============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 8 0.840 22.053 15.338 17.748 -99.200 -91.000 TYR 9 0.840 26.406 12.995 18.374 -99.200 -91.000 PHE 20 1.000 14.104 24.464 22.200 -99.200 -91.000 TYR 22 0.840 17.866 21.554 25.608 -99.200 -91.000 TRP 26 1.040 22.867 14.716 31.132 -99.200 -91.000 TRP6 26 1.020 24.932 15.474 32.016 -99.200 -91.000 PHE 77 1.000 -18.910 -20.333 13.000 -99.200 -91.000 TRP 96 1.040 22.553 8.602 13.349 -99.200 -91.000 TRP6 96 1.020 21.666 10.758 13.803 -99.200 -91.000 PHE 98 1.000 14.319 5.283 6.226 -99.200 -91.000 PHE 113 1.000 8.404 16.999 -0.239 -99.200 -91.000 PHE 121 1.000 6.735 17.647 15.000 -99.200 -91.000 TYR 127 0.840 6.837 14.816 11.061 -99.200 -91.000 PHE 137 1.000 12.745 4.856 -0.031 -99.200 -91.000 TYR 142 0.840 11.052 -4.497 -15.180 -99.200 -91.000 PHE 173 1.000 13.503 15.031 9.290 -99.200 -91.000 PHE 175 1.000 9.268 19.501 9.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjiB1 ASP 4 HA 0.03 -0.06 0.21 -0.75 4.63 4.05 1mjiB1 ASP 4 HB2 0.02 0.06 0.05 -0.04 2.71 2.79 1mjiB1 ASP 4 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1mjiB1 VAL 5 H 0.02 0.16 0.03 -0.55 8.24 7.90 1mjiB1 VAL 5 HA 0.06 0.17 0.66 -0.75 4.13 4.27 1mjiB1 VAL 5 HB -0.10 -0.08 0.21 -0.04 2.12 2.11 1mjiB1 VAL 5 HG13 0.08 0.03 0.02 -0.04 0.97 1.06 1mjiB1 VAL 5 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 1mjiB1 ALA 6 H 0.02 0.52 -0.43 -0.55 8.40 7.96 1mjiB1 ALA 6 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1mjiB1 ALA 6 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1mjiB1 LEU 7 H 0.05 0.19 -0.05 -0.55 8.37 8.01 1mjiB1 LEU 7 HA 0.08 0.20 0.55 -0.75 4.35 4.42 1mjiB1 LEU 7 HB2 0.16 0.07 0.06 -0.04 1.64 1.89 1mjiB1 LEU 7 HB3 0.30 -0.00 0.02 -0.04 1.64 1.92 1mjiB1 LEU 7 HG 0.56 -0.06 -0.12 -0.04 1.64 1.97 1mjiB1 LEU 7 HD13 0.22 0.00 0.08 -0.04 0.93 1.19 1mjiB1 LEU 7 HD23 0.32 0.02 -0.14 -0.04 0.89 1.05 1mjiB1 LYS 8 H -0.26 0.11 -0.37 -0.55 8.42 7.34 1mjiB1 LYS 8 HA -1.39 0.13 0.52 -0.75 4.32 2.82 1mjiB1 LYS 8 HB2 -1.98 0.04 0.05 -0.04 1.87 -0.06 1mjiB1 LYS 8 HB3 -0.52 0.12 0.09 -0.04 1.79 1.43 1mjiB1 LYS 8 HG2 -0.25 0.03 -0.24 -0.04 1.46 0.95 1mjiB1 LYS 8 HG3 -0.19 -0.05 -0.06 -0.04 1.46 1.12 1mjiB1 LYS 8 HD2 -0.15 0.01 -0.02 -0.04 1.69 1.48 1mjiB1 LYS 8 HD3 -0.54 0.01 -0.01 -0.04 1.68 1.10 1mjiB1 LYS 8 HE2 -0.39 -0.00 0.03 -0.04 2.99 2.58 1mjiB1 LYS 8 HE3 -0.20 0.02 0.01 -0.04 2.99 2.78 1mjiB1 ARG 9 H -0.14 0.25 -0.15 -0.55 8.46 7.87 1mjiB1 ARG 9 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1mjiB1 ARG 9 HB2 -0.04 0.07 0.17 -0.04 1.90 2.05 1mjiB1 ARG 9 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 1mjiB1 ARG 9 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 1mjiB1 ARG 9 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 1mjiB1 ARG 9 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 1mjiB1 ARG 9 HD3 -0.06 0.17 0.09 -0.04 3.22 3.37 1mjiB1 LYS 10 H -0.02 0.35 -0.36 -0.55 8.42 7.84 1mjiB1 LYS 10 HA 0.02 0.01 0.41 -0.75 4.32 4.00 1mjiB1 LYS 10 HB2 0.04 0.06 0.15 -0.04 1.87 2.07 1mjiB1 LYS 10 HB3 0.07 0.15 0.15 -0.04 1.79 2.12 1mjiB1 LYS 10 HG2 0.09 -0.02 -0.15 -0.04 1.46 1.33 1mjiB1 LYS 10 HG3 0.04 -0.08 0.08 -0.04 1.46 1.46 1mjiB1 LYS 10 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 1mjiB1 LYS 10 HD3 0.11 0.09 0.09 -0.04 1.68 1.94 1mjiB1 LYS 10 HE2 0.09 0.22 0.06 -0.04 2.99 3.32 1mjiB1 LYS 10 HE3 0.06 -0.13 0.00 -0.04 2.99 2.88 1mjiB1 TYR 11 H 0.06 0.36 -0.29 -0.55 8.29 7.87 1mjiB1 TYR 11 HA 0.02 0.01 0.50 -0.75 4.56 4.33 1mjiB1 TYR 11 HB2 0.12 0.04 0.16 -0.04 3.06 3.34 1mjiB1 TYR 11 HB3 -0.26 0.11 0.27 -0.04 2.98 3.06 1mjiB1 TYR 11 HD2 -0.55 0.01 -0.02 -0.04 7.15 6.55 1mjiB1 TYR 11 HE2 -0.35 0.07 -0.03 -0.04 6.85 6.49 1mjiB1 TYR 12 H 0.16 0.65 0.03 -0.55 8.29 8.58 1mjiB1 TYR 12 HA -0.24 0.02 0.44 -0.75 4.56 4.02 1mjiB1 TYR 12 HB2 -0.04 0.05 0.13 -0.04 3.06 3.15 1mjiB1 TYR 12 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.92 1mjiB1 TYR 12 HD2 -0.00 0.08 0.03 -0.04 7.15 7.22 1mjiB1 TYR 12 HE2 0.12 -0.02 0.00 -0.04 6.85 6.91 1mjiB1 GLU 13 H 0.01 0.56 -0.19 -0.55 8.60 8.43 1mjiB1 GLU 13 HA 0.00 0.13 0.86 -0.75 4.29 4.53 1mjiB1 GLU 13 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 1mjiB1 GLU 13 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 1mjiB1 GLU 13 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1mjiB1 GLU 13 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.24 1mjiB1 GLU 14 H -0.03 0.46 0.11 -0.55 8.60 8.59 1mjiB1 GLU 14 HA -0.02 0.19 1.03 -0.75 4.29 4.73 1mjiB1 GLU 14 HB2 0.01 0.13 0.25 -0.04 2.09 2.43 1mjiB1 GLU 14 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1mjiB1 GLU 14 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.29 1mjiB1 GLU 14 HG3 0.00 -0.07 -0.09 -0.04 2.34 2.14 1mjiB1 VAL 15 H -0.06 0.52 0.31 -0.55 8.24 8.46 1mjiB1 VAL 15 HA -0.02 0.02 0.41 -0.75 4.13 3.79 1mjiB1 VAL 15 HB -0.13 0.01 0.24 -0.04 2.12 2.20 1mjiB1 VAL 15 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 1mjiB1 VAL 15 HG23 0.11 0.04 -0.13 -0.04 0.95 0.92 1mjiB1 ARG 16 H -0.49 0.78 0.07 -0.55 8.46 8.28 1mjiB1 ARG 16 HA -0.23 -0.01 0.35 -0.75 4.34 3.70 1mjiB1 ARG 16 HB2 -0.72 0.05 0.08 -0.04 1.90 1.27 1mjiB1 ARG 16 HB3 -0.21 0.10 0.03 -0.04 1.80 1.68 1mjiB1 ARG 16 HG2 -0.09 -0.07 -0.03 -0.04 1.67 1.43 1mjiB1 ARG 16 HG3 -0.16 -0.02 0.05 -0.04 1.67 1.49 1mjiB1 ARG 16 HD2 0.02 0.12 0.05 -0.04 3.22 3.36 1mjiB1 ARG 16 HD3 -0.20 -0.02 -0.01 -0.04 3.22 2.95 1mjiB1 PRO 17 HA -0.02 0.00 0.49 -0.51 4.44 4.41 1mjiB1 PRO 17 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 1mjiB1 PRO 17 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1mjiB1 PRO 17 HG2 -0.04 0.27 -0.04 -0.04 2.03 2.18 1mjiB1 PRO 17 HG3 -0.03 0.24 -0.02 -0.04 2.03 2.17 1mjiB1 PRO 17 HD2 -0.14 -0.02 -0.59 -0.04 3.68 2.89 1mjiB1 PRO 17 HD3 -0.08 0.13 -0.10 -0.04 3.65 3.56 1mjiB1 GLU 18 H -0.04 0.50 -0.24 -0.55 8.60 8.27 1mjiB1 GLU 18 HA -0.03 0.03 0.57 -0.75 4.29 4.11 1mjiB1 GLU 18 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 1mjiB1 GLU 18 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.91 1mjiB1 GLU 18 HG2 -0.02 -0.10 0.02 -0.04 2.34 2.20 1mjiB1 GLU 18 HG3 -0.02 0.27 0.12 -0.04 2.34 2.67 1mjiB1 LEU 19 H 0.02 0.67 -0.07 -0.55 8.37 8.45 1mjiB1 LEU 19 HA 0.05 0.02 0.51 -0.75 4.35 4.18 1mjiB1 LEU 19 HB2 0.11 0.20 0.18 -0.04 1.64 2.09 1mjiB1 LEU 19 HB3 0.41 -0.09 -0.03 -0.04 1.64 1.89 1mjiB1 LEU 19 HG 0.13 0.06 -0.06 -0.04 1.64 1.73 1mjiB1 LEU 19 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.96 1mjiB1 LEU 19 HD23 0.39 -0.04 -0.05 -0.04 0.89 1.16 1mjiB1 ILE 20 H 0.10 0.59 -0.05 -0.55 8.25 8.33 1mjiB1 ILE 20 HA 0.38 -0.14 0.40 -0.75 4.18 4.06 1mjiB1 ILE 20 HB 0.04 0.13 0.10 -0.04 1.89 2.12 1mjiB1 ILE 20 HG12 0.14 -0.12 -0.01 -0.04 1.49 1.46 1mjiB1 ILE 20 HG13 0.07 0.37 0.15 -0.04 1.21 1.76 1mjiB1 ILE 20 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 1mjiB1 ILE 20 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 1mjiB1 ARG 21 H -0.01 0.36 -0.40 -0.55 8.46 7.85 1mjiB1 ARG 21 HA -0.05 0.02 0.40 -0.75 4.34 3.97 1mjiB1 ARG 21 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 1mjiB1 ARG 21 HB3 -0.05 0.11 0.20 -0.04 1.80 2.03 1mjiB1 ARG 21 HG2 -0.09 0.05 -0.29 -0.04 1.67 1.30 1mjiB1 ARG 21 HG3 -0.07 -0.06 -0.09 -0.04 1.67 1.42 1mjiB1 ARG 21 HD2 -0.04 0.03 0.03 -0.04 3.22 3.19 1mjiB1 ARG 21 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1mjiB1 ARG 22 H -0.15 0.44 -0.14 -0.55 8.46 8.06 1mjiB1 ARG 22 HA -0.26 0.03 0.42 -0.75 4.34 3.78 1mjiB1 ARG 22 HB2 -0.31 0.07 0.15 -0.04 1.90 1.77 1mjiB1 ARG 22 HB3 -0.65 0.00 0.17 -0.04 1.80 1.28 1mjiB1 ARG 22 HG2 -1.16 -0.02 -0.21 -0.04 1.67 0.25 