============================================================================= 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. PHE 18 1.000 26.740 -12.645 -8.621 -99.200 -91.000 HIS 48 0.900 1.734 -45.981 -16.667 -99.200 -91.000 PHE 60 1.000 -15.195 -46.839 -9.098 -99.200 -91.000 TYR 63 0.840 -15.463 -44.872 -0.024 -99.200 -91.000 TYR 65 0.840 -20.849 -43.496 -2.018 -99.200 -91.000 TYR 83 0.840 -10.495 -48.036 -12.562 -99.200 -91.000 HIS 88 0.900 -4.858 -37.194 -16.219 -99.200 -91.000 TYR 89 0.840 -4.722 -36.515 -7.808 -99.200 -91.000 TYR 95 0.840 4.824 -35.644 -15.230 -99.200 -91.000 TRP 108 1.040 1.294 -28.743 -14.009 -99.200 -91.000 TRP6 108 1.020 3.118 -29.882 -14.984 -99.200 -91.000 TYR 117 0.840 -10.993 -33.628 -7.276 -99.200 -91.000 TYR 127 0.840 -10.370 -38.114 -6.823 -99.200 -91.000 PHE 131 1.000 -4.561 -40.490 -4.895 -99.200 -91.000 PHE 133 1.000 -5.074 -51.489 -3.125 -99.200 -91.000 PHE 152 1.000 4.613 -45.443 -4.814 -99.200 -91.000 TYR 158 0.840 2.642 -32.428 -0.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8dK1 MET 1 HA -0.18 -0.09 0.15 -0.75 4.52 3.65 1b8dK1 MET 1 HB2 -0.10 -0.01 0.04 -0.04 2.15 2.03 1b8dK1 MET 1 HB3 -0.17 0.00 -0.15 -0.04 2.03 1.68 1b8dK1 MET 1 HG2 -0.17 0.03 -0.02 -0.04 2.63 2.42 1b8dK1 MET 1 HG3 -0.16 0.03 -0.04 -0.04 2.56 2.35 1b8dK1 MET 1 HE3 -0.79 0.02 -0.09 -0.04 2.10 1.21 1b8dK1 LYS 2 H -0.12 0.06 0.08 -0.55 8.42 7.89 1b8dK1 LYS 2 HA -0.07 0.04 0.33 -0.75 4.32 3.87 1b8dK1 LYS 2 HB2 -0.07 0.08 0.10 -0.04 1.87 1.95 1b8dK1 LYS 2 HB3 -0.09 -0.17 0.12 -0.04 1.79 1.60 1b8dK1 LYS 2 HG2 -0.07 -0.04 -0.20 -0.04 1.46 1.11 1b8dK1 LYS 2 HG3 -0.05 0.04 0.02 -0.04 1.46 1.42 1b8dK1 LYS 2 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 1b8dK1 LYS 2 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 1b8dK1 LYS 2 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1b8dK1 LYS 2 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1b8dK1 SER 3 H -0.06 0.21 0.30 -0.55 8.46 8.37 1b8dK1 SER 3 HA -0.06 0.21 0.41 -0.75 4.49 4.30 1b8dK1 SER 3 HB2 -0.04 0.18 0.17 -0.04 3.95 4.21 1b8dK1 SER 3 HB3 -0.06 0.18 -0.17 -0.04 3.93 3.84 1b8dK1 VAL 4 H -0.04 0.36 0.17 -0.55 8.24 8.19 1b8dK1 VAL 4 HA -0.03 0.09 0.41 -0.75 4.13 3.85 1b8dK1 VAL 4 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1b8dK1 VAL 4 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.76 1b8dK1 VAL 4 HG23 -0.02 0.05 0.10 -0.04 0.95 1.03 1b8dK1 ILE 5 H -0.03 0.16 -0.05 -0.55 8.25 7.78 1b8dK1 ILE 5 HA -0.02 0.09 0.43 -0.75 4.18 3.93 1b8dK1 ILE 5 HB -0.02 0.02 0.12 -0.04 1.89 1.96 1b8dK1 ILE 5 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1b8dK1 ILE 5 HG13 -0.02 -0.07 0.10 -0.04 1.21 1.18 1b8dK1 ILE 5 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.80 1b8dK1 ILE 5 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 1b8dK1 THR 6 H -0.03 0.12 -0.15 -0.55 8.28 7.66 1b8dK1 THR 6 HA -0.03 0.07 0.31 -0.75 4.39 3.99 1b8dK1 THR 6 HB -0.04 0.02 -0.01 -0.04 4.32 4.25 1b8dK1 THR 6 HG23 -0.04 0.03 0.02 -0.04 1.22 1.19 1b8dK1 THR 7 H -0.03 0.45 -0.21 -0.55 8.28 7.94 1b8dK1 THR 7 HA -0.03 0.05 0.41 -0.75 4.39 4.07 1b8dK1 THR 7 HB -0.03 0.09 0.19 -0.04 4.32 4.53 1b8dK1 THR 7 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1b8dK1 THR 8 H -0.02 0.56 -0.08 -0.55 8.28 8.19 1b8dK1 THR 8 HA -0.01 0.03 0.45 -0.75 4.39 4.10 1b8dK1 THR 8 HB -0.01 0.22 0.22 -0.04 4.32 4.71 1b8dK1 THR 8 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 1b8dK1 ILE 9 H -0.02 0.62 -0.04 -0.55 8.25 8.26 1b8dK1 ILE 9 HA -0.01 0.02 0.39 -0.75 4.18 3.82 1b8dK1 ILE 9 HB -0.02 0.07 0.12 -0.04 1.89 2.02 1b8dK1 ILE 9 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 1b8dK1 ILE 9 HG13 -0.01 0.07 0.09 -0.04 1.21 1.31 1b8dK1 ILE 9 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 1b8dK1 ILE 9 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1b8dK1 SER 10 H -0.02 0.60 -0.16 -0.55 8.46 8.33 1b8dK1 SER 10 HA -0.02 0.01 0.39 -0.75 4.49 4.11 1b8dK1 SER 10 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 1b8dK1 SER 10 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 1b8dK1 ALA 11 H -0.02 0.49 -0.23 -0.55 8.40 8.09 1b8dK1 ALA 11 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1b8dK1 ALA 11 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1b8dK1 ALA 12 H -0.01 0.48 -0.13 -0.55 8.40 8.19 1b8dK1 ALA 12 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1b8dK1 ALA 12 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 1b8dK1 ASP 13 H -0.03 0.71 -0.08 -0.55 8.40 8.46 1b8dK1 ASP 13 HA -0.05 0.02 0.35 -0.75 4.63 4.19 1b8dK1 ASP 13 HB2 -0.04 0.05 0.11 -0.04 2.71 2.78 1b8dK1 ASP 13 HB3 -0.03 0.06 0.13 -0.04 2.70 2.82 1b8dK1 ALA 14 H -0.02 0.57 -0.18 -0.55 8.40 8.22 1b8dK1 ALA 14 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1b8dK1 ALA 14 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1b8dK1 ALA 15 H -0.02 0.33 -0.45 -0.55 8.40 7.72 1b8dK1 ALA 15 HA -0.01 0.13 0.76 -0.75 4.34 4.46 1b8dK1 ALA 15 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1b8dK1 GLY 16 H -0.03 0.37 -0.45 -0.55 8.43 7.78 1b8dK1 GLY 16 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 1b8dK1 GLY 16 HA3 -0.03 -0.02 0.40 -0.51 4.01 3.84 1b8dK1 ARG 17 H -0.03 0.60 -0.08 -0.55 8.46 8.40 1b8dK1 ARG 17 HA 0.05 0.16 0.88 -0.75 4.34 4.67 1b8dK1 ARG 17 HB2 0.02 -0.08 0.00 -0.04 1.90 1.80 1b8dK1 ARG 17 HB3 0.06 0.01 0.01 -0.04 1.80 1.85 1b8dK1 ARG 17 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.57 1b8dK1 ARG 17 HG3 0.01 0.14 -0.30 -0.04 1.67 1.48 1b8dK1 ARG 17 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1b8dK1 ARG 17 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1b8dK1 PHE 18 H 0.28 0.08 0.12 -0.55 8.34 8.28 1b8dK1 PHE 18 HA -0.00 0.10 0.50 -0.75 4.62 4.46 1b8dK1 PHE 18 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.13 1b8dK1 PHE 18 HB3 -0.00 0.10 0.09 -0.04 3.06 3.21 1b8dK1 PHE 18 HD2 -0.00 -0.00 0.06 -0.04 7.28 7.29 1b8dK1 PHE 18 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 1b8dK1 PHE 18 