============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 7 1.000 10.774 40.788 30.462 -99.200 -91.000 PHE 26 1.000 20.209 42.461 24.203 -99.200 -91.000 TRP 36 1.040 19.201 50.366 21.319 -99.200 -91.000 TRP6 36 1.020 19.675 49.992 19.014 -99.200 -91.000 HIS 42 0.900 10.285 52.321 25.554 -99.200 -91.000 PHE 47 1.000 4.308 42.655 23.705 -99.200 -91.000 TYR 53 0.840 8.263 40.120 24.461 -99.200 -91.000 TYR 59 0.840 6.671 34.478 15.248 -99.200 -91.000 TYR 83 0.840 15.198 14.656 6.088 -99.200 -91.000 HIS 95 0.900 9.225 33.803 11.134 -99.200 -91.000 HIS 102 0.900 9.111 31.657 18.265 -99.200 -91.000 TRP 106 1.040 17.280 30.642 23.395 -99.200 -91.000 TRP6 106 1.020 18.842 30.413 21.616 -99.200 -91.000 TYR 108 0.840 21.440 35.068 31.131 -99.200 -91.000 PHE 121 1.000 20.516 35.756 25.542 -99.200 -91.000 TYR 132 0.840 13.662 22.808 11.319 -99.200 -91.000 HIS 142 0.900 20.709 39.428 20.938 -99.200 -91.000 PHE 144 1.000 24.232 49.444 23.385 -99.200 -91.000 TRP 150 1.040 21.597 44.432 19.260 -99.200 -91.000 TRP6 150 1.020 19.458 44.570 18.255 -99.200 -91.000 HIS 153 0.900 29.306 35.500 15.421 -99.200 -91.000 TYR 154 0.840 21.907 35.256 14.487 -99.200 -91.000 PHE 164 1.000 20.924 27.435 12.652 -99.200 -91.000 HIS 169 0.900 9.769 39.143 13.356 -99.200 -91.000 TYR 171 0.840 7.559 43.588 14.366 -99.200 -91.000 PHE 172 1.000 15.458 48.769 14.588 -99.200 -91.000 HIS 185 0.900 9.982 55.940 11.564 -99.200 -91.000 PHE 194 1.000 9.485 43.003 -4.918 -99.200 -91.000 PHE 218 1.000 11.761 52.481 0.162 -99.200 -91.000 PHE 228 1.000 4.088 51.545 4.865 -99.200 -91.000 HIS 243 0.900 6.643 42.001 -0.653 -99.200 -91.000 PHE 245 1.000 12.566 45.076 -0.422 -99.200 -91.000 PHE 269 1.000 27.101 49.060 9.039 -99.200 -91.000 PHE 278 1.000 4.891 42.047 9.072 -99.200 -91.000 PHE 282 1.000 1.136 42.651 12.998 -99.200 -91.000 TYR 289 0.840 3.873 45.939 20.657 -99.200 -91.000 HIS 290 0.900 6.377 49.454 26.274 -99.200 -91.000 HIS 296 0.900 -2.037 48.228 7.882 -99.200 -91.000 HIS 297 0.900 1.320 50.126 6.704 -99.200 -91.000 PHE 302 1.000 15.202 47.988 8.759 -99.200 -91.000 TYR 327 0.840 24.418 30.077 10.192 -99.200 -91.000 TYR 333 0.840 19.500 45.301 13.516 -99.200 -91.000 HIS 336 0.900 25.165 55.856 13.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mn0A1 SER 2 HA 0.03 -0.10 0.22 -0.75 4.49 3.89 1mn0A1 SER 2 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1mn0A1 SER 2 HB3 0.03 -0.00 0.05 -0.04 3.93 3.96 1mn0A1 ILE 3 H 0.03 0.14 0.16 -0.55 8.25 8.02 1mn0A1 ILE 3 HA 0.03 0.36 1.04 -0.75 4.18 4.85 1mn0A1 ILE 3 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 1mn0A1 ILE 3 HG12 0.05 0.02 -0.12 -0.04 1.49 1.40 1mn0A1 ILE 3 HG13 0.04 0.02 -0.49 -0.04 1.21 0.73 1mn0A1 ILE 3 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.70 1mn0A1 ILE 3 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1mn0A1 LYS 4 H 0.01 0.57 0.32 -0.55 8.42 8.77 1mn0A1 LYS 4 HA 0.02 0.16 0.98 -0.75 4.32 4.73 1mn0A1 LYS 4 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1mn0A1 LYS 4 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 1mn0A1 LYS 4 HG2 0.02 0.21 -0.20 -0.04 1.46 1.45 1mn0A1 LYS 4 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.28 1mn0A1 LYS 4 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1mn0A1 LYS 4 HD3 0.02 0.01 0.10 -0.04 1.68 1.77 1mn0A1 LYS 4 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1mn0A1 LYS 4 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1mn0A1 ILE 5 H 0.03 0.21 0.18 -0.55 8.25 8.12 1mn0A1 ILE 5 HA 0.03 0.42 1.29 -0.75 4.18 5.16 1mn0A1 ILE 5 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1mn0A1 ILE 5 HG12 0.07 0.03 -0.04 -0.04 1.49 1.51 1mn0A1 ILE 5 HG13 0.06 -0.09 -0.37 -0.04 1.21 0.77 1mn0A1 ILE 5 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 1mn0A1 ILE 5 HD13 0.15 -0.00 -0.07 -0.04 0.88 0.92 1mn0A1 ARG 6 H 0.04 0.67 0.40 -0.55 8.46 9.02 1mn0A1 ARG 6 HA 0.06 0.15 0.80 -0.75 4.34 4.60 1mn0A1 ARG 6 HB2 0.06 -0.02 0.12 -0.04 1.90 2.02 1mn0A1 ARG 6 HB3 0.04 0.07 -0.25 -0.04 1.80 1.62 1mn0A1 ARG 6 HG2 0.03 0.02 -0.12 -0.04 1.67 1.56 1mn0A1 ARG 6 HG3 0.10 -0.02 -0.27 -0.04 1.67 1.44 1mn0A1 ARG 6 HD2 0.08 0.02 -0.06 -0.04 3.22 3.21 1mn0A1 ARG 6 HD3 0.05 -0.00 -0.10 -0.04 3.22 3.12 1mn0A1 ASP 7 H 0.08 0.16 0.17 -0.55 8.40 8.26 1mn0A1 ASP 7 HA 0.12 0.18 0.64 -0.75 4.63 4.81 1mn0A1 ASP 7 HB2 0.07 0.05 0.15 -0.04 2.71 2.93 1mn0A1 ASP 7 HB3 0.07 0.02 0.21 -0.04 2.70 2.96 1mn0A1 PHE 8 H 0.24 0.65 0.22 -0.55 8.34 8.89 1mn0A1 PHE 8 HA 0.04 0.23 0.76 -0.75 4.62 4.90 1mn0A1 PHE 8 HB2 0.04 0.02 -0.36 -0.04 3.15 2.80 1mn0A1 PHE 8 HB3 0.04 -0.03 -0.28 -0.04 3.06 2.75 1mn0A1 PHE 8 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 1mn0A1 PHE 8 HE2 0.09 0.13 -0.28 -0.04 7.38 7.28 1mn0A1 PHE 8 HZ 0.25 0.13 -0.41 -0.04 7.32 7.25 1mn0A1 GLY 9 H 0.07 0.10 -0.21 -0.55 8.43 7.84 1mn0A1 GLY 9 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 1mn0A1 GLY 9 HA3 -0.10 0.10 0.66 -0.51 4.01 4.16 1mn0A1 LEU 10 H -0.01 0.18 0.15 -0.55 8.37 8.15 1mn0A1 LEU 10 HA 0.00 0.08 0.34 -0.75 4.35 4.02 1mn0A1 LEU 10 HB2 0.01 0.18 -0.09 -0.04 1.64 1.69 1mn0A1 LEU 10 HB3 0.01 0.09 0.18 -0.04 1.64 1.87 1mn0A1 LEU 10 HG -0.04 -0.17 -0.17 -0.04 1.64 1.22 1mn0A1 LEU 10 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.73 1mn0A1 LEU 10 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1mn0A1 GLY 11 H 0.04 -0.03 -0.29 -0.55 8.43 7.61 1mn0A1 GLY 11 HA2 0.06 -0.01 0.26 -0.51 4.01 3.81 1mn0A1 GLY 11 HA3 0.05 0.17 0.58 -0.51 4.01 4.30 1mn0A1 SER 12 H 0.09 0.37 -0.39 -0.55 8.46 7.98 1mn0A1 SER 12 HA 0.16 0.22 0.79 -0.75 4.49 4.89 1mn0A1 SER 12 HB2 0.18 -0.14 0.14 -0.04 3.95 4.09 1mn0A1 SER 12 HB3 0.13 0.10 -0.01 -0.04 3.93 4.11 1mn0A1 ASP 13 H 0.19 0.11 0.24 -0.55 8.40 8.39 1mn0A1 ASP 13 HA 0.16 0.20 1.12 -0.75 4.63 5.35 1mn0A1 ASP 13 HB2 0.22 -0.06 0.06 -0.04 2.71 2.89 1mn0A1 ASP 13 HB3 0.12 0.06 -0.15 -0.04 2.70 2.68 1mn0A1 LEU 14 H 0.06 0.83 0.39 -0.55 8.37 9.10 1mn0A1 LEU 14 HA -0.26 0.31 1.03 -0.75 4.35 4.68 1mn0A1 LEU 14 HB2 -0.48 -0.03 -0.07 -0.04 1.64 1.02 1mn0A1 LEU 14 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1mn0A1 LEU 14 HG -0.21 -0.00 -0.33 -0.04 1.64 1.06 1mn0A1 LEU 14 HD13 -0.68 0.07 -0.13 -0.04 0.93 0.14 1mn0A1 LEU 14 HD23 -0.18 -0.00 -0.14 -0.04 0.89 0.53 1mn0A1 ILE 15 H -0.13 0.79 0.33 -0.55 8.25 8.70 1mn0A1 ILE 15 HA -0.03 0.22 0.97 -0.75 4.18 4.58 1mn0A1 ILE 15 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1mn0A1 ILE 15 HG12 -0.27 -0.00 -0.13 -0.04 1.49 1.05 1mn0A1 ILE 15 HG13 -0.10 -0.03 -0.31 -0.04 1.21 0.72 1mn0A1 ILE 15 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 1mn0A1 ILE 15 HD13 -0.53 0.03 -0.20 -0.04 0.88 0.14 1mn0A1 SER 16 H -0.03 0.79 0.37 -0.55 8.46 9.03 1mn0A1 SER 16 HA -0.16 0.29 1.32 -0.75 4.49 5.18 1mn0A1 SER 16 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.90 1mn0A1 SER 16 HB3 -0.08 0.02 -0.11 -0.04 3.93 3.72 1mn0A1 LEU 17 H -0.13 0.83 0.40 -0.55 8.37 8.92 1mn0A1 LEU 17 HA 0.05 0.34 1.16 -0.75 4.35 5.14 1mn0A1 LEU 17 HB2 0.16 -0.09 0.05 -0.04 1.64 1.72 1mn0A1 LEU 17 HB3 0.16 0.04 -0.03 -0.04 1.64 1.77 1mn0A1 LEU 17 HG 0.07 0.09 -0.07 -0.04 1.64 1.69 1mn0A1 LEU 17 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 1mn0A1 LEU 17 HD23 0.07 -0.03 -0.42 -0.04 0.89 0.48 1mn0A1 THR 18 H 0.08 0.78 0.27 -0.55 8.28 8.86 1mn0A1 THR 18 HA 0.15 0.37 0.99 -0.75 4.39 5.15 1mn0A1 THR 18 HB 0.05 0.08 0.11 -0.04 4.32 4.53 1mn0A1 THR 18 HG23 0.06 0.01 -0.22 -0.04 1.22 1.03 1mn0A1 ASN 19 H 0.25 0.34 0.19 -0.55 8.53 8.77 1mn0A1 ASN 19 HA 0.04 0.25 0.64 -0.75 4.76 4.94 1mn0A1 ASN 19 HB2 -0.11 -0.13 0.05 -0.04 2.88 2.66 1mn0A1 ASN 19 HB3 -0.16 0.08 -0.11 -0.04 2.79 2.56 1mn0A1 ASN 19 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1mn0A1 ASN 19 HD22 -0.48 0.39 0.11 -0.04 7.74 7.72 1mn0A1 LYS 20 H -0.01 0.13 0.20 -0.55 8.42 8.18 1mn0A1 LYS 20 HA 0.02 0.15 0.39 -0.75 4.32 4.13 1mn0A1 LYS 20 HB2 -0.01 -0.06 0.24 -0.04 1.87 2.00 1mn0A1 LYS 20 HB3 0.00 0.05 0.02 -0.04 1.79 1.81 1mn0A1 LYS 20 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1mn0A1 LYS 20 HG3 0.01 0.05 0.09 -0.04 1.46 1.57 1mn0A1 LYS 20 HD2 -0.01 -0.05 0.11 -0.04 1.69 1.70 1mn0A1 LYS 20 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.67 1mn0A1 LYS 20 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1mn0A1 LYS 20 HE3 0.00 0.06 0.03 -0.04 2.99 3.04 1mn0A1 ALA 21 H 0.02 0.02 -0.23 -0.55 8.40 7.67 1mn0A1 ALA 21 HA 0.03 0.18 0.63 -0.75 4.34 4.42 1mn0A1 ALA 21 HB3 0.04 0.00 0.08 -0.04 1.41 1.50 1mn0A1 GLY 22 H 0.06 0.52 -0.46 -0.55 8.43 8.00 1mn0A1 GLY 22 HA2 0.05 0.09 0.22 -0.51 4.01 3.86 1mn0A1 GLY 22 HA3 0.04 0.07 0.43 -0.51 4.01 4.03 1mn0A1 VAL 23 H 0.15 -0.08 -0.22 -0.55 8.24 7.55 1mn0A1 VAL 23 HA 0.12 0.22 0.85 -0.75 4.13 4.56 1mn0A1 VAL 23 HB 0.50 -0.11 0.05 -0.04 2.12 2.52 1mn0A1 VAL 23 HG13 0.36 0.04 -0.08 -0.04 0.97 1.24 1mn0A1 VAL 23 HG23 0.14 0.00 -0.11 -0.04 0.95 0.94 1mn0A1 THR 24 H 0.10 0.52 0.33 -0.55 8.28 8.68 1mn0A1 THR 24 HA 0.04 0.43 1.16 -0.75 4.39 5.27 1mn0A1 THR 24 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 1mn0A1 THR 24 HG23 -0.06 -0.02 -0.31 -0.04 1.22 0.80 1mn0A1 ILE 25 H -0.24 0.75 0.37 -0.55 8.25 8.58 1mn0A1 ILE 25 HA -0.47 0.23 1.04 -0.75 4.18 4.22 1mn0A1 ILE 25 HB -1.35 -0.05 -0.07 -0.04 1.89 0.38 1mn0A1 ILE 25 HG12 -1.74 0.01 -0.02 -0.04 1.49 -0.29 1mn0A1 ILE 25 HG13 -1.30 0.11 0.24 -0.04 1.21 0.22 1mn0A1 ILE 25 HG23 -0.81 0.02 0.00 -0.04 0.93 0.10 1mn0A1 ILE 25 HD13 -2.17 -0.01 -0.02 -0.04 0.88 -1.37 1mn0A1 SER 26 H -0.70 0.64 0.38 -0.55 8.46 8.22 1mn0A1 SER 26 HA -0.56 0.40 1.18 -0.75 4.49 4.76 1mn0A1 SER 26 HB2 -0.29 0.03 -0.05 -0.04 3.95 3.60 1mn0A1 SER 26 HB3 -0.25 -0.03 -0.22 -0.04 3.93 3.38 1mn0A1 PHE 27 H -0.24 0.58 0.42 -0.55 8.34 8.56 1mn0A1 PHE 27 HA -0.36 0.20 1.24 -0.75 4.62 4.94 1mn0A1 PHE 27 HB2 -0.06 -0.10 -0.07 -0.04 3.15 2.88 1mn0A1 PHE 27 HB3 -0.25 0.12 0.02 -0.04 3.06 2.91 1mn0A1 PHE 27 HD2 -0.45 0.04 -0.24 -0.04 7.28 6.59 1mn0A1 PHE 27 HE2 -0.69 -0.01 -0.16 -0.04 7.38 6.49 1mn0A1 PHE 27 HZ -0.78 0.01 -0.15 -0.04 7.32 6.36 1mn0A1 THR 28 H -0.15 0.69 0.31 -0.55 8.28 8.58 1mn0A1 THR 28 HA -0.09 0.31 1.16 -0.75 4.39 5.02 1mn0A1 THR 28 HB -0.38 -0.00 -0.05 -0.04 4.32 3.85 1mn0A1 THR 28 HG23 -0.15 0.05 -0.10 -0.04 1.22 0.98 1mn0A1 ASN 29 H 0.09 0.21 0.24 -0.55 8.53 8.52 1mn0A1 ASN 29 HA 0.01 0.11 0.59 -0.75 4.76 4.71 1mn0A1 ASN 29 HB2 0.53 0.29 0.22 -0.04 2.88 3.88 1mn0A1 ASN 29 HB3 0.46 -0.02 0.05 -0.04 2.79 3.24 1mn0A1 ASN 29 HD21 0.26 0.00 0.05 -0.04 7.03 7.30 1mn0A1 ASN 29 HD22 0.38 0.56 0.12 -0.04 7.74 8.76 1mn0A1 LEU 30 H 0.05 0.02 -0.23 -0.55 8.37 7.66 1mn0A1 LEU 30 HA 0.14 0.16 0.45 -0.75 4.35 4.34 1mn0A1 LEU 30 HB2 0.09 -0.07 -0.01 -0.04 1.64 1.61 1mn0A1 LEU 30 HB3 0.05 -0.08 0.08 -0.04 1.64 1.65 1mn0A1 LEU 30 HG -0.00 0.20 -0.30 -0.04 1.64 1.50 1mn0A1 LEU 30 HD13 0.05 -0.00 -0.30 -0.04 0.93 0.64 1mn0A1 LEU 30 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 1mn0A1 GLY 31 H 0.25 0.63 0.34 -0.55 8.43 9.10 1mn0A1 GLY 31 HA2 0.19 0.14 0.41 -0.51 4.01 4.24 1mn0A1 GLY 31 HA3 -0.01 0.21 0.56 -0.51 4.01 4.25 1mn0A1 ALA 32 H -0.70 0.19 -0.31 -0.55 8.40 7.03 1mn0A1 ALA 32 HA -1.84 -0.01 0.30 -0.75 4.34 2.05 1mn0A1 ALA 32 HB3 -1.63 -0.00 0.03 -0.04 1.41 -0.23 1mn0A1 ARG 33 H -0.47 0.41 -0.07 -0.55 8.46 7.78 1mn0A1 ARG 33 HA -0.12 0.27 0.99 -0.75 4.34 4.72 1mn0A1 ARG 33 HB2 -0.12 -0.01 -0.40 -0.04 1.90 1.32 1mn0A1 ARG 33 HB3 -0.24 0.10 -0.29 -0.04 1.80 1.33 1mn0A1 ARG 33 HG2 -0.27 -0.29 -0.51 -0.04 1.67 0.56 1mn0A1 ARG 33 HG3 -0.16 0.22 -0.42 -0.04 1.67 1.26 1mn0A1 ARG 33 HD2 -0.89 -0.21 -0.16 -0.04 3.22 1.92 1mn0A1 ARG 33 HD3 -0.44 0.28 -0.09 -0.04 3.22 2.93 1mn0A1 ILE 34 H -0.07 0.53 0.27 -0.55 8.25 8.42 1mn0A1 ILE 34 HA -0.26 0.13 0.86 -0.75 4.18 4.15 1mn0A1 ILE 34 HB -0.38 -0.02 0.09 -0.04 1.89 1.54 1mn0A1 ILE 34 HG12 -0.60 -0.06 -0.26 -0.04 1.49 0.54 1mn0A1 ILE 34 HG13 -1.16 0.16 0.16 -0.04 1.21 0.32 1mn0A1 ILE 34 HG23 -0.13 0.03 0.08 -0.04 0.93 0.86 1mn0A1 ILE 34 HD13 -1.81 -0.02 -0.06 -0.04 0.88 -1.05 1mn0A1 VAL 35 H -0.45 0.61 0.34 -0.55 8.24 8.19 1mn0A1 VAL 35 HA -0.03 0.21 0.85 -0.75 4.13 4.41 1mn0A1 VAL 35 HB -0.32 -0.06 -0.14 -0.04 2.12 1.57 1mn0A1 VAL 35 HG13 0.04 -0.04 -0.19 -0.04 0.97 0.75 1mn0A1 VAL 35 HG23 -0.31 0.01 -0.25 -0.04 0.95 0.37 1mn0A1 ASP 36 H -0.39 0.27 0.26 -0.55 8.40 7.98 1mn0A1 ASP 36 HA -0.08 0.20 0.54 -0.75 4.63 4.54 1mn0A1 ASP 36 HB2 -0.05 0.09 -0.39 -0.04 2.71 2.32 1mn0A1 ASP 36 HB3 -0.10 -0.07 -0.15 -0.04 2.70 2.33 1mn0A1 TRP 37 H 0.11 0.26 0.06 -0.55 7.97 7.85 1mn0A1 TRP 37 HA -0.33 0.28 0.89 -0.75 4.62 4.71 1mn0A1 TRP 37 HB2 -0.40 0.03 -0.17 -0.04 3.23 2.65 1mn0A1 TRP 37 HB3 -0.11 -0.11 0.10 -0.04 3.23 3.06 1mn0A1 TRP 37 HD1 -0.30 0.19 -0.04 -0.04 7.22 7.03 1mn0A1 TRP 37 HE1 -0.11 -0.03 -0.11 -0.04 10.20 9.90 1mn0A1 TRP 37 HE3 0.19 -0.03 -0.11 -0.04 7.59 7.60 1mn0A1 TRP 37 HZ2 0.37 0.10 0.01 -0.04 7.44 7.87 1mn0A1 TRP 37 HZ3 0.81 -0.01 -0.09 -0.04 7.13 7.80 1mn0A1 TRP 37 HH2 0.46 0.02 -0.26 -0.04 7.19 7.37 1mn0A1 GLN 38 H 0.13 0.82 0.34 -0.55 8.47 9.22 1mn0A1 GLN 38 HA -0.06 0.24 1.00 -0.75 4.36 4.79 1mn0A1 GLN 38 HB2 -0.12 0.07 -0.24 -0.04 2.15 1.82 1mn0A1 GLN 38 HB3 0.03 -0.05 -0.30 -0.04 2.02 1.65 1mn0A1 GLN 38 HG2 0.01 -0.01 -0.12 -0.04 2.40 2.25 1mn0A1 GLN 38 HG3 -0.02 -0.06 -0.17 -0.04 2.39 2.10 1mn0A1 GLN 38 HE21 -0.10 0.07 -0.10 -0.04 6.97 6.80 1mn0A1 GLN 38 HE22 -0.06 -0.07 -0.13 -0.04 7.69 7.38 1mn0A1 LYS 39 H -0.10 0.67 0.24 -0.55 8.42 8.68 1mn0A1 LYS 39 HA -0.02 0.15 0.93 -0.75 4.32 4.62 1mn0A1 LYS 39 HB2 -0.11 0.00 -0.09 -0.04 1.87 1.64 1mn0A1 LYS 39 HB3 -0.10 0.04 0.06 -0.04 1.79 1.75 1mn0A1 LYS 39 