============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 8.573 -0.916 -3.425 -99.200 -91.000 PHE 28 1.000 -1.542 13.290 -2.899 -99.200 -91.000 HIS 30 0.900 3.352 5.379 -9.893 -99.200 -91.000 PHE 32 1.000 -0.770 1.868 -3.845 -99.200 -91.000 TRP 40 1.040 -0.929 -7.288 -7.011 -99.200 -91.000 TRP6 40 1.020 1.201 -7.738 -6.106 -99.200 -91.000 TYR 65 0.840 10.445 -1.920 0.956 -99.200 -91.000 PHE 85 1.000 -1.157 -1.491 3.866 -99.200 -91.000 PHE 92 1.000 -6.466 8.629 -0.868 -99.200 -91.000 TYR 93 0.840 -1.540 2.895 3.604 -99.200 -91.000 TYR 94 0.840 2.421 9.214 -1.607 -99.200 -91.000 PHE 95 1.000 3.948 1.405 -5.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w4mA2 ASP 5 H 0.02 0.06 0.11 -0.55 8.40 8.04 1w4mA2 ASP 5 HA 0.03 0.04 0.19 -0.75 4.63 4.14 1w4mA2 ASP 5 HB2 0.02 0.10 0.07 -0.04 2.71 2.86 1w4mA2 ASP 5 HB3 0.03 -0.24 -0.02 -0.04 2.70 2.44 1w4mA2 LEU 6 H 0.06 0.22 0.11 -0.55 8.37 8.21 1w4mA2 LEU 6 HA 0.02 0.13 0.45 -0.75 4.35 4.19 1w4mA2 LEU 6 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 1w4mA2 LEU 6 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 1w4mA2 LEU 6 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1w4mA2 LEU 6 HB2 0.13 0.00 0.14 -0.04 1.64 1.87 1w4mA2 LEU 6 HB3 0.27 0.08 -0.06 -0.04 1.64 1.89 1w4mA2 GLY 7 H 0.06 0.06 -0.14 -0.55 8.43 7.86 1w4mA2 GLY 7 HA2 0.05 0.09 0.25 -0.51 4.01 3.89 1w4mA2 GLY 7 HA3 -0.16 0.16 0.42 -0.51 4.01 3.92 1w4mA2 ALA 8 H 0.02 0.03 -0.32 -0.55 8.40 7.58 1w4mA2 ALA 8 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1w4mA2 ALA 8 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1w4mA2 LEU 9 H 0.01 0.37 -0.18 -0.55 8.37 8.03 1w4mA2 LEU 9 HA 0.08 0.06 0.37 -0.75 4.35 4.10 1w4mA2 LEU 9 HG 0.18 -0.01 -0.14 -0.04 1.64 1.63 1w4mA2 LEU 9 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 1w4mA2 LEU 9 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 1w4mA2 LEU 9 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 1w4mA2 LEU 9 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 1w4mA2 TYR 10 H -0.03 0.45 -0.23 -0.55 8.29 7.93 1w4mA2 TYR 10 HA -0.13 0.01 0.34 -0.75 4.56 4.02 1w4mA2 TYR 10 HD2 -0.07 -0.02 -0.16 -0.04 7.15 6.86 1w4mA2 TYR 10 HE2 0.17 0.07 -0.09 -0.04 6.85 6.96 1w4mA2 TYR 10 HB2 -0.69 -0.00 0.10 -0.04 3.06 2.43 1w4mA2 TYR 10 HB3 -0.47 0.09 0.16 -0.04 2.98 2.71 1w4mA2 LEU 11 H 0.06 0.48 -0.29 -0.55 8.37 8.07 1w4mA2 LEU 11 HA -0.11 0.03 0.37 -0.75 4.35 3.90 1w4mA2 LEU 11 HG 0.09 -0.00 0.03 -0.04 1.64 1.71 1w4mA2 LEU 11 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1w4mA2 LEU 11 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1w4mA2 LEU 11 HB2 0.03 0.14 0.19 -0.04 1.64 1.97 1w4mA2 LEU 11 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1w4mA2 SER 12 H -0.01 0.40 -0.41 -0.55 8.46 7.90 1w4mA2 SER 12 HA 0.03 -0.01 0.39 -0.75 4.49 4.15 1w4mA2 SER 12 HB2 0.39 0.08 0.06 -0.04 3.95 4.44 1w4mA2 SER 12 HB3 0.23 -0.05 0.04 -0.04 3.93 4.11 1w4mA2 MET 13 H -0.23 0.44 -0.20 -0.55 8.47 7.93 1w4mA2 MET 13 HA -0.81 -0.03 0.68 -0.75 4.52 3.60 1w4mA2 MET 13 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.94 1w4mA2 MET 13 HB2 -0.40 0.05 -0.02 -0.04 2.15 1.75 1w4mA2 MET 13 HB3 -1.14 -0.11 0.11 -0.04 2.03 0.85 1w4mA2 MET 13 HG2 -0.33 -0.06 -0.04 -0.04 2.63 2.16 1w4mA2 MET 13 HG3 -0.21 0.30 0.18 -0.04 2.56 2.79 1w4mA2 LYS 14 H -0.44 0.20 -0.43 -0.55 8.42 7.20 1w4mA2 LYS 14 HA -0.83 0.05 0.55 -0.75 4.32 3.34 1w4mA2 LYS 14 HB2 -0.89 -0.05 0.02 -0.04 1.87 0.91 1w4mA2 LYS 14 HB3 -0.42 -0.03 0.20 -0.04 1.79 1.50 1w4mA2 LYS 14 HG2 -0.15 -0.02 -0.10 -0.04 1.46 1.14 1w4mA2 LYS 14 HG3 -0.26 0.02 -0.03 -0.04 1.46 1.15 1w4mA2 LYS 14 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1w4mA2 LYS 14 HD3 -0.14 0.01 -0.00 -0.04 1.68 1.50 1w4mA2 LYS 14 HE2 0.37 -0.01 -0.05 -0.04 2.99 3.26 1w4mA2 LYS 14 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1w4mA2 