============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 21.341 -5.029 1.757 -99.200 -91.000 TYR 12 0.840 22.398 5.818 2.573 -99.200 -91.000 PHE 14 1.000 27.753 6.186 1.315 -99.200 -91.000 HIS 15 0.900 27.430 0.969 -4.772 -99.200 -91.000 PHE 28 1.000 22.420 1.905 -4.180 -99.200 -91.000 TRP 35 1.040 16.696 -20.811 -11.219 -99.200 -91.000 TRP6 35 1.020 16.803 -18.475 -11.572 -99.200 -91.000 TYR 53 0.840 16.488 -17.972 4.832 -99.200 -91.000 PHE 57 1.000 20.293 -9.473 4.637 -99.200 -91.000 PHE 87 1.000 26.993 -18.873 -0.681 -99.200 -91.000 HIS 88 0.900 31.288 -26.147 -7.532 -99.200 -91.000 TYR 111 0.840 11.931 -1.177 -9.628 -99.200 -91.000 PHE 117 1.000 19.521 -16.906 -15.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqlG1 GLY 1 HA2 0.11 -0.09 0.16 -0.51 4.01 3.69 1sqlG1 GLY 1 HA3 0.21 -0.04 0.14 -0.51 4.01 3.81 1sqlG1 ASP 2 H 0.08 -0.05 0.10 -0.55 8.40 7.99 1sqlG1 ASP 2 HA -0.00 0.10 0.51 -0.75 4.63 4.48 1sqlG1 ASP 2 HB2 0.02 0.24 0.29 -0.04 2.71 3.21 1sqlG1 ASP 2 HB3 -0.01 0.01 0.19 -0.04 2.70 2.85 1sqlG1 LYS 3 H -0.10 0.18 0.24 -0.55 8.42 8.20 1sqlG1 LYS 3 HA -0.18 0.17 0.78 -0.75 4.32 4.34 1sqlG1 LYS 3 HB2 -0.53 -0.01 -0.14 -0.04 1.87 1.15 1sqlG1 LYS 3 HB3 -0.93 0.03 -0.16 -0.04 1.79 0.69 1sqlG1 LYS 3 HG2 -0.27 0.09 -0.41 -0.04 1.46 0.82 1sqlG1 LYS 3 HG3 -0.27 -0.07 -0.07 -0.04 1.46 1.01 1sqlG1 LYS 3 HD2 -1.41 0.01 -0.18 -0.04 1.69 0.07 1sqlG1 LYS 3 HD3 -0.23 0.04 -0.10 -0.04 1.68 1.35 1sqlG1 LYS 3 HE2 -0.31 -0.03 -0.11 -0.04 2.99 2.50 1sqlG1 LYS 3 HE3 -0.73 -0.03 -0.14 -0.04 2.99 2.05 1sqlG1 LEU 4 H -0.15 0.64 0.37 -0.55 8.37 8.68 1sqlG1 LEU 4 HA -0.04 0.09 0.81 -0.75 4.35 4.45 1sqlG1 LEU 4 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.73 1sqlG1 LEU 4 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 1sqlG1 LEU 4 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 1sqlG1 LEU 4 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1sqlG1 LEU 4 HD23 0.05 -0.00 0.05 -0.04 0.89 0.95 1sqlG1 ILE 5 H -0.07 0.19 0.20 -0.55 8.25 8.02 1sqlG1 ILE 5 HA -0.10 0.31 1.19 -0.75 4.18 4.83 1sqlG1 ILE 5 HB -0.09 -0.02 0.12 -0.04 1.89 1.85 1sqlG1 ILE 5 HG12 -0.12 0.03 -0.27 -0.04 1.49 1.08 1sqlG1 ILE 5 HG13 -0.10 0.01 -0.07 -0.04 1.21 1.01 1sqlG1 ILE 5 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1sqlG1 ILE 5 HD13 -0.21 0.06 -0.17 -0.04 0.88 0.52 1sqlG1 LEU 6 H -0.04 0.69 0.28 -0.55 8.37 8.76 1sqlG1 LEU 6 HA -0.04 0.14 0.87 -0.75 4.35 4.57 1sqlG1 LEU 6 HB2 0.05 -0.04 0.22 -0.04 1.64 1.83 1sqlG1 LEU 6 HB3 0.10 0.03 0.05 -0.04 1.64 1.78 1sqlG1 LEU 6 HG 0.04 0.06 -0.09 -0.04 1.64 1.61 1sqlG1 LEU 6 HD13 0.03 -0.05 -0.26 -0.04 0.93 0.61 1sqlG1 LEU 6 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 1sqlG1 LYS 7 H -0.06 0.22 0.07 -0.55 8.42 8.10 1sqlG1 LYS 7 HA -0.03 0.14 1.22 -0.75 4.32 4.90 1sqlG1 LYS 7 HB2 -0.04 -0.00 -0.05 -0.04 1.87 1.74 1sqlG1 LYS 7 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 1sqlG1 LYS 7 HG2 -0.04 0.03 -0.20 -0.04 1.46 1.20 1sqlG1 LYS 7 HG3 -0.04 -0.03 -0.11 -0.04 1.46 1.24 1sqlG1 LYS 7 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1sqlG1 LYS 7 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.58 1sqlG1 LYS 7 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1sqlG1 LYS 7 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1sqlG1 GLY 8 H -0.04 0.11 0.12 -0.55 8.43 8.06 1sqlG1 GLY 8 HA2 -0.07 -0.01 0.25 -0.51 4.01 3.67 1sqlG1 GLY 8 HA3 -0.06 0.05 0.37 -0.51 4.01 3.86 1sqlG1 LEU 9 H -0.04 0.60 0.02 -0.55 8.37 8.40 1sqlG1 LEU 9 HA -0.14 0.07 0.50 -0.75 4.35 4.03 1sqlG1 LEU 9 HB2 -0.04 -0.08 0.11 -0.04 1.64 1.59 1sqlG1 LEU 9 HB3 -0.36 0.02 -0.04 -0.04 1.64 1.22 1sqlG1 LEU 9 HG 0.06 0.20 -0.08 -0.04 1.64 1.78 1sqlG1 LEU 9 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.04 1sqlG1 LEU 9 HD23 0.15 -0.00 -0.16 -0.04 0.89 0.84 1sqlG1 LYS 10 H -0.28 0.17 0.25 -0.55 8.42 8.01 1sqlG1 LYS 10 HA -0.12 0.37 1.05 -0.75 4.32 4.88 1sqlG1 LYS 10 HB2 -0.08 0.03 0.06 -0.04 1.87 1.85 1sqlG1 LYS 10 HB3 -0.09 -0.04 0.21 -0.04 1.79 1.83 1sqlG1 LYS 10 HG2 0.02 -0.03 -0.21 -0.04 1.46 1.20 1sqlG1 LYS 10 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1sqlG1 LYS 10 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1sqlG1 LYS 10 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1sqlG1 LYS 10 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.93 1sqlG1 LYS 10 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1sqlG1 PHE 11 H 0.12 0.51 0.31 -0.55 8.34 8.72 1sqlG1 PHE 11 HA 0.10 0.16 0.91 -0.75 4.62 5.03 1sqlG1 PHE 11 HB2 0.04 -0.04 -0.10 -0.04 3.15 3.00 1sqlG1 PHE 11 HB3 0.03 0.12 -0.12 -0.04 3.06 3.04 1sqlG1 PHE 11 HD2 0.00 0.02 -0.12 -0.04 7.28 7.15 1sqlG1 PHE 11 HE2 -0.17 -0.03 -0.14 -0.04 7.38 7.00 1sqlG1 PHE 11 HZ -0.96 -0.00 -0.09 -0.04 7.32 6.23 1sqlG1 TYR 12 H 0.34 0.17 0.15 -0.55 8.29 8.40 1sqlG1 TYR 12 HA 0.13 0.18 0.83 -0.75 4.56 4.96 1sqlG1 TYR 12 HB2 0.05 -0.07 0.05 -0.04 3.06 3.05 1sqlG1 TYR 12 HB3 0.04 0.01 0.13 -0.04 2.98 3.11 1sqlG1 TYR 12 HD2 -0.15 -0.05 -0.19 -0.04 7.15 6.72 1sqlG1 TYR 12 HE2 -0.40 0.02 -0.08 -0.04 6.85 6.34 1sqlG1 GLY 13 H -0.19 0.59 0.41 -0.55 8.43 8.69 1sqlG1 GLY 13 HA2 -0.12 0.25 0.84 -0.51 4.01 4.47 1sqlG1 GLY 13 HA3 -0.41 0.08 0.34 -0.51 4.01 3.51 1sqlG1 PHE 14 H -0.43 0.28 0.09 -0.55 8.34 7.73 1sqlG1 PHE 14 HA -0.05 0.17 1.02 -0.75 4.62 5.01 1sqlG1 PHE 14 HB2 -0.14 0.03 0.13 -0.04 3.15 3.14 1sqlG1 PHE 14 HB3 -0.04 0.11 0.20 -0.04 3.06 3.29 1sqlG1 PHE 14 HD2 0.00 -0.03 -0.34 -0.04 7.28 6.88 1sqlG1 PHE 14 HE2 0.14 0.06 -0.31 -0.04 7.38 7.23 1sqlG1 PHE 14 HZ 0.16 -0.05 -0.13 -0.04 7.32 7.26 1sqlG1 HIS 15 H -0.06 0.07 -0.11 -0.55 8.41 7.76 1sqlG1 HIS 15 HA 0.10 0.31 0.76 -0.75 4.63 5.05 1sqlG1 HIS 15 HB2 0.25 -0.05 -0.09 -0.04 3.26 3.33 1sqlG1 HIS 15 HB3 0.07 -0.06 -0.18 -0.04 3.20 2.99 1sqlG1 HIS 15 HD2 -1.45 -0.03 -0.03 -0.04 6.97 5.42 1sqlG1 HIS 15 HE1 -0.08 0.34 -0.21 -0.04 7.75 7.75 1sqlG1 GLY 16 H 0.17 0.47 0.27 -0.55 8.43 8.79 1sqlG1 GLY 16 HA2 0.11 -0.06 0.38 -0.51 4.01 3.93 1sqlG1 GLY 16 HA3 0.09 0.05 0.47 -0.51 4.01 4.12 1sqlG1 ALA 17 H 0.05 0.07 0.20 -0.55 8.40 8.17 1sqlG1 ALA 17 HA 0.05 0.12 0.65 -0.75 4.34 4.40 1sqlG1 ALA 17 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1sqlG1 ILE 18 H 0.04 0.04 -0.01 -0.55 8.25 7.76 1sqlG1 ILE 18 HA 0.03 0.14 0.62 -0.75 4.18 4.21 1sqlG1 ILE 18 HB 0.03 -0.06 0.10 -0.04 1.89 1.91 1sqlG1 ILE 18 HG12 0.02 -0.08 0.08 -0.04 1.49 1.47 1sqlG1 ILE 18 HG13 0.01 0.07 0.02 -0.04 1.21 1.27 1sqlG1 ILE 18 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.86 1sqlG1 ILE 18 HD13 0.02 0.03 -0.05 -0.04 0.88 0.84 1sqlG1 ALA 19 H 0.03 0.19 0.16 -0.55 8.40 8.23 1sqlG1 ALA 19 HA 0.04 0.14 0.27 -0.75 4.34 4.03 1sqlG1 ALA 19 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1sqlG1 GLU 20 H 0.03 0.04 -0.26 -0.55 8.60 7.87 1sqlG1 GLU 20 HA 0.04 0.10 0.33 -0.75 4.29 4.01 1sqlG1 GLU 20 HB2 0.03 -0.05 0.01 -0.04 2.09 2.03 1sqlG1 GLU 20 HB3 0.04 0.06 -0.03 -0.04 1.99 2.02 1sqlG1 GLU 20 HG2 0.02 0.04 0.00 -0.04 2.34 2.37 1sqlG1 GLU 20 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1sqlG1 GLU 21 H 0.04 0.38 -0.32 -0.55 8.60 8.16 1sqlG1 GLU 21 HA 0.04 0.06 0.43 -0.75 4.29 4.08 1sqlG1 GLU 21 HB2 0.06 0.14 -0.05 -0.04 2.09 2.19 1sqlG1 GLU 21 HB3 0.05 0.16 -0.10 -0.04 1.99 2.06 1sqlG1 GLU 21 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1sqlG1 GLU 21 HG3 0.02 -0.11 0.05 -0.04 2.34 2.27 1sqlG1 ARG 22 H 0.08 0.37 -0.31 -0.55 8.46 8.05 1sqlG1 ARG 22 HA 0.17 0.39 0.51 -0.75 4.34 4.66 1sqlG1 ARG 22 HB2 0.07 0.01 0.06 -0.04 1.90 1.99 1sqlG1 ARG 22 HB3 0.06 -0.05 -0.00 -0.04 1.80 1.76 1sqlG1 ARG 22 HG2 0.07 -0.06 0.05 -0.04 1.67 1.68 1sqlG1 ARG 22 HG3 0.11 0.35 0.13 -0.04 1.67 2.22 1sqlG1 ARG 22 HD2 0.08 -0.09 -0.28 -0.04 3.22 2.89 1sqlG1 ARG 22 HD3 0.08 0.21 -0.07 -0.04 3.22 3.39 1sqlG1 THR 23 H 0.12 0.18 -0.35 -0.55 8.28 7.68 1sqlG1 THR 23 HA 0.06 0.25 0.98 -0.75 4.39 4.93 1sqlG1 THR 23 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 1sqlG1 THR 23 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1sqlG1 LEU 24 H 0.19 0.10 -0.02 -0.55 8.37 8.09 1sqlG1 LEU 24 HA 0.21 0.12 0.88 -0.75 4.35 4.81 1sqlG1 LEU 24 HB2 0.09 -0.06 0.08 -0.04 1.64 1.71 1sqlG1 LEU 24 HB3 0.08 0.01 0.15 -0.04 1.64 1.84 1sqlG1 LEU 24 HG 0.10 0.11 -0.07 -0.04 1.64 1.75 1sqlG1 LEU 24 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 1sqlG1 LEU 24 HD23 0.04 -0.04 -0.01 -0.04 0.89 0.85 1sqlG1 GLY 25 H 0.13 0.27 0.15 -0.55 8.43 8.43 1sqlG1 GLY 25 HA2 -0.40 0.10 0.59 -0.51 4.01 3.78 1sqlG1 GLY 25 HA3 -0.79 0.08 0.50 -0.51 4.01 3.28 1sqlG1 GLN 26 H -1.05 0.61 0.45 -0.55 8.47 7.93 1sqlG1 GLN 26 HA -0.38 0.04 0.49 -0.75 4.36 3.75 1sqlG1 GLN 26 HB2 -0.28 -0.09 0.24 -0.04 2.15 1.98 1sqlG1 GLN 26 HB3 -0.22 0.17 -0.02 -0.04 2.02 1.91 1sqlG1 GLN 26 HG2 -0.35 -0.02 -0.15 -0.04 2.40 1.84 1sqlG1 GLN 26 HG3 -0.84 0.12 -0.26 -0.04 2.39 1.36 1sqlG1 GLN 26 HE21 -0.08 -0.18 0.06 -0.04 6.97 6.73 1sqlG1 GLN 26 HE22 -0.08 0.15 -0.03 -0.04 7.69 7.69 1sqlG1 MET 27 H -0.24 0.10 0.22 -0.55 8.47 8.00 1sqlG1 MET 27 HA -0.05 0.20 0.81 -0.75 4.52 4.74 1sqlG1 MET 27 HB2 -0.08 -0.06 0.13 -0.04 2.15 2.11 1sqlG1 MET 27 HB3 -0.01 0.06 0.03 -0.04 2.03 2.07 1sqlG1 MET 27 HG2 0.11 -0.04 0.00 -0.04 2.63 2.66 1sqlG1 MET 27 HG3 0.06 0.00 0.00 -0.04 2.56 2.58 1sqlG1 MET 27 HE3 0.16 0.00 -0.05 -0.04 2.10 2.17 1sqlG1 PHE 28 H 0.23 0.56 0.46 -0.55 8.34 9.04 1sqlG1 PHE 28 HA -0.02 0.24 1.09 -0.75 4.62 5.19 1sqlG1 PHE 28 HB2 0.09 0.02 0.09 -0.04 3.15 3.31 1sqlG1 PHE 28 HB3 0.05 -0.05 0.09 -0.04 3.06 3.11 1sqlG1 PHE 28 HD2 -0.03 0.04 -0.02 -0.04 7.28 7.23 1sqlG1 PHE 28 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 1sqlG1 PHE 28 HZ -0.00 0.05 -0.06 -0.04 7.32 7.27 1sqlG1 LEU 29 H 0.07 0.61 0.41 -0.55 8.37 8.92 1sqlG1 LEU 29 HA -0.02 0.33 0.92 -0.75 4.35 4.82 1sqlG1 LEU 29 HB2 -0.13 -0.05 0.02 -0.04 1.64 1.44 1sqlG1 LEU 29 HB3 -0.16 -0.05 -0.14 -0.04 1.64 1.26 1sqlG1 LEU 29 HG -0.08 0.04 -0.10 -0.04 1.64 1.46 1sqlG1 LEU 29 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.57 1sqlG1 LEU 29 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.57 1sqlG1 VAL 30 H -0.02 0.46 0.22 -0.55 8.24 8.34 