============================================================================= 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 -10.733 -13.037 -1.113 -99.200 -91.000 TYR 9 0.840 -10.075 -4.514 2.337 -99.200 -91.000 PHE 17 1.000 0.220 8.561 7.393 -99.200 -91.000 PHE 20 1.000 6.297 4.661 4.438 -99.200 -91.000 HIS 49 0.900 -3.858 -9.360 -16.681 -99.200 -91.000 PHE 50 1.000 -3.664 -4.937 -6.980 -99.200 -91.000 PHE 52 1.000 -1.939 0.741 -4.533 -99.200 -91.000 PHE 65 1.000 3.111 -5.101 -9.360 -99.200 -91.000 PHE 97 1.000 6.991 -1.626 -3.174 -99.200 -91.000 PHE 122 1.000 3.216 2.578 7.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2py1A4 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.61 2py1A4 GLY 1 HA3 0.00 -0.08 0.19 -0.51 4.01 3.62 2py1A4 SER 2 H -0.00 0.14 -0.03 -0.55 8.46 8.03 2py1A4 SER 2 HA -0.03 0.05 0.45 -0.75 4.49 4.21 2py1A4 SER 2 HB2 -0.03 -0.05 -0.23 -0.04 3.95 3.60 2py1A4 SER 2 HB3 -0.08 -0.04 0.01 -0.04 3.93 3.78 2py1A4 MET 3 H -0.02 0.22 0.06 -0.55 8.47 8.18 2py1A4 MET 3 HA -0.00 0.22 1.07 -0.75 4.52 5.05 2py1A4 MET 3 HB2 0.03 -0.02 0.00 -0.04 2.15 2.12 2py1A4 MET 3 HB3 0.04 0.00 0.13 -0.04 2.03 2.16 2py1A4 MET 3 HG2 0.17 -0.04 -0.04 -0.04 2.63 2.68 2py1A4 MET 3 HG3 0.10 0.19 0.07 -0.04 2.56 2.88 2py1A4 MET 3 HE3 0.05 -0.01 -0.16 -0.04 2.10 1.94 2py1A4 SER 4 H -0.43 0.36 0.09 -0.55 8.46 7.94 2py1A4 SER 4 HA 0.04 0.06 0.38 -0.75 4.49 4.21 2py1A4 SER 4 HB2 -0.03 -0.07 0.02 -0.04 3.95 3.82 2py1A4 SER 4 HB3 -0.05 0.22 -0.10 -0.04 3.93 3.97 2py1A4 PHE 5 H 0.17 0.15 -0.08 -0.55 8.34 8.02 2py1A4 PHE 5 HA 0.06 0.15 0.49 -0.75 4.62 4.56 2py1A4 PHE 5 HB2 0.10 -0.02 -0.03 -0.04 3.15 3.16 2py1A4 PHE 5 HB3 0.12 -0.00 0.07 -0.04 3.06 3.21 2py1A4 PHE 5 HD2 0.05 -0.06 -0.17 -0.04 7.28 7.05 2py1A4 PHE 5 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 2py1A4 PHE 5 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 2py1A4 SER 6 H 0.08 0.17 0.01 -0.55 8.46 8.18 2py1A4 SER 6 HA 0.17 0.16 0.64 -0.75 4.49 4.71 2py1A4 SER 6 HB2 0.09 -0.12 0.23 -0.04 3.95 4.10 2py1A4 SER 6 HB3 0.05 -0.00 0.26 -0.04 3.93 4.19 2py1A4 GLY 7 H 0.19 0.30 0.27 -0.55 8.43 8.64 2py1A4 GLY 7 HA2 0.02 0.18 0.82 -0.51 4.01 4.51 2py1A4 GLY 7 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.73 2py1A4 LYS 8 H -0.11 0.16 0.18 -0.55 8.42 8.10 2py1A4 LYS 8 HA 0.06 0.19 1.06 -0.75 4.32 4.88 2py1A4 LYS 8 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.81 2py1A4 LYS 8 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.77 2py1A4 LYS 8 HG2 0.03 0.08 -0.00 -0.04 1.46 1.53 2py1A4 LYS 8 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 2py1A4 LYS 8 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2py1A4 LYS 8 HD3 -0.01 -0.00 -0.19 -0.04 1.68 1.44 2py1A4 LYS 8 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2py1A4 LYS 8 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2py1A4 TYR 9 H 0.19 0.33 0.23 -0.55 8.29 8.50 2py1A4 TYR 9 HA 0.02 0.15 1.00 -0.75 4.56 4.98 2py1A4 TYR 9 HB2 0.05 0.15 0.12 -0.04 3.06 3.33 2py1A4 TYR 9 HB3 0.02 0.02 -0.08 -0.04 2.98 2.91 2py1A4 TYR 9 HD2 0.04 0.05 -0.23 -0.04 7.15 6.97 2py1A4 TYR 9 HE2 0.03 0.01 -0.17 -0.04 6.85 6.68 2py1A4 GLN 10 H 0.11 0.34 0.23 -0.55 8.47 8.60 2py1A4 GLN 10 HA 0.05 0.17 1.05 -0.75 4.36 4.87 2py1A4 GLN 10 HB2 0.02 -0.06 -0.07 -0.04 2.15 1.99 2py1A4 GLN 10 HB3 0.02 0.04 0.00 -0.04 2.02 2.04 2py1A4 GLN 10 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 2py1A4 GLN 10 HG3 0.01 -0.02 0.01 -0.04 2.39 2.34 2py1A4 GLN 10 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2py1A4 GLN 10 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 2py1A4 LEU 11 H 0.01 0.20 0.10 -0.55 8.37 8.14 2py1A4 LEU 11 HA 0.01 0.02 0.50 -0.75 4.35 4.12 2py1A4 LEU 11 HB2 -0.06 -0.03 0.05 -0.04 1.64 1.56 2py1A4 LEU 11 HB3 -0.03 0.34 0.17 -0.04 1.64 2.08 2py1A4 LEU 11 HG -0.09 -0.06 -0.02 -0.04 1.64 1.44 2py1A4 LEU 11 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2py1A4 LEU 11 HD23 -0.06 -0.00 -0.33 -0.04 0.89 0.46 2py1A4 GLN 12 H 0.00 0.32 0.44 -0.55 8.47 8.69 2py1A4 GLN 12 HA -0.00 0.19 0.92 -0.75 4.36 4.72 2py1A4 GLN 12 HB2 0.01 0.10 0.05 -0.04 2.15 2.26 2py1A4 GLN 12 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.91 2py1A4 GLN 12 HG2 0.02 0.15 -0.06 -0.04 2.40 2.47 2py1A4 GLN 12 HG3 0.03 -0.12 -0.02 -0.04 2.39 2.24 2py1A4 GLN 12 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2py1A4 GLN 12 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2py1A4 SER 13 H -0.01 0.37 0.36 -0.55 8.46 8.63 2py1A4 SER 13 HA -0.03 0.20 0.75 -0.75 4.49 4.65 2py1A4 SER 13 HB2 -0.01 -0.01 -0.18 -0.04 3.95 3.71 2py1A4 SER 13 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.81 2py1A4 GLN 14 H -0.03 0.28 0.24 -0.55 8.47 8.41 2py1A4 GLN 14 HA -0.01 0.22 0.97 -0.75 4.36 4.79 2py1A4 GLN 14 HB2 -0.13 -0.04 0.07 -0.04 2.15 2.01 2py1A4 GLN 14 HB3 -0.19 0.10 -0.12 -0.04 2.02 1.77 2py1A4 GLN 14 HG2 -0.06 -0.01 0.12 -0.04 2.40 2.40 2py1A4 GLN 14 HG3 -0.08 -0.14 -0.09 -0.04 2.39 2.04 2py1A4 GLN 14 HE21 -0.07 -0.04 0.04 -0.04 6.97 6.85 2py1A4 GLN 14 HE22 -0.11 0.11 -0.02 -0.04 7.69 7.63 2py1A4 GLU 15 H 0.05 0.38 0.19 -0.55 8.60 8.68 2py1A4 GLU 15 HA 0.03 0.14 0.97 -0.75 4.29 4.67 2py1A4 GLU 15 HB2 0.05 0.03 -0.12 -0.04 2.09 2.00 2py1A4 GLU 15 HB3 0.09 0.02 0.14 -0.04 1.99 2.20 2py1A4 GLU 15 HG2 0.05 0.00 -0.04 -0.04 2.34 2.32 2py1A4 GLU 15 HG3 0.03 -0.02 0.15 -0.04 2.34 2.46 2py1A4 ASN 16 H 0.04 0.20 0.16 -0.55 8.53 8.38 2py1A4 ASN 