============================================================================= 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 8.727 -1.156 -3.327 -99.200 -91.000 PHE 28 1.000 -0.148 13.435 -2.363 -99.200 -91.000 HIS 30 0.900 3.791 5.315 -9.649 -99.200 -91.000 PHE 32 1.000 -0.661 1.834 -3.736 -99.200 -91.000 TRP 40 1.040 -0.952 -7.203 -6.835 -99.200 -91.000 TRP6 40 1.020 1.168 -7.589 -5.874 -99.200 -91.000 TYR 65 0.840 10.458 -2.085 0.845 -99.200 -91.000 PHE 85 1.000 -0.625 -1.378 4.065 -99.200 -91.000 PHE 92 1.000 -6.810 8.899 0.108 -99.200 -91.000 TYR 93 0.840 -1.407 3.325 3.797 -99.200 -91.000 TYR 94 0.840 2.725 9.193 -1.612 -99.200 -91.000 PHE 95 1.000 4.018 1.308 -4.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w4mA9 ASP 5 H 0.02 0.10 0.10 -0.55 8.40 8.07 1w4mA9 ASP 5 HA 0.03 0.02 0.23 -0.75 4.63 4.16 1w4mA9 ASP 5 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 1w4mA9 ASP 5 HB3 0.03 -0.18 0.03 -0.04 2.70 2.54 1w4mA9 LEU 6 H 0.06 0.23 0.11 -0.55 8.37 8.22 1w4mA9 LEU 6 HA 0.04 0.10 0.39 -0.75 4.35 4.13 1w4mA9 LEU 6 HG 0.06 -0.01 0.03 -0.04 1.64 1.67 1w4mA9 LEU 6 HD13 0.08 0.03 -0.02 -0.04 0.93 0.98 1w4mA9 LEU 6 HD23 0.13 0.01 -0.04 -0.04 0.89 0.95 1w4mA9 LEU 6 HB2 0.11 0.00 0.14 -0.04 1.64 1.86 1w4mA9 LEU 6 HB3 0.26 0.09 -0.05 -0.04 1.64 1.90 1w4mA9 GLY 7 H 0.06 0.02 -0.38 -0.55 8.43 7.59 1w4mA9 GLY 7 HA2 0.05 0.09 0.23 -0.51 4.01 3.87 1w4mA9 GLY 7 HA3 -0.16 0.17 0.45 -0.51 4.01 3.96 1w4mA9 ALA 8 H 0.02 0.12 -0.22 -0.55 8.40 7.78 1w4mA9 ALA 8 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1w4mA9 ALA 8 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1w4mA9 LEU 9 H 0.02 0.35 -0.19 -0.55 8.37 8.00 1w4mA9 LEU 9 HA 0.07 0.07 0.39 -0.75 4.35 4.13 1w4mA9 LEU 9 HG 0.18 0.00 -0.19 -0.04 1.64 1.59 1w4mA9 LEU 9 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 1w4mA9 LEU 9 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1w4mA9 LEU 9 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1w4mA9 LEU 9 HB3 0.04 0.07 0.07 -0.04 1.64 1.79 1w4mA9 TYR 10 H -0.01 0.40 -0.22 -0.55 8.29 7.90 1w4mA9 TYR 10 HA -0.13 0.01 0.34 -0.75 4.56 4.03 1w4mA9 TYR 10 HD2 -0.12 -0.01 -0.09 -0.04 7.15 6.89 1w4mA9 TYR 10 HE2 0.13 0.07 -0.06 -0.04 6.85 6.95 1w4mA9 TYR 10 HB2 -0.69 -0.00 0.11 -0.04 3.06 2.44 1w4mA9 TYR 10 HB3 -0.57 0.08 0.18 -0.04 2.98 2.63 1w4mA9 LEU 11 H -0.02 0.41 -0.40 -0.55 8.37 7.81 1w4mA9 LEU 11 HA -0.31 0.06 0.39 -0.75 4.35 3.73 1w4mA9 LEU 11 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1w4mA9 LEU 11 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 1w4mA9 LEU 11 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.76 1w4mA9 LEU 11 HB2 -0.01 0.13 0.17 -0.04 1.64 1.89 1w4mA9 LEU 11 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.49 1w4mA9 SER 12 H -0.03 0.38 -0.32 -0.55 8.46 7.95 1w4mA9 SER 12 HA 0.02 -0.01 0.37 -0.75 4.49 4.11 1w4mA9 SER 12 HB2 0.31 0.12 0.09 -0.04 3.95 4.43 1w4mA9 SER 12 HB3 0.21 -0.04 0.02 -0.04 3.93 4.08 1w4mA9 MET 13 H -0.17 0.40 -0.30 -0.55 8.47 7.86 1w4mA9 MET 13 HA -0.91 -0.00 0.57 -0.75 4.52 3.42 1w4mA9 MET 13 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.04 1w4mA9 MET 13 HB2 -0.39 0.05 -0.04 -0.04 2.15 1.73 1w4mA9 MET 13 HB3 -1.21 -0.08 0.08 -0.04 2.03 0.78 1w4mA9 MET 13 HG2 -0.04 0.17 0.09 -0.04 2.63 2.81 1w4mA9 MET 13 HG3 -0.22 0.10 0.16 -0.04 2.56 2.55 1w4mA9 LYS 14 H -0.47 0.23 -0.45 -0.55 8.42 7.17 1w4mA9 LYS 14 HA -0.71 0.05 0.54 -0.75 4.32 3.45 1w4mA9 LYS 14 HB2 -0.58 0.02 0.20 -0.04 1.87 1.47 1w4mA9 LYS 14 HB3 -0.41 -0.06 0.07 -0.04 1.79 1.34 1w4mA9 LYS 14 HG2 -1.52 -0.01 -0.01 -0.04 1.46 -0.12 1w4mA9 LYS 14 HG3 -1.31 -0.03 -0.04 -0.04 1.46 0.04 1w4mA9 LYS 14 HD2 -0.52 0.01 0.07 -0.04 1.69 1.21 1w4mA9 LYS 14 HD3 -0.53 -0.02 0.01 -0.04 1.68 1.10 1w4mA9 LYS 14 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1w4mA9 LYS 14 HE3 -0.22 0.01 