============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 12 1.000 5.451 -4.705 -1.073 -99.200 -91.000 TYR 34 0.840 1.364 -9.244 -6.380 -99.200 -91.000 PHE 36 1.000 -5.057 -0.623 -5.393 -99.200 -91.000 TRP 37 1.040 -0.614 -2.691 -5.422 -99.200 -91.000 TRP6 37 1.020 -1.338 -1.757 -3.341 -99.200 -91.000 TYR 41 0.840 -8.520 -3.552 -10.124 -99.200 -91.000 HIS 69 0.900 9.280 0.856 11.836 -99.200 -91.000 HIS 70 0.900 3.548 1.233 14.684 -99.200 -91.000 PHE 76 1.000 8.849 0.894 2.201 -99.200 -91.000 HIS 80 0.900 11.979 1.865 -1.081 -99.200 -91.000 HIS 95 0.900 -2.840 11.724 8.361 -99.200 -91.000 PHE 118 1.000 -1.619 7.403 -1.627 -99.200 -91.000 HIS 123 0.900 -6.140 11.367 -11.836 -99.200 -91.000 TRP 127 1.040 5.074 13.748 -6.349 -99.200 -91.000 TRP6 127 1.020 6.006 11.881 -5.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpoA3 SER 1 HA -0.00 -0.01 0.13 -0.75 4.49 3.85 2jpoA3 SER 1 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.82 2jpoA3 SER 1 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 2jpoA3 PRO 2 HA -0.00 0.04 0.57 -0.51 4.44 4.54 2jpoA3 PRO 2 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2jpoA3 PRO 2 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 2jpoA3 PRO 2 HG2 -0.01 0.05 0.16 -0.04 2.03 2.19 2jpoA3 PRO 2 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2jpoA3 PRO 2 HD2 -0.01 0.11 0.10 -0.04 3.68 3.84 2jpoA3 PRO 2 HD3 -0.01 0.11 0.15 -0.04 3.65 3.87 2jpoA3 GLU 3 H -0.00 0.33 0.14 -0.55 8.60 8.53 2jpoA3 GLU 3 HA -0.01 0.19 0.67 -0.75 4.29 4.39 2jpoA3 GLU 3 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.18 2jpoA3 GLU 3 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 2jpoA3 GLU 3 HG2 -0.00 0.24 -0.09 -0.04 2.34 2.45 2jpoA3 GLU 3 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2jpoA3 ILE 4 H -0.00 0.14 0.08 -0.55 8.25 7.91 2jpoA3 ILE 4 HA 0.00 0.24 0.79 -0.75 4.18 4.46 2jpoA3 ILE 4 HB 0.00 0.02 0.19 -0.04 1.89 2.06 2jpoA3 ILE 4 HG12 0.00 -0.04 0.10 -0.04 1.49 1.51 2jpoA3 ILE 4 HG13 0.00 -0.00 0.11 -0.04 1.21 1.28 2jpoA3 ILE 4 HG23 0.00 0.02 -0.09 -0.04 0.93 0.81 2jpoA3 ILE 4 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2jpoA3 MET 5 H -0.00 0.23 -0.44 -0.55 8.47 7.71 2jpoA3 MET 5 HA 0.01 0.10 0.47 -0.75 4.52 4.35 2jpoA3 MET 5 HB2 -0.00 0.10 -0.02 -0.04 2.15 2.18 2jpoA3 MET 5 HB3 0.00 -0.07 0.14 -0.04 2.03 2.06 2jpoA3 MET 5 HG2 -0.00 -0.08 -0.13 -0.04 2.63 2.37 2jpoA3 MET 5 HG3 -0.00 0.07 -0.00 -0.04 2.56 2.58 2jpoA3 MET 5 HE3 -0.00 -0.02 0.02 -0.04 2.10 2.07 2jpoA3 LYS 6 H 0.01 0.16 0.09 -0.55 8.42 8.13 2jpoA3 LYS 6 HA 0.02 0.05 0.08 -0.75 4.32 3.72 2jpoA3 LYS 6 HB2 0.01 0.06 0.24 -0.04 1.87 2.14 2jpoA3 LYS 6 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 2jpoA3 LYS 6 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 2jpoA3 LYS 6 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2jpoA3 LYS 6 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2jpoA3 LYS 6 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2jpoA3 LYS 6 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 2jpoA3 LYS 6 HE3 0.01 -0.03 0.07 -0.04 2.99 2.99 2jpoA3 ASN 7 H 0.03 0.56 0.44 -0.55 8.53 9.01 2jpoA3 ASN 7 HA 0.03 0.09 -0.03 -0.75 4.76 4.10 2jpoA3 ASN 7 HB2 0.03 0.00 0.14 -0.04 2.88 3.01 2jpoA3 ASN 7 HB3 0.01 0.12 0.05 -0.04 2.79 2.93 2jpoA3 ASN 7 HD21 0.02 0.65 0.12 -0.04 7.03 7.78 2jpoA3 ASN 7 HD22 0.02 -0.10 0.07 -0.04 7.74 7.69 2jpoA3 LEU 8 H 0.10 0.45 0.42 -0.55 8.37 8.79 2jpoA3 LEU 8 HA 0.19 -0.02 0.34 -0.75 4.35 4.11 2jpoA3 LEU 8 HB2 0.22 0.04 -0.15 -0.04 1.64 1.71 2jpoA3 LEU 8 HB3 0.42 -0.01 0.22 -0.04 1.64 2.23 2jpoA3 LEU 8 HG 0.14 0.06 0.17 -0.04 1.64 1.97 2jpoA3 LEU 8 HD13 0.30 -0.01 -0.00 -0.04 0.93 1.17 2jpoA3 LEU 8 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 2jpoA3 SER 9 H 0.12 -0.02 -0.50 -0.55 8.46 7.52 2jpoA3 SER 9 HA 0.14 0.25 0.77 -0.75 4.49 4.89 2jpoA3 SER 9 HB2 0.06 0.17 -0.10 -0.04 3.95 4.04 2jpoA3 SER 9 HB3 0.06 -0.11 0.08 -0.04 3.93 3.92 2jpoA3 ASN 10 H 0.07 0.15 0.05 -0.55 8.53 8.25 2jpoA3 ASN 10 HA 0.07 0.13 0.12 -0.75 4.76 4.32 2jpoA3 ASN 10 HB2 0.04 0.06 -0.06 -0.04 2.88 2.87 2jpoA3 ASN 10 HB3 0.03 0.08 0.03 -0.04 2.79 2.89 2jpoA3 ASN 10 HD21 0.04 -0.03 0.05 -0.04 7.03 7.05 2jpoA3 ASN 10 HD22 0.03 0.08 0.00 -0.04 7.74 7.81 2jpoA3 ASN 11 H 0.06 0.03 -0.07 -0.55 8.53 8.01 2jpoA3 ASN 11 HA 0.02 0.11 0.49 -0.75 4.76 4.62 2jpoA3 ASN 11 HB2 -0.06 0.30 0.17 -0.04 2.88 3.25 2jpoA3 ASN 11 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 2jpoA3 ASN 11 HD21 0.01 0.03 0.12 -0.04 7.03 7.15 2jpoA3 ASN 11 HD22 0.04 0.17 0.18 -0.04 7.74 8.09 2jpoA3 PHE 12 H 0.14 0.03 -0.30 -0.55 8.34 7.66 2jpoA3 PHE 12 HA -0.02 0.03 0.39 -0.75 4.62 4.27 2jpoA3 PHE 12 HB2 0.01 -0.08 -0.21 -0.04 3.15 2.84 2jpoA3 PHE 12 HB3 0.03 0.09 -0.04 -0.04 3.06 3.10 2jpoA3 PHE 12 HD2 -0.06 0.02 0.01 -0.04 7.28 7.21 2jpoA3 PHE 12 HE2 -0.14 -0.03 -0.03 -0.04 7.38 7.14 2jpoA3 PHE 12 HZ -0.25 -0.05 -0.04 -0.04 7.32 6.95 2jpoA3 GLY 13 H 0.23 0.65 -0.15 -0.55 8.43 8.62 2jpoA3 GLY 13 HA2 0.26 -0.00 0.33 -0.51 4.01 4.09 2jpoA3 GLY 13 HA3 0.16 0.08 0.25 -0.51 4.01 3.99 2jpoA3 LYS 14 H 0.09 0.25 -0.64 -0.55 8.42 7.56 2jpoA3 LYS 14 HA 0.05 0.03 0.66 -0.75 4.32 4.30 2jpoA3 LYS 14 HB2 0.03 -0.04 0.08 -0.04 1.87 1.91 2jpoA3 LYS 14 HB3 0.03 0.09 0.29 -0.04 1.79 2.16 2jpoA3 LYS 14 HG2 0.00 0.02 -0.09 -0.04 1.46 1.36 2jpoA3 LYS 14 HG3 0.01 -0.08 -0.16 -0.04 1.46 1.20 2jpoA3 LYS 14 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 2jpoA3 LYS 14 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 2jpoA3 LYS 14 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2jpoA3 LYS 14 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jpoA3 ALA 15 H 0.03 0.65 0.03 -0.55 8.40 8.56 2jpoA3 ALA 15 HA 0.02 0.01 0.46 -0.75 4.34 4.08 2jpoA3 ALA 15 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 2jpoA3 MET 16 H 0.13 0.42 -0.27 -0.55 8.47 8.21 2jpoA3 MET 16 HA 0.11 0.02 0.38 -0.75 4.52 4.28 2jpoA3 MET 16 HB2 0.20 0.08 0.02 -0.04 2.15 2.42 2jpoA3 MET 16 HB3 0.20 0.12 0.05 -0.04 2.03 2.36 2jpoA3 MET 16 HG2 0.36 0.03 -0.07 -0.04 2.63 2.90 2jpoA3 MET 16 HG3 0.16 -0.03 -0.17 -0.04 2.56 2.48 2jpoA3 MET 16 HE3 0.12 -0.02 -0.07 -0.04 2.10 2.08 2jpoA3 ASP 17 H 0.09 0.42 -0.36 -0.55 8.40 8.01 2jpoA3 ASP 17 HA 0.05 -0.01 0.38 -0.75 4.63 4.31 2jpoA3 ASP 17 HB2 0.05 0.04 0.15 -0.04 2.71 2.91 2jpoA3 ASP 17 HB3 0.04 0.12 0.26 -0.04 2.70 3.09 2jpoA3 GLN 18 H 0.04 0.68 -0.16 -0.55 8.47 8.49 2jpoA3 GLN 18 HA 0.02 -0.00 0.38 -0.75 4.36 4.01 2jpoA3 GLN 18 HB2 0.03 0.17 0.17 -0.04 2.15 2.48 2jpoA3 GLN 18 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.96 2jpoA3 GLN 18 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 2jpoA3 GLN 18 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 2jpoA3 GLN 18 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 2jpoA3 GLN 18 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 2jpoA3 CYS 19 H 0.05 0.50 -0.26 -0.55 8.50 8.23 2jpoA3 CYS 19 HA 0.03 0.02 0.43 -0.75 4.58 4.31 2jpoA3 CYS 19 HB2 0.06 0.09 0.16 -0.04 2.97 3.25 2jpoA3 CYS 19 HB3 0.05 -0.08 0.04 -0.04 2.97 2.95 2jpoA3 LYS 20 H 0.06 0.89 0.00 -0.55 8.42 8.81 2jpoA3 LYS 20 HA 0.04 -0.17 0.41 -0.75 4.32 3.85 2jpoA3 LYS 20 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 2jpoA3 LYS 20 HB3 0.05 0.06 0.04 -0.04 1.79 1.90 2jpoA3 LYS 20 HG2 0.03 0.06 0.07 -0.04 1.46 1.58 2jpoA3 LYS 20 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.39 2jpoA3 LYS 20 HD2 0.04 -0.10 -0.11 -0.04 1.69 1.47 2jpoA3 LYS 20 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.58 2jpoA3 LYS 20 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 2jpoA3 LYS 20 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2jpoA3 ASP 21 H 0.03 0.22 -0.86 -0.55 8.40 7.24 2jpoA3 ASP 21 HA 0.02 0.16 0.89 -0.75 4.63 4.94 2jpoA3 ASP 21 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 2jpoA3 ASP 21 HB3 0.02 0.06 0.21 -0.04 2.70 2.95 2jpoA3 GLU 22 H 0.02 0.74 0.28 -0.55 8.60 9.09 2jpoA3 GLU 22 HA 0.01 0.03 0.33 -0.75 4.29 3.91 2jpoA3 GLU 22 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 2jpoA3 GLU 22 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2jpoA3 GLU 22 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2jpoA3 GLU 22 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 2jpoA3 LEU 23 H 0.02 0.38 -0.20 -0.55 8.37 8.02 2jpoA3 LEU 23 HA 0.01 0.15 0.82 -0.75 4.35 4.58 2jpoA3 LEU 23 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 2jpoA3 LEU 23 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 2jpoA3 LEU 23 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jpoA3 LEU 23 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.69 2jpoA3 LEU 23 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 2jpoA3 SER 24 H 0.02 0.09 -0.71 -0.55 8.46 7.31 2jpoA3 SER 24 HA 0.02 0.28 0.27 -0.75 4.49 4.30 2jpoA3 SER 24 HB2 0.01 0.02 -0.40 -0.04 3.95 3.53 2jpoA3 SER 24 HB3 0.01 -0.06 0.10 -0.04 3.93 3.95 2jpoA3 LEU 25 H 0.03 0.04 -0.29 -0.55 8.37 7.60 2jpoA3 LEU 25 HA 0.02 0.05 0.18 -0.75 4.35 3.84 2jpoA3 LEU 25 HB2 0.04 -0.02 -0.07 -0.04 1.64 1.55 2jpoA3 LEU 25 HB3 0.03 -0.10 -0.09 -0.04 1.64 1.45 2jpoA3 LEU 25 HG 0.03 0.07 -0.28 -0.04 1.64 1.42 2jpoA3 LEU 25 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2jpoA3 LEU 25 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 2jpoA3 PRO 26 HA 0.02 0.25 0.52 -0.51 4.44 4.72 2jpoA3 PRO 26 HB2 0.01 -0.15 0.07 -0.04 2.28 2.18 2jpoA3 PRO 26 HB3 0.01 0.20 0.15 -0.04 2.02 2.34 2jpoA3 PRO 26 HG2 0.01 -0.39 0.13 -0.04 2.03 1.74 2jpoA3 PRO 26 HG3 0.01 0.12 0.10 -0.04 2.03 2.23 2jpoA3 PRO 26 HD2 0.02 -0.00 0.19 -0.04 3.68 3.85 2jpoA3 PRO 26 HD3 0.01 0.32 0.20 -0.04 3.65 4.14 2jpoA3 ASP 27 H 0.01 0.27 0.17 -0.55 8.40 8.31 2jpoA3 ASP 27 HA 0.02 0.11 0.26 -0.75 4.63 4.27 2jpoA3 ASP 27 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2jpoA3 ASP 27 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2jpoA3 SER 28 H 0.01 0.02 -0.53 -0.55 8.46 7.42 2jpoA3 SER 28 HA 0.01 0.17 0.64 -0.75 4.49 4.55 2jpoA3 SER 28 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 2jpoA3 SER 28 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 2jpoA3 VAL 29 H 0.02 0.12 -0.08 -0.55 8.24 7.75 2jpoA3 VAL 29 HA 0.01 0.00 0.19 -0.75 4.13 3.57 2jpoA3 VAL 29 HB 0.02 0.16 0.05 -0.04 2.12 2.31 2jpoA3 VAL 29 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 2jpoA3 VAL 29 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91 2jpoA3 VAL 30 H 0.04 0.64 -0.23 -0.55 8.24 8.15 2jpoA3 VAL 30 HA 0.12 0.04 0.37 -0.75 4.13 3.91 2jpoA3 VAL 30 HB 0.06 -0.03 -0.04 -0.04 2.12 2.07 2jpoA3 VAL 30 HG13 0.13 0.01 -0.16 -0.04 0.97 0.90 2jpoA3 VAL 30 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.73 2jpoA3 ALA 31 H 0.04 0.36 -0.33 -0.55 8.40 7.92 2jpoA3 ALA 31 HA 0.08 0.04 0.46 -0.75 4.34 4.17 2jpoA3 ALA 31 HB3 0.00 0.03 0.15 -0.04 1.41 1.54 2jpoA3 ASP 32 H -0.01 0.70 -0.13 -0.55 8.40 8.42 2jpoA3 ASP 32 HA -0.24 0.03 0.28 -0.75 4.63 3.95 2jpoA3 ASP 32 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 2jpoA3 ASP 32 HB3 -0.07 -0.07 -0.03 -0.04 2.70 2.49 2jpoA3 LEU 33 H 0.00 0.62 -0.24 -0.55 8.37 8.21 2jpoA3 LEU 33 HA -0.12 -0.00 0.40 -0.75 4.35 3.88 2jpoA3 LEU 33 HB2 0.04 0.16 0.15 -0.04 1.64 1.96 2jpoA3 LEU 33 HB3 0.07 0.06 -0.03 -0.04 1.64 1.70 2jpoA3 LEU 33 HG 0.02 -0.05 0.05 -0.04 1.64 1.63 2jpoA3 LEU 33 HD13 0.22 -0.01 -0.08 -0.04 0.93 1.02 2jpoA3 LEU 33 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 