16 HA 0.04 0.01 0.38 -0.75 4.76 4.43 2py1A4 ASN 16 HB2 0.10 0.17 -0.20 -0.04 2.88 2.91 2py1A4 ASN 16 HB3 0.08 -0.04 0.24 -0.04 2.79 3.03 2py1A4 ASN 16 HD21 0.06 -0.00 -0.10 -0.04 7.03 6.94 2py1A4 ASN 16 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 2py1A4 PHE 17 H 0.10 0.10 -0.19 -0.55 8.34 7.80 2py1A4 PHE 17 HA -0.50 0.23 0.49 -0.75 4.62 4.09 2py1A4 PHE 17 HB2 -0.23 0.02 -0.02 -0.04 3.15 2.89 2py1A4 PHE 17 HB3 -0.12 -0.04 0.04 -0.04 3.06 2.89 2py1A4 PHE 17 HD2 -0.30 -0.01 -0.08 -0.04 7.28 6.85 2py1A4 PHE 17 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.21 2py1A4 PHE 17 HZ -0.04 0.04 -0.06 -0.04 7.32 7.23 2py1A4 GLU 18 H 0.06 0.09 -0.04 -0.55 8.60 8.16 2py1A4 GLU 18 HA -0.19 0.14 0.40 -0.75 4.29 3.90 2py1A4 GLU 18 HB2 0.00 0.03 -0.04 -0.04 2.09 2.05 2py1A4 GLU 18 HB3 -0.01 0.06 0.05 -0.04 1.99 2.06 2py1A4 GLU 18 HG2 0.17 0.02 -0.01 -0.04 2.34 2.48 2py1A4 GLU 18 HG3 0.08 -0.06 0.05 -0.04 2.34 2.38 2py1A4 ALA 19 H -0.03 0.07 -0.67 -0.55 8.40 7.22 2py1A4 ALA 19 HA -0.01 0.08 0.39 -0.75 4.34 4.05 2py1A4 ALA 19 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 2py1A4 PHE 20 H -0.01 0.31 -0.23 -0.55 8.34 7.86 2py1A4 PHE 20 HA -0.02 0.11 0.43 -0.75 4.62 4.40 2py1A4 PHE 20 HB2 -0.21 0.05 0.15 -0.04 3.15 3.10 2py1A4 PHE 20 HB3 -0.41 0.10 0.03 -0.04 3.06 2.74 2py1A4 PHE 20 HD2 0.13 0.04 -0.07 -0.04 7.28 7.33 2py1A4 PHE 20 HE2 0.04 -0.05 -0.29 -0.04 7.38 7.05 2py1A4 PHE 20 HZ -0.01 0.01 -0.14 -0.04 7.32 7.15 2py1A4 MET 21 H -0.15 0.18 -0.51 -0.55 8.47 7.44 2py1A4 MET 21 HA -0.11 0.13 0.57 -0.75 4.52 4.36 2py1A4 MET 21 HB2 -0.19 0.03 0.15 -0.04 2.15 2.09 2py1A4 MET 21 HB3 -0.09 0.01 -0.04 -0.04 2.03 1.87 2py1A4 MET 21 HG2 -0.15 -0.02 -0.05 -0.04 2.63 2.37 2py1A4 MET 21 HG3 -0.09 -0.00 -0.01 -0.04 2.56 2.41 2py1A4 MET 21 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 2py1A4 LYS 22 H -0.08 0.51 -0.02 -0.55 8.42 8.28 2py1A4 LYS 22 HA -0.05 0.05 0.53 -0.75 4.32 4.10 2py1A4 LYS 22 HB2 -0.03 0.00 0.11 -0.04 1.87 1.90 2py1A4 LYS 22 HB3 -0.03 0.06 0.15 -0.04 1.79 1.92 2py1A4 LYS 22 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2py1A4 LYS 22 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 2py1A4 LYS 22 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2py1A4 LYS 22 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2py1A4 LYS 22 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2py1A4 LYS 22 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2py1A4 ALA 23 H -0.11 0.32 -0.39 -0.55 8.40 7.67 2py1A4 ALA 23 HA -0.07 0.05 0.41 -0.75 4.34 3.98 2py1A4 ALA 23 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.23 2py1A4 ILE 24 H -0.14 0.16 -0.39 -0.55 8.25 7.32 2py1A4 ILE 24 HA -0.09 0.10 0.60 -0.75 4.18 4.04 2py1A4 ILE 24 HB -0.07 -0.05 0.02 -0.04 1.89 1.75 2py1A4 ILE 24 HG12 -0.13 0.03 0.23 -0.04 1.49 1.58 2py1A4 ILE 24 HG13 -0.07 0.07 -0.11 -0.04 1.21 1.06 2py1A4 ILE 24 HG23 -0.20 0.03 -0.04 -0.04 0.93 0.68 2py1A4 ILE 24 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.71 2py1A4 GLY 25 H -0.07 0.12 -0.28 -0.55 8.43 7.66 2py1A4 GLY 25 HA2 -0.03 0.05 0.26 -0.51 4.01 3.77 2py1A4 GLY 25 HA3 -0.03 0.12 0.72 -0.51 4.01 4.31 2py1A4 LEU 26 H -0.05 0.59 0.15 -0.55 8.37 8.52 2py1A4 LEU 26 HA -0.02 0.18 0.73 -0.75 4.35 4.49 2py1A4 LEU 26 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 2py1A4 LEU 26 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.47 2py1A4 LEU 26 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 2py1A4 LEU 26 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 2py1A4 LEU 26 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 2py1A4 PRO 27 HA -0.01 0.20 0.49 -0.51 4.44 4.62 2py1A4 PRO 27 HB2 0.00 -0.23 0.13 -0.04 2.28 2.14 2py1A4 PRO 27 HB3 -0.00 0.16 0.13 -0.04 2.02 2.26 2py1A4 PRO 27 HG2 0.00 -0.12 0.08 -0.04 2.03 1.95 2py1A4 PRO 27 HG3 0.00 0.17 0.10 -0.04 2.03 2.26 2py1A4 PRO 27 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 2py1A4 PRO 27 HD3 -0.01 0.37 0.28 -0.04 3.65 4.25 2py1A4 GLU 28 H 0.00 0.22 0.18 -0.55 8.60 8.45 2py1A4 GLU 28 HA 0.01 0.16 0.53 -0.75 4.29 4.24 2py1A4 GLU 28 HB2 0.01 0.08 0.10 -0.04 2.09 2.23 2py1A4 GLU 28 HB3 0.01 0.02 0.14 -0.04 1.99 2.11 2py1A4 GLU 28 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 2py1A4 GLU 28 HG3 0.01 -0.08 0.03 -0.04 2.34 2.27 2py1A4 GLU 29 H 0.01 0.10 -0.04 -0.55 8.60 8.12 2py1A4 GLU 29 HA 0.01 0.15 0.39 -0.75 4.29 4.09 2py1A4 GLU 29 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2py1A4 GLU 29 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 2py1A4 GLU 29 HG2 0.01 0.02 -0.21 -0.04 2.34 2.12 2py1A4 GLU 29 HG3 0.01 0.00 -0.14 -0.04 2.34 2.18 2py1A4 LEU 30 H 0.01 0.09 -0.27 -0.55 8.37 7.65 2py1A4 LEU 30 HA 0.02 0.14 0.46 -0.75 4.35 4.21 2py1A4 LEU 30 HB2 0.01 0.02 0.06 -0.04 1.64 1.70 2py1A4 LEU 30 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 2py1A4 LEU 30 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 2py1A4 LEU 30 HD13 0.01 0.03 0.01 -0.04 0.93 0.93 2py1A4 LEU 30 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2py1A4 ILE 31 H 0.02 0.31 -0.36 -0.55 8.25 7.67 2py1A4 ILE 31 HA 0.09 0.06 0.43 -0.75 4.18 4.00 2py1A4 ILE 31 HB 0.02 0.01 0.20 -0.04 1.89 2.09 2py1A4 ILE 31 HG12 -0.04 -0.08 -0.02 -0.04 1.49 1.31 2py1A4 ILE 31 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.06 2py1A4 ILE 31 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 2py1A4 ILE 31 HD13 -0.02 -0.03 -0.23 -0.04 0.88 0.56 2py1A4 GLN 