0.01 -0.04 2.99 2.74 1w4mA9 ASP 15 H -0.23 0.12 -0.70 -0.55 8.40 7.04 1w4mA9 ASP 15 HA -0.12 0.04 0.37 -0.75 4.63 4.16 1w4mA9 ASP 15 HB2 -0.05 0.19 0.13 -0.04 2.71 2.93 1w4mA9 ASP 15 HB3 -0.03 -0.19 0.00 -0.04 2.70 2.45 1w4mA9 THR 16 H -0.04 -0.00 0.12 -0.55 8.28 7.81 1w4mA9 THR 16 HA -0.06 0.27 0.70 -0.75 4.39 4.54 1w4mA9 THR 16 HB -0.01 0.04 0.13 -0.04 4.32 4.43 1w4mA9 THR 16 HG23 -0.03 0.03 0.02 -0.04 1.22 1.20 1w4mA9 GLU 17 H 0.00 0.04 0.16 -0.55 8.60 8.26 1w4mA9 GLU 17 HA 0.02 0.24 0.58 -0.75 4.29 4.38 1w4mA9 GLU 17 HB2 0.02 -0.09 0.14 -0.04 2.09 2.12 1w4mA9 GLU 17 HB3 0.03 0.04 -0.04 -0.04 1.99 1.97 1w4mA9 GLU 17 HG2 0.02 0.08 0.05 -0.04 2.34 2.46 1w4mA9 GLU 17 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1w4mA9 LYS 18 H 0.04 -0.15 -0.07 -0.55 8.42 7.69 1w4mA9 LYS 18 HA 0.13 0.10 0.49 -0.75 4.32 4.29 1w4mA9 LYS 18 HB2 0.05 -0.15 0.12 -0.04 1.87 1.85 1w4mA9 LYS 18 HB3 0.13 0.08 -0.02 -0.04 1.79 1.94 1w4mA9 LYS 18 HG2 0.04 -0.04 0.00 -0.04 1.46 1.43 1w4mA9 LYS 18 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 1w4mA9 LYS 18 HD2 0.06 0.05 0.05 -0.04 1.69 1.82 1w4mA9 LYS 18 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1w4mA9 LYS 18 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1w4mA9 LYS 18 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1w4mA9 GLY 19 H 0.02 -0.18 -0.55 -0.55 8.43 7.18 1w4mA9 GLY 19 HA2 -0.29 0.07 0.26 -0.51 4.01 3.54 1w4mA9 GLY 19 HA3 -0.00 0.04 0.56 -0.51 4.01 4.11 1w4mA9 ILE 20 H -0.88 0.21 0.19 -0.55 8.25 7.22 1w4mA9 ILE 20 HA -0.58 0.07 0.36 -0.75 4.18 3.27 1w4mA9 ILE 20 HB -0.56 -0.16 0.06 -0.04 1.89 1.19 1w4mA9 ILE 20 HG23 -0.95 -0.01 -0.01 -0.04 0.93 -0.07 1w4mA9 ILE 20 HD13 -1.07 -0.02 -0.29 -0.04 0.88 -0.54 1w4mA9 ILE 20 HG12 -0.40 0.03 -0.02 -0.04 1.49 1.05 1w4mA9 ILE 20 HG13 -0.35 0.09 -0.17 -0.04 1.21 0.73 1w4mA9 LYS 21 H -0.23 0.05 0.01 -0.55 8.42 7.70 1w4mA9 LYS 21 HA -0.06 0.29 0.73 -0.75 4.32 4.53 1w4mA9 LYS 21 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.90 1w4mA9 LYS 21 HB3 0.00 0.01 0.05 -0.04 1.79 1.82 1w4mA9 LYS 21 HG2 -0.00 0.16 -0.13 -0.04 1.46 1.45 1w4mA9 LYS 21 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 1w4mA9 LYS 21 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.63 1w4mA9 LYS 21 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1w4mA9 LYS 21 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1w4mA9 LYS 21 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 1w4mA9 GLU 22 H -0.08 0.45 -0.19 -0.55 8.60 8.24 1w4mA9 GLU 22 HA 0.13 -0.03 0.28 -0.75 4.29 3.91 1w4mA9 GLU 22 HB2 0.04 0.00 0.16 -0.04 2.09 2.25 1w4mA9 GLU 22 HB3 0.21 -0.09 0.02 -0.04 1.99 2.09 1w4mA9 GLU 22 HG2 -0.15 -0.04 0.01 -0.04 2.34 2.12 1w4mA9 GLU 22 HG3 -0.08 -0.07 -0.08 -0.04 2.34 2.07 1w4mA9 LEU 23 H 0.20 0.21 0.20 -0.55 8.37 8.43 1w4mA9 LEU 23 HA 0.10 0.11 0.96 -0.75 4.35 4.76 1w4mA9 LEU 23 HG 0.04 -0.05 0.10 -0.04 1.64 1.69 1w4mA9 LEU 23 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 1w4mA9 LEU 23 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1w4mA9 LEU 23 HB2 0.09 0.15 0.04 -0.04 1.64 1.88 1w4mA9 LEU 23 HB3 0.08 0.06 0.03 -0.04 1.64 1.77 1w4mA9 ASN 24 H 0.04 0.15 0.17 -0.55 8.53 8.34 1w4mA9 ASN 24 HA -0.01 -0.07 0.57 -0.75 4.76 4.49 1w4mA9 ASN 24 HD21 -0.13 -0.01 0.02 -0.04 7.03 6.87 1w4mA9 ASN 24 HD22 -0.10 0.13 -0.02 -0.04 7.74 7.72 1w4mA9 ASN 24 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 1w4mA9 ASN 24 HB3 -0.07 0.09 0.04 -0.04 2.79 2.81 1w4mA9 LEU 25 H -0.07 0.48 0.25 -0.55 8.37 8.48 1w4mA9 LEU 25 HA -0.08 0.14 0.74 -0.75 4.35 4.40 1w4mA9 LEU 25 HG -0.07 0.04 0.11 -0.04 1.64 1.69 1w4mA9 LEU 25 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.74 1w4mA9 LEU 25 HD23 -0.23 -0.00 -0.06 -0.04 0.89 0.55 1w4mA9 LEU 25 HB2 -0.02 0.11 -0.20 -0.04 1.64 1.49 1w4mA9 LEU 25 HB3 -0.09 -0.09 -0.11 -0.04 1.64 1.30 1w4mA9 GLU 