============================================================================= 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 6.405 6.322 -2.417 -99.200 -91.000 HIS 28 0.900 -6.321 18.459 7.719 -99.200 -91.000 PHE 35 1.000 0.916 0.902 3.204 -99.200 -91.000 HIS 64 0.900 6.493 -4.214 -4.950 -99.200 -91.000 PHE 65 1.000 7.495 -11.251 -7.202 -99.200 -91.000 PHE 68 1.000 2.974 -5.864 6.267 -99.200 -91.000 TYR 73 0.840 -10.734 -5.753 6.868 -99.200 -91.000 PHE 75 1.000 -15.306 -2.685 8.670 -99.200 -91.000 HIS 79 0.900 -18.868 -9.365 1.503 -99.200 -91.000 TRP 83 1.040 -4.957 -9.885 -0.961 -99.200 -91.000 TRP6 83 1.020 -4.198 -11.854 -2.013 -99.200 -91.000 PHE 84 1.000 -1.970 -3.518 3.905 -99.200 -91.000 TRP 85 1.040 1.134 -8.306 -2.530 -99.200 -91.000 TRP6 85 1.020 1.878 -10.251 -3.640 -99.200 -91.000 TRP 90 1.040 12.296 4.005 -4.716 -99.200 -91.000 TRP6 90 1.020 11.997 4.148 -2.382 -99.200 -91.000 TRP 95 1.040 7.114 6.792 -12.370 -99.200 -91.000 TRP6 95 1.020 5.554 5.878 -13.889 -99.200 -91.000 TRP 104 1.040 13.397 8.610 -0.313 -99.200 -91.000 TRP6 104 1.020 15.502 9.675 -0.361 -99.200 -91.000 PHE 115 1.000 -4.214 2.417 8.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1puqA4 MET 1 HA 0.08 0.06 0.11 -0.75 4.52 4.01 1puqA4 MET 1 HB2 0.12 -0.07 0.12 -0.04 2.15 2.28 1puqA4 MET 1 HB3 0.06 0.00 0.09 -0.04 2.03 2.15 1puqA4 MET 1 HG2 0.04 -0.00 0.02 -0.04 2.63 2.65 1puqA4 MET 1 HG3 0.05 0.01 -0.11 -0.04 2.56 2.46 1puqA4 MET 1 HE3 0.03 -0.00 0.00 -0.04 2.10 2.08 1puqA4 LYS 2 H 0.06 0.25 0.10 -0.55 8.42 8.28 1puqA4 LYS 2 HA 0.06 0.13 0.98 -0.75 4.32 4.74 1puqA4 LYS 2 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 1puqA4 LYS 2 HB3 0.02 -0.03 0.16 -0.04 1.79 1.91 1puqA4 LYS 2 HG2 0.02 0.08 -0.01 -0.04 1.46 1.51 1puqA4 LYS 2 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1puqA4 LYS 2 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1puqA4 LYS 2 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1puqA4 LYS 2 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1puqA4 LYS 2 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1puqA4 LYS 3 H 0.08 0.16 0.10 -0.55 8.42 8.21 1puqA4 LYS 3 HA 0.15 0.18 0.59 -0.75 4.32 4.48 1puqA4 LYS 3 HB2 0.04 -0.02 0.00 -0.04 1.87 1.85 1puqA4 LYS 3 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1puqA4 LYS 3 HG2 -0.01 0.02 0.07 -0.04 1.46 1.51 1puqA4 LYS 3 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 1puqA4 LYS 3 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1puqA4 LYS 3 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1puqA4 LYS 3 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.84 1puqA4 LYS 3 HE3 -0.01 -0.02 -0.29 -0.04 2.99 2.64 1puqA4 LEU 4 H 0.05 0.64 0.41 -0.55 8.37 8.93 1puqA4 LEU 4 HA 0.00 0.08 0.81 -0.75 4.35 4.48 1puqA4 LEU 4 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 1puqA4 LEU 4 HB3 0.01 0.14 -0.15 -0.04 1.64 1.59 1puqA4 LEU 4 HG 0.01 -0.00 0.31 -0.04 1.64 1.92 1puqA4 LEU 4 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 1puqA4 LEU 4 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1puqA4 GLN 5 H -0.02 0.15 0.17 -0.55 8.47 8.22 1puqA4 GLN 5 HA 0.01 0.20 1.03 -0.75 4.36 4.84 1puqA4 GLN 5 HB2 -0.09 -0.09 0.01 -0.04 2.15 1.94 1puqA4 GLN 5 HB3 -0.15 0.02 -0.03 -0.04 2.02 1.81 1puqA4 GLN 5 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 1puqA4 GLN 5 HG3 -0.04 0.01 -0.08 -0.04 2.39 2.24 1puqA4 GLN 5 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.77 1puqA4 GLN 5 HE22 -0.12 0.06 -0.09 -0.04 7.69 7.51 1puqA4 ILE 6 H 0.03 0.60 0.34 -0.55 8.25 8.67 1puqA4 ILE 6 HA -0.02 -0.17 0.83 -0.75 4.18 4.06 1puqA4 ILE 6 HB 0.05 0.04 -0.10 -0.04 1.89 1.85 1puqA4 ILE 6 HG12 0.02 0.08 0.07 -0.04 1.49 1.62 1puqA4 ILE 6 HG13 -0.01 -0.09 0.33 -0.04 1.21 1.40 1puqA4 ILE 6 HG23 0.11 0.01 -0.05 -0.04 0.93 0.95 1puqA4 ILE 6 HD13 -0.01 -0.03 0.05 -0.04 0.88 0.86 1puqA4 ALA 7 H -0.04 0.07 0.12 -0.55 8.40 8.01 1puqA4 ALA 7 HA 0.25 0.23 1.18 -0.75 4.34 5.24 1puqA4 ALA 7 HB3 -0.07 -0.03 -0.05 -0.04 1.41 1.22 1puqA4 VAL 8 H 0.10 0.98 0.53 -0.55 8.24 9.30 1puqA4 VAL 8 HA -0.10 0.28 1.23 -0.75 4.13 4.78 1puqA4 VAL 8 HB -0.14 0.32 0.10 -0.04 2.12 2.36 1puqA4 VAL 8 HG13 -0.45 0.01 -0.13 -0.04 0.97 0.37 1puqA4 VAL 8 HG23 -1.00 -0.08 -0.12 -0.04 0.95 -0.30 1puqA4 GLY 9 H -0.20 0.44 0.01 -0.55 8.43 8.14 1puqA4 GLY 9 HA2 -0.06 0.35 0.77 -0.51 4.01 4.56 1puqA4 GLY 9 HA3 -0.13 -0.02 0.14 -0.51 4.01 3.49 1puqA4 ILE 10 H -0.34 0.37 0.10 -0.55 8.25 7.83 1puqA4 ILE 10 HA -0.25 0.08 0.49 -0.75 4.18 3.74 1puqA4 ILE 10 HB -0.12 -0.02 -0.05 -0.04 1.89 1.66 1puqA4 ILE 10 HG12 -0.78 -0.02 0.01 -0.04 1.49 0.67 1puqA4 ILE 10 HG13 -0.29 0.04 0.12 -0.04 1.21 1.04 1puqA4 ILE 10 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.75 1puqA4 ILE 10 HD13 -0.48 -0.00 -0.07 -0.04 0.88 0.29 1puqA4 ILE 11 H -0.21 0.25 0.22 -0.55 8.25 7.96 1puqA4 ILE 11 HA -0.03 -0.02 0.35 -0.75 4.18 3.73 1puqA4 ILE 11 HB -0.26 -0.10 0.04 -0.04 1.89 1.54 1puqA4 ILE 11 HG12 -0.21 0.10 0.01 -0.04 1.49 1.35 1puqA4 ILE 11 HG13 -0.24 0.08 0.18 -0.04 1.21 1.18 1puqA4 ILE 11 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 1puqA4 ILE 11 HD13 -0.08 0.00 0.00 -0.04 0.88 0.77 1puqA4 ARG 12 H 0.22 0.03 -0.12 -0.55 8.46 8.05 1puqA4 ARG 12 HA 0.26 0.11 0.60 -0.75 4.34 4.55 1puqA4 ARG 12 HB2 0.13 -0.01 -0.42 -0.04 1.90 1.56 1puqA4 ARG 12 HB3 0.08 0.21 -0.19 -0.04 1.80 1.86 1puqA4 ARG 12 HG2 0.11 -0.09 -0.15 -0.04 1.67 1.50 1puqA4 ARG 12 HG3 0.09 0.21 0.11 -0.04 1.67 2.03 1puqA4 ARG 12 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1puqA4 