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.15 1mn0A1 LYS 39 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.44 1mn0A1 LYS 39 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 1mn0A1 LYS 39 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 1mn0A1 LYS 39 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1mn0A1 LYS 39 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1mn0A1 ASP 40 H -0.02 0.25 0.13 -0.55 8.40 8.22 1mn0A1 ASP 40 HA -0.03 0.06 0.35 -0.75 4.63 4.26 1mn0A1 ASP 40 HB2 -0.04 0.10 0.02 -0.04 2.71 2.75 1mn0A1 ASP 40 HB3 -0.03 0.02 0.19 -0.04 2.70 2.84 1mn0A1 GLY 41 H -0.06 0.05 -0.26 -0.55 8.43 7.62 1mn0A1 GLY 41 HA2 -0.11 -0.02 0.20 -0.51 4.01 3.57 1mn0A1 GLY 41 HA3 -0.09 0.09 0.35 -0.51 4.01 3.84 1mn0A1 LYS 42 H -0.11 0.50 -0.46 -0.55 8.42 7.80 1mn0A1 LYS 42 HA -0.21 0.17 0.89 -0.75 4.32 4.42 1mn0A1 LYS 42 HB2 -0.08 0.04 0.02 -0.04 1.87 1.81 1mn0A1 LYS 42 HB3 -0.08 0.02 0.10 -0.04 1.79 1.79 1mn0A1 LYS 42 HG2 -0.03 0.09 -0.33 -0.04 1.46 1.14 1mn0A1 LYS 42 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1mn0A1 LYS 42 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 1mn0A1 LYS 42 HD3 -0.03 0.08 -0.11 -0.04 1.68 1.58 1mn0A1 LYS 42 HE2 -0.01 0.17 -0.22 -0.04 2.99 2.89 1mn0A1 LYS 42 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1mn0A1 HIS 43 H -0.16 0.23 0.23 -0.55 8.41 8.16 1mn0A1 HIS 43 HA -0.02 0.08 0.69 -0.75 4.63 4.63 1mn0A1 HIS 43 HB2 0.03 0.02 0.17 -0.04 3.26 3.44 1mn0A1 HIS 43 HB3 0.04 0.15 0.07 -0.04 3.20 3.42 1mn0A1 HIS 43 HD2 -0.05 0.10 0.09 -0.04 6.97 7.07 1mn0A1 HIS 43 HE1 -0.13 -0.04 -0.11 -0.04 7.75 7.43 1mn0A1 LEU 44 H 0.05 0.77 0.46 -0.55 8.37 9.10 1mn0A1 LEU 44 HA 0.05 0.16 0.66 -0.75 4.35 4.46 1mn0A1 LEU 44 HB2 -0.10 -0.00 0.04 -0.04 1.64 1.53 1mn0A1 LEU 44 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.47 1mn0A1 LEU 44 HG -0.19 0.10 0.01 -0.04 1.64 1.52 1mn0A1 LEU 44 HD13 -0.82 -0.03 -0.15 -0.04 0.93 -0.11 1mn0A1 LEU 44 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.61 1mn0A1 ILE 45 H 0.11 0.12 0.07 -0.55 8.25 8.00 1mn0A1 ILE 45 HA 0.05 0.12 1.00 -0.75 4.18 4.59 1mn0A1 ILE 45 HB -0.13 0.09 0.07 -0.04 1.89 1.88 1mn0A1 ILE 45 HG12 0.07 -0.15 -0.10 -0.04 1.49 1.27 1mn0A1 ILE 45 HG13 -0.01 0.03 -0.37 -0.04 1.21 0.81 1mn0A1 ILE 45 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.57 1mn0A1 ILE 45 HD13 -0.15 0.04 -0.49 -0.04 0.88 0.23 1mn0A1 LEU 46 H -0.06 0.48 0.22 -0.55 8.37 8.47 1mn0A1 LEU 46 HA -0.19 0.10 0.63 -0.75 4.35 4.13 1mn0A1 LEU 46 HB2 -0.22 -0.07 0.07 -0.04 1.64 1.39 1mn0A1 LEU 46 HB3 -0.79 -0.01 -0.03 -0.04 1.64 0.76 1mn0A1 LEU 46 HG -0.18 0.01 -0.17 -0.04 1.64 1.26 1mn0A1 LEU 46 HD13 -0.77 0.06 -0.06 -0.04 0.93 0.13 1mn0A1 LEU 46 HD23 -0.34 0.02 -0.16 -0.04 0.89 0.37 1mn0A1 GLY 47 H -0.16 0.23 0.21 -0.55 8.43 8.17 1mn0A1 GLY 47 HA2 -0.22 0.05 0.46 -0.51 4.01 3.80 1mn0A1 GLY 47 HA3 -0.04 0.42 0.38 -0.51 4.01 4.26 1mn0A1 PHE 48 H -0.16 0.19 0.14 -0.55 8.34 7.96 1mn0A1 PHE 48 HA -0.33 0.14 0.90 -0.75 4.62 4.57 1mn0A1 PHE 48 HB2 -0.70 0.08 0.04 -0.04 3.15 2.53 1mn0A1 PHE 48 HB3 -0.33 -0.23 0.20 -0.04 3.06 2.66 1mn0A1 PHE 48 HD2 -1.36 -0.02 -0.01 -0.04 7.28 5.84 1mn0A1 PHE 48 HE2 -0.90 0.24 -0.06 -0.04 7.38 6.61 1mn0A1 PHE 48 HZ -0.68 -0.01 -0.13 -0.04 7.32 6.46 1mn0A1 ASP 49 H 0.12 0.07 0.18 -0.55 8.40 8.23 1mn0A1 ASP 49 HA 0.33 0.32 0.93 -0.75 4.63 5.46 1mn0A1 ASP 49 HB2 0.09 -0.04 0.08 -0.04 2.71 2.80 1mn0A1 ASP 49 HB3 0.14 0.04 0.12 -0.04 2.70 2.96 1mn0A1 SER 50 H -0.03 0.16 0.03 -0.55 8.46 8.08 1mn0A1 SER 50 HA -1.20 0.29 0.68 -0.75 4.49 3.50 1mn0A1 SER 50 HB2 -0.30 0.02 0.11 -0.04 3.95 3.74 1mn0A1 SER 50 HB3 -0.18 0.14 -0.27 -0.04 3.93 3.59 1mn0A1 ALA 51 H -0.81 0.88 0.33 -0.55 8.40 8.26 1mn0A1 ALA 51 HA -0.01 0.11 0.32 -0.75 4.34 4.01 1mn0A1 ALA 51 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 1mn0A1 LYS 52 H -0.16 0.09 -0.14 -0.55 8.42 7.66 1mn0A1 LYS 52 HA -0.07 0.11 0.32 -0.75 4.32 3.92 1mn0A1 LYS 52 HB2 -0.11 -0.04 0.07 -0.04 1.87 1.74 1mn0A1 LYS 52 HB3 -0.13 0.03 -0.10 -0.04 1.79 1.55 1mn0A1 LYS 52 HG2 -0.09 0.04 -0.05 -0.04 1.46 1.32 1mn0A1 LYS 52 HG3 -0.07 0.03 0.03 -0.04 1.46 1.40 1mn0A1 LYS 52 HD2 -0.06 -0.06 0.00 -0.04 1.69 1.52 1mn0A1 LYS 52 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.56 1mn0A1 LYS 52 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.92 1mn0A1 LYS 52 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1mn0A1 GLU 53 H -0.19 0.15 -0.39 -0.55 8.60 7.62 1mn0A1 GLU 53 HA -0.41 0.05 0.38 -0.75 4.29 3.56 1mn0A1 GLU 53 HB2 -0.33 0.10 0.16 -0.04 2.09 1.97 1mn0A1 GLU 53 HB3 -1.29 0.06 0.03 -0.04 1.99 0.74 1mn0A1 GLU 53 HG2 -0.39 0.07 0.04 -0.04 2.34 2.02 1mn0A1 GLU 53 HG3 -0.24 -0.04 0.02 -0.04 2.34 2.03 1mn0A1 TYR 54 H 0.08 0.33 -0.20 -0.55 8.29 7.95 1mn0A1 TYR 54 HA 0.08 0.11 0.42 -0.75 4.56 4.42 1mn0A1 TYR 54 HB2 0.06 0.12 0.13 -0.04 3.06 3.33 1mn0A1 TYR 54 HB3 0.10 0.07 -0.05 -0.04 2.98 3.06 1mn0A1 TYR 54 HD2 0.21 0.09 0.00 -0.04 7.15 7.41 1mn0A1 TYR 54 HE2 0.23 0.10 -0.06 -0.04 6.85 7.08 1mn0A1 LEU 55 H 0.03 0.32 -0.18 -0.55 8.37 7.99 1mn0A1 LEU 55 HA 0.00 0.09 0.41 -0.75 4.35 4.10 1mn0A1 LEU 55 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 1mn0A1 LEU 55 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.59 1mn0A1 LEU 55 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 1mn0A1 LEU 55 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1mn0A1 LEU 55 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1mn0A1 GLU 56 H -0.15 0.28 -0.34 -0.55 8.60 7.85 1mn0A1 GLU 56 HA -0.09 0.22 0.95 -0.75 4.29 4.61 1mn0A1 GLU 56 HB2 -0.20 -0.04 0.04 -0.04 2.09 1.85 1mn0A1 GLU 56 HB3 -0.14 -0.03 -0.01 -0.04 1.99 1.77 1mn0A1 GLU 56 HG2 -0.08 0.01 -0.07 -0.04 2.34 2.16 1mn0A1 GLU 56 HG3 -0.10 0.04 -0.11 -0.04 2.34 2.13 1mn0A1 LYS 57 H -0.31 0.63 0.04 -0.55 8.42 8.23 1mn0A1 LYS 57 HA -0.20 0.15 0.88 -0.75 4.32 4.40 1mn0A1 LYS 57 HB2 -0.88 0.13 0.19 -0.04 1.87 1.27 1mn0A1 LYS 57 HB3 -0.39 -0.08 -0.02 -0.04 1.79 1.27 1mn0A1 LYS 57 HG2 -0.31 0.02 -0.07 -0.04 1.46 1.05 1mn0A1 LYS 57 HG3 -0.52 -0.05 0.06 -0.04 1.46 0.91 1mn0A1 LYS 57 HD2 -0.67 0.04 0.03 -0.04 1.69 1.05 1mn0A1 LYS 57 HD3 -0.34 -0.06 0.05 -0.04 1.68 1.28 1mn0A1 LYS 57 HE2 -0.45 -0.05 0.03 -0.04 2.99 2.49 1mn0A1 LYS 57 HE3 -1.09 -0.08 0.07 -0.04 2.99 1.85 1mn0A1 ASP 58 H -0.08 0.30 0.07 -0.55 8.40 8.15 1mn0A1 ASP 58 HA -0.00 0.08 0.50 -0.75 4.63 4.45 1mn0A1 ASP 58 HB2 0.01 0.13 -0.13 -0.04 2.71 2.68 1mn0A1 ASP 58 HB3 0.20 -0.03 0.02 -0.04 2.70 2.84 1mn0A1 ALA 59 H -0.07 0.12 0.05 -0.55 8.40 7.95 1mn0A1 ALA 59 HA 0.24 0.17 0.57 -0.75 4.34 4.57 1mn0A1 ALA 59 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 1mn0A1 TYR 60 H 0.07 -0.01 -0.28 -0.55 8.29 7.52 1mn0A1 TYR 60 HA -0.05 0.24 0.75 -0.75 4.56 4.74 1mn0A1 TYR 60 HB2 -0.06 -0.01 -0.01 -0.04 3.06 2.94 1mn0A1 TYR 60 HB3 -0.77 -0.02 -0.09 -0.04 2.98 2.05 1mn0A1 TYR 60 HD2 -0.25 0.03 -0.08 -0.04 7.15 6.81 1mn0A1 TYR 60 HE2 -0.33 0.04 -0.07 -0.04 6.85 6.45 1mn0A1 PRO 61 HA 0.50 0.11 0.39 -0.51 4.44 4.93 1mn0A1 PRO 61 HB2 0.26 0.05 -0.00 -0.04 2.28 2.54 1mn0A1 PRO 61 HB3 0.32 -0.01 0.00 -0.04 2.02 2.29 1mn0A1 PRO 61 HG2 0.16 0.08 -0.03 -0.04 2.03 2.21 1mn0A1 PRO 61 HG3 0.26 -0.02 -0.04 -0.04 2.03 2.19 1mn0A1 PRO 61 HD2 0.32 0.29 -0.32 -0.04 3.68 3.92 1mn0A1 PRO 61 HD3 0.36 -0.03 -0.03 -0.04 3.65 3.91 1mn0A1 GLY 62 H 0.24 0.43 -0.17 -0.55 8.43 8.39 1mn0A1 GLY 62 HA2 0.09 -0.18 0.27 -0.51 4.01 3.68 1mn0A1 GLY 62 HA3 0.05 0.42 0.55 -0.51 4.01 4.52 1mn0A1 ALA 63 H 0.14 0.49 -0.55 -0.55 8.40 7.93 1mn0A1 ALA 63 HA -0.01 0.14 0.40 -0.75 4.34 4.11 1mn0A1 ALA 63 HB3 0.12 0.05 -0.00 -0.04 1.41 1.53 1mn0A1 THR 64 H -0.05 0.69 0.21 -0.55 8.28 8.57 1mn0A1 THR 64 HA 0.09 0.08 0.73 -0.75 4.39 4.55 1mn0A1 THR 64 HB -0.17 0.05 0.04 -0.04 4.32 4.20 1mn0A1 THR 64 HG23 0.18 -0.05 -0.20 -0.04 1.22 1.11 1mn0A1 VAL 65 H 0.03 0.64 0.30 -0.55 8.24 8.66 1mn0A1 VAL 65 HA 0.07 0.15 0.86 -0.75 4.13 4.47 1mn0A1 VAL 65 HB -0.22 -0.01 0.01 -0.04 2.12 1.86 1mn0A1 VAL 65 HG13 -0.26 0.02 -0.21 -0.04 0.97 0.49 1mn0A1 VAL 65 HG23 -0.25 -0.00 -0.14 -0.04 0.95 0.52 1mn0A1 GLY 66 H 0.08 0.43 0.05 -0.55 8.43 8.44 1mn0A1 GLY 66 HA2 -0.10 0.01 -0.36 -0.51 4.01 3.06 1mn0A1 GLY 66 HA3 -0.14 0.13 0.25 -0.51 4.01 3.74 1mn0A1 PRO 67 HA -0.33 0.08 0.24 -0.51 4.44 3.92 1mn0A1 PRO 67 HB2 -0.28 0.09 -0.11 -0.04 2.28 1.94 1mn0A1 PRO 67 HB3 0.16 0.04 0.06 -0.04 2.02 2.25 1mn0A1 PRO 67 HG2 -1.47 0.09 0.06 -0.04 2.03 0.67 1mn0A1 PRO 67 HG3 -0.29 0.02 0.04 -0.04 2.03 1.76 1mn0A1 PRO 67 HD2 -0.50 0.15 0.35 -0.04 3.68 3.63 1mn0A1 PRO 67 HD3 -0.18 0.09 0.16 -0.04 3.65 3.67 1mn0A1 THR 68 H -0.06 0.26 -0.19 -0.55 8.28 7.73 1mn0A1 THR 68 HA -0.13 0.22 0.86 -0.75 4.39 4.58 1mn0A1 THR 68 HB 0.04 0.09 -0.17 -0.04 4.32 4.23 1mn0A1 THR 68 HG23 0.13 0.00 -0.31 -0.04 1.22 1.00 1mn0A1 ALA 69 H -0.08 0.79 0.14 -0.55 8.40 8.70 1mn0A1 ALA 69 HA 0.14 -0.02 0.55 -0.75 4.34 4.26 1mn0A1 ALA 69 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 1mn0A1 GLY 70 H 0.39 0.04 0.12 -0.55 8.43 8.44 1mn0A1 GLY 70 HA2 -0.14 0.03 0.28 -0.51 4.01 3.67 1mn0A1 GLY 70 HA3 -0.03 0.24 0.76 -0.51 4.01 4.47 1mn0A1 ARG 71 H -0.11 0.17 0.13 -0.55 8.46 8.10 1mn0A1 ARG 71 HA -0.10 0.36 1.02 -0.75 4.34 4.87 1mn0A1 ARG 71 HB2 -0.08 -0.03 -0.02 -0.04 1.90 1.74 1mn0A1 ARG 71 HB3 -0.08 -0.01 -0.13 -0.04 1.80 1.54 1mn0A1 ARG 71 HG2 -0.18 -0.03 -0.14 -0.04 1.67 1.28 1mn0A1 ARG 71 HG3 -0.16 -0.08 0.01 -0.04 1.67 1.40 1mn0A1 ARG 71 HD2 -0.11 0.16 -0.06 -0.04 3.22 3.17 1mn0A1 ARG 71 HD3 -0.08 0.02 -0.15 -0.04 3.22 2.97 1mn0A1 ILE 72 H -0.03 0.70 0.27 -0.55 8.25 8.63 1mn0A1 ILE 72 HA -0.02 0.10 0.95 -0.75 4.18 4.46 1mn0A1 ILE 72 HB -0.01 -0.02 0.07 -0.04 1.89 1.90 1mn0A1 ILE 72 HG12 -0.00 -0.05 -0.12 -0.04 1.49 1.28 1mn0A1 ILE 72 HG13 0.00 0.03 -0.46 -0.04 1.21 0.73 1mn0A1 ILE 72 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 1mn0A1 ILE 72 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 1mn0A1 LYS 73 H -0.02 0.15 0.07 -0.55 8.42 8.07 1mn0A1 LYS 73 HA -0.02 -0.01 0.41 -0.75 4.32 3.95 1mn0A1 LYS 73 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.88 1mn0A1 LYS 73 HB3 -0.02 0.03 0.13 -0.04 1.79 1.88 1mn0A1 LYS 73 HG2 -0.01 0.06 -0.29 -0.04 1.46 1.18 1mn0A1 LYS 73 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1mn0A1 LYS 73 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1mn0A1 LYS 73 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 1mn0A1 LYS 73 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1mn0A1 LYS 73 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 1mn0A1 ASP 74 H -0.01 0.08 0.06 -0.55 8.40 7.98 1mn0A1 ASP 74 HA -0.01 0.07 0.32 -0.75 4.63 4.26 1mn0A1 ASP 74 HB2 -0.01 0.15 -0.25 -0.04 2.71 2.56 1mn0A1 ASP 74 HB3 -0.01 0.02 0.16 -0.04 2.70 2.83 1mn0A1 GLY 75 H -0.01 0.30 -0.56 -0.55 8.43 7.61 1mn0A1 GLY 75 HA2 -0.02 -0.10 0.20 -0.51 4.01 3.57 1mn0A1 GLY 75 HA3 -0.02 0.15 0.29 -0.51 4.01 3.92 1mn0A1 LEU 76 H -0.01 0.45 -0.33 -0.55 8.37 7.93 1mn0A1 LEU 76 HA -0.00 0.33 1.02 -0.75 4.35 4.95 1mn0A1 LEU 76 HB2 -0.01 0.05 -0.08 -0.04 1.64 1.56 1mn0A1 LEU 76 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 1mn0A1 LEU 76 HG -0.00 0.03 -0.12 -0.04 1.64 1.51 1mn0A1 LEU 76 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1mn0A1 LEU 76 HD23 0.01 0.00 -0.27 -0.04 0.89 0.60 1mn0A1 VAL 77 H 0.03 0.66 0.36 -0.55 8.24 8.74 1mn0A1 VAL 77 HA 0.01 0.14 0.89 -0.75 4.13 4.42 1mn0A1 VAL 77 HB 0.01 -0.01 -0.03 -0.04 2.12 2.04 1mn0A1 VAL 77 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.63 1mn0A1 VAL 77 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.76 1mn0A1 LYS 78 H 0.03 0.16 0.11 -0.55 8.42 8.17 1mn0A1 LYS 78 HA 0.11 0.38 0.97 -0.75 4.32 5.02 1mn0A1 LYS 78 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 1mn0A1 LYS 78 HB3 0.05 -0.10 -0.22 -0.04 1.79 1.48 1mn0A1 LYS 78 HG2 0.04 0.04 -0.37 -0.04 1.46 1.12 1mn0A1 LYS 78 HG3 0.03 -0.02 -0.31 -0.04 1.46 1.12 1mn0A1 LYS 78 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.55 1mn0A1 LYS 78 HD3 0.02 0.03 -0.14 -0.04 1.68 1.54 1mn0A1 LYS 78 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 1mn0A1 LYS 78 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1mn0A1 ILE 79 H 0.23 1.20 0.25 -0.55 8.25 9.38 1mn0A1 ILE 79 HA 0.03 0.10 0.86 -0.75 4.18 4.42 1mn0A1 ILE 79 HB -0.18 0.08 -0.02 -0.04 1.89 1.73 1mn0A1 ILE 79 HG12 -0.06 0.01 -0.18 -0.04 1.49 1.21 1mn0A1 ILE 79 HG13 -0.04 -0.03 -0.67 -0.04 1.21 0.42 1mn0A1 ILE 79 HG23 -0.07 0.03 -0.23 -0.04 0.93 0.62 1mn0A1 ILE 79 HD13 -0.36 0.03 -0.15 -0.04 0.88 0.35 1mn0A1 SER 80 H 0.04 0.18 0.07 -0.55 8.46 8.20 1mn0A1 SER 80 HA 0.04 0.04 0.32 -0.75 4.49 4.13 1mn0A1 SER 80 HB2 0.06 0.06 -0.14 -0.04 3.95 3.89 1mn0A1 SER 80 HB3 0.04 0.04 0.20 -0.04 3.93 4.17 1mn0A1 GLY 81 H 0.05 0.05 -0.39 -0.55 8.43 7.59 1mn0A1 GLY 81 HA2 0.03 -0.01 0.17 -0.51 4.01 3.69 1mn0A1 GLY 81 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 1mn0A1 LYS 82 H 0.11 0.88 -0.50 -0.55 8.42 8.36 1mn0A1 LYS 82 HA -0.01 0.18 1.14 -0.75 4.32 4.88 1mn0A1 LYS 82 HB2 0.04 0.02 -0.04 -0.04 1.87 1.84 1mn0A1 LYS 82 HB3 0.19 0.04 0.06 -0.04 1.79 2.04 1mn0A1 LYS 82 HG2 -0.25 0.07 0.06 -0.04 1.46 1.30 1mn0A1 LYS 82 HG3 -0.11 -0.05 0.05 -0.04 1.46 1.32 1mn0A1 LYS 82 HD2 -0.11 -0.03 -0.02 -0.04 1.69 1.48 1mn0A1 LYS 82 HD3 -1.03 0.05 -0.08 -0.04 1.68 0.59 1mn0A1 LYS 82 HE2 -0.29 -0.02 0.01 -0.04 2.99 2.65 1mn0A1 LYS 82 HE3 -0.21 -0.00 0.03 -0.04 2.99 2.76 1mn0A1 ASP 83 H -0.07 0.13 0.17 -0.55 8.40 8.09 1mn0A1 ASP 83 HA 0.05 0.15 0.62 -0.75 4.63 4.70 1mn0A1 ASP 83 HB2 -0.07 -0.04 0.14 -0.04 2.71 2.70 1mn0A1 ASP 83 HB3 -0.04 0.03 -0.11 -0.04 2.70 2.55 1mn0A1 TYR 84 H 0.15 0.73 0.41 -0.55 8.29 9.02 1mn0A1 TYR 84 HA -0.03 