26 H -0.15 0.24 0.16 -0.55 8.60 8.31 1w4mA9 GLU 26 HA -0.42 0.20 1.15 -0.75 4.29 4.46 1w4mA9 GLU 26 HB2 -0.17 -0.02 -0.12 -0.04 2.09 1.73 1w4mA9 GLU 26 HB3 -0.14 0.02 0.01 -0.04 1.99 1.84 1w4mA9 GLU 26 HG2 -0.19 -0.06 -0.43 -0.04 2.34 1.62 1w4mA9 GLU 26 HG3 -0.24 0.04 -0.33 -0.04 2.34 1.77 1w4mA9 LYS 27 H -0.44 0.39 0.21 -0.55 8.42 8.03 1w4mA9 LYS 27 HA -0.12 0.21 0.79 -0.75 4.32 4.44 1w4mA9 LYS 27 HB2 -0.04 0.04 0.10 -0.04 1.87 1.92 1w4mA9 LYS 27 HB3 -0.08 -0.31 0.27 -0.04 1.79 1.63 1w4mA9 LYS 27 HG2 0.08 -0.03 0.02 -0.04 1.46 1.49 1w4mA9 LYS 27 HG3 0.00 0.06 -0.03 -0.04 1.46 1.46 1w4mA9 LYS 27 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1w4mA9 LYS 27 HD3 -0.06 0.06 -0.07 -0.04 1.68 1.57 1w4mA9 LYS 27 HE2 0.39 0.03 -0.02 -0.04 2.99 3.35 1w4mA9 LYS 27 HE3 0.14 -0.05 -0.00 -0.04 2.99 3.04 1w4mA9 ASP 28 H -0.12 -0.09 0.20 -0.55 8.40 7.84 1w4mA9 ASP 28 HA -0.06 0.31 0.97 -0.75 4.63 5.09 1w4mA9 ASP 28 HB2 -0.03 -0.13 0.18 -0.04 2.71 2.68 1w4mA9 ASP 28 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 1w4mA9 LYS 29 H -0.08 -0.00 0.22 -0.55 8.42 7.99 1w4mA9 LYS 29 HA -0.08 0.28 0.83 -0.75 4.32 4.59 1w4mA9 LYS 29 HB2 -0.04 -0.03 -0.06 -0.04 1.87 1.69 1w4mA9 LYS 29 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 1w4mA9 LYS 29 HG2 -0.05 0.06 0.14 -0.04 1.46 1.56 1w4mA9 LYS 29 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1w4mA9 LYS 29 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1w4mA9 LYS 29 HD3 -0.04 -0.02 0.11 -0.04 1.68 1.69 1w4mA9 LYS 29 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.96 1w4mA9 LYS 29 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 1w4mA9 LYS 30 H -0.21 -0.14 0.15 -0.55 8.42 7.66 1w4mA9 LYS 30 HA -0.19 0.28 0.96 -0.75 4.32 4.62 1w4mA9 LYS 30 HB2 -0.34 -0.11 0.10 -0.04 1.87 1.47 1w4mA9 LYS 30 HB3 -0.24 0.09 -0.00 -0.04 1.79 1.60 1w4mA9 LYS 30 HG2 -0.04 0.14 -0.07 -0.04 1.46 1.45 1w4mA9 LYS 30 HG3 -0.05 -0.15 -0.24 -0.04 1.46 0.98 1w4mA9 LYS 30 HD2 0.17 -0.05 -0.01 -0.04 1.69 1.76 1w4mA9 LYS 30 HD3 0.12 0.07 -0.02 -0.04 1.68 1.81 1w4mA9 LYS 30 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1w4mA9 LYS 30 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 1w4mA9 ILE 31 H -0.27 0.23 0.07 -0.55 8.25 7.73 1w4mA9 ILE 31 HA -0.47 0.22 1.08 -0.75 4.18 4.25 1w4mA9 ILE 31 HB -0.16 -0.01 0.16 -0.04 1.89 1.84 1w4mA9 ILE 31 HG23 -0.15 0.03 -0.15 -0.04 0.93 0.61 1w4mA9 ILE 31 HD13 -0.10 0.02 -0.08 -0.04 0.88 0.68 1w4mA9 ILE 31 HG12 -0.16 0.03 -0.18 -0.04 1.49 1.14 1w4mA9 ILE 31 HG13 -0.21 -0.17 -0.58 -0.04 1.21 0.21 1w4mA9 PHE 32 H -0.93 0.23 0.17 -0.55 8.34 7.25 1w4mA9 PHE 32 HA -0.33 0.08 0.48 -0.75 4.62 4.09 1w4mA9 PHE 32 HD2 -0.33 0.04 -0.10 -0.04 7.28 6.85 1w4mA9 PHE 32 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.12 1w4mA9 PHE 32 HZ -0.09 -0.06 0.00 -0.04 7.32 7.13 1w4mA9 PHE 32 HB2 -0.43 -0.02 -0.04 -0.04 3.15 2.61 1w4mA9 PHE 32 HB3 -1.22 0.08 0.04 -0.04 3.06 1.93 1w4mA9 ASN 33 H -0.08 0.20 0.14 -0.55 8.53 8.24 1w4mA9 ASN 33 HA -0.17 0.07 0.82 -0.75 4.76 4.72 1w4mA9 ASN 33 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1w4mA9 ASN 33 HD22 0.03 0.02 0.07 -0.04 7.74 7.83 1w4mA9 ASN 33 HB2 0.02 0.14 0.10 -0.04 2.88 3.10 1w4mA9 ASN 33 HB3 -0.48 -0.00 0.02 -0.04 2.79 2.28 1w4mA9 HIS 34 H -0.19 0.10 -0.05 -0.55 8.41 7.73 1w4mA9 HIS 34 HA 0.21 -0.01 0.07 -0.75 4.63 4.14 1w4mA9 HIS 34 HD2 0.30 0.06 -0.13 -0.04 6.97 7.15 1w4mA9 HIS 34 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 1w4mA9 HIS 34 HB2 0.55 -0.01 0.20 -0.04 3.26 3.96 1w4mA9 HIS 34 HB3 0.46 0.01 0.08 -0.04 3.20 3.70 1w4mA9 CYS 35 H 0.17 0.37 -0.03 -0.55 8.50 8.46 1w4mA9 CYS 35 HA 0.08 0.08 0.69 -0.75 4.58 4.67 1w4mA9 CYS 35 HB2 0.02 0.02 -0.10 -0.04 2.97 2.87 1w4mA9 CYS 35 HB3 0.06 -0.04 -0.10 -0.04 2.97 2.85 1w4mA9 PHE 36 H -0.46 0.38 0.03 -0.55 8.34 7.73 1w4mA9 PHE 36 HA 0.08 0.19 0.76 -0.75 4.62 4.90 1w4mA9 PHE 36 HD2 -0.00 -0.04 -0.32 -0.04 7.28 6.88 1w4mA9 PHE 36 HE2 -0.48 -0.04 -0.05 -0.04 7.38 6.77 1w4mA9 PHE 36 HZ -1.26 -0.04 -0.18 -0.04 7.32 5.79 1w4mA9 PHE 36 HB2 0.04 -0.19 0.18 -0.04 3.15 3.14 1w4mA9 PHE 36 HB3 0.03 0.10 -0.07 -0.04 3.06 3.08 1w4mA9 THR 37 H 0.32 0.11 0.18 -0.55 8.28 8.33 1w4mA9 THR 37 HA 0.10 0.37 0.91 -0.75 4.39 5.02 1w4mA9 THR 37 HB 0.08 -0.12 0.10 -0.04 4.32 4.34 1w4mA9 THR 37 HG23 0.14 0.06 0.04 -0.04 1.22 1.41 1w4mA9 GLY 38 H 0.08 0.43 0.14 -0.55 8.43 8.53 1w4mA9 GLY 38 HA2 0.06 0.38 0.39 -0.51 4.01 4.32 1w4mA9 GLY 38 HA3 0.09 0.10 0.41 -0.51 4.01 4.10 1w4mA9 ASN 39 H 0.12 0.18 -0.30 -0.55 8.53 7.98 1w4mA9 ASN 39 HA 0.16 0.06 0.32 -0.75 4.76 4.54 1w4mA9 ASN 39 HD21 0.07 -0.00 -0.12 -0.04 7.03 6.94 1w4mA9 ASN 39 HD22 0.06 0.01 -0.02 -0.04 7.74 7.76 1w4mA9 ASN 39 HB2 0.08 0.21 -0.14 -0.04 2.88 2.99 1w4mA9 ASN 39 HB3 0.09 -0.02 -0.12 -0.04 2.79 2.71 1w4mA9 CYS 40 H 0.20 0.12 -0.92 -0.55 8.50 7.35 1w4mA9 CYS 40 HA 0.14 0.09 0.40 -0.75 4.58 4.46 1w4mA9 CYS 40 HB2 0.18 -0.09 0.07 -0.04 2.97 3.09 1w4mA9 CYS 40 HB3 0.27 0.24 0.10 -0.04 2.97 3.54 1w4mA9 VAL 41 H 0.30 0.38 -0.09 -0.55 8.24 8.29 1w4mA9 VAL 41 HA 0.19 0.05 0.37 -0.75 4.13 3.99 1w4mA9 VAL 41 HB 0.39 0.10 0.05 -0.04 2.12 2.62 1w4mA9 VAL 41 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 1w4mA9 VAL 41 HG23 0.41 0.04 0.02 -0.04 0.95 1.38 1w4mA9 ILE 42 H 0.21 0.26 -0.47 -0.55 8.25 7.70 1w4mA9 ILE 42 HA 0.09 0.06 0.32 -0.75 4.18 3.90 1w4mA9 ILE 42 HB 0.11 0.11 -0.00 -0.04 1.89 2.06 1w4mA9 ILE 42 HG23 0.05 -0.05 -0.07 -0.04 0.93 0.82 1w4mA9 ILE 42 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.66 1w4mA9 ILE 42 HG12 0.23 0.16 0.01 -0.04 1.49 1.84 1w4mA9 ILE 42 HG13 0.15 -0.06 -0.07 -0.04 1.21 1.19 1w4mA9 ASP 43 H 0.14 0.41 -0.20 -0.55 8.40 8.20 1w4mA9 ASP 43 HA 0.06 0.04 0.40 -0.75 4.63 4.38 1w4mA9 ASP 43 HB2 0.10 0.04 0.13 -0.04 2.71 2.94 1w4mA9 ASP 43 HB3 0.13 0.09 0.10 -0.04 2.70 2.97 1w4mA9 TRP 44 H 0.29 0.47 -0.21 -0.55 7.97 7.97 1w4mA9 TRP 44 HA -0.00 0.11 0.42 -0.75 4.62 4.39 1w4mA9 TRP 44 HD1 -0.02 -0.01 -0.14 -0.04 7.22 7.01 1w4mA9 TRP 44 HE1 -0.04 0.46 -0.19 -0.04 10.20 10.39 1w4mA9 TRP 44 HE3 -0.01 0.01 -0.11 -0.04 7.59 7.45 1w4mA9 TRP 44 HZ2 -0.05 0.25 -0.17 -0.04 7.44 7.42 1w4mA9 TRP 44 HZ3 -0.02 -0.05 -0.09 -0.04 7.13 6.92 1w4mA9 TRP 44 HH2 -0.05 -0.05 -0.22 -0.04 7.19 6.82 1w4mA9 TRP 44 HB2 -0.01 0.00 0.03 -0.04 3.23 3.21 1w4mA9 TRP 44 HB3 -0.00 -0.01 0.11 -0.04 3.23 3.28 1w4mA9 LEU 45 H 0.34 0.59 -0.08 -0.55 8.37 8.67 1w4mA9 LEU 45 HA -0.31 0.01 0.34 -0.75 4.35 3.63 1w4mA9 LEU 45 HG 0.10 -0.04 0.01 -0.04 1.64 1.67 1w4mA9 LEU 45 HD13 0.47 0.03 -0.03 -0.04 0.93 1.36 1w4mA9 LEU 45 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1w4mA9 LEU 45 HB2 0.16 0.32 0.19 -0.04 1.64 2.27 1w4mA9 LEU 45 HB3 0.02 -0.08 -0.10 -0.04 1.64 1.45 1w4mA9 VAL 46 H -0.00 0.41 -0.44 -0.55 8.24 7.66 1w4mA9 VAL 46 HA -0.06 -0.01 0.15 -0.75 4.13 3.45 1w4mA9 VAL 46 HB 0.00 0.10 0.07 -0.04 2.12 2.25 1w4mA9 VAL 46 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1w4mA9 VAL 46 HG23 -0.00 -0.08 -0.36 -0.04 0.95 0.47 1w4mA9 SER 47 H -0.12 0.26 -0.41 -0.55 8.46 7.65 1w4mA9 SER 47 HA -0.09 -0.03 0.45 -0.75 4.49 4.06 1w4mA9 SER 47 HB2 -0.06 -0.09 0.14 -0.04 3.95 3.90 1w4mA9 SER 47 HB3 -0.18 0.11 0.25 -0.04 3.93 4.07 1w4mA9 ASN 48 H -0.33 0.17 -0.64 -0.55 8.53 7.18 1w4mA9 ASN 48 HA -0.25 0.13 0.70 -0.75 4.76 4.59 1w4mA9 ASN 48 HD21 -1.49 -0.05 -0.04 -0.04 7.03 5.40 1w4mA9 ASN 48 HD22 -0.53 0.10 -0.01 -0.04 7.74 7.25 1w4mA9 ASN 48 HB2 -0.68 0.15 0.13 -0.04 2.88 2.44 1w4mA9 ASN 48 HB3 -0.35 -0.33 0.20 -0.04 2.79 2.27 1w4mA9 GLN 49 H -0.17 0.09 0.14 -0.55 8.47 7.98 1w4mA9 GLN 49 HA -0.09 0.24 0.62 -0.75 4.36 4.38 1w4mA9 GLN 49 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 1w4mA9 GLN 49 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.59 