============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 1.514 -9.155 4.132 -99.200 -91.000 TYR 11 0.840 8.654 -5.516 -3.642 -99.200 -91.000 PHE 17 1.000 0.984 -15.943 -4.267 -99.200 -91.000 TYR 30 0.840 1.880 -6.556 -6.903 -99.200 -91.000 TYR 31 0.840 -5.984 -3.422 0.166 -99.200 -91.000 TRP 60 1.040 -3.901 1.307 10.582 -99.200 -91.000 TRP6 60 1.020 -3.481 3.610 10.311 -99.200 -91.000 PHE 66 1.000 -10.380 7.061 -1.629 -99.200 -91.000 TRP 83 1.040 -5.713 3.821 -0.451 -99.200 -91.000 TRP6 83 1.020 -4.754 1.829 0.372 -99.200 -91.000 TRP 87 1.040 -10.916 1.895 -2.931 -99.200 -91.000 TRP6 87 1.020 -11.434 0.593 -1.032 -99.200 -91.000 HIS 90 0.900 -9.307 -6.129 -0.961 -99.200 -91.000 PHE 94 1.000 -10.999 -14.303 -5.231 -99.200 -91.000 HIS 95 0.900 -16.890 -7.511 -7.354 -99.200 -91.000 PHE 117 1.000 6.901 8.530 -1.195 -99.200 -91.000 HIS 124 0.900 15.885 -1.500 12.520 -99.200 -91.000 HIS 125 0.900 20.337 -0.847 4.965 -99.200 -91.000 HIS 126 0.900 19.497 4.882 9.079 -99.200 -91.000 HIS 127 0.900 24.974 3.905 1.263 -99.200 -91.000 HIS 128 0.900 27.035 6.427 9.139 -99.200 -91.000 HIS 129 0.900 25.292 11.475 4.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpuA17 MET 1 HA -0.01 0.01 0.18 -0.75 4.52 3.95 2jpuA17 MET 1 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 2jpuA17 MET 1 HB3 -0.05 -0.17 0.13 -0.04 2.03 1.89 2jpuA17 MET 1 HG2 -0.08 0.05 -0.28 -0.04 2.63 2.28 2jpuA17 MET 1 HG3 -0.04 0.02 -0.06 -0.04 2.56 2.45 2jpuA17 MET 1 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.95 2jpuA17 SER 2 H -0.07 0.05 0.11 -0.55 8.46 8.00 2jpuA17 SER 2 HA -0.05 0.13 0.45 -0.75 4.49 4.26 2jpuA17 SER 2 HB2 -0.07 -0.12 0.10 -0.04 3.95 3.82 2jpuA17 SER 2 HB3 -0.07 0.05 0.03 -0.04 3.93 3.90 2jpuA17 ILE 3 H -0.01 0.01 0.04 -0.55 8.25 7.75 2jpuA17 ILE 3 HA -0.02 0.29 0.84 -0.75 4.18 4.54 2jpuA17 ILE 3 HB -0.07 -0.05 0.04 -0.04 1.89 1.77 2jpuA17 ILE 3 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 2jpuA17 ILE 3 HG13 -0.00 -0.11 -0.23 -0.04 1.21 0.83 2jpuA17 ILE 3 HG23 0.03 0.01 -0.15 -0.04 0.93 0.79 2jpuA17 ILE 3 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 2jpuA17 SER 4 H -0.04 0.19 -0.00 -0.55 8.46 8.06 2jpuA17 SER 4 HA -0.01 0.21 0.91 -0.75 4.49 4.84 2jpuA17 SER 4 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.04 2jpuA17 SER 4 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 2jpuA17 THR 5 H -0.00 0.15 -0.08 -0.55 8.28 7.80 2jpuA17 THR 5 HA -0.01 0.29 0.80 -0.75 4.39 4.71 2jpuA17 THR 5 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 2jpuA17 THR 5 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 2jpuA17 SER 6 H 0.03 0.24 0.14 -0.55 8.46 8.33 2jpuA17 SER 6 HA 0.13 0.13 0.38 -0.75 4.49 4.37 2jpuA17 SER 6 HB2 0.18 0.05 0.02 -0.04 3.95 4.15 2jpuA17 SER 6 HB3 0.12 0.09 0.12 -0.04 3.93 4.22 2jpuA17 ALA 7 H 0.06 0.07 -0.21 -0.55 8.40 7.77 2jpuA17 ALA 7 HA 0.12 0.13 0.44 -0.75 4.34 4.27 2jpuA17 ALA 7 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2jpuA17 GLU 8 H 0.05 -0.01 -0.21 -0.55 8.60 7.89 2jpuA17 GLU 8 HA 0.13 0.08 0.37 -0.75 4.29 4.12 2jpuA17 GLU 8 HB2 0.03 -0.09 0.16 -0.04 2.09 2.15 2jpuA17 GLU 8 HB3 0.04 0.20 0.04 -0.04 1.99 2.23 2jpuA17 GLU 8 HG2 0.03 -0.15 0.05 -0.04 2.34 2.22 2jpuA17 GLU 8 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 2jpuA17 VAL 9 H 0.03 0.68 -0.19 -0.55 8.24 8.21 2jpuA17 VAL 9 HA -0.06 0.07 0.32 -0.75 4.13 3.70 2jpuA17 VAL 9 HB -0.14 0.01 0.09 -0.04 2.12 2.05 2jpuA17 VAL 9 HG13 -0.34 -0.00 -0.13 -0.04 0.97 0.45 2jpuA17 VAL 9 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 2jpuA17 TYR 10 H 0.13 0.60 -0.09 -0.55 8.29 8.38 2jpuA17 TYR 10 HA 0.02 0.02 0.40 -0.75 4.56 4.25 2jpuA17 TYR 10 HB2 0.05 0.16 0.10 -0.04 3.06 3.34 2jpuA17 TYR 10 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 2jpuA17 TYR 10 HD2 0.04 0.11 0.07 -0.04 7.15 7.32 2jpuA17 TYR 10 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 2jpuA17 TYR 11 H 0.24 0.53 -0.27 -0.55 8.29 8.23 2jpuA17 TYR 11 HA 0.06 0.02 0.55 -0.75 4.56 4.44 2jpuA17 TYR 11 HB2 0.08 -0.02 0.09 -0.04 3.06 3.18 2jpuA17 TYR 11 HB3 0.05 0.11 0.17 -0.04 2.98 3.27 2jpuA17 TYR 11 HD2 0.09 0.02 -0.02 -0.04 7.15 7.19 2jpuA17 TYR 11 HE2 0.09 0.02 -0.03 -0.04 6.85 6.89 2jpuA17 GLU 12 H 0.05 0.65 -0.08 -0.55 8.60 8.67 2jpuA17 GLU 12 HA -0.23 0.02 0.44 -0.75 4.29 3.76 2jpuA17 GLU 12 HB2 -0.03 0.07 0.13 -0.04 2.09 2.23 2jpuA17 GLU 12 HB3 -0.07 0.14 0.19 -0.04 1.99 2.21 2jpuA17 GLU 12 HG2 -0.12 -0.06 -0.20 -0.04 2.34 1.92 2jpuA17 GLU 12 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.22 2jpuA17 GLU 13 H -0.09 0.55 -0.12 -0.55 8.60 8.40 2jpuA17 GLU 13 HA -0.20 0.04 0.45 -0.75 4.29 3.82 2jpuA17 GLU 13 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 2jpuA17 GLU 13 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2jpuA17 GLU 13 HG2 -0.14 -0.03 0.02 -0.04 2.34 2.15 2jpuA17 GLU 13 HG3 -0.15 0.35 0.08 -0.04 2.34 2.58 2jpuA17 ALA 14 H -0.09 0.52 -0.30 -0.55 8.40 7.98 2jpuA17 ALA 14 HA -0.17 -0.02 0.51 -0.75 4.34 3.90 2jpuA17 ALA 14 HB3 -0.64 0.05 0.06 -0.04 1.41 0.83 2jpuA17 GLU 15 H -0.30 0.61 -0.18 -0.55 8.60 8.19 2jpuA17 GLU 15 HA -0.11 0.00 0.48 -0.75 4.29 3.91 2jpuA17 GLU 15 HB2 -0.27 0.18 0.20 -0.04 2.09 2.16 2jpuA17 GLU 15 HB3 -0.17 -0.04 0.03 -0.04 1.99 1.77 2jpuA17 GLU 15 HG2 -0.32 -0.07 0.02 -0.04 2.34 1.93 2jpuA17 GLU 15 HG3 -0.92 0.30 0.06 -0.04 2.34 1.74 2jpuA17 GLU 16 H -0.20 0.55 -0.19 -0.55 8.60 8.21 2jpuA17 GLU 16 HA -0.16 0.05 0.41 -0.75 4.29 3.83 2jpuA17 GLU 16 HB2 -0.35 0.08 0.26 -0.04 2.09 2.04 2jpuA17 GLU 16 HB3 -0.44 -0.05 -0.01 -0.04 1.99 1.45 2jpuA17 GLU 16 HG2 -0.18 0.17 0.00 -0.04 2.34 2.29 2jpuA17 GLU 16 HG3 -0.21 -0.05 -0.03 -0.04 2.34 2.01 2jpuA17 PHE 17 H -0.14 0.62 -0.13 -0.55 8.34 8.13 2jpuA17 PHE 17 HA -0.04 0.07 0.58 -0.75 4.62 4.47 2jpuA17 PHE 