0.16 1.02 -0.75 4.56 4.96 1mn0A1 TYR 84 HB2 -0.05 -0.05 0.03 -0.04 3.06 2.95 1mn0A1 TYR 84 HB3 -0.07 0.10 -0.08 -0.04 2.98 2.88 1mn0A1 TYR 84 HD2 -0.02 0.09 -0.14 -0.04 7.15 7.04 1mn0A1 TYR 84 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 1mn0A1 ILE 85 H 0.01 0.14 0.13 -0.55 8.25 7.99 1mn0A1 ILE 85 HA -0.01 0.28 0.93 -0.75 4.18 4.63 1mn0A1 ILE 85 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1mn0A1 ILE 85 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 1mn0A1 ILE 85 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 1mn0A1 ILE 85 HG23 -0.01 0.08 -0.08 -0.04 0.93 0.88 1mn0A1 ILE 85 HD13 -0.01 0.01 -0.31 -0.04 0.88 0.53 1mn0A1 LEU 86 H -0.05 0.68 0.31 -0.55 8.37 8.75 1mn0A1 LEU 86 HA -0.13 0.14 0.61 -0.75 4.35 4.21 1mn0A1 LEU 86 HB2 -0.10 -0.09 -0.00 -0.04 1.64 1.41 1mn0A1 LEU 86 HB3 -0.21 0.01 0.09 -0.04 1.64 1.49 1mn0A1 LEU 86 HG -0.19 0.11 -0.08 -0.04 1.64 1.44 1mn0A1 LEU 86 HD13 -0.30 -0.05 -0.15 -0.04 0.93 0.39 1mn0A1 LEU 86 HD23 -0.75 0.01 -0.29 -0.04 0.89 -0.18 1mn0A1 ASN 87 H -0.00 0.50 0.18 -0.55 8.53 8.67 1mn0A1 ASN 87 HA 0.02 0.02 0.44 -0.75 4.76 4.49 1mn0A1 ASN 87 HB2 0.07 -0.03 0.17 -0.04 2.88 3.05 1mn0A1 ASN 87 HB3 0.10 0.04 0.19 -0.04 2.79 3.08 1mn0A1 ASN 87 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 1mn0A1 ASN 87 HD22 0.04 0.02 0.04 -0.04 7.74 7.79 1mn0A1 GLN 88 H 0.02 0.16 0.13 -0.55 8.47 8.23 1mn0A1 GLN 88 HA 0.02 0.13 0.61 -0.75 4.36 4.37 1mn0A1 GLN 88 HB2 0.01 -0.07 0.11 -0.04 2.15 2.15 1mn0A1 GLN 88 HB3 0.01 0.14 -0.10 -0.04 2.02 2.03 1mn0A1 GLN 88 HG2 -0.00 0.09 -0.45 -0.04 2.40 2.00 1mn0A1 GLN 88 HG3 0.00 0.18 -0.25 -0.04 2.39 2.28 1mn0A1 GLN 88 HE21 -0.00 -0.11 0.01 -0.04 6.97 6.84 1mn0A1 GLN 88 HE22 -0.00 0.30 0.09 -0.04 7.69 8.04 1mn0A1 ASN 89 H 0.03 0.22 0.19 -0.55 8.53 8.42 1mn0A1 ASN 89 HA 0.04 0.27 1.05 -0.75 4.76 5.36 1mn0A1 ASN 89 HB2 0.08 0.02 0.10 -0.04 2.88 3.04 1mn0A1 ASN 89 HB3 0.07 -0.12 -0.14 -0.04 2.79 2.56 1mn0A1 ASN 89 HD21 0.15 0.38 -0.05 -0.04 7.03 7.46 1mn0A1 ASN 89 HD22 0.16 -0.01 -0.23 -0.04 7.74 7.61 1mn0A1 GLU 90 H 0.02 0.47 -0.29 -0.55 8.60 8.25 1mn0A1 GLU 90 HA 0.02 0.12 0.61 -0.75 4.29 4.29 1mn0A1 GLU 90 HB2 0.01 0.05 -0.19 -0.04 2.09 1.92 1mn0A1 GLU 90 HB3 -0.01 -0.09 -0.01 -0.04 1.99 1.84 1mn0A1 GLU 90 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 1mn0A1 GLU 90 HG3 0.02 0.05 0.03 -0.04 2.34 2.39 1mn0A1 GLY 91 H 0.02 0.17 -0.06 -0.55 8.43 8.01 1mn0A1 GLY 91 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1mn0A1 GLY 91 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1mn0A1 PRO 92 HA 0.00 0.17 0.42 -0.51 4.44 4.52 1mn0A1 PRO 92 HB2 -0.01 -0.09 0.05 -0.04 2.28 2.20 1mn0A1 PRO 92 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1mn0A1 PRO 92 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.01 1mn0A1 PRO 92 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1mn0A1 PRO 92 HD2 -0.00 0.13 0.26 -0.04 3.68 4.03 1mn0A1 PRO 92 HD3 0.00 0.11 0.14 -0.04 3.65 3.85 1mn0A1 GLN 93 H -0.01 0.50 -0.24 -0.55 8.47 8.18 1mn0A1 GLN 93 HA -0.01 0.09 0.74 -0.75 4.36 4.42 1mn0A1 GLN 93 HB2 -0.02 0.26 0.03 -0.04 2.15 2.37 1mn0A1 GLN 93 HB3 -0.03 -0.05 -0.32 -0.04 2.02 1.57 1mn0A1 GLN 93 HG2 -0.04 0.08 -0.16 -0.04 2.40 2.24 1mn0A1 GLN 93 HG3 -0.03 -0.05 -0.37 -0.04 2.39 1.89 1mn0A1 GLN 93 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1mn0A1 GLN 93 HE22 -0.02 0.16 0.02 -0.04 7.69 7.80 1mn0A1 THR 94 H -0.01 0.40 0.23 -0.55 8.28 8.35 1mn0A1 THR 94 HA 0.03 0.14 0.80 -0.75 4.39 4.60 1mn0A1 THR 94 HB 0.01 -0.12 0.16 -0.04 4.32 4.33 1mn0A1 THR 94 HG23 0.09 0.00 -0.23 -0.04 1.22 1.05 1mn0A1 LEU 95 H 0.02 0.17 0.01 -0.55 8.37 8.02 1mn0A1 LEU 95 HA -0.16 0.26 0.81 -0.75 4.35 4.51 1mn0A1 LEU 95 HB2 -0.11 0.02 -0.15 -0.04 1.64 1.36 1mn0A1 LEU 95 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 1mn0A1 LEU 95 HG -0.30 0.04 -0.46 -0.04 1.64 0.88 1mn0A1 LEU 95 HD13 -0.69 -0.01 -0.17 -0.04 0.93 0.02 1mn0A1 LEU 95 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.69 1mn0A1 HIS 96 H -0.18 0.50 0.12 -0.55 8.41 8.30 1mn0A1 HIS 96 HA -0.04 0.08 0.41 -0.75 4.63 4.33 1mn0A1 HIS 96 HB2 -0.07 0.14 -0.17 -0.04 3.26 3.12 1mn0A1 HIS 96 HB3 -0.11 -0.02 0.16 -0.04 3.20 3.19 1mn0A1 HIS 96 HD2 -1.56 0.04 -0.13 -0.04 6.97 5.27 1mn0A1 HIS 96 HE1 -0.10 0.04 -0.07 -0.04 7.75 7.57 1mn0A1 GLY 97 H 0.13 0.12 -0.29 -0.55 8.43 7.84 1mn0A1 GLY 97 HA2 0.29 -0.07 0.15 -0.51 4.01 3.87 1mn0A1 GLY 97 HA3 0.12 0.24 0.29 -0.51 4.01 4.15 1mn0A1 GLY 98 H 0.15 0.20 -0.42 -0.55 8.43 7.81 1mn0A1 GLY 98 HA2 0.12 -0.08 0.22 -0.51 4.01 3.75 1mn0A1 GLY 98 HA3 0.15 0.16 0.65 -0.51 4.01 4.46 1mn0A1 GLU 99 H 0.10 0.06 0.02 -0.55 8.60 8.23 1mn0A1 GLU 99 HA 0.12 0.06 0.41 -0.75 4.29 4.12 1mn0A1 GLU 99 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1mn0A1 GLU 99 HB3 0.06 0.00 0.07 -0.04 1.99 2.09 1mn0A1 GLU 99 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1mn0A1 GLU 99 HG3 0.04 0.06 -0.33 -0.04 2.34 2.07 1mn0A1 GLU 100 H 0.05 0.11 0.15 -0.55 8.60 8.37 1mn0A1 GLU 100 HA -0.06 0.01 0.33 -0.75 4.29 3.82 1mn0A1 GLU 100 HB2 0.02 0.13 -0.16 -0.04 2.09 2.03 1mn0A1 GLU 100 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1mn0A1 GLU 100 HG2 0.02 -0.10 -0.13 -0.04 2.34 2.08 1mn0A1 GLU 100 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 1mn0A1 SER 101 H 0.14 0.08 -0.35 -0.55 8.46 7.79 1mn0A1 SER 101 HA 0.08 0.17 0.43 -0.75 4.49 4.42 1mn0A1 SER 101 HB2 0.22 0.27 -0.23 -0.04 3.95 4.17 1mn0A1 SER 101 HB3 0.41 -0.03 0.13 -0.04 3.93 4.40 1mn0A1 ILE 102 H 0.16 0.28 0.09 -0.55 8.25 8.23 1mn0A1 ILE 102 HA 0.09 0.07 0.35 -0.75 4.18 3.94 1mn0A1 ILE 102 HB 0.36 -0.00 -0.04 -0.04 1.89 2.16 1mn0A1 ILE 102 HG12 0.20 0.11 -0.08 -0.04 1.49 1.69 1mn0A1 ILE 102 HG13 0.34 0.22 -0.30 -0.04 1.21 1.44 1mn0A1 ILE 102 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 1mn0A1 ILE 102 HD13 0.29 -0.03 -0.43 -0.04 0.88 0.67 1mn0A1 HIS 103 H 0.56 0.06 -0.37 -0.55 8.41 8.12 1mn0A1 HIS 103 HA 0.16 0.14 0.63 -0.75 4.63 4.80 1mn0A1 HIS 103 HB2 0.07 0.10 0.08 -0.04 3.26 3.48 1mn0A1 HIS 103 HB3 0.13 0.17 0.05 -0.04 3.20 3.50 1mn0A1 HIS 103 HD2 -0.16 0.13 -0.30 -0.04 6.97 6.60 1mn0A1 HIS 103 HE1 0.16 0.05 -0.01 -0.04 7.75 7.91 1mn0A1 THR 104 H -0.22 0.52 -0.42 -0.55 8.28 7.61 1mn0A1 THR 104 HA -0.10 0.20 0.78 -0.75 4.39 4.52 1mn0A1 THR 104 HB -0.12 -0.07 0.08 -0.04 4.32 4.18 1mn0A1 THR 104 HG23 -0.58 -0.04 -0.14 -0.04 1.22 0.41 1mn0A1 LYS 105 H 0.12 0.28 -0.28 -0.55 8.42 7.99 1mn0A1 LYS 105 HA 0.04 0.18 0.92 -0.75 4.32 4.70 1mn0A1 LYS 105 HB2 -0.04 0.02 -0.06 -0.04 1.87 1.75 1mn0A1 LYS 105 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.72 1mn0A1 LYS 105 HG2 -0.00 0.09 -0.13 -0.04 1.46 1.37 1mn0A1 LYS 105 HG3 -0.08 -0.05 -0.08 -0.04 1.46 1.21 1mn0A1 LYS 105 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.54 1mn0A1 LYS 105 HD3 -0.02 0.03 -0.20 -0.04 1.68 1.45 1mn0A1 LYS 105 HE2 -0.02 0.22 -0.07 -0.04 2.99 3.08 1mn0A1 LYS 105 HE3 -0.04 -0.10 -0.03 -0.04 2.99 2.78 1mn0A1 LEU 106 H 0.08 0.15 0.14 -0.55 8.37 8.19 1mn0A1 LEU 106 HA 0.25 0.06 0.54 -0.75 4.35 4.44 1mn0A1 LEU 106 HB2 0.09 -0.03 0.17 -0.04 1.64 1.84 1mn0A1 LEU 106 HB3 0.16 0.05 -0.03 -0.04 1.64 1.78 1mn0A1 LEU 106 HG 0.09 0.02 -0.06 -0.04 1.64 1.65 1mn0A1 LEU 106 HD13 0.08 0.04 -0.05 -0.04 0.93 0.95 1mn0A1 LEU 106 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.83 1mn0A1 TRP 107 H 0.60 0.54 0.33 -0.55 7.97 8.90 1mn0A1 TRP 107 HA 0.11 0.11 0.79 -0.75 4.62 4.87 1mn0A1 TRP 107 HB2 0.28 -0.08 0.20 -0.04 3.23 3.58 1mn0A1 TRP 107 HB3 0.27 0.07 0.10 -0.04 3.23 3.63 1mn0A1 TRP 107 HD1 0.02 0.19 0.08 -0.04 7.22 7.47 1mn0A1 TRP 107 HE1 0.01 0.39 0.03 -0.04 10.20 10.60 1mn0A1 TRP 107 HE3 0.18 -0.07 -0.63 -0.04 7.59 7.03 1mn0A1 TRP 107 HZ2 0.06 0.00 -0.22 -0.04 7.44 7.24 1mn0A1 TRP 107 HZ3 0.09 0.02 -0.34 -0.04 7.13 6.86 1mn0A1 TRP 107 HH2 0.10 -0.03 -0.24 -0.04 7.19 6.98 1mn0A1 THR 108 H 0.24 0.50 0.41 -0.55 8.28 8.88 1mn0A1 THR 108 HA 0.19 0.12 0.70 -0.75 4.39 4.64 1mn0A1 THR 108 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 1mn0A1 THR 108 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1mn0A1 TYR 109 H -0.17 0.25 0.26 -0.55 8.29 8.07 1mn0A1 TYR 109 HA -0.06 0.36 0.76 -0.75 4.56 4.86 1mn0A1 TYR 109 HB2 -0.66 -0.02 -0.15 -0.04 3.06 2.18 1mn0A1 TYR 109 HB3 -0.32 0.06 -0.28 -0.04 2.98 2.40 1mn0A1 TYR 109 HD2 -0.03 0.04 -0.32 -0.04 7.15 6.81 1mn0A1 TYR 109 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 1mn0A1 GLU 110 H -0.01 0.52 0.29 -0.55 8.60 8.85 1mn0A1 GLU 110 HA -0.09 0.11 0.82 -0.75 4.29 4.38 1mn0A1 GLU 110 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1mn0A1 GLU 110 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.92 1mn0A1 GLU 110 HG2 -0.08 0.04 0.07 -0.04 2.34 2.33 1mn0A1 GLU 110 HG3 -0.07 -0.02 -0.29 -0.04 2.34 1.92 1mn0A1 VAL 111 H 0.03 0.17 0.17 -0.55 8.24 8.06 1mn0A1 VAL 111 HA 0.01 0.26 0.95 -0.75 4.13 4.60 1mn0A1 VAL 111 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 1mn0A1 VAL 111 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 1mn0A1 VAL 111 HG23 0.14 -0.00 -0.09 -0.04 0.95 0.96 1mn0A1 THR 112 H 0.01 0.99 0.40 -0.55 8.28 9.12 1mn0A1 THR 112 HA 0.01 0.12 0.86 -0.75 4.39 4.63 1mn0A1 THR 112 HB 0.00 -0.05 0.11 -0.04 4.32 4.35 1mn0A1 THR 112 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 1mn0A1 ASP 113 H 0.01 0.23 0.12 -0.55 8.40 8.21 1mn0A1 ASP 113 HA 0.02 0.13 1.03 -0.75 4.63 5.05 1mn0A1 ASP 113 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 1mn0A1 ASP 113 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 1mn0A1 LEU 114 H 0.01 0.74 0.42 -0.55 8.37 9.00 1mn0A1 LEU 114 HA 0.00 0.19 0.89 -0.75 4.35 4.69 1mn0A1 LEU 114 HB2 0.00 0.15 0.13 -0.04 1.64 1.89 1mn0A1 LEU 114 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 1mn0A1 LEU 114 HG 0.01 -0.03 -0.31 -0.04 1.64 1.26 1mn0A1 LEU 114 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1mn0A1 LEU 114 HD23 0.00 0.03 -0.07 -0.04 0.89 0.80 1mn0A1 GLY 115 H 0.01 0.12 -0.20 -0.55 8.43 7.81 1mn0A1 GLY 115 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 1mn0A1 GLY 115 HA3 0.00 0.13 0.67 -0.51 4.01 4.30 1mn0A1 ALA 116 H -0.01 0.33 0.19 -0.55 8.40 8.36 1mn0A1 ALA 116 HA -0.02 0.08 0.52 -0.75 4.34 4.16 1mn0A1 ALA 116 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 1mn0A1 GLU 117 H -0.01 0.16 -0.53 -0.55 8.60 7.68 1mn0A1 GLU 117 HA -0.02 0.30 0.98 -0.75 4.29 4.79 1mn0A1 GLU 117 HB2 -0.01 -0.04 -0.16 -0.04 2.09 1.83 1mn0A1 GLU 117 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.89 1mn0A1 GLU 117 HG2 0.03 0.03 -0.40 -0.04 2.34 1.96 1mn0A1 GLU 117 HG3 0.03 0.01 -0.18 -0.04 2.34 2.15 1mn0A1 VAL 118 H 0.06 0.64 0.31 -0.55 8.24 8.69 1mn0A1 VAL 118 HA 0.04 0.16 1.29 -0.75 4.13 4.86 1mn0A1 VAL 118 HB 0.10 0.02 0.06 -0.04 2.12 2.27 1mn0A1 VAL 118 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 1mn0A1 VAL 118 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 1mn0A1 GLN 119 H 0.03 0.84 0.41 -0.55 8.47 9.20 1mn0A1 GLN 119 HA 0.04 0.31 1.20 -0.75 4.36 5.16 1mn0A1 GLN 119 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1mn0A1 GLN 119 HB3 0.00 0.03 -0.11 -0.04 2.02 1.90 1mn0A1 GLN 119 HG2 0.02 0.05 -0.15 -0.04 2.40 2.28 1mn0A1 GLN 119 HG3 0.03 -0.10 -0.40 -0.04 2.39 1.87 1mn0A1 GLN 119 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 1mn0A1 GLN 119 HE22 0.00 -0.02 -0.15 -0.04 7.69 7.48 1mn0A1 VAL 120 H -0.05 0.73 0.30 -0.55 8.24 8.67 1mn0A1 VAL 120 HA -0.12 0.15 0.91 -0.75 4.13 4.32 1mn0A1 VAL 120 HB -0.25 -0.00 0.18 -0.04 2.12 2.00 1mn0A1 VAL 120 HG13 -0.67 -0.01 -0.19 -0.04 0.97 0.05 1mn0A1 VAL 120 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 1mn0A1 LYS 121 H -0.11 0.72 0.27 -0.55 8.42 8.74 1mn0A1 LYS 121 HA -0.04 0.17 0.99 -0.75 4.32 4.69 1mn0A1 LYS 121 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.79 1mn0A1 LYS 121 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.89 1mn0A1 LYS 121 HG2 0.08 0.10 -0.30 -0.04 1.46 1.30 1mn0A1 LYS 121 HG3 0.05 -0.01 -0.10 -0.04 1.46 1.37 1mn0A1 LYS 121 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 1mn0A1 LYS 121 HD3 0.05 -0.02 -0.14 -0.04 1.68 1.53 1mn0A1 LYS 121 HE2 0.07 0.03 -0.12 -0.04 2.99 2.93 1mn0A1 LYS 121 HE3 0.05 -0.01 -0.10 -0.04 2.99 2.90 1mn0A1 PHE 122 H 0.19 0.72 0.37 -0.55 8.34 9.07 1mn0A1 PHE 122 HA 0.25 0.29 1.11 -0.75 4.62 5.51 1mn0A1 PHE 122 HB2 -0.23 -0.01 0.21 -0.04 3.15 3.08 1mn0A1 PHE 122 HB3 0.20 0.02 0.07 -0.04 3.06 3.31 1mn0A1 PHE 122 HD2 -0.04 0.17 0.02 -0.04 7.28 7.39 1mn0A1 PHE 122 HE2 -0.25 -0.06 -0.20 -0.04 7.38 6.83 1mn0A1 PHE 122 HZ -0.24 -0.05 -0.29 -0.04 7.32 6.69 1mn0A1 SER 123 H 0.50 0.68 0.38 -0.55 8.46 9.47 1mn0A1 SER 123 HA 0.41 0.35 1.20 -0.75 4.49 5.70 1mn0A1 SER 123 HB2 0.12 -0.08 -0.01 -0.04 3.95 3.93 1mn0A1 SER 123 HB3 0.08 -0.00 0.04 -0.04 3.93 4.00 1mn0A1 LEU 124 H -0.11 0.67 0.37 -0.55 8.37 8.76 1mn0A1 LEU 124 HA -0.33 0.04 0.71 -0.75 4.35 4.02 1mn0A1 LEU 124 HB2 -2.17 0.05 -0.22 -0.04 1.64 -0.74 1mn0A1 LEU 124 HB3 -1.49 -0.01 -0.07 -0.04 1.64 0.02 1mn0A1 LEU 124 HG -0.49 0.03 -0.30 -0.04 1.64 0.84 1mn0A1 LEU 124 HD13 -0.43 -0.01 0.07 -0.04 0.93 0.52 1mn0A1 LEU 124 HD23 -0.81 0.00 -0.11 -0.04 0.89 -0.07 1mn0A1 VAL 125 H -0.21 0.20 0.19 -0.55 8.24 7.88 1mn0A1 VAL 125 HA -0.13 0.29 1.23 -0.75 4.13 4.77 1mn0A1 VAL 125 HB -0.09 -0.02 0.11 -0.04 2.12 2.09 1mn0A1 VAL 125 HG13 -0.06 -0.02 -0.34 -0.04 0.97 0.51 1mn0A1 VAL 125 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 1mn0A1 SER 126 H -0.11 0.72 0.31 -0.55 8.46 8.83 1mn0A1 SER 126 HA -0.09 0.13 0.81 -0.75 4.49 4.59 1mn0A1 SER 126 HB2 -0.09 0.02 0.05 -0.04 3.95 3.90 1mn0A1 SER 126 HB3 -0.07 -0.07 0.23 -0.04 3.93 3.98 1mn0A1 ASN 127 H -0.04 0.18 0.09 -0.55 