============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 10 0.900 15.016 38.476 44.257 -99.200 -91.000 TRP 23 1.040 7.842 43.316 50.199 -99.200 -91.000 TRP6 23 1.020 8.510 43.815 47.995 -99.200 -91.000 TYR 51 0.840 22.656 41.044 56.376 -99.200 -91.000 TYR 54 0.840 18.265 42.532 45.580 -99.200 -91.000 PHE 59 1.000 5.904 53.766 42.201 -99.200 -91.000 HIS 68 0.900 4.426 67.779 40.274 -99.200 -91.000 HIS 73 0.900 10.791 50.806 46.469 -99.200 -91.000 TYR 82 0.840 20.313 53.742 69.108 -99.200 -91.000 TRP 109 1.040 1.780 57.545 33.955 -99.200 -91.000 TRP6 109 1.020 2.580 56.948 36.098 -99.200 -91.000 TYR 110 0.840 4.131 50.258 31.457 -99.200 -91.000 TYR 114 0.840 18.241 47.989 41.336 -99.200 -91.000 PHE 119 1.000 22.539 51.184 52.773 -99.200 -91.000 TYR 136 0.840 -0.691 56.409 39.589 -99.200 -91.000 PHE 139 1.000 -2.039 44.529 41.228 -99.200 -91.000 TYR 146 0.840 13.767 43.142 41.501 -99.200 -91.000 PHE 147 1.000 13.085 44.617 51.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8mC1 ARG 6 HA -0.00 -0.13 0.20 -0.75 4.34 3.66 1a8mC1 ARG 6 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 1a8mC1 ARG 6 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 1a8mC1 ARG 6 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1a8mC1 ARG 6 HG3 -0.00 -0.01 0.00 -0.04 1.67 1.62 1a8mC1 ARG 6 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 1a8mC1 ARG 6 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1a8mC1 THR 7 H 0.00 0.06 0.02 -0.55 8.28 7.80 1a8mC1 THR 7 HA -0.00 0.24 0.89 -0.75 4.39 4.76 1a8mC1 THR 7 HB 0.00 0.07 0.10 -0.04 4.32 4.45 1a8mC1 THR 7 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1a8mC1 PRO 8 HA -0.00 0.00 0.45 -0.51 4.44 4.38 1a8mC1 PRO 8 HB2 -0.00 -0.05 0.04 -0.04 2.28 2.23 1a8mC1 PRO 8 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1a8mC1 PRO 8 HG2 -0.00 0.06 -0.08 -0.04 2.03 1.96 1a8mC1 PRO 8 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 1a8mC1 PRO 8 HD2 -0.00 0.16 0.23 -0.04 3.68 4.03 1a8mC1 PRO 8 HD3 -0.00 0.18 -0.20 -0.04 3.65 3.59 1a8mC1 SER 9 H -0.00 -0.01 0.09 -0.55 8.46 7.99 1a8mC1 SER 9 HA -0.00 -0.15 0.42 -0.75 4.49 4.00 1a8mC1 SER 9 HB2 -0.00 -0.02 -0.23 -0.04 3.95 3.65 1a8mC1 SER 9 HB3 -0.00 0.16 0.05 -0.04 3.93 4.10 1a8mC1 ASP 10 H -0.00 -0.05 0.04 -0.55 8.40 7.84 1a8mC1 ASP 10 HA 0.00 0.26 0.63 -0.75 4.63 4.78 1a8mC1 ASP 10 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.79 1a8mC1 ASP 10 HB3 -0.00 0.00 0.04 -0.04 2.70 2.70 1a8mC1 LYS 11 H -0.00 -0.01 0.06 -0.55 8.42 7.92 1a8mC1 LYS 11 HA -0.02 -0.02 0.42 -0.75 4.32 3.94 1a8mC1 LYS 11 HB2 -0.01 0.29 0.41 -0.04 1.87 2.51 1a8mC1 LYS 11 HB3 -0.05 -0.06 0.19 -0.04 1.79 1.83 1a8mC1 LYS 11 HG2 -0.05 -0.07 -0.06 -0.04 1.46 1.24 1a8mC1 LYS 11 HG3 -0.02 -0.17 -0.22 -0.04 1.46 1.01 1a8mC1 LYS 11 HD2 -0.02 -0.14 -0.12 -0.04 1.69 1.38 1a8mC1 LYS 11 HD3 -0.01 0.27 -0.18 -0.04 1.68 1.72 1a8mC1 LYS 11 HE2 -0.02 -0.08 -0.00 -0.04 2.99 2.84 1a8mC1 LYS 11 HE3 -0.02 0.24 0.08 -0.04 2.99 3.24 1a8mC1 PRO 12 HA 0.05 0.13 0.52 -0.51 4.44 4.63 1a8mC1 PRO 12 HB2 0.41 -0.12 0.05 -0.04 2.28 2.59 1a8mC1 PRO 12 HB3 0.15 0.04 0.04 -0.04 2.02 2.20 1a8mC1 PRO 12 HG2 0.17 0.20 0.17 -0.04 2.03 2.53 1a8mC1 PRO 12 HG3 0.07 0.20 0.21 -0.04 2.03 2.47 1a8mC1 PRO 12 HD2 -0.03 0.01 0.26 -0.04 3.68 3.88 1a8mC1 PRO 12 HD3 0.01 0.02 0.25 -0.04 3.65 3.89 1a8mC1 VAL 13 H 0.03 0.36 0.28 -0.55 8.24 8.36 1a8mC1 VAL 13 HA 0.05 0.14 0.68 -0.75 4.13 4.25 1a8mC1 VAL 13 HB 0.03 0.19 -0.13 -0.04 2.12 2.17 1a8mC1 VAL 13 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1a8mC1 VAL 13 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 1a8mC1 ALA 14 H -0.02 0.73 0.26 -0.55 8.40 8.83 1a8mC1 ALA 14 HA -0.04 0.22 0.25 -0.75 4.34 4.02 1a8mC1 ALA 14 HB3 -0.18 -0.01 0.09 -0.04 1.41 1.27 1a8mC1 HIS 15 H 0.01 0.52 0.18 -0.55 8.41 8.58 1a8mC1 HIS 15 HA -0.10 0.12 0.76 -0.75 4.63 4.66 1a8mC1 HIS 15 HB2 0.11 0.07 0.09 -0.04 3.26 3.49 1a8mC1 HIS 15 HB3 0.03 -0.07 0.22 -0.04 3.20 3.33 1a8mC1 HIS 15 HD2 0.03 0.05 0.10 -0.04 6.97 7.10 1a8mC1 HIS 15 HE1 -0.40 -0.04 -0.17 -0.04 7.75 7.09 1a8mC1 VAL 16 H -0.42 0.58 0.33 -0.55 8.24 8.18 1a8mC1 VAL 16 HA -0.06 0.15 1.30 -0.75 4.13 4.76 1a8mC1 VAL 16 HB 0.07 0.06 0.11 -0.04 2.12 2.32 1a8mC1 VAL 16 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1a8mC1 VAL 16 HG23 -0.59 -0.02 0.01 -0.04 0.95 0.30 1a8mC1 VAL 17 H 0.12 0.20 0.29 -0.55 8.24 8.31 1a8mC1 VAL 17 HA 0.35 0.19 0.88 -0.75 4.13 4.79 1a8mC1 VAL 17 HB 0.16 -0.04 -0.05 -0.04 2.12 2.15 1a8mC1 VAL 17 HG13 0.19 0.05 0.01 -0.04 0.97 1.18 1a8mC1 VAL 17 HG23 0.16 -0.01 -0.06 -0.04 0.95 1.00 1a8mC1 ALA 18 H 0.29 0.50 0.25 -0.55 8.40 8.89 1a8mC1 ALA 18 HA 0.06 0.08 0.63 -0.75 4.34 4.35 1a8mC1 ALA 18 HB3 -0.49 -0.02 -0.11 -0.04 1.41 0.75 1a8mC1 ASN 19 H -0.08 0.61 0.19 -0.55 8.53 8.69 1a8mC1 ASN 19 HA -0.03 0.05 0.37 -0.75 4.76 4.39 1a8mC1 ASN 19 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 1a8mC1 ASN 19 HB3 -0.08 0.10 0.15 -0.04 2.79 2.93 1a8mC1 ASN 19 HD21 -0.12 0.28 -0.84 -0.04 7.03 6.31 1a8mC1 ASN 19 HD22 -0.14 -0.03 -0.72 -0.04 7.74 6.81 1a8mC1 PRO 20 HA -0.35 0.02 0.28 -0.51 4.44 3.88 1a8mC1 PRO 20 HB2 -0.25 0.00 0.13 -0.04 2.28 2.13 1a8mC1 PRO 20 HB3 -0.11 0.08 0.09 -0.04 2.02 2.04 1a8mC1 PRO 20 HG2 -0.12 -0.12 0.13 -0.04 2.03 1.88 1a8mC1 PRO 20 HG3 -0.06 0.10 0.11 -0.04 2.03 2.14 1a8mC1 PRO 20 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 1a8mC1 PRO 20 HD3 -0.03 0.25 0.23 -0.04 3.65 4.06 1a8mC1 GLN 21 H -0.24 0.13 0.04 -0.55 8.47 7.85 1a8mC1 GLN 21 HA -0.42 -0.04 0.32 -0.75 4.36 3.47 1a8mC1 GLN 21 HB2 -0.16 0.01 0.14 -0.04 2.15 2.10 1a8mC1 GLN 21 HB3 -0.12 0.02 0.18 -0.04 2.02 2.06 1a8mC1 GLN 21 HG2 -0.09 0.01 -0.06 -0.04 2.40 2.23 1a8mC1 GLN 21 HG3 -0.11 -0.03 0.02 -0.04 2.39 2.23 1a8mC1 GLN 21 HE21 -0.03 0.00 0.01 -0.04 6.97 6.92 1a8mC1 GLN 21 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1a8mC1 ALA 22 H -0.38 0.22 0.23 -0.55 8.40 7.92 1a8mC1 ALA 22 HA -0.06 0.05 0.49 -0.75 4.34 4.06 1a8mC1 ALA 22 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.32 1a8mC1 GLU 23 H 0.01 0.09 0.07 -0.55 8.60 8.23 