============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -17.087 -11.939 -5.145 -99.200 -91.000 TYR 9 0.840 -10.475 -4.346 2.369 -99.200 -91.000 PHE 17 1.000 0.152 8.227 7.731 -99.200 -91.000 PHE 20 1.000 7.122 4.646 6.183 -99.200 -91.000 HIS 49 0.900 -4.412 -5.912 -15.119 -99.200 -91.000 PHE 50 1.000 -5.758 -9.590 -8.756 -99.200 -91.000 PHE 52 1.000 -3.754 -2.452 -4.375 -99.200 -91.000 PHE 65 1.000 -0.836 -5.516 -8.364 -99.200 -91.000 PHE 97 1.000 7.300 -1.716 -4.535 -99.200 -91.000 PHE 122 1.000 2.304 3.101 8.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2py1A10 GLY 1 HA2 0.03 -0.00 0.17 -0.51 4.01 3.70 2py1A10 GLY 1 HA3 0.05 -0.02 0.12 -0.51 4.01 3.65 2py1A10 SER 2 H 0.08 0.35 0.17 -0.55 8.46 8.50 2py1A10 SER 2 HA 0.06 0.01 0.43 -0.75 4.49 4.23 2py1A10 SER 2 HB2 0.04 0.10 -0.36 -0.04 3.95 3.69 2py1A10 SER 2 HB3 0.08 0.10 -0.08 -0.04 3.93 3.99 2py1A10 MET 3 H 0.09 0.06 0.13 -0.55 8.47 8.20 2py1A10 MET 3 HA 0.23 0.08 0.34 -0.75 4.52 4.42 2py1A10 MET 3 HB2 0.12 0.01 0.09 -0.04 2.15 2.34 2py1A10 MET 3 HB3 0.32 -0.14 0.10 -0.04 2.03 2.27 2py1A10 MET 3 HG2 -0.15 -0.03 0.02 -0.04 2.63 2.43 2py1A10 MET 3 HG3 0.00 0.03 -0.01 -0.04 2.56 2.54 2py1A10 MET 3 HE3 -0.02 0.06 0.02 -0.04 2.10 2.12 2py1A10 SER 4 H 0.44 -0.03 0.05 -0.55 8.46 8.37 2py1A10 SER 4 HA 0.01 -0.09 0.27 -0.75 4.49 3.92 2py1A10 SER 4 HB2 0.14 0.20 -0.32 -0.04 3.95 3.93 2py1A10 SER 4 HB3 0.02 -0.06 0.10 -0.04 3.93 3.95 2py1A10 PHE 5 H -0.06 -0.01 0.10 -0.55 8.34 7.81 2py1A10 PHE 5 HA -0.00 -0.09 0.42 -0.75 4.62 4.20 2py1A10 PHE 5 HB2 0.04 0.13 -0.58 -0.04 3.15 2.70 2py1A10 PHE 5 HB3 0.04 0.09 0.25 -0.04 3.06 3.40 2py1A10 PHE 5 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 2py1A10 PHE 5 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 2py1A10 PHE 5 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 2py1A10 SER 6 H 0.02 -0.05 0.10 -0.55 8.46 7.99 2py1A10 SER 6 HA 0.08 0.07 0.29 -0.75 4.49 4.17 2py1A10 SER 6 HB2 0.01 0.01 0.24 -0.04 3.95 4.17 2py1A10 SER 6 HB3 -0.03 -0.04 0.24 -0.04 3.93 4.06 2py1A10 GLY 7 H 0.10 0.13 0.32 -0.55 8.43 8.43 2py1A10 GLY 7 HA2 0.07 0.11 0.65 -0.51 4.01 4.33 2py1A10 GLY 7 HA3 0.22 0.11 0.30 -0.51 4.01 4.12 2py1A10 LYS 8 H -0.10 0.22 0.20 -0.55 8.42 8.18 2py1A10 LYS 8 HA 0.10 0.27 1.06 -0.75 4.32 5.00 2py1A10 LYS 8 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 2py1A10 LYS 8 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.75 2py1A10 LYS 8 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 2py1A10 LYS 8 HG3 0.01 -0.06 -0.32 -0.04 1.46 1.05 2py1A10 LYS 8 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.58 2py1A10 LYS 8 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2py1A10 LYS 8 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2py1A10 LYS 8 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2py1A10 TYR 9 H 0.20 0.37 0.27 -0.55 8.29 8.58 2py1A10 TYR 9 HA -0.00 0.16 0.90 -0.75 4.56 4.86 2py1A10 TYR 9 HB2 0.00 0.00 0.02 -0.04 3.06 3.05 2py1A10 TYR 9 HB3 0.01 0.01 -0.14 -0.04 2.98 2.81 2py1A10 TYR 9 HD2 0.00 -0.01 -0.45 -0.04 7.15 6.65 2py1A10 TYR 9 HE2 0.02 0.06 -0.31 -0.04 6.85 6.58 2py1A10 GLN 10 H 0.05 0.37 0.22 -0.55 8.47 8.57 2py1A10 GLN 10 HA 0.04 0.22 1.09 -0.75 4.36 4.96 2py1A10 GLN 10 HB2 -0.00 -0.09 -0.01 -0.04 2.15 2.00 2py1A10 GLN 10 HB3 0.00 0.11 0.02 -0.04 2.02 2.11 2py1A10 GLN 10 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 2py1A10 GLN 10 HG3 0.00 -0.05 -0.06 -0.04 2.39 2.25 2py1A10 GLN 10 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2py1A10 GLN 10 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 2py1A10 LEU 11 H 0.01 0.48 0.25 -0.55 8.37 8.56 2py1A10 LEU 11 HA 0.01 -0.04 0.42 -0.75 4.35 3.98 2py1A10 LEU 11 HB2 -0.06 0.00 0.14 -0.04 1.64 1.68 2py1A10 LEU 11 HB3 -0.03 -0.01 0.36 -0.04 1.64 1.91 2py1A10 LEU 11 HG -0.10 -0.02 0.08 -0.04 1.64 1.55 2py1A10 LEU 11 HD13 -0.03 -0.01 0.08 -0.04 0.93 0.92 2py1A10 LEU 11 HD23 -0.07 0.00 -0.32 -0.04 0.89 0.47 2py1A10 GLN 12 H -0.01 0.26 0.35 -0.55 8.47 8.52 2py1A10 GLN 12 HA -0.01 0.22 1.11 -0.75 4.36 4.93 2py1A10 GLN 12 HB2 0.01 -0.01 0.18 -0.04 2.15 2.28 2py1A10 GLN 12 HB3 0.00 0.10 0.28 -0.04 2.02 2.37 2py1A10 GLN 12 HG2 -0.00 -0.05 -0.02 -0.04 2.40 2.29 2py1A10 GLN 12 HG3 -0.01 0.01 -0.17 -0.04 2.39 2.18 2py1A10 GLN 12 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2py1A10 GLN 12 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2py1A10 SER 13 H -0.02 0.28 0.31 -0.55 8.46 8.49 2py1A10 SER 13 HA -0.02 0.22 0.98 -0.75 4.49 4.92 2py1A10 SER 13 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.98 2py1A10 SER 13 HB3 -0.03 0.01 0.01 -0.04 3.93 3.88 2py1A10 GLN 14 H -0.01 0.27 0.26 -0.55 8.47 8.45 2py1A10 GLN 14 HA -0.03 0.23 0.88 -0.75 4.36 4.68 2py1A10 GLN 14 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.09 2py1A10 GLN 14 HB3 0.15 -0.15 -0.03 -0.04 2.02 1.96 2py1A10 GLN 14 HG2 0.26 0.03 0.15 -0.04 2.40 2.81 2py1A10 GLN 14 HG3 -0.03 0.18 -0.07 -0.04 2.39 2.43 2py1A10 GLN 14 HE21 -0.20 0.01 0.01 -0.04 6.97 6.75 2py1A10 GLN 14 HE22 -0.79 0.04 -0.01 -0.04 7.69 6.89 2py1A10 GLU 15 H 0.01 0.41 0.20 -0.55 8.60 8.68 2py1A10 GLU 15 HA 0.06 0.16 1.04 -0.75 4.29 4.79 2py1A10 GLU 15 HB2 -0.08 0.01 -0.06 -0.04 2.09 1.92 2py1A10 GLU 15 HB3 -0.05 0.00 0.13 -0.04 1.99 2.04 2py1A10 GLU 15 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2py1A10 GLU 15 HG3 0.02 -0.04 0.14 -0.04 2.34 2.43 2py1A10 ASN 16 H 0.12 0.20 0.14 -0.55 8.53 8.45 2py1A10 ASN 16 HA 0.13 0.00 0.39 -0.75 4.76 4.53 2py1A10 ASN 16 HB2 0.14 0.15 -0.23 -0.04 2.88 