8.53 8.22 1mn0A1 ASN 127 HA -0.03 0.00 0.40 -0.75 4.76 4.38 1mn0A1 ASN 127 HB2 -0.01 0.00 0.01 -0.04 2.88 2.85 1mn0A1 ASN 127 HB3 -0.01 0.07 0.04 -0.04 2.79 2.85 1mn0A1 ASN 127 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 1mn0A1 ASN 127 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 1mn0A1 ASP 128 H -0.01 0.08 0.13 -0.55 8.40 8.05 1mn0A1 ASP 128 HA 0.02 0.06 0.40 -0.75 4.63 4.35 1mn0A1 ASP 128 HB2 0.00 -0.03 -0.42 -0.04 2.71 2.23 1mn0A1 ASP 128 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1mn0A1 GLY 129 H 0.05 0.49 0.20 -0.55 8.43 8.62 1mn0A1 GLY 129 HA2 0.06 0.02 0.08 -0.51 4.01 3.66 1mn0A1 GLY 129 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 1mn0A1 THR 130 H 0.06 0.50 -0.34 -0.55 8.28 7.95 1mn0A1 THR 130 HA 0.06 -0.02 0.40 -0.75 4.39 4.08 1mn0A1 THR 130 HB 0.06 0.01 0.10 -0.04 4.32 4.45 1mn0A1 THR 130 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 1mn0A1 ASN 131 H 0.08 0.14 0.25 -0.55 8.53 8.46 1mn0A1 ASN 131 HA 0.09 0.00 0.39 -0.75 4.76 4.49 1mn0A1 ASN 131 HB2 0.26 0.10 -0.21 -0.04 2.88 2.99 1mn0A1 ASN 131 HB3 0.28 -0.06 0.31 -0.04 2.79 3.28 1mn0A1 ASN 131 HD21 0.12 0.43 -0.17 -0.04 7.03 7.37 1mn0A1 ASN 131 HD22 0.18 0.49 0.14 -0.04 7.74 8.51 1mn0A1 GLY 132 H 0.08 0.56 -0.45 -0.55 8.43 8.07 1mn0A1 GLY 132 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 1mn0A1 GLY 132 HA3 -0.05 0.16 0.55 -0.51 4.01 4.16 1mn0A1 TYR 133 H 0.27 0.54 -0.53 -0.55 8.29 8.02 1mn0A1 TYR 133 HA -0.04 0.14 0.51 -0.75 4.56 4.42 1mn0A1 TYR 133 HB2 0.01 0.04 0.02 -0.04 3.06 3.09 1mn0A1 TYR 133 HB3 -0.00 0.07 -0.07 -0.04 2.98 2.93 1mn0A1 TYR 133 HD2 0.02 0.16 -0.01 -0.04 7.15 7.28 1mn0A1 TYR 133 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 1mn0A1 PRO 134 HA 0.01 -0.06 0.47 -0.51 4.44 4.35 1mn0A1 PRO 134 HB2 -0.08 0.17 -0.11 -0.04 2.28 2.22 1mn0A1 PRO 134 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 1mn0A1 PRO 134 HG2 -0.40 0.09 0.13 -0.04 2.03 1.80 1mn0A1 PRO 134 HG3 -0.49 0.03 0.05 -0.04 2.03 1.57 1mn0A1 PRO 134 HD2 -0.15 -0.01 0.24 -0.04 3.68 3.72 1mn0A1 PRO 134 HD3 -0.21 0.41 0.23 -0.04 3.65 4.03 1mn0A1 GLY 135 H 0.00 0.14 0.17 -0.55 8.43 8.20 1mn0A1 GLY 135 HA2 -0.03 0.16 0.34 -0.51 4.01 3.97 1mn0A1 GLY 135 HA3 -0.01 0.05 0.18 -0.51 4.01 3.71 1mn0A1 LYS 136 H -0.02 0.10 0.19 -0.55 8.42 8.13 1mn0A1 LYS 136 HA -0.03 0.20 0.33 -0.75 4.32 4.07 1mn0A1 LYS 136 HB2 -0.04 0.14 -0.00 -0.04 1.87 1.93 1mn0A1 LYS 136 HB3 -0.02 -0.08 0.17 -0.04 1.79 1.81 1mn0A1 LYS 136 HG2 -0.03 -0.04 0.13 -0.04 1.46 1.48 1mn0A1 LYS 136 HG3 -0.04 0.02 -0.34 -0.04 1.46 1.06 1mn0A1 LYS 136 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.53 1mn0A1 LYS 136 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 1mn0A1 LYS 136 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1mn0A1 LYS 136 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1mn0A1 ILE 137 H -0.07 0.71 0.29 -0.55 8.25 8.63 1mn0A1 ILE 137 HA -0.12 0.25 1.10 -0.75 4.18 4.65 1mn0A1 ILE 137 HB -0.13 -0.08 0.19 -0.04 1.89 1.83 1mn0A1 ILE 137 HG12 -0.11 0.01 -0.11 -0.04 1.49 1.24 1mn0A1 ILE 137 HG13 -0.06 -0.05 -0.05 -0.04 1.21 1.01 1mn0A1 ILE 137 HG23 -0.43 0.00 -0.24 -0.04 0.93 0.22 1mn0A1 ILE 137 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.76 1mn0A1 GLU 138 H -0.10 0.73 0.36 -0.55 8.60 9.04 1mn0A1 GLU 138 HA -0.08 0.11 0.93 -0.75 4.29 4.50 1mn0A1 GLU 138 HB2 -0.05 -0.02 0.23 -0.04 2.09 2.22 1mn0A1 GLU 138 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 1mn0A1 GLU 138 HG2 -0.05 -0.04 -0.11 -0.04 2.34 2.09 1mn0A1 GLU 138 HG3 -0.05 0.07 -0.00 -0.04 2.34 2.31 1mn0A1 MET 139 H -0.07 0.65 0.45 -0.55 8.47 8.96 1mn0A1 MET 139 HA 0.03 0.32 1.36 -0.75 4.52 5.47 1mn0A1 MET 139 HB2 0.15 -0.04 -0.06 -0.04 2.15 2.15 1mn0A1 MET 139 HB3 0.31 0.03 0.03 -0.04 2.03 2.35 1mn0A1 MET 139 HG2 -0.12 -0.02 -0.22 -0.04 2.63 2.23 1mn0A1 MET 139 HG3 -0.08 0.05 -0.11 -0.04 2.56 2.38 1mn0A1 MET 139 HE3 -0.25 0.00 -0.18 -0.04 2.10 1.64 1mn0A1 SER 140 H 0.20 0.69 0.45 -0.55 8.46 9.25 1mn0A1 SER 140 HA 0.40 0.33 1.04 -0.75 4.49 5.52 1mn0A1 SER 140 HB2 0.15 0.03 0.04 -0.04 3.95 4.13 1mn0A1 SER 140 HB3 0.14 -0.05 -0.12 -0.04 3.93 3.85 1mn0A1 VAL 141 H 0.20 0.62 0.32 -0.55 8.24 8.83 1mn0A1 VAL 141 HA -0.24 0.21 0.96 -0.75 4.13 4.31 1mn0A1 VAL 141 HB -0.43 -0.03 0.17 -0.04 2.12 1.78 1mn0A1 VAL 141 HG13 -0.79 0.00 -0.16 -0.04 0.97 -0.01 1mn0A1 VAL 141 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1mn0A1 THR 142 H -0.18 0.76 0.32 -0.55 8.28 8.63 1mn0A1 THR 142 HA -0.05 0.28 1.34 -0.75 4.39 5.21 1mn0A1 THR 142 HB 0.04 -0.03 0.20 -0.04 4.32 4.49 1mn0A1 THR 142 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.90 1mn0A1 HIS 143 H -0.04 0.54 0.36 -0.55 8.41 8.73 1mn0A1 HIS 143 HA 0.01 0.24 0.96 -0.75 4.63 5.09 1mn0A1 HIS 143 HB2 -0.59 -0.03 0.17 -0.04 3.26 2.77 1mn0A1 HIS 143 HB3 -1.02 0.00 -0.03 -0.04 3.20 2.11 1mn0A1 HIS 143 HD2 -0.37 -0.05 -0.16 -0.04 6.97 6.35 1mn0A1 HIS 143 HE1 0.26 -0.03 -0.04 -0.04 7.75 7.89 1mn0A1 SER 144 H 0.31 0.71 0.45 -0.55 8.46 9.38 1mn0A1 SER 144 HA 0.15 0.29 1.15 -0.75 4.49 5.33 1mn0A1 SER 144 HB2 0.09 0.03 0.06 -0.04 3.95 4.09 1mn0A1 SER 144 HB3 0.07 -0.04 -0.20 -0.04 3.93 3.71 1mn0A1 PHE 145 H 0.23 0.53 0.35 -0.55 8.34 8.90 1mn0A1 PHE 145 HA 0.15 0.30 0.89 -0.75 4.62 5.21 1mn0A1 PHE 145 HB2 0.09 0.03 -0.18 -0.04 3.15 3.05 1mn0A1 PHE 145 HB3 0.07 -0.01 0.04 -0.04 3.06 3.11 1mn0A1 PHE 145 HD2 0.07 0.06 -0.21 -0.04 7.28 7.16 1mn0A1 PHE 145 HE2 0.26 0.07 -0.20 -0.04 7.38 7.47 1mn0A1 PHE 145 HZ 0.36 -0.03 -0.08 -0.04 7.32 7.54 1mn0A1 ASP 146 H -0.35 0.26 0.25 -0.55 8.40 8.02 1mn0A1 ASP 146 HA -0.17 0.41 1.39 -0.75 4.63 5.50 1mn0A1 ASP 146 HB2 -0.08 0.06 0.16 -0.04 2.71 2.81 1mn0A1 ASP 146 HB3 -0.05 0.03 -0.05 -0.04 2.70 2.59 1mn0A1 ASP 147 H -0.11 0.62 0.39 -0.55 8.40 8.76 1mn0A1 ASP 147 HA -0.16 -0.03 0.53 -0.75 4.63 4.23 1mn0A1 ASP 147 HB2 -0.05 0.03 0.22 -0.04 2.71 2.87 1mn0A1 ASP 147 HB3 -0.04 0.02 0.25 -0.04 2.70 2.89 1mn0A1 ASP 148 H -0.12 -0.01 -0.56 -0.55 8.40 7.16 1mn0A1 ASP 148 HA -0.02 0.26 0.90 -0.75 4.63 5.01 1mn0A1 ASP 148 HB2 -0.03 -0.08 0.02 -0.04 2.71 2.59 1mn0A1 ASP 148 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 1mn0A1 ASN 149 H -0.21 0.46 -0.20 -0.55 8.53 8.03 1mn0A1 ASN 149 HA 0.05 0.04 0.34 -0.75 4.76 4.43 1mn0A1 ASN 149 HB2 0.10 0.38 0.14 -0.04 2.88 3.47 1mn0A1 ASN 149 HB3 0.33 -0.11 0.29 -0.04 2.79 3.27 1mn0A1 ASN 149 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.97 1mn0A1 ASN 149 HD22 0.07 0.13 -0.09 -0.04 7.74 7.81 1mn0A1 LYS 150 H -0.02 -0.08 -0.14 -0.55 8.42 7.63 1mn0A1 LYS 150 HA 0.29 0.26 0.95 -0.75 4.32 5.07 1mn0A1 LYS 150 HB2 0.04 -0.15 0.06 -0.04 1.87 1.78 1mn0A1 LYS 150 HB3 0.08 0.03 -0.16 -0.04 1.79 1.71 1mn0A1 LYS 150 HG2 0.06 0.05 -0.09 -0.04 1.46 1.43 1mn0A1 LYS 150 HG3 0.04 0.08 -0.18 -0.04 1.46 1.36 1mn0A1 LYS 150 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 1mn0A1 LYS 150 HD3 -0.09 0.02 -0.11 -0.04 1.68 1.47 1mn0A1 LYS 150 HE2 -0.10 0.03 -0.07 -0.04 2.99 2.81 1mn0A1 LYS 150 HE3 -0.00 0.06 -0.06 -0.04 2.99 2.95 1mn0A1 TRP 151 H 0.51 0.87 0.40 -0.55 7.97 9.21 1mn0A1 TRP 151 HA 0.24 0.33 1.15 -0.75 4.62 5.59 1mn0A1 TRP 151 HB2 -0.47 -0.05 0.10 -0.04 3.23 2.77 1mn0A1 TRP 151 HB3 -0.29 0.06 0.30 -0.04 3.23 3.25 1mn0A1 TRP 151 HD1 0.13 0.29 0.15 -0.04 7.22 7.75 1mn0A1 TRP 151 HE1 0.34 -0.02 -0.07 -0.04 10.20 10.41 1mn0A1 TRP 151 HE3 -0.57 0.01 0.02 -0.04 7.59 7.01 1mn0A1 TRP 151 HZ2 0.06 0.03 -0.03 -0.04 7.44 7.47 1mn0A1 TRP 151 HZ3 -0.34 -0.01 -0.06 -0.04 7.13 6.68 1mn0A1 TRP 151 HH2 -0.22 -0.05 -0.02 -0.04 7.19 6.86 1mn0A1 LYS 152 H 0.30 0.45 0.30 -0.55 8.42 8.92 1mn0A1 LYS 152 HA -0.16 0.25 1.19 -0.75 4.32 4.86 1mn0A1 LYS 152 HB2 0.04 -0.04 -0.08 -0.04 1.87 1.74 1mn0A1 LYS 152 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 1mn0A1 LYS 152 HG2 -0.03 0.06 -0.06 -0.04 1.46 1.39 1mn0A1 LYS 152 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1mn0A1 LYS 152 HD2 -0.02 0.00 -0.17 -0.04 1.69 1.46 1mn0A1 LYS 152 HD3 -0.05 -0.01 -0.12 -0.04 1.68 1.46 1mn0A1 LYS 152 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.80 1mn0A1 LYS 152 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1mn0A1 ILE 153 H -0.14 0.71 0.46 -0.55 8.25 8.73 1mn0A1 ILE 153 HA -0.17 0.32 1.04 -0.75 4.18 4.62 1mn0A1 ILE 153 HB -0.07 -0.10 0.18 -0.04 1.89 1.86 1mn0A1 ILE 153 HG12 -0.04 0.05 -0.22 -0.04 1.49 1.24 1mn0A1 ILE 153 HG13 -0.48 0.08 -0.06 -0.04 1.21 0.71 1mn0A1 ILE 153 HG23 -0.62 -0.00 -0.09 -0.04 0.93 0.17 1mn0A1 ILE 153 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 1mn0A1 HIS 154 H -0.16 0.58 0.32 -0.55 8.41 8.61 1mn0A1 HIS 154 HA -0.00 0.32 1.35 -0.75 4.63 5.54 1mn0A1 HIS 154 HB2 -0.04 -0.05 0.00 -0.04 3.26 3.14 1mn0A1 HIS 154 HB3 -0.06 -0.06 0.19 -0.04 3.20 3.22 1mn0A1 HIS 154 HD2 0.01 -0.07 -0.15 -0.04 6.97 6.72 1mn0A1 HIS 154 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 1mn0A1 TYR 155 H 0.01 0.67 0.38 -0.55 8.29 8.80 1mn0A1 TYR 155 HA -0.05 0.29 1.06 -0.75 4.56 5.11 1mn0A1 TYR 155 HB2 0.16 -0.11 0.06 -0.04 3.06 3.13 1mn0A1 TYR 155 HB3 0.25 0.05 -0.03 -0.04 2.98 3.20 1mn0A1 TYR 155 HD2 0.04 0.04 -0.16 -0.04 7.15 7.03 1mn0A1 TYR 155 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1mn0A1 GLU 156 H 0.16 0.61 0.42 -0.55 8.60 9.25 1mn0A1 GLU 156 HA 0.15 0.43 0.91 -0.75 4.29 5.03 1mn0A1 GLU 156 HB2 0.07 -0.08 0.03 -0.04 2.09 2.08 1mn0A1 GLU 156 HB3 0.07 0.04 0.10 -0.04 1.99 2.16 1mn0A1 GLU 156 HG2 -0.22 0.21 -0.34 -0.04 2.34 1.95 1mn0A1 GLU 156 HG3 -0.07 -0.04 -0.43 -0.04 2.34 1.76 1mn0A1 ALA 157 H 0.15 0.49 0.34 -0.55 8.40 8.82 1mn0A1 ALA 157 HA -0.07 0.37 0.87 -0.75 4.34 4.75 1mn0A1 ALA 157 HB3 -0.56 -0.02 -0.07 -0.04 1.41 0.73 1mn0A1 ILE 158 H -0.12 0.52 0.32 -0.55 8.25 8.41 1mn0A1 ILE 158 HA -0.06 0.32 0.83 -0.75 4.18 4.51 1mn0A1 ILE 158 HB -0.03 -0.07 0.05 -0.04 1.89 1.80 1mn0A1 ILE 158 HG12 -0.00 0.27 -0.17 -0.04 1.49 1.55 1mn0A1 ILE 158 HG13 -0.00 -0.05 -0.25 -0.04 1.21 0.87 1mn0A1 ILE 158 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 1mn0A1 ILE 158 HD13 0.01 0.01 -0.12 -0.04 0.88 0.73 1mn0A1 SER 159 H -0.07 0.26 0.13 -0.55 8.46 8.23 1mn0A1 SER 159 HA -0.09 0.33 1.18 -0.75 4.49 5.17 1mn0A1 SER 159 HB2 -0.14 -0.02 -0.11 -0.04 3.95 3.65 1mn0A1 SER 159 HB3 -0.07 0.02 -0.10 -0.04 3.93 3.74 1mn0A1 ASP 160 H -0.04 0.54 0.13 -0.55 8.40 8.48 1mn0A1 ASP 160 HA -0.02 0.06 0.53 -0.75 4.63 4.45 1mn0A1 ASP 160 HB2 -0.02 -0.05 -0.08 -0.04 2.71 2.52 1mn0A1 ASP 160 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1mn0A1 LYS 161 H -0.03 0.16 -0.29 -0.55 8.42 7.70 1mn0A1 LYS 161 HA -0.01 0.16 0.87 -0.75 4.32 4.58 1mn0A1 LYS 161 HB2 -0.02 -0.04 -0.19 -0.04 1.87 1.58 1mn0A1 LYS 161 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.76 1mn0A1 LYS 161 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 1mn0A1 LYS 161 HG3 -0.00 0.13 -0.19 -0.04 1.46 1.35 1mn0A1 LYS 161 HD2 0.01 -0.13 0.04 -0.04 1.69 1.57 1mn0A1 LYS 161 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1mn0A1 LYS 161 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1mn0A1 LYS 161 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1mn0A1 ASP 162 H -0.01 0.10 0.14 -0.55 8.40 8.08 1mn0A1 ASP 162 HA -0.01 0.15 0.54 -0.75 4.63 4.56 1mn0A1 ASP 162 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 1mn0A1 ASP 162 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1mn0A1 THR 163 H -0.01 0.71 0.37 -0.55 8.28 8.80 1mn0A1 THR 163 HA -0.09 0.07 0.55 -0.75 4.39 4.16 1mn0A1 THR 163 HB -0.03 0.08 -0.50 -0.04 4.32 3.83 1mn0A1 THR 163 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.04 1mn0A1 VAL 164 H 0.12 0.27 0.17 -0.55 8.24 8.25 1mn0A1 VAL 164 HA 0.08 0.21 0.96 -0.75 4.13 4.62 1mn0A1 VAL 164 HB 0.09 0.01 -0.11 -0.04 2.12 2.07 1mn0A1 VAL 164 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 1mn0A1 VAL 164 HG23 0.16 -0.01 -0.12 -0.04 0.95 0.94 1mn0A1 PHE 165 H 0.11 0.66 0.14 -0.55 8.34 8.70 1mn0A1 PHE 165 HA -0.12 0.08 0.46 -0.75 4.62 4.29 1mn0A1 PHE 165 HB2 -0.14 0.00 -0.41 -0.04 3.15 2.56 1mn0A1 PHE 165 HB3 -0.30 0.00 -0.04 -0.04 3.06 2.68 1mn0A1 PHE 165 HD2 -0.91 0.04 -0.05 -0.04 7.28 6.32 1mn0A1 PHE 165 HE2 -0.25 -0.04 -0.12 -0.04 7.38 6.93 1mn0A1 PHE 165 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.14 1mn0A1 ASN 166 H -0.58 0.94 0.19 -0.55 8.53 8.54 1mn0A1 ASN 166 HA -0.23 0.10 0.63 -0.75 4.76 4.51 1mn0A1 ASN 166 HB2 -0.03 0.10 -0.19 -0.04 2.88 2.72 1mn0A1 ASN 166 HB3 -0.09 -0.13 0.11 -0.04 2.79 2.64 1mn0A1 ASN 166 HD21 -0.02 0.42 0.03 -0.04 7.03 7.41 1mn0A1 ASN 166 HD22 -0.03 -0.08 -0.02 -0.04 7.74 7.57 1mn0A1 PRO 167 HA -0.28 0.10 0.59 -0.51 4.44 4.33 1mn0A1 PRO 167 HB2 -0.21 0.05 0.03 -0.04 2.28 2.11 1mn0A1 PRO 167 HB3 -0.41 -0.06 0.03 -0.04 2.02 1.54 1mn0A1 PRO 167 HG2 -0.58 0.01 -0.09 -0.04 2.03 1.32 1mn0A1 PRO 167 HG3 -0.70 0.01 -0.05 -0.04 2.03 1.25 1mn0A1 PRO 167 HD2 -0.51 0.09 0.07 -0.04 3.68 3.29 1mn0A1 PRO 167 HD3 -1.72 0.09 -0.02 -0.04 3.65 1.95 1mn0A1 THR 168 H -0.10 0.56 0.33 -0.55 8.28 8.52 1mn0A1 THR 168 HA -0.17 0.12 0.51 -0.75 4.39 4.10 1mn0A1 THR 168 HB -0.09 0.11 -0.38 -0.04 4.32 3.93 1mn0A1 THR 168 HG23 -0.05 -0.03 -0.32 -0.04 1.22 0.79 1mn0A1 GLY 169 H 0.11 0.17 0.22 -0.55 8.43 8.38 1mn0A1 GLY 169 HA2 0.17 0.32 0.82 -0.51 4.01 4.80 1mn0A1 GLY 169 HA3 0.22 -0.00 0.34 -0.51 4.01 4.06 1mn0A1 HIS 170 H 0.16 0.78 0.08 -0.55 8.41 8.89 1mn0A1 HIS 170 HA -0.07 0.16 0.77 -0.75 4.63 4.73 1mn0A1 HIS 170 HB2 -0.12 0.03 -0.05 -0.04 3.26 3.08 1mn0A1 HIS 170 HB3 0.02 0.25 0.12 -0.04 3.20 3.54 1mn0A1 HIS 170 HD2 -0.48 -0.03 -0.13 -0.04 6.97 6.28 1mn0A1 HIS 170 HE1 0.05 -0.04 -0.13 -0.04 7.75 7.58 1mn0A1 VAL 171 H 0.08 0.13 -0.33 -0.55 8.24 7.58 1mn0A1 VAL 171 HA 0.06 0.00 0.51 -0.75 4.13 3.94 1mn0A1 VAL 171 HB 0.18 0.03 0.08 -0.04 2.12 2.36 1mn0A1 VAL 171 HG13 -0.25 0.00 -0.08 -0.04 0.97 0.60 1mn0A1 VAL 171 HG23 -0.35 0.02 -0.17 -0.04 0.95 0.42 1mn0A1 TYR 172 H 0.11 0.19 0.22 -0.55 8.29 8.25 1mn0A1 TYR 172 HA -0.05 0.27 0.86 -0.75 4.56 4.88 1mn0A1 TYR 172 HB2 -0.06 -0.06 0.15 -0.04 3.06 3.05 1mn0A1 TYR 172 HB3 -0.05 0.02 -0.08 -0.04 2.98 2.83 1mn0A1 TYR 172 HD2 0.07 -0.04 -0.17 -0.04 7.15 6.98 1mn0A1 TYR 172 HE2 0.25 -0.09 -0.16 -0.04 6.85 6.81 1mn0A1 PHE 173 H 0.25 0.78 0.35 -0.55 8.34 9.17 1mn0A1 PHE 173 HA 0.13 0.18 0.94 -0.75 4.62 5.12 1mn0A1 PHE 173 HB2 0.18 0.02 0.13 -0.04 3.15 3.44 1mn0A1 PHE 173 HB3 0.18 -0.03 0.02 -0.04 3.06 3.19 1mn0A1 PHE 173 HD2 0.28 0.11 -0.08 -0.04 7.28 7.55 1mn0A1 PHE 173 HE2 0.39 -0.00 -0.11 -0.04 7.38 7.62 1mn0A1 PHE 173 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 1mn0A1 ASN 174 H 0.26 0.86 0.11 -0.55 8.53 9.22 1mn0A1 ASN 174 HA 0.16 0.02 0.45 -0.75 4.76 4.63 1mn0A1 ASN 174 HB2 0.00 0.16 -0.10 -0.04 2.88 2.91 1mn0A1 ASN 174 HB3 0.04 -0.03 -0.10 -0.04 2.79 2.65 1mn0A1 ASN 174 HD21 0.02 0.46 0.04 -0.04 7.03 7.51 1mn0A1 ASN 174 HD22 -0.05 0.25 -0.08 -0.04 7.74 7.82 1mn0A1 LEU 175 H 0.69 0.15 0.05 -0.55 8.37 8.72 1mn0A1 LEU 175 HA 0.08 0.19 0.50 -0.75 4.35 4.37 1mn0A1 LEU 175 HB2 -0.33 -0.02 -0.00 -0.04 1.64 1.25 1mn0A1 LEU 175 HB3 -0.08 0.05 0.12 -0.04 1.64 1.69 1mn0A1 LEU 175 HG 0.23 -0.06 -0.02 -0.04 1.64 1.75 1mn0A1 LEU 175 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.65 1mn0A1 LEU 175 HD23 0.04 0.03 -0.06 -0.04 0.89 0.85 1mn0A1 ASN 176 H 0.22 0.04 -0.48 -0.55 8.53 7.76 1mn0A1 ASN 176 HA 0.03 0.08 0.44 -0.75 4.76 4.55 1mn0A1 ASN 176 HB2 0.11 0.09 -0.00 -0.04 2.88 3.03 1mn0A1 ASN 176 HB3 0.07 -0.01 0.03 -0.04 2.79 2.83 1mn0A1 ASN 176 HD21 0.26 0.03 -0.04 -0.04 7.03 7.25 1mn0A1 ASN 176 HD22 0.18 0.16 -0.22 -0.04 7.74 7.83 1mn0A1 GLY 177 H 0.09 0.44 -0.41 -0.55 8.43 8.01 1mn0A1 GLY 177 HA2 0.10 0.38 0.36 -0.51 4.01 4.35 1mn0A1 GLY 177 HA3 0.04 -0.01 0.42 -0.51 4.01 3.96 1mn0A1 ASP 178 H 0.06 0.12 -0.47 -0.55 8.40 7.56 1mn0A1 ASP 178 HA 0.09 0.14 0.76 -0.75 4.63 4.87 1mn0A1 ASP 178 HB2 0.06 0.15 -0.24 -0.04 2.71 2.64 1mn0A1 ASP 178 HB3 0.05 -0.01 -0.07 -0.04 2.70 2.63 1mn0A1 ALA 179 H 0.04 0.23 0.08 -0.55 8.40 8.21 1mn0A1 ALA 179 HA -0.07 0.21 0.45 -0.75 4.34 4.18 1mn0A1 ALA 179 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1mn0A1 SER 180 H 0.04 0.05 -0.30 -0.55 8.46 7.70 1mn0A1 SER 180 HA 0.03 0.28 0.51 -0.75 4.49 4.56 1mn0A1 SER 180 HB2 0.03 -0.01 0.12 -0.04 3.95 4.04 1mn0A1 SER 180 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 1mn0A1 GLU 181 H 0.02 0.27 -0.63 -0.55 8.60 7.72 1mn0A1 GLU 181 HA 0.03 0.10 1.00 -0.75 4.29 4.67 1mn0A1 GLU 181 HB2 0.05 0.11 0.05 -0.04 2.09 2.25 1mn0A1 GLU 181 HB3 0.06 0.02 -0.06 -0.04 1.99 1.97 1mn0A1 GLU 181 HG2 0.04 0.01 -0.04 -0.04 2.34 2.30 1mn0A1 GLU 181 HG3 0.03 -0.07 -0.40 -0.04 2.34 1.87 1mn0A1 SER 182 H 0.04 0.12 0.08 -0.55 8.46 8.15 1mn0A1 SER 182 HA 0.01 0.21 0.17 -0.75 4.49 4.12 1mn0A1 SER 182 HB2 0.03 0.12 0.09 -0.04 3.95 4.15 1mn0A1 SER 182 HB3 0.06 -0.07 0.09 -0.04 3.93 3.98 1mn0A1 VAL 183 H 0.00 0.71 0.30 -0.55 8.24 8.70 1mn0A1 VAL 183 HA -0.10 0.11 0.72 -0.75 4.13 4.10 1mn0A1 VAL 183 HB -0.74 -0.10 0.15 -0.04 2.12 1.40 1mn0A1 VAL 183 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.75 1mn0A1 VAL 183 HG23 -0.04 0.15 0.00 -0.04 0.95 1.02 1mn0A1 GLU 184 H 0.13 0.11 -0.42 -0.55 8.60 7.87 1mn0A1 GLU 184 HA 0.24 0.02 0.28 -0.75 4.29 4.08 1mn0A1 GLU 184 HB2 0.24 -0.04 0.05 -0.04 2.09 2.30 1mn0A1 GLU 184 HB3 0.26 0.06 0.05 -0.04 1.99 2.31 1mn0A1 GLU 184 HG2 0.12 -0.02 -0.11 -0.04 2.34 2.29 1mn0A1 GLU 184 HG3 0.12 0.02 -0.32 -0.04 2.34 2.11 1mn0A1 ASN 185 H 0.18 0.16 -0.60 -0.55 8.53 7.72 1mn0A1 ASN 185 HA 0.10 0.10 0.64 -0.75 4.76 4.84 1mn0A1 ASN 185 HB2 0.06 -0.02 0.10 -0.04 2.88 2.98 1mn0A1 ASN 185 HB3 0.09 -0.01 0.02 -0.04 2.79 2.84 1mn0A1 ASN 185 HD21 0.08 0.02 -0.05 -0.04 7.03 7.05 1mn0A1 ASN 185 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1mn0A1 HIS 186 H 0.32 0.67 -0.10 -0.55 8.41 8.75 1mn0A1 HIS 186 HA 0.01 0.18 0.83 -0.75 4.63 4.90 1mn0A1 HIS 186 HB2 -0.00 -0.02 0.02 -0.04 3.26 3.22 1mn0A1 HIS 186 HB3 -0.00 0.06 0.14 -0.04 3.20 3.36 1mn0A1 HIS 186 HD2 0.04 0.02 -0.08 -0.04 6.97 6.91 1mn0A1 HIS 186 HE1 0.04 0.08 -0.04 -0.04 7.75 7.79 1mn0A1 GLY 187 H 0.07 0.68 0.45 -0.55 8.43 9.08 1mn0A1 GLY 187 HA2 0.05 0.17 0.92 -0.51 4.01 4.64 1mn0A1 GLY 187 HA3 0.03 -0.03 0.28 -0.51 4.01 3.77 1mn0A1 LEU 188 H 0.06 0.88 0.45 -0.55 8.37 9.21 1mn0A1 LEU 188 HA -0.05 0.39 1.36 -0.75 4.35 5.29 1mn0A1 LEU 188 HB2 -0.18 -0.02 -0.08 -0.04 1.64 1.32 1mn0A1 LEU 188 HB3 -0.51 -0.01 0.04 -0.04 1.64 1.12 1mn0A1 LEU 188 HG -0.36 -0.01 -0.59 -0.04 1.64 0.64 1mn0A1 LEU 188 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 1mn0A1 LEU 188 HD23 -0.98 -0.01 -0.13 -0.04 0.89 -0.27 1mn0A1 ARG 189 H -0.08 0.62 0.37 -0.55 8.46 8.81 1mn0A1 ARG 189 HA 0.06 0.35 0.96 -0.75 4.34 4.95 1mn0A1 ARG 189 HB2 -0.02 -0.09 -0.06 -0.04 1.90 1.69 1mn0A1 ARG 189 HB3 -0.06 -0.08 0.05 -0.04 1.80 1.67 1mn0A1 ARG 189 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.45 1mn0A1 ARG 189 HG3 0.01 -0.05 -0.28 -0.04 1.67 1.30 1mn0A1 ARG 189 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 1mn0A1 ARG 189 HD3 -0.04 -0.08 -0.07 -0.04 3.22 2.99 1mn0A1 LEU 190 H 0.05 0.77 0.06 -0.55 8.37 8.70 1mn0A1 LEU 190 HA -0.09 0.25 1.01 -0.75 4.35 4.77 1mn0A1 LEU 190 HB2 -0.20 0.00 -0.19 -0.04 1.64 1.22 1mn0A1 LEU 190 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 1mn0A1 LEU 190 HG -0.04 -0.07 -0.35 -0.04 1.64 1.13 1mn0A1 LEU 190 HD13 -0.06 0.05 -0.04 -0.04 0.93 0.83 1mn0A1 LEU 190 HD23 -0.52 -0.00 -0.09 -0.04 0.89 0.24 1mn0A1 ALA 191 H -0.06 0.72 0.21 -0.55 8.40 8.72 1mn0A1 ALA 191 HA -0.00 0.07 0.62 -0.75 4.34 4.27 1mn0A1 ALA 191 HB3 -0.04 0.02 0.21 -0.04 1.41 1.56 1mn0A1 ALA 192 H 0.04 0.53 -0.02 -0.55 8.40 8.41 1mn0A1 ALA 192 HA 0.07 0.08 0.97 -0.75 4.34 4.71 1mn0A1 ALA 192 HB3 0.17 0.03 -0.22 -0.04 1.41 1.35 1mn0A1 SER 193 H 0.07 0.26 0.21 -0.55 8.46 8.46 1mn0A1 SER 193 HA 0.06 0.17 0.99 -0.75 4.49 4.96 1mn0A1 SER 193 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 1mn0A1 SER 193 HB3 0.03 -0.08 0.19 -0.04 3.93 4.03 1mn0A1 ARG 194 H 0.13 0.24 0.14 -0.55 8.46 8.41 1mn0A1 ARG 194 HA 0.12 0.19 1.13 -0.75 4.34 5.03 1mn0A1 ARG 194 HB2 0.07 -0.02 0.01 -0.04 1.90 1.92 1mn0A1 ARG 194 HB3 0.08 0.07 0.03 -0.04 1.80 1.94 1mn0A1 ARG 194 HG2 0.05 -0.01 -0.24 -0.04 1.67 1.43 1mn0A1 ARG 194 HG3 0.06 -0.01 -0.28 -0.04 1.67 1.40 1mn0A1 ARG 194 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 1mn0A1 ARG 194 HD3 0.05 -0.00 -0.08 -0.04 3.22 3.15 1mn0A1 PHE 195 H 0.30 0.66 0.39 -0.55 8.34 9.14 1mn0A1 PHE 195 HA -0.22 0.15 0.88 -0.75 4.62 4.68 1mn0A1 PHE 195 HB2 -0.96 0.28 0.22 -0.04 3.15 2.64 1mn0A1 PHE 195 HB3 -0.54 -0.02 -0.19 -0.04 3.06 2.27 1mn0A1 PHE 195 HD2 -0.38 0.06 -0.07 -0.04 7.28 6.85 1mn0A1 PHE 195 HE2 -0.42 -0.02 -0.14 -0.04 7.38 6.76 1mn0A1 PHE 195 HZ -0.11 -0.09 -0.10 -0.04 7.32 6.98 1mn0A1 VAL 196 H -0.34 0.56 0.24 -0.55 8.24 8.15 1mn0A1 VAL 196 HA -0.32 0.20 0.94 -0.75 4.13 4.20 1mn0A1 VAL 196 HB -0.16 -0.01 0.23 -0.04 2.12 2.14 1mn0A1 VAL 196 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.76 1mn0A1 VAL 196 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 1mn0A1 PRO 197 HA -0.28 0.09 0.56 -0.51 4.44 4.30 1mn0A1 PRO 197 HB2 -0.10 0.10 -0.07 -0.04 2.28 2.16 1mn0A1 PRO 197 HB3 -0.20 -0.02 0.05 -0.04 2.02 1.81 1mn0A1 PRO 197 HG2 -0.14 -0.05 0.01 -0.04 2.03 1.81 1mn0A1 PRO 197 HG3 -0.17 0.01 -0.04 -0.04 2.03 1.79 1mn0A1 PRO 197 HD2 -0.26 0.55 0.41 -0.04 3.68 4.33 1mn0A1 PRO 197 HD3 -0.62 0.14 0.08 -0.04 3.65 3.20 1mn0A1 LEU 198 H 0.02 0.13 0.16 -0.55 8.37 8.13 1mn0A1 LEU 198 HA -0.08 0.14 0.83 -0.75 4.35 4.48 1mn0A1 LEU 198 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1mn0A1 LEU 198 HB3 -0.08 0.00 -0.05 -0.04 1.64 1.47 1mn0A1 LEU 198 HG -0.29 -0.11 0.06 -0.04 1.64 1.26 1mn0A1 LEU 198 HD13 -0.33 0.11 0.04 -0.04 0.93 0.71 1mn0A1 LEU 198 HD23 -0.19 0.05 -0.21 -0.04 0.89 0.50 1mn0A1 LYS 199 H -0.04 0.78 0.07 -0.55 8.42 8.67 1mn0A1 LYS 199 HA -0.02 0.06 0.40 -0.75 4.32 4.01 1mn0A1 LYS 199 HB2 -0.03 0.16 -0.25 -0.04 1.87 1.71 1mn0A1 LYS 199 HB3 -0.02 -0.14 -0.03 -0.04 1.79 1.56 1mn0A1 LYS 199 HG2 -0.01 -0.04 -0.21 -0.04 1.46 1.16 1mn0A1 LYS 199 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1mn0A1 LYS 199 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1mn0A1 LYS 199 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.48 1mn0A1 LYS 199 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1mn0A1 LYS 199 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1mn0A1 ASP 200 H -0.02 0.16 -0.00 -0.55 8.40 7.99 1mn0A1 ASP 200 HA 0.01 0.22 0.39 -0.75 4.63 4.50 1mn0A1 ASP 200 HB2 0.01 -0.17 0.21 -0.04 2.71 2.72 1mn0A1 ASP 200 HB3 0.01 0.25 -0.01 -0.04 2.70 2.91 1mn0A1 GLN 201 H 0.01 0.21 0.12 -0.55 8.47 8.27 1mn0A1 GLN 201 HA 0.02 0.19 0.31 -0.75 4.36 4.13 1mn0A1 GLN 201 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 1mn0A1 GLN 201 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 1mn0A1 GLN 201 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 1mn0A1 GLN 201 HG3 0.03 0.10 0.08 -0.04 2.39 2.55 1mn0A1 GLN 201 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1mn0A1 GLN 201 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1mn0A1 THR 202 H -0.01 -0.00 -0.52 -0.55 8.28 7.21 1mn0A1 THR 202 HA -0.01 0.18 0.51 -0.75 4.39 4.32 1mn0A1 THR 202 HB -0.02 0.02 0.06 -0.04 4.32 4.34 1mn0A1 THR 202 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 1mn0A1 GLU 203 H -0.03 0.50 -0.23 -0.55 8.60 8.30 1mn0A1 GLU 203 HA -0.07 0.08 0.29 -0.75 4.29 3.83 1mn0A1 GLU 203 HB2 -0.07 0.11 -0.14 -0.04 2.09 1.94 1mn0A1 GLU 203 HB3 -0.11 -0.03 0.12 -0.04 1.99 1.93 1mn0A1 GLU 203 HG2 -0.05 0.00 -0.06 -0.04 2.34 2.19 1mn0A1 GLU 203 HG3 -0.03 0.07 -0.36 -0.04 2.34 1.98 1mn0A1 ILE 204 H -0.04 -0.08 -0.41 -0.55 8.25 7.17 1mn0A1 ILE 204 HA -0.06 0.12 0.48 -0.75 4.18 3.97 1mn0A1 ILE 204 HB -0.04 0.03 0.06 -0.04 1.89 1.91 1mn0A1 ILE 204 HG12 -0.03 -0.10 -0.07 -0.04 1.49 1.26 1mn0A1 ILE 204 HG13 -0.03 -0.02 -0.19 -0.04 1.21 0.93 1mn0A1 ILE 204 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1mn0A1 ILE 204 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1mn0A1 VAL 205 H -0.05 0.07 0.13 -0.55 8.24 7.83 1mn0A1 VAL 205 HA -0.08 0.19 0.56 -0.75 4.13 4.04 1mn0A1 VAL 205 HB -0.08 0.01 0.07 -0.04 2.12 2.08 1mn0A1 VAL 205 HG13 -0.08 0.04 -0.04 -0.04 0.97 0.86 1mn0A1 VAL 205 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.84 1mn0A1 ARG 206 H -0.08 0.75 0.29 -0.55 8.46 8.87 1mn0A1 ARG 206 HA -0.03 0.04 0.39 -0.75 4.34 3.98 1mn0A1 ARG 206 HB2 -0.05 0.02 -0.62 -0.04 1.90 1.20 1mn0A1 ARG 206 HB3 -0.06 -0.08 -0.07 -0.04 1.80 1.55 1mn0A1 ARG 206 HG2 -0.02 0.01 0.03 -0.04 1.67 1.64 1mn0A1 ARG 206 HG3 -0.02 0.08 -0.08 -0.04 1.67 1.62 1mn0A1 ARG 206 HD2 -0.04 -0.08 -0.15 -0.04 3.22 2.91 1mn0A1 ARG 206 HD3 -0.02 -0.00 -0.10 -0.04 3.22 3.06 1mn0A1 GLY 207 H -0.06 0.13 -0.11 -0.55 8.43 7.85 1mn0A1 GLY 207 HA2 -0.03 0.02 0.18 -0.51 4.01 3.67 1mn0A1 GLY 207 HA3 -0.03 0.22 0.83 -0.51 4.01 4.53 1mn0A1 ASP 208 H -0.05 0.06 -0.03 -0.55 8.40 7.83 1mn0A1 ASP 208 HA -0.03 0.29 1.09 -0.75 4.63 5.23 1mn0A1 ASP 208 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 1mn0A1 ASP 208 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.60 1mn0A1 ILE 209 H -0.02 0.22 0.18 -0.55 8.25 8.07 1mn0A1 ILE 209 HA -0.07 0.21 0.95 -0.75 4.18 4.52 1mn0A1 ILE 209 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 1mn0A1 ILE 209 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.34 1mn0A1 ILE 209 HG13 -0.03 -0.07 -0.27 -0.04 1.21 0.80 1mn0A1 ILE 209 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1mn0A1 ILE 209 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.73 1mn0A1 VAL 210 H -0.02 0.67 0.35 -0.55 8.24 8.69 1mn0A1 VAL 210 HA 0.06 0.13 1.07 -0.75 4.13 4.64 1mn0A1 VAL 210 HB 0.23 0.01 0.03 -0.04 2.12 2.35 1mn0A1 VAL 210 HG13 0.17 0.01 -0.19 -0.04 0.97 0.91 1mn0A1 VAL 210 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 1mn0A1 ASP 211 H 0.06 0.16 0.21 -0.55 8.40 8.28 1mn0A1 ASP 211 HA 0.06 0.15 0.71 -0.75 4.63 4.79 1mn0A1 ASP 211 HB2 0.03 0.02 0.16 -0.04 2.71 2.87 1mn0A1 ASP 211 HB3 0.03 0.02 0.18 -0.04 2.70 2.88 1mn0A1 ILE 212 H 0.04 0.65 0.39 -0.55 8.25 8.77 1mn0A1 ILE 212 HA -0.05 0.22 0.94 -0.75 4.18 4.53 1mn0A1 ILE 212 HB -0.14 -0.15 -0.13 -0.04 1.89 1.44 1mn0A1 ILE 212 HG12 0.07 -0.04 -0.43 -0.04 1.49 1.05 1mn0A1 ILE 212 HG13 0.03 0.02 -0.22 -0.04 1.21 1.00 1mn0A1 ILE 212 HG23 -0.42 0.02 -0.23 -0.04 0.93 0.26 1mn0A1 ILE 212 HD13 0.16 0.05 -0.22 -0.04 0.88 0.83 1mn0A1 LYS 213 H 0.00 0.09 0.08 -0.55 8.42 8.04 1mn0A1 LYS 213 HA -0.02 -0.03 0.45 -0.75 4.32 3.96 1mn0A1 LYS 213 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 1mn0A1 LYS 213 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 1mn0A1 LYS 213 HG2 -0.00 0.00 0.11 -0.04 1.46 1.52 1mn0A1 LYS 213 HG3 0.01 0.01 0.19 -0.04 1.46 1.63 1mn0A1 LYS 213 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 1mn0A1 LYS 213 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1mn0A1 LYS 213 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1mn0A1 LYS 213 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1mn0A1 ASN 214 H -0.05 0.06 0.26 -0.55 8.53 8.25 1mn0A1 ASN 214 HA -0.07 0.02 0.40 -0.75 4.76 4.37 1mn0A1 ASN 214 HB2 -0.03 0.11 -0.11 -0.04 2.88 2.81 1mn0A1 ASN 214 HB3 -0.04 -0.00 0.21 -0.04 2.79 2.92 1mn0A1 ASN 214 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1mn0A1 