============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 13 1.040 41.659 21.053 59.276 -99.200 -91.000 TRP6 13 1.020 43.221 19.655 60.370 -99.200 -91.000 HIS 32 0.900 72.837 20.771 52.880 -99.200 -91.000 HIS 45 0.900 42.723 32.824 39.205 -99.200 -91.000 TYR 49 0.840 43.877 22.450 39.147 -99.200 -91.000 PHE 60 1.000 43.161 18.812 49.915 -99.200 -91.000 HIS 66 0.900 51.561 29.586 44.358 -99.200 -91.000 TYR 92 0.840 56.154 28.452 41.380 -99.200 -91.000 PHE 101 1.000 65.674 18.984 33.543 -99.200 -91.000 PHE 129 1.000 54.384 23.215 57.504 -99.200 -91.000 HIS 138 0.900 56.704 20.986 54.307 -99.200 -91.000 TYR 139 0.840 50.013 24.111 46.967 -99.200 -91.000 PHE 145 1.000 47.913 30.440 51.321 -99.200 -91.000 TYR 148 0.840 57.666 31.753 62.955 -99.200 -91.000 TYR 179 0.840 60.379 41.746 33.488 -99.200 -91.000 PHE 197 1.000 44.754 35.951 22.394 -99.200 -91.000 PHE 228 1.000 38.893 45.360 27.590 -99.200 -91.000 PHE 234 1.000 50.427 46.724 35.343 -99.200 -91.000 PHE 245 1.000 36.155 42.181 17.721 -99.200 -91.000 TYR 263 0.840 58.142 37.926 19.476 -99.200 -91.000 PHE 265 1.000 54.080 37.193 24.988 -99.200 -91.000 HIS 282 0.900 53.028 38.639 9.435 -99.200 -91.000 TRP 285 1.040 57.400 37.771 11.639 -99.200 -91.000 TRP6 285 1.020 57.206 38.528 9.412 -99.200 -91.000 PHE 305 1.000 49.066 26.429 5.315 -99.200 -91.000 TRP 313 1.040 51.345 26.801 20.356 -99.200 -91.000 TRP6 313 1.020 49.596 25.430 19.529 -99.200 -91.000 PHE 318 1.000 59.327 32.049 39.293 -99.200 -91.000 TRP 321 1.040 62.008 35.341 35.406 -99.200 -91.000 TRP6 321 1.020 63.498 36.924 34.481 -99.200 -91.000 TYR 334 0.840 59.213 46.949 44.277 -99.200 -91.000 PHE 344 1.000 51.874 43.313 38.384 -99.200 -91.000 HIS 347 0.900 40.430 43.796 46.388 -99.200 -91.000 PHE 351 1.000 47.527 33.287 58.518 -99.200 -91.000 PHE 358 1.000 41.875 30.509 48.473 -99.200 -91.000 HIS 362 0.900 36.645 31.360 43.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mc5B1 ALA 1 HA -0.01 -0.07 0.17 -0.75 4.34 3.67 1mc5B1 ALA 1 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 1mc5B1 ASN 2 H -0.02 0.08 0.07 -0.55 8.53 8.11 1mc5B1 ASN 2 HA -0.03 0.09 0.69 -0.75 4.76 4.76 1mc5B1 ASN 2 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.92 1mc5B1 ASN 2 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.77 1mc5B1 ASN 2 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.98 1mc5B1 ASN 2 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1mc5B1 GLU 3 H -0.04 0.14 0.15 -0.55 8.60 8.31 1mc5B1 GLU 3 HA -0.02 0.11 0.66 -0.75 4.29 4.29 1mc5B1 GLU 3 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.06 1mc5B1 GLU 3 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 1mc5B1 GLU 3 HG2 -0.02 0.16 -0.02 -0.04 2.34 2.42 1mc5B1 GLU 3 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1mc5B1 VAL 4 H -0.02 0.05 0.11 -0.55 8.24 7.84 1mc5B1 VAL 4 HA -0.03 0.20 0.51 -0.75 4.13 4.06 1mc5B1 VAL 4 HB -0.01 -0.06 0.02 -0.04 2.12 2.04 1mc5B1 VAL 4 HG13 0.01 0.01 -0.29 -0.04 0.97 0.65 1mc5B1 VAL 4 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.88 1mc5B1 ILE 5 H -0.04 0.76 0.30 -0.55 8.25 8.72 1mc5B1 ILE 5 HA -0.08 0.17 0.92 -0.75 4.18 4.43 1mc5B1 ILE 5 HB -0.12 0.03 0.09 -0.04 1.89 1.84 1mc5B1 ILE 5 HG12 -0.27 -0.00 -0.07 -0.04 1.49 1.11 1mc5B1 ILE 5 HG13 -0.17 0.13 -0.25 -0.04 1.21 0.88 1mc5B1 ILE 5 HG23 -0.30 -0.03 -0.28 -0.04 0.93 0.28 1mc5B1 ILE 5 HD13 -0.64 -0.01 -0.10 -0.04 0.88 0.09 1mc5B1 LYS 6 H -0.02 0.23 0.14 -0.55 8.42 8.22 1mc5B1 LYS 6 HA 0.05 0.40 1.06 -0.75 4.32 5.07 1mc5B1 LYS 6 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 1mc5B1 LYS 6 HB3 0.04 0.00 0.06 -0.04 1.79 1.86 1mc5B1 LYS 6 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 1mc5B1 LYS 6 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.23 1mc5B1 LYS 6 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1mc5B1 LYS 6 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1mc5B1 LYS 6 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1mc5B1 LYS 6 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1mc5B1 CYS 7 H 0.10 0.50 0.24 -0.55 8.50 8.79 1mc5B1 CYS 7 HA 0.11 0.15 0.77 -0.75 4.58 4.86 1mc5B1 CYS 7 HB2 0.23 -0.08 0.18 -0.04 2.97 3.26 1mc5B1 CYS 7 HB3 0.25 0.05 -0.22 -0.04 2.97 3.01 1mc5B1 LYS 8 H 0.13 0.11 0.22 -0.55 8.42 8.33 1mc5B1 LYS 8 HA 0.12 0.41 0.95 -0.75 4.32 5.04 1mc5B1 LYS 8 HB2 0.22 -0.03 0.08 -0.04 1.87 2.10 1mc5B1 LYS 8 HB3 0.22 -0.01 0.03 -0.04 1.79 1.99 1mc5B1 LYS 8 HG2 0.10 0.04 -0.13 -0.04 1.46 1.43 1mc5B1 LYS 8 HG3 0.11 -0.05 -0.02 -0.04 1.46 1.45 1mc5B1 LYS 8 HD2 0.08 0.01 -0.04 -0.04 1.69 1.71 1mc5B1 LYS 8 HD3 0.14 0.00 -0.01 -0.04 1.68 1.76 1mc5B1 LYS 8 HE2 0.11 -0.02 -0.09 -0.04 2.99 2.95 1mc5B1 LYS 8 HE3 0.07 0.03 -0.12 -0.04 2.99 2.93 1mc5B1 ALA 9 H 0.13 0.50 0.39 -0.55 8.40 8.88 1mc5B1 ALA 9 HA 0.39 0.09 0.63 -0.75 4.34 4.69 1mc5B1 ALA 9 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.33 1mc5B1 ALA 10 H 0.28 0.67 0.21 -0.55 8.40 9.02 1mc5B1 ALA 10 HA -0.16 0.09 0.45 -0.75 4.34 3.96 1mc5B1 ALA 10 HB3 -0.20 -0.02 0.03 -0.04 1.41 1.18 1mc5B1 VAL 11 H -0.16 0.67 0.30 -0.55 8.24 8.51 1mc5B1 VAL 11 HA -0.30 0.15 0.59 -0.75 4.13 3.83 1mc5B1 VAL 11 HB -0.61 0.04 0.10 -0.04 2.12 1.61 1mc5B1 VAL 11 HG13 -1.46 -0.02 -0.30 -0.04 0.97 -0.86 1mc5B1 VAL 11 HG23 -0.38 0.02 -0.15 -0.04 0.95 0.40 1mc5B1 ALA 12 H -0.26 0.65 0.24 -0.55 8.40 8.49 1mc5B1 ALA 12 HA -0.04 0.16 0.79 -0.75 4.34 4.50 1mc5B1 ALA 12 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1mc5B1 TRP 13 H 0.09 0.24 -0.02 -0.55 7.97 7.73 1mc5B1 TRP 13 HA 0.06 0.02 0.44 -0.75 4.62 4.38 1mc5B1 TRP 13 HB2 -0.03 0.02 0.08 -0.04 3.23 3.26 1mc5B1 TRP 13 HB3 -0.01 0.03 -0.01 -0.04 3.23 3.19 1mc5B1 TRP 13 HD1 -0.03 0.05 -0.00 -0.04 7.22 7.20 1mc5B1 TRP 13 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.10 1mc5B1 TRP 13 HE3 0.02 0.03 0.03 -0.04 7.59 7.63 1mc5B1 TRP 13 HZ2 -0.00 -0.03 -0.08 -0.04 7.44 7.29 1mc5B1 TRP 13 HZ3 0.01 0.05 -0.05 -0.04 7.13 7.10 1mc5B1 TRP 13 HH2 0.01 0.07 -0.16 -0.04 7.19 7.07 1mc5B1 GLU 14 H 0.08 0.20 -0.07 -0.55 8.60 8.26 1mc5B1 GLU 14 HA -0.35 0.14 0.72 -0.75 4.29 4.04 1mc5B1 GLU 14 HB2 -0.00 -0.01 -0.29 -0.04 2.09 1.74 1mc5B1 GLU 14 HB3 -0.08 -0.01 -0.07 -0.04 1.99 1.78 1mc5B1 GLU 14 HG2 -0.23 0.18 0.01 -0.04 2.34 2.26 1mc5B1 GLU 14 HG3 -0.16 -0.01 0.09 -0.04 2.34 2.21 1mc5B1 ALA 15 H -0.95 0.10 0.09 -0.55 8.40 7.10 1mc5B1 ALA 15 HA -0.62 0.17 0.46 -0.75 4.34 3.59 1mc5B1 ALA 15 HB3 -0.46 0.02 -0.01 -0.04 1.41 0.92 1mc5B1 GLY 16 H -0.14 0.67 0.29 -0.55 8.43 8.71 1mc5B1 GLY 16 HA2 -0.09 -0.07 0.36 -0.51 4.01 3.71 1mc5B1 GLY 16 HA3 -0.10 0.04 0.42 -0.51 4.01 3.86 1mc5B1 LYS 17 H -0.13 0.32 -0.37 -0.55 8.42 7.68 1mc5B1 LYS 17 HA -0.07 0.17 0.93 -0.75 4.32 4.59 1mc5B1 LYS 17 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1mc5B1 LYS 17 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 1mc5B1 LYS 17 HG2 -0.09 0.18 -0.32 -0.04 1.46 1.19 1mc5B1 LYS 17 HG3 -0.04 -0.08 -0.09 -0.04 1.46 1.21 1mc5B1 LYS 17 HD2 -0.04 -0.06 -0.01 -0.04 1.69 1.54 1mc5B1 LYS 17 HD3 -0.06 0.18 -0.15 -0.04 1.68 1.61 1mc5B1 LYS 17 HE2 -0.07 0.07 -0.11 -0.04 2.99 2.84 1mc5B1 LYS 17 HE3 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1mc5B1 PRO 18 HA -0.14 0.01 0.46 -0.51 4.44 4.26 1mc5B1 PRO 18 HB2 -0.04 0.07 0.08 -0.04 2.28 2.35 1mc5B1 PRO 18 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.00 1mc5B1 PRO 18 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.01 1mc5B1 PRO 18 HG3 -0.03 0.02 0.06 -0.04 2.03 2.03 1mc5B1 PRO 18 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1mc5B1 PRO 18 HD3 -0.06 0.14 0.15 -0.04 3.65 3.84 1mc5B1 LEU 19 H -0.08 -0.02 0.13 -0.55 8.37 7.86 1mc5B1 LEU 19 HA -0.04 0.22 0.54 -0.75 4.35 4.32 1mc5B1 LEU 19 HB2 -0.06 -0.11 -0.02 -0.04 1.64 1.41 1mc5B1 LEU 19 HB3 -0.07 0.02 -0.18 -0.04 1.64 1.36 1mc5B1 LEU 19 HG -0.09 -0.05 -0.03 -0.04 1.64 1.43 1mc5B1 LEU 19 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 1mc5B1 LEU 19 HD23 0.01 0.05 -0.18 -0.04 0.89 0.73 1mc5B1 SER 20 H -0.05 0.84 0.24 -0.55 8.46 8.94 1mc5B1 SER 20 HA -0.00 0.14 1.01 -0.75 4.49 4.88 1mc5B1 SER 20 HB2 0.19 0.04 -0.04 -0.04 3.95 4.10 1mc5B1 SER 20 HB3 0.23 0.01 0.16 -0.04 3.93 4.29 1mc5B1 ILE 21 H -0.08 0.15 0.11 -0.55 8.25 7.89 1mc5B1 ILE 21 HA -0.16 0.07 0.42 -0.75 4.18 3.75 1mc5B1 ILE 21 HB -0.07 -0.00 0.16 -0.04 1.89 1.93 1mc5B1 ILE 21 HG12 -0.21 -0.00 0.08 -0.04 1.49 1.31 1mc5B1 ILE 21 HG13 -0.23 -0.05 0.02 -0.04 1.21 0.91 1mc5B1 ILE 21 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1mc5B1 ILE 21 HD13 -0.82 0.03 -0.13 -0.04 0.88 -0.08 1mc5B1 GLU 22 H 0.00 0.71 0.52 -0.55 8.60 9.28 1mc5B1 GLU 22 HA 0.08 0.15 0.95 -0.75 4.29 4.72 1mc5B1 GLU 22 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1mc5B1 GLU 22 HB3 0.16 0.03 0.05 -0.04 1.99 2.19 1mc5B1 GLU 22 HG2 0.16 0.04 -0.60 -0.04 2.34 1.89 1mc5B1 GLU 22 HG3 0.27 -0.04 -0.05 -0.04 2.34 2.48 1mc5B1 GLU 23 H 0.09 0.13 0.19 -0.55 8.60 8.47 1mc5B1 GLU 23 HA 0.08 0.15 0.66 -0.75 4.29 4.42 1mc5B1 GLU 23 HB2 0.07 -0.05 0.19 -0.04 2.09 2.26 1mc5B1 GLU 23 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1mc5B1 GLU 23 HG2 0.06 -0.05 0.01 -0.04 2.34 2.33 1mc5B1 GLU 23 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 1mc5B1 ILE 24 H 0.08 0.79 0.44 -0.55 8.25 9.01 1mc5B1 ILE 24 HA 0.08 0.13 1.07 -0.75 4.18 4.71 1mc5B1 ILE 24 HB 0.06 0.17 0.19 -0.04 1.89 2.27 1mc5B1 ILE 24 HG12 0.08 0.06 -0.17 -0.04 1.49 1.42 1mc5B1 ILE 24 HG13 0.12 -0.04 -0.49 -0.04 1.21 0.76 1mc5B1 ILE 24 HG23 -0.02 0.00 -0.33 -0.04 0.93 0.54 1mc5B1 ILE 24 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 1mc5B1 GLU 25 H 0.09 0.59 0.38 -0.55 8.60 9.12 1mc5B1 GLU 25 HA 0.06 0.36 1.17 -0.75 4.29 5.12 1mc5B1 GLU 25 HB2 0.06 -0.05 0.09 -0.04 2.09 2.14 1mc5B1 GLU 25 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 1mc5B1 GLU 25 HG2 0.04 -0.01 -0.10 -0.04 2.34 2.23 1mc5B1 GLU 25 HG3 0.05 0.06 -0.17 -0.04 2.34 2.23 1mc5B1 VAL 26 H 0.05 0.89 0.36 -0.55 8.24 8.99 1mc5B1 VAL 26 HA 0.08 0.23 1.03 -0.75 4.13 4.72 1mc5B1 VAL 26 HB 0.05 -0.09 0.09 -0.04 2.12 2.13 1mc5B1 VAL 26 HG13 0.01 0.05 -0.24 -0.04 0.97 0.75 1mc5B1 VAL 26 HG23 0.29 0.00 -0.18 -0.04 0.95 1.02 1mc5B1 ALA 27 H -0.05 0.61 0.23 -0.55 8.40 8.64 1mc5B1 ALA 27 HA -0.02 0.00 0.40 -0.75 4.34 3.97 1mc5B1 ALA 27 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 1mc5B1 PRO 28 HA -0.03 0.11 0.43 -0.51 4.44 4.44 1mc5B1 PRO 28 HB2 -0.03 0.03 -0.11 -0.04 2.28 2.13 1mc5B1 PRO 28 HB3 -0.03 0.10 -0.32 -0.04 2.02 1.73 1mc5B1 PRO 28 HG2 -0.02 -0.03 -0.06 -0.04 2.03 1.88 1mc5B1 PRO 28 HG3 -0.02 0.11 -0.06 -0.04 2.03 2.01 1mc5B1 PRO 28 HD2 -0.02 0.02 0.11 -0.04 3.68 3.75 1mc5B1 PRO 28 HD3 -0.02 0.10 -0.13 -0.04 3.65 3.55 1mc5B1 PRO 29 HA -0.03 -0.03 0.20 -0.51 4.44 4.07 1mc5B1 PRO 29 HB2 -0.03 0.02 -0.27 -0.04 2.28 1.96 1mc5B1 PRO 29 HB3 -0.02 -0.04 -0.41 -0.04 2.02 1.51 1mc5B1 PRO 29 HG2 -0.01 -0.01 -0.36 -0.04 2.03 1.61 1mc5B1 PRO 29 HG3 -0.01 0.02 -0.12 -0.04 2.03 1.88 1mc5B1 PRO 29 HD2 -0.03 0.11 -0.02 -0.04 3.68 3.70 1mc5B1 PRO 29 HD3 -0.03 0.17 0.09 -0.04 3.65 3.85 1mc5B1 LYS 30 H -0.03 0.04 0.02 -0.55 8.42 7.89 1mc5B1 LYS 30 HA -0.03 0.20 0.70 -0.75 4.32 4.43 1mc5B1 LYS 30 HB2 -0.02 -0.01 0.00 -0.04 1.87 1.80 1mc5B1 LYS 30 HB3 -0.02 -0.13 0.16 -0.04 1.79 1.76 1mc5B1 LYS 30 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.41 1mc5B1 LYS 30 HG3 -0.03 0.07 -0.09 -0.04 1.46 1.38 1mc5B1 LYS 30 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1mc5B1 LYS 30 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1mc5B1 LYS 30 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.90 1mc5B1 LYS 30 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.88 1mc5B1 ALA 31 H -0.03 0.13 0.12 -0.55 8.40 8.07 1mc5B1 ALA 31 HA -0.14 0.05 0.46 -0.75 4.34 3.96 1mc5B1 ALA 31 HB3 -0.05 0.01 0.07 -0.04 1.41 1.41 1mc5B1 HIS 32 H -0.32 0.63 0.20 -0.55 8.41 8.37 1mc5B1 HIS 32 HA -0.02 0.02 0.29 -0.75 4.63 4.16 1mc5B1 HIS 32 HB2 -0.02 0.15 -0.11 -0.04 3.26 3.24 1mc5B1 HIS 32 HB3 -0.02 -0.14 0.21 -0.04 3.20 3.21 1mc5B1 HIS 32 HD2 -0.01 -0.00 -0.14 -0.04 6.97 6.77 1mc5B1 HIS 32 HE1 -0.01 0.13 0.07 -0.04 7.75 7.90 1mc5B1 GLU 33 H -0.02 0.34 0.06 -0.55 8.60 8.43 1mc5B1 GLU 33 HA -0.00 0.13 0.82 -0.75 4.29 4.48 1mc5B1 GLU 33 HB2 -0.03 -0.05 -0.06 -0.04 2.09 1.90 1mc5B1 GLU 33 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 1mc5B1 GLU 33 HG2 -0.02 -0.00 -0.17 -0.04 2.34 2.10 1mc5B1 GLU 33 HG3 -0.00 0.24 -0.67 -0.04 2.34 1.87 1mc5B1 VAL 34 H -0.01 0.58 0.22 -0.55 8.24 8.48 1mc5B1 VAL 34 HA -0.00 0.16 1.00 -0.75 4.13 4.53 1mc5B1 VAL 34 HB 0.01 0.07 0.02 -0.04 2.12 2.17 1mc5B1 VAL 34 HG13 0.01 0.02 -0.32 -0.04 0.97 0.63 1mc5B1 VAL 34 HG23 0.01 0.00 -0.33 -0.04 0.95 0.60 1mc5B1 ARG 35 H 0.01 0.62 0.29 -0.55 8.46 8.83 1mc5B1 ARG 35 HA 0.04 0.28 1.02 -0.75 4.34 4.92 1mc5B1 ARG 35 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 1mc5B1 ARG 35 HB3 0.03 -0.12 0.12 -0.04 1.80 1.79 1mc5B1 ARG 35 HG2 0.12 -0.06 -0.16 -0.04 1.67 1.52 1mc5B1 ARG 35 HG3 0.08 0.14 -0.10 -0.04 1.67 1.75 1mc5B1 ARG 35 HD2 -0.01 -0.02 -0.19 -0.04 3.22 2.96 1mc5B1 ARG 35 HD3 -0.02 0.15 -0.11 -0.04 3.22 3.20 1mc5B1 ILE 36 H 0.09 0.79 0.35 -0.55 8.25 8.93 1mc5B1 ILE 36 HA 0.06 0.09 1.04 -0.75 4.18 4.62 1mc5B1 ILE 36 HB 0.04 0.01 -0.14 -0.04 1.89 1.76 1mc5B1 ILE 36 HG12 0.02 -0.02 -0.39 -0.04 1.49 1.07 1mc5B1 ILE 36 HG13 0.03 0.02 -0.47 -0.04 1.21 0.75 1mc5B1 ILE 36 HG23 0.01 -0.00 -0.47 -0.04 0.93 0.42 1mc5B1 ILE 36 HD13 0.02 -0.00 -0.30 -0.04 0.88 0.56 1mc5B1 LYS 37 H 0.03 0.77 0.31 -0.55 8.42 8.98 1mc5B1 LYS 37 HA -0.39 0.31 1.02 -0.75 4.32 4.51 1mc5B1 LYS 37 HB2 0.10 -0.03 0.09 -0.04 1.87 2.00 1mc5B1 LYS 37 HB3 -0.03 -0.08 0.24 -0.04 1.79 1.88 1mc5B1 LYS 37 HG2 -0.24 -0.01 -0.22 -0.04 1.46 0.94 1mc5B1 LYS 37 HG3 -0.81 0.17 0.11 -0.04 1.46 0.88 1mc5B1 LYS 37 HD2 0.09 -0.01 0.01 -0.04 1.69 1.74 1mc5B1 LYS 37 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.55 1mc5B1 LYS 37 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.82 1mc5B1 LYS 37 HE3 -0.14 0.01 0.02 -0.04 2.99 2.84 1mc5B1 ILE 38 H -0.22 0.43 0.06 -0.55 8.25 7.98 1mc5B1 ILE 38 HA -0.07 0.02 0.58 -0.75 4.18 3.95 1mc5B1 ILE 38 HB -0.13 0.17 0.11 -0.04 1.89 2.00 1mc5B1 ILE 38 HG12 -0.03 -0.00 -0.17 -0.04 1.49 1.24 1mc5B1 ILE 38 HG13 0.01 0.04 -0.04 -0.04 1.21 1.17 1mc5B1 ILE 38 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.75 1mc5B1 ILE 38 HD13 0.00 -0.04 -0.27 -0.04 0.88 0.54 1mc5B1 ILE 39 H -0.07 0.54 0.57 -0.55 8.25 8.75 1mc5B1 ILE 39 HA -0.10 0.13 0.86 -0.75 4.18 4.31 1mc5B1 ILE 39 HB -0.04 0.03 