17 HB2 -0.10 0.13 0.06 -0.04 3.15 3.20 2jpuA17 PHE 17 HB3 -0.04 -0.12 -0.04 -0.04 3.06 2.82 2jpuA17 PHE 17 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.14 2jpuA17 PHE 17 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.26 2jpuA17 PHE 17 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 2jpuA17 LEU 18 H 0.03 0.51 -0.21 -0.55 8.37 8.15 2jpuA17 LEU 18 HA 0.10 0.02 0.60 -0.75 4.35 4.32 2jpuA17 LEU 18 HB2 0.13 0.05 0.14 -0.04 1.64 1.92 2jpuA17 LEU 18 HB3 0.03 0.14 0.17 -0.04 1.64 1.94 2jpuA17 LEU 18 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 2jpuA17 LEU 18 HD13 0.12 -0.03 0.02 -0.04 0.93 1.01 2jpuA17 LEU 18 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.94 2jpuA17 SER 19 H -0.02 0.52 -0.26 -0.55 8.46 8.16 2jpuA17 SER 19 HA 0.00 0.03 0.48 -0.75 4.49 4.25 2jpuA17 SER 19 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 2jpuA17 SER 19 HB3 -0.06 0.15 0.14 -0.04 3.93 4.11 2jpuA17 LYS 20 H 0.02 0.09 -0.50 -0.55 8.42 7.48 2jpuA17 LYS 20 HA 0.02 0.08 0.60 -0.75 4.32 4.26 2jpuA17 LYS 20 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 2jpuA17 LYS 20 HB3 0.17 0.07 0.26 -0.04 1.79 2.24 2jpuA17 LYS 20 HG2 0.08 -0.03 -0.30 -0.04 1.46 1.17 2jpuA17 LYS 20 HG3 0.06 0.02 0.03 -0.04 1.46 1.52 2jpuA17 LYS 20 HD2 0.21 0.02 -0.01 -0.04 1.69 1.87 2jpuA17 LYS 20 HD3 0.33 -0.08 -0.00 -0.04 1.68 1.88 2jpuA17 LYS 20 HE2 0.07 -0.04 -0.07 -0.04 2.99 2.90 2jpuA17 LYS 20 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 2jpuA17 GLY 21 H 0.07 0.36 -0.13 -0.55 8.43 8.18 2jpuA17 GLY 21 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 2jpuA17 GLY 21 HA3 0.03 0.18 0.83 -0.51 4.01 4.54 2jpuA17 ASP 22 H 0.09 0.43 0.19 -0.55 8.40 8.55 2jpuA17 ASP 22 HA 0.02 0.20 0.99 -0.75 4.63 5.09 2jpuA17 ASP 22 HB2 0.03 0.13 -0.06 -0.04 2.71 2.77 2jpuA17 ASP 22 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 2jpuA17 LEU 23 H 0.01 0.16 0.17 -0.55 8.37 8.17 2jpuA17 LEU 23 HA 0.07 0.21 0.72 -0.75 4.35 4.60 2jpuA17 LEU 23 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 2jpuA17 LEU 23 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 2jpuA17 LEU 23 HG 0.03 0.03 -0.03 -0.04 1.64 1.62 2jpuA17 LEU 23 HD13 0.02 0.01 -0.14 -0.04 0.93 0.77 2jpuA17 LEU 23 HD23 0.05 0.02 -0.17 -0.04 0.89 0.74 2jpuA17 VAL 24 H -0.03 0.07 0.12 -0.55 8.24 7.85 2jpuA17 VAL 24 HA -0.03 0.12 0.25 -0.75 4.13 3.72 2jpuA17 VAL 24 HB -0.11 -0.04 0.14 -0.04 2.12 2.07 2jpuA17 VAL 24 HG13 -0.18 0.03 -0.10 -0.04 0.97 0.68 2jpuA17 VAL 24 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 2jpuA17 GLN 25 H -0.22 0.08 -0.14 -0.55 8.47 7.64 2jpuA17 GLN 25 HA -0.40 0.13 0.36 -0.75 4.36 3.69 2jpuA17 GLN 25 HB2 -0.85 0.01 -0.02 -0.04 2.15 1.24 2jpuA17 GLN 25 HB3 -1.55 0.06 0.01 -0.04 2.02 0.50 2jpuA17 GLN 25 HG2 -0.45 0.05 0.00 -0.04 2.40 1.96 2jpuA17 GLN 25 HG3 -0.34 -0.10 0.03 -0.04 2.39 1.94 2jpuA17 GLN 25 HE21 -0.34 -0.00 -0.01 -0.04 6.97 6.58 2jpuA17 GLN 25 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 2jpuA17 ALA 26 H -0.11 0.06 -0.69 -0.55 8.40 7.11 2jpuA17 ALA 26 HA -0.05 0.08 0.47 -0.75 4.34 4.09 2jpuA17 ALA 26 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 2jpuA17 CYS 27 H 0.06 0.61 -0.06 -0.55 8.50 8.56 2jpuA17 CYS 27 HA 0.33 -0.02 0.29 -0.75 4.58 4.43 2jpuA17 CYS 27 HB2 0.03 0.12 0.09 -0.04 2.97 3.18 2jpuA17 CYS 27 HB3 0.07 0.02 -0.03 -0.04 2.97 2.99 2jpuA17 GLU 28 H 0.01 0.35 -0.30 -0.55 8.60 8.11 2jpuA17 GLU 28 HA 0.20 0.08 0.38 -0.75 4.29 4.20 2jpuA17 GLU 28 HB2 -0.01 0.08 0.07 -0.04 2.09 2.18 2jpuA17 GLU 28 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 2jpuA17 GLU 28 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 2jpuA17 GLU 28 HG3 0.11 -0.05 -0.18 -0.04 2.34 2.18 2jpuA17 LYS 29 H 0.04 0.34 -0.32 -0.55 8.42 7.93 2jpuA17 LYS 29 HA 0.12 0.03 0.54 -0.75 4.32 4.26 2jpuA17 LYS 29 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 2jpuA17 LYS 29 HB3 0.15 0.06 0.10 -0.04 1.79 2.06 2jpuA17 LYS 29 HG2 0.28 -0.05 -0.01 -0.04 1.46 1.64 2jpuA17 LYS 29 HG3 0.10 0.08 0.01 -0.04 1.46 1.62 2jpuA17 LYS 29 HD2 0.41 0.08 -0.14 -0.04 1.69 2.00 2jpuA17 LYS 29 HD3 0.21 -0.08 -0.07 -0.04 1.68 1.70 2jpuA17 LYS 29 HE2 0.25 0.02 -0.02 -0.04 2.99 3.20 2jpuA17 LYS 29 HE3 0.41 -0.00 -0.04 -0.04 2.99 3.32 2jpuA17 TYR 30 H 0.08 0.69 -0.01 -0.55 8.29 8.50 2jpuA17 TYR 30 HA 0.14 0.04 0.59 -0.75 4.56 4.58 2jpuA17 TYR 30 HB2 0.10 0.10 0.12 -0.04 3.06 3.33 2jpuA17 TYR 30 HB3 0.10 -0.05 -0.05 -0.04 2.98 2.94 2jpuA17 TYR 30 HD2 0.11 -0.05 -0.19 -0.04 7.15 6.98 2jpuA17 TYR 30 HE2 0.10 0.01 -0.06 -0.04 6.85 6.86 2jpuA17 TYR 31 H 0.31 0.65 -0.21 -0.55 8.29 8.48 2jpuA17 TYR 31 HA 0.06 -0.01 0.45 -0.75 4.56 4.31 2jpuA17 TYR 31 HB2 0.04 0.08 0.09 -0.04 3.06 3.23 2jpuA17 TYR 31 HB3 0.06 0.21 0.19 -0.04 2.98 3.40 2jpuA17 TYR 31 HD2 -0.17 0.09 -0.12 -0.04 7.15 6.91 2jpuA17 TYR 31 HE2 -0.08 -0.02 -0.07 -0.04 6.85 6.64 2jpuA17 LYS 32 H 0.12 0.47 -0.18 -0.55 8.42 8.27 2jpuA17 LYS 32 HA -0.25 -0.00 0.40 -0.75 4.32 3.72 2jpuA17 LYS 32 HB2 -0.12 0.07 0.25 -0.04 1.87 2.04 2jpuA17 LYS 32 HB3 -0.76 -0.03 -0.02 -0.04 1.79 0.94 2jpuA17 LYS 32 HG2 -0.38 0.01 0.01 -0.04 1.46 1.05 2jpuA17 LYS 32 HG3 -0.44 -0.06 0.04 -0.04 1.46 0.95 2jpuA17 LYS 32 HD2 0.05 -0.11 -0.06 -0.04 1.69 1.53 2jpuA17 LYS 32 HD3 0.14 0.29 0.06 -0.04 1.68 2.12 2jpuA17 LYS 32 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2jpuA17 LYS 32 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2jpuA17 ALA 33 H 0.07 0.68 -0.20 -0.55 8.40 8.41 2jpuA17 ALA 33 HA 0.08 -0.02 0.37 -0.75 4.34 4.02 2jpuA17 ALA 33 HB3 0.21 0.03 0.02 -0.04 1.41 1.63 2jpuA17 ALA 34 H 0.09 0.46 -0.40 -0.55 8.40 8.01 2jpuA17 ALA 34 HA 0.11 0.04 0.50 -0.75 4.34 4.23 2jpuA17 ALA 34 HB3 0.25 0.03 0.08 -0.04 1.41 1.73 2jpuA17 GLU 35 H -0.04 0.78 -0.02 -0.55 8.60 8.78 2jpuA17 GLU 35 HA -0.11 -0.01 0.35 -0.75 4.29 3.76 2jpuA17 GLU 35 HB2 -0.53 0.07 0.07 -0.04 2.09 1.65 2jpuA17 GLU 35 HB3 -0.27 0.05 0.20 -0.04 1.99 1.92 2jpuA17 GLU 35 HG2 -0.15 -0.02 -0.19 -0.04 2.34 1.94 2jpuA17 GLU 35 HG3 -0.05 -0.07 -0.02 -0.04 2.34 2.16 2jpuA17 GLU 36 H -0.15 0.71 -0.09 -0.55 8.60 8.52 2jpuA17 GLU 36 HA -0.28 0.03 0.45 -0.75 4.29 3.74 2jpuA17 GLU 36 HB2 -0.07 0.16 0.04 -0.04 2.09 2.18 2jpuA17 GLU 36 HB3 -0.08 -0.10 -0.06 -0.04 1.99 1.70 2jpuA17 GLU 36 HG2 -0.16 0.05 0.03 -0.04 2.34 2.22 2jpuA17 GLU 36 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.16 2jpuA17 ALA 37 H -0.09 0.35 -0.42 -0.55 8.40 7.69 2jpuA17 ALA 37 HA -0.09 -0.04 0.39 -0.75 4.34 3.84 2jpuA17 ALA 37 HB3 -0.02 0.08 0.11 -0.04 1.41 1.53 2jpuA17 ILE 38 H -0.24 0.70 -0.11 -0.55 8.25 8.05 2jpuA17 ILE 38 HA -0.30 0.01 0.43 -0.75 4.18 3.57 2jpuA17 ILE 38 HB -0.70 0.11 0.13 -0.04 1.89 1.39 2jpuA17 ILE 38 HG12 -0.24 0.29 0.06 -0.04 1.49 1.56 2jpuA17 ILE 38 HG13 -1.03 -0.06 -0.05 -0.04 1.21 0.03 2jpuA17 ILE 38 HG23 -0.62 -0.01 -0.14 -0.04 0.93 0.12 2jpuA17 ILE 38 HD13 -0.21 -0.02 -0.04 -0.04 0.88 0.57 2jpuA17 LYS 39 H -0.59 0.56 -0.15 -0.55 8.42 7.69 2jpuA17 LYS 39 HA -1.78 -0.03 0.36 -0.75 4.32 2.12 2jpuA17 LYS 39 HB2 -1.54 -0.06 0.11 -0.04 1.87 0.34 2jpuA17 LYS 39 HB3 -0.66 0.15 0.26 -0.04 1.79 1.50 2jpuA17 LYS 39 HG2 -0.52 0.04 -0.33 -0.04 1.46 0.61 2jpuA17 LYS 39 HG3 -1.36 -0.03 -0.05 -0.04 1.46 -0.02 2jpuA17 LYS 39 HD2 -0.48 -0.04 0.02 -0.04 1.69 1.14 2jpuA17 LYS 39 HD3 -0.34 -0.04 0.07 -0.04 1.68 1.33 2jpuA17 LYS 39 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.81 2jpuA17 LYS 39 HE3 0.07 0.05 -0.02 -0.04 2.99 3.04 2jpuA17 LEU 40 H -0.35 0.71 -0.08 -0.55 8.37 8.10 2jpuA17 LEU 40 HA -0.14 0.01 0.44 -0.75 4.35 3.90 2jpuA17 LEU 40 HB2 -0.13 0.11 0.22 -0.04 1.64 1.79 2jpuA17 LEU 40 HB3 -0.07 0.02 0.01 -0.04 1.64 1.55 2jpuA17 LEU 40 HG -0.06 0.00 0.05 -0.04 1.64 1.59 2jpuA17 LEU 40 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.73 2jpuA17 LEU 40 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.78 2jpuA17 LEU 41 H -0.18 0.72 -0.07 -0.55 8.37 8.28 2jpuA17 LEU 41 HA -0.05 0.03 0.30 -0.75 4.35 3.88 2jpuA17 LEU 41 HB2 -0.16 0.05 0.15 -0.04 1.64 1.64 2jpuA17 LEU 41 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.47 2jpuA17 LEU 41 HG -0.07 0.22 0.06 -0.04 1.64 1.81 2jpuA17 LEU 41 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.66 2jpuA17 LEU 41 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 2jpuA17 VAL 42 H -0.20 0.76 -0.16 -0.55 8.24 8.09 2jpuA17 VAL 42 HA -0.04 -0.02 0.43 -0.75 4.13 3.74 2jpuA17 VAL 42 HB -0.05 0.20 0.13 -0.04 2.12 2.35 2jpuA17 VAL 42 HG13 0.25 -0.04 -0.11 -0.04 0.97 1.03 2jpuA17 VAL 42 HG23 -0.09 0.07 -0.04 -0.04 0.95 0.85 2jpuA17 ILE 43 H -0.02 0.45 -0.23 -0.55 8.25 7.90 2jpuA17 ILE 43 HA 0.08 -0.06 0.31 -0.75 4.18 3.75 2jpuA17 ILE 43 HB 0.03 0.13 0.10 -0.04 1.89 2.11 2jpuA17 ILE 43 HG12 0.26 -0.11 -0.05 -0.04 1.49 1.56 2jpuA17 ILE 43 HG13 0.20 0.19 0.08 -0.04 1.21 1.63 2jpuA17 ILE 43 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 2jpuA17 ILE 43 HD13 0.26 -0.01 -0.04 -0.04 0.88 1.05 2jpuA17 GLU 44 H -0.01 0.55 -0.06 -0.55 8.60 8.53 2jpuA17 GLU 44 HA 0.01 0.05 0.33 -0.75 4.29 3.93 2jpuA17 GLU 44 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2jpuA17 GLU 44 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 2jpuA17 GLU 44 HG2 -0.00 -0.09 -0.10 -0.04 2.34 2.10 2jpuA17 GLU 44 HG3 -0.01 0.18 0.12 -0.04 2.34 2.59 2jpuA17 ASN 45 H -0.00 0.29 -0.49 -0.55 8.53 7.78 2jpuA17 ASN 45 HA 0.01 0.10 0.67 -0.75 4.76 4.78 2jpuA17 ASN 45 HB2 -0.01 0.12 0.24 -0.04 2.88 3.18 2jpuA17 ASN 45 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2jpuA17 ASN 45 HD21 -0.03 0.73 0.11 -0.04 7.03 7.79 2jpuA17 ASN 45 HD22 -0.01 -0.11 -0.00 -0.04 7.74 7.58 2jpuA17 ASN 46 H 0.01 0.04 0.19 -0.55 8.53 8.22 2jpuA17 ASN 46 HA 0.01 0.13 0.32 -0.75 4.76 4.47 2jpuA17 ASN 46 HB2 0.00 0.39 -0.05 -0.04 2.88 3.19 2jpuA17 ASN 46 HB3 0.00 -0.08 -0.08 -0.04 2.79 2.60 2jpuA17 ASN 46 HD21 0.01 0.20 0.16 -0.04 7.03 7.35 2jpuA17 ASN 46 HD22 0.00 -0.06 0.09 -0.04 7.74 7.73 2jpuA17 LEU 47 H 0.02 0.43 0.24 -0.55 8.37 8.52 2jpuA17 LEU 47 HA 0.00 0.13 0.46 -0.75 4.35 4.19 2jpuA17 LEU 47 HB2 0.04 0.14 0.24 -0.04 1.64 2.02 2jpuA17 LEU 47 HB3 0.01 -0.11 0.20 -0.04 1.64 1.70 2jpuA17 LEU 47 HG -0.01 0.00 0.08 -0.04 1.64 1.68 2jpuA17 LEU 47 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 2jpuA17 LEU 47 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2jpuA17 LYS 48 H 0.01 0.72 -0.05 -0.55 8.42 8.54 2jpuA17 LYS 48 HA 0.01 0.08 0.38 -0.75 4.32 4.04 2jpuA17 LYS 48 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2jpuA17 LYS 48 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 2jpuA17 LYS 48 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2jpuA17 LYS 48 HG3 0.01 0.20 0.03 -0.04 1.46 1.65 2jpuA17 LYS 48 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2jpuA17 LYS 48 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2jpuA17 LYS 48 HE2 -0.00 0.01 0.02 -0.04 2.99 2.99 2jpuA17 LYS 48 HE3 -0.00 0.07 0.07 -0.04 2.99 3.08 2jpuA17 GLU 49 H -0.01 0.17 -0.30 -0.55 8.60 7.91 2jpuA17 GLU 49 HA -0.04 0.11 0.37 -0.75 4.29 3.98 2jpuA17 GLU 49 HB2 -0.03 0.03 -0.04 -0.04 2.09 2.01 2jpuA17 GLU 49 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 2jpuA17 GLU 49 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.34 2jpuA17 GLU 49 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2jpuA17 ILE 50 H -0.02 0.36 -0.43 -0.55 8.25 7.60 2jpuA17 ILE 50 HA -0.10 0.14 0.70 -0.75 4.18 4.16 2jpuA17 ILE 50 HB 0.06 0.19 0.09 -0.04 1.89 2.19 2jpuA17 ILE 50 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 2jpuA17 ILE 50 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 2jpuA17 ILE 50 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 