ASP 15 H -0.23 0.15 -0.45 -0.55 8.40 7.32 1w4mA2 ASP 15 HA -0.12 0.02 0.32 -0.75 4.63 4.10 1w4mA2 ASP 15 HB2 -0.06 0.16 0.12 -0.04 2.71 2.89 1w4mA2 ASP 15 HB3 -0.05 -0.09 -0.04 -0.04 2.70 2.48 1w4mA2 THR 16 H -0.06 -0.01 0.11 -0.55 8.28 7.77 1w4mA2 THR 16 HA -0.10 0.26 0.64 -0.75 4.39 4.44 1w4mA2 THR 16 HB -0.03 0.04 0.11 -0.04 4.32 4.40 1w4mA2 THR 16 HG23 -0.04 0.02 0.02 -0.04 1.22 1.19 1w4mA2 GLU 17 H -0.02 0.01 0.15 -0.55 8.60 8.20 1w4mA2 GLU 17 HA 0.00 0.24 0.58 -0.75 4.29 4.35 1w4mA2 GLU 17 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1w4mA2 GLU 17 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 1w4mA2 GLU 17 HG2 0.03 0.10 0.05 -0.04 2.34 2.48 1w4mA2 GLU 17 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1w4mA2 LYS 18 H 0.02 -0.11 0.00 -0.55 8.42 7.77 1w4mA2 LYS 18 HA 0.11 0.04 0.37 -0.75 4.32 4.10 1w4mA2 LYS 18 HB2 0.04 -0.15 0.13 -0.04 1.87 1.84 1w4mA2 LYS 18 HB3 0.11 0.12 -0.04 -0.04 1.79 1.94 1w4mA2 LYS 18 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 1w4mA2 LYS 18 HG3 0.05 0.03 0.06 -0.04 1.46 1.55 1w4mA2 LYS 18 HD2 0.02 -0.09 0.07 -0.04 1.69 1.65 1w4mA2 LYS 18 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1w4mA2 LYS 18 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1w4mA2 LYS 18 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1w4mA2 GLY 19 H -0.01 -0.17 -0.67 -0.55 8.43 7.04 1w4mA2 GLY 19 HA2 -0.32 0.01 0.31 -0.51 4.01 3.49 1w4mA2 GLY 19 HA3 -0.02 0.05 0.56 -0.51 4.01 4.08 1w4mA2 ILE 20 H -0.89 0.10 0.17 -0.55 8.25 7.08 1w4mA2 ILE 20 HA -0.57 0.06 0.35 -0.75 4.18 3.27 1w4mA2 ILE 20 HB -0.56 -0.16 0.07 -0.04 1.89 1.20 1w4mA2 ILE 20 HG23 -0.93 -0.01 0.01 -0.04 0.93 -0.03 1w4mA2 ILE 20 HD13 -1.05 -0.02 -0.26 -0.04 0.88 -0.49 1w4mA2 ILE 20 HG12 -0.38 0.06 0.01 -0.04 1.49 1.14 1w4mA2 ILE 20 HG13 -0.36 0.07 -0.16 -0.04 1.21 0.72 1w4mA2 LYS 21 H -0.23 0.03 0.03 -0.55 8.42 7.70 1w4mA2 LYS 21 HA -0.08 0.30 0.64 -0.75 4.32 4.42 1w4mA2 LYS 21 HB2 -0.03 -0.08 0.18 -0.04 1.87 1.90 1w4mA2 LYS 21 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1w4mA2 LYS 21 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1w4mA2 LYS 21 HG3 0.01 -0.05 0.02 -0.04 1.46 1.41 1w4mA2 LYS 21 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1w4mA2 LYS 21 HD3 -0.01 0.21 -0.15 -0.04 1.68 1.70 1w4mA2 LYS 21 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 1w4mA2 LYS 21 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1w4mA2 GLU 22 H -0.17 0.54 -0.40 -0.55 8.60 8.03 1w4mA2 GLU 22 HA 0.04 -0.05 0.28 -0.75 4.29 3.81 1w4mA2 GLU 22 HB2 -0.62 -0.09 -0.00 -0.04 2.09 1.33 1w4mA2 GLU 22 HB3 -0.06 0.04 0.05 -0.04 1.99 1.98 1w4mA2 GLU 22 HG2 -0.22 0.29 0.08 -0.04 2.34 2.45 1w4mA2 GLU 22 HG3 -0.17 -0.12 0.15 -0.04 2.34 2.16 1w4mA2 LEU 23 H 0.20 0.18 0.23 -0.55 8.37 8.44 1w4mA2 LEU 23 HA 0.15 0.15 0.96 -0.75 4.35 4.87 1w4mA2 LEU 23 HG 0.07 -0.04 0.06 -0.04 1.64 1.68 1w4mA2 LEU 23 HD13 0.04 0.04 -0.13 -0.04 0.93 0.83 1w4mA2 LEU 23 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1w4mA2 LEU 23 HB2 0.09 0.17 0.07 -0.04 1.64 1.93 1w4mA2 LEU 23 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.62 1w4mA2 ASN 24 H 0.13 0.20 0.14 -0.55 8.53 8.45 1w4mA2 ASN 24 HA 0.02 -0.15 0.59 -0.75 4.76 4.47 1w4mA2 ASN 24 HD21 0.05 0.00 0.07 -0.04 7.03 7.10 1w4mA2 ASN 24 HD22 0.09 0.04 0.03 -0.04 7.74 7.86 1w4mA2 ASN 24 HB2 0.02 0.01 0.17 -0.04 2.88 3.04 1w4mA2 ASN 24 HB3 -0.03 0.04 -0.03 -0.04 2.79 2.73 1w4mA2 LEU 25 H 0.03 0.36 0.42 -0.55 8.37 8.64 1w4mA2 LEU 25 HA 0.02 0.14 0.84 -0.75 4.35 4.59 1w4mA2 LEU 25 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1w4mA2 LEU 25 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1w4mA2 LEU 25 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 1w4mA2 LEU 25 HB2 0.03 0.07 0.24 -0.04 1.64 1.95 1w4mA2 LEU 25 HB3 0.05 -0.11 0.14 -0.04 1.64 1.67 