============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 19 1.000 7.081 6.557 -2.590 -99.200 -91.000 HIS 28 0.900 -4.452 17.576 -1.813 -99.200 -91.000 PHE 35 1.000 0.641 1.055 3.307 -99.200 -91.000 HIS 64 0.900 6.256 -3.196 -4.833 -99.200 -91.000 PHE 65 1.000 6.094 -10.652 -6.758 -99.200 -91.000 PHE 68 1.000 2.821 -6.651 6.739 -99.200 -91.000 TYR 73 0.840 -11.053 -5.869 6.767 -99.200 -91.000 PHE 75 1.000 -17.233 -3.297 8.121 -99.200 -91.000 HIS 79 0.900 -15.448 -10.134 0.345 -99.200 -91.000 TRP 83 1.040 -5.502 -9.721 -0.892 -99.200 -91.000 TRP6 83 1.020 -4.956 -11.672 -2.100 -99.200 -91.000 PHE 84 1.000 -1.926 -4.167 4.477 -99.200 -91.000 TRP 85 1.040 0.900 -7.676 -2.568 -99.200 -91.000 TRP6 85 1.020 0.765 -10.030 -2.662 -99.200 -91.000 TRP 90 1.040 12.545 3.757 -5.043 -99.200 -91.000 TRP6 90 1.020 11.693 3.706 -2.846 -99.200 -91.000 TRP 95 1.040 7.484 6.688 -12.274 -99.200 -91.000 TRP6 95 1.020 5.893 5.951 -13.855 -99.200 -91.000 TRP 104 1.040 12.796 8.109 -0.957 -99.200 -91.000 TRP6 104 1.020 14.980 8.830 -1.482 -99.200 -91.000 PHE 115 1.000 -3.921 2.563 7.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1puqA10 MET 1 HA 0.02 -0.11 0.23 -0.75 4.52 3.91 1puqA10 MET 1 HB2 0.04 -0.06 0.03 -0.04 2.15 2.11 1puqA10 MET 1 HB3 0.05 0.23 0.08 -0.04 2.03 2.36 1puqA10 MET 1 HG2 0.05 -0.00 0.20 -0.04 2.63 2.84 1puqA10 MET 1 HG3 0.03 -0.07 0.10 -0.04 2.56 2.58 1puqA10 MET 1 HE3 0.07 0.03 -0.06 -0.04 2.10 2.11 1puqA10 LYS 2 H 0.03 0.16 0.16 -0.55 8.42 8.22 1puqA10 LYS 2 HA 0.01 0.15 0.81 -0.75 4.32 4.53 1puqA10 LYS 2 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1puqA10 LYS 2 HB3 0.01 -0.05 -0.05 -0.04 1.79 1.66 1puqA10 LYS 2 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 1puqA10 LYS 2 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 1puqA10 LYS 2 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1puqA10 LYS 2 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1puqA10 LYS 2 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1puqA10 LYS 2 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1puqA10 LYS 3 H -0.00 0.22 0.23 -0.55 8.42 8.32 1puqA10 LYS 3 HA 0.07 0.18 0.98 -0.75 4.32 4.80 1puqA10 LYS 3 HB2 -0.16 -0.04 -0.04 -0.04 1.87 1.60 1puqA10 LYS 3 HB3 -0.11 0.07 -0.10 -0.04 1.79 1.61 1puqA10 LYS 3 HG2 -0.04 -0.04 0.16 -0.04 1.46 1.49 1puqA10 LYS 3 HG3 -0.08 -0.02 -0.04 -0.04 1.46 1.28 1puqA10 LYS 3 HD2 -0.06 -0.01 -0.09 -0.04 1.69 1.49 1puqA10 LYS 3 HD3 -0.02 0.03 -0.26 -0.04 1.68 1.39 1puqA10 LYS 3 HE2 -0.02 -0.01 0.11 -0.04 2.99 3.04 1puqA10 LYS 3 HE3 -0.03 -0.06 0.03 -0.04 2.99 2.89 1puqA10 LEU 4 H 0.07 0.99 0.35 -0.55 8.37 9.24 1puqA10 LEU 4 HA -0.01 0.08 0.83 -0.75 4.35 4.50 1puqA10 LEU 4 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 1puqA10 LEU 4 HB3 -0.00 0.02 -0.20 -0.04 1.64 1.42 1puqA10 LEU 4 HG 0.02 0.12 0.18 -0.04 1.64 1.92 1puqA10 LEU 4 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.69 1puqA10 LEU 4 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1puqA10 GLN 5 H -0.03 0.15 0.17 -0.55 8.47 8.22 1puqA10 GLN 5 HA 0.03 0.15 0.98 -0.75 4.36 4.76 1puqA10 GLN 5 HB2 -0.11 -0.08 0.02 -0.04 2.15 1.94 1puqA10 GLN 5 HB3 -0.19 0.02 -0.01 -0.04 2.02 1.80 1puqA10 GLN 5 HG2 0.00 0.03 -0.18 -0.04 2.40 2.22 1puqA10 GLN 5 HG3 -0.06 0.02 -0.08 -0.04 2.39 2.23 1puqA10 GLN 5 HE21 0.06 -0.01 -0.10 -0.04 6.97 6.89 1puqA10 GLN 5 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1puqA10 ILE 6 H -0.02 0.47 0.30 -0.55 8.25 8.45 1puqA10 ILE 6 HA -0.02 -0.12 0.86 -0.75 4.18 4.14 1puqA10 ILE 6 HB 0.04 0.02 -0.19 -0.04 1.89 1.73 1puqA10 ILE 6 HG12 0.04 0.06 -0.02 -0.04 1.49 1.52 1puqA10 ILE 6 HG13 0.03 0.02 0.01 -0.04 1.21 1.23 1puqA10 ILE 6 HG23 0.10 0.05 0.07 -0.04 0.93 1.11 1puqA10 ILE 6 HD13 0.01 0.02 0.19 -0.04 0.88 1.06 1puqA10 ALA 7 H 0.02 0.20 0.16 -0.55 8.40 8.23 1puqA10 ALA 7 HA 0.22 0.20 1.07 -0.75 4.34 5.08 1puqA10 ALA 7 HB3 0.28 -0.02 -0.04 -0.04 1.41 1.59 1puqA10 VAL 8 H 0.08 0.82 0.37 -0.55 8.24 8.96 1puqA10 VAL 8 HA 0.18 0.31 1.05 -0.75 4.13 4.92 1puqA10 VAL 8 HB 0.07 0.29 -0.10 -0.04 2.12 2.34 1puqA10 VAL 8 HG13 -0.13 0.00 -0.32 -0.04 0.97 0.48 1puqA10 VAL 8 HG23 -0.40 -0.06 -0.22 -0.04 0.95 0.23 1puqA10 GLY 9 H 0.19 0.45 0.12 -0.55 8.43 8.64 1puqA10 GLY 9 HA2 0.14 0.18 1.04 -0.51 4.01 4.86 1puqA10 GLY 9 HA3 0.25 0.01 0.19 -0.51 4.01 3.95 1puqA10 ILE 10 H -0.12 0.38 0.20 -0.55 8.25 8.15 1puqA10 ILE 10 HA 0.14 0.06 0.50 -0.75 4.18 4.12 1puqA10 ILE 10 HB -0.04 0.00 0.10 -0.04 1.89 1.91 1puqA10 ILE 10 HG12 -0.43 0.01 -0.01 -0.04 1.49 1.03 1puqA10 ILE 10 HG13 -0.58 -0.07 0.05 -0.04 1.21 0.57 1puqA10 ILE 10 HG23 0.22 0.01 -0.10 -0.04 0.93 1.03 1puqA10 ILE 10 HD13 -0.34 -0.01 0.08 -0.04 0.88 0.56 1puqA10 ILE 11 H 0.18 0.24 0.24 -0.55 8.25 8.36 1puqA10 ILE 11 HA 0.15 -0.03 0.37 -0.75 4.18 3.92 1puqA10 ILE 11 HB 0.44 -0.07 -0.02 -0.04 1.89 2.21 1puqA10 ILE 11 HG12 0.24 0.11 0.12 -0.04 1.49 1.92 1puqA10 ILE 11 HG13 0.22 0.17 0.23 -0.04 1.21 1.79 1puqA10 ILE 11 HG23 0.44 -0.01 -0.16 -0.04 0.93 1.15 1puqA10 ILE 11 HD13 0.19 -0.01 0.01 -0.04 0.88 1.03 1puqA10 ARG 12 H 0.21 0.07 -0.15 -0.55 8.46 8.04 1puqA10 ARG 12 HA 0.19 0.13 0.93 -0.75 4.34 4.84 1puqA10 ARG 12 HB2 0.05 0.13 -0.07 -0.04 1.90 1.96 1puqA10 ARG 12 HB3 -0.02 0.16 0.00 -0.04 1.80 1.89 1puqA10 ARG 12 HG2 0.08 -0.12 -0.28 -0.04 1.67 1.32 1puqA10 ARG 12 HG3 0.05 0.10 -0.03 -0.04 1.67 1.75 1puqA10 ARG 12 HD2 0.00 -0.03 -0.16 -0.04 3.22 2.98 1puqA10 ARG 12 HD3 0.04 -0.04 -0.29 -0.04 3.22 2.88 1puqA10 ASN 13 H -0.01 0.82 0.29 -0.55 8.53 9.07 1puqA10 ASN 13 HA -1.78 0.11 0.59 -0.75 4.76 2.93 1puqA10 ASN 13 HB2 -0.96 -0.13 0.18 -0.04 2.88 1.93 