2jpuA17 ILE 50 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2jpuA17 THR 51 H -0.06 0.18 -0.17 -0.55 8.28 7.68 2jpuA17 THR 51 HA -0.45 0.08 0.39 -0.75 4.39 3.66 2jpuA17 THR 51 HB -0.03 0.07 0.19 -0.04 4.32 4.50 2jpuA17 THR 51 HG23 0.05 0.01 -0.08 -0.04 1.22 1.17 2jpuA17 ASN 52 H -0.10 0.74 0.07 -0.55 8.53 8.69 2jpuA17 ASN 52 HA -0.11 0.09 0.37 -0.75 4.76 4.36 2jpuA17 ASN 52 HB2 -0.06 -0.00 0.09 -0.04 2.88 2.87 2jpuA17 ASN 52 HB3 -0.05 0.03 0.10 -0.04 2.79 2.83 2jpuA17 ASN 52 HD21 -0.05 0.00 -0.11 -0.04 7.03 6.83 2jpuA17 ASN 52 HD22 -0.06 -0.03 -0.22 -0.04 7.74 7.39 2jpuA17 ASN 53 H -0.17 0.11 -0.85 -0.55 8.53 7.07 2jpuA17 ASN 53 HA -0.11 0.06 0.44 -0.75 4.76 4.40 2jpuA17 ASN 53 HB2 -0.12 0.24 0.17 -0.04 2.88 3.13 2jpuA17 ASN 53 HB3 -0.22 0.26 0.05 -0.04 2.79 2.84 2jpuA17 ASN 53 HD21 -0.07 0.07 0.06 -0.04 7.03 7.05 2jpuA17 ASN 53 HD22 -0.05 -0.06 0.03 -0.04 7.74 7.62 2jpuA17 VAL 54 H -0.36 0.47 -0.44 -0.55 8.24 7.36 2jpuA17 VAL 54 HA -0.23 0.08 0.76 -0.75 4.13 3.98 2jpuA17 VAL 54 HB -0.92 0.14 -0.00 -0.04 2.12 1.30 2jpuA17 VAL 54 HG13 -0.37 -0.03 -0.14 -0.04 0.97 0.38 2jpuA17 VAL 54 HG23 -0.68 0.03 -0.03 -0.04 0.95 0.23 2jpuA17 LYS 55 H -0.17 0.27 -0.56 -0.55 8.42 7.41 2jpuA17 LYS 55 HA -0.11 0.09 0.36 -0.75 4.32 3.91 2jpuA17 LYS 55 HB2 -0.09 -0.09 0.19 -0.04 1.87 1.84 2jpuA17 LYS 55 HB3 -0.07 0.02 0.07 -0.04 1.79 1.77 2jpuA17 LYS 55 HG2 -0.05 0.00 0.04 -0.04 1.46 1.42 2jpuA17 LYS 55 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.34 2jpuA17 LYS 55 HD2 -0.04 -0.02 -0.13 -0.04 1.69 1.46 2jpuA17 LYS 55 HD3 -0.04 0.07 -0.20 -0.04 1.68 1.47 2jpuA17 LYS 55 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2jpuA17 LYS 55 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2jpuA17 ASN 56 H -0.09 0.09 -0.33 -0.55 8.53 7.65 2jpuA17 ASN 56 HA -0.04 0.06 0.34 -0.75 4.76 4.37 2jpuA17 ASN 56 HB2 -0.04 -0.00 0.06 -0.04 2.88 2.85 2jpuA17 ASN 56 HB3 -0.05 -0.02 0.02 -0.04 2.79 2.70 2jpuA17 ASN 56 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 2jpuA17 ASN 56 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2jpuA17 LYS 57 H -0.09 0.04 -0.40 -0.55 8.42 7.43 2jpuA17 LYS 57 HA -0.01 0.09 0.63 -0.75 4.32 4.27 2jpuA17 LYS 57 HB2 -0.08 0.03 0.04 -0.04 1.87 1.82 2jpuA17 LYS 57 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 2jpuA17 LYS 57 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2jpuA17 LYS 57 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2jpuA17 LYS 57 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 2jpuA17 LYS 57 HD3 -0.00 0.10 -0.02 -0.04 1.68 1.72 2jpuA17 LYS 57 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2jpuA17 LYS 57 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2jpuA17 GLY 58 H 0.02 0.02 0.17 -0.55 8.43 8.09 2jpuA17 GLY 58 HA2 0.03 0.27 0.84 -0.51 4.01 4.65 2jpuA17 GLY 58 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 2jpuA17 ARG 59 H 0.06 0.00 0.11 -0.55 8.46 8.08 2jpuA17 ARG 59 HA 0.23 0.20 0.92 -0.75 4.34 4.94 2jpuA17 ARG 59 HB2 0.11 0.01 -0.03 -0.04 1.90 1.95 2jpuA17 ARG 59 HB3 0.11 -0.03 0.04 -0.04 1.80 1.88 2jpuA17 ARG 59 HG2 0.18 0.18 -0.12 -0.04 1.67 1.86 2jpuA17 ARG 59 HG3 0.13 -0.02 0.05 -0.04 1.67 1.79 2jpuA17 ARG 59 HD2 0.12 -0.02 -0.04 -0.04 3.22 3.24 2jpuA17 ARG 59 HD3 0.12 -0.01 -0.02 -0.04 3.22 3.27 2jpuA17 TRP 60 H 0.51 0.13 0.08 -0.55 7.97 8.14 2jpuA17 TRP 60 HA -0.01 0.08 0.38 -0.75 4.62 4.32 2jpuA17 TRP 60 HB2 -0.04 -0.02 0.06 -0.04 3.23 3.19 2jpuA17 TRP 60 HB3 -0.06 0.01 -0.08 -0.04 3.23 3.06 2jpuA17 TRP 60 HD1 -0.02 -0.03 -0.01 -0.04 7.22 7.12 2jpuA17 TRP 60 HE1 -0.03 0.06 -0.06 -0.04 10.20 10.14 2jpuA17 TRP 60 HE3 -0.12 -0.06 -0.11 -0.04 7.59 7.25 2jpuA17 TRP 60 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.33 2jpuA17 TRP 60 HZ3 -0.12 -0.04 -0.12 -0.04 7.13 6.81 2jpuA17 TRP 60 HH2 -0.07 -0.04 -0.11 -0.04 7.19 6.93 2jpuA17 LYS 61 H 0.04 0.17 0.16 -0.55 8.42 8.24 2jpuA17 LYS 61 HA 0.14 0.14 0.58 -0.75 4.32 4.42 2jpuA17 LYS 61 HB2 0.02 -0.06 0.17 -0.04 1.87 1.97 2jpuA17 LYS 61 HB3 0.06 -0.04 0.09 -0.04 1.79 1.87 2jpuA17 LYS 61 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 2jpuA17 LYS 61 HG3 -0.02 0.07 0.12 -0.04 1.46 1.59 2jpuA17 LYS 61 HD2 -0.03 0.08 0.04 -0.04 1.69 1.74 2jpuA17 LYS 61 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 2jpuA17 LYS 61 HE2 0.02 -0.12 0.03 -0.04 2.99 2.87 2jpuA17 LYS 61 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 2jpuA17 SER 62 H 0.21 0.26 0.20 -0.55 8.46 8.58 2jpuA17 SER 62 HA 0.34 0.10 0.27 -0.75 4.49 4.44 2jpuA17 SER 62 HB2 0.37 -0.00 0.11 -0.04 3.95 4.39 2jpuA17 SER 62 HB3 0.58 0.05 0.05 -0.04 3.93 4.57 2jpuA17 GLU 63 H 0.09 0.11 -0.20 -0.55 8.60 8.06 2jpuA17 GLU 63 HA -0.11 0.12 0.44 -0.75 4.29 3.99 2jpuA17 GLU 63 HB2 0.05 0.04 0.08 -0.04 2.09 2.21 2jpuA17 GLU 63 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 2jpuA17 GLU 63 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 2jpuA17 GLU 63 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2jpuA17 ASN 64 H 0.05 0.14 -0.29 -0.55 8.53 7.88 2jpuA17 ASN 64 HA 0.01 0.09 0.43 -0.75 4.76 4.53 2jpuA17 ASN 64 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 2jpuA17 ASN 64 HB3 0.03 0.09 0.07 -0.04 2.79 2.94 2jpuA17 ASN 64 HD21 -0.22 -0.03 -0.02 -0.04 7.03 6.72 2jpuA17 ASN 64 HD22 -0.18 0.08 0.08 -0.04 7.74 7.68 2jpuA17 LEU 65 H 0.07 0.43 -0.25 -0.55 8.37 8.08 2jpuA17 LEU 65 HA -0.13 0.05 0.37 -0.75 4.35 3.88 2jpuA17 LEU 65 HB2 0.11 0.15 0.10 -0.04 1.64 1.96 2jpuA17 LEU 65 HB3 -0.81 -0.02 -0.05 -0.04 1.64 0.72 2jpuA17 LEU 65 HG 0.19 0.12 -0.26 -0.04 1.64 1.65 2jpuA17 LEU 65 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 2jpuA17 LEU 65 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 2jpuA17 PHE 66 H 0.11 0.50 -0.19 -0.55 8.34 8.21 2jpuA17 PHE 66 HA 