2jpoA3 TYR 34 H 0.21 0.43 -0.21 -0.55 8.29 8.16 2jpoA3 TYR 34 HA 0.26 0.08 0.67 -0.75 4.56 4.81 2jpoA3 TYR 34 HB2 0.02 0.08 0.17 -0.04 3.06 3.28 2jpoA3 TYR 34 HB3 0.03 -0.01 -0.03 -0.04 2.98 2.93 2jpoA3 TYR 34 HD2 0.04 0.14 0.01 -0.04 7.15 7.30 2jpoA3 TYR 34 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 2jpoA3 ASN 35 H -0.02 0.57 -0.15 -0.55 8.53 8.38 2jpoA3 ASN 35 HA -0.04 0.01 0.16 -0.75 4.76 4.13 2jpoA3 ASN 35 HB2 -0.29 0.04 0.08 -0.04 2.88 2.67 2jpoA3 ASN 35 HB3 -0.30 -0.07 -0.02 -0.04 2.79 2.36 2jpoA3 ASN 35 HD21 -0.10 -0.06 -0.14 -0.04 7.03 6.69 2jpoA3 ASN 35 HD22 -0.03 -0.04 -0.08 -0.04 7.74 7.55 2jpoA3 PHE 36 H -0.24 0.28 -0.66 -0.55 8.34 7.16 2jpoA3 PHE 36 HA -0.19 -0.04 0.25 -0.75 4.62 3.88 2jpoA3 PHE 36 HB2 -0.49 -0.01 0.04 -0.04 3.15 2.65 2jpoA3 PHE 36 HB3 -1.18 0.21 0.05 -0.04 3.06 2.10 2jpoA3 PHE 36 HD2 -1.14 0.04 -0.03 -0.04 7.28 6.11 2jpoA3 PHE 36 HE2 -0.56 0.01 -0.03 -0.04 7.38 6.76 2jpoA3 PHE 36 HZ -0.18 0.13 -0.21 -0.04 7.32 7.02 2jpoA3 TRP 37 H -0.71 0.33 -0.23 -0.55 7.97 6.81 2jpoA3 TRP 37 HA -0.37 0.12 0.69 -0.75 4.62 4.30 2jpoA3 TRP 37 HB2 -0.30 -0.03 0.13 -0.04 3.23 2.99 2jpoA3 TRP 37 HB3 -0.55 0.01 0.03 -0.04 3.23 2.67 2jpoA3 TRP 37 HD1 -0.26 0.19 0.16 -0.04 7.22 7.26 2jpoA3 TRP 37 HE1 -0.33 0.05 0.05 -0.04 10.20 9.93 2jpoA3 TRP 37 HE3 -0.53 0.03 -0.11 -0.04 7.59 6.94 2jpoA3 TRP 37 HZ2 0.01 -0.04 -0.03 -0.04 7.44 7.34 2jpoA3 TRP 37 HZ3 -0.03 0.08 -0.01 -0.04 7.13 7.12 2jpoA3 TRP 37 HH2 0.10 -0.04 -0.01 -0.04 7.19 7.20 2jpoA3 LYS 38 H -0.01 0.22 -0.39 -0.55 8.42 7.69 2jpoA3 LYS 38 HA 0.05 0.11 0.63 -0.75 4.32 4.35 2jpoA3 LYS 38 HB2 0.05 0.20 -0.44 -0.04 1.87 1.64 2jpoA3 LYS 38 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 2jpoA3 LYS 38 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.33 2jpoA3 LYS 38 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 2jpoA3 LYS 38 HD2 0.08 0.04 -0.42 -0.04 1.69 1.35 2jpoA3 LYS 38 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.50 2jpoA3 LYS 38 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 2jpoA3 LYS 38 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.91 2jpoA3 ASP 39 H 0.03 0.13 -0.03 -0.55 8.40 7.97 2jpoA3 ASP 39 HA 0.02 0.16 0.59 -0.75 4.63 4.65 2jpoA3 ASP 39 HB2 0.03 0.04 -0.07 -0.04 2.71 2.67 2jpoA3 ASP 39 HB3 0.04 -0.08 0.13 -0.04 2.70 2.75 2jpoA3 ASP 40 H 0.07 0.15 -0.01 -0.55 8.40 8.07 2jpoA3 ASP 40 HA 0.08 0.14 0.60 -0.75 4.63 4.69 2jpoA3 ASP 40 HB2 0.05 0.13 -0.08 -0.04 2.71 2.77 2jpoA3 ASP 40 HB3 0.05 -0.06 0.09 -0.04 2.70 2.74 2jpoA3 TYR 41 H 0.22 0.37 0.22 -0.55 8.29 8.55 2jpoA3 TYR 41 HA 0.03 0.10 0.70 -0.75 4.56 4.63 2jpoA3 TYR 41 HB2 0.02 0.02 -0.01 -0.04 3.06 3.05 2jpoA3 TYR 41 HB3 0.04 0.17 -0.04 -0.04 2.98 3.11 2jpoA3 TYR 41 HD2 0.09 0.02 -0.22 -0.04 7.15 6.99 2jpoA3 TYR 41 HE2 -0.11 -0.08 -0.17 -0.04 6.85 6.44 2jpoA3 VAL 42 H -0.65 0.16 0.11 -0.55 8.24 7.31 2jpoA3 VAL 42 HA -0.23 0.19 0.91 -0.75 4.13 4.25 2jpoA3 VAL 42 HB -0.19 0.05 0.01 -0.04 2.12 1.95 2jpoA3 VAL 42 HG13 -0.08 0.03 -0.16 -0.04 0.97 0.72 2jpoA3 VAL 42 HG23 -0.23 -0.01 -0.05 -0.04 0.95 0.62 2jpoA3 MET 43 H -0.35 0.20 0.10 -0.55 8.47 7.87 2jpoA3 MET 43 HA -0.09 -0.01 0.47 -0.75 4.52 4.14 2jpoA3 MET 43 HB2 -0.39 0.05 0.09 -0.04 2.15 1.86 2jpoA3 MET 43 HB3 -0.23 -0.04 -0.12 -0.04 2.03 1.59 2jpoA3 MET 43 HG2 -0.20 -0.02 -0.07 -0.04 2.63 2.29 2jpoA3 MET 43 HG3 -0.89 0.08 -0.04 -0.04 2.56 1.67 2jpoA3 MET 43 HE3 -0.99 0.02 -0.03 -0.04 2.10 1.06 2jpoA3 THR 44 H -0.05 0.06 0.19 -0.55 8.28 7.93 2jpoA3 THR 44 HA -0.10 0.23 0.74 -0.75 4.39 4.51 2jpoA3 THR 44 HB -0.05 0.00 0.03 -0.04 4.32 4.26 2jpoA3 THR 44 HG23 -0.13 0.07 -0.09 -0.04 1.22 1.03 2jpoA3 ASP 45 H -0.02 0.02 0.10 -0.55 8.40 7.95 2jpoA3 ASP 45 HA -0.03 0.18 0.51 -0.75 4.63 4.53 2jpoA3 ASP 45 HB2 -0.00 0.09 0.09 -0.04 2.71 2.85 2jpoA3 ASP 45 HB3 -0.02 -0.12 0.04 -0.04 2.70 2.56 2jpoA3 ARG 46 H -0.03 0.23 0.18 -0.55 8.46 8.29 2jpoA3 ARG 46 HA -0.05 0.14 0.26 -0.75 4.34 3.94 2jpoA3 ARG 46 HB2 -0.02 -0.11 0.04 -0.04 1.90 1.76 2jpoA3 ARG 46 HB3 -0.03 0.12 0.12 -0.04 1.80 1.97 2jpoA3 ARG 46 HG2 -0.02 0.10 0.05 -0.04 1.67 1.76 2jpoA3 ARG 46 HG3 -0.02 -0.11 0.07 -0.04 1.67 1.57 2jpoA3 ARG 46 HD2 -0.01 -0.06 -0.36 -0.04 3.22 2.75 2jpoA3 ARG 46 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 2jpoA3 LEU 47 H -0.02 0.09 -0.26 -0.55 8.37 7.64 2jpoA3 LEU 47 HA -0.01 0.10 0.34 -0.75 4.35 4.03 2jpoA3 LEU 47 HB2 -0.00 -0.05 0.03 -0.04 1.64 1.57 2jpoA3 LEU 47 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 2jpoA3 LEU 47 HG -0.00 -0.06 0.03 -0.04 1.64 1.56 2jpoA3 LEU 47 HD13 0.00 0.03 0.02 -0.04 0.93 0.93 2jpoA3 LEU 47 HD23 0.00 0.03 -0.01 -0.04 0.89 0.88 2jpoA3 ALA 48 H -0.04 0.24 -0.38 -0.55 8.40 7.68 2jpoA3 ALA 48 HA -0.02 0.08 0.39 -0.75 4.34 4.04 2jpoA3 ALA 48 HB3 -0.11 0.05 0.02 -0.04 1.41 1.33 2jpoA3 GLY 49 H -0.06 0.27 -0.31 -0.55 8.43 7.77 2jpoA3 GLY 49 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 2jpoA3 GLY 49 HA3 -0.04 0.25 0.30 -0.51 4.01 4.00 2jpoA3 CYS 50 H -0.01 0.22 -0.24 -0.55 8.50 7.92 2jpoA3 CYS 50 HA 0.01 0.09 0.57 -0.75 4.58 4.49 2jpoA3 CYS 50 HB2 0.01 0.11 0.13 -0.04 2.97 3.18 2jpoA3 CYS 50 HB3 0.01 0.04 0.01 -0.04 2.97 3.00 2jpoA3 ALA 51 H 0.02 0.54 -0.15 -0.55 8.40 8.26 2jpoA3 ALA 51 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2jpoA3 ALA 51 HB3 0.06 0.01 0.04 -0.04 1.41 1.49 2jpoA3 ILE 52 H 0.06 0.49 -0.11 -0.55 8.25 8.13 2jpoA3 ILE 52 HA 0.17 -0.01 0.33 -0.75 4.18 3.92 2jpoA3 ILE 52 HB 0.06 0.08 0.14 -0.04 1.89 2.12 2jpoA3 ILE 52 HG12 0.39 -0.01 -0.01 -0.04 1.49 1.81 2jpoA3 ILE 52 HG13 0.09 0.14 0.04 -0.04 1.21 1.43 2jpoA3 ILE 52 HG23 0.16 -0.00 -0.16 -0.04 0.93 0.90 2jpoA3 ILE 52 