1w4mA2 GLU 26 H -0.02 0.26 0.16 -0.55 8.60 8.45 1w4mA2 GLU 26 HA -0.20 0.13 1.07 -0.75 4.29 4.54 1w4mA2 GLU 26 HB2 -0.08 -0.02 -0.10 -0.04 2.09 1.85 1w4mA2 GLU 26 HB3 -0.06 0.03 0.09 -0.04 1.99 2.02 1w4mA2 GLU 26 HG2 -0.16 0.06 -0.18 -0.04 2.34 2.02 1w4mA2 GLU 26 HG3 -0.11 -0.05 -0.16 -0.04 2.34 1.98 1w4mA2 LYS 27 H -0.26 0.34 0.18 -0.55 8.42 8.12 1w4mA2 LYS 27 HA -0.01 0.19 0.70 -0.75 4.32 4.44 1w4mA2 LYS 27 HB2 0.14 0.04 0.09 -0.04 1.87 2.09 1w4mA2 LYS 27 HB3 -0.08 -0.32 0.28 -0.04 1.79 1.63 1w4mA2 LYS 27 HG2 0.07 -0.04 0.04 -0.04 1.46 1.49 1w4mA2 LYS 27 HG3 0.02 0.07 -0.07 -0.04 1.46 1.43 1w4mA2 LYS 27 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 1w4mA2 LYS 27 HD3 0.06 0.04 -0.02 -0.04 1.68 1.73 1w4mA2 LYS 27 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.04 1w4mA2 LYS 27 HE3 0.10 -0.03 0.00 -0.04 2.99 3.02 1w4mA2 ASP 28 H -0.10 -0.06 0.17 -0.55 8.40 7.86 1w4mA2 ASP 28 HA -0.05 0.32 0.97 -0.75 4.63 5.11 1w4mA2 ASP 28 HB2 -0.03 -0.07 0.13 -0.04 2.71 2.69 1w4mA2 ASP 28 HB3 -0.04 0.04 0.04 -0.04 2.70 2.71 1w4mA2 LYS 29 H -0.09 0.05 0.18 -0.55 8.42 8.00 1w4mA2 LYS 29 HA -0.09 0.29 0.87 -0.75 4.32 4.64 1w4mA2 LYS 29 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.76 1w4mA2 LYS 29 HB3 -0.07 0.01 0.07 -0.04 1.79 1.76 1w4mA2 LYS 29 HG2 -0.06 0.06 0.11 -0.04 1.46 1.54 1w4mA2 LYS 29 HG3 -0.04 0.01 0.02 -0.04 1.46 1.40 1w4mA2 LYS 29 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 1w4mA2 LYS 29 HD3 -0.06 -0.01 0.13 -0.04 1.68 1.70 1w4mA2 LYS 29 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 1w4mA2 LYS 29 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1w4mA2 LYS 30 H -0.23 -0.04 -0.02 -0.55 8.42 7.58 1w4mA2 LYS 30 HA -0.28 0.26 0.90 -0.75 4.32 4.45 1w4mA2 LYS 30 HB2 -0.43 -0.14 0.07 -0.04 1.87 1.33 1w4mA2 LYS 30 HB3 -1.06 0.03 -0.07 -0.04 1.79 0.66 1w4mA2 LYS 30 HG2 -0.20 0.10 0.05 -0.04 1.46 1.36 1w4mA2 LYS 30 HG3 -0.14 -0.01 -0.17 -0.04 1.46 1.10 1w4mA2 LYS 30 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 1w4mA2 LYS 30 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1w4mA2 LYS 30 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1w4mA2 LYS 30 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1w4mA2 ILE 31 H -0.34 0.23 0.02 -0.55 8.25 7.61 1w4mA2 ILE 31 HA -0.33 0.19 0.93 -0.75 4.18 4.22 1w4mA2 ILE 31 HB -0.16 0.01 0.14 -0.04 1.89 1.84 1w4mA2 ILE 31 HG23 -0.12 0.03 -0.21 -0.04 0.93 0.59 1w4mA2 ILE 31 HD13 -0.10 0.02 -0.08 -0.04 0.88 0.68 1w4mA2 ILE 31 HG12 -0.12 0.05 -0.17 -0.04 1.49 1.21 1w4mA2 ILE 31 HG13 -0.19 -0.15 -0.55 -0.04 1.21 0.29 1w4mA2 PHE 32 H -0.70 0.28 0.07 -0.55 8.34 7.43 1w4mA2 PHE 32 HA -0.52 0.02 0.41 -0.75 4.62 3.78 1w4mA2 PHE 32 HD2 -0.52 0.07 -0.06 -0.04 7.28 6.74 1w4mA2 PHE 32 HE2 -0.21 0.00 -0.03 -0.04 7.38 7.10 1w4mA2 PHE 32 HZ -0.14 -0.02 -0.01 -0.04 7.32 7.10 1w4mA2 PHE 32 HB2 -0.32 0.04 0.21 -0.04 3.15 3.03 1w4mA2 PHE 32 HB3 -0.67 0.02 -0.03 -0.04 3.06 2.34 1w4mA2 ASN 33 H -0.09 0.18 0.22 -0.55 8.53 8.29 1w4mA2 ASN 33 HA -0.19 -0.06 0.42 -0.75 4.76 4.19 1w4mA2 ASN 33 HD21 -0.10 -0.05 0.01 -0.04 7.03 6.85 1w4mA2 ASN 33 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 1w4mA2 ASN 33 HB2 0.13 0.27 0.14 -0.04 2.88 3.38 1w4mA2 ASN 33 HB3 -0.23 -0.03 0.04 -0.04 2.79 2.53 1w4mA2 HIS 34 H -0.11 0.05 0.09 -0.55 8.41 7.89 1w4mA2 HIS 34 HA 0.19 0.12 0.07 -0.75 4.63 4.26 1w4mA2 HIS 34 HD2 0.29 0.02 -0.11 -0.04 6.97 7.13 1w4mA2 HIS 34 HE1 0.06 0.00 -0.06 -0.04 7.75 7.71 1w4mA2 HIS 34 HB2 0.54 0.02 0.18 -0.04 3.26 3.96 1w4mA2 HIS 34 HB3 0.37 -0.06 0.06 -0.04 3.20 3.53 1w4mA2 CYS 35 H 0.16 0.28 0.17 -0.55 8.50 8.57 1w4mA2 CYS 35 HA 0.03 0.09 0.73 -0.75 4.58 4.67 1w4mA2 CYS 35 HB2 -0.19 -0.05 -0.04 -0.04 2.97 2.64 1w4mA2 CYS 35 HB3 -0.03 0.01 0.18 -0.04 2.97 3.09 1w4mA2 PHE 36 H -0.43 0.43 0.13 -0.55 8.34 7.91 1w4mA2 PHE 36 HA 0.12 0.16 0.79 -0.75 