32 H 0.03 0.87 -0.09 -0.55 8.47 8.74 2py1A4 GLN 32 HA 0.04 0.03 0.43 -0.75 4.36 4.10 2py1A4 GLN 32 HB2 0.02 -0.07 0.08 -0.04 2.15 2.14 2py1A4 GLN 32 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 2py1A4 GLN 32 HG2 0.01 0.03 -0.20 -0.04 2.40 2.20 2py1A4 GLN 32 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2py1A4 GLN 32 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2py1A4 GLN 32 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2py1A4 LYS 33 H 0.03 0.22 -0.52 -0.55 8.42 7.59 2py1A4 LYS 33 HA 0.02 0.10 0.54 -0.75 4.32 4.22 2py1A4 LYS 33 HB2 0.02 0.08 0.25 -0.04 1.87 2.18 2py1A4 LYS 33 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 2py1A4 LYS 33 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 2py1A4 LYS 33 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2py1A4 LYS 33 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2py1A4 LYS 33 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 2py1A4 LYS 33 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2py1A4 LYS 33 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 2py1A4 GLY 34 H 0.06 0.68 -0.04 -0.55 8.43 8.59 2py1A4 GLY 34 HA2 0.04 0.01 0.49 -0.51 4.01 4.04 2py1A4 GLY 34 HA3 0.10 0.05 0.35 -0.51 4.01 4.00 2py1A4 LYS 35 H 0.07 0.56 -0.21 -0.55 8.42 8.28 2py1A4 LYS 35 HA -0.11 0.02 0.38 -0.75 4.32 3.86 2py1A4 LYS 35 HB2 0.05 -0.11 0.07 -0.04 1.87 1.85 2py1A4 LYS 35 HB3 0.04 0.09 0.14 -0.04 1.79 2.01 2py1A4 LYS 35 HG2 -0.02 0.06 -0.20 -0.04 1.46 1.26 2py1A4 LYS 35 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 2py1A4 LYS 35 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 2py1A4 LYS 35 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2py1A4 LYS 35 HE2 -0.05 0.05 -0.00 -0.04 2.99 2.95 2py1A4 LYS 35 HE3 -0.06 -0.07 -0.01 -0.04 2.99 2.81 2py1A4 ASP 36 H 0.00 0.19 -0.84 -0.55 8.40 7.21 2py1A4 ASP 36 HA -0.02 0.06 0.50 -0.75 4.63 4.41 2py1A4 ASP 36 HB2 0.00 0.14 0.13 -0.04 2.71 2.94 2py1A4 ASP 36 HB3 0.00 0.14 0.03 -0.04 2.70 2.83 2py1A4 ILE 37 H -0.02 0.45 -0.59 -0.55 8.25 7.54 2py1A4 ILE 37 HA -0.02 0.10 0.91 -0.75 4.18 4.42 2py1A4 ILE 37 HB 0.00 0.05 0.23 -0.04 1.89 2.13 2py1A4 ILE 37 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 2py1A4 ILE 37 HG13 0.00 0.28 -0.06 -0.04 1.21 1.39 2py1A4 ILE 37 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2py1A4 ILE 37 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 2py1A4 LYS 38 H -0.03 0.17 0.04 -0.55 8.42 8.05 2py1A4 LYS 38 HA -0.06 0.06 0.34 -0.75 4.32 3.89 2py1A4 LYS 38 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.95 2py1A4 LYS 38 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2py1A4 LYS 38 HG2 -0.04 0.04 0.00 -0.04 1.46 1.42 2py1A4 LYS 38 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 2py1A4 LYS 38 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 2py1A4 LYS 38 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2py1A4 LYS 38 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2py1A4 LYS 38 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2py1A4 GLY 39 H -0.09 0.22 0.38 -0.55 8.43 8.39 2py1A4 GLY 39 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 2py1A4 GLY 39 HA3 -0.04 -0.02 0.39 -0.51 4.01 3.83 2py1A4 VAL 40 H -0.00 0.14 0.31 -0.55 8.24 8.14 2py1A4 VAL 40 HA 0.03 0.10 0.94 -0.75 4.13 4.45 2py1A4 VAL 40 HB 0.01 0.08 0.08 -0.04 2.12 2.25 2py1A4 VAL 40 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 2py1A4 VAL 40 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 2py1A4 SER 41 H 0.08 0.30 0.13 -0.55 8.46 8.41 2py1A4 SER 41 HA 0.03 0.21 1.03 -0.75 4.49 5.01 2py1A4 SER 41 HB2 0.22 0.03 -0.05 -0.04 3.95 4.11 2py1A4 SER 41 HB3 0.12 0.02 -0.10 -0.04 3.93 3.93 2py1A4 GLU 42 H -0.05 0.21 0.12 -0.55 8.60 8.33 2py1A4 GLU 42 HA 0.10 0.13 0.86 -0.75 4.29 4.62 2py1A4 GLU 42 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 2py1A4 GLU 42 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.83 2py1A4 GLU 42 HG2 0.04 0.07 0.04 -0.04 2.34 2.45 2py1A4 GLU 42 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 2py1A4 ILE 43 H 0.17 0.33 0.25 -0.55 8.25 8.46 2py1A4 ILE 43 HA 0.24 0.20 1.00 -0.75 4.18 4.87 2py1A4 ILE 43 HB 0.30 0.04 0.17 -0.04 1.89 2.36 2py1A4 ILE 43 HG12 0.47 0.02 -0.07 -0.04 1.49 1.86 2py1A4 ILE 43 HG13 0.31 -0.02 -0.37 -0.04 1.21 1.09 2py1A4 ILE 43 HG23 0.39 0.01 -0.20 -0.04 0.93 1.09 2py1A4 ILE 43 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.81 2py1A4 VAL 44 H -0.41 0.71 0.28 -0.55 8.24 8.27 2py1A4 VAL 44 HA -0.01 0.15 0.97 -0.75 4.13 4.49 2py1A4 VAL 44 HB -0.29 -0.10 0.22 -0.04 2.12 1.92 2py1A4 VAL 44 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 2py1A4 VAL 44 HG23 -0.08 0.04 -0.30 -0.04 0.95 0.57 2py1A4 GLN 45 H 0.07 0.27 0.17 -0.55 8.47 8.43 2py1A4 GLN 45 HA 0.21 0.24 0.99 -0.75 4.36 5.05 2py1A4 GLN 45 HB2 0.20 -0.05 -0.17 -0.04 2.15 2.10 2py1A4 GLN 45 HB3 0.12 -0.05 -0.05 -0.04 2.02 2.01 2py1A4 GLN 45 HG2 0.18 0.10 -0.10 -0.04 2.40 2.53 2py1A4 GLN 45 HG3 0.42 0.12 -0.04 -0.04 2.39 2.85 2py1A4 GLN 45 HE21 0.11 0.12 -0.14 -0.04 6.97 7.03 2py1A4 GLN 45 HE22 0.13 -0.01 -0.17 -0.04 7.69 7.60 2py1A4 ASN 46 H 0.12 0.80 0.08 -0.55 8.53 8.98 2py1A4 ASN 46 HA 0.02 0.15 0.86 -0.75 4.76 5.03 2py1A4 ASN 46 HB2 0.04 -0.03 -0.16 -0.04 2.88 2.69 2py1A4 ASN 46 HB3 0.03 -0.03 0.22 -0.04 2.79 2.97 2py1A4 ASN 46 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2py1A4 ASN 46 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 