============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 9 1.040 55.044 63.025 48.668 -99.200 -91.000 TRP6 9 1.020 56.895 63.918 47.771 -99.200 -91.000 PHE 17 1.000 54.310 47.905 57.705 -99.200 -91.000 TYR 20 0.840 54.966 52.555 64.258 -99.200 -91.000 PHE 28 1.000 56.381 43.418 73.657 -99.200 -91.000 PHE 50 1.000 53.580 69.207 56.949 -99.200 -91.000 PHE 58 1.000 44.082 47.390 56.040 -99.200 -91.000 TYR 61 0.840 47.881 58.607 64.051 -99.200 -91.000 PHE 65 1.000 52.843 68.102 62.425 -99.200 -91.000 PHE 71 1.000 49.209 67.124 67.014 -99.200 -91.000 HIS 74 0.900 43.973 62.667 72.343 -99.200 -91.000 TRP 89 1.040 59.395 75.275 58.560 -99.200 -91.000 TRP6 89 1.020 59.558 73.795 56.760 -99.200 -91.000 TRP 107 1.040 56.952 62.682 61.244 -99.200 -91.000 TRP6 107 1.020 56.408 63.504 63.291 -99.200 -91.000 TRP 110 1.040 65.049 63.035 55.825 -99.200 -91.000 TRP6 110 1.020 65.409 63.942 57.878 -99.200 -91.000 TYR 117 0.840 64.812 57.975 50.773 -99.200 -91.000 PHE 131 1.000 57.657 58.772 51.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4mA20 MET 1 HA 0.01 -0.02 0.23 -0.75 4.52 3.99 1b4mA20 MET 1 HB2 -0.01 0.01 0.06 -0.04 2.15 2.16 1b4mA20 MET 1 HB3 -0.02 -0.02 -0.12 -0.04 2.03 1.84 1b4mA20 MET 1 HG2 0.01 -0.08 0.07 -0.04 2.63 2.60 1b4mA20 MET 1 HG3 0.00 0.02 0.04 -0.04 2.56 2.58 1b4mA20 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1b4mA20 THR 2 H 0.03 0.13 0.03 -0.55 8.28 7.92 1b4mA20 THR 2 HA 0.04 0.02 0.41 -0.75 4.39 4.11 1b4mA20 THR 2 HB -0.02 0.10 0.25 -0.04 4.32 4.60 1b4mA20 THR 2 HG23 0.04 0.03 0.05 -0.04 1.22 1.29 1b4mA20 LYS 3 H -0.05 0.76 0.27 -0.55 8.42 8.84 1b4mA20 LYS 3 HA 0.16 0.15 0.51 -0.75 4.32 4.39 1b4mA20 LYS 3 HB2 -0.30 0.10 0.14 -0.04 1.87 1.77 1b4mA20 LYS 3 HB3 -0.64 -0.08 -0.10 -0.04 1.79 0.93 1b4mA20 LYS 3 HG2 -0.38 -0.17 -0.13 -0.04 1.46 0.73 1b4mA20 LYS 3 HG3 -0.09 0.03 -0.08 -0.04 1.46 1.28 1b4mA20 LYS 3 HD2 -0.26 0.14 0.06 -0.04 1.69 1.59 1b4mA20 LYS 3 HD3 -0.70 0.02 0.01 -0.04 1.68 0.97 1b4mA20 LYS 3 HE2 -0.17 -0.32 0.02 -0.04 2.99 2.47 1b4mA20 LYS 3 HE3 -0.19 0.09 -0.02 -0.04 2.99 2.83 1b4mA20 ASP 4 H -0.00 0.26 -0.10 -0.55 8.40 8.01 1b4mA20 ASP 4 HA 0.20 -0.02 0.69 -0.75 4.63 4.74 1b4mA20 ASP 4 HB2 0.07 0.01 -0.01 -0.04 2.71 2.74 1b4mA20 ASP 4 HB3 0.12 0.07 0.12 -0.04 2.70 2.97 1b4mA20 GLN 5 H 0.21 0.05 0.06 -0.55 8.47 8.24 1b4mA20 GLN 5 HA 0.15 0.23 0.61 -0.75 4.36 4.59 1b4mA20 GLN 5 HB2 0.18 0.16 -0.33 -0.04 2.15 2.12 1b4mA20 GLN 5 HB3 0.34 -0.10 -0.03 -0.04 2.02 2.19 1b4mA20 GLN 5 HG2 0.48 -0.07 -0.01 -0.04 2.40 2.76 1b4mA20 GLN 5 HG3 0.27 0.05 0.08 -0.04 2.39 2.75 1b4mA20 GLN 5 HE21 0.18 -0.06 -0.01 -0.04 6.97 7.04 1b4mA20 GLN 5 HE22 0.11 -0.02 -0.00 -0.04 7.69 7.74 1b4mA20 ASN 6 H 0.14 0.04 -0.12 -0.55 8.53 8.05 1b4mA20 ASN 6 HA 0.14 -0.02 0.25 -0.75 4.76 4.36 1b4mA20 ASN 6 HB2 0.04 0.07 -0.03 -0.04 2.88 2.91 1b4mA20 ASN 6 HB3 0.04 0.06 0.05 -0.04 2.79 2.90 1b4mA20 ASN 6 HD21 0.08 -0.16 0.05 -0.04 7.03 6.95 1b4mA20 ASN 6 HD22 0.09 0.23 -0.04 -0.04 7.74 7.98 1b4mA20 GLY 7 H 0.13 0.29 0.18 -0.55 8.43 8.48 1b4mA20 GLY 7 HA2 -0.10 0.10 0.47 -0.51 4.01 3.98 1b4mA20 GLY 7 HA3 -0.24 0.07 0.52 -0.51 4.01 3.85 1b4mA20 THR 8 H -0.75 0.31 0.19 -0.55 8.28 7.49 1b4mA20 THR 8 HA 0.16 0.03 0.53 -0.75 4.39 4.36 1b4mA20 THR 8 HB -0.12 -0.01 -0.02 -0.04 4.32 4.13 1b4mA20 THR 8 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 1b4mA20 TRP 9 H 0.36 0.81 0.23 -0.55 7.97 8.82 1b4mA20 TRP 9 HA 0.12 0.03 0.92 -0.75 4.62 4.94 1b4mA20 TRP 9 HB2 0.47 -0.03 0.07 -0.04 3.23 3.70 1b4mA20 TRP 9 HB3 0.35 -0.05 -0.21 -0.04 3.23 3.28 1b4mA20 TRP 9 HD1 0.04 0.11 -0.28 -0.04 7.22 7.05 1b4mA20 TRP 9 HE1 -0.01 -0.07 -0.17 -0.04 10.20 9.90 1b4mA20 TRP 9 HE3 0.02 -0.12 -0.15 -0.04 7.59 7.31 1b4mA20 TRP 9 HZ2 -0.01 0.26 -0.10 -0.04 7.44 7.55 1b4mA20 TRP 9 HZ3 -0.04 -0.05 -0.16 -0.04 7.13 6.84 1b4mA20 TRP 9 HH2 -0.02 0.08 -0.07 -0.04 7.19 7.13 1b4mA20 GLU 10 H 0.14 0.23 0.10 -0.55 8.60 8.52 1b4mA20 GLU 10 HA 0.10 -0.27 0.56 -0.75 4.29 3.92 1b4mA20 GLU 10 HB2 0.07 0.16 0.18 -0.04 2.09 2.46 1b4mA20 GLU 10 HB3 0.05 -0.01 0.06 -0.04 1.99 2.04 1b4mA20 GLU 10 HG2 0.06 -0.10 0.09 -0.04 2.34 2.34 1b4mA20 GLU 10 HG3 0.04 0.11 0.10 -0.04 2.34 2.55 1b4mA20 MET 11 H 0.03 -0.13 0.51 -0.55 8.47 8.33 1b4mA20 MET 11 HA -0.61 0.00 0.40 -0.75 4.52 3.55 1b4mA20 MET 11 HB2 -0.15 -0.02 0.29 -0.04 2.15 2.23 1b4mA20 MET 11 HB3 -0.13 -0.06 0.08 -0.04 2.03 1.88 1b4mA20 MET 11 HG2 -0.38 0.10 -0.13 -0.04 2.63 2.18 1b4mA20 MET 11 HG3 -0.83 -0.03 0.06 -0.04 2.56 1.72 1b4mA20 MET 11 HE3 -0.11 0.02 0.04 -0.04 2.10 2.01 1b4mA20 GLU 12 H -0.03 -0.04 -0.23 -0.55 8.60 7.75 1b4mA20 GLU 12 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 1b4mA20 GLU 12 HB2 0.04 0.13 -0.10 -0.04 2.09 2.12 1b4mA20 GLU 12 HB3 0.02 0.24 0.42 -0.04 1.99 2.63 1b4mA20 GLU 12 HG2 0.03 -0.08 0.08 -0.04 2.34 2.32 1b4mA20 GLU 12 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 1b4mA20 SER 13 H -0.07 0.33 -0.69 -0.55 8.46 7.48 1b4mA20 SER 13 HA 0.03 0.00 0.49 -0.75 4.49 4.25 1b4mA20 SER 13 HB2 0.01 0.07 -0.13 -0.04 3.95 3.86 1b4mA20 SER 13 HB3 0.02 0.02 -0.10 -0.04 3.93 3.83 1b4mA20 ASN 14 H 0.07 0.26 0.16 -0.55 8.53 8.48 1b4mA20 ASN 14 HA -0.09 0.06 0.82 -0.75 4.76 4.80 1b4mA20 ASN 14 HB2 -0.20 -0.04 -0.06 -0.04 2.88 2.54 1b4mA20 ASN 14 HB3 -0.14 0.08 -0.07 -0.04 2.79 2.62 1b4mA20 ASN 14 HD21 -1.17 -0.08 -0.21 -0.04 7.03 5.54 1b4mA20 ASN 14 HD22 -0.42 0.06 -0.02 -0.04 7.74 7.32 1b4mA20 GLU 15 H -0.06 0.14 0.04 -0.55 8.60 8.16 1b4mA20 GLU 15 HA 0.03 0.14 0.45 -0.75 4.29 4.15 1b4mA20 GLU 15 HB2 -0.03 -0.14 0.28 -0.04 2.09 2.16 1b4mA20 GLU 15 HB3 -0.00 0.01 0.20 -0.04 1.99 2.16 1b4mA20 GLU 15 HG2 -0.01 0.00 