============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 2 1.040 -22.661 33.988 -16.080 -99.200 -91.000 TRP6 2 1.020 -22.002 33.533 -13.856 -99.200 -91.000 PHE 13 1.000 -23.002 31.993 -8.040 -99.200 -91.000 TYR 40 0.840 -10.776 36.789 -22.846 -99.200 -91.000 PHE 50 1.000 -9.072 39.830 0.328 -99.200 -91.000 PHE 51 1.000 -13.177 45.951 4.731 -99.200 -91.000 PHE 61 1.000 -11.404 36.597 -6.501 -99.200 -91.000 HIS 66 0.900 -1.799 42.126 -11.478 -99.200 -91.000 PHE 75 1.000 -9.135 48.409 2.434 -99.200 -91.000 TYR 99 0.840 -11.911 55.899 -5.749 -99.200 -91.000 HIS 107 0.900 -16.333 43.730 7.394 -99.200 -91.000 HIS 134 0.900 -13.747 31.501 0.766 -99.200 -91.000 TYR 143 0.840 -11.066 23.908 -12.674 -99.200 -91.000 PHE 149 1.000 -12.152 12.011 -6.506 -99.200 -91.000 TYR 165 0.840 -17.292 29.236 15.515 -99.200 -91.000 HIS 170 0.900 -20.585 27.498 7.818 -99.200 -91.000 PHE 178 1.000 -27.411 23.660 -7.168 -99.200 -91.000 TYR 179 0.840 -22.721 19.068 -8.900 -99.200 -91.000 TYR 184 0.840 -20.702 9.231 4.578 -99.200 -91.000 HIS 196 0.900 -28.669 27.101 7.742 -99.200 -91.000 TYR 225 0.840 -13.051 21.413 1.683 -99.200 -91.000 PHE 234 1.000 -13.575 28.163 18.236 -99.200 -91.000 TYR 240 0.840 -7.970 27.368 19.618 -99.200 -91.000 TYR 247 0.840 -10.255 18.972 13.000 -99.200 -91.000 HIS 265 0.900 -6.823 22.659 5.351 -99.200 -91.000 HIS 274 0.900 2.968 14.365 10.485 -99.200 -91.000 HIS 282 0.900 -4.693 8.369 -0.078 -99.200 -91.000 TYR 285 0.840 -2.744 18.732 1.365 -99.200 -91.000 PHE 286 1.000 0.644 22.718 -0.484 -99.200 -91.000 PHE 290 1.000 -2.294 25.140 -11.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ml4A1 ASP 2 HA -0.03 0.02 0.20 -0.75 4.63 4.06 1ml4A1 ASP 2 HB2 -0.02 -0.00 0.05 -0.04 2.71 2.69 1ml4A1 ASP 2 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 1ml4A1 TRP 3 H 0.26 0.16 0.11 -0.55 7.97 7.95 1ml4A1 TRP 3 HA -0.02 0.02 0.49 -0.75 4.62 4.36 1ml4A1 TRP 3 HB2 0.00 0.03 0.12 -0.04 3.23 3.34 1ml4A1 TRP 3 HB3 0.01 0.05 -0.20 -0.04 3.23 3.06 1ml4A1 TRP 3 HD1 -0.00 0.03 -0.01 -0.04 7.22 7.20 1ml4A1 TRP 3 HE1 0.01 -0.05 -0.03 -0.04 10.20 10.09 1ml4A1 TRP 3 HE3 0.04 0.06 -0.08 -0.04 7.59 7.58 1ml4A1 TRP 3 HZ2 0.09 -0.07 0.05 -0.04 7.44 7.46 1ml4A1 TRP 3 HZ3 0.22 -0.00 -0.08 -0.04 7.13 7.23 1ml4A1 TRP 3 HH2 0.42 -0.07 -0.08 -0.04 7.19 7.42 1ml4A1 LYS 4 H 0.15 0.07 -0.15 -0.55 8.42 7.95 1ml4A1 LYS 4 HA 0.12 0.14 0.38 -0.75 4.32 4.21 1ml4A1 LYS 4 HB2 0.09 -0.03 0.10 -0.04 1.87 1.99 1ml4A1 LYS 4 HB3 0.06 -0.03 0.09 -0.04 1.79 1.86 1ml4A1 LYS 4 HG2 0.04 -0.03 -0.26 -0.04 1.46 1.17 1ml4A1 LYS 4 HG3 0.06 0.11 -0.22 -0.04 1.46 1.37 1ml4A1 LYS 4 HD2 0.05 0.08 0.06 -0.04 1.69 1.84 1ml4A1 LYS 4 HD3 0.04 -0.09 0.00 -0.04 1.68 1.59 1ml4A1 LYS 4 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1ml4A1 LYS 4 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.89 1ml4A1 GLY 5 H 0.08 0.65 0.35 -0.55 8.43 8.97 1ml4A1 GLY 5 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1ml4A1 GLY 5 HA3 0.02 0.09 0.63 -0.51 4.01 4.23 1ml4A1 ARG 6 H 0.06 0.44 -0.29 -0.55 8.46 8.11 1ml4A1 ARG 6 HA -0.06 -0.01 0.46 -0.75 4.34 3.97 1ml4A1 ARG 6 HB2 0.03 0.16 0.14 -0.04 1.90 2.19 1ml4A1 ARG 6 HB3 -0.17 -0.02 0.03 -0.04 1.80 1.59 1ml4A1 ARG 6 HG2 -0.19 -0.02 -0.01 -0.04 1.67 1.41 1ml4A1 ARG 6 HG3 -0.28 0.22 0.09 -0.04 1.67 1.66 1ml4A1 ARG 6 HD2 -0.54 -0.03 0.04 -0.04 3.22 2.66 1ml4A1 ARG 6 HD3 -0.41 -0.05 0.03 -0.04 3.22 2.75 1ml4A1 ASP 7 H -0.04 0.06 0.22 -0.55 8.40 8.09 1ml4A1 ASP 7 HA 0.07 0.15 0.73 -0.75 4.63 4.82 1ml4A1 ASP 7 HB2 0.00 -0.09 0.11 -0.04 2.71 2.69 1ml4A1 ASP 7 HB3 0.04 -0.02 0.17 -0.04 2.70 2.84 1ml4A1 VAL 8 H 0.12 0.62 0.19 -0.55 8.24 8.62 1ml4A1 VAL 8 HA 0.48 0.18 0.74 -0.75 4.13 4.78 1ml4A1 VAL 8 HB 0.21 -0.10 0.19 -0.04 2.12 2.38 1ml4A1 VAL 8 HG13 0.20 -0.02 -0.12 -0.04 0.97 0.98 1ml4A1 VAL 8 HG23 0.44 0.06 -0.28 -0.04 0.95 1.12 1ml4A1 ILE 9 H 0.19 0.21 -0.05 -0.55 8.25 8.05 1ml4A1 ILE 9 HA 0.08 0.08 0.84 -0.75 4.18 4.42 1ml4A1 ILE 9 HB 0.07 0.02 0.08 -0.04 1.89 2.03 1ml4A1 ILE 9 HG12 0.06 0.02 -0.09 -0.04 1.49 1.43 1ml4A1 ILE 9 HG13 0.02 0.09 -0.06 -0.04 1.21 1.21 1ml4A1 ILE 9 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.73 1ml4A1 ILE 9 HD13 0.02 -0.02 -0.29 -0.04 0.88 0.55 1ml4A1 SER 10 H 0.18 0.25 0.14 -0.55 8.46 8.49 1ml4A1 SER 10 HA 0.12 0.15 0.91 -0.75 4.49 4.91 1ml4A1 SER 10 HB2 0.11 0.08 0.05 -0.04 3.95 4.15 1ml4A1 SER 10 HB3 0.11 -0.08 0.03 -0.04 3.93 3.95 1ml4A1 ILE 11 H 0.11 0.17 0.12 -0.55 8.25 8.10 1ml4A1 ILE 11 HA 0.01 0.13 0.35 -0.75 4.18 3.91 1ml4A1 ILE 11 HB 0.05 -0.13 0.10 -0.04 1.89 1.88 1ml4A1 ILE 11 HG12 0.05 0.04 -0.04 -0.04 1.49 1.50 1ml4A1 ILE 11 HG13 0.08 0.08 0.06 -0.04 1.21 1.40 1ml4A1 ILE 11 HG23 0.12 0.10 -0.14 -0.04 0.93 0.96 1ml4A1 ILE 11 HD13 -0.19 -0.00 -0.01 -0.04 0.88 0.64 1ml4A1 ARG 12 H 0.16 -0.08 -0.51 -0.55 8.46 7.48 1ml4A1 ARG 12 HA 0.20 0.23 0.42 -0.75 4.34 4.45 1ml4A1 ARG 12 HB2 0.09 0.10 0.07 -0.04 1.90 2.13 1ml4A1 ARG 12 HB3 0.10 -0.06 0.02 -0.04 1.80 1.83 1ml4A1 ARG 12 HG2 0.10 -0.18 -0.09 -0.04 1.67 1.46 1ml4A1 ARG 12 HG3 0.09 0.11 -0.41 -0.04 1.67 1.41 1ml4A1 ARG 12 HD2 0.05 0.07 -0.05 -0.04 3.22 3.26 1ml4A1 ARG 12 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.17 1ml4A1 ASP 13 H 0.31 0.40 -0.44 -0.55 8.40 8.12 1ml4A1 ASP 13 HA 0.03 0.16 0.61 -0.75 4.63 4.68 1ml4A1 ASP 13 HB2 0.09 0.05 0.06 -0.04 2.71 2.87 1ml4A1 ASP 13 HB3 -0.13 0.05 0.15 -0.04 2.70 2.74 1ml4A1 PHE 14 H 0.43 0.33 -0.43 -0.55 8.34 8.12 1ml4A1 PHE 14 HA -0.03 0.15 0.95 -0.75 4.62 4.94 1ml4A1 PHE 14 HB2 0.06 0.11 0.06 -0.04 3.15 3.34 1ml4A1 PHE 14 HB3 0.02 -0.05 0.00 -0.04 3.06 2.99 1ml4A1 PHE 14 HD2 0.16 -0.08 -0.14 -0.04 7.28 7.18 1ml4A1 PHE 14 HE2 0.30 -0.06 -0.10 -0.04 7.38 7.48 1ml4A1 PHE 14 HZ 0.17 0.03 -0.01 -0.04 7.32 7.46 1ml4A1 SER 15 H -0.02 0.04 0.15 -0.55 8.46 8.08 1ml4A1 SER 15 HA -0.12 0.29 0.68 -0.75 4.49 4.59 1ml4A1 SER 15 HB2 -0.04 -0.01 0.20 -0.04 3.95 4.07 1ml4A1 SER 15 HB3 -0.02 0.16 0.07 -0.04 3.93 4.10 1ml4A1 LYS 16 H -0.38 0.24 0.18 -0.55 8.42 7.90 1ml4A1 LYS 16 HA -0.59 0.14 0.46 -0.75 4.32 3.58 1ml4A1 LYS 16 HB2 -0.22 0.09 0.16 -0.04 1.87 1.86 1ml4A1 LYS 16 HB3 -0.13 -0.01 0.11 -0.04 1.79 1.72 1ml4A1 LYS 16 HG2 -0.11 -0.06 -0.07 -0.04 1.46 1.18 1ml4A1 LYS 16 HG3 -0.36 0.00 0.05 -0.04 1.46 1.10 1ml4A1 LYS 16 HD2 -0.27 0.24 0.09 -0.04 1.69 1.70 1ml4A1 LYS 16 HD3 -0.11 -0.03 0.02 -0.04 1.68 1.53 1ml4A1 LYS 16 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1ml4A1 LYS 16 HE3 -0.50 -0.03 -0.02 -0.04 2.99 2.40 1ml4A1 GLU 17 H -0.09 0.07 -0.11 -0.55 8.60 7.93 1ml4A1 GLU 17 HA 0.02 0.14 0.41 -0.75 4.29 4.10 1ml4A1 GLU 17 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1ml4A1 GLU 17 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1ml4A1 GLU 17 HG2 0.09 0.00 -0.14 -0.04 2.34 2.24 1ml4A1 GLU 17 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 1ml4A1 ASP 18 H 0.03 0.01 -0.24 -0.55 8.40 7.65 1ml4A1 ASP 18 HA 0.44 0.11 0.39 -0.75 4.63 4.81 1ml4A1 ASP 18 HB2 0.22 0.03 0.14 -0.04 2.71 3.05 1ml4A1 ASP 18 HB3 0.54 0.08 -0.01 -0.04 2.70 3.28 1ml4A1 ILE 19 H 0.08 0.43 -0.22 -0.55 8.25 8.00 1ml4A1 ILE 19 HA 0.13 0.02 0.37 -0.75 4.18 3.94 1ml4A1 ILE 19 HB 0.04 0.10 0.08 -0.04 1.89 2.07 1ml4A1 ILE 19 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 1ml4A1 ILE 19 HG13 0.03 0.10 -0.02 -0.04 1.21 1.29 1ml4A1 ILE 19 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.80 1ml4A1 ILE 19 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1ml4A1 GLU 20 H 0.07 0.52 -0.20 -0.55 8.60 8.44 1ml4A1 GLU 20 HA 0.08 0.01 0.35 -0.75 4.29 3.98 1ml4A1 GLU 20 HB2 0.06 0.28 0.20 -0.04 2.09 2.59 1ml4A1 GLU 20 HB3 0.06 0.03 0.02 -0.04 1.99 2.06 1ml4A1 GLU 20 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.34 1ml4A1 GLU 20 HG3 0.06 -0.03 0.02 -0.04 2.34 2.36 1ml4A1 THR 21 H 0.11 0.57 -0.22 -0.55 8.28 8.19 1ml4A1 THR 21 HA 0.03 0.00 0.41 -0.75 4.39 4.08 1ml4A1 THR 21 HB 0.18 0.11 0.15 -0.04 4.32 4.73 1ml4A1 THR 21 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.06 1ml4A1 VAL 22 H 0.05 0.56 -0.09 -0.55 8.24 8.22 1ml4A1 VAL 22 HA -0.22 0.01 0.35 -0.75 4.13 3.52 1ml4A1 VAL 22 HB 0.03 0.11 0.14 -0.04 2.12 2.35 1ml4A1 VAL 22 HG13 -0.07 -0.03 -0.14 -0.04 0.97 0.69 1ml4A1 VAL 22 HG23 -0.05 0.05 0.00 -0.04 0.95 0.92 1ml4A1 LEU 23 H 0.05 0.58 -0.18 -0.55 8.37 8.28 1ml4A1 LEU 23 HA 0.23 0.01 0.43 -0.75 4.35 4.26 1ml4A1 LEU 23 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 1ml4A1 LEU 23 HB3 0.05 0.00 -0.08 -0.04 1.64 1.58 1ml4A1 LEU 23 HG 0.31 -0.06 0.01 -0.04 1.64 1.87 1ml4A1 LEU 23 HD13 0.09 0.06 -0.03 -0.04 0.93 1.01 1ml4A1 LEU 23 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.55 1ml4A1 ALA 24 H 0.03 0.56 -0.11 -0.55 8.40 8.34 1ml4A1 ALA 24 HA 0.03 0.05 0.52 -0.75 4.34 4.18 1ml4A1 ALA 24 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1ml4A1 THR 25 H -0.04 0.77 -0.00 -0.55 8.28 8.46 1ml4A1 THR 25 HA -0.06 -0.01 0.43 -0.75 4.39 4.00 1ml4A1 THR 25 HB -0.16 0.10 0.14 -0.04 4.32 4.36 1ml4A1 THR 25 HG23 -0.19 -0.02 -0.02 -0.04 1.22 0.95 1ml4A1 ALA 26 H -0.00 0.56 -0.27 -0.55 8.40 8.14 1ml4A1 ALA 26 HA -0.10 0.09 0.37 -0.75 4.34 3.96 1ml4A1 ALA 26 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 1ml4A1 GLU 27 H 0.15 0.43 -0.31 -0.55 8.60 8.33 1ml4A1 GLU 27 HA 0.19 0.00 0.43 -0.75 4.29 4.16 1ml4A1 GLU 27 HB2 0.11 0.11 0.16 -0.04 2.09 2.43 1ml4A1 GLU 27 HB3 0.05 0.09 0.11 -0.04 1.99 2.21 1ml4A1 GLU 27 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 1ml4A1 GLU 27 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 1ml4A1 ARG 28 H 0.02 0.43 -0.22 -0.55 8.46 8.13 1ml4A1 ARG 28 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1ml4A1 ARG 28 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1ml4A1 ARG 28 HB3 -0.04 0.21 0.27 -0.04 1.80 2.19 1ml4A1 ARG 28 HG2 -0.01 -0.02 -0.30 -0.04 1.67 1.30 1ml4A1 ARG 28 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 1ml4A1 ARG 28 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 1ml4A1 ARG 28 HD3 -0.09 0.01 0.03 -0.04 3.22 3.12 1ml4A1 LEU 29 H -0.04 0.60 -0.01 -0.55 8.37 8.37 1ml4A1 LEU 29 HA 0.00 -0.01 0.35 -0.75 4.35 3.93 1ml4A1 LEU 29 HB2 -0.07 0.13 0.09 -0.04 1.64 1.74 1ml4A1 LEU 29 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1ml4A1 LEU 29 HG -0.13 -0.01 -0.14 -0.04 1.64 1.31 1ml4A1 LEU 29 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.65 1ml4A1 LEU 29 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 1ml4A1 GLU 30 H 0.00 0.44 -0.43 -0.55 8.60 8.07 1ml4A1 GLU 30 HA -0.01 -0.02 0.39 -0.75 4.29 3.89 1ml4A1 GLU 30 HB2 0.03 0.12 0.16 -0.04 2.09 2.37 1ml4A1 GLU 30 HB3 0.08 0.15 0.20 -0.04 1.99 2.38 1ml4A1 GLU 30 HG2 0.11 -0.03 -0.10 -0.04 2.34 2.28 1ml4A1 GLU 30 HG3 0.08 -0.05 0.02 -0.04 2.34 2.35 1ml4A1 ARG 31 H 0.04 0.62 0.00 -0.55 8.46 8.57 1ml4A1 ARG 31 HA 0.05 0.01 0.46 -0.75 4.34 4.10 1ml4A1 ARG 31 HB2 0.04 -0.02 0.12 -0.04 1.90 1.99 1ml4A1 ARG 31 HB3 0.03 0.15 0.20 -0.04 1.80 2.13 1ml4A1 ARG 31 HG2 0.03 -0.01 -0.37 -0.04 1.67 1.28 1ml4A1 ARG 31 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 1ml4A1 ARG 31 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 1ml4A1 ARG 31 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1ml4A1 GLU 32 H 0.03 0.66 -0.08 -0.55 8.60 8.67 1ml4A1 GLU 32 HA 0.04 -0.02 0.37 -0.75 4.29 3.93 1ml4A1 GLU 32 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 1ml4A1 GLU 32 HB3 0.09 -0.02 -0.07 -0.04 1.99 1.94 1ml4A1 GLU 32 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1ml4A1 GLU 32 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1ml4A1 LEU 33 H 0.03 0.68 -0.25 -0.55 8.37 8.28 1ml4A1 LEU 33 HA 0.03 -0.07 0.35 -0.75 4.35 3.91 1ml4A1 LEU 33 HB2 0.01 0.25 0.20 -0.04 1.64 2.05 1ml4A1 LEU 33 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1ml4A1 LEU 33 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 1ml4A1 LEU 33 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1ml4A1 LEU 33 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1ml4A1 LYS 34 H 0.03 0.40 -0.10 -0.55 8.42 8.19 1ml4A1 LYS 34 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 1ml4A1 LYS 34 HB2 0.03 0.22 0.18 -0.04 1.87 2.26 1ml4A1 LYS 34 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1ml4A1 LYS 34 HG2 0.06 0.11 0.13 -0.04 1.46 1.72 1ml4A1 LYS 34 HG3 0.06 -0.05 0.05 -0.04 1.46 1.47 1ml4A1 LYS 34 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 1ml4A1 LYS 34 HD3 0.04 -0.02 0.03 -0.04 1.68 1.70 1ml4A1 LYS 34 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 1ml4A1 LYS 34 HE3 0.04 0.04 0.04 -0.04 2.99 3.08 1ml4A1 GLU 35 H 0.03 0.34 -0.37 -0.55 8.60 8.04 1ml4A1 GLU 35 HA 0.02 0.02 0.50 -0.75 4.29 4.08 1ml4A1 GLU 35 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 1ml4A1 GLU 35 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 1ml4A1 GLU 35 