1puqA10 ASN 13 HB3 -0.59 0.05 -0.01 -0.04 2.79 2.20 1puqA10 ASN 13 HD21 -0.16 0.01 -0.07 -0.04 7.03 6.77 1puqA10 ASN 13 HD22 0.09 0.13 -0.15 -0.04 7.74 7.77 1puqA10 GLU 14 H -0.79 0.17 0.16 -0.55 8.60 7.60 1puqA10 GLU 14 HA -0.30 0.16 0.50 -0.75 4.29 3.90 1puqA10 GLU 14 HB2 -0.41 0.03 0.17 -0.04 2.09 1.84 1puqA10 GLU 14 HB3 -0.35 -0.00 0.12 -0.04 1.99 1.71 1puqA10 GLU 14 HG2 -0.15 0.02 0.24 -0.04 2.34 2.40 1puqA10 GLU 14 HG3 -0.17 0.01 0.10 -0.04 2.34 2.23 1puqA10 ASN 15 H -0.18 -0.00 -0.71 -0.55 8.53 7.10 1puqA10 ASN 15 HA -0.04 0.28 0.87 -0.75 4.76 5.11 1puqA10 ASN 15 HB2 0.01 0.01 -0.14 -0.04 2.88 2.72 1puqA10 ASN 15 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 1puqA10 ASN 15 HD21 -0.00 0.08 0.06 -0.04 7.03 7.13 1puqA10 ASN 15 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1puqA10 ASN 16 H -0.07 0.29 -0.17 -0.55 8.53 8.03 1puqA10 ASN 16 HA -0.02 0.11 0.29 -0.75 4.76 4.39 1puqA10 ASN 16 HB2 -0.00 -0.03 -0.36 -0.04 2.88 2.44 1puqA10 ASN 16 HB3 0.01 -0.00 0.17 -0.04 2.79 2.93 1puqA10 ASN 16 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1puqA10 ASN 16 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1puqA10 GLU 17 H -0.00 -0.11 -0.73 -0.55 8.60 7.21 1puqA10 GLU 17 HA 0.08 0.02 0.95 -0.75 4.29 4.59 1puqA10 GLU 17 HB2 0.14 -0.13 -0.25 -0.04 2.09 1.82 1puqA10 GLU 17 HB3 0.18 0.15 -0.67 -0.04 1.99 1.61 1puqA10 GLU 17 HG2 0.08 -0.04 -0.12 -0.04 2.34 2.22 1puqA10 GLU 17 HG3 0.08 0.28 -0.13 -0.04 2.34 2.53 1puqA10 ILE 18 H 0.15 0.47 0.41 -0.55 8.25 8.73 1puqA10 ILE 18 HA 0.28 0.23 1.21 -0.75 4.18 5.15 1puqA10 ILE 18 HB 0.12 -0.15 0.03 -0.04 1.89 1.85 1puqA10 ILE 18 HG12 0.15 -0.19 -0.62 -0.04 1.49 0.80 1puqA10 ILE 18 HG13 0.17 0.05 -0.80 -0.04 1.21 0.59 1puqA10 ILE 18 HG23 0.16 -0.01 -0.26 -0.04 0.93 0.77 1puqA10 ILE 18 HD13 0.04 0.02 -0.16 -0.04 0.88 0.75 1puqA10 PHE 19 H 0.58 0.90 0.22 -0.55 8.34 9.48 1puqA10 PHE 19 HA 0.31 0.17 0.67 -0.75 4.62 5.02 1puqA10 PHE 19 HB2 0.58 -0.08 -0.15 -0.04 3.15 3.46 1puqA10 PHE 19 HB3 -0.04 -0.01 0.02 -0.04 3.06 2.98 1puqA10 PHE 19 HD2 -0.07 -0.07 -0.29 -0.04 7.28 6.81 1puqA10 PHE 19 HE2 -0.10 0.04 -0.06 -0.04 7.38 7.22 1puqA10 PHE 19 HZ -0.07 0.02 -0.13 -0.04 7.32 7.10 1puqA10 ILE 20 H -0.03 0.28 0.16 -0.55 8.25 8.11 1puqA10 ILE 20 HA -0.35 0.16 0.91 -0.75 4.18 4.14 1puqA10 ILE 20 HB -0.24 0.16 -0.12 -0.04 1.89 1.65 1puqA10 ILE 20 HG12 0.05 -0.03 -0.20 -0.04 1.49 1.26 1puqA10 ILE 20 HG13 -0.03 0.02 0.03 -0.04 1.21 1.19 1puqA10 ILE 20 HG23 -0.17 -0.01 -0.14 -0.04 0.93 0.57 1puqA10 ILE 20 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1puqA10 THR 21 H -0.32 0.52 0.22 -0.55 8.28 8.15 1puqA10 THR 21 HA -0.21 0.07 0.30 -0.75 4.39 3.80 1puqA10 THR 21 HB -0.09 0.14 0.00 -0.04 4.32 4.34 1puqA10 THR 21 HG23 -0.15 -0.02 -0.09 -0.04 1.22 0.92 1puqA10 ARG 22 H -0.06 0.46 0.01 -0.55 8.46 8.32 1puqA10 ARG 22 HA -0.04 0.11 0.86 -0.75 4.34 4.51 1puqA10 ARG 22 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.94 1puqA10 ARG 22 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.70 1puqA10 ARG 22 HG2 -0.04 0.12 -0.09 -0.04 1.67 1.62 1puqA10 ARG 22 HG3 -0.02 0.01 -0.10 -0.04 1.67 1.52 1puqA10 ARG 22 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 1puqA10 ARG 22 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 1puqA10 ARG 23 H -0.01 0.18 -0.10 -0.55 8.46 7.97 1puqA10 ARG 23 HA 0.03 0.22 0.05 -0.75 4.34 3.88 1puqA10 ARG 23 HB2 0.02 0.05 -0.07 -0.04 1.90 1.85 1puqA10 ARG 23 HB3 0.02 0.09 -0.26 -0.04 1.80 1.61 1puqA10 ARG 23 HG2 0.05 -0.38 -0.20 -0.04 1.67 1.11 1puqA10 ARG 23 HG3 0.08 -0.05 -0.60 -0.04 1.67 1.06 1puqA10 ARG 23 HD2 0.04 -0.11 -0.52 -0.04 3.22 2.60 1puqA10 ARG 23 HD3 0.03 0.04 -0.08 -0.04 3.22 3.17 1puqA10 ALA 24 H 0.02 0.03 0.16 -0.55 8.40 8.06 1puqA10 ALA 24 HA 0.01 0.19 0.31 -0.75 4.34 4.09 1puqA10 ALA 24 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 1puqA10 ALA 25 H 0.01 -0.09 -0.00 -0.55 8.40 7.77 1puqA10 ALA 25 HA -0.01 0.18 0.47 -0.75 4.34 4.22 1puqA10 ALA 25 HB3 -0.04 0.01 -0.12 -0.04 1.41 1.22 1puqA10 ASP 26 H 0.01 0.01 0.02 -0.55 8.40 7.88 1puqA10 ASP 26 HA 0.01 0.14 0.48 -0.75 4.63 4.51 1puqA10 ASP 26 HB2 0.01 0.02 0.01 -0.04 2.71 2.70 1puqA10 ASP 26 HB3 -0.00 0.22 0.00 -0.04 2.70 2.88 1puqA10 ALA 27 H 0.02 0.13 0.06 -0.55 8.40 8.07 1puqA10 ALA 27 HA 0.04 0.24 0.99 -0.75 4.34 4.85 1puqA10 ALA 27 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1puqA10 HIS 28 H 0.08 0.32 0.02 -0.55 8.41 8.29 1puqA10 HIS 28 HA -0.01 0.16 0.38 -0.75 4.63 4.41 1puqA10 HIS 28 HB2 -0.00 -0.07 -0.54 -0.04 3.26 2.61 1puqA10 HIS 28 HB3 -0.01 0.06 -0.29 -0.04 3.20 2.92 1puqA10 HIS 28 HD2 -0.00 0.10 0.14 -0.04 6.97 7.16 1puqA10 HIS 28 HE1 -0.00 0.06 0.01 -0.04 7.75 7.77 1puqA10 MET 29 H -0.38 0.23 0.02 -0.55 8.47 7.80 1puqA10 MET 29 HA -0.09 0.07 0.44 -0.75 4.52 4.19 1puqA10 MET 29 HB2 -0.11 0.08 0.17 -0.04 2.15 2.25 1puqA10 MET 29 HB3 -0.06 0.01 0.12 -0.04 2.03 2.06 1puqA10 MET 29 HG2 -0.09 0.03 0.00 -0.04 2.63 2.53 1puqA10 MET 29 HG3 -0.20 -0.03 0.01 -0.04 2.56 2.30 1puqA10 MET 29 HE3 -0.17 0.00 -0.00 -0.04 2.10 1.89 1puqA10 ALA 30 H -0.01 0.56 0.43 -0.55 8.40 8.84 1puqA10 ALA 30 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 1puqA10 ALA 30 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 1puqA10 ASN 31 H -0.02 -0.00 -0.36 -0.55 8.53 7.60 1puqA10 ASN 31 HA 0.01 0.32 0.86 -0.75 4.76 5.19 1puqA10 ASN 31 HB2 -0.01 -0.13 0.07 -0.04 2.88 2.77 1puqA10 ASN 31 HB3 -0.02 -0.05 0.07 -0.04 2.79 2.74 1puqA10 ASN 31 HD21 -0.03 -0.12 0.09 -0.04 7.03 6.93 1puqA10 ASN 31 HD22 -0.01 0.13 -0.08 -0.04 7.74 7.74 1puqA10 LYS 32 H -0.01 0.18 -0.65 -0.55 8.42 7.38 1puqA10 LYS 32 HA -0.03 