1mjiB1 ARG 22 HG3 -0.42 -0.03 0.04 -0.04 1.67 1.23 1mjiB1 ARG 22 HD2 -0.33 0.03 -0.01 -0.04 3.22 2.87 1mjiB1 ARG 22 HD3 -0.99 -0.04 -0.03 -0.04 3.22 2.11 1mjiB1 PHE 23 H -0.22 0.61 -0.05 -0.55 8.34 8.13 1mjiB1 PHE 23 HA -0.20 0.18 0.90 -0.75 4.62 4.74 1mjiB1 PHE 23 HB2 -0.92 0.04 0.02 -0.04 3.15 2.24 1mjiB1 PHE 23 HB3 -0.57 -0.06 0.04 -0.04 3.06 2.42 1mjiB1 PHE 23 HD2 0.02 0.06 -0.01 -0.04 7.28 7.31 1mjiB1 PHE 23 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1mjiB1 PHE 23 HZ -0.04 0.02 -0.15 -0.04 7.32 7.11 1mjiB1 GLY 24 H -0.14 0.53 -0.11 -0.55 8.43 8.17 1mjiB1 GLY 24 HA2 -0.07 0.13 0.31 -0.51 4.01 3.87 1mjiB1 GLY 24 HA3 -0.10 0.01 0.43 -0.51 4.01 3.84 1mjiB1 TYR 25 H -0.08 0.11 0.05 -0.55 8.29 7.81 1mjiB1 TYR 25 HA -0.04 0.03 0.44 -0.75 4.56 4.23 1mjiB1 TYR 25 HB2 -0.04 -0.01 0.01 -0.04 3.06 2.98 1mjiB1 TYR 25 HB3 -0.10 0.01 -0.05 -0.04 2.98 2.80 1mjiB1 TYR 25 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.92 1mjiB1 TYR 25 HE2 0.11 -0.01 -0.11 -0.04 6.85 6.80 1mjiB1 GLN 26 H -0.00 0.11 0.20 -0.55 8.47 8.23 1mjiB1 GLN 26 HA -0.05 0.16 0.50 -0.75 4.36 4.23 1mjiB1 GLN 26 HB2 -0.08 -0.06 0.09 -0.04 2.15 2.06 1mjiB1 GLN 26 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 1mjiB1 GLN 26 HG2 -0.03 0.07 0.11 -0.04 2.40 2.52 1mjiB1 GLN 26 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.34 1mjiB1 GLN 26 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1mjiB1 GLN 26 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.61 1mjiB1 ASN 27 H -0.21 0.06 -0.02 -0.55 8.53 7.80 1mjiB1 ASN 27 HA -0.47 0.25 0.92 -0.75 4.76 4.70 1mjiB1 ASN 27 HB2 -1.06 -0.02 0.05 -0.04 2.88 1.81 1mjiB1 ASN 27 HB3 -2.52 -0.04 0.03 -0.04 2.79 0.21 1mjiB1 ASN 27 HD21 -0.11 0.07 -0.09 -0.04 7.03 6.85 1mjiB1 ASN 27 HD22 -0.25 -0.05 -0.04 -0.04 7.74 7.36 1mjiB1 VAL 28 H -0.31 0.22 0.11 -0.55 8.24 7.71 1mjiB1 VAL 28 HA -0.11 0.13 0.34 -0.75 4.13 3.74 1mjiB1 VAL 28 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1mjiB1 VAL 28 HG13 0.21 -0.00 -0.13 -0.04 0.97 1.01 1mjiB1 VAL 28 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 1mjiB1 TRP 29 H -0.58 0.02 -0.42 -0.55 7.97 6.44 1mjiB1 TRP 29 HA 0.01 0.26 0.71 -0.75 4.62 4.86 1mjiB1 TRP 29 HB2 0.02 0.05 0.11 -0.04 3.23 3.37 1mjiB1 TRP 29 HB3 0.03 -0.01 0.00 -0.04 3.23 3.21 1mjiB1 TRP 29 HD1 0.01 0.05 -0.24 -0.04 7.22 7.00 1mjiB1 TRP 29 HE1 0.02 0.01 -0.07 -0.04 10.20 10.13 1mjiB1 TRP 29 HE3 0.03 0.01 -0.02 -0.04 7.59 7.56 1mjiB1 TRP 29 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1mjiB1 TRP 29 HZ3 0.03 0.03 0.01 -0.04 7.13 7.15 1mjiB1 TRP 29 HH2 0.02 0.03 -0.00 -0.04 7.19 7.20 1mjiB1 GLU 30 H -0.33 0.32 -0.29 -0.55 8.60 7.75 1mjiB1 GLU 30 HA -0.02 0.17 0.67 -0.75 4.29 4.35 1mjiB1 GLU 30 HB2 -0.17 0.03 0.03 -0.04 2.09 1.94 1mjiB1 GLU 30 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.99 1mjiB1 GLU 30 HG2 -0.06 0.06 -0.06 -0.04 2.34 2.24 1mjiB1 GLU 30 HG3 -0.65 -0.14 -0.09 -0.04 2.34 1.42 1mjiB1 VAL 31 H -0.30 0.09 -0.27 -0.55 8.24 7.21 1mjiB1 VAL 31 HA -1.25 0.02 0.36 -0.75 4.13 2.51 1mjiB1 VAL 31 HB -0.10 0.07 0.04 -0.04 2.12 2.09 1mjiB1 VAL 31 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 1mjiB1 VAL 31 HG23 -0.20 -0.03 0.01 -0.04 0.95 0.69 1mjiB1 PRO 32 HA -0.03 0.04 0.24 -0.51 4.44 4.18 1mjiB1 PRO 32 HB2 0.02 -0.00 -0.09 -0.04 2.28 2.17 1mjiB1 PRO 32 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 1mjiB1 PRO 32 HG2 0.10 0.05 0.01 -0.04 2.03 2.15 1mjiB1 PRO 32 HG3 0.06 -0.02 0.00 -0.04 2.03 2.03 1mjiB1 PRO 32 HD2 -0.26 0.05 0.17 -0.04 3.68 3.60 1mjiB1 PRO 32 HD3 -0.21 0.15 0.19 -0.04 3.65 3.74 1mjiB1 ARG 33 H -0.01 0.05 0.20 -0.55 8.46 8.15 1mjiB1 ARG 33 HA -0.13 0.16 0.61 -0.75 4.34 4.23 1mjiB1 ARG 33 HB2 -0.17 0.02 0.07 -0.04 1.90 1.78 1mjiB1 ARG 33 HB3 -0.04 0.13 -0.06 -0.04 1.80 1.79 1mjiB1 ARG 33 HG2 0.03 0.11 -0.13 -0.04 1.67 1.64 1mjiB1 ARG 33 HG3 -0.01 -0.09 -0.13 -0.04 1.67 1.40 1mjiB1 ARG 33 HD2 0.05 0.01 -0.06 -0.04 3.22 3.19 1mjiB1 ARG 33 HD3 0.10 0.03 -0.06 -0.04 3.22 3.26 1mjiB1 LEU 34 H -0.28 0.18 0.13 -0.55 8.37 7.85 1mjiB1 LEU 34 HA -0.14 0.10 0.68 -0.75 4.35 4.24 1mjiB1 LEU 34 HB2 -0.57 -0.02 0.14 -0.04 1.64 1.15 1mjiB1 LEU 34 HB3 -0.42 0.05 -0.09 -0.04 1.64 1.14 1mjiB1 LEU 34 HG -0.19 0.03 -0.06 -0.04 1.64 1.37 1mjiB1 LEU 34 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.64 1mjiB1 LEU 34 HD23 -0.47 0.01 -0.05 -0.04 0.89 0.34 1mjiB1 GLU 35 H -0.09 0.59 0.45 -0.55 8.60 9.00 1mjiB1 GLU 35 HA -0.06 0.11 0.75 -0.75 4.29 4.33 1mjiB1 GLU 35 HB2 -0.03 -0.05 -0.10 -0.04 2.09 1.87 1mjiB1 GLU 35 HB3 -0.04 0.06 -0.03 -0.04 1.99 1.93 1mjiB1 GLU 35 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1mjiB1 GLU 35 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1mjiB1 LYS 36 H -0.09 0.41 0.33 -0.55 8.42 8.51 1mjiB1 LYS 36 HA -0.12 0.24 0.56 -0.75 4.32 4.24 1mjiB1 LYS 36 HB2 -0.06 0.01 -0.02 -0.04 1.87 1.75 1mjiB1 LYS 36 HB3 -0.06 0.14 -0.15 -0.04 1.79 1.68 1mjiB1 LYS 36 HG2 -0.04 -0.08 -0.19 -0.04 1.46 1.11 1mjiB1 LYS 36 HG3 -0.04 -0.04 -0.30 -0.04 1.46 1.03 1mjiB1 LYS 36 HD2 -0.04 0.00 -0.17 -0.04 1.69 1.44 1mjiB1 LYS 36 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 1mjiB1 LYS 36 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1mjiB1 LYS 36 HE3 -0.03 -0.02 -0.12 -0.04 2.99 2.78 1mjiB1 VAL 37 H -0.09 0.63 0.31 -0.55 8.24 8.54 1mjiB1 VAL 37 HA -0.02 0.28 1.08 -0.75 4.13 4.72 1mjiB1 VAL 37 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 1mjiB1 VAL 37 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.81 1mjiB1 VAL 37 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.72 1mjiB1 VAL 38 H -0.03 0.57 0.38 -0.55 8.24 8.61 1mjiB1 VAL 38 HA -0.09 0.24 1.24 -0.75 4.13 4.78 1mjiB1 VAL 38 HB -0.04 -0.03 0.16 -0.04 2.12 2.17 1mjiB1 VAL 38 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.71 1mjiB1 VAL 38 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.76 1mjiB1 ILE 39 H -0.12 0.77 0.42 -0.55 8.25 8.77 1mjiB1 ILE 39 HA -0.07 0.24 0.96 -0.75 4.18 4.56 1mjiB1 ILE 39 HB -0.18 -0.09 0.16 -0.04 1.89 1.74 1mjiB1 ILE 39 HG12 -0.33 0.01 -0.13 -0.04 1.49 1.01 1mjiB1 ILE 39 HG13 -0.32 -0.04 -0.23 -0.04 1.21 0.57 1mjiB1 ILE 39 HG23 -0.10 -0.00 -0.21 -0.04 0.93 0.58 1mjiB1 ILE 39 HD13 -0.84 -0.00 -0.08 -0.04 0.88 -0.08 1mjiB1 ASN 40 H -0.03 0.62 0.19 -0.55 8.53 8.77 1mjiB1 ASN 40 HA -0.04 0.24 1.13 -0.75 4.76 5.34 1mjiB1 ASN 40 HB2 -0.03 -0.08 -0.06 -0.04 2.88 2.67 1mjiB1 ASN 40 HB3 -0.02 0.08 0.24 -0.04 2.79 3.05 1mjiB1 ASN 40 HD21 -0.02 -0.08 -0.12 -0.04 7.03 6.76 1mjiB1 ASN 40 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 1mjiB1 GLN 41 H -0.03 0.42 0.16 -0.55 8.47 8.47 1mjiB1 GLN 41 HA -0.01 0.29 0.75 -0.75 4.36 4.64 1mjiB1 GLN 41 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.08 1mjiB1 GLN 41 HB3 -0.02 0.02 -0.07 -0.04 2.02 1.91 1mjiB1 GLN 41 HG2 -0.01 0.08 -0.21 -0.04 2.40 2.22 1mjiB1 GLN 41 HG3 -0.04 -0.05 -0.12 -0.04 2.39 2.14 1mjiB1 GLN 41 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 1mjiB1 GLN 41 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.50 1mjiB1 GLY 42 H -0.00 0.37 0.24 -0.55 8.43 8.50 1mjiB1 GLY 42 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 1mjiB1 GLY 42 HA3 -0.00 0.03 0.42 -0.51 4.01 3.94 1mjiB1 LEU 43 H -0.01 0.29 0.19 -0.55 8.37 8.29 1mjiB1 LEU 43 HA -0.01 0.10 0.79 -0.75 4.35 4.48 1mjiB1 LEU 43 HB2 -0.01 0.08 0.00 -0.04 1.64 1.67 1mjiB1 LEU 43 HB3 -0.01 -0.13 -0.12 -0.04 1.64 1.34 1mjiB1 LEU 43 HG -0.01 0.06 -0.40 -0.04 1.64 1.24 1mjiB1 LEU 43 HD13 -0.01 0.03 -0.29 -0.04 0.93 0.62 1mjiB1 LEU 43 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 1mjiB1 GLY 44 H -0.01 0.30 0.14 -0.55 8.43 8.32 1mjiB1 GLY 44 HA2 -0.00 0.21 