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 1ml4A1 GLU 35 HG3 0.02 -0.06 -0.00 -0.04 2.34 2.26 1ml4A1 LYS 36 H 0.02 0.51 0.14 -0.55 8.42 8.54 1ml4A1 LYS 36 HA 0.00 0.08 0.61 -0.75 4.32 4.26 1ml4A1 LYS 36 HB2 0.01 -0.05 -0.00 -0.04 1.87 1.78 1ml4A1 LYS 36 HB3 -0.01 0.08 0.09 -0.04 1.79 1.92 1ml4A1 LYS 36 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1ml4A1 LYS 36 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1ml4A1 LYS 36 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1ml4A1 LYS 36 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1ml4A1 LYS 36 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1ml4A1 LYS 36 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 1ml4A1 GLY 37 H 0.01 0.88 0.03 -0.55 8.43 8.81 1ml4A1 GLY 37 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 1ml4A1 GLY 37 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1ml4A1 GLN 38 H 0.01 0.02 -0.67 -0.55 8.47 7.28 1ml4A1 GLN 38 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1ml4A1 GLN 38 HB2 0.00 0.18 0.04 -0.04 2.15 2.33 1ml4A1 GLN 38 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.90 1ml4A1 GLN 38 HG2 -0.00 -0.09 -0.02 -0.04 2.40 2.24 1ml4A1 GLN 38 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.12 1ml4A1 GLN 38 HE21 0.04 0.12 0.05 -0.04 6.97 7.14 1ml4A1 GLN 38 HE22 0.01 0.26 -0.07 -0.04 7.69 7.85 1ml4A1 LEU 39 H 0.03 0.48 0.19 -0.55 8.37 8.52 1ml4A1 LEU 39 HA -0.05 0.14 0.84 -0.75 4.35 4.52 1ml4A1 LEU 39 HB2 0.12 0.12 0.13 -0.04 1.64 1.96 1ml4A1 LEU 39 HB3 0.08 -0.15 0.14 -0.04 1.64 1.67 1ml4A1 LEU 39 HG 0.05 0.02 -0.05 -0.04 1.64 1.62 1ml4A1 LEU 39 HD13 0.17 -0.00 -0.07 -0.04 0.93 0.99 1ml4A1 LEU 39 HD23 0.04 0.03 -0.30 -0.04 0.89 0.63 1ml4A1 GLU 40 H -0.27 0.04 0.15 -0.55 8.60 7.97 1ml4A1 GLU 40 HA -0.03 0.34 0.91 -0.75 4.29 4.76 1ml4A1 GLU 40 HB2 -0.14 -0.03 0.05 -0.04 2.09 1.92 1ml4A1 GLU 40 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.06 1ml4A1 GLU 40 HG2 -0.06 0.00 -0.52 -0.04 2.34 1.73 1ml4A1 GLU 40 HG3 -0.05 -0.04 -0.07 -0.04 2.34 2.14 1ml4A1 TYR 41 H -0.10 0.02 0.09 -0.55 8.29 7.76 1ml4A1 TYR 41 HA 0.01 0.08 0.41 -0.75 4.56 4.31 1ml4A1 TYR 41 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 1ml4A1 TYR 41 HB3 0.00 0.04 -0.04 -0.04 2.98 2.93 1ml4A1 TYR 41 HD2 -0.00 0.18 0.08 -0.04 7.15 7.36 1ml4A1 TYR 41 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.82 1ml4A1 ALA 42 H 0.11 0.56 -0.32 -0.55 8.40 8.20 1ml4A1 ALA 42 HA 0.07 0.23 0.65 -0.75 4.34 4.53 1ml4A1 ALA 42 HB3 0.06 -0.05 -0.22 -0.04 1.41 1.16 1ml4A1 LYS 43 H 0.02 0.48 -0.39 -0.55 8.42 7.98 1ml4A1 LYS 43 HA 0.02 0.25 0.50 -0.75 4.32 4.34 1ml4A1 LYS 43 HB2 -0.00 -0.00 0.19 -0.04 1.87 2.01 1ml4A1 LYS 43 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 1ml4A1 LYS 43 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 1ml4A1 LYS 43 HG3 0.01 -0.02 -0.25 -0.04 1.46 1.15 1ml4A1 LYS 43 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1ml4A1 LYS 43 HD3 0.02 -0.05 0.16 -0.04 1.68 1.76 1ml4A1 LYS 43 HE2 0.01 0.12 0.11 -0.04 2.99 3.19 1ml4A1 LYS 43 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.92 1ml4A1 GLY 44 H 0.02 0.14 0.27 -0.55 8.43 8.32 1ml4A1 GLY 44 HA2 0.02 -0.07 0.33 -0.51 4.01 3.79 1ml4A1 GLY 44 HA3 0.02 0.11 0.60 -0.51 4.01 4.23 1ml4A1 LYS 45 H 0.03 0.47 0.01 -0.55 8.42 8.38 1ml4A1 LYS 45 HA 0.03 0.16 0.88 -0.75 4.32 4.63 1ml4A1 LYS 45 HB2 0.04 0.07 0.02 -0.04 1.87 1.95 1ml4A1 LYS 45 HB3 0.03 -0.07 -0.05 -0.04 1.79 1.67 1ml4A1 LYS 45 HG2 0.04 0.10 -0.46 -0.04 1.46 1.10 1ml4A1 LYS 45 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.33 1ml4A1 LYS 45 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1ml4A1 LYS 45 HD3 0.03 0.09 -0.16 -0.04 1.68 1.60 1ml4A1 LYS 45 HE2 0.04 0.02 -0.11 -0.04 2.99 2.90 1ml4A1 LYS 45 HE3 0.04 0.08 -0.06 -0.04 2.99 3.01 1ml4A1 ILE 46 H 0.03 0.18 0.20 -0.55 8.25 8.10 1ml4A1 ILE 46 HA 0.01 0.26 1.10 -0.75 4.18 4.80 1ml4A1 ILE 46 HB 0.04 -0.00 0.17 -0.04 1.89 2.05 1ml4A1 ILE 46 HG12 0.02 -0.04 -0.15 -0.04 1.49 1.29 1ml4A1 ILE 46 HG13 0.03 -0.01 -0.34 -0.04 1.21 0.85 1ml4A1 ILE 46 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.59 1ml4A1 ILE 46 HD13 0.03 0.03 -0.05 -0.04 0.88 0.84 1ml4A1 LEU 47 H -0.01 0.76 0.38 -0.55 8.37 8.95 1ml4A1 LEU 47 HA -0.01 0.24 0.93 -0.75 4.35 4.75 1ml4A1 LEU 47 HB2 -0.00 0.03 -0.06 -0.04 1.64 1.56 1ml4A1 LEU 47 HB3 -0.03 0.07 0.11 -0.04 1.64 1.75 1ml4A1 LEU 47 HG -0.04 -0.08 -0.49 -0.04 1.64 1.00 1ml4A1 LEU 47 HD13 -0.09 0.01 -0.24 -0.04 0.93 0.57 1ml4A1 LEU 47 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.62 1ml4A1 ALA 48 H -0.02 0.65 0.30 -0.55 8.40 8.78 1ml4A1 ALA 48 HA -0.03 0.31 0.92 -0.75 4.34 4.79 1ml4A1 ALA 48 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1ml4A1 THR 49 H -0.06 0.66 0.32 -0.55 8.28 8.65 1ml4A1 THR 49 HA 0.00 0.19 0.97 -0.75 4.39 4.80 1ml4A1 THR 49 HB 0.22 -0.07 -0.02 -0.04 4.32 4.41 1ml4A1 THR 49 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1ml4A1 LEU 50 H -0.12 0.78 0.30 -0.55 8.37 8.78 1ml4A1 LEU 50 HA -0.93 0.09 0.95 -0.75 4.35 3.71 1ml4A1 LEU 50 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.70 1ml4A1 LEU 50 HB3 -0.35 -0.04 -0.00 -0.04 1.64 1.20 1ml4A1 LEU 50 HG -0.17 0.09 -0.28 -0.04 1.64 1.24 1ml4A1 LEU 50 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 1ml4A1 LEU 50 HD23 -0.56 0.02 -0.19 -0.04 0.89 0.12 1ml4A1 PHE 51 H -0.07 0.66 0.18 -0.55 8.34 8.56 1ml4A1 PHE 51 HA 0.07 0.06 1.10 -0.75 4.62 5.10 1ml4A1 PHE 51 HB2 -0.03 0.07 0.25 -0.04 3.15 3.39 1ml4A1 PHE 51 HB3 0.03 0.19 0.11 -0.04 3.06 3.34 1ml4A1 PHE 51 HD2 -0.03 0.09 -0.25 -0.04 7.28 7.05 1ml4A1 PHE 51 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 1ml4A1 PHE 51 HZ 0.08 0.04 -0.37 -0.04 7.32 7.03 1ml4A1 PHE 52 H 0.36 0.83 0.37 -0.55 8.34 9.35 1ml4A1 PHE 52 HA 0.11 -0.01 0.71 -0.75 4.62 4.68 1ml4A1 PHE 52 HB2 -0.28 -0.02 0.26 -0.04 3.15 3.07 1ml4A1 PHE 52 HB3 -0.25 -0.04 0.21 -0.04 3.06 2.94 1ml4A1 PHE 52 HD2 0.01 0.19 0.03 -0.04 7.28 7.48 1ml4A1 PHE 52 HE2 0.13 0.03 -0.08 -0.04 7.38 7.43 1ml4A1 PHE 52 HZ 0.27 0.02 -0.09 -0.04 7.32 7.47 1ml4A1 GLU 53 H 0.20 0.21 -0.09 -0.55 8.60 8.37 1ml4A1 GLU 53 HA 0.08 0.13 0.51 -0.75 4.29 4.26 1ml4A1 GLU 53 HB2 0.07 0.05 0.08 -0.04 2.09 2.25 1ml4A1 GLU 53 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 1ml4A1 GLU 53 HG2 0.07 -0.14 -0.45 -0.04 2.34 1.78 1ml4A1 GLU 53 HG3 0.11 0.07 -0.23 -0.04 2.34 2.24 1ml4A1 PRO 54 HA 0.09 0.12 0.54 -0.51 4.44 4.67 1ml4A1 PRO 54 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.26 1ml4A1 PRO 54 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1ml4A1 PRO 54 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 1ml4A1 PRO 54 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1ml4A1 PRO 54 HD2 0.06 0.08 0.21 -0.04 3.68 3.98 1ml4A1 PRO 54 HD3 0.05 0.14 0.14 -0.04 3.65 3.94 1ml4A1 SER 55 H 0.03 0.31 0.21 -0.55 8.46 8.47 1ml4A1 SER 55 HA 0.09 0.05 0.52 -0.75 4.49 4.41 1ml4A1 SER 55 HB2 0.32 0.21 -0.03 -0.04 3.95 4.41 1ml4A1 SER 55 HB3 -0.10 0.07 -0.04 -0.04 3.93 3.83 1ml4A1 THR 56 H 0.05 0.03 0.14 -0.55 8.28 7.96 1ml4A1 THR 56 HA -0.02 0.28 0.94 -0.75 4.39 4.83 1ml4A1 THR 56 HB 0.04 -0.08 0.15 -0.04 4.32 4.39 1ml4A1 THR 56 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1ml4A1 ARG 57 H 0.06 0.09 0.16 -0.55 8.46 8.21 1ml4A1 ARG 57 HA 0.03 0.17 0.43 -0.75 4.34 4.22 1ml4A1 ARG 57 HB2 0.09 -0.03 0.19 -0.04 1.90 2.10 1ml4A1 ARG 57 HB3 0.07 0.10 -0.00 -0.04 1.80 1.92 1ml4A1 ARG 57 HG2 0.06 0.07 0.03 -0.04 1.67 1.79 1ml4A1 ARG 57 HG3 0.07 -0.06 0.01 -0.04 1.67 1.65 1ml4A1 ARG 57 HD2 0.06 0.25 0.07 -0.04 3.22 3.57 1ml4A1 ARG 57 HD3 0.07 -0.01 -0.00 -0.04 3.22 3.23 1ml4A1 THR 58 H 0.15 0.09 0.02 -0.55 8.28 8.00 1ml4A1 THR 58 HA 0.19 0.12 0.27 -0.75 4.39 4.22 1ml4A1 THR 58 HB 0.42 -0.00 0.02 -0.04 4.32 4.71 1ml4A1 THR 58 HG23 0.49 0.03 -0.04 -0.04 1.22 1.67 1ml4A1 ARG 59 H -0.09 0.00 -0.40 -0.55 8.46 7.41 1ml4A1 ARG 59 HA -0.17 0.12 0.43 -0.75 4.34 3.97 1ml4A1 ARG 59 HB2 -1.67 -0.01 -0.04 -0.04 1.90 0.14 1ml4A1 ARG 59 HB3 -0.43 0.04 -0.06 -0.04 1.80 1.31 1ml4A1 ARG 59 HG2 -0.27 0.03 -0.27 -0.04 1.67 1.11 1ml4A1 ARG 59 HG3 -0.54 -0.01 -0.07 -0.04 1.67 1.01 1ml4A1 ARG 59 HD2 -0.26 0.04 -0.15 -0.04 3.22 2.81 1ml4A1 ARG 59 HD3 -0.81 -0.00 -0.05 -0.04 3.22 2.32 1ml4A1 LEU 60 H -0.08 0.32 -0.16 -0.55 8.37 7.90 1ml4A1 LEU 60 HA -0.02 0.03 0.33 -0.75 4.35 3.93 1ml4A1 LEU 60 HB2 -0.02 0.53 0.24 -0.04 1.64 2.34 1ml4A1 LEU 60 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.53 1ml4A1 LEU 60 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1ml4A1 LEU 60 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1ml4A1 LEU 60 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1ml4A1 SER 61 H 0.01 0.68 -0.18 -0.55 8.46 8.43 1ml4A1 SER 61 HA -0.05 0.07 0.48 -0.75 4.49 4.24 1ml4A1 SER 61 HB2 -0.14 -0.04 -0.16 -0.04 3.95 3.57 1ml4A1 SER 61 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 1ml4A1 PHE 62 H 0.14 0.36 -0.30 -0.55 8.34 7.99 1ml4A1 PHE 62 HA -0.01 0.05 0.43 -0.75 4.62 4.34 1ml4A1 PHE 62 HB2 0.06 0.26 0.22 -0.04 3.15 3.65 1ml4A1 PHE 62 HB3 0.03 -0.02 -0.11 -0.04 3.06 2.93 1ml4A1 PHE 62 HD2 0.09 0.12 -0.01 -0.04 7.28 7.44 1ml4A1 PHE 62 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 1ml4A1 PHE 62 HZ 0.06 -0.05 -0.10 -0.04 7.32 7.20 1ml4A1 GLU 63 H 0.09 0.58 -0.06 -0.55 8.60 8.66 1ml4A1 GLU 63 HA -0.07 0.06 0.36 -0.75 4.29 3.88 1ml4A1 GLU 63 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1ml4A1 GLU 63 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.88 1ml4A1 GLU 63 HG2 -0.04 0.01 -0.06 -0.04 2.34 2.21 1ml4A1 GLU 63 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.29 1ml4A1 SER 64 H 0.02 0.39 -0.42 -0.55 8.46 7.91 1ml4A1 SER 64 HA 0.10 0.02 0.37 -0.75 4.49 4.23 1ml4A1 SER 64 HB2 0.01 0.25 0.19 -0.04 3.95 4.35 1ml4A1 SER 64 HB3 -0.03 0.04 0.16 -0.04 3.93 4.05 1ml4A1 ALA 65 H -0.03 0.60 -0.23 -0.55 8.40 8.20 1ml4A1 ALA 65 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 1ml4A1 ALA 65 HB3 -0.07 0.02 -0.00 -0.04 1.41 1.32 1ml4A1 MET 66 H -0.01 0.53 -0.32 -0.55 8.47 8.12 1ml4A1 MET 66 HA 0.00 0.01 0.25 -0.75 4.52 4.02 1ml4A1 MET 66 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.11 1ml4A1 MET 66 HB3 -0.23 0.10 -0.06 -0.04 2.03 1.80 1ml4A1 MET 66 HG2 -0.07 0.03 -0.15 -0.04 2.63 2.41 1ml4A1 MET 66 HG3 -0.07 -0.05 -0.39 -0.04 2.56 2.01 1ml4A1 MET 66 HE3 0.02 0.03 -0.28 -0.04 2.10 1.82 1ml4A1 HIS 67 H -0.08 0.46 -0.28 -0.55 8.41 7.97 1ml4A1 HIS 67 HA 0.01 0.17 0.50 -0.75 4.63 4.56 1ml4A1 HIS 67 HB2 0.00 0.09 0.15 -0.04 3.26 3.46 1ml4A1 HIS 67 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 1ml4A1 HIS 67 HD2 0.01 0.23 0.05 -0.04 6.97 7.21 1ml4A1 HIS 67 HE1 0.00 -0.08 -0.05 -0.04 7.75 7.57 1ml4A1 ARG 68 H 0.07 0.52 -0.13 -0.55 8.46 8.36 1ml4A1 ARG 68 HA 0.04 0.05 0.40 -0.75 4.34 4.07 1ml4A1 ARG 68 HB2 0.00 0.11 0.07 -0.04 1.90 2.04 1ml4A1 ARG 68 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 1ml4A1 ARG 68 HG2 0.01 0.26 -0.00 -0.04 1.67 1.90 1ml4A1 ARG 68 HG3 -0.03 -0.09 -0.07 -0.04 1.67 1.43 1ml4A1 ARG 68 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1ml4A1 ARG 68 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1ml4A1 LEU 69 H 0.05 0.31 -0.57 -0.55 8.37 7.61 1ml4A1 LEU 69 HA 0.11 -0.02 0.50 -0.75 4.35 4.17 1ml4A1 LEU 69 HB2 0.05 0.15 0.00 -0.04 1.64 1.80 1ml4A1 LEU 69 HB3 0.10 -0.17 -0.03 -0.04 1.64 1.50 1ml4A1 LEU 69 HG 0.02 0.16 -0.07 -0.04 1.64 1.71 1ml4A1 LEU 69 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1ml4A1 LEU 69 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 1ml4A1 GLY 70 H 0.06 0.36 -0.38 -0.55 8.43 7.93 1ml4A1 GLY 70 HA2 0.05 0.06 0.31 -0.51 4.01 3.91 1ml4A1 GLY 70 HA3 0.03 0.07 0.63 -0.51 4.01 4.22 1ml4A1 GLY 71 H 0.05 0.51 0.04 -0.55 8.43 8.48 1ml4A1 GLY 71 HA2 0.04 0.20 0.80 -0.51 4.01 4.54 1ml4A1 GLY 71 HA3 0.02 -0.02 0.28 -0.51 4.01 3.78 1ml4A1 ALA 72 H 0.02 0.62 0.40 -0.55 8.40 8.89 1ml4A1 ALA 72 HA 0.10 0.17 0.89 -0.75 4.34 4.74 1ml4A1 ALA 72 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1ml4A1 VAL 73 H 0.07 0.21 0.18 -0.55 8.24 8.14 1ml4A1 VAL 73 HA -0.03 0.30 1.18 -0.75 4.13 4.83 1ml4A1 VAL 73 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1ml4A1 VAL 73 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1ml4A1 VAL 73 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.38 1ml4A1 ILE 74 H -0.01 0.68 0.41 -0.55 8.25 8.78 1ml4A1 ILE 74 HA 0.01 0.16 0.82 -0.75 4.18 4.41 1ml4A1 ILE 74 HB 0.00 -0.06 0.12 -0.04 1.89 1.92 1ml4A1 ILE 74 HG12 0.02 0.06 -0.17 -0.04 1.49 1.36 1ml4A1 ILE 74 HG13 0.01 -0.10 -0.29 -0.04 1.21 0.78 1ml4A1 ILE 74 HG23 0.00 0.01 -0.18 -0.04 0.93 0.73 1ml4A1 ILE 74 HD13 0.08 0.02 -0.15 -0.04 0.88 0.78 1ml4A1 GLY 75 H 0.00 0.23 0.20 -0.55 8.43 8.32 1ml4A1 GLY 75 HA2 -0.16 -0.03 0.25 -0.51 4.01 3.56 1ml4A1 GLY 75 HA3 -0.13 0.26 0.95 -0.51 4.01 4.58 1ml4A1 PHE 76 H -0.59 0.44 0.36 -0.55 8.34 8.00 1ml4A1 PHE 76 HA -0.02 0.15 0.75 -0.75 4.62 4.74 1ml4A1 PHE 76 HB2 -0.06 -0.03 0.04 -0.04 3.15 3.06 1ml4A1 PHE 76 HB3 -0.04 0.11 -0.08 -0.04 3.06 3.01 1ml4A1 PHE 76 HD2 -0.11 0.07 -0.37 -0.04 7.28 6.83 1ml4A1 PHE 76 HE2 -0.61 0.02 -0.24 -0.04 7.38 6.51 1ml4A1 PHE 76 HZ -0.56 0.01 -0.11 -0.04 7.32 6.61 1ml4A1 ALA 77 H 0.13 0.14 0.17 -0.55 8.40 8.29 1ml4A1 ALA 77 HA 0.11 0.15 0.86 -0.75 4.34 4.70 1ml4A1 ALA 77 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1ml4A1 GLU 78 H 0.13 0.05 0.04 -0.55 8.60 8.27 1ml4A1 GLU 78 HA 0.03 0.20 0.82 -0.75 4.29 4.59 1ml4A1 GLU 78 HB2 0.01 0.10 -0.04 -0.04 2.09 2.12 1ml4A1 GLU 78 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 1ml4A1 GLU 78 HG2 -0.02 0.11 -0.03 -0.04 2.34 2.36 1ml4A1 GLU 78 HG3 -0.06 -0.28 -0.24 -0.04 2.34 1.72 1ml4A1 ALA 79 H -0.07 0.29 0.11 -0.55 8.40 8.19 1ml4A1 ALA 79 HA -0.83 0.05 0.37 -0.75 4.34 3.18 1ml4A1 ALA 79 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1ml4A1 SER 80 H -0.09 0.07 -0.27 -0.55 8.46 7.62 1ml4A1 SER 80 HA -0.07 0.09 0.36 -0.75 4.49 4.12 1ml4A1 SER 80 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 1ml4A1 SER 80 HB3 -0.04 -0.04 -0.00 -0.04 3.93 3.80 1ml4A1 THR 81 H -0.15 0.29 -0.39 -0.55 8.28 7.48 1ml4A1 THR 81 HA -0.07 0.15 0.63 -0.75 4.39 4.35 1ml4A1 THR 81 HB -0.04 0.01 0.14 -0.04 4.32 4.39 1ml4A1 THR 81 HG23 -0.03 -0.03 0.01 -0.04 1.22 1.13 1ml4A1 SER 82 H -0.31 0.36 -0.24 -0.55 8.46 7.72 1ml4A1 SER 82 HA -0.13 0.22 0.76 -0.75 4.49 4.58 1ml4A1 SER 82 HB2 -0.27 -0.05 0.16 -0.04 3.95 3.76 1ml4A1 SER 82 HB3 -1.02 0.03 0.06 -0.04 3.93 2.95 1ml4A1 SER 83 H -0.04 0.20 0.13 -0.55 8.46 8.21 1ml4A1 SER 83 HA -0.02 0.20 0.61 -0.75 4.49 4.53 1ml4A1 SER 83 HB2 0.03 0.03 0.11 -0.04 3.95 4.07 1ml4A1 SER 83 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1ml4A1 VAL 84 H -0.08 0.15 -0.43 -0.55 8.24 7.33 1ml4A1 VAL 84 HA 0.03 0.15 0.49 -0.75 4.13 4.05 1ml4A1 VAL 84 HB 0.08 0.08 0.03 -0.04 2.12 2.27 1ml4A1 VAL 84 HG13 0.13 -0.02 -0.04 -0.04 0.97 1.00 1ml4A1 VAL 84 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 1ml4A1 LYS 85 H -0.05 0.31 -0.42 -0.55 8.42 7.71 1ml4A1 LYS 85 HA -0.02 0.04 0.36 -0.75 4.32 3.94 1ml4A1 LYS 85 HB2 -0.06 0.42 0.16 -0.04 1.87 2.35 1ml4A1 LYS 85 HB3 -0.03 -0.04 -0.05 -0.04 1.79 1.63 1ml4A1 LYS 85 HG2 -0.04 -0.11 0.17 -0.04 1.46 1.44 1ml4A1 LYS 85 HG3 -0.03 0.06 0.11 -0.04 1.46 1.56 1ml4A1 LYS 85 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1ml4A1 LYS 85 HD3 -0.02 -0.04 0.14 -0.04 1.68 1.72 1ml4A1 LYS 85 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1ml4A1 LYS 85 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1ml4A1 LYS 86 H -0.01 0.18 -0.37 -0.55 8.42 7.66 1ml4A1 LYS 86 HA -0.00 0.13 0.57 -0.75 4.32 4.26 1ml4A1 LYS 86 HB2 0.00 0.06 0.08 -0.04 1.87 1.98 1ml4A1 LYS 86 HB3 0.00 -0.00 0.11 -0.04 1.79 1.87 1ml4A1 LYS 86 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.44 1ml4A1 LYS 86 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 1ml4A1 LYS 86 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1ml4A1 LYS 86 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1ml4A1 LYS 86 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1ml4A1 LYS 86 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1ml4A1 GLY 87 H 0.01 0.21 -0.67 -0.55 8.43 7.44 1ml4A1 GLY 87 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1ml4A1 GLY 87 HA3 0.01 0.15 0.79 -0.51 4.01 4.46 1ml4A1 GLU 88 H 0.02 0.23 0.08 -0.55 8.60 8.37 1ml4A1 GLU 88 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1ml4A1 GLU 88 HB2 0.03 0.06 0.00 -0.04 2.09 2.14 1ml4A1 GLU 88 HB3 0.04 -0.09 -0.18 -0.04 1.99 1.72 1ml4A1 GLU 88 HG2 0.06 0.18 -0.20 -0.04 2.34 2.34 1ml4A1 GLU 88 HG3 0.04 -0.13 0.02 -0.04 2.34 2.23 1ml4A1 SER 89 H 0.03 0.06 0.16 -0.55 8.46 8.16 1ml4A1 SER 89 HA 0.03 0.23 0.57 -0.75 4.49 4.56 1ml4A1 SER 89 HB2 -0.00 -0.11 0.19 -0.04 3.95 3.99 1ml4A1 SER 89 HB3 0.01 0.17 0.14 -0.04 3.93 4.20 1ml4A1 LEU 90 H -0.01 0.19 0.17 -0.55 8.37 8.17 1ml4A1 LEU 90 HA 0.05 0.16 0.50 -0.75 4.35 4.30 1ml4A1 LEU 90 HB2 -0.12 0.05 0.10 -0.04 1.64 1.63 1ml4A1 LEU 90 HB3 -0.11 -0.01 0.13 -0.04 1.64 1.61 1ml4A1 LEU 90 HG -0.13 0.04 -0.28 -0.04 1.64 1.23 1ml4A1 LEU 90 HD13 -0.22 -0.00 -0.00 -0.04 0.93 0.67 1ml4A1 LEU 90 HD23 -0.49 0.02 -0.01 -0.04 0.89 0.38 1ml4A1 ARG 91 H -0.03 0.11 0.01 -0.55 8.46 8.00 1ml4A1 ARG 91 HA -0.02 0.15 0.39 -0.75 4.34 4.11 1ml4A1 ARG 91 HB2 -0.02 0.13 0.03 -0.04 1.90 2.01 1ml4A1 ARG 91 HB3 -0.03 0.03 0.07 -0.04 1.80 1.82 1ml4A1 ARG 91 HG2 -0.01 -0.21 0.06 -0.04 1.67 1.46 1ml4A1 ARG 91 HG3 -0.01 0.08 -0.11 -0.04 1.67 1.59 1ml4A1 ARG 91 HD2 -0.02 0.04 0.00 -0.04 3.22 3.20 1ml4A1 ARG 91 HD3 -0.02 0.09 -0.01 -0.04 3.22 3.24 1ml4A1 ASP 92 H 0.01 -0.00 -0.44 -0.55 8.40 7.42 1ml4A1 ASP 92 HA 0.01 0.17 0.47 -0.75 4.63 4.53 1ml4A1 ASP 92 HB2 0.03 -0.07 0.02 -0.04 2.71 2.64 1ml4A1 ASP 92 HB3 0.02 0.07 -0.08 -0.04 2.70 2.67 1ml4A1 THR 93 H 0.06 0.27 -0.32 -0.55 8.28 7.74 1ml4A1 THR 93 HA 0.10 0.02 0.35 -0.75 4.39 4.10 1ml4A1 THR 93 HB 0.18 0.17 0.15 -0.04 4.32 4.79 1ml4A1 THR 93 HG23 0.35 -0.02 -0.14 -0.04 1.22 1.37 1ml4A1 ILE 94 H 0.05 0.43 -0.19 -0.55 8.25 7.98 1ml4A1 ILE 94 HA 0.04 0.01 0.41 -0.75 4.18 3.89 1ml4A1 ILE 94 HB -0.00 0.07 0.06 -0.04 1.89 1.97 1ml4A1 ILE 94 HG12 0.04 0.22 0.03 -0.04 1.49 1.73 1ml4A1 ILE 94 HG13 -0.01 -0.08 -0.05 -0.04 1.21 1.02 1ml4A1 ILE 94 HG23 -0.01 0.06 -0.18 -0.04 0.93 0.76 1ml4A1 ILE 94 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.78 1ml4A1 LYS 95 H -0.01 0.45 -0.14 -0.55 8.42 8.17 1ml4A1 LYS 95 HA -0.04 0.15 0.43 -0.75 4.32 4.12 1ml4A1 LYS 95 HB2 -0.01 0.06 0.25 -0.04 1.87 2.13 1ml4A1 LYS 95 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 1ml4A1 LYS 95 HG2 -0.02 0.01 0.10 -0.04 1.46 1.51 1ml4A1 LYS 95 HG3 -0.02 0.11 0.15 -0.04 1.46 1.66 1ml4A1 LYS 95 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1ml4A1 LYS 95 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1ml4A1 LYS 95 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1ml4A1 LYS 95 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1ml4A1 THR 96 H -0.03 0.36 -0.42 -0.55 8.28 7.65 1ml4A1 THR 96 HA -0.14 0.12 0.60 -0.75 4.39 4.21 1ml4A1 THR 96 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 1ml4A1 THR 96 HG23 0.03 0.27 0.16 -0.04 1.22 1.64 1ml4A1 VAL 97 H -0.04 0.61 0.05 -0.55 8.24 8.31 1ml4A1 VAL 97 HA -0.24 0.01 0.30 -0.75 4.13 3.44 1ml4A1 VAL 97 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1ml4A1 VAL 97 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.81 1ml4A1 VAL 97 HG23 0.15 0.02 0.04 -0.04 0.95 1.12 1ml4A1 GLU 98 H -0.09 0.69 -0.26 -0.55 8.60 8.39 1ml4A1 GLU 98 HA -0.03 -0.03 0.29 -0.75 4.29 3.76 1ml4A1 GLU 98 HB2 -0.03 -0.09 0.04 -0.04 2.09 1.97 1ml4A1 GLU 98 HB3 -0.03 0.01 0.06 -0.04 1.99 1.98 1ml4A1 GLU 98 HG2 -0.05 0.08 0.12 -0.04 2.34 2.45 1ml4A1 GLU 98 HG3 -0.09 0.08 -0.11 -0.04 2.34 2.17 1ml4A1 GLN 99 H -0.28 0.41 -0.52 -0.55 8.47 7.54 1ml4A1 GLN 99 HA -0.06 0.09 0.46 -0.75 4.36 4.10 1ml4A1 GLN 99 HB2 -0.40 0.03 0.03 -0.04 2.15 1.77 1ml4A1 GLN 99 HB3 -0.07 -0.08 0.12 -0.04 2.02 1.95 1ml4A1 GLN 99 HG2 -0.15 0.04 0.07 -0.04 2.40 2.32 1ml4A1 GLN 99 HG3 -0.18 -0.05 0.15 -0.04 2.39 2.27 1ml4A1 GLN 99 HE21 -0.03 -0.08 0.01 -0.04 6.97 6.84 1ml4A1 GLN 99 HE22 -0.06 0.04 0.03 -0.04 7.69 7.66 1ml4A1 TYR 100 H -0.10 0.49 -0.31 -0.55 8.29 7.82 1ml4A1 TYR 100 HA 0.01 0.17 0.84 -0.75 4.56 4.83 1ml4A1 TYR 100 HB2 0.01 0.06 0.01 -0.04 3.06 3.09 1ml4A1 TYR 100 HB3 0.01 -0.08 0.05 -0.04 2.98 2.92 1ml4A1 TYR 100 HD2 0.02 0.04 -0.15 -0.04 7.15 7.02 1ml4A1 TYR 100 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.69 1ml4A1 CYS 101 H 0.06 0.27 -0.12 -0.55 8.50 8.16 1ml4A1 CYS 101 HA 0.06 0.17 0.91 -0.75 4.58 4.97 1ml4A1 CYS 101 HB2 0.03 0.14 0.06 -0.04 2.97 3.15 1ml4A1 CYS 101 HB3 0.06 -0.06 -0.33 -0.04 2.97 2.60 1ml4A1 ASP 102 H 0.03 0.64 0.38 -0.55 8.40 8.90 1ml4A1 ASP 102 HA 0.02 0.23 0.89 -0.75 4.63 5.02 1ml4A1 ASP 102 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1ml4A1 ASP 102 HB3 0.03 0.07 0.19 -0.04 2.70 2.95 1ml4A1 VAL 103 H 0.01 0.15 0.14 -0.55 8.24 7.99 1ml4A1 VAL 103 HA 0.01 0.23 0.49 -0.75 4.13 4.10 1ml4A1 VAL 103 HB 0.03 0.21 -0.18 -0.04 2.12 2.13 1ml4A1 VAL 103 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.75 1ml4A1 VAL 103 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.80 1ml4A1 ILE 104 H -0.02 0.78 0.27 -0.55 8.25 8.74 1ml4A1 ILE 104 HA -0.05 0.24 1.11 -0.75 4.18 4.72 1ml4A1 ILE 104 HB -0.03 0.03 0.03 -0.04 1.89 1.89 1ml4A1 ILE 104 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 1ml4A1 ILE 104 HG13 -0.01 -0.00 -0.43 -0.04 1.21 0.72 1ml4A1 ILE 104 HG23 -0.04 -0.04 -0.23 -0.04 0.93 0.58 1ml4A1 ILE 104 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 1ml4A1 VAL 105 H -0.12 0.69 0.33 -0.55 8.24 8.59 1ml4A1 VAL 105 HA -0.23 0.24 0.96 -0.75 4.13 4.33 1ml4A1 VAL 105 HB -0.22 -0.02 0.10 -0.04 2.12 1.94 1ml4A1 VAL 105 HG13 -0.41 -0.02 -0.20 -0.04 0.97 0.30 1ml4A1 VAL 105 HG23 -0.79 0.01 -0.19 -0.04 0.95 -0.06 1ml4A1 ILE 106 H -0.17 0.58 0.26 -0.55 8.25 8.37 1ml4A1 ILE 106 HA -0.26 0.38 1.14 -0.75 4.18 4.69 1ml4A1 ILE 106 HB 0.00 0.05 -0.12 -0.04 1.89 1.78 1ml4A1 ILE 106 HG12 0.03 -0.14 -0.48 -0.04 1.49 0.86 1ml4A1 ILE 106 HG13 0.37 0.23 0.00 -0.04 1.21 1.77 1ml4A1 ILE 106 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1ml4A1 ILE 106 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 1ml4A1 ARG 107 H -0.42 0.59 0.32 -0.55 8.46 8.41 1ml4A1 ARG 107 HA -0.19 0.21 0.79 -0.75 4.34 4.40 1ml4A1 ARG 107 HB2 -0.59 0.01 -0.10 -0.04 1.90 1.17 1ml4A1 ARG 107 HB3 -0.84 -0.06 0.15 -0.04 1.80 1.01 1ml4A1 ARG 107 HG2 0.03 -0.13 -0.27 -0.04 1.67 1.25 1ml4A1 ARG 107 HG3 -0.05 0.13 -0.06 -0.04 1.67 1.65 1ml4A1 ARG 107 HD2 0.43 -0.03 -0.15 -0.04 3.22 3.43 1ml4A1 ARG 107 HD3 0.14 0.07 -0.15 -0.04 3.22 3.24 1ml4A1 HIS 108 H 0.03 0.61 0.32 -0.55 8.41 8.83 1ml4A1 HIS 108 HA 0.06 0.16 0.81 -0.75 4.63 4.91 1ml4A1 HIS 108 HB2 -0.24 0.02 -0.22 -0.04 3.26 2.79 1ml4A1 HIS 108 HB3 -0.15 -0.07 0.06 -0.04 3.20 3.00 1ml4A1 HIS 108 HD2 -1.85 0.04 -0.03 -0.04 6.97 5.09 1ml4A1 HIS 108 HE1 -0.13 0.05 0.02 -0.04 7.75 7.65 1ml4A1 PRO 109 HA 0.04 0.09 0.59 -0.51 4.44 4.65 1ml4A1 PRO 109 HB2 0.01 0.07 0.09 -0.04 2.28 2.41 1ml4A1 PRO 109 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 1ml4A1 PRO 109 HG2 -0.07 0.01 0.04 -0.04 2.03 1.98 1ml4A1 PRO 109 HG3 -0.10 0.13 0.08 -0.04 2.03 2.10 1ml4A1 PRO 109 HD2 -1.17 0.07 0.23 -0.04 3.68 2.76 1ml4A1 PRO 109 HD3 -0.15 0.22 -0.01 -0.04 3.65 3.67 1ml4A1 LYS 110 H 0.51 0.07 -0.26 -0.55 8.42 8.19 1ml4A1 LYS 110 HA 0.05 0.23 0.97 -0.75 4.32 4.82 1ml4A1 LYS 110 HB2 0.01 -0.07 0.07 -0.04 1.87 1.83 1ml4A1 LYS 110 HB3 -0.04 0.13 -0.08 -0.04 1.79 1.76 1ml4A1 LYS 110 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 1ml4A1 LYS 110 HG3 0.04 0.07 0.01 -0.04 1.46 1.53 1ml4A1 LYS 110 HD2 0.11 -0.08 -0.21 -0.04 1.69 1.47 1ml4A1 LYS 110 HD3 0.30 -0.03 -0.02 -0.04 1.68 1.89 1ml4A1 LYS 110 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1ml4A1 LYS 110 HE3 0.04 0.05 -0.03 -0.04 2.99 3.01 1ml4A1 GLU 111 H 0.02 0.20 0.13 -0.55 8.60 8.41 1ml4A1 GLU 111 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1ml4A1 GLU 111 HB2 0.00 0.06 0.13 -0.04 2.09 2.25 1ml4A1 GLU 111 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 1ml4A1 GLU 111 HG2 0.04 0.11 0.09 -0.04 2.34 2.54 1ml4A1 GLU 111 HG3 0.05 -0.07 0.24 -0.04 2.34 2.52 1ml4A1 GLY 112 H -0.02 0.09 0.23 -0.55 8.43 8.18 1ml4A1 GLY 112 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 1ml4A1 GLY 112 HA3 -0.05 0.25 0.54 -0.51 4.01 4.24 1ml4A1 ALA 113 H -0.11 0.40 -0.17 -0.55 8.40 7.97 1ml4A1 ALA 113 HA -0.26 0.11 0.36 -0.75 4.34 3.80 1ml4A1 ALA 113 HB3 -0.42 0.03 0.05 -0.04 1.41 1.02 1ml4A1 ALA 114 H -0.07 0.04 -0.14 -0.55 8.40 7.68 1ml4A1 ALA 114 HA -0.06 0.16 0.39 -0.75 4.34 4.08 1ml4A1 ALA 114 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1ml4A1 ARG 115 H -0.04 0.03 -0.29 -0.55 8.46 7.60 1ml4A1 ARG 115 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1ml4A1 ARG 115 HB2 -0.02 -0.11 0.08 -0.04 1.90 1.81 1ml4A1 ARG 115 HB3 -0.04 0.15 0.09 -0.04 1.80 1.96 1ml4A1 ARG 115 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.60 1ml4A1 ARG 115 HG3 -0.03 0.06 -0.14 -0.04 1.67 1.53 1ml4A1 ARG 115 HD2 -0.01 0.08 0.00 -0.04 3.22 3.25 1ml4A1 ARG 115 HD3 -0.01 0.01 0.09 -0.04 3.22 3.26 1ml4A1 LEU 116 H -0.07 0.35 -0.21 -0.55 8.37 7.89 1ml4A1 LEU 116 HA -0.05 0.09 0.41 -0.75 4.35 4.05 1ml4A1 LEU 116 HB2 -0.08 0.04 0.08 -0.04 1.64 1.63 1ml4A1 LEU 116 HB3 -0.12 0.08 0.11 -0.04 1.64 1.66 1ml4A1 LEU 116 HG -0.06 0.03 0.01 -0.04 1.64 1.57 1ml4A1 LEU 116 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 1ml4A1 LEU 116 HD23 -0.10 -0.02 -0.32 -0.04 0.89 0.41 1ml4A1 ALA 117 H -0.08 0.30 -0.31 -0.55 8.40 7.77 1ml4A1 ALA 117 HA -0.04 0.03 0.35 -0.75 4.34 3.92 1ml4A1 ALA 117 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1ml4A1 ALA 118 H -0.03 0.46 -0.19 -0.55 8.40 8.10 1ml4A1 ALA 118 HA -0.01 0.10 0.39 -0.75 4.34 4.06 1ml4A1 ALA 118 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1ml4A1 GLU 119 H -0.03 0.28 -0.39 -0.55 8.60 7.91 1ml4A1 GLU 119 HA -0.02 0.04 0.43 -0.75 4.29 3.98 1ml4A1 GLU 119 HB2 -0.03 0.04 0.14 -0.04 2.09 2.19 1ml4A1 GLU 119 HB3 -0.03 0.10 0.15 -0.04 1.99 2.16 1ml4A1 GLU 119 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.13 1ml4A1 GLU 119 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 1ml4A1 VAL 120 H -0.03 0.29 -0.23 -0.55 8.24 7.73 1ml4A1 VAL 120 HA -0.02 0.18 0.73 -0.75 4.13 4.27 1ml4A1 VAL 120 HB -0.02 -0.07 0.06 -0.04 2.12 2.04 1ml4A1 VAL 120 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 1ml4A1 VAL 120 HG23 -0.02 -0.02 0.10 -0.04 0.95 0.97 1ml4A1 ALA 121 H -0.02 0.40 -0.53 -0.55 8.40 7.71 1ml4A1 ALA 121 HA -0.02 0.11 0.88 -0.75 4.34 4.56 1ml4A1 ALA 121 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 1ml4A1 GLU 122 H -0.02 0.16 0.04 -0.55 8.60 8.25 1ml4A1 GLU 122 HA -0.01 0.20 0.74 -0.75 4.29 4.46 1ml4A1 GLU 122 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 1ml4A1 GLU 122 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 1ml4A1 GLU 122 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.27 1ml4A1 GLU 122 HG3 -0.01 -0.04 -0.21 -0.04 2.34 2.03 1ml4A1 VAL 123 H -0.01 0.08 -0.39 -0.55 8.24 7.37 1ml4A1 VAL 123 HA 0.01 0.26 0.70 -0.75 4.13 4.34 1ml4A1 VAL 123 HB -0.01 -0.18 -0.06 -0.04 2.12 1.84 1ml4A1 VAL 123 HG13 0.00 0.04 -0.49 -0.04 0.97 0.49 1ml4A1 VAL 123 HG23 0.00 0.09 -0.04 -0.04 0.95 0.97 1ml4A1 PRO 124 HA 0.02 0.08 0.35 -0.51 4.44 4.39 1ml4A1 PRO 124 HB2 0.05 -0.13 0.03 -0.04 2.28 2.18 1ml4A1 PRO 124 HB3 0.06 0.30 -0.06 -0.04 2.02 2.29 1ml4A1 PRO 124 HG2 0.05 0.19 0.13 -0.04 2.03 2.36 1ml4A1 PRO 124 HG3 0.04 -0.02 0.12 -0.04 2.03 2.12 1ml4A1 PRO 124 HD2 0.02 0.27 0.23 -0.04 3.68 4.17 1ml4A1 PRO 124 HD3 0.02 0.16 0.23 -0.04 3.65 4.02 1ml4A1 VAL 125 H 0.02 0.16 0.18 -0.55 8.24 8.04 1ml4A1 VAL 125 HA -0.02 0.25 1.05 -0.75 4.13 4.66 1ml4A1 VAL 125 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 1ml4A1 VAL 125 HG13 -0.02 -0.06 -0.27 -0.04 0.97 0.58 1ml4A1 VAL 125 HG23 -0.01 0.08 -0.32 -0.04 0.95 0.66 1ml4A1 ILE 126 H -0.05 0.84 0.33 -0.55 8.25 8.82 1ml4A1 ILE 126 HA 0.06 0.06 0.99 -0.75 4.18 4.54 1ml4A1 ILE 126 HB -0.18 0.04 0.16 -0.04 1.89 1.87 1ml4A1 ILE 126 HG12 0.14 -0.02 -0.14 -0.04 1.49 1.43 1ml4A1 ILE 126 HG13 0.04 0.07 -0.29 -0.04 1.21 0.98 1ml4A1 ILE 126 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 1ml4A1 ILE 126 HD13 0.14 0.02 -0.18 -0.04 0.88 0.81 1ml4A1 ASN 127 H 0.06 0.78 0.30 -0.55 8.53 9.12 1ml4A1 ASN 127 HA -0.05 0.11 0.71 -0.75 4.76 4.77 1ml4A1 ASN 127 HB2 0.02 -0.06 0.20 -0.04 2.88 3.00 1ml4A1 ASN 127 HB3 0.06 0.15 0.37 -0.04 2.79 3.33 1ml4A1 ASN 127 HD21 0.03 -0.16 0.08 -0.04 7.03 6.93 1ml4A1 ASN 127 HD22 0.05 0.51 0.16 -0.04 7.74 8.42 1ml4A1 ALA 128 H -0.14 0.84 0.33 -0.55 8.40 8.88 1ml4A1 ALA 128 HA 0.08 0.07 0.67 -0.75 4.34 4.41 1ml4A1 ALA 128 HB3 -0.13 -0.00 -0.17 -0.04 1.41 1.07 1ml4A1 GLY 129 H -0.10 -0.03 -0.28 -0.55 8.43 7.47 1ml4A1 GLY 129 HA2 -0.16 0.29 0.47 -0.51 4.01 4.11 1ml4A1 GLY 129 HA3 -0.23 0.19 0.87 -0.51 4.01 4.33 1ml4A1 ASP 130 H -0.00 0.34 0.17 -0.55 8.40 8.37 1ml4A1 ASP 130 HA 0.01 0.35 1.06 -0.75 4.63 5.29 1ml4A1 ASP 130 HB2 -0.02 -0.01 0.21 -0.04 2.71 2.85 1ml4A1 ASP 130 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 1ml4A1 GLY 131 H 0.04 0.67 0.05 -0.55 8.43 8.64 1ml4A1 GLY 131 HA2 0.04 0.25 0.26 -0.51 4.01 4.05 1ml4A1 GLY 131 HA3 0.05 -0.10 0.34 -0.51 4.01 3.80 1ml4A1 SER 132 H 0.09 0.13 0.24 -0.55 8.46 8.37 1ml4A1 SER 132 HA 0.11 0.18 0.84 -0.75 4.49 4.86 1ml4A1 SER 132 HB2 0.27 0.06 0.29 -0.04 3.95 4.53 1ml4A1 SER 132 HB3 0.18 -0.03 0.11 -0.04 3.93 4.15 1ml4A1 ASN 133 H 0.09 0.35 -0.06 -0.55 8.53 8.37 1ml4A1 ASN 133 HA 0.19 0.17 0.61 -0.75 4.76 4.98 1ml4A1 ASN 133 HB2 0.06 -0.04 0.20 -0.04 2.88 3.06 1ml4A1 ASN 133 HB3 0.06 0.02 0.37 -0.04 2.79 3.20 1ml4A1 ASN 133 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1ml4A1 ASN 133 HD22 0.03 -0.18 0.14 -0.04 7.74 7.69 1ml4A1 GLN 134 H 0.08 0.06 0.21 -0.55 8.47 8.27 1ml4A1 GLN 134 HA 0.15 0.34 1.10 -0.75 4.36 5.20 1ml4A1 GLN 134 HB2 0.08 -0.00 0.16 -0.04 2.15 2.34 1ml4A1 GLN 134 HB3 0.11 -0.03 0.15 -0.04 2.02 2.20 1ml4A1 GLN 134 HG2 0.10 -0.02 -0.30 -0.04 2.40 2.14 1ml4A1 GLN 134 HG3 0.08 0.01 0.02 -0.04 2.39 2.46 1ml4A1 GLN 134 HE21 0.12 0.08 -0.19 -0.04 6.97 6.94 1ml4A1 GLN 134 HE22 0.13 0.09 -0.15 -0.04 7.69 7.72 1ml4A1 HIS 135 H 0.16 0.14 0.00 -0.55 8.41 8.17 1ml4A1 HIS 135 HA 0.07 0.17 0.46 -0.75 4.63 4.57 1ml4A1 HIS 135 HB2 0.06 0.02 -0.47 -0.04 3.26 2.82 1ml4A1 HIS 135 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.16 1ml4A1 HIS 135 HD2 0.08 -0.04 -0.04 -0.04 6.97 6.93 1ml4A1 HIS 135 HE1 0.15 0.02 -0.04 -0.04 7.75 7.83 1ml4A1 PRO 136 HA 0.02 0.02 0.44 -0.51 4.44 4.41 1ml4A1 PRO 136 HB2 -0.04 0.13 -0.21 -0.04 2.28 2.13 1ml4A1 PRO 136 HB3 0.03 -0.12 -0.24 -0.04 2.02 1.65 1ml4A1 PRO 136 HG2 0.14 0.15 0.09 -0.04 2.03 2.36 1ml4A1 PRO 136 HG3 0.11 0.16 -0.25 -0.04 2.03 2.01 1ml4A1 PRO 136 HD2 0.13 0.18 -0.01 -0.04 3.68 3.95 1ml4A1 PRO 136 HD3 0.11 0.05 0.02 -0.04 3.65 3.79 1ml4A1 THR 137 H 0.22 0.28 -0.11 -0.55 8.28 8.12 1ml4A1 THR 137 HA 0.02 0.14 0.40 -0.75 4.39 4.19 1ml4A1 THR 137 HB 0.04 0.07 -0.01 -0.04 4.32 4.37 1ml4A1 THR 137 HG23 0.36 0.04 -0.06 -0.04 1.22 1.52 1ml4A1 GLN 138 H -0.03 0.14 -0.38 -0.55 8.47 7.66 1ml4A1 GLN 138 HA -0.13 0.13 0.42 -0.75 4.36 4.03 1ml4A1 GLN 138 HB2 -1.32 -0.01 0.05 -0.04 2.15 0.84 1ml4A1 GLN 138 HB3 -0.45 0.10 0.12 -0.04 2.02 1.75 1ml4A1 GLN 138 HG2 -0.18 -0.06 -0.02 -0.04 2.40 2.10 1ml4A1 GLN 138 HG3 -0.03 0.00 -0.23 -0.04 2.39 2.09 1ml4A1 GLN 138 HE21 0.02 0.10 -0.02 -0.04 6.97 7.03 1ml4A1 GLN 138 HE22 0.07 -0.05 -0.07 -0.04 7.69 7.60 1ml4A1 THR 139 H -0.06 0.34 -0.05 -0.55 8.28 7.96 1ml4A1 THR 139 HA -0.05 0.04 0.36 -0.75 4.39 3.99 1ml4A1 THR 139 HB -0.03 0.12 0.08 -0.04 4.32 4.45 1ml4A1 THR 139 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 1ml4A1 LEU 140 H -0.04 0.46 -0.28 -0.55 8.37 7.97 1ml4A1 LEU 140 HA -0.01 0.03 0.33 -0.75 4.35 3.94 1ml4A1 LEU 140 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 1ml4A1 LEU 140 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 1ml4A1 LEU 140 HG -0.15 0.04 0.01 -0.04 1.64 1.50 1ml4A1 LEU 140 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.53 1ml4A1 LEU 140 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1ml4A1 LEU 141 H -0.03 0.39 -0.37 -0.55 8.37 7.81 1ml4A1 LEU 141 HA 0.00 0.11 0.59 -0.75 4.35 4.30 1ml4A1 LEU 141 HB2 -0.07 0.01 -0.09 -0.04 1.64 1.45 1ml4A1 LEU 141 HB3 -0.08 0.05 0.05 -0.04 1.64 1.61 1ml4A1 LEU 141 HG -0.02 0.10 0.12 -0.04 1.64 1.80 1ml4A1 LEU 141 HD13 0.04 0.03 -0.30 -0.04 0.93 0.66 1ml4A1 LEU 141 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1ml4A1 ASP 142 H 0.03 0.48 -0.18 -0.55 8.40 8.18 1ml4A1 ASP 142 HA 0.12 0.04 0.43 -0.75 4.63 4.46 1ml4A1 ASP 142 HB2 0.01 0.10 0.13 -0.04 2.71 2.90 1ml4A1 ASP 142 HB3 0.11 -0.05 -0.05 -0.04 2.70 2.66 1ml4A1 LEU 143 H 0.02 0.62 -0.10 -0.55 8.37 8.37 1ml4A1 LEU 143 HA -0.03 0.04 0.36 -0.75 4.35 3.96 1ml4A1 LEU 143 HB2 0.01 0.09 0.02 -0.04 1.64 1.71 1ml4A1 LEU 143 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.42 1ml4A1 LEU 143 HG -0.03 0.11 -0.02 -0.04 1.64 1.66 1ml4A1 LEU 143 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1ml4A1 LEU 143 HD23 -0.15 -0.00 -0.12 -0.04 0.89 0.58 1ml4A1 TYR 144 H 0.15 0.29 -0.43 -0.55 8.29 7.75 1ml4A1 TYR 144 HA -0.00 0.04 0.35 -0.75 4.56 4.19 1ml4A1 TYR 144 HB2 -0.02 0.08 0.12 -0.04 3.06 3.21 1ml4A1 TYR 144 HB3 -0.00 0.09 0.12 -0.04 2.98 3.15 1ml4A1 TYR 144 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 1ml4A1 TYR 144 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1ml4A1 THR 145 H 0.19 0.44 -0.33 -0.55 8.28 8.02 1ml4A1 THR 145 HA 0.12 0.04 0.31 -0.75 4.39 4.11 1ml4A1 THR 145 HB 0.12 0.11 0.11 -0.04 4.32 4.62 1ml4A1 THR 145 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.07 1ml4A1 ILE 146 H 0.07 0.48 -0.22 -0.55 8.25 8.03 1ml4A1 ILE 146 HA 0.21 0.03 0.35 -0.75 4.18 4.01 1ml4A1 ILE 146 HB 0.02 0.03 0.05 -0.04 1.89 1.95 1ml4A1 ILE 146 HG12 0.19 -0.05 -0.07 -0.04 1.49 1.51 1ml4A1 ILE 146 HG13 0.11 0.31 0.04 -0.04 1.21 1.62 1ml4A1 ILE 146 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 1ml4A1 ILE 146 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.66 1ml4A1 LYS 147 H -0.02 0.59 -0.21 -0.55 8.42 8.22 1ml4A1 LYS 147 HA 0.02 0.03 -0.04 -0.75 4.32 3.57 1ml4A1 LYS 147 HB2 -0.07 -0.04 -0.05 -0.04 1.87 1.67 1ml4A1 LYS 147 HB3 -0.13 0.08 -0.02 -0.04 1.79 1.68 1ml4A1 LYS 147 HG2 -0.07 0.09 -0.27 -0.04 1.46 1.16 1ml4A1 LYS 147 HG3 -0.01 -0.09 -0.19 -0.04 1.46 1.12 1ml4A1 LYS 147 HD2 -0.01 -0.08 -0.08 -0.04 1.69 1.49 1ml4A1 LYS 147 HD3 -0.05 0.01 -0.10 -0.04 1.68 1.49 1ml4A1 LYS 147 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 1ml4A1 LYS 147 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.97 1ml4A1 LYS 148 H -0.13 0.50 -0.37 -0.55 8.42 7.86 1ml4A1 LYS 148 HA -0.14 0.02 0.36 -0.75 4.32 3.81 1ml4A1 LYS 148 HB2 -0.38 0.04 0.06 -0.04 1.87 1.55 1ml4A1 LYS 148 HB3 -0.08 0.04 0.11 -0.04 1.79 1.82 1ml4A1 LYS 148 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 1ml4A1 LYS 148 HG3 -0.06 0.02 -0.17 -0.04 1.46 1.20 1ml4A1 LYS 148 HD2 -0.10 0.02 0.06 -0.04 1.69 1.63 1ml4A1 LYS 148 HD3 -0.18 -0.02 -0.01 -0.04 1.68 1.42 1ml4A1 LYS 148 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ml4A1 LYS 148 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1ml4A1 GLU 149 H -0.07 0.53 -0.20 -0.55 8.60 8.31 1ml4A1 GLU 149 HA -0.18 0.07 0.59 -0.75 4.29 4.01 1ml4A1 GLU 149 HB2 -0.19 0.15 0.15 -0.04 2.09 2.16 1ml4A1 GLU 149 HB3 -0.74 0.00 -0.07 -0.04 1.99 1.14 1ml4A1 GLU 149 HG2 -0.11 -0.05 -0.02 -0.04 2.34 2.11 1ml4A1 GLU 149 HG3 -0.18 -0.07 -0.03 -0.04 2.34 2.02 1ml4A1 PHE 150 H 0.04 0.75 0.04 -0.55 8.34 8.62 1ml4A1 PHE 150 HA -0.01 0.13 0.72 -0.75 4.62 4.71 1ml4A1 PHE 150 HB2 -0.01 0.19 0.09 -0.04 3.15 3.38 1ml4A1 PHE 150 HB3 -0.00 -0.04 0.18 -0.04 3.06 3.16 1ml4A1 PHE 150 HD2 0.00 0.02 0.03 -0.04 7.28 7.30 1ml4A1 PHE 150 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 1ml4A1 PHE 150 HZ 0.04 0.14 0.06 -0.04 7.32 7.51 1ml4A1 GLY 151 H -0.01 0.17 -0.80 -0.55 8.43 7.23 1ml4A1 GLY 151 HA2 -0.01 0.04 0.33 -0.51 4.01 3.85 1ml4A1 GLY 151 HA3 0.02 -0.04 0.32 -0.51 4.01 3.79 1ml4A1 ARG 152 H 0.11 0.53 -1.03 -0.55 8.46 7.51 1ml4A1 ARG 152 HA 0.03 0.07 0.72 -0.75 4.34 4.40 1ml4A1 ARG 152 HB2 0.05 0.10 -0.06 -0.04 1.90 1.95 1ml4A1 ARG 152 HB3 0.05 -0.18 0.01 -0.04 1.80 1.64 1ml4A1 ARG 152 HG2 0.03 0.01 -0.60 -0.04 1.67 1.06 1ml4A1 ARG 152 HG3 0.03 -0.07 -0.09 -0.04 1.67 1.51 1ml4A1 ARG 152 HD2 0.03 -0.04 0.26 -0.04 3.22 3.43 1ml4A1 ARG 152 HD3 0.02 0.06 0.05 -0.04 3.22 3.31 1ml4A1 ILE 153 H 0.05 0.07 0.09 -0.55 8.25 7.90 1ml4A1 ILE 153 HA -0.06 0.07 0.35 -0.75 4.18 3.79 1ml4A1 ILE 153 HB 0.24 -0.00 -0.02 -0.04 1.89 2.07 1ml4A1 ILE 153 HG12 0.10 0.04 0.18 -0.04 1.49 1.77 1ml4A1 ILE 153 HG13 0.15 -0.45 0.20 -0.04 1.21 1.07 1ml4A1 ILE 153 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1ml4A1 ILE 153 HD13 0.25 0.02 0.04 -0.04 0.88 1.16 1ml4A1 ASP 154 H 0.13 0.00 0.07 -0.55 8.40 8.06 1ml4A1 ASP 154 HA 0.09 0.08 0.37 -0.75 4.63 4.42 1ml4A1 ASP 154 HB2 0.07 0.02 0.06 -0.04 2.71 2.82 1ml4A1 ASP 154 HB3 0.06 0.05 0.23 -0.04 2.70 3.01 1ml4A1 GLY 155 H 0.03 0.61 0.34 -0.55 8.43 8.86 1ml4A1 GLY 155 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1ml4A1 GLY 155 HA3 0.00 0.07 0.52 -0.51 4.01 4.09 1ml4A1 LEU 156 H -0.02 0.11 -0.10 -0.55 8.37 7.81 1ml4A1 LEU 156 HA -0.12 0.23 0.96 -0.75 4.35 4.67 1ml4A1 LEU 156 HB2 -0.11 0.06 -0.01 -0.04 1.64 1.54 1ml4A1 LEU 156 HB3 -0.20 -0.12 -0.14 -0.04 1.64 1.14 1ml4A1 LEU 156 HG -0.47 -0.07 -0.07 -0.04 1.64 0.99 1ml4A1 LEU 156 HD13 -0.54 -0.00 -0.02 -0.04 0.93 0.33 1ml4A1 LEU 156 HD23 -0.09 0.18 -0.18 -0.04 0.89 0.76 1ml4A1 LYS 157 H -0.11 0.21 0.22 -0.55 8.42 8.19 1ml4A1 LYS 157 HA 0.08 0.20 0.98 -0.75 4.32 4.81 1ml4A1 LYS 157 HB2 -0.06 0.03 0.35 -0.04 1.87 2.15 1ml4A1 LYS 157 HB3 -0.04 -0.00 0.04 -0.04 1.79 1.76 1ml4A1 LYS 157 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1ml4A1 LYS 157 HG3 0.12 -0.03 0.04 -0.04 1.46 1.54 1ml4A1 LYS 157 HD2 -0.03 -0.22 -0.22 -0.04 1.69 1.19 1ml4A1 LYS 157 HD3 -0.02 0.08 0.01 -0.04 1.68 1.71 1ml4A1 LYS 157 HE2 0.02 -0.03 -0.29 -0.04 2.99 2.65 1ml4A1 LYS 157 HE3 0.01 0.07 -0.12 -0.04 2.99 2.90 1ml4A1 ILE 158 H 0.07 0.46 0.16 -0.55 8.25 8.39 1ml4A1 ILE 158 