1a8mC1 GLU 23 HA 0.40 -0.05 0.46 -0.75 4.29 4.35 1a8mC1 GLU 23 HB2 0.09 -0.03 0.16 -0.04 2.09 2.27 1a8mC1 GLU 23 HB3 0.05 0.02 0.13 -0.04 1.99 2.14 1a8mC1 GLU 23 HG2 0.04 0.08 -0.16 -0.04 2.34 2.26 1a8mC1 GLU 23 HG3 0.09 -0.02 0.06 -0.04 2.34 2.44 1a8mC1 GLY 24 H 0.24 0.04 0.25 -0.55 8.43 8.42 1a8mC1 GLY 24 HA2 0.00 0.14 0.44 -0.51 4.01 4.09 1a8mC1 GLY 24 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1a8mC1 GLN 25 H 0.02 -0.02 0.11 -0.55 8.47 8.03 1a8mC1 GLN 25 HA -0.02 0.18 0.90 -0.75 4.36 4.66 1a8mC1 GLN 25 HB2 -0.01 0.11 -0.25 -0.04 2.15 1.96 1a8mC1 GLN 25 HB3 -0.03 -0.01 -0.07 -0.04 2.02 1.86 1a8mC1 GLN 25 HG2 -0.04 -0.05 -0.16 -0.04 2.40 2.11 1a8mC1 GLN 25 HG3 -0.03 0.02 0.00 -0.04 2.39 2.35 1a8mC1 GLN 25 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1a8mC1 GLN 25 HE22 -0.01 0.09 0.03 -0.04 7.69 7.76 1a8mC1 LEU 26 H -0.07 0.01 0.14 -0.55 8.37 7.91 1a8mC1 LEU 26 HA -0.29 -0.01 0.32 -0.75 4.35 3.62 1a8mC1 LEU 26 HB2 -0.19 -0.09 -0.10 -0.04 1.64 1.22 1a8mC1 LEU 26 HB3 -0.19 0.25 0.23 -0.04 1.64 1.88 1a8mC1 LEU 26 HG -0.97 0.02 -0.10 -0.04 1.64 0.55 1a8mC1 LEU 26 HD13 -0.67 -0.02 -0.10 -0.04 0.93 0.10 1a8mC1 LEU 26 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 1a8mC1 GLN 27 H -0.23 0.20 0.07 -0.55 8.47 7.95 1a8mC1 GLN 27 HA -0.18 0.21 0.89 -0.75 4.36 4.52 1a8mC1 GLN 27 HB2 -0.07 0.02 -0.05 -0.04 2.15 2.02 1a8mC1 GLN 27 HB3 -0.09 -0.03 0.14 -0.04 2.02 2.00 1a8mC1 GLN 27 HG2 0.00 0.34 -0.27 -0.04 2.40 2.43 1a8mC1 GLN 27 HG3 -0.00 -0.05 -0.00 -0.04 2.39 2.30 1a8mC1 GLN 27 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1a8mC1 GLN 27 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1a8mC1 TRP 28 H -0.13 0.19 0.08 -0.55 7.97 7.57 1a8mC1 TRP 28 HA 0.04 0.05 0.42 -0.75 4.62 4.38 1a8mC1 TRP 28 HB2 0.04 -0.04 -0.05 -0.04 3.23 3.13 1a8mC1 TRP 28 HB3 0.03 0.02 -0.02 -0.04 3.23 3.22 1a8mC1 TRP 28 HD1 0.12 0.11 0.02 -0.04 7.22 7.43 1a8mC1 TRP 28 HE1 0.11 0.11 0.09 -0.04 10.20 10.47 1a8mC1 TRP 28 HE3 0.07 0.05 -0.80 -0.04 7.59 6.87 1a8mC1 TRP 28 HZ2 0.02 -0.00 -0.15 -0.04 7.44 7.27 1a8mC1 TRP 28 HZ3 0.09 0.01 -0.48 -0.04 7.13 6.71 1a8mC1 TRP 28 HH2 0.02 0.09 -0.28 -0.04 7.19 6.98 1a8mC1 LEU 29 H 0.29 0.53 0.31 -0.55 8.37 8.96 1a8mC1 LEU 29 HA 0.10 0.10 0.64 -0.75 4.35 4.44 1a8mC1 LEU 29 HB2 0.07 -0.02 -0.09 -0.04 1.64 1.57 1a8mC1 LEU 29 HB3 0.06 0.03 0.01 -0.04 1.64 1.69 1a8mC1 LEU 29 HG 0.04 0.24 -0.23 -0.04 1.64 1.65 1a8mC1 LEU 29 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1a8mC1 LEU 29 HD23 0.04 -0.01 0.16 -0.04 0.89 1.04 1a8mC1 ASN 30 H 0.05 0.23 0.21 -0.55 8.53 8.48 1a8mC1 ASN 30 HA 0.05 0.17 0.82 -0.75 4.76 5.05 1a8mC1 ASN 30 HB2 0.02 0.03 0.03 -0.04 2.88 2.92 1a8mC1 ASN 30 HB3 0.02 0.03 -0.09 -0.04 2.79 2.71 1a8mC1 ASN 30 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1a8mC1 ASN 30 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1a8mC1 ASP 31 H 0.03 0.24 0.07 -0.55 8.40 8.20 1a8mC1 ASP 31 HA 0.02 0.06 0.39 -0.75 4.63 4.35 1a8mC1 ASP 31 HB2 0.02 0.20 0.52 -0.04 2.71 3.41 1a8mC1 ASP 31 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1a8mC1 ARG 32 H 0.04 0.09 -0.60 -0.55 8.46 7.44 1a8mC1 ARG 32 HA 0.03 0.08 0.31 -0.75 4.34 4.01 1a8mC1 ARG 32 HB2 0.07 -0.02 -0.13 -0.04 1.90 1.77 1a8mC1 ARG 32 HB3 0.06 -0.04 0.05 -0.04 1.80 1.82 1a8mC1 ARG 32 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1a8mC1 ARG 32 HG3 0.04 0.04 -0.11 -0.04 1.67 1.59 1a8mC1 ARG 32 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 1a8mC1 ARG 32 HD3 0.05 0.02 -0.19 -0.04 3.22 3.06 1a8mC1 ALA 33 H 0.05 0.09 0.10 -0.55 8.40 8.09 1a8mC1 ALA 33 HA 0.04 0.03 0.29 -0.75 4.34 3.94 1a8mC1 ALA 33 HB3 0.08 0.03 -0.00 -0.04 1.41 1.47 1a8mC1 ASN 34 H 0.07 0.12 -0.23 -0.55 8.53 7.95 1a8mC1 ASN 34 HA 0.03 0.21 0.62 -0.75 4.76 4.86 1a8mC1 ASN 34 HB2 0.00 -0.03 -0.01 -0.04 2.88 2.81 1a8mC1 ASN 34 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.86 1a8mC1 ASN 34 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1a8mC1 ASN 34 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1a8mC1 ALA 35 H 0.07 0.54 -0.09 -0.55 8.40 8.37 1a8mC1 ALA 35 HA 0.20 0.30 0.85 -0.75 4.34 4.94 1a8mC1 ALA 35 HB3 0.08 -0.05 0.08 -0.04 1.41 1.48 1a8mC1 LEU 36 H 0.10 0.32 0.26 -0.55 8.37 8.51 1a8mC1 LEU 36 HA 0.03 0.26 0.97 -0.75 4.35 4.86 1a8mC1 LEU 36 HB2 0.05 -0.10 -0.22 -0.04 1.64 1.34 1a8mC1 LEU 36 HB3 0.02 0.02 -0.14 -0.04 1.64 1.50 1a8mC1 LEU 36 HG 0.03 0.04 -0.14 -0.04 1.64 1.52 1a8mC1 LEU 36 HD13 0.02 0.04 -0.20 -0.04 0.93 0.75 1a8mC1 LEU 36 HD23 0.06 -0.02 -0.24 -0.04 0.89 0.65 1a8mC1 LEU 37 H 0.01 0.50 -0.04 -0.55 8.37 8.30 1a8mC1 LEU 37 HA -0.03 0.22 0.73 -0.75 4.35 4.51 1a8mC1 LEU 37 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 1a8mC1 LEU 37 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1a8mC1 LEU 37 HG -0.05 0.26 -0.19 -0.04 1.64 1.63 1a8mC1 LEU 37 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1a8mC1 LEU 37 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 1a8mC1 ALA 38 H -0.01 0.63 0.33 -0.55 8.40 8.81 1a8mC1 ALA 38 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 1a8mC1 ALA 38 HB3 0.01 0.08 0.06 -0.04 1.41 1.51 1a8mC1 ASN 39 H 0.00 0.16 0.15 -0.55 8.53 8.30 1a8mC1 ASN 39 HA 0.01 0.03 0.34 -0.75 4.76 4.38 1a8mC1 ASN 39 HB2 0.02 0.32 0.17 -0.04 2.88 3.34 1a8mC1 ASN 39 HB3 0.02 -0.09 0.03 -0.04 2.79 2.71 1a8mC1 ASN 39 HD21 0.00 0.15 -0.10 -0.04 7.03 7.05 1a8mC1 ASN 39 HD22 0.01 -0.33 -0.21 -0.04 7.74 7.17 1a8mC1 GLY 40 H 0.00 -0.03 -0.17 -0.55 8.43 7.69 1a8mC1 GLY 40 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.66 1a8mC1 GLY 40 HA3 0.00 0.14 0.42 -0.51 4.01 4.07 1a8mC1 VAL 41 H -0.02 0.04 -0.16 -0.55 8.24 7.55 1a8mC1 VAL 41 HA -0.05 0.41 0.78 -0.75 4.13 4.51 1a8mC1 VAL 41 HB -0.05 -0.02 0.10 -0.04 2.12 2.11 1a8mC1 VAL 41 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.70 1a8mC1 VAL 41 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 1a8mC1 GLU 42 H -0.03 0.19 -0.21 -0.55 8.60 8.00 1a8mC1 GLU 42 HA -0.03 -0.02 0.31 -0.75 4.29 3.80 1a8mC1 GLU 42 HB2 -0.03 0.02 -0.04 -0.04 2.09 2.00 1a8mC1 GLU 42 HB3 -0.02 0.00 -0.09 -0.04 