4.62 4.93 1w4mA2 PHE 36 HD2 0.00 -0.01 -0.23 -0.04 7.28 6.99 1w4mA2 PHE 36 HE2 -0.47 -0.04 -0.01 -0.04 7.38 6.82 1w4mA2 PHE 36 HZ -1.27 -0.05 -0.17 -0.04 7.32 5.79 1w4mA2 PHE 36 HB2 0.05 -0.21 0.21 -0.04 3.15 3.15 1w4mA2 PHE 36 HB3 0.04 0.08 -0.07 -0.04 3.06 3.07 1w4mA2 THR 37 H 0.32 0.09 0.19 -0.55 8.28 8.33 1w4mA2 THR 37 HA 0.09 0.35 0.92 -0.75 4.39 5.00 1w4mA2 THR 37 HB 0.05 -0.02 0.20 -0.04 4.32 4.50 1w4mA2 THR 37 HG23 0.05 0.05 -0.01 -0.04 1.22 1.27 1w4mA2 GLY 38 H 0.08 0.46 0.27 -0.55 8.43 8.70 1w4mA2 GLY 38 HA2 -0.09 0.34 0.43 -0.51 4.01 4.19 1w4mA2 GLY 38 HA3 -0.01 0.11 0.53 -0.51 4.01 4.13 1w4mA2 ASN 39 H 0.10 0.23 -0.08 -0.55 8.53 8.23 1w4mA2 ASN 39 HA 0.14 0.07 0.35 -0.75 4.76 4.57 1w4mA2 ASN 39 HD21 0.05 0.02 -0.03 -0.04 7.03 7.03 1w4mA2 ASN 39 HD22 0.06 0.01 -0.11 -0.04 7.74 7.65 1w4mA2 ASN 39 HB2 0.07 0.09 -0.17 -0.04 2.88 2.83 1w4mA2 ASN 39 HB3 0.08 0.01 -0.11 -0.04 2.79 2.72 1w4mA2 CYS 40 H 0.18 0.09 -0.71 -0.55 8.50 7.51 1w4mA2 CYS 40 HA 0.12 0.10 0.38 -0.75 4.58 4.42 1w4mA2 CYS 40 HB2 0.17 -0.08 0.06 -0.04 2.97 3.08 1w4mA2 CYS 40 HB3 0.23 0.17 0.06 -0.04 2.97 3.40 1w4mA2 VAL 41 H 0.26 0.31 -0.15 -0.55 8.24 8.12 1w4mA2 VAL 41 HA 0.13 0.06 0.36 -0.75 4.13 3.93 1w4mA2 VAL 41 HB 0.23 0.11 0.06 -0.04 2.12 2.47 1w4mA2 VAL 41 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 1w4mA2 VAL 41 HG23 0.35 0.04 0.04 -0.04 0.95 1.33 1w4mA2 ILE 42 H 0.16 0.27 -0.43 -0.55 8.25 7.71 1w4mA2 ILE 42 HA 0.03 0.05 0.30 -0.75 4.18 3.81 1w4mA2 ILE 42 HB 0.09 0.12 0.02 -0.04 1.89 2.07 1w4mA2 ILE 42 HG23 0.03 -0.05 -0.08 -0.04 0.93 0.79 1w4mA2 ILE 42 HD13 -0.02 -0.03 -0.24 -0.04 0.88 0.56 1w4mA2 ILE 42 HG12 0.21 0.26 0.08 -0.04 1.49 2.00 1w4mA2 ILE 42 HG13 0.15 -0.09 -0.08 -0.04 1.21 1.15 1w4mA2 ASP 43 H 0.12 0.45 -0.20 -0.55 8.40 8.22 1w4mA2 ASP 43 HA 0.05 0.04 0.41 -0.75 4.63 4.38 1w4mA2 ASP 43 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 1w4mA2 ASP 43 HB3 0.11 0.07 0.07 -0.04 2.70 2.91 1w4mA2 TRP 44 H 0.27 0.53 -0.12 -0.55 7.97 8.10 1w4mA2 TRP 44 HA -0.02 0.08 0.38 -0.75 4.62 4.31 1w4mA2 TRP 44 HD1 -0.04 -0.01 -0.10 -0.04 7.22 7.03 1w4mA2 TRP 44 HE1 -0.05 0.43 -0.13 -0.04 10.20 10.41 1w4mA2 TRP 44 HE3 -0.04 0.02 -0.17 -0.04 7.59 7.36 1w4mA2 TRP 44 HZ2 -0.06 0.27 -0.13 -0.04 7.44 7.48 1w4mA2 TRP 44 HZ3 -0.05 -0.05 -0.09 -0.04 7.13 6.90 1w4mA2 TRP 44 HH2 -0.06 -0.06 -0.20 -0.04 7.19 6.83 1w4mA2 TRP 44 HB2 -0.03 0.00 0.05 -0.04 3.23 3.21 1w4mA2 TRP 44 HB3 -0.02 0.01 0.10 -0.04 3.23 3.27 1w4mA2 LEU 45 H 0.27 0.55 -0.19 -0.55 8.37 8.46 1w4mA2 LEU 45 HA -0.21 0.02 0.41 -0.75 4.35 3.81 1w4mA2 LEU 45 HG 0.10 -0.05 0.01 -0.04 1.64 1.67 1w4mA2 LEU 45 HD13 0.43 0.04 -0.02 -0.04 0.93 1.34 1w4mA2 LEU 45 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.77 1w4mA2 LEU 45 HB2 0.12 0.27 0.18 -0.04 1.64 2.17 1w4mA2 LEU 45 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.45 1w4mA2 VAL 46 H -0.01 0.46 -0.26 -0.55 8.24 7.89 1w4mA2 VAL 46 HA -0.06 -0.02 0.08 -0.75 4.13 3.38 1w4mA2 VAL 46 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1w4mA2 VAL 46 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.86 1w4mA2 VAL 46 HG23 -0.01 -0.06 -0.29 -0.04 0.95 0.55 1w4mA2 SER 47 H -0.13 0.25 -0.56 -0.55 8.46 7.48 1w4mA2 SER 47 HA -0.10 -0.00 0.48 -0.75 4.49 4.10 1w4mA2 SER 47 HB2 -0.09 -0.09 0.09 -0.04 3.95 3.82 1w4mA2 SER 47 HB3 -0.24 0.15 0.17 -0.04 3.93 3.98 1w4mA2 ASN 48 H -0.31 0.23 -0.44 -0.55 8.53 7.46 1w4mA2 ASN 48 HA -0.25 0.12 0.68 -0.75 4.76 4.56 1w4mA2 ASN 48 HD21 -0.19 -0.11 0.10 -0.04 7.03 6.79 1w4mA2 ASN 48 HD22 -0.17 0.04 0.05 -0.04 7.74 7.63 1w4mA2 ASN 48 HB2 -0.69 0.16 0.16 -0.04 2.88 2.47 1w4mA2 ASN 48 HB3 -0.31 -0.27 0.16 -0.04 2.79 2.32 1w4mA2 GLN 49 H -0.16 0.09 0.15 -0.55 8.47 8.00 1w4mA2 GLN 49 HA -0.08 0.23 0.56 -0.75 4.36 4.31 1w4mA2 GLN 49 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.88 