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1b8dK1 PRO 19 HA 0.05 0.01 0.46 -0.51 4.44 4.45 1b8dK1 PRO 19 HB2 0.07 0.00 0.05 -0.04 2.28 2.36 1b8dK1 PRO 19 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1b8dK1 PRO 19 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1b8dK1 PRO 19 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1b8dK1 PRO 19 HD2 0.21 0.08 0.20 -0.04 3.68 4.13 1b8dK1 PRO 19 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 1b8dK1 SER 20 H 0.03 0.05 0.20 -0.55 8.46 8.19 1b8dK1 SER 20 HA 0.03 0.28 0.78 -0.75 4.49 4.83 1b8dK1 SER 20 HB2 0.02 -0.12 0.18 -0.04 3.95 3.99 1b8dK1 SER 20 HB3 0.04 0.21 -0.04 -0.04 3.93 4.10 1b8dK1 SER 21 H 0.01 0.25 0.15 -0.55 8.46 8.32 1b8dK1 SER 21 HA 0.01 0.10 0.31 -0.75 4.49 4.15 1b8dK1 SER 21 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1b8dK1 SER 21 HB3 0.00 0.09 0.14 -0.04 3.93 4.12 1b8dK1 SER 22 H 0.01 0.17 -0.05 -0.55 8.46 8.03 1b8dK1 SER 22 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1b8dK1 SER 22 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1b8dK1 SER 22 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 1b8dK1 ASP 23 H 0.01 0.17 -0.42 -0.55 8.40 7.61 1b8dK1 ASP 23 HA 0.00 0.08 0.47 -0.75 4.63 4.43 1b8dK1 ASP 23 HB2 0.02 0.08 0.17 -0.04 2.71 2.94 1b8dK1 ASP 23 HB3 0.01 0.04 0.04 -0.04 2.70 2.74 1b8dK1 LEU 24 H 0.01 0.46 -0.02 -0.55 8.37 8.27 1b8dK1 LEU 24 HA 0.01 0.06 0.44 -0.75 4.35 4.09 1b8dK1 LEU 24 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1b8dK1 LEU 24 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1b8dK1 LEU 24 HG 0.01 0.09 -0.15 -0.04 1.64 1.54 1b8dK1 LEU 24 HD13 0.01 0.00 -0.07 -0.04 0.93 0.82 1b8dK1 LEU 24 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1b8dK1 GLU 25 H 0.00 0.63 -0.10 -0.55 8.60 8.59 1b8dK1 GLU 25 HA 0.00 0.04 0.42 -0.75 4.29 4.01 1b8dK1 GLU 25 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1b8dK1 GLU 25 HB3 0.00 0.04 0.10 -0.04 1.99 2.08 1b8dK1 GLU 25 HG2 -0.00 0.00 -0.13 -0.04 2.34 2.17 1b8dK1 GLU 25 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1b8dK1 SER 26 H -0.00 0.54 -0.15 -0.55 8.46 8.30 1b8dK1 SER 26 HA -0.00 0.04 0.46 -0.75 4.49 4.23 1b8dK1 SER 26 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.97 1b8dK1 SER 26 HB3 -0.00 0.08 0.19 -0.04 3.93 4.15 1b8dK1 ILE 27 H -0.00 0.40 -0.36 -0.55 8.25 7.74 1b8dK1 ILE 27 HA -0.01 -0.03 0.46 -0.75 4.18 3.85 1b8dK1 ILE 27 HB -0.00 0.17 0.15 -0.04 1.89 2.17 1b8dK1 ILE 27 HG12 -0.01 -0.12 -0.04 -0.04 1.49 1.28 1b8dK1 ILE 27 HG13 -0.00 0.14 0.06 -0.04 1.21 1.37 1b8dK1 ILE 27 HG23 -0.00 -0.02 0.05 -0.04 0.93 0.92 1b8dK1 ILE 27 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1b8dK1 GLN 28 H -0.00 0.38 -0.35 -0.55 8.47 7.96 1b8dK1 GLN 28 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1b8dK1 GLN 28 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1b8dK1 GLN 28 HA -0.00 0.02 0.46 -0.75 4.36 4.09 1b8dK1 GLN 28 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 1b8dK1 GLN 28 HB3 -0.00 0.23 0.14 -0.04 2.02 2.35 1b8dK1 GLN 28 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 1b8dK1 GLN 28 HG3 -0.00 -0.03 -0.05 -0.04 2.39 2.26 1b8dK1 GLY 29 H -0.00 0.40 -0.44 -0.55 8.43 7.83 1b8dK1 GLY 29 HA2 -0.00 0.01 0.45 -0.51 4.01 3.96 1b8dK1 GLY 29 HA3 -0.01 0.14 0.35 -0.51 4.01 3.99 1b8dK1 ASN 30 H -0.01 0.25 -0.21 -0.55 8.53 8.02 1b8dK1 ASN 30 HD21 -0.02 -0.11 0.10 -0.04 7.03 6.97 1b8dK1 ASN 30 HD22 -0.01 0.05 0.08 -0.04 7.74 7.82 1b8dK1 ASN 30 HA -0.01 0.03 0.41 -0.75 4.76 4.45 1b8dK1 ASN 30 HB2 -0.01 0.31 0.27 -0.04 2.88 3.42 1b8dK1 ASN 30 HB3 -0.01 0.02 -0.07 -0.04 2.79 2.69 1b8dK1 ILE 31 H -0.00 0.38 -0.15 -0.55 8.25 7.92 1b8dK1 ILE 31 HA -0.00 0.02 0.43 -0.75 4.18 3.87 1b8dK1 ILE 31 HB -0.00 0.15 0.24 -0.04 1.89 2.24 1b8dK1 ILE 31 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.49 1b8dK1 ILE 31 HG13 -0.00 0.08 0.11 -0.04 1.21 1.36 1b8dK1 ILE 31 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1b8dK1 ILE 31 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1b8dK1 GLN 32 H -0.00 0.50 -0.17 -0.55 8.47 8.26 1b8dK1 GLN 32 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1b8dK1 GLN 32 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1b8dK1 GLN 32 HA 0.00 0.04 0.39 -0.75 4.36 4.03 1b8dK1 GLN 32 HB2 -0.00 0.06 0.19 -0.04 2.15 2.36 1b8dK1 GLN 32 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 1b8dK1 GLN 32 HG2 -0.00 0.23 0.12 -0.04 2.40 2.70 1b8dK1 GLN 32 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 1b8dK1 ARG 33 H -0.00 0.60 0.03 -0.55 8.46 8.54 1b8dK1 ARG 33 HA 0.00 0.01 0.60 -0.75 4.34 4.20 1b8dK1 ARG 33 HB2 -0.00 0.02 0.15 -0.04 1.90 2.02 1b8dK1 ARG 33 HB3 -0.00 0.10 0.09 -0.04 1.80 1.95 1b8dK1 ARG 33 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 1b8dK1 ARG 33 HG3 0.00 -0.08 0.05 -0.04 1.67 1.60 1b8dK1 ARG 33 HD2 0.00 -0.08 0.14 -0.04 3.22 3.24 1b8dK1 ARG 33 HD3 0.00 0.03 0.04 -0.04 3.22 3.26 1b8dK1 ALA 34 H 0.00 0.62 -0.16 -0.55 8.40 8.32 1b8dK1 ALA 34 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1b8dK1 ALA 34 HB3 0.00 0.05 0.11 -0.04 1.41 1.52 1b8dK1 ALA 35 H 0.00 0.30 -0.24 -0.55 8.40 7.92 1b8dK1 ALA 35 HA 0.01 0.05 0.31 -0.75 4.34 3.95 1b8dK1 ALA 35 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1b8dK1 ALA 36 H 0.01 0.23 -0.20 -0.55 8.40 7.90 1b8dK1 ALA 36 HA 0.01 -0.07 0.36 -0.75 4.34 3.89 1b8dK1 ALA 36 HB3 0.01 0.05 -0.01 -0.04 1.41 1.42 1b8dK1 ARG 37 H 0.01 0.50 -0.02 -0.55 8.46 8.40 1b8dK1 ARG 37 HA 0.03 -0.01 0.49 -0.75 4.34 4.11 1b8dK1 ARG 37 HB2 0.02 0.08 0.14 -0.04 1.90 2.11 1b8dK1 ARG 37 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 1b8dK1 ARG 37 HG2 0.01 0.14 0.11 -0.04 1.67 1.89 1b8dK1 ARG 37 HG3 0.01 0.10 0.10 -0.04 1.67 1.84 1b8dK1 ARG 37 HD2 -0.00 0.11 0.11 -0.04 3.22 3.40 1b8dK1 ARG 37 HD3 -0.00 -0.09 0.03 -0.04 3.22 3.11 1b8dK1 LEU 38 H 0.02 0.77 -0.07 -0.55 8.37 8.54 1b8dK1 LEU 38 HA 0.03 0.05 0.48 -0.75 4.35 4.15 1b8dK1 LEU 38 HB2 0.01 0.07 0.06 -0.04 1.64 1.74 1b8dK1 LEU 38 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 1b8dK1 