1.99 1.84 1a8mC1 GLU 42 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1a8mC1 GLU 42 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.19 1a8mC1 LEU 43 H -0.02 0.14 0.08 -0.55 8.37 8.02 1a8mC1 LEU 43 HA -0.06 0.25 0.92 -0.75 4.35 4.71 1a8mC1 LEU 43 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.56 1a8mC1 LEU 43 HB3 -0.00 -0.07 0.15 -0.04 1.64 1.68 1a8mC1 LEU 43 HG 0.05 -0.09 -0.36 -0.04 1.64 1.20 1a8mC1 LEU 43 HD13 -0.03 0.05 -0.57 -0.04 0.93 0.33 1a8mC1 LEU 43 HD23 0.10 -0.00 -0.22 -0.04 0.89 0.73 1a8mC1 ARG 44 H -0.01 0.46 0.04 -0.55 8.46 8.39 1a8mC1 ARG 44 HA 0.01 0.12 1.04 -0.75 4.34 4.76 1a8mC1 ARG 44 HB2 -0.00 0.07 0.00 -0.04 1.90 1.93 1a8mC1 ARG 44 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 1a8mC1 ARG 44 HG2 -0.01 -0.08 -0.32 -0.04 1.67 1.22 1a8mC1 ARG 44 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.57 1a8mC1 ARG 44 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1a8mC1 ARG 44 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1a8mC1 ASP 45 H 0.03 0.16 0.15 -0.55 8.40 8.19 1a8mC1 ASP 45 HA 0.03 0.03 0.33 -0.75 4.63 4.26 1a8mC1 ASP 45 HB2 0.02 -0.07 -0.43 -0.04 2.71 2.19 1a8mC1 ASP 45 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 1a8mC1 ASN 46 H 0.07 0.05 -0.38 -0.55 8.53 7.73 1a8mC1 ASN 46 HA 0.19 -0.04 0.19 -0.75 4.76 4.35 1a8mC1 ASN 46 HB2 0.08 -0.09 -0.30 -0.04 2.88 2.53 1a8mC1 ASN 46 HB3 0.12 0.16 0.28 -0.04 2.79 3.31 1a8mC1 ASN 46 HD21 -0.00 0.26 0.26 -0.04 7.03 7.51 1a8mC1 ASN 46 HD22 0.15 0.01 0.18 -0.04 7.74 8.04 1a8mC1 GLN 47 H 0.07 0.39 -0.41 -0.55 8.47 7.97 1a8mC1 GLN 47 HA 0.13 0.15 0.87 -0.75 4.36 4.75 1a8mC1 GLN 47 HB2 0.03 0.07 -0.02 -0.04 2.15 2.19 1a8mC1 GLN 47 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 1a8mC1 GLN 47 HG2 0.08 0.03 -0.11 -0.04 2.40 2.36 1a8mC1 GLN 47 HG3 0.10 0.08 -0.39 -0.04 2.39 2.14 1a8mC1 GLN 47 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.83 1a8mC1 GLN 47 HE22 0.06 0.03 -0.08 -0.04 7.69 7.65 1a8mC1 LEU 48 H -0.09 0.23 0.19 -0.55 8.37 8.15 1a8mC1 LEU 48 HA -0.17 0.14 0.65 -0.75 4.35 4.22 1a8mC1 LEU 48 HB2 -0.46 -0.04 0.11 -0.04 1.64 1.21 1a8mC1 LEU 48 HB3 -0.30 -0.00 -0.14 -0.04 1.64 1.16 1a8mC1 LEU 48 HG -0.38 0.03 -0.07 -0.04 1.64 1.19 1a8mC1 LEU 48 HD13 -0.34 0.02 -0.06 -0.04 0.93 0.51 1a8mC1 LEU 48 HD23 -1.27 -0.01 -0.16 -0.04 0.89 -0.59 1a8mC1 VAL 49 H -0.10 0.97 0.21 -0.55 8.24 8.77 1a8mC1 VAL 49 HA -0.08 0.17 0.84 -0.75 4.13 4.31 1a8mC1 VAL 49 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 1a8mC1 VAL 49 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.82 1a8mC1 VAL 49 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.70 1a8mC1 VAL 50 H -0.13 0.58 0.11 -0.55 8.24 8.26 1a8mC1 VAL 50 HA -0.18 0.20 0.78 -0.75 4.13 4.17 1a8mC1 VAL 50 HB -0.47 -0.02 -0.14 -0.04 2.12 1.45 1a8mC1 VAL 50 HG13 -0.16 0.02 -0.09 -0.04 0.97 0.70 1a8mC1 VAL 50 HG23 -0.39 -0.05 -0.37 -0.04 0.95 0.10 1a8mC1 PRO 51 HA -0.00 -0.01 0.88 -0.51 4.44 4.79 1a8mC1 PRO 51 HB2 0.02 -0.05 0.15 -0.04 2.28 2.36 1a8mC1 PRO 51 HB3 -0.00 0.20 0.11 -0.04 2.02 2.29 1a8mC1 PRO 51 HG2 0.07 0.03 0.21 -0.04 2.03 2.30 1a8mC1 PRO 51 HG3 0.01 -0.05 -0.38 -0.04 2.03 1.58 1a8mC1 PRO 51 HD2 0.07 0.08 0.08 -0.04 3.68 3.86 1a8mC1 PRO 51 HD3 -0.06 0.18 0.18 -0.04 3.65 3.91 1a8mC1 SER 52 H 0.02 -0.05 0.09 -0.55 8.46 7.98 1a8mC1 SER 52 HA 0.04 -0.10 0.45 -0.75 4.49 4.12 1a8mC1 SER 52 HB2 0.04 -0.06 0.17 -0.04 3.95 4.06 1a8mC1 SER 52 HB3 0.03 -0.04 -0.07 -0.04 3.93 3.81 1a8mC1 GLU 53 H 0.05 0.06 0.18 -0.55 8.60 8.34 1a8mC1 GLU 53 HA 0.13 0.06 0.20 -0.75 4.29 3.93 1a8mC1 GLU 53 HB2 0.05 0.08 0.26 -0.04 2.09 2.44 1a8mC1 GLU 53 HB3 0.04 -0.12 0.29 -0.04 1.99 2.16 1a8mC1 GLU 53 HG2 0.03 -0.10 0.17 -0.04 2.34 2.40 1a8mC1 GLU 53 HG3 0.02 0.05 -0.05 -0.04 2.34 2.32 1a8mC1 GLY 54 H 0.11 0.37 0.23 -0.55 8.43 8.60 1a8mC1 GLY 54 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 1a8mC1 GLY 54 HA3 -0.13 0.22 0.75 -0.51 4.01 4.35 1a8mC1 LEU 55 H -0.10 0.18 0.14 -0.55 8.37 8.05 1a8mC1 LEU 55 HA 0.06 0.27 0.78 -0.75 4.35 4.71 1a8mC1 LEU 55 HB2 -0.05 -0.02 0.25 -0.04 1.64 1.78 1a8mC1 LEU 55 HB3 -0.02 0.03 0.01 -0.04 1.64 1.63 1a8mC1 LEU 55 HG -0.01 0.04 -0.00 -0.04 1.64 1.62 1a8mC1 LEU 55 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1a8mC1 LEU 55 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1a8mC1 TYR 56 H 0.27 0.54 0.21 -0.55 8.29 8.76 1a8mC1 TYR 56 HA 0.03 0.20 0.92 -0.75 4.56 4.96 1a8mC1 TYR 56 HB2 0.06 -0.05 0.01 -0.04 3.06 3.04 1a8mC1 TYR 56 HB3 0.03 0.06 -0.21 -0.04 2.98 2.83 1a8mC1 TYR 56 HD2 0.01 -0.05 -0.30 -0.04 7.15 6.76 1a8mC1 TYR 56 HE2 -0.01 0.06 -0.29 -0.04 6.85 6.57 1a8mC1 LEU 57 H 0.10 0.57 0.27 -0.55 8.37 8.76 1a8mC1 LEU 57 HA 0.08 0.06 0.59 -0.75 4.35 4.33 1a8mC1 LEU 57 HB2 0.08 0.04 0.12 -0.04 1.64 1.83 1a8mC1 LEU 57 HB3 0.18 -0.03 0.08 -0.04 1.64 1.84 1a8mC1 LEU 57 HG 0.07 -0.02 -0.05 -0.04 1.64 1.60 1a8mC1 LEU 57 HD13 0.19 -0.00 -0.13 -0.04 0.93 0.95 1a8mC1 LEU 57 HD23 0.13 0.00 -0.14 -0.04 0.89 0.84 1a8mC1 ILE 58 H 0.16 0.71 0.43 -0.55 8.25 8.99 1a8mC1 ILE 58 HA 0.06 0.30 1.12 -0.75 4.18 4.91 1a8mC1 ILE 58 HB 0.34 -0.10 0.14 -0.04 1.89 2.23 1a8mC1 ILE 58 HG12 0.13 -0.00 -0.14 -0.04 1.49 1.43 1a8mC1 ILE 58 HG13 0.25 0.16 -0.35 -0.04 1.21 1.23 1a8mC1 ILE 58 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 1a8mC1 ILE 58 HD13 0.39 -0.04 -0.13 -0.04 0.88 1.06 1a8mC1 TYR 59 H -0.22 0.81 0.37 -0.55 8.29 8.70 1a8mC1 TYR 59 HA -0.04 0.28 1.00 -0.75 4.56 5.05 1a8mC1 TYR 59 HB2 -0.02 0.02 0.10 -0.04 3.06 3.11 1a8mC1 TYR 59 HB3 0.12 -0.03 -0.16 -0.04 2.98 2.86 1a8mC1 TYR 59 HD2 0.24 -0.01 -0.43 -0.04 7.15 6.91 1a8mC1 TYR 59 HE2 0.27 0.01 -0.25 -0.04 6.85 6.85 1a8mC1 SER 60 H -0.13 0.61 0.38 -0.55 8.46 8.78 1a8mC1 SER 60 HA 0.20 0.08 0.57 -0.75 4.49 4.58 1a8mC1 SER 60 HB2 -0.17 0.01 0.15 -0.04 3.95 3.90 1a8mC1 SER 60 HB3 -0.12 -0.10 -0.14 -0.04 3.93 3.53 1a8mC1 GLN 61 H -0.21 0.94 0.44 -0.55 8.47 9.09 1a8mC1 GLN 61 HA -0.12 0.31 1.18 -0.75 4.36 4.97 1a8mC1 GLN 61 HB2 -0.25 -0.08 -0.07 -0.04 2.15 1.71 1a8mC1 GLN 61 HB3 -1.05 -0.05 0.07 -0.04 2.02 0.95 1a8mC1 GLN 61 HG2 -0.09 0.14 0.11 -0.04 2.40 2.52 1a8mC1 GLN 61 HG3 0.14 -0.09 -0.03 -0.04 2.39 2.37 1a8mC1 GLN 61 HE21 0.12 -0.10 0.02 -0.04 6.97 6.97 1a8mC1 GLN 61 HE22 0.00 0.02 -0.07 -0.04 7.69 7.61 1a8mC1 VAL 62 H -0.24 0.63 0.46 -0.55 8.24 8.54 1a8mC1 VAL 62 HA -0.28 0.10 0.85 -0.75 4.13 4.05 1a8mC1 VAL 62 HB -0.82 -0.02 0.02 -0.04 2.12 1.26 1a8mC1 VAL 62 HG13 -0.57 0.00 -0.21 -0.04 0.97 0.16 1a8mC1 VAL 62 HG23 -0.64 0.00 -0.06 -0.04 0.95 0.21 1a8mC1 LEU 63 H -0.33 0.22 0.11 -0.55 8.37 7.82 1a8mC1 LEU 63 HA -0.03 0.17 0.90 -0.75 4.35 4.63 1a8mC1 LEU 63 HB2 -0.00 0.10 -0.09 -0.04 1.64 1.61 1a8mC1 LEU 63 HB3 -0.03 -0.11 0.13 -0.04 1.64 1.59 1a8mC1 LEU 63 HG 0.11 0.02 -0.31 -0.04 1.64 1.42 1a8mC1 LEU 63 HD13 0.15 0.02 -0.10 -0.04 0.93 0.96 1a8mC1 LEU 63 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 1a8mC1 PHE 64 H 0.22 0.64 0.23 -0.55 8.34 8.87 1a8mC1 PHE 64 HA -0.05 0.45 1.01 -0.75 4.62 5.28 1a8mC1 PHE 64 HB2 0.20 0.02 0.18 -0.04 3.15 3.51 1a8mC1 PHE 64 HB3 0.12 0.02 0.11 -0.04 3.06 3.27 1a8mC1 PHE 64 HD2 0.09 0.22 -0.01 -0.04 7.28 7.54 1a8mC1 PHE 64 HE2 0.05 -0.06 -0.20 -0.04 7.38 7.13 1a8mC1 PHE 64 HZ 0.05 0.09 -0.13 -0.04 7.32 7.30 1a8mC1 LYS 65 H -0.19 0.25 -0.10 -0.55 8.42 7.83 1a8mC1 LYS 65 HA -0.80 0.28 0.97 -0.75 4.32 4.02 1a8mC1 LYS 65 HB2 -0.44 -0.04 -0.08 -0.04 1.87 1.27 1a8mC1 LYS 65 HB3 -0.36 -0.04 -0.11 -0.04 1.79 1.24 1a8mC1 LYS 65 HG2 -0.59 -0.02 -0.34 -0.04 1.46 0.46 1a8mC1 LYS 65 HG3 -1.25 0.11 0.02 -0.04 1.46 0.30 1a8mC1 LYS 65 HD2 -0.30 0.02 -0.09 -0.04 1.69 1.27 1a8mC1 LYS 65 HD3 -0.25 -0.03 -0.07 -0.04 1.68 1.29 1a8mC1 LYS 65 HE2 -0.20 0.03 -0.10 -0.04 2.99 2.67 1a8mC1 LYS 65 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1a8mC1 GLY 66 H -1.56 0.65 0.28 -0.55 8.43 7.25 1a8mC1 GLY 66 HA2 -0.67 0.17 0.95 -0.51 4.01 3.96 1a8mC1 GLY 66 HA3 -2.38 0.03 0.15 -0.51 4.01 1.30 1a8mC1 GLN 67 H -0.20 0.24 0.09 -0.55 8.47 8.05 1a8mC1 GLN 67 HA -0.14 0.02 0.55 -0.75 4.36 4.03 1a8mC1 GLN 67 HB2 -0.04 0.06 0.22 -0.04 2.15 2.35 1a8mC1 GLN 67 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 1a8mC1 GLN 67 HG2 -0.09 0.03 0.01 -0.04 2.40 2.31 1a8mC1 GLN 67 HG3 -0.19 -0.03 -0.10 -0.04 2.39 2.02 1a8mC1 GLN 67 HE21 -0.03 0.07 0.08 -0.04 6.97 7.05 1a8mC1 GLN 67 HE22 -0.04 0.00 0.08 -0.04 7.69 7.70 1a8mC1 GLY 68 H 0.13 0.36 0.12 -0.55 8.43 8.48 1a8mC1 GLY 68 HA2 0.15 0.06 0.35 -0.51 4.01 4.07 1a8mC1 GLY 68 HA3 0.10 0.08 0.48 -0.51 4.01 4.17 1a8mC1 CYS 69 H 0.13 0.10 0.13 -0.55 8.50 8.31 1a8mC1 CYS 69 HA 0.19 0.20 0.67 -0.75 4.58 4.89 1a8mC1 CYS 69 HB2 -0.00 -0.05 0.17 -0.04 2.97 3.04 1a8mC1 CYS 69 HB3 -0.05 -0.01 0.03 -0.04 2.97 2.90 1a8mC1 PRO 70 HA 0.06 0.19 0.57 -0.51 4.44 4.75 1a8mC1 PRO 70 HB2 0.08 -0.10 -0.13 -0.04 2.28 2.09 1a8mC1 PRO 70 HB3 0.08 0.08 0.05 -0.04 2.02 2.18 1a8mC1 PRO 70 HG2 0.24 0.04 0.01 -0.04 2.03 2.28 1a8mC1 PRO 70 HG3 0.20 0.16 0.00 -0.04 2.03 2.35 1a8mC1 PRO 70 HD2 0.08 -0.02 0.15 -0.04 3.68 3.85 1a8mC1 PRO 70 HD3 0.24 0.24 0.26 -0.04 3.65 4.35 1a8mC1 SER 71 H 0.03 0.21 0.06 -0.55 8.46 8.21 1a8mC1 SER 71 HA -0.00 0.12 0.59 -0.75 4.49 4.45 1a8mC1 SER 71 HB2 -0.00 0.03 0.19 -0.04 3.95 4.13 1a8mC1 SER 71 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1a8mC1 THR 72 H 0.03 0.14 -0.41 -0.55 8.28 7.50 1a8mC1 THR 72 HA 0.03 0.22 0.75 -0.75 4.39 4.63 1a8mC1 THR 72 HB 0.04 0.01 -0.09 -0.04 4.32 4.24 1a8mC1 THR 72 HG23 0.02 0.02 0.08 -0.04 1.22 1.31 1a8mC1 HIS 73 H 0.05 0.06 -0.02 -0.55 8.41 7.96 1a8mC1 HIS 73 HA -0.08 -0.03 0.39 -0.75 4.63 4.15 1a8mC1 HIS 73 HB2 -0.04 -0.03 -0.18 -0.04 3.26 2.97 1a8mC1 HIS 73 HB3 -0.04 0.12 0.05 -0.04 3.20 3.29 1a8mC1 HIS 73 HD2 -0.11 0.01 0.03 -0.04 6.97 6.86 1a8mC1 HIS 73 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 1a8mC1 VAL 74 H -0.02 0.07 0.07 -0.55 8.24 7.80 1a8mC1 VAL 74 HA -0.03 0.19 0.73 -0.75 4.13 4.26 1a8mC1 VAL 74 HB -0.08 0.07 0.01 -0.04 2.12 2.09 1a8mC1 VAL 74 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.04 1a8mC1 VAL 74 HG23 -0.34 -0.03 0.15 -0.04 0.95 0.70 1a8mC1 LEU 75 H -0.13 0.24 0.23 -0.55 8.37 8.16 1a8mC1 LEU 75 HA -0.24 0.17 0.82 -0.75 4.35 4.35 1a8mC1 LEU 75 HB2 -0.14 0.00 0.09 -0.04 1.64 1.55 1a8mC1 LEU 75 HB3 -0.15 -0.04 -0.00 -0.04 1.64 1.41 1a8mC1 LEU 75 HG -0.40 0.07 -0.14 -0.04 1.64 1.13 1a8mC1 LEU 75 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.68 1a8mC1 LEU 75 HD23 -0.39 0.01 -0.11 -0.04 0.89 0.36 1a8mC1 LEU 76 H -0.19 0.45 0.22 -0.55 8.37 8.31 1a8mC1 LEU 76 HA -0.23 0.01 0.79 -0.75 4.35 4.17 1a8mC1 LEU 76 HB2 -0.52 0.09 0.10 -0.04 1.64 1.26 1a8mC1 LEU 76 HB3 -1.46 -0.02 0.03 -0.04 1.64 0.15 1a8mC1 LEU 76 HG -0.23 0.26 -0.01 -0.04 1.64 1.62 1a8mC1 LEU 76 HD13 -0.28 -0.03 -0.38 -0.04 0.93 0.20 1a8mC1 LEU 76 HD23 -0.40 -0.03 0.03 -0.04 0.89 0.46 1a8mC1 THR 77 H -0.02 0.09 0.20 -0.55 8.28 8.00 1a8mC1 THR 77 HA 0.07 0.44 1.19 -0.75 4.39 5.33 1a8mC1 THR 77 HB 0.04 0.09 0.06 -0.04 4.32 4.47 1a8mC1 THR 77 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.01 1a8mC1 HIS 78 H 0.19 0.41 0.32 -0.55 8.41 8.79 1a8mC1 HIS 78 HA 0.13 0.21 0.96 -0.75 4.63 5.18 1a8mC1 HIS 78 HB2 0.18 -0.03 -0.09 -0.04 3.26 3.27 1a8mC1 HIS 78 HB3 0.07 -0.04 -0.08 -0.04 3.20 3.11 1a8mC1 HIS 78 HD2 -0.03 0.00 -0.33 -0.04 6.97 6.57 1a8mC1 HIS 78 HE1 0.09 0.02 -0.26 -0.04 7.75 7.56 1a8mC1 THR 79 H -0.21 0.54 0.25 -0.55 8.28 8.31 1a8mC1 THR 79 HA -0.20 0.21 0.95 -0.75 4.39 4.60 1a8mC1 THR 79 HB -0.03 0.02 -0.17 -0.04 4.32 4.10 1a8mC1 THR 79 HG23 -0.08 -0.03 -0.31 -0.04 1.22 0.77 1a8mC1 ILE 80 H -0.20 0.67 0.28 -0.55 8.25 8.45 1a8mC1 ILE 80 HA -0.29 0.48 1.03 -0.75 4.18 4.64 1a8mC1 ILE 80 HB -0.18 -0.15 0.20 -0.04 1.89 1.71 1a8mC1 ILE 80 HG12 -0.61 0.09 -0.14 -0.04 1.49 0.79 1a8mC1 ILE 80 HG13 -0.39 -0.05 -0.25 -0.04 1.21 0.48 1a8mC1 ILE 80 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1a8mC1 ILE 80 HD13 -0.22 0.00 -0.25 -0.04 0.88 0.37 1a8mC1 SER 81 H -0.11 0.58 0.27 -0.55 8.46 8.65 1a8mC1 SER 81 HA -0.11 -0.04 1.20 -0.75 4.49 4.78 1a8mC1 SER 81 HB2 -0.05 0.06 -0.20 -0.04 3.95 3.72 1a8mC1 SER 81 HB3 -0.06 -0.06 -0.08 -0.04 3.93 3.69 1a8mC1 ARG 82 H -0.10 0.52 0.31 -0.55 8.46 8.64 1a8mC1 ARG 82 HA -0.05 