1w4mA9 GLN 49 HB2 -0.09 -0.03 0.11 -0.04 2.15 2.10 1w4mA9 GLN 49 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 1w4mA9 GLN 49 HG2 -0.05 0.02 0.08 -0.04 2.40 2.41 1w4mA9 GLN 49 HG3 -0.06 0.03 -0.00 -0.04 2.39 2.32 1w4mA9 SER 50 H -0.16 0.06 -0.24 -0.55 8.46 7.57 1w4mA9 SER 50 HA -0.06 0.02 0.41 -0.75 4.49 4.10 1w4mA9 SER 50 HB2 -0.08 -0.05 0.06 -0.04 3.95 3.84 1w4mA9 SER 50 HB3 -0.15 0.16 0.13 -0.04 3.93 4.03 1w4mA9 VAL 51 H -0.09 0.45 -0.12 -0.55 8.24 7.93 1w4mA9 VAL 51 HA -0.04 0.14 0.70 -0.75 4.13 4.17 1w4mA9 VAL 51 HB -0.03 -0.17 -0.07 -0.04 2.12 1.81 1w4mA9 VAL 51 HG13 -0.02 0.01 -0.46 -0.04 0.97 0.46 1w4mA9 VAL 51 HG23 -0.04 0.06 -0.42 -0.04 0.95 0.50 1w4mA9 ARG 52 H -0.03 -0.11 0.13 -0.55 8.46 7.90 1w4mA9 ARG 52 HA -0.04 0.47 0.99 -0.75 4.34 5.01 1w4mA9 ARG 52 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.84 1w4mA9 ARG 52 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1w4mA9 ARG 52 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.54 1w4mA9 ARG 52 HG3 -0.04 0.20 0.04 -0.04 1.67 1.83 1w4mA9 ARG 52 HD2 -0.03 0.04 -0.10 -0.04 3.22 3.09 1w4mA9 ARG 52 HD3 -0.04 0.01 -0.42 -0.04 3.22 2.74 1w4mA9 ASN 53 H -0.02 -0.02 0.20 -0.55 8.53 8.15 1w4mA9 ASN 53 HA -0.00 0.25 0.65 -0.75 4.76 4.91 1w4mA9 ASN 53 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 1w4mA9 ASN 53 HD22 -0.00 0.07 0.03 -0.04 7.74 7.80 1w4mA9 ASN 53 HB2 -0.01 0.06 0.19 -0.04 2.88 3.08 1w4mA9 ASN 53 HB3 -0.00 -0.27 0.07 -0.04 2.79 2.54 1w4mA9 ARG 54 H 0.01 0.22 0.18 -0.55 8.46 8.32 1w4mA9 ARG 54 HA 0.02 0.20 0.36 -0.75 4.34 4.17 1w4mA9 ARG 54 HB2 0.02 0.10 0.10 -0.04 1.90 2.08 1w4mA9 ARG 54 HB3 0.02 -0.02 0.09 -0.04 1.80 1.84 1w4mA9 ARG 54 HG2 0.04 -0.05 -0.05 -0.04 1.67 1.56 1w4mA9 ARG 54 HG3 0.04 0.05 -0.01 -0.04 1.67 1.72 1w4mA9 ARG 54 HD2 0.04 0.04 -0.01 -0.04 3.22 3.26 1w4mA9 ARG 54 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1w4mA9 GLN 55 H 0.01 0.06 -0.17 -0.55 8.47 7.82 1w4mA9 GLN 55 HA 0.01 0.15 0.44 -0.75 4.36 4.21 1w4mA9 GLN 55 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1w4mA9 GLN 55 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1w4mA9 GLN 55 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 1w4mA9 GLN 55 HB3 0.00 0.07 -0.07 -0.04 2.02 1.98 1w4mA9 GLN 55 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1w4mA9 GLN 55 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1w4mA9 GLU 56 H -0.00 0.05 -0.24 -0.55 8.60 7.86 1w4mA9 GLU 56 HA -0.01 0.11 0.42 -0.75 4.29 4.05 1w4mA9 GLU 56 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 1w4mA9 GLU 56 HB3 -0.02 0.11 0.04 -0.04 1.99 2.08 1w4mA9 GLU 56 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 1w4mA9 GLU 56 HG3 -0.01 -0.09 0.08 -0.04 2.34 2.28 1w4mA9 GLY 57 H -0.01 0.40 -0.30 -0.55 8.43 7.97 1w4mA9 GLY 57 HA2 -0.00 0.16 0.19 -0.51 4.01 3.84 1w4mA9 GLY 57 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1w4mA9 LEU 58 H -0.01 0.19 -0.64 -0.55 8.37 7.36 1w4mA9 LEU 58 HA -0.06 0.04 0.41 -0.75 4.35 3.98 1w4mA9 LEU 58 HG 0.08 -0.05 -0.02 -0.04 1.64 1.61 1w4mA9 LEU 58 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 1w4mA9 LEU 58 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1w4mA9 LEU 58 HB2 0.02 0.22 0.23 -0.04 1.64 2.06 1w4mA9 LEU 58 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 1w4mA9 MET 59 H -0.03 0.42 -0.11 -0.55 8.47 8.20 1w4mA9 MET 59 HA -0.04 0.09 0.45 -0.75 4.52 4.27 1w4mA9 MET 59 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 1w4mA9 MET 59 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.05 1w4mA9 MET 59 HB3 -0.01 0.00 0.08 -0.04 2.03 2.05 1w4mA9 MET 59 HG2 -0.01 0.18 0.15 -0.04 2.63 2.90 1w4mA9 MET 59 HG3 -0.02 0.28 0.24 -0.04 2.56 3.01 1w4mA9 ILE 60 H -0.05 0.42 -0.15 -0.55 8.25 7.92 1w4mA9 ILE 60 HA -0.03 0.05 0.37 -0.75 4.18 3.81 1w4mA9 ILE 60 HB -0.04 0.04 0.05 -0.04 