LEU 38 HG 0.01 0.12 0.07 -0.04 1.64 1.80 1b8dK1 LEU 38 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1b8dK1 LEU 38 HD23 0.02 0.01 0.00 -0.04 0.89 0.89 1b8dK1 GLU 39 H 0.01 0.43 -0.26 -0.55 8.60 8.24 1b8dK1 GLU 39 HA 0.00 0.07 0.57 -0.75 4.29 4.18 1b8dK1 GLU 39 HB2 0.00 0.08 0.17 -0.04 2.09 2.30 1b8dK1 GLU 39 HB3 0.00 0.08 0.24 -0.04 1.99 2.27 1b8dK1 GLU 39 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 1b8dK1 GLU 39 HG3 -0.01 0.04 0.08 -0.04 2.34 2.42 1b8dK1 ALA 40 H 0.02 0.42 0.00 -0.55 8.40 8.29 1b8dK1 ALA 40 HA -0.06 0.02 0.42 -0.75 4.34 3.97 1b8dK1 ALA 40 HB3 0.07 0.04 0.13 -0.04 1.41 1.61 1b8dK1 ALA 41 H 0.04 0.53 -0.19 -0.55 8.40 8.23 1b8dK1 ALA 41 HA 0.07 0.03 0.50 -0.75 4.34 4.18 1b8dK1 ALA 41 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 1b8dK1 GLN 42 H 0.02 0.47 -0.24 -0.55 8.47 8.17 1b8dK1 GLN 42 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1b8dK1 GLN 42 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 1b8dK1 GLN 42 HA 0.03 0.00 0.46 -0.75 4.36 4.10 1b8dK1 GLN 42 HB2 0.02 0.12 0.20 -0.04 2.15 2.45 1b8dK1 GLN 42 HB3 0.01 0.11 0.23 -0.04 2.02 2.33 1b8dK1 GLN 42 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1b8dK1 GLN 42 HG3 0.02 -0.05 -0.03 -0.04 2.39 2.29 1b8dK1 LYS 43 H -0.02 0.59 -0.13 -0.55 8.42 8.31 1b8dK1 LYS 43 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1b8dK1 LYS 43 HB2 -0.13 0.06 0.13 -0.04 1.87 1.89 1b8dK1 LYS 43 HB3 -0.10 0.00 0.04 -0.04 1.79 1.69 1b8dK1 LYS 43 HG2 -0.04 0.25 0.10 -0.04 1.46 1.72 1b8dK1 LYS 43 HG3 -0.08 -0.00 0.08 -0.04 1.46 1.42 1b8dK1 LYS 43 HD2 -0.04 0.12 0.11 -0.04 1.69 1.84 1b8dK1 LYS 43 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1b8dK1 LYS 43 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1b8dK1 LYS 43 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1b8dK1 LEU 44 H -0.03 0.47 -0.25 -0.55 8.37 8.01 1b8dK1 LEU 44 HA 0.02 -0.00 0.35 -0.75 4.35 3.96 1b8dK1 LEU 44 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 1b8dK1 LEU 44 HB3 0.06 0.12 0.20 -0.04 1.64 1.98 1b8dK1 LEU 44 HG 0.11 -0.03 -0.12 -0.04 1.64 1.56 1b8dK1 LEU 44 HD13 0.20 -0.03 -0.00 -0.04 0.93 1.06 1b8dK1 LEU 44 HD23 0.23 -0.01 0.01 -0.04 0.89 1.08 1b8dK1 SER 45 H 0.05 0.61 -0.06 -0.55 8.46 8.52 1b8dK1 SER 45 HA 0.12 -0.00 0.42 -0.75 4.49 4.27 1b8dK1 SER 45 HB2 0.08 -0.05 0.07 -0.04 3.95 4.01 1b8dK1 SER 45 HB3 0.05 0.01 0.12 -0.04 3.93 4.07 1b8dK1 GLY 46 H 0.06 0.48 -0.29 -0.55 8.43 8.13 1b8dK1 GLY 46 HA2 0.06 0.04 0.55 -0.51 4.01 4.14 1b8dK1 GLY 46 HA3 0.03 0.05 0.36 -0.51 4.01 3.94 1b8dK1 ASN 47 H 0.05 0.45 -0.19 -0.55 8.53 8.30 1b8dK1 ASN 47 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1b8dK1 ASN 47 HD22 -0.01 0.06 0.02 -0.04 7.74 7.76 1b8dK1 ASN 47 HA -0.03 0.15 0.95 -0.75 4.76 5.09 1b8dK1 ASN 47 HB2 -0.00 0.06 -0.03 -0.04 2.88 2.87 1b8dK1 ASN 47 HB3 0.00 0.04 0.08 -0.04 2.79 2.87 1b8dK1 HIS 48 H 0.14 0.35 -0.15 -0.55 8.41 8.20 1b8dK1 HIS 48 HA 0.07 0.02 0.35 -0.75 4.63 4.31 1b8dK1 HIS 48 HB2 0.07 -0.08 0.03 -0.04 3.26 3.25 1b8dK1 HIS 48 HB3 0.05 0.30 0.10 -0.04 3.20 3.61 1b8dK1 HIS 48 HD2 0.06 -0.05 -0.21 -0.04 6.97 6.72 1b8dK1 HIS 48 HE1 0.04 0.01 0.04 -0.04 7.75 7.80 1b8dK1 GLU 49 H -0.55 0.20 -0.17 -0.55 8.60 7.53 1b8dK1 GLU 49 HA -0.01 0.07 0.38 -0.75 4.29 3.96 1b8dK1 GLU 49 HB2 -0.17 0.02 0.09 -0.04 2.09 1.98 1b8dK1 GLU 49 HB3 -0.07 0.02 0.01 -0.04 1.99 1.91 1b8dK1 GLU 49 HG2 -0.07 0.01 0.03 -0.04 2.34 2.27 1b8dK1 GLU 49 HG3 -0.52 -0.02 0.03 -0.04 2.34 1.79 1b8dK1 ALA 50 H -0.04 0.18 -0.26 -0.55 8.40 7.74 1b8dK1 ALA 50 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1b8dK1 ALA 50 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1b8dK1 VAL 51 H 0.07 0.49 -0.06 -0.55 8.24 8.19 1b8dK1 VAL 51 HA 0.14 0.03 0.37 -0.75 4.13 3.93 1b8dK1 VAL 51 HB 0.16 0.06 0.12 -0.04 2.12 2.42 1b8dK1 VAL 51 HG13 0.24 -0.01 -0.11 -0.04 0.97 1.05 1b8dK1 VAL 51 HG23 0.07 0.06 -0.01 -0.04 0.95 1.03 1b8dK1 VAL 52 H 0.15 0.70 -0.14 -0.55 8.24 8.39 1b8dK1 VAL 52 HA 0.17 0.02 0.44 -0.75 4.13 4.00 1b8dK1 VAL 52 HB 0.17 0.11 0.11 -0.04 2.12 2.47 1b8dK1 VAL 52 HG13 0.21 -0.03 -0.08 -0.04 0.97 1.04 1b8dK1 VAL 52 HG23 0.21 0.02 -0.06 -0.04 0.95 1.07 1b8dK1 LYS 53 H 0.13 0.54 -0.11 -0.55 8.42 8.42 1b8dK1 LYS 53 HA 0.33 -0.01 0.42 -0.75 4.32 4.31 1b8dK1 LYS 53 HB2 0.05 0.06 0.15 -0.04 1.87 2.10 1b8dK1 LYS 53 HB3 0.08 0.10 0.21 -0.04 1.79 2.13 1b8dK1 LYS 53 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1b8dK1 LYS 53 HG3 0.07 -0.01 -0.12 -0.04 1.46 1.35 1b8dK1 LYS 53 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.69 1b8dK1 LYS 53 HD3 -0.12 0.00 0.02 -0.04 1.68 1.54 1b8dK1 LYS 53 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 1b8dK1 LYS 53 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1b8dK1 GLU 54 H 0.13 0.57 -0.12 -0.55 8.60 8.64 1b8dK1 GLU 54 HA 0.03 -0.01 0.30 -0.75 4.29 3.86 1b8dK1 GLU 54 HB2 0.26 0.14 0.15 -0.04 2.09 2.59 1b8dK1 GLU 54 HB3 0.45 -0.02 -0.04 -0.04 1.99 2.35 1b8dK1 GLU 54 HG2 0.11 -0.07 0.02 -0.04 2.34 2.37 1b8dK1 GLU 54 HG3 0.12 0.15 0.07 -0.04 2.34 2.64 1b8dK1 ALA 55 H 0.15 0.57 -0.14 -0.55 8.40 8.44 1b8dK1 ALA 55 HA 0.02 0.03 0.48 -0.75 4.34 4.12 1b8dK1 ALA 55 HB3 0.12 0.01 0.14 -0.04 1.41 1.64 1b8dK1 GLY 56 H -0.04 0.69 -0.12 -0.55 8.43 8.42 1b8dK1 GLY 56 HA2 -0.55 -0.00 0.40 -0.51 4.01 3.35 1b8dK1 GLY 56 HA3 -1.04 0.06 0.33 -0.51 4.01 2.85 1b8dK1 ASP 57 H 0.05 0.74 -0.06 -0.55 8.40 8.58 1b8dK1 ASP 57 HA 0.15 -0.01 0.41 -0.75 4.63 4.42 1b8dK1 ASP 57 HB2 -0.08 0.13 0.14 -0.04 2.71 2.86 1b8dK1 ASP 57 HB3 -0.03 -0.06 -0.00 -0.04 2.70 2.57 1b8dK1 ALA 58 H -0.36 0.61 -0.23 -0.55 8.40 7.88 1b8dK1 ALA 58 HA -0.37 -0.01 0.33 -0.75 4.34 3.53 1b8dK1 ALA 58 HB3 -0.98 0.05 0.09 -0.04 1.41 0.52 1b8dK1 CYS 59 H -0.32 0.49 -0.27 -0.55 8.50 7.85 1b8dK1 CYS 59 HA -0.28 -0.01 0.42 -0.75 4.58 3.97 1b8dK1 CYS 59 HB2 -0.42 0.03 0.13 -0.04 2.97 2.67 1b8dK1 CYS 59 HB3 -0.59 0.17 0.23 -0.04 2.97 2.74 1b8dK1 PHE 60 H -0.24 0.59 -0.05 -0.55 8.34 8.09 1b8dK1 PHE 60 HA -0.08 0.05 0.29 -0.75 4.62 4.13 1b8dK1 PHE 60 HB2 -0.06 0.09 