0.29 1.08 -0.75 4.34 4.91 1a8mC1 ARG 82 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 1a8mC1 ARG 82 HB3 -0.09 -0.01 0.12 -0.04 1.80 1.78 1a8mC1 ARG 82 HG2 -0.04 0.10 -0.31 -0.04 1.67 1.38 1a8mC1 ARG 82 HG3 -0.05 -0.05 -0.12 -0.04 1.67 1.41 1a8mC1 ARG 82 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 1a8mC1 ARG 82 HD3 -0.01 -0.12 -0.16 -0.04 3.22 2.88 1a8mC1 ILE 83 H -0.02 0.69 0.23 -0.55 8.25 8.59 1a8mC1 ILE 83 HA 0.00 0.36 0.81 -0.75 4.18 4.60 1a8mC1 ILE 83 HB -0.00 -0.02 0.15 -0.04 1.89 1.97 1a8mC1 ILE 83 HG12 0.00 0.08 -0.09 -0.04 1.49 1.44 1a8mC1 ILE 83 HG13 -0.01 -0.09 -0.25 -0.04 1.21 0.83 1a8mC1 ILE 83 HG23 0.00 0.06 -0.10 -0.04 0.93 0.85 1a8mC1 ILE 83 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1a8mC1 ALA 84 H 0.02 0.35 -0.10 -0.55 8.40 8.12 1a8mC1 ALA 84 HA -0.02 -0.04 0.43 -0.75 4.34 3.95 1a8mC1 ALA 84 HB3 0.00 -0.02 0.03 -0.04 1.41 1.37 1a8mC1 VAL 85 H -0.03 0.07 0.13 -0.55 8.24 7.86 1a8mC1 VAL 85 HA -0.01 0.17 0.30 -0.75 4.13 3.83 1a8mC1 VAL 85 HB -0.03 0.01 -0.59 -0.04 2.12 1.47 1a8mC1 VAL 85 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1a8mC1 VAL 85 HG23 -0.02 0.01 0.01 -0.04 0.95 0.92 1a8mC1 SER 86 H -0.07 -0.08 -0.36 -0.55 8.46 7.40 1a8mC1 SER 86 HA -0.06 0.16 0.51 -0.75 4.49 4.34 1a8mC1 SER 86 HB2 -0.17 0.05 0.05 -0.04 3.95 3.84 1a8mC1 SER 86 HB3 -0.24 -0.09 0.10 -0.04 3.93 3.67 1a8mC1 TYR 87 H -0.19 0.04 0.01 -0.55 8.29 7.59 1a8mC1 TYR 87 HA -0.00 0.12 0.26 -0.75 4.56 4.18 1a8mC1 TYR 87 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1a8mC1 TYR 87 HB3 -0.01 0.01 0.14 -0.04 2.98 3.08 1a8mC1 TYR 87 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 1a8mC1 TYR 87 HE2 0.00 0.02 -0.00 -0.04 6.85 6.82 1a8mC1 GLN 88 H 0.05 0.34 -0.89 -0.55 8.47 7.42 1a8mC1 GLN 88 HA 0.03 0.16 0.16 -0.75 4.36 3.95 1a8mC1 GLN 88 HB2 0.05 0.13 -0.14 -0.04 2.15 2.15 1a8mC1 GLN 88 HB3 0.03 -0.09 0.02 -0.04 2.02 1.94 1a8mC1 GLN 88 HG2 0.02 -0.10 -0.03 -0.04 2.40 2.25 1a8mC1 GLN 88 HG3 0.02 0.06 -0.01 -0.04 2.39 2.41 1a8mC1 GLN 88 HE21 0.02 -0.15 0.12 -0.04 6.97 6.91 1a8mC1 GLN 88 HE22 0.01 0.08 0.11 -0.04 7.69 7.85 1a8mC1 THR 89 H 0.11 0.06 -1.50 -0.55 8.28 6.41 1a8mC1 THR 89 HA 0.02 0.03 0.32 -0.75 4.39 4.00 1a8mC1 THR 89 HB 0.02 0.09 0.05 -0.04 4.32 4.44 1a8mC1 THR 89 HG23 0.14 -0.06 -0.15 -0.04 1.22 1.10 1a8mC1 LYS 90 H 0.00 0.14 0.15 -0.55 8.42 8.16 1a8mC1 LYS 90 HA -0.00 0.29 0.97 -0.75 4.32 4.82 1a8mC1 LYS 90 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.87 1a8mC1 LYS 90 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1a8mC1 LYS 90 HG2 -0.02 -0.07 -0.66 -0.04 1.46 0.66 1a8mC1 LYS 90 HG3 -0.02 0.03 -0.32 -0.04 1.46 1.10 1a8mC1 LYS 90 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1a8mC1 LYS 90 HD3 -0.02 -0.04 -0.18 -0.04 1.68 1.40 1a8mC1 LYS 90 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1a8mC1 LYS 90 HE3 -0.00 0.04 -0.12 -0.04 2.99 2.86 1a8mC1 VAL 91 H -0.02 0.92 0.27 -0.55 8.24 8.86 1a8mC1 VAL 91 HA -0.02 0.12 0.82 -0.75 4.13 4.29 1a8mC1 VAL 91 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1a8mC1 VAL 91 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1a8mC1 VAL 91 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.71 1a8mC1 ASN 92 H -0.04 0.18 0.11 -0.55 8.53 8.22 1a8mC1 ASN 92 HA -0.08 0.04 0.80 -0.75 4.76 4.76 1a8mC1 ASN 92 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.91 1a8mC1 ASN 92 HB3 -0.05 0.05 -0.11 -0.04 2.79 2.64 1a8mC1 ASN 92 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 1a8mC1 ASN 92 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.60 1a8mC1 LEU 93 H -0.16 0.40 0.41 -0.55 8.37 8.48 1a8mC1 LEU 93 HA -0.28 0.11 0.74 -0.75 4.35 4.17 1a8mC1 LEU 93 HB2 -0.32 0.13 0.20 -0.04 1.64 1.62 1a8mC1 LEU 93 HB3 -0.88 -0.02 -0.06 -0.04 1.64 0.64 1a8mC1 LEU 93 HG -0.28 -0.06 -0.04 -0.04 1.64 1.22 1a8mC1 LEU 93 HD13 -0.64 -0.01 -0.13 -0.04 0.93 0.11 1a8mC1 LEU 93 HD23 -0.51 0.00 -0.08 -0.04 0.89 0.26 1a8mC1 LEU 94 H -0.16 0.41 0.30 -0.55 8.37 8.37 1a8mC1 LEU 94 HA 0.02 0.19 0.91 -0.75 4.35 4.71 1a8mC1 LEU 94 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1a8mC1 LEU 94 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 1a8mC1 LEU 94 HG 0.14 -0.07 -0.28 -0.04 1.64 1.39 1a8mC1 LEU 94 HD13 0.27 -0.03 -0.18 -0.04 0.93 0.96 1a8mC1 LEU 94 HD23 0.25 0.06 -0.01 -0.04 0.89 1.14 1a8mC1 SER 95 H 0.02 0.28 0.19 -0.55 8.46 8.40 1a8mC1 SER 95 HA -0.03 0.32 0.82 -0.75 4.49 4.85 1a8mC1 SER 95 HB2 -0.02 0.01 -0.16 -0.04 3.95 3.74 1a8mC1 SER 95 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1a8mC1 ALA 96 H 0.05 0.48 0.36 -0.55 8.40 8.74 1a8mC1 ALA 96 HA 0.05 0.14 0.73 -0.75 4.34 4.51 1a8mC1 ALA 96 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1a8mC1 ILE 97 H 0.03 0.28 0.22 -0.55 8.25 8.23 1a8mC1 ILE 97 HA 0.00 0.24 1.03 -0.75 4.18 4.69 1a8mC1 ILE 97 HB -0.01 0.01 0.04 -0.04 1.89 1.88 1a8mC1 ILE 97 HG12 -0.00 0.04 -0.25 -0.04 1.49 1.24 1a8mC1 ILE 97 HG13 0.01 -0.13 -0.23 -0.04 1.21 0.82 1a8mC1 ILE 97 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.74 1a8mC1 ILE 97 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1a8mC1 LYS 98 H -0.06 0.62 0.34 -0.55 8.42 8.76 1a8mC1 LYS 98 HA -0.04 0.09 0.52 -0.75 4.32 4.13 1a8mC1 LYS 98 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1a8mC1 LYS 98 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 1a8mC1 LYS 98 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1a8mC1 LYS 98 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.23 1a8mC1 LYS 98 HD2 0.11 -0.08 -0.10 -0.04 1.69 1.58 1a8mC1 LYS 98 HD3 0.15 0.08 -0.18 -0.04 1.68 1.70 1a8mC1 LYS 98 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 1a8mC1 LYS 98 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1a8mC1 SER 99 H -0.08 0.20 0.08 -0.55 8.46 8.11 1a8mC1 SER 99 HA -0.23 0.34 1.02 -0.75 4.49 4.86 1a8mC1 SER 99 HB2 -0.06 0.01 0.03 -0.04 3.95 3.90 1a8mC1 SER 99 HB3 -0.18 0.08 0.08 -0.04 3.93 3.87 1a8mC1 PRO 100 HA -0.29 0.06 0.32 -0.51 4.44 4.03 1a8mC1 PRO 100 HB2 -1.59 -0.04 0.01 -0.04 2.28 0.63 1a8mC1 PRO 100 HB3 -1.72 -0.00 -0.05 -0.04 2.02 0.20 1a8mC1 PRO 100 