0.04 -0.04 2.34 2.34 1b4mA20 GLU 15 HG3 -0.03 0.14 0.09 -0.04 2.34 2.49 1b4mA20 ASN 16 H -0.01 0.07 0.17 -0.55 8.53 8.22 1b4mA20 ASN 16 HA 0.10 0.11 0.65 -0.75 4.76 4.86 1b4mA20 ASN 16 HB2 0.07 -0.19 -0.09 -0.04 2.88 2.63 1b4mA20 ASN 16 HB3 0.04 0.09 0.10 -0.04 2.79 2.98 1b4mA20 ASN 16 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.87 1b4mA20 ASN 16 HD22 0.02 0.15 -0.47 -0.04 7.74 7.39 1b4mA20 PHE 17 H 0.21 0.06 0.15 -0.55 8.34 8.21 1b4mA20 PHE 17 HA 0.09 0.30 0.82 -0.75 4.62 5.08 1b4mA20 PHE 17 HB2 0.02 0.03 0.15 -0.04 3.15 3.30 1b4mA20 PHE 17 HB3 0.02 -0.05 0.01 -0.04 3.06 3.00 1b4mA20 PHE 17 HD2 0.01 0.01 -0.16 -0.04 7.28 7.10 1b4mA20 PHE 17 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 1b4mA20 PHE 17 HZ -0.06 -0.22 -0.08 -0.04 7.32 6.92 1b4mA20 GLU 18 H 0.22 0.16 0.18 -0.55 8.60 8.62 1b4mA20 GLU 18 HA 0.02 0.13 0.47 -0.75 4.29 4.16 1b4mA20 GLU 18 HB2 0.06 -0.00 0.18 -0.04 2.09 2.28 1b4mA20 GLU 18 HB3 0.05 0.02 0.10 -0.04 1.99 2.12 1b4mA20 GLU 18 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1b4mA20 GLU 18 HG3 -0.00 -0.17 0.04 -0.04 2.34 2.17 1b4mA20 GLY 19 H 0.07 0.10 -0.07 -0.55 8.43 7.98 1b4mA20 GLY 19 HA2 0.00 0.14 0.33 -0.51 4.01 3.97 1b4mA20 GLY 19 HA3 0.04 0.12 0.23 -0.51 4.01 3.90 1b4mA20 TYR 20 H 0.13 0.19 -0.78 -0.55 8.29 7.27 1b4mA20 TYR 20 HA -0.02 0.07 0.41 -0.75 4.56 4.27 1b4mA20 TYR 20 HB2 -0.05 0.01 -0.09 -0.04 3.06 2.89 1b4mA20 TYR 20 HB3 -0.06 0.16 -0.05 -0.04 2.98 2.99 1b4mA20 TYR 20 HD2 -0.07 0.06 -0.06 -0.04 7.15 7.04 1b4mA20 TYR 20 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.62 1b4mA20 MET 21 H -0.30 0.28 -0.06 -0.55 8.47 7.84 1b4mA20 MET 21 HA -0.78 0.12 0.46 -0.75 4.52 3.56 1b4mA20 MET 21 HB2 -0.24 0.04 0.19 -0.04 2.15 2.10 1b4mA20 MET 21 HB3 -0.29 -0.02 -0.01 -0.04 2.03 1.66 1b4mA20 MET 21 HG2 -0.33 0.04 -0.02 -0.04 2.63 2.27 1b4mA20 MET 21 HG3 -1.07 0.00 -0.06 -0.04 2.56 1.39 1b4mA20 MET 21 HE3 0.03 0.02 -0.08 -0.04 2.10 2.04 1b4mA20 LYS 22 H -0.20 0.31 -0.44 -0.55 8.42 7.54 1b4mA20 LYS 22 HA -0.37 -0.03 0.48 -0.75 4.32 3.64 1b4mA20 LYS 22 HB2 -0.10 -0.03 -0.16 -0.04 1.87 1.54 1b4mA20 LYS 22 HB3 -0.06 0.18 0.02 -0.04 1.79 1.88 1b4mA20 LYS 22 HG2 -0.46 -0.02 0.02 -0.04 1.46 0.97 1b4mA20 LYS 22 HG3 -0.13 -0.01 -0.05 -0.04 1.46 1.23 1b4mA20 LYS 22 HD2 0.05 0.06 -0.17 -0.04 1.69 1.59 1b4mA20 LYS 22 HD3 0.26 0.03 -0.04 -0.04 1.68 1.89 1b4mA20 LYS 22 HE2 0.04 -0.11 -0.05 -0.04 2.99 2.83 1b4mA20 LYS 22 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1b4mA20 ALA 23 H -0.09 0.28 -0.30 -0.55 8.40 7.75 1b4mA20 ALA 23 HA -0.01 0.00 0.43 -0.75 4.34 4.01 1b4mA20 ALA 23 HB3 0.03 0.08 0.18 -0.04 1.41 1.66 1b4mA20 LEU 24 H -0.11 0.27 -0.35 -0.55 8.37 7.63 1b4mA20 LEU 24 HA -0.02 0.11 0.54 -0.75 4.35 4.23 1b4mA20 LEU 24 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1b4mA20 LEU 24 HB3 -0.05 0.04 0.04 -0.04 1.64 1.63 1b4mA20 LEU 24 HG -0.15 0.08 -0.61 -0.04 1.64 0.92 1b4mA20 LEU 24 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.75 1b4mA20 LEU 24 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 1b4mA20 ASP 25 H -0.15 0.02 -1.05 -0.55 8.40 6.67 1b4mA20 ASP 25 HA -0.35 -0.00 0.29 -0.75 4.63 3.80 1b4mA20 ASP 25 HB2 -0.04 0.05 -0.46 -0.04 2.71 2.21 1b4mA20 ASP 25 HB3 -0.05 -0.03 0.11 -0.04 2.70 2.70 1b4mA20 ILE 26 H -0.29 0.16 0.16 -0.55 8.25 7.72 1b4mA20 ILE 26 HA -0.12 0.24 0.89 -0.75 4.18 4.44 1b4mA20 ILE 26 HB -0.19 0.05 -0.12 -0.04 1.89 1.59 1b4mA20 ILE 26 HG12 -0.09 0.04 0.08 -0.04 1.49 1.47 1b4mA20 ILE 26 HG13 -0.11 -0.01 0.04 -0.04 1.21 1.09 1b4mA20 ILE 26 HG23 -0.20 -0.07 -0.10 -0.04 0.93 0.51 1b4mA20 ILE 26 HD13 -0.13 0.01 0.02 -0.04 0.88 0.73 1b4mA20 ASP 27 H -0.33 0.03 0.02 -0.55 8.40 7.58 1b4mA20 ASP 27 HA -0.09 0.10 0.36 -0.75 4.63 4.25 1b4mA20 ASP 27 HB2 -0.08 0.08 -0.45 -0.04 2.71 2.22 1b4mA20 ASP 27 HB3 -0.05 -0.22 -0.18 -0.04 2.70 2.21 1b4mA20 PHE 28 H 0.21 0.25 0.05 -0.55 8.34 8.30 1b4mA20 PHE 28 HA -0.02 0.10 0.57 -0.75 4.62 4.52 1b4mA20 PHE 28 HB2 -0.01 0.05 0.08 -0.04 3.15 3.23 1b4mA20 PHE 28 HB3 -0.01 0.02 0.18 -0.04 3.06 3.21 1b4mA20 PHE 28 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.24 1b4mA20 PHE 28 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 1b4mA20 PHE 28 HZ -0.01 0.05 -0.02 -0.04 7.32 7.30 1b4mA20 ALA 29 H 0.03 0.07 -0.82 -0.55 8.40 7.14 1b4mA20 ALA 29 HA 0.03 -0.10 0.37 -0.75 4.34 3.89 1b4mA20 ALA 29 HB3 0.05 0.06 -0.06 -0.04 1.41 1.42 1b4mA20 THR 30 H -0.01 0.01 0.03 -0.55 8.28 7.76 1b4mA20 THR 30 HA -0.00 0.31 0.95 -0.75 4.39 4.89 1b4mA20 THR 30 HB -0.05 -0.03 -0.01 -0.04 4.32 4.20 1b4mA20 THR 30 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 1b4mA20 ARG 31 H -0.01 -0.12 0.08 -0.55 8.46 7.86 1b4mA20 ARG 31 HA -0.02 -0.02 0.31 -0.75 4.34 3.86 1b4mA20 ARG 31 HB2 -0.03 -0.11 0.19 -0.04 1.90 1.91 1b4mA20 ARG 31 HB3 0.01 -0.03 0.15 -0.04 1.80 1.89 1b4mA20 ARG 31 HG2 -0.00 0.09 -0.32 -0.04 1.67 1.40 1b4mA20 ARG 31 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1b4mA20 ARG 31 HD2 0.02 -0.13 0.05 -0.04 3.22 3.12 1b4mA20 ARG 31 HD3 0.02 0.10 -0.03 -0.04 3.22 3.27 1b4mA20 LYS 32 H -0.06 0.04 0.15 -0.55 8.42 8.00 1b4mA20 LYS 32 HA -0.04 0.02 0.34 -0.75 4.32 3.88 1b4mA20 LYS 32 HB2 -0.01 -0.11 -0.29 -0.04 1.87 1.42 1b4mA20 LYS 32 HB3 -0.01 0.27 0.23 -0.04 1.79 2.24 1b4mA20 LYS 32 HG2 -0.01 0.04 0.13 -0.04 1.46 1.58 1b4mA20 LYS 32 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.43 1b4mA20 LYS 32 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1b4mA20 LYS 32 HD3 -0.00 0.05 -0.02 -0.04 1.68 1.67 1b4mA20 LYS 32 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1b4mA20 LYS 32 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1b4mA20 