0.08 -0.04 3.15 3.22 1b8dK1 PHE 60 HB3 -0.05 -0.04 -0.03 -0.04 3.06 2.90 1b8dK1 PHE 60 HD2 -0.12 0.08 -0.02 -0.04 7.28 7.18 1b8dK1 PHE 60 HE2 -0.19 -0.03 -0.05 -0.04 7.38 7.07 1b8dK1 PHE 60 HZ -0.12 0.01 -0.02 -0.04 7.32 7.15 1b8dK1 ALA 61 H -0.05 0.56 -0.33 -0.55 8.40 8.03 1b8dK1 ALA 61 HA -0.00 0.00 0.45 -0.75 4.34 4.03 1b8dK1 ALA 61 HB3 -0.07 0.01 0.06 -0.04 1.41 1.36 1b8dK1 LYS 62 H -0.18 0.40 -0.31 -0.55 8.42 7.78 1b8dK1 LYS 62 HA -0.19 0.05 0.50 -0.75 4.32 3.93 1b8dK1 LYS 62 HB2 -0.28 0.07 0.12 -0.04 1.87 1.74 1b8dK1 LYS 62 HB3 -0.57 0.09 0.16 -0.04 1.79 1.43 1b8dK1 LYS 62 HG2 -0.90 -0.06 -0.09 -0.04 1.46 0.37 1b8dK1 LYS 62 HG3 -0.30 -0.03 0.06 -0.04 1.46 1.15 1b8dK1 LYS 62 HD2 -0.22 0.01 0.00 -0.04 1.69 1.44 1b8dK1 LYS 62 HD3 -0.51 -0.00 -0.00 -0.04 1.68 1.12 1b8dK1 LYS 62 HE2 -0.34 -0.04 -0.04 -0.04 2.99 2.54 1b8dK1 LYS 62 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1b8dK1 TYR 63 H -0.13 0.58 -0.08 -0.55 8.29 8.11 1b8dK1 TYR 63 HA 0.14 0.13 0.91 -0.75 4.56 4.98 1b8dK1 TYR 63 HB2 -0.20 0.09 0.14 -0.04 3.06 3.05 1b8dK1 TYR 63 HB3 -0.15 -0.13 0.11 -0.04 2.98 2.77 1b8dK1 TYR 63 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1b8dK1 TYR 63 HE2 -0.02 0.06 -0.19 -0.04 6.85 6.66 1b8dK1 SER 64 H 0.13 0.32 -0.17 -0.55 8.46 8.19 1b8dK1 SER 64 HA 0.11 0.18 0.39 -0.75 4.49 4.42 1b8dK1 SER 64 HB2 0.05 -0.04 0.08 -0.04 3.95 4.00 1b8dK1 SER 64 HB3 0.05 0.18 0.09 -0.04 3.93 4.21 1b8dK1 TYR 65 H 0.30 0.10 -0.38 -0.55 8.29 7.76 1b8dK1 TYR 65 HA 0.04 0.08 0.29 -0.75 4.56 4.22 1b8dK1 TYR 65 HB2 0.03 0.03 0.07 -0.04 3.06 3.15 1b8dK1 TYR 65 HB3 0.05 0.01 0.07 -0.04 2.98 3.07 1b8dK1 TYR 65 HD2 0.07 -0.01 -0.08 -0.04 7.15 7.09 1b8dK1 TYR 65 HE2 -0.24 0.02 -0.04 -0.04 6.85 6.55 1b8dK1 LEU 66 H -0.32 0.49 -0.50 -0.55 8.37 7.49 1b8dK1 LEU 66 HA -0.43 -0.00 0.40 -0.75 4.35 3.57 1b8dK1 LEU 66 HB2 0.08 0.18 0.03 -0.04 1.64 1.89 1b8dK1 LEU 66 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 1b8dK1 LEU 66 HG -0.79 -0.03 0.05 -0.04 1.64 0.83 1b8dK1 LEU 66 HD13 -0.36 0.02 -0.02 -0.04 0.93 0.54 1b8dK1 LEU 66 HD23 -0.39 -0.02 0.07 -0.04 0.89 0.50 1b8dK1 LYS 67 H -0.01 0.50 -0.42 -0.55 8.42 7.94 1b8dK1 LYS 67 HA -0.05 0.20 0.22 -0.75 4.32 3.94 1b8dK1 LYS 67 HB2 -0.01 0.14 0.07 -0.04 1.87 2.03 1b8dK1 LYS 67 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.71 1b8dK1 LYS 67 HG2 -0.21 0.05 0.01 -0.04 1.46 1.27 1b8dK1 LYS 67 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.31 1b8dK1 LYS 67 HD2 -0.02 0.04 0.05 -0.04 1.69 1.71 1b8dK1 LYS 67 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.51 1b8dK1 LYS 67 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 1b8dK1 LYS 67 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1b8dK1 ASN 68 H 0.01 0.37 -0.52 -0.55 8.53 7.84 1b8dK1 ASN 68 HD21 0.11 -0.06 0.01 -0.04 7.03 7.05 1b8dK1 ASN 68 HD22 0.14 0.03 0.05 -0.04 7.74 7.92 1b8dK1 ASN 68 HA 0.02 0.02 0.45 -0.75 4.76 4.50 1b8dK1 ASN 68 HB2 0.09 0.15 0.06 -0.04 2.88 3.13 1b8dK1 ASN 68 HB3 0.05 0.01 0.02 -0.04 2.79 2.82 1b8dK1 ALA 69 H 0.02 0.08 0.17 -0.55 8.40 8.12 1b8dK1 ALA 69 HA 0.01 0.04 0.44 -0.75 4.34 4.07 1b8dK1 ALA 69 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1b8dK1 GLY 70 H 0.01 0.13 0.26 -0.55 8.43 8.28 1b8dK1 GLY 70 HA2 0.02 -0.01 0.37 -0.51 4.01 3.87 1b8dK1 GLY 70 HA3 0.02 0.10 0.59 -0.51 4.01 4.22 1b8dK1 GLU 71 H 0.01 0.50 -0.06 -0.55 8.60 8.50 1b8dK1 GLU 71 HA 0.02 0.21 0.89 -0.75 4.29 4.67 1b8dK1 GLU 71 HB2 -0.03 0.22 0.07 -0.04 2.09 2.31 1b8dK1 GLU 71 HB3 -0.07 -0.21 0.22 -0.04 1.99 1.89 1b8dK1 GLU 71 HG2 0.06 0.05 -0.29 -0.04 2.34 2.13 1b8dK1 GLU 71 HG3 0.13 0.16 -0.01 -0.04 2.34 2.58 1b8dK1 ALA 72 H -0.05 0.11 0.24 -0.55 8.40 8.15 1b8dK1 ALA 72 HA 0.00 0.14 0.45 -0.75 4.34 4.18 1b8dK1 ALA 72 HB3 -0.06 0.06 0.22 -0.04 1.41 1.58 1b8dK1 GLY 73 H -0.01 0.47 -0.23 -0.55 8.43 8.12 1b8dK1 GLY 73 HA2 0.04 0.11 0.82 -0.51 4.01 4.47 1b8dK1 GLY 73 HA3 0.11 -0.05 0.17 -0.51 4.01 3.73 1b8dK1 ASP 74 H -0.01 0.37 -0.20 -0.55 8.40 8.01 1b8dK1 ASP 74 HA -0.03 0.24 0.33 -0.75 4.63 4.41 1b8dK1 ASP 74 HB2 -0.01 -0.10 0.00 -0.04 2.71 2.57 1b8dK1 ASP 74 HB3 -0.00 0.24 0.02 -0.04 2.70 2.92 1b8dK1 SER 75 H -0.04 0.25 -0.65 -0.55 8.46 7.48 1b8dK1 SER 75 HA -0.03 0.19 0.49 -0.75 4.49 4.38 1b8dK1 SER 75 HB2 -0.02 0.01 0.15 -0.04 3.95 4.06 1b8dK1 SER 75 HB3 -0.01 0.17 -0.24 -0.04 3.93 3.81 1b8dK1 PRO 76 HA -0.07 0.12 0.43 -0.51 4.44 4.41 1b8dK1 PRO 76 HB2 -0.03 -0.00 0.11 -0.04 2.28 2.32 1b8dK1 PRO 76 HB3 -0.05 0.07 0.09 -0.04 2.02 2.10 1b8dK1 PRO 76 HG2 -0.03 0.08 0.10 -0.04 2.03 2.13 1b8dK1 PRO 76 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 1b8dK1 PRO 76 HD2 -0.02 0.08 0.22 -0.04 3.68 3.91 1b8dK1 PRO 76 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 1b8dK1 GLU 77 H -0.02 0.17 -0.12 -0.55 8.60 8.08 1b8dK1 GLU 77 HA 0.00 0.08 0.37 -0.75 4.29 3.98 1b8dK1 GLU 77 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1b8dK1 GLU 77 HB3 0.00 0.00 0.03 -0.04 1.99 1.99 1b8dK1 GLU 77 HG2 0.02 0.03 -0.15 -0.04 2.34 2.20 1b8dK1 GLU 77 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1b8dK1 LYS 78 H -0.00 0.07 -0.36 -0.55 8.42 7.58 1b8dK1 LYS 78 HA 0.03 0.07 0.38 -0.75 4.32 4.05 1b8dK1 LYS 78 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1b8dK1 LYS 78 HB3 0.03 0.51 0.13 -0.04 1.79 2.42 1b8dK1 LYS 78 HG2 0.01 -0.14 -0.04 -0.04 1.46 1.25 1b8dK1 LYS 78 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.24 1b8dK1 LYS 78 HD2 0.02 0.22 0.04 -0.04 1.69 1.93 1b8dK1 LYS 78 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1b8dK1 LYS 78 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1b8dK1 LYS 78 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.82 1b8dK1 ILE 79 H -0.02 0.48 -0.10 -0.55 8.25 8.07 1b8dK1 ILE 79 HA 0.14 0.05 0.44 -0.75 4.18 4.06 1b8dK1 ILE 79 HB -0.09 0.08 0.18 -0.04 1.89 2.02 1b8dK1 ILE 79 HG12 -0.61 -0.05 0.06 -0.04 1.49 0.86 1b8dK1 ILE 79 HG13 -0.16 0.09 0.09 -0.04 1.21 1.19 1b8dK1 ILE 79 HG23 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1b8dK1 ILE 79 HD13 -0.34 0.00 -0.02 -0.04 0.88 0.48 1b8dK1 ASN 80 H 0.03 0.59 -0.12 -0.55 8.53 8.48 1b8dK1 ASN 80 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 1b8dK1 ASN 80 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.62 1b8dK1 ASN 80 HA 0.09 -0.00 0.43 -0.75 4.76 4.52 1b8dK1 ASN 80 HB2 0.02 0.11 0.15 -0.04 2.88 3.12 1b8dK1 ASN 80 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 1b8dK1 LYS 81 H 0.07 0.53 -0.20 -0.55 8.42 8.27 1b8dK1 LYS 81 HA 0.06 -0.01 0.51 -0.75 4.32 4.12 1b8dK1 LYS 81 HB2 0.06 0.20 0.19 -0.04 1.87 2.28 1b8dK1 LYS 81 HB3 0.08 -0.04 0.06 -0.04 1.79 1.84 1b8dK1 LYS 81 HG2 0.05 -0.07 0.04 -0.04 1.46 1.44 1b8dK1 LYS 81 HG3 0.04 0.19 0.06 -0.04 1.46 1.72 1b8dK1 LYS 81 HD2 0.05 0.02 -0.02 -0.04 1.69 1.71 1b8dK1 LYS 81 HD3 0.07 -0.01 0.01 -0.04 1.68 1.70 1b8dK1 LYS 81 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 1b8dK1 LYS 81 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 1b8dK1 CYS 82 H 0.12 0.43 -0.32 -0.55 8.50 8.18 1b8dK1 CYS 82 HA -0.04 0.04 0.43 -0.75 4.58 4.25 1b8dK1 CYS 82 HB2 0.10 0.11 0.12 -0.04 2.97 3.26 1b8dK1 CYS 82 HB3 0.20 0.16 0.21 -0.04 2.97 3.50 1b8dK1 TYR 83 H 0.31 0.52 -0.01 -0.55 8.29 8.56 1b8dK1 TYR 83 HA 0.03 0.04 0.46 -0.75 4.56 4.34 1b8dK1 TYR 83 HB2 0.03 0.10 0.16 -0.04 3.06 3.31 1b8dK1 TYR 83 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 1b8dK1 TYR 83 HD2 0.06 0.20 -0.02 -0.04 7.15 7.36 1b8dK1 TYR 83 HE2 0.03 0.08 0.05 -0.04 6.85 6.97 1b8dK1 ARG 84 H 0.14 0.59 -0.19 -0.55 8.46 8.45 1b8dK1 ARG 84 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 1b8dK1 ARG 84 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 1b8dK1 ARG 84 HB3 0.02 0.13 0.20 -0.04 1.80 2.11 1b8dK1 ARG 84 HG2 -0.50 -0.05 -0.15 -0.04 1.67 0.93 1b8dK1 ARG 84 HG3 -0.16 -0.04 0.03 -0.04 1.67 1.45 1b8dK1 ARG 84 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1b8dK1 ARG 84 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1b8dK1 ASP 85 H 0.08 0.53 -0.34 -0.55 8.40 8.12 1b8dK1 ASP 85 HA 0.21 0.02 0.43 -0.75 4.63 4.53 1b8dK1 ASP 85 HB2 0.18 0.17 0.20 -0.04 2.71 3.22 1b8dK1 ASP 85 HB3 0.53 -0.07 -0.03 -0.04 2.70 3.09 1b8dK1 ILE 86 H 0.12 0.54 -0.13 -0.55 8.25 8.23 1b8dK1 ILE 86 HA 0.44 0.01 0.47 -0.75 4.18 4.34 1b8dK1 ILE 86 HB 0.06 0.13 0.21 -0.04 1.89 2.26 1b8dK1 ILE 86 HG12 -0.17 -0.05 0.02 -0.04 1.49 1.25 1b8dK1 ILE 86 HG13 -0.11 0.19 0.09 -0.04 1.21 1.34 1b8dK1 ILE 86 HG23 0.17 -0.02 -0.05 -0.04 0.93 0.98 1b8dK1 ILE 86 HD13 -0.35 -0.03 -0.11 -0.04 0.88 0.36 1b8dK1 ASP 87 H 0.13 0.62 -0.23 -0.55 8.40 8.37 1b8dK1 ASP 87 HA 0.16 -0.03 0.31 -0.75 4.63 4.32 1b8dK1 ASP 87 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 1b8dK1 ASP 87 HB3 -0.04 0.21 0.14 -0.04 2.70 2.97 1b8dK1 HIS 88 H 0.07 0.60 -0.13 -0.55 8.41 8.40 1b8dK1 HIS 88 HA 0.01 -0.02 0.44 -0.75 4.63 4.30 1b8dK1 HIS 88 HB2 0.06 0.15 0.23 -0.04 3.26 3.66 1b8dK1 HIS 88 HB3 -0.05 -0.02 0.01 -0.04 3.20 3.10 1b8dK1 HIS 88 HD2 0.05 0.00 -0.03 -0.04 6.97 6.95 1b8dK1 HIS 88 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1b8dK1 TYR 89 H 0.38 0.62 -0.18 -0.55 8.29 8.55 1b8dK1 TYR 89 HA 0.09 0.01 0.45 -0.75 4.56 4.36 1b8dK1 TYR 89 HB2 0.36 0.14 0.19 -0.04 3.06 3.71 1b8dK1 TYR 89 HB3 -0.12 -0.06 -0.04 -0.04 2.98 2.72 1b8dK1 TYR 89 HD2 0.19 0.04 -0.03 -0.04 7.15 7.31 1b8dK1 TYR 89 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 1b8dK1 MET 90 H 0.25 0.68 -0.11 -0.55 8.47 8.75 1b8dK1 MET 90 HA 0.12 -0.00 0.43 -0.75 4.52 4.31 1b8dK1 MET 90 HB2 0.15 0.13 0.15 -0.04 2.15 2.55 1b8dK1 MET 90 HB3 0.15 -0.06 0.00 -0.04 2.03 2.08 1b8dK1 MET 90 HG2 0.27 0.22 0.00 -0.04 2.63 3.08 1b8dK1 MET 90 HG3 0.23 -0.05 -0.07 -0.04 2.56 2.63 1b8dK1 MET 90 HE3 0.25 0.00 -0.07 -0.04 2.10 2.24 1b8dK1 ARG 91 H 0.03 0.65 -0.21 -0.55 8.46 8.38 1b8dK1 ARG 91 HA -0.22 0.00 0.44 -0.75 4.34 3.81 1b8dK1 ARG 91 HB2 -0.09 0.07 0.10 -0.04 1.90 1.94 1b8dK1 ARG 91 HB3 -0.10 0.14 0.16 -0.04 1.80 1.96 1b8dK1 ARG 91 HG2 -0.71 -0.03 -0.10 -0.04 1.67 0.79 1b8dK1 ARG 91 HG3 -0.34 -0.05 0.06 -0.04 1.67 1.30 1b8dK1 ARG 91 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 1b8dK1 ARG 91 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1b8dK1 LEU 92 H -0.05 0.61 -0.16 -0.55 8.37 8.21 1b8dK1 LEU 92 HA -0.06 0.00 0.36 -0.75 4.35 3.90 1b8dK1 LEU 92 HB2 0.05 0.13 0.13 -0.04 1.64 1.91 1b8dK1 LEU 92 HB3 0.11 -0.16 -0.09 -0.04 1.64 1.45 1b8dK1 LEU 92 HG 0.03 0.30 0.06 -0.04 1.64 1.98 1b8dK1 LEU 92 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1b8dK1 LEU 92 HD23 0.47 -0.01 -0.12 -0.04 0.89 1.19 1b8dK1 ILE 93 H 0.01 0.56 -0.28 -0.55 8.25 8.00 1b8dK1 ILE 93 HA 0.02 -0.02 0.44 -0.75 4.18 3.86 1b8dK1 ILE 93 HB 0.04 0.13 0.16 -0.04 1.89 2.18 1b8dK1 ILE 93 HG12 -0.05 -0.08 -0.06 -0.04 1.49 1.26 1b8dK1 ILE 93 HG13 -0.00 0.04 -0.01 -0.04 1.21 1.20 1b8dK1 ILE 93 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1b8dK1 ILE 93 HD13 -0.19 -0.00 -0.13 -0.04 0.88 0.51 1b8dK1 ASN 94 H -0.02 0.58 -0.17 -0.55 8.53 8.38 1b8dK1 ASN 94 HD21 0.08 -0.04 -0.05 -0.04 7.03 6.97 1b8dK1 ASN 94 HD22 0.05 0.16 0.14 -0.04 7.74 8.06 1b8dK1 ASN 94 HA 0.07 -0.01 0.46 -0.75 4.76 4.53 1b8dK1 ASN 94 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 1b8dK1 ASN 94 HB3 -0.13 0.20 0.26 -0.04 2.79 3.08 1b8dK1 TYR 95 H -0.07 0.60 -0.16 -0.55 8.29 8.11 1b8dK1 TYR 95 HA 0.04 0.01 0.36 -0.75 4.56 4.21 1b8dK1 TYR 95 HB2 0.06 0.16 0.18 -0.04 3.06 3.42 1b8dK1 TYR 95 HB3 0.02 -0.08 0.01 -0.04 2.98 2.90 1b8dK1 TYR 95 HD2 0.25 -0.06 -0.04 -0.04 7.15 7.26 1b8dK1 TYR 95 HE2 0.13 -0.01 -0.04 -0.04 6.85 6.89 1b8dK1 SER 96 H 0.10 0.61 -0.17 -0.55 8.46 8.46 1b8dK1 SER 96 HA -0.02 0.04 0.55 -0.75 4.49 4.30 1b8dK1 SER 96 HB2 -0.00 0.11 0.19 -0.04 3.95 4.21 1b8dK1 SER 96 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 1b8dK1 LEU 97 H 0.05 0.60 -0.19 -0.55 8.37 8.28 1b8dK1 LEU 97 HA 0.01 -0.01 0.51 -0.75 4.35 4.11 1b8dK1 LEU 97 HB2 0.07 0.12 0.20 -0.04 1.64 1.99 1b8dK1 LEU 97 HB3 0.05 0.06 0.07 -0.04 1.64 1.79 1b8dK1 LEU 97 HG 0.06 0.19 0.04 -0.04 1.64 1.89 1b8dK1 LEU 97 HD13 0.17 -0.05 -0.17 -0.04 0.93 0.85 1b8dK1 LEU 97 