0.76 -0.51 4.01 4.47 1mjiB1 GLY 44 HA3 -0.00 0.09 -0.08 -0.51 4.01 3.51 1mjiB1 GLU 45 H -0.01 0.13 0.29 -0.55 8.60 8.46 1mjiB1 GLU 45 HA -0.01 0.24 0.77 -0.75 4.29 4.55 1mjiB1 GLU 45 HB2 -0.01 -0.14 -0.02 -0.04 2.09 1.88 1mjiB1 GLU 45 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 1mjiB1 GLU 45 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.25 1mjiB1 GLU 45 HG3 -0.01 0.37 -0.05 -0.04 2.34 2.61 1mjiB1 ALA 46 H -0.01 0.34 0.18 -0.55 8.40 8.36 1mjiB1 ALA 46 HA -0.01 -0.22 0.13 -0.75 4.34 3.48 1mjiB1 ALA 46 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 1mjiB1 LYS 47 H -0.01 -0.02 -0.87 -0.55 8.42 6.97 1mjiB1 LYS 47 HA -0.01 0.01 0.26 -0.75 4.32 3.83 1mjiB1 LYS 47 HB2 -0.01 -0.06 -0.19 -0.04 1.87 1.57 1mjiB1 LYS 47 HB3 -0.01 0.20 -0.19 -0.04 1.79 1.75 1mjiB1 LYS 47 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 1mjiB1 LYS 47 HG3 -0.01 0.01 0.02 -0.04 1.46 1.43 1mjiB1 LYS 47 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.61 1mjiB1 LYS 47 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1mjiB1 LYS 47 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1mjiB1 LYS 47 HE3 -0.00 0.06 -0.15 -0.04 2.99 2.86 1mjiB1 GLU 48 H -0.01 0.10 0.14 -0.55 8.60 8.28 1mjiB1 GLU 48 HA -0.01 -0.04 0.38 -0.75 4.29 3.87 1mjiB1 GLU 48 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 1mjiB1 GLU 48 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1mjiB1 GLU 48 HG2 -0.01 -0.06 -1.02 -0.04 2.34 1.22 1mjiB1 GLU 48 HG3 -0.01 0.06 0.08 -0.04 2.34 2.43 1mjiB1 ASP 49 H -0.01 0.24 0.07 -0.55 8.40 8.15 1mjiB1 ASP 49 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1mjiB1 ASP 49 HB2 -0.01 0.12 0.25 -0.04 2.71 3.03 1mjiB1 ASP 49 HB3 -0.01 0.42 -0.56 -0.04 2.70 2.51 1mjiB1 ALA 50 H -0.01 0.16 0.10 -0.55 8.40 8.11 1mjiB1 ALA 50 HA -0.01 0.13 0.65 -0.75 4.34 4.36 1mjiB1 ALA 50 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1mjiB1 ARG 51 H -0.01 -0.23 0.21 -0.55 8.46 7.88 1mjiB1 ARG 51 HA -0.01 0.25 0.71 -0.75 4.34 4.53 1mjiB1 ARG 51 HB2 -0.01 -0.06 0.01 -0.04 1.90 1.80 1mjiB1 ARG 51 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 1mjiB1 ARG 51 HG2 -0.01 0.03 0.13 -0.04 1.67 1.77 1mjiB1 ARG 51 HG3 -0.01 0.11 -0.06 -0.04 1.67 1.68 1mjiB1 ARG 51 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1mjiB1 ARG 51 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1mjiB1 ILE 52 H -0.01 0.04 0.22 -0.55 8.25 7.95 1mjiB1 ILE 52 HA -0.02 0.23 0.67 -0.75 4.18 4.30 1mjiB1 ILE 52 HB -0.02 0.14 -0.04 -0.04 1.89 1.93 1mjiB1 ILE 52 HG12 -0.02 -0.08 0.00 -0.04 1.49 1.35 1mjiB1 ILE 52 HG13 -0.02 0.13 -0.07 -0.04 1.21 1.20 1mjiB1 ILE 52 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 1mjiB1 ILE 52 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.75 1mjiB1 LEU 53 H -0.01 -0.08 -0.02 -0.55 8.37 7.71 1mjiB1 LEU 53 HA -0.02 0.13 0.48 -0.75 4.35 4.19 1mjiB1 LEU 53 HB2 -0.01 0.35 0.03 -0.04 1.64 1.97 1mjiB1 LEU 53 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1mjiB1 LEU 53 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 1mjiB1 LEU 53 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 1mjiB1 LEU 53 HD23 -0.01 0.04 0.03 -0.04 0.89 0.90 1mjiB1 GLU 54 H -0.01 -0.02 -0.68 -0.55 8.60 7.34 1mjiB1 GLU 54 HA -0.02 0.18 0.62 -0.75 4.29 4.33 1mjiB1 GLU 54 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 1mjiB1 GLU 54 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1mjiB1 GLU 54 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1mjiB1 GLU 54 HG3 -0.01 0.06 -0.33 -0.04 2.34 2.02 1mjiB1 LYS 55 H -0.02 0.11 -0.29 -0.55 8.42 7.67 1mjiB1 LYS 55 HA -0.02 0.15 0.54 -0.75 4.32 4.24 1mjiB1 LYS 55 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 1mjiB1 LYS 55 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 1mjiB1 LYS 55 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 1mjiB1 LYS 55 HG3 -0.02 0.29 0.17 -0.04 1.46 1.87 1mjiB1 LYS 55 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.61 1mjiB1 LYS 55 HD3 -0.03 0.05 0.05 -0.04 1.68 1.71 1mjiB1 LYS 55 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1mjiB1 LYS 55 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1mjiB1 ALA 56 H -0.02 0.11 -0.47 -0.55 8.40 7.48 1mjiB1 ALA 56 HA -0.02 0.15 0.52 -0.75 4.34 4.24 1mjiB1 ALA 56 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 1mjiB1 ALA 57 H -0.02 0.26 -0.34 -0.55 8.40 7.75 1mjiB1 ALA 57 HA -0.03 0.06 0.38 -0.75 4.34 4.00 1mjiB1 ALA 57 HB3 -0.02 0.06 0.08 -0.04 1.41 1.48 1mjiB1 GLN 58 H -0.02 0.44 -0.28 -0.55 8.47 8.06 1mjiB1 GLN 58 HA -0.02 0.06 0.36 -0.75 4.36 4.00 1mjiB1 GLN 58 HB2 -0.01 0.07 0.10 -0.04 2.15 2.26 1mjiB1 GLN 58 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.02 1mjiB1 GLN 58 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.34 1mjiB1 GLN 58 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1mjiB1 GLN 58 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1mjiB1 GLN 58 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1mjiB1 GLU 59 H -0.03 0.01 -1.19 -0.55 8.60 6.85 1mjiB1 GLU 59 HA -0.02 0.06 0.42 -0.75 4.29 4.00 1mjiB1 GLU 59 HB2 -0.02 0.36 0.34 -0.04 2.09 2.72 1mjiB1 GLU 59 HB3 -0.03 0.27 0.28 -0.04 1.99 2.46 1mjiB1 GLU 59 HG2 -0.03 -0.08 -0.11 -0.04 2.34 2.09 1mjiB1 GLU 59 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1mjiB1 LEU 60 H -0.05 0.62 0.08 -0.55 8.37 8.47 1mjiB1 LEU 60 HA -0.11 0.03 0.46 -0.75 4.35 3.98 1mjiB1 LEU 60 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 1mjiB1 LEU 60 HB3 -0.06 0.07 0.05 -0.04 1.64 1.66 1mjiB1 LEU 60 HG -0.11 -0.01 -0.06 -0.04 1.64 1.41 1mjiB1 LEU 60 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.72 1mjiB1 LEU 60 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 1mjiB1 ALA 61 H -0.04 0.42 -0.41 -0.55 8.40 7.82 1mjiB1 ALA 61 HA -0.05 0.26 0.46 -0.75 4.34 4.26 1mjiB1 ALA 61 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1mjiB1 LEU 62 H -0.03 0.35 -0.48 -0.55 8.37 7.66 1mjiB1 LEU 62 HA -0.01 0.10 0.63 -0.75 4.35 4.32 1mjiB1 LEU 62 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 1mjiB1 LEU 62 HB3 -0.01 0.11 0.08 -0.04 1.64 1.78 1mjiB1 LEU 62 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 1mjiB1 LEU 62 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1mjiB1 LEU 62 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 1mjiB1 ILE 63 H -0.07 0.23 -0.20 -0.55 8.25 7.67 1mjiB1 ILE 63 HA -0.04 0.04 0.45 -0.75 4.18 3.87 1mjiB1 ILE 63 HB -0.18 0.05 0.15 -0.04 1.89 1.86 1mjiB1 ILE 63 HG12 -0.21 -0.11 0.02 -0.04 1.49 1.14 1mjiB1 ILE 63 HG13 -0.11 0.21 0.07 -0.04 1.21 1.35 1mjiB1 ILE 63 HG23 -0.50 -0.01 -0.13 -0.04 0.93 0.25 1mjiB1 ILE 63 HD13 -0.29 -0.04 -0.07 -0.04 0.88 0.44 1mjiB1 THR 64 H -0.06 0.29 -0.26 -0.55 8.28 7.70 1mjiB1 THR 64 HA 0.04 0.20 0.84 -0.75 4.39 4.71 1mjiB1 THR 64 HB -0.17 -0.06 0.00 -0.04 4.32 4.05 1mjiB1 THR 64 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 1mjiB1 GLY 65 H -0.02 0.28 -0.20 -0.55 8.43 7.95 1mjiB1 GLY 65 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1mjiB1 GLY 65 HA3 0.02 0.09 0.62 -0.51 4.01 4.23 1mjiB1 GLN 66 H -0.04 0.11 -0.14 -0.55 8.47 7.85 1mjiB1 GLN 66 HA -0.02 0.16 0.73 -0.75 4.36 4.47 1mjiB1 GLN 66 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 1mjiB1 GLN 66 HB3 -0.02 0.08 -0.25 -0.04 2.02 1.79 1mjiB1 GLN 66 HG2 -0.06 -0.00 -0.24 -0.04 2.40 2.06 1mjiB1 GLN 66 HG3 -0.06 0.02 -0.34 -0.04 2.39 1.97 1mjiB1 GLN 66 HE21 -0.04 0.14 0.05 -0.04 6.97 7.07 1mjiB1 GLN 66 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.56 1mjiB1 LYS 67 H -0.02 0.11 0.12 -0.55 8.42 8.07 1mjiB1 LYS 67 HA -0.03 0.08 0.43 -0.75 4.32 4.05 1mjiB1 LYS 67 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1mjiB1 