0.22 0.83 -0.75 4.32 4.58 1puqA10 LYS 32 HB2 -0.02 0.07 0.04 -0.04 1.87 1.93 1puqA10 LYS 32 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.87 1puqA10 LYS 32 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 1puqA10 LYS 32 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.30 1puqA10 LYS 32 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1puqA10 LYS 32 HD3 -0.02 0.00 0.07 -0.04 1.68 1.68 1puqA10 LYS 32 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1puqA10 LYS 32 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.90 1puqA10 LEU 33 H -0.00 0.27 -0.53 -0.55 8.37 7.56 1puqA10 LEU 33 HA -0.10 0.34 0.39 -0.75 4.35 4.22 1puqA10 LEU 33 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 1puqA10 LEU 33 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.63 1puqA10 LEU 33 HG -0.07 0.10 0.18 -0.04 1.64 1.81 1puqA10 LEU 33 HD13 -0.04 -0.04 0.08 -0.04 0.93 0.89 1puqA10 LEU 33 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.51 1puqA10 GLU 34 H -0.15 0.57 0.42 -0.55 8.60 8.90 1puqA10 GLU 34 HA -0.52 0.16 0.87 -0.75 4.29 4.06 1puqA10 GLU 34 HB2 -0.05 0.03 -0.07 -0.04 2.09 1.97 1puqA10 GLU 34 HB3 -0.05 0.10 0.08 -0.04 1.99 2.07 1puqA10 GLU 34 HG2 0.15 -0.06 0.14 -0.04 2.34 2.52 1puqA10 GLU 34 HG3 0.09 0.01 0.00 -0.04 2.34 2.40 1puqA10 PHE 35 H 0.07 0.12 0.16 -0.55 8.34 8.14 1puqA10 PHE 35 HA -0.09 0.19 0.98 -0.75 4.62 4.95 1puqA10 PHE 35 HB2 -0.05 0.01 -0.09 -0.04 3.15 2.99 1puqA10 PHE 35 HB3 -0.04 0.04 0.03 -0.04 3.06 3.04 1puqA10 PHE 35 HD2 -0.06 -0.00 -0.04 -0.04 7.28 7.14 1puqA10 PHE 35 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 1puqA10 PHE 35 HZ -0.07 -0.00 -0.07 -0.04 7.32 7.13 1puqA10 PRO 36 HA 0.04 0.07 0.57 -0.51 4.44 4.61 1puqA10 PRO 36 HB2 0.03 -0.02 0.00 -0.04 2.28 2.25 1puqA10 PRO 36 HB3 0.03 0.23 0.19 -0.04 2.02 2.43 1puqA10 PRO 36 HG2 0.21 0.04 0.12 -0.04 2.03 2.37 1puqA10 PRO 36 HG3 0.14 0.07 0.12 -0.04 2.03 2.32 1puqA10 PRO 36 HD2 0.22 0.11 0.26 -0.04 3.68 4.22 1puqA10 PRO 36 HD3 0.03 0.19 0.28 -0.04 3.65 4.11 1puqA10 GLY 37 H 0.01 0.16 0.19 -0.55 8.43 8.24 1puqA10 GLY 37 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.71 1puqA10 GLY 37 HA3 0.08 0.25 0.95 -0.51 4.01 4.78 1puqA10 GLY 38 H 0.03 0.08 -0.04 -0.55 8.43 7.96 1puqA10 GLY 38 HA2 0.02 -0.09 0.51 -0.51 4.01 3.94 1puqA10 GLY 38 HA3 0.02 0.12 0.36 -0.51 4.01 4.00 1puqA10 LYS 39 H -0.01 0.10 0.35 -0.55 8.42 8.31 1puqA10 LYS 39 HA -0.02 0.03 0.41 -0.75 4.32 3.99 1puqA10 LYS 39 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 1puqA10 LYS 39 HB3 -0.02 0.15 0.35 -0.04 1.79 2.23 1puqA10 LYS 39 HG2 -0.02 0.01 0.08 -0.04 1.46 1.48 1puqA10 LYS 39 HG3 -0.02 -0.15 0.24 -0.04 1.46 1.49 1puqA10 LYS 39 HD2 -0.01 0.08 0.04 -0.04 1.69 1.76 1puqA10 LYS 39 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1puqA10 LYS 39 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1puqA10 LYS 39 HE3 -0.02 -0.06 0.08 -0.04 2.99 2.96 1puqA10 ILE 40 H -0.03 0.23 0.11 -0.55 8.25 8.01 1puqA10 ILE 40 HA -0.06 0.10 0.28 -0.75 4.18 3.75 1puqA10 ILE 40 HB -0.09 -0.13 -0.15 -0.04 1.89 1.47 1puqA10 ILE 40 HG12 -0.10 -0.13 -0.15 -0.04 1.49 1.07 1puqA10 ILE 40 HG13 -0.13 0.04 -0.40 -0.04 1.21 0.68 1puqA10 ILE 40 HG23 -0.01 -0.07 0.08 -0.04 0.93 0.88 1puqA10 ILE 40 HD13 -0.34 0.01 -0.34 -0.04 0.88 0.17 1puqA10 GLU 41 H -0.06 0.05 -0.58 -0.55 8.60 7.45 1puqA10 GLU 41 HA -0.09 -0.01 0.23 -0.75 4.29 3.67 1puqA10 GLU 41 HB2 -0.04 0.09 0.02 -0.04 2.09 2.11 1puqA10 GLU 41 HB3 -0.05 -0.09 0.23 -0.04 1.99 2.04 1puqA10 GLU 41 HG2 -0.03 0.14 0.16 -0.04 2.34 2.57 1puqA10 GLU 41 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.11 1puqA10 MET 42 H -0.04 0.22 -0.13 -0.55 8.47 7.97 1puqA10 MET 42 HA -0.03 -0.01 0.36 -0.75 4.52 4.09 1puqA10 MET 42 HB2 -0.04 -0.08 -0.00 -0.04 2.15 1.98 1puqA10 MET 42 HB3 -0.03 -0.01 0.01 -0.04 2.03 1.96 1puqA10 MET 42 HG2 -0.03 0.09 0.17 -0.04 2.63 2.82 1puqA10 MET 42 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.49 1puqA10 MET 42 HE3 -0.02 -0.01 0.07 -0.04 2.10 2.10 1puqA10 GLY 43 H -0.05 -0.01 0.01 -0.55 8.43 7.84 1puqA10 GLY 43 HA2 -0.04 0.13 0.49 -0.51 4.01 4.08 1puqA10 GLY 43 HA3 -0.03 -0.02 0.47 -0.51 4.01 3.92 1puqA10 GLU 44 H -0.06 0.28 0.15 -0.55 8.60 8.42 1puqA10 GLU 44 HA -0.04 0.19 0.81 -0.75 4.29 4.50 1puqA10 GLU 44 HB2 -0.07 0.18 0.12 -0.04 2.09 2.27 1puqA10 GLU 44 HB3 -0.07 -0.24 0.08 -0.04 1.99 1.72 1puqA10 GLU 44 HG2 -0.06 0.03 -0.11 -0.04 2.34 2.15 1puqA10 GLU 44 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.24 1puqA10 THR 45 H -0.05 0.02 0.18 -0.55 8.28 7.88 1puqA10 THR 45 HA -0.04 0.39 0.89 -0.75 4.39 4.88 1puqA10 THR 45 HB 0.00 -0.29 0.08 -0.04 4.32 4.07 1puqA10 THR 45 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 1puqA10 PRO 46 HA -0.18 0.09 0.26 -0.51 4.44 4.09 1puqA10 PRO 46 HB2 0.43 0.06 -0.08 -0.04 2.28 2.65 1puqA10 PRO 46 HB3 0.13 0.08 0.06 -0.04 2.02 2.26 1puqA10 PRO 46 HG2 0.16 0.00 0.05 -0.04 2.03 2.20 1puqA10 PRO 46 HG3 0.22 0.12 0.05 -0.04 2.03 2.37 1puqA10 PRO 46 HD2 0.03 0.10 0.25 -0.04 3.68 4.01 1puqA10 PRO 46 HD3 -0.05 0.23 0.15 -0.04 3.65 3.94 1puqA10 GLU 47 H 0.04 -0.04 -0.72 -0.55 8.60 7.33 1puqA10 GLU 47 HA -0.03 0.22 0.74 -0.75 4.29 4.47 1puqA10 GLU 47 HB2 0.06 -0.03 0.05 -0.04 2.09 2.12 1puqA10 GLU 47 HB3 0.03 0.05 -0.07 -0.04 1.99 1.96 1puqA10 GLU 47 HG2 0.14 0.04 -0.07 -0.04 2.34 2.41 1puqA10 GLU 47 HG3 0.10 0.03 -0.03 -0.04 2.34 2.40 1puqA10 GLN 48 H -0.04 0.03 0.08 -0.55 8.47 7.99 1puqA10 GLN 48 HA -0.11 0.15 0.59 -0.75 4.36 4.25 1puqA10 GLN 48 HB2 -0.04 -0.11 0.19 -0.04 2.15 2.15 1puqA10 GLN 48 HB3 -0.06 0.07 0.04 -0.04 2.02 2.03 1puqA10 GLN 48 HG2 -0.02 -0.04 -0.00 -0.04 2.40 2.29 1puqA10 GLN 48 HG3 -0.02 0.06 0.04 -0.04 2.39 2.42 1puqA10 GLN 48 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1puqA10 GLN 48 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 1puqA10 ALA 49 H -0.09 0.87 0.06 -0.55 8.40 8.70 1puqA10 ALA 49 HA -0.09 0.05 0.37 -0.75 4.34 3.92 1puqA10 ALA 49 HB3 -0.11 0.05 -0.20 -0.04 1.41 1.10 1puqA10 VAL 50 H -0.18 0.21 -0.47 -0.55 8.24 7.25 1puqA10 VAL 50 HA -0.13 0.14 0.50 -0.75 4.13 3.88 1puqA10 VAL 50 HB -0.29 0.02 -0.11 -0.04 2.12 1.70 1puqA10 VAL 50 HG13 -0.33 0.01 -0.05 -0.04 0.97 0.56 1puqA10 VAL 50 HG23 -0.89 0.00 -0.22 -0.04 0.95 -0.20 1puqA10 VAL 51 H -0.35 0.32 -0.12 -0.55 8.24 7.54 1puqA10 VAL 51 HA -0.43 0.08 0.37 -0.75 4.13 3.40 1puqA10 VAL 51 HB -0.20 -0.04 0.16 -0.04 2.12 1.99 1puqA10 VAL 51 HG13 -0.19 -0.01 0.03 -0.04 0.97 0.76 1puqA10 VAL 51 HG23 -0.48 -0.03 0.10 -0.04 0.95 0.50 1puqA10 ARG 52 H -0.17 0.62 -0.35 -0.55 8.46 8.01 1puqA10 ARG 52 HA -0.12 0.08 0.58 -0.75 4.34 4.13 1puqA10 ARG 52 HB2 -0.10 0.10 0.13 -0.04 1.90 2.00 1puqA10 ARG 52 HB3 -0.08 -0.03 -0.03 -0.04 1.80 1.63 1puqA10 ARG 52 HG2 -0.09 -0.07 0.00 -0.04 1.67 1.47 1puqA10 ARG 52 HG3 -0.07 -0.10 -0.04 -0.04 1.67 1.42 1puqA10 ARG 52 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1puqA10 ARG 52 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1puqA10 GLU 53 H -0.13 0.49 -0.11 -0.55 8.60 8.31 1puqA10 GLU 53 HA -0.09 0.03 0.38 -0.75 4.29 3.86 1puqA10 GLU 53 HB2 -0.09 0.20 0.25 -0.04 2.09 2.41 1puqA10 GLU 53 HB3 -0.06 -0.13 -0.01 -0.04 1.99 1.75 1puqA10 GLU 53 HG2 -0.07 0.01 0.03 -0.04 2.34 2.28 1puqA10 GLU 53 HG3 -0.05 -0.09 -0.19 -0.04 2.34 1.97 1puqA10 LEU 54 H -0.21 0.47 -0.62 -0.55 8.37 7.45 1puqA10 LEU 54 HA -0.24 -0.04 0.31 -0.75 4.35 3.63 1puqA10 LEU 54 HB2 -0.36 0.20 0.12 -0.04 1.64 1.56 1puqA10 LEU 54 HB3 -0.33 0.05 -0.02 -0.04 1.64 1.29 1puqA10 LEU 54 HG -0.68 -0.10 -0.04 -0.04 1.64 0.78 1puqA10 LEU 54 HD13 -0.61 0.04 -0.23 -0.04 0.93 0.09 1puqA10 LEU 54 HD23 -0.65 0.02 -0.03 -0.04 0.89 0.18 1puqA10 GLN 55 H -0.20 0.44 -0.23 -0.55 8.47 7.94 1puqA10 GLN 55 HA -0.33 0.02 0.50 -0.75 4.36 3.80 1puqA10 GLN 55 HB2 -0.14 0.04 0.14 -0.04 2.15 2.15 1puqA10 GLN 55 HB3 -0.12 0.14 0.12 -0.04 2.02 2.13 1puqA10 GLN 55 HG2 -0.12 -0.05 0.07 -0.04 2.40 2.27 1puqA10 GLN 55 HG3 -0.09 0.07 0.09 -0.04 2.39 2.42 1puqA10 GLN 55 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1puqA10 GLN 55 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1puqA10 GLU 56 H -0.15 0.23 -0.45 -0.55 8.60 7.69 1puqA10 GLU 56 HA -0.06 0.12 0.49 -0.75 4.29 4.10 1puqA10 GLU 56 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 1puqA10 GLU 56 HB3 -0.07 0.10 0.13 -0.04 1.99 2.11 1puqA10 GLU 56 HG2 -0.02 0.03 -0.26 -0.04 2.34 2.05 1puqA10 GLU 56 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.29 1puqA10 GLU 57 H -0.14 0.72 0.00 -0.55 8.60 8.64 1puqA10 GLU 57 HA -0.05 0.02 0.80 -0.75 4.29 4.30 1puqA10 GLU 57 HB2 -0.06 0.12 0.15 -0.04 2.09 2.27 1puqA10 GLU 57 HB3 -0.02 -0.05 0.29 -0.04 1.99 2.17 1puqA10 GLU 57 HG2 -0.00 -0.10 0.18 -0.04 2.34 2.38 1puqA10 GLU 57 HG3 -0.01 0.19 -0.28 -0.04 2.34 2.19 1puqA10 VAL 58 H -0.33 0.11 -0.30 -0.55 8.24 7.16 1puqA10 VAL 58 HA -0.28 0.14 0.74 -0.75 4.13 3.98 1puqA10 VAL 58 HB -0.35 0.17 0.06 -0.04 2.12 1.96 1puqA10 VAL 58 HG13 -0.24 -0.05 -0.02 -0.04 0.97 0.62 1puqA10 VAL 58 HG23 -0.14 -0.03 -0.25 -0.04 0.95 0.50 1puqA10 GLY 59 H -0.64 0.16 0.23 -0.55 8.43 7.64 1puqA10 GLY 59 HA2 -1.12 0.22 0.61 -0.51 4.01 3.21 1puqA10 GLY 59 HA3 -4.43 -0.06 0.54 -0.51 4.01 -0.45 1puqA10 ILE 60 H -0.97 0.34 -0.82 -0.55 8.25 6.25 1puqA10 ILE 60 HA 0.13 0.12 0.55 -0.75 4.18 4.23 1puqA10 ILE 60 HB -0.12 0.16 0.09 -0.04 1.89 1.97 1puqA10 ILE 60 HG12 0.17 0.06 -0.22 -0.04 1.49 1.45 1puqA10 ILE 60 HG13 0.11 -0.19 -0.09 -0.04 1.21 1.01 1puqA10 ILE 60 HG23 -0.16 -0.07 -0.25 -0.04 0.93 0.40 1puqA10 ILE 60 HD13 0.24 0.03 0.17 -0.04 0.88 1.28 1puqA10 THR 61 H 0.07 0.17 0.11 -0.55 8.28 8.09 1puqA10 THR 61 HA -0.02 0.24 0.81 -0.75 4.39 4.66 1puqA10 THR 61 HB 0.04 -0.02 0.15 -0.04 4.32 4.43 1puqA10 THR 61 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1puqA10 PRO 62 HA 0.12 -0.02 0.80 -0.51 4.44 4.83 1puqA10 PRO 62 HB2 0.27 0.34 -0.08 -0.04 2.28 2.76 1puqA10 PRO 62 HB3 0.27 -0.17 -0.08 -0.04 2.02 2.00 1puqA10 PRO 62 HG2 0.07 -0.01 -0.02 -0.04 2.03 2.03 1puqA10 PRO 62 HG3 -0.00 0.03 -0.14 -0.04 2.03 1.88 1puqA10 PRO 62 HD2 -0.04 0.06 0.25 -0.04 3.68 3.92 1puqA10 PRO 62 HD3 -0.08 0.76 0.04 -0.04 3.65 4.33 1puqA10 GLN 63 H 0.07 0.15 -0.02 -0.55 8.47 8.13 1puqA10 GLN 63 HA 0.09 0.11 0.55 -0.75 4.36 4.35 1puqA10 GLN 63 HB2 0.03 -0.02 0.18 -0.04 2.15 2.30 1puqA10 GLN 63 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 1puqA10 GLN 63 HG2 0.04 0.03 -0.02 -0.04 2.40 2.41 1puqA10 GLN 63 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 1puqA10 GLN 63 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 1puqA10 GLN 63 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1puqA10 HIS 64 H 0.16 0.68 0.30 -0.55 8.41 9.00 1puqA10 HIS 64 HA 0.12 -0.15 0.98 -0.75 4.63 4.82 1puqA10 HIS 64 HB2 0.11 -0.02 -0.18 -0.04 3.26 3.14 1puqA10 HIS 64 HB3 0.02 0.14 0.02 -0.04 3.20 3.33 1puqA10 HIS 64 HD2 -0.07 0.05 -0.97 -0.04 6.97 5.94 1puqA10 HIS 64 HE1 0.05 0.08 -0.08 -0.04 7.75 7.75 1puqA10 PHE 65 H 0.21 0.21 0.05 -0.55 8.34 8.26 1puqA10 PHE 65 HA 0.15 0.06 0.28 -0.75 4.62 4.36 1puqA10 PHE 65 HB2 0.06 0.17 -0.50 -0.04 3.15 2.84 1puqA10 PHE 65 HB3 0.06 -0.08 0.05 -0.04 3.06 3.05 1puqA10 PHE 65 HD2 -0.05 0.09 -0.02 -0.04 7.28 7.27 1puqA10 PHE 65 HE2 -0.21 -0.00 -0.01 -0.04 7.38 7.12 1puqA10 PHE 65 HZ -0.13 -0.03 0.02 -0.04 