============================================================================= 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 1.849 -8.419 4.457 -99.200 -91.000 TYR 11 0.840 7.223 -4.803 -4.554 -99.200 -91.000 PHE 17 1.000 0.568 -15.653 -3.796 -99.200 -91.000 TYR 30 0.840 2.068 -5.872 -6.787 -99.200 -91.000 TYR 31 0.840 -6.372 -3.083 -0.342 -99.200 -91.000 TRP 60 1.040 -3.543 1.793 10.946 -99.200 -91.000 TRP6 60 1.020 -3.029 3.994 10.285 -99.200 -91.000 PHE 66 1.000 -11.074 2.637 1.387 -99.200 -91.000 TRP 83 1.040 -6.028 3.628 -0.534 -99.200 -91.000 TRP6 83 1.020 -5.074 1.746 0.511 -99.200 -91.000 TRP 87 1.040 -10.771 1.718 -4.451 -99.200 -91.000 TRP6 87 1.020 -12.180 0.501 -3.001 -99.200 -91.000 HIS 90 0.900 -9.452 -6.183 -0.904 -99.200 -91.000 PHE 94 1.000 -9.143 -2.750 -16.610 -99.200 -91.000 HIS 95 0.900 -15.585 -6.040 -19.261 -99.200 -91.000 PHE 117 1.000 7.623 8.952 0.621 -99.200 -91.000 HIS 124 0.900 12.760 9.263 11.179 -99.200 -91.000 HIS 125 0.900 22.264 8.839 6.523 -99.200 -91.000 HIS 126 0.900 21.590 15.614 6.968 -99.200 -91.000 HIS 127 0.900 14.243 10.966 5.278 -99.200 -91.000 HIS 128 0.900 13.516 18.341 7.760 -99.200 -91.000 HIS 129 0.900 9.364 12.812 6.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpuA19 MET 1 HA -0.01 -0.14 0.23 -0.75 4.52 3.84 2jpuA19 MET 1 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2jpuA19 MET 1 HB3 -0.01 0.00 0.09 -0.04 2.03 2.07 2jpuA19 MET 1 HG2 -0.01 0.06 -0.27 -0.04 2.63 2.36 2jpuA19 MET 1 HG3 -0.01 -0.02 -0.04 -0.04 2.56 2.44 2jpuA19 MET 1 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2jpuA19 SER 2 H -0.01 -0.07 0.14 -0.55 8.46 7.96 2jpuA19 SER 2 HA -0.01 0.22 0.86 -0.75 4.49 4.81 2jpuA19 SER 2 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 2jpuA19 SER 2 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90 2jpuA19 ILE 3 H -0.01 -0.06 0.17 -0.55 8.25 7.80 2jpuA19 ILE 3 HA -0.01 0.13 0.46 -0.75 4.18 4.00 2jpuA19 ILE 3 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 2jpuA19 ILE 3 HG12 -0.02 -0.06 0.09 -0.04 1.49 1.46 2jpuA19 ILE 3 HG13 -0.02 -0.04 -0.27 -0.04 1.21 0.84 2jpuA19 ILE 3 HG23 -0.01 0.02 0.05 -0.04 0.93 0.95 2jpuA19 ILE 3 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2jpuA19 SER 4 H -0.02 0.16 0.01 -0.55 8.46 8.06 2jpuA19 SER 4 HA -0.02 0.04 0.55 -0.75 4.49 4.30 2jpuA19 SER 4 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.94 2jpuA19 SER 4 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.85 2jpuA19 THR 5 H -0.02 0.13 0.07 -0.55 8.28 7.92 2jpuA19 THR 5 HA -0.02 0.20 0.62 -0.75 4.39 4.44 2jpuA19 THR 5 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 2jpuA19 THR 5 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.23 2jpuA19 SER 6 H -0.01 0.23 0.17 -0.55 8.46 8.31 2jpuA19 SER 6 HA -0.20 0.15 0.44 -0.75 4.49 4.12 2jpuA19 SER 6 HB2 0.14 0.05 0.04 -0.04 3.95 4.13 2jpuA19 SER 6 HB3 -0.00 0.10 0.13 -0.04 3.93 4.11 2jpuA19 ALA 7 H 0.03 0.10 -0.16 -0.55 8.40 7.82 2jpuA19 ALA 7 HA 0.17 0.13 0.40 -0.75 4.34 4.29 2jpuA19 ALA 7 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 2jpuA19 GLU 8 H 0.02 0.09 -0.25 -0.55 8.60 7.90 2jpuA19 GLU 8 HA 0.10 0.08 0.36 -0.75 4.29 4.07 2jpuA19 GLU 8 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 2jpuA19 GLU 8 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2jpuA19 GLU 8 HG2 -0.01 0.12 0.07 -0.04 2.34 2.48 2jpuA19 GLU 8 HG3 -0.00 0.09 -0.18 -0.04 2.34 2.21 2jpuA19 VAL 9 H -0.05 0.33 -0.36 -0.55 8.24 7.61 2jpuA19 VAL 9 HA -0.04 0.07 0.41 -0.75 4.13 3.81 2jpuA19 VAL 9 HB -0.38 0.08 0.15 -0.04 2.12 1.93 2jpuA19 VAL 9 HG13 -0.22 -0.00 -0.12 -0.04 0.97 0.59 2jpuA19 VAL 9 HG23 -0.10 0.08 -0.05 -0.04 0.95 0.83 2jpuA19 TYR 10 H -0.11 0.65 -0.04 -0.55 8.29 8.23 2jpuA19 TYR 10 HA 0.04 0.03 0.43 -0.75 4.56 4.32 2jpuA19 TYR 10 HB2 0.07 0.04 0.03 -0.04 3.06 3.16 2jpuA19 TYR 10 HB3 0.06 0.03 -0.02 -0.04 2.98 3.01 2jpuA19 TYR 10 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.01 2jpuA19 TYR 10 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.78 2jpuA19 TYR 11 H 0.25 0.49 -0.28 -0.55 8.29 8.20 2jpuA19 TYR 11 HA 0.10 0.02 0.47 -0.75 4.56 4.40 2jpuA19 TYR 11 HB2 0.13 0.02 0.07 -0.04 3.06 3.25 2jpuA19 TYR 11 HB3 0.07 0.10 0.17 -0.04 2.98 3.28 2jpuA19 TYR 11 HD2 0.20 0.02 -0.09 -0.04 7.15 7.24 2jpuA19 TYR 11 HE2 0.14 0.04 -0.03 -0.04 6.85 6.96 2jpuA19 GLU 12 H 0.12 0.59 -0.17 -0.55 8.60 8.60 2jpuA19 GLU 12 HA -0.12 0.02 0.44 -0.75 4.29 3.89 2jpuA19 GLU 12 HB2 0.07 0.07 0.13 -0.04 2.09 2.32 2jpuA19 GLU 12 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 2jpuA19 GLU 12 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.13 2jpuA19 GLU 12 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 2jpuA19 GLU 13 H -0.00 0.46 -0.26 -0.55 8.60 8.25 2jpuA19 GLU 13 HA -0.14 0.03 0.50 -0.75 4.29 3.93 2jpuA19 GLU 13 HB2 0.14 0.16 0.16 -0.04 2.09 2.51 2jpuA19 GLU 13 HB3 0.15 -0.06 0.02 -0.04 1.99 2.07 2jpuA19 GLU 13 HG2 0.01 0.21 0.06 -0.04 2.34 2.57 2jpuA19 GLU 13 HG3 0.15 -0.04 -0.01 -0.04 2.34 2.40 2jpuA19 ALA 14 H -0.14 0.46 -0.37 -0.55 8.40 7.80 2jpuA19 ALA 14 HA -0.10 -0.02 0.59 -0.75 4.34 4.06 2jpuA19 ALA 14 HB3 -0.98 0.06 0.08 -0.04 1.41 0.53 2jpuA19 GLU 15 H -0.32 0.44 -0.17 -0.55 8.60 8.01 2jpuA19 GLU 15 HA -0.13 0.01 0.43 -0.75 4.29 3.84 2jpuA19 GLU 15 HB2 -0.14 0.19 0.15 -0.04 2.09 2.25 2jpuA19 GLU 15 HB3 -0.10 -0.03 0.05 -0.04 1.99 1.87 2jpuA19 GLU 15 HG2 -0.54 0.27 0.11 -0.04 2.34 2.13 2jpuA19 GLU 15 HG3 -0.20 -0.03 -0.00 -0.04 2.34 2.07 2jpuA19 GLU 16 H -0.17 0.48 -0.29 -0.55 8.60 8.07 2jpuA19 GLU 16 HA -0.16 0.05 0.45 -0.75 4.29 3.88 2jpuA19 GLU 16 HB2 -0.42 0.24 0.28 -0.04 2.09 2.15 2jpuA19 GLU 16 HB3 -0.43 -0.04 0.02 -0.04 1.99 1.50 2jpuA19 GLU 16 HG2 -0.15 0.36 0.01 -0.04 2.34 2.52 2jpuA19 GLU 16 HG3 -0.19 -0.06 -0.02 -0.04 2.34 2.03 2jpuA19 PHE 17 H -0.17 0.61 -0.06 -0.55 8.34 8.17 2jpuA19 PHE 17 HA -0.04 0.04 0.51 -0.75 4.62 4.37 2jpuA19 PHE 17 HB2 -0.09 0.08 0.11 -0.04 3.15 3.21 2jpuA19 PHE 17 HB3 -0.05 -0.09 0.05 -0.04 3.06 2.93 2jpuA19 PHE 17 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.18 2jpuA19 PHE 17 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.28 2jpuA19 PHE 17 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 2jpuA19 LEU 18 H 0.00 0.59 -0.21 -0.55 8.37 8.21 2jpuA19 LEU 18 HA 0.03 -0.01 0.41 -0.75 4.35 4.02 2jpuA19 LEU 18 HB2 -0.01 0.05 0.09 -0.04 1.64 1.72 2jpuA19 LEU 18 HB3 -0.03 0.13 0.15 -0.04 1.64 1.85 2jpuA19 LEU 18 HG 0.01 0.03 -0.15 -0.04 1.64 1.48 2jpuA19 LEU 18 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 2jpuA19 LEU 18 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 2jpuA19 SER 19 H -0.04 0.45 -0.36 -0.55 8.46 7.97 2jpuA19 SER 19 HA -0.01 0.06 0.58 -0.75 4.49 4.36 2jpuA19 SER 19 HB2 -0.06 0.11 0.13 -0.04 3.95 4.09 2jpuA19 SER 19 HB3 -0.03 -0.06 0.06 -0.04 3.93 3.86 2jpuA19 LYS 20 H -0.02 0.30 -0.14 -0.55 8.42 8.01 2jpuA19 LYS 20 HA -0.01 0.04 0.50 -0.75 4.32 4.10 2jpuA19 LYS 20 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 2jpuA19 LYS 20 HB3 0.13 -0.04 0.22 -0.04 1.79 2.05 2jpuA19 LYS 20 HG2 0.14 -0.07 -0.01 -0.04 1.46 1.49 2jpuA19 LYS 20 HG3 0.07 -0.01 -0.11 -0.04 1.46 1.37 2jpuA19 LYS 20 HD2 0.00 0.05 0.11 -0.04 1.69 1.82 2jpuA19 LYS 20 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 2jpuA19 LYS 20 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 2jpuA19 LYS 20 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2jpuA19 GLY 21 H 0.04 0.43 -0.21 -0.55 8.43 8.15 2jpuA19 GLY 21 HA2 0.02 0.06 0.16 -0.51 4.01 3.73 2jpuA19 GLY 21 HA3 0.02 0.20 0.90 -0.51 4.01 4.61 2jpuA19 ASP 22 H 0.07 0.50 0.16 -0.55 8.40 8.58 2jpuA19 ASP 22 HA 0.00 0.18 1.03 -0.75 4.63 5.09 2jpuA19 ASP 22 HB2 0.03 0.13 -0.06 -0.04 2.71 2.76 2jpuA19 ASP 22 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 2jpuA19 LEU 23 H -0.01 0.25 0.15 -0.55 8.37 8.21 2jpuA19 LEU 23 HA 0.01 0.18 0.51 -0.75 4.35 4.31 2jpuA19 LEU 23 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 2jpuA19 LEU 23 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 2jpuA19 LEU 23 HG -0.00 0.05 -0.03 -0.04 1.64 1.61 2jpuA19 LEU 23 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2jpuA19 LEU 23 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2jpuA19 VAL 24 H -0.04 0.09 0.00 -0.55 8.24 7.74 2jpuA19 VAL 24 HA -0.05 0.11 0.37 -0.75 4.13 3.79 2jpuA19 VAL 24 HB -0.08 -0.02 0.14 -0.04 2.12 2.12 2jpuA19 VAL 24 HG13 -0.09 0.03 -0.06 -0.04 0.97 0.81 2jpuA19 VAL 24 HG23 -0.05 0.00 0.12 -0.04 0.95 0.98 2jpuA19 GLN 25 H -0.13 0.11 -0.09 -0.55 8.47 7.81 2jpuA19 GLN 25 HA -0.19 0.12 0.40 -0.75 4.36 3.93 2jpuA19 GLN 25 HB2 -0.47 0.04 0.01 -0.04 2.15 1.68 2jpuA19 GLN 25 HB3 -0.69 0.05 0.03 -0.04 2.02 1.37 2jpuA19 GLN 25 HG2 -0.21 0.04 0.00 -0.04 2.40 2.19 2jpuA19 GLN 25 HG3 -0.19 -0.05 0.04 -0.04 2.39 2.15 2jpuA19 GLN 25 HE21 -0.14 0.00 -0.00 -0.04 6.97 6.79 2jpuA19 GLN 25 HE22 -0.12 0.04 -0.00 -0.04 7.69 7.56 2jpuA19 ALA 26 H -0.08 0.14 -0.55 -0.55 8.40 7.35 2jpuA19 ALA 26 HA -0.04 0.06 0.55 -0.75 4.34 4.16 2jpuA19 ALA 26 HB3 -0.02 0.09 0.06 -0.04 1.41 1.50 2jpuA19 CYS 27 H 0.00 0.40 -0.27 -0.55 8.50 8.08 2jpuA19 CYS 27 HA 0.36 0.02 0.42 -0.75 4.58 4.62 2jpuA19 CYS 27 HB2 -0.01 0.24 0.19 -0.04 2.97 3.35 2jpuA19 CYS 27 HB3 0.04 -0.07 0.06 -0.04 2.97 2.95 2jpuA19 GLU 28 H -0.03 0.35 -0.25 -0.55 8.60 8.13 2jpuA19 GLU 28 HA 0.08 0.05 0.36 -0.75 4.29 4.03 2jpuA19 GLU 28 HB2 -0.07 0.05 0.11 -0.04 2.09 2.14 2jpuA19 GLU 28 HB3 -0.08 0.13 0.12 -0.04 1.99 2.12 2jpuA19 GLU 28 HG2 0.13 -0.00 0.06 -0.04 2.34 2.48 2jpuA19 GLU 28 HG3 -0.04 0.02 0.01 -0.04 2.34 2.28 2jpuA19 LYS 29 H -0.03 0.47 -0.28 -0.55 8.42 8.03 2jpuA19 LYS 29 HA 0.03 0.01 0.44 -0.75 4.32 4.05 2jpuA19 LYS 29 HB2 -0.05 0.09 0.11 -0.04 1.87 1.98 2jpuA19 LYS 29 HB3 0.08 0.06 0.03 -0.04 1.79 1.92 2jpuA19 LYS 29 HG2 -0.05 0.24 0.05 -0.04 1.46 1.66 2jpuA19 LYS 29 HG3 0.36 -0.01 -0.15 -0.04 1.46 1.63 2jpuA19 LYS 29 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.80 2jpuA19 LYS 29 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.55 2jpuA19 LYS 29 HE2 0.27 0.01 -0.04 -0.04 2.99 3.19 2jpuA19 LYS 29 HE3 0.08 -0.00 -0.04 -0.04 2.99 2.99 2jpuA19 TYR 30 H 0.03 0.50 -0.21 -0.55 8.29 8.06 2jpuA19 TYR 30 HA 0.13 0.03 0.50 -0.75 4.56 4.46 2jpuA19 TYR 30 HB2 0.06 0.19 0.20 -0.04 3.06 3.47 2jpuA19 TYR 30 HB3 0.09 -0.07 -0.01 -0.04 2.98 2.96 2jpuA19 TYR 30 HD2 0.11 -0.07 -0.05 -0.04 7.15 7.11 2jpuA19 TYR 30 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 2jpuA19 TYR 31 H 0.26 0.47 -0.33 -0.55 8.29 8.13 2jpuA19 TYR 31 HA -0.00 -0.01 0.47 -0.75 4.56 4.26 2jpuA19 TYR 31 HB2 -0.00 0.08 0.13 -0.04 3.06 3.23 2jpuA19 TYR 31 HB3 0.01 0.25 0.18 -0.04 2.98 3.38 2jpuA19 TYR 31 HD2 -0.28 0.03 -0.24 -0.04 7.15 6.63 2jpuA19 TYR 31 HE2 -0.44 -0.00 -0.09 -0.04 6.85 6.28 2jpuA19 LYS 32 H 0.10 0.46 -0.12 -0.55 8.42 8.32 2jpuA19 LYS 32 HA -0.17 0.02 0.42 -0.75 4.32 3.84 2jpuA19 LYS 32 HB2 -0.15 0.13 0.16 -0.04 1.87 1.97 2jpuA19 LYS 32 HB3 -0.69 -0.04 0.03 -0.04 1.79 1.05 2jpuA19 LYS 32 HG2 0.04 0.13 0.06 -0.04 1.46 1.65 2jpuA19 LYS 32 HG3 -0.12 -0.01 -0.00 -0.04 1.46 1.29 2jpuA19 LYS 32 HD2 -0.23 -0.01 0.01 -0.04 1.69 1.42 2jpuA19 LYS 32 HD3 -0.13 -0.05 0.02 -0.04 1.68 1.48 2jpuA19 LYS 32 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2jpuA19 LYS 32 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00 2jpuA19 ALA 33 H 0.11 0.50 -0.40 -0.55 8.40 8.07 2jpuA19 ALA 33 HA 0.27 0.01 0.56 -0.75 4.34 4.43 2jpuA19 ALA 33 HB3 0.28 0.04 0.01 -0.04 1.41 1.69 2jpuA19 ALA 34 H 0.10 0.47 -0.23 -0.55 8.40 8.19 2jpuA19 ALA 34 HA 0.14 -0.00 0.37 -0.75 4.34 4.10 2jpuA19 ALA 34 HB3 0.15 0.05 0.13 -0.04 1.41 1.70 2jpuA19 GLU 