ASN 214 HD22 -0.02 0.03 -0.20 -0.04 7.74 7.50 1mn0A1 THR 215 H -0.10 0.26 -0.01 -0.55 8.28 7.89 1mn0A1 THR 215 HA -0.07 0.22 0.90 -0.75 4.39 4.68 1mn0A1 THR 215 HB -0.08 -0.09 0.14 -0.04 4.32 4.25 1mn0A1 THR 215 HG23 -0.06 0.14 -0.35 -0.04 1.22 0.91 1mn0A1 ASP 216 H -0.10 0.13 0.15 -0.55 8.40 8.03 1mn0A1 ASP 216 HA -0.17 0.16 0.37 -0.75 4.63 4.23 1mn0A1 ASP 216 HB2 -0.08 -0.08 0.10 -0.04 2.71 2.61 1mn0A1 ASP 216 HB3 -0.10 0.08 0.04 -0.04 2.70 2.69 1mn0A1 LEU 217 H -0.17 -0.00 -0.60 -0.55 8.37 7.05 1mn0A1 LEU 217 HA -0.10 0.26 0.84 -0.75 4.35 4.59 1mn0A1 LEU 217 HB2 -0.26 -0.01 -0.05 -0.04 1.64 1.28 1mn0A1 LEU 217 HB3 0.08 0.03 0.07 -0.04 1.64 1.78 1mn0A1 LEU 217 HG -0.14 -0.13 -0.21 -0.04 1.64 1.12 1mn0A1 LEU 217 HD13 -0.54 -0.00 -0.10 -0.04 0.93 0.25 1mn0A1 LEU 217 HD23 0.10 0.05 -0.11 -0.04 0.89 0.88 1mn0A1 ASP 218 H -0.29 0.50 -0.24 -0.55 8.40 7.81 1mn0A1 ASP 218 HA -0.05 0.15 0.79 -0.75 4.63 4.76 1mn0A1 ASP 218 HB2 -0.10 0.10 0.15 -0.04 2.71 2.82 1mn0A1 ASP 218 HB3 -0.17 0.15 0.27 -0.04 2.70 2.91 1mn0A1 PHE 219 H 0.09 0.30 0.12 -0.55 8.34 8.30 1mn0A1 PHE 219 HA -0.08 0.36 0.91 -0.75 4.62 5.06 1mn0A1 PHE 219 HB2 -0.15 -0.00 0.01 -0.04 3.15 2.97 1mn0A1 PHE 219 HB3 -0.10 0.04 0.07 -0.04 3.06 3.03 1mn0A1 PHE 219 HD2 -0.15 0.16 -0.07 -0.04 7.28 7.17 1mn0A1 PHE 219 HE2 -0.16 -0.03 -0.17 -0.04 7.38 6.98 1mn0A1 PHE 219 HZ -0.23 -0.10 -0.01 -0.04 7.32 6.94 1mn0A1 ARG 220 H -0.02 0.04 -0.14 -0.55 8.46 7.79 1mn0A1 ARG 220 HA 0.01 0.20 0.41 -0.75 4.34 4.21 1mn0A1 ARG 220 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.87 1mn0A1 ARG 220 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 1mn0A1 ARG 220 HG2 0.01 -0.03 0.08 -0.04 1.67 1.69 1mn0A1 ARG 220 HG3 0.02 0.09 0.13 -0.04 1.67 1.87 1mn0A1 ARG 220 HD2 0.01 0.00 -0.03 -0.04 3.22 3.15 1mn0A1 ARG 220 HD3 0.02 -0.01 -0.17 -0.04 3.22 3.02 1mn0A1 GLN 221 H -0.03 0.14 -0.40 -0.55 8.47 7.64 1mn0A1 GLN 221 HA -0.01 0.10 0.75 -0.75 4.36 4.45 1mn0A1 GLN 221 HB2 -0.03 -0.08 -0.05 -0.04 2.15 1.94 1mn0A1 GLN 221 HB3 -0.04 0.07 -0.01 -0.04 2.02 1.99 1mn0A1 GLN 221 HG2 -0.02 0.03 0.00 -0.04 2.40 2.37 1mn0A1 GLN 221 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1mn0A1 GLN 221 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1mn0A1 GLN 221 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1mn0A1 GLU 222 H -0.00 0.07 0.04 -0.55 8.60 8.16 1mn0A1 GLU 222 HA 0.06 0.22 0.29 -0.75 4.29 4.11 1mn0A1 GLU 222 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.03 1mn0A1 GLU 222 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 1mn0A1 GLU 222 HG2 0.02 -0.01 -0.34 -0.04 2.34 1.97 1mn0A1 GLU 222 HG3 0.02 0.01 -0.29 -0.04 2.34 2.04 1mn0A1 LYS 223 H 0.15 0.45 0.34 -0.55 8.42 8.80 1mn0A1 LYS 223 HA 0.03 0.05 0.65 -0.75 4.32 4.29 1mn0A1 LYS 223 HB2 -0.05 -0.10 0.21 -0.04 1.87 1.89 1mn0A1 LYS 223 HB3 -0.07 0.21 -0.17 -0.04 1.79 1.73 1mn0A1 LYS 223 HG2 0.15 -0.04 -0.03 -0.04 1.46 1.50 1mn0A1 LYS 223 HG3 -0.10 0.01 -0.10 -0.04 1.46 1.22 1mn0A1 LYS 223 HD2 -0.33 -0.04 0.04 -0.04 1.69 1.32 1mn0A1 LYS 223 HD3 -0.84 0.12 0.07 -0.04 1.68 0.98 1mn0A1 LYS 223 HE2 -1.43 -0.03 -0.09 -0.04 2.99 1.40 1mn0A1 LYS 223 HE3 -0.42 -0.12 -0.01 -0.04 2.99 2.40 1mn0A1 GLN 224 H 0.03 0.13 0.20 -0.55 8.47 8.29 1mn0A1 GLN 224 HA 0.06 0.27 0.78 -0.75 4.36 4.71 1mn0A1 GLN 224 HB2 0.03 -0.02 0.16 -0.04 2.15 2.29 1mn0A1 GLN 224 HB3 0.04 -0.14 0.08 -0.04 2.02 1.96 1mn0A1 GLN 224 HG2 0.06 0.23 0.06 -0.04 2.40 2.72 1mn0A1 GLN 224 HG3 0.05 0.03 -0.24 -0.04 2.39 2.19 1mn0A1 GLN 224 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 1mn0A1 GLN 224 HE22 0.05 -0.04 0.04 -0.04 7.69 7.69 1mn0A1 LEU 225 H 0.01 0.79 0.36 -0.55 8.37 8.99 1mn0A1 LEU 225 HA -0.08 0.02 0.39 -0.75 4.35 3.93 1mn0A1 LEU 225 HB2 -0.09 0.10 0.11 -0.04 1.64 1.73 1mn0A1 LEU 225 HB3 -0.68 -0.09 0.03 -0.04 1.64 0.86 1mn0A1 LEU 225 HG -0.12 0.16 0.01 -0.04 1.64 1.65 1mn0A1 LEU 225 HD13 -0.19 0.03 -0.06 -0.04 0.93 0.68 1mn0A1 LEU 225 HD23 -0.47 -0.02 -0.04 -0.04 0.89 0.32 1mn0A1 SER 226 H 0.04 0.34 -0.23 -0.55 8.46 8.06 1mn0A1 SER 226 HA 0.19 0.01 0.35 -0.75 4.49 4.29 1mn0A1 SER 226 HB2 0.09 0.00 -0.01 -0.04 3.95 3.99 1mn0A1 SER 226 HB3 0.12 0.00 0.07 -0.04 3.93 4.08 1mn0A1 ASN 227 H 0.00 0.51 -0.35 -0.55 8.53 8.14 1mn0A1 ASN 227 HA -0.00 0.03 0.35 -0.75 4.76 4.38 1mn0A1 ASN 227 HB2 -0.08 0.09 0.14 -0.04 2.88 2.98 1mn0A1 ASN 227 HB3 -0.10 -0.02 -0.03 -0.04 2.79 2.60 1mn0A1 ASN 227 HD21 -0.05 -0.04 0.06 -0.04 7.03 6.95 1mn0A1 ASN 227 HD22 -0.12 0.05 0.04 -0.04 7.74 7.67 1mn0A1 ALA 228 H -0.05 0.21 -0.04 -0.55 8.40 7.97 1mn0A1 ALA 228 HA -0.04 -0.02 0.42 -0.75 4.34 3.95 1mn0A1 ALA 228 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1mn0A1 PHE 229 H -0.22 0.64 -0.15 -0.55 8.34 8.06 1mn0A1 PHE 229 HA 0.02 -0.01 0.29 -0.75 4.62 4.16 1mn0A1 PHE 229 HB2 0.02 -0.01 0.07 -0.04 3.15 3.18 1mn0A1 PHE 229 HB3 0.10 -0.01 0.00 -0.04 3.06 3.11 1mn0A1 PHE 229 HD2 -0.11 -0.03 -0.11 -0.04 7.28 6.99 1mn0A1 PHE 229 HE2 -0.35 -0.13 -0.04 -0.04 7.38 6.82 1mn0A1 PHE 229 HZ -0.49 0.00 0.06 -0.04 7.32 6.85 1mn0A1 ASN 230 H 0.11 0.53 -0.30 -0.55 8.53 8.32 1mn0A1 ASN 230 HA 0.12 0.14 0.78 -0.75 4.76 5.05 1mn0A1 ASN 230 HB2 0.05 0.03 0.10 -0.04 2.88 3.02 1mn0A1 ASN 230 HB3 0.06 -0.10 0.13 -0.04 2.79 2.84 1mn0A1 ASN 230 HD21 0.10 -0.08 -0.05 -0.04 7.03 6.96 1mn0A1 ASN 230 HD22 0.10 0.06 -0.03 -0.04 7.74 7.83 1mn0A1 SER 231 H 0.07 0.38 -0.43 -0.55 8.46 7.94 1mn0A1 SER 231 HA 0.02 -0.02 0.46 -0.75 4.49 4.20 1mn0A1 SER 231 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1mn0A1 SER 231 HB3 0.03 0.32 0.21 -0.04 3.93 4.44 1mn0A1 ASN 232 H 0.02 0.04 0.19 -0.55 8.53 8.22 1mn0A1 ASN 232 HA 0.05 0.33 0.94 -0.75 4.76 5.32 1mn0A1 ASN 232 HB2 0.03 -0.02 0.16 -0.04 2.88 3.00 1mn0A1 ASN 232 HB3 0.03 0.12 0.02 -0.04 2.79 2.92 1mn0A1 ASN 232 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1mn0A1 ASN 232 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 1mn0A1 MET 233 H 0.02 0.03 0.00 -0.55 8.47 7.97 1mn0A1 MET 233 HA 0.02 0.09 0.47 -0.75 4.52 4.35 1mn0A1 MET 233 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 1mn0A1 MET 233 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 1mn0A1 MET 233 HG2 -0.02 0.09 0.11 -0.04 2.63 2.76 1mn0A1 MET 233 HG3 -0.02 -0.04 0.14 -0.04 2.56 2.61 1mn0A1 MET 233 HE3 -0.13 0.03 0.01 -0.04 2.10 1.97 1mn0A1 GLU 234 H 0.04 0.16 0.21 -0.55 8.60 8.46 1mn0A1 GLU 234 HA 0.06 0.18 0.45 -0.75 4.29 4.22 1mn0A1 GLU 234 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1mn0A1 GLU 234 HB3 0.04 0.05 0.16 -0.04 1.99 2.20 1mn0A1 GLU 234 HG2 0.05 0.04 0.05 -0.04 2.34 2.43 1mn0A1 GLU 234 HG3 0.07 -0.18 0.07 -0.04 2.34 2.26 1mn0A1 GLN 235 H 0.10 0.05 -0.22 -0.55 8.47 7.84 1mn0A1 GLN 235 HA 0.17 0.12 0.36 -0.75 4.36 4.25 1mn0A1 GLN 235 HB2 0.16 -0.05 0.01 -0.04 2.15 2.22 1mn0A1 GLN 235 HB3 0.17 0.06 -0.07 -0.04 2.02 2.14 1mn0A1 GLN 235 HG2 0.16 -0.03 0.01 -0.04 2.40 2.49 1mn0A1 GLN 235 HG3 0.32 0.02 -0.01 -0.04 2.39 2.68 1mn0A1 GLN 235 HE21 0.06 0.41 0.04 -0.04 6.97 7.44 1mn0A1 GLN 235 HE22 0.08 -0.04 -0.05 -0.04 7.69 7.64 1mn0A1 VAL 236 H 0.08 0.08 -0.36 -0.55 8.24 7.49 1mn0A1 VAL 236 HA 0.18 0.26 0.54 -0.75 4.13 4.34 1mn0A1 VAL 236 HB 0.08 -0.00 -0.01 -0.04 2.12 2.14 1mn0A1 VAL 236 HG13 0.16 0.08 -0.09 -0.04 0.97 1.08 1mn0A1 VAL 236 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 1mn0A1 GLN 237 H 0.10 0.44 -0.22 -0.55 8.47 8.24 1mn0A1 GLN 237 HA 0.10 0.07 0.33 -0.75 4.36 4.11 1mn0A1 GLN 237 HB2 0.07 0.00 0.08 -0.04 2.15 2.26 1mn0A1 GLN 237 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 1mn0A1 GLN 237 HG2 0.06 0.00 0.03 -0.04 2.40 2.45 1mn0A1 GLN 237 HG3 0.07 0.07 -0.05 -0.04 2.39 2.44 1mn0A1 GLN 237 HE21 0.03 -0.05 0.04 -0.04 6.97 6.95 1mn0A1 GLN 237 HE22 0.04 0.05 0.03 -0.04 7.69 7.78 1mn0A1 LEU 238 H 0.12 0.38 -0.43 -0.55 8.37 7.88 1mn0A1 LEU 238 HA 0.08 0.02 0.38 -0.75 4.35 4.07 1mn0A1 LEU 238 HB2 0.09 0.02 0.03 -0.04 1.64 1.74 1mn0A1 LEU 238 HB3 0.14 0.13 0.07 -0.04 1.64 1.94 1mn0A1 LEU 238 HG 0.06 0.02 -0.36 -0.04 1.64 1.33 1mn0A1 LEU 238 HD13 0.04 -0.06 -0.07 -0.04 0.93 0.81 1mn0A1 LEU 238 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 1mn0A1 VAL 239 H 0.17 0.25 -0.25 -0.55 8.24 7.86 1mn0A1 VAL 239 HA 0.11 0.23 0.91 -0.75 4.13 4.63 1mn0A1 VAL 239 HB 0.15 -0.04 -0.02 -0.04 2.12 2.17 1mn0A1 VAL 239 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 1mn0A1 VAL 239 HG23 0.27 -0.01 -0.38 -0.04 0.95 0.79 1mn0A1 LYS 240 H 0.16 0.38 -0.16 -0.55 8.42 8.25 1mn0A1 LYS 240 HA 0.18 0.09 0.30 -0.75 4.32 4.14 1mn0A1 LYS 240 HB2 0.26 0.01 0.28 -0.04 1.87 2.37 1mn0A1 LYS 240 HB3 0.14 -0.05 0.13 -0.04 1.79 1.97 1mn0A1 LYS 240 HG2 0.09 0.14 -0.17 -0.04 1.46 1.48 1mn0A1 LYS 240 HG3 0.11 0.03 -0.73 -0.04 1.46 0.83 1mn0A1 LYS 240 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 1mn0A1 LYS 240 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1mn0A1 LYS 240 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1mn0A1 LYS 240 HE3 0.07 0.08 -0.09 -0.04 2.99 3.00 1mn0A1 GLY 241 H 0.24 0.41 0.09 -0.55 8.43 8.63 1mn0A1 GLY 241 HA2 0.39 0.03 0.20 -0.51 4.01 4.13 1mn0A1 GLY 241 HA3 0.25 0.10 0.69 -0.51 4.01 4.53 1mn0A1 ILE 242 H 0.20 0.16 0.13 -0.55 8.25 8.19 1mn0A1 ILE 242 HA 0.35 0.19 0.88 -0.75 4.18 4.85 1mn0A1 ILE 242 HB 0.10 -0.05 -0.06 -0.04 1.89 1.84 1mn0A1 ILE 242 HG12 0.11 0.08 -0.24 -0.04 1.49 1.40 1mn0A1 ILE 242 HG13 0.04 -0.08 -0.28 -0.04 1.21 0.85 1mn0A1 ILE 242 HG23 0.38 0.04 -0.02 -0.04 0.93 1.29 1mn0A1 ILE 242 HD13 -0.13 0.01 -0.09 -0.04 0.88 0.63 1mn0A1 ASP 243 H 0.85 0.15 -0.07 -0.55 8.40 8.79 1mn0A1 ASP 243 HA 0.29 0.09 0.58 -0.75 4.63 4.83 1mn0A1 ASP 243 HB2 0.29 0.03 -0.24 -0.04 2.71 2.75 1mn0A1 ASP 243 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 1mn0A1 HIS 244 H 0.35 0.49 0.25 -0.55 8.41 8.95 1mn0A1 HIS 244 HA 0.01 0.25 0.96 -0.75 4.63 5.09 1mn0A1 HIS 244 HB2 0.15 -0.07 -0.03 -0.04 3.26 3.27 1mn0A1 HIS 244 HB3 -0.09 0.16 -0.03 -0.04 3.20 3.20 1mn0A1 HIS 244 HD2 -0.24 0.18 0.03 -0.04 6.97 6.89 1mn0A1 HIS 244 HE1 0.16 0.17 -0.11 -0.04 7.75 7.93 1mn0A1 PRO 245 HA 0.13 0.12 0.63 -0.51 4.44 4.81 1mn0A1 PRO 245 HB2 -0.02 0.00 -0.06 -0.04 2.28 2.17 1mn0A1 PRO 245 HB3 0.02 0.02 0.00 -0.04 2.02 2.03 1mn0A1 PRO 245 HG2 -0.08 0.06 0.10 -0.04 2.03 2.07 1mn0A1 PRO 245 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1mn0A1 PRO 245 HD2 -0.09 0.34 0.33 -0.04 3.68 4.23 1mn0A1 PRO 245 HD3 -0.06 0.14 0.11 -0.04 3.65 3.81 1mn0A1 PHE 246 H 0.29 0.52 0.29 -0.55 8.34 8.89 1mn0A1 PHE 246 HA 0.17 0.19 1.12 -0.75 4.62 5.34 1mn0A1 PHE 246 HB2 0.09 0.07 0.18 -0.04 3.15 3.45 1mn0A1 PHE 246 HB3 0.09 -0.00 -0.06 -0.04 3.06 3.04 1mn0A1 PHE 246 HD2 0.10 0.08 -0.04 -0.04 7.28 7.38 1mn0A1 PHE 246 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 1mn0A1 PHE 246 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.13 1mn0A1 LEU 247 H 0.16 0.56 0.17 -0.55 8.37 8.71 1mn0A1 LEU 247 HA 0.09 0.19 0.91 -0.75 4.35 4.78 1mn0A1 LEU 247 HB2 0.07 -0.14 0.09 -0.04 1.64 1.62 1mn0A1 LEU 247 HB3 0.05 0.13 0.03 -0.04 1.64 1.81 1mn0A1 LEU 247 HG 0.04 -0.04 -0.27 -0.04 1.64 1.33 1mn0A1 LEU 247 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 1mn0A1 LEU 247 HD23 0.03 0.01 -0.30 -0.04 0.89 0.58 1mn0A1 LEU 248 H 0.07 0.48 0.31 -0.55 8.37 8.68 1mn0A1 LEU 248 HA 0.06 0.04 0.48 -0.75 4.35 4.18 1mn0A1 LEU 248 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 1mn0A1 LEU 248 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 1mn0A1 LEU 248 HG 0.06 -0.01 -0.13 -0.04 1.64 1.51 1mn0A1 LEU 248 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 1mn0A1 LEU 248 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 1mn0A1 ASP 249 H 0.03 0.77 0.54 -0.55 8.40 9.19 1mn0A1 ASP 249 HA 0.03 0.04 0.54 -0.75 4.63 4.49 1mn0A1 ASP 249 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1mn0A1 ASP 249 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 1mn0A1 GLN 250 H 0.01 0.21 0.05 -0.55 8.47 8.19 1mn0A1 GLN 250 HA 0.01 0.17 0.98 -0.75 4.36 4.76 1mn0A1 GLN 250 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1mn0A1 GLN 250 HB3 0.01 0.05 0.00 -0.04 2.02 2.03 1mn0A1 GLN 250 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 1mn0A1 GLN 250 HG3 0.01 -0.06 -0.47 -0.04 2.39 1.83 1mn0A1 GLN 250 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1mn0A1 GLN 250 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 1mn0A1 LEU 251 H 0.01 0.12 0.14 -0.55 8.37 8.09 1mn0A1 LEU 251 HA 0.01 0.23 0.80 -0.75 4.35 4.63 1mn0A1 LEU 251 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1mn0A1 LEU 251 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 1mn0A1 LEU 251 HG 0.01 0.11 -0.13 -0.04 1.64 1.59 1mn0A1 LEU 251 HD13 0.02 0.03 -0.30 -0.04 0.93 0.63 1mn0A1 LEU 251 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1mn0A1 GLY 252 H 0.01 0.28 0.14 -0.55 8.43 8.31 1mn0A1 GLY 252 HA2 0.02 -0.03 0.44 -0.51 4.01 3.92 1mn0A1 GLY 252 HA3 0.02 0.13 0.75 -0.51 4.01 4.40 1mn0A1 LEU 253 H 0.02 0.13 0.15 -0.55 8.37 8.12 1mn0A1 LEU 253 HA 0.08 0.16 0.36 -0.75 4.35 4.20 1mn0A1 LEU 253 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1mn0A1 LEU 253 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1mn0A1 LEU 253 HG -0.01 0.02 -0.07 -0.04 1.64 1.55 1mn0A1 LEU 253 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1mn0A1 LEU 253 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1mn0A1 ASP 254 H 0.05 0.02 -0.34 -0.55 8.40 7.58 1mn0A1 ASP 254 HA 0.05 0.15 0.52 -0.75 4.63 4.61 1mn0A1 ASP 254 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 1mn0A1 ASP 254 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1mn0A1 LYS 255 H 0.11 0.29 -0.30 -0.55 8.42 7.97 1mn0A1 LYS 255 HA 0.10 0.08 0.72 -0.75 4.32 4.46 1mn0A1 LYS 255 HB2 0.03 -0.08 -0.08 -0.04 1.87 1.70 1mn0A1 LYS 255 HB3 0.01 0.14 -0.01 -0.04 1.79 1.89 1mn0A1 LYS 255 HG2 -0.03 0.05 -0.07 -0.04 1.46 1.37 1mn0A1 LYS 255 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 1mn0A1 LYS 255 HD2 -0.02 0.12 -0.05 -0.04 1.69 1.70 1mn0A1 LYS 255 HD3 -0.06 0.04 -0.27 -0.04 1.68 1.34 1mn0A1 LYS 255 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 1mn0A1 LYS 255 HE3 -0.02 -0.08 0.09 -0.04 2.99 2.94 1mn0A1 GLU 256 H -0.04 0.11 0.13 -0.55 8.60 8.26 1mn0A1 GLU 256 HA -1.27 0.13 0.62 -0.75 4.29 3.02 1mn0A1 GLU 256 HB2 -0.36 0.00 0.06 -0.04 2.09 1.76 1mn0A1 GLU 256 HB3 -0.13 -0.03 0.16 -0.04 1.99 1.94 1mn0A1 GLU 256 HG2 -0.22 -0.03 -0.28 -0.04 2.34 1.77 1mn0A1 GLU 256 HG3 -0.39 0.07 0.06 -0.04 2.34 2.04 1mn0A1 GLN 257 H -0.49 0.69 0.50 -0.55 8.47 8.62 1mn0A1 GLN 257 HA -0.14 0.09 0.75 -0.75 4.36 4.31 1mn0A1 GLN 257 HB2 -0.18 0.01 0.06 -0.04 2.15 2.00 1mn0A1 GLN 257 HB3 -0.09 -0.09 0.06 -0.04 2.02 1.87 1mn0A1 GLN 257 HG2 -0.14 0.25 0.11 -0.04 2.40 2.58 1mn0A1 GLN 257 HG3 -0.07 -0.06 0.07 -0.04 2.39 2.29 1mn0A1 GLN 257 HE21 -0.01 0.73 0.27 -0.04 6.97 7.93 1mn0A1 GLN 257 HE22 -0.01 0.05 0.14 -0.04 7.69 7.84 1mn0A1 ALA 258 H -0.34 0.30 0.30 -0.55 8.40 8.12 1mn0A1 ALA 258 HA -0.17 0.33 0.81 -0.75 4.34 4.56 1mn0A1 ALA 258 HB3 -0.28 -0.01 -0.04 -0.04 1.41 1.04 1mn0A1 ARG 259 H -0.18 0.58 0.36 -0.55 8.46 8.67 1mn0A1 ARG 259 HA -0.21 0.29 0.93 -0.75 4.34 4.59 1mn0A1 ARG 259 HB2 -0.13 0.02 -0.08 -0.04 1.90 1.67 1mn0A1 ARG 259 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.64 1mn0A1 ARG 259 HG2 -0.07 0.04 -0.42 -0.04 1.67 1.18 1mn0A1 ARG 259 HG3 -0.05 0.00 -0.18 -0.04 1.67 1.40 1mn0A1 ARG 259 HD2 -0.06 -0.04 -0.15 -0.04 3.22 2.93 1mn0A1 ARG 259 HD3 -0.04 -0.00 -0.20 -0.04 3.22 2.93 1mn0A1 LEU 260 H -0.18 0.78 0.40 -0.55 8.37 8.82 1mn0A1 LEU 260 HA -0.01 0.27 1.02 -0.75 4.35 4.88 1mn0A1 LEU 260 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.60 1mn0A1 LEU 260 HB3 -0.14 -0.04 0.22 -0.04 1.64 1.64 1mn0A1 LEU 260 HG 0.19 0.01 -0.12 -0.04 1.64 1.68 1mn0A1 LEU 260 HD13 0.16 0.04 -0.02 -0.04 0.93 1.06 1mn0A1 LEU 260 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.95 1mn0A1 THR 261 H 0.02 0.60 0.39 -0.55 8.28 8.75 1mn0A1 THR 261 HA -0.04 0.32 1.23 -0.75 4.39 5.15 1mn0A1 THR 261 HB -0.02 -0.05 0.04 -0.04 4.32 4.26 1mn0A1 THR 261 HG23 -0.04 -0.01 -0.27 -0.04 1.22 0.87 1mn0A1 LEU 262 H -0.09 0.88 0.22 -0.55 8.37 8.83 1mn0A1 LEU 262 HA -0.14 0.10 0.84 -0.75 4.35 4.40 1mn0A1 LEU 262 HB2 -0.70 -0.02 -0.06 -0.04 1.64 0.82 1mn0A1 LEU 262 HB3 -0.31 0.01 0.07 -0.04 1.64 1.37 1mn0A1 LEU 262 HG -0.14 -0.02 -0.26 -0.04 1.64 1.18 1mn0A1 LEU 262 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 1mn0A1 LEU 262 HD23 -0.27 0.02 -0.20 -0.04 0.89 0.40 1mn0A1 ASP 263 H -0.06 0.16 0.10 -0.55 8.40 8.05 1mn0A1 ASP 263 HA -0.04 0.05 0.36 -0.75 4.63 4.26 1mn0A1 ASP 263 HB2 -0.06 0.18 0.05 -0.04 2.71 2.84 1mn0A1 ASP 263 HB3 -0.03 -0.03 0.23 -0.04 2.70 2.83 1mn0A1 ASP 264 H -0.04 0.16 0.26 -0.55 8.40 8.24 1mn0A1 ASP 264 HA -0.02 0.07 0.49 -0.75 4.63 4.42 1mn0A1 ASP 264 HB2 -0.03 0.02 0.18 -0.04 2.71 2.84 1mn0A1 ASP 264 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 1mn0A1 THR 265 H -0.05 0.45 -0.24 -0.55 8.28 7.89 1mn0A1 THR 265 HA -0.03 0.28 1.14 -0.75 4.39 5.03 1mn0A1 THR 265 HB -0.08 0.08 0.17 -0.04 4.32 4.46 1mn0A1 THR 265 HG23 -0.10 0.00 -0.06 -0.04 1.22 1.02 1mn0A1 SER 266 H 0.00 0.70 0.43 -0.55 8.46 9.04 1mn0A1 SER 266 HA -0.04 0.26 1.10 -0.75 4.49 5.06 1mn0A1 SER 266 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 1mn0A1 SER 266 HB3 -0.01 -0.04 -0.31 -0.04 3.93 3.53 1mn0A1 ILE 267 H -0.07 0.80 0.44 -0.55 8.25 8.86 1mn0A1 ILE 267 HA -0.01 0.35 1.18 -0.75 4.18 4.95 1mn0A1 ILE 267 HB -0.32 -0.10 0.18 -0.04 1.89 1.60 1mn0A1 ILE 267 HG12 -0.19 -0.02 -0.13 -0.04 1.49 1.10 1mn0A1 ILE 267 HG13 -0.50 -0.03 -0.06 -0.04 1.21 0.58 1mn0A1 ILE 267 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.65 1mn0A1 ILE 267 HD13 -0.26 0.03 -0.11 -0.04 0.88 0.50 1mn0A1 SER 268 H 0.13 0.65 0.39 -0.55 8.46 9.09 1mn0A1 SER 268 HA -0.13 0.22 1.07 -0.75 4.49 4.89 1mn0A1 SER 268 HB2 0.40 -0.03 0.10 -0.04 3.95 4.38 1mn0A1 SER 268 HB3 -0.11 0.02 0.14 -0.04 3.93 3.94 1mn0A1 VAL 269 H -0.37 0.56 0.41 -0.55 8.24 8.29 1mn0A1 VAL 269 HA -0.25 0.38 1.16 -0.75 4.13 4.66 1mn0A1 VAL 269 HB -0.37 -0.11 0.19 -0.04 2.12 1.78 1mn0A1 VAL 269 HG13 -0.29 -0.00 -0.12 -0.04 0.97 0.52 1mn0A1 VAL 269 HG23 -0.52 0.01 -0.18 -0.04 0.95 0.21 1mn0A1 PHE 270 H -0.03 0.67 0.48 -0.55 8.34 8.91 1mn0A1 PHE 270 HA -0.09 0.27 1.13 -0.75 4.62 5.17 1mn0A1 PHE 270 HB2 -0.09 -0.15 0.11 -0.04 3.15 2.98 1mn0A1 PHE 270 HB3 -0.06 0.20 0.12 -0.04 3.06 3.28 1mn0A1 PHE 270 HD2 -0.05 0.15 -0.27 -0.04 7.28 7.07 1mn0A1 PHE 270 HE2 0.03 0.01 -0.26 -0.04 7.38 7.12 1mn0A1 PHE 270 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.18 1mn0A1 THR 271 H 0.04 0.42 0.29 -0.55 8.28 8.47 1mn0A1 THR 271 HA 0.00 0.21 0.81 -0.75 4.39 4.65 1mn0A1 THR 271 HB -0.07 0.08 -0.01 -0.04 4.32 4.28 1mn0A1 THR 271 HG23 -0.02 0.06 -0.12 -0.04 1.22 1.10 1mn0A1 ASP 272 H 0.01 0.39 0.35 -0.55 8.40 8.60 1mn0A1 ASP 272 HA 0.01 0.13 0.97 -0.75 4.63 4.99 1mn0A1 ASP 272 HB2 -0.00 0.02 0.22 -0.04 2.71 2.91 1mn0A1 ASP 272 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 1mn0A1 GLN 273 H -0.00 -0.03 -0.10 -0.55 8.47 7.79 1mn0A1 GLN 273 HA -0.00 0.15 0.58 -0.75 4.36 4.34 1mn0A1 GLN 273 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 1mn0A1 GLN 273 HB3 0.00 0.08 -0.00 -0.04 2.02 2.06 1mn0A1 GLN 273 HG2 -0.01 -0.15 0.01 -0.04 2.40 2.21 1mn0A1 GLN 273 HG3 -0.03 0.16 -0.26 -0.04 2.39 2.22 1mn0A1 GLN 273 HE21 -0.08 0.11 0.01 -0.04 6.97 6.98 1mn0A1 GLN 273 HE22 -0.04 -0.21 -0.07 -0.04 7.69 7.33 1mn0A1 PRO 274 HA 0.02 0.13 0.54 -0.51 4.44 4.62 1mn0A1 PRO 274 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1mn0A1 PRO 274 HB3 0.02 0.03 0.14 -0.04 2.02 2.16 1mn0A1 PRO 274 HG2 0.02 -0.05 0.17 -0.04 2.03 2.13 1mn0A1 PRO 274 HG3 0.02 0.05 0.14 -0.04 2.03 2.19 1mn0A1 PRO 274 HD2 0.01 0.11 -0.09 -0.04 3.68 3.67 1mn0A1 PRO 274 HD3 0.01 0.14 0.21 -0.04 3.65 3.96 1mn0A1 SER 275 H 0.03 0.35 0.10 -0.55 8.46 8.38 1mn0A1 SER 275 HA 0.07 0.18 1.00 -0.75 4.49 4.98 1mn0A1 SER 275 HB2 0.07 0.11 0.08 -0.04 3.95 4.17 1mn0A1 SER 275 HB3 0.04 -0.10 -0.18 -0.04 3.93 3.65 1mn0A1 ILE 276 H 0.15 0.56 0.28 -0.55 8.25 8.69 1mn0A1 ILE 276 HA 0.10 0.31 0.85 -0.75 4.18 4.69 1mn0A1 ILE 276 HB 0.14 -0.02 -0.00 -0.04 1.89 1.96 1mn0A1 ILE 276 HG12 0.07 0.03 -0.20 -0.04 1.49 1.35 1mn0A1 ILE 276 HG13 0.05 -0.03 -0.55 -0.04 1.21 0.64 1mn0A1 ILE 276 HG23 0.23 -0.02 -0.37 -0.04 0.93 0.73 1mn0A1 ILE 276 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.64 1mn0A1 VAL 277 H 0.09 0.75 0.17 -0.55 8.24 8.70 1mn0A1 VAL 277 HA 0.18 0.18 0.84 -0.75 4.13 4.58 1mn0A1 VAL 277 HB 0.03 0.00 0.07 -0.04 2.12 2.18 1mn0A1 VAL 277 HG13 0.04 -0.02 -0.36 -0.04 0.97 0.59 1mn0A1 VAL 277 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 1mn0A1 ILE 278 H 0.29 0.64 0.25 -0.55 8.25 8.88 1mn0A1 ILE 278 HA -0.06 0.21 0.89 -0.75 4.18 4.46 1mn0A1 ILE 278 HB 0.20 -0.03 0.10 -0.04 1.89 2.12 1mn0A1 ILE 278 HG12 -0.12 0.13 -0.13 -0.04 1.49 1.33 1mn0A1 ILE 278 HG13 0.11 -0.01 -0.35 -0.04 1.21 0.92 1mn0A1 ILE 278 HG23 -0.22 0.02 -0.17 -0.04 0.93 0.51 1mn0A1 ILE 278 HD13 -0.36 -0.01 -0.09 -0.04 0.88 0.37 1mn0A1 PHE 279 H -0.03 0.23 0.17 -0.55 8.34 8.16 1mn0A1 PHE 279 HA 0.01 0.35 0.85 -0.75 4.62 5.08 1mn0A1 PHE 279 HB2 -0.03 0.05 -0.13 -0.04 3.15 3.00 1mn0A1 PHE 279 HB3 -0.13 -0.01 0.04 -0.04 3.06 2.92 1mn0A1 PHE 279 HD2 0.08 0.12 0.06 -0.04 7.28 7.49 1mn0A1 PHE 279 HE2 0.13 0.11 -0.05 -0.04 7.38 7.53 1mn0A1 PHE 279 HZ -0.64 0.07 -0.11 -0.04 7.32 6.61 1mn0A1 THR 280 H -0.29 0.53 0.23 -0.55 8.28 8.20 1mn0A1 THR 280 HA -0.25 0.34 1.16 -0.75 4.39 4.88 1mn0A1 THR 280 HB -0.00 0.05 0.27 -0.04 4.32 4.60 1mn0A1 THR 280 HG23 -0.06 0.00 -0.08 -0.04 1.22 1.04 1mn0A1 ALA 281 H -1.63 0.10 -0.30 -0.55 8.40 6.02 1mn0A1 ALA 281 HA -1.31 0.04 0.24 -0.75 4.34 2.56 1mn0A1 ALA 281 HB3 -0.15 0.03 -0.10 -0.04 1.41 1.14 1mn0A1 ASN 282 H -0.79 0.11 -0.14 -0.55 8.53 7.16 1mn0A1 ASN 282 HA -0.62 0.07 0.62 -0.75 4.76 4.07 1mn0A1 ASN 282 HB2 0.12 -0.00 0.13 -0.04 2.88 3.08 1mn0A1 ASN 282 HB3 0.14 0.25 0.16 -0.04 2.79 3.29 1mn0A1 ASN 282 HD21 0.14 0.04 -0.17 -0.04 7.03 7.00 1mn0A1 ASN 282 HD22 0.26 0.08 -0.23 -0.04 7.74 7.81 1mn0A1 PHE 283 H -0.15 0.47 -0.18 -0.55 8.34 7.93 1mn0A1 PHE 283 HA 0.16 0.20 0.52 -0.75 4.62 4.75 1mn0A1 PHE 283 HB2 0.07 0.07 -0.11 -0.04 3.15 3.13 1mn0A1 PHE 283 HB3 0.09 -0.06 0.06 -0.04 3.06 3.11 1mn0A1 PHE 283 HD2 0.10 0.08 -0.11 -0.04 7.28 7.31 1mn0A1 PHE 283 HE2 0.14 0.04 -0.10 -0.04 7.38 7.41 1mn0A1 PHE 283 HZ 0.57 0.01 -0.10 -0.04 7.32 7.77 1mn0A1 GLY 284 H 0.72 0.08 -0.16 -0.55 8.43 8.51 1mn0A1 GLY 284 HA2 -0.24 0.06 0.35 -0.51 4.01 3.68 1mn0A1 GLY 284 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 1mn0A1 ASP 285 H 0.02 0.15 0.23 -0.55 8.40 8.26 1mn0A1 ASP 285 HA 0.02 0.14 0.58 -0.75 4.63 4.61 1mn0A1 ASP 285 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1mn0A1 ASP 285 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1mn0A1 LEU 286 H 0.11 0.56 -0.22 -0.55 8.37 8.28 1mn0A1 LEU 286 HA 0.03 0.01 0.35 -0.75 4.35 3.98 1mn0A1 LEU 286 HB2 0.15 0.22 0.13 -0.04 1.64 2.10 1mn0A1 LEU 286 HB3 0.02 -0.18 0.01 -0.04 1.64 1.45 1mn0A1 LEU 286 HG 0.02 0.02 0.04 -0.04 1.64 1.68 1mn0A1 LEU 286 HD13 -0.32 -0.03 -0.03 -0.04 0.93 0.51 1mn0A1 LEU 286 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 1mn0A1 GLY 287 H 0.06 0.11 -0.27 -0.55 8.43 7.78 1mn0A1 GLY 287 HA2 0.04 0.24 0.22 -0.51 4.01 4.00 1mn0A1 GLY 287 HA3 0.02 0.13 0.46 -0.51 4.01 4.11 1mn0A1 THR 288 H -0.01 0.01 -0.14 -0.55 8.28 7.59 1mn0A1 THR 288 HA -0.07 0.06 0.33 -0.75 4.39 3.96 1mn0A1 THR 288 HB 0.10 -0.05 -0.00 -0.04 4.32 4.32 1mn0A1 THR 288 HG23 -0.17 0.01 -0.22 -0.04 1.22 0.80 1mn0A1 LEU 289 H -0.11 0.10 0.15 -0.55 8.37 7.97 1mn0A1 LEU 289 HA 0.05 0.34 0.61 -0.75 4.35 4.59 1mn0A1 LEU 289 HB2 -0.12 -0.04 0.13 -0.04 1.64 1.57 1mn0A1 LEU 289 HB3 -0.04 -0.17 -0.20 -0.04 1.64 1.19 1mn0A1 LEU 289 HG -0.04 0.13 -0.02 -0.04 1.64 1.67 1mn0A1 LEU 289 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1mn0A1 LEU 289 HD23 0.01 0.03 -0.47 -0.04 0.89 0.42 1mn0A1 TYR 290 H 0.18 0.90 0.19 -0.55 8.29 9.01 1mn0A1 TYR 290 HA -0.02 0.15 1.01 -0.75 4.56 4.94 1mn0A1 TYR 290 HB2 -0.09 -0.02 0.15 -0.04 3.06 3.06 1mn0A1 TYR 290 HB3 -0.34 0.06 0.02 -0.04 2.98 2.68 1mn0A1 TYR 290 HD2 -0.36 0.14 -0.14 -0.04 7.15 6.74 1mn0A1 TYR 290 HE2 -0.50 -0.01 -0.21 -0.04 6.85 6.09 1mn0A1 HIS 291 H -0.07 0.16 0.12 -0.55 8.41 8.08 1mn0A1 HIS 291 HA 0.05 0.02 0.35 -0.75 4.63 4.29 1mn0A1 HIS 291 HB2 0.08 0.17 0.22 -0.04 3.26 3.69 1mn0A1 HIS 291 HB3 0.07 0.01 0.22 -0.04 3.20 3.47 1mn0A1 HIS 291 HD2 -0.06 0.02 -0.06 -0.04 6.97 6.83 1mn0A1 HIS 291 HE1 -0.07 0.02 -0.29 -0.04 7.75 7.37 1mn0A1 GLU 292 H 0.05 0.06 -0.30 -0.55 8.60 7.86 1mn0A1 GLU 292 HA 0.03 -0.01 0.20 -0.75 4.29 3.76 1mn0A1 GLU 292 HB2 0.07 0.29 0.05 -0.04 2.09 2.45 1mn0A1 GLU 292 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1mn0A1 GLU 292 HG2 0.06 -0.05 -0.34 -0.04 2.34 1.97 1mn0A1 GLU 292 HG3 0.03 0.02 -0.08 -0.04 2.34 2.27 1mn0A1 LYS 293 H 0.11 0.43 -0.86 -0.55 8.42 7.55 1mn0A1 LYS 293 HA 0.06 0.13 0.77 -0.75 4.32 4.52 1mn0A1 LYS 293 HB2 0.10 -0.01 0.10 -0.04 1.87 2.02 1mn0A1 LYS 293 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 1mn0A1 LYS 293 HG2 0.09 0.04 -0.15 -0.04 1.46 1.40 1mn0A1 LYS 293 HG3 0.11 0.03 0.07 -0.04 1.46 1.64 1mn0A1 LYS 293 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1mn0A1 LYS 293 HD3 0.05 0.02 -0.05 -0.04 1.68 1.67 1mn0A1 LYS 293 HE2 0.08 0.04 0.05 -0.04 2.99 3.11 1mn0A1 LYS 293 HE3 0.05 -0.06 -0.00 -0.04 2.99 2.94 1mn0A1 LYS 294 H 0.04 0.14 0.10 -0.55 8.42 8.14 1mn0A1 LYS 294 HA 0.05 0.16 0.36 -0.75 4.32 4.13 1mn0A1 LYS 294 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1mn0A1 LYS 294 HB3 0.03 -0.06 0.09 -0.04 1.79 1.81 1mn0A1 LYS 294 HG2 0.03 0.05 -0.19 -0.04 1.46 1.30 1mn0A1 LYS 294 HG3 0.03 0.13 0.05 -0.04 1.46 1.62 1mn0A1 LYS 294 HD2 0.01 0.08 0.02 -0.04 1.69 1.75 1mn0A1 LYS 294 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1mn0A1 LYS 294 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1mn0A1 LYS 294 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1mn0A1 GLN 295 H 0.10 0.63 -0.10 -0.55 8.47 8.56 1mn0A1 GLN 295 HA 0.04 0.12 0.23 -0.75 4.36 4.00 1mn0A1 GLN 295 HB2 0.14 -0.01 0.02 -0.04 2.15 2.27 1mn0A1 GLN 295 HB3 0.13 -0.16 0.04 -0.04 2.02 1.98 1mn0A1 GLN 295 HG2 0.09 0.00 -0.35 -0.04 2.40 2.10 1mn0A1 GLN 295 HG3 -0.04 0.12 0.09 -0.04 2.39 2.52 1mn0A1 GLN 295 HE21 0.00 -0.03 -0.10 -0.04 6.97 6.80 1mn0A1 GLN 295 HE22 0.08 -0.11 -0.08 -0.04 7.69 7.53 1mn0A1 VAL 296 H 0.01 0.53 0.24 -0.55 8.24 8.47 1mn0A1 VAL 296 HA 0.04 0.21 1.00 -0.75 4.13 4.64 1mn0A1 VAL 296 HB 0.02 -0.04 0.06 -0.04 2.12 2.11 1mn0A1 VAL 296 HG13 0.02 0.08 0.01 -0.04 0.97 1.04 1mn0A1 VAL 296 HG23 0.00 0.06 -0.37 -0.04 0.95 0.60 1mn0A1 HIS 297 H 0.08 0.19 0.18 -0.55 8.41 8.32 1mn0A1 HIS 297 HA -0.11 -0.09 0.57 -0.75 4.63 4.25 1mn0A1 HIS 297 HB2 -0.14 0.08 0.27 -0.04 3.26 3.43 1mn0A1 HIS 297 HB3 -0.25 0.00 0.19 -0.04 3.20 3.10 1mn0A1 HIS 297 HD2 -0.75 -0.03 -0.03 -0.04 6.97 6.12 1mn0A1 HIS 297 HE1 -0.14 0.18 0.09 -0.04 7.75 7.84 1mn0A1 HIS 298 H -0.42 0.68 0.47 -0.55 8.41 8.59 1mn0A1 HIS 298 HA -0.44 0.49 0.54 -0.75 4.63 4.46 1mn0A1 HIS 298 HB2 -0.38 0.19 0.15 -0.04 3.26 3.18 1mn0A1 HIS 298 HB3 -0.47 -0.22 0.29 -0.04 3.20 2.76 1mn0A1 HIS 298 HD2 -0.76 0.31 0.03 -0.04 6.97 6.50 1mn0A1 HIS 298 HE1 -0.41 0.04 -0.06 -0.04 7.75 7.28 1mn0A1 GLY 299 H -0.07 0.55 -0.10 -0.55 8.43 8.26 1mn0A1 GLY 299 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 1mn0A1 GLY 299 HA3 -0.05 0.08 0.35 -0.51 4.01 3.88 1mn0A1 GLY 300 H -0.09 0.31 -0.62 -0.55 8.43 7.49 1mn0A1 GLY 300 HA2 -0.02 0.23 0.39 -0.51 4.01 4.10 1mn0A1 GLY 300 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.72 1mn0A1 ILE 301 H 0.11 0.42 0.29 -0.55 8.25 8.52 1mn0A1 ILE 301 HA -0.11 0.28 0.95 -0.75 4.18 4.54 1mn0A1 ILE 301 HB -0.14 0.02 -0.05 -0.04 1.89 1.67 1mn0A1 ILE 301 HG12 -0.75 0.10 -0.21 -0.04 1.49 0.60 1mn0A1 ILE 301 HG13 -0.32 -0.01 0.07 -0.04 1.21 0.91 1mn0A1 ILE 301 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 1mn0A1 ILE 301 HD13 -0.31 -0.02 -0.08 -0.04 0.88 0.43 1mn0A1 THR 302 H -0.25 0.43 0.37 -0.55 8.28 8.27 1mn0A1 THR 302 HA -0.19 0.35 1.06 -0.75 4.39 4.85 1mn0A1 THR 302 HB -0.36 0.05 0.04 -0.04 4.32 4.00 1mn0A1 THR 302 HG23 -0.74 0.03 -0.13 -0.04 1.22 0.34 1mn0A1 PHE 303 H 0.08 0.30 -0.02 -0.55 8.34 8.16 1mn0A1 PHE 303 HA 0.06 0.14 0.63 -0.75 4.62 4.69 1mn0A1 PHE 303 HB2 0.45 0.00 0.13 -0.04 3.15 3.69 1mn0A1 PHE 303 HB3 0.15 -0.01 0.01 -0.04 3.06 3.17 1mn0A1 PHE 303 HD2 0.24 -0.00 -0.13 -0.04 7.28 7.35 1mn0A1 PHE 303 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.09 1mn0A1 PHE 303 HZ -0.11 -0.02 -0.13 -0.04 7.32 7.02 1mn0A1 GLU 304 H 0.03 0.71 0.10 -0.55 8.60 8.90 1mn0A1 GLU 304 HA 0.08 0.20 0.87 -0.75 4.29 4.68 1mn0A1 GLU 304 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 1mn0A1 GLU 304 HB3 -0.02 0.01 -0.09 -0.04 1.99 1.84 1mn0A1 GLU 304 HG2 -0.18 0.14 -0.12 -0.04 2.34 2.15 1mn0A1 GLU 304 HG3 -0.21 -0.10 -0.06 -0.04 2.34 1.93 1mn0A1 CYS 305 H 0.09 0.18 0.26 -0.55 8.50 8.49 1mn0A1 CYS 305 HA 0.04 0.32 0.84 -0.75 4.58 5.03 1mn0A1 CYS 305 HB2 0.01 -0.06 0.22 -0.04 2.97 3.10 1mn0A1 CYS 305 HB3 -0.00 -0.04 0.07 -0.04 2.97 2.95 1mn0A1 GLN 306 H 0.02 0.59 0.28 -0.55 8.47 8.81 1mn0A1 GLN 306 HA -0.03 0.06 0.46 -0.75 4.36 4.09 1mn0A1 GLN 306 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.08 1mn0A1 GLN 306 HB3 -0.06 0.19 -0.23 -0.04 2.02 1.88 1mn0A1 GLN 306 HG2 0.01 -0.02 -0.54 -0.04 2.40 1.81 1mn0A1 GLN 306 HG3 0.00 0.06 -0.62 -0.04 2.39 1.79 1mn0A1 GLN 306 HE21 -0.00 0.03 -0.25 -0.04 6.97 6.71 1mn0A1 GLN 306 HE22 -0.01 0.36 -0.12 -0.04 7.69 7.88 1mn0A1 VAL 307 H -0.00 0.17 0.14 -0.55 8.24 7.99 1mn0A1 VAL 307 HA 0.01 0.07 0.61 -0.75 4.13 4.07 1mn0A1 VAL 307 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1mn0A1 VAL 307 HG13 0.02 0.06 -0.20 -0.04 0.97 0.80 1mn0A1 VAL 307 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 1mn0A1 SER 308 H 0.01 0.15 0.04 -0.55 8.46 8.12 1mn0A1 SER 308 HA 0.01 0.04 0.16 -0.75 4.49 3.94 1mn0A1 SER 308 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 1mn0A1 SER 308 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1mn0A1 PRO 309 HA -0.02 0.09 0.42 -0.51 4.44 4.43 1mn0A1 PRO 309 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.18 1mn0A1 PRO 309 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1mn0A1 PRO 309 HG2 -0.04 0.03 0.03 -0.04 2.03 2.00 1mn0A1 PRO 309 HG3 -0.03 0.01 0.01 -0.04 2.03 1.99 1mn0A1 PRO 309 HD2 -0.01 0.01 0.12 -0.04 3.68 3.76 1mn0A1 PRO 309 HD3 -0.00 0.21 0.03 -0.04 3.65 3.84 1mn0A1 GLY 310 H -0.02 0.13 0.21 -0.55 8.43 8.20 1mn0A1 GLY 310 HA2 -0.03 -0.04 0.39 -0.51 4.01 3.82 1mn0A1 GLY 310 HA3 -0.04 0.22 0.68 -0.51 4.01 4.36 1mn0A1 SER 311 H -0.01 0.22 -0.10 -0.55 8.46 8.03 1mn0A1 SER 311 HA -0.01 0.30 0.26 -0.75 4.49 4.29 1mn0A1 SER 311 HB2 0.01 0.28 0.01 -0.04 3.95 4.21 1mn0A1 SER 311 HB3 0.00 0.08 -0.16 -0.04 3.93 3.81 1mn0A1 GLU 312 H -0.01 -0.03 -0.35 -0.55 8.60 7.67 1mn0A1 GLU 312 HA 0.00 0.08 0.33 -0.75 4.29 3.95 1mn0A1 GLU 312 HB2 -0.01 -0.10 0.02 -0.04 2.09 1.97 1mn0A1 GLU 312 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 1mn0A1 GLU 312 HG2 0.00 0.26 0.08 -0.04 2.34 2.65 1mn0A1 GLU 312 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1mn0A1 GLN 313 H -0.01 0.23 -0.36 -0.55 8.47 7.78 1mn0A1 GLN 313 HA -0.01 0.22 0.93 -0.75 4.36 4.74 1mn0A1 GLN 313 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1mn0A1 GLN 313 HB3 -0.02 0.03 -0.04 -0.04 2.02 1.95 1mn0A1 GLN 313 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 1mn0A1 GLN 313 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.37 1mn0A1 GLN 313 HE21 -0.02 -0.12 0.02 -0.04 6.97 6.81 1mn0A1 GLN 313 HE22 -0.02 0.05 0.03 -0.04 7.69 7.70 1mn0A1 ILE 314 H -0.01 0.29 -0.10 -0.55 8.25 7.88 1mn0A1 ILE 314 HA -0.01 0.19 0.85 -0.75 4.18 4.45 1mn0A1 ILE 314 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1mn0A1 ILE 314 HG12 -0.02 0.19 -0.33 -0.04 1.49 1.28 1mn0A1 ILE 314 HG13 -0.03 0.04 -0.10 -0.04 1.21 1.07 1mn0A1 ILE 314 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1mn0A1 ILE 314 HD13 -0.05 -0.06 -0.27 -0.04 0.88 0.46 1mn0A1 PRO 315 HA 0.00 0.22 0.46 -0.51 4.44 4.61 1mn0A1 PRO 315 HB2 0.00 -0.00 -0.07 -0.04 2.28 2.18 1mn0A1 PRO 315 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1mn0A1 PRO 315 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1mn0A1 PRO 315 HG3 0.00 0.07 0.02 -0.04 2.03 2.07 1mn0A1 PRO 315 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1mn0A1 PRO 315 HD3 -0.00 0.24 -0.41 -0.04 3.65 3.44 1mn0A1 GLU 316 H -0.00 0.11 -0.31 -0.55 8.60 7.85 1mn0A1 GLU 316 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1mn0A1 GLU 316 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1mn0A1 GLU 316 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 1mn0A1 GLU 316 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 1mn0A1 GLU 316 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.29 1mn0A1 LEU 317 H -0.00 0.50 -0.42 -0.55 8.37 7.91 1mn0A1 LEU 317 HA 0.00 -0.01 0.31 -0.75 4.35 3.90 1mn0A1 LEU 317 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.67 1mn0A1 LEU 317 HB3 -0.00 -0.07 -0.11 -0.04 1.64 1.42 1mn0A1 LEU 317 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1mn0A1 LEU 317 HD13 -0.03 -0.04 -0.32 -0.04 0.93 0.50 1mn0A1 LEU 317 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 1mn0A1 GLY 318 H 0.01 0.51 -0.27 -0.55 8.43 8.13 1mn0A1 GLY 318 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 1mn0A1 GLY 318 HA3 0.02 0.13 0.83 -0.51 4.01 4.47 1mn0A1 ASP 319 H 0.03 0.25 0.15 -0.55 8.40 8.27 1mn0A1 ASP 319 HA 0.02 0.16 0.98 -0.75 4.63 5.04 1mn0A1 ASP 319 HB2 0.02 0.06 -0.08 -0.04 2.71 2.67 1mn0A1 ASP 319 HB3 0.03 0.04 0.17 -0.04 2.70 2.90 1mn0A1 ILE 320 H 0.03 0.13 0.06 -0.55 8.25 7.93 1mn0A1 ILE 320 HA 0.07 0.37 0.98 -0.75 4.18 4.85 1mn0A1 ILE 320 HB 0.04 0.00 0.04 -0.04 1.89 1.94 1mn0A1 ILE 320 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 1mn0A1 ILE 320 HG13 0.04 0.01 -0.15 -0.04 1.21 1.07 1mn0A1 ILE 320 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1mn0A1 ILE 320 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1mn0A1 SER 321 H 0.05 -0.01 -0.26 -0.55 8.46 7.69 1mn0A1 SER 321 HA 0.05 0.15 0.61 -0.75 4.49 4.56 1mn0A1 SER 321 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1mn0A1 SER 321 HB3 0.03 -0.05 0.10 -0.04 3.93 3.97 1mn0A1 LEU 322 H 0.04 0.76 0.24 -0.55 8.37 8.86 1mn0A1 LEU 322 HA 0.08 0.14 0.79 -0.75 4.35 4.61 1mn0A1 LEU 322 HB2 0.10 0.10 -0.18 -0.04 1.64 1.62 1mn0A1 LEU 322 HB3 0.02 -0.07 -0.17 -0.04 1.64 1.38 1mn0A1 LEU 322 HG -0.00 0.06 -0.27 -0.04 1.64 1.38 1mn0A1 LEU 322 HD13 0.13 0.02 -0.08 -0.04 0.93 0.96 1mn0A1 LEU 322 HD23 -0.19 -0.00 -0.19 -0.04 0.89 0.46 1mn0A1 LYS 323 H 0.03 0.18 0.03 -0.55 8.42 8.11 1mn0A1 LYS 323 HA 0.01 0.02 0.67 -0.75 4.32 4.27 1mn0A1 LYS 323 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1mn0A1 LYS 323 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 1mn0A1 LYS 323 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 1mn0A1 LYS 323 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 1mn0A1 LYS 323 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1mn0A1 LYS 323 HD3 0.02 -0.03 -0.20 -0.04 1.68 1.42 1mn0A1 LYS 323 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1mn0A1 LYS 323 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.89 1mn0A1 ALA 324 H 0.00 0.04 0.03 -0.55 8.40 7.92 1mn0A1 ALA 324 HA -0.01 0.16 0.08 -0.75 4.34 3.81 1mn0A1 ALA 324 HB3 -0.00 -0.03 -0.13 -0.04 1.41 1.21 1mn0A1 GLY 325 H -0.02 0.50 0.24 -0.55 8.43 8.61 1mn0A1 GLY 325 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1mn0A1 GLY 325 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 1mn0A1 GLU 326 H 0.00 0.59 -0.33 -0.55 8.60 8.31 1mn0A1 GLU 326 HA 0.02 0.09 0.70 -0.75 4.29 4.34 1mn0A1 GLU 326 HB2 0.02 0.05 0.02 -0.04 2.09 2.13 1mn0A1 GLU 326 HB3 0.04 -0.03 -0.08 -0.04 1.99 1.88 1mn0A1 GLU 326 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1mn0A1 GLU 326 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 1mn0A1 LYS 327 H 0.03 0.10 0.18 -0.55 8.42 8.18 1mn0A1 LYS 327 HA 0.03 0.31 1.01 -0.75 4.32 4.91 1mn0A1 LYS 327 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 1mn0A1 LYS 327 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 1mn0A1 LYS 327 HG2 0.05 -0.03 -0.21 -0.04 1.46 1.23 1mn0A1 LYS 327 HG3 0.06 0.14 0.04 -0.04 1.46 1.65 1mn0A1 LYS 327 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1mn0A1 LYS 327 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1mn0A1 LYS 327 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 1mn0A1 LYS 327 HE3 0.08 0.02 -0.05 -0.04 2.99 2.99 1mn0A1 TYR 328 H 0.13 0.72 0.41 -0.55 8.29 9.00 1mn0A1 TYR 328 HA 0.04 0.11 0.67 -0.75 4.56 4.62 1mn0A1 TYR 328 HB2 0.03 0.02 0.03 -0.04 3.06 3.10 1mn0A1 TYR 328 HB3 -0.02 -0.11 0.15 -0.04 2.98 2.96 1mn0A1 TYR 328 HD2 0.16 -0.04 -0.28 -0.04 7.15 6.94 1mn0A1 TYR 328 HE2 0.06 -0.01 -0.12 -0.04 6.85 6.75 1mn0A1 GLN 329 H -0.51 0.26 0.24 -0.55 8.47 7.91 1mn0A1 GLN 329 HA -0.07 0.42 0.97 -0.75 4.36 4.93 1mn0A1 GLN 329 HB2 -0.04 -0.05 0.06 -0.04 2.15 2.07 1mn0A1 GLN 329 HB3 0.11 -0.03 0.03 -0.04 2.02 2.09 1mn0A1 GLN 329 HG2 0.06 0.15 0.10 -0.04 2.40 2.67 1mn0A1 GLN 329 HG3 0.04 -0.01 -0.31 -0.04 2.39 2.07 1mn0A1 GLN 329 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 1mn0A1 GLN 329 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1mn0A1 ALA 330 H -0.10 0.57 0.37 -0.55 8.40 8.69 1mn0A1 ALA 330 HA -0.06 0.12 0.65 -0.75 4.34 4.31 1mn0A1 ALA 330 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1mn0A1 THR 331 H 0.07 0.15 0.23 -0.55 8.28 8.19 1mn0A1 THR 331 HA 0.21 0.43 1.14 -0.75 4.39 5.42 1mn0A1 THR 331 HB 0.06 -0.09 0.09 -0.04 4.32 4.34 1mn0A1 THR 331 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 1mn0A1 THR 332 H 0.04 0.78 0.47 -0.55 8.28 9.02 1mn0A1 THR 332 HA -0.06 0.21 1.16 -0.75 4.39 4.95 1mn0A1 THR 332 HB 0.04 -0.03 0.19 -0.04 4.32 4.47 1mn0A1 THR 332 HG23 -0.36 0.02 0.04 -0.04 1.22 0.88 1mn0A1 ILE 333 H -0.16 0.87 0.45 -0.55 8.25 8.87 1mn0A1 ILE 333 HA -0.21 0.27 1.23 -0.75 4.18 4.71 1mn0A1 ILE 333 HB 0.07 -0.03 0.12 -0.04 1.89 2.01 1mn0A1 ILE 333 HG12 -0.06 -0.01 -0.12 -0.04 1.49 1.26 1mn0A1 ILE 333 HG13 -0.06 -0.12 -0.56 -0.04 1.21 0.43 1mn0A1 ILE 333 HG23 0.02 -0.01 -0.35 -0.04 0.93 0.54 1mn0A1 ILE 333 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.60 1mn0A1 TYR 334 H -0.03 0.88 0.40 -0.55 8.29 8.98 1mn0A1 TYR 334 HA 0.16 0.32 1.16 -0.75 4.56 5.45 1mn0A1 TYR 334 HB2 0.34 -0.03 0.23 -0.04 3.06 3.55 1mn0A1 TYR 334 HB3 0.67 -0.00 0.06 -0.04 2.98 3.67 1mn0A1 TYR 334 HD2 -0.62 0.05 -0.03 -0.04 7.15 6.51 1mn0A1 TYR 334 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1mn0A1 SER 335 H 0.30 0.68 0.34 -0.55 8.46 9.24 1mn0A1 SER 335 HA 0.32 0.20 1.20 -0.75 4.49 5.45 1mn0A1 SER 335 HB2 0.12 -0.04 -0.02 -0.04 3.95 3.98 1mn0A1 SER 335 HB3 0.33 -0.01 0.04 -0.04 3.93 4.25 1mn0A1 LEU 336 H 0.22 0.57 0.36 -0.55 8.37 8.98 1mn0A1 LEU 336 HA -0.13 0.18 0.97 -0.75 4.35 4.62 1mn0A1 LEU 336 HB2 -0.30 -0.04 0.06 -0.04 1.64 1.32 1mn0A1 LEU 336 HB3 0.23 0.06 0.23 -0.04 1.64 2.11 1mn0A1 LEU 336 HG -0.07 -0.00 -0.29 -0.04 1.64 1.24 1mn0A1 LEU 336 HD13 -0.28 0.01 0.01 -0.04 0.93 0.63 1mn0A1 LEU 336 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.53 1mn0A1 HIS 337 H -0.05 0.62 0.43 -0.55 8.41 8.87 1mn0A1 HIS 337 HA 0.03 0.16 0.95 -0.75 4.63 5.02 1mn0A1 HIS 337 HB2 0.00 -0.05 -0.01 -0.04 3.26 3.17 1mn0A1 HIS 337 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.15 1mn0A1 HIS 337 HD2 0.03 -0.02 -0.21 -0.04 6.97 6.73 1mn0A1 HIS 337 HE1 0.09 -0.02 -0.10 -0.04 7.75 7.67 1mn0A1 THR 338 H 0.09 0.20 0.16 -0.55 8.28 8.18 1mn0A1 THR 338 HA 0.02 0.33 1.20 -0.75 4.39 5.19 1mn0A1 THR 338 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1mn0A1 THR 338 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 1mn0A1 LYS 339 H 0.00 0.88 0.38 -0.55 8.42 9.12 1mn0A1 LYS 339 HA 0.00 0.01 0.58 -0.75 4.32 4.16 1mn0A1 LYS 339 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 1mn0A1 LYS 339 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.84 1mn0A1 LYS 339 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1mn0A1 LYS 339 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.41 1mn0A1 LYS 339 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1mn0A1 LYS 339 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1mn0A1 LYS 339 HE2 -0.01 -0.05 -0.30 -0.04 2.99 2.59 1mn0A1 LYS 339 HE3 -0.01 0.19 -0.23 -0.04 2.99 2.91 1mn0A1 LEU 340 H 0.00 0.13 0.12 -0.55 8.37 8.08 1mn0A1 LEU 340 HA 0.00 0.22 0.53 -0.75 4.35 4.35 1mn0A1 LEU 340 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 1mn0A1 LEU 340 HB3 0.00 0.00 0.08 -0.04 1.64 1.68 1mn0A1 LEU 340 HG 0.01 0.08 -0.00 -0.04 1.64 1.69 1mn0A1 LEU 340 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1mn0A1 LEU 340 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80