2py1A4 GLY 47 H 0.01 0.18 -0.02 -0.55 8.43 8.06 2py1A4 GLY 47 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 2py1A4 GLY 47 HA3 -0.06 0.07 0.65 -0.51 4.01 4.15 2py1A4 LYS 48 H -0.11 0.17 0.29 -0.55 8.42 8.23 2py1A4 LYS 48 HA 0.09 0.23 0.90 -0.75 4.32 4.78 2py1A4 LYS 48 HB2 0.05 -0.00 0.12 -0.04 1.87 2.00 2py1A4 LYS 48 HB3 0.16 -0.01 0.13 -0.04 1.79 2.03 2py1A4 LYS 48 HG2 0.02 -0.01 -0.24 -0.04 1.46 1.19 2py1A4 LYS 48 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 2py1A4 LYS 48 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 2py1A4 LYS 48 HD3 0.06 0.03 0.08 -0.04 1.68 1.81 2py1A4 LYS 48 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2py1A4 LYS 48 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2py1A4 HIS 49 H 0.04 0.23 0.05 -0.55 8.41 8.19 2py1A4 HIS 49 HA 0.14 0.21 0.93 -0.75 4.63 5.16 2py1A4 HIS 49 HB2 0.06 0.04 0.12 -0.04 3.26 3.44 2py1A4 HIS 49 HB3 0.08 0.02 -0.00 -0.04 3.20 3.26 2py1A4 HIS 49 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 2py1A4 HIS 49 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2py1A4 PHE 50 H 0.36 0.76 0.37 -0.55 8.34 9.28 2py1A4 PHE 50 HA 0.12 0.11 1.03 -0.75 4.62 5.12 2py1A4 PHE 50 HB2 0.09 -0.07 -0.06 -0.04 3.15 3.06 2py1A4 PHE 50 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 2py1A4 PHE 50 HD2 0.10 -0.10 -0.17 -0.04 7.28 7.07 2py1A4 PHE 50 HE2 0.04 -0.09 -0.16 -0.04 7.38 7.12 2py1A4 PHE 50 HZ 0.10 -0.04 -0.06 -0.04 7.32 7.28 2py1A4 LYS 51 H -0.36 0.26 0.17 -0.55 8.42 7.94 2py1A4 LYS 51 HA -0.09 0.15 1.09 -0.75 4.32 4.72 2py1A4 LYS 51 HB2 -0.09 -0.07 0.02 -0.04 1.87 1.69 2py1A4 LYS 51 HB3 -0.11 0.04 -0.01 -0.04 1.79 1.66 2py1A4 LYS 51 HG2 0.00 0.31 0.06 -0.04 1.46 1.78 2py1A4 LYS 51 HG3 0.02 -0.10 -0.06 -0.04 1.46 1.27 2py1A4 LYS 51 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 2py1A4 LYS 51 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.52 2py1A4 LYS 51 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 2py1A4 LYS 51 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 2py1A4 PHE 52 H 0.04 0.52 0.35 -0.55 8.34 8.70 2py1A4 PHE 52 HA -0.19 0.24 0.99 -0.75 4.62 4.90 2py1A4 PHE 52 HB2 0.24 -0.01 -0.19 -0.04 3.15 3.15 2py1A4 PHE 52 HB3 0.13 -0.01 -0.05 -0.04 3.06 3.09 2py1A4 PHE 52 HD2 0.18 0.03 -0.04 -0.04 7.28 7.40 2py1A4 PHE 52 HE2 0.12 -0.05 -0.08 -0.04 7.38 7.33 2py1A4 PHE 52 HZ 0.08 -0.05 -0.02 -0.04 7.32 7.29 2py1A4 THR 53 H -0.95 0.31 0.27 -0.55 8.28 7.36 2py1A4 THR 53 HA -0.25 0.31 1.05 -0.75 4.39 4.74 2py1A4 THR 53 HB -0.23 -0.07 0.12 -0.04 4.32 4.10 2py1A4 THR 53 HG23 -0.12 0.01 -0.04 -0.04 1.22 1.03 2py1A4 ILE 54 H -0.16 0.12 0.27 -0.55 8.25 7.92 2py1A4 ILE 54 HA -0.19 0.19 1.00 -0.75 4.18 4.43 2py1A4 ILE 54 HB -0.00 -0.04 0.05 -0.04 1.89 1.86 2py1A4 ILE 54 HG12 0.23 0.06 -0.13 -0.04 1.49 1.61 2py1A4 ILE 54 HG13 -0.14 -0.11 -0.52 -0.04 1.21 0.40 2py1A4 ILE 54 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.86 2py1A4 ILE 54 HD13 0.15 0.02 -0.12 -0.04 0.88 0.89 2py1A4 THR 55 H -0.02 0.20 0.04 -0.55 8.28 7.96 2py1A4 THR 55 HA -0.01 0.55 0.98 -0.75 4.39 5.16 2py1A4 THR 55 HB -0.01 0.05 0.22 -0.04 4.32 4.54 2py1A4 THR 55 HG23 -0.00 -0.04 0.05 -0.04 1.22 1.18 2py1A4 ALA 56 H 0.03 0.29 -0.25 -0.55 8.40 7.92 2py1A4 ALA 56 HA 0.06 0.19 0.97 -0.75 4.34 4.80 2py1A4 ALA 56 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 2py1A4 GLY 57 H 0.04 0.16 0.02 -0.55 8.43 8.10 2py1A4 GLY 57 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 2py1A4 GLY 57 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 2py1A4 SER 58 H 0.02 0.05 -0.00 -0.55 8.46 7.97 2py1A4 SER 58 HA 0.00 0.04 0.26 -0.75 4.49 4.04 2py1A4 SER 58 HB2 0.01 -0.05 -0.14 -0.04 3.95 3.73 2py1A4 SER 58 HB3 0.01 0.15 0.04 -0.04 3.93 4.09 2py1A4 LYS 59 H 0.01 -0.08 -0.54 -0.55 8.42 7.26 2py1A4 LYS 59 HA 0.00 0.21 0.86 -0.75 4.32 4.64 2py1A4 LYS 59 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2py1A4 LYS 59 HB3 0.01 0.15 -0.23 -0.04 1.79 1.68 2py1A4 LYS 59 HG2 0.02 -0.10 -0.37 -0.04 1.46 0.97 2py1A4 LYS 59 HG3 0.01 0.02 -0.46 -0.04 1.46 0.99 2py1A4 LYS 59 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2py1A4 LYS 59 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 2py1A4 LYS 59 HE2 0.03 -0.11 -0.15 -0.04 2.99 2.73 2py1A4 LYS 59 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 2py1A4 VAL 60 H -0.00 0.22 0.19 -0.55 8.24 8.10 2py1A4 VAL 60 HA -0.03 0.50 1.02 -0.75 4.13 4.87 2py1A4 VAL 60 HB -0.02 -0.02 -0.06 -0.04 2.12 1.98 2py1A4 VAL 60 HG13 -0.05 -0.01 0.03 -0.04 0.97 0.90 2py1A4 VAL 60 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.67 2py1A4 ILE 61 H -0.04 0.14 0.29 -0.55 8.25 8.09 2py1A4 ILE 61 HA 0.00 0.16 0.89 -0.75 4.18 4.48 2py1A4 ILE 61 HB 0.01 -0.09 0.05 -0.04 1.89 1.83 2py1A4 ILE 61 HG12 0.02 0.09 0.01 -0.04 1.49 1.57 2py1A4 ILE 61 HG13 0.01 -0.05 -0.53 -0.04 1.21 0.61 2py1A4 ILE 61 HG23 0.05 0.02 -0.13 -0.04 0.93 0.82 2py1A4 ILE 61 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 2py1A4 GLN 62 H 0.01 0.18 0.15 -0.55 8.47 8.27 2py1A4 GLN 62 HA 0.00 0.22 0.98 -0.75 4.36 4.80 2py1A4 GLN 62 HB2 0.01 0.01 0.02 -0.04 2.15 2.14 2py1A4 GLN 62 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 2py1A4 GLN 62 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 2py1A4 GLN 62 HG3 0.01 -0.02 0.27 -0.04 2.39 2.61 2py1A4 GLN 62 HE21 0.01 0.00 0.05 -0.04 6.97 6.99 2py1A4 GLN 62 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2py1A4 ASN 63 H 0.04 0.39 0.27 -0.55 