1w4mA2 GLN 49 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.60 1w4mA2 GLN 49 HB2 -0.08 -0.05 0.07 -0.04 2.15 2.06 1w4mA2 GLN 49 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.03 1w4mA2 GLN 49 HG2 -0.08 0.04 -0.05 -0.04 2.40 2.26 1w4mA2 GLN 49 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.28 1w4mA2 SER 50 H -0.14 0.03 -0.30 -0.55 8.46 7.51 1w4mA2 SER 50 HA -0.05 0.02 0.39 -0.75 4.49 4.10 1w4mA2 SER 50 HB2 -0.08 -0.04 0.08 -0.04 3.95 3.88 1w4mA2 SER 50 HB3 -0.09 0.07 0.09 -0.04 3.93 3.96 1w4mA2 VAL 51 H -0.08 0.35 -0.14 -0.55 8.24 7.82 1w4mA2 VAL 51 HA -0.03 0.17 0.79 -0.75 4.13 4.29 1w4mA2 VAL 51 HB -0.03 -0.20 -0.04 -0.04 2.12 1.81 1w4mA2 VAL 51 HG13 -0.03 -0.01 -0.46 -0.04 0.97 0.43 1w4mA2 VAL 51 HG23 -0.04 0.05 -0.40 -0.04 0.95 0.52 1w4mA2 ARG 52 H -0.03 -0.12 0.13 -0.55 8.46 7.89 1w4mA2 ARG 52 HA -0.04 0.46 0.98 -0.75 4.34 4.99 1w4mA2 ARG 52 HB2 -0.03 0.01 -0.05 -0.04 1.90 1.79 1w4mA2 ARG 52 HB3 -0.02 -0.13 0.08 -0.04 1.80 1.69 1w4mA2 ARG 52 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1w4mA2 ARG 52 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 1w4mA2 ARG 52 HD2 -0.04 0.11 -0.12 -0.04 3.22 3.13 1w4mA2 ARG 52 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1w4mA2 ASN 53 H -0.02 -0.02 0.20 -0.55 8.53 8.14 1w4mA2 ASN 53 HA -0.01 0.26 0.65 -0.75 4.76 4.91 1w4mA2 ASN 53 HD21 -0.00 -0.04 0.05 -0.04 7.03 6.99 1w4mA2 ASN 53 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 1w4mA2 ASN 53 HB2 -0.01 -0.15 0.11 -0.04 2.88 2.79 1w4mA2 ASN 53 HB3 -0.00 -0.04 0.18 -0.04 2.79 2.88 1w4mA2 ARG 54 H 0.00 0.21 0.18 -0.55 8.46 8.30 1w4mA2 ARG 54 HA 0.01 0.20 0.39 -0.75 4.34 4.19 1w4mA2 ARG 54 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1w4mA2 ARG 54 HB3 0.02 -0.00 0.03 -0.04 1.80 1.80 1w4mA2 ARG 54 HG2 0.03 -0.03 0.01 -0.04 1.67 1.65 1w4mA2 ARG 54 HG3 0.03 0.07 -0.00 -0.04 1.67 1.73 1w4mA2 ARG 54 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1w4mA2 ARG 54 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 1w4mA2 GLN 55 H 0.01 0.10 -0.06 -0.55 8.47 7.96 1w4mA2 GLN 55 HA 0.01 0.13 0.38 -0.75 4.36 4.13 1w4mA2 GLN 55 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1w4mA2 GLN 55 HE22 0.01 0.04 0.01 -0.04 7.69 7.72 1w4mA2 GLN 55 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1w4mA2 GLN 55 HB3 0.00 0.07 -0.08 -0.04 2.02 1.98 1w4mA2 GLN 55 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1w4mA2 GLN 55 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1w4mA2 GLU 56 H -0.01 0.03 -0.41 -0.55 8.60 7.67 1w4mA2 GLU 56 HA -0.01 0.11 0.40 -0.75 4.29 4.03 1w4mA2 GLU 56 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 1w4mA2 GLU 56 HB3 -0.02 0.09 -0.00 -0.04 1.99 2.02 1w4mA2 GLU 56 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 1w4mA2 GLU 56 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1w4mA2 GLY 57 H -0.02 0.44 -0.20 -0.55 8.43 8.10 1w4mA2 GLY 57 HA2 -0.02 0.16 0.26 -0.51 4.01 3.90 1w4mA2 GLY 57 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 1w4mA2 LEU 58 H -0.02 0.21 -0.71 -0.55 8.37 7.30 1w4mA2 LEU 58 HA -0.10 0.04 0.43 -0.75 4.35 3.98 1w4mA2 LEU 58 HG 0.09 -0.05 -0.07 -0.04 1.64 1.58 1w4mA2 LEU 58 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 1w4mA2 LEU 58 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.82 1w4mA2 LEU 58 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 1w4mA2 LEU 58 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 1w4mA2 MET 59 H -0.03 0.47 -0.05 -0.55 8.47 8.31 1w4mA2 MET 59 HA -0.02 0.10 0.48 -0.75 4.52 4.33 1w4mA2 MET 59 HE3 -0.00 0.00 -0.24 -0.04 2.10 1.82 1w4mA2 MET 59 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1w4mA2 MET 59 HB3 -0.00 0.02 0.11 -0.04 2.03 2.12 1w4mA2 MET 59 HG2 -0.01 0.01 0.17 -0.04 2.63 2.75 1w4mA2 MET 59 HG3 -0.02 0.01 0.17 -0.04 2.56 2.68 1w4mA2 ILE 60 H -0.06 0.40 -0.20 -0.55 8.25 7.84 1w4mA2 ILE 60 HA -0.03 0.06 0.40 -0.75 4.18 3.86 1w4mA2 ILE 60 HB -0.05 0.04 0.05 -0.04 1.89 1.89 1w4mA2 ILE 60 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1w4mA2 ILE 60 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1w4mA2 ILE 60 HG12 -0.03 0.32 0.10 -0.04 1.49 1.84 1w4mA2 ILE 60 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 1w4mA2 ALA 61 H -0.21 0.44 -0.29 -0.55 8.40 7.80 1w4mA2 ALA 61 HA -0.24 0.01 0.34 -0.75 4.34 3.70 1w4mA2 ALA 61 HB3 -1.10 0.06 0.02 -0.04 1.41 0.35 1w4mA2 SER 62 H -0.19 0.27 -0.70 -0.55 8.46 7.30 1w4mA2 SER 62 HA 0.09 -0.07 0.42 -0.75 4.49 4.18 1w4mA2 SER 62 HB2 0.00 0.17 0.18 -0.04 3.95 4.27 1w4mA2 SER 62 HB3 0.01 0.19 0.14 -0.04 3.93 4.23 1w4mA2 SER 63 H -0.02 0.45 -0.20 -0.55 8.46 8.15 1w4mA2 SER 63 HA 0.05 0.06 0.44 -0.75 4.49 4.28 1w4mA2 SER 63 HB2 0.02 0.11 0.21 -0.04 3.95 4.25 1w4mA2 SER 63 HB3 0.06 -0.03 0.00 -0.04 3.93 3.92 1w4mA2 LEU 64 H 0.04 0.35 -0.36 -0.55 8.37 7.85 1w4mA2 LEU 64 HA 0.38 0.01 0.39 -0.75 4.35 4.38 1w4mA2 LEU 64 HG 0.07 -0.03 0.02 -0.04 1.64 1.66 1w4mA2 LEU 64 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1w4mA2 LEU 64 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 1w4mA2 LEU 64 HB2 0.04 0.21 0.22 -0.04 1.64 2.08 1w4mA2 LEU 64 HB3 0.24 -0.04 -0.02 -0.04 1.64 1.77 1w4mA2 LEU 65 H 0.15 0.50 -0.06 -0.55 8.37 8.42 1w4mA2 LEU 65 HA 0.15 -0.12 0.45 -0.75 4.35 4.08 1w4mA2 LEU 65 HG 0.11 0.07 -0.20 -0.04 1.64 1.58 1w4mA2 LEU 65 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 1w4mA2 LEU 65 HD23 0.22 -0.02 -0.12 -0.04 0.89 0.93 1w4mA2 LEU 65 HB2 0.24 -0.06 0.05 -0.04 1.64 1.83 1w4mA2 LEU 65 HB3 0.19 0.09 0.09 -0.04 1.64 1.98 1w4mA2 ASN 66 H 0.09 0.32 -0.43 -0.55 8.53 7.96 1w4mA2 ASN 66 HA 0.04 0.05 0.40 -0.75 4.76 4.49 1w4mA2 ASN 66 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 1w4mA2 ASN 66 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1w4mA2 ASN 66 HB2 0.05 0.12 0.21 -0.04 2.88 3.22 1w4mA2 ASN 66 HB3 0.04 0.04 0.10 -0.04 2.79 2.92 1w4mA2 GLU 67 H 0.03 0.41 -0.20 -0.55 8.60 8.29 1w4mA2 GLU 67 HA -0.11 0.07 0.54 -0.75 4.29 4.04 1w4mA2 GLU 67 HB2 -0.32 0.07 0.13 -0.04 2.09 1.93 1w4mA2 GLU 67 HB3 -0.52 -0.04 0.06 -0.04 1.99 1.44 1w4mA2 GLU 67 HG2 -0.03 0.02 0.01 -0.04 2.34 2.29 1w4mA2 GLU 67 HG3 0.09 0.08 0.05 -0.04 2.34 2.52 1w4mA2 GLY 68 H -0.05 0.12 -0.49 -0.55 8.43 7.46 1w4mA2 GLY 68 HA2 -0.12 0.12 0.76 -0.51 4.01 4.26 1w4mA2 GLY 68 HA3 -0.03 0.13 0.30 -0.51 4.01 3.90 1w4mA2 TYR 69 H -0.02 0.34 0.12 -0.55 8.29 8.19 1w4mA2 TYR 69 HA -0.13 0.08 0.45 -0.75 4.56 4.20 1w4mA2 TYR 69 HD2 -0.44 0.05 0.08 -0.04 7.15 6.79 1w4mA2 TYR 69 HE2 -0.16 -0.05 -0.07 -0.04 6.85 6.53 1w4mA2 TYR 69 HB2 0.12 -0.02 -0.00 -0.04 3.06 3.11 1w4mA2 TYR 69 HB3 0.25 -0.04 -0.07 -0.04 2.98 3.08 1w4mA2 LEU 70 H 0.24 -0.04 -0.17 -0.55 8.37 7.86 1w4mA2 LEU 70 HA 0.23 0.24 0.64 -0.75 4.35 4.70 1w4mA2 LEU 70 HG 0.24 -0.05 -0.09 -0.04 1.64 1.70 1w4mA2 LEU 70 HD13 -0.18 -0.01 -0.24 -0.04 0.93 0.46 1w4mA2 LEU 70 HD23 0.41 0.00 -0.25 -0.04 0.89 1.01 1w4mA2 LEU 70 HB2 0.23 -0.10 -0.02 -0.04 1.64 1.70 1w4mA2 LEU 70 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.68 1w4mA2 GLN 71 H -0.16 0.21 0.08 -0.55 8.47 8.05 1w4mA2 GLN 71 HA -0.15 0.23 0.76 -0.75 4.36 4.45 1w4mA2 GLN 71 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 1w4mA2 GLN 71 HE22 0.03 -0.08 -0.05 -0.04 7.69 7.54 1w4mA2 GLN 71 HB2 -0.52 0.06 -0.20 -0.04 2.15 1.46 1w4mA2 GLN 71 HB3 -1.78 -0.16 0.08 -0.04 2.02 0.12 1w4mA2 GLN 71 HG2 -0.24 -0.08 -0.08 -0.04 2.40 1.96 1w4mA2 GLN 71 HG3 -0.19 0.02 -0.10 -0.04 2.39 2.09 1w4mA2 PRO 72 HA -0.74 0.26 0.59 -0.51 4.44 4.04 1w4mA2 PRO 72 HB2 -0.22 -0.02 -0.01 -0.04 2.28 1.99 1w4mA2 PRO 72 HB3 -0.21 -0.02 0.09 -0.04 2.02 1.83 1w4mA2 PRO 72 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 1w4mA2 PRO 72 HG3 0.03 0.06 0.03 -0.04 2.03 2.10 1w4mA2 PRO 72 HD2 -0.04 0.20 0.11 -0.04 3.68 3.91 1w4mA2 PRO 72 HD3 0.11 0.05 -0.07 -0.04 3.65 3.70 1w4mA2 ALA 73 H -0.29 0.30 0.06 -0.55 8.40 7.92 1w4mA2 ALA 73 HA -0.05 0.17 0.68 -0.75 4.34 4.39 1w4mA2 ALA 73 HB3 -0.24 -0.01 0.00 -0.04 1.41 1.12 1w4mA2 GLY 74 H -0.08 0.16 0.14 -0.55 8.43 8.11 1w4mA2 GLY 74 HA2 -0.03 0.15 0.93 -0.51 4.01 4.55 1w4mA2 GLY 74 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 1w4mA2 ASP 75 H -0.03 0.16 0.19 -0.55 8.40 8.17 1w4mA2 ASP 75 HA -0.02 0.24 0.68 -0.75 4.63 4.77 1w4mA2 ASP 75 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.68 1w4mA2 ASP 75 HB3 -0.01 0.08 0.09 -0.04 2.70 2.82 1w4mA2 MET 76 H -0.06 0.07 0.06 -0.55 8.47 8.00 1w4mA2 MET 76 HA -0.04 0.14 0.43 -0.75 4.52 4.30 1w4mA2 MET 76 HE3 -0.06 0.00 -0.01 -0.04 2.10 1.99 1w4mA2 MET 76 HB2 -0.07 0.03 0.10 -0.04 2.15 2.16 1w4mA2 MET 76 HB3 -0.11 -0.02 0.05 -0.04 2.03 1.91 1w4mA2 MET 76 HG2 -0.05 0.04 -0.09 -0.04 2.63 2.49 1w4mA2 MET 76 HG3 -0.05 0.04 0.01 -0.04 2.56 2.52 1w4mA2 SER 77 H -0.13 0.13 -0.18 -0.55 8.46 7.73 1w4mA2 SER 77 HA -0.09 0.11 0.40 -0.75 4.49 4.15 1w4mA2 SER 77 HB2 -0.26 0.07 0.05 -0.04 3.95 3.78 1w4mA2 SER 77 HB3 -0.32 -0.09 0.07 -0.04 3.93 3.56 1w4mA2 LYS 78 H -0.06 -0.04 -1.18 -0.55 8.42 6.58 1w4mA2 LYS 78 HA -0.04 0.18 0.49 -0.75 4.32 4.19 1w4mA2 LYS 78 HB2 -0.04 0.18 0.20 -0.04 1.87 2.17 1w4mA2 LYS 78 HB3 -0.02 0.02 0.02 -0.04 1.79 1.76 1w4mA2 LYS 78 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.35 1w4mA2 LYS 78 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1w4mA2 LYS 78 HD2 -0.04 0.11 -0.03 -0.04 1.69 1.70 1w4mA2 LYS 78 HD3 -0.00 -0.10 0.02 -0.04 1.68 1.55 1w4mA2 LYS 78 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1w4mA2 LYS 78 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 1w4mA2 SER 79 H -0.03 0.35 -0.10 -0.55 8.46 8.13 1w4mA2 SER 79 HA -0.01 0.13 0.64 -0.75 4.49 4.49 1w4mA2 SER 79 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 1w4mA2 SER 79 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1w4mA2 ALA 80 H -0.02 0.25 -0.23 -0.55 8.40 7.85 1w4mA2 ALA 80 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1w4mA2 ALA 80 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 1w4mA2 VAL 81 H -0.01 0.29 -0.29 -0.55 8.24 7.69 1w4mA2 VAL 81 HA 0.02 0.07 0.33 -0.75 4.13 3.80 1w4mA2 VAL 81 HB 0.01 0.02 0.08 -0.04 2.12 2.19 1w4mA2 VAL 81 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 1w4mA2 VAL 81 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 1w4mA2 ASP 82 H -0.00 -0.01 -1.20 -0.55 8.40 6.64 1w4mA2 ASP 82 HA 0.00 0.08 0.48 -0.75 4.63 4.44 1w4mA2 ASP 82 HB2 -0.00 0.20 0.16 -0.04 2.71 3.02 1w4mA2 ASP 82 HB3 -0.00 0.10 0.18 -0.04 2.70 2.94 1w4mA2 GLY 83 H 0.00 0.28 -0.08 -0.55 8.43 8.09 1w4mA2 GLY 83 HA2 0.00 -0.10 0.37 -0.51 4.01 3.77 1w4mA2 GLY 83 HA3 0.00 0.14 0.60 -0.51 4.01 4.24 1w4mA2 THR 84 H 0.00 0.08 0.09 -0.55 8.28 7.91 1w4mA2 THR 84 HA 0.01 0.07 0.50 -0.75 4.39 4.21 1w4mA2 THR 84 HB 0.01 -0.01 0.22 -0.04 4.32 4.50 1w4mA2 THR 84 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1w4mA2 ALA 85 H 0.01 0.31 0.16 -0.55 8.40 8.34 1w4mA2 ALA 85 HA 0.02 0.23 0.45 -0.75 4.34 4.29 1w4mA2 ALA 85 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1w4mA2 GLU 86 H 0.02 0.16 -0.80 -0.55 8.60 7.44 1w4mA2 GLU 86 HA 0.02 0.08 0.38 -0.75 4.29 4.02 1w4mA2 GLU 86 HB2 0.02 -0.04 0.01 -0.04 2.09 2.03 1w4mA2 GLU 86 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1w4mA2 GLU 86 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1w4mA2 GLU 86 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1w4mA2 ASN 87 H 0.03 0.14 -0.35 -0.55 8.53 7.80 1w4mA2 ASN 87 HA 0.05 0.19 0.77 -0.75 4.76 5.02 1w4mA2 ASN 87 HD21 0.02 0.04 -0.05 -0.04 7.03 7.01 1w4mA2 ASN 87 HD22 0.02 -0.01 -0.11 -0.04 7.74 7.60 1w4mA2 ASN 87 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 