0.06 0.03 0.39 -0.75 4.62 4.35 2jpuA17 PHE 66 HB2 -0.29 0.03 0.10 -0.04 3.15 2.95 2jpuA17 PHE 66 HB3 -0.19 0.12 0.11 -0.04 3.06 3.06 2jpuA17 PHE 66 HD2 0.01 0.00 -0.08 -0.04 7.28 7.18 2jpuA17 PHE 66 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2jpuA17 PHE 66 HZ 0.04 0.01 -0.02 -0.04 7.32 7.30 2jpuA17 LYS 67 H 0.01 0.33 -0.35 -0.55 8.42 7.85 2jpuA17 LYS 67 HA -0.13 0.08 0.51 -0.75 4.32 4.02 2jpuA17 LYS 67 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 2jpuA17 LYS 67 HB3 -0.03 0.06 0.07 -0.04 1.79 1.85 2jpuA17 LYS 67 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 2jpuA17 LYS 67 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.33 2jpuA17 LYS 67 HD2 -0.06 -0.03 0.09 -0.04 1.69 1.65 2jpuA17 LYS 67 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 2jpuA17 LYS 67 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2jpuA17 LYS 67 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2jpuA17 ALA 68 H -0.09 0.73 -0.03 -0.55 8.40 8.46 2jpuA17 ALA 68 HA -0.07 0.00 0.49 -0.75 4.34 4.01 2jpuA17 ALA 68 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2jpuA17 SER 69 H -0.29 0.54 -0.35 -0.55 8.46 7.81 2jpuA17 SER 69 HA -0.22 0.02 0.35 -0.75 4.49 3.87 2jpuA17 SER 69 HB2 -0.28 0.19 0.07 -0.04 3.95 3.89 2jpuA17 SER 69 HB3 -0.14 -0.11 -0.15 -0.04 3.93 3.50 2jpuA17 LYS 70 H -0.24 0.29 -0.47 -0.55 8.42 7.45 2jpuA17 LYS 70 HA -0.16 0.03 0.49 -0.75 4.32 3.93 2jpuA17 LYS 70 HB2 -0.24 0.06 0.22 -0.04 1.87 1.87 2jpuA17 LYS 70 HB3 -0.12 0.08 0.11 -0.04 1.79 1.82 2jpuA17 LYS 70 HG2 -0.14 -0.03 0.07 -0.04 1.46 1.32 2jpuA17 LYS 70 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 2jpuA17 LYS 70 HD2 -0.06 0.01 -0.13 -0.04 1.69 1.47 2jpuA17 LYS 70 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.56 2jpuA17 LYS 70 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2jpuA17 LYS 70 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2jpuA17 LEU 71 H -0.11 0.41 -0.13 -0.55 8.37 7.99 2jpuA17 LEU 71 HA -0.06 0.07 0.52 -0.75 4.35 4.14 2jpuA17 LEU 71 HB2 -0.06 0.13 0.19 -0.04 1.64 1.86 2jpuA17 LEU 71 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.58 2jpuA17 LEU 71 HG -0.06 0.15 0.06 -0.04 1.64 1.74 2jpuA17 LEU 71 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 2jpuA17 LEU 71 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 2jpuA17 LEU 72 H -0.11 0.52 -0.21 -0.55 8.37 8.02 2jpuA17 LEU 72 HA -0.07 0.03 0.42 -0.75 4.35 3.98 2jpuA17 LEU 72 HB2 -0.14 0.10 0.10 -0.04 1.64 1.65 2jpuA17 LEU 72 HB3 -0.13 -0.08 0.11 -0.04 1.64 1.51 2jpuA17 LEU 72 HG -0.12 0.27 -0.02 -0.04 1.64 1.72 2jpuA17 LEU 72 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.57 2jpuA17 LEU 72 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2jpuA17 ARG 73 H -0.08 0.28 -0.97 -0.55 8.46 7.13 2jpuA17 ARG 73 HA -0.06 0.25 0.37 -0.75 4.34 4.16 2jpuA17 ARG 73 HB2 -0.07 0.16 0.19 -0.04 1.90 2.14 2jpuA17 ARG 73 HB3 -0.05 0.02 0.01 -0.04 1.80 1.74 2jpuA17 ARG 73 HG2 -0.04 -0.07 0.15 -0.04 1.67 1.67 2jpuA17 ARG 73 HG3 -0.04 -0.02 0.08 -0.04 1.67 1.65 2jpuA17 ARG 73 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.02 2jpuA17 ARG 73 HD3 -0.02 -0.06 -0.10 -0.04 3.22 2.99 2jpuA17 SER 74 H -0.04 0.42 -0.39 -0.55 8.46 7.90 2jpuA17 SER 74 HA -0.02 0.03 0.34 -0.75 4.49 4.09 2jpuA17 SER 74 HB2 -0.02 0.02 0.11 -0.04 3.95 4.01 2jpuA17 SER 74 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2jpuA17 ASN 75 H -0.03 0.33 -0.37 -0.55 8.53 7.91 2jpuA17 ASN 75 HA 0.02 0.10 0.62 -0.75 4.76 4.74 2jpuA17 ASN 75 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 2jpuA17 ASN 75 HB3 -0.05 0.05 0.17 -0.04 2.79 2.92 2jpuA17 ASN 75 HD21 0.04 0.00 0.00 -0.04 7.03 7.03 2jpuA17 ASN 75 HD22 0.15 -0.00 -0.01 -0.04 7.74 7.84 2jpuA17 ASN 76 H -0.05 0.45 0.08 -0.55 8.53 8.47 2jpuA17 ASN 76 HA 0.01 0.16 0.67 -0.75 4.76 4.84 2jpuA17 ASN 76 HB2 0.06 0.18 -0.11 -0.04 2.88 2.96 2jpuA17 ASN 76 HB3 -0.12 -0.03 0.01 -0.04 2.79 2.60 2jpuA17 ASN 76 HD21 0.07 0.16 0.09 -0.04 7.03 7.31 2jpuA17 ASN 76 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 2jpuA17 THR 77 H -0.00 0.20 0.16 -0.55 8.28 8.09 2jpuA17 THR 77 HA -0.03 0.17 0.45 -0.75 4.39 4.23 2jpuA17 THR 77 HB -0.00 0.09 0.13 -0.04 4.32 4.50 2jpuA17 THR 77 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 2jpuA17 GLU 78 H -0.02 0.08 -0.28 -0.55 8.60 7.83 2jpuA17 GLU 78 HA 0.00 0.14 0.50 -0.75 4.29 4.17 2jpuA17 GLU 78 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.07 2jpuA17 GLU 78 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2jpuA17 GLU 78 HG2 0.01 0.04 -0.04 -0.04 2.34 2.32 2jpuA17 GLU 78 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2jpuA17 ILE 79 H -0.07 0.32 -0.44 -0.55 8.25 7.52 2jpuA17 ILE 79 HA -0.10 -0.01 0.31 -0.75 4.18 3.62 2jpuA17 ILE 79 HB -0.11 0.22 -0.02 -0.04 1.89 1.93 2jpuA17 ILE 79 HG12 -0.15 -0.05 0.06 -0.04 1.49 1.31 2jpuA17 ILE 79 HG13 -0.18 0.12 0.04 -0.04 1.21 1.15 2jpuA17 ILE 79 HG23 -0.15 -0.04 -0.12 -0.04 0.93 0.58 2jpuA17 ILE 79 HD13 -0.47 -0.02 -0.04 -0.04 0.88 0.31 2jpuA17 PRO 80 HA -0.01 0.01 0.30 -0.51 4.44 4.23 2jpuA17 PRO 80 HB2 -0.09 0.01 -0.10 -0.04 2.28 2.05 2jpuA17 PRO 80 HB3 -0.18 0.03 -0.19 -0.04 2.02 1.63 2jpuA17 PRO 80 HG2 -0.04 0.07 0.03 -0.04 2.03 2.05 2jpuA17 PRO 80 HG3 -0.08 0.08 0.05 -0.04 2.03 2.05 2jpuA17 PRO 80 HD2 -0.05 0.06 -0.29 -0.04 3.68 3.35 2jpuA17 PRO 80 HD3 -0.09 0.37 0.04 -0.04 3.65 3.94 2jpuA17 ILE 81 H 0.02 0.24 -0.52 -0.55 8.25 7.44 2jpuA17 ILE 81 HA 0.09 0.06 0.45 -0.75 4.18 4.02 2jpuA17 ILE 81 HB 0.03 0.14 0.14 -0.04 1.89 2.16 2jpuA17 ILE 81 HG12 0.04 -0.01 0.00 -0.04 1.49 1.48 2jpuA17 ILE 81 HG13 0.02 0.06 0.07 -0.04 1.21 1.31 2jpuA17 ILE 81 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.88 2jpuA17 ILE 81 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.84 2jpuA17 LEU 82 H 0.06 0.72 