8.53 8.69 2py1A4 ASN 63 HA 0.05 0.10 0.68 -0.75 4.76 4.84 2py1A4 ASN 63 HB2 0.14 -0.00 -0.17 -0.04 2.88 2.81 2py1A4 ASN 63 HB3 0.16 0.04 -0.12 -0.04 2.79 2.83 2py1A4 ASN 63 HD21 0.12 -0.03 -0.20 -0.04 7.03 6.88 2py1A4 ASN 63 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 2py1A4 GLU 64 H 0.05 0.19 0.18 -0.55 8.60 8.48 2py1A4 GLU 64 HA 0.10 0.20 1.11 -0.75 4.29 4.95 2py1A4 GLU 64 HB2 0.05 0.03 -0.02 -0.04 2.09 2.11 2py1A4 GLU 64 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 2py1A4 GLU 64 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 2py1A4 GLU 64 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 2py1A4 PHE 65 H 0.29 0.70 0.35 -0.55 8.34 9.12 2py1A4 PHE 65 HA 0.06 0.11 0.88 -0.75 4.62 4.92 2py1A4 PHE 65 HB2 0.24 -0.05 -0.21 -0.04 3.15 3.09 2py1A4 PHE 65 HB3 0.36 0.02 -0.01 -0.04 3.06 3.39 2py1A4 PHE 65 HD2 0.06 0.06 -0.15 -0.04 7.28 7.21 2py1A4 PHE 65 HE2 -0.07 -0.00 0.04 -0.04 7.38 7.31 2py1A4 PHE 65 HZ -0.11 0.06 -0.24 -0.04 7.32 6.99 2py1A4 THR 66 H 0.00 0.20 0.16 -0.55 8.28 8.10 2py1A4 THR 66 HA 0.19 0.22 1.07 -0.75 4.39 5.13 2py1A4 THR 66 HB -0.04 -0.00 0.01 -0.04 4.32 4.24 2py1A4 THR 66 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2py1A4 VAL 67 H 0.15 0.29 0.26 -0.55 8.24 8.39 2py1A4 VAL 67 HA 0.12 0.19 0.89 -0.75 4.13 4.58 2py1A4 VAL 67 HB 0.06 -0.00 0.06 -0.04 2.12 2.20 2py1A4 VAL 67 HG13 0.01 0.04 0.00 -0.04 0.97 0.98 2py1A4 VAL 67 HG23 0.09 0.05 0.03 -0.04 0.95 1.07 2py1A4 GLY 68 H 0.05 0.35 0.25 -0.55 8.43 8.54 2py1A4 GLY 68 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 2py1A4 GLY 68 HA3 0.03 0.11 0.59 -0.51 4.01 4.23 2py1A4 GLU 69 H 0.06 0.16 -0.74 -0.55 8.60 7.54 2py1A4 GLU 69 HA -0.00 0.18 0.96 -0.75 4.29 4.68 2py1A4 GLU 69 HB2 -0.02 -0.03 -0.14 -0.04 2.09 1.86 2py1A4 GLU 69 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2py1A4 GLU 69 HG2 0.01 -0.02 -0.54 -0.04 2.34 1.75 2py1A4 GLU 69 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2py1A4 GLU 70 H -0.04 0.12 0.13 -0.55 8.60 8.27 2py1A4 GLU 70 HA -0.02 0.20 0.78 -0.75 4.29 4.49 2py1A4 GLU 70 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 2py1A4 GLU 70 HB3 -0.06 -0.02 -0.09 -0.04 1.99 1.77 2py1A4 GLU 70 HG2 -0.05 -0.00 -0.48 -0.04 2.34 1.77 2py1A4 GLU 70 HG3 -0.00 -0.02 -0.43 -0.04 2.34 1.85 2py1A4 CYS 71 H -0.26 0.68 0.41 -0.55 8.50 8.78 2py1A4 CYS 71 HA -0.27 0.17 0.99 -0.75 4.58 4.72 2py1A4 CYS 71 HB2 -1.55 -0.01 0.07 -0.04 2.97 1.45 2py1A4 CYS 71 HB3 -0.54 0.05 0.12 -0.04 2.97 2.56 2py1A4 GLU 72 H -0.16 0.20 0.16 -0.55 8.60 8.26 2py1A4 GLU 72 HA -0.09 0.35 1.18 -0.75 4.29 4.97 2py1A4 GLU 72 HB2 -0.06 -0.04 -0.16 -0.04 2.09 1.78 2py1A4 GLU 72 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.97 2py1A4 GLU 72 HG2 -0.02 -0.03 -0.30 -0.04 2.34 1.95 2py1A4 GLU 72 HG3 -0.02 0.15 -0.36 -0.04 2.34 2.06 2py1A4 LEU 73 H -0.02 0.44 0.30 -0.55 8.37 8.55 2py1A4 LEU 73 HA 0.04 0.18 0.94 -0.75 4.35 4.76 2py1A4 LEU 73 HB2 0.15 0.03 -0.02 -0.04 1.64 1.76 2py1A4 LEU 73 HB3 0.11 -0.02 -0.18 -0.04 1.64 1.51 2py1A4 LEU 73 HG 0.15 -0.08 -0.15 -0.04 1.64 1.53 2py1A4 LEU 73 HD13 0.24 0.01 -0.34 -0.04 0.93 0.80 2py1A4 LEU 73 HD23 0.28 -0.01 -0.12 -0.04 0.89 1.00 2py1A4 GLU 74 H 0.07 0.16 0.07 -0.55 8.60 8.36 2py1A4 GLU 74 HA 0.06 0.28 0.60 -0.75 4.29 4.48 2py1A4 GLU 74 HB2 0.06 0.00 0.07 -0.04 2.09 2.19 2py1A4 GLU 74 HB3 0.06 -0.12 -0.16 -0.04 1.99 1.72 2py1A4 GLU 74 HG2 0.03 0.03 -0.05 -0.04 2.34 2.32 2py1A4 GLU 74 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 2py1A4 THR 75 H 0.10 0.44 0.27 -0.55 8.28 8.53 2py1A4 THR 75 HA 0.20 0.07 0.30 -0.75 4.39 4.21 2py1A4 THR 75 HB 0.09 -0.24 0.17 -0.04 4.32 4.29 2py1A4 THR 75 HG23 0.12 0.01 -0.04 -0.04 1.22 1.27 2py1A4 MET 76 H 0.07 -0.18 -0.05 -0.55 8.47 7.77 2py1A4 MET 76 HA 0.08 0.17 0.28 -0.75 4.52 4.29 2py1A4 MET 76 HB2 0.10 0.13 -0.48 -0.04 2.15 1.86 2py1A4 MET 76 HB3 0.06 -0.02 -0.14 -0.04 2.03 1.88 2py1A4 MET 76 HG2 0.07 -0.04 -0.02 -0.04 2.63 2.60 2py1A4 MET 76 HG3 0.06 -0.02 0.08 -0.04 2.56 2.65 2py1A4 MET 76 HE3 0.14 -0.03 -0.03 -0.04 2.10 2.14 2py1A4 THR 77 H 0.04 0.06 0.11 -0.55 8.28 7.95 2py1A4 THR 77 HA 0.02 0.26 0.64 -0.75 4.39 4.56 2py1A4 THR 77 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 2py1A4 THR 77 HG23 0.01 0.04 0.12 -0.04 1.22 1.34 2py1A4 GLY 78 H 0.04 -0.04 -0.60 -0.55 8.43 7.29 2py1A4 GLY 78 HA2 0.03 0.07 0.20 -0.51 4.01 3.80 2py1A4 GLY 78 HA3 0.02 0.24 0.69 -0.51 4.01 4.45 2py1A4 GLU 79 H 0.03 0.02 -0.43 -0.55 8.60 7.67 2py1A4 GLU 79 HA 0.02 0.10 0.32 -0.75 4.29 3.97 2py1A4 GLU 79 HB2 0.04 -0.14 0.07 -0.04 2.09 2.02 2py1A4 GLU 79 HB3 0.03 0.06 -0.05 -0.04 1.99 2.00 2py1A4 GLU 79 HG2 0.02 0.06 -0.02 -0.04 2.34 2.35 2py1A4 GLU 79 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 2py1A4 LYS 80 H 0.02 0.19 0.16 -0.55 8.42 8.23 2py1A4 LYS 80 HA 0.03 0.19 0.87 -0.75 4.32 4.65 2py1A4 LYS 80 HB2 0.00 0.01 -0.12 -0.04 1.87 1.72 2py1A4 LYS 80 HB3 0.02 0.10 -0.07 -0.04 1.79 1.80 2py1A4 LYS 80 HG2 0.01 -0.07 0.23 -0.04 1.46 1.59 2py1A4 LYS 80 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.42 2py1A4 LYS 80 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2py1A4 LYS 80 HD3 0.01 0.08 0.02 -0.04 1.68 1.76 2py1A4 LYS 80 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2py1A4 LYS 80 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2py1A4 VAL 81 H 0.02 0.44 0.19 -0.55 8.24 8.33 2py1A4 VAL 81 HA -0.01 0.20 0.97 -0.75 4.13 4.54 2py1A4 VAL 81 