35 H -0.05 0.70 -0.06 -0.55 8.60 8.65 2jpuA19 GLU 35 HA -0.19 0.03 0.33 -0.75 4.29 3.71 2jpuA19 GLU 35 HB2 -0.22 -0.03 0.01 -0.04 2.09 1.81 2jpuA19 GLU 35 HB3 -0.15 0.05 0.08 -0.04 1.99 1.92 2jpuA19 GLU 35 HG2 -0.19 0.12 0.15 -0.04 2.34 2.38 2jpuA19 GLU 35 HG3 -0.15 -0.01 -0.04 -0.04 2.34 2.10 2jpuA19 GLU 36 H -0.06 0.35 -0.36 -0.55 8.60 7.98 2jpuA19 GLU 36 HA -0.19 0.05 0.41 -0.75 4.29 3.81 2jpuA19 GLU 36 HB2 0.11 0.16 0.07 -0.04 2.09 2.38 2jpuA19 GLU 36 HB3 0.05 -0.16 -0.02 -0.04 1.99 1.81 2jpuA19 GLU 36 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 2jpuA19 GLU 36 HG3 0.32 -0.02 -0.01 -0.04 2.34 2.59 2jpuA19 ALA 37 H -0.01 0.50 -0.27 -0.55 8.40 8.07 2jpuA19 ALA 37 HA -0.02 -0.03 0.52 -0.75 4.34 4.06 2jpuA19 ALA 37 HB3 0.03 0.06 0.04 -0.04 1.41 1.51 2jpuA19 ILE 38 H -0.14 0.75 -0.03 -0.55 8.25 8.27 2jpuA19 ILE 38 HA -0.20 0.01 0.38 -0.75 4.18 3.62 2jpuA19 ILE 38 HB -0.58 0.12 0.15 -0.04 1.89 1.54 2jpuA19 ILE 38 HG12 -0.09 0.29 0.05 -0.04 1.49 1.70 2jpuA19 ILE 38 HG13 -0.78 -0.02 -0.04 -0.04 1.21 0.33 2jpuA19 ILE 38 HG23 -0.53 0.01 -0.15 -0.04 0.93 0.22 2jpuA19 ILE 38 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 2jpuA19 LYS 39 H -0.53 0.56 -0.21 -0.55 8.42 7.68 2jpuA19 LYS 39 HA -1.25 -0.03 0.38 -0.75 4.32 2.67 2jpuA19 LYS 39 HB2 -0.42 0.22 0.19 -0.04 1.87 1.82 2jpuA19 LYS 39 HB3 -0.47 -0.04 0.03 -0.04 1.79 1.27 2jpuA19 LYS 39 HG2 -3.06 -0.09 0.04 -0.04 1.46 -1.68 2jpuA19 LYS 39 HG3 -1.10 0.22 0.10 -0.04 1.46 0.64 2jpuA19 LYS 39 HD2 -0.62 -0.04 -0.05 -0.04 1.69 0.93 2jpuA19 LYS 39 HD3 -0.38 -0.05 -0.09 -0.04 1.68 1.12 2jpuA19 LYS 39 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.82 2jpuA19 LYS 39 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2jpuA19 LEU 40 H -0.17 0.37 -0.35 -0.55 8.37 7.67 2jpuA19 LEU 40 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2jpuA19 LEU 40 HB2 -0.01 0.12 0.31 -0.04 1.64 2.02 2jpuA19 LEU 40 HB3 0.03 0.06 0.15 -0.04 1.64 1.85 2jpuA19 LEU 40 HG -0.04 0.23 0.13 -0.04 1.64 1.92 2jpuA19 LEU 40 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 2jpuA19 LEU 40 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 2jpuA19 LEU 41 H -0.06 0.59 -0.02 -0.55 8.37 8.34 2jpuA19 LEU 41 HA 0.10 0.09 0.51 -0.75 4.35 4.30 2jpuA19 LEU 41 HB2 -0.08 0.08 0.14 -0.04 1.64 1.74 2jpuA19 LEU 41 HB3 -0.06 -0.05 -0.02 -0.04 1.64 1.48 2jpuA19 LEU 41 HG 0.24 0.04 -0.05 -0.04 1.64 1.83 2jpuA19 LEU 41 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.74 2jpuA19 LEU 41 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 2jpuA19 VAL 42 H -0.06 0.62 -0.18 -0.55 8.24 8.07 2jpuA19 VAL 42 HA 0.02 -0.02 0.43 -0.75 4.13 3.81 2jpuA19 VAL 42 HB 0.25 0.23 0.13 -0.04 2.12 2.69 2jpuA19 VAL 42 HG13 0.28 -0.05 -0.02 -0.04 0.97 1.15 2jpuA19 VAL 42 HG23 0.01 0.09 -0.02 -0.04 0.95 0.99 2jpuA19 ILE 43 H 0.07 0.36 -0.36 -0.55 8.25 7.77 2jpuA19 ILE 43 HA 0.08 -0.01 0.42 -0.75 4.18 3.91 2jpuA19 ILE 43 HB 0.07 0.22 0.16 -0.04 1.89 2.31 2jpuA19 ILE 43 HG12 0.13 0.31 0.22 -0.04 1.49 2.10 2jpuA19 ILE 43 HG13 0.09 -0.04 0.07 -0.04 1.21 1.29 2jpuA19 ILE 43 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 2jpuA19 ILE 43 HD13 0.16 -0.04 0.01 -0.04 0.88 0.97 2jpuA19 GLU 44 H 0.04 0.27 -0.25 -0.55 8.60 8.11 2jpuA19 GLU 44 HA -0.02 0.07 0.36 -0.75 4.29 3.95 2jpuA19 GLU 44 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 2jpuA19 GLU 44 HB3 -0.43 -0.02 -0.01 -0.04 1.99 1.48 2jpuA19 GLU 44 HG2 0.15 0.05 0.10 -0.04 2.34 2.60 2jpuA19 GLU 44 HG3 0.27 0.01 0.02 -0.04 2.34 2.59 2jpuA19 ASN 45 H -0.05 0.34 -0.16 -0.55 8.53 8.11 2jpuA19 ASN 45 HA -0.13 0.14 0.64 -0.75 4.76 4.66 2jpuA19 ASN 45 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 2jpuA19 ASN 45 HB3 -0.04 -0.09 0.03 -0.04 2.79 2.65 2jpuA19 ASN 45 HD21 -0.02 0.42 0.09 -0.04 7.03 7.48 2jpuA19 ASN 45 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2jpuA19 ASN 46 H -0.02 0.24 -0.40 -0.55 8.53 7.81 2jpuA19 ASN 46 HA 0.01 0.06 0.35 -0.75 4.76 4.42 2jpuA19 ASN 46 HB2 -0.02 0.13 -0.09 -0.04 2.88 2.86 2jpuA19 ASN 46 HB3 -0.03 0.12 0.16 -0.04 2.79 3.01 2jpuA19 ASN 46 HD21 -0.00 0.12 0.02 -0.04 7.03 7.13 2jpuA19 ASN 46 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 2jpuA19 LEU 47 H 0.03 0.35 0.06 -0.55 8.37 8.25 2jpuA19 LEU 47 HA -0.01 0.17 0.87 -0.75 4.35 4.63 2jpuA19 LEU 47 HB2 0.06 0.02 0.23 -0.04 1.64 1.90 2jpuA19 LEU 47 HB3 0.01 -0.12 0.12 -0.04 1.64 1.61 2jpuA19 LEU 47 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2jpuA19 LEU 47 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2jpuA19 LEU 47 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2jpuA19 LYS 48 H -0.02 0.46 0.08 -0.55 8.42 8.38 2jpuA19 LYS 48 HA -0.05 0.09 0.27 -0.75 4.32 3.88 2jpuA19 LYS 48 HB2 -0.03 0.14 0.07 -0.04 1.87 2.02 2jpuA19 LYS 48 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.83 2jpuA19 LYS 48 HG2 -0.03 -0.01 -0.14 -0.04 1.46 1.23 2jpuA19 LYS 48 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 2jpuA19 LYS 48 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2jpuA19 LYS 48 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 2jpuA19 LYS 48 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2jpuA19 LYS 48 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2jpuA19 GLU 49 H -0.03 0.13 -0.07 -0.55 8.60 8.08 2jpuA19 GLU 49 HA -0.04 0.13 0.36 -0.75 4.29 3.99 2jpuA19 GLU 49 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2jpuA19 GLU 49 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2jpuA19 GLU 49 HG2 -0.03 -0.00 -0.16 -0.04 2.34 2.11 2jpuA19 GLU 49 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2jpuA19 ILE 50 H -0.04 0.08 -0.51 -0.55 8.25 7.23 2jpuA19 ILE 50 HA -0.07 0.13 0.52 -0.75 4.18 4.01 2jpuA19 ILE 50 HB -0.00 0.08 0.10 -0.04 1.89 2.03 2jpuA19 ILE 50 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 