LYS 67 HB3 -0.02 -0.04 0.18 -0.04 1.79 1.87 1mjiB1 LYS 67 HG2 -0.02 0.28 -0.16 -0.04 1.46 1.52 1mjiB1 LYS 67 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 1mjiB1 LYS 67 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1mjiB1 LYS 67 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1mjiB1 LYS 67 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1mjiB1 LYS 67 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1mjiB1 PRO 68 HA -0.05 0.12 0.40 -0.51 4.44 4.39 1mjiB1 PRO 68 HB2 -0.04 -0.06 -0.02 -0.04 2.28 2.12 1mjiB1 PRO 68 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 1mjiB1 PRO 68 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1mjiB1 PRO 68 HG3 -0.06 0.08 -0.10 -0.04 2.03 1.91 1mjiB1 PRO 68 HD2 -0.03 -0.02 0.15 -0.04 3.68 3.74 1mjiB1 PRO 68 HD3 -0.04 0.31 0.31 -0.04 3.65 4.19 1mjiB1 ALA 69 H -0.04 0.47 0.40 -0.55 8.40 8.68 1mjiB1 ALA 69 HA -0.02 0.13 0.87 -0.75 4.34 4.56 1mjiB1 ALA 69 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 1mjiB1 VAL 70 H -0.02 0.16 0.13 -0.55 8.24 7.96 1mjiB1 VAL 70 HA -0.02 0.25 0.90 -0.75 4.13 4.51 1mjiB1 VAL 70 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 1mjiB1 VAL 70 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 1mjiB1 VAL 70 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.86 1mjiB1 THR 71 H -0.02 0.60 0.20 -0.55 8.28 8.51 1mjiB1 THR 71 HA -0.01 0.10 0.62 -0.75 4.39 4.35 1mjiB1 THR 71 HB -0.01 0.05 -0.05 -0.04 4.32 4.27 1mjiB1 THR 71 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 1mjiB1 ARG 72 H -0.01 0.19 0.15 -0.55 8.46 8.24 1mjiB1 ARG 72 HA -0.01 0.10 0.95 -0.75 4.34 4.63 1mjiB1 ARG 72 HB2 -0.01 -0.01 -0.11 -0.04 1.90 1.73 1mjiB1 ARG 72 HB3 -0.01 0.15 -0.17 -0.04 1.80 1.72 1mjiB1 ARG 72 HG2 -0.01 -0.08 -0.38 -0.04 1.67 1.17 1mjiB1 ARG 72 HG3 -0.01 0.07 -0.41 -0.04 1.67 1.28 1mjiB1 ARG 72 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 1mjiB1 ARG 72 HD3 -0.01 0.10 -0.08 -0.04 3.22 3.20 1mjiB1 ALA 73 H -0.01 0.37 -0.03 -0.55 8.40 8.19 1mjiB1 ALA 73 HA -0.01 0.05 0.67 -0.75 4.34 4.30 1mjiB1 ALA 73 HB3 -0.00 -0.05 0.09 -0.04 1.41 1.41 1mjiB1 LYS 74 H -0.00 0.10 0.12 -0.55 8.42 8.09 1mjiB1 LYS 74 HA -0.00 -0.01 0.29 -0.75 4.32 3.84 1mjiB1 LYS 74 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.84 1mjiB1 LYS 74 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.72 1mjiB1 LYS 74 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1mjiB1 LYS 74 HG3 -0.00 0.01 0.12 -0.04 1.46 1.55 1mjiB1 LYS 74 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1mjiB1 LYS 74 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1mjiB1 LYS 74 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1mjiB1 LYS 74 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1mjiB1 LYS 75 H -0.00 0.09 0.11 -0.55 8.42 8.07 1mjiB1 LYS 75 HA 0.00 0.07 0.66 -0.75 4.32 4.30 1mjiB1 LYS 75 HB2 0.00 -0.03 0.25 -0.04 1.87 2.05 1mjiB1 LYS 75 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 1mjiB1 LYS 75 HG2 -0.00 0.28 0.12 -0.04 1.46 1.82 1mjiB1 LYS 75 HG3 -0.00 -0.10 0.13 -0.04 1.46 1.45 1mjiB1 LYS 75 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.68 1mjiB1 LYS 75 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1mjiB1 LYS 75 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 1mjiB1 LYS 75 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1mjiB1 SER 76 H 0.01 0.24 0.05 -0.55 8.46 8.21 1mjiB1 SER 76 HA 0.01 0.13 0.60 -0.75 4.49 4.47 1mjiB1 SER 76 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 1mjiB1 SER 76 HB3 0.00 0.07 -0.20 -0.04 3.93 3.76 1mjiB1 ILE 77 H 0.01 0.08 -0.00 -0.55 8.25 7.79 1mjiB1 ILE 77 HA 0.03 0.04 0.39 -0.75 4.18 3.88 1mjiB1 ILE 77 HB 0.04 -0.03 -0.25 -0.04 1.89 1.61 1mjiB1 ILE 77 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.31 1mjiB1 ILE 77 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1mjiB1 ILE 77 HG23 0.03 -0.07 -0.07 -0.04 0.93 0.78 1mjiB1 ILE 77 HD13 0.01 0.03 -0.07 -0.04 0.88 0.81 1mjiB1 SER 78 H 0.07 0.05 0.08 -0.55 8.46 8.11 1mjiB1 SER 78 HA 0.05 0.20 0.53 -0.75 4.49 4.51 1mjiB1 SER 78 HB2 0.19 -0.14 0.25 -0.04 3.95 4.21 1mjiB1 SER 78 HB3 0.14 0.03 0.17 -0.04 3.93 4.24 1mjiB1 ASN 79 H 0.23 0.02 0.15 -0.55 8.53 8.39 1mjiB1 ASN 79 HA -0.05 0.28 0.89 -0.75 4.76 5.12 1mjiB1 ASN 79 HB2 -0.06 0.01 -0.06 -0.04 2.88 2.73 1mjiB1 ASN 79 HB3 -0.39 -0.00 0.01 -0.04 2.79 2.36 1mjiB1 ASN 79 HD21 -0.13 0.00 0.02 -0.04 7.03 6.88 1mjiB1 ASN 79 HD22 -0.14 -0.01 -0.00 -0.04 7.74 7.55 1mjiB1 PHE 80 H 0.39 -0.03 0.03 -0.55 8.34 8.18 1mjiB1 PHE 80 HA -0.00 0.21 0.76 -0.75 4.62 4.83 1mjiB1 PHE 80 HB2 -0.00 -0.02 0.20 -0.04 3.15 3.29 1mjiB1 PHE 80 HB3 -0.00 0.08 0.06 -0.04 3.06 3.15 1mjiB1 PHE 80 HD2 -0.00 -0.09 0.05 -0.04 7.28 7.20 1mjiB1 PHE 80 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1mjiB1 PHE 80 HZ -0.00 0.03 -0.01 -0.04 7.32 7.29 1mjiB1 LYS 81 H 0.02 0.29 -0.13 -0.55 8.42 8.05 1mjiB1 LYS 81 HA 0.05 -0.04 0.23 -0.75 4.32 3.80 1mjiB1 LYS 81 HB2 0.00 0.06 0.03 -0.04 1.87 1.93 1mjiB1 LYS 81 HB3 0.01 0.02 0.15 -0.04 1.79 1.93 1mjiB1 LYS 81 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1mjiB1 LYS 81 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 1mjiB1 LYS 81 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1mjiB1 LYS 81 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 1mjiB1 LYS 81 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 1mjiB1 LYS 81 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 1mjiB1 LEU 82 H 0.05 0.20 0.14 -0.55 8.37 8.21 1mjiB1 LEU 82 HA 0.03 0.12 0.70 -0.75 4.35 4.44 1mjiB1 LEU 82 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 1mjiB1 LEU 82 HB3 0.02 -0.04 0.23 -0.04 1.64 1.82 1mjiB1 LEU 82 HG 0.06 0.04 -0.34 -0.04 1.64 1.36 1mjiB1 LEU 82 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1mjiB1 LEU 82 HD23 0.02 0.01 0.07 -0.04 0.89 0.95 1mjiB1 ARG 83 H 0.02 0.07 -0.06 -0.55 8.46 7.93 1mjiB1 ARG 83 HA 0.01 0.03 0.30 -0.75 4.34 3.93 1mjiB1 ARG 83 HB2 0.01 0.27 -0.11 -0.04 1.90 2.02 1mjiB1 ARG 83 HB3 0.00 -0.05 0.03 -0.04 1.80 1.75 1mjiB1 ARG 83 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 1mjiB1 ARG 83 HG3 0.00 0.01 -0.02 -0.04 1.67 1.63 1mjiB1 ARG 83 HD2 0.01 -0.33 -0.41 -0.04 3.22 2.45 1mjiB1 ARG 83 HD3 0.01 0.06 -0.17 -0.04 3.22 3.08 1mjiB1 LYS 84 H 0.00 0.19 0.01 -0.55 8.42 8.07 1mjiB1 LYS 84 HA 0.01 0.18 0.93 -0.75 4.32 4.68 1mjiB1 LYS 84 HB2 0.00 0.07 0.22 -0.04 1.87 2.13 1mjiB1 LYS 84 HB3 0.01 -0.11 0.22 -0.04 1.79 1.86 1mjiB1 LYS 84 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 1mjiB1 LYS 84 HG3 0.01 -0.08 -0.25 -0.04 1.46 1.09 1mjiB1 LYS 84 HD2 0.00 0.06 -0.02 -0.04 1.69 1.70 1mjiB1 LYS 84 HD3 0.01 -0.03 -0.29 -0.04 1.68 1.32 1mjiB1 LYS 84 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1mjiB1 LYS 84 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 1mjiB1 GLY 85 H 0.00 0.10 -0.08 -0.55 8.43 7.91 1mjiB1 GLY 85 HA2 -0.00 -0.10 0.44 -0.51 4.01 3.83 1mjiB1 GLY 85 HA3 -0.00 0.37 0.42 -0.51 4.01 4.29 1mjiB1 MET 86 H -0.00 0.07 0.14 -0.55 8.47 8.13 1mjiB1 MET 86 HA -0.00 0.18 0.66 -0.75 4.52 4.60 1mjiB1 MET 86 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1mjiB1 MET 86 HB3 -0.01 0.05 0.19 -0.04 2.03 2.23 1mjiB1 MET 86 HG2 -0.00 0.03 -0.05 -0.04 2.63 2.57 1mjiB1 MET 86 HG3 -0.00 -0.09 -0.05 -0.04 2.56 2.38 1mjiB1 MET 86 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1mjiB1 PRO 87 HA -0.01 0.18 0.64 -0.51 4.44 4.75 1mjiB1 PRO 87 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 1mjiB1 PRO 87 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1mjiB1 PRO 87 HG2 -0.01 -0.04 0.17 -0.04 2.03 2.11 1mjiB1 PRO 87 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 