0.11 -0.04 1.89 1.95 1mc5B1 ILE 39 HG12 -0.06 0.06 0.10 -0.04 1.49 1.55 1mc5B1 ILE 39 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.14 1mc5B1 ILE 39 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1mc5B1 ILE 39 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.75 1mc5B1 ALA 40 H -0.05 0.40 0.35 -0.55 8.40 8.56 1mc5B1 ALA 40 HA -0.04 0.23 0.83 -0.75 4.34 4.61 1mc5B1 ALA 40 HB3 -0.02 0.02 -0.18 -0.04 1.41 1.19 1mc5B1 THR 41 H 0.01 0.55 0.29 -0.55 8.28 8.58 1mc5B1 THR 41 HA 0.03 0.29 0.93 -0.75 4.39 4.89 1mc5B1 THR 41 HB 0.09 0.13 -0.15 -0.04 4.32 4.35 1mc5B1 THR 41 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 1mc5B1 ALA 42 H 0.03 0.59 0.33 -0.55 8.40 8.81 1mc5B1 ALA 42 HA 0.01 0.34 1.11 -0.75 4.34 5.05 1mc5B1 ALA 42 HB3 -0.02 -0.04 -0.01 -0.04 1.41 1.31 1mc5B1 VAL 43 H -0.04 0.30 0.28 -0.55 8.24 8.23 1mc5B1 VAL 43 HA 0.14 0.08 0.97 -0.75 4.13 4.57 1mc5B1 VAL 43 HB -0.26 0.01 0.03 -0.04 2.12 1.87 1mc5B1 VAL 43 HG13 -0.63 -0.00 -0.11 -0.04 0.97 0.19 1mc5B1 VAL 43 HG23 -0.28 0.04 -0.14 -0.04 0.95 0.53 1mc5B1 CYS 44 H 0.14 0.10 0.23 -0.55 8.50 8.42 1mc5B1 CYS 44 HA -0.04 0.32 0.94 -0.75 4.58 5.04 1mc5B1 CYS 44 HB2 0.02 0.12 -0.04 -0.04 2.97 3.03 1mc5B1 CYS 44 HB3 0.30 -0.05 0.09 -0.04 2.97 3.27 1mc5B1 HIS 45 H 0.04 0.24 0.20 -0.55 8.41 8.34 1mc5B1 HIS 45 HA 0.17 0.13 0.43 -0.75 4.63 4.60 1mc5B1 HIS 45 HB2 0.08 -0.02 0.14 -0.04 3.26 3.41 1mc5B1 HIS 45 HB3 0.08 0.08 0.08 -0.04 3.20 3.40 1mc5B1 HIS 45 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 1mc5B1 HIS 45 HE1 0.05 0.05 0.10 -0.04 7.75 7.90 1mc5B1 THR 46 H 0.22 0.02 -0.32 -0.55 8.28 7.64 1mc5B1 THR 46 HA 0.17 0.15 0.42 -0.75 4.39 4.38 1mc5B1 THR 46 HB 0.05 -0.08 0.03 -0.04 4.32 4.27 1mc5B1 THR 46 HG23 -0.18 0.04 -0.09 -0.04 1.22 0.95 1mc5B1 ASP 47 H 0.31 0.11 -0.16 -0.55 8.40 8.12 1mc5B1 ASP 47 HA 0.23 0.08 0.42 -0.75 4.63 4.60 1mc5B1 ASP 47 HB2 0.45 0.12 0.17 -0.04 2.71 3.41 1mc5B1 ASP 47 HB3 0.50 0.07 0.05 -0.04 2.70 3.28 1mc5B1 ALA 48 H 0.41 0.27 -0.16 -0.55 8.40 8.37 1mc5B1 ALA 48 HA 0.20 0.07 0.39 -0.75 4.34 4.24 1mc5B1 ALA 48 HB3 0.46 0.03 0.08 -0.04 1.41 1.94 1mc5B1 TYR 49 H 0.33 0.57 -0.15 -0.55 8.29 8.50 1mc5B1 TYR 49 HA 0.09 0.02 0.41 -0.75 4.56 4.33 1mc5B1 TYR 49 HB2 0.09 0.03 0.12 -0.04 3.06 3.27 1mc5B1 TYR 49 HB3 0.09 0.09 0.18 -0.04 2.98 3.30 1mc5B1 TYR 49 HD2 0.05 0.01 -0.02 -0.04 7.15 7.15 1mc5B1 TYR 49 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1mc5B1 THR 50 H 0.16 0.44 -0.13 -0.55 8.28 8.20 1mc5B1 THR 50 HA -0.13 -0.03 0.48 -0.75 4.39 3.95 1mc5B1 THR 50 HB -0.16 0.07 0.10 -0.04 4.32 4.28 1mc5B1 THR 50 HG23 -0.23 0.01 -0.04 -0.04 1.22 0.92 1mc5B1 LEU 51 H 0.03 0.33 -0.28 -0.55 8.37 7.90 1mc5B1 LEU 51 HA 0.14 0.08 0.38 -0.75 4.35 4.19 1mc5B1 LEU 51 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.56 1mc5B1 LEU 51 HB3 -0.11 0.05 0.14 -0.04 1.64 1.68 1mc5B1 LEU 51 HG -0.16 -0.01 -0.14 -0.04 1.64 1.29 1mc5B1 LEU 51 HD13 -0.01 0.05 0.01 -0.04 0.93 0.94 1mc5B1 LEU 51 HD23 -0.66 -0.03 -0.06 -0.04 0.89 0.09 1mc5B1 SER 52 H -0.00 0.50 -0.09 -0.55 8.46 8.33 1mc5B1 SER 52 HA -0.03 0.02 0.42 -0.75 4.49 4.15 1mc5B1 SER 52 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 1mc5B1 SER 52 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 1mc5B1 GLY 53 H -0.07 0.22 -0.23 -0.55 8.43 7.81 1mc5B1 GLY 53 HA2 0.04 0.12 0.27 -0.51 4.01 3.94 1mc5B1 GLY 53 HA3 -0.05 0.20 0.79 -0.51 4.01 4.43 1mc5B1 ALA 54 H -0.19 0.08 0.00 -0.55 8.40 7.75 1mc5B1 ALA 54 HA -0.06 0.15 0.47 -0.75 4.34 4.14 1mc5B1 ALA 54 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 1mc5B1 ASP 55 H -0.39 0.06 -0.21 -0.55 8.40 7.32 1mc5B1 ASP 55 HA -0.14 0.09 0.55 -0.75 4.63 4.38 1mc5B1 ASP 55 HB2 -0.57 -0.00 -0.06 -0.04 2.71 2.04 1mc5B1 ASP 55 HB3 -0.13 0.06 0.15 -0.04 2.70 2.73 1mc5B1 PRO 56 HA 0.02 0.16 0.40 -0.51 4.44 4.52 1mc5B1 PRO 56 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 1mc5B1 PRO 56 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1mc5B1 PRO 56 HG2 0.06 -0.04 0.12 -0.04 2.03 2.13 1mc5B1 PRO 56 HG3 0.04 0.13 0.12 -0.04 2.03 2.29 1mc5B1 PRO 56 HD2 0.11 -0.00 0.24 -0.04 3.68 3.99 1mc5B1 PRO 56 HD3 0.11 0.30 0.45 -0.04 3.65 4.47 1mc5B1 GLU 57 H 0.03 -0.04 -0.35 -0.55 8.60 7.69 1mc5B1 GLU 57 HA 0.02 0.23 0.72 -0.75 4.29 4.50 1mc5B1 GLU 57 HB2 0.03 -0.07 -0.02 -0.04 2.09 1.99 1mc5B1 GLU 57 HB3 0.01 0.09 0.13 -0.04 1.99 2.19 1mc5B1 GLU 57 HG2 0.03 -0.08 -0.15 -0.04 2.34 2.10 1mc5B1 GLU 57 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.28 1mc5B1 GLY 58 H 0.00 0.32 -0.32 -0.55 8.43 7.88 1mc5B1 GLY 58 HA2 -0.08 0.01 0.55 -0.51 4.01 3.97 1mc5B1 GLY 58 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 1mc5B1 CYS 59 H -0.24 0.16 0.20 -0.55 8.50 8.07 1mc5B1 CYS 59 HA 0.07 0.18 0.91 -0.75 4.58 4.99 1mc5B1 CYS 59 HB2 -0.05 0.01 0.01 -0.04 2.97 2.90 1mc5B1 CYS 59 HB3 0.01 0.04 0.04 -0.04 2.97 3.01 1mc5B1 PHE 60 H 0.21 0.24 0.18 -0.55 8.34 8.41 1mc5B1 PHE 60 HA -0.03 0.07 0.60 -0.75 4.62 4.50 1mc5B1 PHE 60 HB2 0.02 -0.03 0.03 -0.04 3.15 3.12 1mc5B1 PHE 60 HB3 0.02 0.22 -0.04 -0.04 3.06 3.22 1mc5B1 PHE 60 HD2 -0.04 0.12 -0.28 -0.04 7.28 7.04 1mc5B1 PHE 60 HE2 -0.08 0.01 -0.21 -0.04 7.38 7.05 1mc5B1 PHE 60 HZ -0.10 0.27 -0.03 -0.04 7.32 7.41 1mc5B1 PRO 61 HA 0.19 0.27 0.49 -0.51 4.44 4.88 1mc5B1 PRO 61 HB2 -0.34 -0.08 -0.07 -0.04 2.28 1.74 1mc5B1 PRO 61 HB3 0.27 0.04 0.17 -0.04 2.02 2.46 1mc5B1 PRO 61 HG2 0.02 0.06 0.15 -0.04 2.03 2.22 1mc5B1 PRO 61 HG3 0.26 -0.02 0.05 -0.04 2.03 2.28 1mc5B1 PRO 61 HD2 0.12 0.14 0.54 -0.04 3.68 4.44 1mc5B1 PRO 61 HD3 0.22 0.06 0.21 -0.04 3.65 4.10 1mc5B1 VAL 62 H -0.13 0.50 0.28 -0.55 8.24 8.34 1mc5B1 VAL 62 HA -0.18 0.14 0.84 -0.75 4.13 4.17 1mc5B1 VAL 62 HB -0.28 0.20 -0.20 -0.04 2.12 1.80 1mc5B1 VAL 62 HG13 -0.54 -0.05 -0.08 -0.04 0.97 0.26 1mc5B1 VAL 62 HG23 -0.16 0.01 -0.33 -0.04 0.95 0.43 1mc5B1 ILE 63 H -0.20 0.69 0.13 -0.55 8.25 8.32 1mc5B1 ILE 63 HA -0.17 0.16 0.90 -0.75 4.18 4.31 1mc5B1 ILE 63 HB -0.46 0.03 0.14 -0.04 1.89 1.56 1mc5B1 ILE 63 HG12 -0.35 0.03 -0.25 -0.04 1.49 0.89 1mc5B1 ILE 63 HG13 -0.49 -0.05 -0.30 -0.04 1.21 0.33 1mc5B1 ILE 63 HG23 -0.17 0.02 -0.23 -0.04 0.93 0.51 1mc5B1 ILE 63 HD13 -1.24 -0.00 -0.16 -0.04 0.88 -0.57 1mc5B1 LEU 64 H -0.06 0.19 0.04 -0.55 8.37 8.00 1mc5B1 LEU 64 HA -0.34 0.12 0.48 -0.75 4.35 3.87 1mc5B1 LEU 64 HB2 0.11 0.03 0.03 -0.04 1.64 1.77 1mc5B1 LEU 64 HB3 -0.32 -0.25 0.15 -0.04 1.64 1.19 1mc5B1 LEU 64 HG -0.25 0.09 -0.10 -0.04 1.64 1.34 1mc5B1 LEU 64 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.82 1mc5B1 LEU 64 HD23 -1.21 0.02 -0.13 -0.04 0.89 -0.47 1mc5B1 GLY 65 H -0.20 0.05 0.05 -0.55 8.43 7.78 1mc5B1 GLY 65 HA2 -0.76 -0.02 0.40 -0.51 4.01 3.12 1mc5B1 GLY 65 HA3 -1.36 0.18 0.66 -0.51 4.01 2.98 1mc5B1 HIS 66 H -0.08 0.08 0.15 -0.55 8.41 8.01 1mc5B1 HIS 66 HA -0.06 0.22 0.64 -0.75 4.63 4.68 1mc5B1 HIS 66 HB2 -0.12 0.11 0.15 -0.04 3.26 3.36 1mc5B1 HIS 66 HB3 -0.23 0.05 -0.17 -0.04 3.20 2.80 1mc5B1 HIS 66 HD2 -0.59 0.12 -0.02 -0.04 6.97 6.43 1mc5B1 HIS 66 HE1 0.04 -0.25 0.01 -0.04 7.75 7.50 1mc5B1 GLU 67 H -0.14 0.05 0.03 -0.55 8.60 7.99 1mc5B1 GLU 67 HA -0.08 0.28 0.90 -0.75 4.29 4.63 1mc5B1 GLU 67 HB2 -0.15 0.04 0.15 -0.04 2.09 2.09 1mc5B1 GLU 67 HB3 -0.08 0.07 0.08 -0.04 1.99 2.01 1mc5B1 GLU 67 HG2 -0.12 0.03 -0.11 -0.04 2.34 2.11 1mc5B1 GLU 67 HG3 -0.59 -0.05 -0.33 -0.04 2.34 1.32 1mc5B1 GLY 68 H -0.01 0.32 0.06 -0.55 8.43 8.25 1mc5B1 GLY 68 HA2 -0.00 0.24 1.14 -0.51 4.01 4.89 1mc5B1 GLY 68 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 1mc5B1 ALA 69 H -0.02 0.54 0.44 -0.55 8.40 8.82 1mc5B1 ALA 69 HA -0.02 0.29 0.86 -0.75 4.34 4.71 1mc5B1 ALA 69 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 1mc5B1 GLY 70 H -0.02 0.69 0.35 -0.55 8.43 8.90 1mc5B1 GLY 70 HA2 -0.03 -0.03 0.62 -0.51 4.01 4.05 1mc5B1 GLY 70 HA3 -0.03 0.22 0.52 -0.51 4.01 4.21 1mc5B1 ILE 71 H -0.02 0.56 0.34 -0.55 8.25 8.58 1mc5B1 ILE 71 HA 0.00 0.36 1.10 -0.75 4.18 4.89 1mc5B1 ILE 71 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 1mc5B1 ILE 71 HG12 -0.00 0.09 -0.18 -0.04 1.49 1.36 1mc5B1 ILE 71 HG13 -0.02 -0.18 -0.24 -0.04 1.21 0.74 1mc5B1 ILE 71 HG23 0.01 0.05 -0.17 -0.04 0.93 0.79 1mc5B1 ILE 71 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 1mc5B1 VAL 72 H 0.01 0.61 0.19 -0.55 8.24 8.51 1mc5B1 VAL 72 HA 0.03 0.09 0.53 -0.75 4.13 4.02 1mc5B1 VAL 72 HB 0.01 -0.10 0.17 -0.04 2.12 2.16 1mc5B1 VAL 72 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.59 1mc5B1 VAL 72 HG23 0.01 0.08 -0.08 -0.04 0.95 0.92 1mc5B1 GLU 73 H 0.07 0.57 0.47 -0.55 8.60 9.16 1mc5B1 GLU 73 HA 0.06 0.09 0.71 -0.75 4.29 4.40 1mc5B1 GLU 73 HB2 0.22 -0.02 0.00 -0.04 2.09 2.25 1mc5B1 GLU 73 HB3 0.12 0.05 -0.03 -0.04 1.99 2.09 1mc5B1 GLU 73 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1mc5B1 GLU 73 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.25 1mc5B1 SER 74 H 0.03 0.41 0.26 -0.55 8.46 8.62 1mc5B1 SER 74 HA 0.00 0.05 0.43 -0.75 4.49 4.23 1mc5B1 SER 74 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1mc5B1 SER 74 HB3 -0.01 0.19 -0.17 -0.04 3.93 3.90 1mc5B1 VAL 75 H -0.01 0.26 0.19 -0.55 8.24 8.13 1mc5B1 VAL 75 HA -0.01 0.11 1.14 -0.75 4.13 4.61 1mc5B1 VAL 75 HB -0.02 0.00 0.08 -0.04 2.12 2.14 1mc5B1 VAL 75 HG13 -0.00 -0.02 -0.42 -0.04 0.97 0.50 1mc5B1 VAL 75 HG23 -0.02 0.06 0.01 -0.04 0.95 0.97 1mc5B1 GLY 76 H -0.03 0.62 0.31 -0.55 8.43 8.78 1mc5B1 GLY 76 HA2 -0.04 0.17 0.39 -0.51 4.01 4.02 1mc5B1 GLY 76 HA3 -0.06 0.37 0.14 -0.51 4.01 3.95 1mc5B1 GLU 77 H -0.08 0.09 -0.02 -0.55 8.60 8.04 1mc5B1 GLU 77 HA -0.08 0.17 0.50 -0.75 4.29 4.13 1mc5B1 GLU 77 HB2 -0.07 0.02 0.13 -0.04 2.09 2.12 1mc5B1 GLU 77 HB3 -0.06 0.07 0.12 -0.04 1.99 2.08 1mc5B1 GLU 77 HG2 -0.08 -0.07 0.08 -0.04 2.34 2.22 1mc5B1 GLU 77 HG3 -0.15 -0.03 -0.19 -0.04 2.34 1.94 1mc5B1 GLY 78 H -0.11 0.21 0.14 -0.55 8.43 8.13 1mc5B1 GLY 78 HA2 -0.11 0.05 0.34 -0.51 4.01 3.78 1mc5B1 GLY 78 HA3 -0.60 0.08 0.55 -0.51 4.01 3.52 1mc5B1 VAL 79 H -0.12 0.31 -0.50 -0.55 8.24 7.37 1mc5B1 VAL 79 HA 0.02 0.00 0.67 -0.75 4.13 4.07 1mc5B1 VAL 79 HB -0.04 0.22 0.08 -0.04 2.12 2.34 1mc5B1 VAL 79 HG13 0.00 0.03 -0.19 -0.04 0.97 0.77 1mc5B1 VAL 79 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.78 1mc5B1 THR 80 H 0.03 0.05 0.22 -0.55 8.28 8.04 1mc5B1 THR 80 HA 0.00 0.27 0.90 -0.75 4.39 4.81 1mc5B1 THR 80 HB 0.02 -0.07 0.13 -0.04 4.32 4.36 1mc5B1 THR 80 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1mc5B1 LYS 81 H 0.02 0.02 0.15 -0.55 8.42 8.06 1mc5B1 LYS 81 HA 0.01 0.10 0.38 -0.75 4.32 4.05 1mc5B1 LYS 81 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 1mc5B1 LYS 81 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1mc5B1 LYS 81 HG2 0.01 0.04 0.05 -0.04 1.46 1.53 1mc5B1 LYS 81 HG3 0.02 -0.09 0.12 -0.04 1.46 1.47 1mc5B1 LYS 81 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 1mc5B1 LYS 81 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1mc5B1 LYS 81 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1mc5B1 LYS 81 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1mc5B1 LEU 82 H 0.01 -0.01 -0.48 -0.55 8.37 7.35 1mc5B1 LEU 82 HA 0.01 0.22 0.91 -0.75 4.35 4.73 1mc5B1 LEU 82 HB2 0.01 -0.07 -0.12 -0.04 1.64 1.42 1mc5B1 LEU 82 HB3 0.01 0.01 -0.16 -0.04 1.64 1.46 1mc5B1 LEU 82 HG 0.01 -0.06 -0.38 -0.04 1.64 1.17 1mc5B1 LEU 82 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1mc5B1 LEU 82 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 1mc5B1 LYS 83 H 0.00 0.24 0.11 -0.55 8.42 8.22 1mc5B1 LYS 83 HA 0.00 0.13 0.66 -0.75 4.32 4.36 1mc5B1 LYS 83 HB2 0.00 0.04 0.01 -0.04 1.87 1.88 1mc5B1 LYS 83 HB3 0.00 0.11 -0.14 -0.04 1.79 1.72 1mc5B1 LYS 83 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1mc5B1 LYS 83 HG3 0.00 -0.05 -0.12 -0.04 1.46 1.26 1mc5B1 LYS 83 HD2 0.00 0.07 -0.08 -0.04 1.69 1.64 1mc5B1 LYS 83 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 1mc5B1 LYS 83 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1mc5B1 LYS 83 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1mc5B1 ALA 84 H 0.00 0.12 0.04 -0.55 8.40 8.02 1mc5B1 ALA 84 HA 0.01 0.00 0.10 -0.75 4.34 3.70 1mc5B1 ALA 84 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1mc5B1 GLY 85 H 0.02 0.72 0.35 -0.55 8.43 8.98 1mc5B1 GLY 85 HA2 0.01 -0.02 0.36 -0.51 4.01 3.86 1mc5B1 GLY 85 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 1mc5B1 ASP 86 H 0.01 0.37 0.03 -0.55 8.40 8.26 1mc5B1 ASP 86 HA 0.00 0.10 0.61 -0.75 4.63 4.59 1mc5B1 ASP 86 HB2 0.01 -0.08 0.12 -0.04 2.71 2.71 1mc5B1 ASP 86 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 1mc5B1 THR 87 H 0.00 0.16 0.26 -0.55 8.28 8.15 1mc5B1 THR 87 HA -0.00 0.17 0.76 -0.75 4.39 4.56 1mc5B1 THR 87 HB 0.00 0.09 0.01 -0.04 4.32 4.38 1mc5B1 THR 87 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 1mc5B1 VAL 88 H -0.01 0.70 0.40 -0.55 8.24 8.79 1mc5B1 VAL 88 HA -0.01 0.27 0.99 -0.75 4.13 4.63 1mc5B1 VAL 88 HB -0.00 -0.09 -0.08 -0.04 2.12 1.91 1mc5B1 VAL 88 HG13 0.00 0.01 -0.56 -0.04 0.97 0.38 1mc5B1 VAL 88 HG23 0.00 -0.01 -0.39 -0.04 0.95 0.51 1mc5B1 ILE 89 H -0.01 0.37 0.20 -0.55 8.25 8.26 1mc5B1 ILE 89 HA -0.01 0.16 0.85 -0.75 4.18 4.43 1mc5B1 ILE 89 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 1mc5B1 ILE 89 HG12 -0.02 0.06 0.01 -0.04 1.49 1.49 1mc5B1 ILE 89 HG13 -0.02 -0.08 -0.43 -0.04 1.21 0.64 1mc5B1 ILE 89 HG23 -0.01 0.14 -0.07 -0.04 0.93 0.94 1mc5B1 ILE 89 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 1mc5B1 PRO 90 HA -0.01 0.21 0.48 -0.51 4.44 4.61 1mc5B1 PRO 90 HB2 0.02 -0.07 -0.14 -0.04 2.28 2.04 1mc5B1 PRO 90 HB3 0.02 0.11 -0.04 -0.04 2.02 2.07 1mc5B1 PRO 90 HG2 0.01 -0.03 -0.18 -0.04 2.03 1.79 1mc5B1 PRO 90 HG3 0.01 0.04 -0.19 -0.04 2.03 1.85 1mc5B1 PRO 90 HD2 -0.00 0.17 0.08 -0.04 3.68 3.89 1mc5B1 PRO 90 HD3 -0.01 0.09 -0.09 -0.04 3.65 3.61 1mc5B1 LEU 91 H -0.04 0.52 0.21 -0.55 8.37 8.51 1mc5B1 LEU 91 HA -0.16 0.15 1.00 -0.75 4.35 4.59 1mc5B1 LEU 91 HB2 -0.11 -0.09 -0.08 -0.04 1.64 1.31 1mc5B1 LEU 91 HB3 -0.25 0.08 -0.04 -0.04 1.64 1.39 1mc5B1 LEU 91 HG -0.05 0.13 -0.44 -0.04 1.64 1.24 1mc5B1 LEU 91 HD13 -0.03 -0.05 -0.50 -0.04 0.93 0.30 1mc5B1 LEU 91 HD23 -0.06 0.03 -0.21 -0.04 0.89 0.61 1mc5B1 TYR 92 H -0.19 0.20 0.17 -0.55 8.29 7.92 1mc5B1 TYR 92 HA -0.14 0.36 0.61 -0.75 4.56 4.63 1mc5B1 TYR 92 HB2 -0.19 -0.06 0.17 -0.04 3.06 2.94 1mc5B1 TYR 92 HB3 -0.13 -0.02 0.17 -0.04 2.98 2.96 1mc5B1 TYR 92 HD2 -0.12 0.09 0.01 -0.04 7.15 7.09 1mc5B1 TYR 92 HE2 -0.01 0.08 0.13 -0.04 6.85 7.02 1mc5B1 ILE 93 H -0.78 0.09 -0.11 -0.55 8.25 6.90 1mc5B1 ILE 93 HA -0.18 0.15 0.83 -0.75 4.18 4.23 1mc5B1 ILE 93 HB -0.57 -0.03 