ILE 33 H -0.07 -0.25 -0.03 -0.55 8.25 7.35 1b4mA20 ILE 33 HA 0.00 0.20 0.53 -0.75 4.18 4.16 1b4mA20 ILE 33 HB 0.01 0.04 -0.27 -0.04 1.89 1.63 1b4mA20 ILE 33 HG12 0.03 -0.04 0.02 -0.04 1.49 1.46 1b4mA20 ILE 33 HG13 0.01 0.12 0.27 -0.04 1.21 1.57 1b4mA20 ILE 33 HG23 0.10 -0.00 -0.20 -0.04 0.93 0.79 1b4mA20 ILE 33 HD13 0.01 0.03 -0.15 -0.04 0.88 0.72 1b4mA20 ALA 34 H -0.07 0.08 0.05 -0.55 8.40 7.92 1b4mA20 ALA 34 HA -0.12 0.34 0.65 -0.75 4.34 4.45 1b4mA20 ALA 34 HB3 -0.05 0.03 0.02 -0.04 1.41 1.36 1b4mA20 VAL 35 H -0.24 0.03 -0.57 -0.55 8.24 6.90 1b4mA20 VAL 35 HA -0.83 -0.03 0.34 -0.75 4.13 2.85 1b4mA20 VAL 35 HB -0.17 0.09 -0.01 -0.04 2.12 2.00 1b4mA20 VAL 35 HG13 -0.15 0.02 -0.07 -0.04 0.97 0.73 1b4mA20 VAL 35 HG23 -0.14 -0.02 0.04 -0.04 0.95 0.79 1b4mA20 ARG 36 H -0.25 0.22 -0.58 -0.55 8.46 7.30 1b4mA20 ARG 36 HA -0.01 -0.09 0.50 -0.75 4.34 3.98 1b4mA20 ARG 36 HB2 -0.01 0.10 0.01 -0.04 1.90 1.95 1b4mA20 ARG 36 HB3 -0.05 0.01 -0.12 -0.04 1.80 1.60 1b4mA20 ARG 36 HG2 0.01 0.06 -0.14 -0.04 1.67 1.57 1b4mA20 ARG 36 HG3 0.01 0.06 -0.62 -0.04 1.67 1.08 1b4mA20 ARG 36 HD2 0.02 -0.17 -0.07 -0.04 3.22 2.96 1b4mA20 ARG 36 HD3 0.03 0.04 -0.01 -0.04 3.22 3.25 1b4mA20 LEU 37 H -0.00 0.08 0.10 -0.55 8.37 8.00 1b4mA20 LEU 37 HA -0.00 0.09 0.33 -0.75 4.35 4.01 1b4mA20 LEU 37 HB2 -0.45 -0.11 0.14 -0.04 1.64 1.19 1b4mA20 LEU 37 HB3 -0.20 0.39 0.53 -0.04 1.64 2.31 1b4mA20 LEU 37 HG -0.47 -0.16 -0.63 -0.04 1.64 0.34 1b4mA20 LEU 37 HD13 -1.93 0.01 -0.09 -0.04 0.93 -1.12 1b4mA20 LEU 37 HD23 -0.17 -0.04 -0.41 -0.04 0.89 0.23 1b4mA20 THR 38 H 0.02 0.14 0.04 -0.55 8.28 7.93 1b4mA20 THR 38 HA -0.03 0.09 0.35 -0.75 4.39 4.04 1b4mA20 THR 38 HB 0.12 0.04 0.03 -0.04 4.32 4.48 1b4mA20 THR 38 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 1b4mA20 GLN 39 H 0.00 0.35 0.01 -0.55 8.47 8.29 1b4mA20 GLN 39 HA 0.01 0.05 1.00 -0.75 4.36 4.67 1b4mA20 GLN 39 HB2 0.02 -0.00 -0.18 -0.04 2.15 1.95 1b4mA20 GLN 39 HB3 0.03 0.10 -0.01 -0.04 2.02 2.10 1b4mA20 GLN 39 HG2 0.04 0.13 -0.22 -0.04 2.40 2.31 1b4mA20 GLN 39 HG3 0.02 -0.26 0.11 -0.04 2.39 2.22 1b4mA20 GLN 39 HE21 0.03 0.08 -0.03 -0.04 6.97 7.00 1b4mA20 GLN 39 HE22 0.03 0.04 -0.08 -0.04 7.69 7.63 1b4mA20 THR 40 H 0.06 -0.07 0.21 -0.55 8.28 7.93 1b4mA20 THR 40 HA 0.10 -0.00 0.18 -0.75 4.39 3.92 1b4mA20 THR 40 HB 0.04 0.14 0.37 -0.04 4.32 4.83 1b4mA20 THR 40 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 1b4mA20 LYS 41 H 0.18 0.08 0.16 -0.55 8.42 8.29 1b4mA20 LYS 41 HA 0.09 0.04 0.53 -0.75 4.32 4.23 1b4mA20 LYS 41 HB2 0.20 0.01 0.10 -0.04 1.87 2.13 1b4mA20 LYS 41 HB3 0.49 0.14 0.20 -0.04 1.79 2.57 1b4mA20 LYS 41 HG2 0.09 0.02 -0.06 -0.04 1.46 1.47 1b4mA20 LYS 41 HG3 0.20 0.03 -0.06 -0.04 1.46 1.60 1b4mA20 LYS 41 HD2 0.09 -0.00 -0.16 -0.04 1.69 1.57 1b4mA20 LYS 41 HD3 0.29 -0.11 -0.90 -0.04 1.68 0.91 1b4mA20 LYS 41 HE2 -0.34 -0.10 -0.35 -0.04 2.99 2.16 1b4mA20 LYS 41 HE3 -0.06 0.10 -0.27 -0.04 2.99 2.73 1b4mA20 ILE 42 H 0.07 0.29 0.12 -0.55 8.25 8.18 1b4mA20 ILE 42 HA 0.35 -0.07 0.69 -0.75 4.18 4.39 1b4mA20 ILE 42 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1b4mA20 ILE 42 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 1b4mA20 ILE 42 HG13 0.11 -0.09 -0.89 -0.04 1.21 0.30 1b4mA20 ILE 42 HG23 0.06 -0.03 -0.01 -0.04 0.93 0.91 1b4mA20 ILE 42 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 1b4mA20 ILE 43 H 0.23 0.22 0.04 -0.55 8.25 8.19 1b4mA20 ILE 43 HA -0.14 0.07 0.72 -0.75 4.18 4.07 1b4mA20 ILE 43 HB 0.10 0.04 -0.26 -0.04 1.89 1.73 1b4mA20 ILE 43 HG12 0.25 -0.12 -0.20 -0.04 1.49 1.38 1b4mA20 ILE 43 HG13 0.18 -0.03 -0.03 -0.04 1.21 1.30 1b4mA20 ILE 43 HG23 0.43 -0.03 -0.22 -0.04 0.93 1.07 1b4mA20 ILE 43 HD13 0.15 0.05 -0.11 -0.04 0.88 0.93 1b4mA20 VAL 44 H -0.48 0.11 -0.18 -0.55 8.24 7.14 1b4mA20 VAL 44 HA -0.02 0.12 0.65 -0.75 4.13 4.12 1b4mA20 VAL 44 HB -0.23 0.04 0.16 -0.04 2.12 2.05 1b4mA20 VAL 44 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.85 1b4mA20 VAL 44 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.65 1b4mA20 GLN 45 H 0.12 0.14 0.00 -0.55 8.47 8.19 1b4mA20 GLN 45 HA 0.34 0.02 0.70 -0.75 4.36 4.66 1b4mA20 GLN 45 HB2 0.56 -0.04 0.07 -0.04 2.15 2.70 1b4mA20 GLN 45 HB3 0.27 0.00 0.22 -0.04 2.02 2.47 1b4mA20 GLN 45 HG2 0.51 -0.05 -0.05 -0.04 2.40 2.77 1b4mA20 GLN 45 HG3 0.63 0.03 -0.06 -0.04 2.39 2.95 1b4mA20 GLN 45 HE21 0.20 -0.10 -0.42 -0.04 6.97 6.61 1b4mA20 GLN 45 HE22 0.05 0.07 -0.10 -0.04 7.69 7.67 1b4mA20 ASP 46 H 0.09 0.41 0.17 -0.55 8.40 8.52 1b4mA20 ASP 46 HA 0.06 0.14 0.47 -0.75 4.63 4.54 1b4mA20 ASP 46 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1b4mA20 ASP 46 HB3 0.05 0.09 0.02 -0.04 2.70 2.82 1b4mA20 GLY 47 H 0.18 0.01 -0.42 -0.55 8.43 7.66 1b4mA20 GLY 47 HA2 0.11 0.09 0.22 -0.51 4.01 3.91 1b4mA20 GLY 47 HA3 0.08 0.16 0.68 -0.51 4.01 4.41 1b4mA20 ASP 48 H 0.09 0.29 -0.02 -0.55 8.40 8.21 1b4mA20 ASP 48 HA 0.16 0.12 0.83 -0.75 4.63 4.99 1b4mA20 ASP 48 HB2 0.08 0.01 0.09 -0.04 2.71 2.85 1b4mA20 ASP 48 HB3 0.07 0.06 0.20 -0.04 2.70 3.00 1b4mA20 ASN 49 H 0.17 0.06 -0.85 -0.55 8.53 7.37 1b4mA20 ASN 49 HA 0.15 0.16 0.54 -0.75 4.76 4.85 1b4mA20 ASN 49 HB2 0.06 -0.08 -0.15 -0.04 2.88 2.68 1b4mA20 ASN 49 HB3 0.04 0.05 0.05 -0.04 2.79 2.89 1b4mA20 ASN 49 HD21 0.06 -0.14 -0.19 -0.04 7.03 6.71 1b4mA20 ASN 49 HD22 0.05 -0.01 0.02 -0.04 7.74 7.77 1b4mA20 PHE 50 H 0.33 0.16 0.18 -0.55 8.34 8.45 1b4mA20 PHE 50 HA 0.04 0.12 0.86 -0.75 4.62 4.89 1b4mA20 PHE 50 HB2 0.16 -0.04 0.01 -0.04 3.15 3.24 1b4mA20 PHE 50 HB3 0.18 -0.00 0.01 -0.04 3.06 3.21 1b4mA20 PHE 50 HD2 0.04 -0.01 -0.19 -0.04 7.28 7.08 1b4mA20 PHE 50 HE2 -0.07 0.04 -0.05 -0.04 7.38 7.26 1b4mA20 PHE 50 HZ -0.04 0.05 -0.04 -0.04 