0.00 -0.55 8.37 8.60 2jpuA17 LEU 82 HA 0.07 0.01 0.45 -0.75 4.35 4.13 2jpuA17 LEU 82 HB2 0.05 0.11 0.13 -0.04 1.64 1.90 2jpuA17 LEU 82 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 2jpuA17 LEU 82 HG 0.02 0.23 -0.01 -0.04 1.64 1.84 2jpuA17 LEU 82 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2jpuA17 LEU 82 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 2jpuA17 TRP 83 H 0.25 0.67 -0.08 -0.55 7.97 8.26 2jpuA17 TRP 83 HA 0.08 0.02 0.47 -0.75 4.62 4.44 2jpuA17 TRP 83 HB2 -0.02 0.03 0.04 -0.04 3.23 3.24 2jpuA17 TRP 83 HB3 0.00 0.10 0.08 -0.04 3.23 3.37 2jpuA17 TRP 83 HD1 0.18 0.07 -0.09 -0.04 7.22 7.33 2jpuA17 TRP 83 HE1 -0.04 -0.00 -0.13 -0.04 10.20 9.99 2jpuA17 TRP 83 HE3 0.00 0.02 -0.08 -0.04 7.59 7.49 2jpuA17 TRP 83 HZ2 0.20 -0.01 -0.05 -0.04 7.44 7.54 2jpuA17 TRP 83 HZ3 -0.19 -0.05 -0.43 -0.04 7.13 6.42 2jpuA17 TRP 83 HH2 -0.38 0.00 -0.04 -0.04 7.19 6.72 2jpuA17 LYS 84 H 0.23 0.46 -0.38 -0.55 8.42 8.18 2jpuA17 LYS 84 HA 0.29 -0.01 0.39 -0.75 4.32 4.23 2jpuA17 LYS 84 HB2 0.27 0.15 0.19 -0.04 1.87 2.43 2jpuA17 LYS 84 HB3 0.14 0.28 0.22 -0.04 1.79 2.39 2jpuA17 LYS 84 HG2 0.14 -0.06 -0.23 -0.04 1.46 1.27 2jpuA17 LYS 84 HG3 0.26 -0.03 0.02 -0.04 1.46 1.67 2jpuA17 LYS 84 HD2 0.15 0.01 -0.00 -0.04 1.69 1.80 2jpuA17 LYS 84 HD3 0.10 0.03 0.00 -0.04 1.68 1.77 2jpuA17 LYS 84 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 2jpuA17 LYS 84 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.04 2jpuA17 SER 85 H 0.07 0.47 -0.26 -0.55 8.46 8.19 2jpuA17 SER 85 HA 0.01 0.03 0.45 -0.75 4.49 4.22 2jpuA17 SER 85 HB2 0.03 0.16 0.13 -0.04 3.95 4.22 2jpuA17 SER 85 HB3 0.00 -0.07 0.03 -0.04 3.93 3.86 2jpuA17 ALA 86 H -0.04 0.40 -0.22 -0.55 8.40 8.00 2jpuA17 ALA 86 HA -0.00 0.02 0.42 -0.75 4.34 4.02 2jpuA17 ALA 86 HB3 -0.15 0.03 0.07 -0.04 1.41 1.32 2jpuA17 TRP 87 H -0.30 0.84 -0.09 -0.55 7.97 7.88 2jpuA17 TRP 87 HA -0.37 -0.01 0.45 -0.75 4.62 3.94 2jpuA17 TRP 87 HB2 -0.73 0.01 0.05 -0.04 3.23 2.52 2jpuA17 TRP 87 HB3 -0.27 0.18 0.20 -0.04 3.23 3.30 2jpuA17 TRP 87 HD1 -0.24 0.04 -0.04 -0.04 7.22 6.93 2jpuA17 TRP 87 HE1 -0.30 0.00 -0.04 -0.04 10.20 9.82 2jpuA17 TRP 87 HE3 -0.03 0.01 0.02 -0.04 7.59 7.56 2jpuA17 TRP 87 HZ2 -0.09 0.02 -0.04 -0.04 7.44 7.29 2jpuA17 TRP 87 HZ3 0.12 -0.04 -0.02 -0.04 7.13 7.15 2jpuA17 TRP 87 HH2 0.04 -0.03 -0.05 -0.04 7.19 7.11 2jpuA17 THR 88 H -0.04 0.65 -0.19 -0.55 8.28 8.15 2jpuA17 THR 88 HA -0.32 -0.04 0.37 -0.75 4.39 3.65 2jpuA17 THR 88 HB -0.06 0.17 0.16 -0.04 4.32 4.55 2jpuA17 THR 88 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.01 2jpuA17 LEU 89 H -0.10 0.43 -0.35 -0.55 8.37 7.80 2jpuA17 LEU 89 HA -0.07 -0.02 0.26 -0.75 4.35 3.77 2jpuA17 LEU 89 HB2 0.02 0.29 0.11 -0.04 1.64 2.02 2jpuA17 LEU 89 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.51 2jpuA17 LEU 89 HG -0.02 0.33 0.09 -0.04 1.64 2.00 2jpuA17 LEU 89 HD13 0.07 -0.04 -0.03 -0.04 0.93 0.89 2jpuA17 LEU 89 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.76 2jpuA17 HIS 90 H -0.23 0.33 -0.45 -0.55 8.41 7.52 2jpuA17 HIS 90 HA -0.28 0.12 0.54 -0.75 4.63 4.26 2jpuA17 HIS 90 HB2 -0.84 0.02 0.08 -0.04 3.26 2.48 2jpuA17 HIS 90 HB3 -0.73 0.01 0.03 -0.04 3.20 2.47 2jpuA17 HIS 90 HD2 -0.32 -0.03 -0.02 -0.04 6.97 6.55 2jpuA17 HIS 90 HE1 -0.07 -0.03 -0.00 -0.04 7.75 7.60 2jpuA17 VAL 91 H -0.59 0.52 -0.00 -0.55 8.24 7.62 2jpuA17 VAL 91 HA -0.54 0.01 0.39 -0.75 4.13 3.24 2jpuA17 VAL 91 HB -0.54 -0.01 0.15 -0.04 2.12 1.69 2jpuA17 VAL 91 HG13 -0.39 -0.02 -0.11 -0.04 0.97 0.41 2jpuA17 VAL 91 HG23 -1.46 0.07 -0.01 -0.04 0.95 -0.49 2jpuA17 GLU 92 H -0.31 0.53 -0.12 -0.55 8.60 8.16 2jpuA17 GLU 92 HA -0.28 0.14 0.94 -0.75 4.29 4.34 2jpuA17 GLU 92 HB2 -0.19 0.03 0.17 -0.04 2.09 2.06 2jpuA17 GLU 92 HB3 -0.15 -0.10 0.22 -0.04 1.99 1.92 2jpuA17 GLU 92 HG2 -0.54 0.04 -0.02 -0.04 2.34 1.78 2jpuA17 GLU 92 HG3 -0.35 -0.02 -0.25 -0.04 2.34 1.67 2jpuA17 GLY 93 H -0.15 0.46 -0.50 -0.55 8.43 7.69 2jpuA17 GLY 93 HA2 -0.02 0.01 0.61 -0.51 4.01 4.10 2jpuA17 GLY 93 HA3 -0.06 0.42 0.41 -0.51 4.01 4.26 2jpuA17 PHE 94 H 0.07 0.12 -0.04 -0.55 8.34 7.93 2jpuA17 PHE 94 HA -0.07 -0.02 0.20 -0.75 4.62 3.97 2jpuA17 PHE 94 HB2 -0.10 -0.09 -0.08 -0.04 3.15 2.84 2jpuA17 PHE 94 HB3 -0.14 0.35 0.37 -0.04 3.06 3.59 2jpuA17 PHE 94 HD2 -0.09 -0.00 0.04 -0.04 7.28 7.18 2jpuA17 PHE 94 HE2 -0.06 -0.01 0.02 -0.04 7.38 7.29 2jpuA17 PHE 94 HZ -0.05 -0.00 0.02 -0.04 7.32 7.24 2jpuA17 HIS 95 H 0.02 -0.08 -0.61 -0.55 8.41 7.19 2jpuA17 HIS 95 HA -0.24 0.22 0.60 -0.75 4.63 4.45 2jpuA17 HIS 95 HB2 -0.17 0.19 0.03 -0.04 3.26 3.27 2jpuA17 HIS 95 HB3 -0.13 -0.31 0.11 -0.04 3.20 2.83 2jpuA17 HIS 95 HD2 -0.10 -0.12 -0.06 -0.04 6.97 6.64 2jpuA17 HIS 95 HE1 -0.11 -0.02 0.02 -0.04 7.75 7.60 2jpuA17 GLU 96 H 0.08 -0.01 -0.02 -0.55 8.60 8.10 2jpuA17 GLU 96 HA -0.10 0.23 0.55 -0.75 4.29 4.21 2jpuA17 GLU 96 HB2 0.04 -0.08 0.06 -0.04 2.09 2.07 2jpuA17 GLU 96 HB3 -0.04 0.01 0.00 -0.04 1.99 1.93 2jpuA17 GLU 96 HG2 -0.16 0.14 0.03 -0.04 2.34 2.30 2jpuA17 GLU 96 HG3 -0.18 -0.04 -0.38 -0.04 2.34 1.70 2jpuA17 LEU 97 H 0.02 0.10 0.12 -0.55 8.37 8.05 2jpuA17 LEU 97 HA -0.01 0.19 0.89 -0.75 4.35 4.67 2jpuA17 LEU 97 HB2 -0.03 0.04 0.25 -0.04 1.64 1.86 2jpuA17 LEU 97 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 2jpuA17 LEU 97 HG -0.02 0.03 0.04 -0.04 1.64 1.65 2jpuA17 LEU 97 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 2jpuA17 LEU 97 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2jpuA17 SER 98 H -0.00 0.32 0.10 -0.55 8.46 8.33 2jpuA17 SER 98 HA 0.02 -0.10 0.44 -0.75 4.49 4.09 2jpuA17 SER 98 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 2jpuA17 SER 98 HB3 0.03 -0.09 0.18 -0.04 3.93 4.00 2jpuA17 LEU 99 H -0.01 0.07 -1.13 -0.55 8.37 6.76 2jpuA17 LEU 99 HA -0.02 0.03 0.25 -0.75 4.35 3.86 2jpuA17 LEU 99 HB2 -0.01 0.20 0.04 -0.04 1.64 1.83 