0.19 -0.04 1.89 1.43 1mc5B1 ILE 93 HG12 -1.21 -0.09 -0.05 -0.04 1.49 0.09 1mc5B1 ILE 93 HG13 -0.25 -0.02 -0.06 -0.04 1.21 0.84 1mc5B1 ILE 93 HG23 -0.07 0.03 0.04 -0.04 0.93 0.89 1mc5B1 ILE 93 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 1mc5B1 PRO 94 HA -0.08 0.24 0.59 -0.51 4.44 4.68 1mc5B1 PRO 94 HB2 -0.05 -0.12 -0.02 -0.04 2.28 2.05 1mc5B1 PRO 94 HB3 -0.06 0.10 -0.09 -0.04 2.02 1.93 1mc5B1 PRO 94 HG2 -0.06 -0.16 -0.12 -0.04 2.03 1.65 1mc5B1 PRO 94 HG3 -0.06 -0.07 -0.09 -0.04 2.03 1.77 1mc5B1 PRO 94 HD2 -0.09 0.09 0.21 -0.04 3.68 3.85 1mc5B1 PRO 94 HD3 -0.09 0.34 -0.02 -0.04 3.65 3.84 1mc5B1 GLN 95 H -0.03 0.56 0.10 -0.55 8.47 8.55 1mc5B1 GLN 95 HA 0.00 -0.01 0.62 -0.75 4.36 4.21 1mc5B1 GLN 95 HB2 0.02 0.05 -0.09 -0.04 2.15 2.09 1mc5B1 GLN 95 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 1mc5B1 GLN 95 HG2 0.02 -0.00 -0.12 -0.04 2.40 2.26 1mc5B1 GLN 95 HG3 0.04 0.04 0.08 -0.04 2.39 2.50 1mc5B1 GLN 95 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 1mc5B1 GLN 95 HE22 0.04 0.07 -0.00 -0.04 7.69 7.75 1mc5B1 CYS 96 H -0.01 0.01 0.11 -0.55 8.50 8.07 1mc5B1 CYS 96 HA -0.02 0.18 0.53 -0.75 4.58 4.52 1mc5B1 CYS 96 HB2 -0.03 0.14 0.12 -0.04 2.97 3.17 1mc5B1 CYS 96 HB3 -0.02 -0.02 0.15 -0.04 2.97 3.04 1mc5B1 GLY 97 H 0.02 -0.06 -0.10 -0.55 8.43 7.74 1mc5B1 GLY 97 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 1mc5B1 GLY 97 HA3 0.01 0.27 0.55 -0.51 4.01 4.33 1mc5B1 GLU 98 H 0.01 -0.18 -0.26 -0.55 8.60 7.62 1mc5B1 GLU 98 HA 0.01 0.38 0.98 -0.75 4.29 4.90 1mc5B1 GLU 98 HB2 -0.00 0.00 0.01 -0.04 2.09 2.06 1mc5B1 GLU 98 HB3 -0.00 0.12 -0.05 -0.04 1.99 2.02 1mc5B1 GLU 98 HG2 -0.01 0.07 -0.21 -0.04 2.34 2.15 1mc5B1 GLU 98 HG3 -0.01 -0.12 -0.07 -0.04 2.34 2.10 1mc5B1 CYS 99 H 0.03 -0.20 0.07 -0.55 8.50 7.85 1mc5B1 CYS 99 HA 0.04 0.25 0.46 -0.75 4.58 4.58 1mc5B1 CYS 99 HB2 0.11 0.09 0.18 -0.04 2.97 3.31 1mc5B1 CYS 99 HB3 0.05 -0.00 0.17 -0.04 2.97 3.15 1mc5B1 LYS 100 H 0.08 0.14 0.15 -0.55 8.42 8.24 1mc5B1 LYS 100 HA -0.04 0.19 0.34 -0.75 4.32 4.05 1mc5B1 LYS 100 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 1mc5B1 LYS 100 HB3 -0.06 -0.09 0.11 -0.04 1.79 1.70 1mc5B1 LYS 100 HG2 -0.40 0.02 -0.18 -0.04 1.46 0.86 1mc5B1 LYS 100 HG3 -0.14 0.06 0.02 -0.04 1.46 1.36 1mc5B1 LYS 100 HD2 -0.17 0.05 -0.03 -0.04 1.69 1.50 1mc5B1 LYS 100 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 1mc5B1 LYS 100 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1mc5B1 LYS 100 HE3 -0.50 0.01 -0.05 -0.04 2.99 2.40 1mc5B1 PHE 101 H 0.40 -0.07 -0.20 -0.55 8.34 7.91 1mc5B1 PHE 101 HA -0.00 0.21 0.40 -0.75 4.62 4.48 1mc5B1 PHE 101 HB2 -0.00 -0.23 -0.16 -0.04 3.15 2.71 1mc5B1 PHE 101 HB3 -0.00 0.00 -0.35 -0.04 3.06 2.67 1mc5B1 PHE 101 HD2 -0.00 -0.15 -0.01 -0.04 7.28 7.08 1mc5B1 PHE 101 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1mc5B1 PHE 101 HZ -0.01 0.03 -0.02 -0.04 7.32 7.29 1mc5B1 CYS 102 H 0.15 -0.16 -0.25 -0.55 8.50 7.68 1mc5B1 CYS 102 HA 0.08 0.15 0.29 -0.75 4.58 4.35 1mc5B1 CYS 102 HB2 0.05 -0.03 -0.11 -0.04 2.97 2.83 1mc5B1 CYS 102 HB3 0.04 0.16 -0.09 -0.04 2.97 3.04 1mc5B1 LEU 103 H 0.03 0.30 -0.59 -0.55 8.37 7.56 1mc5B1 LEU 103 HA 0.01 0.11 0.44 -0.75 4.35 4.15 1mc5B1 LEU 103 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.58 1mc5B1 LEU 103 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.58 1mc5B1 LEU 103 HG 0.01 -0.14 -0.33 -0.04 1.64 1.14 1mc5B1 LEU 103 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1mc5B1 LEU 103 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1mc5B1 ASN 104 H 0.00 0.31 -0.47 -0.55 8.53 7.83 1mc5B1 ASN 104 HA -0.02 0.16 0.83 -0.75 4.76 4.98 1mc5B1 ASN 104 HB2 -0.10 0.06 0.06 -0.04 2.88 2.87 1mc5B1 ASN 104 HB3 -0.05 -0.01 0.15 -0.04 2.79 2.83 1mc5B1 ASN 104 HD21 -0.06 0.00 -0.02 -0.04 7.03 6.91 1mc5B1 ASN 104 HD22 -0.11 -0.01 -0.02 -0.04 7.74 7.56 1mc5B1 PRO 105 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1mc5B1 PRO 105 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1mc5B1 PRO 105 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1mc5B1 PRO 105 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1mc5B1 PRO 105 HG3 0.00 0.07 0.07 -0.04 2.03 2.12 1mc5B1 PRO 105 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 1mc5B1 PRO 105 HD3 -0.01 0.34 0.35 -0.04 3.65 4.29 1mc5B1 LYS 106 H -0.01 0.02 -0.35 -0.55 8.42 7.53 1mc5B1 LYS 106 HA -0.01 0.23 0.58 -0.75 4.32 4.36 1mc5B1 LYS 106 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.76 1mc5B1 LYS 106 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1mc5B1 LYS 106 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.47 1mc5B1 LYS 106 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.32 1mc5B1 LYS 106 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 1mc5B1 LYS 106 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1mc5B1 LYS 106 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1mc5B1 LYS 106 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1mc5B1 THR 107 H 0.03 0.53 -0.28 -0.55 8.28 8.01 1mc5B1 THR 107 HA 0.04 0.15 0.64 -0.75 4.39 4.47 1mc5B1 THR 107 HB 0.09 0.11 -0.17 -0.04 4.32 4.32 1mc5B1 THR 107 HG23 0.13 0.00 -0.13 -0.04 1.22 1.18 1mc5B1 ASN 108 H 0.07 0.05 0.08 -0.55 8.53 8.19 1mc5B1 ASN 108 HA 0.08 0.20 0.64 -0.75 4.76 4.93 1mc5B1 ASN 108 HB2 0.12 0.02 -0.04 -0.04 2.88 2.93 1mc5B1 ASN 108 HB3 0.08 0.17 -0.59 -0.04 2.79 2.41 1mc5B1 ASN 108 HD21 0.19 0.11 -0.06 -0.04 7.03 7.22 1mc5B1 ASN 108 HD22 0.26 0.64 -0.00 -0.04 7.74 8.60 1mc5B1 LEU 109 H 0.10 0.09 -0.04 -0.55 8.37 7.98 1mc5B1 LEU 109 HA -0.06 0.21 0.60 -0.75 4.35 4.35 1mc5B1 LEU 109 HB2 -0.09 -0.01 0.14 -0.04 1.64 1.64 1mc5B1 LEU 109 HB3 -0.21 0.04 0.09 -0.04 1.64 1.51 1mc5B1 LEU 109 HG 0.04 -0.11 0.01 -0.04 1.64 1.53 1mc5B1 LEU 109 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1mc5B1 LEU 109 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1mc5B1 CYS 110 H -0.03 0.58 -0.02 -0.55 8.50 8.48 1mc5B1 CYS 110 HA -0.00 -0.18 0.34 -0.75 4.58 3.99 1mc5B1 CYS 110 HB2 0.00 0.06 0.03 -0.04 2.97 3.03 1mc5B1 CYS 110 HB3 -0.05 0.29 -0.04 -0.04 2.97 3.13 1mc5B1 GLN 111 H -0.06 -0.03 0.23 -0.55 8.47 8.06 1mc5B1 GLN 111 HA -0.16 0.27 0.99 -0.75 4.36 4.71 1mc5B1 GLN 111 HB2 -0.05 -0.05 0.09 -0.04 2.15 2.10 1mc5B1 GLN 111 HB3 -0.12 0.02 0.17 -0.04 2.02 2.04 1mc5B1 GLN 111 HG2 -1.00 0.12 -0.00 -0.04 2.40 1.48 1mc5B1 GLN 111 HG3 -0.66 0.01 0.03 -0.04 2.39 1.72 1mc5B1 GLN 111 HE21 -0.33 -0.03 -0.05 -0.04 6.97 6.52 1mc5B1 GLN 111 HE22 -0.91 0.20 -0.02 -0.04 7.69 6.93 1mc5B1 LYS 112 H -0.03 -0.02 0.04 -0.55 8.42 7.86 1mc5B1 LYS 112 HA -0.01 0.11 0.35 -0.75 4.32 4.01 1mc5B1 LYS 112 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 1mc5B1 LYS 112 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1mc5B1 LYS 112 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 1mc5B1 LYS 112 HG3 -0.03 0.08 -0.17 -0.04 1.46 1.30 1mc5B1 LYS 112 HD2 -0.03 0.08 0.04 -0.04 1.69 1.73 1mc5B1 LYS 112 HD3 -0.02 0.00 0.10 -0.04 1.68 1.73 1mc5B1 LYS 112 HE2 -0.01 -0.17 0.03 -0.04 2.99 2.80 1mc5B1 LYS 112 HE3 -0.04 0.04 0.02 -0.04 2.99 2.96 1mc5B1 ILE 113 H -0.05 0.03 -0.43 -0.55 8.25 7.24 1mc5B1 ILE 113 HA -0.04 0.27 0.94 -0.75 4.18 4.60 1mc5B1 ILE 113 HB -0.05 0.03 0.12 -0.04 1.89 1.95 1mc5B1 ILE 113 HG12 -0.05 -0.13 -0.12 -0.04 1.49 1.15 1mc5B1 ILE 113 HG13 -0.06 0.09 -0.25 -0.04 1.21 0.95 1mc5B1 ILE 113 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1mc5B1 ILE 113 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.74 1mc5B1 ARG 114 H -0.06 0.27 -0.07 -0.55 8.46 8.04 1mc5B1 ARG 114 HA -0.06 0.10 0.35 -0.75 4.34 3.97 1mc5B1 ARG 114 HB2 -0.10 0.05 0.19 -0.04 1.90 2.00 1mc5B1 ARG 114 HB3 -0.07 -0.01 0.17 -0.04 1.80 1.85 1mc5B1 ARG 114 HG2 -0.05 0.00 -0.23 -0.04 1.67 1.35 1mc5B1 ARG 114 HG3 -0.07 0.03 0.03 -0.04 1.67 1.62 1mc5B1 ARG 114 HD2 -0.11 0.03 0.01 -0.04 3.22 3.10 1mc5B1 ARG 114 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1mc5B1 VAL 115 H -0.04 0.15 -0.08 -0.55 8.24 7.72 1mc5B1 VAL 115 HA -0.02 0.08 0.35 -0.75 4.13 3.78 1mc5B1 VAL 115 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 1mc5B1 VAL 115 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 1mc5B1 VAL 115 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1mc5B1 THR 116 H -0.03 0.09 -0.21 -0.55 8.28 7.59 1mc5B1 THR 116 HA -0.01 0.08 0.35 -0.75 4.39 4.06 1mc5B1 THR 116 HB -0.02 -0.00 0.05 -0.04 4.32 4.30 1mc5B1 THR 116 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1mc5B1 GLN 117 H -0.04 0.41 -0.29 -0.55 8.47 8.01 1mc5B1 GLN 117 HA -0.04 0.07 0.47 -0.75 4.36 4.11 1mc5B1 GLN 117 HB2 -0.05 0.02 0.03 -0.04 2.15 2.10 1mc5B1 GLN 117 HB3 -0.05 0.10 0.11 -0.04 2.02 2.14 1mc5B1 GLN 117 HG2 -0.07 -0.04 -0.21 -0.04 2.40 2.04 1mc5B1 GLN 117 HG3 -0.05 -0.17 -0.06 -0.04 2.39 2.07 1mc5B1 GLN 117 HE21 -0.03 0.48 0.06 -0.04 6.97 7.43 1mc5B1 GLN 117 HE22 -0.07 -0.17 -0.11 -0.04 7.69 7.31 1mc5B1 GLY 118 H -0.03 0.58 -0.05 -0.55 8.43 8.38 1mc5B1 GLY 118 HA2 -0.03 -0.04 0.46 -0.51 4.01 3.90 1mc5B1 GLY 118 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 1mc5B1 LYS 119 H -0.00 0.24 -0.47 -0.55 8.42 7.63 1mc5B1 LYS 119 HA 0.01 0.16 0.64 -0.75 4.32 4.38 1mc5B1 LYS 119 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1mc5B1 LYS 119 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1mc5B1 LYS 119 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1mc5B1 LYS 119 HG3 -0.00 0.08 -0.02 -0.04 1.46 1.48 1mc5B1 LYS 119 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1mc5B1 LYS 119 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 1mc5B1 LYS 119 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1mc5B1 LYS 119 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1mc5B1 GLY 120 H 0.02 0.32 -0.56 -0.55 8.43 7.67 1mc5B1 GLY 120 HA2 0.09 -0.08 0.18 -0.51 4.01 3.69 1mc5B1 GLY 120 HA3 0.08 0.13 0.44 -0.51 4.01 4.14 1mc5B1 LEU 121 H 0.01 0.53 0.01 -0.55 8.37 8.38 1mc5B1 LEU 121 HA 0.12 0.08 0.70 -0.75 4.35 4.50 1mc5B1 LEU 121 HB2 0.00 0.03 -0.15 -0.04 1.64 1.48 1mc5B1 LEU 121 HB3 0.02 -0.13 -0.34 -0.04 1.64 1.15 1mc5B1 LEU 121 HG 0.04 0.16 -0.56 -0.04 1.64 1.24 1mc5B1 LEU 121 HD13 0.02 0.06 -0.19 -0.04 0.93 0.78 1mc5B1 LEU 121 HD23 0.08 -0.00 -0.19 -0.04 0.89 0.73 1mc5B1 MET 122 H -0.08 0.56 0.11 -0.55 8.47 8.51 1mc5B1 MET 122 HA -0.20 0.09 0.46 -0.75 4.52 4.13 1mc5B1 MET 122 HB2 -0.08 0.08 0.10 -0.04 2.15 2.20 1mc5B1 MET 122 HB3 -0.10 -0.04 0.07 -0.04 2.03 1.92 1mc5B1 MET 122 HG2 -0.31 0.01 0.05 -0.04 2.63 2.34 1mc5B1 MET 122 HG3 -0.14 -0.01 -0.09 -0.04 2.56 2.28 1mc5B1 MET 122 HE3 -0.11 -0.03 -0.29 -0.04 2.10 1.64 1mc5B1 PRO 123 HA -0.04 0.07 0.41 -0.51 4.44 4.37 1mc5B1 PRO 123 HB2 -0.02 0.06 0.06 -0.04 2.28 2.34 1mc5B1 PRO 123 HB3 -0.03 0.04 0.10 -0.04 2.02 2.10 1mc5B1 PRO 123 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 1mc5B1 PRO 123 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 1mc5B1 PRO 123 HD2 -0.06 0.14 0.17 -0.04 3.68 3.88 1mc5B1 PRO 123 HD3 -0.09 0.12 0.22 -0.04 3.65 3.85 1mc5B1 ASP 124 H -0.03 0.08 -0.34 -0.55 8.40 7.57 1mc5B1 ASP 124 HA -0.01 0.11 0.42 -0.75 4.63 4.41 1mc5B1 ASP 124 HB2 -0.00 0.03 0.09 -0.04 2.71 2.79 1mc5B1 ASP 124 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.66 1mc5B1 GLY 125 H -0.02 0.50 -0.71 -0.55 8.43 7.66 1mc5B1 GLY 125 HA2 -0.00 0.03 0.19 -0.51 4.01 3.71 1mc5B1 GLY 125 HA3 -0.00 0.07 0.44 -0.51 4.01 4.01 1mc5B1 THR 126 H -0.01 0.08 -0.11 -0.55 8.28 7.69 1mc5B1 THR 126 HA 0.03 0.22 0.80 -0.75 4.39 4.69 1mc5B1 THR 126 HB 0.02 0.06 0.03 -0.04 4.32 4.40 1mc5B1 THR 126 HG23 0.01 0.04 -0.34 -0.04 1.22 0.90 1mc5B1 SER 127 H 0.06 0.20 0.16 -0.55 8.46 8.33 1mc5B1 SER 127 HA 0.27 0.03 0.79 -0.75 4.49 4.83 1mc5B1 SER 127 HB2 0.14 0.11 0.16 -0.04 3.95 4.32 1mc5B1 SER 127 HB3 0.08 0.02 0.12 -0.04 3.93 4.11 1mc5B1 ARG 128 H 0.18 0.14 0.19 -0.55 8.46 8.41 1mc5B1 ARG 128 HA -0.05 0.20 0.71 -0.75 4.34 4.45 1mc5B1 ARG 128 HB2 0.00 -0.04 0.01 -0.04 1.90 1.83 1mc5B1 ARG 128 HB3 -0.42 0.02 -0.00 -0.04 1.80 1.35 1mc5B1 ARG 128 HG2 -0.09 -0.02 -0.22 -0.04 1.67 1.30 1mc5B1 ARG 128 HG3 -0.11 -0.03 -0.04 -0.04 1.67 1.44 1mc5B1 ARG 128 HD2 -0.04 0.12 -0.18 -0.04 3.22 3.07 1mc5B1 ARG 128 HD3 -0.03 0.08 -0.11 -0.04 3.22 3.12 1mc5B1 PHE 129 H -0.07 0.09 -0.01 -0.55 8.34 7.80 1mc5B1 PHE 129 HA -0.03 0.33 1.06 -0.75 4.62 5.22 1mc5B1 PHE 129 HB2 -0.17 0.29 0.08 -0.04 3.15 3.30 1mc5B1 PHE 129 HB3 -0.10 -0.02 -0.06 -0.04 3.06 2.85 1mc5B1 PHE 129 HD2 -0.34 0.09 -0.13 -0.04 7.28 6.86 1mc5B1 PHE 129 HE2 -0.18 0.09 0.01 -0.04 7.38 7.27 1mc5B1 PHE 129 HZ 0.02 0.05 0.07 -0.04 7.32 7.42 1mc5B1 THR 130 H 0.16 0.48 0.37 -0.55 8.28 8.73 1mc5B1 THR 130 HA 0.08 0.24 0.86 -0.75 4.39 4.82 1mc5B1 THR 130 HB 0.07 -0.07 -0.09 -0.04 4.32 4.20 1mc5B1 THR 130 HG23 0.06 0.01 -0.27 -0.04 1.22 0.97 1mc5B1 CYS 131 H 0.11 0.84 0.18 -0.55 8.50 9.08 1mc5B1 CYS 131 HA 0.11 0.08 0.78 -0.75 4.58 4.81 1mc5B1 CYS 131 HB2 -0.02 0.02 -0.25 -0.04 2.97 2.67 1mc5B1 CYS 131 HB3 0.08 0.01 -0.04 -0.04 2.97 2.98 1mc5B1 LYS 132 H 0.13 0.21 0.15 -0.55 8.42 8.36 1mc5B1 LYS 132 HA 0.08 0.03 0.36 -0.75 4.32 4.05 1mc5B1 LYS 132 HB2 0.22 0.12 -0.13 -0.04 1.87 2.04 1mc5B1 LYS 132 HB3 0.04 0.02 0.23 -0.04 1.79 2.04 1mc5B1 LYS 132 HG2 0.08 0.01 0.09 -0.04 1.46 1.60 1mc5B1 LYS 132 HG3 0.20 -0.01 -0.00 -0.04 1.46 1.61 1mc5B1 LYS 132 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1mc5B1 LYS 132 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1mc5B1 LYS 132 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1mc5B1 LYS 132 HE3 0.12 -0.02 0.05 -0.04 2.99 3.10 1mc5B1 GLY 133 H 0.09 0.03 -0.29 -0.55 8.43 7.72 1mc5B1 GLY 133 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 1mc5B1 GLY 133 HA3 0.05 0.10 0.39 -0.51 4.01 4.04 1mc5B1 LYS 134 H 0.16 0.56 -0.57 -0.55 8.42 8.01 1mc5B1 LYS 134 HA 0.10 0.13 0.81 -0.75 4.32 4.61 1mc5B1 LYS 134 HB2 0.33 0.04 0.03 -0.04 1.87 2.23 1mc5B1 LYS 134 HB3 0.19 0.04 0.08 -0.04 1.79 2.06 1mc5B1 LYS 134 HG2 0.10 -0.03 0.01 -0.04 1.46 1.50 1mc5B1 LYS 134 HG3 0.11 0.11 -0.02 -0.04 1.46 1.62 1mc5B1 LYS 134 HD2 0.30 -0.01 0.02 -0.04 1.69 1.95 1mc5B1 LYS 134 HD3 0.18 0.00 0.03 -0.04 1.68 1.85 1mc5B1 LYS 134 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1mc5B1 LYS 134 HE3 -0.03 0.08 0.06 -0.04 2.99 3.05 1mc5B1 THR 135 H 0.09 0.15 0.18 -0.55 8.28 8.15 1mc5B1 THR 135 HA 0.07 0.17 0.77 -0.75 4.39 4.64 1mc5B1 THR 135 HB 0.06 -0.01 0.15 -0.04 4.32 4.47 1mc5B1 THR 135 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 1mc5B1 ILE 136 H 0.06 0.39 0.02 -0.55 8.25 8.17 1mc5B1 ILE 136 HA -0.06 0.25 0.71 -0.75 4.18 4.32 1mc5B1 ILE 136 HB -0.08 -0.09 -0.16 -0.04 1.89 1.52 1mc5B1 ILE 136 HG12 -0.02 -0.02 -0.33 -0.04 1.49 1.08 1mc5B1 ILE 136 HG13 -0.21 -0.03 -0.31 -0.04 1.21 0.62 1mc5B1 ILE 136 HG23 -0.32 0.01 -0.34 -0.04 0.93 0.24 1mc5B1 ILE 136 HD13 -0.27 0.04 -0.36 -0.04 0.88 0.25 1mc5B1 LEU 137 H -0.06 0.73 0.31 -0.55 8.37 8.81 1mc5B1 LEU 137 HA 0.07 0.09 0.71 -0.75 4.35 4.47 1mc5B1 LEU 137 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.62 1mc5B1 LEU 137 HB3 0.03 0.10 0.16 -0.04 1.64 1.89 1mc5B1 LEU 137 HG 0.01 0.07 -0.06 -0.04 1.64 1.62 1mc5B1 LEU 137 HD13 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1mc5B1 LEU 137 HD23 0.05 0.01 -0.03 -0.04 0.89 0.89 1mc5B1 HIS 138 H 0.24 0.62 0.33 -0.55 8.41 9.05 1mc5B1 HIS 138 HA 0.28 0.09 0.55 -0.75 4.63 4.80 1mc5B1 HIS 138 HB2 0.07 0.01 -0.29 -0.04 3.26 3.01 1mc5B1 HIS 138 HB3 0.10 -0.13 -0.11 -0.04 3.20 3.03 1mc5B1 HIS 138 HD2 0.03 0.16 0.14 -0.04 6.97 7.25 1mc5B1 HIS 138 HE1 -0.47 0.01 0.04 -0.04 7.75 7.29 1mc5B1 TYR 139 H 0.24 0.17 0.13 -0.55 8.29 8.28 1mc5B1 TYR 139 HA -0.03 0.23 0.87 -0.75 4.56 4.87 1mc5B1 TYR 139 HB2 -0.11 0.12 -0.28 -0.04 3.06 2.75 1mc5B1 TYR 139 HB3 -0.09 0.14 0.21 -0.04 2.98 3.19 1mc5B1 TYR 139 HD2 -0.14 0.06 -0.04 -0.04 7.15 6.98 1mc5B1 TYR 139 HE2 -0.12 -0.09 -0.06 -0.04 6.85 6.54 1mc5B1 MET 140 H -0.27 0.32 0.12 -0.55 8.47 8.10 1mc5B1 MET 140 HA -0.26 0.12 0.32 -0.75 4.52 3.94 1mc5B1 MET 140 HB2 -0.58 0.06 -0.22 -0.04 2.15 1.37 1mc5B1 MET 140 HB3 -0.32 0.02 0.22 -0.04 2.03 1.90 1mc5B1 MET 140 HG2 -0.59 0.08 0.03 -0.04 2.63 2.12 1mc5B1 MET 140 HG3 -1.68 -0.01 -0.08 -0.04 2.56 0.75 1mc5B1 MET 140 HE3 -0.95 0.02 -0.00 -0.04 2.10 1.13 1mc5B1 GLY 141 H -0.03 0.06 -0.55 -0.55 8.43 7.37 1mc5B1 GLY 141 HA2 -0.04 0.00 0.19 -0.51 4.01 3.66 1mc5B1 GLY 141 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 1mc5B1 THR 142 H 0.01 0.41 -0.38 -0.55 8.28 7.77 1mc5B1 THR 142 HA 0.06 0.24 0.98 -0.75 4.39 4.91 1mc5B1 THR 142 HB 0.04 -0.08 -0.21 -0.04 4.32 4.02 1mc5B1 THR 142 HG23 0.03 0.04 -0.47 -0.04 1.22 0.78 1mc5B1 SER 143 H 0.08 0.32 0.19 -0.55 8.46 8.51 1mc5B1 SER 143 HA 0.03 0.19 0.26 -0.75 4.49 4.21 1mc5B1 SER 143 HB2 0.36 0.11 -0.12 -0.04 3.95 4.26 1mc5B1 SER 143 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1mc5B1 THR 144 H -0.08 0.33 -0.21 -0.55 8.28 7.78 1mc5B1 THR 144 HA 0.05 0.23 0.35 -0.75 4.39 4.26 1mc5B1 THR 144 HB 0.05 0.04 -0.06 -0.04 4.32 4.31 1mc5B1 THR 144 HG23 0.01 0.01 -0.37 -0.04 1.22 0.83 1mc5B1 PHE 145 H -0.00 0.44 -0.35 -0.55 8.34 7.87 1mc5B1 PHE 145 HA 0.13 0.12 0.53 -0.75 4.62 4.65 1mc5B1 PHE 145 HB2 0.04 0.11 0.01 -0.04 3.15 3.27 1mc5B1 PHE 145 HB3 0.15 -0.10 0.17 -0.04 3.06 3.24 1mc5B1 PHE 145 HD2 0.08 0.09 -0.27 -0.04 7.28 7.13 1mc5B1 PHE 145 HE2 0.15 0.07 -0.15 -0.04 7.38 7.41 1mc5B1 PHE 145 HZ 0.06 -0.12 -0.02 -0.04 7.32 7.21 1mc5B1 SER 146 H 0.09 0.37 -0.70 -0.55 8.46 7.67 1mc5B1 SER 146 HA 0.12 0.06 0.88 -0.75 4.49 4.79 1mc5B1 SER 146 HB2 -0.07 -0.04 -0.18 -0.04 3.95 3.62 1mc5B1 SER 146 HB3 0.09 0.12 -0.18 -0.04 3.93 3.92 1mc5B1 GLU 147 H -0.01 0.57 0.28 -0.55 8.60 8.90 1mc5B1 GLU 147 HA -0.32 0.10 0.52 -0.75 4.29 3.83 1mc5B1 GLU 147 HB2 0.07 -0.03 0.16 -0.04 2.09 2.25 1mc5B1 GLU 147 HB3 -0.26 0.00 0.14 -0.04 1.99 1.83 1mc5B1 GLU 147 HG2 -0.25 0.01 0.07 -0.04 2.34 2.12 1mc5B1 GLU 147 HG3 -0.05 0.24 0.15 -0.04 2.34 2.64 1mc5B1 TYR 148 H 0.13 0.14 -0.18 -0.55 8.29 7.83 1mc5B1 TYR 148 HA 0.04 0.33 0.93 -0.75 4.56 5.11 1mc5B1 TYR 148 HB2 0.08 -0.08 -0.04 -0.04 3.06 2.97 1mc5B1 TYR 148 HB3 0.05 0.06 -0.07 -0.04 2.98 2.97 1mc5B1 TYR 148 HD2 0.02 -0.04 -0.20 -0.04 7.15 6.89 1mc5B1 TYR 148 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 1mc5B1 THR 149 H 0.17 0.57 0.30 -0.55 8.28 8.76 1mc5B1 THR 149 HA 0.36 0.13 0.76 -0.75 4.39 4.90 1mc5B1 THR 149 HB 0.27 0.13 -0.06 -0.04 4.32 4.62 1mc5B1 THR 149 HG23 0.10 -0.03 -0.18 -0.04 1.22 1.06 1mc5B1 VAL 150 H 0.06 0.23 0.12 -0.55 8.24 8.10 1mc5B1 VAL 150 HA 0.02 0.29 1.03 -0.75 4.13 4.71 1mc5B1 VAL 150 HB -0.07 -0.08 -0.01 -0.04 2.12 1.93 1mc5B1 VAL 150 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.59 1mc5B1 VAL 150 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.58 1mc5B1 VAL 151 H -0.01 0.53 0.26 -0.55 8.24 8.47 1mc5B1 VAL 151 HA -0.06 0.19 0.91 -0.75 4.13 4.42 1mc5B1 VAL 151 HB -0.02 0.07 0.11 -0.04 2.12 2.25 1mc5B1 VAL 151 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1mc5B1 VAL 151 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 1mc5B1 ALA 152 H -0.06 0.20 0.17 -0.55 8.40 8.17 1mc5B1 ALA 152 HA -0.03 0.18 0.60 -0.75 4.34 4.34 1mc5B1 ALA 152 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1mc5B1 ASP 153 H 0.02 0.68 0.20 -0.55 8.40 8.75 1mc5B1 ASP 153 HA 0.01 0.09 0.21 -0.75 4.63 4.19 1mc5B1 ASP 153 HB2 0.05 -0.01 -0.04 -0.04 2.71 2.68 1mc5B1 ASP 153 HB3 0.05 -0.04 -0.31 -0.04 2.70 2.36 1mc5B1 ILE 154 H -0.01 0.04 -0.48 -0.55 8.25 7.25 1mc5B1 ILE 154 HA -0.01 0.25 0.58 -0.75 4.18 4.24 1mc5B1 ILE 154 HB -0.03 -0.14 -0.07 -0.04 1.89 1.61 1mc5B1 ILE 154 HG12 -0.03 -0.00 -0.06 -0.04 1.49 1.35 1mc5B1 ILE 154 HG13 -0.04 0.10 -0.34 -0.04 1.21 0.89 1mc5B1 ILE 154 HG23 -0.03 0.02 0.01 -0.04 0.93 0.88 1mc5B1 ILE 154 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1mc5B1 SER 155 H -0.02 0.67 -0.53 -0.55 8.46 8.03 1mc5B1 SER 155 HA -0.05 0.12 0.81 -0.75 4.49 4.62 1mc5B1 SER 155 HB2 -0.03 0.09 0.10 -0.04 3.95 4.07 1mc5B1 SER 155 HB3 -0.04 0.11 0.23 -0.04 3.93 4.19 1mc5B1 VAL 156 H -0.01 0.23 -0.31 -0.55 8.24 7.60 1mc5B1 VAL 156 HA -0.01 0.28 0.95 -0.75 4.13 4.59 1mc5B1 VAL 156 HB -0.00 0.04 -0.10 -0.04 2.12 2.02 1mc5B1 VAL 156 HG13 -0.00 -0.02 -0.31 -0.04 0.97 0.60 1mc5B1 VAL 156 HG23 -0.00 -0.01 -0.36 -0.04 0.95 0.54 1mc5B1 ALA 157 H -0.01 0.30 0.11 -0.55 8.40 8.25 1mc5B1 ALA 157 HA -0.00 0.19 0.89 -0.75 4.34 4.66 1mc5B1 ALA 157 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1mc5B1 LYS 158 H -0.00 0.20 0.11 -0.55 8.42 8.17 1mc5B1 LYS 158 HA -0.00 0.22 0.74 -0.75 4.32 4.53 1mc5B1 LYS 158 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1mc5B1 LYS 158 HB3 0.00 -0.01 0.15 -0.04 1.79 1.88 1mc5B1 LYS 158 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 1mc5B1 LYS 158 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 1mc5B1 LYS 158 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 1mc5B1 LYS 158 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1mc5B1 LYS 158 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1mc5B1 LYS 158 HE3 0.00 -0.06 0.05 -0.04 2.99 2.94 1mc5B1 ILE 159 H -0.00 0.59 0.22 -0.55 8.25 8.51 1mc5B1 ILE 159 HA -0.01 0.19 0.94 -0.75 4.18 4.55 1mc5B1 ILE 159 HB -0.01 -0.12 0.07 -0.04 1.89 1.79 1mc5B1 ILE 159 HG12 -0.01 0.07 -0.37 -0.04 1.49 1.13 1mc5B1 ILE 159 HG13 -0.00 0.15 -0.49 -0.04 1.21 0.82 1mc5B1 ILE 159 HG23 -0.02 0.03 -0.38 -0.04 0.93 0.52 1mc5B1 ILE 159 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 1mc5B1 ASP 160 H 0.00 0.11 0.12 -0.55 8.40 8.08 1mc5B1 ASP 160 HA 0.00 0.14 0.43 -0.75 4.63 4.44 1mc5B1 ASP 160 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1mc5B1 ASP 160 HB3 0.02 -0.07 0.11 -0.04 2.70 2.73 1mc5B1 PRO 161 HA 0.00 0.09 0.50 -0.51 4.44 4.53 1mc5B1 PRO 161 HB2 0.00 0.01 0.05 -0.04 2.28 2.29 1mc5B1 PRO 161 HB3 0.00 0.05 0.18 -0.04 2.02 2.22 1mc5B1 PRO 161 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1mc5B1 PRO 161 HG3 0.00 0.06 0.19 -0.04 2.03 2.24 1mc5B1 PRO 161 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1mc5B1 PRO 161 HD3 0.00 0.19 0.27 -0.04 3.65 4.07 1mc5B1 LEU 162 H 0.01 0.00 -0.48 -0.55 8.37 7.35 1mc5B1 LEU 162 HA 0.01 0.20 0.72 -0.75 4.35 4.52 1mc5B1 LEU 162 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 1mc5B1 LEU 162 HB3 0.00 0.01 0.05 -0.04 1.64 1.67 1mc5B1 LEU 162 HG 0.00 -0.03 -0.11 -0.04 1.64 1.46 1mc5B1 LEU 162 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1mc5B1 LEU 162 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1mc5B1 ALA 163 H 0.03 0.38 -0.27 -0.55 8.40 7.98 1mc5B1 ALA 163 HA 0.11 0.11 0.44 -0.75 4.34 4.25 1mc5B1 ALA 163 HB3 0.06 -0.00 -0.00 -0.04 1.41 1.43 1mc5B1 PRO 164 HA 0.03 0.09 0.47 -0.51 4.44 4.52 1mc5B1 PRO 164 HB2 0.05 -0.10 0.02 -0.04 2.28 2.20 1mc5B1 PRO 164 HB3 0.06 0.13 0.11 -0.04 2.02 2.27 1mc5B1 PRO 164 HG2 0.16 -0.17 0.15 -0.04 2.03 2.12 1mc5B1 PRO 164 HG3 0.19 0.10 0.09 -0.04 2.03 2.37 1mc5B1 PRO 164 HD2 0.30 0.05 0.21 -0.04 3.68 4.21 1mc5B1 PRO 164 HD3 0.10 0.31 0.23 -0.04 3.65 4.25 1mc5B1 LEU 165 H 0.00 0.26 0.18 -0.55 8.37 8.27 1mc5B1 LEU 165 HA -0.02 0.08 0.31 -0.75 4.35 3.96 1mc5B1 LEU 165 HB2 -0.02 -0.00 -0.00 -0.04 1.64 1.57 1mc5B1 LEU 165 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.50 1mc5B1 LEU 165 HG -0.01 0.07 0.08 -0.04 1.64 1.74 1mc5B1 LEU 165 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 1mc5B1 LEU 165 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1mc5B1 ASP 166 H -0.01 0.15 -0.27 -0.55 8.40 7.73 1mc5B1 ASP 166 HA -0.02 0.09 0.37 -0.75 4.63 4.32 1mc5B1 ASP 166 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 1mc5B1 ASP 166 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.67 1mc5B1 LYS 167 H -0.04 0.24 -0.88 -0.55 8.42 7.18 1mc5B1 LYS 167 HA -0.05 0.19 0.74 -0.75 4.32 4.45 1mc5B1 LYS 167 HB2 -0.01 0.09 0.03 -0.04 1.87 1.94 1mc5B1 LYS 167 HB3 -0.22 0.00 -0.02 -0.04 1.79 1.51 1mc5B1 LYS 167 HG2 0.10 0.04 -0.02 -0.04 1.46 1.54 1mc5B1 LYS 167 HG3 0.01 -0.08 -0.06 -0.04 1.46 1.29 1mc5B1 LYS 167 HD2 0.01 0.20 -0.21 -0.04 1.69 1.64 1mc5B1 LYS 167 HD3 0.03 -0.07 -0.28 -0.04 1.68 1.31 1mc5B1 LYS 167 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1mc5B1 LYS 167 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 1mc5B1 VAL 168 H -0.14 0.61 0.09 -0.55 8.24 8.25 1mc5B1 VAL 168 HA -0.28 0.00 0.23 -0.75 4.13 3.32 1mc5B1 VAL 168 HB -0.08 0.20 -0.09 -0.04 2.12 2.11 1mc5B1 VAL 168 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.63 1mc5B1 VAL 168 HG23 -0.20 -0.00 -0.02 -0.04 0.95 0.68 1mc5B1 CYS 169 H -0.07 0.24 -0.78 -0.55 8.50 7.34 1mc5B1 CYS 169 HA -0.05 0.21 0.07 -0.75 4.58 4.06 1mc5B1 CYS 169 HB2 -0.03 -0.03 -0.31 -0.04 2.97 2.56 1mc5B1 CYS 169 HB3 -0.03 0.16 -0.12 -0.04 2.97 2.94 1mc5B1 LEU 170 H -0.10 0.60 -0.40 -0.55 8.37 7.92 1mc5B1 LEU 170 HA -0.07 0.02 0.45 -0.75 4.35 3.99 1mc5B1 LEU 170 HB2 -0.16 0.13 -0.07 -0.04 1.64 1.50 1mc5B1 LEU 170 HB3 -0.17 -0.16 0.02 -0.04 1.64 1.29 1mc5B1 LEU 170 HG -0.05 0.18 -0.10 -0.04 1.64 1.62 1mc5B1 LEU 170 HD13 0.02 0.01 -0.16 -0.04 0.93 0.75 1mc5B1 LEU 170 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.64 1mc5B1 LEU 171 H -0.11 0.67 -0.39 -0.55 8.37 8.00 1mc5B1 LEU 171 HA -0.13 -0.11 0.46 -0.75 4.35 3.82 1mc5B1 LEU 171 HB2 -0.10 0.25 0.01 -0.04 1.64 1.76 1mc5B1 LEU 171 HB3 -0.13 -0.00 0.04 -0.04 1.64 1.51 1mc5B1 LEU 171 HG -0.23 -0.09 -0.10 -0.04 1.64 1.18 1mc5B1 LEU 171 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 1mc5B1 LEU 171 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.47 1mc5B1 GLY 172 H -0.01 0.24 -0.67 -0.55 8.43 7.44 1mc5B1 GLY 172 HA2 0.11 0.17 0.52 -0.51 4.01 4.30 1mc5B1 GLY 172 HA3 0.04 0.09 0.39 -0.51 4.01 4.02 1mc5B1 CYS 173 H 0.11 0.18 -0.44 -0.55 8.50 7.81 1mc5B1 CYS 173 HA 0.66 0.20 0.59 -0.75 4.58 5.28 1mc5B1 CYS 173 HB2 0.12 0.22 -0.31 -0.04 2.97 2.96 1mc5B1 CYS 173 HB3 0.03 -0.19 0.07 -0.04 2.97 2.84 1mc5B1 GLY 174 H 0.05 0.15 0.10 -0.55 8.43 8.19 1mc5B1 GLY 174 HA2 0.08 0.01 0.31 -0.51 4.01 3.91 1mc5B1 GLY 174 HA3 -0.00 0.04 0.29 -0.51 4.01 3.84 1mc5B1 ILE 175 H -0.19 0.29 -0.07 -0.55 8.25 7.74 1mc5B1 ILE 175 HA -0.32 0.09 0.43 -0.75 4.18 3.64 1mc5B1 ILE 175 HB -0.31 -0.01 -0.05 -0.04 1.89 1.48 1mc5B1 ILE 175 HG12 -2.00 0.04 -0.03 -0.04 1.49 -0.54 1mc5B1 ILE 175 HG13 -0.63 -0.11 -0.02 -0.04 1.21 0.40 1mc5B1 ILE 175 HG23 -0.32 0.04 -0.14 -0.04 0.93 0.47 1mc5B1 ILE 175 HD13 -0.56 0.04 -0.08 -0.04 0.88 0.24 1mc5B1 SER 176 H -0.11 0.12 -0.20 -0.55 8.46 7.73 1mc5B1 SER 176 HA -0.04 0.09 0.29 -0.75 4.49 4.08 1mc5B1 SER 176 HB2 -0.49 0.04 -0.08 -0.04 3.95 3.39 1mc5B1 SER 176 HB3 -0.71 0.05 -0.06 -0.04 3.93 3.16 1mc5B1 THR 177 H 0.03 0.48 -0.32 -0.55 8.28 7.92 1mc5B1 THR 177 HA 0.05 -0.03 0.04 -0.75 4.39 3.70 1mc5B1 THR 177 HB 0.13 0.05 0.04 -0.04 4.32 4.50 1mc5B1 THR 177 HG23 0.13 -0.07 -0.15 -0.04 1.22 1.10 1mc5B1 GLY 178 H 0.06 0.51 -0.13 -0.55 8.43 8.33 1mc5B1 GLY 178 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1mc5B1 GLY 178 HA3 0.05 0.09 0.29 -0.51 4.01 3.93 1mc5B1 TYR 179 H 0.21 0.61 -0.13 -0.55 8.29 8.42 1mc5B1 TYR 179 HA 0.04 0.13 0.38 -0.75 4.56 4.35 1mc5B1 TYR 179 HB2 0.06 0.00 0.08 -0.04 3.06 3.17 1mc5B1 TYR 179 HB3 0.16 0.01 0.09 -0.04 2.98 3.19 1mc5B1 TYR 179 HD2 0.15 -0.02 -0.05 -0.04 7.15 7.19 1mc5B1 TYR 179 HE2 0.10 0.04 -0.08 -0.04 6.85 6.86 1mc5B1 GLY 180 H 0.40 0.64 -0.13 -0.55 8.43 8.79 1mc5B1 GLY 180 HA2 -0.51 0.02 0.38 -0.51 4.01 3.39 1mc5B1 GLY 180 HA3 -0.52 0.20 0.37 -0.51 4.01 3.55 1mc5B1 ALA 181 H -0.04 0.43 -0.44 -0.55 8.40 7.81 1mc5B1 ALA 181 HA -0.03 -0.07 0.31 -0.75 4.34 3.79 1mc5B1 ALA 181 HB3 0.07 0.06 0.03 -0.04 1.41 1.52 1mc5B1 ALA 182 H -0.16 0.41 -0.29 -0.55 8.40 7.81 1mc5B1 ALA 182 HA 0.05 0.04 0.51 -0.75 4.34 4.18 1mc5B1 ALA 182 HB3 -0.25 0.03 0.00 -0.04 1.41 1.15 1mc5B1 VAL 183 H -0.30 0.47 0.06 -0.55 8.24 7.92 1mc5B1 VAL 183 HA -0.18 0.13 0.50 -0.75 4.13 3.83 1mc5B1 VAL 183 HB -0.49 -0.02 0.02 -0.04 2.12 1.59 1mc5B1 VAL 183 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 1mc5B1 VAL 183 HG23 -0.31 -0.00 -0.02 -0.04 0.95 0.58 1mc5B1 ASN 184 H -0.37 0.67 -0.02 -0.55 8.53 8.26 1mc5B1 ASN 184 HA -0.28 0.21 0.92 -0.75 4.76 4.86 1mc5B1 ASN 184 HB2 -0.70 0.21 0.13 -0.04 2.88 2.48 1mc5B1 ASN 184 HB3 -0.45 -0.03 -0.10 -0.04 2.79 2.18 1mc5B1 ASN 184 HD21 -3.04 -0.11 -0.09 -0.04 7.03 3.74 1mc5B1 ASN 184 HD22 -2.69 0.16 -0.01 -0.04 7.74 5.16 1mc5B1 THR 185 H -0.18 0.25 0.01 -0.55 8.28 7.81 1mc5B1 THR 185 HA -0.08 0.12 0.48 -0.75 4.39 4.16 1mc5B1 THR 185 HB 0.02 0.14 0.09 -0.04 4.32 4.54 1mc5B1 THR 185 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1mc5B1 ALA 186 H -0.00 0.32 -0.05 -0.55 8.40 8.13 1mc5B1 ALA 186 HA 0.02 0.11 0.57 -0.75 4.34 4.28 1mc5B1 ALA 186 HB3 -0.10 -0.00 0.04 -0.04 1.41 1.31 1mc5B1 LYS 187 H -0.12 0.13 -0.35 -0.55 8.42 7.52 1mc5B1 LYS 187 HA -0.12 0.09 0.22 -0.75 4.32 3.76 1mc5B1 LYS 187 HB2 -0.04 0.13 -0.15 -0.04 1.87 1.76 1mc5B1 LYS 187 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.73 1mc5B1 LYS 187 HG2 -0.11 0.24 -0.06 -0.04 1.46 1.48 1mc5B1 LYS 187 HG3 -0.08 0.13 -0.45 -0.04 1.46 1.02 1mc5B1 LYS 187 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.50 1mc5B1 LYS 187 HD3 -0.05 -0.06 -0.00 -0.04 1.68 1.52 