7.32 7.25 1b4mA20 LYS 51 H -0.78 0.36 0.07 -0.55 8.42 7.51 1b4mA20 LYS 51 HA -0.62 0.42 0.92 -0.75 4.32 4.29 1b4mA20 LYS 51 HB2 -0.28 0.01 0.09 -0.04 1.87 1.66 1b4mA20 LYS 51 HB3 -0.30 -0.03 -0.10 -0.04 1.79 1.31 1b4mA20 LYS 51 HG2 -0.20 0.13 -0.23 -0.04 1.46 1.12 1b4mA20 LYS 51 HG3 -0.15 -0.03 -0.67 -0.04 1.46 0.57 1b4mA20 LYS 51 HD2 -0.12 -0.01 -0.08 -0.04 1.69 1.44 1b4mA20 LYS 51 HD3 -0.15 -0.03 -0.08 -0.04 1.68 1.38 1b4mA20 LYS 51 HE2 -0.06 0.02 -0.12 -0.04 2.99 2.79 1b4mA20 LYS 51 HE3 -0.04 0.02 -0.20 -0.04 2.99 2.73 1b4mA20 THR 52 H -0.72 0.36 0.04 -0.55 8.28 7.41 1b4mA20 THR 52 HA -0.31 0.01 0.77 -0.75 4.39 4.10 1b4mA20 THR 52 HB 0.04 0.02 0.18 -0.04 4.32 4.52 1b4mA20 THR 52 HG23 -0.08 0.03 -0.12 -0.04 1.22 1.01 1b4mA20 LYS 53 H -0.14 0.27 0.14 -0.55 8.42 8.14 1b4mA20 LYS 53 HA -0.15 0.00 0.93 -0.75 4.32 4.35 1b4mA20 LYS 53 HB2 -0.12 -0.00 0.01 -0.04 1.87 1.71 1b4mA20 LYS 53 HB3 -0.16 0.09 -0.15 -0.04 1.79 1.53 1b4mA20 LYS 53 HG2 -0.07 0.02 -0.08 -0.04 1.46 1.28 1b4mA20 LYS 53 HG3 -0.05 -0.10 -0.09 -0.04 1.46 1.17 1b4mA20 LYS 53 HD2 -0.02 -0.05 -0.47 -0.04 1.69 1.11 1b4mA20 LYS 53 HD3 -0.05 -0.02 -0.11 -0.04 1.68 1.45 1b4mA20 LYS 53 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1b4mA20 LYS 53 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1b4mA20 THR 54 H -0.06 0.09 0.05 -0.55 8.28 7.81 1b4mA20 THR 54 HA 0.02 0.25 0.98 -0.75 4.39 4.90 1b4mA20 THR 54 HB -0.00 0.02 -0.07 -0.04 4.32 4.22 1b4mA20 THR 54 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1b4mA20 ASN 55 H 0.03 0.14 -0.11 -0.55 8.53 8.04 1b4mA20 ASN 55 HA 0.01 0.13 0.59 -0.75 4.76 4.74 1b4mA20 ASN 55 HB2 0.01 0.02 -0.33 -0.04 2.88 2.55 1b4mA20 ASN 55 HB3 0.02 -0.04 0.16 -0.04 2.79 2.90 1b4mA20 ASN 55 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 1b4mA20 ASN 55 HD22 0.02 -0.03 0.08 -0.04 7.74 7.76 1b4mA20 SER 56 H 0.01 -0.08 -0.12 -0.55 8.46 7.73 1b4mA20 SER 56 HA 0.01 -0.01 0.63 -0.75 4.49 4.37 1b4mA20 SER 56 HB2 -0.06 0.00 -0.21 -0.04 3.95 3.64 1b4mA20 SER 56 HB3 -0.01 -0.12 -0.08 -0.04 3.93 3.68 1b4mA20 THR 57 H 0.03 0.31 0.38 -0.55 8.28 8.45 1b4mA20 THR 57 HA 0.13 0.10 0.43 -0.75 4.39 4.29 1b4mA20 THR 57 HB 0.45 0.04 0.05 -0.04 4.32 4.82 1b4mA20 THR 57 HG23 0.11 0.01 0.10 -0.04 1.22 1.39 1b4mA20 PHE 58 H -0.16 0.08 -0.40 -0.55 8.34 7.30 1b4mA20 PHE 58 HA 0.02 0.08 0.34 -0.75 4.62 4.31 1b4mA20 PHE 58 HB2 0.02 -0.01 0.08 -0.04 3.15 3.19 1b4mA20 PHE 58 HB3 0.01 0.22 0.03 -0.04 3.06 3.29 1b4mA20 PHE 58 HD2 0.01 -0.06 -0.24 -0.04 7.28 6.95 1b4mA20 PHE 58 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 1b4mA20 PHE 58 HZ -0.01 0.11 0.04 -0.04 7.32 7.42 1b4mA20 ARG 59 H 0.01 0.27 -0.18 -0.55 8.46 8.01 1b4mA20 ARG 59 HA 0.01 0.12 0.21 -0.75 4.34 3.93 1b4mA20 ARG 59 HB2 -0.23 0.19 -0.22 -0.04 1.90 1.60 1b4mA20 ARG 59 HB3 -0.07 -0.11 -0.02 -0.04 1.80 1.56 1b4mA20 ARG 59 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.58 1b4mA20 ARG 59 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.56 1b4mA20 ARG 59 HD2 -0.00 0.13 0.05 -0.04 3.22 3.36 1b4mA20 ARG 59 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1b4mA20 ASN 60 H 0.05 0.18 0.02 -0.55 8.53 8.23 1b4mA20 ASN 60 HA 0.02 0.00 0.58 -0.75 4.76 4.61 1b4mA20 ASN 60 HB2 0.03 0.04 0.14 -0.04 2.88 3.04 1b4mA20 ASN 60 HB3 0.00 0.08 -0.09 -0.04 2.79 2.74 1b4mA20 ASN 60 HD21 0.05 -0.02 0.03 -0.04 7.03 7.05 1b4mA20 ASN 60 HD22 0.06 0.28 -0.07 -0.04 7.74 7.97 1b4mA20 TYR 61 H 0.07 0.22 0.09 -0.55 8.29 8.11 1b4mA20 TYR 61 HA -0.05 0.14 0.84 -0.75 4.56 4.74 1b4mA20 TYR 61 HB2 -0.04 -0.02 -0.18 -0.04 3.06 2.79 1b4mA20 TYR 61 HB3 -0.09 -0.01 0.11 -0.04 2.98 2.96 1b4mA20 TYR 61 HD2 -0.07 -0.01 -0.07 -0.04 7.15 6.96 1b4mA20 TYR 61 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1b4mA20 ASP 62 H -0.28 0.18 0.03 -0.55 8.40 7.78 1b4mA20 ASP 62 HA -0.21 -0.00 0.53 -0.75 4.63 4.19 1b4mA20 ASP 62 HB2 -0.25 -0.04 -0.02 -0.04 2.71 2.36 1b4mA20 ASP 62 HB3 -0.17 0.01 0.09 -0.04 2.70 2.58 1b4mA20 LEU 63 H -0.32 0.64 0.23 -0.55 8.37 8.37 1b4mA20 LEU 63 HA -0.52 0.17 0.69 -0.75 4.35 3.93 1b4mA20 LEU 63 HB2 -0.35 0.04 0.09 -0.04 1.64 1.38 1b4mA20 LEU 63 HB3 -0.40 -0.26 0.34 -0.04 1.64 1.28 1b4mA20 LEU 63 HG -1.13 -0.05 0.08 -0.04 1.64 0.49 1b4mA20 LEU 63 HD13 -0.64 0.03 -0.05 -0.04 0.93 0.23 1b4mA20 LEU 63 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1b4mA20 ASP 64 H -0.42 0.17 -0.33 -0.55 8.40 7.28 1b4mA20 ASP 64 HA -0.42 0.09 0.71 -0.75 4.63 4.26 1b4mA20 ASP 64 HB2 -0.18 0.07 0.02 -0.04 2.71 2.58 1b4mA20 ASP 64 HB3 -0.24 -0.04 -0.01 -0.04 2.70 2.37 1b4mA20 PHE 65 H -0.48 0.51 0.29 -0.55 8.34 8.10 1b4mA20 PHE 65 HA -0.31 0.14 0.64 -0.75 4.62 4.34 1b4mA20 PHE 65 HB2 -0.29 -0.12 0.16 -0.04 3.15 2.86 1b4mA20 PHE 65 HB3 -1.24 0.06 -0.17 -0.04 3.06 1.67 1b4mA20 PHE 65 HD2 -0.16 -0.01 -0.30 -0.04 7.28 6.76 1b4mA20 PHE 65 HE2 0.06 -0.06 -0.11 -0.04 7.38 7.22 1b4mA20 PHE 65 HZ 0.39 -0.04 -0.07 -0.04 7.32 7.56 1b4mA20 THR 66 H 0.22 0.21 0.20 -0.55 8.28 8.36 1b4mA20 THR 66 HA 0.29 -0.11 0.60 -0.75 4.39 4.42 1b4mA20 THR 66 HB 0.13 0.16 -0.09 -0.04 4.32 4.48 1b4mA20 THR 66 HG23 0.11 0.04 -0.31 -0.04 1.22 1.02 1b4mA20 VAL 67 H 0.12 0.18 0.03 -0.55 8.24 8.02 1b4mA20 VAL 67 HA -0.12 0.02 0.54 -0.75 4.13 3.81 1b4mA20 VAL 67 HB 0.12 0.03 0.21 -0.04 2.12 2.44 1b4mA20 VAL 67 HG13 0.07 0.03 -0.08 -0.04 0.97 0.96 1b4mA20 VAL 67 HG23 0.19 -0.00 0.02 -0.04 0.95 1.12 1b4mA20 GLY 68 H -0.15 0.32 0.39 -0.55 8.43 8.44 1b4mA20 GLY 68 HA2 -0.07 -0.03 0.57 -0.51 4.01 3.97 1b4mA20 GLY 68 HA3 -0.02 0.12 0.52 -0.51 4.01 4.12 1b4mA20 VAL 69 H -0.02 0.11 -0.64 -0.55 8.24 7.15 1b4mA20 VAL 69 HA 0.05 0.13 0.27 -0.75 4.13 3.83 1b4mA20 VAL 69 HB 0.08 -0.06 -0.11 -0.04 2.12 1.99 1b4mA20 VAL 69 HG13 0.12 -0.10 -0.12 -0.04 0.97 0.83 1b4mA20 VAL 69 HG23 0.17 0.02 -0.10 -0.04 0.95 1.00 1b4mA20 GLU 70 H -0.02 -0.14 -0.52 -0.55 8.60 7.37 1b4mA20 GLU 70 HA 0.01 -0.12 0.22 -0.75 4.29 3.64 1b4mA20 GLU 70 HB2 0.01 0.15 -0.45 -0.04 2.09 1.76 1b4mA20 GLU 70 HB3 0.01 0.04 0.26 -0.04 1.99 2.27 1b4mA20 GLU 70 HG2 -0.01 -0.12 0.06 -0.04 2.34 2.23 1b4mA20 GLU 70 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 1b4mA20 PHE 71 H 0.11 0.10 -0.13 -0.55 8.34 7.87 1b4mA20 PHE 71 HA 0.04 0.07 0.25 -0.75 4.62 4.23 1b4mA20 PHE 71 HB2 0.01 -0.11 0.07 -0.04 3.15 3.07 1b4mA20 PHE 71 HB3 0.07 0.09 0.04 -0.04 3.06 3.21 1b4mA20 PHE 71 HD2 0.16 -0.02 -0.15 -0.04 7.28 7.23 1b4mA20 PHE 71 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 1b4mA20 PHE 71 HZ 0.05 -0.00 0.02 -0.04 7.32 7.35 1b4mA20 ASP 72 H -1.06 0.15 0.09 -0.55 8.40 7.03 1b4mA20 ASP 72 HA -0.23 0.31 0.67 -0.75 4.63 4.62 1b4mA20 ASP 72 HB2 -0.24 0.06 0.02 -0.04 2.71 2.51 1b4mA20 ASP 72 HB3 -0.45 -0.05 0.19 -0.04 2.70 2.35 1b4mA20 GLU 73 H -0.10 0.96 0.08 -0.55 8.60 9.00 1b4mA20 GLU 73 HA 0.14 0.05 0.34 -0.75 4.29 4.06 1b4mA20 GLU 73 HB2 0.10 0.29 0.05 -0.04 2.09 2.49 1b4mA20 GLU 73 HB3 0.10 -0.13 0.17 -0.04 1.99 2.10 1b4mA20 GLU 73 HG2 0.30 -0.01 -0.10 -0.04 2.34 2.49 1b4mA20 GLU 73 HG3 0.18 -0.02 -0.03 -0.04 2.34 2.43 1b4mA20 HIS 74 H -0.02 0.66 0.42 -0.55 8.41 8.93 1b4mA20 HIS 74 HA -0.01 0.08 0.51 -0.75 4.63 4.45 1b4mA20 HIS 74 HB2 -0.12 0.07 0.07 -0.04 3.26 3.24 1b4mA20 HIS 74 HB3 -0.01 -0.03 0.20 -0.04 3.20 3.32 1b4mA20 HIS 74 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 1b4mA20 HIS 74 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 1b4mA20 THR 75 H -0.00 0.28 0.22 -0.55 8.28 8.22 1b4mA20 THR 75 HA -0.09 0.13 0.55 -0.75 4.39 4.23 1b4mA20 THR 75 HB 0.16 0.12 -0.01 -0.04 4.32 4.55 1b4mA20 THR 75 HG23 0.06 -0.00 -0.35 -0.04 1.22 0.89 1b4mA20 LYS 76 H -0.03 0.00 0.10 -0.55 8.42 7.94 1b4mA20 LYS 76 HA -0.03 0.19 0.45 -0.75 4.32 4.17 1b4mA20 LYS 76 HB2 -0.02 0.06 -0.13 -0.04 1.87 1.74 1b4mA20 LYS 76 HB3 -0.03 0.13 0.05 -0.04 1.79 1.90 1b4mA20 LYS 76 HG2 -0.06 -0.20 -0.02 -0.04 1.46 1.15 1b4mA20 LYS 76 HG3 -0.04 0.07 -0.06 -0.04 1.46 1.39 1b4mA20 LYS 76 HD2 -0.12 0.22 -0.39 -0.04 1.69 1.35 1b4mA20 LYS 76 HD3 -0.22 0.00 -0.26 -0.04 1.68 1.16 1b4mA20 LYS 76 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 1b4mA20 LYS 76 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 1b4mA20 GLY 77 H -0.02 0.08 0.13 -0.55 8.43 8.07 1b4mA20 GLY 77 HA2 -0.02 0.11 0.33 -0.51 4.01 3.93 1b4mA20 GLY 77 HA3 -0.02 0.03 0.29 -0.51 4.01 3.81 1b4mA20 LEU 78 H -0.07 -0.16 -0.71 -0.55 8.37 6.88 1b4mA20 LEU 78 HA -0.11 0.19 0.71 -0.75 4.35 4.39 1b4mA20 LEU 78 HB2 -0.23 -0.02 -0.13 -0.04 1.64 1.23 1b4mA20 LEU 78 HB3 -0.19 -0.03 0.08 -0.04 1.64 1.46 1b4mA20 LEU 78 HG -0.17 0.08 -0.16 -0.04 1.64 1.35 1b4mA20 LEU 78 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.66 1b4mA20 LEU 78 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.64 1b4mA20 ASP 79 H -0.07 0.28 -0.12 -0.55 8.40 7.94 1b4mA20 ASP 79 HA -0.06 0.07 0.37 -0.75 4.63 4.26 1b4mA20 ASP 79 HB2 -0.08 -0.08 -0.25 -0.04 2.71 2.26 1b4mA20 ASP 79 HB3 -0.04 -0.04 0.30 -0.04 2.70 2.87 1b4mA20 GLY 80 H -0.04 0.38 -0.40 -0.55 8.43 7.83 1b4mA20 GLY 80 HA2 -0.02 -0.10 -0.11 -0.51 4.01 3.27 1b4mA20 GLY 80 HA3 -0.02 0.10 0.54 -0.51 4.01 4.13 1b4mA20 ARG 81 H 0.03 0.16 0.08 -0.55 8.46 8.18 1b4mA20 ARG 81 HA 0.04 0.10 0.40 -0.75 4.34 4.12 1b4mA20 ARG 81 HB2 0.02 -0.09 0.14 -0.04 1.90 1.93 1b4mA20 ARG 81 HB3 0.01 0.28 0.11 -0.04 1.80 2.17 1b4mA20 ARG 81 HG2 0.01 -0.09 -0.37 -0.04 1.67 1.18 1b4mA20 ARG 81 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 1b4mA20 ARG 81 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 1b4mA20 ARG 81 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1b4mA20 ASN 82 H 0.03 0.09 0.03 -0.55 8.53 8.13 1b4mA20 ASN 82 HA 0.04 0.09 0.08 -0.75 4.76 4.21 1b4mA20 ASN 82 HB2 -0.04 -0.03 0.13 -0.04 2.88 2.89 1b4mA20 ASN 82 HB3 0.04 0.18 0.30 -0.04 2.79 3.27 1b4mA20 ASN 82 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1b4mA20 ASN 82 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1b4mA20 VAL 83 H 0.03 0.17 0.13 -0.55 8.24 8.02 1b4mA20 VAL 83 HA 0.01 0.05 0.66 -0.75 4.13 4.09 1b4mA20 VAL 83 HB 0.05 0.15 -0.02 -0.04 2.12 2.27 1b4mA20 VAL 83 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 1b4mA20 VAL 83 HG23 0.04 -0.04 0.03 -0.04 0.95 0.93 1b4mA20 LYS 84 H 0.01 0.22 0.24 -0.55 8.42 8.34 1b4mA20 LYS 84 HA -0.01 0.28 0.50 -0.75 4.32 4.34 1b4mA20 LYS 84 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 1b4mA20 LYS 84 HB3 0.01 -0.17 0.12 -0.04 1.79 1.71 1b4mA20 LYS 84 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1b4mA20 LYS 84 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1b4mA20 LYS 84 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1b4mA20 LYS 84 HD3 -0.02 0.08 -0.14 -0.04 1.68 1.55 1b4mA20 LYS 84 HE2 -0.04 -0.07 -0.71 -0.04 2.99 2.12 1b4mA20 LYS 84 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1b4mA20 THR 85 H 0.05 0.07 0.03 -0.55 8.28 7.88 1b4mA20 THR 85 HA 0.13 0.10 0.33 -0.75 4.39 4.19 1b4mA20 THR 85 HB 0.25 0.16 -0.37 -0.04 4.32 4.31 1b4mA20 THR 85 HG23 0.53 -0.02 -0.12 -0.04 1.22 1.57 1b4mA20 LEU 86 H -0.01 0.48 0.30 -0.55 8.37 8.60 1b4mA20 LEU 86 HA -0.08 -0.15 0.68 -0.75 4.35 4.05 1b4mA20 LEU 86 HB2 -0.04 0.02 0.19 -0.04 1.64 1.77 1b4mA20 LEU 86 HB3 -0.09 0.03 0.17 -0.04 1.64 1.71 1b4mA20 LEU 86 HG -0.11 -0.14 0.19 -0.04 1.64 1.54 1b4mA20 LEU 86 HD13 -0.04 0.02 0.06 -0.04 0.93 0.93 1b4mA20 LEU 86 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.57 1b4mA20 