7.32 7.13 1puqA10 SER 66 H 0.24 0.05 0.08 -0.55 8.46 8.29 1puqA10 SER 66 HA 0.15 0.01 0.38 -0.75 4.49 4.28 1puqA10 SER 66 HB2 0.15 -0.04 -0.18 -0.04 3.95 3.84 1puqA10 SER 66 HB3 0.21 0.16 0.13 -0.04 3.93 4.39 1puqA10 LEU 67 H 0.25 0.22 0.13 -0.55 8.37 8.43 1puqA10 LEU 67 HA 0.52 0.13 1.12 -0.75 4.35 5.36 1puqA10 LEU 67 HB2 0.73 0.01 -0.10 -0.04 1.64 2.24 1puqA10 LEU 67 HB3 0.23 -0.01 0.12 -0.04 1.64 1.93 1puqA10 LEU 67 HG -0.25 0.22 -0.09 -0.04 1.64 1.48 1puqA10 LEU 67 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1puqA10 LEU 67 HD23 -0.09 -0.01 -0.37 -0.04 0.89 0.37 1puqA10 PHE 68 H 0.32 0.14 0.08 -0.55 8.34 8.33 1puqA10 PHE 68 HA 0.01 0.10 0.55 -0.75 4.62 4.53 1puqA10 PHE 68 HB2 0.02 0.01 -0.03 -0.04 3.15 3.11 1puqA10 PHE 68 HB3 0.05 -0.02 -0.26 -0.04 3.06 2.79 1puqA10 PHE 68 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1puqA10 PHE 68 HE2 -0.32 -0.02 -0.10 -0.04 7.38 6.90 1puqA10 PHE 68 HZ -0.23 -0.00 -0.08 -0.04 7.32 6.96 1puqA10 GLU 69 H 0.19 0.54 0.17 -0.55 8.60 8.95 1puqA10 GLU 69 HA -0.34 0.09 0.40 -0.75 4.29 3.69 1puqA10 GLU 69 HB2 -1.78 0.08 -0.43 -0.04 2.09 -0.09 1puqA10 GLU 69 HB3 -0.40 -0.07 -0.12 -0.04 1.99 1.36 1puqA10 GLU 69 HG2 -0.34 -0.07 -0.02 -0.04 2.34 1.88 1puqA10 GLU 69 HG3 -0.41 0.06 0.15 -0.04 2.34 2.10 1puqA10 LYS 70 H -0.28 0.23 0.07 -0.55 8.42 7.89 1puqA10 LYS 70 HA -0.19 0.01 1.04 -0.75 4.32 4.43 1puqA10 LYS 70 HB2 -1.10 0.05 0.04 -0.04 1.87 0.81 1puqA10 LYS 70 HB3 -0.70 0.02 -0.02 -0.04 1.79 1.05 1puqA10 LYS 70 HG2 -0.40 -0.00 -0.07 -0.04 1.46 0.95 1puqA10 LYS 70 HG3 -0.38 0.01 0.20 -0.04 1.46 1.25 1puqA10 LYS 70 HD2 -0.40 0.01 0.02 -0.04 1.69 1.27 1puqA10 LYS 70 HD3 -1.01 0.02 -0.03 -0.04 1.68 0.61 1puqA10 LYS 70 HE2 -0.28 0.00 -0.05 -0.04 2.99 2.63 1puqA10 LYS 70 HE3 -0.29 -0.00 -0.03 -0.04 2.99 2.63 1puqA10 LEU 71 H 0.01 0.30 0.24 -0.55 8.37 8.37 1puqA10 LEU 71 HA -0.09 0.13 0.86 -0.75 4.35 4.49 1puqA10 LEU 71 HB2 -0.10 0.01 -0.01 -0.04 1.64 1.49 1puqA10 LEU 71 HB3 0.10 -0.02 0.11 -0.04 1.64 1.79 1puqA10 LEU 71 HG 0.17 0.01 -0.31 -0.04 1.64 1.48 1puqA10 LEU 71 HD13 -0.11 0.03 -0.07 -0.04 0.93 0.73 1puqA10 LEU 71 HD23 -0.28 -0.02 -0.17 -0.04 0.89 0.39 1puqA10 GLU 72 H 0.02 0.22 0.16 -0.55 8.60 8.45 1puqA10 GLU 72 HA 0.17 0.08 1.06 -0.75 4.29 4.85 1puqA10 GLU 72 HB2 0.08 0.01 -0.07 -0.04 2.09 2.07 1puqA10 GLU 72 HB3 -0.00 0.01 0.13 -0.04 1.99 2.08 1puqA10 GLU 72 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.28 1puqA10 GLU 72 HG3 0.06 0.06 -0.23 -0.04 2.34 2.19 1puqA10 TYR 73 H 0.04 0.39 0.22 -0.55 8.29 8.39 1puqA10 TYR 73 HA -0.07 0.12 0.85 -0.75 4.56 4.70 1puqA10 TYR 73 HB2 -0.05 0.03 -0.01 -0.04 3.06 2.99 1puqA10 TYR 73 HB3 -0.02 0.01 -0.14 -0.04 2.98 2.78 1puqA10 TYR 73 HD2 0.06 -0.07 -0.16 -0.04 7.15 6.93 1puqA10 TYR 73 HE2 0.21 0.00 -0.02 -0.04 6.85 7.00 1puqA10 GLU 74 H -0.10 0.19 0.14 -0.55 8.60 8.28 1puqA10 GLU 74 HA -0.22 -0.03 1.22 -0.75 4.29 4.51 1puqA10 GLU 74 HB2 -0.13 0.15 -0.10 -0.04 2.09 1.98 1puqA10 GLU 74 HB3 -1.25 -0.04 -0.03 -0.04 1.99 0.62 1puqA10 GLU 74 HG2 -0.17 -0.08 0.09 -0.04 2.34 2.13 1puqA10 GLU 74 HG3 -0.06 0.06 -0.04 -0.04 2.34 2.26 1puqA10 PHE 75 H 0.21 0.68 0.33 -0.55 8.34 9.00 1puqA10 PHE 75 HA 0.02 0.11 0.47 -0.75 4.62 4.46 1puqA10 PHE 75 HB2 -0.01 0.32 0.32 -0.04 3.15 3.74 1puqA10 PHE 75 HB3 0.01 -0.22 0.13 -0.04 3.06 2.93 1puqA10 PHE 75 HD2 0.02 0.00 0.06 -0.04 7.28 7.32 1puqA10 PHE 75 HE2 0.12 0.02 0.02 -0.04 7.38 7.50 1puqA10 PHE 75 HZ 0.06 -0.00 0.02 -0.04 7.32 7.36 1puqA10 PRO 76 HA 0.04 0.09 0.33 -0.51 4.44 4.39 1puqA10 PRO 76 HB2 0.08 0.03 -0.04 -0.04 2.28 2.31 1puqA10 PRO 76 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1puqA10 PRO 76 HG2 0.22 -0.03 0.09 -0.04 2.03 2.27 1puqA10 PRO 76 HG3 0.09 0.07 0.10 -0.04 2.03 2.25 1puqA10 PRO 76 HD2 0.17 0.06 0.27 -0.04 3.68 4.14 1puqA10 PRO 76 HD3 -0.08 0.17 0.19 -0.04 3.65 3.90 1puqA10 ASP 77 H 0.15 -0.22 -0.74 -0.55 8.40 7.05 1puqA10 ASP 77 HA 0.07 0.24 0.80 -0.75 4.63 4.98 1puqA10 ASP 77 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 1puqA10 ASP 77 HB3 0.05 0.07 -0.12 -0.04 2.70 2.66 1puqA10 ARG 78 H 0.13 -0.13 -0.03 -0.55 8.46 7.88 1puqA10 ARG 78 HA 0.05 0.16 0.60 -0.75 4.34 4.40 1puqA10 ARG 78 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 1puqA10 ARG 78 HB3 -0.06 -0.05 0.20 -0.04 1.80 1.85 1puqA10 ARG 78 HG2 -0.07 0.01 -0.15 -0.04 1.67 1.42 1puqA10 ARG 78 HG3 -0.02 0.04 -0.07 -0.04 1.67 1.57 1puqA10 ARG 78 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1puqA10 ARG 78 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.03 1puqA10 HIS 79 H 0.14 0.83 0.30 -0.55 8.41 9.13 1puqA10 HIS 79 HA 0.03 -0.07 0.79 -0.75 4.63 4.63 1puqA10 HIS 79 HB2 0.03 0.11 0.04 -0.04 3.26 3.40 1puqA10 HIS 79 HB3 0.01 -0.04 0.34 -0.04 3.20 3.47 1puqA10 HIS 79 HD2 0.02 -0.06 -0.73 -0.04 6.97 6.15 1puqA10 HIS 79 HE1 0.05 -0.01 -0.11 -0.04 7.75 7.64 1puqA10 ILE 80 H -0.18 0.29 0.43 -0.55 8.25 8.23 1puqA10 ILE 80 HA 0.04 0.39 1.10 -0.75 4.18 4.96 1puqA10 ILE 80 HB -0.08 -0.04 -0.04 -0.04 1.89 1.68 1puqA10 ILE 80 HG12 -0.16 -0.05 -0.46 -0.04 1.49 0.77 1puqA10 ILE 80 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.12 1puqA10 ILE 80 HG23 -0.52 0.03 0.18 -0.04 0.93 0.57 1puqA10 ILE 80 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1puqA10 THR 81 H 0.10 0.49 0.35 -0.55 8.28 8.67 1puqA10 THR 81 HA 0.20 0.12 1.09 -0.75 4.39 5.04 1puqA10 THR 81 HB 0.37 -0.07 0.06 -0.04 4.32 4.64 1puqA10 THR 81 HG23 0.53 0.01 -0.06 -0.04 1.22 1.66 1puqA10 LEU 82 H 0.33 0.47 0.32 -0.55 8.37 8.95 1puqA10 LEU 82 HA 0.34 0.15 1.01 -0.75 4.35 5.10 1puqA10 LEU 82 HB2 0.55 0.00 0.10 -0.04 1.64 2.25 1puqA10 LEU 82 HB3 0.62 -0.12 