2.89 2py1A10 ASN 16 HB3 0.15 -0.04 0.24 -0.04 2.79 3.09 2py1A10 ASN 16 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 2py1A10 ASN 16 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 2py1A10 PHE 17 H 0.34 0.10 -0.18 -0.55 8.34 8.05 2py1A10 PHE 17 HA -0.01 0.23 0.50 -0.75 4.62 4.59 2py1A10 PHE 17 HB2 0.29 0.03 0.02 -0.04 3.15 3.45 2py1A10 PHE 17 HB3 0.09 -0.05 0.06 -0.04 3.06 3.12 2py1A10 PHE 17 HD2 -0.29 -0.01 -0.06 -0.04 7.28 6.87 2py1A10 PHE 17 HE2 -0.12 0.03 -0.06 -0.04 7.38 7.20 2py1A10 PHE 17 HZ -0.05 0.04 -0.06 -0.04 7.32 7.20 2py1A10 GLU 18 H 0.17 0.08 -0.02 -0.55 8.60 8.29 2py1A10 GLU 18 HA -0.20 0.17 0.46 -0.75 4.29 3.97 2py1A10 GLU 18 HB2 0.02 0.06 0.06 -0.04 2.09 2.18 2py1A10 GLU 18 HB3 0.11 0.04 0.08 -0.04 1.99 2.17 2py1A10 GLU 18 HG2 0.06 -0.16 -0.04 -0.04 2.34 2.16 2py1A10 GLU 18 HG3 0.02 0.04 -0.34 -0.04 2.34 2.02 2py1A10 ALA 19 H 0.06 0.03 -0.52 -0.55 8.40 7.42 2py1A10 ALA 19 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2py1A10 ALA 19 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 2py1A10 PHE 20 H 0.06 0.29 -0.40 -0.55 8.34 7.74 2py1A10 PHE 20 HA -0.10 0.10 0.42 -0.75 4.62 4.29 2py1A10 PHE 20 HB2 -0.29 0.08 0.18 -0.04 3.15 3.09 2py1A10 PHE 20 HB3 -0.48 0.09 0.02 -0.04 3.06 2.64 2py1A10 PHE 20 HD2 -0.16 0.02 -0.03 -0.04 7.28 7.07 2py1A10 PHE 20 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 2py1A10 PHE 20 HZ -0.01 -0.06 -0.17 -0.04 7.32 7.04 2py1A10 MET 21 H -0.14 0.23 -0.52 -0.55 8.47 7.49 2py1A10 MET 21 HA -0.16 0.14 0.59 -0.75 4.52 4.33 2py1A10 MET 21 HB2 -0.19 0.07 0.16 -0.04 2.15 2.14 2py1A10 MET 21 HB3 -0.11 0.01 -0.04 -0.04 2.03 1.85 2py1A10 MET 21 HG2 -0.11 -0.03 -0.03 -0.04 2.63 2.42 2py1A10 MET 21 HG3 -0.16 0.02 -0.02 -0.04 2.56 2.36 2py1A10 MET 21 HE3 -0.07 0.01 -0.08 -0.04 2.10 1.92 2py1A10 LYS 22 H -0.08 0.34 -0.10 -0.55 8.42 8.02 2py1A10 LYS 22 HA -0.06 0.04 0.55 -0.75 4.32 4.10 2py1A10 LYS 22 HB2 -0.03 0.02 0.13 -0.04 1.87 1.94 2py1A10 LYS 22 HB3 -0.04 0.09 0.11 -0.04 1.79 1.91 2py1A10 LYS 22 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 2py1A10 LYS 22 HG3 -0.03 0.02 0.09 -0.04 1.46 1.49 2py1A10 LYS 22 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2py1A10 LYS 22 HD3 -0.03 0.07 0.03 -0.04 1.68 1.71 2py1A10 LYS 22 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2py1A10 LYS 22 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2py1A10 ALA 23 H -0.13 0.28 -0.39 -0.55 8.40 7.62 2py1A10 ALA 23 HA -0.09 0.05 0.42 -0.75 4.34 3.97 2py1A10 ALA 23 HB3 -0.21 0.04 0.11 -0.04 1.41 1.31 2py1A10 ILE 24 H -0.17 0.13 -0.43 -0.55 8.25 7.23 2py1A10 ILE 24 HA -0.12 0.12 0.66 -0.75 4.18 4.09 2py1A10 ILE 24 HB -0.11 -0.02 0.01 -0.04 1.89 1.74 2py1A10 ILE 24 HG12 -0.18 0.01 0.21 -0.04 1.49 1.49 2py1A10 ILE 24 HG13 -0.11 0.12 -0.08 -0.04 1.21 1.11 2py1A10 ILE 24 HG23 -0.22 0.01 -0.06 -0.04 0.93 0.61 2py1A10 ILE 24 HD13 -0.11 -0.04 -0.05 -0.04 0.88 0.65 2py1A10 GLY 25 H -0.09 0.10 -0.23 -0.55 8.43 7.67 2py1A10 GLY 25 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 2py1A10 GLY 25 HA3 -0.05 0.12 0.72 -0.51 4.01 4.30 2py1A10 LEU 26 H -0.07 0.42 0.11 -0.55 8.37 8.28 2py1A10 LEU 26 HA -0.04 0.21 0.82 -0.75 4.35 4.58 2py1A10 LEU 26 HB2 -0.09 0.02 0.10 -0.04 1.64 1.64 2py1A10 LEU 26 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.46 2py1A10 LEU 26 HG -0.07 -0.03 -0.04 -0.04 1.64 1.45 2py1A10 LEU 26 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2py1A10 LEU 26 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 2py1A10 PRO 27 HA -0.02 0.20 0.50 -0.51 4.44 4.61 2py1A10 PRO 27 HB2 -0.01 -0.23 0.13 -0.04 2.28 2.13 2py1A10 PRO 27 HB3 -0.01 0.15 0.13 -0.04 2.02 2.25 2py1A10 PRO 27 HG2 -0.01 -0.12 0.08 -0.04 2.03 1.94 2py1A10 PRO 27 HG3 -0.01 0.17 0.09 -0.04 2.03 2.24 2py1A10 PRO 27 HD2 -0.02 0.05 0.19 -0.04 3.68 3.85 2py1A10 PRO 27 HD3 -0.02 0.36 0.27 -0.04 3.65 4.21 2py1A10 GLU 28 H -0.00 0.21 0.19 -0.55 8.60 8.44 2py1A10 GLU 28 HA 0.00 0.17 0.55 -0.75 4.29 4.26 2py1A10 GLU 28 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2py1A10 GLU 28 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 2py1A10 GLU 28 HG2 0.00 -0.18 0.09 -0.04 2.34 2.21 2py1A10 GLU 28 HG3 0.01 0.04 -0.21 -0.04 2.34 2.13 2py1A10 GLU 29 H 0.00 0.10 -0.01 -0.55 8.60 8.14 2py1A10 GLU 29 HA 0.01 0.14 0.39 -0.75 4.29 4.08 2py1A10 GLU 29 HB2 0.00 -0.02 0.09 -0.04 2.09 2.11 2py1A10 GLU 29 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 2py1A10 GLU 29 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 2py1A10 GLU 29 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 2py1A10 LEU 30 H 0.00 0.08 -0.27 -0.55 8.37 7.64 2py1A10 LEU 30 HA 0.01 0.14 0.45 -0.75 4.35 4.20 2py1A10 LEU 30 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 2py1A10 LEU 30 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 2py1A10 LEU 30 HG -0.00 -0.07 0.00 -0.04 1.64 1.53 2py1A10 LEU 30 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2py1A10 LEU 30 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2py1A10 ILE 31 H 0.00 0.26 -0.39 -0.55 8.25 7.58 2py1A10 ILE 31 HA 0.03 0.07 0.43 -0.75 4.18 3.95 2py1A10 ILE 31 HB 0.00 0.03 0.24 -0.04 1.89 2.12 2py1A10 ILE 31 HG12 -0.09 -0.08 0.02 -0.04 1.49 1.30 2py1A10 ILE 31 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.01 2py1A10 ILE 31 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 2py1A10 ILE 31 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.58 2py1A10 GLN 32 H 0.03 0.87 -0.09 -0.55 8.47 8.74 2py1A10 GLN 32 HA 0.05 0.03 0.48 -0.75 4.36 4.17 2py1A10 GLN 32 HB2 0.03 -0.07 0.07 -0.04 2.15 2.14 2py1A10 GLN 32 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 2py1A10 GLN 32 HG2 0.02 0.02 -0.17 -0.04 2.40 2.23 2py1A10 GLN 32 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.32 2py1A10 GLN 32 HE21 0.01 0.00 -0.05 -0.04 6.97 6.90 2py1A10 GLN 32 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2py1A10 LYS 33 H 0.03 0.41 -0.31 -0.55 8.42 7.99 2py1A10 LYS 33 HA 0.02 0.05 0.42 -0.75 4.32 4.06 2py1A10 LYS 33 HB2 0.02 -0.04 0.09 -0.04 1.87 1.89 2py1A10 LYS 33 HB3 0.02 0.01 0.26 -0.04 1.79 2.03 2py1A10 LYS 33 HG2 0.02 0.01 -0.27 -0.04 1.46 1.18 2py1A10 LYS 33 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 2py1A10 LYS 33 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2py1A10 LYS 33 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2py1A10 LYS 33 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2py1A10 LYS 33 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2py1A10 GLY 34 H 0.06 0.48 -0.28 -0.55 8.43 8.14 2py1A10 GLY 34 HA2 0.05 0.00 0.50 -0.51 4.01 4.05 2py1A10 GLY 34 HA3 0.10 0.05 0.29 -0.51 4.01 3.94 2py1A10 LYS 35 H 0.11 0.59 -0.07 -0.55 8.42 8.50 2py1A10 LYS 35 HA 0.02 0.02 0.34 -0.75 4.32 3.95 2py1A10 LYS 35 HB2 0.15 0.20 0.18 -0.04 1.87 2.36 2py1A10 LYS 35 HB3 0.06 0.03 0.03 -0.04 1.79 1.87 2py1A10 LYS 35 HG2 0.00 0.03 0.03 -0.04 1.46 1.49 2py1A10 LYS 35 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 2py1A10 LYS 35 HD2 0.14 -0.13 -0.01 -0.04 1.69 1.65 2py1A10 LYS 35 HD3 0.11 0.01 -0.03 -0.04 1.68 1.72 2py1A10 LYS 35 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2py1A10 LYS 35 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 2py1A10 ASP 36 H 0.04 0.25 -0.83 -0.55 8.40 7.30 2py1A10 ASP 36 HA 0.01 0.01 0.41 -0.75 4.63 4.30 2py1A10 ASP 36 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2py1A10 ASP 36 HB3 0.02 0.24 0.06 -0.04 2.70 2.98 2py1A10 ILE 37 H 0.02 0.76 -0.58 -0.55 8.25 7.89 2py1A10 ILE 37 HA 0.00 0.07 0.98 -0.75 4.18 4.48 2py1A10 ILE 37 HB 0.02 -0.01 0.22 -0.04 1.89 2.08 2py1A10 ILE 37 HG12 0.01 0.02 -0.14 -0.04 1.49 1.34 2py1A10 ILE 37 HG13 0.02 0.26 -0.09 -0.04 1.21 1.35 2py1A10 ILE 37 HG23 0.01 -0.03 0.00 -0.04 0.93 0.88 2py1A10 ILE 37 HD13 0.02 -0.08 -0.04 -0.04 0.88 0.74 2py1A10 LYS 38 H -0.01 0.11 0.09 -0.55 8.42 8.06 2py1A10 LYS 38 HA -0.04 0.07 0.44 -0.75 4.32 4.03 2py1A10 LYS 38 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2py1A10 LYS 38 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2py1A10 LYS 38 HG2 -0.02 0.07 -0.00 -0.04 1.46 1.46 2py1A10 LYS 38 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2py1A10 LYS 38 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2py1A10 LYS 38 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2py1A10 LYS 38 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2py1A10 LYS 38 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2py1A10 GLY 39 H -0.04 0.09 0.25 -0.55 8.43 8.18 2py1A10 GLY 39 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 2py1A10 GLY 39 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.89 2py1A10 VAL 40 H 0.02 0.22 0.28 -0.55 8.24 8.21 2py1A10 VAL 40 HA 0.04 0.33 1.11 -0.75 4.13 4.86 2py1A10 VAL 40 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 2py1A10 VAL 40 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.90 2py1A10 VAL 40 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2py1A10 SER 41 H 0.06 0.40 0.27 -0.55 8.46 8.64 2py1A10 SER 41 HA -0.05 0.22 0.98 -0.75 4.49 4.88 2py1A10 SER 41 HB2 0.03 -0.04 -0.11 -0.04 3.95 3.78 2py1A10 SER 41 HB3 -0.08 0.02 -0.11 -0.04 3.93 3.72 2py1A10 GLU 42 H -0.26 0.13 0.24 -0.55 8.60 8.17 2py1A10 GLU 42 HA -0.05 0.36 1.11 -0.75 4.29 4.95 2py1A10 GLU 42 HB2 -0.07 -0.04 0.00 -0.04 2.09 1.95 2py1A10 GLU 42 HB3 -0.11 -0.03 -0.07 -0.04 1.99 1.74 2py1A10 GLU 42 HG2 -0.02 0.11 0.20 -0.04 2.34 2.58 2py1A10 GLU 42 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.26 2py1A10 ILE 43 H -0.04 0.24 0.26 -0.55 8.25 8.16 2py1A10 ILE 43 HA -0.08 0.25 1.03 -0.75 4.18 4.62 2py1A10 ILE 43 HB 0.10 -0.15 0.15 -0.04 1.89 1.95 2py1A10 ILE 43 HG12 0.12 0.04 -0.18 -0.04 1.49 1.42 2py1A10 ILE 43 HG13 -0.07 -0.08 -0.54 -0.04 1.21 0.48 2py1A10 ILE 43 HG23 0.27 0.01 -0.22 -0.04 0.93 0.95 2py1A10 ILE 43 HD13 0.13 0.03 -0.15 -0.04 0.88 0.84 2py1A10 VAL 44 H 0.10 0.56 0.26 -0.55 8.24 8.61 2py1A10 VAL 44 HA -0.15 0.14 1.00 -0.75 4.13 4.38 2py1A10 VAL 44 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 2py1A10 VAL 44 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.71 2py1A10 VAL 44 HG23 -0.04 -0.00 -0.32 -0.04 0.95 0.55 2py1A10 GLN 45 H -0.38 0.24 0.21 -0.55 8.47 8.00 2py1A10 GLN 45 HA -1.58 0.29 1.05 -0.75 4.36 3.37 2py1A10 GLN 45 HB2 -1.70 0.05 -0.09 -0.04 2.15 0.37 2py1A10 GLN 45 HB3 -0.50 -0.04 0.04 -0.04 2.02 1.48 2py1A10 GLN 45 HG2 -0.56 -0.07 0.02 -0.04 2.40 1.75 2py1A10 GLN 45 HG3 -0.19 -0.03 0.01 -0.04 2.39 2.14 2py1A10 GLN 45 HE21 -0.08 -0.05 0.05 -0.04 6.97 6.85 2py1A10 GLN 45 HE22 -0.11 0.06 0.01 -0.04 7.69 7.61 2py1A10 ASN 46 H -0.52 0.52 0.03 -0.55 8.53 8.01 2py1A10 ASN 46 HA -0.24 0.08 0.63 -0.75 4.76 4.48 2py1A10 ASN 46 HB2 -1.13 0.03 -0.13 -0.04 2.88 1.62 2py1A10 ASN 46 HB3 -0.17 -0.00 0.18 -0.04 2.79 2.76 2py1A10 ASN 46 HD21 -0.51 -0.07 -0.28 -0.04 7.03 6.14 2py1A10 ASN 46 HD22 -0.14 -0.01 -0.09 -0.04 7.74 7.45 2py1A10 GLY 47 H -0.10 0.08 0.03 -0.55 8.43 7.89 2py1A10 GLY 47 HA2 0.03 0.00 0.39 -0.51 4.01 3.92 2py1A10 GLY 47 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 2py1A10 LYS 48 H 0.19 0.08 0.01 -0.55 8.42 8.15 