VAL 87 H -0.20 0.04 0.41 -0.55 8.24 7.94 1b4mA20 VAL 87 HA -0.39 0.28 1.07 -0.75 4.13 4.33 1b4mA20 VAL 87 HB -0.42 -0.07 0.36 -0.04 2.12 1.95 1b4mA20 VAL 87 HG13 -0.46 -0.01 -0.07 -0.04 0.97 0.39 1b4mA20 VAL 87 HG23 -1.27 0.04 -0.11 -0.04 0.95 -0.43 1b4mA20 THR 88 H -0.46 0.75 0.37 -0.55 8.28 8.39 1b4mA20 THR 88 HA -0.29 0.04 0.61 -0.75 4.39 4.00 1b4mA20 THR 88 HB -0.13 0.09 -0.06 -0.04 4.32 4.17 1b4mA20 THR 88 HG23 -0.18 0.05 -0.19 -0.04 1.22 0.86 1b4mA20 TRP 89 H -0.02 0.19 0.21 -0.55 7.97 7.81 1b4mA20 TRP 89 HA -0.07 0.27 0.94 -0.75 4.62 5.00 1b4mA20 TRP 89 HB2 -0.03 0.02 0.15 -0.04 3.23 3.33 1b4mA20 TRP 89 HB3 -0.03 -0.02 -0.03 -0.04 3.23 3.11 1b4mA20 TRP 89 HD1 -0.03 0.02 -0.00 -0.04 7.22 7.17 1b4mA20 TRP 89 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 1b4mA20 TRP 89 HE3 -0.04 -0.12 0.15 -0.04 7.59 7.54 1b4mA20 TRP 89 HZ2 -0.03 -0.03 -0.11 -0.04 7.44 7.24 1b4mA20 TRP 89 HZ3 -0.05 -0.02 -0.40 -0.04 7.13 6.62 1b4mA20 TRP 89 HH2 -0.05 0.11 -0.17 -0.04 7.19 7.04 1b4mA20 GLU 90 H 0.27 0.64 0.41 -0.55 8.60 9.38 1b4mA20 GLU 90 HA 0.07 0.20 0.70 -0.75 4.29 4.50 1b4mA20 GLU 90 HB2 0.08 -0.01 0.03 -0.04 2.09 2.15 1b4mA20 GLU 90 HB3 0.12 -0.03 -0.07 -0.04 1.99 1.97 1b4mA20 GLU 90 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1b4mA20 GLU 90 HG3 0.09 0.02 -0.06 -0.04 2.34 2.35 1b4mA20 GLY 91 H 0.27 -0.20 0.18 -0.55 8.43 8.13 1b4mA20 GLY 91 HA2 0.08 -0.00 0.30 -0.51 4.01 3.88 1b4mA20 GLY 91 HA3 0.06 0.23 0.78 -0.51 4.01 4.57 1b4mA20 ASN 92 H 0.20 -0.00 0.17 -0.55 8.53 8.35 1b4mA20 ASN 92 HA 0.08 0.06 0.31 -0.75 4.76 4.46 1b4mA20 ASN 92 HB2 0.06 0.09 0.33 -0.04 2.88 3.32 1b4mA20 ASN 92 HB3 0.10 -0.05 -0.19 -0.04 2.79 2.61 1b4mA20 ASN 92 HD21 0.09 0.12 0.04 -0.04 7.03 7.24 1b4mA20 ASN 92 HD22 0.07 -0.08 0.10 -0.04 7.74 7.79 1b4mA20 THR 93 H 0.24 -0.12 0.17 -0.55 8.28 8.02 1b4mA20 THR 93 HA 0.23 0.32 0.87 -0.75 4.39 5.06 1b4mA20 THR 93 HB 0.21 0.24 -0.06 -0.04 4.32 4.68 1b4mA20 THR 93 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.12 1b4mA20 LEU 94 H -0.21 0.23 0.03 -0.55 8.37 7.88 1b4mA20 LEU 94 HA -1.03 0.32 0.93 -0.75 4.35 3.81 1b4mA20 LEU 94 HB2 -0.75 0.01 0.03 -0.04 1.64 0.89 1b4mA20 LEU 94 HB3 -0.51 -0.04 0.19 -0.04 1.64 1.24 1b4mA20 LEU 94 HG -0.79 0.18 -0.12 -0.04 1.64 0.87 1b4mA20 LEU 94 HD13 -1.22 -0.03 -0.09 -0.04 0.93 -0.45 1b4mA20 LEU 94 HD23 -0.63 -0.03 -0.06 -0.04 0.89 0.14 1b4mA20 VAL 95 H -0.43 0.32 0.15 -0.55 8.24 7.73 1b4mA20 VAL 95 HA -0.40 0.06 0.48 -0.75 4.13 3.52 1b4mA20 VAL 95 HB -0.25 -0.05 -0.05 -0.04 2.12 1.73 1b4mA20 VAL 95 HG13 -0.17 -0.00 -0.22 -0.04 0.97 0.53 1b4mA20 VAL 95 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1b4mA20 CYS 96 H -0.65 0.18 0.27 -0.55 8.50 7.76 1b4mA20 CYS 96 HA -0.43 0.22 1.00 -0.75 4.58 4.62 1b4mA20 CYS 96 HB2 -2.24 -0.07 0.02 -0.04 2.97 0.63 1b4mA20 CYS 96 HB3 -0.42 0.12 0.03 -0.04 2.97 2.65 1b4mA20 VAL 97 H -0.26 0.68 0.21 -0.55 8.24 8.32 1b4mA20 VAL 97 HA -0.18 0.09 0.71 -0.75 4.13 4.00 1b4mA20 VAL 97 HB -0.09 -0.05 0.02 -0.04 2.12 1.95 1b4mA20 VAL 97 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.76 1b4mA20 VAL 97 HG23 -0.18 0.03 -0.38 -0.04 0.95 0.38 1b4mA20 GLN 98 H 0.01 0.17 -0.19 -0.55 8.47 7.93 1b4mA20 GLN 98 HA 0.10 0.08 0.53 -0.75 4.36 4.32 1b4mA20 GLN 98 HB2 0.24 0.05 0.18 -0.04 2.15 2.58 1b4mA20 GLN 98 HB3 0.12 -0.35 0.18 -0.04 2.02 1.93 1b4mA20 GLN 98 HG2 0.08 -0.10 -0.10 -0.04 2.40 2.24 1b4mA20 GLN 98 HG3 0.08 0.35 -0.20 -0.04 2.39 2.58 1b4mA20 GLN 98 HE21 0.08 -0.04 -0.05 -0.04 6.97 6.92 1b4mA20 GLN 98 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1b4mA20 LYS 99 H 0.03 -0.01 -0.04 -0.55 8.42 7.85 1b4mA20 LYS 99 HA 0.01 0.18 0.56 -0.75 4.32 4.31 1b4mA20 LYS 99 HB2 0.00 -0.09 0.10 -0.04 1.87 1.84 1b4mA20 LYS 99 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 1b4mA20 LYS 99 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1b4mA20 LYS 99 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.30 1b4mA20 LYS 99 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1b4mA20 LYS 99 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1b4mA20 LYS 99 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1b4mA20 LYS 99 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1b4mA20 GLY 100 H 0.01 0.08 0.12 -0.55 8.43 8.09 1b4mA20 GLY 100 HA2 0.01 -0.10 0.44 -0.51 4.01 3.85 1b4mA20 GLY 100 HA3 0.01 0.02 0.60 -0.51 4.01 4.13 1b4mA20 GLU 101 H 0.01 0.01 0.12 -0.55 8.60 8.19 1b4mA20 GLU 101 HA 0.01 -0.03 0.38 -0.75 4.29 3.89 1b4mA20 GLU 101 HB2 0.02 -0.02 -0.08 -0.04 2.09 1.97 1b4mA20 GLU 101 HB3 0.02 0.29 -0.01 -0.04 1.99 2.25 1b4mA20 GLU 101 HG2 0.02 -0.17 0.07 -0.04 2.34 2.21 1b4mA20 GLU 101 HG3 0.01 0.00 0.12 -0.04 2.34 2.43 1b4mA20 LYS 102 H 0.02 0.08 0.14 -0.55 8.42 8.10 1b4mA20 LYS 102 HA 0.02 0.03 0.35 -0.75 4.32 3.95 1b4mA20 LYS 102 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1b4mA20 LYS 102 HB3 0.02 -0.04 0.17 -0.04 1.79 1.90 1b4mA20 LYS 102 HG2 0.02 0.01 -0.28 -0.04 1.46 1.16 1b4mA20 LYS 102 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.41 1b4mA20 LYS 102 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1b4mA20 LYS 102 HD3 0.03 -0.12 -0.04 -0.04 1.68 1.50 1b4mA20 LYS 102 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 1b4mA20 LYS 102 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 1b4mA20 GLU 103 H 0.02 -0.02 -0.15 -0.55 8.60 7.91 1b4mA20 GLU 103 HA 0.04 -0.13 0.18 -0.75 4.29 3.62 1b4mA20 GLU 103 HB2 0.06 -0.05 -0.24 -0.04 2.09 1.82 1b4mA20 GLU 103 HB3 0.05 0.04 -0.16 -0.04 1.99 1.89 1b4mA20 GLU 103 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1b4mA20 GLU 103 HG3 0.03 0.05 -0.07 -0.04 2.34 2.30 1b4mA20 ASN 104 