1mjiB1 PRO 87 HD2 -0.01 0.04 0.25 -0.04 3.68 3.92 1mjiB1 PRO 87 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 1mjiB1 ILE 88 H -0.01 0.80 0.46 -0.55 8.25 8.94 1mjiB1 ILE 88 HA -0.01 0.13 0.86 -0.75 4.18 4.40 1mjiB1 ILE 88 HB -0.01 0.03 -0.12 -0.04 1.89 1.76 1mjiB1 ILE 88 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.34 1mjiB1 ILE 88 HG13 -0.01 0.05 -0.15 -0.04 1.21 1.06 1mjiB1 ILE 88 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1mjiB1 ILE 88 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.69 1mjiB1 GLY 89 H -0.01 0.31 0.24 -0.55 8.43 8.42 1mjiB1 GLY 89 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 1mjiB1 GLY 89 HA3 -0.02 0.19 0.55 -0.51 4.01 4.23 1mjiB1 LEU 90 H -0.02 0.66 0.35 -0.55 8.37 8.82 1mjiB1 LEU 90 HA -0.03 0.28 1.04 -0.75 4.35 4.89 1mjiB1 LEU 90 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 1mjiB1 LEU 90 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 1mjiB1 LEU 90 HG -0.02 -0.06 -0.25 -0.04 1.64 1.27 1mjiB1 LEU 90 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1mjiB1 LEU 90 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1mjiB1 ARG 91 H -0.04 0.51 0.42 -0.55 8.46 8.80 1mjiB1 ARG 91 HA -0.05 0.43 1.01 -0.75 4.34 4.97 1mjiB1 ARG 91 HB2 -0.03 0.02 -0.11 -0.04 1.90 1.73 1mjiB1 ARG 91 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 1mjiB1 ARG 91 HG2 -0.05 -0.03 -0.36 -0.04 1.67 1.19 1mjiB1 ARG 91 HG3 -0.04 0.08 -0.05 -0.04 1.67 1.61 1mjiB1 ARG 91 HD2 -0.03 -0.02 -0.14 -0.04 3.22 2.99 1mjiB1 ARG 91 HD3 -0.03 -0.00 -0.11 -0.04 3.22 3.04 1mjiB1 VAL 92 H -0.09 0.61 0.34 -0.55 8.24 8.55 1mjiB1 VAL 92 HA -0.07 0.17 0.88 -0.75 4.13 4.35 1mjiB1 VAL 92 HB -0.16 -0.03 0.05 -0.04 2.12 1.95 1mjiB1 VAL 92 HG13 -0.11 0.01 -0.27 -0.04 0.97 0.55 1mjiB1 VAL 92 HG23 -0.09 0.02 -0.28 -0.04 0.95 0.56 1mjiB1 THR 93 H -0.07 0.22 0.09 -0.55 8.28 7.98 1mjiB1 THR 93 HA -0.08 0.18 0.96 -0.75 4.39 4.69 1mjiB1 THR 93 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 1mjiB1 THR 93 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 1mjiB1 LEU 94 H -0.12 0.83 0.33 -0.55 8.37 8.87 1mjiB1 LEU 94 HA -0.08 0.12 0.87 -0.75 4.35 4.52 1mjiB1 LEU 94 HB2 -0.14 -0.04 0.15 -0.04 1.64 1.57 1mjiB1 LEU 94 HB3 -0.08 0.01 -0.06 -0.04 1.64 1.47 1mjiB1 LEU 94 HG -0.25 -0.03 -0.12 -0.04 1.64 1.19 1mjiB1 LEU 94 HD13 -0.40 0.03 -0.02 -0.04 0.93 0.50 1mjiB1 LEU 94 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1mjiB1 ARG 95 H -0.04 0.22 0.23 -0.55 8.46 8.32 1mjiB1 ARG 95 HA -0.10 0.22 0.85 -0.75 4.34 4.55 1mjiB1 ARG 95 HB2 -0.02 -0.05 0.02 -0.04 1.90 1.81 1mjiB1 ARG 95 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 1mjiB1 ARG 95 HG2 -0.05 0.15 -0.03 -0.04 1.67 1.69 1mjiB1 ARG 95 HG3 -0.05 -0.06 -0.46 -0.04 1.67 1.06 1mjiB1 ARG 95 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1mjiB1 ARG 95 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1mjiB1 ARG 96 H -0.05 0.20 0.10 -0.55 8.46 8.16 1mjiB1 ARG 96 HA 0.17 0.07 0.34 -0.75 4.34 4.16 1mjiB1 ARG 96 HB2 0.07 0.12 -0.10 -0.04 1.90 1.95 1mjiB1 ARG 96 HB3 0.14 -0.16 0.25 -0.04 1.80 1.99 1mjiB1 ARG 96 HG2 0.10 0.05 0.08 -0.04 1.67 1.85 1mjiB1 ARG 96 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1mjiB1 ARG 96 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1mjiB1 ARG 96 HD3 0.06 -0.02 0.03 -0.04 3.22 3.26 1mjiB1 ASP 97 H 0.20 0.09 0.19 -0.55 8.40 8.33 1mjiB1 ASP 97 HA 0.51 0.01 0.37 -0.75 4.63 4.76 1mjiB1 ASP 97 HB2 0.12 -0.01 0.17 -0.04 2.71 2.95 1mjiB1 ASP 97 HB3 0.14 0.04 -0.02 -0.04 2.70 2.82 1mjiB1 ARG 98 H 0.09 0.13 -0.12 -0.55 8.46 8.00 1mjiB1 ARG 98 HA 0.10 0.06 0.30 -0.75 4.34 4.05 1mjiB1 ARG 98 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 1mjiB1 ARG 98 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 1mjiB1 ARG 98 HG2 0.04 0.14 0.09 -0.04 1.67 1.90 1mjiB1 ARG 98 HG3 0.05 -0.10 0.03 -0.04 1.67 1.61 1mjiB1 ARG 98 HD2 -0.01 -0.00 -0.13 -0.04 3.22 3.04 1mjiB1 ARG 98 HD3 0.01 0.12 -0.02 -0.04 3.22 3.28 1mjiB1 TRP 100 HA 0.09 -0.07 0.27 -0.75 4.62 4.16 1mjiB1 TRP 100 HB2 0.07 0.13 0.12 -0.04 3.23 3.51 1mjiB1 TRP 100 HB3 0.08 -0.17 -0.04 -0.04 3.23 3.06 1mjiB1 TRP 100 HD1 0.06 -0.08 -0.41 -0.04 7.22 6.76 1mjiB1 TRP 100 HE1 0.08 -0.02 -0.06 -0.04 10.20 10.16 1mjiB1 TRP 100 HE3 0.09 -0.06 -0.12 -0.04 7.59 7.46 1mjiB1 TRP 100 HZ2 -0.12 0.04 0.02 -0.04 7.44 7.34 1mjiB1 TRP 100 HZ3 0.05 0.08 -0.08 -0.04 7.13 7.15 1mjiB1 TRP 100 HH2 -0.46 0.01 0.03 -0.04 7.19 6.73 1mjiB1 ILE 101 H 0.28 0.71 -0.31 -0.55 8.25 8.38 1mjiB1 ILE 101 HA 0.16 0.05 0.37 -0.75 4.18 4.00 1mjiB1 ILE 101 HB 0.15 0.12 0.04 -0.04 1.89 2.16 1mjiB1 ILE 101 HG12 0.12 -0.02 -0.10 -0.04 1.49 1.44 1mjiB1 ILE 101 HG13 0.19 0.21 0.02 -0.04 1.21 1.59 1mjiB1 ILE 101 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 1mjiB1 ILE 101 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1mjiB1 PHE 102 H 0.26 0.37 0.11 -0.55 8.34 8.53 1mjiB1 PHE 102 HA 0.06 0.13 0.62 -0.75 4.62 4.68 1mjiB1 PHE 102 HB2 0.01 0.16 0.14 -0.04 3.15 3.42 1mjiB1 PHE 102 HB3 0.01 -0.00 0.06 -0.04 3.06 3.09 1mjiB1 PHE 102 HD2 0.00 0.09 -0.11 -0.04 7.28 7.23 1mjiB1 PHE 102 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 1mjiB1 PHE 102 HZ 0.10 -0.02 -0.08 -0.04 7.32 7.28 1mjiB1 LEU 103 H 0.17 0.21 -0.13 -0.55 8.37 8.08 1mjiB1 LEU 103 HA -0.14 0.04 0.47 -0.75 4.35 3.98 1mjiB1 LEU 103 HB2 0.16 0.07 0.12 -0.04 1.64 1.96 1mjiB1 LEU 103 HB3 0.16 0.03 -0.08 -0.04 1.64 1.71 1mjiB1 LEU 103 HG 0.33 0.00 -0.04 -0.04 1.64 1.88 1mjiB1 LEU 103 HD13 0.23 -0.01 -0.11 -0.04 0.93 1.00 1mjiB1 LEU 103 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1mjiB1 GLU 104 H 0.09 0.52 -0.16 -0.55 8.60 8.51 1mjiB1 GLU 104 HA 0.01 0.06 0.46 -0.75 4.29 4.07 1mjiB1 GLU 104 HB2 0.10 -0.16 0.11 -0.04 2.09 2.10 1mjiB1 GLU 104 HB3 0.09 0.14 0.19 -0.04 1.99 2.37 1mjiB1 GLU 104 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.15 1mjiB1 GLU 104 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 1mjiB1 LYS 105 H -0.04 0.46 -0.12 -0.55 8.42 8.17 1mjiB1 LYS 105 HA -0.05 0.05 0.43 -0.75 4.32 4.00 1mjiB1 LYS 105 HB2 0.02 0.08 0.17 -0.04 1.87 2.11 1mjiB1 LYS 105 HB3 -0.06 0.10 0.23 -0.04 1.79 2.02 1mjiB1 LYS 105 HG2 0.07 -0.08 -0.21 -0.04 1.46 1.20 1mjiB1 LYS 105 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 1mjiB1 LYS 105 HD2 0.20 0.08 0.06 -0.04 1.69 1.99 1mjiB1 LYS 105 HD3 0.28 -0.11 0.04 -0.04 1.68 1.85 1mjiB1 LYS 105 HE2 0.08 -0.07 0.03 -0.04 2.99 2.99 1mjiB1 LYS 105 HE3 0.08 0.07 0.06 -0.04 2.99 3.16 1mjiB1 LEU 106 H -0.33 0.60 -0.17 -0.55 8.37 7.92 1mjiB1 LEU 106 HA -0.31 -0.03 0.41 -0.75 4.35 3.67 1mjiB1 LEU 106 HB2 -0.79 0.14 0.15 -0.04 1.64 1.09 1mjiB1 LEU 106 HB3 -0.37 0.11 0.13 -0.04 1.64 1.47 1mjiB1 LEU 106 HG -0.29 -0.01 -0.22 -0.04 1.64 1.08 1mjiB1 LEU 106 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 1mjiB1 LEU 106 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 1mjiB1 LEU 107 H -0.23 0.42 -0.31 -0.55 8.37 7.71 1mjiB1 LEU 107 HA -0.28 0.09 1.00 -0.75 4.35 4.41 1mjiB1 LEU 107 HB2 -0.21 0.06 0.07 -0.04 1.64 1.52 1mjiB1 LEU 107 HB3 -0.40 -0.07 0.01 -0.04 1.64 1.15 1mjiB1 LEU 107 HG -0.24 0.47 0.18 -0.04 1.64 2.00 1mjiB1 LEU 107 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 1mjiB1 LEU 107 HD23 -0.51 -0.02 -0.16 -0.04 0.89 0.15 1mjiB1 ASN 108 H -0.13 0.43 -0.01 -0.55 8.53 8.27 1mjiB1 ASN 108 HA -0.09 0.19 0.94 -0.75 4.76 5.04 1mjiB1 ASN 108 HB2 -0.05 0.14 0.10 -0.04 2.88 3.03 1mjiB1 ASN 108 HB3 -0.04 -0.08 0.16 -0.04 2.79 2.79 1mjiB1 ASN 108 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 1mjiB1 ASN 108 HD22 -0.05 0.10 -0.02 -0.04 7.74 7.73 1mjiB1 VAL 109 H -0.16 0.14 -0.14 -0.55 8.24 7.52 