1sqlG1 VAL 30 HA 0.03 0.41 1.28 -0.75 4.13 5.10 1sqlG1 VAL 30 HB 0.13 -0.05 0.06 -0.04 2.12 2.22 1sqlG1 VAL 30 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.79 1sqlG1 VAL 30 HG23 0.18 0.01 -0.26 -0.04 0.95 0.84 1sqlG1 ASP 31 H 0.01 0.68 0.42 -0.55 8.40 8.97 1sqlG1 ASP 31 HA -0.00 0.24 1.12 -0.75 4.63 5.24 1sqlG1 ASP 31 HB2 0.00 -0.03 0.19 -0.04 2.71 2.83 1sqlG1 ASP 31 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 1sqlG1 ILE 32 H 0.01 0.66 0.36 -0.55 8.25 8.74 1sqlG1 ILE 32 HA 0.06 0.39 1.12 -0.75 4.18 4.99 1sqlG1 ILE 32 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 1sqlG1 ILE 32 HG12 0.07 0.04 -0.06 -0.04 1.49 1.49 1sqlG1 ILE 32 HG13 0.06 -0.10 -0.62 -0.04 1.21 0.51 1sqlG1 ILE 32 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 1sqlG1 ILE 32 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 1sqlG1 ASP 33 H 0.06 0.65 0.33 -0.55 8.40 8.89 1sqlG1 ASP 33 HA -0.20 0.27 1.05 -0.75 4.63 5.00 1sqlG1 ASP 33 HB2 -0.09 -0.07 0.20 -0.04 2.71 2.71 1sqlG1 ASP 33 HB3 -0.80 0.05 -0.01 -0.04 2.70 1.90 1sqlG1 ALA 34 H -0.17 0.63 0.26 -0.55 8.40 8.58 1sqlG1 ALA 34 HA 0.15 0.25 1.18 -0.75 4.34 5.17 1sqlG1 ALA 34 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1sqlG1 TRP 35 H 0.56 0.69 0.34 -0.55 7.97 9.01 1sqlG1 TRP 35 HA 0.05 0.26 0.79 -0.75 4.62 4.96 1sqlG1 TRP 35 HB2 0.10 -0.06 0.26 -0.04 3.23 3.49 1sqlG1 TRP 35 HB3 0.07 -0.01 0.04 -0.04 3.23 3.29 1sqlG1 TRP 35 HD1 0.05 0.06 -0.10 -0.04 7.22 7.19 1sqlG1 TRP 35 HE1 0.02 0.07 -0.08 -0.04 10.20 10.17 1sqlG1 TRP 35 HE3 0.21 0.16 -0.33 -0.04 7.59 7.60 1sqlG1 TRP 35 HZ2 -0.05 0.01 -0.09 -0.04 7.44 7.27 1sqlG1 TRP 35 HZ3 0.33 -0.09 -0.09 -0.04 7.13 7.24 1sqlG1 TRP 35 HH2 -0.02 -0.03 -0.08 -0.04 7.19 7.02 1sqlG1 VAL 36 H 0.08 0.61 0.23 -0.55 8.24 8.62 1sqlG1 VAL 36 HA 0.11 0.14 0.63 -0.75 4.13 4.25 1sqlG1 VAL 36 HB 0.03 0.04 -0.21 -0.04 2.12 1.94 1sqlG1 VAL 36 HG13 0.07 0.11 -0.15 -0.04 0.97 0.95 1sqlG1 VAL 36 HG23 0.01 -0.03 -0.31 -0.04 0.95 0.57 1sqlG1 SER 37 H 0.05 0.24 0.17 -0.55 8.46 8.38 1sqlG1 SER 37 HA 0.04 -0.01 0.64 -0.75 4.49 4.41 1sqlG1 SER 37 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 1sqlG1 SER 37 HB3 0.03 0.06 0.20 -0.04 3.93 4.17 1sqlG1 LEU 38 H 0.02 0.13 0.27 -0.55 8.37 8.25 1sqlG1 LEU 38 HA 0.00 0.25 0.86 -0.75 4.35 4.71 1sqlG1 LEU 38 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1sqlG1 LEU 38 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.69 1sqlG1 LEU 38 HG -0.00 0.19 -0.16 -0.04 1.64 1.63 1sqlG1 LEU 38 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1sqlG1 LEU 38 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1sqlG1 LYS 39 H 0.01 0.07 0.01 -0.55 8.42 7.96 1sqlG1 LYS 39 HA 0.01 0.11 0.34 -0.75 4.32 4.03 1sqlG1 LYS 39 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1sqlG1 LYS 39 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 1sqlG1 LYS 39 HG2 0.01 0.03 -0.09 -0.04 1.46 1.36 1sqlG1 LYS 39 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1sqlG1 LYS 39 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1sqlG1 LYS 39 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1sqlG1 LYS 39 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1sqlG1 LYS 39 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1sqlG1 LYS 40 H 0.01 0.13 -0.18 -0.55 8.42 7.82 1sqlG1 LYS 40 HA 0.00 0.09 0.37 -0.75 4.32 4.04 1sqlG1 LYS 40 HB2 0.00 0.01 0.09 -0.04 1.87 1.94 1sqlG1 LYS 40 HB3 0.00 0.08 0.10 -0.04 1.79 1.93 1sqlG1 LYS 40 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.19 1sqlG1 LYS 40 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1sqlG1 LYS 40 HD2 0.00 0.08 0.02 -0.04 1.69 1.76 1sqlG1 LYS 40 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1sqlG1 LYS 40 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1sqlG1 LYS 40 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1sqlG1 ALA 41 H -0.00 0.20 -0.23 -0.55 8.40 7.82 1sqlG1 ALA 41 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1sqlG1 ALA 41 HB3 -0.01 0.05 -0.18 -0.04 1.41 1.23 1sqlG1 GLY 42 H -0.00 0.53 -0.17 -0.55 8.43 8.24 1sqlG1 GLY 42 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 1sqlG1 GLY 42 HA3 0.00 0.02 0.30 -0.51 4.01 3.81 1sqlG1 GLU 43 H 0.00 0.36 -0.44 -0.55 8.60 7.97 1sqlG1 GLU 43 HA 0.00 0.16 0.87 -0.75 4.29 4.57 1sqlG1 GLU 43 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 1sqlG1 GLU 43 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1sqlG1 GLU 43 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1sqlG1 GLU 43 HG3 0.00 0.00 -0.08 -0.04 2.34 2.23 1sqlG1 SER 44 H -0.00 0.19 -0.00 -0.55 8.46 8.10 1sqlG1 SER 44 HA -0.00 0.21 0.88 -0.75 4.49 4.83 1sqlG1 SER 44 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1sqlG1 SER 44 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98 1sqlG1 ASP 45 H -0.00 0.62 0.13 -0.55 8.40 8.59 1sqlG1 ASP 45 HA -0.01 0.05 0.25 -0.75 4.63 4.17 1sqlG1 ASP 45 HB2 -0.00 0.04 -0.23 -0.04 2.71 2.48 1sqlG1 ASP 45 HB3 -0.00 0.14 0.10 -0.04 2.70 2.90 1sqlG1 ASN 46 H -0.01 0.09 -0.22 -0.55 8.53 7.85 1sqlG1 ASN 46 HA -0.01 0.16 0.78 -0.75 