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.64 2jpoA3 ASN 53 H 0.04 0.66 -0.07 -0.55 8.53 8.62 2jpoA3 ASN 53 HA 0.04 -0.02 0.32 -0.75 4.76 4.35 2jpoA3 ASN 53 HB2 0.02 -0.05 0.15 -0.04 2.88 2.96 2jpoA3 ASN 53 HB3 0.03 0.11 0.21 -0.04 2.79 3.10 2jpoA3 ASN 53 HD21 0.01 0.60 0.05 -0.04 7.03 7.64 2jpoA3 ASN 53 HD22 0.01 -0.17 -0.06 -0.04 7.74 7.48 2jpoA3 CYS 54 H 0.04 0.47 -0.37 -0.55 8.50 8.09 2jpoA3 CYS 54 HA 0.02 0.05 0.61 -0.75 4.58 4.50 2jpoA3 CYS 54 HB2 0.02 -0.01 0.07 -0.04 2.97 3.01 2jpoA3 CYS 54 HB3 0.04 0.16 0.20 -0.04 2.97 3.33 2jpoA3 LEU 55 H 0.06 0.66 0.02 -0.55 8.37 8.56 2jpoA3 LEU 55 HA 0.02 -0.02 0.41 -0.75 4.35 4.00 2jpoA3 LEU 55 HB2 0.10 0.16 0.12 -0.04 1.64 1.98 2jpoA3 LEU 55 HB3 0.06 -0.09 -0.01 -0.04 1.64 1.56 2jpoA3 LEU 55 HG 0.09 0.14 -0.03 -0.04 1.64 1.79 2jpoA3 LEU 55 HD13 0.18 -0.03 -0.17 -0.04 0.93 0.86 2jpoA3 LEU 55 HD23 0.10 -0.02 -0.21 -0.04 0.89 0.72 2jpoA3 ALA 56 H 0.03 0.44 -0.42 -0.55 8.40 7.91 2jpoA3 ALA 56 HA -0.02 -0.04 0.27 -0.75 4.34 3.80 2jpoA3 ALA 56 HB3 0.03 0.10 0.08 -0.04 1.41 1.58 2jpoA3 THR 57 H 0.01 0.34 -0.27 -0.55 8.28 7.81 2jpoA3 THR 57 HA 0.01 0.12 0.71 -0.75 4.39 4.47 2jpoA3 THR 57 HB 0.00 -0.06 0.13 -0.04 4.32 4.35 2jpoA3 THR 57 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 2jpoA3 LYS 58 H -0.03 0.48 -0.56 -0.55 8.42 7.75 2jpoA3 LYS 58 HA -0.03 0.13 0.40 -0.75 4.32 4.07 2jpoA3 LYS 58 HB2 -0.02 0.17 0.16 -0.04 1.87 2.14 2jpoA3 LYS 58 HB3 -0.04 -0.17 0.19 -0.04 1.79 1.73 2jpoA3 LYS 58 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2jpoA3 LYS 58 HG3 -0.01 0.00 -0.21 -0.04 1.46 1.20 2jpoA3 LYS 58 HD2 0.01 0.15 -0.09 -0.04 1.69 1.72 2jpoA3 LYS 58 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 2jpoA3 LYS 58 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 2jpoA3 LYS 58 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2jpoA3 LEU 59 H -0.07 0.39 -0.64 -0.55 8.37 7.51 2jpoA3 LEU 59 HA -0.24 -0.00 0.32 -0.75 4.35 3.68 2jpoA3 LEU 59 HB2 -0.13 0.06 -0.12 -0.04 1.64 1.41 2jpoA3 LEU 59 HB3 -0.28 0.03 -0.15 -0.04 1.64 1.20 2jpoA3 LEU 59 HG -0.07 0.22 -0.17 -0.04 1.64 1.58 2jpoA3 LEU 59 HD13 -0.08 -0.01 -0.38 -0.04 0.93 0.42 2jpoA3 LEU 59 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.48 2jpoA3 ASP 60 H -0.08 0.09 -0.58 -0.55 8.40 7.29 2jpoA3 ASP 60 HA -0.09 0.21 0.44 -0.75 4.63 4.43 2jpoA3 ASP 60 HB2 -0.02 0.03 0.02 -0.04 2.71 2.69 2jpoA3 ASP 60 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2jpoA3 VAL 61 H -0.09 0.33 -0.34 -0.55 8.24 7.60 2jpoA3 VAL 61 HA -0.05 0.16 0.70 -0.75 4.13 4.20 2jpoA3 VAL 61 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 2jpoA3 VAL 61 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.89 2jpoA3 VAL 61 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2jpoA3 VAL 62 H -0.16 0.62 0.14 -0.55 8.24 8.29 2jpoA3 VAL 62 HA -0.22 0.01 0.15 -0.75 4.13 3.31 2jpoA3 VAL 62 HB -0.36 0.04 0.05 -0.04 2.12 1.81 2jpoA3 VAL 62 HG13 -0.39 0.07 -0.04 -0.04 0.97 0.57 2jpoA3 VAL 62 HG23 -1.42 -0.04 -0.11 -0.04 0.95 -0.65 2jpoA3 ASP 63 H -0.23 0.27 -0.30 -0.55 8.40 7.60 2jpoA3 ASP 63 HA -0.07 0.15 0.86 -0.75 4.63 4.82 2jpoA3 ASP 63 HB2 -0.34 -0.00 -0.04 -0.04 2.71 2.29 2jpoA3 ASP 63 HB3 -0.32 0.22 0.26 -0.04 2.70 2.81 2jpoA3 PRO 64 HA -0.04 0.21 0.32 -0.51 4.44 4.43 2jpoA3 PRO 64 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 2jpoA3 PRO 64 HB3 -0.02 0.15 0.08 -0.04 2.02 2.18 2jpoA3 PRO 64 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.99 2jpoA3 PRO 64 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2jpoA3 PRO 64 HD2 -0.03 0.08 0.10 -0.04 3.68 3.79 2jpoA3 PRO 64 HD3 -0.07 0.32 -0.58 -0.04 3.65 3.28 2jpoA3 ASP 65 H 0.01 0.01 -0.42 -0.55 8.40 7.45 2jpoA3 ASP 65 HA 0.02 0.09 0.38 -0.75 4.63 4.37 2jpoA3 ASP 65 HB2 0.07 -0.08 0.01 -0.04 2.71 2.66 2jpoA3 ASP 65 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 2jpoA3 GLY 66 H -0.03 0.30 -0.32 -0.55 8.43 7.84 2jpoA3 GLY 66 HA2 -0.03 0.08 0.20 -0.51 4.01 3.75 2jpoA3 GLY 66 HA3 0.06 0.12 0.35 -0.51 4.01 4.02 2jpoA3 ASN 67 H -0.07 -0.06 0.01 -0.55 8.53 7.87 2jpoA3 ASN 67 HA 0.14 0.21 0.53 -0.75 4.76 4.89 2jpoA3 ASN 67 HB2 0.33 -0.10 -0.09 -0.04 2.88 2.99 2jpoA3 ASN 67 HB3 0.19 0.07 -0.62 -0.04 2.79 2.39 2jpoA3 ASN 67 HD21 0.10 0.08 -0.52 -0.04 7.03 6.65 2jpoA3 ASN 67 HD22 0.06 0.13 -0.31 -0.04 7.74 7.58 2jpoA3 LEU 68 H -0.25 -0.02 0.10 -0.55 8.37 7.65 2jpoA3 LEU 68 HA -0.27 0.12 0.67 -0.75 4.35 4.11 2jpoA3 LEU 68 HB2 -0.79 -0.08 0.16 -0.04 1.64 0.89 2jpoA3 LEU 68 HB3 -0.50 0.04 0.00 -0.04 1.64 1.15 2jpoA3 LEU 68 HG -1.13 -0.09 0.03 -0.04 1.64 0.41 2jpoA3 LEU 68 HD13 -0.97 -0.01 -0.01 -0.04 0.93 -0.11 2jpoA3 LEU 68 HD23 -0.27 0.07 -0.09 -0.04 0.89 0.56 2jpoA3 HIS 69 H -0.15 0.55 0.27 -0.55 8.41 8.53 2jpoA3 HIS 69 HA -0.17 0.10 0.41 -0.75 4.63 4.22 2jpoA3 HIS 69 HB2 -0.28 0.02 -0.04 -0.04 3.26 2.92 2jpoA3 HIS 69 HB3 -0.51 -0.05 0.11 -0.04 3.20 2.70 2jpoA3 HIS 69 HD2 -0.06 0.04 -0.27 -0.04 6.97 6.63 2jpoA3 HIS 69 HE1 -0.03 -0.03 -0.13 -0.04 7.75 7.52 2jpoA3 HIS 70 H -0.49 0.13 0.10 -0.55 8.41 7.60 2jpoA3 HIS 70 HA 0.02 0.16 0.61 -0.75 4.63 4.66 2jpoA3 HIS 70 HB2 0.03 0.10 0.06 -0.04 3.26 3.41 2jpoA3 HIS 70 HB3 0.02 0.05 0.13 -0.04 3.20 3.36 2jpoA3 HIS 70 HD2 0.03 0.04 -0.10 -0.04 6.97 6.90 2jpoA3 HIS 70 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 2jpoA3 GLY 71 H 0.10 0.81 0.31 -0.55 8.43 9.10 2jpoA3 GLY 71 HA2 0.10 0.02 0.20 -0.51 4.01 3.82 2jpoA3 GLY 71 HA3 0.11 0.03 0.43 -0.51 4.01 4.07 2jpoA3 ASN 72 H -0.00 0.46 -0.36 -0.55 8.53 8.08 2jpoA3 ASN 72 HA 0.03 0.04 0.65 -0.75 4.76 4.72 2jpoA3 ASN 72 HB2 -0.03 0.26 -0.39 -0.04 2.88 2.68 2jpoA3 ASN 72 HB3 0.02 -0.07 0.03 -0.04 2.79 2.73 2jpoA3 ASN 72 HD21 0.03 0.10 -0.02 -0.04 7.03 7.10 2jpoA3 ASN 72 HD22 