2jpuA19 ILE 50 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.06 2jpuA19 ILE 50 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 2jpuA19 ILE 50 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.68 2jpuA19 THR 51 H -0.12 0.62 0.05 -0.55 8.28 8.28 2jpuA19 THR 51 HA -0.52 0.02 0.28 -0.75 4.39 3.42 2jpuA19 THR 51 HB -0.18 0.02 -0.02 -0.04 4.32 4.09 2jpuA19 THR 51 HG23 -0.14 0.02 -0.01 -0.04 1.22 1.05 2jpuA19 ASN 52 H -0.12 0.48 -0.25 -0.55 8.53 8.10 2jpuA19 ASN 52 HA -0.11 0.09 0.48 -0.75 4.76 4.46 2jpuA19 ASN 52 HB2 -0.07 0.10 0.05 -0.04 2.88 2.92 2jpuA19 ASN 52 HB3 -0.06 -0.01 0.02 -0.04 2.79 2.70 2jpuA19 ASN 52 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 2jpuA19 ASN 52 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.59 2jpuA19 ASN 53 H -0.13 0.27 -0.50 -0.55 8.53 7.62 2jpuA19 ASN 53 HA -0.08 0.13 0.63 -0.75 4.76 4.69 2jpuA19 ASN 53 HB2 -0.09 0.14 0.18 -0.04 2.88 3.08 2jpuA19 ASN 53 HB3 -0.06 -0.11 0.07 -0.04 2.79 2.64 2jpuA19 ASN 53 HD21 -0.04 -0.05 0.04 -0.04 7.03 6.93 2jpuA19 ASN 53 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 2jpuA19 VAL 54 H -0.27 0.32 -0.33 -0.55 8.24 7.41 2jpuA19 VAL 54 HA -0.26 -0.03 0.49 -0.75 4.13 3.57 2jpuA19 VAL 54 HB -0.62 0.29 0.10 -0.04 2.12 1.85 2jpuA19 VAL 54 HG13 -0.90 -0.01 -0.35 -0.04 0.97 -0.32 2jpuA19 VAL 54 HG23 -1.08 0.05 -0.08 -0.04 0.95 -0.21 2jpuA19 LYS 55 H -0.19 0.29 -0.40 -0.55 8.42 7.56 2jpuA19 LYS 55 HA -0.12 0.07 0.27 -0.75 4.32 3.78 2jpuA19 LYS 55 HB2 -0.10 0.22 0.05 -0.04 1.87 2.00 2jpuA19 LYS 55 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 2jpuA19 LYS 55 HG2 -0.11 -0.01 0.01 -0.04 1.46 1.31 2jpuA19 LYS 55 HG3 -0.16 0.17 0.06 -0.04 1.46 1.48 2jpuA19 LYS 55 HD2 -0.08 -0.00 0.03 -0.04 1.69 1.60 2jpuA19 LYS 55 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 2jpuA19 LYS 55 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 2jpuA19 LYS 55 HE3 -0.10 -0.01 -0.12 -0.04 2.99 2.72 2jpuA19 ASN 56 H -0.10 0.13 -1.06 -0.55 8.53 6.95 2jpuA19 ASN 56 HA -0.04 0.07 0.43 -0.75 4.76 4.47 2jpuA19 ASN 56 HB2 -0.05 0.01 0.10 -0.04 2.88 2.90 2jpuA19 ASN 56 HB3 -0.05 0.04 0.13 -0.04 2.79 2.87 2jpuA19 ASN 56 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2jpuA19 ASN 56 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 2jpuA19 LYS 57 H -0.05 0.23 -0.06 -0.55 8.42 7.99 2jpuA19 LYS 57 HA -0.01 0.22 0.80 -0.75 4.32 4.58 2jpuA19 LYS 57 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 2jpuA19 LYS 57 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2jpuA19 LYS 57 HG2 0.00 0.08 0.05 -0.04 1.46 1.55 2jpuA19 LYS 57 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 2jpuA19 LYS 57 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2jpuA19 LYS 57 HD3 0.03 -0.05 0.02 -0.04 1.68 1.63 2jpuA19 LYS 57 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 2jpuA19 LYS 57 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 2jpuA19 GLY 58 H -0.06 0.17 -0.40 -0.55 8.43 7.60 2jpuA19 GLY 58 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 2jpuA19 GLY 58 HA3 -0.02 0.14 0.64 -0.51 4.01 4.26 2jpuA19 ARG 59 H -0.00 0.23 -0.63 -0.55 8.46 7.51 2jpuA19 ARG 59 HA 0.03 0.18 0.84 -0.75 4.34 4.63 2jpuA19 ARG 59 HB2 0.08 0.03 -0.07 -0.04 1.90 1.90 2jpuA19 ARG 59 HB3 0.09 0.03 -0.08 -0.04 1.80 1.79 2jpuA19 ARG 59 HG2 0.35 -0.12 0.10 -0.04 1.67 1.96 2jpuA19 ARG 59 HG3 0.24 0.02 0.07 -0.04 1.67 1.96 2jpuA19 ARG 59 HD2 0.10 0.01 -0.02 -0.04 3.22 3.26 2jpuA19 ARG 59 HD3 0.11 0.04 -0.04 -0.04 3.22 3.28 2jpuA19 TRP 60 H 0.44 0.12 0.07 -0.55 7.97 8.06 2jpuA19 TRP 60 HA -0.05 -0.02 0.41 -0.75 4.62 4.20 2jpuA19 TRP 60 HB2 -0.07 -0.00 0.06 -0.04 3.23 3.18 2jpuA19 TRP 60 HB3 -0.11 0.01 -0.05 -0.04 3.23 3.04 2jpuA19 TRP 60 HD1 -0.03 -0.03 0.11 -0.04 7.22 7.23 2jpuA19 TRP 60 HE1 -0.03 0.05 0.02 -0.04 10.20 10.19 2jpuA19 TRP 60 HE3 -0.14 -0.02 -0.18 -0.04 7.59 7.21 2jpuA19 TRP 60 HZ2 -0.05 0.08 0.03 -0.04 7.44 7.46 2jpuA19 TRP 60 HZ3 -0.12 -0.02 -0.08 -0.04 7.13 6.87 2jpuA19 TRP 60 HH2 -0.07 -0.02 -0.00 -0.04 7.19 7.05 2jpuA19 LYS 61 H 0.05 0.11 0.22 -0.55 8.42 8.25 2jpuA19 LYS 61 HA 0.07 0.20 0.65 -0.75 4.32 4.49 2jpuA19 LYS 61 HB2 0.04 -0.12 0.09 -0.04 1.87 1.84 2jpuA19 LYS 61 HB3 0.06 -0.07 0.15 -0.04 1.79 1.88 2jpuA19 LYS 61 HG2 0.03 0.08 0.09 -0.04 1.46 1.61 2jpuA19 LYS 61 HG3 -0.00 0.09 0.15 -0.04 1.46 1.66 2jpuA19 LYS 61 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 2jpuA19 LYS 61 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2jpuA19 LYS 61 HE2 0.05 -0.14 0.07 -0.04 2.99 2.92 2jpuA19 LYS 61 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 2jpuA19 SER 62 H 0.08 0.23 0.15 -0.55 8.46 8.38 2jpuA19 SER 62 HA -0.01 0.14 0.36 -0.75 4.49 4.22 2jpuA19 SER 62 HB2 0.19 -0.02 0.11 -0.04 3.95 4.19 2jpuA19 SER 62 HB3 0.21 0.07 0.06 -0.04 3.93 4.22 2jpuA19 GLU 63 H 0.12 0.13 -0.12 -0.55 8.60 8.18 2jpuA19 GLU 63 HA 0.45 0.11 0.33 -0.75 4.29 4.43 2jpuA19 GLU 63 HB2 0.11 0.06 0.01 -0.04 2.09 2.23 2jpuA19 GLU 63 HB3 0.14 0.06 0.08 -0.04 1.99 2.22 2jpuA19 GLU 63 HG2 0.07 -0.09 0.02 -0.04 2.34 2.30 2jpuA19 GLU 63 HG3 0.06 0.03 -0.12 -0.04 2.34 2.26 2jpuA19 ASN 64 H 0.05 0.15 -0.50 -0.55 8.53 7.69 2jpuA19 ASN 64 HA 0.04 0.06 0.34 -0.75 4.76 4.44 2jpuA19 ASN 64 HB2 0.11 0.08 0.07 -0.04 2.88 3.10 2jpuA19 ASN 64 HB3 0.13 0.01 -0.02 -0.04 2.79 2.88 2jpuA19 ASN 64 HD21 -0.06 -0.18 -0.01 -0.04 7.03 6.74 2jpuA19 ASN 64 HD22 -0.06 0.21 -0.22 -0.04 7.74 7.62 2jpuA19 LEU 65 H -0.11 0.40 -0.37 -0.55 8.37 7.74 2jpuA19 LEU 65 HA -0.41 0.05 0.45 -0.75 4.35 3.69 2jpuA19 LEU 65 HB2 -0.48 0.19 0.13 -0.04 1.64 1.44 2jpuA19 LEU 65 HB3 -0.76 -0.03 -0.01 -0.04 1.64 0.80 2jpuA19 LEU 65 HG -0.07 0.19 -0.10 -0.04 1.64 1.62 2jpuA19 LEU 65 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 2jpuA19 LEU 65 HD23 -0.38 -0.02 -0.05 -0.04 0.89 0.40 2jpuA19 PHE 66 H -0.42 