2py1A10 LYS 48 HA 0.13 0.00 0.39 -0.75 4.32 4.08 2py1A10 LYS 48 HB2 0.08 0.21 0.40 -0.04 1.87 2.53 2py1A10 LYS 48 HB3 0.06 -0.03 0.12 -0.04 1.79 1.91 2py1A10 LYS 48 HG2 0.07 -0.16 -0.30 -0.04 1.46 1.02 2py1A10 LYS 48 HG3 0.05 0.13 -0.31 -0.04 1.46 1.29 2py1A10 LYS 48 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2py1A10 LYS 48 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 2py1A10 LYS 48 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2py1A10 LYS 48 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2py1A10 HIS 49 H 0.15 0.70 -0.60 -0.55 8.41 8.11 2py1A10 HIS 49 HA -0.01 0.10 0.50 -0.75 4.63 4.47 2py1A10 HIS 49 HB2 -0.01 -0.04 -0.03 -0.04 3.26 3.15 2py1A10 HIS 49 HB3 -0.01 0.24 0.10 -0.04 3.20 3.48 2py1A10 HIS 49 HD2 -0.03 0.09 -0.01 -0.04 6.97 6.97 2py1A10 HIS 49 HE1 -0.03 -0.03 -0.29 -0.04 7.75 7.34 2py1A10 PHE 50 H -0.15 0.69 0.34 -0.55 8.34 8.67 2py1A10 PHE 50 HA -0.32 0.05 0.94 -0.75 4.62 4.54 2py1A10 PHE 50 HB2 -0.90 0.04 0.16 -0.04 3.15 2.42 2py1A10 PHE 50 HB3 -0.30 0.04 0.03 -0.04 3.06 2.80 2py1A10 PHE 50 HD2 -0.01 0.02 -0.55 -0.04 7.28 6.70 2py1A10 PHE 50 HE2 0.02 -0.07 -0.10 -0.04 7.38 7.19 2py1A10 PHE 50 HZ 0.02 -0.21 0.04 -0.04 7.32 7.13 2py1A10 LYS 51 H -0.12 0.10 -0.00 -0.55 8.42 7.84 2py1A10 LYS 51 HA 0.22 0.20 0.97 -0.75 4.32 4.96 2py1A10 LYS 51 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 2py1A10 LYS 51 HB3 0.07 -0.01 -0.07 -0.04 1.79 1.73 2py1A10 LYS 51 HG2 0.18 0.31 0.03 -0.04 1.46 1.93 2py1A10 LYS 51 HG3 0.24 -0.07 -0.16 -0.04 1.46 1.42 2py1A10 LYS 51 HD2 0.09 -0.02 -0.12 -0.04 1.69 1.61 2py1A10 LYS 51 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.60 2py1A10 LYS 51 HE2 0.07 -0.01 -0.11 -0.04 2.99 2.90 2py1A10 LYS 51 HE3 0.11 0.01 0.05 -0.04 2.99 3.12 2py1A10 PHE 52 H 0.36 0.53 0.35 -0.55 8.34 9.03 2py1A10 PHE 52 HA 0.17 0.19 0.81 -0.75 4.62 5.03 2py1A10 PHE 52 HB2 0.48 -0.02 -0.18 -0.04 3.15 3.39 2py1A10 PHE 52 HB3 0.18 -0.01 -0.13 -0.04 3.06 3.06 2py1A10 PHE 52 HD2 0.30 0.03 -0.11 -0.04 7.28 7.45 2py1A10 PHE 52 HE2 0.13 -0.04 -0.05 -0.04 7.38 7.37 2py1A10 PHE 52 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.15 2py1A10 THR 53 H -0.13 0.19 0.25 -0.55 8.28 8.04 2py1A10 THR 53 HA 0.10 0.35 1.10 -0.75 4.39 5.19 2py1A10 THR 53 HB -0.03 -0.10 0.10 -0.04 4.32 4.25 2py1A10 THR 53 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 2py1A10 ILE 54 H 0.08 0.14 0.29 -0.55 8.25 8.21 2py1A10 ILE 54 HA 0.10 0.20 1.01 -0.75 4.18 4.73 2py1A10 ILE 54 HB 0.07 0.01 0.07 -0.04 1.89 1.99 2py1A10 ILE 54 HG12 0.15 0.06 -0.24 -0.04 1.49 1.42 2py1A10 ILE 54 HG13 0.15 -0.05 -0.31 -0.04 1.21 0.96 2py1A10 ILE 54 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 2py1A10 ILE 54 HD13 0.07 0.01 -0.13 -0.04 0.88 0.78 2py1A10 THR 55 H 0.06 0.22 0.08 -0.55 8.28 8.09 2py1A10 THR 55 HA 0.04 0.39 0.95 -0.75 4.39 5.01 2py1A10 THR 55 HB 0.03 0.02 0.27 -0.04 4.32 4.60 2py1A10 THR 55 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2py1A10 ALA 56 H 0.04 0.41 -0.12 -0.55 8.40 8.18 2py1A10 ALA 56 HA 0.06 0.19 0.94 -0.75 4.34 4.78 2py1A10 ALA 56 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2py1A10 GLY 57 H 0.04 0.17 0.00 -0.55 8.43 8.09 2py1A10 GLY 57 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 2py1A10 GLY 57 HA3 0.02 0.18 0.69 -0.51 4.01 4.39 2py1A10 SER 58 H 0.03 0.05 -0.01 -0.55 8.46 7.99 2py1A10 SER 58 HA 0.02 0.00 0.27 -0.75 4.49 4.02 2py1A10 SER 58 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.84 2py1A10 SER 58 HB3 0.01 0.13 0.05 -0.04 3.93 4.09 2py1A10 LYS 59 H 0.02 0.06 -0.27 -0.55 8.42 7.68 2py1A10 LYS 59 HA 0.02 0.07 0.63 -0.75 4.32 4.29 2py1A10 LYS 59 HB2 0.02 0.01 -0.04 -0.04 1.87 1.82 2py1A10 LYS 59 HB3 0.02 0.18 -0.15 -0.04 1.79 1.79 2py1A10 LYS 59 HG2 0.02 0.02 -0.63 -0.04 1.46 0.84 2py1A10 LYS 59 HG3 0.03 -0.21 -0.16 -0.04 1.46 1.08 2py1A10 LYS 59 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2py1A10 LYS 59 HD3 0.02 0.10 0.02 -0.04 1.68 1.77 2py1A10 LYS 59 HE2 0.03 -0.13 -0.10 -0.04 2.99 2.74 2py1A10 LYS 59 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.85 2py1A10 VAL 60 H 0.02 0.15 0.14 -0.55 8.24 8.01 2py1A10 VAL 60 HA 0.04 0.53 1.06 -0.75 4.13 5.00 2py1A10 VAL 60 HB 0.03 0.02 0.01 -0.04 2.12 2.13 2py1A10 VAL 60 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.93 2py1A10 VAL 60 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 2py1A10 ILE 61 H 0.05 0.13 0.30 -0.55 8.25 8.18 2py1A10 ILE 61 HA 0.04 0.16 0.85 -0.75 4.18 4.48 2py1A10 ILE 61 HB 0.07 -0.06 0.04 -0.04 1.89 1.89 2py1A10 ILE 61 HG12 0.03 0.08 -0.11 -0.04 1.49 1.46 2py1A10 ILE 61 HG13 0.04 -0.07 -0.82 -0.04 1.21 0.32 2py1A10 ILE 61 HG23 0.05 0.01 -0.06 -0.04 0.93 0.89 2py1A10 ILE 61 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 2py1A10 GLN 62 H 0.05 0.19 0.15 -0.55 8.47 8.31 2py1A10 GLN 62 HA 0.08 0.20 0.98 -0.75 4.36 4.86 2py1A10 GLN 62 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 2py1A10 GLN 62 HB3 0.04 -0.01 0.01 -0.04 2.02 2.03 2py1A10 GLN 62 HG2 0.04 -0.02 0.26 -0.04 2.40 2.64 2py1A10 GLN 62 HG3 0.04 0.01 0.02 -0.04 2.39 2.41 2py1A10 GLN 62 HE21 0.03 0.00 0.07 -0.04 6.97 7.03 2py1A10 GLN 62 HE22 0.02 0.02 0.03 -0.04 7.69 7.71 2py1A10 ASN 63 H 0.13 0.39 0.27 -0.55 8.53 8.77 2py1A10 ASN 63 HA 0.09 0.11 0.69 -0.75 4.76 4.90 2py1A10 ASN 63 HB2 0.12 -0.04 -0.29 -0.04 2.88 2.62 2py1A10 ASN 63 HB3 0.17 0.01 -0.13 -0.04 2.79 2.80 2py1A10 ASN 63 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.02 2py1A10 ASN 63 HD22 0.07 -0.07 0.15 -0.04 7.74 7.84 2py1A10 GLU 64 H 0.09 0.22 0.20 -0.55 