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 2py1A4 VAL 81 HG13 0.04 0.02 -0.20 -0.04 0.97 0.79 2py1A4 VAL 81 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 2py1A4 LYS 82 H -0.04 0.16 0.13 -0.55 8.42 8.11 2py1A4 LYS 82 HA -0.09 0.28 0.87 -0.75 4.32 4.63 2py1A4 LYS 82 HB2 -0.07 0.03 -0.15 -0.04 1.87 1.65 2py1A4 LYS 82 HB3 -0.06 -0.01 -0.10 -0.04 1.79 1.58 2py1A4 LYS 82 HG2 -0.04 -0.05 0.22 -0.04 1.46 1.55 2py1A4 LYS 82 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 2py1A4 LYS 82 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2py1A4 LYS 82 HD3 -0.02 -0.03 0.08 -0.04 1.68 1.67 2py1A4 LYS 82 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2py1A4 LYS 82 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2py1A4 THR 83 H -0.12 0.63 0.44 -0.55 8.28 8.68 2py1A4 THR 83 HA -0.14 0.15 0.95 -0.75 4.39 4.59 2py1A4 THR 83 HB -0.40 0.03 0.06 -0.04 4.32 3.98 2py1A4 THR 83 HG23 -1.15 -0.02 0.01 -0.04 1.22 0.03 2py1A4 VAL 84 H -0.02 0.21 0.27 -0.55 8.24 8.14 2py1A4 VAL 84 HA 0.16 0.23 1.03 -0.75 4.13 4.79 2py1A4 VAL 84 HB 0.01 -0.01 -0.09 -0.04 2.12 1.98 2py1A4 VAL 84 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2py1A4 VAL 84 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 2py1A4 VAL 85 H 0.17 0.29 0.20 -0.55 8.24 8.35 2py1A4 VAL 85 HA -0.10 0.17 0.96 -0.75 4.13 4.41 2py1A4 VAL 85 HB -0.48 0.01 -0.02 -0.04 2.12 1.59 2py1A4 VAL 85 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.79 2py1A4 VAL 85 HG23 -0.37 -0.00 -0.15 -0.04 0.95 0.39 2py1A4 GLN 86 H -0.06 0.97 0.39 -0.55 8.47 9.22 2py1A4 GLN 86 HA -0.01 0.15 1.06 -0.75 4.36 4.80 2py1A4 GLN 86 HB2 -0.02 0.10 0.07 -0.04 2.15 2.26 2py1A4 GLN 86 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 2py1A4 GLN 86 HG2 -0.00 -0.01 0.14 -0.04 2.40 2.48 2py1A4 GLN 86 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 2py1A4 GLN 86 HE21 -0.00 0.01 0.04 -0.04 6.97 6.98 2py1A4 GLN 86 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2py1A4 LEU 87 H -0.01 0.19 0.23 -0.55 8.37 8.23 2py1A4 LEU 87 HA -0.03 0.32 1.19 -0.75 4.35 5.08 2py1A4 LEU 87 HB2 -0.01 0.05 0.05 -0.04 1.64 1.70 2py1A4 LEU 87 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2py1A4 LEU 87 HG -0.00 -0.07 0.11 -0.04 1.64 1.64 2py1A4 LEU 87 HD13 0.00 0.01 -0.29 -0.04 0.93 0.62 2py1A4 LEU 87 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2py1A4 GLU 88 H -0.02 0.82 0.35 -0.55 8.60 9.20 2py1A4 GLU 88 HA -0.01 0.19 0.78 -0.75 4.29 4.49 2py1A4 GLU 88 HB2 -0.02 -0.02 -0.24 -0.04 2.09 1.76 2py1A4 GLU 88 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.81 2py1A4 GLU 88 HG2 -0.01 -0.02 0.15 -0.04 2.34 2.41 2py1A4 GLU 88 HG3 -0.01 0.07 -0.06 -0.04 2.34 2.29 2py1A4 GLY 89 H -0.01 0.14 0.14 -0.55 8.43 8.16 2py1A4 GLY 89 HA2 -0.00 0.07 0.34 -0.51 4.01 3.90 2py1A4 GLY 89 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.94 2py1A4 ASP 90 H 0.00 0.05 0.23 -0.55 8.40 8.14 2py1A4 ASP 90 HA 0.02 0.25 0.93 -0.75 4.63 5.08 2py1A4 ASP 90 HB2 0.01 -0.06 0.07 -0.04 2.71 2.70 2py1A4 ASP 90 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 2py1A4 ASN 91 H 0.00 -0.03 0.09 -0.55 8.53 8.04 2py1A4 ASN 91 HA 0.05 0.12 0.46 -0.75 4.76 4.63 2py1A4 ASN 91 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.93 2py1A4 ASN 91 HB3 0.11 0.15 0.04 -0.04 2.79 3.06 2py1A4 ASN 91 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 2py1A4 ASN 91 HD22 -0.05 -0.05 0.05 -0.04 7.74 7.65 2py1A4 LYS 92 H -0.01 0.42 0.20 -0.55 8.42 8.47 2py1A4 LYS 92 HA -0.05 -0.03 0.95 -0.75 4.32 4.43 2py1A4 LYS 92 HB2 -0.03 -0.04 -0.04 -0.04 1.87 1.73 2py1A4 LYS 92 HB3 -0.05 0.14 0.14 -0.04 1.79 1.98 2py1A4 LYS 92 HG2 -0.04 0.26 -0.43 -0.04 1.46 1.22 2py1A4 LYS 92 HG3 -0.02 -0.20 -0.14 -0.04 1.46 1.06 2py1A4 LYS 92 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 2py1A4 LYS 92 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 2py1A4 LYS 92 HE2 -0.03 0.06 -0.02 -0.04 2.99 2.96 2py1A4 LYS 92 HE3 -0.02 -0.13 0.00 -0.04 2.99 2.80 2py1A4 LEU 93 H -0.08 0.26 0.01 -0.55 8.37 8.01 2py1A4 LEU 93 HA -0.08 0.32 1.16 -0.75 4.35 5.00 2py1A4 LEU 93 HB2 -0.14 -0.08 -0.02 -0.04 1.64 1.36 2py1A4 LEU 93 HB3 -0.18 -0.01 -0.09 -0.04 1.64 1.32 2py1A4 LEU 93 HG -0.22 -0.00 -0.15 -0.04 1.64 1.23 2py1A4 LEU 93 HD13 -0.11 0.02 -0.13 -0.04 0.93 0.67 2py1A4 LEU 93 HD23 -0.05 -0.00 -0.32 -0.04 0.89 0.47 2py1A4 VAL 94 H -0.07 1.08 0.31 -0.55 8.24 9.01 2py1A4 VAL 94 HA -0.06 0.06 1.07 -0.75 4.13 4.45 2py1A4 VAL 94 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 2py1A4 VAL 94 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.88 2py1A4 VAL 94 HG23 -0.04 0.03 -0.28 -0.04 0.95 0.61 2py1A4 THR 95 H -0.04 0.25 0.08 -0.55 8.28 8.03 2py1A4 THR 95 HA -0.02 0.39 1.09 -0.75 4.39 5.10 2py1A4 THR 95 HB -0.14 -0.01 -0.05 -0.04 4.32 4.08 2py1A4 THR 95 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 2py1A4 THR 96 H 0.02 0.29 0.32 -0.55 8.28 8.36 2py1A4 THR 96 HA 0.16 -0.00 1.09 -0.75 4.39 4.89 2py1A4 THR 96 HB 0.03 -0.02 0.08 -0.04 4.32 4.36 2py1A4 THR 96 HG23 0.05 0.06 0.18 -0.04 1.22 1.47 2py1A4 PHE 97 H 0.23 0.99 0.38 -0.55 8.34 9.38 2py1A4 PHE 97 HA 0.03 0.15 0.84 -0.75 4.62 4.88 2py1A4 PHE 97 HB2 0.01 -0.01 -0.14 -0.04 3.15 2.98 2py1A4 PHE 97 HB3 0.03 0.03 -0.04 -0.04 3.06 3.04 2py1A4 PHE 97 HD2 0.02 -0.11 -0.43 -0.04 7.28 6.72 2py1A4 PHE 97 HE2 -0.01 -0.00 -0.16 -0.04 7.38 7.16 2py1A4 PHE 97 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 2py1A4 LYS 98 H 0.10 0.12 0.07 -0.55 8.42 