2jpuA17 LEU 99 HB3 -0.01 -0.21 0.23 -0.04 1.64 1.60 2jpuA17 LEU 99 HG -0.03 0.19 -0.05 -0.04 1.64 1.71 2jpuA17 LEU 99 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2jpuA17 LEU 99 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 2jpuA17 ASN 100 H -0.01 0.15 0.21 -0.55 8.53 8.33 2jpuA17 ASN 100 HA 0.00 0.30 0.89 -0.75 4.76 5.20 2jpuA17 ASN 100 HB2 -0.00 -0.08 0.06 -0.04 2.88 2.81 2jpuA17 ASN 100 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 2jpuA17 ASN 100 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.87 2jpuA17 ASN 100 HD22 -0.01 0.08 -0.11 -0.04 7.74 7.66 2jpuA17 GLU 101 H 0.01 0.26 0.16 -0.55 8.60 8.49 2jpuA17 GLU 101 HA 0.01 0.11 0.37 -0.75 4.29 4.03 2jpuA17 GLU 101 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2jpuA17 GLU 101 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2jpuA17 GLU 101 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2jpuA17 GLU 101 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 2jpuA17 LYS 102 H 0.00 0.08 -0.25 -0.55 8.42 7.70 2jpuA17 LYS 102 HA 0.00 0.12 0.33 -0.75 4.32 4.01 2jpuA17 LYS 102 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2jpuA17 LYS 102 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2jpuA17 LYS 102 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 2jpuA17 LYS 102 HG3 0.00 0.04 0.00 -0.04 1.46 1.46 2jpuA17 LYS 102 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.49 2jpuA17 LYS 102 HD3 -0.00 -0.03 -0.22 -0.04 1.68 1.38 2jpuA17 LYS 102 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2jpuA17 LYS 102 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2jpuA17 GLU 103 H -0.01 0.20 -0.21 -0.55 8.60 8.04 2jpuA17 GLU 103 HA -0.01 0.10 0.48 -0.75 4.29 4.10 2jpuA17 GLU 103 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 2jpuA17 GLU 103 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 2jpuA17 GLU 103 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2jpuA17 GLU 103 HG3 -0.02 0.02 0.06 -0.04 2.34 2.37 2jpuA17 VAL 104 H -0.01 0.30 -0.22 -0.55 8.24 7.77 2jpuA17 VAL 104 HA -0.07 0.02 0.39 -0.75 4.13 3.71 2jpuA17 VAL 104 HB 0.01 0.15 0.15 -0.04 2.12 2.38 2jpuA17 VAL 104 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 2jpuA17 VAL 104 HG23 0.02 0.05 -0.02 -0.04 0.95 0.95 2jpuA17 LYS 105 H -0.01 0.50 -0.14 -0.55 8.42 8.21 2jpuA17 LYS 105 HA -0.01 0.05 0.42 -0.75 4.32 4.04 2jpuA17 LYS 105 HB2 -0.00 0.16 0.12 -0.04 1.87 2.11 2jpuA17 LYS 105 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 2jpuA17 LYS 105 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2jpuA17 LYS 105 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 2jpuA17 LYS 105 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2jpuA17 LYS 105 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2jpuA17 LYS 105 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jpuA17 LYS 105 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jpuA17 LYS 106 H -0.02 0.24 -0.39 -0.55 8.42 7.70 2jpuA17 LYS 106 HA -0.01 0.11 0.63 -0.75 4.32 4.29 2jpuA17 LYS 106 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 2jpuA17 LYS 106 HB3 -0.02 0.10 0.19 -0.04 1.79 2.03 2jpuA17 LYS 106 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 2jpuA17 LYS 106 HG3 0.00 0.00 0.06 -0.04 1.46 1.49 2jpuA17 LYS 106 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2jpuA17 LYS 106 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2jpuA17 LYS 106 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2jpuA17 LYS 106 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2jpuA17 LEU 107 H -0.06 0.67 0.07 -0.55 8.37 8.51 2jpuA17 LEU 107 HA -0.05 -0.02 0.32 -0.75 4.35 3.84 2jpuA17 LEU 107 HB2 -0.13 0.11 0.16 -0.04 1.64 1.74 2jpuA17 LEU 107 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.27 2jpuA17 LEU 107 HG -0.06 0.02 -0.06 -0.04 1.64 1.50 2jpuA17 LEU 107 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.70 2jpuA17 LEU 107 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2jpuA17 LYS 108 H -0.13 0.63 -0.23 -0.55 8.42 8.13 2jpuA17 LYS 108 HA -0.24 0.00 0.37 -0.75 4.32 3.70 2jpuA17 LYS 108 HB2 0.06 -0.03 0.04 -0.04 1.87 1.90 2jpuA17 LYS 108 HB3 -0.09 0.06 0.09 -0.04 1.79 1.81 2jpuA17 LYS 108 HG2 -0.02 0.18 0.04 -0.04 1.46 1.62 2jpuA17 LYS 108 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 2jpuA17 LYS 108 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2jpuA17 LYS 108 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 2jpuA17 LYS 108 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 2jpuA17 LYS 108 HE3 0.00 -0.05 -0.15 -0.04 2.99 2.75 2jpuA17 GLU 109 H -0.02 0.35 -0.43 -0.55 8.60 7.96 2jpuA17 GLU 109 HA 0.04 0.09 0.61 -0.75 4.29 4.28 2jpuA17 GLU 109 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 2jpuA17 GLU 109 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2jpuA17 GLU 109 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 2jpuA17 GLU 109 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 2jpuA17 ASP 110 H -0.00 0.42 -0.00 -0.55 8.40 8.26 2jpuA17 ASP 110 HA 0.04 0.03 0.40 -0.75 4.63 4.35 2jpuA17 ASP 110 HB2 0.00 0.05 0.19 -0.04 2.71 2.91 2jpuA17 ASP 110 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2jpuA17 VAL 111 H 0.01 0.81 -0.04 -0.55 8.24 8.47 2jpuA17 VAL 111 HA 0.10 0.02 0.43 -0.75 4.13 3.92 2jpuA17 VAL 111 HB 0.12 0.09 0.06 -0.04 2.12 2.35 2jpuA17 VAL 111 HG13 0.29 -0.02 -0.07 -0.04 0.97 1.13 2jpuA17 VAL 111 HG23 0.06 0.02 -0.01 -0.04 0.95 0.99 2jpuA17 ARG 112 H 0.07 0.33 -0.43 -0.55 8.46 7.88 2jpuA17 ARG 112 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 2jpuA17 ARG 112 HB2 0.06 0.13 0.32 -0.04 1.90 2.37 2jpuA17 ARG 112 HB3 0.03 -0.04 0.00 -0.04 1.80 1.74 2jpuA17 ARG 112 HG2 -0.03 -0.09 0.07 -0.04 1.67 1.57 2jpuA17 ARG 112 HG3 0.20 0.09 0.11 -0.04 1.67 2.03 2jpuA17 