HG2 -1.34 0.03 -0.04 -0.04 2.03 0.63 1a8mC1 PRO 100 HG3 -0.41 0.04 -0.05 -0.04 2.03 1.57 1a8mC1 PRO 100 HD2 -0.48 0.30 0.21 -0.04 3.68 3.66 1a8mC1 PRO 100 HD3 -0.32 0.25 -0.11 -0.04 3.65 3.42 1a8mC1 CYS 101 H -0.38 0.16 -0.24 -0.55 8.50 7.49 1a8mC1 CYS 101 HA -0.18 0.25 0.87 -0.75 4.58 4.76 1a8mC1 CYS 101 HB2 -0.16 -0.03 -0.11 -0.04 2.97 2.63 1a8mC1 CYS 101 HB3 -0.35 0.10 -0.19 -0.04 2.97 2.49 1a8mC1 GLN 102 H -0.09 0.24 -0.04 -0.55 8.47 8.04 1a8mC1 GLN 102 HA -0.08 0.12 0.67 -0.75 4.36 4.32 1a8mC1 GLN 102 HB2 -0.05 -0.01 0.14 -0.04 2.15 2.19 1a8mC1 GLN 102 HB3 -0.06 0.05 0.21 -0.04 2.02 2.19 1a8mC1 GLN 102 HG2 -0.03 0.02 -0.02 -0.04 2.40 2.32 1a8mC1 GLN 102 HG3 -0.03 0.00 0.03 -0.04 2.39 2.35 1a8mC1 GLN 102 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 1a8mC1 GLN 102 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1a8mC1 ARG 103 H -0.11 0.34 -0.53 -0.55 8.46 7.61 1a8mC1 ARG 103 HA -0.08 -0.16 0.28 -0.75 4.34 3.62 1a8mC1 ARG 103 HB2 -0.13 0.03 -0.18 -0.04 1.90 1.58 1a8mC1 ARG 103 HB3 -0.08 0.07 -0.14 -0.04 1.80 1.61 1a8mC1 ARG 103 HG2 -0.19 0.01 0.05 -0.04 1.67 1.51 1a8mC1 ARG 103 HG3 -0.21 0.03 -0.05 -0.04 1.67 1.41 1a8mC1 ARG 103 HD2 -0.06 0.06 -0.04 -0.04 3.22 3.14 1a8mC1 ARG 103 HD3 -0.05 -0.08 0.10 -0.04 3.22 3.15 1a8mC1 GLU 104 H -0.05 -0.10 -0.01 -0.55 8.60 7.89 1a8mC1 GLU 104 HA -0.03 0.21 0.75 -0.75 4.29 4.46 1a8mC1 GLU 104 HB2 -0.03 0.01 -0.12 -0.04 2.09 1.91 1a8mC1 GLU 104 HB3 -0.02 -0.15 0.04 -0.04 1.99 1.82 1a8mC1 GLU 104 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1a8mC1 GLU 104 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1a8mC1 THR 105 H -0.02 -0.09 0.02 -0.55 8.28 7.64 1a8mC1 THR 105 HA 0.01 0.53 0.35 -0.75 4.39 4.52 1a8mC1 THR 105 HB -0.00 0.19 0.29 -0.04 4.32 4.76 1a8mC1 THR 105 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.04 1a8mC1 PRO 106 HA 0.02 0.04 0.50 -0.51 4.44 4.49 1a8mC1 PRO 106 HB2 0.04 -0.02 0.10 -0.04 2.28 2.36 1a8mC1 PRO 106 HB3 0.04 0.18 0.02 -0.04 2.02 2.21 1a8mC1 PRO 106 HG2 0.08 -0.12 0.12 -0.04 2.03 2.07 1a8mC1 PRO 106 HG3 0.05 0.14 0.05 -0.04 2.03 2.23 1a8mC1 PRO 106 HD2 0.06 0.41 0.25 -0.04 3.68 4.36 1a8mC1 PRO 106 HD3 0.04 -0.14 0.21 -0.04 3.65 3.71 1a8mC1 GLU 107 H 0.01 0.11 0.23 -0.55 8.60 8.41 1a8mC1 GLU 107 HA 0.01 0.11 0.68 -0.75 4.29 4.34 1a8mC1 GLU 107 HB2 0.00 0.06 0.09 -0.04 2.09 2.21 1a8mC1 GLU 107 HB3 0.01 -0.02 0.21 -0.04 1.99 2.14 1a8mC1 GLU 107 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1a8mC1 GLU 107 HG3 0.01 -0.03 -0.27 -0.04 2.34 2.00 1a8mC1 GLY 108 H 0.01 0.12 0.13 -0.55 8.43 8.14 1a8mC1 GLY 108 HA2 0.01 0.18 0.81 -0.51 4.01 4.50 1a8mC1 GLY 108 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1a8mC1 ALA 109 H 0.01 0.09 0.09 -0.55 8.40 8.05 1a8mC1 ALA 109 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1a8mC1 ALA 109 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1a8mC1 GLU 110 H 0.01 -0.02 -0.08 -0.55 8.60 7.97 1a8mC1 GLU 110 HA 0.02 0.03 0.17 -0.75 4.29 3.75 1a8mC1 GLU 110 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 1a8mC1 GLU 110 HB3 0.01 -0.06 0.07 -0.04 1.99 1.98 1a8mC1 GLU 110 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1a8mC1 GLU 110 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1a8mC1 ALA 111 H 0.03 0.06 0.10 -0.55 8.40 8.05 1a8mC1 ALA 111 HA 0.04 -0.01 0.18 -0.75 4.34 3.80 1a8mC1 ALA 111 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1a8mC1 LYS 112 H 0.04 0.02 -0.12 -0.55 8.42 7.80 1a8mC1 LYS 112 HA 0.05 0.05 0.34 -0.75 4.32 4.00 1a8mC1 LYS 112 HB2 0.07 -0.00 0.18 -0.04 1.87 2.07 1a8mC1 LYS 112 HB3 0.08 0.03 0.10 -0.04 1.79 1.96 1a8mC1 LYS 112 HG2 0.04 0.24 0.18 -0.04 1.46 1.88 1a8mC1 LYS 112 HG3 0.04 -0.06 0.11 -0.04 1.46 1.52 1a8mC1 LYS 112 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 1a8mC1 LYS 112 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1a8mC1 LYS 112 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1a8mC1 LYS 112 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1a8mC1 PRO 113 HA -0.10 0.23 0.95 -0.51 4.44 5.02 1a8mC1 PRO 113 HB2 -0.18 0.06 -0.04 -0.04 2.28 2.08 1a8mC1 PRO 113 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.87 1a8mC1 PRO 113 HG2 0.15 0.05 0.03 -0.04 2.03 2.22 1a8mC1 PRO 113 HG3 0.10 0.03 0.03 -0.04 2.03 2.15 1a8mC1 PRO 113 HD2 0.06 0.12 0.23 -0.04 3.68 4.05 1a8mC1 PRO 113 HD3 0.02 0.07 0.14 -0.04 3.65 3.84 1a8mC1 TRP 114 H -0.53 0.55 0.42 -0.55 7.97 7.86 1a8mC1 TRP 114 HA 0.05 0.18 0.82 -0.75 4.62 4.92 1a8mC1 TRP 114 HB2 -0.04 0.06 0.01 -0.04 3.23 3.21 1a8mC1 TRP 114 HB3 -0.03 0.05 -0.04 -0.04 3.23 3.17 1a8mC1 TRP 114 HD1 -0.07 -0.02 -0.15 -0.04 7.22 6.94 1a8mC1 TRP 114 HE1 -0.14 0.14 -0.41 -0.04 10.20 9.75 1a8mC1 TRP 114 HE3 -0.12 0.06 -0.43 -0.04 7.59 7.06 1a8mC1 TRP 114 HZ2 -1.17 0.03 -0.11 -0.04 7.44 6.14 1a8mC1 TRP 114 HZ3 -0.20 0.04 -0.18 -0.04 7.13 6.74 1a8mC1 TRP 114 HH2 -1.01 0.03 -0.13 -0.04 7.19 6.04 1a8mC1 TYR 115 H 0.38 0.30 0.16 -0.55 8.29 8.57 1a8mC1 TYR 115 HA 0.03 0.23 0.88 -0.75 4.56 4.94 1a8mC1 TYR 115 HB2 0.07 -0.00 0.09 -0.04 3.06 3.17 1a8mC1 TYR 115 HB3 0.05 0.02 -0.04 -0.04 2.98 2.97 1a8mC1 TYR 115 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.91 1a8mC1 TYR 115 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.64 1a8mC1 GLU 116 H 0.28 0.65 0.10 -0.55 8.60 9.09 1a8mC1 GLU 116 HA 0.21 0.22 0.92 -0.75 4.29 4.89 1a8mC1 GLU 116 HB2 0.40 -0.08 -0.15 -0.04 2.09 2.22 1a8mC1 GLU 116 HB3 0.31 -0.05 0.11 -0.04 1.99 2.31 1a8mC1 GLU 116 HG2 0.02 -0.08 -0.13 -0.04 2.34 2.11 1a8mC1 GLU 116 HG3 0.12 0.12 0.03 -0.04 2.34 2.56 1a8mC1 PRO 117 HA 0.10 0.16 0.88 -0.51 4.44 5.06 1a8mC1 PRO 117 HB2 0.10 0.04 0.04 -0.04 2.28 2.43 1a8mC1 PRO 117 HB3 0.10 -0.01 0.11 -0.04 2.02 2.18 1a8mC1 PRO 117 HG2 0.11 0.02 0.04 -0.04 2.03 2.16 1a8mC1 PRO 117 HG3 0.09 0.03 0.03 -0.04 2.03 2.14 1a8mC1 PRO 117 HD2 0.14 0.14 0.20 -0.04 3.68 4.13 1a8mC1 PRO 117 HD3 0.16 0.09 -0.13 -0.04 3.65 3.74 1a8mC1 ILE 118 H 0.03 0.62 0.27 -0.55 8.25 8.63 1a8mC1 ILE 118 HA 0.15 0.15 0.64 -0.75 4.18 4.37 1a8mC1 ILE 118 HB 0.07 -0.10 0.03 -0.04 1.89 1.86 1a8mC1 ILE 118 HG12 0.21 