0.07 -0.07 0.03 -0.04 7.74 7.72 2jpoA3 ALA 73 H 0.04 0.23 -0.02 -0.55 8.40 8.11 2jpoA3 ALA 73 HA 0.03 0.14 0.69 -0.75 4.34 4.44 2jpoA3 ALA 73 HB3 0.11 0.03 -0.03 -0.04 1.41 1.48 2jpoA3 LYS 74 H 0.07 0.14 -0.45 -0.55 8.42 7.63 2jpoA3 LYS 74 HA 0.09 0.04 0.03 -0.75 4.32 3.73 2jpoA3 LYS 74 HB2 0.05 0.06 0.07 -0.04 1.87 2.00 2jpoA3 LYS 74 HB3 0.05 0.07 0.03 -0.04 1.79 1.91 2jpoA3 LYS 74 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 2jpoA3 LYS 74 HG3 0.05 -0.07 -0.07 -0.04 1.46 1.33 2jpoA3 LYS 74 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2jpoA3 LYS 74 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 2jpoA3 LYS 74 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2jpoA3 LYS 74 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jpoA3 ASP 75 H 0.10 0.23 -0.02 -0.55 8.40 8.17 2jpoA3 ASP 75 HA 0.08 0.05 0.29 -0.75 4.63 4.29 2jpoA3 ASP 75 HB2 0.15 0.31 0.10 -0.04 2.71 3.24 2jpoA3 ASP 75 HB3 0.10 0.04 0.05 -0.04 2.70 2.85 2jpoA3 PHE 76 H 0.22 0.09 -0.88 -0.55 8.34 7.21 2jpoA3 PHE 76 HA 0.06 0.07 0.39 -0.75 4.62 4.38 2jpoA3 PHE 76 HB2 -0.05 -0.00 -0.38 -0.04 3.15 2.68 2jpoA3 PHE 76 HB3 -0.03 0.13 -0.03 -0.04 3.06 3.09 2jpoA3 PHE 76 HD2 -0.06 -0.02 -0.07 -0.04 7.28 7.08 2jpoA3 PHE 76 HE2 -0.12 0.08 -0.08 -0.04 7.38 7.23 2jpoA3 PHE 76 HZ -0.15 0.01 -0.04 -0.04 7.32 7.10 2jpoA3 ALA 77 H 0.20 0.72 0.00 -0.55 8.40 8.78 2jpoA3 ALA 77 HA -0.02 -0.05 0.23 -0.75 4.34 3.74 2jpoA3 ALA 77 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 2jpoA3 MET 78 H 0.08 0.67 -0.25 -0.55 8.47 8.42 2jpoA3 MET 78 HA 0.02 0.21 0.43 -0.75 4.52 4.44 2jpoA3 MET 78 HB2 0.05 0.10 0.03 -0.04 2.15 2.29 2jpoA3 MET 78 HB3 0.02 -0.02 -0.00 -0.04 2.03 2.00 2jpoA3 MET 78 HG2 0.03 -0.09 -0.08 -0.04 2.63 2.45 2jpoA3 MET 78 HG3 0.05 -0.01 -0.28 -0.04 2.56 2.27 2jpoA3 MET 78 HE3 0.02 -0.04 -0.08 -0.04 2.10 1.97 2jpoA3 LYS 79 H 0.05 0.40 -0.40 -0.55 8.42 7.91 2jpoA3 LYS 79 HA -0.03 0.10 0.68 -0.75 4.32 4.32 2jpoA3 LYS 79 HB2 0.03 0.12 0.13 -0.04 1.87 2.10 2jpoA3 LYS 79 HB3 -0.08 -0.06 0.10 -0.04 1.79 1.70 2jpoA3 LYS 79 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 2jpoA3 LYS 79 HG3 0.02 -0.04 0.00 -0.04 1.46 1.41 2jpoA3 LYS 79 HD2 -0.04 -0.01 0.06 -0.04 1.69 1.66 2jpoA3 LYS 79 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 2jpoA3 LYS 79 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jpoA3 LYS 79 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2jpoA3 HIS 80 H 0.04 0.31 -0.36 -0.55 8.41 7.86 2jpoA3 HIS 80 HA -0.11 0.16 0.83 -0.75 4.63 4.76 2jpoA3 HIS 80 HB2 -0.21 -0.00 0.03 -0.04 3.26 3.04 2jpoA3 HIS 80 HB3 -0.13 -0.08 -0.08 -0.04 3.20 2.87 2jpoA3 HIS 80 HD2 -0.15 -0.03 -0.01 -0.04 6.97 6.74 2jpoA3 HIS 80 HE1 -0.48 -0.04 -0.07 -0.04 7.75 7.11 2jpoA3 GLY 81 H 0.05 0.46 0.15 -0.55 8.43 8.54 2jpoA3 GLY 81 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2jpoA3 GLY 81 HA3 0.03 0.09 0.54 -0.51 4.01 4.16 2jpoA3 ALA 82 H 0.01 0.43 0.24 -0.55 8.40 8.53 2jpoA3 ALA 82 HA -0.09 0.08 0.31 -0.75 4.34 3.88 2jpoA3 ALA 82 HB3 0.09 0.01 -0.07 -0.04 1.41 1.40 2jpoA3 ASP 83 H -0.07 0.05 0.15 -0.55 8.40 7.98 2jpoA3 ASP 83 HA -0.02 0.30 0.76 -0.75 4.63 4.92 2jpoA3 ASP 83 HB2 -0.07 -0.15 0.05 -0.04 2.71 2.50 2jpoA3 ASP 83 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.75 2jpoA3 GLU 84 H -0.00 0.26 0.14 -0.55 8.60 8.45 2jpoA3 GLU 84 HA 0.02 0.08 0.38 -0.75 4.29 4.01 2jpoA3 GLU 84 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2jpoA3 GLU 84 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2jpoA3 GLU 84 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2jpoA3 GLU 84 HG3 0.00 -0.03 0.13 -0.04 2.34 2.40 2jpoA3 THR 85 H -0.02 0.05 -0.30 -0.55 8.28 7.47 2jpoA3 THR 85 HA 0.01 0.15 0.49 -0.75 4.39 4.28 2jpoA3 THR 85 HB -0.06 -0.11 0.10 -0.04 4.32 4.22 2jpoA3 THR 85 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2jpoA3 MET 86 H -0.05 0.03 -0.05 -0.55 8.47 7.85 2jpoA3 MET 86 HA 0.14 0.12 0.26 -0.75 4.52 4.28 2jpoA3 MET 86 HB2 -0.07 -0.19 0.18 -0.04 2.15 2.02 2jpoA3 MET 86 HB3 -0.09 0.10 0.07 -0.04 2.03 2.07 2jpoA3 MET 86 HG2 -0.82 0.12 0.04 -0.04 2.63 1.92 2jpoA3 MET 86 HG3 -0.27 -0.09 0.08 -0.04 2.56 2.23 2jpoA3 MET 86 HE3 -0.98 0.04 0.06 -0.04 2.10 1.18 2jpoA3 ALA 87 H 0.06 0.64 -0.22 -0.55 8.40 8.34 2jpoA3 ALA 87 HA 0.14 0.02 0.51 -0.75 4.34 4.26 2jpoA3 ALA 87 HB3 0.07 0.01 -0.06 -0.04 1.41 1.38 2jpoA3 GLN 88 H 0.05 0.48 -0.21 -0.55 8.47 8.24 2jpoA3 GLN 88 HA 0.01 -0.02 0.38 -0.75 4.36 3.98 2jpoA3 GLN 88 HB2 0.02 0.25 0.31 -0.04 2.15 2.69 2jpoA3 GLN 88 HB3 0.03 0.01 0.01 -0.04 2.02 2.02 2jpoA3 GLN 88 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.38 2jpoA3 GLN 88 HG3 0.01 -0.00 0.04 -0.04 2.39 2.39 2jpoA3 GLN 88 HE21 -0.03 -0.13 0.13 -0.04 6.97 6.90 2jpoA3 GLN 88 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2jpoA3 GLN 89 H 0.10 0.66 -0.07 -0.55 8.47 8.61 2jpoA3 GLN 89 HA 0.07 0.04 0.46 -0.75 4.36 4.18 2jpoA3 GLN 89 HB2 0.38 0.12 0.15 -0.04 2.15 2.75 2jpoA3 GLN 89 HB3 0.22 0.02 0.02 -0.04 2.02 2.24 2jpoA3 GLN 89 HG2 0.12 -0.00 0.00 -0.04 2.40 2.49 2jpoA3 GLN 89 HG3 0.14 0.02 -0.19 -0.04 2.39 2.32 2jpoA3 GLN 89 HE21 0.20 -0.00 0.03 -0.04 6.97 7.15 2jpoA3 GLN 89 HE22 0.32 0.12 0.05 -0.04 7.69 8.15 2jpoA3 LEU 90 H 0.17 0.47 -0.16 -0.55 8.37 8.31 2jpoA3 LEU 90 HA -0.06 0.05 0.37 -0.75 4.35 3.97 2jpoA3 LEU 90 HB2 0.21 0.04 0.12 -0.04 1.64 1.98 2jpoA3 LEU 90 HB3 0.43 -0.03 0.05 -0.04 1.64 2.05 2jpoA3 LEU 90 HG 0.32 0.29 0.12 -0.04 1.64 2.33 2jpoA3 LEU 90 HD13 0.23 -0.03 -0.09 -0.04 0.93 1.00 2jpoA3 LEU 90 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2jpoA3 VAL 91 H 0.05 0.53 -0.16 -0.55 8.24 8.11 2jpoA3 VAL 91 HA -0.04 -0.00 0.50 -0.75 4.13 3.83 2jpoA3 VAL 91 HB -0.04 0.08 0.16 -0.04 