4.76 4.93 1sqlG1 ASN 46 HB2 -0.01 0.18 -0.08 -0.04 2.88 2.93 1sqlG1 ASN 46 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1sqlG1 ASN 46 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1sqlG1 ASN 46 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 1sqlG1 LEU 47 H -0.02 0.26 0.12 -0.55 8.37 8.18 1sqlG1 LEU 47 HA -0.05 0.05 0.26 -0.75 4.35 3.86 1sqlG1 LEU 47 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 1sqlG1 LEU 47 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 1sqlG1 LEU 47 HG -0.07 0.03 -0.00 -0.04 1.64 1.56 1sqlG1 LEU 47 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1sqlG1 LEU 47 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.66 1sqlG1 GLU 48 H -0.01 0.06 -0.34 -0.55 8.60 7.76 1sqlG1 GLU 48 HA -0.00 0.12 0.43 -0.75 4.29 4.08 1sqlG1 GLU 48 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.02 1sqlG1 GLU 48 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1sqlG1 GLU 48 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 1sqlG1 GLU 48 HG3 -0.00 -0.10 0.01 -0.04 2.34 2.21 1sqlG1 ASP 49 H -0.01 0.47 -0.38 -0.55 8.40 7.94 1sqlG1 ASP 49 HA 0.00 0.14 0.59 -0.75 4.63 4.61 1sqlG1 ASP 49 HB2 -0.01 0.18 0.08 -0.04 2.71 2.92 1sqlG1 ASP 49 HB3 -0.00 -0.16 -0.01 -0.04 2.70 2.49 1sqlG1 THR 50 H -0.02 0.45 -0.33 -0.55 8.28 7.82 1sqlG1 THR 50 HA -0.02 0.19 0.73 -0.75 4.39 4.54 1sqlG1 THR 50 HB -0.02 -0.05 -0.12 -0.04 4.32 4.09 1sqlG1 THR 50 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.92 1sqlG1 ILE 51 H -0.07 0.19 0.07 -0.55 8.25 7.89 1sqlG1 ILE 51 HA -0.10 0.19 0.89 -0.75 4.18 4.42 1sqlG1 ILE 51 HB -0.13 0.07 -0.04 -0.04 1.89 1.75 1sqlG1 ILE 51 HG12 -0.72 0.04 -0.12 -0.04 1.49 0.65 1sqlG1 ILE 51 HG13 -0.36 -0.07 -0.43 -0.04 1.21 0.31 1sqlG1 ILE 51 HG23 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1sqlG1 ILE 51 HD13 -0.76 -0.04 -0.05 -0.04 0.88 -0.00 1sqlG1 SER 52 H -0.13 0.21 0.09 -0.55 8.46 8.09 1sqlG1 SER 52 HA -0.29 0.09 0.47 -0.75 4.49 4.00 1sqlG1 SER 52 HB2 -0.12 0.15 0.13 -0.04 3.95 4.07 1sqlG1 SER 52 HB3 -0.09 -0.03 0.19 -0.04 3.93 3.96 1sqlG1 TYR 53 H -0.58 0.23 0.24 -0.55 8.29 7.63 1sqlG1 TYR 53 HA -0.06 0.12 0.42 -0.75 4.56 4.28 1sqlG1 TYR 53 HB2 -0.01 0.04 0.11 -0.04 3.06 3.16 1sqlG1 TYR 53 HB3 -0.05 0.06 0.13 -0.04 2.98 3.08 1sqlG1 TYR 53 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 1sqlG1 TYR 53 HE2 -0.05 0.03 0.01 -0.04 6.85 6.80 1sqlG1 VAL 54 H -0.10 0.02 -0.41 -0.55 8.24 7.20 1sqlG1 VAL 54 HA 0.24 0.16 0.53 -0.75 4.13 4.30 1sqlG1 VAL 54 HB 0.04 0.02 0.06 -0.04 2.12 2.21 1sqlG1 VAL 54 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1sqlG1 VAL 54 HG23 0.10 0.03 -0.01 -0.04 0.95 1.02 1sqlG1 ASP 55 H 0.01 0.18 -0.15 -0.55 8.40 7.89 1sqlG1 ASP 55 HA 0.15 0.09 0.44 -0.75 4.63 4.56 1sqlG1 ASP 55 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 1sqlG1 ASP 55 HB3 0.33 0.06 0.02 -0.04 2.70 3.07 1sqlG1 ILE 56 H 0.00 0.27 -0.30 -0.55 8.25 7.67 1sqlG1 ILE 56 HA 0.16 0.12 0.41 -0.75 4.18 4.12 1sqlG1 ILE 56 HB 0.06 0.05 0.01 -0.04 1.89 1.97 1sqlG1 ILE 56 HG12 -0.43 0.04 -0.09 -0.04 1.49 0.97 1sqlG1 ILE 56 HG13 -0.34 0.10 -0.07 -0.04 1.21 0.86 1sqlG1 ILE 56 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1sqlG1 ILE 56 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.56 1sqlG1 PHE 57 H 0.29 0.38 -0.29 -0.55 8.34 8.16 1sqlG1 PHE 57 HA 0.14 0.02 0.39 -0.75 4.62 4.42 1sqlG1 PHE 57 HB2 0.11 0.05 0.15 -0.04 3.15 3.41 1sqlG1 PHE 57 HB3 0.12 0.05 0.24 -0.04 3.06 3.43 1sqlG1 PHE 57 HD2 0.11 0.01 -0.05 -0.04 7.28 7.31 1sqlG1 PHE 57 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 1sqlG1 PHE 57 HZ 0.19 0.04 -0.02 -0.04 7.32 7.49 1sqlG1 SER 58 H 0.27 0.65 -0.12 -0.55 8.46 8.72 1sqlG1 SER 58 HA -0.03 0.00 0.34 -0.75 4.49 4.05 1sqlG1 SER 58 HB2 0.19 0.01 0.10 -0.04 3.95 4.22 1sqlG1 SER 58 HB3 0.13 0.05 0.14 -0.04 3.93 4.22 1sqlG1 LEU 59 H 0.09 0.46 -0.37 -0.55 8.37 8.00 1sqlG1 LEU 59 HA -0.01 0.01 0.36 -0.75 4.35 3.95 1sqlG1 LEU 59 HB2 0.15 0.07 0.09 -0.04 1.64 1.90 1sqlG1 LEU 59 HB3 0.12 0.12 0.10 -0.04 1.64 1.94 1sqlG1 LEU 59 HG 0.01 -0.03 -0.06 -0.04 1.64 1.51 1sqlG1 LEU 59 HD13 0.14 -0.01 -0.23 -0.04 0.93 0.79 1sqlG1 LEU 59 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 1sqlG1 ALA 60 H -0.05 0.47 -0.26 -0.55 8.40 8.01 1sqlG1 ALA 60 HA -0.09 -0.02 0.36 -0.75 4.34 3.83 1sqlG1 ALA 60 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1sqlG1 LYS 61 H -0.48 0.61 -0.13 -0.55 8.42 7.86 1sqlG1 LYS 61 HA -1.79 -0.02 0.32 -0.75 4.32 2.09 1sqlG1 LYS 61 HB2 -0.75 -0.01 0.04 -0.04 1.87 1.11 1sqlG1 LYS 61 HB3 -0.36 0.11 0.14 -0.04 1.79 1.64 1sqlG1 LYS 61 HG2 -0.27 0.03 -0.26 -0.04 1.46 0.92 1sqlG1 LYS 61 HG3 -0.35 -0.03 -0.02 -0.04 1.46 1.02 1sqlG1 LYS 61 HD2 0.13 -0.03 -0.03 -0.04 1.69 1.72 1sqlG1 LYS 61 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1sqlG1 LYS 61 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 1sqlG1 LYS 61 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1sqlG1 GLU 62 H -0.22 0.59 -0.11 -0.55 8.60 8.32 1sqlG1 GLU 62 HA -0.12 0.01 0.26 -0.75 4.29 3.68 1sqlG1 GLU 62 HB2 -0.09 0.11 0.11 -0.04 2.09 2.18 1sqlG1 GLU 62 HB3 -0.07 -0.04 -0.06 -0.04 1.99 1.78 1sqlG1 GLU 62 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 1sqlG1 GLU 62 HG3 -0.07 0.07 0.04 -0.04 2.34 2.34 1sqlG1 ILE 63 H -0.16 0.43 -0.31 -0.55 8.25 7.66 1sqlG1 ILE 63 HA -0.08 0.01 0.44 -0.75 4.18 3.80 1sqlG1 ILE 63 HB -0.12 0.08 0.12 -0.04 1.89 1.93 1sqlG1 ILE 63 HG12 -0.08 0.23 0.04 -0.04 1.49 1.64 1sqlG1 ILE 63 HG13 -0.06 -0.06 -0.13 -0.04 1.21 0.92 1sqlG1 ILE 63 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.60 1sqlG1 ILE 63 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.68 1sqlG1 VAL 64 H -0.26 0.65 0.01 -0.55 8.24 8.10 1sqlG1 VAL 64 HA -0.11 -0.07 0.27 -0.75 4.13 3.47 1sqlG1 VAL 64 HB -0.41 0.06 -0.02 -0.04 2.12 1.71 1sqlG1 VAL 64 HG13 -0.16 -0.03 -0.17 -0.04 0.97 0.57 1sqlG1 VAL 64 HG23 -0.09 0.07 -0.03 -0.04 0.95 0.85 1sqlG1 GLU 65 H -0.20 0.59 -0.25 -0.55 8.60 8.19 1sqlG1 GLU 65 HA -0.00 0.12 0.72 -0.75 4.29 4.37 1sqlG1 GLU 65 HB2 -0.06 0.00 -0.03 -0.04 2.09 1.96 1sqlG1 GLU 65 HB3 0.04 -0.05 0.17 -0.04 1.99 2.11 1sqlG1 GLU 65 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 1sqlG1 GLU 65 HG3 -0.30 0.17 0.04 -0.04 2.34 2.20 1sqlG1 GLY 66 H -0.02 0.34 -0.65 -0.55 8.43 7.55 1sqlG1 GLY 66 HA2 -0.01 -0.01 0.42 -0.51 4.01 3.90 1sqlG1 GLY 66 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 1sqlG1 SER 67 H 0.01 0.01 0.11 -0.55 8.46 8.05 1sqlG1 SER 67 HA 0.00 0.09 0.39 -0.75 4.49 4.22 1sqlG1 SER 67 HB2 0.02 -0.07 0.04 -0.04 3.95 3.89 1sqlG1 SER 67 HB3 0.01 0.06 0.01 -0.04 3.93 3.98 1sqlG1 PRO 68 HA 0.13 -0.02 0.42 -0.51 4.44 4.46 1sqlG1 PRO 68 HB2 0.08 -0.01 0.06 -0.04 2.28 2.37 1sqlG1 PRO 68 HB3 0.06 0.17 0.15 -0.04 2.02 2.36 1sqlG1 PRO 68 HG2 0.01 -0.09 0.15 -0.04 2.03 2.07 1sqlG1 PRO 68 HG3 -0.02 0.14 0.16 -0.04 2.03 2.26 1sqlG1 PRO 68 HD2 -0.02 -0.02 0.24 -0.04 3.68 3.84 1sqlG1 PRO 68 HD3 -0.03 0.23 0.18 -0.04 3.65 3.98 1sqlG1 ARG 69 H 0.63 0.11 0.16 -0.55 8.46 8.80 1sqlG1 ARG 69 HA 0.07 0.18 0.77 -0.75 4.34 4.61 1sqlG1 ARG 69 HB2 -0.06 -0.03 -0.04 -0.04 1.90 1.73 1sqlG1 ARG 69 HB3 -0.00 -0.18 0.10 -0.04 1.80 1.68 1sqlG1 ARG 69 HG2 0.01 0.24 -0.13 -0.04 1.67 1.76 1sqlG1 ARG 69 HG3 -0.07 -0.08 -0.12 -0.04 1.67 1.36 1sqlG1 ARG 69 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.04 1sqlG1 ARG 69 HD3 0.04 0.21 -0.36 -0.04 3.22 3.07 1sqlG1 ASN 70 H 0.04 0.09 0.13 -0.55 8.53 8.25 1sqlG1 ASN 70 HA 0.08 0.44 0.56 -0.75 4.76 5.09 1sqlG1 ASN 70 HB2 0.03 -0.09 0.10 -0.04 2.88 2.88 1sqlG1 ASN 70 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.72 1sqlG1 ASN 70 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1sqlG1 ASN 70 HD22 0.02 -0.05 0.04 -0.04 7.74 7.70 1sqlG1 LEU 71 H 0.02 0.06 0.03 -0.55 8.37 7.94 1sqlG1 LEU 71 HA 0.06 0.31 1.01 -0.75 4.35 4.97 1sqlG1 LEU 71 HB2 0.01 -0.17 0.03 -0.04 1.64 1.46 1sqlG1 LEU 71 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1sqlG1 LEU 71 HG 0.02 -0.05 -0.06 -0.04 1.64 1.52 1sqlG1 LEU 71 HD13 0.02 0.03 -0.01 -0.04 0.93 0.92 1sqlG1 LEU 71 HD23 0.03 0.07 -0.21 -0.04 0.89 0.74 1sqlG1 LEU 72 H 0.06 0.25 0.12 -0.55 8.37 8.25 1sqlG1 LEU 72 HA 0.02 0.15 0.36 -0.75 4.35 4.12 1sqlG1 LEU 72 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 1sqlG1 LEU 72 HB3 0.08 0.05 0.02 -0.04 1.64 1.75 1sqlG1 LEU 72 HG 0.10 -0.03 0.04 -0.04 1.64 1.71 1sqlG1 LEU 72 HD13 0.09 0.03 -0.04 -0.04 0.93 0.97 1sqlG1 LEU 72 HD23 0.29 0.02 -0.14 -0.04 0.89 1.03 1sqlG1 GLU 73 H 0.02 0.07 -0.23 -0.55 8.60 7.91 1sqlG1 GLU 73 HA 0.01 0.08 0.33 -0.75 4.29 3.96 1sqlG1 GLU 73 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1sqlG1 GLU 73 HB3 0.01 0.09 -0.07 -0.04 1.99 1.98 1sqlG1 GLU 73 HG2 0.02 0.08 0.00 -0.04 2.34 2.41 1sqlG1 GLU 73 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 1sqlG1 THR 74 H -0.02 0.08 -0.33 -0.55 8.28 7.46 1sqlG1 THR 74 HA -0.03 0.09 0.40 -0.75 4.39 4.11 1sqlG1 THR 74 HB -0.05 0.11 0.10 -0.04 4.32 4.44 1sqlG1 THR 74 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.08 1sqlG1 VAL 75 H -0.12 0.32 -0.16 -0.55 8.24 7.74 1sqlG1 VAL 75 HA -0.17 0.10 0.33 -0.75 4.13 3.64 1sqlG1 VAL 75 HB -0.21 -0.01 0.09 -0.04 2.12 1.95 1sqlG1 VAL 75 HG13 -0.30 0.02 -0.17 -0.04 0.97 0.48 1sqlG1 VAL 75 HG23 -0.71 0.06 -0.05 -0.04 0.95 0.20 1sqlG1 ALA 76 H -0.04 0.70 -0.07 -0.55 8.40 8.43 1sqlG1 ALA 76 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1sqlG1 ALA 76 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1sqlG1 GLU 77 H -0.02 0.50 -0.26 -0.55 8.60 8.27 1sqlG1 GLU 77 HA -0.00 -0.02 0.38 -0.75 4.29 3.89 1sqlG1 GLU 77 HB2 -0.01 0.18 0.16 -0.04 2.09 2.38 1sqlG1 GLU 77 HB3 -0.02 0.10 0.07 -0.04 1.99 2.11 1sqlG1 GLU 77 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1sqlG1 GLU 77 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.23 1sqlG1 LEU 78 H -0.04 0.50 -0.24 -0.55 8.37 8.04 1sqlG1 LEU 78 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 1sqlG1 LEU 78 HB2 -0.07 0.15 0.22 -0.04 1.64 1.90 1sqlG1 LEU 78 HB3 -0.06 0.00 -0.04 -0.04 1.64 1.51 1sqlG1 LEU 78 HG -0.04 -0.02 -0.00 -0.04 1.64 1.53 1sqlG1 LEU 78 