8.60 8.55 2py1A10 GLU 64 HA 0.22 0.24 1.10 -0.75 4.29 5.09 2py1A10 GLU 64 HB2 -0.18 0.01 -0.12 -0.04 2.09 1.76 2py1A10 GLU 64 HB3 0.09 -0.02 -0.14 -0.04 1.99 1.88 2py1A10 GLU 64 HG2 -0.03 -0.01 0.11 -0.04 2.34 2.37 2py1A10 GLU 64 HG3 -0.29 0.02 -0.10 -0.04 2.34 1.93 2py1A10 PHE 65 H -0.10 0.68 0.29 -0.55 8.34 8.66 2py1A10 PHE 65 HA 0.05 0.09 0.86 -0.75 4.62 4.86 2py1A10 PHE 65 HB2 0.02 0.03 0.00 -0.04 3.15 3.17 2py1A10 PHE 65 HB3 0.06 -0.00 -0.25 -0.04 3.06 2.83 2py1A10 PHE 65 HD2 0.08 -0.00 -0.25 -0.04 7.28 7.06 2py1A10 PHE 65 HE2 0.11 -0.02 -0.23 -0.04 7.38 7.20 2py1A10 PHE 65 HZ 0.11 -0.01 -0.12 -0.04 7.32 7.26 2py1A10 THR 66 H 0.13 0.18 0.16 -0.55 8.28 8.20 2py1A10 THR 66 HA 0.05 0.20 0.91 -0.75 4.39 4.80 2py1A10 THR 66 HB 0.05 0.02 0.03 -0.04 4.32 4.37 2py1A10 THR 66 HG23 0.05 0.06 -0.03 -0.04 1.22 1.26 2py1A10 VAL 67 H 0.05 0.17 0.16 -0.55 8.24 8.06 2py1A10 VAL 67 HA 0.06 0.20 0.84 -0.75 4.13 4.47 2py1A10 VAL 67 HB -0.00 -0.03 0.05 -0.04 2.12 2.09 2py1A10 VAL 67 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2py1A10 VAL 67 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 2py1A10 GLY 68 H 0.00 0.49 0.27 -0.55 8.43 8.64 2py1A10 GLY 68 HA2 -0.00 -0.00 0.42 -0.51 4.01 3.92 2py1A10 GLY 68 HA3 0.01 0.12 0.63 -0.51 4.01 4.25 2py1A10 GLU 69 H 0.02 0.22 -0.86 -0.55 8.60 7.44 2py1A10 GLU 69 HA -0.00 0.18 0.98 -0.75 4.29 4.69 2py1A10 GLU 69 HB2 0.01 0.01 -0.08 -0.04 2.09 1.99 2py1A10 GLU 69 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.85 2py1A10 GLU 69 HG2 0.01 0.02 -0.33 -0.04 2.34 2.00 2py1A10 GLU 69 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 2py1A10 GLU 70 H -0.02 0.11 0.12 -0.55 8.60 8.26 2py1A10 GLU 70 HA -0.05 0.18 0.67 -0.75 4.29 4.34 2py1A10 GLU 70 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.04 2py1A10 GLU 70 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.83 2py1A10 GLU 70 HG2 -0.12 -0.01 -0.72 -0.04 2.34 1.44 2py1A10 GLU 70 HG3 -0.09 -0.10 -0.51 -0.04 2.34 1.60 2py1A10 CYS 71 H -0.04 0.39 0.41 -0.55 8.50 8.71 2py1A10 CYS 71 HA 0.03 0.13 0.78 -0.75 4.58 4.77 2py1A10 CYS 71 HB2 0.11 0.09 0.20 -0.04 2.97 3.33 2py1A10 CYS 71 HB3 0.12 -0.12 0.22 -0.04 2.97 3.15 2py1A10 GLU 72 H 0.04 0.21 0.21 -0.55 8.60 8.51 2py1A10 GLU 72 HA 0.02 0.26 1.08 -0.75 4.29 4.90 2py1A10 GLU 72 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.01 2py1A10 GLU 72 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 2py1A10 GLU 72 HG2 0.02 -0.02 0.16 -0.04 2.34 2.46 2py1A10 GLU 72 HG3 0.03 0.01 0.17 -0.04 2.34 2.51 2py1A10 LEU 73 H 0.07 0.53 0.28 -0.55 8.37 8.71 2py1A10 LEU 73 HA 0.07 0.14 0.79 -0.75 4.35 4.60 2py1A10 LEU 73 HB2 0.10 0.04 -0.07 -0.04 1.64 1.67 2py1A10 LEU 73 HB3 0.11 0.07 -0.19 -0.04 1.64 1.59 2py1A10 LEU 73 HG 0.19 0.06 0.03 -0.04 1.64 1.87 2py1A10 LEU 73 HD13 0.20 -0.02 -0.24 -0.04 0.93 0.83 2py1A10 LEU 73 HD23 0.17 0.00 -0.19 -0.04 0.89 0.83 2py1A10 GLU 74 H 0.06 0.19 0.11 -0.55 8.60 8.41 2py1A10 GLU 74 HA 0.05 0.19 0.87 -0.75 4.29 4.65 2py1A10 GLU 74 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 2py1A10 GLU 74 HB3 0.03 0.01 -0.07 -0.04 1.99 1.92 2py1A10 GLU 74 HG2 0.03 -0.05 -0.24 -0.04 2.34 2.04 2py1A10 GLU 74 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 2py1A10 THR 75 H 0.04 0.63 0.40 -0.55 8.28 8.80 2py1A10 THR 75 HA -0.01 0.10 0.30 -0.75 4.39 4.03 2py1A10 THR 75 HB -0.04 -0.05 0.15 -0.04 4.32 4.35 2py1A10 THR 75 HG23 0.03 0.03 0.04 -0.04 1.22 1.27 2py1A10 MET 76 H -0.03 0.16 0.13 -0.55 8.47 8.18 2py1A10 MET 76 HA 0.00 0.25 0.64 -0.75 4.52 4.66 2py1A10 MET 76 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 2py1A10 MET 76 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 2py1A10 MET 76 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 2py1A10 MET 76 HG3 -0.03 -0.10 -0.05 -0.04 2.56 2.34 2py1A10 MET 76 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 2py1A10 THR 77 H -0.01 -0.04 -0.31 -0.55 8.28 7.37 2py1A10 THR 77 HA -0.02 0.26 0.69 -0.75 4.39 4.57 2py1A10 THR 77 HB -0.02 -0.03 -0.08 -0.04 4.32 4.15 2py1A10 THR 77 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 2py1A10 GLY 78 H 0.00 0.17 -0.56 -0.55 8.43 7.49 2py1A10 GLY 78 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 2py1A10 GLY 78 HA3 0.00 0.13 0.43 -0.51 4.01 4.06 2py1A10 GLU 79 H 0.01 0.12 -0.04 -0.55 8.60 8.14 2py1A10 GLU 79 HA 0.01 0.21 0.72 -0.75 4.29 4.48 2py1A10 GLU 79 HB2 0.01 -0.11 -0.22 -0.04 2.09 1.72 2py1A10 GLU 79 HB3 0.02 0.01 -0.17 -0.04 1.99 1.82 2py1A10 GLU 79 HG2 0.01 0.21 0.10 -0.04 2.34 2.61 2py1A10 GLU 79 HG3 0.00 0.04 -0.22 -0.04 2.34 2.13 2py1A10 LYS 80 H 0.02 0.23 0.10 -0.55 8.42 8.22 2py1A10 LYS 80 HA 0.05 0.21 0.86 -0.75 4.32 4.68 2py1A10 LYS 80 HB2 0.03 0.03 -0.09 -0.04 1.87 1.80 2py1A10 LYS 80 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.72 2py1A10 LYS 80 HG2 0.02 -0.04 0.21 -0.04 1.46 1.61 2py1A10 LYS 80 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2py1A10 LYS 80 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2py1A10 LYS 80 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2py1A10 LYS 80 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2py1A10 LYS 80 HE3 0.01 -0.02 0.05 -0.04 2.99 3.00 2py1A10 VAL 81 H 0.09 0.59 0.37 -0.55 8.24 8.74 2py1A10 VAL 81 HA 0.04 0.18 0.98 -0.75 4.13 4.58 2py1A10 VAL 81 HB 0.14 -0.02 0.00 -0.04 2.12 2.19 2py1A10 VAL 81 HG13 0.07 0.00 -0.20 -0.04 0.97 0.80 2py1A10 VAL 81 HG23 0.28 0.01 0.02 -0.04 0.95 1.22 2py1A10 LYS 82 H -0.01 0.15 0.16 -0.55 8.42 8.17 2py1A10 LYS 82 HA -0.05 0.40 1.05 -0.75 4.32 4.97 2py1A10 LYS 82 