0.08 -0.04 1.64 2.18 1puqA10 LEU 82 HG 0.60 -0.02 -0.02 -0.04 1.64 2.16 1puqA10 LEU 82 HD13 0.13 0.01 -0.04 -0.04 0.93 0.98 1puqA10 LEU 82 HD23 0.27 -0.00 -0.13 -0.04 0.89 0.98 1puqA10 TRP 83 H 0.38 0.52 0.31 -0.55 7.97 8.63 1puqA10 TRP 83 HA -0.06 0.07 1.15 -0.75 4.62 5.02 1puqA10 TRP 83 HB2 -0.02 -0.04 0.32 -0.04 3.23 3.44 1puqA10 TRP 83 HB3 -0.55 0.02 0.04 -0.04 3.23 2.70 1puqA10 TRP 83 HD1 0.06 -0.15 -0.82 -0.04 7.22 6.27 1puqA10 TRP 83 HE1 0.08 -0.03 -0.17 -0.04 10.20 10.03 1puqA10 TRP 83 HE3 0.21 0.03 -0.05 -0.04 7.59 7.75 1puqA10 TRP 83 HZ2 0.08 0.01 -0.08 -0.04 7.44 7.41 1puqA10 TRP 83 HZ3 0.32 -0.02 -0.04 -0.04 7.13 7.35 1puqA10 TRP 83 HH2 0.12 -0.01 -0.04 -0.04 7.19 7.22 1puqA10 PHE 84 H 0.07 0.49 0.53 -0.55 8.34 8.87 1puqA10 PHE 84 HA -0.16 0.26 1.12 -0.75 4.62 5.09 1puqA10 PHE 84 HB2 0.27 0.10 0.18 -0.04 3.15 3.66 1puqA10 PHE 84 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 1puqA10 PHE 84 HD2 -0.27 -0.04 -0.25 -0.04 7.28 6.68 1puqA10 PHE 84 HE2 0.03 -0.00 -0.12 -0.04 7.38 7.24 1puqA10 PHE 84 HZ 0.26 0.08 -0.04 -0.04 7.32 7.57 1puqA10 TRP 85 H 0.08 0.81 0.61 -0.55 7.97 8.91 1puqA10 TRP 85 HA 0.22 -0.03 1.12 -0.75 4.62 5.17 1puqA10 TRP 85 HB2 0.12 -0.14 -0.02 -0.04 3.23 3.14 1puqA10 TRP 85 HB3 0.21 0.38 0.01 -0.04 3.23 3.79 1puqA10 TRP 85 HD1 0.10 -0.05 -0.52 -0.04 7.22 6.72 1puqA10 TRP 85 HE1 0.15 -0.11 -0.12 -0.04 10.20 10.09 1puqA10 TRP 85 HE3 0.27 0.20 -0.16 -0.04 7.59 7.86 1puqA10 TRP 85 HZ2 0.50 -0.01 -0.01 -0.04 7.44 7.88 1puqA10 TRP 85 HZ3 0.25 -0.05 -0.13 -0.04 7.13 7.16 1puqA10 TRP 85 HH2 0.47 -0.04 -0.08 -0.04 7.19 7.50 1puqA10 LEU 86 H 0.40 0.24 -0.37 -0.55 8.37 8.10 1puqA10 LEU 86 HA 0.10 0.11 0.87 -0.75 4.35 4.67 1puqA10 LEU 86 HB2 0.25 -0.04 -0.08 -0.04 1.64 1.72 1puqA10 LEU 86 HB3 0.20 -0.12 -0.07 -0.04 1.64 1.62 1puqA10 LEU 86 HG 0.10 0.02 -0.34 -0.04 1.64 1.38 1puqA10 LEU 86 HD13 0.08 0.02 -0.04 -0.04 0.93 0.95 1puqA10 LEU 86 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1puqA10 VAL 87 H -0.03 0.28 0.12 -0.55 8.24 8.07 1puqA10 VAL 87 HA -0.08 -0.21 0.61 -0.75 4.13 3.70 1puqA10 VAL 87 HB -0.04 0.17 0.15 -0.04 2.12 2.35 1puqA10 VAL 87 HG13 0.04 -0.06 -0.05 -0.04 0.97 0.86 1puqA10 VAL 87 HG23 -0.84 0.02 -0.51 -0.04 0.95 -0.42 1puqA10 GLU 88 H 0.07 0.17 0.36 -0.55 8.60 8.65 1puqA10 GLU 88 HA 0.02 0.21 1.01 -0.75 4.29 4.77 1puqA10 GLU 88 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 1puqA10 GLU 88 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1puqA10 GLU 88 HG2 0.06 0.05 -0.30 -0.04 2.34 2.10 1puqA10 GLU 88 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.32 1puqA10 ARG 89 H 0.06 0.51 0.25 -0.55 8.46 8.74 1puqA10 ARG 89 HA -0.25 0.64 0.62 -0.75 4.34 4.60 1puqA10 ARG 89 HB2 -0.26 -0.04 0.04 -0.04 1.90 1.59 1puqA10 ARG 89 HB3 -0.21 0.19 -0.05 -0.04 1.80 1.69 1puqA10 ARG 89 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.60 1puqA10 ARG 89 HG3 -0.07 -0.06 -0.11 -0.04 1.67 1.40 1puqA10 ARG 89 HD2 -0.09 0.13 -0.20 -0.04 3.22 3.02 1puqA10 ARG 89 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.03 1puqA10 TRP 90 H -0.63 0.25 0.13 -0.55 7.97 7.17 1puqA10 TRP 90 HA -0.03 0.01 0.82 -0.75 4.62 4.66 1puqA10 TRP 90 HB2 -0.07 -0.00 -0.24 -0.04 3.23 2.88 1puqA10 TRP 90 HB3 -0.03 0.04 -0.31 -0.04 3.23 2.88 1puqA10 TRP 90 HD1 -0.11 -0.08 -1.13 -0.04 7.22 5.86 1puqA10 TRP 90 HE1 -0.33 0.28 0.05 -0.04 10.20 10.17 1puqA10 TRP 90 HE3 -0.01 -0.03 -0.40 -0.04 7.59 7.10 1puqA10 TRP 90 HZ2 -1.57 0.00 -0.03 -0.04 7.44 5.80 1puqA10 TRP 90 HZ3 0.10 -0.01 -0.88 -0.04 7.13 6.30 1puqA10 TRP 90 HH2 0.02 -0.05 -0.18 -0.04 7.19 6.94 1puqA10 GLU 91 H 0.21 0.19 -0.18 -0.55 8.60 8.28 1puqA10 GLU 91 HA 0.03 0.11 0.78 -0.75 4.29 4.45 1puqA10 GLU 91 HB2 0.06 0.06 0.14 -0.04 2.09 2.30 1puqA10 GLU 91 HB3 0.10 -0.03 0.23 -0.04 1.99 2.25 1puqA10 GLU 91 HG2 0.08 -0.01 -0.18 -0.04 2.34 2.19 1puqA10 GLU 91 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1puqA10 GLY 92 H 0.06 0.23 0.11 -0.55 8.43 8.28 1puqA10 GLY 92 HA2 0.14 0.01 0.34 -0.51 4.01 3.99 1puqA10 GLY 92 HA3 0.18 0.11 0.72 -0.51 4.01 4.51 1puqA10 GLU 93 H 0.22 0.25 0.15 -0.55 8.60 8.68 1puqA10 GLU 93 HA 0.22 0.19 0.84 -0.75 4.29 4.78 1puqA10 GLU 93 HB2 0.27 -0.03 -0.12 -0.04 2.09 2.17 1puqA10 GLU 93 HB3 0.16 -0.03 0.03 -0.04 1.99 2.10 1puqA10 GLU 93 HG2 0.04 0.15 -0.22 -0.04 2.34 2.27 1puqA10 GLU 93 HG3 0.10 0.01 0.06 -0.04 2.34 2.47 1puqA10 PRO 94 HA -0.45 0.02 0.51 -0.51 4.44 4.02 1puqA10 PRO 94 HB2 -0.85 0.09 -0.05 -0.04 2.28 1.43 1puqA10 PRO 94 HB3 -0.71 -0.01 0.04 -0.04 2.02 1.30 1puqA10 PRO 94 HG2 -2.95 0.06 -0.02 -0.04 2.03 -0.92 1puqA10 PRO 94 HG3 -3.28 -0.03 -0.09 -0.04 2.03 -1.40 1puqA10 PRO 94 HD2 -0.89 0.14 0.16 -0.04 3.68 3.05 1puqA10 PRO 94 HD3 -1.04 0.14 0.13 -0.04 3.65 2.84 1puqA10 TRP 95 H -0.59 0.62 0.34 -0.55 7.97 7.79 1puqA10 TRP 95 HA -0.03 0.17 0.84 -0.75 4.62 4.84 1puqA10 TRP 95 HB2 -0.02 0.05 -0.10 -0.04 3.23 3.11 1puqA10 TRP 95 HB3 -0.04 0.03 -0.13 -0.04 3.23 3.05 1puqA10 TRP 95 HD1 -0.06 0.22 0.01 -0.04 7.22 7.35 1puqA10 TRP 95 HE1 -0.02 -0.02 -0.12 -0.04 10.20 10.00 1puqA10 TRP 95 HE3 -0.02 0.27 -0.09 -0.04 7.59 7.71 1puqA10 TRP 95 HZ2 -0.02 0.12 0.01 -0.04 7.44 7.51 1puqA10 TRP 95 HZ3 -0.02 0.06 0.08 -0.04 7.13 7.21 1puqA10 TRP 95 HH2 -0.02 -0.01 0.10 -0.04 7.19 7.22 1puqA10 GLY 96 H -1.41 0.23 -0.32 -0.55 8.43 6.38 1puqA10 GLY 96 HA2 -0.57 0.16 -0.01 -0.51 4.01 3.08 1puqA10 GLY 96 HA3 -0.30 -0.29 -0.55 -0.51 4.01 2.36 1puqA10 LYS 97 H -0.01 -0.19 0.19 -0.55 8.42 7.85 1puqA10 LYS 97 HA 0.09 0.03 0.32 -0.75 4.32 4.01 1puqA10 LYS 97 HB2 0.09 0.18 -0.34 -0.04 1.87 1.76 1puqA10 LYS 97 HB3 0.05 -0.10 0.21 -0.04 1.79 1.91 1puqA10 