1.89 1.90 1w4mA9 ILE 60 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1w4mA9 ILE 60 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1w4mA9 ILE 60 HG12 -0.03 0.31 0.13 -0.04 1.49 1.86 1w4mA9 ILE 60 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1w4mA9 ALA 61 H -0.19 0.47 -0.34 -0.55 8.40 7.79 1w4mA9 ALA 61 HA -0.26 0.01 0.35 -0.75 4.34 3.69 1w4mA9 ALA 61 HB3 -0.86 0.08 -0.00 -0.04 1.41 0.59 1w4mA9 SER 62 H -0.28 0.34 -0.55 -0.55 8.46 7.42 1w4mA9 SER 62 HA -0.05 -0.04 0.36 -0.75 4.49 4.00 1w4mA9 SER 62 HB2 -0.07 0.13 0.26 -0.04 3.95 4.23 1w4mA9 SER 62 HB3 -0.01 0.02 0.01 -0.04 3.93 3.90 1w4mA9 SER 63 H -0.07 0.41 -0.32 -0.55 8.46 7.93 1w4mA9 SER 63 HA 0.01 0.10 0.49 -0.75 4.49 4.33 1w4mA9 SER 63 HB2 -0.01 0.10 0.19 -0.04 3.95 4.19 1w4mA9 SER 63 HB3 0.04 -0.04 -0.00 -0.04 3.93 3.89 1w4mA9 LEU 64 H -0.01 0.34 -0.29 -0.55 8.37 7.87 1w4mA9 LEU 64 HA 0.36 0.01 0.40 -0.75 4.35 4.37 1w4mA9 LEU 64 HG 0.12 -0.03 0.02 -0.04 1.64 1.72 1w4mA9 LEU 64 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.89 1w4mA9 LEU 64 HD23 0.27 -0.01 -0.04 -0.04 0.89 1.07 1w4mA9 LEU 64 HB2 0.00 0.20 0.24 -0.04 1.64 2.03 1w4mA9 LEU 64 HB3 0.22 -0.02 -0.03 -0.04 1.64 1.76 1w4mA9 LEU 65 H 0.10 0.49 -0.08 -0.55 8.37 8.34 1w4mA9 LEU 65 HA 0.10 -0.19 0.43 -0.75 4.35 3.93 1w4mA9 LEU 65 HG 0.04 0.10 -0.22 -0.04 1.64 1.52 1w4mA9 LEU 65 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1w4mA9 LEU 65 HD23 0.02 -0.04 -0.24 -0.04 0.89 0.59 1w4mA9 LEU 65 HB2 0.20 -0.06 -0.00 -0.04 1.64 1.74 1w4mA9 LEU 65 HB3 0.18 0.09 -0.02 -0.04 1.64 1.85 1w4mA9 ASN 66 H 0.04 0.23 -0.53 -0.55 8.53 7.73 1w4mA9 ASN 66 HA -0.00 0.11 0.41 -0.75 4.76 4.53 1w4mA9 ASN 66 HD21 -0.00 0.05 0.05 -0.04 7.03 7.08 1w4mA9 ASN 66 HD22 -0.02 -0.09 -0.06 -0.04 7.74 7.54 1w4mA9 ASN 66 HB2 0.01 0.19 0.21 -0.04 2.88 3.25 1w4mA9 ASN 66 HB3 0.01 -0.00 0.31 -0.04 2.79 3.07 1w4mA9 GLU 67 H -0.05 0.46 -0.13 -0.55 8.60 8.33 1w4mA9 GLU 67 HA -0.16 0.05 0.48 -0.75 4.29 3.91 1w4mA9 GLU 67 HB2 -0.35 0.11 0.17 -0.04 2.09 1.97 1w4mA9 GLU 67 HB3 -0.77 -0.04 0.01 -0.04 1.99 1.15 1w4mA9 GLU 67 HG2 -0.12 0.02 0.06 -0.04 2.34 2.26 1w4mA9 GLU 67 HG3 -0.04 0.02 0.05 -0.04 2.34 2.34 1w4mA9 GLY 68 H -0.12 0.10 -0.62 -0.55 8.43 7.24 1w4mA9 GLY 68 HA2 -0.14 0.12 0.80 -0.51 4.01 4.27 1w4mA9 GLY 68 HA3 -0.07 0.16 0.30 -0.51 4.01 3.89 1w4mA9 TYR 69 H -0.14 0.34 0.12 -0.55 8.29 8.06 1w4mA9 TYR 69 HA -0.23 0.06 0.41 -0.75 4.56 4.04 1w4mA9 TYR 69 HD2 -0.48 0.02 0.07 -0.04 7.15 6.73 1w4mA9 TYR 69 HE2 -0.16 -0.05 -0.08 -0.04 6.85 6.52 1w4mA9 TYR 69 HB2 0.03 0.02 -0.03 -0.04 3.06 3.03 1w4mA9 TYR 69 HB3 -0.07 -0.05 -0.05 -0.04 2.98 2.77 1w4mA9 LEU 70 H 0.15 -0.02 -0.19 -0.55 8.37 7.76 1w4mA9 LEU 70 HA 0.17 0.28 0.77 -0.75 4.35 4.82 1w4mA9 LEU 70 HG 0.22 -0.07 -0.11 -0.04 1.64 1.64 1w4mA9 LEU 70 HD13 -0.24 -0.01 -0.22 -0.04 0.93 0.42 1w4mA9 LEU 70 HD23 0.44 -0.02 -0.29 -0.04 0.89 0.99 1w4mA9 LEU 70 HB2 0.14 -0.12 -0.05 -0.04 1.64 1.57 1w4mA9 LEU 70 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1w4mA9 GLN 71 H -0.25 0.29 0.08 -0.55 8.47 8.04 1w4mA9 GLN 71 HA -0.19 0.21 0.77 -0.75 4.36 4.40 1w4mA9 GLN 71 HE21 0.07 -0.06 -0.02 -0.04 6.97 6.92 1w4mA9 GLN 71 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1w4mA9 GLN 71 HB2 -0.45 0.02 -0.25 -0.04 2.15 1.43 1w4mA9 GLN 71 HB3 -1.85 -0.12 0.06 -0.04 2.02 0.07 1w4mA9 GLN 71 HG2 -0.18 -0.08 -0.03 -0.04 2.40 2.06 1w4mA9 GLN 71 HG3 -0.19 0.05 0.05 -0.04 2.39 2.26 1w4mA9 PRO 72 HA -0.40 0.20 0.56 -0.51 4.44 4.29 1w4mA9 PRO 72 HB2 -0.12 -0.06 -0.13 -0.04 2.28 1.93 1w4mA9 PRO 72 HB3 0.01 0.04 0.12 -0.04 2.02 2.16 1w4mA9 PRO 72 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 1w4mA9 PRO 72 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 1w4mA9 PRO 72 HD2 -0.07 0.19 0.17 -0.04 3.68 3.93 1w4mA9 PRO 72 HD3 0.07 0.11 0.01 -0.04 3.65 3.79 1w4mA9 ALA 73 H -0.37 0.41 