H 0.05 -0.06 -0.16 -0.55 8.53 7.82 1b4mA20 ASN 104 HA 0.03 0.35 0.73 -0.75 4.76 5.11 1b4mA20 ASN 104 HB2 0.03 -0.15 0.19 -0.04 2.88 2.90 1b4mA20 ASN 104 HB3 0.01 -0.03 0.19 -0.04 2.79 2.92 1b4mA20 ASN 104 HD21 0.01 -0.06 0.06 -0.04 7.03 7.01 1b4mA20 ASN 104 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1b4mA20 ARG 105 H 0.08 0.35 -0.17 -0.55 8.46 8.17 1b4mA20 ARG 105 HA 0.14 0.34 0.58 -0.75 4.34 4.64 1b4mA20 ARG 105 HB2 0.21 0.05 0.17 -0.04 1.90 2.30 1b4mA20 ARG 105 HB3 0.25 -0.01 0.09 -0.04 1.80 2.09 1b4mA20 ARG 105 HG2 0.10 -0.16 -0.07 -0.04 1.67 1.50 1b4mA20 ARG 105 HG3 0.12 0.07 -0.02 -0.04 1.67 1.80 1b4mA20 ARG 105 HD2 0.16 0.05 -0.01 -0.04 3.22 3.39 1b4mA20 ARG 105 HD3 0.14 -0.10 0.01 -0.04 3.22 3.23 1b4mA20 GLY 106 H 0.05 0.73 0.56 -0.55 8.43 9.22 1b4mA20 GLY 106 HA2 -0.38 0.27 0.95 -0.51 4.01 4.34 1b4mA20 GLY 106 HA3 -0.14 0.06 0.56 -0.51 4.01 3.99 1b4mA20 TRP 107 H -0.25 0.28 0.13 -0.55 7.97 7.58 1b4mA20 TRP 107 HA -0.09 0.07 0.34 -0.75 4.62 4.19 1b4mA20 TRP 107 HB2 -0.09 -0.02 0.03 -0.04 3.23 3.11 1b4mA20 TRP 107 HB3 -0.06 0.00 -0.03 -0.04 3.23 3.11 1b4mA20 TRP 107 HD1 -0.12 -0.03 -0.23 -0.04 7.22 6.80 1b4mA20 TRP 107 HE1 0.01 -0.04 -0.11 -0.04 10.20 10.02 1b4mA20 TRP 107 HE3 0.01 -0.01 -0.08 -0.04 7.59 7.46 1b4mA20 TRP 107 HZ2 0.35 -0.03 -0.08 -0.04 7.44 7.63 1b4mA20 TRP 107 HZ3 0.07 0.09 -0.02 -0.04 7.13 7.23 1b4mA20 TRP 107 HH2 0.07 0.01 -0.14 -0.04 7.19 7.08 1b4mA20 LYS 108 H -0.85 0.03 -0.19 -0.55 8.42 6.85 1b4mA20 LYS 108 HA -0.97 0.03 0.48 -0.75 4.32 3.11 1b4mA20 LYS 108 HB2 -0.96 0.17 -0.04 -0.04 1.87 1.00 1b4mA20 LYS 108 HB3 -0.55 -0.25 0.24 -0.04 1.79 1.18 1b4mA20 LYS 108 HG2 -0.31 0.09 -0.10 -0.04 1.46 1.10 1b4mA20 LYS 108 HG3 -0.43 -0.01 -0.05 -0.04 1.46 0.92 1b4mA20 LYS 108 HD2 0.23 0.02 -0.00 -0.04 1.69 1.89 1b4mA20 LYS 108 HD3 0.19 -0.04 -0.03 -0.04 1.68 1.76 1b4mA20 LYS 108 HE2 -0.28 -0.08 0.04 -0.04 2.99 2.63 1b4mA20 LYS 108 HE3 -0.16 0.07 0.09 -0.04 2.99 2.95 1b4mA20 GLN 109 H -0.69 0.41 0.27 -0.55 8.47 7.92 1b4mA20 GLN 109 HA -0.93 0.33 0.90 -0.75 4.36 3.91 1b4mA20 GLN 109 HB2 -0.39 0.02 0.16 -0.04 2.15 1.91 1b4mA20 GLN 109 HB3 -0.35 -0.07 -0.05 -0.04 2.02 1.51 1b4mA20 GLN 109 HG2 -0.38 -0.06 -0.03 -0.04 2.40 1.90 1b4mA20 GLN 109 HG3 -0.37 0.17 -0.01 -0.04 2.39 2.14 1b4mA20 GLN 109 HE21 0.23 -0.03 -0.03 -0.04 6.97 7.09 1b4mA20 GLN 109 HE22 -0.05 -0.04 -0.06 -0.04 7.69 7.50 1b4mA20 TRP 110 H -0.36 0.07 0.13 -0.55 7.97 7.26 1b4mA20 TRP 110 HA -0.05 0.15 0.80 -0.75 4.62 4.76 1b4mA20 TRP 110 HB2 -0.02 -0.19 0.01 -0.04 3.23 2.98 1b4mA20 TRP 110 HB3 -0.01 0.06 -0.13 -0.04 3.23 3.10 1b4mA20 TRP 110 HD1 0.12 -0.13 -0.03 -0.04 7.22 7.13 1b4mA20 TRP 110 HE1 0.02 -0.06 -0.17 -0.04 10.20 9.95 1b4mA20 TRP 110 HE3 -0.06 -0.06 -0.04 -0.04 7.59 7.39 1b4mA20 TRP 110 HZ2 -0.06 0.01 -0.07 -0.04 7.44 7.28 1b4mA20 TRP 110 HZ3 -0.10 -0.08 -0.12 -0.04 7.13 6.80 1b4mA20 TRP 110 HH2 -0.11 -0.02 -0.09 -0.04 7.19 6.93 1b4mA20 VAL 111 H 0.10 -0.06 0.15 -0.55 8.24 7.87 1b4mA20 VAL 111 HA -0.05 0.06 0.42 -0.75 4.13 3.81 1b4mA20 VAL 111 HB 0.08 0.15 0.55 -0.04 2.12 2.86 1b4mA20 VAL 111 HG13 0.07 -0.02 0.08 -0.04 0.97 1.05 1b4mA20 VAL 111 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.70 1b4mA20 GLU 112 H 0.01 -0.03 0.10 -0.55 8.60 8.14 1b4mA20 GLU 112 HA 0.03 0.14 0.69 -0.75 4.29 4.40 1b4mA20 GLU 112 HB2 0.09 -0.17 0.08 -0.04 2.09 2.05 1b4mA20 GLU 112 HB3 -0.02 0.11 -0.10 -0.04 1.99 1.94 1b4mA20 GLU 112 HG2 0.11 0.05 -0.33 -0.04 2.34 2.13 1b4mA20 GLU 112 HG3 0.16 0.01 -0.09 -0.04 2.34 2.38 1b4mA20 GLY 113 H 0.00 0.19 0.12 -0.55 8.43 8.19 1b4mA20 GLY 113 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 1b4mA20 GLY 113 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1b4mA20 ASP 114 H 0.03 0.04 -0.06 -0.55 8.40 7.86 1b4mA20 ASP 114 HA 0.09 -0.04 0.37 -0.75 4.63 4.30 1b4mA20 ASP 114 HB2 0.03 0.15 0.05 -0.04 2.71 2.90 1b4mA20 ASP 114 HB3 0.05 0.01 0.13 -0.04 2.70 2.84 1b4mA20 LYS 115 H 0.19 0.20 0.09 -0.55 8.42 8.34 1b4mA20 LYS 115 HA 0.58 -0.07 0.26 -0.75 4.32 4.35 1b4mA20 LYS 115 HB2 0.28 -0.28 -0.14 -0.04 1.87 1.69 1b4mA20 LYS 115 HB3 0.16 0.26 0.43 -0.04 1.79 2.60 1b4mA20 LYS 115 HG2 -0.15 0.28 -0.69 -0.04 1.46 0.87 1b4mA20 LYS 115 HG3 -0.36 -0.28 -0.25 -0.04 1.46 0.53 1b4mA20 LYS 115 HD2 -0.13 -0.20 -0.07 -0.04 1.69 1.25 1b4mA20 LYS 115 HD3 0.07 0.21 -0.05 -0.04 1.68 1.88 1b4mA20 LYS 115 HE2 -0.35 0.11 -0.11 -0.04 2.99 2.60 1b4mA20 LYS 115 HE3 -0.21 -0.11 -0.03 -0.04 2.99 2.60 1b4mA20 LEU 116 H -0.08 0.11 -0.07 -0.55 8.37 7.77 1b4mA20 LEU 116 HA -0.40 0.05 0.83 -0.75 4.35 4.08 1b4mA20 LEU 116 HB2 -2.23 0.02 -0.37 -0.04 1.64 -0.99 1b4mA20 LEU 116 HB3 -1.88 0.00 0.08 -0.04 1.64 -0.19 1b4mA20 LEU 116 HG -0.61 0.09 0.04 -0.04 1.64 1.13 1b4mA20 LEU 116 HD13 -0.89 0.01 -0.09 -0.04 0.93 -0.08 1b4mA20 LEU 116 HD23 -0.46 -0.02 -0.07 -0.04 0.89 0.29 1b4mA20 TYR 117 H -0.08 0.17 -0.02 -0.55 8.29 7.82 1b4mA20 TYR 117 HA 0.37 -0.06 0.35 -0.75 4.56 4.47 1b4mA20 TYR 117 HB2 0.36 -0.12 0.11 -0.04 3.06 3.37 1b4mA20 TYR 117 HB3 0.36 0.10 -0.12 -0.04 2.98 3.28 1b4mA20 TYR 117 HD2 0.22 -0.18 -0.04 -0.04 7.15 7.12 1b4mA20 TYR 117 HE2 0.11 0.00 0.01 -0.04 6.85 6.93 1b4mA20 LEU 118 H 0.48 0.05 0.19 -0.55 8.37 8.55 1b4mA20 LEU 118 HA -0.13 0.37 1.05 -0.75 4.35 4.89 1b4mA20 LEU 118 HB2 0.36 -0.15 0.22 -0.04 1.64 2.03 1b4mA20 LEU 118 HB3 0.14 0.08 0.04 -0.04 1.64 1.86 1b4mA20 LEU 118 HG -0.14 0.10 -0.06 -0.04 1.64 1.50 1b4mA20 LEU 118 HD13 0.25 -0.03 -0.01 -0.04 0.93 1.10 1b4mA20 LEU 118 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 1b4mA20 GLU 119 H -0.09 0.60 0.10 -0.55 8.60 8.66 1b4mA20 GLU 119 HA 0.09 0.18 1.04 -0.75 4.29 4.85 1b4mA20 GLU 119 HB2 