8.16 2py1A4 LYS 98 HA 0.04 0.02 0.41 -0.75 4.32 4.04 2py1A4 LYS 98 HB2 0.04 -0.04 0.13 -0.04 1.87 1.97 2py1A4 LYS 98 HB3 0.07 0.02 0.09 -0.04 1.79 1.93 2py1A4 LYS 98 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2py1A4 LYS 98 HG3 0.03 0.01 -0.01 -0.04 1.46 1.44 2py1A4 LYS 98 HD2 0.03 0.03 -0.48 -0.04 1.69 1.23 2py1A4 LYS 98 HD3 0.03 -0.12 0.05 -0.04 1.68 1.60 2py1A4 LYS 98 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2py1A4 LYS 98 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2py1A4 ASN 99 H 0.04 0.11 0.24 -0.55 8.53 8.37 2py1A4 ASN 99 HA 0.03 0.00 0.34 -0.75 4.76 4.38 2py1A4 ASN 99 HB2 0.02 -0.07 -0.11 -0.04 2.88 2.68 2py1A4 ASN 99 HB3 0.02 0.10 0.03 -0.04 2.79 2.90 2py1A4 ASN 99 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2py1A4 ASN 99 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2py1A4 ILE 100 H 0.09 0.86 -0.71 -0.55 8.25 7.94 2py1A4 ILE 100 HA 0.04 0.13 0.84 -0.75 4.18 4.44 2py1A4 ILE 100 HB 0.20 -0.19 -0.26 -0.04 1.89 1.58 2py1A4 ILE 100 HG12 0.02 0.14 0.09 -0.04 1.49 1.69 2py1A4 ILE 100 HG13 0.05 0.12 -0.51 -0.04 1.21 0.82 2py1A4 ILE 100 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 2py1A4 ILE 100 HD13 0.07 -0.04 -0.04 -0.04 0.88 0.83 2py1A4 LYS 101 H 0.01 0.20 0.09 -0.55 8.42 8.18 2py1A4 LYS 101 HA 0.04 0.10 1.00 -0.75 4.32 4.71 2py1A4 LYS 101 HB2 0.01 0.02 -0.01 -0.04 1.87 1.84 2py1A4 LYS 101 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.81 2py1A4 LYS 101 HG2 -0.03 -0.05 -0.21 -0.04 1.46 1.13 2py1A4 LYS 101 HG3 -0.01 0.14 -0.23 -0.04 1.46 1.32 2py1A4 LYS 101 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.56 2py1A4 LYS 101 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 2py1A4 LYS 101 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.82 2py1A4 LYS 101 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2py1A4 SER 102 H 0.05 0.23 0.38 -0.55 8.46 8.58 2py1A4 SER 102 HA -0.10 0.20 1.00 -0.75 4.49 4.83 2py1A4 SER 102 HB2 0.17 -0.12 -0.12 -0.04 3.95 3.84 2py1A4 SER 102 HB3 0.00 -0.06 -0.06 -0.04 3.93 3.78 2py1A4 VAL 103 H -0.11 0.29 0.21 -0.55 8.24 8.08 2py1A4 VAL 103 HA -0.06 0.09 0.90 -0.75 4.13 4.30 2py1A4 VAL 103 HB -0.08 -0.06 0.00 -0.04 2.12 1.95 2py1A4 VAL 103 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.70 2py1A4 VAL 103 HG23 -0.04 0.05 -0.17 -0.04 0.95 0.74 2py1A4 THR 104 H -0.08 0.49 0.43 -0.55 8.28 8.56 2py1A4 THR 104 HA -0.11 0.17 1.13 -0.75 4.39 4.82 2py1A4 THR 104 HB -0.13 -0.11 0.10 -0.04 4.32 4.13 2py1A4 THR 104 HG23 -0.16 0.00 -0.00 -0.04 1.22 1.02 2py1A4 GLU 105 H -0.11 0.39 0.29 -0.55 8.60 8.63 2py1A4 GLU 105 HA -0.08 0.06 1.05 -0.75 4.29 4.58 2py1A4 GLU 105 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 2py1A4 GLU 105 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.90 2py1A4 GLU 105 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 2py1A4 GLU 105 HG3 -0.06 0.22 -0.27 -0.04 2.34 2.19 2py1A4 LEU 106 H -0.08 0.38 0.37 -0.55 8.37 8.50 2py1A4 LEU 106 HA -0.14 0.12 0.98 -0.75 4.35 4.55 2py1A4 LEU 106 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.49 2py1A4 LEU 106 HB3 -0.21 -0.01 0.05 -0.04 1.64 1.43 2py1A4 LEU 106 HG -0.10 -0.01 -0.11 -0.04 1.64 1.38 2py1A4 LEU 106 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 2py1A4 LEU 106 HD23 -0.27 0.00 -0.05 -0.04 0.89 0.53 2py1A4 ASN 107 H -0.12 0.31 0.25 -0.55 8.53 8.42 2py1A4 ASN 107 HA -0.10 0.16 1.01 -0.75 4.76 5.07 2py1A4 ASN 107 HB2 -0.06 0.05 0.06 -0.04 2.88 2.89 2py1A4 ASN 107 HB3 -0.04 -0.29 0.17 -0.04 2.79 2.59 2py1A4 ASN 107 HD21 -0.03 -0.07 -0.09 -0.04 7.03 6.81 2py1A4 ASN 107 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2py1A4 GLY 108 H -0.11 0.20 0.08 -0.55 8.43 8.06 2py1A4 GLY 108 HA2 -0.08 0.06 0.41 -0.51 4.01 3.89 2py1A4 GLY 108 HA3 -0.06 0.05 0.41 -0.51 4.01 3.91 2py1A4 ASP 109 H 0.01 0.63 0.36 -0.55 8.40 8.85 2py1A4 ASP 109 HA 0.01 -0.01 0.39 -0.75 4.63 4.26 2py1A4 ASP 109 HB2 -0.01 -0.05 -0.47 -0.04 2.71 2.14 2py1A4 ASP 109 HB3 0.00 -0.04 -0.08 -0.04 2.70 2.55 2py1A4 ILE 110 H -0.01 0.23 0.03 -0.55 8.25 7.95 2py1A4 ILE 110 HA 0.02 0.27 1.06 -0.75 4.18 4.77 2py1A4 ILE 110 HB -0.02 -0.04 0.02 -0.04 1.89 1.81 2py1A4 ILE 110 HG12 -0.00 -0.15 -0.53 -0.04 1.49 0.77 2py1A4 ILE 110 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.06 2py1A4 ILE 110 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2py1A4 ILE 110 HD13 0.01 0.09 -0.00 -0.04 0.88 0.93 2py1A4 ILE 111 H -0.00 0.46 0.30 -0.55 8.25 8.45 2py1A4 ILE 111 HA -0.10 0.17 0.99 -0.75 4.18 4.49 2py1A4 ILE 111 HB -0.07 -0.04 -0.19 -0.04 1.89 1.55 2py1A4 ILE 111 HG12 -0.29 0.03 -0.00 -0.04 1.49 1.19 2py1A4 ILE 111 HG13 -0.20 0.04 0.25 -0.04 1.21 1.26 2py1A4 ILE 111 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.56 2py1A4 ILE 111 HD13 -0.96 -0.02 -0.07 -0.04 0.88 -0.22 2py1A4 THR 112 H -0.09 0.27 0.23 -0.55 8.28 8.15 2py1A4 THR 112 HA -0.05 0.45 1.17 -0.75 4.39 5.21 2py1A4 THR 112 HB -0.04 -0.05 -0.07 -0.04 4.32 4.11 2py1A4 THR 112 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.05 2py1A4 ASN 113 H -0.07 0.37 0.35 -0.55 8.53 8.63 2py1A4 ASN 113 HA -0.12 0.26 1.17 -0.75 4.76 5.30 2py1A4 ASN 113 HB2 -0.10 -0.01 -0.07 -0.04 2.88 2.66 2py1A4 ASN 113 HB3 -0.09 -0.03 0.06 -0.04 2.79 2.69 2py1A4 ASN 113 HD21 -0.07 -0.02 -0.07 -0.04 7.03 6.83 2py1A4 ASN 113 HD22 -0.13 -0.01 -0.07 -0.04 7.74 7.50 2py1A4 THR 114 H -0.16 0.42 0.32 -0.55 8.28 8.31 2py1A4 THR 114 HA -0.29 0.21 0.99 -0.75 4.39 4.54 2py1A4 THR 