LYS 97 HG2 0.08 -0.08 0.14 -0.04 1.46 1.56 1puqA10 LYS 97 HG3 0.15 0.19 0.26 -0.04 1.46 2.02 1puqA10 LYS 97 HD2 0.05 -0.06 0.06 -0.04 1.69 1.70 1puqA10 LYS 97 HD3 0.06 -0.06 0.06 -0.04 1.68 1.70 1puqA10 LYS 97 HE2 0.10 -0.05 0.04 -0.04 2.99 3.04 1puqA10 LYS 97 HE3 0.14 0.17 0.03 -0.04 2.99 3.28 1puqA10 GLU 98 H 0.03 0.24 0.20 -0.55 8.60 8.53 1puqA10 GLU 98 HA 0.01 0.01 0.46 -0.75 4.29 4.02 1puqA10 GLU 98 HB2 -0.01 0.03 -0.11 -0.04 2.09 1.97 1puqA10 GLU 98 HB3 0.01 -0.12 0.20 -0.04 1.99 2.04 1puqA10 GLU 98 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 1puqA10 GLU 98 HG3 0.04 0.16 0.11 -0.04 2.34 2.62 1puqA10 GLY 99 H 0.04 0.06 -0.57 -0.55 8.43 7.41 1puqA10 GLY 99 HA2 0.03 0.05 0.25 -0.51 4.01 3.82 1puqA10 GLY 99 HA3 0.01 0.13 0.74 -0.51 4.01 4.38 1puqA10 GLN 100 H 0.00 0.18 -0.06 -0.55 8.47 8.04 1puqA10 GLN 100 HA 0.04 0.21 0.94 -0.75 4.36 4.79 1puqA10 GLN 100 HB2 0.03 0.16 -0.20 -0.04 2.15 2.09 1puqA10 GLN 100 HB3 0.08 -0.05 0.06 -0.04 2.02 2.06 1puqA10 GLN 100 HG2 0.02 -0.09 0.01 -0.04 2.40 2.30 1puqA10 GLN 100 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.29 1puqA10 GLN 100 HE21 0.02 0.52 0.18 -0.04 6.97 7.65 1puqA10 GLN 100 HE22 0.06 -0.18 0.06 -0.04 7.69 7.60 1puqA10 PRO 101 HA 0.14 0.01 0.29 -0.51 4.44 4.37 1puqA10 PRO 101 HB2 0.04 0.05 0.02 -0.04 2.28 2.34 1puqA10 PRO 101 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 1puqA10 PRO 101 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1puqA10 PRO 101 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 1puqA10 PRO 101 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1puqA10 PRO 101 HD3 0.04 0.27 0.18 -0.04 3.65 4.10 1puqA10 GLY 102 H 0.36 0.16 0.12 -0.55 8.43 8.51 1puqA10 GLY 102 HA2 0.02 0.11 0.89 -0.51 4.01 4.53 1puqA10 GLY 102 HA3 -0.13 0.32 0.28 -0.51 4.01 3.97 1puqA10 GLU 103 H 0.08 0.25 0.17 -0.55 8.60 8.56 1puqA10 GLU 103 HA 0.07 0.19 0.91 -0.75 4.29 4.70 1puqA10 GLU 103 HB2 -0.01 0.01 -0.09 -0.04 2.09 1.96 1puqA10 GLU 103 HB3 0.01 0.02 -0.13 -0.04 1.99 1.85 1puqA10 GLU 103 HG2 -0.27 0.01 0.02 -0.04 2.34 2.06 1puqA10 GLU 103 HG3 -0.34 0.03 0.08 -0.04 2.34 2.08 1puqA10 TRP 104 H -0.32 0.14 0.08 -0.55 7.97 7.33 1puqA10 TRP 104 HA 0.38 0.06 0.29 -0.75 4.62 4.60 1puqA10 TRP 104 HB2 0.18 0.01 0.10 -0.04 3.23 3.47 1puqA10 TRP 104 HB3 0.29 -0.06 -0.08 -0.04 3.23 3.33 1puqA10 TRP 104 HD1 0.43 0.01 -0.15 -0.04 7.22 7.47 1puqA10 TRP 104 HE1 0.12 0.08 0.04 -0.04 10.20 10.39 1puqA10 TRP 104 HE3 0.09 -0.02 0.02 -0.04 7.59 7.64 1puqA10 TRP 104 HZ2 0.19 0.05 0.03 -0.04 7.44 7.67 1puqA10 TRP 104 HZ3 0.05 -0.00 0.02 -0.04 7.13 7.16 1puqA10 TRP 104 HH2 0.09 0.01 0.02 -0.04 7.19 7.26 1puqA10 MET 105 H 0.32 0.59 0.32 -0.55 8.47 9.16 1puqA10 MET 105 HA 0.15 0.14 0.90 -0.75 4.52 4.97 1puqA10 MET 105 HB2 0.08 0.02 -0.04 -0.04 2.15 2.17 1puqA10 MET 105 HB3 0.09 0.00 -0.07 -0.04 2.03 2.01 1puqA10 MET 105 HG2 0.14 0.21 0.27 -0.04 2.63 3.21 1puqA10 MET 105 HG3 0.09 -0.03 0.00 -0.04 2.56 2.58 1puqA10 MET 105 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1puqA10 SER 106 H 0.09 0.19 0.12 -0.55 8.46 8.32 1puqA10 SER 106 HA 0.09 0.01 0.62 -0.75 4.49 4.46 1puqA10 SER 106 HB2 0.07 0.04 0.17 -0.04 3.95 4.18 1puqA10 SER 106 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 1puqA10 LEU 107 H 0.08 0.16 0.35 -0.55 8.37 8.41 1puqA10 LEU 107 HA 0.05 0.09 0.31 -0.75 4.35 4.05 1puqA10 LEU 107 HB2 0.07 -0.01 0.13 -0.04 1.64 1.79 1puqA10 LEU 107 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1puqA10 LEU 107 HG 0.01 0.02 -0.03 -0.04 1.64 1.61 1puqA10 LEU 107 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1puqA10 LEU 107 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1puqA10 VAL 108 H 0.04 0.01 -0.51 -0.55 8.24 7.23 1puqA10 VAL 108 HA 0.02 0.08 0.32 -0.75 4.13 3.79 1puqA10 VAL 108 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 1puqA10 VAL 108 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 1puqA10 VAL 108 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1puqA10 GLY 109 H 0.03 0.26 -0.90 -0.55 8.43 7.27 1puqA10 GLY 109 HA2 0.01 0.22 0.82 -0.51 4.01 4.55 1puqA10 GLY 109 HA3 0.02 -0.07 0.29 -0.51 4.01 3.74 1puqA10 LEU 110 H 0.00 0.35 -0.05 -0.55 8.37 8.12 1puqA10 LEU 110 HA -0.01 0.02 0.38 -0.75 4.35 3.99 1puqA10 LEU 110 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 1puqA10 LEU 110 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 1puqA10 LEU 110 HG -0.07 -0.09 0.03 -0.04 1.64 1.47 1puqA10 LEU 110 HD13 0.18 0.00 -0.05 -0.04 0.93 1.01 1puqA10 LEU 110 HD23 -0.23 -0.02 -0.34 -0.04 0.89 0.25 1puqA10 ASN 111 H -0.07 0.17 0.11 -0.55 8.53 8.20 1puqA10 ASN 111 HA -0.02 0.18 0.86 -0.75 4.76 5.03 1puqA10 ASN 111 HB2 -0.02 0.10 0.16 -0.04 2.88 3.08 1puqA10 ASN 111 HB3 0.00 -0.08 0.25 -0.04 2.79 2.92 1puqA10 ASN 111 HD21 0.03 -0.26 0.05 -0.04 7.03 6.81 1puqA10 ASN 111 HD22 0.02 0.10 0.03 -0.04 7.74 7.85 1puqA10 ALA 112 H -0.03 0.34 0.04 -0.55 8.40 8.20 1puqA10 ALA 112 HA -0.42 0.12 0.36 -0.75 4.34 3.64 1puqA10 ALA 112 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1puqA10 ASP 113 H 0.08 -0.03 -0.23 -0.55 8.40 7.67 1puqA10 ASP 113 HA 0.12 0.15 0.50 -0.75 4.63 4.65 1puqA10 ASP 113 HB2 0.06 -0.02 0.05 -0.04 2.71 2.75 1puqA10 ASP 113 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1puqA10 ASP 114 H 0.09 -0.08 -0.16 -0.55 8.40 7.70 1puqA10 ASP 114 HA 0.05 0.03 0.44 -0.75 4.63 4.39 1puqA10 ASP 114 HB2 0.03 -0.11 0.16 -0.04 2.71 2.75 1puqA10 ASP 114 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1puqA10 PHE 115 H 0.32 0.23 -0.27 -0.55 8.34 8.06 1puqA10 PHE 115 HA -0.05 -0.03 0.23 -0.75 4.62 4.02 1puqA10 PHE 115 HB2 -0.11 0.02 -0.07 -0.04 