2.12 2.27 2jpoA3 VAL 91 HG13 -0.35 0.01 -0.09 -0.04 0.97 0.50 2jpoA3 VAL 91 HG23 -0.08 -0.02 -0.01 -0.04 0.95 0.80 2jpoA3 ASP 92 H -0.03 0.75 -0.06 -0.55 8.40 8.51 2jpoA3 ASP 92 HA 0.01 -0.00 0.46 -0.75 4.63 4.34 2jpoA3 ASP 92 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 2jpoA3 ASP 92 HB3 -0.01 0.16 0.19 -0.04 2.70 3.00 2jpoA3 ILE 93 H -0.10 0.59 -0.13 -0.55 8.25 8.05 2jpoA3 ILE 93 HA -0.17 0.03 0.30 -0.75 4.18 3.59 2jpoA3 ILE 93 HB -0.76 0.11 0.16 -0.04 1.89 1.37 2jpoA3 ILE 93 HG12 -0.18 0.15 0.03 -0.04 1.49 1.44 2jpoA3 ILE 93 HG13 -0.38 -0.09 -0.11 -0.04 1.21 0.59 2jpoA3 ILE 93 HG23 -1.00 -0.01 -0.07 -0.04 0.93 -0.20 2jpoA3 ILE 93 HD13 -0.23 -0.01 -0.14 -0.04 0.88 0.46 2jpoA3 ILE 94 H -0.00 0.52 -0.15 -0.55 8.25 8.06 2jpoA3 ILE 94 HA 0.18 0.04 0.57 -0.75 4.18 4.21 2jpoA3 ILE 94 HB 0.46 0.02 0.05 -0.04 1.89 2.37 2jpoA3 ILE 94 HG12 0.22 0.05 0.01 -0.04 1.49 1.73 2jpoA3 ILE 94 HG13 0.20 -0.05 0.02 -0.04 1.21 1.33 2jpoA3 ILE 94 HG23 0.22 0.03 0.10 -0.04 0.93 1.24 2jpoA3 ILE 94 HD13 0.30 -0.00 -0.07 -0.04 0.88 1.07 2jpoA3 HIS 95 H 0.18 0.72 -0.02 -0.55 8.41 8.74 2jpoA3 HIS 95 HA 0.04 0.01 0.45 -0.75 4.63 4.36 2jpoA3 HIS 95 HB2 0.02 0.10 0.13 -0.04 3.26 3.47 2jpoA3 HIS 95 HB3 0.02 -0.05 0.09 -0.04 3.20 3.21 2jpoA3 HIS 95 HD2 0.06 -0.08 -0.05 -0.04 6.97 6.86 2jpoA3 HIS 95 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2jpoA3 GLY 96 H 0.07 0.28 -0.62 -0.55 8.43 7.61 2jpoA3 GLY 96 HA2 0.03 0.08 0.78 -0.51 4.01 4.39 2jpoA3 GLY 96 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 2jpoA3 CYS 97 H 0.02 0.64 0.12 -0.55 8.50 8.74 2jpoA3 CYS 97 HA 0.02 0.05 0.44 -0.75 4.58 4.33 2jpoA3 CYS 97 HB2 0.09 0.06 0.24 -0.04 2.97 3.32 2jpoA3 CYS 97 HB3 0.08 -0.02 0.11 -0.04 2.97 3.10 2jpoA3 GLU 98 H 0.07 0.72 -0.04 -0.55 8.60 8.80 2jpoA3 GLU 98 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 2jpoA3 GLU 98 HB2 0.02 -0.05 0.05 -0.04 2.09 2.08 2jpoA3 GLU 98 HB3 0.07 0.09 0.10 -0.04 1.99 2.21 2jpoA3 GLU 98 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2jpoA3 GLU 98 HG3 -0.02 0.02 -0.15 -0.04 2.34 2.15 2jpoA3 LYS 99 H 0.01 0.16 -0.40 -0.55 8.42 7.63 2jpoA3 LYS 99 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2jpoA3 LYS 99 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.84 2jpoA3 LYS 99 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 2jpoA3 LYS 99 HG2 0.01 0.06 0.20 -0.04 1.46 1.69 2jpoA3 LYS 99 HG3 0.01 0.02 0.15 -0.04 1.46 1.60 2jpoA3 LYS 99 HD2 0.01 -0.02 0.08 -0.04 1.69 1.71 2jpoA3 LYS 99 HD3 0.00 0.06 -0.27 -0.04 1.68 1.42 2jpoA3 LYS 99 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jpoA3 LYS 99 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 2jpoA3 SER 100 H 0.01 0.53 -0.10 -0.55 8.46 8.35 2jpoA3 SER 100 HA -0.00 0.02 0.33 -0.75 4.49 4.09 2jpoA3 SER 100 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2jpoA3 SER 100 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.86 2jpoA3 ALA 101 H 0.01 0.20 -0.62 -0.55 8.40 7.44 2jpoA3 ALA 101 HA -0.00 -0.09 0.31 -0.75 4.34 3.81 2jpoA3 ALA 101 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2jpoA3 PRO 102 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2jpoA3 PRO 102 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 2jpoA3 PRO 102 HB3 -0.02 0.02 0.11 -0.04 2.02 2.10 2jpoA3 PRO 102 HG2 -0.02 -0.06 0.00 -0.04 2.03 1.91 2jpoA3 PRO 102 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 2jpoA3 PRO 102 HD2 -0.01 0.04 0.19 -0.04 3.68 3.85 2jpoA3 PRO 102 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2jpoA3 PRO 103 HA -0.01 0.18 0.61 -0.51 4.44 4.72 2jpoA3 PRO 103 HB2 -0.01 -0.03 0.14 -0.04 2.28 2.35 2jpoA3 PRO 103 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2jpoA3 PRO 103 HG2 -0.01 -0.02 0.17 -0.04 2.03 2.13 2jpoA3 PRO 103 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 2jpoA3 PRO 103 HD2 -0.01 0.04 0.16 -0.04 3.68 3.82 2jpoA3 PRO 103 HD3 -0.01 0.18 0.19 -0.04 3.65 3.96 2jpoA3 ASN 104 H -0.01 0.71 0.17 -0.55 8.53 8.85 2jpoA3 ASN 104 HA -0.01 0.09 0.55 -0.75 4.76 4.64 2jpoA3 ASN 104 HB2 -0.01 -0.11 -0.01 -0.04 2.88 2.71 2jpoA3 ASN 104 HB3 -0.02 0.10 -0.22 -0.04 2.79 2.61 2jpoA3 ASN 104 HD21 -0.02 -0.07 -0.22 -0.04 7.03 6.68 2jpoA3 ASN 104 HD22 -0.02 0.06 -0.20 -0.04 7.74 7.53 2jpoA3 ASP 105 H -0.01 0.22 0.05 -0.55 8.40 8.12 2jpoA3 ASP 105 HA -0.01 0.11 0.65 -0.75 4.63 4.63 2jpoA3 ASP 105 HB2 -0.00 0.21 0.13 -0.04 2.71 3.00 2jpoA3 ASP 105 HB3 -0.01 -0.03 -0.09 -0.04 2.70 2.54 2jpoA3 ASP 106 H -0.00 0.33 0.21 -0.55 8.40 8.38 2jpoA3 ASP 106 HA -0.00 0.25 0.62 -0.75 4.63 4.74 2jpoA3 ASP 106 HB2 -0.01 0.18 -0.08 -0.04 2.71 2.76 2jpoA3 ASP 106 HB3 -0.01 -0.42 0.04 -0.04 2.70 2.28 2jpoA3 LYS 107 H -0.00 0.15 0.17 -0.55 8.42 8.18 2jpoA3 LYS 107 HA 0.01 0.28 0.89 -0.75 4.32 4.74 2jpoA3 LYS 107 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2jpoA3 LYS 107 HB3 0.01 0.07 0.11 -0.04 1.79 1.93 2jpoA3 LYS 107 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.30 2jpoA3 LYS 107 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2jpoA3 LYS 107 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2jpoA3 LYS 107 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 2jpoA3 LYS 107 HE2 0.01 -0.08 0.16 -0.04 2.99 3.04 2jpoA3 LYS 107 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2jpoA3 CYS 108 H -0.01 -0.19 -0.09 -0.55 8.50 7.66 2jpoA3 CYS 108 HA -0.00 0.35 0.62 -0.75 4.58 4.80 2jpoA3 CYS 108 HB2 -0.01 -0.11 0.06 -0.04 2.97 2.87 2jpoA3 CYS 108 HB3 -0.01 0.19 -0.03 -0.04 2.97 3.07 2jpoA3 MET 109 H -0.02 0.08 0.10 -0.55 8.47 8.09 2jpoA3 MET 109 HA -0.04 0.13 0.36 -0.75 4.52 4.22 2jpoA3 MET 109 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 2jpoA3 MET 109 HB3 -0.02 -0.03 -0.02 -0.04 