HA 0.00 0.12 1.02 -0.75 4.18 4.57 1ml4A1 ILE 158 HB 0.01 0.00 0.01 -0.04 1.89 1.87 1ml4A1 ILE 158 HG12 -0.05 0.01 -0.14 -0.04 1.49 1.27 1ml4A1 ILE 158 HG13 -0.05 -0.08 -0.41 -0.04 1.21 0.63 1ml4A1 ILE 158 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.61 1ml4A1 ILE 158 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 1ml4A1 GLY 159 H 0.04 0.83 0.39 -0.55 8.43 9.14 1ml4A1 GLY 159 HA2 0.12 0.26 1.18 -0.51 4.01 5.06 1ml4A1 GLY 159 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 1ml4A1 LEU 160 H 0.04 0.82 0.41 -0.55 8.37 9.10 1ml4A1 LEU 160 HA 0.09 0.20 0.97 -0.75 4.35 4.85 1ml4A1 LEU 160 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.71 1ml4A1 LEU 160 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 1ml4A1 LEU 160 HG -0.03 0.03 -0.19 -0.04 1.64 1.41 1ml4A1 LEU 160 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1ml4A1 LEU 160 HD23 -0.15 0.01 -0.18 -0.04 0.89 0.53 1ml4A1 LEU 161 H 0.02 0.63 0.23 -0.55 8.37 8.70 1ml4A1 LEU 161 HA -0.12 0.50 1.16 -0.75 4.35 5.13 1ml4A1 LEU 161 HB2 -0.05 -0.01 -0.12 -0.04 1.64 1.42 1ml4A1 LEU 161 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 1ml4A1 LEU 161 HG -0.47 -0.02 -0.24 -0.04 1.64 0.87 1ml4A1 LEU 161 HD13 -0.11 0.06 -0.04 -0.04 0.93 0.80 1ml4A1 LEU 161 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 1ml4A1 GLY 162 H -0.40 0.53 0.34 -0.55 8.43 8.35 1ml4A1 GLY 162 HA2 -1.74 0.02 0.31 -0.51 4.01 2.09 1ml4A1 GLY 162 HA3 -0.49 0.07 0.93 -0.51 4.01 4.01 1ml4A1 ASP 163 H 0.10 0.14 -0.06 -0.55 8.40 8.03 1ml4A1 ASP 163 HA 0.13 0.17 0.64 -0.75 4.63 4.81 1ml4A1 ASP 163 HB2 0.31 -0.03 0.04 -0.04 2.71 2.99 1ml4A1 ASP 163 HB3 0.18 0.11 0.21 -0.04 2.70 3.16 1ml4A1 LEU 164 H 0.01 0.69 0.12 -0.55 8.37 8.63 1ml4A1 LEU 164 HA 0.01 0.02 0.38 -0.75 4.35 4.02 1ml4A1 LEU 164 HB2 0.00 0.13 -0.20 -0.04 1.64 1.53 1ml4A1 LEU 164 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.49 1ml4A1 LEU 164 HG -0.04 0.19 -0.27 -0.04 1.64 1.47 1ml4A1 LEU 164 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.71 1ml4A1 LEU 164 HD23 -0.01 -0.03 -0.44 -0.04 0.89 0.37 1ml4A1 LYS 165 H -0.01 0.03 -0.27 -0.55 8.42 7.61 1ml4A1 LYS 165 HA -0.03 0.21 0.40 -0.75 4.32 4.16 1ml4A1 LYS 165 HB2 -0.17 0.11 -0.11 -0.04 1.87 1.66 1ml4A1 LYS 165 HB3 -0.34 -0.17 0.06 -0.04 1.79 1.31 1ml4A1 LYS 165 HG2 -1.28 -0.04 -0.33 -0.04 1.46 -0.23 1ml4A1 LYS 165 HG3 -0.36 0.00 -0.04 -0.04 1.46 1.02 1ml4A1 LYS 165 HD2 -0.23 0.13 0.03 -0.04 1.69 1.57 1ml4A1 LYS 165 HD3 -0.59 -0.04 0.01 -0.04 1.68 1.02 1ml4A1 LYS 165 HE2 -0.49 -0.03 -0.04 -0.04 2.99 2.38 1ml4A1 LYS 165 HE3 -0.25 -0.03 -0.02 -0.04 2.99 2.64 1ml4A1 TYR 166 H 0.00 -0.02 -0.13 -0.55 8.29 7.60 1ml4A1 TYR 166 HA 0.08 0.27 0.79 -0.75 4.56 4.95 1ml4A1 TYR 166 HB2 -0.03 -0.11 0.05 -0.04 3.06 2.92 1ml4A1 TYR 166 HB3 -0.03 -0.01 0.11 -0.04 2.98 3.01 1ml4A1 TYR 166 HD2 -0.24 -0.05 -0.03 -0.04 7.15 6.79 1ml4A1 TYR 166 HE2 -0.65 0.02 -0.07 -0.04 6.85 6.12 1ml4A1 GLY 167 H -0.01 0.19 -0.34 -0.55 8.43 7.73 1ml4A1 GLY 167 HA2 -0.01 0.00 0.48 -0.51 4.01 3.97 1ml4A1 GLY 167 HA3 -0.07 0.10 0.38 -0.51 4.01 3.90 1ml4A1 ARG 168 H -0.04 0.31 0.21 -0.55 8.46 8.40 1ml4A1 ARG 168 HA -0.16 0.36 0.17 -0.75 4.34 3.95 1ml4A1 ARG 168 HB2 0.11 -0.18 -0.67 -0.04 1.90 1.11 1ml4A1 ARG 168 HB3 0.08 0.04 -0.52 -0.04 1.80 1.35 1ml4A1 ARG 168 HG2 0.09 -0.01 0.04 -0.04 1.67 1.74 1ml4A1 ARG 168 HG3 0.21 -0.08 -0.24 -0.04 1.67 1.53 1ml4A1 ARG 168 HD2 -0.02 0.00 -0.12 -0.04 3.22 3.04 1ml4A1 ARG 168 HD3 0.04 0.33 -0.15 -0.04 3.22 3.40 1ml4A1 THR 169 H 0.03 0.09 -0.40 -0.55 8.28 7.45 1ml4A1 THR 169 HA 0.05 0.05 0.38 -0.75 4.39 4.11 1ml4A1 THR 169 HB 0.15 0.04 -0.04 -0.04 4.32 4.43 1ml4A1 THR 169 HG23 0.10 0.01 0.00 -0.04 1.22 1.29 1ml4A1 VAL 170 H -0.06 0.28 -0.17 -0.55 8.24 7.74 1ml4A1 VAL 170 HA -0.14 0.07 0.55 -0.75 4.13 3.85 1ml4A1 VAL 170 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 1ml4A1 VAL 170 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1ml4A1 VAL 170 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 1ml4A1 HIS 171 H -0.11 0.34 -0.27 -0.55 8.41 7.83 1ml4A1 HIS 171 HA -0.01 0.08 0.46 -0.75 4.63 4.41 1ml4A1 HIS 171 HB2 0.06 0.13 0.22 -0.04 3.26 3.63 1ml4A1 HIS 171 HB3 0.05 -0.09 0.06 -0.04 3.20 3.18 1ml4A1 HIS 171 HD2 -0.01 -0.12 -0.07 -0.04 6.97 6.73 1ml4A1 HIS 171 HE1 0.03 0.05 -0.07 -0.04 7.75 7.71 1ml4A1 SER 172 H 0.09 0.41 -0.13 -0.55 8.46 8.29 1ml4A1 SER 172 HA 0.08 0.03 0.49 -0.75 4.49 4.35 1ml4A1 SER 172 HB2 0.05 0.18 0.09 -0.04 3.95 4.23 1ml4A1 SER 172 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.85 1ml4A1 LEU 173 H -0.03 0.46 -0.10 -0.55 8.37 8.14 1ml4A1 LEU 173 HA -0.05 -0.00 0.33 -0.75 4.35 3.87 1ml4A1 LEU 173 HB2 -0.22 0.09 0.12 -0.04 1.64 1.59 1ml4A1 LEU 173 HB3 -0.23 -0.01 0.08 -0.04 1.64 1.45 1ml4A1 LEU 173 HG -0.20 0.04 -0.23 -0.04 1.64 1.21 1ml4A1 LEU 173 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.74 1ml4A1 LEU 173 HD23 -0.78 -0.00 -0.13 -0.04 0.89 -0.06 1ml4A1 ALA 174 H -0.03 0.49 -0.38 -0.55 8.40 7.93 1ml4A1 ALA 174 HA -0.04 0.05 0.35 -0.75 4.34 3.94 1ml4A1 ALA 174 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1ml4A1 GLU 175 H 0.02 0.27 -0.31 -0.55 8.60 8.03 1ml4A1 GLU 175 HA -0.02 0.07 0.35 -0.75 4.29 3.93 1ml4A1 GLU 175 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 1ml4A1 GLU 175 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 1ml4A1 GLU 175 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1ml4A1 GLU 175 HG3 0.03 0.56 0.21 -0.04 2.34 3.10 1ml4A1 ALA 176 H 0.08 0.48 -0.19 -0.55 8.40 8.22 1ml4A1 ALA 176 HA 0.39 0.09 0.39 -0.75 4.34 4.45 1ml4A1 ALA 176 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.49 1ml4A1 LEU 177 H 0.08 0.45 -0.25 -0.55 8.37 8.11 1ml4A1 LEU 177 HA 0.28 -0.04 0.27 -0.75 4.35 4.11 1ml4A1 LEU 177 HB2 0.02 0.18 0.05 -0.04 1.64 1.85 1ml4A1 LEU 177 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1ml4A1 LEU 177 HG -0.01 0.14 0.03 -0.04 1.64 1.76 1ml4A1 LEU 177 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.68 1ml4A1 LEU 177 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1ml4A1 THR 178 H 0.01 0.27 -0.97 -0.55 8.28 7.04 1ml4A1 THR 178 HA -0.09 0.05 0.33 -0.75 4.39 3.92 1ml4A1 THR 178 HB -0.19 0.05 0.12 -0.04 4.32 4.25 1ml4A1 THR 178 HG23 -0.94 -0.01 -0.03 -0.04 1.22 0.19 1ml4A1 PHE 179 H 0.15 0.44 -0.22 -0.55 8.34 8.15 1ml4A1 PHE 179 HA -0.12 0.10 0.52 -0.75 4.62 4.37 1ml4A1 PHE 179 HB2 -0.43 0.03 -0.00 -0.04 3.15 2.71 1ml4A1 PHE 179 HB3 -0.30 -0.12 0.15 -0.04 3.06 2.75 1ml4A1 PHE 179 HD2 0.03 0.23 0.10 -0.04 7.28 7.61 1ml4A1 PHE 179 HE2 0.05 -0.04 0.03 -0.04 7.38 7.39 1ml4A1 PHE 179 HZ 0.07 0.22 0.12 -0.04 7.32 7.68 1ml4A1 TYR 180 H 0.21 0.63 -0.40 -0.55 8.29 8.17 1ml4A1 TYR 180 HA 0.06 0.13 1.04 -0.75 4.56 5.05 1ml4A1 TYR 180 HB2 0.04 0.06 -0.05 -0.04 3.06 3.08 1ml4A1 TYR 180 HB3 0.04 -0.06 -0.16 -0.04 2.98 2.75 1ml4A1 TYR 180 HD2 0.10 -0.01 -0.10 -0.04 7.15 7.09 1ml4A1 TYR 180 HE2 0.08 -0.00 -0.10 -0.04 6.85 6.79 1ml4A1 ASP 181 H 0.11 0.07 0.12 -0.55 8.40 8.16 1ml4A1 ASP 181 HA 0.03 0.19 0.60 -0.75 4.63 4.70 1ml4A1 ASP 181 HB2 0.03 0.07 0.14 -0.04 2.71 2.90 1ml4A1 ASP 181 HB3 0.05 -0.12 0.29 -0.04 2.70 2.88 1ml4A1 VAL 182 H 0.04 0.48 0.30 -0.55 8.24 8.51 1ml4A1 VAL 182 HA 0.02 0.15 0.86 -0.75 4.13 4.41 1ml4A1 VAL 182 HB 0.01 0.04 -0.00 -0.04 2.12 2.13 1ml4A1 VAL 182 HG13 0.03 -0.12 -0.31 -0.04 0.97 0.52 1ml4A1 VAL 182 HG23 0.04 0.04 -0.16 -0.04 0.95 0.83 1ml4A1 GLU 183 H 0.04 0.46 0.33 -0.55 8.60 8.88 1ml4A1 GLU 183 HA -0.04 0.20 0.98 -0.75 4.29 4.67 1ml4A1 GLU 183 HB2 0.18 -0.05 0.22 -0.04 2.09 2.40 1ml4A1 GLU 183 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 1ml4A1 GLU 183 HG2 -0.00 0.01 0.04 -0.04 2.34 2.34 1ml4A1 GLU 183 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.25 1ml4A1 LEU 184 H -0.11 0.44 0.23 -0.55 8.37 8.38 1ml4A1 LEU 184 HA 0.04 0.25 0.91 -0.75 4.35 4.81 1ml4A1 LEU 184 HB2 -0.04 0.04 -0.03 -0.04 1.64 1.57 1ml4A1 LEU 184 HB3 -0.09 -0.03 0.06 -0.04 1.64 1.54 1ml4A1 LEU 184 HG -0.03 -0.05 -0.23 -0.04 1.64 1.29 1ml4A1 LEU 184 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 1ml4A1 LEU 184 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1ml4A1 TYR 185 H 0.17 0.73 0.46 -0.55 8.29 9.09 1ml4A1 TYR 185 HA -0.02 0.21 1.02 -0.75 4.56 5.01 1ml4A1 TYR 185 HB2 -0.02 -0.04 0.13 -0.04 3.06 3.10 1ml4A1 TYR 185 HB3 -0.02 -0.06 -0.03 -0.04 2.98 2.83 1ml4A1 TYR 185 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.98 1ml4A1 TYR 185 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 1ml4A1 LEU 186 H -0.01 0.64 0.22 -0.55 8.37 8.67 1ml4A1 LEU 186 HA 0.01 0.21 0.99 -0.75 4.35 4.80 1ml4A1 LEU 186 HB2 -0.03 -0.00 0.14 -0.04 1.64 1.71 1ml4A1 LEU 186 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1ml4A1 LEU 186 HG -0.02 -0.02 -0.06 -0.04 1.64 1.49 1ml4A1 LEU 186 HD13 -0.03 0.01 -0.33 -0.04 0.93 0.54 1ml4A1 LEU 186 HD23 -0.06 0.00 -0.14 -0.04 0.89 0.66 1ml4A1 ILE 187 H 0.00 0.57 0.21 -0.55 8.25 8.47 1ml4A1 ILE 187 HA 0.00 0.30 0.87 -0.75 4.18 4.60 1ml4A1 ILE 187 HB -0.04 -0.09 0.04 -0.04 1.89 1.77 1ml4A1 ILE 187 HG12 0.02 -0.02 -0.18 -0.04 1.49 1.27 1ml4A1 ILE 187 HG13 0.06 -0.05 -0.38 -0.04 1.21 0.80 1ml4A1 ILE 187 HG23 -0.01 -0.04 -0.40 -0.04 0.93 0.45 1ml4A1 ILE 187 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 1ml4A1 SER 188 H -0.02 0.73 0.40 -0.55 8.46 9.02 1ml4A1 SER 188 HA -0.10 -0.04 0.57 -0.75 4.49 4.17 1ml4A1 SER 188 HB2 -0.05 0.14 0.22 -0.04 3.95 4.22 1ml4A1 SER 188 HB3 -0.08 0.04 -0.26 -0.04 3.93 3.59 1ml4A1 PRO 189 HA 0.04 0.09 0.53 -0.51 4.44 4.59 1ml4A1 PRO 189 HB2 0.09 -0.13 0.08 -0.04 2.28 2.28 1ml4A1 PRO 189 HB3 0.07 0.08 0.19 -0.04 2.02 2.32 1ml4A1 PRO 189 HG2 0.18 0.05 0.12 -0.04 2.03 2.33 1ml4A1 PRO 189 HG3 0.11 0.19 0.17 -0.04 2.03 2.46 1ml4A1 PRO 189 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1ml4A1 PRO 189 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1ml4A1 GLU 190 H 0.03 0.17 0.20 -0.55 8.60 8.46 1ml4A1 GLU 190 HA 0.01 0.17 0.39 -0.75 4.29 4.11 1ml4A1 GLU 190 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 1ml4A1 GLU 190 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1ml4A1 GLU 190 HG2 0.01 0.01 0.07 -0.04 2.34 2.38 1ml4A1 GLU 190 HG3 0.00 0.03 0.07 -0.04 2.34 2.41 1ml4A1 LEU 191 H 0.05 0.03 -0.33 -0.55 8.37 7.56 1ml4A1 LEU 191 HA 0.03 0.16 0.56 -0.75 4.35 4.35 1ml4A1 LEU 191 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 1ml4A1 LEU 191 HB3 0.12 0.02 0.03 -0.04 1.64 1.76 1ml4A1 LEU 191 HG 0.05 -0.05 -0.03 -0.04 1.64 1.56 1ml4A1 LEU 191 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 1ml4A1 LEU 191 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1ml4A1 LEU 192 H 0.04 0.37 -0.49 -0.55 8.37 7.74 1ml4A1 LEU 192 HA -0.02 0.20 0.87 -0.75 4.35 4.65 1ml4A1 LEU 192 HB2 0.08 0.13 0.12 -0.04 1.64 1.94 1ml4A1 LEU 192 HB3 0.09 -0.28 0.26 -0.04 1.64 1.67 1ml4A1 LEU 192 HG 0.19 -0.04 -0.26 -0.04 1.64 1.48 1ml4A1 LEU 192 HD13 0.32 -0.02 -0.05 -0.04 0.93 1.14 1ml4A1 LEU 192 HD23 0.29 0.06 -0.09 -0.04 0.89 1.10 1ml4A1 ARG 193 H -0.01 0.21 -0.37 -0.55 8.46 7.73 1ml4A1 ARG 193 HA -0.02 0.08 0.34 -0.75 4.34 3.98 1ml4A1 ARG 193 HB2 -0.03 0.09 -0.14 -0.04 1.90 1.78 1ml4A1 ARG 193 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.75 1ml4A1 ARG 193 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 1ml4A1 ARG 193 HG3 -0.01 -0.09 -0.10 -0.04 1.67 1.43 1ml4A1 ARG 193 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1ml4A1 ARG 193 HD3 -0.01 0.07 0.07 -0.04 3.22 3.31 1ml4A1 MET 194 H -0.02 0.09 0.01 -0.55 8.47 8.00 1ml4A1 MET 194 HA 0.02 0.25 0.18 -0.75 4.52 4.21 1ml4A1 MET 194 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 1ml4A1 MET 194 HB3 -0.04 -0.04 -0.02 -0.04 2.03 1.89 1ml4A1 MET 194 HG2 -0.05 -0.02 -0.13 -0.04 2.63 2.39 1ml4A1 MET 194 HG3 -0.08 0.04 -0.21 -0.04 2.56 2.26 1ml4A1 MET 194 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 1ml4A1 PRO 195 HA -0.05 0.04 0.40 -0.51 4.44 4.32 1ml4A1 PRO 195 HB2 -0.10 -0.15 0.14 -0.04 2.28 2.13 1ml4A1 PRO 195 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1ml4A1 PRO 195 HG2 -0.60 0.05 0.12 -0.04 2.03 1.55 1ml4A1 PRO 195 HG3 -0.21 0.13 0.15 -0.04 2.03 2.06 1ml4A1 PRO 195 HD2 -0.13 0.02 0.16 -0.04 3.68 3.69 1ml4A1 PRO 195 HD3 -0.01 0.42 0.20 -0.04 3.65 4.22 1ml4A1 ARG 196 H -0.03 0.18 0.18 -0.55 8.46 8.23 1ml4A1 ARG 196 HA -0.05 0.11 0.31 -0.75 4.34 3.95 1ml4A1 ARG 196 HB2 -0.00 -0.07 0.14 -0.04 1.90 1.93 1ml4A1 ARG 196 HB3 -0.02 0.04 0.02 -0.04 1.80 1.81 1ml4A1 ARG 196 HG2 -0.03 0.05 0.06 -0.04 1.67 1.71 1ml4A1 ARG 196 HG3 -0.02 0.01 0.11 -0.04 1.67 1.73 1ml4A1 ARG 196 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 1ml4A1 ARG 196 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1ml4A1 HIS 197 H 0.10 0.08 -0.21 -0.55 8.41 7.83 1ml4A1 HIS 197 HA -0.04 0.07 0.32 -0.75 4.63 4.22 1ml4A1 HIS 197 