ARG 12 HD3 0.06 -0.06 -0.09 -0.04 3.22 3.09 1puqA4 ASN 13 H 0.24 1.09 0.42 -0.55 8.53 9.73 1puqA4 ASN 13 HA -1.55 0.14 0.49 -0.75 4.76 3.09 1puqA4 ASN 13 HB2 0.22 0.04 -0.05 -0.04 2.88 3.05 1puqA4 ASN 13 HB3 -0.17 -0.18 -0.00 -0.04 2.79 2.39 1puqA4 ASN 13 HD21 -2.11 0.09 0.02 -0.04 7.03 4.99 1puqA4 ASN 13 HD22 -0.37 0.02 -0.03 -0.04 7.74 7.32 1puqA4 GLU 14 H -0.78 0.17 0.13 -0.55 8.60 7.58 1puqA4 GLU 14 HA -0.28 0.19 0.59 -0.75 4.29 4.04 1puqA4 GLU 14 HB2 -0.46 0.03 0.14 -0.04 2.09 1.76 1puqA4 GLU 14 HB3 -0.47 -0.00 0.11 -0.04 1.99 1.58 1puqA4 GLU 14 HG2 -0.19 -0.00 0.12 -0.04 2.34 2.22 1puqA4 GLU 14 HG3 -0.18 0.02 0.20 -0.04 2.34 2.34 1puqA4 ASN 15 H -0.18 -0.00 -0.60 -0.55 8.53 7.20 1puqA4 ASN 15 HA -0.06 0.25 0.73 -0.75 4.76 4.93 1puqA4 ASN 15 HB2 -0.06 0.06 -0.17 -0.04 2.88 2.68 1puqA4 ASN 15 HB3 0.01 -0.05 0.03 -0.04 2.79 2.73 1puqA4 ASN 15 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.05 1puqA4 ASN 15 HD22 0.06 0.02 -0.01 -0.04 7.74 7.76 1puqA4 ASN 16 H -0.04 0.27 -0.12 -0.55 8.53 8.10 1puqA4 ASN 16 HA 0.02 0.09 0.28 -0.75 4.76 4.40 1puqA4 ASN 16 HB2 0.03 -0.01 0.17 -0.04 2.88 3.04 1puqA4 ASN 16 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 1puqA4 ASN 16 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.92 1puqA4 ASN 16 HD22 0.05 -0.12 0.02 -0.04 7.74 7.65 1puqA4 GLU 17 H 0.04 -0.14 -0.75 -0.55 8.60 7.19 1puqA4 GLU 17 HA 0.12 0.06 0.97 -0.75 4.29 4.68 1puqA4 GLU 17 HB2 0.22 0.15 -0.34 -0.04 2.09 2.08 1puqA4 GLU 17 HB3 0.13 0.10 -0.21 -0.04 1.99 1.97 1puqA4 GLU 17 HG2 0.05 -0.24 -0.20 -0.04 2.34 1.91 1puqA4 GLU 17 HG3 0.24 -0.08 -0.27 -0.04 2.34 2.19 1puqA4 ILE 18 H 0.19 0.80 0.40 -0.55 8.25 9.09 1puqA4 ILE 18 HA 0.41 0.25 1.10 -0.75 4.18 5.19 1puqA4 ILE 18 HB 0.11 -0.11 -0.03 -0.04 1.89 1.81 1puqA4 ILE 18 HG12 0.12 0.06 -0.98 -0.04 1.49 0.65 1puqA4 ILE 18 HG13 0.16 -0.07 -0.61 -0.04 1.21 0.65 1puqA4 ILE 18 HG23 0.01 -0.04 -0.34 -0.04 0.93 0.52 1puqA4 ILE 18 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.69 1puqA4 PHE 19 H 0.30 0.37 0.11 -0.55 8.34 8.57 1puqA4 PHE 19 HA 0.18 0.25 0.49 -0.75 4.62 4.78 1puqA4 PHE 19 HB2 0.17 -0.04 -0.35 -0.04 3.15 2.89 1puqA4 PHE 19 HB3 -0.57 -0.01 0.02 -0.04 3.06 2.46 1puqA4 PHE 19 HD2 -0.44 -0.07 -0.24 -0.04 7.28 6.50 1puqA4 PHE 19 HE2 -0.20 -0.00 -0.06 -0.04 7.38 7.08 1puqA4 PHE 19 HZ -0.12 0.02 -0.09 -0.04 7.32 7.10 1puqA4 ILE 20 H 0.05 0.29 0.27 -0.55 8.25 8.32 1puqA4 ILE 20 HA -0.38 0.14 0.91 -0.75 4.18 4.09 1puqA4 ILE 20 HB -0.10 0.06 -0.25 -0.04 1.89 1.56 1puqA4 ILE 20 HG12 0.04 0.07 -0.21 -0.04 1.49 1.36 1puqA4 ILE 20 HG13 0.04 -0.02 0.11 -0.04 1.21 1.29 1puqA4 ILE 20 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.60 1puqA4 ILE 20 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1puqA4 THR 21 H -0.26 0.30 0.32 -0.55 8.28 8.10 1puqA4 THR 21 HA 0.05 0.04 0.39 -0.75 4.39 4.11 1puqA4 THR 21 HB 0.01 0.26 0.01 -0.04 4.32 4.57 1puqA4 THR 21 HG23 -0.09 -0.06 -0.02 -0.04 1.22 1.01 1puqA4 ARG 22 H 0.03 0.26 0.18 -0.55 8.46 8.38 1puqA4 ARG 22 HA -0.02 0.11 0.90 -0.75 4.34 4.58 1puqA4 ARG 22 HB2 0.00 0.07 -0.09 -0.04 1.90 1.85 1puqA4 ARG 22 HB3 0.02 -0.07 0.12 -0.04 1.80 1.84 1puqA4 ARG 22 HG2 0.02 -0.09 -0.06 -0.04 1.67 1.49 1puqA4 ARG 22 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 1puqA4 ARG 22 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 1puqA4 ARG 22 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1puqA4 ARG 23 H -0.00 0.20 -0.02 -0.55 8.46 8.08 1puqA4 ARG 23 HA 0.00 0.20 0.13 -0.75 4.34 3.92 1puqA4 ARG 23 HB2 0.03 -0.11 -0.29 -0.04 1.90 1.49 1puqA4 ARG 23 HB3 0.02 0.04 -0.10 -0.04 1.80 1.72 1puqA4 ARG 23 HG2 0.02 0.25 -0.19 -0.04 1.67 1.72 1puqA4 ARG 23 HG3 0.05 -0.37 -0.20 -0.04 1.67 1.11 1puqA4 ARG 23 HD2 0.02 -0.30 -0.02 -0.04 3.22 2.89 1puqA4 ARG 23 HD3 0.04 0.41 -0.36 -0.04 3.22 3.27 1puqA4 ALA 24 H 0.02 -0.11 0.26 -0.55 8.40 8.03 1puqA4 ALA 24 HA 0.02 0.19 0.24 -0.75 4.34 4.04 1puqA4 ALA 24 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1puqA4 ALA 25 H 0.01 0.17 0.21 -0.55 8.40 8.25 1puqA4 ALA 25 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1puqA4 ALA 25 HB3 -0.00 0.05 0.02 -0.04 1.41 1.43 1puqA4 ASP 26 H 0.01 0.02 -0.51 -0.55 8.40 7.38 1puqA4 ASP 26 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 1puqA4 ASP 26 HB2 0.01 -0.12 0.05 -0.04 2.71 2.61 1puqA4 ASP 26 HB3 0.00 0.21 0.23 -0.04 2.70 3.11 1puqA4 ALA 27 H 0.02 0.09 0.09 -0.55 8.40 8.05 1puqA4 ALA 27 HA 0.04 0.03 0.31 -0.75 4.34 3.96 1puqA4 ALA 27 HB3 0.03 0.04 -0.07 -0.04 1.41 1.37 1puqA4 HIS 28 H 0.10 0.20 0.11 -0.55 8.41 8.27 1puqA4 HIS 28 HA -0.00 0.12 0.95 -0.75 4.63 4.95 1puqA4 HIS 28 HB2 -0.00 0.02 -0.03 -0.04 3.26 3.21 1puqA4 HIS 28 HB3 -0.00 0.03 0.17 -0.04 3.20 3.35 1puqA4 HIS 28 HD2 -0.00 -0.19 0.08 -0.04 6.97 6.81 1puqA4 HIS 28 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.71 1puqA4 MET 29 H 0.13 0.11 0.10 -0.55 8.47 8.26 1puqA4 MET 29 HA -0.17 0.11 0.43 -0.75 4.52 4.13 1puqA4 MET 29 HB2 -0.02 0.07 -0.48 -0.04 2.15 1.67 1puqA4 MET 29 HB3 -0.02 0.01 0.06 -0.04 2.03 2.04 1puqA4 MET 29 HG2 -0.07 -0.08 0.12 -0.04 2.63 2.55 1puqA4 MET 29 HG3 -0.07 0.08 0.12 -0.04 2.56 2.64 1puqA4 MET 29 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1puqA4 ALA 30 H 0.11 0.13 0.17 -0.55 8.40 8.26 1puqA4 ALA 30 HA 0.02 0.06 0.54 -0.75 4.34 4.21 1puqA4 ALA 30 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1puqA4 ASN 31 H -0.04 -0.04 -0.38 -0.55 8.53 7.52 1puqA4 ASN 31 HA 0.01 0.33 0.63 -0.75 4.76 4.98 1puqA4 ASN 31 HB2 -0.06 -0.14 0.05 -0.04 2.88 2.70 1puqA4 ASN 31 HB3 -0.07 -0.00 -0.05 -0.04 2.79 2.63 1puqA4 ASN 31 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.89 1puqA4 ASN 31 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1puqA4 LYS 32 H -0.03 0.11 -0.58 -0.55 8.42 7.36 1puqA4 LYS 32 HA -0.06 0.21 0.82 -0.75 4.32 4.53 1puqA4 LYS 32 HB2 -0.05 -0.06 0.01 -0.04 1.87 1.73 1puqA4 LYS 32 HB3 -0.04 0.02 0.14 -0.04 1.79 1.86 1puqA4 LYS 32 HG2 -0.06 0.01 0.07 -0.04 1.46 1.43 1puqA4 LYS 32 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1puqA4 LYS 32 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1puqA4 LYS 32 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1puqA4 LYS 32 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.85 1puqA4 LYS 32 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1puqA4 LEU 33 H -0.00 0.40 -0.45 -0.55 8.37 7.77 1puqA4 LEU 33 HA -0.05 0.25 0.59 -0.75 4.35 4.39 1puqA4 LEU 33 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1puqA4 LEU 33 HB3 0.03 -0.04 -0.14 -0.04 1.64 1.44 1puqA4 LEU 33 HG -0.09 -0.03 -0.12 -0.04 1.64 1.36 1puqA4 LEU 33 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.54 1puqA4 LEU 33 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.82 1puqA4 GLU 34 H -0.12 0.50 0.54 -0.55 8.60 8.97 1puqA4 GLU 34 HA -0.56 0.11 0.86 -0.75 4.29 3.95 1puqA4 GLU 34 HB2 -0.10 0.08 -0.10 -0.04 2.09 1.94 1puqA4 GLU 34 HB3 -0.12 0.05 0.02 -0.04 1.99 1.90 1puqA4 GLU 34 HG2 -0.34 -0.12 0.14 -0.04 2.34 1.97 1puqA4 GLU 34 HG3 0.03 0.00 -0.02 -0.04 2.34 2.31 1puqA4 PHE 35 H -0.44 0.16 0.16 -0.55 8.34 7.67 1puqA4 PHE 35 HA -0.27 0.06 1.04 -0.75 4.62 4.70 1puqA4 PHE 35 HB2 -0.24 0.08 -0.08 -0.04 3.15 2.87 1puqA4 PHE 35 HB3 -0.29 0.01 0.07 -0.04 3.06 2.80 1puqA4 PHE 35 HD2 -0.19 0.05 -0.04 -0.04 7.28 7.05 1puqA4 PHE 35 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 1puqA4 PHE 35 HZ 0.24 -0.00 -0.07 -0.04 7.32 7.44 1puqA4 PRO 36 HA -0.03 0.03 0.39 -0.51 4.44 4.32 1puqA4 PRO 36 HB2 -0.07 -0.01 0.06 -0.04 2.28 2.22 1puqA4 PRO 36 HB3 -0.03 0.09 0.25 -0.04 2.02 2.29 1puqA4 PRO 36 HG2 -0.16 0.12 0.12 -0.04 2.03 2.06 1puqA4 PRO 36 HG3 -0.11 0.07 0.14 -0.04 2.03 2.09 1puqA4 PRO 36 HD2 -0.25 0.07 0.30 -0.04 3.68 3.76 1puqA4 PRO 36 HD3 -0.32 0.13 0.21 -0.04 3.65 3.63 1puqA4 GLY 37 H -0.05 0.07 0.20 -0.55 8.43 8.10 1puqA4 GLY 37 HA2 -0.08 -0.08 0.37 -0.51 4.01 3.71 1puqA4 GLY 37 HA3 -0.07 0.19 1.19 -0.51 4.01 4.80 1puqA4 GLY 38 H -0.04 0.13 0.17 -0.55 8.43 8.14 1puqA4 GLY 38 HA2 -0.03 0.08 1.00 -0.51 4.01 4.55 1puqA4 GLY 38 HA3 -0.02 0.13 0.33 -0.51 4.01 3.94 1puqA4 LYS 39 H -0.04 0.17 0.25 -0.55 8.42 8.25 1puqA4 LYS 39 HA -0.04 0.06 0.39 -0.75 4.32 3.98 1puqA4 LYS 39 HB2 -0.03 0.07 0.04 -0.04 1.87 1.91 1puqA4 LYS 39 HB3 -0.04 0.12 0.39 -0.04 1.79 2.22 1puqA4 LYS 39 HG2 -0.03 0.01 0.09 -0.04 1.46 1.49 1puqA4 LYS 39 HG3 -0.04 -0.15 0.24 -0.04 1.46 1.48 1puqA4 LYS 39 HD2 -0.02 0.08 0.06 -0.04 1.69 1.77 1puqA4 LYS 39 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1puqA4 LYS 39 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1puqA4 LYS 39 HE3 -0.02 -0.06 0.08 -0.04 2.99 2.95 1puqA4 ILE 40 H -0.07 0.05 -0.07 -0.55 8.25 7.61 1puqA4 ILE 40 HA -0.11 0.12 0.25 -0.75 4.18 3.69 1puqA4 ILE 40 HB -0.18 -0.02 -0.22 -0.04 1.89 1.42 1puqA4 ILE 40 HG12 -0.11 -0.20 -0.18 -0.04 1.49 0.95 1puqA4 ILE 40 HG13 -0.15 0.12 -0.53 -0.04 1.21 0.61 1puqA4 ILE 40 HG23 -0.13 -0.05 -0.09 -0.04 0.93 0.62 1puqA4 ILE 40 HD13 -0.31 0.01 -0.37 -0.04 0.88 0.17 1puqA4 GLU 41 H -0.08 0.05 -0.64 -0.55 8.60 7.39 1puqA4 GLU 41 HA -0.10 -0.01 0.21 -0.75 4.29 3.64 1puqA4 GLU 41 HB2 -0.04 0.11 0.02 -0.04 2.09 2.14 1puqA4 GLU 41 HB3 -0.05 -0.17 0.24 -0.04 1.99 1.96 1puqA4 GLU 41 HG2 -0.03 0.20 0.17 -0.04 2.34 2.64 1puqA4 GLU 41 HG3 -0.05 -0.02 -0.10 -0.04 2.34 2.14 1puqA4 MET 42 H -0.05 0.14 -0.06 -0.55 8.47 7.95 1puqA4 MET 42 HA -0.04 0.00 0.37 -0.75 4.52 4.10 1puqA4 MET 42 HB2 -0.06 0.01 -0.12 -0.04 2.15 1.95 1puqA4 MET 42 HB3 -0.04 -0.01 0.05 -0.04 2.03 1.99 1puqA4 MET 42 HG2 -0.04 0.23 0.12 -0.04 2.63 2.89 1puqA4 MET 42 HG3 -0.04 -0.03 -0.00 -0.04 2.56 2.44 1puqA4 MET 42 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 1puqA4 GLY 43 H -0.06 0.01 0.20 -0.55 8.43 8.03 1puqA4 GLY 43 HA2 -0.04 0.11 0.56 -0.51 4.01 4.13 1puqA4 GLY 43 HA3 -0.04 -0.05 0.41 -0.51 4.01 3.82 1puqA4 GLU 44 H -0.08 0.37 0.22 -0.55 8.60 8.56 1puqA4 GLU 44 HA -0.07 0.14 0.72 -0.75 4.29 4.33 1puqA4 GLU 44 HB2 -0.11 0.25 0.10 -0.04 2.09 2.29 1puqA4 GLU 44 HB3 -0.12 -0.20 -0.10 -0.04 1.99 1.54 1puqA4 GLU 44 HG2 -0.09 -0.03 -0.12 -0.04 2.34 2.06 1puqA4 GLU 44 HG3 -0.07 0.01 -0.11 -0.04 2.34 2.13 1puqA4 THR 45 H -0.09 0.02 0.11 -0.55 8.28 7.77 1puqA4 THR 45 HA -0.09 0.37 0.89 -0.75 4.39 4.81 1puqA4 THR 45 HB -0.03 -0.25 0.05 -0.04 4.32 4.05 1puqA4 THR 45 HG23 -0.02 0.05 0.05 -0.04 1.22 1.26 1puqA4 PRO 46 HA -0.56 0.08 0.27 -0.51 4.44 3.72 1puqA4 PRO 46 HB2 0.22 0.07 -0.07 -0.04 2.28 2.46 1puqA4 PRO 46 HB3 -0.27 0.07 0.08 -0.04 2.02 1.86 1puqA4 PRO 46 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1puqA4 PRO 46 HG3 0.09 0.11 0.06 -0.04 2.03 2.25 1puqA4 PRO 46 HD2 -0.04 0.11 0.24 -0.04 3.68 3.94 1puqA4 PRO 46 HD3 -0.12 0.21 0.14 -0.04 3.65 3.84 1puqA4 GLU 47 H -0.02 -0.02 -0.72 -0.55 8.60 7.29 1puqA4 GLU 47 HA 0.08 0.22 0.70 -0.75 4.29 4.53 1puqA4 GLU 47 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 1puqA4 GLU 47 HB3 0.00 -0.02 0.04 -0.04 1.99 1.98 1puqA4 GLU 47 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 1puqA4 GLU 47 HG3 0.10 0.03 0.04 -0.04 2.34 2.47 1puqA4 GLN 48 H -0.07 0.06 0.08 -0.55 8.47 7.99 1puqA4 GLN 48 HA -0.14 0.13 0.55 -0.75 4.36 4.14 1puqA4 GLN 48 HB2 -0.08 0.06 0.13 -0.04 2.15 2.22 1puqA4 GLN 48 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1puqA4 GLN 48 HG2 -0.07 -0.09 0.17 -0.04 2.40 2.37 1puqA4 GLN 48 HG3 -0.09 -0.00 -0.08 -0.04 2.39 2.17 1puqA4 GLN 48 HE21 -0.03 -0.03 0.04 -0.04 6.97 6.90 1puqA4 GLN 48 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1puqA4 ALA 49 H -0.18 0.62 -0.34 -0.55 8.40 7.96 1puqA4 ALA 49 HA -0.17 0.08 0.37 -0.75 4.34 3.87 1puqA4 ALA 49 HB3 -0.25 -0.01 -0.27 -0.04 1.41 0.84 1puqA4 VAL 50 H -0.39 0.26 -0.22 -0.55 8.24 7.34 1puqA4 VAL 50 HA -0.33 0.10 0.46 -0.75 4.13 3.60 1puqA4 VAL 50 HB -0.75 0.05 -0.11 -0.04 2.12 1.27 1puqA4 VAL 50 HG13 -0.59 0.02 -0.04 -0.04 0.97 0.32 1puqA4 VAL 50 HG23 -1.52 0.02 -0.15 -0.04 0.95 -0.73 1puqA4 VAL 51 H -0.48 0.29 -0.10 -0.55 8.24 7.39 1puqA4 VAL 51 HA -0.41 0.09 0.33 -0.75 4.13 3.39 1puqA4 VAL 51 HB -0.21 -0.06 0.08 -0.04 2.12 1.88 1puqA4 VAL 51 HG13 -0.14 0.00 -0.00 -0.04 0.97 0.79 1puqA4 VAL 51 HG23 -0.46 0.00 0.08 -0.04 0.95 0.54 1puqA4 ARG 52 H -0.21 0.32 -0.51 -0.55 8.46 7.51 1puqA4 ARG 52 HA -0.11 0.09 0.57 -0.75 4.34 4.14 1puqA4 ARG 52 HB2 -0.11 -0.01 0.16 -0.04 1.90 1.90 1puqA4 ARG 52 HB3 -0.12 0.05 0.15 -0.04 1.80 1.84 1puqA4 ARG 52 HG2 -0.07 -0.00 -0.06 -0.04 1.67 1.50 1puqA4 ARG 52 HG3 -0.07 -0.03 -0.00 -0.04 1.67 1.53 1puqA4 ARG 52 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 1puqA4 ARG 52 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1puqA4 GLU 53 H -0.17 0.46 -0.09 -0.55 8.60 8.26 1puqA4 GLU 53 HA -0.10 0.05 0.39 -0.75 4.29 3.88 1puqA4 GLU 53 HB2 -0.13 0.20 0.16 -0.04 2.09 2.28 1puqA4 GLU 53 HB3 -0.15 0.01 0.00 -0.04 1.99 1.81 1puqA4 GLU 53 HG2 -0.09 -0.14 -0.23 -0.04 2.34 1.84 1puqA4 GLU 53 HG3 -0.08 -0.06 -0.03 -0.04 2.34 2.12 1puqA4 LEU 54 H -0.20 0.55 -0.54 -0.55 8.37 7.65 1puqA4 LEU 54 HA -0.12 -0.02 0.27 -0.75 4.35 3.72 1puqA4 LEU 54 HB2 -0.26 0.20 0.09 -0.04 1.64 1.63 1puqA4 LEU 54 HB3 -0.17 0.01 -0.10 -0.04 1.64 1.34 1puqA4 LEU 54 HG 0.06 -0.06 -0.11 -0.04 1.64 1.49 1puqA4 LEU 54 HD13 -0.16 -0.02 -0.19 -0.04 0.93 0.52 1puqA4 LEU 54 HD23 -0.79 -0.01 -0.16 -0.04 0.89 -0.11 1puqA4 GLN 55 H -0.14 0.43 -0.29 -0.55 8.47 7.92 1puqA4 GLN 55 HA -0.21 0.03 0.46 -0.75 4.36 3.90 1puqA4 GLN 55 HB2 -0.09 0.17 0.19 -0.04 2.15 2.38 1puqA4 GLN 55 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.92 1puqA4 GLN 55 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.38 1puqA4 GLN 55 HG3 -0.10 0.04 0.10 -0.04 2.39 2.39 1puqA4 GLN 55 HE21 -0.03 -0.03 0.05 -0.04 6.97 6.92 1puqA4 GLN 55 HE22 -0.04 -0.02 0.04 -0.04 7.69 7.63 1puqA4 GLU 56 H -0.11 0.22 -0.45 -0.55 8.60 7.72 1puqA4 GLU 56 HA -0.03 0.12 0.46 -0.75 4.29 4.09 1puqA4 GLU 56 HB2 -0.05 -0.03 0.10 -0.04 2.09 2.07 1puqA4 GLU 56 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 1puqA4 GLU 56 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1puqA4 GLU 56 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1puqA4 GLU 57 H -0.13 0.48 -0.17 -0.55 8.60 8.23 1puqA4 GLU 57 HA -0.06 0.04 0.83 -0.75 4.29 4.34 1puqA4 GLU 57 HB2 -0.09 0.11 0.01 -0.04 2.09 2.07 1puqA4 GLU 57 HB3 -0.06 -0.22 0.24 -0.04 1.99 1.91 1puqA4 GLU 57 HG2 -0.08 0.30 -0.10 -0.04 2.34 2.42 1puqA4 GLU 57 HG3 -0.07 -0.23 0.12 -0.04 2.34 2.12 1puqA4 VAL 58 H -0.29 0.16 -0.20 -0.55 8.24 7.36 1puqA4 VAL 58 HA -0.27 0.12 0.82 -0.75 4.13 4.04 1puqA4 VAL 58 HB -0.23 0.11 0.01 -0.04 2.12 1.97 1puqA4 VAL 58 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.68 1puqA4 VAL 58 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.65 1puqA4 GLY 59 H -0.58 0.24 0.27 -0.55 8.43 7.82 1puqA4 GLY 59 HA2 -1.11 0.21 0.61 -0.51 4.01 3.22 1puqA4 GLY 59 HA3 -4.43 -0.08 0.58 -0.51 4.01 -0.43 1puqA4 ILE 60 H -0.93 0.51 -0.60 -0.55 8.25 6.68 1puqA4 ILE 60 HA 0.16 0.10 0.51 -0.75 4.18 4.20 1puqA4 ILE 60 HB 0.09 -0.09 -0.04 -0.04 1.89 1.81 1puqA4 ILE 60 HG12 -0.31 0.03 0.26 -0.04 1.49 1.42 1puqA4 ILE 60 HG13 -0.30 -0.12 -0.05 -0.04 1.21 0.70 1puqA4 ILE 60 HG23 0.34 0.06 0.08 -0.04 0.93 1.38 1puqA4 ILE 60 HD13 -0.00 -0.04 -0.42 -0.04 0.88 0.37 1puqA4 THR 61 H 0.10 0.14 0.03 -0.55 8.28 8.00 1puqA4 THR 61 HA 0.03 0.27 0.87 -0.75 4.39 4.82 1puqA4 THR 61 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 1puqA4 THR 61 HG23 0.05 0.02 -0.04 -0.04 1.22 1.21 1puqA4 PRO 62 HA 0.16 -0.12 0.75 -0.51 4.44 4.72 1puqA4 PRO 62 HB2 0.27 0.40 0.09 -0.04 2.28 2.99 1puqA4 PRO 62 HB3 0.28 -0.07 0.00 -0.04 2.02 2.19 1puqA4 PRO 62 HG2 0.20 -0.00 -0.01 -0.04 2.03 2.18 1puqA4 PRO 62 HG3 0.07 0.03 -0.11 -0.04 2.03 1.99 1puqA4 PRO 62 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1puqA4 PRO 62 HD3 0.01 0.44 -0.28 -0.04 3.65 3.77 1puqA4 GLN 63 H 0.12 0.06 -0.22 -0.55 8.47 7.88 1puqA4 GLN 63 HA 0.11 0.14 0.52 -0.75 4.36 4.38 1puqA4 GLN 63 HB2 0.07 -0.05 0.13 -0.04 2.15 2.27 1puqA4 GLN 63 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 1puqA4 GLN 63 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1puqA4 GLN 63 HG3 0.05 -0.02 -0.04 -0.04 2.39 2.33 1puqA4 GLN 63 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1puqA4 GLN 63 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1puqA4 HIS 64 H 0.20 0.69 0.33 -0.55 8.41 9.09 1puqA4 HIS 64 HA 0.14 -0.18 1.02 -0.75 4.63 4.86 1puqA4 HIS 64 HB2 0.10 -0.01 -0.13 -0.04 3.26 3.19 1puqA4 HIS 64 HB3 0.05 0.15 0.04 -0.04 3.20 3.40 1puqA4 HIS 64 HD2 -0.08 0.01 -0.14 -0.04 6.97 6.72 1puqA4 HIS 64 HE1 0.04 0.03 -0.33 -0.04 7.75 7.45 1puqA4 PHE 65 H 0.50 0.14 0.28 -0.55 8.34 8.70 1puqA4 PHE 65 HA -0.02 0.06 0.44 -0.75 4.62 4.34 1puqA4 PHE 65 HB2 0.04 0.14 -0.47 -0.04 3.15 2.81 1puqA4 PHE 65 HB3 0.11 -0.06 -0.11 -0.04 3.06 2.95 1puqA4 PHE 65 HD2 0.08 0.05 -0.09 -0.04 7.28 7.27 1puqA4 PHE 65 HE2 0.08 -0.02 -0.01 -0.04 7.38 7.39 1puqA4 PHE 65 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 1puqA4 SER 66 H 0.37 -0.12 0.17 -0.55 8.46 8.33 1puqA4 SER 66 HA 0.29 -0.00 0.34 -0.75 4.49 4.36 1puqA4 SER 66 HB2 0.21 0.03 -0.31 -0.04 3.95 3.84 1puqA4 SER 66 HB3 0.16 0.02 -0.03 -0.04 3.93 4.04 1puqA4 LEU 67 H 0.12 0.18 0.18 -0.55 8.37 8.31 1puqA4 LEU 67 HA 0.01 0.02 1.14 -0.75 4.35 4.76 1puqA4 LEU 67 HB2 -0.15 0.04 0.04 -0.04 1.64 1.53 1puqA4 LEU 67 HB3 -0.13 0.02 0.13 -0.04 1.64 1.61 1puqA4 LEU 67 HG -1.07 0.02 -0.02 -0.04 1.64 0.53 1puqA4 LEU 67 HD13 -0.35 -0.01 -0.07 -0.04 0.93 0.46 1puqA4 LEU 67 HD23 -0.38 -0.05 -0.19 -0.04 0.89 0.23 1puqA4 PHE 68 H 0.17 0.11 0.24 -0.55 8.34 8.31 1puqA4 PHE 68 HA -0.02 0.12 0.66 -0.75 4.62 4.63 1puqA4 PHE 68 HB2 0.01 -0.03 -0.10 -0.04 3.15 2.99 1puqA4 PHE 68 HB3 0.03 0.00 -0.34 -0.04 3.06 2.72 1puqA4 PHE 68 HD2 0.05 0.07 0.00 -0.04 7.28 7.37 1puqA4 PHE 68 HE2 -0.12 0.00 -0.08 -0.04 7.38 7.14 1puqA4 PHE 68 HZ -0.09 -0.00 -0.08 -0.04 7.32 7.10 1puqA4 GLU 69 H 0.24 0.88 0.33 -0.55 8.60 9.51 1puqA4 GLU 69 HA -0.33 0.05 0.45 -0.75 4.29 3.70 1puqA4 GLU 69 HB2 -1.66 0.01 -0.41 -0.04 2.09 -0.01 1puqA4 GLU 69 HB3 -0.28 -0.05 -0.06 -0.04 1.99 1.56 1puqA4 GLU 69 HG2 -0.35 -0.02 0.17 -0.04 2.34 2.10 1puqA4 GLU 69 HG3 -0.53 0.05 0.05 -0.04 2.34 1.87 1puqA4 LYS 70 H -0.29 0.24 0.12 -0.55 8.42 7.93 1puqA4 LYS 70 HA -0.12 0.02 1.09 -0.75 4.32 4.57 1puqA4 LYS 70 HB2 -1.41 0.04 0.03 -0.04 1.87 0.50 1puqA4 LYS 70 HB3 -0.50 0.01 -0.03 -0.04 1.79 1.22 1puqA4 LYS 70 HG2 -0.64 0.01 -0.05 -0.04 1.46 0.74 1puqA4 LYS 70 HG3 -0.47 -0.03 0.15 -0.04 1.46 1.07 1puqA4 LYS 70 HD2 -0.50 0.01 0.04 -0.04 1.69 1.19 1puqA4 LYS 70 HD3 -0.82 0.02 0.03 -0.04 1.68 0.87 1puqA4 LYS 70 HE2 -0.86 -0.01 -0.03 -0.04 2.99 2.05 1puqA4 LYS 70 HE3 -3.21 0.00 -0.06 -0.04 2.99 -0.32 1puqA4 LEU 71 H -0.07 0.48 0.34 -0.55 8.37 8.58 1puqA4 LEU 71 HA -0.16 0.19 0.98 -0.75 4.35 4.60 1puqA4 LEU 71 HB2 0.05 -0.01 0.03 -0.04 1.64 1.66 1puqA4 LEU 71 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.50 1puqA4 LEU 71 HG 0.01 0.01 0.08 -0.04 1.64 1.69 1puqA4 LEU 71 HD13 0.33 -0.01 -0.21 -0.04 0.93 0.99 1puqA4 LEU 71 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1puqA4 GLU 72 H 0.02 0.22 0.12 -0.55 8.60 8.41 1puqA4 GLU 72 HA 0.07 0.08 1.05 -0.75 4.29 4.74 1puqA4 GLU 72 HB2 0.22 0.00 -0.06 -0.04 2.09 2.22 1puqA4 GLU 72 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 1puqA4 GLU 72 HG2 0.10 -0.01 -0.18 -0.04 2.34 2.21 1puqA4 GLU 72 HG3 0.11 0.06 -0.20 -0.04 2.34 2.27 1puqA4 TYR 73 H -0.22 0.38 0.28 -0.55 8.29 8.18 1puqA4 TYR 73 HA 0.08 0.18 0.98 -0.75 4.56 5.04 1puqA4 TYR 73 HB2 0.05 0.04 0.05 -0.04 3.06 3.15 1puqA4 TYR 73 HB3 0.06 -0.02 -0.09 -0.04 2.98 2.89 1puqA4 TYR 73 HD2 0.18 -0.03 -0.30 -0.04 7.15 6.96 1puqA4 TYR 73 HE2 0.34 -0.02 -0.06 -0.04 6.85 7.07 1puqA4 GLU 74 H 0.21 0.20 0.19 -0.55 8.60 8.66 1puqA4 GLU 74 HA 0.17 -0.09 1.17 -0.75 4.29 4.78 1puqA4 GLU 74 HB2 -0.04 0.30 0.13 -0.04 2.09 2.44 1puqA4 GLU 74 HB3 0.26 -0.11 0.06 -0.04 1.99 2.16 1puqA4 GLU 74 HG2 0.14 -0.09 0.15 -0.04 2.34 2.50 1puqA4 GLU 74 HG3 0.09 0.02 0.07 -0.04 2.34 2.48 1puqA4 PHE 75 H 0.30 0.08 0.07 -0.55 8.34 8.24 1puqA4 PHE 75 HA 0.06 0.13 0.57 -0.75 4.62 4.62 1puqA4 PHE 75 HB2 0.05 -0.06 0.02 -0.04 3.15 3.12 1puqA4 PHE 75 HB3 0.01 0.06 -0.08 -0.04 3.06 3.01 1puqA4 PHE 75 HD2 0.20 -0.02 -0.06 -0.04 7.28 7.36 1puqA4 PHE 75 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 1puqA4 PHE 75 HZ -0.01 -0.00 0.04 -0.04 7.32 7.31 1puqA4 PRO 76 HA -0.00 0.05 0.38 -0.51 4.44 4.36 1puqA4 PRO 76 HB2 0.03 0.04 0.21 -0.04 2.28 2.52 1puqA4 PRO 76 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1puqA4 PRO 76 HG2 0.13 0.04 0.11 -0.04 2.03 2.26 1puqA4 PRO 76 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1puqA4 PRO 76 HD2 0.04 0.07 0.21 -0.04 3.68 3.95 1puqA4 PRO 76 HD3 -0.21 0.15 0.21 -0.04 3.65 3.76 1puqA4 ASP 77 H -0.04 0.32 0.47 -0.55 8.40 8.59 1puqA4 ASP 77 HA -0.04 -0.03 0.31 -0.75 4.63 4.13 1puqA4 ASP 77 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 1puqA4 ASP 77 HB3 0.01 0.01 -0.11 -0.04 2.70 2.58 1puqA4 ARG 78 H -0.09 0.87 0.00 -0.55 8.46 8.69 1puqA4 ARG 78 HA -0.10 0.16 0.74 -0.75 4.34 4.39 1puqA4 ARG 78 HB2 0.02 0.07 -0.33 -0.04 1.90 1.62 1puqA4 ARG 78 HB3 0.09 -0.15 -0.10 -0.04 1.80 1.60 1puqA4 ARG 78 HG2 -0.00 -0.03 -0.13 -0.04 1.67 1.46 1puqA4 ARG 78 HG3 -0.00 0.08 0.06 -0.04 1.67 1.76 1puqA4 ARG 78 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.10 1puqA4 ARG 78 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.12 1puqA4 HIS 79 H 0.04 0.31 -0.07 -0.55 8.41 8.14 1puqA4 HIS 79 HA 0.07 0.11 1.04 -0.75 4.63 5.10 1puqA4 HIS 79 HB2 0.03 -0.10 0.11 -0.04 3.26 3.25 1puqA4 HIS 79 HB3 0.04 0.04 -0.04 -0.04 3.20 3.19 1puqA4 HIS 79 HD2 0.03 0.01 -0.35 -0.04 6.97 6.61 1puqA4 HIS 79 HE1 0.04 0.00 -0.11 -0.04 7.75 7.64 1puqA4 ILE 80 H 0.02 0.41 0.32 -0.55 8.25 8.45 1puqA4 ILE 80 HA -0.01 0.29 1.16 -0.75 4.18 4.87 1puqA4 ILE 80 HB -0.05 0.00 -0.01 -0.04 1.89 1.79 1puqA4 ILE 80 HG12 -0.26 -0.08 -0.42 -0.04 1.49 0.69 1puqA4 ILE 80 HG13 -0.03 0.07 -0.11 -0.04 1.21 1.10 1puqA4 ILE 80 HG23 -0.22 -0.01 0.09 -0.04 0.93 0.75 1puqA4 ILE 80 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1puqA4 THR 81 H 0.03 0.78 0.39 -0.55 8.28 8.92 1puqA4 THR 81 HA 0.10 0.09 1.04 -0.75 4.39 4.87 1puqA4 THR 81 HB 0.14 -0.15 0.15 -0.04 4.32 4.42 1puqA4 THR 81 HG23 0.42 0.02 -0.04 -0.04 1.22 1.58 1puqA4 LEU 82 H 0.21 0.36 0.35 -0.55 8.37 8.75 1puqA4 LEU 82 HA 0.37 0.25 1.14 -0.75 4.35 5.36 1puqA4 LEU 82 HB2 0.25 -0.02 0.05 -0.04 1.64 1.87 1puqA4 LEU 82 HB3 0.60 -0.06 0.07 -0.04 1.64 2.20 1puqA4 LEU 82 HG 0.52 0.03 -0.02 -0.04 1.64 2.13 1puqA4 LEU 82 HD13 0.17 0.04 -0.12 -0.04 0.93 0.97 1puqA4 LEU 82 HD23 0.60 -0.01 -0.03 -0.04 0.89 1.40 1puqA4 TRP 83 H 0.57 0.82 0.44 -0.55 7.97 9.26 1puqA4 TRP 83 HA 0.26 0.04 1.15 -0.75 4.62 5.32 1puqA4 TRP 83 HB2 0.35 -0.04 0.26 -0.04 3.23 3.76 1puqA4 TRP 83 HB3 0.39 0.02 0.04 -0.04 3.23 3.64 1puqA4 TRP 83 HD1 0.14 -0.13 -0.64 -0.04 7.22 6.55 1puqA4 TRP 83 HE1 0.07 -0.03 -0.18 -0.04 10.20 10.02 1puqA4 TRP 83 HE3 0.42 0.02 -0.02 -0.04 7.59 7.97 1puqA4 TRP 83 HZ2 0.06 0.00 -0.07 -0.04 7.44 7.39 1puqA4 TRP 83 HZ3 0.20 0.02 -0.02 -0.04 7.13 7.29 1puqA4 TRP 83 HH2 0.08 -0.02 -0.03 -0.04 7.19 7.18 1puqA4 PHE 84 H 0.45 0.50 0.55 -0.55 8.34 9.29 1puqA4 PHE 84 HA 0.18 0.13 1.08 -0.75 4.62 5.25 1puqA4 PHE 84 HB2 0.45 0.15 0.25 -0.04 3.15 3.96 1puqA4 PHE 84 HB3 -0.11 -0.05 0.02 -0.04 3.06 2.87 1puqA4 PHE 84 HD2 -0.11 -0.08 -0.33 -0.04 7.28 6.72 1puqA4 PHE 84 HE2 0.40 -0.01 -0.12 -0.04 7.38 7.60 1puqA4 PHE 84 HZ 0.39 0.04 -0.06 -0.04 7.32 7.65 1puqA4 TRP 85 H 0.42 0.98 0.38 -0.55 7.97 9.21 1puqA4 TRP 85 HA 0.18 -0.11 0.98 -0.75 4.62 4.91 1puqA4 TRP 85 HB2 0.12 0.05 0.12 -0.04 3.23 3.47 1puqA4 TRP 85 HB3 0.15 0.28 0.07 -0.04 3.23 3.68 1puqA4 TRP 85 HD1 0.16 0.16 -0.16 -0.04 7.22 7.34 1puqA4 TRP 85 HE1 0.46 -0.06 -0.05 -0.04 10.20 10.50 1puqA4 TRP 85 HE3 -0.02 0.43 0.02 -0.04 7.59 7.98 1puqA4 TRP 85 HZ2 0.35 0.09 0.06 -0.04 7.44 7.90 1puqA4 TRP 85 HZ3 -0.08 0.00 0.01 -0.04 7.13 7.02 1puqA4 TRP 85 HH2 0.09 -0.04 0.03 -0.04 7.19 7.22 1puqA4 LEU 86 H 0.30 0.30 0.03 -0.55 8.37 8.45 1puqA4 LEU 86 HA 0.11 0.14 0.74 -0.75 4.35 4.59 1puqA4 LEU 86 HB2 0.22 -0.03 -0.47 -0.04 1.64 1.33 1puqA4 LEU 86 HB3 0.18 -0.15 -0.40 -0.04 1.64 1.23 1puqA4 LEU 86 HG 0.15 0.01 -0.04 -0.04 1.64 1.71 1puqA4 LEU 86 HD13 0.13 0.01 -0.11 -0.04 0.93 0.92 1puqA4 LEU 86 HD23 0.11 -0.03 -0.21 -0.04 0.89 0.73 1puqA4 VAL 87 H 0.05 0.36 0.17 -0.55 8.24 8.27 1puqA4 VAL 87 HA 0.25 -0.13 0.96 -0.75 4.13 4.46 1puqA4 VAL 87 HB -0.01 0.16 0.25 -0.04 2.12 2.47 1puqA4 VAL 87 HG13 0.13 -0.03 -0.02 -0.04 0.97 1.01 1puqA4 VAL 87 HG23 -0.76 0.02 -0.66 -0.04 0.95 -0.49 1puqA4 GLU 88 H 0.18 0.31 0.43 -0.55 8.60 8.98 1puqA4 GLU 88 HA 0.09 0.22 1.09 -0.75 4.29 4.94 1puqA4 GLU 88 HB2 0.08 0.06 0.07 -0.04 2.09 2.25 1puqA4 GLU 88 HB3 0.06 -0.00 0.11 -0.04 1.99 2.12 1puqA4 GLU 88 HG2 0.12 0.02 -0.20 -0.04 2.34 2.24 1puqA4 GLU 88 HG3 0.16 -0.10 0.03 -0.04 2.34 2.39 1puqA4 ARG 89 H 0.16 0.40 0.26 -0.55 8.46 8.72 1puqA4 ARG 89 HA -0.01 0.49 0.56 -0.75 4.34 4.63 1puqA4 ARG 89 HB2 -0.06 0.15 0.10 -0.04 1.90 2.05 1puqA4 ARG 89 HB3 0.03 -0.07 -0.18 -0.04 1.80 1.54 1puqA4 ARG 89 HG2 0.03 -0.34 -0.29 -0.04 1.67 1.03 1puqA4 ARG 89 HG3 -0.11 -0.03 -0.04 -0.04 1.67 1.45 1puqA4 ARG 89 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 1puqA4 ARG 89 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1puqA4 TRP 90 H -0.20 0.27 0.07 -0.55 7.97 7.57 1puqA4 TRP 90 HA 0.01 -0.12 0.62 -0.75 4.62 4.38 1puqA4 TRP 90 HB2 0.01 0.02 -0.10 -0.04 3.23 3.13 1puqA4 TRP 90 HB3 0.02 -0.00 -0.47 -0.04 3.23 2.74 1puqA4 TRP 90 HD1 0.00 0.25 -0.83 -0.04 7.22 6.60 1puqA4 TRP 90 HE1 0.03 0.13 -0.01 -0.04 10.20 10.31 1puqA4 TRP 90 HE3 0.03 0.02 -0.78 -0.04 7.59 6.82 1puqA4 TRP 90 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.43 1puqA4 TRP 90 HZ3 0.08 0.11 -0.42 -0.04 7.13 6.86 1puqA4 TRP 90 HH2 0.16 -0.08 -0.11 -0.04 7.19 7.12 1puqA4 GLU 91 H 0.17 0.20 0.01 -0.55 8.60 8.44 1puqA4 GLU 91 HA -0.03 0.08 0.58 -0.75 4.29 4.17 1puqA4 GLU 91 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1puqA4 GLU 91 HB3 0.10 0.06 0.10 -0.04 1.99 2.21 1puqA4 GLU 91 HG2 0.03 -0.12 0.15 -0.04 2.34 2.36 1puqA4 GLU 91 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 1puqA4 GLY 92 H 0.05 0.07 0.16 -0.55 8.43 8.16 1puqA4 GLY 92 HA2 0.13 0.01 0.35 -0.51 4.01 3.98 1puqA4 GLY 92 HA3 0.18 0.00 0.41 -0.51 4.01 4.09 1puqA4 GLU 93 H 0.25 0.12 0.20 -0.55 8.60 8.63 1puqA4 GLU 93 HA 0.42 0.22 0.90 -0.75 4.29 5.08 1puqA4 GLU 93 HB2 0.18 -0.06 0.04 -0.04 2.09 2.21 1puqA4 GLU 93 HB3 0.12 0.12 -0.03 -0.04 1.99 2.17 1puqA4 GLU 93 HG2 0.34 0.09 -0.09 -0.04 2.34 2.65 1puqA4 GLU 93 HG3 0.20 -0.09 -0.16 -0.04 2.34 2.24 1puqA4 PRO 94 HA -0.29 0.05 0.55 -0.51 4.44 4.24 1puqA4 PRO 94 HB2 -0.98 0.03 0.01 -0.04 2.28 1.30 1puqA4 PRO 94 HB3 -0.51 0.02 0.07 -0.04 2.02 1.56 1puqA4 PRO 94 HG2 -1.91 0.01 0.02 -0.04 2.03 0.11 1puqA4 PRO 94 HG3 -2.05 0.03 -0.03 -0.04 2.03 -0.06 1puqA4 PRO 94 HD2 -0.40 0.11 0.19 -0.04 3.68 3.54 1puqA4 PRO 94 HD3 0.09 0.16 0.20 -0.04 3.65 4.06 1puqA4 TRP 95 H -0.47 0.44 0.31 -0.55 7.97 7.70 1puqA4 TRP 95 HA -0.07 0.17 0.85 -0.75 4.62 4.82 1puqA4 TRP 95 HB2 -0.02 0.03 -0.11 -0.04 3.23 3.09 1puqA4 TRP 95 HB3 -0.04 0.02 -0.16 -0.04 3.23 3.01 1puqA4 TRP 95 HD1 -0.00 0.20 0.02 -0.04 7.22 7.40 1puqA4 TRP 95 HE1 0.02 -0.03 -0.10 -0.04 10.20 10.05 1puqA4 TRP 95 HE3 -0.01 0.23 -0.23 -0.04 7.59 7.55 1puqA4 TRP 95 HZ2 0.01 0.13 -0.04 -0.04 7.44 7.50 1puqA4 TRP 95 HZ3 -0.01 0.09 0.09 -0.04 7.13 7.26 1puqA4 TRP 95 HH2 -0.00 -0.00 0.10 -0.04 7.19 7.25 1puqA4 GLY 96 H -1.54 0.28 -0.29 -0.55 8.43 6.33 1puqA4 GLY 96 HA2 -0.78 0.15 0.00 -0.51 4.01 2.88 1puqA4 GLY 96 HA3 -0.29 -0.21 -0.48 -0.51 4.01 2.52 1puqA4 LYS 97 H 0.01 -0.17 0.24 -0.55 8.42 7.94 1puqA4 LYS 97 HA 0.12 -0.00 0.33 -0.75 4.32 4.02 1puqA4 LYS 97 HB2 0.10 0.15 -0.27 -0.04 1.87 1.81 1puqA4 LYS 97 HB3 0.04 -0.09 0.18 -0.04 1.79 1.87 1puqA4 LYS 97 HG2 0.11 0.01 0.17 -0.04 1.46 1.71 1puqA4 LYS 97 HG3 0.08 -0.07 0.10 -0.04 1.46 1.54 1puqA4 LYS 97 HD2 0.03 0.00 0.13 -0.04 1.69 1.81 1puqA4 LYS 97 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1puqA4 LYS 97 HE2 0.02 -0.03 0.02 -0.04 2.99 2.97 1puqA4 LYS 97 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 1puqA4 GLU 98 H 0.05 0.23 0.19 -0.55 8.60 8.52 1puqA4 GLU 98 HA 0.01 0.01 0.50 -0.75 4.29 4.06 1puqA4 GLU 98 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 1puqA4 GLU 98 HB3 0.02 -0.03 0.18 -0.04 1.99 2.11 1puqA4 GLU 98 HG2 0.18 0.07 -0.04 -0.04 2.34 2.51 1puqA4 GLU 98 HG3 0.10 -0.10 0.03 -0.04 2.34 2.33 1puqA4 GLY 99 H 0.06 0.09 -0.25 -0.55 8.43 7.79 1puqA4 GLY 99 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 1puqA4 GLY 99 HA3 0.02 0.20 0.79 -0.51 4.01 4.51 1puqA4 GLN 100 H 0.03 0.16 -0.18 -0.55 8.47 7.94 1puqA4 GLN 100 HA 0.03 0.22 0.93 -0.75 4.36 4.79 1puqA4 GLN 100 HB2 0.02 0.10 -0.14 -0.04 2.15 2.09 1puqA4 GLN 100 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1puqA4 GLN 100 HG2 0.00 -0.09 -0.03 -0.04 2.40 2.24 1puqA4 GLN 100 HG3 0.01 -0.11 -0.06 -0.04 2.39 2.19 1puqA4 GLN 100 HE21 -0.02 -0.06 -0.56 -0.04 6.97 6.28 1puqA4 GLN 100 HE22 -0.02 -0.17 -0.16 -0.04 7.69 7.30 1puqA4 PRO 101 HA 0.10 0.01 0.29 -0.51 4.44 4.33 1puqA4 PRO 101 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1puqA4 PRO 101 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 1puqA4 PRO 101 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1puqA4 PRO 101 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1puqA4 PRO 101 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 1puqA4 PRO 101 HD3 0.05 0.31 0.07 -0.04 3.65 4.03 1puqA4 GLY 102 H 0.20 0.13 0.11 -0.55 8.43 8.32 1puqA4 GLY 102 HA2 0.15 0.18 0.93 -0.51 4.01 4.76 1puqA4 GLY 102 HA3 0.47 0.09 0.08 -0.51 4.01 4.13 1puqA4 GLU 103 H 0.17 0.28 0.20 -0.55 8.60 8.71 1puqA4 GLU 103 HA -0.06 0.20 0.89 -0.75 4.29 4.57 1puqA4 GLU 103 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1puqA4 GLU 103 HB3 -0.22 -0.01 0.05 -0.04 1.99 1.77 1puqA4 GLU 103 HG2 -0.02 -0.06 -0.42 -0.04 2.34 1.80 1puqA4 GLU 103 HG3 -0.07 0.00 -0.07 -0.04 2.34 2.16 1puqA4 TRP 104 H -0.40 0.15 0.08 -0.55 7.97 7.25 1puqA4 TRP 104 HA 0.36 -0.00 0.16 -0.75 4.62 4.38 1puqA4 TRP 104 HB2 0.16 0.02 0.09 -0.04 3.23 3.46 1puqA4 TRP 104 HB3 0.27 -0.05 -0.07 -0.04 3.23 3.34 1puqA4 TRP 104 HD1 0.58 -0.00 -0.07 -0.04 7.22 7.69 1puqA4 TRP 104 HE1 0.40 0.09 0.03 -0.04 10.20 10.68 1puqA4 TRP 104 HE3 0.07 -0.00 0.01 -0.04 7.59 7.62 1puqA4 TRP 104 HZ2 0.10 0.04 0.02 -0.04 7.44 7.56 1puqA4 TRP 104 HZ3 0.03 0.01 0.01 -0.04 7.13 7.13 1puqA4 TRP 104 HH2 0.03 0.01 0.01 -0.04 7.19 7.20 1puqA4 MET 105 H 0.32 0.44 0.13 -0.55 8.47 8.81 1puqA4 MET 105 HA 0.16 0.16 0.90 -0.75 4.52 4.99 1puqA4 MET 105 HB2 0.11 0.05 0.01 -0.04 2.15 2.28 1puqA4 MET 105 HB3 0.09 -0.04 0.10 -0.04 2.03 2.13 1puqA4 MET 105 HG2 0.13 -0.06 -0.52 -0.04 2.63 2.14 1puqA4 MET 105 HG3 0.13 0.03 0.19 -0.04 2.56 2.86 1puqA4 MET 105 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1puqA4 SER 106 H 0.10 0.18 0.13 -0.55 8.46 8.33 1puqA4 SER 106 HA 0.10 0.07 0.72 -0.75 4.49 4.63 1puqA4 SER 106 HB2 0.06 -0.04 0.03 -0.04 3.95 3.96 1puqA4 SER 106 HB3 0.08 0.07 0.09 -0.04 3.93 4.13 1puqA4 LEU 107 H 0.09 0.22 0.30 -0.55 8.37 8.43 1puqA4 LEU 107 HA 0.06 0.14 0.48 -0.75 4.35 4.29 1puqA4 LEU 107 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1puqA4 LEU 107 HB3 0.06 0.06 -0.07 -0.04 1.64 1.65 1puqA4 LEU 107 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 1puqA4 LEU 107 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1puqA4 LEU 107 HD23 0.12 0.01 -0.11 -0.04 0.89 0.88 1puqA4 VAL 108 H 0.06 0.06 -0.12 -0.55 8.24 7.69 1puqA4 VAL 108 HA 0.05 0.10 0.34 -0.75 4.13 3.87 1puqA4 VAL 108 HB 0.04 -0.01 -0.04 -0.04 2.12 2.08 1puqA4 VAL 108 HG13 0.03 0.01 0.06 -0.04 0.97 1.04 1puqA4 VAL 108 HG23 0.05 -0.00 0.08 -0.04 0.95 1.04 1puqA4 GLY 109 H 0.04 0.07 -0.98 -0.55 8.43 7.01 1puqA4 GLY 109 HA2 0.02 0.26 0.76 -0.51 4.01 4.54 1puqA4 GLY 109 HA3 0.03 -0.06 0.26 -0.51 4.01 3.73 1puqA4 LEU 110 H 0.02 0.31 -0.09 -0.55 8.37 8.07 1puqA4 LEU 110 HA -0.00 0.03 0.40 -0.75 4.35 4.03 1puqA4 LEU 110 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1puqA4 LEU 110 HB3 -0.02 0.01 0.02 -0.04 1.64 1.60 1puqA4 LEU 110 HG -0.09 -0.07 0.02 -0.04 1.64 1.46 1puqA4 LEU 110 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 1puqA4 LEU 110 HD23 -0.29 -0.01 -0.44 -0.04 0.89 0.11 1puqA4 ASN 111 H -0.04 0.16 0.14 -0.55 8.53 8.24 1puqA4 ASN 111 HA -0.02 0.20 0.94 -0.75 4.76 5.13 1puqA4 ASN 111 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 1puqA4 ASN 111 HB3 0.03 -0.28 0.13 -0.04 2.79 2.63 1puqA4 ASN 111 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 1puqA4 ASN 111 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1puqA4 ALA 112 H -0.03 0.27 0.09 -0.55 8.40 8.18 1puqA4 ALA 112 HA -0.40 0.13 0.34 -0.75 4.34 3.66 1puqA4 ALA 112 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 1puqA4 ASP 113 H 0.09 -0.06 -0.30 -0.55 8.40 7.58 1puqA4 ASP 113 HA 0.11 0.15 0.51 -0.75 4.63 4.65 1puqA4 ASP 113 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 1puqA4 ASP 113 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 1puqA4 ASP 114 H 0.09 -0.08 -0.15 -0.55 8.40 7.72 1puqA4 ASP 114 HA 0.06 0.00 0.42 -0.75 4.63 4.36 1puqA4 ASP 114 HB2 0.05 -0.12 0.15 -0.04 2.71 2.75 1puqA4 ASP 114 HB3 0.05 0.07 0.02 -0.04 2.70 2.80 1puqA4 PHE 115 