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 1b8dK1 VAL 98 H 0.07 0.55 -0.11 -0.55 8.24 8.20 1b8dK1 VAL 98 HA 0.03 0.01 0.41 -0.75 4.13 3.84 1b8dK1 VAL 98 HB 0.09 0.10 0.18 -0.04 2.12 2.44 1b8dK1 VAL 98 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1b8dK1 VAL 98 HG23 0.09 0.05 0.03 -0.04 0.95 1.07 1b8dK1 VAL 99 H 0.02 0.63 -0.03 -0.55 8.24 8.31 1b8dK1 VAL 99 HA -0.02 0.03 0.48 -0.75 4.13 3.87 1b8dK1 VAL 99 HB -0.05 0.10 0.16 -0.04 2.12 2.29 1b8dK1 VAL 99 HG13 -0.08 -0.05 -0.12 -0.04 0.97 0.68 1b8dK1 VAL 99 HG23 -0.06 0.00 0.02 -0.04 0.95 0.86 1b8dK1 GLY 100 H -0.02 0.31 -0.45 -0.55 8.43 7.73 1b8dK1 GLY 100 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1b8dK1 GLY 100 HA3 -0.03 -0.02 0.52 -0.51 4.01 3.98 1b8dK1 GLY 101 H -0.07 0.55 0.14 -0.55 8.43 8.50 1b8dK1 GLY 101 HA2 -0.11 0.06 0.56 -0.51 4.01 4.01 1b8dK1 GLY 101 HA3 -0.10 0.14 0.26 -0.51 4.01 3.81 1b8dK1 THR 102 H -0.19 0.16 0.10 -0.55 8.28 7.80 1b8dK1 THR 102 HA -0.21 0.17 0.59 -0.75 4.39 4.19 1b8dK1 THR 102 HB -0.37 -0.02 0.12 -0.04 4.32 4.01 1b8dK1 THR 102 HG23 -1.03 0.02 -0.03 -0.04 1.22 0.15 1b8dK1 GLY 103 H -0.14 0.32 -0.29 -0.55 8.43 7.78 1b8dK1 GLY 103 HA2 -0.15 -0.03 0.36 -0.51 4.01 3.67 1b8dK1 GLY 103 HA3 -0.19 0.09 0.26 -0.51 4.01 3.66 1b8dK1 PRO 104 HA -0.99 0.08 0.41 -0.51 4.44 3.43 1b8dK1 PRO 104 HB2 -0.00 0.10 0.04 -0.04 2.28 2.38 1b8dK1 PRO 104 HB3 -0.09 0.05 0.03 -0.04 2.02 1.97 1b8dK1 PRO 104 HG2 -0.07 0.13 -0.29 -0.04 2.03 1.77 1b8dK1 PRO 104 HG3 -0.34 0.05 -0.04 -0.04 2.03 1.66 1b8dK1 PRO 104 HD2 -0.13 0.20 -0.15 -0.04 3.68 3.55 1b8dK1 PRO 104 HD3 -0.20 0.11 -0.04 -0.04 3.65 3.48 1b8dK1 VAL 105 H -0.07 0.23 -0.15 -0.55 8.24 7.70 1b8dK1 VAL 105 HA 0.07 0.08 0.44 -0.75 4.13 3.96 1b8dK1 VAL 105 HB 0.05 0.05 -0.02 -0.04 2.12 2.15 1b8dK1 VAL 105 HG13 0.13 0.04 -0.01 -0.04 0.97 1.09 1b8dK1 VAL 105 HG23 0.15 0.00 -0.00 -0.04 0.95 1.06 1b8dK1 ASP 106 H -0.04 0.61 -0.14 -0.55 8.40 8.29 1b8dK1 ASP 106 HA 0.07 0.00 0.35 -0.75 4.63 4.30 1b8dK1 ASP 106 HB2 -0.07 0.11 0.15 -0.04 2.71 2.86 1b8dK1 ASP 106 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 1b8dK1 GLU 107 H -0.19 0.63 0.02 -0.55 8.60 8.52 1b8dK1 GLU 107 HA -0.00 0.07 0.64 -0.75 4.29 4.24 1b8dK1 GLU 107 HB2 -0.59 0.05 0.11 -0.04 2.09 1.62 1b8dK1 GLU 107 HB3 -0.05 -0.00 0.06 -0.04 1.99 1.96 1b8dK1 GLU 107 HG2 -0.08 -0.04 0.00 -0.04 2.34 2.18 1b8dK1 GLU 107 HG3 -0.20 0.10 0.13 -0.04 2.34 2.33 1b8dK1 TRP 108 H -0.02 0.42 -0.08 -0.55 7.97 7.74 1b8dK1 TRP 108 HE1 -0.02 -0.01 -0.07 -0.04 10.20 10.07 1b8dK1 TRP 108 HA -0.04 0.19 0.77 -0.75 4.62 4.79 1b8dK1 TRP 108 HB2 0.01 0.13 0.09 -0.04 3.23 3.42 1b8dK1 TRP 108 HB3 -0.04 -0.04 0.06 -0.04 3.23 3.18 1b8dK1 TRP 108 HD1 -0.02 0.15 -0.48 -0.04 7.22 6.82 1b8dK1 TRP 108 HE3 0.19 0.01 -0.03 -0.04 7.59 7.72 1b8dK1 TRP 108 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.32 1b8dK1 TRP 108 HZ3 -0.22 -0.02 -0.02 -0.04 7.13 6.83 1b8dK1 TRP 108 HH2 -0.14 -0.01 -0.02 -0.04 7.19 6.98 1b8dK1 GLY 109 H 0.10 0.23 -0.07 -0.55 8.43 8.14 1b8dK1 GLY 109 HA2 -0.12 0.19 0.95 -0.51 4.01 4.52 1b8dK1 GLY 109 HA3 -0.10 -0.06 0.34 -0.51 4.01 3.69 1b8dK1 ILE 110 H 0.06 0.66 0.28 -0.55 8.25 8.70 1b8dK1 ILE 110 HA 0.06 0.07 0.41 -0.75 4.18 3.97 1b8dK1 ILE 110 HB 0.05 0.03 0.20 -0.04 1.89 2.12 1b8dK1 ILE 110 HG12 0.11 0.03 -0.05 -0.04 1.49 1.54 1b8dK1 ILE 110 HG13 0.14 0.04 -0.06 -0.04 1.21 1.28 1b8dK1 ILE 110 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1b8dK1 ILE 110 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1b8dK1 ALA 111 H 0.02 0.59 0.11 -0.55 8.40 8.57 1b8dK1 ALA 111 HA -0.01 -0.10 0.46 -0.75 4.34 3.94 1b8dK1 ALA 111 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 1b8dK1 GLY 112 H -0.04 0.11 0.25 -0.55 8.43 8.21 1b8dK1 GLY 112 HA2 -0.05 -0.05 0.39 -0.51 4.01 3.79 1b8dK1 GLY 112 HA3 -0.05 0.18 0.50 -0.51 4.01 4.13 1b8dK1 SER 113 H -0.11 0.63 -0.42 -0.55 8.46 8.01 1b8dK1 SER 113 HA -0.48 0.06 0.31 -0.75 4.49 3.63 1b8dK1 SER 113 HB2 -0.51 -0.08 0.06 -0.04 3.95 3.39 1b8dK1 SER 113 HB3 -0.14 0.37 0.17 -0.04 3.93 4.29 1b8dK1 ARG 114 H -0.15 0.16 -0.09 -0.55 8.46 7.83 1b8dK1 ARG 114 HA -0.10 0.11 0.49 -0.75 4.34 4.08 1b8dK1 ARG 114 HB2 -0.05 -0.04 0.07 -0.04 1.90 1.84 1b8dK1 ARG 114 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 1b8dK1 ARG 114 HG2 -0.02 0.05 0.07 -0.04 1.67 1.72 1b8dK1 ARG 114 HG3 -0.05 0.01 0.10 -0.04 1.67 1.68 1b8dK1 ARG 114 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1b8dK1 ARG 114 HD3 -0.02 0.16 0.04 -0.04 3.22 3.36 1b8dK1 GLU 115 H -0.10 0.18 -0.31 -0.55 8.60 7.82 1b8dK1 GLU 115 HA -0.02 0.09 0.54 -0.75 4.29 4.14 1b8dK1 GLU 115 HB2 -0.05 0.14 0.14 -0.04 2.09 2.28 1b8dK1 GLU 115 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1b8dK1 GLU 115 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1b8dK1 GLU 115 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1b8dK1 VAL 116 H -0.15 0.45 -0.07 -0.55 8.24 7.92 1b8dK1 VAL 116 HA 0.01 0.05 0.47 -0.75 4.13 3.90 1b8dK1 VAL 116 HB -0.31 0.09 0.14 -0.04 2.12 2.01 1b8dK1 VAL 116 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1b8dK1 VAL 116 HG23 -0.06 0.07 0.03 -0.04 0.95 0.94 1b8dK1 TYR 117 H -0.23 0.63 -0.04 -0.55 8.29 8.10 1b8dK1 TYR 117 HA 0.06 0.04 0.40 -0.75 4.56 4.31 1b8dK1 TYR 117 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 1b8dK1 TYR 117 HB3 0.07 0.27 0.14 -0.04 2.98 3.41 1b8dK1 TYR 117 HD2 -0.02 -0.05 -0.14 -0.04 7.15 6.89 1b8dK1 TYR 117 HE2 -0.13 -0.01 -0.04 -0.04 6.85 6.62 1b8dK1 ARG 118 H 0.08 0.33 -0.32 -0.55 8.46 7.99 1b8dK1 ARG 118 HA 0.07 0.00 0.42 -0.75 4.34 4.08 1b8dK1 ARG 118 HB2 0.04 0.12 0.20 -0.04 1.90 2.22 1b8dK1 ARG 118 HB3 0.03 0.07 0.21 -0.04 1.80 2.06 1b8dK1 ARG 118 HG2 0.03 0.00 -0.05 -0.04 1.67 1.61 1b8dK1 ARG 118 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1b8dK1 ARG 118 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1b8dK1 ARG 118 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 1b8dK1 ALA 119 H 0.05 0.50 -0.15 -0.55 8.40 8.26 1b8dK1 ALA 119 HA 0.04 0.01 0.36 -0.75 4.34 3.99 1b8dK1 