1mjiB1 VAL 109 HA -0.11 0.13 0.82 -0.75 4.13 4.22 1mjiB1 VAL 109 HB -0.09 0.08 0.21 -0.04 2.12 2.28 1mjiB1 VAL 109 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.78 1mjiB1 VAL 109 HG23 -0.04 -0.02 -0.13 -0.04 0.95 0.71 1mjiB1 ALA 110 H -0.26 0.54 0.26 -0.55 8.40 8.39 1mjiB1 ALA 110 HA -0.45 0.31 0.58 -0.75 4.34 4.02 1mjiB1 ALA 110 HB3 -0.73 -0.03 0.10 -0.04 1.41 0.71 1mjiB1 LEU 111 H -0.33 0.43 0.11 -0.55 8.37 8.03 1mjiB1 LEU 111 HA -0.51 0.01 0.55 -0.75 4.35 3.65 1mjiB1 LEU 111 HB2 -0.36 0.07 0.20 -0.04 1.64 1.51 1mjiB1 LEU 111 HB3 -0.70 -0.03 -0.01 -0.04 1.64 0.86 1mjiB1 LEU 111 HG -0.33 0.17 -0.02 -0.04 1.64 1.42 1mjiB1 LEU 111 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1mjiB1 LEU 111 HD23 -0.40 -0.03 -0.06 -0.04 0.89 0.36 1mjiB1 PRO 112 HA -0.17 0.09 0.47 -0.51 4.44 4.31 1mjiB1 PRO 112 HB2 -0.12 0.09 -0.13 -0.04 2.28 2.08 1mjiB1 PRO 112 HB3 -0.09 -0.02 0.01 -0.04 2.02 1.87 1mjiB1 PRO 112 HG2 -0.12 0.06 -0.26 -0.04 2.03 1.67 1mjiB1 PRO 112 HG3 -0.14 0.05 -0.05 -0.04 2.03 1.85 1mjiB1 PRO 112 HD2 -0.21 -0.01 -0.64 -0.04 3.68 2.78 1mjiB1 PRO 112 HD3 -0.25 0.07 -0.11 -0.04 3.65 3.31 1mjiB1 ARG 113 H -0.20 0.34 -0.45 -0.55 8.46 7.60 1mjiB1 ARG 113 HA -0.09 0.03 0.45 -0.75 4.34 3.97 1mjiB1 ARG 113 HB2 -0.18 0.07 0.13 -0.04 1.90 1.88 1mjiB1 ARG 113 HB3 -0.10 -0.02 0.20 -0.04 1.80 1.83 1mjiB1 ARG 113 HG2 -0.08 -0.12 0.02 -0.04 1.67 1.45 1mjiB1 ARG 113 HG3 -0.13 0.20 0.09 -0.04 1.67 1.79 1mjiB1 ARG 113 HD2 -0.10 -0.10 -0.06 -0.04 3.22 2.92 1mjiB1 ARG 113 HD3 -0.17 0.24 0.03 -0.04 3.22 3.28 1mjiB1 ILE 114 H -0.20 0.35 -0.78 -0.55 8.25 7.07 1mjiB1 ILE 114 HA -0.07 0.07 0.76 -0.75 4.18 4.19 1mjiB1 ILE 114 HB -0.28 0.18 0.13 -0.04 1.89 1.89 1mjiB1 ILE 114 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 1mjiB1 ILE 114 HG13 -0.24 0.21 -0.02 -0.04 1.21 1.12 1mjiB1 ILE 114 HG23 0.11 -0.05 -0.11 -0.04 0.93 0.83 1mjiB1 ILE 114 HD13 -0.23 -0.05 0.02 -0.04 0.88 0.58 1mjiB1 ARG 115 H 0.00 0.14 0.13 -0.55 8.46 8.18 1mjiB1 ARG 115 HA 0.02 0.17 0.71 -0.75 4.34 4.49 1mjiB1 ARG 115 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 1mjiB1 ARG 115 HB3 0.01 -0.03 0.05 -0.04 1.80 1.80 1mjiB1 ARG 115 HG2 -0.01 0.05 -0.07 -0.04 1.67 1.60 1mjiB1 ARG 115 HG3 -0.01 0.10 -0.03 -0.04 1.67 1.68 1mjiB1 ARG 115 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1mjiB1 ARG 115 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 1mjiB1 ASP 116 H 0.04 0.19 0.15 -0.55 8.40 8.24 1mjiB1 ASP 116 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1mjiB1 ASP 116 HB2 0.04 0.16 0.12 -0.04 2.71 2.99 1mjiB1 ASP 116 HB3 0.02 -0.04 0.11 -0.04 2.70 2.74 1mjiB1 PHE 117 H 0.18 0.10 -0.86 -0.55 8.34 7.21 1mjiB1 PHE 117 HA -0.01 -0.09 0.24 -0.75 4.62 4.00 1mjiB1 PHE 117 HB2 -0.03 0.11 -0.09 -0.04 3.15 3.09 1mjiB1 PHE 117 HB3 -0.03 0.02 -0.03 -0.04 3.06 2.98 1mjiB1 PHE 117 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 1mjiB1 PHE 117 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 1mjiB1 PHE 117 HZ -0.07 -0.06 -0.20 -0.04 7.32 6.94 1mjiB1 ARG 118 H -0.44 0.01 0.18 -0.55 8.46 7.65 1mjiB1 ARG 118 HA -0.18 0.16 0.73 -0.75 4.34 4.29 1mjiB1 ARG 118 HB2 -0.13 0.03 0.13 -0.04 1.90 1.90 1mjiB1 ARG 118 HB3 -0.24 -0.10 0.22 -0.04 1.80 1.64 1mjiB1 ARG 118 HG2 -0.12 -0.02 -0.19 -0.04 1.67 1.29 1mjiB1 ARG 118 HG3 -0.09 0.03 0.02 -0.04 1.67 1.60 1mjiB1 ARG 118 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1mjiB1 ARG 118 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1mjiB1 GLY 119 H -0.74 0.23 0.23 -0.55 8.43 7.60 1mjiB1 GLY 119 HA2 -0.67 0.15 0.27 -0.51 4.01 3.26 1mjiB1 GLY 119 HA3 -0.23 0.09 0.31 -0.51 4.01 3.67 1mjiB1 LEU 120 H -0.01 0.48 0.38 -0.55 8.37 8.67 1mjiB1 LEU 120 HA 0.14 0.16 0.86 -0.75 4.35 4.75 1mjiB1 LEU 120 HB2 -0.18 -0.07 -0.15 -0.04 1.64 1.20 1mjiB1 LEU 120 HB3 0.29 0.03 -0.04 -0.04 1.64 1.88 1mjiB1 LEU 120 HG 0.02 0.14 -0.17 -0.04 1.64 1.59 1mjiB1 LEU 120 HD13 -0.28 -0.01 -0.17 -0.04 0.93 0.43 1mjiB1 LEU 120 HD23 0.20 0.02 -0.08 -0.04 0.89 0.98 1mjiB1 ASN 121 H 0.22 0.18 0.19 -0.55 8.53 8.58 1mjiB1 ASN 121 HA 0.17 0.14 0.57 -0.75 4.76 4.89 1mjiB1 ASN 121 HB2 0.10 0.10 0.18 -0.04 2.88 3.22 1mjiB1 ASN 121 HB3 0.15 0.02 0.26 -0.04 2.79 3.17 1mjiB1 ASN 121 HD21 0.08 0.06 0.03 -0.04 7.03 7.16 1mjiB1 ASN 121 HD22 0.09 0.08 0.11 -0.04 7.74 7.98 1mjiB1 PRO 122 HA 0.18 0.15 0.49 -0.51 4.44 4.76 1mjiB1 PRO 122 HB2 -0.01 0.07 0.12 -0.04 2.28 2.42 1mjiB1 PRO 122 HB3 0.06 0.02 0.08 -0.04 2.02 2.15 1mjiB1 PRO 122 HG2 0.09 0.09 -0.05 -0.04 2.03 2.12 1mjiB1 PRO 122 HG3 0.08 0.06 0.09 -0.04 2.03 2.22 1mjiB1 PRO 122 HD2 0.13 0.12 0.25 -0.04 3.68 4.15 1mjiB1 PRO 122 HD3 0.19 -0.04 0.35 -0.04 3.65 4.10 1mjiB1 ASN 123 H 0.21 -0.03 -0.56 -0.55 8.53 7.60 1mjiB1 ASN 123 HA 0.20 0.23 0.90 -0.75 4.76 5.34 1mjiB1 ASN 123 HB2 0.09 0.01 -0.02 -0.04 2.88 2.91 1mjiB1 ASN 123 HB3 0.08 0.04 0.09 -0.04 2.79 2.96 1mjiB1 ASN 123 HD21 0.05 0.06 -0.10 -0.04 7.03 7.00 1mjiB1 ASN 123 HD22 0.07 0.06 -0.13 -0.04 7.74 7.71 1mjiB1 SER 124 H 0.19 0.18 -0.11 -0.55 8.46 8.16 1mjiB1 SER 124 HA -0.06 0.09 0.35 -0.75 4.49 4.12 1mjiB1 SER 124 HB2 -0.53 0.06 0.21 -0.04 3.95 3.64 1mjiB1 SER 124 HB3 -0.58 0.07 0.40 -0.04 3.93 3.78 1mjiB1 PHE 125 H 0.29 0.49 -0.82 -0.55 8.34 7.74 1mjiB1 PHE 125 HA 0.09 0.31 0.97 -0.75 4.62 5.24 1mjiB1 PHE 125 HB2 0.04 0.08 0.10 -0.04 3.15 3.32 1mjiB1 PHE 125 HB3 0.04 -0.25 0.03 -0.04 3.06 2.84 1mjiB1 PHE 125 HD2 0.09 0.00 -0.26 -0.04 7.28 7.07 1mjiB1 PHE 125 HE2 -0.18 0.01 -0.24 -0.04 7.38 6.93 1mjiB1 PHE 125 HZ -0.32 0.02 -0.14 -0.04 7.32 6.83 1mjiB1 ASP 126 H 0.08 0.47 0.23 -0.55 8.40 8.63 1mjiB1 ASP 126 HA 0.04 0.19 0.38 -0.75 4.63 4.48 1mjiB1 ASP 126 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1mjiB1 ASP 126 HB3 -0.01 0.07 0.03 -0.04 2.70 2.76 1mjiB1 GLY 127 H 0.13 0.04 -0.43 -0.55 8.43 7.62 1mjiB1 GLY 127 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 1mjiB1 GLY 127 HA3 0.03 0.26 0.66 -0.51 4.01 4.45 1mjiB1 ARG 128 H 0.06 -0.01 -0.32 -0.55 8.46 7.64 1mjiB1 ARG 128 HA 0.02 0.34 0.89 -0.75 4.34 4.83 1mjiB1 ARG 128 HB2 0.03 -0.07 -0.06 -0.04 1.90 1.76 1mjiB1 ARG 128 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 1mjiB1 ARG 128 HG2 0.01 0.00 -0.20 -0.04 1.67 1.44 1mjiB1 ARG 128 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.60 1mjiB1 ARG 128 HD2 0.01 0.01 0.09 -0.04 3.22 3.29 1mjiB1 ARG 128 HD3 0.01 0.13 0.15 -0.04 3.22 3.47 1mjiB1 GLY 129 H 0.09 -0.13 -0.22 -0.55 8.43 7.63 1mjiB1 GLY 129 HA2 0.10 -0.06 -0.19 -0.51 4.01 3.35 1mjiB1 GLY 129 HA3 0.05 0.46 0.40 -0.51 4.01 4.41 1mjiB1 ASN 130 H 0.14 -0.15 0.01 -0.55 8.53 7.98 1mjiB1 ASN 130 HA 0.10 0.34 1.07 -0.75 4.76 5.51 1mjiB1 ASN 130 HB2 0.04 -0.10 -0.03 -0.04 2.88 2.75 1mjiB1 ASN 130 HB3 0.03 0.10 0.00 -0.04 2.79 2.88 1mjiB1 ASN 130 HD21 0.02 0.12 -0.12 -0.04 7.03 7.00 1mjiB1 ASN 130 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.56 1mjiB1 TYR 131 H 0.07 0.60 0.31 -0.55 8.29 8.73 1mjiB1 TYR 131 HA -0.35 0.27 1.07 -0.75 4.56 4.80 1mjiB1 TYR 131 HB2 -0.48 -0.03 -0.16 -0.04 3.06 2.35 1mjiB1 TYR 131 HB3 -0.12 -0.03 0.07 -0.04 2.98 2.85 1mjiB1 TYR 131 HD2 -1.01 -0.06 -0.28 -0.04 7.15 5.76 1mjiB1 TYR 131 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.69 1mjiB1 ASN 132 H -0.86 0.51 0.33 -0.55 8.53 7.96 1mjiB1 ASN 132 HA -0.16 0.43 1.23 -0.75 4.76 5.51 1mjiB1 ASN 132 HB2 -0.23 -0.01 0.11 -0.04 2.88 2.71 1mjiB1 ASN 132 HB3 -0.13 0.02 0.03 -0.04 2.79 2.67 1mjiB1 ASN 132 HD21 -0.06 -0.04 -0.16 -0.04 7.03 6.73 1mjiB1 ASN 132 HD22 -0.13 0.06 -0.10 -0.04 7.74 7.52 1mjiB1 LEU 133 H -0.05 0.60 0.40 -0.55 8.37 8.77 1mjiB1 LEU 133 HA -0.07 0.09 0.71 -0.75 4.35 4.33 1mjiB1 LEU 133 HB2 0.11 -0.00 0.10 -0.04 1.64 