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.87 2py1A10 LYS 82 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.71 2py1A10 LYS 82 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.27 2py1A10 LYS 82 HG3 -0.02 0.29 -0.19 -0.04 1.46 1.49 2py1A10 LYS 82 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 2py1A10 LYS 82 HD3 -0.00 -0.08 -0.17 -0.04 1.68 1.39 2py1A10 LYS 82 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2py1A10 LYS 82 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2py1A10 THR 83 H -0.23 0.37 0.27 -0.55 8.28 8.15 2py1A10 THR 83 HA -0.50 0.18 1.01 -0.75 4.39 4.33 2py1A10 THR 83 HB -2.85 -0.07 0.04 -0.04 4.32 1.40 2py1A10 THR 83 HG23 -0.28 -0.01 -0.02 -0.04 1.22 0.87 2py1A10 VAL 84 H -0.29 0.31 0.31 -0.55 8.24 8.02 2py1A10 VAL 84 HA -0.10 0.20 0.94 -0.75 4.13 4.42 2py1A10 VAL 84 HB -0.10 0.01 -0.06 -0.04 2.12 1.92 2py1A10 VAL 84 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 2py1A10 VAL 84 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2py1A10 VAL 85 H -0.04 0.26 0.12 -0.55 8.24 8.03 2py1A10 VAL 85 HA -0.07 0.21 1.02 -0.75 4.13 4.54 2py1A10 VAL 85 HB 0.05 0.01 0.06 -0.04 2.12 2.20 2py1A10 VAL 85 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.73 2py1A10 VAL 85 HG23 -0.15 -0.03 -0.34 -0.04 0.95 0.40 2py1A10 GLN 86 H -0.04 1.06 0.38 -0.55 8.47 9.32 2py1A10 GLN 86 HA -0.02 0.11 1.08 -0.75 4.36 4.78 2py1A10 GLN 86 HB2 -0.03 -0.01 -0.01 -0.04 2.15 2.06 2py1A10 GLN 86 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2py1A10 GLN 86 HG2 -0.02 0.09 0.14 -0.04 2.40 2.57 2py1A10 GLN 86 HG3 -0.02 -0.03 0.15 -0.04 2.39 2.45 2py1A10 GLN 86 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.95 2py1A10 GLN 86 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2py1A10 LEU 87 H -0.02 0.14 0.22 -0.55 8.37 8.16 2py1A10 LEU 87 HA -0.03 0.23 1.02 -0.75 4.35 4.82 2py1A10 LEU 87 HB2 -0.02 0.07 0.06 -0.04 1.64 1.72 2py1A10 LEU 87 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.55 2py1A10 LEU 87 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2py1A10 LEU 87 HD13 -0.01 -0.01 0.11 -0.04 0.93 0.97 2py1A10 LEU 87 HD23 -0.01 0.01 -0.35 -0.04 0.89 0.50 2py1A10 GLU 88 H -0.01 0.76 0.35 -0.55 8.60 9.15 2py1A10 GLU 88 HA -0.01 0.14 0.72 -0.75 4.29 4.38 2py1A10 GLU 88 HB2 -0.01 -0.01 -0.35 -0.04 2.09 1.69 2py1A10 GLU 88 HB3 -0.01 -0.03 -0.13 -0.04 1.99 1.78 2py1A10 GLU 88 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2py1A10 GLU 88 HG3 -0.01 -0.10 0.11 -0.04 2.34 2.30 2py1A10 GLY 89 H -0.00 0.17 0.09 -0.55 8.43 8.15 2py1A10 GLY 89 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 2py1A10 GLY 89 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 2py1A10 ASP 90 H 0.00 0.12 0.50 -0.55 8.40 8.48 2py1A10 ASP 90 HA 0.01 0.07 0.47 -0.75 4.63 4.42 2py1A10 ASP 90 HB2 0.01 -0.03 -0.32 -0.04 2.71 2.32 2py1A10 ASP 90 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2py1A10 ASN 91 H 0.01 0.07 0.20 -0.55 8.53 8.26 2py1A10 ASN 91 HA 0.02 0.19 0.97 -0.75 4.76 5.18 2py1A10 ASN 91 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 2py1A10 ASN 91 HB3 0.02 0.26 0.07 -0.04 2.79 3.10 2py1A10 ASN 91 HD21 0.01 0.19 0.10 -0.04 7.03 7.30 2py1A10 ASN 91 HD22 0.01 -0.09 0.08 -0.04 7.74 7.69 2py1A10 LYS 92 H -0.00 0.32 -0.03 -0.55 8.42 8.15 2py1A10 LYS 92 HA -0.01 0.05 0.93 -0.75 4.32 4.54 2py1A10 LYS 92 HB2 -0.00 0.02 -0.04 -0.04 1.87 1.81 2py1A10 LYS 92 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 2py1A10 LYS 92 HG2 -0.01 -0.02 -0.33 -0.04 1.46 1.06 2py1A10 LYS 92 HG3 -0.01 0.22 0.23 -0.04 1.46 1.87 2py1A10 LYS 92 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2py1A10 LYS 92 HD3 -0.01 -0.12 -0.13 -0.04 1.68 1.39 2py1A10 LYS 92 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2py1A10 LYS 92 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 2py1A10 LEU 93 H -0.02 0.23 -0.01 -0.55 8.37 8.03 2py1A10 LEU 93 HA -0.03 0.23 1.12 -0.75 4.35 4.91 2py1A10 LEU 93 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2py1A10 LEU 93 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.46 2py1A10 LEU 93 HG -0.04 -0.01 -0.35 -0.04 1.64 1.21 2py1A10 LEU 93 HD13 -0.03 -0.00 -0.20 -0.04 0.93 0.67 2py1A10 LEU 93 HD23 -0.07 0.00 -0.17 -0.04 0.89 0.61 2py1A10 VAL 94 H -0.03 1.13 0.32 -0.55 8.24 9.12 2py1A10 VAL 94 HA -0.02 0.05 1.08 -0.75 4.13 4.49 2py1A10 VAL 94 HB -0.02 -0.05 0.04 -0.04 2.12 2.04 2py1A10 VAL 94 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 2py1A10 VAL 94 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.62 2py1A10 THR 95 H -0.02 0.24 0.15 -0.55 8.28 8.09 2py1A10 THR 95 HA -0.07 0.29 1.06 -0.75 4.39 4.92 2py1A10 THR 95 HB -0.11 -0.02 0.06 -0.04 4.32 4.22 2py1A10 THR 95 HG23 -0.07 -0.02 -0.19 -0.04 1.22 0.89 2py1A10 THR 96 H -0.12 0.33 0.35 -0.55 8.28 8.29 2py1A10 THR 96 HA 0.06 0.12 1.01 -0.75 4.39 4.82 2py1A10 THR 96 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 2py1A10 THR 96 HG23 0.02 0.03 0.13 -0.04 1.22 1.35 2py1A10 PHE 97 H 0.14 0.65 0.21 -0.55 8.34 8.79 2py1A10 PHE 97 HA -0.02 0.10 0.84 -0.75 4.62 4.79 2py1A10 PHE 97 HB2 -0.01 0.01 -0.06 -0.04 3.15 3.05 2py1A10 PHE 97 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.89 2py1A10 PHE 97 HD2 -0.04 -0.04 -0.26 -0.04 7.28 6.91 2py1A10 PHE 97 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.13 2py1A10 PHE 97 HZ -0.09 0.01 -0.13 -0.04 7.32 7.06 2py1A10 LYS 98 H 0.02 0.18 0.10 -0.55 8.42 8.18 2py1A10 LYS 98 HA 0.03 0.08 0.36 -0.75 4.32 4.03 2py1A10 LYS 98 HB2 0.04 -0.00 0.20 -0.04 1.87 2.07 2py1A10 LYS 98 HB3 0.08 0.02 