114 HB -0.15 0.03 -0.02 -0.04 4.32 4.14 2py1A4 THR 114 HG23 -0.10 -0.02 -0.12 -0.04 1.22 0.94 2py1A4 MET 115 H -0.63 0.58 0.33 -0.55 8.47 8.20 2py1A4 MET 115 HA -0.34 0.15 0.91 -0.75 4.52 4.48 2py1A4 MET 115 HB2 -2.25 0.07 0.04 -0.04 2.15 -0.03 2py1A4 MET 115 HB3 -1.03 -0.03 -0.04 -0.04 2.03 0.89 2py1A4 MET 115 HG2 -0.38 0.11 0.04 -0.04 2.63 2.36 2py1A4 MET 115 HG3 -0.44 -0.01 -0.22 -0.04 2.56 1.85 2py1A4 MET 115 HE3 -0.15 0.00 -0.06 -0.04 2.10 1.86 2py1A4 THR 116 H -0.04 0.27 0.13 -0.55 8.28 8.08 2py1A4 THR 116 HA 0.12 0.28 1.00 -0.75 4.39 5.04 2py1A4 THR 116 HB -0.03 0.00 -0.14 -0.04 4.32 4.11 2py1A4 THR 116 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 2py1A4 LEU 117 H 0.11 0.55 0.14 -0.55 8.37 8.62 2py1A4 LEU 117 HA -0.06 0.15 0.76 -0.75 4.35 4.46 2py1A4 LEU 117 HB2 -0.45 -0.01 -0.27 -0.04 1.64 0.87 2py1A4 LEU 117 HB3 -0.75 0.02 0.08 -0.04 1.64 0.95 2py1A4 LEU 117 HG -0.15 0.04 0.04 -0.04 1.64 1.53 2py1A4 LEU 117 HD13 -0.57 -0.01 -0.06 -0.04 0.93 0.25 2py1A4 LEU 117 HD23 -0.19 -0.02 -0.18 -0.04 0.89 0.46 2py1A4 GLY 118 H -0.05 0.25 0.04 -0.55 8.43 8.13 2py1A4 GLY 118 HA2 -0.04 0.07 0.40 -0.51 4.01 3.94 2py1A4 GLY 118 HA3 -0.06 0.15 0.61 -0.51 4.01 4.21 2py1A4 ASP 119 H -0.00 0.19 -0.75 -0.55 8.40 7.29 2py1A4 ASP 119 HA 0.00 0.04 0.19 -0.75 4.63 4.11 2py1A4 ASP 119 HB2 -0.00 0.19 0.41 -0.04 2.71 3.26 2py1A4 ASP 119 HB3 -0.00 -0.05 -0.35 -0.04 2.70 2.26 2py1A4 ILE 120 H 0.02 0.23 0.08 -0.55 8.25 8.03 2py1A4 ILE 120 HA 0.05 0.13 0.72 -0.75 4.18 4.32 2py1A4 ILE 120 HB 0.07 0.04 0.12 -0.04 1.89 2.08 2py1A4 ILE 120 HG12 0.03 0.02 -0.01 -0.04 1.49 1.48 2py1A4 ILE 120 HG13 0.02 -0.07 -0.10 -0.04 1.21 1.02 2py1A4 ILE 120 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.88 2py1A4 ILE 120 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 2py1A4 VAL 121 H 0.06 0.20 0.24 -0.55 8.24 8.19 2py1A4 VAL 121 HA 0.07 0.31 1.21 -0.75 4.13 4.96 2py1A4 VAL 121 HB 0.00 -0.03 -0.06 -0.04 2.12 2.00 2py1A4 VAL 121 HG13 0.01 -0.00 0.07 -0.04 0.97 1.00 2py1A4 VAL 121 HG23 -0.09 0.03 -0.24 -0.04 0.95 0.61 2py1A4 PHE 122 H -0.14 0.79 0.46 -0.55 8.34 8.90 2py1A4 PHE 122 HA 0.01 0.13 1.04 -0.75 4.62 5.05 2py1A4 PHE 122 HB2 0.02 0.25 0.16 -0.04 3.15 3.54 2py1A4 PHE 122 HB3 0.05 -0.04 0.01 -0.04 3.06 3.04 2py1A4 PHE 122 HD2 0.00 0.09 -0.23 -0.04 7.28 7.10 2py1A4 PHE 122 HE2 -1.31 -0.01 -0.12 -0.04 7.38 5.90 2py1A4 PHE 122 HZ -0.43 0.00 -0.08 -0.04 7.32 6.77 2py1A4 LYS 123 H 0.18 0.15 0.24 -0.55 8.42 8.43 2py1A4 LYS 123 HA -0.12 0.36 1.11 -0.75 4.32 4.91 2py1A4 LYS 123 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 2py1A4 LYS 123 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.75 2py1A4 LYS 123 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.26 2py1A4 LYS 123 HG3 -0.07 -0.05 -0.43 -0.04 1.46 0.87 2py1A4 LYS 123 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 2py1A4 LYS 123 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2py1A4 LYS 123 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2py1A4 LYS 123 HE3 -0.02 0.00 -0.16 -0.04 2.99 2.77 2py1A4 ARG 124 H -0.00 0.35 0.32 -0.55 8.46 8.58 2py1A4 ARG 124 HA 0.10 0.15 1.11 -0.75 4.34 4.95 2py1A4 ARG 124 HB2 0.28 0.01 -0.05 -0.04 1.90 2.10 2py1A4 ARG 124 HB3 0.05 -0.05 0.14 -0.04 1.80 1.90 2py1A4 ARG 124 HG2 0.03 0.05 -0.04 -0.04 1.67 1.68 2py1A4 ARG 124 HG3 0.05 0.07 0.24 -0.04 1.67 1.99 2py1A4 ARG 124 HD2 0.18 -0.02 -0.04 -0.04 3.22 3.30 2py1A4 ARG 124 HD3 0.05 0.01 -0.04 -0.04 3.22 3.19 2py1A4 ILE 125 H 0.02 0.24 0.23 -0.55 8.25 8.19 2py1A4 ILE 125 HA -0.01 0.25 1.03 -0.75 4.18 4.70 2py1A4 ILE 125 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2py1A4 ILE 125 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.42 2py1A4 ILE 125 HG13 0.01 -0.11 -0.24 -0.04 1.21 0.82 2py1A4 ILE 125 HG23 0.00 0.01 -0.03 -0.04 0.93 0.88 2py1A4 ILE 125 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2py1A4 SER 126 H 0.00 0.40 0.42 -0.55 8.46 8.74 2py1A4 SER 126 HA 0.04 0.08 0.85 -0.75 4.49 4.70 2py1A4 SER 126 HB2 -0.01 0.04 -0.14 -0.04 3.95 3.80 2py1A4 SER 126 HB3 0.11 -0.03 -0.07 -0.04 3.93 3.91 2py1A4 LYS 127 H 0.10 0.37 0.27 -0.55 8.42 8.61 2py1A4 LYS 127 HA 0.11 0.18 0.91 -0.75 4.32 4.77 2py1A4 LYS 127 HB2 0.03 -0.08 -0.06 -0.04 1.87 1.72 2py1A4 LYS 127 HB3 0.03 0.09 -0.02 -0.04 1.79 1.85 2py1A4 LYS 127 HG2 0.04 0.23 0.36 -0.04 1.46 2.05 2py1A4 LYS 127 HG3 0.02 -0.08 0.08 -0.04 1.46 1.44 2py1A4 LYS 127 HD2 0.02 0.02 0.17 -0.04 1.69 1.85 2py1A4 LYS 127 HD3 0.02 0.13 0.25 -0.04 1.68 2.03 2py1A4 LYS 127 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 2py1A4 LYS 127 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 2py1A4 ARG 128 H 0.04 0.19 0.15 -0.55 8.46 8.29 2py1A4 ARG 128 HA -0.28 0.10 0.57 -0.75 4.34 3.98 2py1A4 ARG 128 HB2 -0.06 -0.01 0.10 -0.04 1.90 1.89 2py1A4 ARG 128 HB3 -0.05 0.03 0.09 -0.04 1.80 1.82 2py1A4 ARG 128 HG2 -0.32 0.04 0.11 -0.04 1.67 1.45 2py1A4 ARG 128 HG3 -0.20 -0.00 -0.00 -0.04 1.67 1.42 2py1A4 ARG 128 HD2 -0.07 -0.03 -0.20 -0.04 3.22 2.89 2py1A4 ARG 128 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.04 2py1A4 ILE 129 H -0.15 0.27 0.21 -0.55 8.25 8.03 2py1A4 ILE 129 HA -0.03 0.11 0.18 -0.75 4.18 3.68 2py1A4 ILE 129 HB -0.04 0.01 0.07 -0.04 1.89 1.90 2py1A4 ILE 129 HG12 -0.08 0.03 0.08 -0.04 1.49 1.49 2py1A4 ILE 129 HG13 -0.11 -0.06 0.14 -0.04 1.21 1.13 2py1A4 ILE 129 HG23 -0.03 -0.00 -0.00 -0.04 0.93 0.85 2py1A4 ILE 129 HD13 -0.04 -0.00 0.03 -0.04 0.88 0.83