1mc5B1 LYS 187 HE2 -0.05 -0.13 0.00 -0.04 2.99 2.78 1mc5B1 LYS 187 HE3 -0.09 0.01 0.06 -0.04 2.99 2.92 1mc5B1 LEU 188 H -0.28 0.11 -0.18 -0.55 8.37 7.47 1mc5B1 LEU 188 HA -0.59 0.05 0.30 -0.75 4.35 3.35 1mc5B1 LEU 188 HB2 -0.19 -0.00 -0.09 -0.04 1.64 1.32 1mc5B1 LEU 188 HB3 -0.78 -0.07 -0.05 -0.04 1.64 0.70 1mc5B1 LEU 188 HG -0.10 0.04 -0.10 -0.04 1.64 1.44 1mc5B1 LEU 188 HD13 0.02 0.03 -0.20 -0.04 0.93 0.73 1mc5B1 LEU 188 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 1mc5B1 GLU 189 H 0.12 0.03 0.13 -0.55 8.60 8.34 1mc5B1 GLU 189 HA 0.00 0.18 0.58 -0.75 4.29 4.30 1mc5B1 GLU 189 HB2 0.05 -0.08 0.06 -0.04 2.09 2.08 1mc5B1 GLU 189 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1mc5B1 GLU 189 HG2 0.00 -0.06 0.04 -0.04 2.34 2.29 1mc5B1 GLU 189 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1mc5B1 PRO 190 HA 0.02 0.19 0.41 -0.51 4.44 4.55 1mc5B1 PRO 190 HB2 0.01 -0.10 0.12 -0.04 2.28 2.26 1mc5B1 PRO 190 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1mc5B1 PRO 190 HG2 0.00 -0.08 0.12 -0.04 2.03 2.04 1mc5B1 PRO 190 HG3 0.01 0.31 0.18 -0.04 2.03 2.49 1mc5B1 PRO 190 HD2 0.00 -0.01 0.22 -0.04 3.68 3.86 1mc5B1 PRO 190 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 1mc5B1 GLY 191 H 0.03 1.19 0.38 -0.55 8.43 9.48 1mc5B1 GLY 191 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 1mc5B1 GLY 191 HA3 0.02 0.08 0.59 -0.51 4.01 4.19 1mc5B1 SER 192 H 0.08 0.50 -0.21 -0.55 8.46 8.28 1mc5B1 SER 192 HA 0.10 0.10 0.57 -0.75 4.49 4.50 1mc5B1 SER 192 HB2 0.32 -0.07 0.01 -0.04 3.95 4.17 1mc5B1 SER 192 HB3 0.20 0.03 0.05 -0.04 3.93 4.17 1mc5B1 VAL 193 H 0.13 0.15 0.27 -0.55 8.24 8.24 1mc5B1 VAL 193 HA 0.10 0.12 0.89 -0.75 4.13 4.49 1mc5B1 VAL 193 HB 0.10 -0.07 0.27 -0.04 2.12 2.38 1mc5B1 VAL 193 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 1mc5B1 VAL 193 HG23 0.07 0.04 0.05 -0.04 0.95 1.06 1mc5B1 CYS 194 H 0.12 0.69 0.30 -0.55 8.50 9.06 1mc5B1 CYS 194 HA 0.22 0.36 1.17 -0.75 4.58 5.57 1mc5B1 CYS 194 HB2 0.17 -0.05 0.02 -0.04 2.97 3.07 1mc5B1 CYS 194 HB3 0.42 -0.01 -0.00 -0.04 2.97 3.34 1mc5B1 ALA 195 H 0.24 0.55 0.42 -0.55 8.40 9.07 1mc5B1 ALA 195 HA 0.01 0.21 0.94 -0.75 4.34 4.75 1mc5B1 ALA 195 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.38 1mc5B1 VAL 196 H -0.08 0.78 0.29 -0.55 8.24 8.68 1mc5B1 VAL 196 HA 0.28 0.16 1.08 -0.75 4.13 4.89 1mc5B1 VAL 196 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1mc5B1 VAL 196 HG13 0.07 0.04 -0.11 -0.04 0.97 0.93 1mc5B1 VAL 196 HG23 0.05 0.02 -0.33 -0.04 0.95 0.64 1mc5B1 PHE 197 H 0.47 0.73 0.35 -0.55 8.34 9.34 1mc5B1 PHE 197 HA 0.07 0.16 0.89 -0.75 4.62 4.98 1mc5B1 PHE 197 HB2 0.08 -0.09 0.32 -0.04 3.15 3.42 1mc5B1 PHE 197 HB3 0.06 -0.10 0.04 -0.04 3.06 3.03 1mc5B1 PHE 197 HD2 0.06 0.03 -0.08 -0.04 7.28 7.26 1mc5B1 PHE 197 HE2 0.01 0.03 -0.14 -0.04 7.38 7.23 1mc5B1 PHE 197 HZ -0.02 0.09 -0.23 -0.04 7.32 7.12 1mc5B1 GLY 198 H 0.11 0.87 0.34 -0.55 8.43 9.21 1mc5B1 GLY 198 HA2 0.11 -0.09 0.49 -0.51 4.01 4.01 1mc5B1 GLY 198 HA3 0.12 0.12 0.75 -0.51 4.01 4.50 1mc5B1 LEU 199 H 0.10 0.10 0.13 -0.55 8.37 8.14 1mc5B1 LEU 199 HA 0.05 0.24 0.96 -0.75 4.35 4.85 1mc5B1 LEU 199 HB2 0.13 -0.07 0.08 -0.04 1.64 1.74 1mc5B1 LEU 199 HB3 0.09 0.12 0.13 -0.04 1.64 1.94 1mc5B1 LEU 199 HG 0.10 -0.05 -0.35 -0.04 1.64 1.29 1mc5B1 LEU 199 HD13 0.20 -0.00 -0.23 -0.04 0.93 0.86 1mc5B1 LEU 199 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 1mc5B1 GLY 200 H 0.08 0.04 -0.20 -0.55 8.43 7.80 1mc5B1 GLY 200 HA2 0.08 0.32 0.76 -0.51 4.01 4.65 1mc5B1 GLY 200 HA3 0.11 0.01 0.43 -0.51 4.01 4.05 1mc5B1 GLY 201 H 0.11 0.24 0.21 -0.55 8.43 8.45 1mc5B1 GLY 201 HA2 0.22 0.16 0.33 -0.51 4.01 4.21 1mc5B1 GLY 201 HA3 0.13 0.06 0.33 -0.51 4.01 4.01 1mc5B1 VAL 202 H 0.09 0.06 -0.12 -0.55 8.24 7.72 1mc5B1 VAL 202 HA 0.06 0.19 0.42 -0.75 4.13 4.04 1mc5B1 VAL 202 HB 0.09 0.01 0.07 -0.04 2.12 2.24 1mc5B1 VAL 202 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1mc5B1 VAL 202 HG23 0.10 -0.00 0.05 -0.04 0.95 1.05 1mc5B1 GLY 203 H 0.06 -0.01 -0.22 -0.55 8.43 7.71 1mc5B1 GLY 203 HA2 0.03 0.04 0.35 -0.51 4.01 3.93 1mc5B1 GLY 203 HA3 0.04 0.38 0.32 -0.51 4.01 4.24 1mc5B1 LEU 204 H -0.03 0.54 -0.32 -0.55 8.37 8.01 1mc5B1 LEU 204 HA -0.23 0.06 0.38 -0.75 4.35 3.81 1mc5B1 LEU 204 HB2 -0.25 0.04 0.02 -0.04 1.64 1.40 1mc5B1 LEU 204 HB3 -1.46 0.02 -0.09 -0.04 1.64 0.06 1mc5B1 LEU 204 HG -0.11 0.09 -0.22 -0.04 1.64 1.36 1mc5B1 LEU 204 HD13 -0.20 -0.02 -0.18 -0.04 0.93 0.49 1mc5B1 LEU 204 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.59 1mc5B1 ALA 205 H 0.08 0.50 -0.18 -0.55 8.40 8.25 1mc5B1 ALA 205 HA 0.24 0.06 0.37 -0.75 4.34 4.26 1mc5B1 ALA 205 HB3 0.03 0.01 0.18 -0.04 1.41 1.59 1mc5B1 VAL 206 H -0.02 0.41 -0.39 -0.55 8.24 7.69 1mc5B1 VAL 206 HA -0.13 0.22 0.25 -0.75 4.13 3.72 1mc5B1 VAL 206 HB -0.11 0.15 0.12 -0.04 2.12 2.23 1mc5B1 VAL 206 HG13 -0.74 -0.01 -0.22 -0.04 0.97 -0.04 1mc5B1 VAL 206 HG23 -0.08 0.07 0.00 -0.04 0.95 0.91 1mc5B1 ILE 207 H -0.06 0.52 -0.14 -0.55 8.25 8.02 1mc5B1 ILE 207 HA -0.03 -0.01 0.25 -0.75 4.18 3.63 1mc5B1 ILE 207 HB -0.01 0.13 0.08 -0.04 1.89 2.05 1mc5B1 ILE 207 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 1mc5B1 ILE 207 HG13 -0.03 0.26 0.01 -0.04 1.21 1.42 1mc5B1 ILE 207 HG23 0.08 0.05 -0.41 -0.04 0.93 0.61 1mc5B1 ILE 207 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1mc5B1 MET 208 H 0.07 0.48 -0.36 -0.55 8.47 8.11 1mc5B1 MET 208 HA 0.19 0.18 0.38 -0.75 4.52 4.53 1mc5B1 MET 208 HB2 0.28 0.02 0.11 -0.04 2.15 2.52 1mc5B1 MET 208 HB3 0.22 0.14 0.15 -0.04 2.03 2.50 1mc5B1 MET 208 HG2 0.14 0.04 -0.09 -0.04 2.63 2.67 1mc5B1 MET 208 HG3 0.23 0.07 0.07 -0.04 2.56 2.90 1mc5B1 MET 208 HE3 -0.10 0.01 0.01 -0.04 2.10 1.98 1mc5B1 GLY 209 H 0.16 0.41 -0.20 -0.55 8.43 8.25 1mc5B1 GLY 209 HA2 0.35 0.03 0.44 -0.51 4.01 4.32 1mc5B1 GLY 209 HA3 0.09 0.04 0.35 -0.51 4.01 3.98 1mc5B1 CYS 210 H -0.02 0.54 -0.17 -0.55 8.50 8.31 1mc5B1 CYS 210 HA -0.01 0.04 0.37 -0.75 4.58 4.21 1mc5B1 CYS 210 HB2 0.00 0.14 0.08 -0.04 2.97 3.15 1mc5B1 CYS 210 HB3 0.04 -0.02 -0.05 -0.04 2.97 2.89 1mc5B1 LYS 211 H 0.06 0.60 -0.20 -0.55 8.42 8.33 1mc5B1 LYS 211 HA 0.05 0.03 0.44 -0.75 4.32 4.08 1mc5B1 LYS 211 HB2 0.07 0.02 0.13 -0.04 1.87 2.04 1mc5B1 LYS 211 HB3 0.09 0.14 0.17 -0.04 1.79 2.15 1mc5B1 LYS 211 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.34 1mc5B1 LYS 211 HG3 0.04 -0.03 0.07 -0.04 1.46 1.51 1mc5B1 LYS 211 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 1mc5B1 LYS 211 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1mc5B1 LYS 211 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1mc5B1 LYS 211 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1mc5B1 VAL 212 H 0.11 0.35 -0.16 -0.55 8.24 7.99 1mc5B1 VAL 212 HA 0.07 0.08 0.54 -0.75 4.13 4.07 1mc5B1 VAL 212 HB 0.13 -0.05 0.10 -0.04 2.12 2.27 1mc5B1 VAL 212 HG13 0.17 0.12 0.08 -0.04 0.97 1.30 1mc5B1 VAL 212 HG23 0.22 0.02 -0.09 -0.04 0.95 1.06 1mc5B1 ALA 213 H 0.05 0.35 -0.40 -0.55 8.40 7.85 1mc5B1 ALA 213 HA 0.02 0.04 0.46 -0.75 4.34 4.10 1mc5B1 ALA 213 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1mc5B1 GLY 214 H 0.04 0.21 -0.55 -0.55 8.43 7.58 1mc5B1 GLY 214 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 1mc5B1 GLY 214 HA3 0.02 0.04 0.64 -0.51 4.01 4.20 1mc5B1 ALA 215 H 0.04 0.50 0.07 -0.55 8.40 8.46 1mc5B1 ALA 215 HA 0.06 -0.00 0.45 -0.75 4.34 4.09 1mc5B1 ALA 215 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 1mc5B1 SER 216 H 0.06 0.26 -0.13 -0.55 8.46 8.10 1mc5B1 SER 216 HA 0.03 0.11 0.55 -0.75 4.49 4.43 1mc5B1 SER 216 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 1mc5B1 SER 216 HB3 0.03 -0.02 0.17 -0.04 3.93 4.07 1mc5B1 ARG 217 H 0.06 0.31 0.04 -0.55 8.46 8.32 1mc5B1 ARG 217 HA 0.03 0.19 0.82 -0.75 4.34 4.62 1mc5B1 ARG 217 HB2 0.05 -0.10 0.10 -0.04 1.90 1.91 1mc5B1 ARG 217 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 1mc5B1 ARG 217 HG2 0.03 0.10 -0.05 -0.04 1.67 1.70 1mc5B1 ARG 217 HG3 0.04 -0.01 -0.32 -0.04 1.67 1.34 1mc5B1 ARG 217 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 1mc5B1 ARG 217 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1mc5B1 ILE 218 H 0.02 0.14 0.07 -0.55 8.25 7.93 1mc5B1 ILE 218 HA 0.06 0.23 0.77 -0.75 4.18 4.48 1mc5B1 ILE 218 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 1mc5B1 ILE 218 HG12 0.06 0.01 -0.14 -0.04 1.49 1.38 1mc5B1 ILE 218 HG13 0.05 -0.03 -0.78 -0.04 1.21 0.41 1mc5B1 ILE 218 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 1mc5B1 ILE 218 HD13 0.04 0.06 -0.25 -0.04 0.88 0.69 1mc5B1 ILE 219 H 0.01 0.78 0.29 -0.55 8.25 8.79 1mc5B1 ILE 219 HA -0.06 0.27 0.93 -0.75 4.18 4.56 1mc5B1 ILE 219 HB -0.07 -0.09 0.16 -0.04 1.89 1.84 1mc5B1 ILE 219 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1mc5B1 ILE 219 HG13 -0.00 0.03 -0.05 -0.04 1.21 1.15 1mc5B1 ILE 219 HG23 -0.12 0.01 -0.20 -0.04 0.93 0.58 1mc5B1 ILE 219 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.69 1mc5B1 GLY 220 H -0.12 0.77 0.49 -0.55 8.43 9.03 1mc5B1 GLY 220 HA2 -0.08 0.14 0.76 -0.51 4.01 4.32 1mc5B1 GLY 220 HA3 -0.10 -0.02 0.34 -0.51 4.01 3.71 1mc5B1 VAL 221 H -0.10 0.55 0.35 -0.55 8.24 8.49 1mc5B1 VAL 221 HA -0.10 0.35 0.99 -0.75 4.13 4.62 1mc5B1 VAL 221 HB -0.54 -0.11 0.13 -0.04 2.12 1.55 1mc5B1 VAL 221 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.74 1mc5B1 VAL 221 HG23 -0.60 0.04 -0.29 -0.04 0.95 0.05 1mc5B1 ASP 222 H 0.22 0.66 0.29 -0.55 8.40 9.03 1mc5B1 ASP 222 HA 0.14 -0.01 0.61 -0.75 4.63 4.62 1mc5B1 ASP 222 HB2 0.22 0.08 -0.28 -0.04 2.71 2.69 1mc5B1 ASP 222 HB3 0.32 0.13 -0.12 -0.04 2.70 2.99 1mc5B1 ILE 223 H 0.09 0.16 0.18 -0.55 8.25 8.14 1mc5B1 ILE 223 HA 0.10 0.08 0.66 -0.75 4.18 4.26 1mc5B1 ILE 223 HB 0.05 0.08 0.14 -0.04 1.89 2.12 1mc5B1 ILE 223 HG12 0.06 -0.12 0.15 -0.04 1.49 1.54 1mc5B1 ILE 223 HG13 0.03 0.07 -0.13 -0.04 1.21 1.14 1mc5B1 ILE 223 HG23 0.09 -0.01 0.04 -0.04 0.93 1.00 1mc5B1 ILE 223 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 1mc5B1 ASN 224 H 0.02 -0.01 -0.22 -0.55 8.53 7.77 1mc5B1 ASN 224 HA -0.08 0.24 0.90 -0.75 4.76 5.07 1mc5B1 ASN 224 HB2 -0.00 0.06 0.06 -0.04 2.88 2.95 1mc5B1 ASN 224 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.88 1mc5B1 ASN 224 HD21 0.00 0.15 0.02 -0.04 7.03 7.16 1mc5B1 ASN 224 HD22 0.02 0.01 0.07 -0.04 7.74 7.79 1mc5B1 LYS 225 H -0.25 0.32 0.04 -0.55 8.42 7.98 1mc5B1 LYS 225 HA -1.88 0.07 0.28 -0.75 4.32 2.04 1mc5B1 LYS 225 HB2 -0.30 0.05 0.07 -0.04 1.87 1.65 1mc5B1 LYS 225 HB3 -0.22 0.02 0.09 -0.04 1.79 1.63 1mc5B1 LYS 225 HG2 -0.18 0.01 -0.19 -0.04 1.46 1.06 1mc5B1 LYS 225 HG3 -0.29 -0.01 0.04 -0.04 1.46 1.15 1mc5B1 LYS 225 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1mc5B1 LYS 225 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1mc5B1 LYS 225 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.87 1mc5B1 LYS 225 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1mc5B1 ASP 226 H -0.19 0.08 -0.38 -0.55 8.40 7.36 1mc5B1 ASP 226 HA -0.08 0.09 0.35 -0.75 4.63 4.23 1mc5B1 ASP 226 HB2 -0.05 0.01 -0.01 -0.04 2.71 2.62 1mc5B1 ASP 226 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1mc5B1 LYS 227 H -0.14 0.43 -0.33 -0.55 8.42 7.82 1mc5B1 LYS 227 HA 0.05 0.12 0.47 -0.75 4.32 4.21 1mc5B1 LYS 227 HB2 0.11 0.02 0.02 -0.04 1.87 1.97 1mc5B1 LYS 227 HB3 0.10 0.08 0.12 -0.04 1.79 2.05 1mc5B1 LYS 227 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1mc5B1 LYS 227 HG3 0.05 -0.19 0.04 -0.04 1.46 1.33 1mc5B1 LYS 227 HD2 0.06 0.14 0.01 -0.04 1.69 1.87 1mc5B1 LYS 227 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1mc5B1 LYS 227 HE2 0.04 0.03 0.06 -0.04 2.99 3.09 1mc5B1 LYS 227 HE3 0.06 -0.15 0.03 -0.04 2.99 2.89 1mc5B1 PHE 228 H -0.03 0.46 -0.34 -0.55 8.34 7.88 1mc5B1 PHE 228 HA 0.03 0.00 0.31 -0.75 4.62 4.20 1mc5B1 PHE 228 HB2 0.02 0.13 0.12 -0.04 3.15 3.38 1mc5B1 PHE 228 HB3 0.02 0.02 -0.05 -0.04 3.06 3.00 1mc5B1 PHE 228 HD2 0.02 -0.02 -0.14 -0.04 7.28 7.10 1mc5B1 PHE 228 HE2 0.03 -0.05 -0.19 -0.04 7.38 7.13 1mc5B1 PHE 228 HZ 0.04 0.06 -0.46 -0.04 7.32 6.92 1mc5B1 ALA 229 H 0.14 0.22 -0.11 -0.55 8.40 8.10 1mc5B1 ALA 229 HA 0.09 0.08 0.33 -0.75 4.34 4.08 1mc5B1 ALA 229 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1mc5B1 ARG 230 H 0.08 0.18 -0.20 -0.55 8.46 7.97 1mc5B1 ARG 230 HA 0.06 0.08 0.39 -0.75 4.34 4.12 1mc5B1 ARG 230 HB2 0.07 0.00 0.06 -0.04 1.90 1.99 1mc5B1 ARG 230 HB3 0.10 0.06 0.04 -0.04 1.80 1.96 1mc5B1 ARG 230 HG2 0.37 -0.02 -0.20 -0.04 1.67 1.77 1mc5B1 ARG 230 HG3 0.13 0.01 0.02 -0.04 1.67 1.79 1mc5B1 ARG 230 HD2 0.07 -0.05 -0.06 -0.04 3.22 3.14 1mc5B1 ARG 230 HD3 0.19 0.04 -0.07 -0.04 3.22 3.33 1mc5B1 ALA 231 H 0.13 0.39 -0.23 -0.55 8.40 8.14 1mc5B1 ALA 231 HA 0.13 -0.01 0.38 -0.75 4.34 4.09 1mc5B1 ALA 231 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1mc5B1 LYS 232 H 0.08 0.59 -0.11 -0.55 8.42 8.42 1mc5B1 LYS 232 HA 0.03 0.17 0.41 -0.75 4.32 4.18 1mc5B1 LYS 232 HB2 0.04 0.10 0.12 -0.04 1.87 2.09 1mc5B1 LYS 232 HB3 0.02 0.02 -0.03 -0.04 1.79 1.75 1mc5B1 LYS 232 HG2 -0.01 0.15 -0.11 -0.04 1.46 1.45 1mc5B1 LYS 232 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.32 1mc5B1 LYS 232 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.55 1mc5B1 LYS 232 HD3 0.01 0.06 -0.05 -0.04 1.68 1.67 1mc5B1 LYS 232 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1mc5B1 LYS 232 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 1mc5B1 GLU 233 H 0.04 0.33 -0.29 -0.55 8.60 8.14 1mc5B1 GLU 233 HA -0.05 0.03 0.35 -0.75 4.29 3.86 1mc5B1 GLU 233 HB2 -0.08 0.15 0.15 -0.04 2.09 2.27 1mc5B1 GLU 233 HB3 -0.19 -0.06 0.01 -0.04 1.99 1.71 1mc5B1 GLU 233 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1mc5B1 GLU 233 HG3 -0.00 0.25 0.02 -0.04 2.34 2.57 1mc5B1 PHE 234 H 0.17 0.35 -0.33 -0.55 8.34 7.98 1mc5B1 PHE 234 HA -0.05 0.04 0.47 -0.75 4.62 4.33 1mc5B1 PHE 234 HB2 -0.05 0.07 0.15 -0.04 3.15 3.28 1mc5B1 PHE 234 HB3 -0.03 -0.06 -0.04 -0.04 3.06 2.90 1mc5B1 PHE 234 HD2 -0.09 0.14 -0.06 -0.04 7.28 7.23 1mc5B1 PHE 234 HE2 -0.33 -0.02 -0.16 -0.04 7.38 6.84 1mc5B1 PHE 234 HZ -1.24 -0.13 -0.36 -0.04 7.32 5.54 1mc5B1 GLY 235 H 0.08 0.30 -0.33 -0.55 8.43 7.93 1mc5B1 GLY 235 HA2 0.04 0.05 0.18 -0.51 4.01 3.76 1mc5B1 GLY 235 HA3 0.07 0.16 0.77 -0.51 4.01 4.49 1mc5B1 ALA 236 H 0.06 0.33 0.04 -0.55 8.40 8.30 1mc5B1 ALA 236 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1mc5B1 ALA 236 HB3 -0.00 -0.05 -0.15 -0.04 1.41 1.17 1mc5B1 THR 237 H 0.00 0.21 0.38 -0.55 8.28 8.33 1mc5B1 THR 237 HA 0.00 0.14 0.52 -0.75 4.39 4.30 1mc5B1 THR 237 HB 0.00 0.00 0.12 -0.04 4.32 4.40 1mc5B1 THR 237 HG23 0.02 0.08 0.09 -0.04 1.22 