0.05 -0.04 1.79 1.90 2py1A10 LYS 98 HG2 0.16 -0.07 -0.62 -0.04 1.46 0.88 2py1A10 LYS 98 HG3 0.08 0.07 0.10 -0.04 1.46 1.66 2py1A10 LYS 98 HD2 0.03 0.05 -0.05 -0.04 1.69 1.68 2py1A10 LYS 98 HD3 0.03 0.00 0.01 -0.04 1.68 1.69 2py1A10 LYS 98 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 2py1A10 LYS 98 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 2py1A10 ASN 99 H 0.04 0.10 0.19 -0.55 8.53 8.31 2py1A10 ASN 99 HA 0.02 0.16 0.64 -0.75 4.76 4.83 2py1A10 ASN 99 HB2 0.02 -0.05 0.15 -0.04 2.88 2.96 2py1A10 ASN 99 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 2py1A10 ASN 99 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 2py1A10 ASN 99 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2py1A10 ILE 100 H 0.07 0.75 -0.25 -0.55 8.25 8.27 2py1A10 ILE 100 HA 0.05 0.14 0.94 -0.75 4.18 4.56 2py1A10 ILE 100 HB 0.11 0.07 0.13 -0.04 1.89 2.17 2py1A10 ILE 100 HG12 0.04 0.12 -0.01 -0.04 1.49 1.59 2py1A10 ILE 100 HG13 0.05 -0.16 -0.08 -0.04 1.21 0.98 2py1A10 ILE 100 HG23 0.08 0.07 -0.07 -0.04 0.93 0.97 2py1A10 ILE 100 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 2py1A10 LYS 101 H 0.05 0.18 0.17 -0.55 8.42 8.26 2py1A10 LYS 101 HA 0.04 0.13 0.93 -0.75 4.32 4.66 2py1A10 LYS 101 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 2py1A10 LYS 101 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 2py1A10 LYS 101 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 2py1A10 LYS 101 HG3 0.04 -0.07 0.21 -0.04 1.46 1.60 2py1A10 LYS 101 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 2py1A10 LYS 101 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 2py1A10 LYS 101 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 2py1A10 LYS 101 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2py1A10 SER 102 H 0.05 0.25 0.31 -0.55 8.46 8.52 2py1A10 SER 102 HA 0.03 0.23 1.02 -0.75 4.49 5.02 2py1A10 SER 102 HB2 0.07 -0.01 -0.02 -0.04 3.95 3.94 2py1A10 SER 102 HB3 0.10 0.06 0.08 -0.04 3.93 4.13 2py1A10 VAL 103 H 0.00 0.18 0.24 -0.55 8.24 8.12 2py1A10 VAL 103 HA -0.01 0.11 0.94 -0.75 4.13 4.41 2py1A10 VAL 103 HB -0.01 -0.08 0.06 -0.04 2.12 2.06 2py1A10 VAL 103 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 2py1A10 VAL 103 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 2py1A10 THR 104 H -0.02 0.30 0.38 -0.55 8.28 8.39 2py1A10 THR 104 HA -0.02 0.21 1.08 -0.75 4.39 4.90 2py1A10 THR 104 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 2py1A10 THR 104 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2py1A10 GLU 105 H -0.02 0.33 0.29 -0.55 8.60 8.65 2py1A10 GLU 105 HA -0.01 0.05 0.94 -0.75 4.29 4.52 2py1A10 GLU 105 HB2 -0.01 0.02 -0.20 -0.04 2.09 1.85 2py1A10 GLU 105 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.97 2py1A10 GLU 105 HG2 -0.00 0.12 -0.02 -0.04 2.34 2.40 2py1A10 GLU 105 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2py1A10 LEU 106 H -0.00 0.40 0.35 -0.55 8.37 8.58 2py1A10 LEU 106 HA -0.00 0.17 1.08 -0.75 4.35 4.85 2py1A10 LEU 106 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2py1A10 LEU 106 HB3 0.02 0.07 -0.01 -0.04 1.64 1.69 2py1A10 LEU 106 HG -0.00 -0.06 -0.11 -0.04 1.64 1.42 2py1A10 LEU 106 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 2py1A10 LEU 106 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 2py1A10 ASN 107 H 0.02 0.71 0.26 -0.55 8.53 8.97 2py1A10 ASN 107 HA 0.02 0.21 1.01 -0.75 4.76 5.24 2py1A10 ASN 107 HB2 0.01 -0.02 -0.15 -0.04 2.88 2.67 2py1A10 ASN 107 HB3 0.02 -0.06 0.09 -0.04 2.79 2.79 2py1A10 ASN 107 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 2py1A10 ASN 107 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.66 2py1A10 GLY 108 H 0.02 0.25 0.14 -0.55 8.43 8.28 2py1A10 GLY 108 HA2 0.02 0.10 0.41 -0.51 4.01 4.03 2py1A10 GLY 108 HA3 0.02 -0.07 0.43 -0.51 4.01 3.88 2py1A10 ASP 109 H 0.05 0.08 0.33 -0.55 8.40 8.31 2py1A10 ASP 109 HA 0.17 0.26 0.97 -0.75 4.63 5.28 2py1A10 ASP 109 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 2py1A10 ASP 109 HB3 -0.02 -0.15 0.35 -0.04 2.70 2.84 2py1A10 ILE 110 H 0.09 1.08 0.30 -0.55 8.25 9.17 2py1A10 ILE 110 HA 0.15 0.39 1.17 -0.75 4.18 5.14 2py1A10 ILE 110 HB 0.03 -0.01 0.12 -0.04 1.89 2.00 2py1A10 ILE 110 HG12 0.05 0.08 0.01 -0.04 1.49 1.59 2py1A10 ILE 110 HG13 0.05 -0.23 -0.32 -0.04 1.21 0.67 2py1A10 ILE 110 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 2py1A10 ILE 110 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 2py1A10 ILE 111 H 0.02 0.25 0.31 -0.55 8.25 8.28 2py1A10 ILE 111 HA -0.03 0.31 1.11 -0.75 4.18 4.82 2py1A10 ILE 111 HB -0.14 -0.06 0.03 -0.04 1.89 1.68 2py1A10 ILE 111 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.32 2py1A10 ILE 111 HG13 -0.12 0.02 -0.67 -0.04 1.21 0.40 2py1A10 ILE 111 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.69 2py1A10 ILE 111 HD13 -0.61 -0.01 -0.20 -0.04 0.88 0.02 2py1A10 THR 112 H -0.02 0.45 0.29 -0.55 8.28 8.44 2py1A10 THR 112 HA -0.05 0.36 1.15 -0.75 4.39 5.10 2py1A10 THR 112 HB -0.03 -0.01 0.11 -0.04 4.32 4.36 2py1A10 THR 112 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 2py1A10 ASN 113 H -0.06 0.35 0.30 -0.55 8.53 8.57 2py1A10 ASN 113 HA -0.03 0.49 1.23 -0.75 4.76 5.70 2py1A10 ASN 113 HB2 -0.02 0.03 0.02 -0.04 2.88 2.87 2py1A10 ASN 113 HB3 -0.02 -0.05 -0.08 -0.04 2.79 2.60 2py1A10 ASN 113 HD21 0.00 0.05 -0.19 -0.04 7.03 6.85 2py1A10 ASN 113 HD22 0.06 -0.04 -0.15 -0.04 7.74 7.56 2py1A10 THR 114 H -0.02 0.21 0.32 -0.55 8.28 8.24 2py1A10 THR 114 HA -0.06 0.26 0.99 -0.75 4.39 4.82 2py1A10 THR 114 HB 0.00 0.00 0.04 -0.04 4.32 4.33 2py1A10 