ALA 119 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 1b8dK1 LEU 120 H 0.10 0.53 -0.20 -0.55 8.37 8.25 1b8dK1 LEU 120 HA 0.06 0.14 0.73 -0.75 4.35 4.52 1b8dK1 LEU 120 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 1b8dK1 LEU 120 HB3 0.08 -0.05 0.10 -0.04 1.64 1.73 1b8dK1 LEU 120 HG 0.10 0.15 0.04 -0.04 1.64 1.88 1b8dK1 LEU 120 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 1b8dK1 LEU 120 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 1b8dK1 ASN 121 H 0.08 0.28 -0.55 -0.55 8.53 7.79 1b8dK1 ASN 121 HD21 0.04 -0.08 0.13 -0.04 7.03 7.08 1b8dK1 ASN 121 HD22 0.03 0.09 0.08 -0.04 7.74 7.91 1b8dK1 ASN 121 HA 0.06 -0.01 0.32 -0.75 4.76 4.37 1b8dK1 ASN 121 HB2 0.04 0.01 -0.07 -0.04 2.88 2.82 1b8dK1 ASN 121 HB3 0.04 0.17 -0.16 -0.04 2.79 2.80 1b8dK1 LEU 122 H 0.11 0.78 0.04 -0.55 8.37 8.75 1b8dK1 LEU 122 HA -0.01 0.17 0.89 -0.75 4.35 4.64 1b8dK1 LEU 122 HB2 0.04 -0.12 0.14 -0.04 1.64 1.66 1b8dK1 LEU 122 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1b8dK1 LEU 122 HG 0.13 -0.00 -0.35 -0.04 1.64 1.38 1b8dK1 LEU 122 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 1b8dK1 LEU 122 HD23 0.02 0.05 -0.09 -0.04 0.89 0.84 1b8dK1 PRO 123 HA 0.02 0.05 0.54 -0.51 4.44 4.54 1b8dK1 PRO 123 HB2 -0.12 -0.12 0.04 -0.04 2.28 2.04 1b8dK1 PRO 123 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1b8dK1 PRO 123 HG2 -0.20 -0.08 0.14 -0.04 2.03 1.85 1b8dK1 PRO 123 HG3 -0.13 0.06 0.08 -0.04 2.03 2.01 1b8dK1 PRO 123 HD2 -0.10 0.12 0.25 -0.04 3.68 3.91 1b8dK1 PRO 123 HD3 -0.03 0.26 0.04 -0.04 3.65 3.88 1b8dK1 GLY 124 H 0.05 0.22 0.23 -0.55 8.43 8.39 1b8dK1 GLY 124 HA2 0.16 0.11 0.42 -0.51 4.01 4.19 1b8dK1 GLY 124 HA3 0.08 0.18 0.39 -0.51 4.01 4.15 1b8dK1 SER 125 H -0.02 0.11 -0.16 -0.55 8.46 7.84 1b8dK1 SER 125 HA 0.03 0.08 0.33 -0.75 4.49 4.18 1b8dK1 SER 125 HB2 0.07 0.05 0.02 -0.04 3.95 4.05 1b8dK1 SER 125 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 1b8dK1 ALA 126 H -0.14 0.26 -0.47 -0.55 8.40 7.50 1b8dK1 ALA 126 HA 0.05 0.07 0.38 -0.75 4.34 4.08 1b8dK1 ALA 126 HB3 -0.38 0.05 0.04 -0.04 1.41 1.08 1b8dK1 TYR 127 H -0.07 0.33 -0.12 -0.55 8.29 7.88 1b8dK1 TYR 127 HA -0.56 0.04 0.49 -0.75 4.56 3.79 1b8dK1 TYR 127 HB2 -0.16 0.15 0.16 -0.04 3.06 3.17 1b8dK1 TYR 127 HB3 -0.34 -0.02 -0.03 -0.04 2.98 2.55 1b8dK1 TYR 127 HD2 -0.24 0.03 -0.05 -0.04 7.15 6.84 1b8dK1 TYR 127 HE2 -0.29 -0.01 -0.11 -0.04 6.85 6.40 1b8dK1 ILE 128 H 0.00 0.60 -0.11 -0.55 8.25 8.19 1b8dK1 ILE 128 HA 0.07 0.01 0.37 -0.75 4.18 3.88 1b8dK1 ILE 128 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1b8dK1 ILE 128 HG12 0.08 -0.00 0.01 -0.04 1.49 1.53 1b8dK1 ILE 128 HG13 0.07 0.10 -0.03 -0.04 1.21 1.31 1b8dK1 ILE 128 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 1b8dK1 ILE 128 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.68 1b8dK1 ALA 129 H -0.03 0.61 -0.25 -0.55 8.40 8.19 1b8dK1 ALA 129 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 1b8dK1 ALA 129 HB3 -0.05 0.05 0.11 -0.04 1.41 1.47 1b8dK1 ALA 130 H -0.29 0.46 -0.23 -0.55 8.40 7.80 1b8dK1 ALA 130 HA -0.13 0.10 0.49 -0.75 4.34 4.04 1b8dK1 ALA 130 HB3 -0.47 0.01 0.09 -0.04 1.41 1.00 1b8dK1 PHE 131 H -0.42 0.63 -0.09 -0.55 8.34 7.91 1b8dK1 PHE 131 HA 0.01 0.03 0.49 -0.75 4.62 4.39 1b8dK1 PHE 131 HB2 -0.05 0.06 0.07 -0.04 3.15 3.19 1b8dK1 PHE 131 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.94 1b8dK1 PHE 131 HD2 -0.07 -0.02 -0.17 -0.04 7.28 6.98 1b8dK1 PHE 131 HE2 -0.29 -0.00 -0.07 -0.04 7.38 6.98 1b8dK1 PHE 131 HZ -0.71 0.01 -0.03 -0.04 7.32 6.54 1b8dK1 THR 132 H 0.08 0.77 -0.09 -0.55 8.28 8.49 1b8dK1 THR 132 HA 0.05 -0.01 0.40 -0.75 4.39 4.08 1b8dK1 THR 132 HB 0.05 0.10 0.11 -0.04 4.32 4.54 1b8dK1 THR 132 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.11 1b8dK1 PHE 133 H 0.16 0.52 -0.26 -0.55 8.34 8.21 1b8dK1 PHE 133 HA 0.00 0.01 0.30 -0.75 4.62 4.18 1b8dK1 PHE 133 HB2 -0.04 0.04 0.10 -0.04 3.15 3.20 1b8dK1 PHE 133 HB3 -0.03 0.13 0.19 -0.04 3.06 3.31 1b8dK1 PHE 133 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 1b8dK1 PHE 133 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1b8dK1 PHE 133 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1b8dK1 THR 134 H 0.22 0.50 -0.13 -0.55 8.28 8.33 1b8dK1 THR 134 HA -0.00 0.01 0.39 -0.75 4.39 4.03 1b8dK1 THR 134 HB 0.16 0.07 0.11 -0.04 4.32 4.61 1b8dK1 THR 134 HG23 0.30 -0.03 -0.06 -0.04 1.22 1.40 1b8dK1 ARG 135 H 0.03 0.53 -0.29 -0.55 8.46 8.17 1b8dK1 ARG 135 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1b8dK1 ARG 135 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 1b8dK1 ARG 135 HB3 -0.01 0.12 0.15 -0.04 1.80 2.02 1b8dK1 ARG 135 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.47 1b8dK1 ARG 135 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.55 1b8dK1 ARG 135 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1b8dK1 ARG 135 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1b8dK1 ASP 136 H -0.06 0.59 -0.09 -0.55 8.40 8.29 1b8dK1 ASP 136 HA -0.04 0.04 0.49 -0.75 4.63 4.38 1b8dK1 ASP 136 HB2 -0.10 0.10 0.09 -0.04 2.71 2.76 1b8dK1 ASP 136 HB3 -0.06 -0.06 0.08 -0.04 2.70 2.62 1b8dK1 ARG 137 H -0.20 0.27 -0.55 -0.55 8.46 7.42 1b8dK1 ARG 137 HA -0.21 0.02 0.49 -0.75 4.34 3.89 1b8dK1 ARG 137 HB2 -0.86 0.08 0.03 -0.04 1.90 1.11 1b8dK1 ARG 137 HB3 -0.22 0.13 0.09 -0.04 1.80 1.77 1b8dK1 ARG 137 HG2 -0.11 -0.07 -0.06 -0.04 1.67 1.40 1b8dK1 ARG 137 HG3 -0.08 -0.05 -0.15 -0.04 1.67 1.34 1b8dK1 ARG 137 HD2 -0.10 0.01 0.07 -0.04 3.22 3.15 1b8dK1 ARG 137 HD3 -0.32 0.02 -0.01 -0.04 3.22 2.86 1b8dK1 LEU 138 H 0.00 0.30 -0.26 -0.55 8.37 7.87 1b8dK1 LEU 138 HA 0.01 -0.07 0.39 -0.75 4.35 3.92 1b8dK1 LEU 138 HB2 0.23 0.07 0.11 -0.04 1.64 2.00 1b8dK1 LEU 138 HB3 0.08 0.11 0.06 -0.04 1.64 1.85 1b8dK1 LEU 138 HG 0.03 -0.07 -0.40 -0.04 1.64 1.16 1b8dK1 LEU 138 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 1b8dK1 LEU 138 HD23 0.20 -0.03 -0.06 -0.04 0.89 0.95 1b8dK1 CYS 139 H -0.01 0.10 0.15 -0.55 8.50 8.19 1b8dK1 CYS 139 HA -0.01 0.21 0.87 -0.75 4.58 4.90 1b8dK1 CYS 139 HB2 -0.01 