0.18 -0.22 -0.04 1.49 1.63 1a8mC1 ILE 118 HG13 0.41 -0.04 -0.49 -0.04 1.21 1.05 1a8mC1 ILE 118 HG23 0.20 0.00 -0.17 -0.04 0.93 0.92 1a8mC1 ILE 118 HD13 0.35 -0.01 -0.27 -0.04 0.88 0.92 1a8mC1 TYR 119 H 0.22 0.25 0.12 -0.55 8.29 8.33 1a8mC1 TYR 119 HA 0.07 0.24 1.03 -0.75 4.56 5.14 1a8mC1 TYR 119 HB2 0.06 -0.02 -0.01 -0.04 3.06 3.05 1a8mC1 TYR 119 HB3 0.08 -0.02 0.09 -0.04 2.98 3.09 1a8mC1 TYR 119 HD2 0.10 -0.03 -0.18 -0.04 7.15 7.01 1a8mC1 TYR 119 HE2 0.18 -0.01 -0.15 -0.04 6.85 6.83 1a8mC1 LEU 120 H -0.34 0.78 0.36 -0.55 8.37 8.62 1a8mC1 LEU 120 HA 0.03 0.14 0.80 -0.75 4.35 4.56 1a8mC1 LEU 120 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.49 1a8mC1 LEU 120 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.45 1a8mC1 LEU 120 HG 0.21 -0.02 -0.41 -0.04 1.64 1.38 1a8mC1 LEU 120 HD13 -0.35 -0.02 -0.41 -0.04 0.93 0.10 1a8mC1 LEU 120 HD23 0.06 0.01 -0.28 -0.04 0.89 0.64 1a8mC1 GLY 121 H 0.08 0.21 0.10 -0.55 8.43 8.26 1a8mC1 GLY 121 HA2 0.11 0.40 0.90 -0.51 4.01 4.91 1a8mC1 GLY 121 HA3 0.14 -0.02 0.37 -0.51 4.01 3.99 1a8mC1 GLY 122 H 0.15 0.67 0.39 -0.55 8.43 9.10 1a8mC1 GLY 122 HA2 -0.09 0.15 0.74 -0.51 4.01 4.31 1a8mC1 GLY 122 HA3 -0.20 0.02 0.35 -0.51 4.01 3.67 1a8mC1 VAL 123 H -0.51 0.20 0.18 -0.55 8.24 7.56 1a8mC1 VAL 123 HA -0.15 0.20 0.90 -0.75 4.13 4.32 1a8mC1 VAL 123 HB -0.18 -0.02 0.14 -0.04 2.12 2.02 1a8mC1 VAL 123 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 1a8mC1 VAL 123 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 1a8mC1 PHE 124 H 0.07 0.53 0.20 -0.55 8.34 8.59 1a8mC1 PHE 124 HA 0.04 0.19 0.97 -0.75 4.62 5.07 1a8mC1 PHE 124 HB2 0.06 0.04 -0.07 -0.04 3.15 3.13 1a8mC1 PHE 124 HB3 0.04 -0.01 -0.03 -0.04 3.06 3.02 1a8mC1 PHE 124 HD2 0.04 0.03 -0.08 -0.04 7.28 7.22 1a8mC1 PHE 124 HE2 0.02 0.02 -0.08 -0.04 7.38 7.29 1a8mC1 PHE 124 HZ 0.02 0.06 -0.14 -0.04 7.32 7.22 1a8mC1 GLN 125 H 0.23 0.18 0.16 -0.55 8.47 8.49 1a8mC1 GLN 125 HA 0.13 0.28 0.92 -0.75 4.36 4.93 1a8mC1 GLN 125 HB2 0.08 -0.01 0.07 -0.04 2.15 2.25 1a8mC1 GLN 125 HB3 0.09 -0.02 0.23 -0.04 2.02 2.28 1a8mC1 GLN 125 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 1a8mC1 GLN 125 HG3 0.06 0.07 -0.28 -0.04 2.39 2.20 1a8mC1 GLN 125 HE21 0.04 -0.13 -0.16 -0.04 6.97 6.67 1a8mC1 GLN 125 HE22 0.08 0.27 0.07 -0.04 7.69 8.08 1a8mC1 LEU 126 H 0.22 0.59 0.33 -0.55 8.37 8.97 1a8mC1 LEU 126 HA 0.05 0.14 0.67 -0.75 4.35 4.46 1a8mC1 LEU 126 HB2 0.24 0.07 -0.06 -0.04 1.64 1.84 1a8mC1 LEU 126 HB3 -0.05 -0.05 -0.07 -0.04 1.64 1.43 1a8mC1 LEU 126 HG 0.04 0.03 -0.15 -0.04 1.64 1.52 1a8mC1 LEU 126 HD13 -0.22 -0.00 -0.20 -0.04 0.93 0.47 1a8mC1 LEU 126 HD23 0.05 -0.03 -0.34 -0.04 0.89 0.54 1a8mC1 GLU 127 H -0.01 0.19 0.09 -0.55 8.60 8.32 1a8mC1 GLU 127 HA 0.03 0.09 0.88 -0.75 4.29 4.54 1a8mC1 GLU 127 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.98 1a8mC1 GLU 127 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 1a8mC1 GLU 127 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1a8mC1 GLU 127 HG3 -0.00 0.05 -0.19 -0.04 2.34 2.16 1a8mC1 LYS 128 H 0.02 0.06 -0.06 -0.55 8.42 7.89 1a8mC1 LYS 128 HA 0.00 -0.05 0.29 -0.75 4.32 3.81 1a8mC1 LYS 128 HB2 0.02 -0.09 0.25 -0.04 1.87 2.00 1a8mC1 LYS 128 HB3 0.00 -0.00 0.20 -0.04 1.79 1.95 1a8mC1 LYS 128 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1a8mC1 LYS 128 HG3 -0.01 0.15 -0.40 -0.04 1.46 1.15 1a8mC1 LYS 128 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 1a8mC1 LYS 128 HD3 0.00 0.06 -0.00 -0.04 1.68 1.69 1a8mC1 LYS 128 HE2 -0.00 0.11 0.03 -0.04 2.99 3.09 1a8mC1 LYS 128 HE3 0.00 -0.17 0.21 -0.04 2.99 2.99 1a8mC1 GLY 129 H -0.04 0.57 0.32 -0.55 8.43 8.74 1a8mC1 GLY 129 HA2 -0.03 0.04 0.43 -0.51 4.01 3.94 1a8mC1 GLY 129 HA3 -0.02 0.10 0.83 -0.51 4.01 4.41 1a8mC1 ASP 130 H -0.05 0.74 0.13 -0.55 8.40 8.68 1a8mC1 ASP 130 HA -0.04 -0.04 0.59 -0.75 4.63 4.38 1a8mC1 ASP 130 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.71 1a8mC1 ASP 130 HB3 -0.06 0.07 -0.10 -0.04 2.70 2.56 1a8mC1 ARG 131 H -0.03 0.43 0.26 -0.55 8.46 8.57 1a8mC1 ARG 131 HA -0.05 0.24 1.03 -0.75 4.34 4.81 1a8mC1 ARG 131 HB2 -0.01 0.03 0.16 -0.04 1.90 2.04 1a8mC1 ARG 131 HB3 -0.00 0.05 -0.06 -0.04 1.80 1.75 1a8mC1 ARG 131 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.61 1a8mC1 ARG 131 HG3 -0.03 0.07 -0.20 -0.04 1.67 1.47 1a8mC1 ARG 131 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 1a8mC1 ARG 131 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1a8mC1 LEU 132 H -0.03 0.54 0.24 -0.55 8.37 8.58 1a8mC1 LEU 132 HA 0.00 0.21 1.04 -0.75 4.35 4.85 1a8mC1 LEU 132 HB2 0.08 -0.02 0.06 -0.04 1.64 1.73 1a8mC1 LEU 132 HB3 0.20 0.01 -0.06 -0.04 1.64 1.75 1a8mC1 LEU 132 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 1a8mC1 LEU 132 HD13 -0.06 -0.04 -0.44 -0.04 0.93 0.34 1a8mC1 LEU 132 HD23 -0.15 0.01 -0.20 -0.04 0.89 0.51 1a8mC1 SER 133 H -0.01 0.53 0.28 -0.55 8.46 8.72 1a8mC1 SER 133 HA 0.14 0.23 1.03 -0.75 4.49 5.14 1a8mC1 SER 133 HB2 0.03 0.01 -0.07 -0.04 3.95 3.88 1a8mC1 SER 133 HB3 0.00 -0.09 0.08 -0.04 3.93 3.89 1a8mC1 ALA 134 H 0.16 0.29 0.18 -0.55 8.40 8.47 1a8mC1 ALA 134 HA -0.31 0.34 1.09 -0.75 4.34 4.70 1a8mC1 ALA 134 HB3 -0.34 -0.02 0.02 -0.04 1.41 1.03 1a8mC1 GLU 135 H -0.07 0.70 0.36 -0.55 8.60 9.04 1a8mC1 GLU 135 HA 0.11 0.17 0.88 -0.75 4.29 4.69 1a8mC1 GLU 135 HB2 0.05 0.09 0.10 -0.04 2.09 2.28 1a8mC1 GLU 135 HB3 0.05 0.04 -0.24 -0.04 1.99 1.80 1a8mC1 GLU 135 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1a8mC1 GLU 135 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 1a8mC1 ILE 136 H 0.10 0.21 0.15 -0.55 8.25 8.17 1a8mC1 ILE 136 HA 0.26 0.34 0.92 -0.75 4.18 4.94 1a8mC1 ILE 136 HB 0.50 -0.11 0.10 -0.04 1.89 2.34 1a8mC1 ILE 136 HG12 0.09 0.05 -0.12 -0.04 1.49 1.47 1a8mC1 ILE 136 HG13 0.19 -0.11 -0.44 -0.04 1.21 0.81 1a8mC1 ILE 136 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.81 1a8mC1 ILE 136 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 1a8mC1 ASN 137 H 0.19 0.05 0.22 -0.55 8.53 8.44 1a8mC1 ASN 137 HA 0.06 0.34 1.16 -0.75 4.76 5.56 1a8mC1 ASN 137 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 1a8mC1 ASN 137 