H 0.31 0.16 -0.26 -0.55 8.34 7.99 1puqA4 PHE 115 HA -0.07 -0.02 0.25 -0.75 4.62 4.02 1puqA4 PHE 115 HB2 -0.14 0.13 0.01 -0.04 3.15 3.11 1puqA4 PHE 115 HB3 -0.08 0.00 0.10 -0.04 3.06 3.04 1puqA4 PHE 115 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.04 1puqA4 PHE 115 HE2 0.13 -0.06 -0.04 -0.04 7.38 7.37 1puqA4 PHE 115 HZ 0.08 -0.08 -0.68 -0.04 7.32 6.61 1puqA4 PRO 116 HA -0.28 0.15 0.40 -0.51 4.44 4.20 1puqA4 PRO 116 HB2 -0.37 -0.18 -0.05 -0.04 2.28 1.64 1puqA4 PRO 116 HB3 -0.23 0.05 0.09 -0.04 2.02 1.89 1puqA4 PRO 116 HG2 -0.58 -0.03 0.03 -0.04 2.03 1.40 1puqA4 PRO 116 HG3 -0.17 0.04 0.02 -0.04 2.03 1.89 1puqA4 PRO 116 HD2 -0.07 0.11 0.01 -0.04 3.68 3.69 1puqA4 PRO 116 HD3 -0.15 0.13 0.00 -0.04 3.65 3.59 1puqA4 PRO 117 HA -0.05 0.22 0.47 -0.51 4.44 4.57 1puqA4 PRO 117 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.21 1puqA4 PRO 117 HB3 -0.01 0.11 0.15 -0.04 2.02 2.22 1puqA4 PRO 117 HG2 -0.07 -0.08 0.13 -0.04 2.03 1.97 1puqA4 PRO 117 HG3 -0.05 0.06 0.11 -0.04 2.03 2.12 1puqA4 PRO 117 HD2 -0.15 0.01 0.25 -0.04 3.68 3.74 1puqA4 PRO 117 HD3 -0.11 0.38 0.23 -0.04 3.65 4.10 1puqA4 ALA 118 H -0.13 0.19 -0.06 -0.55 8.40 7.86 1puqA4 ALA 118 HA 0.04 0.11 0.44 -0.75 4.34 4.17 1puqA4 ALA 118 HB3 -0.16 0.02 0.04 -0.04 1.41 1.27 1puqA4 ASN 119 H -0.21 0.22 -0.94 -0.55 8.53 7.05 1puqA4 ASN 119 HA 0.25 0.16 0.74 -0.75 4.76 5.15 1puqA4 ASN 119 HB2 -0.34 0.07 -0.05 -0.04 2.88 2.53 1puqA4 ASN 119 HB3 0.26 -0.04 0.09 -0.04 2.79 3.06 1puqA4 ASN 119 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1puqA4 ASN 119 HD22 0.06 0.00 -0.06 -0.04 7.74 7.70 1puqA4 GLU 120 H 0.11 0.39 -0.38 -0.55 8.60 8.17 1puqA4 GLU 120 HA 0.58 0.01 0.42 -0.75 4.29 4.55 1puqA4 GLU 120 HB2 0.13 0.43 0.20 -0.04 2.09 2.81 1puqA4 GLU 120 HB3 0.10 -0.05 -0.07 -0.04 1.99 1.93 1puqA4 GLU 120 HG2 0.19 -0.19 0.06 -0.04 2.34 2.36 1puqA4 GLU 120 HG3 0.34 0.20 0.05 -0.04 2.34 2.88 1puqA4 PRO 121 HA -0.08 0.06 0.26 -0.51 4.44 4.17 1puqA4 PRO 121 HB2 -0.21 0.01 -0.08 -0.04 2.28 1.96 1puqA4 PRO 121 HB3 -0.42 0.03 0.00 -0.04 2.02 1.59 1puqA4 PRO 121 HG2 -1.00 0.10 -0.02 -0.04 2.03 1.07 1puqA4 PRO 121 HG3 -0.35 0.04 -0.00 -0.04 2.03 1.68 1puqA4 PRO 121 HD2 0.12 0.03 -0.40 -0.04 3.68 3.39 1puqA4 PRO 121 HD3 0.03 0.14 -0.04 -0.04 3.65 3.74 1puqA4 VAL 122 H 0.15 0.25 -0.49 -0.55 8.24 7.60 1puqA4 VAL 122 HA -0.09 0.09 0.51 -0.75 4.13 3.89 1puqA4 VAL 122 HB -0.09 0.10 0.06 -0.04 2.12 2.15 1puqA4 VAL 122 HG13 -1.36 -0.01 -0.14 -0.04 0.97 -0.58 1puqA4 VAL 122 HG23 0.12 -0.01 -0.05 -0.04 0.95 0.97 1puqA4 ILE 123 H 0.06 0.25 -0.00 -0.55 8.25 8.01 1puqA4 ILE 123 HA -0.07 0.06 0.47 -0.75 4.18 3.89 1puqA4 ILE 123 HB -0.30 0.05 0.08 -0.04 1.89 1.68 1puqA4 ILE 123 HG12 -0.12 0.02 0.02 -0.04 1.49 1.37 1puqA4 ILE 123 HG13 -1.88 0.08 -0.08 -0.04 1.21 -0.70 1puqA4 ILE 123 HG23 -0.30 -0.01 -0.24 -0.04 0.93 0.34 1puqA4 ILE 123 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1puqA4 ALA 124 H 0.04 0.89 0.09 -0.55 8.40 8.87 1puqA4 ALA 124 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 1puqA4 ALA 124 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 1puqA4 LYS 125 H -0.03 0.19 -0.78 -0.55 8.42 7.25 1puqA4 LYS 125 HA -0.03 0.10 0.54 -0.75 4.32 4.17 1puqA4 LYS 125 HB2 -0.05 0.20 0.09 -0.04 1.87 2.07 1puqA4 LYS 125 HB3 -0.07 0.01 0.03 -0.04 1.79 1.71 1puqA4 LYS 125 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.36 1puqA4 LYS 125 HG3 -0.05 -0.03 0.00 -0.04 1.46 1.34 1puqA4 LYS 125 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.53 1puqA4 LYS 125 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 1puqA4 LYS 125 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1puqA4 LYS 125 HE3 -0.12 0.03 -0.03 -0.04 2.99 2.83 1puqA4 LEU 126 H -0.02 0.31 0.02 -0.55 8.37 8.14 1puqA4 LEU 126 HA -0.03 0.14 0.53 -0.75 4.35 4.24 1puqA4 LEU 126 HB2 0.17 0.06 0.14 -0.04 1.64 1.97 1puqA4 LEU 126 HB3 0.19 -0.01 -0.02 -0.04 1.64 1.76 1puqA4 LEU 126 HG -0.51 -0.02 -0.03 -0.04 1.64 1.04 1puqA4 LEU 126 HD13 -0.16 0.01 0.02 -0.04 0.93 0.76 1puqA4 LEU 126 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 1puqA4 LYS 127 H 0.00 0.78 -0.05 -0.55 8.42 8.59 1puqA4 LYS 127 HA 0.01 0.03 0.34 -0.75 4.32 3.95 1puqA4 LYS 127 HB2 -0.05 -0.04 -0.04 -0.04 1.87 1.71 1puqA4 LYS 127 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.70 1puqA4 LYS 127 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.21 1puqA4 LYS 127 HG3 -0.01 0.12 0.03 -0.04 1.46 1.55 1puqA4 LYS 127 HD2 -0.04 0.05 0.08 -0.04 1.69 1.74 1puqA4 LYS 127 HD3 -0.06 -0.03 -0.13 -0.04 1.68 1.42 1puqA4 LYS 127 HE2 0.01 -0.21 0.02 -0.04 2.99 2.78 1puqA4 LYS 127 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 1puqA4 ARG 128 H -0.01 0.26 -0.50 -0.55 8.46 7.66 1puqA4 ARG 128 HA -0.00 0.01 0.40 -0.75 4.34 4.00 1puqA4 ARG 128 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 1puqA4 ARG 128 HB3 -0.01 0.20 0.01 -0.04 1.80 1.96 1puqA4 ARG 128 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1puqA4 ARG 128 HG3 -0.01 -0.06 0.12 -0.04 1.67 1.68 1puqA4 ARG 128 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1puqA4 ARG 128 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 1puqA4 LEU 129 H 0.00 0.30 -1.09 -0.55 8.37 7.03 1puqA4 LEU 129 HA -0.00 0.05 0.19 -0.75 4.35 3.84 1puqA4 LEU 129 HB2 0.00 -0.07 0.08 -0.04 1.64 1.61 1puqA4 LEU 129 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1puqA4 LEU 129 HG 0.01 0.25 -0.51 -0.04 1.64 1.35 1puqA4 LEU 129 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1puqA4 LEU 129 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88