1.81 1mjiB1 LEU 133 HB3 0.14 0.05 -0.18 -0.04 1.64 1.61 1mjiB1 LEU 133 HG 0.11 -0.03 -0.22 -0.04 1.64 1.46 1mjiB1 LEU 133 HD13 0.20 0.01 -0.12 -0.04 0.93 0.98 1mjiB1 LEU 133 HD23 0.20 0.03 -0.08 -0.04 0.89 1.00 1mjiB1 GLY 134 H 0.03 0.22 0.19 -0.55 8.43 8.32 1mjiB1 GLY 134 HA2 0.04 0.20 1.06 -0.51 4.01 4.80 1mjiB1 GLY 134 HA3 0.02 0.04 0.32 -0.51 4.01 3.89 1mjiB1 LEU 135 H 0.07 0.25 0.10 -0.55 8.37 8.24 1mjiB1 LEU 135 HA 0.05 0.15 0.80 -0.75 4.35 4.59 1mjiB1 LEU 135 HB2 0.13 -0.01 0.18 -0.04 1.64 1.90 1mjiB1 LEU 135 HB3 0.06 0.09 -0.02 -0.04 1.64 1.73 1mjiB1 LEU 135 HG 0.10 -0.07 -0.12 -0.04 1.64 1.52 1mjiB1 LEU 135 HD13 0.09 0.02 -0.06 -0.04 0.93 0.93 1mjiB1 LEU 135 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 1mjiB1 ARG 136 H 0.04 0.22 -0.01 -0.55 8.46 8.16 1mjiB1 ARG 136 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 1mjiB1 ARG 136 HB2 0.03 -0.05 0.21 -0.04 1.90 2.05 1mjiB1 ARG 136 HB3 0.03 0.02 0.03 -0.04 1.80 1.84 1mjiB1 ARG 136 HG2 0.02 -0.02 0.00 -0.04 1.67 1.64 1mjiB1 ARG 136 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 1mjiB1 ARG 136 HD2 0.03 0.02 0.06 -0.04 3.22 3.28 1mjiB1 ARG 136 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1mjiB1 GLU 137 H 0.03 0.07 0.07 -0.55 8.60 8.23 1mjiB1 GLU 137 HA 0.03 0.12 0.77 -0.75 4.29 4.46 1mjiB1 GLU 137 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 1mjiB1 GLU 137 HB3 0.02 0.12 0.02 -0.04 1.99 2.11 1mjiB1 GLU 137 HG2 0.02 -0.08 0.00 -0.04 2.34 2.24 1mjiB1 GLU 137 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 1mjiB1 GLN 138 H 0.04 0.10 0.16 -0.55 8.47 8.23 1mjiB1 GLN 138 HA 0.05 0.13 0.55 -0.75 4.36 4.33 1mjiB1 GLN 138 HB2 0.06 0.03 0.11 -0.04 2.15 2.31 1mjiB1 GLN 138 HB3 0.13 -0.23 0.25 -0.04 2.02 2.13 1mjiB1 GLN 138 HG2 0.07 0.13 0.13 -0.04 2.40 2.69 1mjiB1 GLN 138 HG3 0.09 0.02 0.10 -0.04 2.39 2.56 1mjiB1 GLN 138 HE21 0.21 -0.05 0.01 -0.04 6.97 7.09 1mjiB1 GLN 138 HE22 0.09 0.05 0.04 -0.04 7.69 7.84 1mjiB1 LEU 139 H 0.07 0.04 0.22 -0.55 8.37 8.15 1mjiB1 LEU 139 HA 0.03 0.06 0.28 -0.75 4.35 3.97 1mjiB1 LEU 139 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 1mjiB1 LEU 139 HB3 -0.00 0.20 0.34 -0.04 1.64 2.13 1mjiB1 LEU 139 HG -0.00 0.05 0.15 -0.04 1.64 1.80 1mjiB1 LEU 139 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 1mjiB1 LEU 139 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1mjiB1 ILE 140 H -0.04 -0.16 0.10 -0.55 8.25 7.60 1mjiB1 ILE 140 HA -0.16 0.27 0.71 -0.75 4.18 4.24 1mjiB1 ILE 140 HB -0.42 0.15 0.16 -0.04 1.89 1.74 1mjiB1 ILE 140 HG12 -0.10 -0.26 0.07 -0.04 1.49 1.16 1mjiB1 ILE 140 HG13 -0.71 -0.05 -0.15 -0.04 1.21 0.26 1mjiB1 ILE 140 HG23 -0.15 0.01 -0.29 -0.04 0.93 0.47 1mjiB1 ILE 140 HD13 -0.15 0.04 -0.09 -0.04 0.88 0.64 1mjiB1 PHE 141 H 0.07 -0.10 0.02 -0.55 8.34 7.77 1mjiB1 PHE 141 HA -0.02 0.30 0.87 -0.75 4.62 5.01 1mjiB1 PHE 141 HB2 0.01 -0.08 0.17 -0.04 3.15 3.20 1mjiB1 PHE 141 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 1mjiB1 PHE 141 HD2 0.00 -0.02 0.01 -0.04 7.28 7.24 1mjiB1 PHE 141 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.28 1mjiB1 PHE 141 HZ 0.03 -0.00 -0.05 -0.04 7.32 7.25 1mjiB1 PRO 142 HA 0.05 0.09 0.25 -0.51 4.44 4.31 1mjiB1 PRO 142 HB2 0.06 0.00 -0.03 -0.04 2.28 2.27 1mjiB1 PRO 142 HB3 0.03 0.03 0.02 -0.04 2.02 2.05 1mjiB1 PRO 142 HG2 0.03 0.05 0.03 -0.04 2.03 2.09 1mjiB1 PRO 142 HG3 0.01 0.09 -0.01 -0.04 2.03 2.07 1mjiB1 PRO 142 HD2 0.15 0.07 0.14 -0.04 3.68 3.99 1mjiB1 PRO 142 HD3 0.02 0.36 0.09 -0.04 3.65 4.08 1mjiB1 GLU 143 H 0.11 0.03 -0.41 -0.55 8.60 7.78 1mjiB1 GLU 143 HA 0.04 0.06 0.30 -0.75 4.29 3.94 1mjiB1 GLU 143 HB2 0.03 -0.06 -0.02 -0.04 2.09 2.00 1mjiB1 GLU 143 HB3 0.02 0.01 -0.08 -0.04 1.99 1.89 1mjiB1 GLU 143 HG2 0.02 0.08 -0.26 -0.04 2.34 2.14 1mjiB1 GLU 143 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.26 1mjiB1 ILE 144 H 0.09 0.12 -0.14 -0.55 8.25 7.77 1mjiB1 ILE 144 HA 0.03 -0.04 0.37 -0.75 4.18 3.79 1mjiB1 ILE 144 HB 0.09 -0.00 0.16 -0.04 1.89 2.09 1mjiB1 ILE 144 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 1mjiB1 ILE 144 HG13 0.09 -0.04 0.09 -0.04 1.21 1.30 1mjiB1 ILE 144 HG23 0.04 0.03 -0.06 -0.04 0.93 0.89 1mjiB1 ILE 144 HD13 0.10 -0.03 0.08 -0.04 0.88 0.99 1mjiB1 THR 145 H 0.02 0.04 0.25 -0.55 8.28 8.05 1mjiB1 THR 145 HA 0.07 0.10 0.40 -0.75 4.39 4.20 1mjiB1 THR 145 HB 0.03 0.06 0.16 -0.04 4.32 4.53 1mjiB1 THR 145 HG23 -0.02 0.03 -0.19 -0.04 1.22 1.00 1mjiB1 TYR 146 H 0.23 0.10 0.12 -0.55 8.29 8.19 1mjiB1 TYR 146 HA 0.01 0.04 0.50 -0.75 4.56 4.35 1mjiB1 TYR 146 HB2 0.01 0.01 0.10 -0.04 3.06 3.15 1mjiB1 TYR 146 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 1mjiB1 TYR 146 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 1mjiB1 TYR 146 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1mjiB1 ASP 147 H -0.25 0.07 0.14 -0.55 8.40 7.81 1mjiB1 ASP 147 HA -0.34 -0.04 0.36 -0.75 4.63 3.85 1mjiB1 ASP 147 HB2 -1.88 -0.05 -0.14 -0.04 2.71 0.60 1mjiB1 ASP 147 HB3 -0.70 0.26 0.22 -0.04 2.70 2.44 1mjiB1 MET 148 H -0.10 -0.35 0.09 -0.55 8.47 7.55 1mjiB1 MET 148 HA -0.06 -0.05 0.19 -0.75 4.52 3.85 1mjiB1 MET 148 HB2 -0.08 0.41 0.32 -0.04 2.15 2.76 1mjiB1 MET 148 HB3 -0.05 0.14 -0.34 -0.04 2.03 1.74 1mjiB1 MET 148 HG2 -0.03 0.05 0.01 -0.04 2.63 2.62 1mjiB1 MET 148 HG3 -0.02 -0.02 0.10 -0.04 2.56 2.57 1mjiB1 MET 148 HE3 -0.05 0.01 0.03 -0.04 2.10 2.04 1mjiB1 VAL 149 H -0.04 -0.20 0.18 -0.55 8.24 7.64 1mjiB1 VAL 149 HA 0.01 0.29 0.70 -0.75 4.13 4.38 1mjiB1 VAL 149 HB 0.01 -0.11 0.18 -0.04 2.12 2.17 1mjiB1 VAL 149 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1mjiB1 VAL 149 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1mjiB1 ASP 150 H -0.01 0.03 0.08 -0.55 8.40 7.95 1mjiB1 ASP 150 HA 0.01 0.36 0.59 -0.75 4.63 4.84 1mjiB1 ASP 150 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.69 1mjiB1 ASP 150 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 1mjiB1 ALA 151 H -0.01 0.25 -0.98 -0.55 8.40 7.11 1mjiB1 ALA 151 HA -0.01 -0.09 0.51 -0.75 4.34 3.99 1mjiB1 ALA 151 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.39 1mjiB1 LEU 152 H 0.00 0.42 -0.09 -0.55 8.37 8.16 1mjiB1 LEU 152 HA -0.00 -0.03 0.89 -0.75 4.35 4.46 1mjiB1 LEU 152 HB2 0.01 0.11 0.06 -0.04 1.64 1.77 1mjiB1 LEU 152 HB3 -0.00 0.10 0.02 -0.04 1.64 1.71 1mjiB1 LEU 152 HG -0.01 -0.15 -0.28 -0.04 1.64 1.16 1mjiB1 LEU 152 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.89 1mjiB1 LEU 152 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.75 1mjiB1 ARG 153 H 0.00 0.41 -0.06 -0.55 8.46 8.26 1mjiB1 ARG 153 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1mjiB1 ARG 153 HB2 0.00 0.08 -0.23 -0.04 1.90 1.71 1mjiB1 ARG 153 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 1mjiB1 ARG 153 HG2 0.01 -0.06 0.12 -0.04 1.67 1.70 1mjiB1 ARG 153 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 1mjiB1 ARG 153 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1mjiB1 ARG 153 HD3 0.00 0.07 0.01 -0.04 3.22 3.27 1mjiB1 GLY 154 H 0.02 0.07 0.10 -0.55 8.43 8.07 1mjiB1 GLY 154 HA2 0.05 0.43 0.85 -0.51 4.01 4.83 1mjiB1 GLY 154 HA3 0.03 -0.03 0.23 -0.51 4.01 3.73 1mjiB1 ASP 156 HA 0.02 -0.05 0.43 -0.75 4.63 4.27 1mjiB1 ASP 156 HB2 -0.01 -0.03 0.25 -0.04 2.71 2.88 1mjiB1 ASP 156 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.62 1mjiB1 ILE 157 H 0.04 0.70 0.44 -0.55 8.25 8.88 1mjiB1 ILE 157 HA 0.03 0.33 1.10 -0.75 4.18 4.88 1mjiB1 ILE 157 HB 0.13 -0.07 0.13 -0.04 1.89 2.03 1mjiB1 ILE 157 HG12 0.13 0.03 -0.08 -0.04 1.49 1.52 1mjiB1 ILE 157 HG13 0.12 -0.02 -0.03 -0.04 1.21 1.24 1mjiB1 ILE 157 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.89 1mjiB1 ILE 157 HD13 0.33 -0.01 -0.07 -0.04 0.88 1.09 