1.37 1mc5B1 GLU 238 H -0.04 0.32 0.04 -0.55 8.60 8.37 1mc5B1 GLU 238 HA -0.07 0.10 0.44 -0.75 4.29 4.01 1mc5B1 GLU 238 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 1mc5B1 GLU 238 HB3 -0.03 0.21 -0.10 -0.04 1.99 2.04 1mc5B1 GLU 238 HG2 -0.03 -0.09 -0.16 -0.04 2.34 2.02 1mc5B1 GLU 238 HG3 -0.06 -0.06 -0.21 -0.04 2.34 1.98 1mc5B1 CYS 239 H -0.21 0.24 0.17 -0.55 8.50 8.15 1mc5B1 CYS 239 HA -0.34 0.29 1.04 -0.75 4.58 4.81 1mc5B1 CYS 239 HB2 -0.97 -0.00 0.02 -0.04 2.97 1.97 1mc5B1 CYS 239 HB3 -1.84 -0.04 -0.07 -0.04 2.97 0.98 1mc5B1 ILE 240 H -0.32 0.56 0.29 -0.55 8.25 8.24 1mc5B1 ILE 240 HA 0.02 0.17 0.85 -0.75 4.18 4.47 1mc5B1 ILE 240 HB 0.20 -0.02 -0.07 -0.04 1.89 1.95 1mc5B1 ILE 240 HG12 -0.15 0.25 0.07 -0.04 1.49 1.62 1mc5B1 ILE 240 HG13 -0.07 -0.16 -0.12 -0.04 1.21 0.83 1mc5B1 ILE 240 HG23 -0.00 0.02 -0.30 -0.04 0.93 0.60 1mc5B1 ILE 240 HD13 -0.21 0.00 -0.16 -0.04 0.88 0.48 1mc5B1 ASN 241 H 0.32 0.24 0.10 -0.55 8.53 8.65 1mc5B1 ASN 241 HA 0.29 0.30 0.97 -0.75 4.76 5.56 1mc5B1 ASN 241 HB2 0.36 0.06 0.00 -0.04 2.88 3.26 1mc5B1 ASN 241 HB3 0.23 0.03 0.17 -0.04 2.79 3.17 1mc5B1 ASN 241 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 1mc5B1 ASN 241 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 1mc5B1 PRO 242 HA 0.21 0.10 0.33 -0.51 4.44 4.57 1mc5B1 PRO 242 HB2 0.13 0.01 0.01 -0.04 2.28 2.39 1mc5B1 PRO 242 HB3 0.11 0.03 0.05 -0.04 2.02 2.17 1mc5B1 PRO 242 HG2 0.14 -0.03 -0.03 -0.04 2.03 2.07 1mc5B1 PRO 242 HG3 0.10 0.08 0.00 -0.04 2.03 2.16 1mc5B1 PRO 242 HD2 0.15 0.05 -0.05 -0.04 3.68 3.79 1mc5B1 PRO 242 HD3 0.15 0.28 0.14 -0.04 3.65 4.17 1mc5B1 GLN 243 H 0.14 0.03 -0.33 -0.55 8.47 7.77 1mc5B1 GLN 243 HA 0.10 0.13 0.43 -0.75 4.36 4.25 1mc5B1 GLN 243 HB2 0.07 -0.00 0.04 -0.04 2.15 2.21 1mc5B1 GLN 243 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 1mc5B1 GLN 243 HG2 0.06 0.04 0.05 -0.04 2.40 2.50 1mc5B1 GLN 243 HG3 0.08 -0.14 0.07 -0.04 2.39 2.36 1mc5B1 GLN 243 HE21 0.03 0.02 0.04 -0.04 6.97 7.02 1mc5B1 GLN 243 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1mc5B1 ASP 244 H 0.17 0.63 -0.28 -0.55 8.40 8.37 1mc5B1 ASP 244 HA -0.07 0.11 0.58 -0.75 4.63 4.49 1mc5B1 ASP 244 HB2 -0.24 0.05 0.08 -0.04 2.71 2.57 1mc5B1 ASP 244 HB3 -0.32 -0.02 0.17 -0.04 2.70 2.50 1mc5B1 PHE 245 H 0.26 0.53 -0.34 -0.55 8.34 8.23 1mc5B1 PHE 245 HA 0.02 0.15 0.93 -0.75 4.62 4.97 1mc5B1 PHE 245 HB2 0.03 0.10 -0.01 -0.04 3.15 3.23 1mc5B1 PHE 245 HB3 0.02 -0.15 0.03 -0.04 3.06 2.92 1mc5B1 PHE 245 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.15 1mc5B1 PHE 245 HE2 0.02 -0.06 -0.13 -0.04 7.38 7.16 1mc5B1 PHE 245 HZ 0.00 0.02 -0.09 -0.04 7.32 7.22 1mc5B1 SER 246 H 0.14 0.08 0.15 -0.55 8.46 8.28 1mc5B1 SER 246 HA 0.07 0.18 0.69 -0.75 4.49 4.69 1mc5B1 SER 246 HB2 0.04 0.00 0.06 -0.04 3.95 4.01 1mc5B1 SER 246 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 1mc5B1 LYS 247 H 0.15 -0.05 0.01 -0.55 8.42 7.97 1mc5B1 LYS 247 HA 0.04 0.17 0.57 -0.75 4.32 4.35 1mc5B1 LYS 247 HB2 0.08 -0.05 -0.02 -0.04 1.87 1.84 1mc5B1 LYS 247 HB3 0.02 0.05 -0.02 -0.04 1.79 1.81 1mc5B1 LYS 247 HG2 0.03 0.04 -0.00 -0.04 1.46 1.49 1mc5B1 LYS 247 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.40 1mc5B1 LYS 247 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1mc5B1 LYS 247 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1mc5B1 LYS 247 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1mc5B1 LYS 247 HE3 0.06 -0.05 -0.12 -0.04 2.99 2.84 1mc5B1 PRO 248 HA 0.02 0.07 0.42 -0.51 4.44 4.45 1mc5B1 PRO 248 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 1mc5B1 PRO 248 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1mc5B1 PRO 248 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 1mc5B1 PRO 248 HG3 0.01 0.10 0.07 -0.04 2.03 2.18 1mc5B1 PRO 248 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1mc5B1 PRO 248 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 1mc5B1 ILE 249 H 0.02 0.17 0.14 -0.55 8.25 8.02 1mc5B1 ILE 249 HA -0.13 0.11 0.25 -0.75 4.18 3.67 1mc5B1 ILE 249 HB 0.07 0.03 0.11 -0.04 1.89 2.05 1mc5B1 ILE 249 HG12 0.18 -0.03 -0.06 -0.04 1.49 1.54 1mc5B1 ILE 249 HG13 0.05 0.03 -0.06 -0.04 1.21 1.19 1mc5B1 ILE 249 HG23 0.15 0.00 -0.15 -0.04 0.93 0.89 1mc5B1 ILE 249 HD13 -0.19 0.00 -0.05 -0.04 0.88 0.60 1mc5B1 GLN 250 H -0.01 0.01 -0.49 -0.55 8.47 7.44 1mc5B1 GLN 250 HA 0.01 0.13 0.30 -0.75 4.36 4.04 1mc5B1 GLN 250 HB2 -0.04 -0.06 -0.04 -0.04 2.15 1.98 1mc5B1 GLN 250 HB3 -0.06 0.20 -0.25 -0.04 2.02 1.87 1mc5B1 GLN 250 HG2 -0.08 0.09 -0.01 -0.04 2.40 2.36 1mc5B1 GLN 250 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.30 1mc5B1 GLN 250 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 1mc5B1 GLN 250 HE22 -0.06 0.09 -0.07 -0.04 7.69 7.61 1mc5B1 GLU 251 H -0.04 0.15 -0.16 -0.55 8.60 8.02 1mc5B1 GLU 251 HA -0.05 0.09 0.29 -0.75 4.29 3.87 1mc5B1 GLU 251 HB2 -0.02 0.12 0.04 -0.04 2.09 2.18 1mc5B1 GLU 251 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 1mc5B1 GLU 251 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 1mc5B1 GLU 251 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.21 1mc5B1 VAL 252 H -0.11 0.25 -0.50 -0.55 8.24 7.33 1mc5B1 VAL 252 HA -0.11 0.05 0.32 -0.75 4.13 3.64 1mc5B1 VAL 252 HB -0.36 0.11 0.05 -0.04 2.12 1.87 1mc5B1 VAL 252 HG13 -0.72 -0.00 -0.18 -0.04 0.97 0.03 1mc5B1 VAL 252 HG23 -0.47 0.02 -0.18 -0.04 0.95 0.28 1mc5B1 LEU 253 H -0.11 0.48 -0.10 -0.55 8.37 8.10 1mc5B1 LEU 253 HA -0.07 -0.01 0.28 -0.75 4.35 3.79 1mc5B1 LEU 253 HB2 -0.01 0.12 0.13 -0.04 1.64 1.85 1mc5B1 LEU 253 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.55 1mc5B1 LEU 253 HG -0.11 -0.04 -0.02 -0.04 1.64 1.44 1mc5B1 LEU 253 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 1mc5B1 LEU 253 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 1mc5B1 ILE 254 H -0.06 0.54 -0.29 -0.55 8.25 7.89 1mc5B1 ILE 254 HA -0.07 0.03 0.16 -0.75 4.18 3.56 1mc5B1 ILE 254 HB -0.06 0.03 0.02 -0.04 1.89 1.84 1mc5B1 ILE 254 HG12 -0.11 0.17 -0.18 -0.04 1.49 1.32 1mc5B1 ILE 254 HG13 -0.07 0.19 -0.05 -0.04 1.21 1.25 1mc5B1 ILE 254 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.56 1mc5B1 ILE 254 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 1mc5B1 GLU 255 H -0.04 0.49 -0.26 -0.55 8.60 8.24 1mc5B1 GLU 255 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 1mc5B1 GLU 255 HB2 -0.01 0.18 0.21 -0.04 2.09 2.43 1mc5B1 GLU 255 HB3 0.01 -0.06 -0.00 -0.04 1.99 1.90 1mc5B1 GLU 255 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1mc5B1 GLU 255 HG3 -0.02 0.30 0.10 -0.04 2.34 2.68 1mc5B1 MET 256 H -0.03 0.53 -0.07 -0.55 8.47 8.35 1mc5B1 MET 256 HA 0.01 0.01 0.32 -0.75 4.52 4.10 1mc5B1 MET 256 HB2 -0.03 0.07 0.04 -0.04 2.15 2.18 1mc5B1 MET 256 HB3 -0.01 -0.03 -0.05 -0.04 2.03 1.90 1mc5B1 MET 256 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.57 1mc5B1 MET 256 HG3 -0.02 0.06 -0.06 -0.04 2.56 2.50 1mc5B1 MET 256 HE3 -0.14 -0.00 -0.29 -0.04 2.10 1.62 1mc5B1 THR 257 H -0.00 0.28 -0.56 -0.55 8.28 7.44 1mc5B1 THR 257 HA 0.03 0.23 0.97 -0.75 4.39 4.87 1mc5B1 THR 257 HB 0.06 0.10 0.01 -0.04 4.32 4.45 1mc5B1 THR 257 HG23 0.02 -0.04 -0.28 -0.04 1.22 0.89 1mc5B1 ASP 258 H 0.01 0.35 -0.11 -0.55 8.40 8.11 1mc5B1 ASP 258 HA 0.00 -0.01 0.39 -0.75 4.63 4.26 1mc5B1 ASP 258 HB2 0.03 -0.03 -0.07 -0.04 2.71 2.61 1mc5B1 ASP 258 HB3 0.07 0.19 0.04 -0.04 2.70 2.96 1mc5B1 GLY 259 H -0.06 0.41 0.02 -0.55 8.43 8.26 1mc5B1 GLY 259 HA2 -0.27 -0.09 0.32 -0.51 4.01 3.46 1mc5B1 GLY 259 HA3 -0.35 0.25 0.91 -0.51 4.01 4.31 1mc5B1 GLY 260 H 0.01 0.16 -0.25 -0.55 8.43 7.79 1mc5B1 GLY 260 HA2 -0.05 -0.04 0.11 -0.51 4.01 3.52 1mc5B1 GLY 260 HA3 -0.14 0.30 0.49 -0.51 4.01 4.15 1mc5B1 VAL 261 H -0.01 0.44 0.13 -0.55 8.24 8.24 1mc5B1 VAL 261 HA 0.06 0.14 0.60 -0.75 4.13 4.18 1mc5B1 VAL 261 HB 0.09 0.17 -0.02 -0.04 2.12 2.32 1mc5B1 VAL 261 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.72 1mc5B1 VAL 261 HG23 0.04 0.01 -0.32 -0.04 0.95 0.63 1mc5B1 ASP 262 H 0.10 0.42 0.37 -0.55 8.40 8.75 1mc5B1 ASP 262 HA 0.05 0.09 0.56 -0.75 4.63 4.57 1mc5B1 ASP 262 HB2 0.18 0.03 0.22 -0.04 2.71 3.10 1mc5B1 ASP 262 HB3 -0.12 0.05 0.08 -0.04 2.70 2.67 1mc5B1 TYR 263 H 0.16 0.40 0.24 -0.55 8.29 8.54 1mc5B1 TYR 263 HA -0.09 0.40 0.99 -0.75 4.56 5.09 1mc5B1 TYR 263 HB2 0.14 -0.09 0.01 -0.04 3.06 3.07 1mc5B1 TYR 263 HB3 -0.28 -0.01 0.01 -0.04 2.98 2.66 1mc5B1 TYR 263 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.97 1mc5B1 TYR 263 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1mc5B1 SER 264 H -0.20 0.65 0.46 -0.55 8.46 8.82 1mc5B1 SER 264 HA 0.18 0.18 1.03 -0.75 4.49 5.13 1mc5B1 SER 264 HB2 0.26 -0.15 0.03 -0.04 3.95 4.06 1mc5B1 SER 264 HB3 0.07 0.04 -0.15 -0.04 3.93 3.86 1mc5B1 PHE 265 H 0.45 0.43 0.29 -0.55 8.34 8.96 1mc5B1 PHE 265 HA 0.13 0.31 1.05 -0.75 4.62 5.36 1mc5B1 PHE 265 HB2 0.12 -0.07 0.11 -0.04 3.15 3.27 1mc5B1 PHE 265 HB3 0.10 -0.03 -0.04 -0.04 3.06 3.05 1mc5B1 PHE 265 HD2 0.09 0.07 -0.14 -0.04 7.28 7.25 1mc5B1 PHE 265 HE2 0.04 0.12 -0.25 -0.04 7.38 7.25 1mc5B1 PHE 265 HZ -0.09 0.06 -0.10 -0.04 7.32 7.15 1mc5B1 GLU 266 H 0.18 0.70 0.34 -0.55 8.60 9.27 1mc5B1 GLU 266 HA 0.21 0.11 0.91 -0.75 4.29 4.77 1mc5B1 GLU 266 HB2 0.05 0.17 0.06 -0.04 2.09 2.33 1mc5B1 GLU 266 HB3 0.08 -0.12 0.26 -0.04 1.99 2.17 1mc5B1 GLU 266 HG2 -0.05 0.08 -0.05 -0.04 2.34 2.28 1mc5B1 GLU 266 HG3 -0.02 0.03 -0.12 -0.04 2.34 2.19 1mc5B1 CYS 267 H 0.19 0.86 0.33 -0.55 8.50 9.34 1mc5B1 CYS 267 HA 0.11 0.08 0.85 -0.75 4.58 4.86 1mc5B1 CYS 267 HB2 0.12 0.15 0.15 -0.04 2.97 3.36 1mc5B1 CYS 267 HB3 0.10 -0.17 0.05 -0.04 2.97 2.90 1mc5B1 ILE 268 H 0.08 -0.07 -0.09 -0.55 8.25 7.62 1mc5B1 ILE 268 HA 0.04 0.26 1.03 -0.75 4.18 4.75 1mc5B1 ILE 268 HB 0.06 -0.20 0.11 -0.04 1.89 1.82 1mc5B1 ILE 268 HG12 0.10 0.02 -0.11 -0.04 1.49 1.46 1mc5B1 ILE 268 HG13 0.14 0.08 -0.34 -0.04 1.21 1.05 1mc5B1 ILE 268 HG23 0.03 0.03 -0.09 -0.04 0.93 0.85 1mc5B1 ILE 268 HD13 0.16 -0.00 -0.13 -0.04 0.88 0.87 1mc5B1 GLY 269 H 0.03 -0.05 0.06 -0.55 8.43 7.92 1mc5B1 GLY 269 HA2 -0.01 0.05 -0.26 -0.51 4.01 3.28 1mc5B1 GLY 269 HA3 -0.03 0.40 0.60 -0.51 4.01 4.47 1mc5B1 ASN 270 H 0.01 -0.09 0.02 -0.55 8.53 7.92 1mc5B1 ASN 270 HA -0.00 0.27 0.85 -0.75 4.76 5.13 1mc5B1 ASN 270 HB2 0.02 0.14 -0.04 -0.04 2.88 2.96 1mc5B1 ASN 270 HB3 0.02 -0.09 0.17 -0.04 2.79 2.85 1mc5B1 ASN 270 HD21 0.02 0.09 0.00 -0.04 7.03 7.10 1mc5B1 ASN 270 HD22 0.02 0.07 -0.01 -0.04 7.74 7.78 1mc5B1 VAL 271 H -0.01 0.32 0.08 -0.55 8.24 8.09 1mc5B1 VAL 271 HA -0.00 0.06 0.25 -0.75 4.13 3.69 1mc5B1 VAL 271 HB -0.00 -0.01 0.09 -0.04 2.12 2.15 1mc5B1 VAL 271 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 1mc5B1 VAL 271 HG23 -0.04 -0.00 -0.28 -0.04 0.95 0.59 1mc5B1 LYS 272 H 0.01 0.10 -0.20 -0.55 8.42 7.77 1mc5B1 LYS 272 HA 0.03 0.17 0.51 -0.75 4.32 4.28 1mc5B1 LYS 272 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 1mc5B1 LYS 272 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 1mc5B1 LYS 272 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 1mc5B1 LYS 272 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 1mc5B1 LYS 272 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 1mc5B1 LYS 272 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1mc5B1 LYS 272 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1mc5B1 LYS 272 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1mc5B1 VAL 273 H 0.00 0.08 -0.19 -0.55 8.24 7.59 1mc5B1 VAL 273 HA -0.07 0.08 0.43 -0.75 4.13 3.82 1mc5B1 VAL 273 HB -0.01 0.02 0.14 -0.04 2.12 2.23 1mc5B1 VAL 273 HG13 -0.10 0.00 -0.08 -0.04 0.97 0.76 1mc5B1 VAL 273 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 1mc5B1 MET 274 H -0.00 0.53 -0.16 -0.55 8.47 8.29 1mc5B1 MET 274 HA 0.01 -0.02 0.32 -0.75 4.52 4.07 1mc5B1 MET 274 HB2 0.10 0.19 0.10 -0.04 2.15 2.50 1mc5B1 MET 274 HB3 0.21 0.07 -0.05 -0.04 2.03 2.22 1mc5B1 MET 274 HG2 0.04 -0.06 -0.03 -0.04 2.63 2.54 1mc5B1 MET 274 HG3 0.01 0.07 -0.17 -0.04 2.56 2.44 1mc5B1 MET 274 HE3 -0.02 -0.02 -0.33 -0.04 2.10 1.70 1mc5B1 ARG 275 H 0.10 0.37 -0.24 -0.55 8.46 8.14 1mc5B1 ARG 275 HA 0.14 0.08 0.44 -0.75 4.34 4.24 1mc5B1 ARG 275 HB2 0.16 0.00 0.24 -0.04 1.90 2.26 1mc5B1 ARG 275 HB3 0.04 0.10 0.21 -0.04 1.80 2.11 1mc5B1 ARG 275 HG2 -0.04 -0.07 -0.23 -0.04 1.67 1.29 1mc5B1 ARG 275 HG3 -0.02 0.04 0.17 -0.04 1.67 1.82 1mc5B1 ARG 275 HD2 0.06 0.06 0.03 -0.04 3.22 3.33 1mc5B1 ARG 275 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1mc5B1 ALA 276 H -0.08 0.36 -0.19 -0.55 8.40 7.95 1mc5B1 ALA 276 HA -0.10 0.00 0.37 -0.75 4.34 3.86 1mc5B1 ALA 276 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 1mc5B1 ALA 277 H -0.40 0.68 -0.12 -0.55 8.40 8.00 1mc5B1 ALA 277 HA -0.40 -0.00 0.24 -0.75 4.34 3.42 1mc5B1 ALA 277 HB3 -0.40 -0.01 -0.08 -0.04 1.41 0.88 1mc5B1 LEU 278 H -0.26 0.42 -0.35 -0.55 8.37 7.63 1mc5B1 LEU 278 HA -0.43 0.06 0.35 -0.75 4.35 3.58 1mc5B1 LEU 278 HB2 -1.52 -0.05 0.01 -0.04 1.64 0.05 1mc5B1 LEU 278 HB3 -0.81 0.08 0.15 -0.04 1.64 1.02 1mc5B1 LEU 278 HG -0.63 0.05 -0.45 -0.04 1.64 0.57 1mc5B1 LEU 278 HD13 -0.91 -0.00 -0.24 -0.04 0.93 -0.26 1mc5B1 LEU 278 HD23 -1.64 -0.03 -0.17 -0.04 0.89 -0.99 1mc5B1 GLU 279 H -0.28 0.60 0.01 -0.55 8.60 8.38 1mc5B1 GLU 279 HA -0.22 0.08 0.35 -0.75 4.29 3.74 1mc5B1 GLU 279 HB2 -0.14 -0.01 0.12 -0.04 2.09 2.03 1mc5B1 GLU 279 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.79 1mc5B1 GLU 279 HG2 -0.13 -0.01 0.04 -0.04 2.34 2.20 1mc5B1 GLU 279 HG3 -0.23 0.01 0.04 -0.04 2.34 2.13 1mc5B1 ALA 280 H -0.13 0.38 -0.54 -0.55 8.40 7.56 1mc5B1 ALA 280 HA -0.07 0.05 0.45 -0.75 4.34 4.02 1mc5B1 ALA 280 HB3 0.06 -0.05 -0.01 -0.04 1.41 1.37 1mc5B1 CYS 281 H -0.17 0.44 -0.51 -0.55 8.50 7.72 1mc5B1 CYS 281 HA -0.10 -0.02 0.47 -0.75 4.58 4.18 1mc5B1 CYS 281 HB2 -0.22 0.14 -0.05 -0.04 2.97 2.80 1mc5B1 CYS 281 HB3 -0.19 -0.05 -0.09 -0.04 2.97 2.60 1mc5B1 HIS 282 H -0.13 0.75 0.05 -0.55 8.41 8.53 1mc5B1 HIS 282 HA -0.33 0.28 0.23 -0.75 4.63 4.05 1mc5B1 HIS 282 HB2 -0.31 0.10 -0.44 -0.04 3.26 2.57 1mc5B1 HIS 282 HB3 -1.00 -0.09 -0.13 -0.04 3.20 1.93 1mc5B1 HIS 282 HD2 -0.13 0.15 -0.17 -0.04 6.97 6.79 1mc5B1 HIS 282 HE1 -0.45 -0.07 0.02 -0.04 7.75 7.21 1mc5B1 LYS 283 H -0.73 0.14 0.17 -0.55 8.42 7.45 1mc5B1 LYS 283 HA -0.32 0.06 0.43 -0.75 4.32 3.73 1mc5B1 LYS 283 HB2 -0.30 -0.02 0.16 -0.04 1.87 1.67 1mc5B1 LYS 283 HB3 -0.40 -0.04 0.16 -0.04 1.79 1.46 1mc5B1 LYS 283 HG2 -0.20 0.15 -0.16 -0.04 1.46 1.21 1mc5B1 LYS 283 HG3 -0.24 -0.00 0.15 -0.04 1.46 1.33 1mc5B1 LYS 283 HD2 -0.15 -0.02 -0.01 -0.04 1.69 1.47 1mc5B1 LYS 283 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.51 1mc5B1 LYS 283 HE2 -0.15 0.01 0.05 -0.04 2.99 2.86 1mc5B1 LYS 283 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1mc5B1 GLY 284 H -0.21 0.47 0.35 -0.55 8.43 8.49 1mc5B1 GLY 284 HA2 -0.05 -0.00 0.45 -0.51 4.01 3.90 1mc5B1 GLY 284 HA3 -0.02 0.02 0.44 -0.51 4.01 3.95 1mc5B1 TRP 285 H -0.40 0.13 -0.55 -0.55 7.97 6.60 1mc5B1 TRP 285 HA -0.08 0.20 0.58 -0.75 4.62 4.56 1mc5B1 TRP 285 HB2 -0.11 -0.05 0.15 -0.04 3.23 3.18 1mc5B1 TRP 285 HB3 -0.07 0.03 -0.20 -0.04 3.23 2.94 1mc5B1 TRP 285 HD1 -0.23 0.02 -0.25 -0.04 7.22 6.72 1mc5B1 TRP 285 HE1 -0.25 -0.08 -0.06 -0.04 10.20 9.77 1mc5B1 TRP 285 HE3 -0.05 -0.01 -0.15 -0.04 7.59 7.34 1mc5B1 TRP 285 HZ2 -0.59 -0.01 -0.03 -0.04 7.44 6.77 1mc5B1 TRP 285 HZ3 -0.04 -0.07 -0.03 -0.04 7.13 6.96 1mc5B1 TRP 285 HH2 -0.22 -0.04 -0.01 -0.04 7.19 6.88 1mc5B1 GLY 286 H -0.34 0.32 0.00 -0.55 8.43 7.87 1mc5B1 GLY 286 HA2 -0.18 0.19 0.61 -0.51 4.01 4.11 1mc5B1 GLY 286 HA3 -0.23 -0.02 0.30 -0.51 4.01 3.55 1mc5B1 VAL 287 H -0.25 0.58 0.41 -0.55 8.24 8.42 1mc5B1 VAL 287 HA -0.08 0.15 1.09 -0.75 4.13 4.54 1mc5B1 VAL 287 HB 0.03 -0.01 0.20 -0.04 2.12 2.30 1mc5B1 VAL 287 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.80 1mc5B1 VAL 287 HG23 0.01 0.07 -0.06 -0.04 0.95 0.93 1mc5B1 SER 288 H -0.04 0.65 0.32 -0.55 8.46 8.84 1mc5B1 SER 288 HA -0.13 0.19 1.08 -0.75 4.49 4.87 1mc5B1 SER 288 HB2 -0.21 0.14 -0.16 -0.04 3.95 3.68 1mc5B1 SER 288 HB3 -0.21 -0.04 0.09 -0.04 3.93 3.72 1mc5B1 VAL 289 H -0.20 0.73 0.32 -0.55 8.24 8.54 1mc5B1 VAL 289 HA 0.08 0.19 0.78 -0.75 4.13 4.43 1mc5B1 VAL 289 HB 0.06 -0.07 0.05 -0.04 2.12 2.12 1mc5B1 VAL 289 HG13 0.12 -0.01 -0.39 -0.04 0.97 0.65 1mc5B1 VAL 289 HG23 -0.08 0.06 -0.21 -0.04 0.95 0.68 1mc5B1 VAL 290 H 0.08 0.68 0.25 -0.55 8.24 8.70 1mc5B1 VAL 290 HA 0.10 -0.08 0.84 -0.75 4.13 4.24 1mc5B1 VAL 290 HB -0.04 0.04 0.29 -0.04 2.12 2.36 1mc5B1 VAL 290 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.77 1mc5B1 VAL 290 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1mc5B1 VAL 291 H 0.11 0.41 0.40 -0.55 8.24 8.61 1mc5B1 VAL 291 HA 0.08 0.20 0.90 -0.75 4.13 4.55 1mc5B1 VAL 291 HB 0.12 0.01 0.04 -0.04 2.12 2.26 1mc5B1 VAL 291 HG13 0.10 -0.03 -0.12 -0.04 0.97 0.87 1mc5B1 VAL 291 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 1mc5B1 GLY 292 H 0.07 0.19 0.22 -0.55 8.43 8.36 1mc5B1 GLY 292 HA2 0.04 0.09 0.31 -0.51 4.01 3.93 1mc5B1 GLY 292 HA3 0.03 -0.24 0.03 -0.51 4.01 3.32 1mc5B1 VAL 293 H -0.02 0.14 0.06 -0.55 8.24 7.88 1mc5B1 VAL 293 HA -0.05 0.17 0.79 -0.75 4.13 4.29 1mc5B1 VAL 293 HB -0.10 -0.07 0.13 -0.04 2.12 2.05 1mc5B1 VAL 293 HG13 -0.11 0.04 -0.10 -0.04 0.97 0.76 1mc5B1 VAL 293 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 1mc5B1 ALA 294 H -0.06 0.16 0.08 -0.55 8.40 8.03 1mc5B1 ALA 294 HA -0.06 0.26 0.63 -0.75 4.34 4.42 1mc5B1 ALA 294 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.26 1mc5B1 ALA 295 H -0.04 0.09 0.19 -0.55 8.40 8.09 1mc5B1 ALA 295 HA -0.07 0.04 0.49 -0.75 4.34 4.04 1mc5B1 ALA 295 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1mc5B1 SER 296 H 0.07 0.09 0.20 -0.55 8.46 8.28 1mc5B1 SER 296 HA 0.01 0.03 0.35 -0.75 4.49 4.13 1mc5B1 SER 296 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 1mc5B1 SER 296 HB3 0.08 -0.01 0.19 -0.04 3.93 4.14 1mc5B1 GLY 297 H 0.00 0.14 0.11 -0.55 8.43 8.14 1mc5B1 GLY 297 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1mc5B1 GLY 297 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 1mc5B1 GLU 298 H -0.00 0.51 -0.41 -0.55 8.60 8.15 1mc5B1 GLU 298 HA -0.01 0.01 0.43 -0.75 4.29 3.96 1mc5B1 GLU 298 HB2 -0.02 0.17 0.05 -0.04 2.09 2.26 1mc5B1 GLU 298 HB3 -0.02 -0.14 -0.01 -0.04 1.99 1.78 1mc5B1 GLU 298 HG2 0.01 0.11 0.04 -0.04 2.34 2.45 1mc5B1 GLU 298 HG3 -0.00 -0.12 0.09 -0.04 2.34 2.27 1mc5B1 GLU 299 H -0.01 0.18 0.22 -0.55 8.60 8.43 1mc5B1 GLU 299 HA -0.06 0.14 0.81 -0.75 4.29 4.42 1mc5B1 GLU 299 HB2 -0.05 0.05 0.09 -0.04 2.09 2.15 1mc5B1 GLU 299 HB3 -0.04 0.09 -0.09 -0.04 1.99 1.92 1mc5B1 GLU 299 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1mc5B1 GLU 299 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.21 1mc5B1 ILE 300 H -0.13 0.14 0.13 -0.55 8.25 7.84 1mc5B1 ILE 300 HA 0.00 0.09 0.67 -0.75 4.18 4.20 1mc5B1 ILE 300 HB -0.19 0.03 0.03 -0.04 1.89 1.72 1mc5B1 ILE 300 HG12 -0.32 -0.04 0.07 -0.04 1.49 1.16 1mc5B1 ILE 300 HG13 -0.37 0.04 -0.18 -0.04 1.21 0.66 1mc5B1 ILE 300 HG23 -0.19 -0.01 -0.04 -0.04 0.93 0.66 1mc5B1 ILE 300 HD13 -1.39 0.01 -0.08 -0.04 0.88 -0.62 1mc5B1 ALA 301 H 0.22 0.23 0.20 -0.55 8.40 8.51 1mc5B1 ALA 301 HA 0.15 0.13 0.53 -0.75 4.34 4.40 1mc5B1 ALA 301 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1mc5B1 THR 302 H 0.13 0.41 0.21 -0.55 8.28 8.48 1mc5B1 THR 302 HA 0.04 0.05 0.36 -0.75 4.39 4.08 1mc5B1 THR 302 HB -0.01 0.18 -0.05 -0.04 4.32 4.41 1mc5B1 THR 302 HG23 0.05 0.00 -0.41 -0.04 1.22 0.82 1mc5B1 ARG 303 H 0.01 0.17 0.15 -0.55 8.46 8.24 1mc5B1 ARG 303 HA 0.05 0.25 0.78 -0.75 4.34 4.66 1mc5B1 ARG 303 HB2 0.07 0.01 0.19 -0.04 1.90 2.12 1mc5B1 ARG 303 HB3 0.08 -0.03 0.09 -0.04 1.80 1.89 1mc5B1 ARG 303 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1mc5B1 ARG 303 HG3 0.02 -0.04 0.01 -0.04 1.67 1.61 1mc5B1 ARG 303 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1mc5B1 ARG 303 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1mc5B1 PRO 304 HA 0.04 0.08 0.37 -0.51 4.44 4.41 1mc5B1 PRO 304 HB2 0.05 0.07 0.03 -0.04 2.28 2.38 1mc5B1 PRO 304 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 1mc5B1 PRO 304 HG2 0.07 0.01 0.06 -0.04 2.03 2.12 1mc5B1 PRO 304 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1mc5B1 PRO 304 HD2 0.05 0.07 0.30 -0.04 3.68 4.06 1mc5B1 PRO 304 HD3 0.05 0.24 0.27 -0.04 3.65 4.16 1mc5B1 PHE 305 H 0.18 0.04 -0.66 -0.55 8.34 7.35 1mc5B1 PHE 305 HA -0.03 0.08 0.39 -0.75 4.62 4.31 1mc5B1 PHE 305 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 1mc5B1 PHE 305 HB3 -0.04 -0.03 0.00 -0.04 3.06 2.95 1mc5B1 PHE 305 HD2 -0.05 -0.01 -0.07 -0.04 7.28 7.11 1mc5B1 PHE 305 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.29 1mc5B1 PHE 305 HZ -0.05 0.03 -0.01 -0.04 7.32 7.26 1mc5B1 GLN 306 H 0.02 0.72 -0.13 -0.55 8.47 8.54 1mc5B1 GLN 306 HA -0.24 0.10 0.40 -0.75 4.36 3.87 1mc5B1 GLN 306 HB2 -0.12 0.04 0.02 -0.04 2.15 2.05 1mc5B1 GLN 306 HB3 -0.22 0.06 -0.11 -0.04 2.02 1.71 1mc5B1 GLN 306 HG2 0.02 -0.09 0.09 -0.04 2.40 2.38 1mc5B1 GLN 306 HG3 -0.11 -0.10 0.04 -0.04 2.39 2.18 1mc5B1 GLN 306 HE21 0.02 0.08 -0.02 -0.04 6.97 7.01 1mc5B1 GLN 306 HE22 0.20 -0.11 -0.07 -0.04 7.69 7.67 1mc5B1 LEU 307 H -0.08 0.12 -0.22 -0.55 8.37 7.65 1mc5B1 LEU 307 HA -0.11 0.35 0.57 -0.75 4.35 4.41 1mc5B1 LEU 307 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 1mc5B1 LEU 307 HB3 -0.01 0.08 0.04 -0.04 1.64 1.71 1mc5B1 LEU 307 HG -0.00 -0.12 -0.08 -0.04 1.64 1.40 1mc5B1 LEU 307 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1mc5B1 LEU 307 HD23 -0.00 0.01 -0.18 -0.04 0.89 0.68 1mc5B1 VAL 308 H -0.10 0.54 0.02 -0.55 8.24 8.15 1mc5B1 VAL 308 HA -0.07 0.06 0.41 -0.75 4.13 3.78 1mc5B1 VAL 308 HB -0.12 -0.02 0.14 -0.04 2.12 2.08 1mc5B1 VAL 308 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 1mc5B1 VAL 308 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 1mc5B1 THR 309 H -0.38 0.45 -0.34 -0.55 8.28 7.46 1mc5B1 THR 309 HA -0.25 0.11 0.58 -0.75 4.39 4.08 1mc5B1 THR 309 HB -0.38 -0.07 0.24 -0.04 4.32 4.07 1mc5B1 THR 309 HG23 -1.00 -0.03 0.04 -0.04 1.22 0.19 1mc5B1 GLY 310 H -0.14 0.43 -0.85 -0.55 8.43 7.33 1mc5B1 GLY 310 HA2 -0.06 0.07 0.25 -0.51 4.01 3.77 1mc5B1 GLY 310 HA3 -0.09 -0.05 0.77 -0.51 4.01 4.13 1mc5B1 ARG 311 H -0.17 0.26 -0.04 -0.55 8.46 7.95 1mc5B1 ARG 311 HA -0.14 0.35 0.58 -0.75 4.34 4.38 1mc5B1 ARG 311 HB2 -0.22 0.19 -0.04 -0.04 1.90 1.79 1mc5B1 ARG 311 HB3 -0.25 -0.09 -0.17 -0.04 1.80 1.24 1mc5B1 ARG 311 HG2 -0.24 0.03 -0.19 -0.04 1.67 1.24 1mc5B1 ARG 311 HG3 -0.24 -0.11 -0.18 -0.04 1.67 1.10 1mc5B1 ARG 311 HD2 -0.28 -0.15 -0.18 -0.04 3.22 2.57 1mc5B1 ARG 311 HD3 -0.25 0.27 -0.18 -0.04 3.22 3.03 1mc5B1 THR 312 H -0.10 0.61 0.30 -0.55 8.28 8.54 1mc5B1 THR 312 HA 0.01 0.12 0.96 -0.75 4.39 4.73 1mc5B1 THR 312 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1mc5B1 THR 312 HG23 0.06 -0.03 -0.19 -0.04 1.22 1.02 1mc5B1 TRP 313 H 0.19 0.17 0.13 -0.55 7.97 7.92 1mc5B1 TRP 313 HA -0.05 0.20 1.03 -0.75 4.62 5.05 1mc5B1 TRP 313 HB2 -0.03 -0.03 0.01 -0.04 3.23 3.14 1mc5B1 TRP 313 HB3 -0.03 -0.02 0.02 -0.04 3.23 3.16 1mc5B1 TRP 313 HD1 -0.05 0.23 0.16 -0.04 7.22 7.52 1mc5B1 TRP 313 HE1 -0.06 -0.08 -0.12 -0.04 10.20 9.90 1mc5B1 TRP 313 HE3 -0.03 0.03 -0.13 -0.04 7.59 7.41 1mc5B1 TRP 313 HZ2 -0.06 -0.09 -0.40 -0.04 7.44 6.84 1mc5B1 TRP 313 HZ3 -0.03 -0.05 -0.29 -0.04 7.13 6.73 1mc5B1 TRP 313 HH2 -0.04 -0.02 -0.12 -0.04 7.19 6.97 1mc5B1 LYS 314 H 0.33 0.78 0.42 -0.55 8.42 9.40 1mc5B1 LYS 314 HA 0.07 0.18 0.95 -0.75 4.32 4.76 1mc5B1 LYS 314 HB2 0.08 0.02 -0.07 -0.04 1.87 1.86 1mc5B1 LYS 314 HB3 0.05 -0.00 0.12 -0.04 1.79 1.92 1mc5B1 LYS 314 HG2 0.06 0.02 -0.06 -0.04 1.46 1.43 1mc5B1 LYS 314 HG3 0.08 -0.06 -0.42 -0.04 1.46 1.02 1mc5B1 LYS 314 HD2 0.06 -0.01 -0.14 -0.04 1.69 1.56 1mc5B1 LYS 314 HD3 0.04 0.04 -0.04 -0.04 1.68 1.67 1mc5B1 LYS 314 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1mc5B1 LYS 314 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.89 1mc5B1 GLY 315 H 0.02 0.36 0.26 -0.55 8.43 8.53 1mc5B1 GLY 315 HA2 0.02 0.06 0.84 -0.51 4.01 4.42 1mc5B1 GLY 315 HA3 -0.02 0.01 0.36 -0.51 4.01 3.84 1mc5B1 THR 316 H 0.03 0.48 0.30 -0.55 8.28 8.54 1mc5B1 THR 316 HA 0.01 0.18 0.67 -0.75 4.39 4.50 1mc5B1 THR 316 HB 0.03 0.13 -0.29 -0.04 4.32 4.15 1mc5B1 THR 316 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 1mc5B1 ALA 317 H 0.03 0.28 0.08 -0.55 8.40 8.25 1mc5B1 ALA 317 HA 0.12 0.16 0.86 -0.75 4.34 4.73 1mc5B1 ALA 317 HB3 0.08 0.03 -0.00 -0.04 1.41 1.48 1mc5B1 PHE 318 H 0.29 0.19 0.08 -0.55 8.34 8.35 1mc5B1 PHE 318 HA 0.17 0.02 0.28 -0.75 4.62 4.34 1mc5B1 PHE 318 HB2 -0.02 -0.03 -0.06 -0.04 3.15 3.00 1mc5B1 PHE 318 HB3 0.03 0.16 -0.02 -0.04 3.06 3.19 1mc5B1 PHE 318 HD2 0.12 0.02 0.05 -0.04 7.28 7.43 1mc5B1 PHE 318 HE2 0.02 -0.04 -0.25 -0.04 7.38 7.07 1mc5B1 PHE 318 HZ -0.08 0.16 0.00 -0.04 7.32 7.36 1mc5B1 GLY 319 H 0.06 0.05 -0.33 -0.55 8.43 7.67 1mc5B1 GLY 319 HA2 -0.12 0.06 0.09 -0.51 4.01 3.53 1mc5B1 GLY 319 HA3 -0.15 0.15 0.29 -0.51 4.01 3.78 1mc5B1 GLY 320 H -0.03 0.46 -0.59 -0.55 8.43 7.72 1mc5B1 GLY 320 HA2 -0.05 -0.06 0.21 -0.51 4.01 3.60 1mc5B1 GLY 320 HA3 -0.22 0.08 0.24 -0.51 4.01 3.59 1mc5B1 TRP 321 H 0.01 0.41 -0.32 -0.55 7.97 7.52 1mc5B1 TRP 321 HA -0.02 0.17 0.56 -0.75 4.62 4.58 1mc5B1 TRP 321 HB2 -0.14 -0.02 -0.04 -0.04 3.23 2.99 1mc5B1 TRP 321 HB3 -0.03 -0.07 -0.19 -0.04 3.23 2.90 1mc5B1 TRP 321 HD1 -0.66 0.11 -0.20 -0.04 7.22 6.43 1mc5B1 TRP 321 HE1 -0.15 0.23 0.12 -0.04 10.20 10.36 1mc5B1 TRP 321 HE3 -0.02 -0.04 -0.04 -0.04 7.59 7.44 1mc5B1 TRP 321 HZ2 -0.19 -0.06 -0.17 -0.04 7.44 6.98 1mc5B1 TRP 321 HZ3 -0.01 0.03 -0.07 -0.04 7.13 7.03 1mc5B1 TRP 321 HH2 -0.08 0.04 -0.11 -0.04 7.19 7.00 1mc5B1 LYS 322 H 0.26 0.23 0.10 -0.55 8.42 8.45 1mc5B1 LYS 322 HA 0.13 0.11 0.66 -0.75 4.32 4.47 1mc5B1 LYS 322 HB2 0.13 -0.01 0.23 -0.04 1.87 2.18 1mc5B1 LYS 322 HB3 0.09 -0.09 0.13 -0.04 1.79 1.87 1mc5B1 LYS 322 HG2 0.08 -0.04 0.11 -0.04 1.46 1.57 1mc5B1 LYS 322 HG3 0.08 0.10 -0.01 -0.04 1.46 1.60 1mc5B1 LYS 322 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1mc5B1 LYS 322 HD3 0.06 -0.08 0.06 -0.04 1.68 1.68 1mc5B1 LYS 322 HE2 0.04 0.11 0.04 -0.04 2.99 3.14 1mc5B1 LYS 322 HE3 0.04 -0.07 -0.05 -0.04 2.99 2.87 1mc5B1 SER 323 H 0.16 0.36 0.09 -0.55 8.46 8.53 1mc5B1 SER 323 HA 0.24 -0.02 0.22 -0.75 4.49 4.18 1mc5B1 SER 323 HB2 -0.02 0.00 -0.09 -0.04 3.95 3.80 1mc5B1 SER 323 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1mc5B1 VAL 324 H 0.04 0.09 -0.13 -0.55 8.24 7.68 1mc5B1 VAL 324 HA 0.01 0.10 0.37 -0.75 4.13 3.86 1mc5B1 VAL 324 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 1mc5B1 VAL 324 HG13 0.01 0.03 0.02 -0.04 0.97 1.00 1mc5B1 VAL 324 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1mc5B1 GLU 325 H 0.05 0.07 -0.18 -0.55 8.60 8.00 1mc5B1 GLU 325 HA 0.03 0.08 0.48 -0.75 4.29 4.12 1mc5B1 GLU 325 HB2 0.08 0.05 0.15 -0.04 2.09 2.34 1mc5B1 GLU 325 HB3 0.06 0.02 -0.02 -0.04 1.99 2.00 1mc5B1 GLU 325 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 1mc5B1 GLU 325 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 1mc5B1 SER 326 H 0.08 0.61 -0.00 -0.55 8.46 8.60 1mc5B1 SER 326 HA -0.02 0.06 0.48 -0.75 4.49 4.25 1mc5B1 SER 326 HB2 0.09 0.01 -0.16 -0.04 3.95 3.86 1mc5B1 SER 326 HB3 -0.28 -0.03 -0.10 -0.04 3.93 3.48 1mc5B1 VAL 327 H -0.03 0.58 -0.01 -0.55 8.24 8.23 1mc5B1 VAL 327 HA -0.21 -0.06 0.30 -0.75 4.13 3.41 1mc5B1 VAL 327 HB -0.01 0.15 0.02 -0.04 2.12 2.24 1mc5B1 VAL 327 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 1mc5B1 VAL 327 HG23 0.08 0.01 0.01 -0.04 0.95 1.00 1mc5B1 PRO 328 HA -0.03 -0.05 0.42 -0.51 4.44 4.27 1mc5B1 PRO 328 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1mc5B1 PRO 328 HB3 -0.01 0.12 0.19 -0.04 2.02 2.28 1mc5B1 PRO 328 HG2 -0.01 0.12 0.14 -0.04 2.03 2.25 1mc5B1 PRO 328 HG3 -0.01 -0.05 -0.05 -0.04 2.03 1.88 1mc5B1 PRO 328 HD2 -0.02 0.32 -0.57 -0.04 3.68 3.36 1mc5B1 PRO 328 HD3 -0.02 0.09 -0.11 -0.04 3.65 3.57 1mc5B1 LYS 329 H -0.07 0.41 -0.25 -0.55 8.42 7.96 1mc5B1 LYS 329 HA -0.03 0.01 0.45 -0.75 4.32 3.99 1mc5B1 LYS 329 HB2 -0.10 0.19 0.19 -0.04 1.87 2.11 1mc5B1 LYS 329 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 1mc5B1 LYS 329 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 1mc5B1 LYS 329 HG3 -0.01 0.24 0.13 -0.04 1.46 1.78 1mc5B1 LYS 329 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1mc5B1 LYS 329 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1mc5B1 LYS 329 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1mc5B1 LYS 329 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 1mc5B1 LEU 330 H -0.21 0.64 -0.06 -0.55 8.37 8.19 1mc5B1 LEU 330 HA -0.19 0.03 0.35 -0.75 4.35 3.79 1mc5B1 LEU 330 HB2 -0.29 0.12 0.08 -0.04 1.64 1.50 1mc5B1 LEU 330 HB3 -0.30 -0.09 -0.06 -0.04 1.64 1.15 1mc5B1 LEU 330 HG -0.75 0.15 -0.13 -0.04 1.64 0.86 1mc5B1 LEU 330 HD13 -1.13 -0.02 -0.11 -0.04 0.93 -0.38 1mc5B1 LEU 330 HD23 -0.60 -0.00 -0.09 -0.04 0.89 0.16 1mc5B1 VAL 331 H -0.08 0.56 -0.32 -0.55 8.24 7.84 1mc5B1 VAL 331 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 1mc5B1 VAL 331 HB -0.01 0.23 0.20 -0.04 2.12 2.49 1mc5B1 VAL 331 HG13 0.06 -0.04 -0.04 -0.04 0.97 0.90 1mc5B1 VAL 331 HG23 -0.05 0.08 -0.01 -0.04 