0.35 -0.14 -0.55 8.34 7.57 2jpuA19 PHE 66 HA -0.20 0.08 0.46 -0.75 4.62 4.21 2jpuA19 PHE 66 HB2 -0.04 0.10 0.10 -0.04 3.15 3.26 2jpuA19 PHE 66 HB3 -0.04 0.01 0.01 -0.04 3.06 3.00 2jpuA19 PHE 66 HD2 0.29 -0.04 -0.02 -0.04 7.28 7.47 2jpuA19 PHE 66 HE2 -0.00 -0.05 -0.12 -0.04 7.38 7.16 2jpuA19 PHE 66 HZ 0.19 0.00 -0.05 -0.04 7.32 7.42 2jpuA19 LYS 67 H 0.05 0.51 -0.15 -0.55 8.42 8.27 2jpuA19 LYS 67 HA 0.02 0.05 0.29 -0.75 4.32 3.92 2jpuA19 LYS 67 HB2 0.04 0.23 0.11 -0.04 1.87 2.21 2jpuA19 LYS 67 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 2jpuA19 LYS 67 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 2jpuA19 LYS 67 HG3 0.01 0.01 -0.01 -0.04 1.46 1.44 2jpuA19 LYS 67 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 2jpuA19 LYS 67 HD3 0.00 0.02 -0.07 -0.04 1.68 1.58 2jpuA19 LYS 67 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2jpuA19 LYS 67 HE3 0.04 0.03 -0.28 -0.04 2.99 2.74 2jpuA19 ALA 68 H -0.07 0.66 -0.17 -0.55 8.40 8.27 2jpuA19 ALA 68 HA -0.02 -0.06 0.40 -0.75 4.34 3.91 2jpuA19 ALA 68 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 2jpuA19 SER 69 H -0.33 0.33 -0.43 -0.55 8.46 7.48 2jpuA19 SER 69 HA -0.19 0.02 0.27 -0.75 4.49 3.84 2jpuA19 SER 69 HB2 -0.38 0.10 0.06 -0.04 3.95 3.69 2jpuA19 SER 69 HB3 -0.08 -0.07 -0.06 -0.04 3.93 3.68 2jpuA19 LYS 70 H -0.07 0.35 -0.34 -0.55 8.42 7.81 2jpuA19 LYS 70 HA 0.02 -0.01 0.57 -0.75 4.32 4.14 2jpuA19 LYS 70 HB2 -0.01 0.20 0.19 -0.04 1.87 2.22 2jpuA19 LYS 70 HB3 0.00 -0.08 -0.01 -0.04 1.79 1.66 2jpuA19 LYS 70 HG2 0.04 0.23 -0.02 -0.04 1.46 1.66 2jpuA19 LYS 70 HG3 0.01 -0.09 -0.04 -0.04 1.46 1.29 2jpuA19 LYS 70 HD2 0.04 0.03 0.05 -0.04 1.69 1.76 2jpuA19 LYS 70 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2jpuA19 LYS 70 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2jpuA19 LYS 70 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 2jpuA19 LEU 71 H -0.03 0.30 -0.25 -0.55 8.37 7.84 2jpuA19 LEU 71 HA -0.02 0.09 0.71 -0.75 4.35 4.39 2jpuA19 LEU 71 HB2 -0.02 0.13 0.18 -0.04 1.64 1.88 2jpuA19 LEU 71 HB3 -0.02 -0.23 0.24 -0.04 1.64 1.59 2jpuA19 LEU 71 HG -0.01 0.15 0.02 -0.04 1.64 1.76 2jpuA19 LEU 71 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2jpuA19 LEU 71 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2jpuA19 LEU 72 H -0.03 0.10 0.14 -0.55 8.37 8.04 2jpuA19 LEU 72 HA -0.04 -0.01 0.35 -0.75 4.35 3.90 2jpuA19 LEU 72 HB2 -0.07 0.38 0.14 -0.04 1.64 2.04 2jpuA19 LEU 72 HB3 -0.09 -0.08 0.19 -0.04 1.64 1.62 2jpuA19 LEU 72 HG -0.06 0.14 -0.21 -0.04 1.64 1.46 2jpuA19 LEU 72 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2jpuA19 LEU 72 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.72 2jpuA19 ARG 73 H -0.02 0.05 -0.72 -0.55 8.46 7.21 2jpuA19 ARG 73 HA -0.02 0.32 0.25 -0.75 4.34 4.14 2jpuA19 ARG 73 HB2 -0.01 0.19 0.04 -0.04 1.90 2.08 2jpuA19 ARG 73 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.66 2jpuA19 ARG 73 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.55 2jpuA19 ARG 73 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2jpuA19 ARG 73 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 2jpuA19 ARG 73 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.09 2jpuA19 SER 74 H -0.01 -0.07 -0.49 -0.55 8.46 7.34 2jpuA19 SER 74 HA 0.01 0.10 0.33 -0.75 4.49 4.17 2jpuA19 SER 74 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 2jpuA19 SER 74 HB3 -0.00 0.07 0.05 -0.04 3.93 4.00 2jpuA19 ASN 75 H -0.00 0.20 -0.34 -0.55 8.53 7.85 2jpuA19 ASN 75 HA 0.08 0.17 0.76 -0.75 4.76 5.02 2jpuA19 ASN 75 HB2 0.06 -0.06 0.04 -0.04 2.88 2.88 2jpuA19 ASN 75 HB3 0.00 0.03 0.12 -0.04 2.79 2.90 2jpuA19 ASN 75 HD21 0.12 -0.03 -0.30 -0.04 7.03 6.78 2jpuA19 ASN 75 HD22 0.63 0.02 -0.06 -0.04 7.74 8.29 2jpuA19 ASN 76 H -0.03 0.44 0.13 -0.55 8.53 8.53 2jpuA19 ASN 76 HA 0.01 0.16 0.62 -0.75 4.76 4.80 2jpuA19 ASN 76 HB2 0.01 0.18 -0.19 -0.04 2.88 2.84 2jpuA19 ASN 76 HB3 -0.15 -0.04 0.00 -0.04 2.79 2.57 2jpuA19 ASN 76 HD21 -0.11 0.05 -0.04 -0.04 7.03 6.89 2jpuA19 ASN 76 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2jpuA19 THR 77 H 0.00 0.20 0.16 -0.55 8.28 8.09 2jpuA19 THR 77 HA -0.00 0.18 0.51 -0.75 4.39 4.33 2jpuA19 THR 77 HB 0.01 0.08 0.08 -0.04 4.32 4.46 2jpuA19 THR 77 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 2jpuA19 GLU 78 H -0.02 0.07 -0.29 -0.55 8.60 7.82 2jpuA19 GLU 78 HA 0.02 0.12 0.42 -0.75 4.29 4.09 2jpuA19 GLU 78 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 2jpuA19 GLU 78 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2jpuA19 GLU 78 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 2jpuA19 GLU 78 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2jpuA19 ILE 79 H -0.04 0.21 -0.32 -0.55 8.25 7.55 2jpuA19 ILE 79 HA -0.01 -0.07 0.22 -0.75 4.18 3.57 2jpuA19 ILE 79 HB -0.05 0.23 0.07 -0.04 1.89 2.09 2jpuA19 ILE 79 HG12 -0.16 0.02 0.01 -0.04 1.49 1.32 2jpuA19 ILE 79 HG13 -0.16 -0.09 -0.00 -0.04 1.21 0.91 2jpuA19 ILE 79 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 2jpuA19 ILE 79 HD13 -0.21 0.05 -0.00 -0.04 0.88 0.68 2jpuA19 PRO 80 HA 0.13 0.06 0.26 -0.51 4.44 4.38 2jpuA19 PRO 80 HB2 0.06 -0.06 -0.05 -0.04 2.28 2.20 2jpuA19 PRO 80 HB3 0.05 0.11 0.16 -0.04 2.02 2.30 2jpuA19 PRO 80 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2jpuA19 PRO 80 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2jpuA19 PRO 80 HD2 0.01 -0.12 -0.41 -0.04 3.68 3.12 2jpuA19 PRO 80 HD3 -0.00 0.43 0.08 -0.04 3.65 4.12 2jpuA19 ILE 81 H 0.07 0.32 -0.36 -0.55 8.25 7.73 2jpuA19 ILE 81 HA 0.10 0.07 0.58 -0.75 4.18 4.18 2jpuA19 ILE 81 HB 0.05 0.12 0.16 -0.04 1.89 2.18 2jpuA19 ILE 81 HG12 0.05 -0.02 0.00 -0.04 1.49 1.49 2jpuA19 ILE 81 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 2jpuA19 ILE 81 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.86 2jpuA19 ILE 81 HD13 0.03 -0.01 0.01 -0.04 0.88 0.88 2jpuA19 LEU 82 H 0.09 0.72 0.05 -0.55 8.37 8.68 2jpuA19 LEU 82 HA 0.08 -0.02 0.35 -0.75 4.35 4.00 2jpuA19 LEU 82 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 2jpuA19 LEU 82 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.59 2jpuA19 LEU 82 HG 0.04 0.25 -0.10 -0.04 1.64 1.79 2jpuA19 LEU 82 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2jpuA19 LEU 82 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 2jpuA19 TRP 83 H 0.29 0.77 -0.12 -0.55 7.97 8.37 2jpuA19 TRP 83 HA 0.08 -0.02 0.40 -0.75 4.62 4.32 2jpuA19 TRP 83 HB2 0.01 0.02 0.05 -0.04 3.23 3.27 2jpuA19 TRP 83 HB3 0.06 0.16 0.03 -0.04 3.23 3.44 2jpuA19 TRP 83 HD1 0.13 0.08 -0.13 -0.04 7.22 7.26 2jpuA19 TRP 83 HE1 0.42 -0.04 -0.14 -0.04 10.20 10.40 2jpuA19 TRP 83 HE3 -0.05 0.01 -0.08 -0.04 7.59 7.44 2jpuA19 TRP 83 HZ2 -0.31 -0.01 -0.11 -0.04 7.44 6.97 2jpuA19 TRP 83 HZ3 -0.31 -0.11 -0.40 -0.04 7.13 6.27 2jpuA19 TRP 83 HH2 -0.64 -0.01 -0.05 -0.04 7.19 6.46 2jpuA19 LYS 84 H 0.23 0.38 -0.40 -0.55 8.42 8.08 2jpuA19 LYS 84 HA 0.23 -0.02 0.36 -0.75 4.32 4.14 2jpuA19 LYS 84 HB2 0.17 0.22 0.22 -0.04 1.87 2.44 2jpuA19 LYS 84 HB3 0.13 0.12 0.16 -0.04 1.79 2.17 2jpuA19 LYS 84 HG2 0.29 -0.05 0.05 -0.04 1.46 1.71 2jpuA19 LYS 84 HG3 0.14 0.01 0.02 -0.04 1.46 1.59 2jpuA19 LYS 84 HD2 0.12 0.02 -0.13 -0.04 1.69 1.66 2jpuA19 LYS 84 HD3 0.19 -0.08 -0.34 -0.04 1.68 1.40 2jpuA19 LYS 84 HE2 0.26 -0.01 -0.02 -0.04 2.99 3.18 2jpuA19 LYS 84 HE3 0.13 0.02 -0.02 -0.04 2.99 3.07 2jpuA19 SER 85 H 0.09 0.52 -0.26 -0.55 8.46 8.26 2jpuA19 SER 85 HA 0.04 0.02 0.40 -0.75 4.49 4.19 2jpuA19 SER 85 HB2 0.03 0.16 0.13 -0.04 3.95 4.23 2jpuA19 SER 85 HB3 0.00 -0.09 0.03 -0.04 3.93 3.83 2jpuA19 ALA 86 H -0.02 0.42 -0.17 -0.55 8.40 8.09 2jpuA19 ALA 86 HA 0.02 0.01 0.41 -0.75 4.34 4.03 2jpuA19 ALA 86 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 2jpuA19 TRP 87 H -0.18 0.82 -0.08 -0.55 7.97 7.98 2jpuA19 TRP 87 HA -0.22 -0.03 0.41 -0.75 4.62 4.04 2jpuA19 TRP 87 HB2 -0.37 -0.05 0.03 -0.04 3.23 2.80 2jpuA19 TRP 87 HB3 -0.24 0.13 0.21 -0.04 3.23 3.28 2jpuA19 TRP 87 HD1 -0.02 0.06 0.01 -0.04 7.22 7.23 2jpuA19 TRP 87 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.08 2jpuA19 TRP 87 HE3 0.29 -0.02 0.01 -0.04 7.59 7.83 2jpuA19 TRP 87 HZ2 -0.07 0.02 -0.04 -0.04 7.44 7.31 2jpuA19 TRP 87 HZ3 0.31 -0.01 -0.05 -0.04 7.13 7.34 2jpuA19 TRP 87 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 2jpuA19 THR 88 H -0.06 0.63 -0.25 -0.55 8.28 8.06 2jpuA19 THR 88 HA -0.58 0.02 0.31 -0.75 4.39 3.39 2jpuA19 THR 88 HB -0.06 0.13 0.09 -0.04 4.32 4.43 2jpuA19 THR 88 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 2jpuA19 LEU 89 H -0.13 0.36 -0.45 -0.55 8.37 7.60 2jpuA19 LEU 89 HA -0.11 -0.04 0.38 -0.75 4.35 3.82 2jpuA19 LEU 89 HB2 -0.01 0.24 0.16 -0.04 1.64 1.99 2jpuA19 LEU 89 HB3 -0.00 -0.12 -0.08 -0.04 1.64 1.40 2jpuA19 LEU 89 HG -0.03 0.33 0.14 -0.04 1.64 2.03 2jpuA19 LEU 89 HD13 0.08 -0.05 0.04 -0.04 0.93 0.96 2jpuA19 LEU 89 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.71 2jpuA19 HIS 90 H -0.27 0.45 -0.09 -0.55 8.41 7.96 2jpuA19 HIS 90 HA -0.30 0.02 0.32 -0.75 4.63 3.92 2jpuA19 HIS 90 HB2 -1.26 -0.02 0.10 -0.04 3.26 2.05 2jpuA19 HIS 90 HB3 -0.82 0.08 0.04 -0.04 3.20 2.46 2jpuA19 HIS 90 HD2 -0.18 -0.02 0.05 -0.04 6.97 6.77 2jpuA19 HIS 90 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.67 2jpuA19 VAL 91 H -0.53 0.35 -0.37 -0.55 8.24 7.13 2jpuA19 VAL 91 HA -0.41 0.08 0.57 -0.75 4.13 3.62 2jpuA19 VAL 91 HB -0.58 0.05 0.09 -0.04 2.12 1.64 2jpuA19 VAL 91 HG13 -0.31 -0.01 -0.07 -0.04 0.97 0.54 2jpuA19 VAL 91 HG23 -1.55 0.09 -0.01 -0.04 0.95 -0.57 2jpuA19 GLU 92 H -0.27 0.32 -0.38 -0.55 8.60 7.72 2jpuA19 GLU 92 HA -0.13 -0.03 0.28 -0.75 4.29 3.66 2jpuA19 GLU 92 HB2 -0.16 0.26 0.06 -0.04 2.09 2.21 2jpuA19 GLU 92 HB3 -0.11 -0.21 0.19 -0.04 1.99 1.82 2jpuA19 GLU 92 HG2 -0.14 -0.09 0.02 -0.04 2.34 2.08 2jpuA19 GLU 92 HG3 -0.24 0.15 -0.34 -0.04 2.34 1.87 2jpuA19 GLY 93 H -0.18 0.21 -0.36 -0.55 8.43 7.55 2jpuA19 GLY 93 HA2 -0.07 0.16 0.58 -0.51 4.01 4.17 2jpuA19 GLY 93 HA3 -0.12 0.04 0.17 -0.51 4.01 3.59 2jpuA19 PHE 94 H 0.10 0.28 -0.16 -0.55 8.34 8.01 2jpuA19 PHE 94 HA -0.03 0.21 0.88 -0.75 4.62 4.93 2jpuA19 PHE 94 HB2 -0.04 -0.02 -0.01 -0.04 3.15 3.03 2jpuA19 PHE 94 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 2jpuA19 PHE 94 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.26 2jpuA19 PHE 94 HE2 -0.02 0.01 0.00 -0.04 7.38 7.33 2jpuA19 PHE 94 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 2jpuA19 HIS 95 H 0.18 0.07 0.20 -0.55 8.41 8.32 2jpuA19 HIS 95 HA -0.09 0.16 0.42 -0.75 4.63 4.36 2jpuA19 HIS 95 HB2 -0.17 0.11 -0.03 -0.04 3.26 3.13 2jpuA19 HIS 95 HB3 0.05 -0.08 0.04 -0.04 3.20 3.16 2jpuA19 HIS 95 HD2 -0.09 0.05 0.07 -0.04 6.97 6.96 2jpuA19 HIS 95 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2jpuA19 GLU 96 H 0.14 0.07 0.25 -0.55 8.60 8.51 2jpuA19 GLU 96 HA -0.09 0.25 0.59 -0.75 4.29 4.29 2jpuA19 GLU 96 HB2 -0.05 0.07 -0.07 -0.04 2.09 2.01 2jpuA19 GLU 96 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 2jpuA19 GLU 96 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 2jpuA19 GLU 96 HG3 -0.06 0.07 0.17 -0.04 2.34 2.48 2jpuA19 LEU 97 H -0.04 0.17 0.11 -0.55 8.37 8.06 2jpuA19 LEU 97 HA -0.05 0.32 0.63 -0.75 4.35 4.49 2jpuA19 LEU 97 HB2 -0.05 -0.03 0.25 -0.04 1.64 1.77 2jpuA19 LEU 97 HB3 -0.06 -0.01 0.22 -0.04 1.64 1.75 2jpuA19 LEU 97 HG -0.07 0.00 0.07 -0.04 1.64 1.61 2jpuA19 LEU 97 HD13 -0.09 0.06 -0.00 -0.04 0.93 0.86 2jpuA19 LEU 97 HD23 -0.06 -0.04 0.07 -0.04 0.89 0.82 2jpuA19 SER 98 H 0.00 0.63 -0.08 -0.55 8.46 8.47 2jpuA19 SER 98 HA -0.03 0.05 0.61 -0.75 4.49 4.36 2jpuA19 SER 98 HB2 0.03 -0.06 -0.04 -0.04 3.95 3.83 2jpuA19 SER 98 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.87 2jpuA19 LEU 99 H -0.06 0.14 0.07 -0.55 8.37 7.97 2jpuA19 LEU 99 HA -0.19 0.05 0.71 -0.75 4.35 4.16 2jpuA19 LEU 99 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.60 2jpuA19 LEU 99 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2jpuA19 LEU 99 HG -0.08 0.03 0.04 -0.04 1.64 1.59 2jpuA19 LEU 99 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.73 2jpuA19 LEU 99 HD23 -0.08 0.00 0.06 -0.04 0.89 0.83 2jpuA19 ASN 100 H -0.37 0.11 0.19 -0.55 8.53 7.91 2jpuA19 ASN 100 HA -0.09 0.19 0.45 -0.75 4.76 4.56 2jpuA19 ASN 100 HB2 -0.27 -0.07 0.10 -0.04 2.88 2.61 2jpuA19 ASN 100 HB3 -0.09 -0.05 0.14 -0.04 2.79 2.74 2jpuA19 ASN 100 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 2jpuA19 ASN 100 HD22 0.02 0.07 0.00 -0.04 7.74 7.79 2jpuA19 GLU 101 H -0.06 0.23 0.17 -0.55 8.60 8.40 2jpuA19 GLU 101 HA -0.03 0.12 0.36 -0.75 4.29 3.98 2jpuA19 GLU 101 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 2jpuA19 GLU 101 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.03 2jpuA19 GLU 101 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.06 2jpuA19 GLU 101 HG3 -0.01 0.04 0.02 -0.04 2.34 2.36 2jpuA19 LYS 102 H -0.06 0.11 -0.11 -0.55 8.42 7.80 2jpuA19 LYS 102 HA -0.03 0.12 0.34 -0.75 4.32 3.99 2jpuA19 LYS 102 HB2 -0.04 0.01 0.10 -0.04 1.87 1.91 2jpuA19 LYS 102 HB3 -0.07 -0.00 0.00 -0.04 1.79 1.67 2jpuA19 LYS 102 HG2 -0.02 0.02 0.05 -0.04 1.46 1.48 2jpuA19 LYS 102 HG3 -0.01 0.05 0.01 -0.04 1.46 1.46 2jpuA19 LYS 102 HD2 -0.01 0.00 -0.13 -0.04 1.69 1.51 2jpuA19 LYS 102 HD3 -0.02 -0.04 -0.18 -0.04 1.68 1.40 2jpuA19 LYS 102 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2jpuA19 LYS 102 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2jpuA19 GLU 103 H -0.16 0.09 -0.44 -0.55 8.60 7.54 2jpuA19 GLU 103 HA -0.11 0.11 0.44 -0.75 4.29 3.98 2jpuA19 GLU 103 HB2 -0.46 -0.05 0.10 -0.04 2.09 1.63 2jpuA19 GLU 103 HB3 -0.26 0.09 0.08 -0.04 1.99 1.85 2jpuA19 GLU 103 HG2 -0.31 0.01 -0.01 -0.04 2.34 1.99 2jpuA19 GLU 103 HG3 -0.13 0.01 -0.10 -0.04 2.34 2.07 2jpuA19 VAL 104 H -0.09 0.52 -0.07 -0.55 8.24 8.05 2jpuA19 VAL 104 HA -0.06 0.01 0.38 -0.75 4.13 3.71 2jpuA19 VAL 104 HB -0.00 0.08 0.06 -0.04 2.12 2.22 2jpuA19 VAL 104 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 2jpuA19 VAL 104 HG23 -0.02 0.07 -0.09 -0.04 0.95 0.87 2jpuA19 LYS 105 H -0.04 0.63 -0.26 -0.55 8.42 8.20 2jpuA19 LYS 105 HA -0.01 0.03 0.38 -0.75 4.32 3.96 2jpuA19 LYS 105 HB2 -0.01 0.05 0.05 -0.04 1.87 1.91 2jpuA19 LYS 105 HB3 -0.02 0.16 0.11 -0.04 1.79 2.00 2jpuA19 LYS 105 HG2 -0.00 0.00 -0.14 -0.04 1.46 1.28 2jpuA19 LYS 105 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2jpuA19 LYS 105 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2jpuA19 LYS 105 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2jpuA19 LYS 105 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2jpuA19 LYS 105 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2jpuA19 LYS 106 H -0.04 0.37 -0.27 -0.55 8.42 7.93 2jpuA19 LYS 106 HA -0.02 0.06 0.56 -0.75 4.32 4.17 2jpuA19 LYS 106 HB2 -0.02 0.04 0.15 -0.04 1.87 1.99 2jpuA19 LYS 106 HB3 -0.04 0.16 0.23 -0.04 1.79 2.10 2jpuA19 LYS 106 HG2 -0.01 -0.08 -0.20 -0.04 1.46 1.13 2jpuA19 LYS 106 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 2jpuA19 LYS 106 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2jpuA19 LYS 106 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2jpuA19 LYS 106 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2jpuA19 LYS 106 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 2jpuA19 LEU 107 H -0.08 0.60 -0.02 -0.55 8.37 8.32 2jpuA19 LEU 107 HA -0.10 -0.03 0.34 -0.75 4.35 3.80 2jpuA19 LEU 107 HB2 -0.15 0.07 0.17 -0.04 1.64 1.68 2jpuA19 LEU 107 HB3 -0.37 -0.02 -0.05 -0.04 1.64 1.16 2jpuA19 LEU 107 HG -0.07 0.00 -0.06 -0.04 1.64 1.48 2jpuA19 LEU 107 HD13 -0.05 -0.04 -0.25 -0.04 0.93 0.55 2jpuA19 LEU 107 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 2jpuA19 LYS 108 H -0.15 0.58 -0.42 -0.55 8.42 7.87 2jpuA19 LYS 108 HA -0.25 -0.02 0.38 -0.75 4.32 3.68 2jpuA19 LYS 108 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 2jpuA19 LYS 108 HB3 -0.01 0.26 0.14 -0.04 1.79 2.13 2jpuA19 LYS 108 HG2 0.07 0.01 -0.25 -0.04 1.46 1.25 2jpuA19 LYS 108 HG3 0.17 -0.06 -0.02 -0.04 1.46 1.51 2jpuA19 LYS 108 HD2 0.05 0.02 -0.00 -0.04 1.69 1.72 2jpuA19 LYS 108 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 2jpuA19 LYS 108 HE2 0.10 0.01 -0.05 -0.04 2.99 3.00 2jpuA19 LYS 108 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 2jpuA19 GLU 109 H -0.03 0.42 -0.19 -0.55 8.60 8.26 2jpuA19 GLU 109 HA 0.03 0.08 0.53 -0.75 4.29 4.18 2jpuA19 GLU 109 HB2 0.01 -0.03 0.06 -0.04 2.09 2.10 2jpuA19 GLU 109 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 2jpuA19 GLU 109 HG2 -0.01 0.26 0.29 -0.04 2.34 2.84 2jpuA19 GLU 109 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 2jpuA19 ASP 110 H -0.03 0.53 -0.04 -0.55 8.40 8.31 2jpuA19 ASP 110 HA 0.01 0.04 0.39 -0.75 4.63 4.32 2jpuA19 ASP 110 HB2 -0.03 0.02 0.15 -0.04 2.71 2.80 2jpuA19 ASP 110 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 2jpuA19 VAL 111 H -0.06 0.87 0.02 -0.55 8.24 8.52 2jpuA19 VAL 111 HA 0.06 0.01 0.36 -0.75 4.13 3.81 2jpuA19 VAL 111 HB 0.01 0.12 0.08 -0.04 2.12 2.30 2jpuA19 VAL 111 HG13 0.34 -0.03 -0.03 -0.04 0.97 1.21 2jpuA19 VAL 111 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 2jpuA19 ARG 112 H 0.02 0.38 -0.46 -0.55 8.46 7.85 2jpuA19 ARG 112 HA -0.35 -0.03 0.44 -0.75 4.34 3.64 2jpuA19 ARG 112 HB2 0.04 0.26 0.20 -0.04 1.90 2.36 2jpuA19 ARG 112 HB3 -0.01 0.12 0.14 -0.04 1.80 2.00 2jpuA19 ARG 112 HG2 -0.09 -0.04 -0.06 -0.04 1.67 1.44 2jpuA19 ARG 112 HG3 -0.33 -0.07 0.06 -0.04 1.67 1.30 2jpuA19 ARG 112 HD2 0.12 0.04 -0.00 -0.04 3.22 3.33 2jpuA19 ARG 112 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2jpuA19 LYS 113 H 0.01 0.52 -0.25 -0.55 