HB2 -0.04 0.05 0.06 -0.04 3.26 3.29 1ml4A1 HIS 197 HB3 -0.05 -0.02 0.08 -0.04 3.20 3.17 1ml4A1 HIS 197 HD2 -0.04 0.02 -0.17 -0.04 6.97 6.73 1ml4A1 HIS 197 HE1 -0.13 0.04 0.01 -0.04 7.75 7.62 1ml4A1 ILE 198 H -0.84 0.21 -0.23 -0.55 8.25 6.84 1ml4A1 ILE 198 HA -0.56 0.03 0.42 -0.75 4.18 3.32 1ml4A1 ILE 198 HB -0.66 -0.06 0.08 -0.04 1.89 1.22 1ml4A1 ILE 198 HG12 -0.17 -0.03 0.01 -0.04 1.49 1.25 1ml4A1 ILE 198 HG13 -0.10 0.06 0.03 -0.04 1.21 1.15 1ml4A1 ILE 198 HG23 -0.23 0.05 0.03 -0.04 0.93 0.75 1ml4A1 ILE 198 HD13 -0.11 -0.01 -0.41 -0.04 0.88 0.31 1ml4A1 VAL 199 H -0.19 0.42 -0.17 -0.55 8.24 7.76 1ml4A1 VAL 199 HA -0.11 0.03 0.30 -0.75 4.13 3.60 1ml4A1 VAL 199 HB -0.08 0.01 -0.03 -0.04 2.12 1.98 1ml4A1 VAL 199 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.71 1ml4A1 VAL 199 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.83 1ml4A1 GLU 200 H -0.11 0.60 -0.28 -0.55 8.60 8.26 1ml4A1 GLU 200 HA -0.05 0.02 0.39 -0.75 4.29 3.90 1ml4A1 GLU 200 HB2 -0.05 0.16 0.22 -0.04 2.09 2.39 1ml4A1 GLU 200 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1ml4A1 GLU 200 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.21 1ml4A1 GLU 200 HG3 -0.04 0.35 -0.14 -0.04 2.34 2.47 1ml4A1 GLU 201 H -0.10 0.70 0.08 -0.55 8.60 8.74 1ml4A1 GLU 201 HA -0.04 0.00 0.40 -0.75 4.29 3.89 1ml4A1 GLU 201 HB2 -0.09 0.16 0.22 -0.04 2.09 2.34 1ml4A1 GLU 201 HB3 -0.07 0.03 0.00 -0.04 1.99 1.90 1ml4A1 GLU 201 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1ml4A1 GLU 201 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 1ml4A1 LEU 202 H -0.10 0.56 -0.19 -0.55 8.37 8.10 1ml4A1 LEU 202 HA -0.09 0.06 0.40 -0.75 4.35 3.97 1ml4A1 LEU 202 HB2 -0.09 0.09 0.07 -0.04 1.64 1.67 1ml4A1 LEU 202 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.48 1ml4A1 LEU 202 HG -0.09 -0.04 -0.06 -0.04 1.64 1.41 1ml4A1 LEU 202 HD13 -0.07 -0.04 -0.22 -0.04 0.93 0.56 1ml4A1 LEU 202 HD23 -0.07 0.05 -0.03 -0.04 0.89 0.79 1ml4A1 ARG 203 H -0.07 0.49 -0.32 -0.55 8.46 8.01 1ml4A1 ARG 203 HA -0.06 -0.04 0.91 -0.75 4.34 4.39 1ml4A1 ARG 203 HB2 -0.05 0.14 0.21 -0.04 1.90 2.16 1ml4A1 ARG 203 HB3 -0.05 -0.08 0.15 -0.04 1.80 1.79 1ml4A1 ARG 203 HG2 -0.07 0.35 0.20 -0.04 1.67 2.11 1ml4A1 ARG 203 HG3 -0.07 0.04 0.08 -0.04 1.67 1.68 1ml4A1 ARG 203 HD2 -0.05 -0.07 0.10 -0.04 3.22 3.16 1ml4A1 ARG 203 HD3 -0.07 0.01 0.19 -0.04 3.22 3.31 1ml4A1 GLU 204 H -0.05 0.32 -0.11 -0.55 8.60 8.21 1ml4A1 GLU 204 HA -0.03 0.02 0.51 -0.75 4.29 4.03 1ml4A1 GLU 204 HB2 -0.04 0.16 0.20 -0.04 2.09 2.37 1ml4A1 GLU 204 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 1ml4A1 GLU 204 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1ml4A1 GLU 204 HG3 -0.04 0.36 -0.39 -0.04 2.34 2.23 1ml4A1 LYS 205 H -0.06 0.13 -0.55 -0.55 8.42 7.39 1ml4A1 LYS 205 HA -0.05 0.16 0.87 -0.75 4.32 4.55 1ml4A1 LYS 205 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.72 1ml4A1 LYS 205 HB3 -0.09 0.08 0.00 -0.04 1.79 1.74 1ml4A1 LYS 205 HG2 -0.07 0.02 0.17 -0.04 1.46 1.53 1ml4A1 LYS 205 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 1ml4A1 LYS 205 HD2 -0.17 -0.07 -0.02 -0.04 1.69 1.39 1ml4A1 LYS 205 HD3 -0.15 0.12 -0.00 -0.04 1.68 1.61 1ml4A1 LYS 205 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 1ml4A1 LYS 205 HE3 -0.09 -0.07 0.00 -0.04 2.99 2.79 1ml4A1 GLY 206 H -0.05 0.05 -0.36 -0.55 8.43 7.53 1ml4A1 GLY 206 HA2 -0.04 0.02 0.26 -0.51 4.01 3.74 1ml4A1 GLY 206 HA3 -0.04 0.13 0.69 -0.51 4.01 4.29 1ml4A1 MET 207 H -0.06 0.32 0.34 -0.55 8.47 8.53 1ml4A1 MET 207 HA -0.04 0.18 1.01 -0.75 4.52 4.92 1ml4A1 MET 207 HB2 -0.05 0.07 0.02 -0.04 2.15 2.14 1ml4A1 MET 207 HB3 -0.06 0.01 0.02 -0.04 2.03 1.95 1ml4A1 MET 207 HG2 -0.07 -0.08 -0.44 -0.04 2.63 2.00 1ml4A1 MET 207 HG3 -0.04 0.16 0.10 -0.04 2.56 2.74 1ml4A1 MET 207 HE3 -0.06 -0.04 -0.12 -0.04 2.10 1.83 1ml4A1 LYS 208 H -0.05 0.22 0.19 -0.55 8.42 8.22 1ml4A1 LYS 208 HA -0.08 0.04 0.47 -0.75 4.32 4.00 1ml4A1 LYS 208 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1ml4A1 LYS 208 HB3 -0.08 -0.03 0.28 -0.04 1.79 1.91 1ml4A1 LYS 208 HG2 -0.17 -0.01 -0.17 -0.04 1.46 1.06 1ml4A1 LYS 208 HG3 -0.08 0.01 -0.01 -0.04 1.46 1.34 1ml4A1 LYS 208 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1ml4A1 LYS 208 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1ml4A1 LYS 208 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1ml4A1 LYS 208 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1ml4A1 VAL 209 H -0.11 0.25 0.28 -0.55 8.24 8.12 1ml4A1 VAL 209 HA -0.20 0.35 1.06 -0.75 4.13 4.58 1ml4A1 VAL 209 HB -0.09 -0.01 0.15 -0.04 2.12 2.12 1ml4A1 VAL 209 HG13 -0.10 -0.04 -0.18 -0.04 0.97 0.61 1ml4A1 VAL 209 HG23 -0.09 0.12 -0.22 -0.04 0.95 0.73 1ml4A1 VAL 210 H -0.35 0.56 0.27 -0.55 8.24 8.17 1ml4A1 VAL 210 HA -0.11 0.19 1.09 -0.75 4.13 4.55 1ml4A1 VAL 210 HB -0.14 0.03 -0.05 -0.04 2.12 1.92 1ml4A1 VAL 210 HG13 -0.54 0.00 0.03 -0.04 0.97 0.42 1ml4A1 VAL 210 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.64 1ml4A1 GLU 211 H -0.05 0.21 0.16 -0.55 8.60 8.37 1ml4A1 GLU 211 HA -0.02 0.25 0.95 -0.75 4.29 4.72 1ml4A1 GLU 211 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.18 1ml4A1 GLU 211 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1ml4A1 GLU 211 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.20 1ml4A1 GLU 211 HG3 -0.05 0.03 -0.08 -0.04 2.34 2.20 1ml4A1 THR 212 H 0.01 0.56 0.27 -0.55 8.28 8.58 1ml4A1 THR 212 HA 0.01 0.19 0.92 -0.75 4.39 4.77 1ml4A1 THR 212 HB 0.05 0.07 -0.16 -0.04 4.32 4.23 1ml4A1 THR 212 HG23 0.06 -0.00 -0.25 -0.04 1.22 0.99 1ml4A1 THR 213 H 0.01 0.07 0.19 -0.55 8.28 8.01 1ml4A1 THR 213 HA 0.01 0.31 0.83 -0.75 4.39 4.78 1ml4A1 THR 213 HB 0.02 -0.02 0.04 -0.04 4.32 4.33 1ml4A1 THR 213 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1ml4A1 THR 214 H 0.02 0.06 0.12 -0.55 8.28 7.93 1ml4A1 THR 214 HA 0.02 0.18 0.86 -0.75 4.39 4.69 1ml4A1 THR 214 HB 0.01 -0.09 -0.01 -0.04 4.32 4.19 1ml4A1 THR 214 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 1ml4A1 LEU 215 H 0.02 0.23 0.14 -0.55 8.37 8.21 1ml4A1 LEU 215 HA 0.00 0.14 0.37 -0.75 4.35 4.11 1ml4A1 LEU 215 HB2 0.01 0.06 0.05 -0.04 1.64 1.73 1ml4A1 LEU 215 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1ml4A1 LEU 215 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 1ml4A1 LEU 215 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1ml4A1 LEU 215 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1ml4A1 GLU 216 H 0.01 0.11 -0.03 -0.55 8.60 8.13 1ml4A1 GLU 216 HA -0.01 0.10 0.38 -0.75 4.29 4.00 1ml4A1 GLU 216 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 1ml4A1 GLU 216 HB3 -0.00 0.10 0.08 -0.04 1.99 2.13 1ml4A1 GLU 216 HG2 0.01 -0.11 0.10 -0.04 2.34 2.29 1ml4A1 GLU 216 HG3 0.00 0.07 0.03 -0.04 2.34 2.41 1ml4A1 ASP 217 H 0.00 0.09 -0.72 -0.55 8.40 7.22 1ml4A1 ASP 217 HA -0.00 0.08 0.37 -0.75 4.63 4.32 1ml4A1 ASP 217 HB2 0.02 0.28 0.07 -0.04 2.71 3.04 1ml4A1 ASP 217 HB3 0.02 0.04 -0.08 -0.04 2.70 2.64 1ml4A1 VAL 218 H -0.03 0.30 -0.19 -0.55 8.24 7.77 1ml4A1 VAL 218 HA -0.14 0.22 0.83 -0.75 4.13 4.29 1ml4A1 VAL 218 HB -0.07 0.01 -0.03 -0.04 2.12 1.99 1ml4A1 VAL 218 HG13 -0.71 0.00 -0.12 -0.04 0.97 0.11 1ml4A1 VAL 218 HG23 0.14 -0.01 -0.19 -0.04 0.95 0.85 1ml4A1 ILE 219 H -0.05 0.35 0.05 -0.55 8.25 8.05 1ml4A1 ILE 219 HA -0.07 -0.02 0.28 -0.75 4.18 3.62 1ml4A1 ILE 219 HB -0.03 -0.09 0.06 -0.04 1.89 1.79 1ml4A1 ILE 219 HG12 -0.03 -0.06 -0.11 -0.04 1.49 1.25 1ml4A1 ILE 219 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.97 1ml4A1 ILE 219 HG23 -0.04 0.02 -0.30 -0.04 0.93 0.58 1ml4A1 ILE 219 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 1ml4A1 GLY 220 H -0.05 0.11 -0.23 -0.55 8.43 7.71 1ml4A1 GLY 220 HA2 -0.03 0.23 0.45 -0.51 4.01 4.14 1ml4A1 GLY 220 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.73 1ml4A1 LYS 221 H -0.13 0.33 -0.27 -0.55 8.42 7.80 1ml4A1 LYS 221 HA -0.06 0.21 0.96 -0.75 4.32 4.67 1ml4A1 LYS 221 HB2 -0.19 0.02 0.03 -0.04 1.87 1.69 1ml4A1 LYS 221 HB3 -0.09 -0.03 0.13 -0.04 1.79 1.76 1ml4A1 LYS 221 HG2 -0.04 0.04 -0.08 -0.04 1.46 1.34 1ml4A1 LYS 221 HG3 -0.06 -0.05 -0.14 -0.04 1.46 1.17 1ml4A1 LYS 221 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 1ml4A1 LYS 221 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 1ml4A1 LYS 221 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ml4A1 LYS 221 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1ml4A1 LEU 222 H -0.12 0.38 -0.09 -0.55 8.37 8.00 1ml4A1 LEU 222 HA -0.13 0.05 0.56 -0.75 4.35 4.07 1ml4A1 LEU 222 HB2 -0.07 0.06 0.01 -0.04 1.64 1.60 1ml4A1 LEU 222 HB3 -0.06 0.02 -0.13 -0.04 1.64 1.44 1ml4A1 LEU 222 HG -0.21 0.26 -0.16 -0.04 1.64 1.49 1ml4A1 LEU 222 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 1ml4A1 LEU 222 HD23 -0.24 -0.02 -0.24 -0.04 0.89 0.34 1ml4A1 ASP 223 H -0.09 0.61 0.46 -0.55 8.40 8.83 1ml4A1 ASP 223 HA -0.02 0.12 0.68 -0.75 4.63 4.65 1ml4A1 ASP 223 HB2 -0.32 -0.04 0.21 -0.04 2.71 2.51 1ml4A1 ASP 223 HB3 -0.62 0.07 0.07 -0.04 2.70 2.18 1ml4A1 VAL 224 H -0.07 0.37 0.38 -0.55 8.24 8.38 1ml4A1 VAL 224 HA 0.16 0.41 1.13 -0.75 4.13 5.08 1ml4A1 VAL 224 HB 0.00 -0.13 0.13 -0.04 2.12 2.08 1ml4A1 VAL 224 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1ml4A1 VAL 224 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1ml4A1 LEU 225 H 0.12 0.79 0.33 -0.55 8.37 9.06 1ml4A1 LEU 225 HA 0.06 0.21 0.99 -0.75 4.35 4.85 1ml4A1 LEU 225 HB2 0.02 0.06 -0.10 -0.04 1.64 1.57 1ml4A1 LEU 225 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 1ml4A1 LEU 225 HG 0.03 -0.07 -0.29 -0.04 1.64 1.27 1ml4A1 LEU 225 HD13 0.02 0.04 -0.09 -0.04 0.93 0.86 1ml4A1 LEU 225 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1ml4A1 TYR 226 H 0.16 0.83 0.25 -0.55 8.29 8.98 1ml4A1 TYR 226 HA 0.02 0.05 0.77 -0.75 4.56 4.64 1ml4A1 TYR 226 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 1ml4A1 TYR 226 HB3 -0.02 -0.00 0.17 -0.04 2.98 3.09 1ml4A1 TYR 226 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.88 1ml4A1 TYR 226 HE2 -0.03 -0.05 -0.17 -0.04 6.85 6.56 1ml4A1 VAL 227 H -0.16 0.69 0.28 -0.55 8.24 8.50 1ml4A1 VAL 227 HA -0.07 0.11 0.71 -0.75 4.13 4.13 1ml4A1 VAL 227 HB -0.06 -0.00 0.08 -0.04 2.12 2.09 1ml4A1 VAL 227 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1ml4A1 VAL 227 HG23 0.01 0.02 -0.07 -0.04 0.95 0.88 1ml4A1 THR 228 H -0.07 0.33 0.28 -0.55 8.28 8.26 1ml4A1 THR 228 HA -0.48 0.16 0.94 -0.75 4.39 4.25 1ml4A1 THR 228 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 1ml4A1 THR 228 HG23 0.05 0.05 -0.24 -0.04 1.22 1.05 1ml4A1 ARG 229 H 0.03 0.20 0.16 -0.55 8.46 8.29 1ml4A1 ARG 229 HA 0.18 0.06 0.86 -0.75 4.34 4.69 1ml4A1 ARG 229 HB2 0.22 0.14 0.09 -0.04 1.90 2.32 1ml4A1 ARG 229 HB3 0.14 0.02 0.04 -0.04 1.80 1.96 1ml4A1 ARG 229 HG2 0.11 0.11 -0.33 -0.04 1.67 1.52 1ml4A1 ARG 229 HG3 0.09 -0.18 0.07 -0.04 1.67 1.61 1ml4A1 ARG 229 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.10 1ml4A1 ARG 229 HD3 0.08 0.20 -0.15 -0.04 3.22 3.30 1ml4A1 ILE 230 H 0.15 0.11 0.18 -0.55 8.25 8.15 1ml4A1 ILE 230 HA 0.33 0.05 0.56 -0.75 4.18 4.37 1ml4A1 ILE 230 HB 0.23 -0.04 0.20 -0.04 1.89 2.25 1ml4A1 ILE 230 HG12 0.40 0.03 -0.01 -0.04 1.49 1.87 1ml4A1 ILE 230 HG13 0.10 -0.07 0.11 -0.04 1.21 1.32 1ml4A1 ILE 230 HG23 0.41 0.02 -0.14 -0.04 0.93 1.18 1ml4A1 ILE 230 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1ml4A1 GLN 231 H 0.32 0.17 0.16 -0.55 8.47 8.57 1ml4A1 GLN 231 HA 0.12 0.09 0.34 -0.75 4.36 4.16 1ml4A1 GLN 231 HB2 0.10 -0.02 0.15 -0.04 2.15 2.34 1ml4A1 GLN 231 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 1ml4A1 GLN 231 HG2 0.19 0.03 0.09 -0.04 2.40 2.68 1ml4A1 GLN 231 HG3 0.16 0.07 -0.31 -0.04 2.39 2.27 1ml4A1 GLN 231 HE21 0.11 -0.02 -0.06 -0.04 6.97 6.96 1ml4A1 GLN 231 HE22 0.14 0.46 -0.06 -0.04 7.69 8.19 1ml4A1 LYS 232 H 0.01 0.66 0.22 -0.55 8.42 8.75 1ml4A1 LYS 232 HA -0.23 0.01 0.26 -0.75 4.32 3.61 1ml4A1 LYS 232 HB2 -0.64 0.05 0.14 -0.04 1.87 1.38 1ml4A1 LYS 232 HB3 -0.26 -0.01 0.11 -0.04 1.79 1.58 1ml4A1 LYS 232 HG2 -0.38 0.04 -0.18 -0.04 1.46 0.89 1ml4A1 LYS 232 HG3 -1.42 -0.04 0.03 -0.04 1.46 -0.01 1ml4A1 LYS 232 HD2 -0.80 -0.01 0.01 -0.04 1.69 0.85 1ml4A1 LYS 232 HD3 -0.31 0.01 -0.01 -0.04 1.68 1.33 1ml4A1 LYS 232 HE2 -0.18 0.02 -0.04 -0.04 2.99 2.74 1ml4A1 LYS 232 HE3 -0.25 -0.03 -0.01 -0.04 2.99 2.66 1ml4A1 GLU 233 H -0.03 0.05 -0.29 -0.55 8.60 7.79 1ml4A1 GLU 233 HA -0.03 0.12 0.38 -0.75 4.29 4.01 1ml4A1 GLU 233 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1ml4A1 GLU 233 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1ml4A1 GLU 233 HG2 -0.01 0.08 -0.28 -0.04 2.34 2.09 1ml4A1 GLU 233 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1ml4A1 ARG 234 H -0.04 0.63 -0.31 -0.55 8.46 8.19 1ml4A1 ARG 234 HA -0.14 0.17 0.80 -0.75 4.34 4.42 1ml4A1 ARG 234 HB2 -0.87 -0.00 -0.00 -0.04 1.90 0.98 1ml4A1 ARG 234 HB3 -0.39 -0.04 0.09 -0.04 1.80 1.41 1ml4A1 ARG 234 HG2 -0.06 -0.10 -0.08 -0.04 1.67 1.39 1ml4A1 ARG 234 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1ml4A1 ARG 234 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.02 1ml4A1 ARG 234 HD3 -0.04 0.09 -0.17 -0.04 3.22 3.06 1ml4A1 PHE 235 H 0.14 0.22 -0.10 -0.55 8.34 8.05 1ml4A1 PHE 235 HA -0.23 0.08 0.44 -0.75 4.62 4.15 1ml4A1 PHE 235 HB2 -0.03 0.13 0.06 -0.04 3.15 3.27 1ml4A1 PHE 235 HB3 0.04 -0.07 0.00 -0.04 3.06 3.00 1ml4A1 PHE 235 HD2 0.01 0.05 -0.20 -0.04 7.28 7.11 1ml4A1 PHE 235 HE2 0.20 -0.07 -0.28 -0.04 7.38 7.19 1ml4A1 PHE 235 HZ 0.31 -0.06 -0.10 -0.04 7.32 7.43 1ml4A1 PRO 236 HA 0.04 0.11 0.42 -0.51 4.44 4.50 1ml4A1 PRO 236 HB2 0.10 -0.08 0.05 -0.04 2.28 2.32 1ml4A1 PRO 236 HB3 0.07 0.05 0.10 -0.04 2.02 2.19 1ml4A1 PRO 236 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1ml4A1 PRO 236 HG3 0.08 0.09 0.11 -0.04 2.03 2.28 1ml4A1 PRO 236 HD2 0.27 0.00 0.19 -0.04 3.68 4.10 1ml4A1 PRO 236 HD3 0.05 0.15 0.23 -0.04 3.65 4.05 1ml4A1 ASP 237 H 0.15 0.20 -0.12 -0.55 8.40 8.08 1ml4A1 ASP 237 HA 0.06 0.22 0.40 -0.75 4.63 4.55 1ml4A1 ASP 237 HB2 0.05 -0.08 0.17 -0.04 2.71 2.81 1ml4A1 ASP 237 HB3 0.05 0.26 -0.02 -0.04 2.70 2.95 1ml4A1 GLU 238 H 0.05 0.24 0.14 -0.55 8.60 8.48 1ml4A1 GLU 238 HA 0.09 0.13 0.44 -0.75 4.29 4.20 1ml4A1 GLU 238 HB2 0.07 0.06 0.10 -0.04 2.09 2.27 1ml4A1 GLU 238 HB3 0.04 0.05 0.16 -0.04 1.99 2.20 1ml4A1 GLU 238 HG2 0.05 -0.04 -0.36 -0.04 2.34 1.96 1ml4A1 GLU 238 HG3 0.04 0.07 -0.03 -0.04 2.34 2.38 1ml4A1 GLN 239 H 0.05 0.13 -0.12 -0.55 8.47 7.98 1ml4A1 GLN 239 HA 0.01 0.10 0.39 -0.75 4.36 4.10 1ml4A1 GLN 239 HB2 0.04 -0.02 0.02 -0.04 2.15 2.16 1ml4A1 GLN 239 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1ml4A1 GLN 239 HG2 0.02 0.08 0.01 -0.04 2.40 2.47 1ml4A1 GLN 239 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1ml4A1 GLN 239 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 1ml4A1 GLN 239 HE22 0.02 0.05 0.01 -0.04 7.69 7.73 1ml4A1 GLU 240 H 0.10 0.12 -0.35 -0.55 8.60 7.92 1ml4A1 GLU 240 HA 0.12 0.10 0.39 -0.75 4.29 4.15 1ml4A1 GLU 240 HB2 0.32 0.06 0.08 -0.04 2.09 2.51 1ml4A1 GLU 240 HB3 0.35 0.05 0.07 -0.04 1.99 2.42 1ml4A1 GLU 240 HG2 0.12 -0.10 0.00 -0.04 2.34 2.32 1ml4A1 GLU 240 HG3 0.15 0.04 0.05 -0.04 2.34 2.54 1ml4A1 TYR 241 H 0.04 0.25 -0.38 -0.55 8.29 7.65 1ml4A1 TYR 241 HA -1.05 0.07 0.56 -0.75 4.56 3.38 1ml4A1 TYR 241 HB2 -0.94 0.00 0.07 -0.04 3.06 2.15 1ml4A1 TYR 241 HB3 -0.27 0.11 0.20 -0.04 2.98 2.97 1ml4A1 TYR 241 HD2 -0.44 0.02 -0.03 -0.04 7.15 6.66 1ml4A1 TYR 241 HE2 -0.11 -0.02 -0.01 -0.04 6.85 6.68 1ml4A1 LEU 242 H -0.13 0.56 0.04 -0.55 8.37 8.29 1ml4A1 LEU 242 HA -0.53 -0.01 0.45 -0.75 4.35 3.52 1ml4A1 LEU 242 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1ml4A1 LEU 242 HB3 -0.12 0.00 0.07 -0.04 1.64 1.55 1ml4A1 LEU 242 HG -0.01 0.18 -0.05 -0.04 1.64 1.73 1ml4A1 LEU 242 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1ml4A1 LEU 242 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 1ml4A1 LYS 243 H -0.12 0.26 -0.53 -0.55 8.42 7.48 1ml4A1 LYS 243 HA -0.06 0.12 0.53 -0.75 4.32 4.16 1ml4A1 LYS 243 HB2 0.02 0.11 0.04 -0.04 1.87 2.00 1ml4A1 LYS 243 HB3 0.01 -0.04 0.09 -0.04 1.79 1.82 1ml4A1 LYS 243 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.36 1ml4A1 LYS 243 HG3 -0.01 0.32 0.07 -0.04 1.46 1.80 1ml4A1 LYS 243 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1ml4A1 LYS 243 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1ml4A1 LYS 243 HE2 0.07 0.05 0.02 -0.04 2.99 3.08 1ml4A1 LYS 243 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1ml4A1 VAL 244 H -0.21 0.29 -0.37 -0.55 8.24 7.41 1ml4A1 VAL 244 HA -0.00 0.21 0.86 -0.75 4.13 4.45 1ml4A1 VAL 244 HB 0.14 -0.10 0.11 -0.04 2.12 2.22 1ml4A1 VAL 244 HG13 0.14 -0.00 -0.16 -0.04 0.97 0.90 1ml4A1 VAL 244 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 1ml4A1 LYS 245 H -0.33 0.15 -0.19 -0.55 8.42 7.50 1ml4A1 LYS 245 HA -0.32 -0.09 0.41 -0.75 4.32 3.57 1ml4A1 LYS 245 HB2 -0.80 0.03 0.14 -0.04 1.87 1.21 1ml4A1 LYS 245 HB3 -0.28 0.15 0.08 -0.04 1.79 1.69 1ml4A1 LYS 245 HG2 -0.14 0.04 -0.14 -0.04 1.46 1.17 1ml4A1 LYS 245 HG3 -0.19 -0.10 0.08 -0.04 1.46 1.21 1ml4A1 LYS 245 HD2 -0.20 -0.02 0.01 -0.04 1.69 1.45 1ml4A1 LYS 245 HD3 -0.14 0.07 -0.02 -0.04 1.68 1.54 1ml4A1 LYS 245 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 1ml4A1 LYS 245 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1ml4A1 GLY 246 H -0.12 0.02 0.18 -0.55 8.43 7.97 1ml4A1 GLY 246 HA2 -0.16 -0.05 0.38 -0.51 4.01 3.67 1ml4A1 GLY 246 HA3 -0.09 0.03 0.37 -0.51 4.01 3.81 1ml4A1 SER 247 H -0.09 0.14 -0.22 -0.55 8.46 7.74 1ml4A1 SER 247 HA 0.01 0.25 1.07 -0.75 4.49 5.06 1ml4A1 SER 247 HB2 0.08 0.03 0.09 -0.04 3.95 4.12 1ml4A1 SER 247 HB3 0.07 -0.09 0.22 -0.04 3.93 4.09 1ml4A1 TYR 248 H -0.11 0.25 -0.28 -0.55 8.29 7.60 1ml4A1 TYR 248 HA 0.02 0.04 0.33 -0.75 4.56 4.20 1ml4A1 TYR 248 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 1ml4A1 TYR 248 HB3 0.03 0.28 0.28 -0.04 2.98 3.53 1ml4A1 TYR 248 HD2 0.03 0.10 -0.27 -0.04 7.15 6.98 1ml4A1 TYR 248 HE2 0.05 0.08 -0.03 -0.04 6.85 6.91 1ml4A1 GLN 249 H 0.15 0.29 0.18 -0.55 8.47 8.54 1ml4A1 GLN 249 HA 0.08 0.23 0.56 -0.75 4.36 4.47 1ml4A1 GLN 249 HB2 -0.02 0.11 -0.15 -0.04 2.15 2.04 1ml4A1 GLN 249 HB3 0.04 -0.06 -0.11 -0.04 2.02 1.84 1ml4A1 GLN 249 HG2 0.06 -0.05 -0.17 -0.04 2.40 2.21 1ml4A1 GLN 249 HG3 0.01 0.18 0.11 -0.04 2.39 2.65 1ml4A1 GLN 249 HE21 0.06 -0.08 0.01 -0.04 6.97 6.92 1ml4A1 GLN 249 HE22 -0.00 0.63 0.13 -0.04 7.69 8.41 1ml4A1 VAL 250 H 0.08 0.59 0.26 -0.55 8.24 8.62 1ml4A1 VAL 250 HA 0.05 0.12 0.95 -0.75 4.13 4.50 1ml4A1 VAL 250 HB 0.06 -0.04 0.20 -0.04 2.12 2.30 1ml4A1 VAL 250 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1ml4A1 VAL 250 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 1ml4A1 ASN 251 H 0.03 0.21 0.17 -0.55 8.53 8.40 1ml4A1 ASN 251 HA 0.07 0.16 0.61 -0.75 4.76 4.84 1ml4A1 ASN 251 HB2 -0.09 -0.08 0.18 -0.04 2.88 2.86 1ml4A1 ASN 251 HB3 0.08 0.10 -0.06 -0.04 2.79 2.86 1ml4A1 ASN 251 HD21 0.02 0.07 -0.08 -0.04 7.03 7.00 1ml4A1 ASN 251 HD22 0.05 0.08 -0.13 -0.04 7.74 7.69 1ml4A1 LEU 252 H -0.06 0.16 0.10 -0.55 8.37 8.03 1ml4A1 LEU 252 HA 0.02 0.17 0.34 -0.75 4.35 4.13 1ml4A1 LEU 252 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.60 1ml4A1 LEU 252 HB3 -0.00 0.12 -0.00 -0.04 1.64 1.72 1ml4A1 LEU 252 HG -0.03 -0.16 -0.02 -0.04 1.64 1.39 1ml4A1 LEU 252 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1ml4A1 LEU 252 HD23 0.05 0.05 -0.12 -0.04 0.89 0.83 1ml4A1 LYS 253 H -0.02 0.03 -0.16 -0.55 8.42 7.71 1ml4A1 LYS 253 HA -0.01 0.16 0.35 -0.75 4.32 4.08 1ml4A1 LYS 253 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1ml4A1 LYS 253 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 1ml4A1 LYS 253 HG2 0.00 0.01 -0.24 -0.04 1.46 1.19 1ml4A1 LYS 253 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 1ml4A1 LYS 253 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1ml4A1 LYS 253 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1ml4A1 LYS 253 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1ml4A1 LYS 253 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1ml4A1 VAL 254 H 0.00 -0.00 -0.15 -0.55 8.24 7.54 1ml4A1 VAL 254 HA 0.00 0.06 0.37 -0.75 4.13 3.80 1ml4A1 VAL 254 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1ml4A1 VAL 254 HG13 0.02 0.05 0.11 -0.04 0.97 1.11 1ml4A1 VAL 254 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 1ml4A1 LEU 255 H -0.00 0.25 -0.50 -0.55 8.37 7.57 1ml4A1 LEU 255 HA -0.06 0.07 0.37 -0.75 4.35 3.97 1ml4A1 LEU 255 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1ml4A1 LEU 255 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 1ml4A1 LEU 255 HG -0.33 0.10 -0.05 -0.04 1.64 1.31 1ml4A1 LEU 255 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.64 1ml4A1 LEU 255 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1ml4A1 GLU 256 H -0.00 0.44 -0.56 -0.55 8.60 7.93 1ml4A1 GLU 256 HA 0.02 0.07 0.48 -0.75 4.29 4.10 1ml4A1 GLU 256 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 1ml4A1 GLU 256 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1ml4A1 GLU 256 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1ml4A1 GLU 256 HG3 0.00 0.16 0.22 -0.04 2.34 2.68 1ml4A1 LYS 257 H -0.01 0.19 -0.14 -0.55 8.42 7.90 1ml4A1 LYS 257 HA -0.00 0.18 0.62 -0.75 4.32 4.37 1ml4A1 LYS 257 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1ml4A1 LYS 257 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1ml4A1 LYS 257 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1ml4A1 LYS 257 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 1ml4A1 LYS 257 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 1ml4A1 LYS 257 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1ml4A1 LYS 257 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1ml4A1 LYS 257 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1ml4A1 ALA 258 H -0.01 0.37 -0.75 -0.55 8.40 7.46 1ml4A1 ALA 258 HA -0.03 0.18 0.77 -0.75 4.34 4.50 1ml4A1 ALA 258 HB3 -0.12 0.02 -0.07 -0.04 1.41 1.20 1ml4A1 LYS 259 H -0.00 0.23 0.11 -0.55 8.42 8.21 1ml4A1 LYS 259 HA 0.04 0.03 0.41 -0.75 4.32 4.05 1ml4A1 LYS 259 HB2 0.04 0.12 0.11 -0.04 1.87 2.11 1ml4A1 LYS 259 HB3 0.06 -0.18 0.06 -0.04 1.79 1.68 1ml4A1 LYS 259 HG2 0.01 -0.08 0.10 -0.04 1.46 1.46 1ml4A1 LYS 259 HG3 -0.01 0.37 0.13 -0.04 1.46 1.91 1ml4A1 LYS 259 HD2 0.00 0.11 -0.15 -0.04 1.69 1.61 1ml4A1 LYS 259 HD3 0.02 -0.10 -0.01 -0.04 1.68 1.55 1ml4A1 LYS 259 HE2 -0.01 -0.08 0.05 -0.04 2.99 2.92 1ml4A1 LYS 259 HE3 -0.03 0.02 0.15 -0.04 2.99 3.09 1ml4A1 ASP 260 H 0.07 0.11 0.20 -0.55 8.40 8.23 1ml4A1 ASP 260 HA 0.13 0.12 0.43 -0.75 4.63 4.55 1ml4A1 ASP 260 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1ml4A1 ASP 260 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1ml4A1 GLU 261 H 0.10 -0.01 -0.22 -0.55 8.60 7.92 1ml4A1 GLU 261 HA 0.07 0.19 0.63 -0.75 4.29 4.43 1ml4A1 GLU 261 HB2 0.13 0.05 0.09 -0.04 2.09 2.32 1ml4A1 GLU 261 HB3 0.09 -0.09 0.04 -0.04 1.99 1.98 1ml4A1 GLU 261 HG2 0.28 0.06 -0.28 -0.04 2.34 2.36 1ml4A1 GLU 261 HG3 0.15 -0.01 -0.03 -0.04 2.34 2.40 1ml4A1 LEU 262 H 0.21 0.21 -0.53 -0.55 8.37 7.72 1ml4A1 LEU 262 HA 0.17 0.15 0.42 -0.75 4.35 4.34 1ml4A1 LEU 262 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 1ml4A1 LEU 262 HB3 0.01 0.14 -0.02 -0.04 1.64 1.73 1ml4A1 LEU 262 HG 0.02 -0.04 -0.62 -0.04 1.64 0.96 1ml4A1 LEU 262 HD13 0.02 0.02 -0.42 -0.04 0.93 0.51 1ml4A1 LEU 262 HD23 -0.23 -0.04 -0.16 -0.04 0.89 0.41 1ml4A1 ARG 263 H 0.29 0.68 0.39 -0.55 8.46 9.27 1ml4A1 ARG 263 HA 0.18 0.29 1.00 -0.75 4.34 5.06 1ml4A1 ARG 263 HB2 0.46 -0.04 0.16 -0.04 1.90 2.44 1ml4A1 ARG 263 HB3 0.09 -0.11 -0.01 -0.04 1.80 1.73 1ml4A1 ARG 263 HG2 0.04 0.31 -0.17 -0.04 1.67 1.81 1ml4A1 ARG 263 HG3 -0.46 -0.09 -0.04 -0.04 1.67 1.03 1ml4A1 ARG 263 HD2 -0.06 -0.11 0.00 -0.04 3.22 3.01 1ml4A1 ARG 263 HD3 0.06 0.12 0.18 -0.04 3.22 3.54 1ml4A1 ILE 264 H 0.16 0.63 0.13 -0.55 8.25 8.62 1ml4A1 ILE 264 HA 0.12 0.25 1.09 -0.75 4.18 4.88 1ml4A1 ILE 264 HB 0.09 0.01 -0.11 -0.04 1.89 1.84 1ml4A1 ILE 264 HG12 0.07 0.18 0.11 -0.04 1.49 1.81 1ml4A1 ILE 264 HG13 0.08 -0.11 -0.07 -0.04 1.21 1.07 1ml4A1 ILE 264 HG23 0.29 -0.02 -0.26 -0.04 0.93 0.90 1ml4A1 ILE 264 HD13 0.10 -0.03 -0.33 -0.04 0.88 0.58 1ml4A1 MET 265 H 0.10 0.72 0.41 -0.55 8.47 9.14 1ml4A1 MET 265 HA 0.16 0.09 0.87 -0.75 4.52 4.89 1ml4A1 MET 265 HB2 0.15 -0.03 -0.03 -0.04 2.15 2.20 1ml4A1 MET 265 HB3 0.03 -0.06 0.01 -0.04 2.03 1.97 1ml4A1 MET 265 HG2 0.12 0.04 -0.21 -0.04 2.63 2.55 1ml4A1 MET 265 HG3 0.16 0.02 -0.47 -0.04 2.56 2.24 1ml4A1 MET 265 HE3 0.20 0.02 -0.04 -0.04 2.10 2.24 1ml4A1 HIS 266 H -0.06 0.26 0.05 -0.55 8.41 8.12 1ml4A1 HIS 266 HA -0.51 0.39 0.54 -0.75 4.63 4.31 1ml4A1 HIS 266 HB2 -0.36 0.12 -0.22 -0.04 3.26 2.76 1ml4A1 HIS 266 HB3 -0.36 -0.06 -0.04 -0.04 3.20 2.69 1ml4A1 HIS 266 HD2 -0.19 -0.00 -0.21 -0.04 6.97 6.52 1ml4A1 HIS 266 HE1 -0.05 0.22 -0.23 -0.04 7.75 7.66 1ml4A1 PRO 267 HA 0.01 0.10 0.45 -0.51 4.44 4.48 1ml4A1 PRO 267 HB2 0.06 0.07 0.04 -0.04 2.28 2.41 1ml4A1 PRO 267 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 1ml4A1 PRO 267 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 1ml4A1 PRO 267 HG3 0.01 -0.06 0.04 -0.04 2.03 1.98 1ml4A1 PRO 267 HD2 -0.73 0.43 0.30 -0.04 3.68 3.63 1ml4A1 PRO 267 HD3 -1.06 0.10 0.06 -0.04 3.65 2.71 1ml4A1 LEU 268 H 0.83 -0.01 -0.44 -0.55 8.37 8.20 1ml4A1 LEU 268 HA -0.12 -0.07 -0.01 -0.75 4.35 3.39 1ml4A1 LEU 268 HB2 0.02 0.28 0.09 -0.04 1.64 1.99 1ml4A1 LEU 268 HB3 -0.04 -0.09 0.07 -0.04 1.64 1.54 1ml4A1 LEU 268 HG -0.10 0.27 -0.34 -0.04 1.64 1.43 1ml4A1 LEU 268 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.65 1ml4A1 LEU 268 HD23 -0.57 -0.05 -0.13 -0.04 0.89 0.10 1ml4A1 PRO 269 HA -0.07 