3.15 2.95 1puqA10 PHE 115 HB3 -0.07 0.08 0.12 -0.04 3.06 3.14 1puqA10 PHE 115 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.13 1puqA10 PHE 115 HE2 0.21 -0.05 -0.05 -0.04 7.38 7.46 1puqA10 PHE 115 HZ 0.14 -0.08 -0.48 -0.04 7.32 6.86 1puqA10 PRO 116 HA -0.22 0.13 0.38 -0.51 4.44 4.21 1puqA10 PRO 116 HB2 -0.31 -0.18 -0.04 -0.04 2.28 1.71 1puqA10 PRO 116 HB3 -0.18 0.05 0.09 -0.04 2.02 1.94 1puqA10 PRO 116 HG2 -0.54 -0.02 0.03 -0.04 2.03 1.47 1puqA10 PRO 116 HG3 -0.13 0.03 0.03 -0.04 2.03 1.93 1puqA10 PRO 116 HD2 -0.05 0.10 0.03 -0.04 3.68 3.73 1puqA10 PRO 116 HD3 -0.11 0.16 0.05 -0.04 3.65 3.71 1puqA10 PRO 117 HA -0.02 0.23 0.46 -0.51 4.44 4.59 1puqA10 PRO 117 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1puqA10 PRO 117 HB3 0.00 0.12 0.14 -0.04 2.02 2.24 1puqA10 PRO 117 HG2 -0.05 -0.08 0.13 -0.04 2.03 1.99 1puqA10 PRO 117 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 1puqA10 PRO 117 HD2 -0.12 0.01 0.24 -0.04 3.68 3.77 1puqA10 PRO 117 HD3 -0.08 0.36 0.21 -0.04 3.65 4.10 1puqA10 ALA 118 H -0.08 0.18 -0.07 -0.55 8.40 7.88 1puqA10 ALA 118 HA 0.06 0.12 0.46 -0.75 4.34 4.23 1puqA10 ALA 118 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1puqA10 ASN 119 H -0.18 0.21 -0.92 -0.55 8.53 7.09 1puqA10 ASN 119 HA 0.22 0.15 0.72 -0.75 4.76 5.09 1puqA10 ASN 119 HB2 -0.41 0.13 -0.03 -0.04 2.88 2.53 1puqA10 ASN 119 HB3 0.20 -0.05 0.10 -0.04 2.79 3.00 1puqA10 ASN 119 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1puqA10 ASN 119 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1puqA10 GLU 120 H 0.08 0.36 -0.41 -0.55 8.60 8.09 1puqA10 GLU 120 HA 0.62 0.04 0.47 -0.75 4.29 4.67 1puqA10 GLU 120 HB2 0.14 0.42 0.20 -0.04 2.09 2.80 1puqA10 GLU 120 HB3 0.11 -0.05 -0.08 -0.04 1.99 1.93 1puqA10 GLU 120 HG2 0.15 -0.08 -0.04 -0.04 2.34 2.33 1puqA10 GLU 120 HG3 0.46 -0.03 0.03 -0.04 2.34 2.76 1puqA10 PRO 121 HA -0.07 0.07 0.27 -0.51 4.44 4.21 1puqA10 PRO 121 HB2 -0.32 -0.00 -0.08 -0.04 2.28 1.84 1puqA10 PRO 121 HB3 -0.28 0.04 0.02 -0.04 2.02 1.76 1puqA10 PRO 121 HG2 -0.44 0.12 0.00 -0.04 2.03 1.67 1puqA10 PRO 121 HG3 -0.15 0.04 0.02 -0.04 2.03 1.89 1puqA10 PRO 121 HD2 0.05 0.05 -0.34 -0.04 3.68 3.40 1puqA10 PRO 121 HD3 0.03 0.15 -0.02 -0.04 3.65 3.77 1puqA10 VAL 122 H 0.04 0.21 -0.57 -0.55 8.24 7.36 1puqA10 VAL 122 HA -0.22 0.11 0.51 -0.75 4.13 3.78 1puqA10 VAL 122 HB -0.38 0.06 0.02 -0.04 2.12 1.78 1puqA10 VAL 122 HG13 -1.52 -0.01 -0.12 -0.04 0.97 -0.72 1puqA10 VAL 122 HG23 0.11 0.01 -0.06 -0.04 0.95 0.97 1puqA10 ILE 123 H 0.08 0.24 -0.02 -0.55 8.25 8.00 1puqA10 ILE 123 HA -0.06 0.01 0.42 -0.75 4.18 3.79 1puqA10 ILE 123 HB -0.00 0.09 0.10 -0.04 1.89 2.04 1puqA10 ILE 123 HG12 0.18 -0.01 0.06 -0.04 1.49 1.68 1puqA10 ILE 123 HG13 -1.04 0.09 -0.04 -0.04 1.21 0.18 1puqA10 ILE 123 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1puqA10 ILE 123 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.84 1puqA10 ALA 124 H 0.02 0.98 -0.20 -0.55 8.40 8.65 1puqA10 ALA 124 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 1puqA10 ALA 124 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.31 1puqA10 LYS 125 H -0.05 0.29 -0.68 -0.55 8.42 7.42 1puqA10 LYS 125 HA -0.04 0.10 0.54 -0.75 4.32 4.17 1puqA10 LYS 125 HB2 -0.10 0.13 0.14 -0.04 1.87 2.00 1puqA10 LYS 125 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.64 1puqA10 LYS 125 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.33 1puqA10 LYS 125 HG3 -0.13 -0.04 0.01 -0.04 1.46 1.26 1puqA10 LYS 125 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.51 1puqA10 LYS 125 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 1puqA10 LYS 125 HE2 -0.04 0.05 0.13 -0.04 2.99 3.09 1puqA10 LYS 125 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.89 1puqA10 LEU 126 H 0.03 0.24 0.02 -0.55 8.37 8.12 1puqA10 LEU 126 HA 0.07 0.11 0.51 -0.75 4.35 4.29 1puqA10 LEU 126 HB2 0.44 -0.00 0.05 -0.04 1.64 2.09 1puqA10 LEU 126 HB3 0.06 0.00 0.05 -0.04 1.64 1.71 1puqA10 LEU 126 HG 0.11 -0.04 -0.04 -0.04 1.64 1.63 1puqA10 LEU 126 HD13 0.01 0.00 -0.19 -0.04 0.93 0.72 1puqA10 LEU 126 HD23 0.19 -0.00 0.04 -0.04 0.89 1.07 1puqA10 LYS 127 H -0.00 0.85 -0.05 -0.55 8.42 8.66 1puqA10 LYS 127 HA -0.01 0.00 0.34 -0.75 4.32 3.89 1puqA10 LYS 127 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.75 1puqA10 LYS 127 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 1puqA10 LYS 127 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 1puqA10 LYS 127 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 1puqA10 LYS 127 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.52 1puqA10 LYS 127 HD3 -0.01 -0.04 -0.13 -0.04 1.68 1.47 1puqA10 LYS 127 HE2 0.01 0.08 -0.08 -0.04 2.99 2.95 1puqA10 LYS 127 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1puqA10 ARG 128 H -0.00 0.25 -0.48 -0.55 8.46 7.67 1puqA10 ARG 128 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 1puqA10 ARG 128 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 1puqA10 ARG 128 HB3 -0.01 0.19 0.01 -0.04 1.80 1.95 1puqA10 ARG 128 HG2 -0.01 0.14 -0.04 -0.04 1.67 1.73 1puqA10 ARG 128 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.64 1puqA10 ARG 128 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 1puqA10 ARG 128 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1puqA10 LEU 129 H 0.01 0.24 -1.09 -0.55 8.37 6.99 1puqA10 LEU 129 HA 0.02 0.08 0.18 -0.75 4.35 3.87 1puqA10 LEU 129 HB2 0.01 0.12 -0.43 -0.04 1.64 1.29 1puqA10 LEU 129 HB3 0.01 -0.10 0.11 -0.04 1.64 1.62 1puqA10 LEU 129 HG 0.02 -0.13 0.04 -0.04 1.64 1.53 1puqA10 LEU 129 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 1puqA10 LEU 129 HD23 0.01 0.05 0.08 -0.04 0.89 1.00