1w4mA2 ASN 87 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 1w4mA2 PRO 88 HA 0.07 0.04 0.21 -0.51 4.44 4.26 1w4mA2 PRO 88 HB2 0.13 -0.12 0.09 -0.04 2.28 2.34 1w4mA2 PRO 88 HB3 0.09 0.06 0.00 -0.04 2.02 2.13 1w4mA2 PRO 88 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 1w4mA2 PRO 88 HG3 0.05 0.15 0.01 -0.04 2.03 2.20 1w4mA2 PRO 88 HD2 0.07 0.04 0.01 -0.04 3.68 3.76 1w4mA2 PRO 88 HD3 0.05 0.30 -0.65 -0.04 3.65 3.31 1w4mA2 PHE 89 H 0.21 0.11 -0.04 -0.55 8.34 8.07 1w4mA2 PHE 89 HA 0.00 0.02 0.39 -0.75 4.62 4.28 1w4mA2 PHE 89 HD2 -0.20 -0.02 -0.30 -0.04 7.28 6.72 1w4mA2 PHE 89 HE2 -0.24 0.04 -0.11 -0.04 7.38 7.04 1w4mA2 PHE 89 HZ -0.16 -0.01 0.06 -0.04 7.32 7.17 1w4mA2 PHE 89 HB2 -0.07 0.01 -0.03 -0.04 3.15 3.02 1w4mA2 PHE 89 HB3 -0.05 0.05 -0.06 -0.04 3.06 2.95 1w4mA2 LEU 90 H -0.24 0.16 0.17 -0.55 8.37 7.91 1w4mA2 LEU 90 HA 0.10 0.21 0.89 -0.75 4.35 4.79 1w4mA2 LEU 90 HG 0.07 0.31 -0.17 -0.04 1.64 1.80 1w4mA2 LEU 90 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.80 1w4mA2 LEU 90 HD23 0.04 0.09 -0.10 -0.04 0.89 0.87 1w4mA2 LEU 90 HB2 0.03 -0.10 0.13 -0.04 1.64 1.66 1w4mA2 LEU 90 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1w4mA2 ASP 91 H 0.10 0.25 0.01 -0.55 8.40 8.21 1w4mA2 ASP 91 HA 0.15 0.08 0.35 -0.75 4.63 4.46 1w4mA2 ASP 91 HB2 0.10 -0.01 0.11 -0.04 2.71 2.87 1w4mA2 ASP 91 HB3 0.14 0.05 -0.02 -0.04 2.70 2.83 1w4mA2 ASN 92 H 0.02 0.33 -0.72 -0.55 8.53 7.62 1w4mA2 ASN 92 HA 0.00 0.29 0.92 -0.75 4.76 5.22 1w4mA2 ASN 92 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1w4mA2 ASN 92 HD22 0.00 0.08 -0.06 -0.04 7.74 7.72 1w4mA2 ASN 92 HB2 -0.04 -0.10 0.03 -0.04 2.88 2.73 1w4mA2 ASN 92 HB3 -0.03 0.02 0.13 -0.04 2.79 2.87 1w4mA2 PRO 93 HA -0.07 0.08 0.57 -0.51 4.44 4.51 1w4mA2 PRO 93 HB2 -0.07 0.08 -0.01 -0.04 2.28 2.23 1w4mA2 PRO 93 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1w4mA2 PRO 93 HG2 -0.03 0.08 0.07 -0.04 2.03 2.11 1w4mA2 PRO 93 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1w4mA2 PRO 93 HD2 -0.05 0.06 0.22 -0.04 3.68 3.87 1w4mA2 PRO 93 HD3 -0.02 0.19 0.29 -0.04 3.65 4.07 1w4mA2 ASP 94 H -0.12 0.03 -0.11 -0.55 8.40 7.66 1w4mA2 ASP 94 HA -0.26 0.16 0.54 -0.75 4.63 4.32 1w4mA2 ASP 94 HB2 -0.10 -0.04 0.11 -0.04 2.71 2.63 1w4mA2 ASP 94 HB3 -0.13 -0.02 -0.05 -0.04 2.70 2.45 1w4mA2 ALA 95 H -0.18 -0.05 -0.21 -0.55 8.40 7.42 1w4mA2 ALA 95 HA -0.29 -0.00 0.61 -0.75 4.34 3.91 1w4mA2 ALA 95 HB3 -0.20 0.02 0.08 -0.04 1.41 1.27 1w4mA2 PHE 96 H -0.30 0.32 0.33 -0.55 8.34 8.13 1w4mA2 PHE 96 HA -0.24 0.25 0.88 -0.75 4.62 4.75 1w4mA2 PHE 96 HD2 -0.19 0.07 -0.07 -0.04 7.28 7.04 1w4mA2 PHE 96 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 1w4mA2 PHE 96 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.17 1w4mA2 PHE 96 HB2 -0.32 0.17 0.05 -0.04 3.15 3.01 1w4mA2 PHE 96 HB3 -0.31 -0.06 0.02 -0.04 3.06 2.67 1w4mA2 TYR 97 H -0.08 0.67 0.24 -0.55 8.29 8.57 1w4mA2 TYR 97 HA -0.31 0.15 0.63 -0.75 4.56 4.27 1w4mA2 TYR 97 HD2 -0.30 -0.05 -0.26 -0.04 7.15 6.51 1w4mA2 TYR 97 HE2 -0.35 0.05 -0.00 -0.04 6.85 6.50 1w4mA2 TYR 97 HB2 -0.47 0.00 -0.18 -0.04 3.06 2.37 1w4mA2 TYR 97 HB3 -0.44 0.00 -0.10 -0.04 2.98 2.41 1w4mA2 TYR 98 H -0.36 0.49 0.22 -0.55 8.29 8.09 1w4mA2 TYR 98 HA -0.58 0.36 1.16 -0.75 4.56 4.74 1w4mA2 TYR 98 HD2 -0.10 0.17 -0.06 -0.04 7.15 7.12 1w4mA2 TYR 98 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.66 1w4mA2 TYR 98 HB2 0.01 0.37 -0.35 -0.04 3.06 3.05 1w4mA2 TYR 98 HB3 -0.21 -0.24 -0.09 -0.04 2.98 2.40 1w4mA2 PHE 99 H 0.41 0.56 0.21 -0.55 8.34 8.97 1w4mA2 PHE 99 HA 0.20 0.21 0.58 -0.75 4.62 4.85 1w4mA2 PHE 99 HD2 0.28 0.06 -0.01 -0.04 7.28 7.57 1w4mA2 PHE 99 HE2 -0.17 -0.03 -0.10 -0.04 7.38 7.04 1w4mA2 PHE 99 HZ -0.34 -0.07 -0.13 -0.04 7.32 6.73 1w4mA2 PHE 99 HB2 0.45 0.03 0.08 -0.04 3.15 3.66 1w4mA2 PHE 99 HB3 0.31 -0.00 0.06 -0.04 3.06 3.38