0.66 0.03 0.05 -0.04 2.09 2.79 1b4mA20 GLU 119 HB3 0.26 0.02 0.05 -0.04 1.99 2.28 1b4mA20 GLU 119 HG2 0.10 0.02 0.05 -0.04 2.34 2.46 1b4mA20 GLU 119 HG3 0.25 -0.03 -0.08 -0.04 2.34 2.45 1b4mA20 LEU 120 H 0.03 0.64 0.31 -0.55 8.37 8.80 1b4mA20 LEU 120 HA 0.06 0.36 1.05 -0.75 4.35 5.06 1b4mA20 LEU 120 HB2 0.16 -0.02 -0.09 -0.04 1.64 1.65 1b4mA20 LEU 120 HB3 0.06 -0.00 -0.04 -0.04 1.64 1.61 1b4mA20 LEU 120 HG -0.08 -0.09 0.11 -0.04 1.64 1.54 1b4mA20 LEU 120 HD13 -0.05 0.01 -0.50 -0.04 0.93 0.35 1b4mA20 LEU 120 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.43 1b4mA20 THR 121 H 0.04 0.50 0.21 -0.55 8.28 8.48 1b4mA20 THR 121 HA 0.04 0.16 1.05 -0.75 4.39 4.89 1b4mA20 THR 121 HB 0.03 0.10 0.28 -0.04 4.32 4.69 1b4mA20 THR 121 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1b4mA20 CYS 122 H 0.06 0.66 0.09 -0.55 8.50 8.77 1b4mA20 CYS 122 HA 0.09 0.16 0.62 -0.75 4.58 4.70 1b4mA20 CYS 122 HB2 0.11 -0.05 0.15 -0.04 2.97 3.14 1b4mA20 CYS 122 HB3 0.20 0.07 -0.01 -0.04 2.97 3.19 1b4mA20 GLY 123 H 0.05 0.33 -0.20 -0.55 8.43 8.05 1b4mA20 GLY 123 HA2 0.03 0.15 0.30 -0.51 4.01 3.98 1b4mA20 GLY 123 HA3 0.03 0.22 0.89 -0.51 4.01 4.65 1b4mA20 ASP 124 H 0.03 0.18 -0.04 -0.55 8.40 8.02 1b4mA20 ASP 124 HA 0.02 0.20 0.73 -0.75 4.63 4.82 1b4mA20 ASP 124 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1b4mA20 ASP 124 HB3 0.03 -0.01 -0.07 -0.04 2.70 2.60 1b4mA20 GLN 125 H 0.04 -0.04 -0.09 -0.55 8.47 7.83 1b4mA20 GLN 125 HA 0.03 0.23 0.77 -0.75 4.36 4.64 1b4mA20 GLN 125 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.09 1b4mA20 GLN 125 HB3 0.05 0.01 -0.13 -0.04 2.02 1.91 1b4mA20 GLN 125 HG2 0.04 0.04 -0.18 -0.04 2.40 2.26 1b4mA20 GLN 125 HG3 0.04 0.15 -0.06 -0.04 2.39 2.48 1b4mA20 GLN 125 HE21 0.04 0.08 -0.04 -0.04 6.97 7.00 1b4mA20 GLN 125 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 1b4mA20 VAL 126 H 0.03 0.19 0.14 -0.55 8.24 8.04 1b4mA20 VAL 126 HA 0.03 0.20 0.86 -0.75 4.13 4.46 1b4mA20 VAL 126 HB 0.02 0.04 -0.12 -0.04 2.12 2.02 1b4mA20 VAL 126 HG13 0.02 0.06 -0.26 -0.04 0.97 0.75 1b4mA20 VAL 126 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1b4mA20 CYS 127 H 0.01 0.74 0.18 -0.55 8.50 8.88 1b4mA20 CYS 127 HA -0.02 0.02 1.04 -0.75 4.58 4.86 1b4mA20 CYS 127 HB2 -0.09 -0.05 0.16 -0.04 2.97 2.95 1b4mA20 CYS 127 HB3 -0.10 0.01 0.08 -0.04 2.97 2.92 1b4mA20 ARG 128 H -0.03 0.11 0.16 -0.55 8.46 8.14 1b4mA20 ARG 128 HA -0.01 0.19 1.03 -0.75 4.34 4.79 1b4mA20 ARG 128 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.82 1b4mA20 ARG 128 HB3 -0.08 0.03 0.17 -0.04 1.80 1.88 1b4mA20 ARG 128 HG2 -0.11 0.08 0.00 -0.04 1.67 1.60 1b4mA20 ARG 128 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.54 1b4mA20 ARG 128 HD2 -0.09 -0.04 0.00 -0.04 3.22 3.05 1b4mA20 ARG 128 HD3 -0.25 0.05 -0.03 -0.04 3.22 2.96 1b4mA20 GLN 129 H 0.01 0.78 0.38 -0.55 8.47 9.10 1b4mA20 GLN 129 HA -0.08 0.03 0.62 -0.75 4.36 4.17 1b4mA20 GLN 129 HB2 0.19 -0.12 0.32 -0.04 2.15 2.50 1b4mA20 GLN 129 HB3 -0.20 -0.03 0.20 -0.04 2.02 1.94 1b4mA20 GLN 129 HG2 -0.14 -0.05 0.07 -0.04 2.40 2.23 1b4mA20 GLN 129 HG3 -0.04 0.07 0.06 -0.04 2.39 2.44 1b4mA20 GLN 129 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.85 1b4mA20 GLN 129 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1b4mA20 VAL 130 H -0.10 0.38 0.16 -0.55 8.24 8.13 1b4mA20 VAL 130 HA 0.31 0.06 0.83 -0.75 4.13 4.58 1b4mA20 VAL 130 HB 0.03 0.02 0.22 -0.04 2.12 2.35 1b4mA20 VAL 130 HG13 0.17 0.01 0.03 -0.04 0.97 1.15 1b4mA20 VAL 130 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.73 1b4mA20 PHE 131 H 0.65 -0.02 -0.04 -0.55 8.34 8.38 1b4mA20 PHE 131 HA 0.16 0.23 0.48 -0.75 4.62 4.74 1b4mA20 PHE 131 HB2 0.16 -0.05 -0.09 -0.04 3.15 3.13 1b4mA20 PHE 131 HB3 0.20 -0.14 -0.05 -0.04 3.06 3.03 1b4mA20 PHE 131 HD2 0.25 -0.11 -0.16 -0.04 7.28 7.21 1b4mA20 PHE 131 HE2 0.03 -0.01 0.08 -0.04 7.38 7.44 1b4mA20 PHE 131 HZ -0.05 -0.02 0.01 -0.04 7.32 7.21 1b4mA20 LYS 132 H 0.57 0.06 -0.13 -0.55 8.42 8.36 1b4mA20 LYS 132 HA 0.21 0.16 0.57 -0.75 4.32 4.50 1b4mA20 LYS 132 HB2 0.13 0.14 -0.07 -0.04 1.87 2.04 1b4mA20 LYS 132 HB3 0.16 0.20 0.00 -0.04 1.79 2.12 1b4mA20 LYS 132 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.43 1b4mA20 LYS 132 HG3 0.09 -0.11 -0.23 -0.04 1.46 1.17 1b4mA20 LYS 132 HD2 0.09 0.02 -0.21 -0.04 1.69 1.55 1b4mA20 LYS 132 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 1b4mA20 LYS 132 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.84 1b4mA20 LYS 132 HE3 0.02 0.16 -0.11 -0.04 2.99 3.02 1b4mA20 LYS 133 H 0.30 0.19 0.04 -0.55 8.42 8.40 1b4mA20 LYS 133 HA -0.18 0.01 0.51 -0.75 4.32 3.91 1b4mA20 LYS 133 HB2 0.30 -0.10 0.06 -0.04 1.87 2.09 1b4mA20 LYS 133 HB3 -0.05 0.07 0.14 -0.04 1.79 1.91 1b4mA20 LYS 133 HG2 -0.58 0.01 -0.22 -0.04 1.46 0.63 1b4mA20 LYS 133 HG3 -2.31 -0.01 0.03 -0.04 1.46 -0.87 1b4mA20 LYS 133 HD2 -0.36 0.07 -0.02 -0.04 1.69 1.34 1b4mA20 LYS 133 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 1b4mA20 LYS 133 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1b4mA20 LYS 133 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.81 1b4mA20 LYS 134 H -0.20 0.17 0.41 -0.55 8.42 8.24 1b4mA20 LYS 134 HA -0.04 0.02 0.16 -0.75 4.32 3.71 1b4mA20 LYS 134 HB2 -0.10 0.03 0.05 -0.04 1.87 1.81 1b4mA20 LYS 134 HB3 -0.10 -0.15 -0.03 -0.04 1.79 1.47 1b4mA20 LYS 134 HG2 -0.31 -0.09 0.06 -0.04 1.46 1.09 1b4mA20 LYS 134 HG3 -0.41 -0.04 -0.05 -0.04 1.46 0.91 1b4mA20 LYS 134 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.51 1b4mA20 LYS 134 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 1b4mA20 LYS 134 HE2 -0.17 -0.03 -0.11 -0.04 2.99 2.64 1b4mA20 LYS 134 HE3 -0.27 0.01 0.01 -0.04 2.99 2.70