THR 114 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2py1A10 MET 115 H 0.02 0.39 0.26 -0.55 8.47 8.59 2py1A10 MET 115 HA 0.08 0.15 0.80 -0.75 4.52 4.80 2py1A10 MET 115 HB2 0.04 0.06 -0.15 -0.04 2.15 2.06 2py1A10 MET 115 HB3 -0.02 -0.07 0.02 -0.04 2.03 1.93 2py1A10 MET 115 HG2 0.19 -0.02 -0.07 -0.04 2.63 2.68 2py1A10 MET 115 HG3 0.05 0.10 0.01 -0.04 2.56 2.67 2py1A10 MET 115 HE3 0.10 -0.01 -0.10 -0.04 2.10 2.06 2py1A10 THR 116 H 0.12 0.26 0.09 -0.55 8.28 8.21 2py1A10 THR 116 HA 0.18 0.18 0.91 -0.75 4.39 4.91 2py1A10 THR 116 HB 0.07 0.02 -0.07 -0.04 4.32 4.31 2py1A10 THR 116 HG23 0.05 -0.00 0.12 -0.04 1.22 1.35 2py1A10 LEU 117 H 0.13 0.40 -0.00 -0.55 8.37 8.36 2py1A10 LEU 117 HA -0.02 0.12 0.73 -0.75 4.35 4.43 2py1A10 LEU 117 HB2 -0.03 0.05 -0.16 -0.04 1.64 1.46 2py1A10 LEU 117 HB3 -0.42 0.02 0.02 -0.04 1.64 1.22 2py1A10 LEU 117 HG -0.27 0.03 -0.25 -0.04 1.64 1.11 2py1A10 LEU 117 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.78 2py1A10 LEU 117 HD23 -0.34 0.00 -0.07 -0.04 0.89 0.44 2py1A10 GLY 118 H -0.03 0.21 -0.02 -0.55 8.43 8.04 2py1A10 GLY 118 HA2 -0.05 0.06 0.39 -0.51 4.01 3.91 2py1A10 GLY 118 HA3 -0.07 0.18 0.74 -0.51 4.01 4.35 2py1A10 ASP 119 H -0.00 0.23 -0.37 -0.55 8.40 7.70 2py1A10 ASP 119 HA 0.02 0.06 0.27 -0.75 4.63 4.22 2py1A10 ASP 119 HB2 -0.00 0.16 -0.38 -0.04 2.71 2.44 2py1A10 ASP 119 HB3 0.01 -0.03 -0.13 -0.04 2.70 2.51 2py1A10 ILE 120 H 0.02 0.15 0.10 -0.55 8.25 7.98 2py1A10 ILE 120 HA 0.07 0.12 0.71 -0.75 4.18 4.33 2py1A10 ILE 120 HB 0.07 0.02 0.13 -0.04 1.89 2.07 2py1A10 ILE 120 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 2py1A10 ILE 120 HG13 0.03 -0.06 -0.10 -0.04 1.21 1.04 2py1A10 ILE 120 HG23 0.13 0.02 -0.12 -0.04 0.93 0.92 2py1A10 ILE 120 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 2py1A10 VAL 121 H 0.09 0.17 0.22 -0.55 8.24 8.17 2py1A10 VAL 121 HA 0.21 0.29 1.02 -0.75 4.13 4.90 2py1A10 VAL 121 HB 0.07 -0.02 0.01 -0.04 2.12 2.14 2py1A10 VAL 121 HG13 0.04 -0.00 0.10 -0.04 0.97 1.06 2py1A10 VAL 121 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 2py1A10 PHE 122 H 0.20 0.53 0.40 -0.55 8.34 8.93 2py1A10 PHE 122 HA -0.02 0.18 0.96 -0.75 4.62 4.99 2py1A10 PHE 122 HB2 -0.16 0.04 0.07 -0.04 3.15 3.07 2py1A10 PHE 122 HB3 -0.83 -0.01 0.18 -0.04 3.06 2.35 2py1A10 PHE 122 HD2 -0.23 0.11 -0.15 -0.04 7.28 6.97 2py1A10 PHE 122 HE2 0.07 -0.13 -0.08 -0.04 7.38 7.21 2py1A10 PHE 122 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.29 2py1A10 LYS 123 H -0.68 0.21 0.27 -0.55 8.42 7.67 2py1A10 LYS 123 HA -0.43 0.33 1.09 -0.75 4.32 4.55 2py1A10 LYS 123 HB2 -0.21 -0.02 -0.03 -0.04 1.87 1.58 2py1A10 LYS 123 HB3 -0.25 -0.03 -0.06 -0.04 1.79 1.41 2py1A10 LYS 123 HG2 -0.16 0.01 -0.01 -0.04 1.46 1.27 2py1A10 LYS 123 HG3 -0.14 0.03 -0.03 -0.04 1.46 1.27 2py1A10 LYS 123 HD2 -0.08 -0.01 -0.09 -0.04 1.69 1.47 2py1A10 LYS 123 HD3 -0.09 -0.02 -0.08 -0.04 1.68 1.44 2py1A10 LYS 123 HE2 -0.07 0.01 -0.14 -0.04 2.99 2.76 2py1A10 LYS 123 HE3 -0.05 -0.00 -0.10 -0.04 2.99 2.80 2py1A10 ARG 124 H -0.29 0.37 0.28 -0.55 8.46 8.27 2py1A10 ARG 124 HA -0.27 0.17 1.05 -0.75 4.34 4.54 2py1A10 ARG 124 HB2 0.01 -0.01 -0.12 -0.04 1.90 1.74 2py1A10 ARG 124 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.79 2py1A10 ARG 124 HG2 0.04 0.08 0.19 -0.04 1.67 1.94 2py1A10 ARG 124 HG3 0.28 -0.03 -0.00 -0.04 1.67 1.88 2py1A10 ARG 124 HD2 0.02 0.00 -0.27 -0.04 3.22 2.93 2py1A10 ARG 124 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.10 2py1A10 ILE 125 H -0.07 0.43 0.30 -0.55 8.25 8.36 2py1A10 ILE 125 HA -0.03 0.43 1.13 -0.75 4.18 4.96 2py1A10 ILE 125 HB -0.04 -0.08 0.10 -0.04 1.89 1.82 2py1A10 ILE 125 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.40 2py1A10 ILE 125 HG13 -0.10 -0.14 -0.67 -0.04 1.21 0.25 2py1A10 ILE 125 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 2py1A10 ILE 125 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.66 2py1A10 SER 126 H 0.02 0.31 0.36 -0.55 8.46 8.61 2py1A10 SER 126 HA 0.04 0.12 0.95 -0.75 4.49 4.84 2py1A10 SER 126 HB2 0.14 0.11 -0.08 -0.04 3.95 4.08 2py1A10 SER 126 HB3 0.05 -0.03 -0.22 -0.04 3.93 3.70 2py1A10 LYS 127 H 0.07 0.34 0.27 -0.55 8.42 8.54 2py1A10 LYS 127 HA 0.12 0.43 1.11 -0.75 4.32 5.23 2py1A10 LYS 127 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 2py1A10 LYS 127 HB3 0.03 -0.06 -0.08 -0.04 1.79 1.64 2py1A10 LYS 127 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 2py1A10 LYS 127 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2py1A10 LYS 127 HD2 -0.02 0.13 -0.08 -0.04 1.69 1.68 2py1A10 LYS 127 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.54 2py1A10 LYS 127 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 2py1A10 LYS 127 HE3 -0.04 -0.06 -0.57 -0.04 2.99 2.29 2py1A10 ARG 128 H -0.07 0.26 0.31 -0.55 8.46 8.41 2py1A10 ARG 128 HA -0.48 0.12 0.63 -0.75 4.34 3.86 2py1A10 ARG 128 HB2 -0.37 0.05 0.24 -0.04 1.90 1.78 2py1A10 ARG 128 HB3 -0.16 -0.02 0.20 -0.04 1.80 1.78 2py1A10 ARG 128 HG2 -0.19 -0.11 -0.08 -0.04 1.67 1.25 2py1A10 ARG 128 HG3 -0.41 0.11 0.20 -0.04 1.67 1.54 2py1A10 ARG 128 HD2 -0.19 0.03 0.08 -0.04 3.22 3.11 2py1A10 ARG 128 HD3 -0.13 0.00 0.05 -0.04 3.22 3.10 2py1A10 ILE 129 H -0.17 0.20 0.21 -0.55 8.25 7.93 2py1A10 ILE 129 HA -0.06 0.14 0.28 -0.75 4.18 3.79 2py1A10 ILE 129 HB -0.07 -0.00 0.10 -0.04 1.89 1.88 2py1A10 ILE 129 HG12 -0.06 -0.02 0.08 -0.04 1.49 1.45 2py1A10 ILE 129 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.11 2py1A10 ILE 129 HG23 -0.03 0.00 0.05 -0.04 0.93 0.91 2py1A10 ILE 129 HD13 -0.03 0.03 0.00 -0.04 0.88 0.84