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 1sqlG1 LEU 78 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.70 1sqlG1 ILE 79 H -0.03 0.58 -0.11 -0.55 8.25 8.14 1sqlG1 ILE 79 HA -0.01 0.03 0.29 -0.75 4.18 3.72 1sqlG1 ILE 79 HB 0.01 0.12 0.11 -0.04 1.89 2.09 1sqlG1 ILE 79 HG12 -0.06 0.21 0.04 -0.04 1.49 1.64 1sqlG1 ILE 79 HG13 -0.03 -0.08 -0.08 -0.04 1.21 0.98 1sqlG1 ILE 79 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 1sqlG1 ILE 79 HD13 -0.06 -0.01 0.00 -0.04 0.88 0.77 1sqlG1 ALA 80 H 0.01 0.59 -0.21 -0.55 8.40 8.25 1sqlG1 ALA 80 HA 0.05 0.01 0.36 -0.75 4.34 4.00 1sqlG1 ALA 80 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1sqlG1 SER 81 H -0.01 0.78 0.04 -0.55 8.46 8.72 1sqlG1 SER 81 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 1sqlG1 SER 81 HB2 -0.02 -0.05 0.03 -0.04 3.95 3.86 1sqlG1 SER 81 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 1sqlG1 LYS 82 H -0.01 0.67 -0.20 -0.55 8.42 8.32 1sqlG1 LYS 82 HA -0.04 -0.00 0.41 -0.75 4.32 3.93 1sqlG1 LYS 82 HB2 -0.02 0.52 0.16 -0.04 1.87 2.49 1sqlG1 LYS 82 HB3 -0.01 -0.03 -0.10 -0.04 1.79 1.60 1sqlG1 LYS 82 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 1sqlG1 LYS 82 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.32 1sqlG1 LYS 82 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.51 1sqlG1 LYS 82 HD3 -0.03 0.08 0.03 -0.04 1.68 1.71 1sqlG1 LYS 82 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.86 1sqlG1 LYS 82 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1sqlG1 THR 83 H 0.04 0.53 -0.27 -0.55 8.28 8.04 1sqlG1 THR 83 HA 0.18 -0.03 0.36 -0.75 4.39 4.14 1sqlG1 THR 83 HB 0.11 0.13 0.14 -0.04 4.32 4.65 1sqlG1 THR 83 HG23 0.23 -0.03 -0.19 -0.04 1.22 1.19 1sqlG1 LEU 84 H 0.05 0.52 -0.15 -0.55 8.37 8.25 1sqlG1 LEU 84 HA 0.11 0.09 0.30 -0.75 4.35 4.10 1sqlG1 LEU 84 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1sqlG1 LEU 84 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1sqlG1 LEU 84 HG 0.05 0.08 -0.05 -0.04 1.64 1.68 1sqlG1 LEU 84 HD13 -0.03 -0.03 -0.29 -0.04 0.93 0.54 1sqlG1 LEU 84 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.63 1sqlG1 GLU 85 H -0.02 0.51 -0.26 -0.55 8.60 8.28 1sqlG1 GLU 85 HA -0.07 0.02 0.37 -0.75 4.29 3.86 1sqlG1 GLU 85 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 1sqlG1 GLU 85 HB3 -0.08 -0.07 -0.01 -0.04 1.99 1.79 1sqlG1 GLU 85 HG2 -0.06 -0.06 0.00 -0.04 2.34 2.18 1sqlG1 GLU 85 HG3 -0.04 -0.06 -0.00 -0.04 2.34 2.20 1sqlG1 LYS 86 H -0.16 0.59 -0.16 -0.55 8.42 8.13 1sqlG1 LYS 86 HA -0.28 0.03 0.45 -0.75 4.32 3.76 1sqlG1 LYS 86 HB2 -0.33 -0.00 0.08 -0.04 1.87 1.58 1sqlG1 LYS 86 HB3 -0.79 0.05 0.08 -0.04 1.79 1.08 1sqlG1 LYS 86 HG2 -1.63 -0.05 -0.15 -0.04 1.46 -0.42 1sqlG1 LYS 86 HG3 -0.46 -0.03 0.07 -0.04 1.46 1.00 1sqlG1 LYS 86 HD2 -0.22 0.01 -0.02 -0.04 1.69 1.41 1sqlG1 LYS 86 HD3 -0.32 -0.00 -0.06 -0.04 1.68 1.26 1sqlG1 LYS 86 HE2 -0.07 -0.06 -0.04 -0.04 2.99 2.79 1sqlG1 LYS 86 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.80 1sqlG1 PHE 87 H -0.06 0.57 -0.26 -0.55 8.34 8.03 1sqlG1 PHE 87 HA 0.05 0.09 0.94 -0.75 4.62 4.95 1sqlG1 PHE 87 HB2 0.05 0.10 0.16 -0.04 3.15 3.42 1sqlG1 PHE 87 HB3 0.05 -0.13 0.02 -0.04 3.06 2.96 1sqlG1 PHE 87 HD2 0.03 0.09 -0.01 -0.04 7.28 7.35 1sqlG1 PHE 87 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1sqlG1 PHE 87 HZ 0.03 -0.02 -0.22 -0.04 7.32 7.07 1sqlG1 HIS 88 H 0.19 0.19 0.02 -0.55 8.41 8.26 1sqlG1 HIS 88 HA 0.05 0.23 0.31 -0.75 4.63 4.46 1sqlG1 HIS 88 HB2 0.02 0.05 0.11 -0.04 3.26 3.40 1sqlG1 HIS 88 HB3 0.04 -0.06 0.02 -0.04 3.20 3.16 1sqlG1 HIS 88 HD2 0.03 0.09 0.14 -0.04 6.97 7.18 1sqlG1 HIS 88 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1sqlG1 GLN 89 H 0.16 0.01 -0.31 -0.55 8.47 7.78 1sqlG1 GLN 89 HA -0.01 0.10 0.46 -0.75 4.36 4.14 1sqlG1 GLN 89 HB2 0.05 -0.03 -0.11 -0.04 2.15 2.02 1sqlG1 GLN 89 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1sqlG1 GLN 89 HG2 0.05 0.05 -0.08 -0.04 2.40 2.38 1sqlG1 GLN 89 HG3 0.06 0.00 -0.02 -0.04 2.39 2.39 1sqlG1 GLN 89 HE21 0.26 -0.02 0.06 -0.04 6.97 7.24 1sqlG1 GLN 89 HE22 0.15 0.04 0.02 -0.04 7.69 7.86 1sqlG1 ILE 90 H 0.16 0.44 -0.28 -0.55 8.25 8.03 1sqlG1 ILE 90 HA 0.12 0.08 0.61 -0.75 4.18 4.23 1sqlG1 ILE 90 HB 0.17 0.20 0.07 -0.04 1.89 2.29 1sqlG1 ILE 90 HG12 0.07 -0.05 -0.13 -0.04 1.49 1.34 1sqlG1 ILE 90 HG13 0.15 -0.07 -0.04 -0.04 1.21 1.21 1sqlG1 ILE 90 HG23 0.16 -0.04 -0.17 -0.04 0.93 0.84 1sqlG1 ILE 90 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.86 1sqlG1 ASN 91 H 0.17 0.60 0.41 -0.55 8.53 9.16 1sqlG1 ASN 91 HA 0.07 0.15 0.70 -0.75 4.76 4.92 1sqlG1 ASN 91 HB2 0.18 -0.03 0.11 -0.04 2.88 3.09 1sqlG1 ASN 91 HB3 0.06 -0.05 0.08 -0.04 2.79 2.83 1sqlG1 ASN 91 HD21 0.07 -0.06 0.04 -0.04 7.03 7.04 1sqlG1 ASN 91 HD22 0.12 -0.04 -0.03 -0.04 7.74 7.75 1sqlG1 ALA 92 H 0.26 0.29 0.28 -0.55 8.40 8.69 1sqlG1 ALA 92 HA -0.05 0.19 0.77 -0.75 4.34 4.50 1sqlG1 ALA 92 HB3 -0.25 -0.00 -0.06 -0.04 1.41 1.06 1sqlG1 VAL 93 H -0.07 0.77 0.38 -0.55 8.24 8.78 1sqlG1 VAL 93 HA 0.50 0.30 1.08 -0.75 4.13 5.25 1sqlG1 VAL 93 HB 0.16 0.02 -0.14 -0.04 