ARG 112 HD2 0.10 0.03 -0.03 -0.04 3.22 3.28 2jpuA17 ARG 112 HD3 0.07 -0.04 0.01 -0.04 3.22 3.21 2jpuA17 LYS 113 H 0.07 0.64 -0.24 -0.55 8.42 8.33 2jpuA17 LYS 113 HA 0.13 0.02 0.45 -0.75 4.32 4.16 2jpuA17 LYS 113 HB2 0.09 0.28 0.22 -0.04 1.87 2.41 2jpuA17 LYS 113 HB3 0.18 -0.06 -0.02 -0.04 1.79 1.84 2jpuA17 LYS 113 HG2 0.07 0.13 0.05 -0.04 1.46 1.67 2jpuA17 LYS 113 HG3 0.08 -0.06 -0.00 -0.04 1.46 1.44 2jpuA17 LYS 113 HD2 0.21 -0.02 0.00 -0.04 1.69 1.83 2jpuA17 LYS 113 HD3 0.10 -0.02 0.02 -0.04 1.68 1.74 2jpuA17 LYS 113 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.98 2jpuA17 LYS 113 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 2jpuA17 LEU 114 H 0.09 0.43 -0.18 -0.55 8.37 8.17 2jpuA17 LEU 114 HA 0.07 0.02 0.36 -0.75 4.35 4.05 2jpuA17 LEU 114 HB2 0.09 0.12 0.19 -0.04 1.64 1.99 2jpuA17 LEU 114 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 2jpuA17 LEU 114 HG -0.03 -0.03 0.00 -0.04 1.64 1.54 2jpuA17 LEU 114 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 2jpuA17 LEU 114 HD23 0.19 0.00 -0.04 -0.04 0.89 0.99 2jpuA17 VAL 115 H 0.05 0.63 -0.19 -0.55 8.24 8.18 2jpuA17 VAL 115 HA 0.01 -0.01 0.48 -0.75 4.13 3.85 2jpuA17 VAL 115 HB -0.16 0.11 0.16 -0.04 2.12 2.19 2jpuA17 VAL 115 HG13 -0.24 -0.03 -0.14 -0.04 0.97 0.52 2jpuA17 VAL 115 HG23 -0.02 0.08 -0.05 -0.04 0.95 0.92 2jpuA17 ILE 116 H 0.01 0.78 -0.02 -0.55 8.25 8.47 2jpuA17 ILE 116 HA -0.04 -0.04 0.40 -0.75 4.18 3.75 2jpuA17 ILE 116 HB -0.00 0.13 0.14 -0.04 1.89 2.12 2jpuA17 ILE 116 HG12 -0.05 -0.08 0.04 -0.04 1.49 1.37 2jpuA17 ILE 116 HG13 -0.04 0.25 0.14 -0.04 1.21 1.51 2jpuA17 ILE 116 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.74 2jpuA17 ILE 116 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2jpuA17 PHE 117 H 0.21 0.38 -0.50 -0.55 8.34 7.87 2jpuA17 PHE 117 HA -0.01 0.04 0.32 -0.75 4.62 4.22 2jpuA17 PHE 117 HB2 -0.02 0.11 0.19 -0.04 3.15 3.40 2jpuA17 PHE 117 HB3 -0.03 -0.02 -0.03 -0.04 3.06 2.94 2jpuA17 PHE 117 HD2 -0.01 0.19 -0.04 -0.04 7.28 7.37 2jpuA17 PHE 117 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 2jpuA17 PHE 117 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.21 2jpuA17 ALA 118 H 0.11 0.50 -0.06 -0.55 8.40 8.40 2jpuA17 ALA 118 HA 0.04 0.08 0.45 -0.75 4.34 4.16 2jpuA17 ALA 118 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.53 2jpuA17 VAL 119 H 0.01 0.72 -0.02 -0.55 8.24 8.40 2jpuA17 VAL 119 HA 0.01 -0.06 0.40 -0.75 4.13 3.73 2jpuA17 VAL 119 HB -0.01 0.12 0.10 -0.04 2.12 2.29 2jpuA17 VAL 119 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 2jpuA17 VAL 119 HG23 -0.01 0.02 0.03 -0.04 0.95 0.94 2jpuA17 ASN 120 H -0.02 0.59 -0.23 -0.55 8.53 8.32 2jpuA17 ASN 120 HA -0.01 -0.05 0.34 -0.75 4.76 4.28 2jpuA17 ASN 120 HB2 -0.09 0.28 0.19 -0.04 2.88 3.22 2jpuA17 ASN 120 HB3 -0.09 0.06 0.03 -0.04 2.79 2.75 2jpuA17 ASN 120 HD21 -0.07 -0.04 -0.01 -0.04 7.03 6.86 2jpuA17 ASN 120 HD22 -0.14 0.03 -0.04 -0.04 7.74 7.55 2jpuA17 SER 121 H 0.00 0.29 -0.38 -0.55 8.46 7.83 2jpuA17 SER 121 HA 0.01 0.05 0.41 -0.75 4.49 4.21 2jpuA17 SER 121 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 2jpuA17 SER 121 HB3 0.02 0.08 0.12 -0.04 3.93 4.10 2jpuA17 LEU 122 H 0.00 0.22 -0.29 -0.55 8.37 7.75 2jpuA17 LEU 122 HA 0.01 0.11 0.49 -0.75 4.35 4.21 2jpuA17 LEU 122 HB2 0.01 0.04 0.24 -0.04 1.64 1.88 2jpuA17 LEU 122 HB3 0.02 -0.15 0.02 -0.04 1.64 1.50 2jpuA17 LEU 122 HG 0.03 0.03 0.01 -0.04 1.64 1.67 2jpuA17 LEU 122 HD13 0.00 0.06 -0.04 -0.04 0.93 0.91 2jpuA17 LEU 122 HD23 0.00 -0.04 0.00 -0.04 0.89 0.81 2jpuA17 GLU 123 H -0.03 0.58 0.14 -0.55 8.60 8.75 2jpuA17 GLU 123 HA -0.10 -0.10 0.35 -0.75 4.29 3.68 2jpuA17 GLU 123 HB2 -0.07 0.27 -0.34 -0.04 2.09 1.90 2jpuA17 GLU 123 HB3 -0.52 -0.04 0.28 -0.04 1.99 1.67 2jpuA17 GLU 123 HG2 -0.05 -0.03 0.09 -0.04 2.34 2.31 2jpuA17 GLU 123 HG3 0.02 0.14 0.06 -0.04 2.34 2.52 2jpuA17 HIS 124 H 0.04 0.03 -0.07 -0.55 8.41 7.86 2jpuA17 HIS 124 HA -0.17 0.22 0.17 -0.75 4.63 4.09 2jpuA17 HIS 124 HB2 -0.03 -0.05 0.03 -0.04 3.26 3.17 2jpuA17 HIS 124 HB3 0.00 -0.06 -0.01 -0.04 3.20 3.08 2jpuA17 HIS 124 HD2 0.01 0.00 -0.14 -0.04 6.97 6.81 2jpuA17 HIS 124 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2jpuA17 HIS 125 H 0.11 -0.09 -0.23 -0.55 8.41 7.65 2jpuA17 HIS 125 HA 0.00 0.17 0.62 -0.75 4.63 4.67 2jpuA17 HIS 125 HB2 0.03 0.09 0.01 -0.04 3.26 3.36 2jpuA17 HIS 125 HB3 0.04 -0.09 0.01 -0.04 3.20 3.11 2jpuA17 HIS 125 HD2 0.00 -0.11 0.00 -0.04 6.97 6.82 2jpuA17 HIS 125 HE1 0.01 0.02 -0.15 -0.04 7.75 7.59 2jpuA17 HIS 126 H -0.68 -0.15 -0.33 -0.55 8.41 6.70 2jpuA17 HIS 126 HA -0.26 -0.09 0.37 -0.75 4.63 3.89 2jpuA17 HIS 126 HB2 -0.07 0.23 -0.16 -0.04 3.26 3.22 2jpuA17 HIS 126 HB3 -0.01 -0.11 -0.03 -0.04 3.20 3.00 2jpuA17 HIS 126 HD2 -0.08 -0.03 -0.06 -0.04 6.97 6.75 2jpuA17 HIS 126 HE1 -0.04 0.01 0.03 -0.04 7.75 7.70 2jpuA17 HIS 127 H 0.06 0.07 0.10 -0.55 8.41 8.09 2jpuA17 HIS 127 HA 0.11 0.11 0.61 -0.75 4.63 4.71 2jpuA17 HIS 127 HB2 0.08 -0.05 0.10 -0.04 3.26 3.36 2jpuA17 HIS 127 HB3 0.06 -0.06 0.07 -0.04 3.20 3.24 2jpuA17 HIS 127 HD2 0.10 0.04 0.13 -0.04 6.97 7.20 2jpuA17 HIS 127 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 2jpuA17 HIS 128 H 0.09 -0.06 -0.07 -0.55 8.41 7.82 2jpuA17 HIS 128 HA -0.18 -0.04 0.31 -0.75 4.63 3.97 2jpuA17 HIS 128 HB2 -0.05 0.05 -0.29 -0.04 3.26 2.94 2jpuA17 HIS 128 HB3 -0.02 0.26 -0.03 -0.04 3.20 3.37 2jpuA17 HIS 128 HD2 -0.17 0.02 -0.00 -0.04 6.97 6.77 2jpuA17 HIS 128 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.57 2jpuA17 HIS 129 H -0.85 0.22 0.03 -0.55 8.41 7.27 2jpuA17 HIS 129 HA -0.17 0.25 0.37 -0.75 4.63 4.32 2jpuA17 HIS 129 HB2 -0.15 0.02 0.06 -0.04 3.26 3.15 2jpuA17 HIS 129 HB3 -0.22 0.07 -0.11 -0.04 3.20 2.90 2jpuA17 HIS 129 HD2 -0.15 -0.02 -0.09 -0.04 6.97 6.65 2jpuA17 HIS 129 HE1 -0.10 0.01 0.01 -0.04 7.75 7.62