2.03 1.93 2jpoA3 MET 109 HG2 -0.02 0.07 -0.08 -0.04 2.63 2.55 2jpoA3 MET 109 HG3 -0.03 0.03 -0.21 -0.04 2.56 2.31 2jpoA3 MET 109 HE3 -0.05 -0.00 -0.06 -0.04 2.10 1.95 2jpoA3 LYS 110 H -0.01 0.01 -0.23 -0.55 8.42 7.64 2jpoA3 LYS 110 HA -0.01 0.13 -0.05 -0.75 4.32 3.63 2jpoA3 LYS 110 HB2 -0.01 -0.11 -0.05 -0.04 1.87 1.67 2jpoA3 LYS 110 HB3 -0.00 0.13 0.09 -0.04 1.79 1.97 2jpoA3 LYS 110 HG2 0.00 0.06 0.08 -0.04 1.46 1.55 2jpoA3 LYS 110 HG3 0.01 0.02 -0.12 -0.04 1.46 1.32 2jpoA3 LYS 110 HD2 0.00 -0.09 0.08 -0.04 1.69 1.64 2jpoA3 LYS 110 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.52 2jpoA3 LYS 110 HE2 -0.00 0.23 0.12 -0.04 2.99 3.29 2jpoA3 LYS 110 HE3 -0.00 0.06 0.21 -0.04 2.99 3.21 2jpoA3 THR 111 H -0.00 -0.01 -0.49 -0.55 8.28 7.23 2jpoA3 THR 111 HA 0.02 0.09 0.35 -0.75 4.39 4.10 2jpoA3 THR 111 HB -0.00 0.06 -0.18 -0.04 4.32 4.16 2jpoA3 THR 111 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 2jpoA3 ILE 112 H -0.05 0.36 -0.35 -0.55 8.25 7.66 2jpoA3 ILE 112 HA -0.16 0.02 0.51 -0.75 4.18 3.79 2jpoA3 ILE 112 HB -0.08 0.16 0.16 -0.04 1.89 2.08 2jpoA3 ILE 112 HG12 -0.22 -0.04 -0.09 -0.04 1.49 1.10 2jpoA3 ILE 112 HG13 -0.12 -0.02 -0.02 -0.04 1.21 1.01 2jpoA3 ILE 112 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.53 2jpoA3 ILE 112 HD13 -0.08 -0.08 -0.16 -0.04 0.88 0.52 2jpoA3 ASP 113 H -0.05 0.38 -0.09 -0.55 8.40 8.09 2jpoA3 ASP 113 HA -0.05 0.01 0.32 -0.75 4.63 4.16 2jpoA3 ASP 113 HB2 -0.02 0.11 0.18 -0.04 2.71 2.95 2jpoA3 ASP 113 HB3 -0.02 0.06 0.07 -0.04 2.70 2.77 2jpoA3 VAL 114 H 0.01 0.61 -0.05 -0.55 8.24 8.26 2jpoA3 VAL 114 HA 0.06 0.10 0.30 -0.75 4.13 3.83 2jpoA3 VAL 114 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 2jpoA3 VAL 114 HG13 0.10 -0.04 -0.15 -0.04 0.97 0.85 2jpoA3 VAL 114 HG23 0.03 0.09 -0.02 -0.04 0.95 1.01 2jpoA3 ALA 115 H 0.04 0.55 -0.22 -0.55 8.40 8.22 2jpoA3 ALA 115 HA 0.19 0.00 0.41 -0.75 4.34 4.19 2jpoA3 ALA 115 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2jpoA3 MET 116 H -0.02 0.72 -0.05 -0.55 8.47 8.58 2jpoA3 MET 116 HA 0.16 0.05 0.60 -0.75 4.52 4.58 2jpoA3 MET 116 HB2 -0.04 -0.06 0.11 -0.04 2.15 2.12 2jpoA3 MET 116 HB3 -0.16 -0.08 0.14 -0.04 2.03 1.89 2jpoA3 MET 116 HG2 -0.07 0.08 0.04 -0.04 2.63 2.64 2jpoA3 MET 116 HG3 -0.02 0.10 0.04 -0.04 2.56 2.63 2jpoA3 MET 116 HE3 -0.16 -0.08 -0.02 -0.04 2.10 1.80 2jpoA3 CYS 117 H 0.05 0.62 -0.09 -0.55 8.50 8.53 2jpoA3 CYS 117 HA 0.02 -0.01 0.42 -0.75 4.58 4.25 2jpoA3 CYS 117 HB2 0.02 0.04 0.11 -0.04 2.97 3.10 2jpoA3 CYS 117 HB3 0.06 0.13 0.21 -0.04 2.97 3.33 2jpoA3 PHE 118 H 0.23 0.60 -0.15 -0.55 8.34 8.47 2jpoA3 PHE 118 HA 0.03 -0.01 0.29 -0.75 4.62 4.18 2jpoA3 PHE 118 HB2 0.08 0.08 0.12 -0.04 3.15 3.39 2jpoA3 PHE 118 HB3 0.12 0.18 0.17 -0.04 3.06 3.48 2jpoA3 PHE 118 HD2 0.05 0.02 -0.27 -0.04 7.28 7.04 2jpoA3 PHE 118 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.26 2jpoA3 PHE 118 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.13 2jpoA3 LYS 119 H 0.29 0.42 -0.25 -0.55 8.42 8.33 2jpoA3 LYS 119 HA 0.23 -0.03 0.33 -0.75 4.32 4.10 2jpoA3 LYS 119 HB2 0.21 0.05 0.17 -0.04 1.87 2.26 2jpoA3 LYS 119 HB3 0.15 0.10 0.07 -0.04 1.79 2.07 2jpoA3 LYS 119 HG2 0.09 -0.00 0.06 -0.04 1.46 1.56 2jpoA3 LYS 119 HG3 0.10 -0.03 0.08 -0.04 1.46 1.57 2jpoA3 LYS 119 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2jpoA3 LYS 119 HD3 0.06 -0.05 0.02 -0.04 1.68 1.67 2jpoA3 LYS 119 HE2 -0.17 0.04 0.01 -0.04 2.99 2.83 2jpoA3 LYS 119 HE3 -0.32 0.07 0.01 -0.04 2.99 2.71 2jpoA3 LYS 120 H 0.06 0.40 -0.28 -0.55 8.42 8.05 2jpoA3 LYS 120 HA -0.17 0.02 0.64 -0.75 4.32 4.06 2jpoA3 LYS 120 HB2 -0.05 0.12 0.21 -0.04 1.87 2.11 2jpoA3 LYS 120 HB3 -0.17 -0.05 0.02 -0.04 1.79 1.55 2jpoA3 LYS 120 HG2 -0.11 -0.03 0.01 -0.04 1.46 1.29 2jpoA3 LYS 120 HG3 -0.21 -0.04 0.06 -0.04 1.46 1.22 2jpoA3 LYS 120 HD2 -0.01 0.16 -0.05 -0.04 1.69 1.75 2jpoA3 LYS 120 HD3 -0.04 -0.08 -0.05 -0.04 1.68 1.48 2jpoA3 LYS 120 HE2 0.04 -0.05 -0.26 -0.04 2.99 2.69 2jpoA3 LYS 120 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 2jpoA3 GLU 121 H -0.03 0.65 -0.00 -0.55 8.60 8.68 2jpoA3 GLU 121 HA -0.07 -0.02 0.34 -0.75 4.29 3.79 2jpoA3 GLU 121 HB2 -0.15 0.14 0.14 -0.04 2.09 2.18 2jpoA3 GLU 121 HB3 -0.17 -0.09 0.07 -0.04 1.99 1.76 2jpoA3 GLU 121 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.23 2jpoA3 GLU 121 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2jpoA3 ILE 122 H 0.03 0.41 -0.47 -0.55 8.25 7.67 2jpoA3 ILE 122 HA -0.14 -0.03 0.62 -0.75 4.18 3.88 2jpoA3 ILE 122 HB 0.08 0.27 0.18 -0.04 1.89 2.37 2jpoA3 ILE 122 HG12 -0.03 -0.10 -0.01 -0.04 1.49 1.32 2jpoA3 ILE 122 HG13 0.19 0.25 -0.03 -0.04 1.21 1.57 2jpoA3 ILE 122 HG23 -0.12 -0.01 0.10 -0.04 0.93 0.85 2jpoA3 ILE 122 HD13 0.18 -0.02 -0.02 -0.04 0.88 0.98 2jpoA3 HIS 123 H 0.23 0.60 -0.22 -0.55 8.41 8.48 2jpoA3 HIS 123 HA -0.02 -0.00 0.34 -0.75 4.63 4.19 2jpoA3 HIS 123 HB2 -0.02 0.11 0.11 -0.04 3.26 3.42 2jpoA3 HIS 123 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 2jpoA3 HIS 123 HD2 -0.01 0.10 0.19 -0.04 6.97 7.21 2jpoA3 HIS 123 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 2jpoA3 LYS 124 H 0.02 0.49 -0.48 -0.55 8.42 7.89 2jpoA3 LYS 124 HA 0.04 0.16 0.81 -0.75 4.32 4.57 2jpoA3 LYS 124 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 2jpoA3 LYS 124 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.67 2jpoA3 LYS 124 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.34 2jpoA3 LYS 124 HG3 -0.03 0.23 0.11 -0.04 1.46 1.73 2jpoA3 LYS 124 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.53 2jpoA3 LYS 124 HD3 -0.01 0.01 -0.30 -0.04 1.68 1.33 2jpoA3 LYS 124 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2jpoA3 LYS 124 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2jpoA3 