1mjiB1 ALA 158 H 0.01 0.50 0.33 -0.55 8.40 8.69 1mjiB1 ALA 158 HA -0.01 0.28 1.04 -0.75 4.34 4.90 1mjiB1 ALA 158 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 1mjiB1 VAL 159 H 0.07 0.85 0.31 -0.55 8.24 8.92 1mjiB1 VAL 159 HA 0.04 0.16 0.96 -0.75 4.13 4.53 1mjiB1 VAL 159 HB 0.14 -0.08 0.23 -0.04 2.12 2.37 1mjiB1 VAL 159 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1mjiB1 VAL 159 HG23 0.26 0.01 -0.09 -0.04 0.95 1.09 1mjiB1 VAL 160 H -0.01 0.62 0.36 -0.55 8.24 8.65 1mjiB1 VAL 160 HA 0.01 0.03 0.78 -0.75 4.13 4.19 1mjiB1 VAL 160 HB -0.03 0.03 0.15 -0.04 2.12 2.23 1mjiB1 VAL 160 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 1mjiB1 VAL 160 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1mjiB1 THR 161 H 0.02 0.25 0.23 -0.55 8.28 8.24 1mjiB1 THR 161 HA -0.04 0.08 1.26 -0.75 4.39 4.94 1mjiB1 THR 161 HB -0.02 0.11 0.08 -0.04 4.32 4.45 1mjiB1 THR 161 HG23 0.01 0.02 -0.13 -0.04 1.22 1.09 1mjiB1 THR 162 H -0.02 0.53 0.33 -0.55 8.28 8.58 1mjiB1 THR 162 HA 0.00 0.16 0.62 -0.75 4.39 4.42 1mjiB1 THR 162 HB 0.01 0.04 0.12 -0.04 4.32 4.46 1mjiB1 THR 162 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 1mjiB1 ALA 163 H 0.00 0.01 -0.23 -0.55 8.40 7.64 1mjiB1 ALA 163 HA -0.02 0.06 0.53 -0.75 4.34 4.15 1mjiB1 ALA 163 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1mjiB1 GLU 164 H -0.03 0.10 0.20 -0.55 8.60 8.32 1mjiB1 GLU 164 HA -0.00 0.25 0.48 -0.75 4.29 4.27 1mjiB1 GLU 164 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 1mjiB1 GLU 164 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 1mjiB1 GLU 164 HG2 0.00 0.09 0.09 -0.04 2.34 2.48 1mjiB1 GLU 164 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1mjiB1 THR 165 H -0.06 0.00 -0.16 -0.55 8.28 7.51 1mjiB1 THR 165 HA -0.03 0.35 0.70 -0.75 4.39 4.66 1mjiB1 THR 165 HB -0.07 -0.11 0.12 -0.04 4.32 4.22 1mjiB1 THR 165 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 1mjiB1 ASP 166 H -0.06 0.29 0.07 -0.55 8.40 8.15 1mjiB1 ASP 166 HA -0.11 0.08 0.42 -0.75 4.63 4.26 1mjiB1 ASP 166 HB2 -0.13 0.06 0.09 -0.04 2.71 2.69 1mjiB1 ASP 166 HB3 -0.40 0.12 0.02 -0.04 2.70 2.40 1mjiB1 GLU 167 H -0.14 0.08 -0.12 -0.55 8.60 7.88 1mjiB1 GLU 167 HA -0.16 0.15 0.39 -0.75 4.29 3.91 1mjiB1 GLU 167 HB2 -0.12 -0.08 0.07 -0.04 2.09 1.92 1mjiB1 GLU 167 HB3 -0.01 0.11 -0.01 -0.04 1.99 2.05 1mjiB1 GLU 167 HG2 -0.04 0.10 0.02 -0.04 2.34 2.38 1mjiB1 GLU 167 HG3 -0.08 0.02 0.03 -0.04 2.34 2.27 1mjiB1 GLU 168 H -0.20 0.04 -0.21 -0.55 8.60 7.68 1mjiB1 GLU 168 HA -0.25 0.13 0.38 -0.75 4.29 3.79 1mjiB1 GLU 168 HB2 -0.15 -0.05 0.07 -0.04 2.09 1.92 1mjiB1 GLU 168 HB3 -0.18 0.08 0.03 -0.04 1.99 1.89 1mjiB1 GLU 168 HG2 -1.10 0.10 0.01 -0.04 2.34 1.31 1mjiB1 GLU 168 HG3 -0.36 -0.11 0.04 -0.04 2.34 1.87 1mjiB1 ALA 169 H -0.09 0.36 -0.27 -0.55 8.40 7.86 1mjiB1 ALA 169 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1mjiB1 ALA 169 HB3 0.12 0.03 0.03 -0.04 1.41 1.54 1mjiB1 ARG 170 H -0.32 0.71 -0.22 -0.55 8.46 8.08 1mjiB1 ARG 170 HA -0.12 -0.01 0.36 -0.75 4.34 3.82 1mjiB1 ARG 170 HB2 -0.87 0.08 0.12 -0.04 1.90 1.19 1mjiB1 ARG 170 HB3 -0.28 0.07 0.11 -0.04 1.80 1.66 1mjiB1 ARG 170 HG2 -0.29 -0.00 -0.10 -0.04 1.67 1.23 1mjiB1 ARG 170 HG3 -0.57 -0.05 0.03 -0.04 1.67 1.04 1mjiB1 ARG 170 HD2 -0.25 -0.01 -0.01 -0.04 3.22 2.91 1mjiB1 ARG 170 HD3 -0.35 -0.01 0.03 -0.04 3.22 2.85 1mjiB1 ALA 171 H 0.02 0.52 -0.12 -0.55 8.40 8.28 1mjiB1 ALA 171 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1mjiB1 ALA 171 HB3 0.27 0.03 0.08 -0.04 1.41 1.74 1mjiB1 LEU 172 H 0.11 0.54 -0.24 -0.55 8.37 8.23 1mjiB1 LEU 172 HA 0.14 0.01 0.30 -0.75 4.35 4.05 1mjiB1 LEU 172 HB2 0.11 0.01 0.05 -0.04 1.64 1.77 1mjiB1 LEU 172 HB3 0.06 0.17 0.17 -0.04 1.64 2.00 1mjiB1 LEU 172 HG 0.05 -0.01 -0.30 -0.04 1.64 1.34 1mjiB1 LEU 172 HD13 0.24 0.01 -0.09 -0.04 0.93 1.05 1mjiB1 LEU 172 HD23 0.02 -0.04 -0.25 -0.04 0.89 0.57 1mjiB1 LEU 173 H 0.02 0.62 -0.05 -0.55 8.37 8.41 1mjiB1 LEU 173 HA -0.27 -0.01 0.34 -0.75 4.35 3.66 1mjiB1 LEU 173 HB2 0.13 0.07 0.12 -0.04 1.64 1.92 1mjiB1 LEU 173 HB3 -0.41 -0.06 -0.02 -0.04 1.64 1.10 1mjiB1 LEU 173 HG -0.01 0.24 0.03 -0.04 1.64 1.86 1mjiB1 LEU 173 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.59 1mjiB1 LEU 173 HD23 -0.64 -0.02 -0.07 -0.04 0.89 0.11 1mjiB1 GLU 174 H 0.14 0.77 -0.05 -0.55 8.60 8.92 1mjiB1 GLU 174 HA 0.34 0.04 0.48 -0.75 4.29 4.39 1mjiB1 GLU 174 HB2 0.09 0.07 0.08 -0.04 2.09 2.30 1mjiB1 GLU 174 HB3 0.15 -0.03 0.04 -0.04 1.99 2.11 1mjiB1 GLU 174 HG2 0.39 -0.05 0.05 -0.04 2.34 2.68 1mjiB1 GLU 174 HG3 0.02 0.15 0.09 -0.04 2.34 2.56 1mjiB1 LEU 175 H 0.11 0.61 -0.20 -0.55 8.37 8.35 1mjiB1 LEU 175 HA 0.08 0.06 0.60 -0.75 4.35 4.35 1mjiB1 LEU 175 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 1mjiB1 LEU 175 HB3 0.07 -0.09 0.03 -0.04 1.64 1.60 1mjiB1 LEU 175 HG 0.05 0.06 0.01 -0.04 1.64 1.73 1mjiB1 LEU 175 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 1mjiB1 LEU 175 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1mjiB1 LEU 176 H 0.15 0.37 -0.21 -0.55 8.37 8.13 1mjiB1 LEU 176 HA 0.20 -0.00 0.51 -0.75 4.35 4.30 1mjiB1 LEU 176 HB2 0.15 0.11 0.17 -0.04 1.64 2.03 1mjiB1 LEU 176 HB3 0.38 -0.06 -0.08 -0.04 1.64 1.85 1mjiB1 LEU 176 HG 0.31 -0.09 -0.04 -0.04 1.64 1.78 1mjiB1 LEU 176 HD13 0.34 -0.01 0.03 -0.04 0.93 1.24 1mjiB1 LEU 176 HD23 0.25 -0.03 -0.11 -0.04 0.89 0.96 1mjiB1 GLY 177 H 0.23 0.19 -0.25 -0.55 8.43 8.06 1mjiB1 GLY 177 HA2 0.13 0.07 0.15 -0.51 4.01 3.85 1mjiB1 GLY 177 HA3 0.13 0.16 0.87 -0.51 4.01 4.66 1mjiB1 PHE 178 H 0.41 0.29 0.11 -0.55 8.34 8.60 1mjiB1 PHE 178 HA -0.17 0.15 0.56 -0.75 4.62 4.41 1mjiB1 PHE 178 HB2 -0.19 -0.04 -0.11 -0.04 3.15 2.77 1mjiB1 PHE 178 HB3 -0.95 -0.05 -0.15 -0.04 3.06 1.87 1mjiB1 PHE 178 HD2 -0.18 -0.03 -0.17 -0.04 7.28 6.86 1mjiB1 PHE 178 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.24 1mjiB1 PHE 178 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.18 1mjiB1 PRO 179 HA 0.02 0.15 0.52 -0.51 4.44 4.62 1mjiB1 PRO 179 HB2 0.14 0.04 0.10 -0.04 2.28 2.52 1mjiB1 PRO 179 HB3 0.05 0.10 0.06 -0.04 2.02 2.18 1mjiB1 PRO 179 HG2 0.16 -0.12 0.08 -0.04 2.03 2.11 1mjiB1 PRO 179 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 1mjiB1 PRO 179 HD2 -0.26 -0.01 0.13 -0.04 3.68 3.49 1mjiB1 PRO 179 HD3 -0.15 0.34 0.23 -0.04 3.65 4.03 1mjiB1 PHE 180 H 0.11 0.37 0.07 -0.55 8.34 8.33 1mjiB1 PHE 180 HA 0.08 -0.09 0.57 -0.75 4.62 4.43 1mjiB1 PHE 180 HB2 0.07 0.06 0.05 -0.04 3.15 3.29 1mjiB1 PHE 180 HB3 0.08 -0.08 -0.08 -0.04 3.06 2.94 1mjiB1 PHE 180 HD2 0.10 0.07 -0.24 -0.04 7.28 7.17 1mjiB1 PHE 180 HE2 -0.36 -0.01 -0.20 -0.04 7.38 6.76 1mjiB1 PHE 180 HZ -0.45 -0.03 -0.12 -0.04 7.32 6.68 1mjiB1 ARG 181 H 0.18 0.84 0.31 -0.55 8.46 9.24 1mjiB1 ARG 181 HA 0.00 0.14 0.30 -0.75 4.34 4.03 1mjiB1 ARG 181 HB2 0.01 -0.06 -0.27 -0.04 1.90 1.54 1mjiB1 ARG 181 HB3 0.10 -0.11 0.11 -0.04 1.80 1.86 1mjiB1 ARG 181 HG2 0.02 -0.00 -0.22 -0.04 1.67 1.43 1mjiB1 ARG 181 HG3 -0.03 0.04 -0.12 -0.04 1.67 1.52 1mjiB1 ARG 181 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 1mjiB1 ARG 181 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 1mjiB1 LYS 182 H 0.14 0.06 -0.05 -0.55 8.42 8.01 1mjiB1 LYS 182 HA 0.07 -0.02 0.15 -0.75 4.32 3.76 1mjiB1 LYS 182 HB2 0.07 0.35 -0.07 -0.04 1.87 2.18 1mjiB1 LYS 182 HB3 0.04 -0.03 0.06 -0.04 1.79 1.81 1mjiB1 LYS 182 HG2 0.06 -0.08 -0.07 -0.04 1.46 1.32 1mjiB1 LYS 182 HG3 0.15 0.08 -0.33 -0.04 1.46 1.32 1mjiB1 LYS 182 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.60 1mjiB1 LYS 182 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.64 1mjiB1 LYS 182 HE2 0.07 0.08 -0.05 -0.04 2.99 3.06 1mjiB1 LYS 182 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01