0.95 0.92 1mc5B1 SER 332 H -0.02 0.48 -0.17 -0.55 8.46 8.20 1mc5B1 SER 332 HA -0.00 -0.02 0.45 -0.75 4.49 4.17 1mc5B1 SER 332 HB2 -0.01 0.18 0.17 -0.04 3.95 4.25 1mc5B1 SER 332 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 1mc5B1 GLU 333 H -0.03 0.55 -0.16 -0.55 8.60 8.41 1mc5B1 GLU 333 HA -0.01 0.07 0.43 -0.75 4.29 4.02 1mc5B1 GLU 333 HB2 -0.06 0.11 0.04 -0.04 2.09 2.14 1mc5B1 GLU 333 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.83 1mc5B1 GLU 333 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1mc5B1 GLU 333 HG3 -0.02 0.17 -0.05 -0.04 2.34 2.39 1mc5B1 TYR 334 H 0.08 0.35 -0.49 -0.55 8.29 7.69 1mc5B1 TYR 334 HA -0.06 0.13 0.43 -0.75 4.56 4.31 1mc5B1 TYR 334 HB2 -0.08 -0.04 -0.03 -0.04 3.06 2.88 1mc5B1 TYR 334 HB3 -0.06 0.25 0.21 -0.04 2.98 3.34 1mc5B1 TYR 334 HD2 -0.02 0.09 -0.05 -0.04 7.15 7.12 1mc5B1 TYR 334 HE2 -0.00 -0.12 0.03 -0.04 6.85 6.71 1mc5B1 MET 335 H -0.02 0.50 -0.00 -0.55 8.47 8.40 1mc5B1 MET 335 HA -0.39 0.01 0.44 -0.75 4.52 3.82 1mc5B1 MET 335 HB2 -0.05 0.11 0.16 -0.04 2.15 2.32 1mc5B1 MET 335 HB3 -0.08 -0.03 0.05 -0.04 2.03 1.93 1mc5B1 MET 335 HG2 0.06 0.31 0.07 -0.04 2.63 3.03 1mc5B1 MET 335 HG3 0.00 -0.10 -0.03 -0.04 2.56 2.40 1mc5B1 MET 335 HE3 0.01 0.02 -0.27 -0.04 2.10 1.82 1mc5B1 SER 336 H -0.07 0.42 -0.36 -0.55 8.46 7.90 1mc5B1 SER 336 HA -0.06 0.08 0.52 -0.75 4.49 4.26 1mc5B1 SER 336 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 1mc5B1 SER 336 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1mc5B1 LYS 337 H -0.15 0.35 -0.68 -0.55 8.42 7.39 1mc5B1 LYS 337 HA -0.09 0.06 0.31 -0.75 4.32 3.84 1mc5B1 LYS 337 HB2 -0.06 0.27 -0.11 -0.04 1.87 1.93 1mc5B1 LYS 337 HB3 -0.04 -0.05 0.21 -0.04 1.79 1.86 1mc5B1 LYS 337 HG2 -0.06 -0.06 -0.01 -0.04 1.46 1.28 1mc5B1 LYS 337 HG3 -0.09 -0.06 0.04 -0.04 1.46 1.31 1mc5B1 LYS 337 HD2 -0.17 0.14 -0.18 -0.04 1.69 1.43 1mc5B1 LYS 337 HD3 -0.09 0.01 -0.17 -0.04 1.68 1.39 1mc5B1 LYS 337 HE2 -0.15 -0.07 0.02 -0.04 2.99 2.75 1mc5B1 LYS 337 HE3 -0.12 -0.00 0.01 -0.04 2.99 2.84 1mc5B1 LYS 338 H -0.03 0.39 -0.19 -0.55 8.42 8.03 1mc5B1 LYS 338 HA 0.00 0.11 0.49 -0.75 4.32 4.16 1mc5B1 LYS 338 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1mc5B1 LYS 338 HB3 -0.00 -0.09 0.08 -0.04 1.79 1.74 1mc5B1 LYS 338 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1mc5B1 LYS 338 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1mc5B1 LYS 338 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1mc5B1 LYS 338 HD3 0.07 -0.07 -0.05 -0.04 1.68 1.58 1mc5B1 LYS 338 HE2 0.17 -0.02 -0.06 -0.04 2.99 3.04 1mc5B1 LYS 338 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 1mc5B1 ILE 339 H -0.01 0.27 -0.17 -0.55 8.25 7.79 1mc5B1 ILE 339 HA -0.02 0.27 0.79 -0.75 4.18 4.46 1mc5B1 ILE 339 HB -0.21 -0.03 -0.01 -0.04 1.89 1.60 1mc5B1 ILE 339 HG12 -0.03 -0.07 -0.53 -0.04 1.49 0.81 1mc5B1 ILE 339 HG13 0.06 -0.05 -0.51 -0.04 1.21 0.67 1mc5B1 ILE 339 HG23 -0.40 0.01 -0.26 -0.04 0.93 0.23 1mc5B1 ILE 339 HD13 -0.21 0.02 -0.14 -0.04 0.88 0.51 1mc5B1 LYS 340 H 0.14 0.18 0.07 -0.55 8.42 8.26 1mc5B1 LYS 340 HA 0.19 0.18 0.81 -0.75 4.32 4.74 1mc5B1 LYS 340 HB2 0.34 0.04 0.00 -0.04 1.87 2.21 1mc5B1 LYS 340 HB3 0.15 -0.18 -0.08 -0.04 1.79 1.63 1mc5B1 LYS 340 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1mc5B1 LYS 340 HG3 0.02 0.10 -0.16 -0.04 1.46 1.39 1mc5B1 LYS 340 HD2 -0.32 0.03 -0.06 -0.04 1.69 1.29 1mc5B1 LYS 340 HD3 -0.44 -0.11 -0.08 -0.04 1.68 1.01 1mc5B1 LYS 340 HE2 -0.18 -0.05 -0.05 -0.04 2.99 2.66 1mc5B1 LYS 340 HE3 -0.11 0.08 -0.06 -0.04 2.99 2.86 1mc5B1 VAL 341 H 0.27 0.03 0.12 -0.55 8.24 8.11 1mc5B1 VAL 341 HA 0.22 0.18 0.68 -0.75 4.13 4.46 1mc5B1 VAL 341 HB -0.42 -0.02 0.00 -0.04 2.12 1.64 1mc5B1 VAL 341 HG13 -0.27 -0.03 -0.36 -0.04 0.97 0.27 1mc5B1 VAL 341 HG23 -0.33 0.03 -0.35 -0.04 0.95 0.26 1mc5B1 ASP 342 H 0.21 0.19 0.14 -0.55 8.40 8.40 1mc5B1 ASP 342 HA 0.08 0.07 0.37 -0.75 4.63 4.40 1mc5B1 ASP 342 HB2 0.10 0.01 0.11 -0.04 2.71 2.89 1mc5B1 ASP 342 HB3 0.06 0.09 0.02 -0.04 2.70 2.83 1mc5B1 GLU 343 H 0.10 -0.01 -0.36 -0.55 8.60 7.80 1mc5B1 GLU 343 HA -0.02 0.14 0.31 -0.75 4.29 3.96 1mc5B1 GLU 343 HB2 -0.13 -0.05 -0.13 -0.04 2.09 1.74 1mc5B1 GLU 343 HB3 -0.31 0.06 -0.04 -0.04 1.99 1.66 1mc5B1 GLU 343 HG2 -0.35 0.11 -0.05 -0.04 2.34 2.02 1mc5B1 GLU 343 HG3 -0.14 0.04 -0.02 -0.04 2.34 2.17 1mc5B1 PHE 344 H 0.36 0.58 -0.47 -0.55 8.34 8.25 1mc5B1 PHE 344 HA 0.12 0.09 0.51 -0.75 4.62 4.59 1mc5B1 PHE 344 HB2 0.02 0.17 0.00 -0.04 3.15 3.31 1mc5B1 PHE 344 HB3 0.01 -0.16 -0.01 -0.04 3.06 2.87 1mc5B1 PHE 344 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.10 1mc5B1 PHE 344 HE2 -0.04 0.15 -0.14 -0.04 7.38 7.30 1mc5B1 PHE 344 HZ -0.11 0.05 -0.16 -0.04 7.32 7.06 1mc5B1 VAL 345 H 0.12 0.50 -0.16 -0.55 8.24 8.16 1mc5B1 VAL 345 HA 0.06 0.05 0.70 -0.75 4.13 4.19 1mc5B1 VAL 345 HB 0.03 0.12 0.19 -0.04 2.12 2.43 1mc5B1 VAL 345 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.82 1mc5B1 VAL 345 HG23 0.05 -0.01 0.02 -0.04 0.95 0.97 1mc5B1 THR 346 H -0.01 0.46 0.47 -0.55 8.28 8.64 1mc5B1 THR 346 HA -0.16 0.26 0.92 -0.75 4.39 4.66 1mc5B1 THR 346 HB -0.41 0.09 0.12 -0.04 4.32 4.08 1mc5B1 THR 346 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 1mc5B1 HIS 347 H -0.00 0.25 0.31 -0.55 8.41 8.42 1mc5B1 HIS 347 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1mc5B1 HIS 347 HB2 -0.00 -0.14 -0.03 -0.04 3.26 3.05 1mc5B1 HIS 347 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 1mc5B1 HIS 347 HD2 0.01 -0.18 -0.18 -0.04 6.97 6.57 1mc5B1 HIS 347 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 1mc5B1 ASN 348 H 0.10 0.27 0.18 -0.55 8.53 8.53 1mc5B1 ASN 348 HA 0.04 0.32 1.06 -0.75 4.76 5.42 1mc5B1 ASN 348 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 1mc5B1 ASN 348 HB3 0.02 0.01 0.02 -0.04 2.79 2.81 1mc5B1 ASN 348 HD21 0.01 0.05 -0.14 -0.04 7.03 6.92 1mc5B1 ASN 348 HD22 0.02 0.00 -0.12 -0.04 7.74 7.61 1mc5B1 LEU 349 H 0.02 0.64 0.35 -0.55 8.37 8.84 1mc5B1 LEU 349 HA 0.01 0.16 0.90 -0.75 4.35 4.67 1mc5B1 LEU 349 HB2 -0.01 -0.01 -0.15 -0.04 1.64 1.42 1mc5B1 LEU 349 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.53 1mc5B1 LEU 349 HG 0.00 -0.06 -0.54 -0.04 1.64 1.00 1mc5B1 LEU 349 HD13 -0.06 0.03 -0.24 -0.04 0.93 0.62 1mc5B1 LEU 349 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 1mc5B1 SER 350 H 0.01 0.09 0.16 -0.55 8.46 8.18 1mc5B1 SER 350 HA 0.05 0.25 0.68 -0.75 4.49 4.72 1mc5B1 SER 350 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1mc5B1 SER 350 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 1mc5B1 PHE 351 H 0.18 0.35 0.22 -0.55 8.34 8.54 1mc5B1 PHE 351 HA -0.06 0.06 0.23 -0.75 4.62 4.09 1mc5B1 PHE 351 HB2 -0.03 0.29 0.18 -0.04 3.15 3.56 1mc5B1 PHE 351 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 1mc5B1 PHE 351 HD2 -0.04 -0.00 -0.11 -0.04 7.28 7.09 1mc5B1 PHE 351 HE2 -0.04 -0.04 -0.26 -0.04 7.38 7.00 1mc5B1 PHE 351 HZ 0.00 0.11 -0.11 -0.04 7.32 7.28 1mc5B1 ASP 352 H 0.04 0.10 -0.17 -0.55 8.40 7.83 1mc5B1 ASP 352 HA -0.18 0.12 0.45 -0.75 4.63 4.27 1mc5B1 ASP 352 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 1mc5B1 ASP 352 HB3 -0.04 0.05 0.03 -0.04 2.70 2.69 1mc5B1 GLU 353 H -0.03 0.20 -0.33 -0.55 8.60 7.90 1mc5B1 GLU 353 HA -0.05 0.15 0.58 -0.75 4.29 4.22 1mc5B1 GLU 353 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 1mc5B1 GLU 353 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.06 1mc5B1 GLU 353 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 1mc5B1 GLU 353 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.23 1mc5B1 ILE 354 H -0.14 0.42 -0.77 -0.55 8.25 7.20 1mc5B1 ILE 354 HA -0.12 0.02 0.18 -0.75 4.18 3.50 1mc5B1 ILE 354 HB -0.26 0.30 0.09 -0.04 1.89 1.98 1mc5B1 ILE 354 HG12 -0.31 -0.10 -0.14 -0.04 1.49 0.90 1mc5B1 ILE 354 HG13 -0.28 -0.03 -0.03 -0.04 1.21 0.84 1mc5B1 ILE 354 HG23 -0.25 -0.00 -0.13 -0.04 0.93 0.51 1mc5B1 ILE 354 HD13 -0.66 0.00 -0.09 -0.04 0.88 0.09 1mc5B1 ASN 355 H -0.06 0.24 -0.37 -0.55 8.53 7.79 1mc5B1 ASN 355 HA 0.20 0.03 0.44 -0.75 4.76 4.67 1mc5B1 ASN 355 HB2 -0.02 0.07 0.06 -0.04 2.88 2.94 1mc5B1 ASN 355 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 1mc5B1 ASN 355 HD21 -0.06 0.54 0.11 -0.04 7.03 7.58 1mc5B1 ASN 355 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1mc5B1 LYS 356 H -0.03 0.61 -0.20 -0.55 8.42 8.24 1mc5B1 LYS 356 HA -0.02 0.04 0.39 -0.75 4.32 3.98 1mc5B1 LYS 356 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 1mc5B1 LYS 356 HB3 -0.05 0.12 0.03 -0.04 1.79 1.84 1mc5B1 LYS 356 HG2 -0.09 -0.06 -0.09 -0.04 1.46 1.18 1mc5B1 LYS 356 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.41 1mc5B1 LYS 356 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1mc5B1 LYS 356 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.56 1mc5B1 LYS 356 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 1mc5B1 LYS 356 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.88 1mc5B1 ALA 357 H -0.09 0.44 -0.42 -0.55 8.40 7.77 1mc5B1 ALA 357 HA -0.11 0.02 0.31 -0.75 4.34 3.81 1mc5B1 ALA 357 HB3 -0.29 0.02 0.03 -0.04 1.41 1.13 1mc5B1 PHE 358 H -0.04 0.32 -0.22 -0.55 8.34 7.85 1mc5B1 PHE 358 HA 0.07 -0.02 0.37 -0.75 4.62 4.28 1mc5B1 PHE 358 HB2 -0.06 0.22 0.13 -0.04 3.15 3.40 1mc5B1 PHE 358 HB3 -0.05 0.01 -0.02 -0.04 3.06 2.95 1mc5B1 PHE 358 HD2 0.04 0.02 0.03 -0.04 7.28 7.33 1mc5B1 PHE 358 HE2 0.03 -0.06 -0.14 -0.04 7.38 7.16 1mc5B1 PHE 358 HZ 0.25 -0.05 -0.11 -0.04 7.32 7.37 1mc5B1 GLU 359 H 0.06 0.31 -0.25 -0.55 8.60 8.17 1mc5B1 GLU 359 HA -0.05 0.05 0.40 -0.75 4.29 3.93 1mc5B1 GLU 359 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 1mc5B1 GLU 359 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 1mc5B1 GLU 359 HG2 -0.05 0.01 0.00 -0.04 2.34 2.26 1mc5B1 GLU 359 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1mc5B1 LEU 360 H -0.03 0.62 -0.15 -0.55 8.37 8.27 1mc5B1 LEU 360 HA -0.02 0.04 0.35 -0.75 4.35 3.97 1mc5B1 LEU 360 HB2 -0.06 0.07 0.00 -0.04 1.64 1.61 1mc5B1 LEU 360 HB3 -0.11 -0.01 -0.12 -0.04 1.64 1.36 1mc5B1 LEU 360 HG -0.13 0.22 0.01 -0.04 1.64 1.70 1mc5B1 LEU 360 HD13 -0.38 -0.02 -0.13 -0.04 0.93 0.35 1mc5B1 LEU 360 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 1mc5B1 MET 361 H 0.08 0.39 -0.44 -0.55 8.47 7.95 1mc5B1 MET 361 HA 0.07 0.01 0.33 -0.75 4.52 4.18 1mc5B1 MET 361 HB2 0.02 0.14 0.09 -0.04 2.15 2.36 1mc5B1 MET 361 HB3 0.32 0.15 0.06 -0.04 2.03 2.52 1mc5B1 MET 361 HG2 -0.14 -0.01 -0.05 -0.04 2.63 2.39 1mc5B1 MET 361 HG3 -0.26 -0.01 -0.05 -0.04 2.56 2.20 1mc5B1 MET 361 HE3 -0.18 0.03 -0.28 -0.04 2.10 1.63 1mc5B1 HIS 362 H 0.41 0.44 -0.14 -0.55 8.41 8.58 1mc5B1 HIS 362 HA 0.13 0.03 0.49 -0.75 4.63 4.53 1mc5B1 HIS 362 HB2 0.07 0.12 0.11 -0.04 3.26 3.52 1mc5B1 HIS 362 HB3 0.07 -0.02 0.04 -0.04 3.20 3.25 1mc5B1 HIS 362 HD2 0.07 0.01 -0.00 -0.04 6.97 7.00 1mc5B1 HIS 362 HE1 0.24 -0.10 -0.02 -0.04 7.75 7.82 1mc5B1 SER 363 H 0.14 0.30 -0.42 -0.55 8.46 7.93 1mc5B1 SER 363 HA 0.08 0.07 0.42 -0.75 4.49 4.31 1mc5B1 SER 363 HB2 0.05 0.05 0.09 -0.04 3.95 4.10 1mc5B1 SER 363 HB3 0.04 -0.03 0.09 -0.04 3.93 3.99 1mc5B1 GLY 364 H 0.11 0.32 -0.56 -0.55 8.43 7.76 1mc5B1 GLY 364 HA2 0.10 0.04 0.33 -0.51 4.01 3.97 1mc5B1 GLY 364 HA3 0.06 0.05 0.45 -0.51 4.01 4.07 1mc5B1 LYS 365 H 0.08 0.12 -0.59 -0.55 8.42 7.48 1mc5B1 LYS 365 HA 0.08 0.12 0.56 -0.75 4.32 4.32 1mc5B1 LYS 365 HB2 0.08 -0.01 0.06 -0.04 1.87 1.96 1mc5B1 LYS 365 HB3 0.11 -0.01 0.15 -0.04 1.79 2.00 1mc5B1 LYS 365 HG2 0.05 0.12 -0.15 -0.04 1.46 1.44 1mc5B1 LYS 365 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.43 1mc5B1 LYS 365 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1mc5B1 LYS 365 HD3 0.04 0.02 -0.14 -0.04 1.68 1.56 1mc5B1 LYS 365 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.90 1mc5B1 LYS 365 HE3 0.03 0.13 -0.01 -0.04 2.99 3.09 1mc5B1 SER 366 H 0.10 0.24 -0.69 -0.55 8.46 7.57 1mc5B1 SER 366 HA 0.14 0.12 0.59 -0.75 4.49 4.59 1mc5B1 SER 366 HB2 0.19 0.12 -0.54 -0.04 3.95 3.67 1mc5B1 SER 366 HB3 0.10 0.00 -0.40 -0.04 3.93 3.59 1mc5B1 ILE 367 H 0.06 0.11 0.10 -0.55 8.25 7.98 1mc5B1 ILE 367 HA 0.09 0.05 0.87 -0.75 4.18 4.43 1mc5B1 ILE 367 HB 0.08 0.13 0.23 -0.04 1.89 2.29 1mc5B1 ILE 367 HG12 0.04 -0.03 -0.13 -0.04 1.49 1.33 1mc5B1 ILE 367 HG13 0.04 0.12 -0.04 -0.04 1.21 1.29 1mc5B1 ILE 367 HG23 0.15 -0.04 -0.06 -0.04 0.93 0.94 1mc5B1 ILE 367 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 1mc5B1 ARG 368 H 0.07 0.21 0.31 -0.55 8.46 8.50 1mc5B1 ARG 368 HA 0.03 0.12 0.75 -0.75 4.34 4.49 1mc5B1 ARG 368 HB2 0.11 0.29 -0.00 -0.04 1.90 2.25 1mc5B1 ARG 368 HB3 0.04 -0.01 -0.10 -0.04 1.80 1.69 1mc5B1 ARG 368 HG2 0.07 0.04 -0.19 -0.04 1.67 1.54 1mc5B1 ARG 368 HG3 0.02 -0.06 -0.05 -0.04 1.67 1.54 1mc5B1 ARG 368 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1mc5B1 ARG 368 HD3 -0.00 0.16 0.28 -0.04 3.22 3.61 1mc5B1 THR 369 H 0.00 0.19 0.20 -0.55 8.28 8.13 1mc5B1 THR 369 HA 0.07 0.29 1.09 -0.75 4.39 5.09 1mc5B1 THR 369 HB -0.04 -0.09 0.13 -0.04 4.32 4.27 1mc5B1 THR 369 HG23 0.02 0.00 -0.33 -0.04 1.22 0.87 1mc5B1 VAL 370 H 0.03 0.61 0.36 -0.55 8.24 8.69 1mc5B1 VAL 370 HA 0.01 0.10 0.82 -0.75 4.13 4.30 1mc5B1 VAL 370 HB 0.01 0.01 0.19 -0.04 2.12 2.29 1mc5B1 VAL 370 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 1mc5B1 VAL 370 HG23 0.00 0.03 -0.11 -0.04 0.95 0.84 1mc5B1 VAL 371 H 0.01 0.80 0.32 -0.55 8.24 8.82 1mc5B1 VAL 371 HA 0.01 0.21 0.88 -0.75 4.13 4.48 1mc5B1 VAL 371 HB 0.03 0.06 0.13 -0.04 2.12 2.31 1mc5B1 VAL 371 HG13 0.12 0.02 -0.47 -0.04 0.97 0.60 1mc5B1 VAL 371 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 1mc5B1 LYS 372 H 0.02 0.61 0.30 -0.55 8.42 8.79 1mc5B1 LYS 372 HA -0.02 0.11 0.71 -0.75 4.32 4.37 1mc5B1 LYS 372 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1mc5B1 LYS 372 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 1mc5B1 LYS 372 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.44 1mc5B1 LYS 372 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 1mc5B1 LYS 372 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1mc5B1 LYS 372 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 1mc5B1 LYS 372 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 1mc5B1 LYS 372 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1mc5B1 ILE 373 H -0.09 0.54 0.12 -0.55 8.25 8.27 1mc5B1 ILE 373 HA -0.33 0.01 0.24 -0.75 4.18 3.34 1mc5B1 ILE 373 HB -0.21 0.14 0.08 -0.04 1.89 1.85 1mc5B1 ILE 373 HG12 -0.16 -0.04 -0.50 -0.04 1.49 0.75 1mc5B1 ILE 373 HG13 -0.26 0.15 -0.30 -0.04 1.21 0.75 1mc5B1 ILE 373 HG23 -0.56 -0.01 -0.01 -0.04 0.93 0.31 1mc5B1 ILE 373 HD13 -0.45 -0.03 -0.29 -0.04 0.88 0.07