0.33 -0.55 8.40 8.22 1w4mA9 ALA 73 HA -0.11 0.12 0.70 -0.75 4.34 4.30 1w4mA9 ALA 73 HB3 -0.09 0.00 -0.10 -0.04 1.41 1.18 1w4mA9 GLY 74 H 0.00 0.21 0.13 -0.55 8.43 8.23 1w4mA9 GLY 74 HA2 0.06 0.20 1.01 -0.51 4.01 4.77 1w4mA9 GLY 74 HA3 0.12 0.08 0.37 -0.51 4.01 4.08 1w4mA9 ASP 75 H 0.01 0.21 0.19 -0.55 8.40 8.27 1w4mA9 ASP 75 HA -0.01 0.19 0.55 -0.75 4.63 4.61 1w4mA9 ASP 75 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 1w4mA9 ASP 75 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.67 1w4mA9 MET 76 H -0.07 0.09 0.01 -0.55 8.47 7.95 1w4mA9 MET 76 HA -0.05 0.15 0.41 -0.75 4.52 4.28 1w4mA9 MET 76 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1w4mA9 MET 76 HB2 -0.10 0.05 0.08 -0.04 2.15 2.13 1w4mA9 MET 76 HB3 -0.15 -0.03 0.04 -0.04 2.03 1.85 1w4mA9 MET 76 HG2 -0.06 0.02 -0.11 -0.04 2.63 2.44 1w4mA9 MET 76 HG3 -0.06 0.04 -0.01 -0.04 2.56 2.49 1w4mA9 SER 77 H -0.14 0.12 -0.19 -0.55 8.46 7.69 1w4mA9 SER 77 HA -0.08 0.10 0.38 -0.75 4.49 4.13 1w4mA9 SER 77 HB2 -0.19 0.12 0.06 -0.04 3.95 3.89 1w4mA9 SER 77 HB3 -0.36 -0.04 0.13 -0.04 3.93 3.63 1w4mA9 LYS 78 H -0.06 0.10 -0.78 -0.55 8.42 7.12 1w4mA9 LYS 78 HA -0.03 0.12 0.39 -0.75 4.32 4.04 1w4mA9 LYS 78 HB2 -0.02 0.03 0.17 -0.04 1.87 2.01 1w4mA9 LYS 78 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1w4mA9 LYS 78 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1w4mA9 LYS 78 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.41 1w4mA9 LYS 78 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 1w4mA9 LYS 78 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.63 1w4mA9 LYS 78 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1w4mA9 LYS 78 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1w4mA9 SER 79 H -0.03 0.31 -0.43 -0.55 8.46 7.77 1w4mA9 SER 79 HA -0.01 0.16 0.75 -0.75 4.49 4.63 1w4mA9 SER 79 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1w4mA9 SER 79 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 1w4mA9 ALA 80 H -0.02 0.24 -0.16 -0.55 8.40 7.92 1w4mA9 ALA 80 HA -0.00 0.04 0.44 -0.75 4.34 4.07 1w4mA9 ALA 80 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 1w4mA9 VAL 81 H -0.01 0.19 -0.48 -0.55 8.24 7.40 1w4mA9 VAL 81 HA 0.01 0.14 0.43 -0.75 4.13 3.96 1w4mA9 VAL 81 HB -0.00 0.01 0.05 -0.04 2.12 2.14 1w4mA9 VAL 81 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1w4mA9 VAL 81 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 1w4mA9 ASP 82 H -0.00 0.14 -0.76 -0.55 8.40 7.23 1w4mA9 ASP 82 HA -0.00 0.05 0.36 -0.75 4.63 4.28 1w4mA9 ASP 82 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.80 1w4mA9 ASP 82 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 1w4mA9 GLY 83 H 0.00 0.10 -0.18 -0.55 8.43 7.80 1w4mA9 GLY 83 HA2 0.00 -0.10 0.34 -0.51 4.01 3.74 1w4mA9 GLY 83 HA3 0.00 0.09 0.43 -0.51 4.01 4.02 1w4mA9 THR 84 H 0.00 0.06 0.07 -0.55 8.28 7.86 1w4mA9 THR 84 HA 0.00 0.08 0.48 -0.75 4.39 4.20 1w4mA9 THR 84 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 1w4mA9 THR 84 HG23 0.00 0.02 0.04 -0.04 1.22 1.25 1w4mA9 ALA 85 H 0.00 0.20 0.14 -0.55 8.40 8.20 1w4mA9 ALA 85 HA 0.01 0.19 0.60 -0.75 4.34 4.38 1w4mA9 ALA 85 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1w4mA9 GLU 86 H 0.01 0.03 -0.63 -0.55 8.60 7.47 1w4mA9 GLU 86 HA 0.01 0.16 0.52 -0.75 4.29 4.22 1w4mA9 GLU 86 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 1w4mA9 GLU 86 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1w4mA9 GLU 86 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1w4mA9 GLU 86 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 1w4mA9 ASN 87 H 0.02 0.09 -0.18 -0.55 8.53 7.91 1w4mA9 ASN 87 HA 0.04 0.29 0.81 -0.75 4.76 5.15 1w4mA9 ASN 87 HD21 0.04 0.01 0.09 -0.04 7.03 7.13 1w4mA9 ASN 87 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1w4mA9 ASN 87 HB2 0.05 -0.02 0.15 -0.04 2.88 3.01 1w4mA9 ASN 87 HB3 0.02 0.04 -0.05 -0.04 2.79 2.76 1w4mA9 PRO 88 HA 0.05 0.15 0.37 -0.51 4.44 4.50 1w4mA9 PRO 88 HB2 0.06 -0.03 0.06 -0.04 2.28 2.32 1w4mA9 PRO 88 HB3 0.03 0.09 -0.09 -0.04 2.02 2.02 1w4mA9 PRO 88 HG2 0.05 -0.01 -0.19 -0.04 2.03 1.84 1w4mA9 PRO 88 HG3 0.03 0.16 -0.11 -0.04 2.03 2.07 1w4mA9 PRO 88 HD2 0.06 0.16 -0.16 -0.04 3.68 3.69 1w4mA9 PRO 88 HD3 0.03 0.16 -0.85 -0.04 3.65 2.96 1w4mA9 PHE 89 H 0.15 0.17 -0.89 -0.55 8.34 7.21 1w4mA9 PHE 89 HA -0.21 0.13 0.78 -0.75 4.62 4.56 1w4mA9 PHE 89 HD2 -0.19 -0.04 -0.34 -0.04 7.28 6.67 1w4mA9 PHE 89 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.10 1w4mA9 PHE 89 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1w4mA9 PHE 89 HB2 -0.12 0.04 -0.09 -0.04 3.15 2.93 1w4mA9 PHE 89 HB3 -0.07 0.01 -0.03 -0.04 3.06 2.93 1w4mA9 LEU 90 H -0.10 0.22 0.10 -0.55 8.37 8.04 1w4mA9 LEU 90 HA 0.10 0.21 0.86 -0.75 4.35 4.76 1w4mA9 LEU 90 HG 0.06 0.08 -0.32 -0.04 1.64 1.42 1w4mA9 LEU 90 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1w4mA9 LEU 90 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1w4mA9 LEU 90 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 1w4mA9 LEU 90 HB3 0.02 -0.10 0.02 -0.04 1.64 1.54 1w4mA9 ASP 91 H 0.11 0.24 0.06 -0.55 8.40 8.26 1w4mA9 ASP 91 HA 0.18 0.12 0.35 -0.75 4.63 4.52 1w4mA9 ASP 91 HB2 0.11 -0.00 0.12 -0.04 2.71 2.90 1w4mA9 ASP 91 HB3 0.15 0.07 -0.01 -0.04 2.70 2.86 1w4mA9 ASN 92 H 0.04 0.13 -0.80 -0.55 8.53 7.35 1w4mA9 ASN 92 HA 0.01 0.30 0.90 -0.75 4.76 5.22 1w4mA9 ASN 92 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1w4mA9 ASN 92 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 1w4mA9 ASN 92 HB2 -0.00 0.02 -0.01 -0.04 2.88 2.84 1w4mA9 ASN 92 HB3 -0.05 -0.11 0.03 -0.04 2.79 2.62 1w4mA9 PRO 93 HA -0.01 0.01 0.47 -0.51 4.44 4.40 1w4mA9 PRO 93 HB2 -0.00 0.10 0.02 -0.04 2.28 2.35 1w4mA9 PRO 93 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 1w4mA9 PRO 93 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1w4mA9 PRO 93 HG3 0.01 0.09 0.08 -0.04 2.03 2.18 1w4mA9 PRO 93 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 1w4mA9 PRO 93 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 1w4mA9 ASP 94 H -0.10 0.01 -0.31 -0.55 8.40 7.44 1w4mA9 ASP 94 HA -0.23 0.13 0.43 -0.75 4.63 4.20 1w4mA9 ASP 94 HB2 -0.11 -0.07 0.06 -0.04 2.71 2.55 1w4mA9 ASP 94 HB3 -0.16 -0.02 -0.04 -0.04 2.70 2.43 1w4mA9 ALA 95 H -0.25 0.08 -0.28 -0.55 8.40 7.40 1w4mA9 ALA 95 HA -0.52 0.03 0.72 -0.75 4.34 3.82 1w4mA9 ALA 95 HB3 -0.30 -0.03 0.07 -0.04 1.41 1.12 1w4mA9 PHE 96 H -0.51 0.27 0.38 -0.55 8.34 7.93 1w4mA9 PHE 96 HA -0.26 0.30 1.05 -0.75 4.62 4.96 1w4mA9 PHE 96 HD2 -0.07 0.01 -0.19 -0.04 7.28 6.99 1w4mA9 PHE 96 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.23 1w4mA9 PHE 96 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1w4mA9 PHE 96 HB2 -0.22 -0.02 0.14 -0.04 3.15 3.01 1w4mA9 PHE 96 HB3 -0.14 -0.00 0.01 -0.04 3.06 2.88 1w4mA9 TYR 97 H -0.18 0.70 0.19 -0.55 8.29 8.45 1w4mA9 TYR 97 HA -0.36 0.21 0.60 -0.75 4.56 4.26 1w4mA9 TYR 97 HD2 -0.36 -0.04 -0.22 -0.04 7.15 6.49 1w4mA9 TYR 97 HE2 -0.35 0.09 0.07 -0.04 6.85 6.62 1w4mA9 TYR 97 HB2 -0.53 -0.03 -0.12 -0.04 3.06 2.33 1w4mA9 TYR 97 HB3 -0.46 0.02 -0.09 -0.04 2.98 2.41 1w4mA9 TYR 98 H -0.44 0.49 0.15 -0.55 8.29 7.93 1w4mA9 TYR 98 HA -0.53 0.33 1.10 -0.75 4.56 4.71 1w4mA9 TYR 98 HD2 -0.11 0.16 -0.10 -0.04 7.15 7.06 1w4mA9 TYR 98 HE2 -0.27 0.01 -0.07 -0.04 6.85 6.48 1w4mA9 TYR 98 HB2 0.05 0.36 -0.22 -0.04 3.06 3.21 1w4mA9 TYR 98 HB3 -0.10 -0.23 -0.10 -0.04 2.98 2.50 1w4mA9 PHE 99 H 0.50 0.50 0.19 -0.55 8.34 8.97 1w4mA9 PHE 99 HA 0.22 0.26 0.69 -0.75 4.62 5.03 1w4mA9 PHE 99 HD2 0.23 0.07 0.01 -0.04 7.28 7.55 1w4mA9 PHE 99 HE2 -0.06 -0.02 -0.12 -0.04 7.38 7.14 1w4mA9 PHE 99 HZ -0.27 -0.08 -0.14 -0.04 7.32 6.79 1w4mA9 PHE 99 HB2 0.46 -0.01 0.08 -0.04 3.15 3.65 1w4mA9 PHE 99 HB3 0.29 -0.01 0.06 -0.04 3.06 3.36