LEU 125 H -0.05 0.39 -0.05 -0.55 8.37 8.11 2jpoA3 LEU 125 HA 0.07 0.05 0.69 -0.75 4.35 4.40 2jpoA3 LEU 125 HB2 -0.35 0.30 0.23 -0.04 1.64 1.78 2jpoA3 LEU 125 HB3 -0.62 -0.14 0.04 -0.04 1.64 0.88 2jpoA3 LEU 125 HG -0.20 0.13 0.05 -0.04 1.64 1.59 2jpoA3 LEU 125 HD13 -0.61 -0.01 0.01 -0.04 0.93 0.27 2jpoA3 LEU 125 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.83 2jpoA3 ASN 126 H 0.01 0.31 -0.15 -0.55 8.53 8.15 2jpoA3 ASN 126 HA 0.06 0.07 0.22 -0.75 4.76 4.35 2jpoA3 ASN 126 HB2 0.15 0.01 0.14 -0.04 2.88 3.14 2jpoA3 ASN 126 HB3 0.08 -0.05 0.10 -0.04 2.79 2.88 2jpoA3 ASN 126 HD21 0.05 0.07 -0.19 -0.04 7.03 6.92 2jpoA3 ASN 126 HD22 0.05 0.16 -0.23 -0.04 7.74 7.69 2jpoA3 TRP 127 H 0.08 0.06 -0.62 -0.55 7.97 6.94 2jpoA3 TRP 127 HA 0.01 0.17 0.65 -0.75 4.62 4.70 2jpoA3 TRP 127 HB2 0.01 -0.06 0.04 -0.04 3.23 3.19 2jpoA3 TRP 127 HB3 0.01 0.05 -0.09 -0.04 3.23 3.16 2jpoA3 TRP 127 HD1 0.01 0.32 -0.13 -0.04 7.22 7.38 2jpoA3 TRP 127 HE1 0.01 -0.01 -0.00 -0.04 10.20 10.16 2jpoA3 TRP 127 HE3 0.02 0.09 -0.31 -0.04 7.59 7.35 2jpoA3 TRP 127 HZ2 0.03 0.02 0.04 -0.04 7.44 7.49 2jpoA3 TRP 127 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.10 2jpoA3 TRP 127 HH2 0.04 -0.05 -0.02 -0.04 7.19 7.12 2jpoA3 VAL 128 H 0.29 0.16 0.02 -0.55 8.24 8.16 2jpoA3 VAL 128 HA -0.14 0.23 0.87 -0.75 4.13 4.33 2jpoA3 VAL 128 HB 0.07 -0.06 0.14 -0.04 2.12 2.23 2jpoA3 VAL 128 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 2jpoA3 VAL 128 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 2jpoA3 PRO 129 HA 0.19 0.05 0.43 -0.51 4.44 4.61 2jpoA3 PRO 129 HB2 -0.10 -0.02 0.00 -0.04 2.28 2.12 2jpoA3 PRO 129 HB3 -0.70 -0.00 0.06 -0.04 2.02 1.34 2jpoA3 PRO 129 HG2 -0.17 0.06 0.01 -0.04 2.03 1.89 2jpoA3 PRO 129 HG3 -0.49 0.04 0.01 -0.04 2.03 1.54 2jpoA3 PRO 129 HD2 -0.33 0.17 0.22 -0.04 3.68 3.70 2jpoA3 PRO 129 HD3 -1.19 0.14 -0.15 -0.04 3.65 2.40 2jpoA3 ASN 130 H 0.14 0.05 0.13 -0.55 8.53 8.30 2jpoA3 ASN 130 HA 0.03 0.19 0.47 -0.75 4.76 4.69 2jpoA3 ASN 130 HB2 0.01 -0.21 0.06 -0.04 2.88 2.70 2jpoA3 ASN 130 HB3 -0.00 -0.10 0.09 -0.04 2.79 2.73 2jpoA3 ASN 130 HD21 0.09 -0.12 -0.08 -0.04 7.03 6.88 2jpoA3 ASN 130 HD22 0.09 0.15 -0.05 -0.04 7.74 7.90 2jpoA3 MET 131 H -0.04 0.19 0.15 -0.55 8.47 8.22 2jpoA3 MET 131 HA -0.14 0.16 0.45 -0.75 4.52 4.23 2jpoA3 MET 131 HB2 -0.10 -0.09 0.18 -0.04 2.15 2.10 2jpoA3 MET 131 HB3 -0.26 0.05 0.01 -0.04 2.03 1.79 2jpoA3 MET 131 HG2 -0.06 -0.00 0.09 -0.04 2.63 2.62 2jpoA3 MET 131 HG3 -0.09 0.04 0.07 -0.04 2.56 2.54 2jpoA3 MET 131 HE3 -0.36 0.01 0.07 -0.04 2.10 1.79 2jpoA3 ASP 132 H -0.10 0.12 -0.12 -0.55 8.40 7.75 2jpoA3 ASP 132 HA 0.03 0.09 0.21 -0.75 4.63 4.20 2jpoA3 ASP 132 HB2 -0.47 -0.05 0.03 -0.04 2.71 2.19 2jpoA3 ASP 132 HB3 -0.63 0.04 -0.01 -0.04 2.70 2.06 2jpoA3 LEU 133 H -0.10 0.06 -0.22 -0.55 8.37 7.57 2jpoA3 LEU 133 HA 0.06 -0.00 0.31 -0.75 4.35 3.96 2jpoA3 LEU 133 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2jpoA3 LEU 133 HB3 0.06 0.10 -0.08 -0.04 1.64 1.68 2jpoA3 LEU 133 HG 0.23 0.04 -0.03 -0.04 1.64 1.83 2jpoA3 LEU 133 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2jpoA3 LEU 133 HD23 0.29 0.02 0.03 -0.04 0.89 1.19 2jpoA3 VAL 134 H -0.09 0.50 -0.25 -0.55 8.24 7.85 2jpoA3 VAL 134 HA -0.35 0.01 0.26 -0.75 4.13 3.29 2jpoA3 VAL 134 HB -0.13 0.12 0.05 -0.04 2.12 2.12 2jpoA3 VAL 134 HG13 -0.33 -0.00 -0.08 -0.04 0.97 0.52 2jpoA3 VAL 134 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2jpoA3 ILE 135 H -0.27 0.52 -0.17 -0.55 8.25 7.78 2jpoA3 ILE 135 HA -0.50 0.07 0.65 -0.75 4.18 3.64 2jpoA3 ILE 135 HB -0.28 0.01 0.11 -0.04 1.89 1.69 2jpoA3 ILE 135 HG12 -3.32 -0.02 0.02 -0.04 1.49 -1.87 2jpoA3 ILE 135 HG13 -1.10 0.11 0.05 -0.04 1.21 0.23 2jpoA3 ILE 135 HG23 -0.38 -0.02 -0.10 -0.04 0.93 0.38 2jpoA3 ILE 135 HD13 -1.35 -0.02 -0.07 -0.04 0.88 -0.60 2jpoA3 GLY 136 H 0.00 0.67 0.06 -0.55 8.43 8.62 2jpoA3 GLY 136 HA2 -0.19 -0.03 0.30 -0.51 4.01 3.58 2jpoA3 GLY 136 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 2jpoA3 GLU 137 H -0.02 0.70 -0.18 -0.55 8.60 8.55 2jpoA3 GLU 137 HA 0.06 -0.08 0.35 -0.75 4.29 3.86 2jpoA3 GLU 137 HB2 0.13 0.01 0.06 -0.04 2.09 2.26 2jpoA3 GLU 137 HB3 0.07 0.11 0.02 -0.04 1.99 2.15 2jpoA3 GLU 137 HG2 0.32 -0.02 -0.25 -0.04 2.34 2.36 2jpoA3 GLU 137 HG3 0.25 0.03 -0.09 -0.04 2.34 2.49 2jpoA3 VAL 138 H -0.07 0.44 -0.31 -0.55 8.24 7.75 2jpoA3 VAL 138 HA 0.09 0.04 0.61 -0.75 4.13 4.11 2jpoA3 VAL 138 HB 0.05 0.20 0.21 -0.04 2.12 2.55 2jpoA3 VAL 138 HG13 0.28 0.00 -0.01 -0.04 0.97 1.21 2jpoA3 VAL 138 HG23 0.15 -0.03 0.02 -0.04 0.95 1.04 2jpoA3 LEU 139 H 0.01 0.43 -0.06 -0.55 8.37 8.20 2jpoA3 LEU 139 HA 0.04 -0.02 0.25 -0.75 4.35 3.86 2jpoA3 LEU 139 HB2 -0.10 0.09 0.02 -0.04 1.64 1.61 2jpoA3 LEU 139 HB3 -0.06 0.03 -0.11 -0.04 1.64 1.46 2jpoA3 LEU 139 HG -0.05 0.05 -0.40 -0.04 1.64 1.20 2jpoA3 LEU 139 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 2jpoA3 LEU 139 HD23 -0.10 0.01 -0.26 -0.04 0.89 0.50 2jpoA3 ALA 140 H -0.02 0.55 -0.27 -0.55 8.40 8.12 2jpoA3 ALA 140 HA 0.00 0.04 0.40 -0.75 4.34 4.03 2jpoA3 ALA 140 HB3 0.02 -0.02 0.02 -0.04 1.41 1.38 2jpoA3 GLU 141 H 0.09 0.48 -0.11 -0.55 8.60 8.51 2jpoA3 GLU 141 HA 0.12 0.01 0.53 -0.75 4.29 4.19 2jpoA3 GLU 141 HB2 0.16 -0.02 0.13 -0.04 2.09 2.32 2jpoA3 GLU 141 HB3 0.13 0.05 0.05 -0.04 1.99 2.18 2jpoA3 GLU 141 HG2 0.24 -0.06 -0.07 -0.04 2.34 2.42 2jpoA3 GLU 141 HG3 0.11 0.01 -0.00 -0.04 2.34 2.42 2jpoA3 VAL 142 H 0.07 0.41 -0.29 -0.55 8.24 7.88 2jpoA3 VAL 142 HA 0.05 0.07 0.36 -0.75 4.13 3.86 2jpoA3 VAL 142 HB 0.06 0.07 -0.07 -0.04 2.12 2.14 2jpoA3 VAL 142 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.89 2jpoA3 VAL 142 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.88