2.12 2.13 1sqlG1 VAL 93 HG13 0.06 0.02 0.03 -0.04 0.97 1.04 1sqlG1 VAL 93 HG23 0.14 -0.00 -0.19 -0.04 0.95 0.86 1sqlG1 ARG 94 H 0.46 0.64 0.39 -0.55 8.46 9.40 1sqlG1 ARG 94 HA 0.40 0.28 1.17 -0.75 4.34 5.44 1sqlG1 ARG 94 HB2 0.85 -0.01 0.03 -0.04 1.90 2.73 1sqlG1 ARG 94 HB3 0.39 -0.09 0.18 -0.04 1.80 2.24 1sqlG1 ARG 94 HG2 0.20 -0.05 -0.28 -0.04 1.67 1.50 1sqlG1 ARG 94 HG3 0.28 0.15 -0.08 -0.04 1.67 1.98 1sqlG1 ARG 94 HD2 0.23 0.00 -0.09 -0.04 3.22 3.33 1sqlG1 ARG 94 HD3 0.21 -0.03 -0.10 -0.04 3.22 3.26 1sqlG1 VAL 95 H 0.16 0.60 0.31 -0.55 8.24 8.75 1sqlG1 VAL 95 HA 0.09 0.34 1.17 -0.75 4.13 4.98 1sqlG1 VAL 95 HB 0.07 -0.08 0.10 -0.04 2.12 2.16 1sqlG1 VAL 95 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1sqlG1 VAL 95 HG23 0.08 0.01 -0.25 -0.04 0.95 0.76 1sqlG1 LYS 96 H 0.06 0.73 0.35 -0.55 8.42 9.00 1sqlG1 LYS 96 HA 0.06 0.27 1.09 -0.75 4.32 4.99 1sqlG1 LYS 96 HB2 0.01 -0.14 0.25 -0.04 1.87 1.94 1sqlG1 LYS 96 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1sqlG1 LYS 96 HG2 0.08 0.02 -0.14 -0.04 1.46 1.38 1sqlG1 LYS 96 HG3 0.06 0.01 -0.15 -0.04 1.46 1.34 1sqlG1 LYS 96 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1sqlG1 LYS 96 HD3 0.07 0.02 -0.07 -0.04 1.68 1.66 1sqlG1 LYS 96 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 1sqlG1 LYS 96 HE3 0.08 0.01 -0.11 -0.04 2.99 2.93 1sqlG1 LEU 97 H 0.05 0.33 0.22 -0.55 8.37 8.43 1sqlG1 LEU 97 HA 0.05 0.37 1.10 -0.75 4.35 5.12 1sqlG1 LEU 97 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1sqlG1 LEU 97 HB3 0.06 -0.12 0.14 -0.04 1.64 1.67 1sqlG1 LEU 97 HG 0.17 -0.02 -0.13 -0.04 1.64 1.63 1sqlG1 LEU 97 HD13 0.11 0.07 -0.00 -0.04 0.93 1.06 1sqlG1 LEU 97 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.80 1sqlG1 SER 98 H 0.04 0.67 0.43 -0.55 8.46 9.06 1sqlG1 SER 98 HA 0.08 0.15 1.13 -0.75 4.49 5.09 1sqlG1 SER 98 HB2 -0.29 -0.02 -0.15 -0.04 3.95 3.45 1sqlG1 SER 98 HB3 0.12 0.02 -0.22 -0.04 3.93 3.81 1sqlG1 LYS 99 H 0.06 0.72 0.34 -0.55 8.42 8.99 1sqlG1 LYS 99 HA -0.22 0.33 1.03 -0.75 4.32 4.70 1sqlG1 LYS 99 HB2 -0.05 -0.04 0.19 -0.04 1.87 1.93 1sqlG1 LYS 99 HB3 -0.16 0.03 -0.07 -0.04 1.79 1.55 1sqlG1 LYS 99 HG2 -0.66 0.19 0.02 -0.04 1.46 0.97 1sqlG1 LYS 99 HG3 -0.08 -0.12 -0.14 -0.04 1.46 1.09 1sqlG1 LYS 99 HD2 -0.03 -0.10 -0.00 -0.04 1.69 1.51 1sqlG1 LYS 99 HD3 -0.16 0.04 0.01 -0.04 1.68 1.53 1sqlG1 LYS 99 HE2 -0.23 0.15 -0.07 -0.04 2.99 2.79 1sqlG1 LYS 99 HE3 0.21 -0.13 -0.13 -0.04 2.99 2.90 1sqlG1 PRO 100 HA 0.10 0.17 0.73 -0.51 4.44 4.93 1sqlG1 PRO 100 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1sqlG1 PRO 100 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1sqlG1 PRO 100 HG2 -0.07 0.00 0.05 -0.04 2.03 1.98 1sqlG1 PRO 100 HG3 -0.04 0.03 -0.06 -0.04 2.03 1.91 1sqlG1 PRO 100 HD2 -0.17 0.40 0.19 -0.04 3.68 4.06 1sqlG1 PRO 100 HD3 -0.07 0.06 -0.09 -0.04 3.65 3.52 1sqlG1 ASN 101 H -0.10 0.16 -0.19 -0.55 8.53 7.86 1sqlG1 ASN 101 HA -0.03 0.24 0.90 -0.75 4.76 5.11 1sqlG1 ASN 101 HB2 -0.09 -0.03 0.19 -0.04 2.88 2.91 1sqlG1 ASN 101 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 1sqlG1 ASN 101 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 1sqlG1 ASN 101 HD22 -0.07 -0.06 0.06 -0.04 7.74 7.64 1sqlG1 VAL 102 H -0.03 0.24 -0.02 -0.55 8.24 7.88 1sqlG1 VAL 102 HA -0.05 0.09 0.70 -0.75 4.13 4.11 1sqlG1 VAL 102 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1sqlG1 VAL 102 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 1sqlG1 VAL 102 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 1sqlG1 ALA 103 H -0.04 0.13 0.19 -0.55 8.40 8.14 1sqlG1 ALA 103 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1sqlG1 ALA 103 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1sqlG1 LEU 104 H -0.01 0.16 0.12 -0.55 8.37 8.10 1sqlG1 LEU 104 HA -0.00 0.02 0.30 -0.75 4.35 3.91 1sqlG1 LEU 104 HB2 -0.00 0.28 0.10 -0.04 1.64 1.97 1sqlG1 LEU 104 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.70 1sqlG1 LEU 104 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 1sqlG1 LEU 104 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1sqlG1 LEU 104 HD23 0.00 -0.03 -0.24 -0.04 0.89 0.59 1sqlG1 ILE 105 H -0.01 0.42 -0.58 -0.55 8.25 7.53 1sqlG1 ILE 105 HA -0.01 -0.00 0.57 -0.75 4.18 3.99 1sqlG1 ILE 105 HB -0.01 0.16 0.15 -0.04 1.89 2.14 1sqlG1 ILE 105 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.36 1sqlG1 ILE 105 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.06 1sqlG1 ILE 105 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1sqlG1 ILE 105 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1sqlG1 LYS 106 H -0.01 0.14 0.16 -0.55 8.42 8.16 1sqlG1 LYS 106 HA -0.01 0.09 0.39 -0.75 4.32 4.04 1sqlG1 LYS 106 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.92 1sqlG1 LYS 106 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1sqlG1 LYS 106 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.42 1sqlG1 LYS 106 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 1sqlG1 LYS 106 HD2 -0.00 0.06 -0.13 -0.04 1.69 1.58 1sqlG1 LYS 106 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 