8.42 8.13 2jpuA19 LYS 113 HA 0.05 0.02 0.45 -0.75 4.32 4.08 2jpuA19 LYS 113 HB2 0.04 0.25 0.18 -0.04 1.87 2.30 2jpuA19 LYS 113 HB3 0.07 -0.07 0.03 -0.04 1.79 1.77 2jpuA19 LYS 113 HG2 0.04 -0.06 0.04 -0.04 1.46 1.45 2jpuA19 LYS 113 HG3 0.02 0.23 0.12 -0.04 1.46 1.79 2jpuA19 LYS 113 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 2jpuA19 LYS 113 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.60 2jpuA19 LYS 113 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 2jpuA19 LYS 113 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2jpuA19 LEU 114 H 0.03 0.34 -0.37 -0.55 8.37 7.83 2jpuA19 LEU 114 HA 0.06 0.06 0.48 -0.75 4.35 4.20 2jpuA19 LEU 114 HB2 0.07 0.21 0.20 -0.04 1.64 2.07 2jpuA19 LEU 114 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.55 2jpuA19 LEU 114 HG 0.04 -0.02 -0.02 -0.04 1.64 1.59 2jpuA19 LEU 114 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 2jpuA19 LEU 114 HD23 0.17 -0.00 -0.03 -0.04 0.89 0.99 2jpuA19 VAL 115 H -0.02 0.58 -0.08 -0.55 8.24 8.16 2jpuA19 VAL 115 HA 0.01 -0.06 0.35 -0.75 4.13 3.67 2jpuA19 VAL 115 HB -0.25 0.16 0.16 -0.04 2.12 2.15 2jpuA19 VAL 115 HG13 -0.11 -0.04 -0.15 -0.04 0.97 0.62 2jpuA19 VAL 115 HG23 -0.13 0.08 -0.07 -0.04 0.95 0.79 2jpuA19 ILE 116 H -0.03 0.73 -0.08 -0.55 8.25 8.31 2jpuA19 ILE 116 HA -0.04 -0.00 0.38 -0.75 4.18 3.76 2jpuA19 ILE 116 HB 0.03 0.11 0.08 -0.04 1.89 2.07 2jpuA19 ILE 116 HG12 -0.06 0.40 0.11 -0.04 1.49 1.90 2jpuA19 ILE 116 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.11 2jpuA19 ILE 116 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2jpuA19 ILE 116 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.73 2jpuA19 PHE 117 H 0.16 0.28 -0.60 -0.55 8.34 7.64 2jpuA19 PHE 117 HA -0.01 0.09 0.41 -0.75 4.62 4.37 2jpuA19 PHE 117 HB2 0.00 0.27 0.18 -0.04 3.15 3.57 2jpuA19 PHE 117 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 2jpuA19 PHE 117 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 2jpuA19 PHE 117 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 2jpuA19 PHE 117 HZ 0.08 0.05 -0.05 -0.04 7.32 7.36 2jpuA19 ALA 118 H 0.12 0.53 -0.06 -0.55 8.40 8.44 2jpuA19 ALA 118 HA 0.09 0.08 0.46 -0.75 4.34 4.22 2jpuA19 ALA 118 HB3 0.03 -0.01 0.16 -0.04 1.41 1.55 2jpuA19 VAL 119 H 0.01 0.68 -0.06 -0.55 8.24 8.32 2jpuA19 VAL 119 HA -0.00 -0.01 0.51 -0.75 4.13 3.87 2jpuA19 VAL 119 HB -0.04 0.15 0.08 -0.04 2.12 2.27 2jpuA19 VAL 119 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 2jpuA19 VAL 119 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 2jpuA19 ASN 120 H -0.05 0.31 -0.44 -0.55 8.53 7.81 2jpuA19 ASN 120 HA -0.13 0.01 0.36 -0.75 4.76 4.24 2jpuA19 ASN 120 HB2 -0.26 0.29 0.23 -0.04 2.88 3.10 2jpuA19 ASN 120 HB3 -0.30 0.13 0.09 -0.04 2.79 2.67 2jpuA19 ASN 120 HD21 -0.27 -0.01 0.05 -0.04 7.03 6.76 2jpuA19 ASN 120 HD22 -0.44 -0.00 0.04 -0.04 7.74 7.30 2jpuA19 SER 121 H 0.05 0.26 -0.71 -0.55 8.46 7.50 2jpuA19 SER 121 HA 0.25 0.06 0.40 -0.75 4.49 4.45 2jpuA19 SER 121 HB2 0.14 0.02 0.08 -0.04 3.95 4.14 2jpuA19 SER 121 HB3 0.07 0.16 0.11 -0.04 3.93 4.22 2jpuA19 LEU 122 H 0.03 0.47 -0.39 -0.55 8.37 7.94 2jpuA19 LEU 122 HA -0.04 0.12 0.63 -0.75 4.35 4.31 2jpuA19 LEU 122 HB2 -0.00 0.16 0.13 -0.04 1.64 1.88 2jpuA19 LEU 122 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.67 2jpuA19 LEU 122 HG -0.02 0.03 -0.00 -0.04 1.64 1.61 2jpuA19 LEU 122 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.84 2jpuA19 LEU 122 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2jpuA19 GLU 123 H 0.07 0.34 -0.63 -0.55 8.60 7.83 2jpuA19 GLU 123 HA 0.07 0.14 0.93 -0.75 4.29 4.68 2jpuA19 GLU 123 HB2 -0.08 0.09 0.24 -0.04 2.09 2.30 2jpuA19 GLU 123 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 2jpuA19 GLU 123 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.23 2jpuA19 GLU 123 HG3 -0.02 0.09 -0.14 -0.04 2.34 2.22 2jpuA19 HIS 124 H 0.22 0.28 -0.25 -0.55 8.41 8.12 2jpuA19 HIS 124 HA 0.28 0.17 0.50 -0.75 4.63 4.82 2jpuA19 HIS 124 HB2 0.09 0.02 0.08 -0.04 3.26 3.41 2jpuA19 HIS 124 HB3 0.08 -0.06 0.21 -0.04 3.20 3.39 2jpuA19 HIS 124 HD2 0.19 0.05 -0.25 -0.04 6.97 6.91 2jpuA19 HIS 124 HE1 0.04 -0.01 0.02 -0.04 7.75 7.74 2jpuA19 HIS 125 H 0.30 0.28 -1.07 -0.55 8.41 7.38 2jpuA19 HIS 125 HA 0.13 0.09 0.33 -0.75 4.63 4.43 2jpuA19 HIS 125 HB2 0.07 -0.01 0.05 -0.04 3.26 3.33 2jpuA19 HIS 125 HB3 0.07 0.05 0.15 -0.04 3.20 3.43 2jpuA19 HIS 125 HD2 0.05 -0.00 -0.01 -0.04 6.97 6.96 2jpuA19 HIS 125 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2jpuA19 HIS 126 H 0.09 0.66 0.35 -0.55 8.41 8.95 2jpuA19 HIS 126 HA -0.07 0.02 0.33 -0.75 4.63 4.16 2jpuA19 HIS 126 HB2 -0.27 -0.06 -0.16 -0.04 3.26 2.74 2jpuA19 HIS 126 HB3 -0.35 0.21 -0.24 -0.04 3.20 2.78 2jpuA19 HIS 126 HD2 -0.08 0.04 -0.09 -0.04 6.97 6.79 2jpuA19 HIS 126 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.64 2jpuA19 HIS 127 H 0.17 0.09 -1.00 -0.55 8.41 7.13 2jpuA19 HIS 127 HA -0.03 0.03 0.25 -0.75 4.63 4.13 2jpuA19 HIS 127 HB2 -0.09 -0.01 0.08 -0.04 3.26 3.20 2jpuA19 HIS 127 HB3 -0.03 0.02 0.07 -0.04 3.20 3.22 2jpuA19 HIS 127 HD2 -0.32 0.02 -0.10 -0.04 6.97 6.53 2jpuA19 HIS 127 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.54 2jpuA19 HIS 128 H -0.65 -0.08 -0.31 -0.55 8.41 6.83 2jpuA19 HIS 128 HA -0.41 -0.07 0.24 -0.75 4.63 3.64 2jpuA19 HIS 128 HB2 -0.29 0.03 -0.23 -0.04 3.26 2.73 2jpuA19 HIS 128 HB3 -0.22 0.27 0.03 -0.04 3.20 3.23 2jpuA19 HIS 128 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.80 2jpuA19 HIS 128 HE1 -0.04 0.01 0.02 -0.04 7.75 7.69 2jpuA19 HIS 129 H -0.90 0.04 0.04 -0.55 8.41 7.04 2jpuA19 HIS 129 HA -0.08 0.28 0.59 -0.75 4.63 4.66 2jpuA19 HIS 129 HB2 -0.27 0.00 0.07 -0.04 3.26 3.03 2jpuA19 HIS 129 HB3 -0.08 0.01 0.06 -0.04 3.20 3.15 2jpuA19 HIS 129 HD2 -0.35 -0.07 -0.17 -0.04 6.97 6.34 2jpuA19 HIS 129 HE1 0.25 -0.03 -0.07 -0.04 7.75 7.85