2gsqA1 LYS 195 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2gsqA1 LYS 196 H -0.16 0.28 -0.03 -0.55 8.42 7.96 2gsqA1 LYS 196 HA -0.08 0.05 0.46 -0.75 4.32 4.00 2gsqA1 LYS 196 HB2 -0.07 -0.08 0.04 -0.04 1.87 1.73 2gsqA1 LYS 196 HB3 -0.10 0.06 0.07 -0.04 1.79 1.78 2gsqA1 LYS 196 HG2 -0.11 0.02 -0.63 -0.04 1.46 0.70 2gsqA1 LYS 196 HG3 -0.07 -0.09 -0.06 -0.04 1.46 1.20 2gsqA1 LYS 196 HD2 -0.18 0.19 0.07 -0.04 1.69 1.73 2gsqA1 LYS 196 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.44 2gsqA1 LYS 196 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 2gsqA1 LYS 196 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2gsqA1 ARG 197 H -0.30 0.23 -0.29 -0.55 8.46 7.56 2gsqA1 ARG 197 HA -0.13 0.00 0.51 -0.75 4.34 3.97 2gsqA1 ARG 197 HB2 -0.46 -0.12 0.06 -0.04 1.90 1.34 2gsqA1 ARG 197 HB3 -0.64 0.22 0.17 -0.04 1.80 1.51 2gsqA1 ARG 197 HG2 -0.06 0.28 -0.26 -0.04 1.67 1.60 2gsqA1 ARG 197 HG3 -0.03 -0.17 -0.04 -0.04 1.67 1.38 2gsqA1 ARG 197 HD2 -0.28 0.02 0.05 -0.04 3.22 2.98 2gsqA1 ARG 197 HD3 -0.06 0.07 -0.07 -0.04 3.22 3.12 2gsqA1 PRO 198 HA -0.02 0.06 0.35 -0.51 4.44 4.32 2gsqA1 PRO 198 HB2 0.01 -0.04 -0.21 -0.04 2.28 1.99 2gsqA1 PRO 198 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 2gsqA1 PRO 198 HG2 0.04 -0.04 -0.01 -0.04 2.03 1.98 2gsqA1 PRO 198 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2gsqA1 PRO 198 HD2 0.02 0.04 0.12 -0.04 3.68 3.82 2gsqA1 PRO 198 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2gsqA1 VAL 199 H -0.01 0.12 0.11 -0.55 8.24 7.91 2gsqA1 VAL 199 HA 0.00 0.12 0.66 -0.75 4.13 4.17 2gsqA1 VAL 199 HB -0.01 -0.07 0.19 -0.04 2.12 2.19 2gsqA1 VAL 199 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2gsqA1 VAL 199 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 2gsqA1 ARG 200 H 0.01 0.30 0.13 -0.55 8.46 8.35 2gsqA1 ARG 200 HA -0.08 0.10 0.69 -0.75 4.34 4.29 2gsqA1 ARG 200 HB2 0.01 0.11 -0.22 -0.04 1.90 1.75 2gsqA1 ARG 200 HB3 -0.02 -0.05 -0.13 -0.04 1.80 1.57 2gsqA1 ARG 200 HG2 -0.02 -0.14 -0.06 -0.04 1.67 1.41 2gsqA1 ARG 200 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.56 2gsqA1 ARG 200 HD2 -0.02 0.06 -0.14 -0.04 3.22 3.09 2gsqA1 ARG 200 HD3 -0.01 0.04 -0.32 -0.04 3.22 2.89 2gsqA1 ASP 201 H -0.30 0.11 0.14 -0.55 8.40 7.80 2gsqA1 ASP 201 HA -0.02 0.19 0.56 -0.75 4.63 4.60 2gsqA1 ASP 201 HB2 -0.51 -0.04 0.15 -0.04 2.71 2.26 2gsqA1 ASP 201 HB3 0.02 0.03 0.03 -0.04 2.70 2.73 2gsqA1 PHE 202 H -0.49 0.24 -0.03 -0.55 8.34 7.50 2gsqA1 PHE 202 HA 0.10 0.22 0.40 -0.75 4.62 4.58 2gsqA1 PHE 202 HB2 0.09 -0.04 0.06 -0.04 3.15 3.21 2gsqA1 PHE 202 HB3 0.06 0.20 -0.03 -0.04 3.06 3.25 2gsqA1 PHE 202 HD2 0.06 0.03 -0.15 -0.04 7.28 7.19 2gsqA1 PHE 202 HE2 0.04 0.04 -0.02 -0.04 7.38 7.39 2gsqA1 PHE 202 HZ 0.03 0.04 0.00 -0.04 7.32 7.35