0.07 0.33 -0.51 4.44 4.26 1ml4A1 PRO 269 HB2 -0.00 0.13 -0.01 -0.04 2.28 2.36 1ml4A1 PRO 269 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 1ml4A1 PRO 269 HG2 0.05 -0.03 -0.07 -0.04 2.03 1.93 1ml4A1 PRO 269 HG3 0.04 0.05 0.02 -0.04 2.03 2.09 1ml4A1 PRO 269 HD2 0.09 0.10 0.28 -0.04 3.68 4.10 1ml4A1 PRO 269 HD3 0.07 0.03 0.21 -0.04 3.65 3.92 1ml4A1 ARG 270 H -0.17 0.25 0.12 -0.55 8.46 8.11 1ml4A1 ARG 270 HA -0.07 0.12 0.88 -0.75 4.34 4.52 1ml4A1 ARG 270 HB2 -0.22 -0.13 -0.08 -0.04 1.90 1.43 1ml4A1 ARG 270 HB3 -0.88 0.02 -0.09 -0.04 1.80 0.81 1ml4A1 ARG 270 HG2 -0.23 -0.04 0.04 -0.04 1.67 1.41 1ml4A1 ARG 270 HG3 -0.13 0.11 -0.21 -0.04 1.67 1.40 1ml4A1 ARG 270 HD2 -0.17 0.10 -0.11 -0.04 3.22 3.00 1ml4A1 ARG 270 HD3 -0.42 -0.03 -0.09 -0.04 3.22 2.63 1ml4A1 VAL 271 H 0.00 -0.03 0.13 -0.55 8.24 7.79 1ml4A1 VAL 271 HA -0.02 0.26 0.84 -0.75 4.13 4.45 1ml4A1 VAL 271 HB -0.00 -0.20 0.27 -0.04 2.12 2.15 1ml4A1 VAL 271 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.95 1ml4A1 VAL 271 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 1ml4A1 ASP 272 H -0.04 -0.09 0.25 -0.55 8.40 7.97 1ml4A1 ASP 272 HA -0.06 0.28 0.71 -0.75 4.63 4.80 1ml4A1 ASP 272 HB2 -0.05 0.04 0.13 -0.04 2.71 2.78 1ml4A1 ASP 272 HB3 -0.04 0.10 -0.18 -0.04 2.70 2.54 1ml4A1 GLU 273 H -0.03 -0.14 0.19 -0.55 8.60 8.07 1ml4A1 GLU 273 HA -0.09 0.24 0.53 -0.75 4.29 4.22 1ml4A1 GLU 273 HB2 0.14 0.05 0.11 -0.04 2.09 2.36 1ml4A1 GLU 273 HB3 -0.15 -0.05 0.21 -0.04 1.99 1.96 1ml4A1 GLU 273 HG2 0.13 0.04 -0.17 -0.04 2.34 2.29 1ml4A1 GLU 273 HG3 0.25 0.24 -0.09 -0.04 2.34 2.70 1ml4A1 ILE 274 H -0.03 0.09 -0.60 -0.55 8.25 7.16 1ml4A1 ILE 274 HA 0.03 0.15 0.91 -0.75 4.18 4.52 1ml4A1 ILE 274 HB -0.19 -0.08 -0.01 -0.04 1.89 1.57 1ml4A1 ILE 274 HG12 -0.00 0.07 -0.03 -0.04 1.49 1.49 1ml4A1 ILE 274 HG13 0.06 -0.12 -0.38 -0.04 1.21 0.73 1ml4A1 ILE 274 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.57 1ml4A1 ILE 274 HD13 -0.32 0.02 -0.13 -0.04 0.88 0.40 1ml4A1 HIS 275 H 0.13 0.59 0.22 -0.55 8.41 8.81 1ml4A1 HIS 275 HA 0.01 0.15 0.45 -0.75 4.63 4.49 1ml4A1 HIS 275 HB2 0.01 0.07 0.15 -0.04 3.26 3.46 1ml4A1 HIS 275 HB3 0.03 -0.15 0.25 -0.04 3.20 3.28 1ml4A1 HIS 275 HD2 0.01 0.04 0.04 -0.04 6.97 7.02 1ml4A1 HIS 275 HE1 0.02 0.08 0.01 -0.04 7.75 7.82 1ml4A1 PRO 276 HA 0.12 0.09 0.45 -0.51 4.44 4.59 1ml4A1 PRO 276 HB2 0.05 0.06 0.07 -0.04 2.28 2.42 1ml4A1 PRO 276 HB3 0.00 0.07 0.15 -0.04 2.02 2.21 1ml4A1 PRO 276 HG2 -0.14 0.00 0.06 -0.04 2.03 1.92 1ml4A1 PRO 276 HG3 -0.17 0.09 0.10 -0.04 2.03 2.01 1ml4A1 PRO 276 HD2 -1.13 0.05 0.28 -0.04 3.68 2.83 1ml4A1 PRO 276 HD3 -0.24 0.22 0.23 -0.04 3.65 3.82 1ml4A1 GLU 277 H 0.95 0.04 -0.48 -0.55 8.60 8.56 1ml4A1 GLU 277 HA 0.14 0.15 0.45 -0.75 4.29 4.28 1ml4A1 GLU 277 HB2 0.00 0.07 0.08 -0.04 2.09 2.21 1ml4A1 GLU 277 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1ml4A1 GLU 277 HG2 0.05 -0.05 0.02 -0.04 2.34 2.31 1ml4A1 GLU 277 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.13 1ml4A1 VAL 278 H 0.19 0.47 -0.25 -0.55 8.24 8.10 1ml4A1 VAL 278 HA 0.12 0.04 0.30 -0.75 4.13 3.84 1ml4A1 VAL 278 HB 0.19 0.15 -0.05 -0.04 2.12 2.38 1ml4A1 VAL 278 HG13 0.20 0.00 -0.15 -0.04 0.97 0.98 1ml4A1 VAL 278 HG23 0.11 -0.03 -0.15 -0.04 0.95 0.84 1ml4A1 ASP 279 H 0.18 0.21 -0.48 -0.55 8.40 7.76 1ml4A1 ASP 279 HA 0.16 -0.03 0.29 -0.75 4.63 4.30 1ml4A1 ASP 279 HB2 0.13 0.20 0.15 -0.04 2.71 3.14 1ml4A1 ASP 279 HB3 0.14 0.00 -0.03 -0.04 2.70 2.77 1ml4A1 ASN 280 H 0.07 0.16 -0.17 -0.55 8.53 8.05 1ml4A1 ASN 280 HA 0.02 0.10 0.47 -0.75 4.76 4.59 1ml4A1 ASN 280 HB2 0.04 0.00 0.10 -0.04 2.88 2.98 1ml4A1 ASN 280 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.75 1ml4A1 ASN 280 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1ml4A1 ASN 280 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1ml4A1 THR 281 H 0.06 0.20 -0.42 -0.55 8.28 7.58 1ml4A1 THR 281 HA 0.00 0.05 0.42 -0.75 4.39 4.11 1ml4A1 THR 281 HB 0.09 -0.02 0.14 -0.04 4.32 4.49 1ml4A1 THR 281 HG23 0.09 -0.01 0.05 -0.04 1.22 1.32 1ml4A1 LYS 282 H -0.11 0.11 0.19 -0.55 8.42 8.06 1ml4A1 LYS 282 HA -0.08 0.15 0.46 -0.75 4.32 4.10 1ml4A1 LYS 282 HB2 -0.25 0.02 0.10 -0.04 1.87 1.71 1ml4A1 LYS 282 HB3 -0.13 0.06 0.14 -0.04 1.79 1.82 1ml4A1 LYS 282 HG2 -0.07 0.03 0.07 -0.04 1.46 1.45 1ml4A1 LYS 282 HG3 -0.08 -0.08 0.12 -0.04 1.46 1.38 1ml4A1 LYS 282 HD2 -0.10 0.01 0.06 -0.04 1.69 1.61 1ml4A1 LYS 282 HD3 -0.08 0.03 0.05 -0.04 1.68 1.64 1ml4A1 LYS 282 HE2 -0.05 0.00 0.03 -0.04 2.99 2.94 1ml4A1 LYS 282 HE3 -0.05 -0.03 0.04 -0.04 2.99 2.91 1ml4A1 HIS 283 H -0.03 -0.12 -0.41 -0.55 8.41 7.31 1ml4A1 HIS 283 HA 0.02 0.37 0.54 -0.75 4.63 4.80 1ml4A1 HIS 283 HB2 0.05 -0.12 0.01 -0.04 3.26 3.16 1ml4A1 HIS 283 HB3 0.06 -0.12 -0.11 -0.04 3.20 2.99 1ml4A1 HIS 283 HD2 0.03 -0.13 -0.01 -0.04 6.97 6.82 1ml4A1 HIS 283 HE1 0.03 0.28 0.01 -0.04 7.75 8.03 1ml4A1 ALA 284 H 0.08 0.20 -0.17 -0.55 8.40 7.97 1ml4A1 ALA 284 HA 0.05 -0.07 0.46 -0.75 4.34 4.03 1ml4A1 ALA 284 HB3 -0.28 0.04 0.02 -0.04 1.41 1.15 1ml4A1 ILE 285 H -0.12 0.30 0.36 -0.55 8.25 8.24 1ml4A1 ILE 285 HA -0.15 0.20 0.77 -0.75 4.18 4.24 1ml4A1 ILE 285 HB -0.04 -0.09 0.14 -0.04 1.89 1.86 1ml4A1 ILE 285 HG12 0.06 0.23 -0.08 -0.04 1.49 1.66 1ml4A1 ILE 285 HG13 0.05 -0.18 -0.26 -0.04 1.21 0.78 1ml4A1 ILE 285 HG23 -0.06 0.10 -0.22 -0.04 0.93 0.70 1ml4A1 ILE 285 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1ml4A1 TYR 286 H -0.75 0.14 0.17 -0.55 8.29 7.30 1ml4A1 TYR 286 HA -0.09 0.07 0.48 -0.75 4.56 4.26 1ml4A1 TYR 286 HB2 -0.46 0.04 -0.04 -0.04 3.06 2.57 1ml4A1 TYR 286 HB3 -0.16 -0.04 0.09 -0.04 2.98 2.84 1ml4A1 TYR 286 HD2 -0.54 0.09 -0.07 -0.04 7.15 6.58 1ml4A1 TYR 286 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.75 1ml4A1 PHE 287 H -0.29 0.18 -0.21 -0.55 8.34 7.46 1ml4A1 PHE 287 HA 0.06 0.10 0.60 -0.75 4.62 4.62 1ml4A1 PHE 287 HB2 -0.09 0.08 0.00 -0.04 3.15 3.10 1ml4A1 PHE 287 HB3 -0.00 0.06 0.03 -0.04 3.06 3.10 1ml4A1 PHE 287 HD2 -0.02 0.05 -0.01 -0.04 7.28 7.25 1ml4A1 PHE 287 HE2 0.10 0.00 -0.03 -0.04 7.38 7.40 1ml4A1 PHE 287 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 1ml4A1 ARG 288 H 0.01 0.20 -0.34 -0.55 8.46 7.78 1ml4A1 ARG 288 HA 0.05 0.10 0.54 -0.75 4.34 4.27 1ml4A1 ARG 288 HB2 -0.01 0.16 0.11 -0.04 1.90 2.13 1ml4A1 ARG 288 HB3 -0.02 0.03 0.04 -0.04 1.80 1.82 1ml4A1 ARG 288 HG2 -0.07 0.00 -0.00 -0.04 1.67 1.55 1ml4A1 ARG 288 HG3 -0.04 -0.11 0.00 -0.04 1.67 1.48 1ml4A1 ARG 288 HD2 -0.07 0.05 0.07 -0.04 3.22 3.23 1ml4A1 ARG 288 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 1ml4A1 GLN 289 H 0.05 0.28 -0.26 -0.55 8.47 8.00 1ml4A1 GLN 289 HA 0.11 0.06 0.36 -0.75 4.36 4.13 1ml4A1 GLN 289 HB2 0.07 0.07 0.11 -0.04 2.15 2.36 1ml4A1 GLN 289 HB3 0.05 0.29 0.19 -0.04 2.02 2.51 1ml4A1 GLN 289 HG2 0.07 -0.02 -0.16 -0.04 2.40 2.25 1ml4A1 GLN 289 HG3 0.10 0.03 -0.04 -0.04 2.39 2.44 1ml4A1 GLN 289 HE21 -0.08 -0.15 -0.33 -0.04 6.97 6.38 1ml4A1 GLN 289 HE22 0.11 0.03 -0.16 -0.04 7.69 7.63 1ml4A1 VAL 290 H 0.11 0.28 -0.25 -0.55 8.24 7.82 1ml4A1 VAL 290 HA 0.06 0.00 0.36 -0.75 4.13 3.80 1ml4A1 VAL 290 HB 0.21 0.16 0.12 -0.04 2.12 2.56 1ml4A1 VAL 290 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 1ml4A1 VAL 290 HG23 0.12 0.05 0.05 -0.04 0.95 1.13 1ml4A1 PHE 291 H 0.26 0.31 -0.33 -0.55 8.34 8.03 1ml4A1 PHE 291 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 1ml4A1 PHE 291 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 1ml4A1 PHE 291 HB3 0.03 0.23 0.16 -0.04 3.06 3.44 1ml4A1 PHE 291 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 1ml4A1 PHE 291 HE2 0.02 0.01 -0.04 -0.04 7.38 7.32 1ml4A1 PHE 291 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1ml4A1 ASN 292 H 0.22 0.43 -0.24 -0.55 8.53 8.39 1ml4A1 ASN 292 HA -0.08 0.05 0.37 -0.75 4.76 4.34 1ml4A1 ASN 292 HB2 0.09 0.13 0.04 -0.04 2.88 3.09 1ml4A1 ASN 292 HB3 -0.14 -0.08 0.05 -0.04 2.79 2.57 1ml4A1 ASN 292 HD21 0.20 0.00 -0.09 -0.04 7.03 7.10 1ml4A1 ASN 292 HD22 0.23 -0.05 -0.03 -0.04 7.74 7.85 1ml4A1 GLY 293 H -0.07 0.49 -0.55 -0.55 8.43 7.75 1ml4A1 GLY 293 HA2 -0.17 -0.04 0.38 -0.51 4.01 3.67 1ml4A1 GLY 293 HA3 -0.12 0.05 0.26 -0.51 4.01 3.69 1ml4A1 VAL 294 H -0.25 0.42 -0.15 -0.55 8.24 7.71 1ml4A1 VAL 294 HA -0.21 0.07 0.45 -0.75 4.13 3.68 1ml4A1 VAL 294 HB -0.31 0.13 0.11 -0.04 2.12 2.00 1ml4A1 VAL 294 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1ml4A1 VAL 294 HG23 -0.19 0.01 0.06 -0.04 0.95 0.79 1ml4A1 PRO 295 HA -0.17 0.04 0.42 -0.51 4.44 4.23 1ml4A1 PRO 295 HB2 -0.21 0.17 0.00 -0.04 2.28 2.20 1ml4A1 PRO 295 HB3 -0.14 0.00 0.08 -0.04 2.02 1.92 1ml4A1 PRO 295 HG2 -0.48 0.15 0.08 -0.04 2.03 1.74 1ml4A1 PRO 295 HG3 -0.21 0.04 0.03 -0.04 2.03 1.85 1ml4A1 PRO 295 HD2 -0.35 0.07 -0.07 -0.04 3.68 3.29 1ml4A1 PRO 295 HD3 -0.38 0.13 0.10 -0.04 3.65 3.46 1ml4A1 VAL 296 H -0.35 0.48 -0.33 -0.55 8.24 7.49 1ml4A1 VAL 296 HA -0.24 0.06 0.43 -0.75 4.13 3.63 1ml4A1 VAL 296 HB -0.26 0.09 0.08 -0.04 2.12 1.99 1ml4A1 VAL 296 HG13 -0.12 -0.04 -0.30 -0.04 0.97 0.47 1ml4A1 VAL 296 HG23 -0.46 0.02 -0.02 -0.04 0.95 0.45 1ml4A1 ARG 297 H -0.28 0.64 -0.12 -0.55 8.46 8.15 1ml4A1 ARG 297 HA -0.25 -0.04 0.45 -0.75 4.34 3.76 1ml4A1 ARG 297 HB2 -0.42 0.32 0.15 -0.04 1.90 1.91 1ml4A1 ARG 297 HB3 -0.60 -0.04 -0.05 -0.04 1.80 1.07 1ml4A1 ARG 297 HG2 -2.76 -0.07 -0.04 -0.04 1.67 -1.24 1ml4A1 ARG 297 HG3 -0.60 -0.08 -0.05 -0.04 1.67 0.89 1ml4A1 ARG 297 HD2 -0.39 0.28 -0.04 -0.04 3.22 3.02 1ml4A1 ARG 297 HD3 -0.71 -0.08 -0.20 -0.04 3.22 2.19 1ml4A1 MET 298 H -0.17 0.60 -0.26 -0.55 8.47 8.09 1ml4A1 MET 298 HA -0.05 0.02 0.35 -0.75 4.52 4.09 1ml4A1 MET 298 HB2 -0.12 0.07 0.13 -0.04 2.15 2.18 1ml4A1 MET 298 HB3 -0.07 -0.05 -0.10 -0.04 2.03 1.78 1ml4A1 MET 298 HG2 -0.04 0.08 -0.01 -0.04 2.63 2.62 1ml4A1 MET 298 HG3 -0.11 0.15 -0.03 -0.04 2.56 2.54 1ml4A1 MET 298 HE3 0.00 0.00 -0.18 -0.04 2.10 1.89 1ml4A1 ALA 299 H -0.14 0.55 -0.24 -0.55 8.40 8.03 1ml4A1 ALA 299 HA -0.17 -0.00 0.35 -0.75 4.34 3.76 1ml4A1 ALA 299 HB3 -0.16 0.03 0.04 -0.04 1.41 1.28 1ml4A1 LEU 300 H -0.09 0.50 -0.22 -0.55 8.37 8.01 1ml4A1 LEU 300 HA -0.09 -0.00 0.32 -0.75 4.35 3.83 1ml4A1 LEU 300 HB2 0.06 0.09 0.09 -0.04 1.64 1.84 1ml4A1 LEU 300 HB3 0.17 -0.03 -0.12 -0.04 1.64 1.62 1ml4A1 LEU 300 HG -0.03 0.16 -0.02 -0.04 1.64 1.71 1ml4A1 LEU 300 HD13 0.12 -0.04 -0.10 -0.04 0.93 0.87 1ml4A1 LEU 300 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1ml4A1 LEU 301 H 0.04 0.54 -0.28 -0.55 8.37 8.12 1ml4A1 LEU 301 HA 0.10 0.02 0.32 -0.75 4.35 4.03 1ml4A1 LEU 301 HB2 0.04 0.07 0.06 -0.04 1.64 1.78 1ml4A1 LEU 301 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.53 1ml4A1 LEU 301 HG 0.29 0.10 0.00 -0.04 1.64 1.99 1ml4A1 LEU 301 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 1ml4A1 LEU 301 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.82 1ml4A1 ALA 302 H -0.05 0.62 -0.18 -0.55 8.40 8.25 1ml4A1 ALA 302 HA -0.01 0.06 0.22 -0.75 4.34 3.86 1ml4A1 ALA 302 HB3 -0.17 0.00 -0.01 -0.04 1.41 1.19 1ml4A1 LEU 303 H -0.15 0.69 -0.13 -0.55 8.37 8.24 1ml4A1 LEU 303 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 1ml4A1 LEU 303 HB2 -0.33 0.07 0.13 -0.04 1.64 1.48 1ml4A1 LEU 303 HB3 -0.54 -0.04 -0.04 -0.04 1.64 0.97 1ml4A1 LEU 303 HG -0.38 0.10 0.06 -0.04 1.64 1.38 1ml4A1 LEU 303 HD13 -1.06 -0.03 -0.15 -0.04 0.93 -0.34 1ml4A1 LEU 303 HD23 -0.60 -0.02 -0.01 -0.04 0.89 0.22 1ml4A1 VAL 304 H 0.09 0.59 -0.12 -0.55 8.24 8.24 1ml4A1 VAL 304 HA 0.25 0.25 0.44 -0.75 4.13 4.33 1ml4A1 VAL 304 HB 0.14 0.20 0.12 -0.04 2.12 2.55 1ml4A1 VAL 304 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.87 1ml4A1 VAL 304 HG23 0.32 -0.04 -0.03 -0.04 0.95 1.16 1ml4A1 LEU 305 H 0.06 0.42 -0.39 -0.55 8.37 7.92 1ml4A1 LEU 305 HA 0.06 0.12 0.65 -0.75 4.35 4.43 1ml4A1 LEU 305 HB2 0.05 0.05 0.01 -0.04 1.64 1.70 1ml4A1 LEU 305 HB3 0.05 -0.02 0.01 -0.04 1.64 1.63 1ml4A1 LEU 305 HG 0.05 -0.03 -0.08 -0.04 1.64 1.55 1ml4A1 LEU 305 HD13 0.04 -0.05 -0.23 -0.04 0.93 0.65 1ml4A1 LEU 305 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1ml4A1 GLY 306 H 0.08 0.30 -0.48 -0.55 8.43 7.78 1ml4A1 GLY 306 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 1ml4A1 GLY 306 HA3 0.07 -0.01 0.41 -0.51 4.01 3.97 1ml4A1 VAL 307 H 0.03 0.48 0.03 -0.55 8.24 8.22 1ml4A1 VAL 307 HA 0.08 0.24 0.94 -0.75 4.13 4.62 1ml4A1 VAL 307 HB 0.16 0.02 0.15 -0.04 2.12 2.41 1ml4A1 VAL 307 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 1ml4A1 VAL 307 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.75 1ml4A1 ILE 308 H -0.02 0.25 -0.17 -0.55 8.25 7.77 1ml4A1 ILE 308 HA -0.03 0.23 0.48 -0.75 4.18 4.12 1ml4A1 ILE 308 HB -0.24 -0.00 0.01 -0.04 1.89 1.63 1ml4A1 ILE 308 HG12 -0.18 -0.09 -0.41 -0.04 1.49 0.78 1ml4A1 ILE 308 HG13 -0.17 0.01 -0.09 -0.04 1.21 0.93 1ml4A1 ILE 308 HG23 -0.68 0.01 -0.21 -0.04 0.93 0.00 1ml4A1 ILE 308 HD13 -0.26 0.02 -0.02 -0.04 0.88 0.57