HB3 0.04 0.01 -0.07 -0.04 2.79 2.74 1a8mC1 ASN 137 HD21 -0.04 0.18 -0.03 -0.04 7.03 7.10 1a8mC1 ASN 137 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 1a8mC1 ARG 138 H 0.15 0.02 0.12 -0.55 8.46 8.20 1a8mC1 ARG 138 HA 0.04 0.27 0.87 -0.75 4.34 4.76 1a8mC1 ARG 138 HB2 0.16 -0.00 0.26 -0.04 1.90 2.28 1a8mC1 ARG 138 HB3 0.08 -0.04 0.16 -0.04 1.80 1.96 1a8mC1 ARG 138 HG2 0.02 0.09 -0.14 -0.04 1.67 1.60 1a8mC1 ARG 138 HG3 0.02 0.10 0.09 -0.04 1.67 1.84 1a8mC1 ARG 138 HD2 0.03 0.04 0.05 -0.04 3.22 3.30 1a8mC1 ARG 138 HD3 0.16 -0.01 0.06 -0.04 3.22 3.39 1a8mC1 PRO 139 HA 0.07 0.05 0.19 -0.51 4.44 4.24 1a8mC1 PRO 139 HB2 -0.01 -0.02 -0.29 -0.04 2.28 1.92 1a8mC1 PRO 139 HB3 0.02 0.03 -0.17 -0.04 2.02 1.87 1a8mC1 PRO 139 HG2 -0.01 0.08 -0.25 -0.04 2.03 1.81 1a8mC1 PRO 139 HG3 0.01 0.13 -0.06 -0.04 2.03 2.06 1a8mC1 PRO 139 HD2 0.00 0.06 0.07 -0.04 3.68 3.77 1a8mC1 PRO 139 HD3 0.04 0.40 -0.32 -0.04 3.65 3.73 1a8mC1 ASP 140 H -0.05 0.05 -0.84 -0.55 8.40 7.01 1a8mC1 ASP 140 HA -0.12 0.15 0.80 -0.75 4.63 4.71 1a8mC1 ASP 140 HB2 -0.22 0.00 0.14 -0.04 2.71 2.60 1a8mC1 ASP 140 HB3 -0.13 0.05 0.07 -0.04 2.70 2.64 1a8mC1 TYR 141 H 0.09 0.43 -0.10 -0.55 8.29 8.15 1a8mC1 TYR 141 HA -0.12 0.24 0.76 -0.75 4.56 4.68 1a8mC1 TYR 141 HB2 0.19 0.25 0.26 -0.04 3.06 3.72 1a8mC1 TYR 141 HB3 0.20 -0.14 0.25 -0.04 2.98 3.25 1a8mC1 TYR 141 HD2 -0.04 0.12 0.08 -0.04 7.15 7.26 1a8mC1 TYR 141 HE2 0.07 -0.03 -0.01 -0.04 6.85 6.85 1a8mC1 LEU 142 H -0.18 0.29 -0.21 -0.55 8.37 7.72 1a8mC1 LEU 142 HA -0.12 0.30 1.24 -0.75 4.35 5.02 1a8mC1 LEU 142 HB2 -0.24 0.03 0.03 -0.04 1.64 1.42 1a8mC1 LEU 142 HB3 -0.16 0.01 -0.08 -0.04 1.64 1.37 1a8mC1 LEU 142 HG -0.05 -0.07 -0.18 -0.04 1.64 1.30 1a8mC1 LEU 142 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1a8mC1 LEU 142 HD23 -0.29 0.06 -0.01 -0.04 0.89 0.60 1a8mC1 ASP 143 H -0.12 0.47 0.20 -0.55 8.40 8.41 1a8mC1 ASP 143 HA -0.15 0.10 0.63 -0.75 4.63 4.47 1a8mC1 ASP 143 HB2 -0.06 0.05 -0.04 -0.04 2.71 2.61 1a8mC1 ASP 143 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1a8mC1 PHE 144 H -0.03 0.26 0.14 -0.55 8.34 8.16 1a8mC1 PHE 144 HA -0.02 0.15 0.52 -0.75 4.62 4.51 1a8mC1 PHE 144 HB2 -0.02 0.01 0.10 -0.04 3.15 3.20 1a8mC1 PHE 144 HB3 -0.02 0.02 0.17 -0.04 3.06 3.19 1a8mC1 PHE 144 HD2 -0.04 0.00 -0.14 -0.04 7.28 7.06 1a8mC1 PHE 144 HE2 -0.06 -0.02 -0.02 -0.04 7.38 7.24 1a8mC1 PHE 144 HZ -0.06 -0.14 -0.05 -0.04 7.32 7.03 1a8mC1 ALA 145 H 0.12 0.06 -0.56 -0.55 8.40 7.47 1a8mC1 ALA 145 HA 0.08 0.16 0.61 -0.75 4.34 4.44 1a8mC1 ALA 145 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 1a8mC1 GLU 146 H 0.11 0.03 -0.07 -0.55 8.60 8.12 1a8mC1 GLU 146 HA 0.09 -0.23 0.32 -0.75 4.29 3.72 1a8mC1 GLU 146 HB2 0.06 0.04 -0.09 -0.04 2.09 2.07 1a8mC1 GLU 146 HB3 0.07 0.07 -0.02 -0.04 1.99 2.08 1a8mC1 GLU 146 HG2 0.10 -0.15 0.10 -0.04 2.34 2.34 1a8mC1 GLU 146 HG3 0.17 0.22 0.31 -0.04 2.34 3.00 1a8mC1 SER 147 H 0.08 -0.04 -0.08 -0.55 8.46 7.87 1a8mC1 SER 147 HA 0.05 0.22 0.70 -0.75 4.49 4.70 1a8mC1 SER 147 HB2 0.07 -0.20 0.13 -0.04 3.95 3.91 1a8mC1 SER 147 HB3 0.05 0.07 0.07 -0.04 3.93 4.08 1a8mC1 GLY 148 H 0.10 0.11 -0.07 -0.55 8.43 8.02 1a8mC1 GLY 148 HA2 0.18 0.17 0.57 -0.51 4.01 4.41 1a8mC1 GLY 148 HA3 0.13 0.08 0.23 -0.51 4.01 3.93 1a8mC1 GLN 149 H 0.17 0.08 -0.08 -0.55 8.47 8.10 1a8mC1 GLN 149 HA 0.21 0.26 0.82 -0.75 4.36 4.90 1a8mC1 GLN 149 HB2 0.10 0.01 0.02 -0.04 2.15 2.24 1a8mC1 GLN 149 HB3 0.09 0.07 -0.07 -0.04 2.02 2.06 1a8mC1 GLN 149 HG2 0.10 0.12 -0.11 -0.04 2.40 2.47 1a8mC1 GLN 149 HG3 0.10 -0.43 -0.00 -0.04 2.39 2.01 1a8mC1 GLN 149 HE21 0.09 0.02 -0.06 -0.04 6.97 6.98 1a8mC1 GLN 149 HE22 0.07 0.06 -0.05 -0.04 7.69 7.73 1a8mC1 VAL 150 H 0.17 0.05 0.05 -0.55 8.24 7.96 1a8mC1 VAL 150 HA 0.01 0.31 0.84 -0.75 4.13 4.53 1a8mC1 VAL 150 HB 0.06 -0.06 0.18 -0.04 2.12 2.26 1a8mC1 VAL 150 HG13 -0.09 0.02 -0.01 -0.04 0.97 0.84 1a8mC1 VAL 150 HG23 -0.02 -0.04 0.00 -0.04 0.95 0.86 1a8mC1 TYR 151 H -0.09 0.47 0.23 -0.55 8.29 8.35 1a8mC1 TYR 151 HA 0.40 0.23 0.98 -0.75 4.56 5.41 1a8mC1 TYR 151 HB2 -0.09 0.08 -0.10 -0.04 3.06 2.91 1a8mC1 TYR 151 HB3 0.18 -0.04 -0.32 -0.04 2.98 2.75 1a8mC1 TYR 151 HD2 0.33 -0.04 -0.52 -0.04 7.15 6.87 1a8mC1 TYR 151 HE2 0.27 0.03 -0.14 -0.04 6.85 6.98 1a8mC1 PHE 152 H -0.18 0.90 0.39 -0.55 8.34 8.90 1a8mC1 PHE 152 HA -0.29 0.11 0.91 -0.75 4.62 4.60 1a8mC1 PHE 152 HB2 -1.37 0.01 -0.11 -0.04 3.15 1.63 1a8mC1 PHE 152 HB3 -1.85 -0.00 0.06 -0.04 3.06 1.22 1a8mC1 PHE 152 HD2 -0.98 0.08 0.09 -0.04 7.28 6.44 1a8mC1 PHE 152 HE2 -0.25 0.04 -0.11 -0.04 7.38 7.02 1a8mC1 PHE 152 HZ -0.20 -0.08 -0.23 -0.04 7.32 6.77 1a8mC1 GLY 153 H -0.22 0.84 0.44 -0.55 8.43 8.94 1a8mC1 GLY 153 HA2 -0.59 0.03 0.66 -0.51 4.01 3.60 1a8mC1 GLY 153 HA3 -0.79 0.02 0.39 -0.51 4.01 3.13 1a8mC1 ILE 154 H -0.26 0.70 0.44 -0.55 8.25 8.58 1a8mC1 ILE 154 HA -0.05 0.50 0.90 -0.75 4.18 4.78 1a8mC1 ILE 154 HB 0.11 -0.09 -0.06 -0.04 1.89 1.81 1a8mC1 ILE 154 HG12 -0.30 -0.06 -0.04 -0.04 1.49 1.06 1a8mC1 ILE 154 HG13 -0.10 -0.02 -0.29 -0.04 1.21 0.76 1a8mC1 ILE 154 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.68 1a8mC1 ILE 154 HD13 -0.31 -0.01 -0.21 -0.04 0.88 0.31 1a8mC1 ILE 155 H 0.22 0.24 0.15 -0.55 8.25 8.31 1a8mC1 ILE 155 HA 0.11 0.31 0.68 -0.75 4.18 4.53 1a8mC1 ILE 155 HB 0.11 0.12 -0.07 -0.04 1.89 2.00 1a8mC1 ILE 155 HG12 0.04 -0.09 -0.09 -0.04 1.49 1.30 1a8mC1 ILE 155 HG13 0.02 0.17 0.01 -0.04 1.21 1.37 1a8mC1 ILE 155 HG23 0.13 -0.04 -0.13 -0.04 0.93 0.85 1a8mC1 ILE 155 HD13 0.04 0.00 0.03 -0.04 0.88 0.91 1a8mC1 ALA 156 H -0.01 0.62 0.19 -0.55 8.40 8.64 1a8mC1 ALA 156 HA -0.60 0.02 0.64 -0.75 4.34 3.65 1a8mC1 ALA 156 HB3 -0.29 -0.01 0.15 -0.04 1.41 1.22 1a8mC1 LEU 157 H -0.21 0.41 0.26 -0.55 8.37 8.28 1a8mC1 LEU 157 HA -0.05 0.23 0.66 -0.75 4.35 4.44 1a8mC1 LEU 157 HB2 -0.06 0.22 0.17 -0.04 1.64 1.93 1a8mC1 LEU 157 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.60 1a8mC1 LEU 157 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 1a8mC1 LEU 157 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 1a8mC1 LEU 157 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78