1sqlG1 LYS 106 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1sqlG1 LYS 106 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 1sqlG1 SER 107 H -0.01 -0.02 -0.10 -0.55 8.46 7.79 1sqlG1 SER 107 HA -0.01 0.21 0.77 -0.75 4.49 4.71 1sqlG1 SER 107 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 1sqlG1 SER 107 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 1sqlG1 THR 108 H -0.01 0.07 0.14 -0.55 8.28 7.93 1sqlG1 THR 108 HA -0.01 0.18 0.63 -0.75 4.39 4.43 1sqlG1 THR 108 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1sqlG1 THR 108 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1sqlG1 ILE 109 H -0.01 0.37 0.24 -0.55 8.25 8.30 1sqlG1 ILE 109 HA -0.04 0.11 0.66 -0.75 4.18 4.16 1sqlG1 ILE 109 HB -0.07 -0.12 0.06 -0.04 1.89 1.72 1sqlG1 ILE 109 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.40 1sqlG1 ILE 109 HG13 -0.01 0.10 -0.79 -0.04 1.21 0.47 1sqlG1 ILE 109 HG23 -0.03 0.03 -0.35 -0.04 0.93 0.54 1sqlG1 ILE 109 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.61 1sqlG1 ASP 110 H -0.11 0.08 0.16 -0.55 8.40 7.98 1sqlG1 ASP 110 HA 0.02 0.15 0.75 -0.75 4.63 4.81 1sqlG1 ASP 110 HB2 -0.26 -0.04 0.20 -0.04 2.71 2.56 1sqlG1 ASP 110 HB3 0.08 0.01 -0.00 -0.04 2.70 2.75 1sqlG1 TYR 111 H -0.31 0.16 0.20 -0.55 8.29 7.79 1sqlG1 TYR 111 HA -0.03 0.24 0.43 -0.75 4.56 4.45 1sqlG1 TYR 111 HB2 -0.02 -0.04 -0.28 -0.04 3.06 2.68 1sqlG1 TYR 111 HB3 -0.02 0.23 -0.18 -0.04 2.98 2.96 1sqlG1 TYR 111 HD2 -0.00 0.02 -0.53 -0.04 7.15 6.60 1sqlG1 TYR 111 HE2 0.01 0.00 -0.18 -0.04 6.85 6.64 1sqlG1 LEU 112 H 0.13 0.53 0.27 -0.55 8.37 8.76 1sqlG1 LEU 112 HA 0.01 0.16 0.87 -0.75 4.35 4.65 1sqlG1 LEU 112 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1sqlG1 LEU 112 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 1sqlG1 LEU 112 HG -0.01 0.00 -0.11 -0.04 1.64 1.48 1sqlG1 LEU 112 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1sqlG1 LEU 112 HD23 -0.05 0.06 -0.06 -0.04 0.89 0.80 1sqlG1 GLY 113 H 0.11 0.28 0.19 -0.55 8.43 8.46 1sqlG1 GLY 113 HA2 0.10 0.01 0.56 -0.51 4.01 4.17 1sqlG1 GLY 113 HA3 0.15 0.17 0.52 -0.51 4.01 4.33 1sqlG1 VAL 114 H 0.08 0.64 0.39 -0.55 8.24 8.80 1sqlG1 VAL 114 HA 0.06 0.19 0.91 -0.75 4.13 4.54 1sqlG1 VAL 114 HB 0.05 0.01 0.05 -0.04 2.12 2.18 1sqlG1 VAL 114 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 1sqlG1 VAL 114 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 1sqlG1 ASP 115 H 0.06 0.21 0.07 -0.55 8.40 8.20 1sqlG1 ASP 115 HA 0.08 0.24 0.90 -0.75 4.63 5.10 1sqlG1 ASP 115 HB2 0.09 0.02 -0.17 -0.04 2.71 2.61 1sqlG1 ASP 115 HB3 0.07 -0.02 0.12 -0.04 2.70 2.83 1sqlG1 ILE 116 H 0.09 0.58 0.29 -0.55 8.25 8.66 1sqlG1 ILE 116 HA 0.10 0.23 1.11 -0.75 4.18 4.87 1sqlG1 ILE 116 HB 0.06 0.06 0.06 -0.04 1.89 2.03 1sqlG1 ILE 116 HG12 0.07 0.05 0.08 -0.04 1.49 1.64 1sqlG1 ILE 116 HG13 0.08 -0.00 -0.20 -0.04 1.21 1.05 1sqlG1 ILE 116 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1sqlG1 ILE 116 HD13 0.02 0.02 -0.22 -0.04 0.88 0.66 1sqlG1 PHE 117 H 0.18 0.23 0.21 -0.55 8.34 8.40 1sqlG1 PHE 117 HA 0.07 0.22 1.05 -0.75 4.62 5.20 1sqlG1 PHE 117 HB2 0.02 -0.00 -0.06 -0.04 3.15 3.07 1sqlG1 PHE 117 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1sqlG1 PHE 117 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 1sqlG1 PHE 117 HE2 -0.69 -0.01 -0.17 -0.04 7.38 6.48 1sqlG1 PHE 117 HZ -0.75 0.02 -0.12 -0.04 7.32 6.42 1sqlG1 ARG 118 H -0.32 0.76 0.32 -0.55 8.46 8.67 1sqlG1 ARG 118 HA -0.30 0.16 1.03 -0.75 4.34 4.48 1sqlG1 ARG 118 HB2 -0.09 0.00 0.08 -0.04 1.90 1.85 1sqlG1 ARG 118 HB3 -0.11 0.07 -0.04 -0.04 1.80 1.68 1sqlG1 ARG 118 HG2 -0.03 -0.12 -0.52 -0.04 1.67 0.96 1sqlG1 ARG 118 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1sqlG1 ARG 118 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.14 1sqlG1 ARG 118 HD3 -0.07 0.12 0.10 -0.04 3.22 3.32 1sqlG1 GLN 119 H -0.29 0.17 0.15 -0.55 8.47 7.95 1sqlG1 GLN 119 HA -0.26 0.16 1.03 -0.75 4.36 4.53 1sqlG1 GLN 119 HB2 -0.18 -0.05 0.06 -0.04 2.15 1.94 1sqlG1 GLN 119 HB3 -0.12 0.15 0.02 -0.04 2.02 2.03 1sqlG1 GLN 119 HG2 -0.25 0.05 -0.00 -0.04 2.40 2.16 1sqlG1 GLN 119 HG3 -0.59 -0.10 -0.15 -0.04 2.39 1.52 1sqlG1 GLN 119 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 1sqlG1 GLN 119 HE22 -0.06 0.03 -0.03 -0.04 7.69 7.59 1sqlG1 ARG 120 H -0.05 0.63 0.31 -0.55 8.46 8.80 1sqlG1 ARG 120 HA -0.01 -0.07 0.35 -0.75 4.34 3.86 1sqlG1 ARG 120 HB2 0.04 0.19 0.21 -0.04 1.90 2.29 1sqlG1 ARG 120 HB3 0.02 -0.05 0.23 -0.04 1.80 1.95 1sqlG1 ARG 120 HG2 0.05 -0.03 -0.16 -0.04 1.67 1.49 1sqlG1 ARG 120 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 1sqlG1 ARG 120 HD2 0.10 -0.06 0.05 -0.04 3.22 3.26 1sqlG1 ARG 120 HD3 0.23 -0.07 0.01 -0.04 3.22 3.36 1sqlG1 ASN 121 H -0.02 0.06 0.13 -0.55 8.53 8.15 1sqlG1 ASN 121 HA -0.02 0.22 0.71 -0.75 4.76 4.91 1sqlG1 ASN 121 HB2 -0.04 0.11 -0.02 -0.04 2.88 2.89 1sqlG1 ASN 121 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 1sqlG1 ASN 121 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1sqlG1 ASN 121 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70