0.23 -0.03 -0.04 2.97 3.11 1b8dK1 CYS 139 HB3 -0.01 -0.13 0.17 -0.04 2.97 2.96 1b8dK1 VAL 140 H 0.00 0.32 0.15 -0.55 8.24 8.17 1b8dK1 VAL 140 HA -0.01 0.13 0.91 -0.75 4.13 4.41 1b8dK1 VAL 140 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1b8dK1 VAL 140 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 1b8dK1 VAL 140 HG23 0.01 0.04 -0.19 -0.04 0.95 0.77 1b8dK1 PRO 141 HA -0.01 0.31 0.36 -0.51 4.44 4.60 1b8dK1 PRO 141 HB2 -0.00 0.04 0.07 -0.04 2.28 2.34 1b8dK1 PRO 141 HB3 -0.00 -0.07 0.08 -0.04 2.02 2.00 1b8dK1 PRO 141 HG2 -0.00 0.07 -0.08 -0.04 2.03 1.97 1b8dK1 PRO 141 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1b8dK1 PRO 141 HD2 -0.00 0.13 0.31 -0.04 3.68 4.08 1b8dK1 PRO 141 HD3 -0.00 0.09 0.15 -0.04 3.65 3.85 1b8dK1 ARG 142 H -0.01 0.06 -0.32 -0.55 8.46 7.65 1b8dK1 ARG 142 HA -0.01 0.06 0.36 -0.75 4.34 3.99 1b8dK1 ARG 142 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.83 1b8dK1 ARG 142 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1b8dK1 ARG 142 HG2 -0.01 0.05 -0.27 -0.04 1.67 1.39 1b8dK1 ARG 142 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1b8dK1 ARG 142 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1b8dK1 ARG 142 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1b8dK1 ASP 143 H -0.02 0.71 0.19 -0.55 8.40 8.73 1b8dK1 ASP 143 HA -0.04 0.13 0.66 -0.75 4.63 4.64 1b8dK1 ASP 143 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 1b8dK1 ASP 143 HB3 -0.09 -0.02 0.04 -0.04 2.70 2.60 1b8dK1 MET 144 H -0.03 0.23 -0.04 -0.55 8.47 8.08 1b8dK1 MET 144 HA -0.03 0.11 0.32 -0.75 4.52 4.17 1b8dK1 MET 144 HB2 -0.04 -0.19 0.06 -0.04 2.15 1.95 1b8dK1 MET 144 HB3 -0.08 0.25 0.02 -0.04 2.03 2.18 1b8dK1 MET 144 HG2 -0.08 -0.06 -0.32 -0.04 2.63 2.13 1b8dK1 MET 144 HG3 -0.03 0.07 -0.29 -0.04 2.56 2.27 1b8dK1 MET 144 HE3 -0.42 0.05 -0.11 -0.04 2.10 1.57 1b8dK1 SER 145 H -0.01 0.11 0.12 -0.55 8.46 8.14 1b8dK1 SER 145 HA -0.00 0.18 0.44 -0.75 4.49 4.35 1b8dK1 SER 145 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 1b8dK1 SER 145 HB3 -0.00 0.15 0.15 -0.04 3.93 4.19 1b8dK1 SER 146 H 0.00 0.19 0.20 -0.55 8.46 8.31 1b8dK1 SER 146 HA 0.01 0.17 0.38 -0.75 4.49 4.30 1b8dK1 SER 146 HB2 0.01 0.08 0.02 -0.04 3.95 4.01 1b8dK1 SER 146 HB3 0.01 0.10 0.13 -0.04 3.93 4.13 1b8dK1 GLN 147 H 0.01 0.11 0.01 -0.55 8.47 8.05 1b8dK1 GLN 147 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 1b8dK1 GLN 147 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1b8dK1 GLN 147 HA 0.02 0.13 0.49 -0.75 4.36 4.25 1b8dK1 GLN 147 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1b8dK1 GLN 147 HB3 0.01 0.05 0.05 -0.04 2.02 2.10 1b8dK1 GLN 147 HG2 0.01 -0.03 0.06 -0.04 2.40 2.39 1b8dK1 GLN 147 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1b8dK1 ALA 148 H 0.01 0.03 -0.35 -0.55 8.40 7.55 1b8dK1 ALA 148 HA 0.03 0.21 0.44 -0.75 4.34 4.27 1b8dK1 ALA 148 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1b8dK1 GLY 149 H 0.03 0.40 -0.38 -0.55 8.43 7.94 1b8dK1 GLY 149 HA2 0.11 0.03 0.27 -0.51 4.01 3.91 1b8dK1 GLY 149 HA3 0.05 0.14 0.21 -0.51 4.01 3.90 1b8dK1 VAL 150 H 0.04 0.46 -0.11 -0.55 8.24 8.08 1b8dK1 VAL 150 HA 0.04 0.07 0.47 -0.75 4.13 3.96 1b8dK1 VAL 150 HB 0.02 0.06 0.15 -0.04 2.12 2.31 1b8dK1 VAL 150 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 1b8dK1 VAL 150 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1b8dK1 GLU 151 H 0.05 0.45 -0.27 -0.55 8.60 8.28 1b8dK1 GLU 151 HA 0.03 0.01 0.40 -0.75 4.29 3.97 1b8dK1 GLU 151 HB2 0.06 0.14 0.13 -0.04 2.09 2.38 1b8dK1 GLU 151 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 1b8dK1 GLU 151 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1b8dK1 GLU 151 HG3 0.02 -0.08 -0.09 -0.04 2.34 2.16 1b8dK1 PHE 152 H 0.19 0.57 -0.12 -0.55 8.34 8.43 1b8dK1 PHE 152 HA 0.00 0.02 0.44 -0.75 4.62 4.33 1b8dK1 PHE 152 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1b8dK1 PHE 152 HB3 0.01 0.09 0.11 -0.04 3.06 3.22 1b8dK1 PHE 152 HD2 0.01 0.01 -0.07 -0.04 7.28 7.20 1b8dK1 PHE 152 HE2 0.03 0.06 -0.08 -0.04 7.38 7.34 1b8dK1 PHE 152 HZ 0.05 -0.00 -0.08 -0.04 7.32 7.25 1b8dK1 THR 153 H 0.11 0.59 -0.20 -0.55 8.28 8.22 1b8dK1 THR 153 HA -0.14 0.04 0.46 -0.75 4.39 3.99 1b8dK1 THR 153 HB 0.02 0.05 0.16 -0.04 4.32 4.51 1b8dK1 THR 153 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1b8dK1 SER 154 H -0.00 0.66 -0.07 -0.55 8.46 8.50 1b8dK1 SER 154 HA -0.00 0.02 0.41 -0.75 4.49 4.16 1b8dK1 SER 154 HB2 -0.01 0.09 0.14 -0.04 3.95 4.13 1b8dK1 SER 154 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1b8dK1 ALA 155 H -0.05 0.48 -0.29 -0.55 8.40 8.00 1b8dK1 ALA 155 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 1b8dK1 ALA 155 HB3 -0.07 0.05 0.08 -0.04 1.41 1.43 1b8dK1 LEU 156 H -0.23 0.52 -0.19 -0.55 8.37 7.92 1b8dK1 LEU 156 HA -0.24 -0.01 0.42 -0.75 4.35 3.77 1b8dK1 LEU 156 HB2 -0.25 0.13 0.18 -0.04 1.64 1.65 1b8dK1 LEU 156 HB3 -0.14 -0.01 0.00 -0.04 1.64 1.45 1b8dK1 LEU 156 HG -0.66 0.06 0.05 -0.04 1.64 1.04 1b8dK1 LEU 156 HD13 -0.62 -0.00 -0.11 -0.04 0.93 0.16 1b8dK1 LEU 156 HD23 -0.20 -0.02 -0.00 -0.04 0.89 0.63 1b8dK1 ASP 157 H -0.06 0.73 -0.11 -0.55 8.40 8.40 1b8dK1 ASP 157 HA -0.02 -0.00 0.41 -0.75 4.63 4.26 1b8dK1 ASP 157 HB2 0.00 0.10 0.15 -0.04 2.71 2.91 1b8dK1 ASP 157 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 1b8dK1 TYR 158 H 0.08 0.57 -0.35 -0.55 8.29 8.04 1b8dK1 TYR 158 HA -0.04 0.01 0.45 -0.75 4.56 4.23 1b8dK1 TYR 158 HB2 -0.05 0.04 0.07 -0.04 3.06 3.08 1b8dK1 TYR 158 HB3 -0.07 0.21 0.18 -0.04 2.98 3.26 1b8dK1 TYR 158 HD2 -0.04 0.03 -0.09 -0.04 7.15 7.01 1b8dK1 TYR 158 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 1b8dK1 VAL 159 H -0.01 0.53 -0.09 -0.55 8.24 8.12 1b8dK1 VAL 159 HA -0.12 0.01 0.39 -0.75 4.13 3.66 1b8dK1 VAL 159 HB -0.41 0.10 0.12 -0.04 2.12 1.89 1b8dK1 VAL 159 HG13 -0.63 -0.01 -0.12 -0.04 0.97 0.17 1b8dK1 VAL 159 HG23 -0.04 0.04 0.00 -0.04 0.95 0.91 1b8dK1 ILE 160 H -0.08 0.63 -0.17 -0.55 8.25 8.08 1b8dK1 ILE 160 HA 0.07 0.01 0.39 -0.75 4.18 3.91 1b8dK1 ILE 160 HB -0.00 0.08 0.14 -0.04 1.89 2.06 1b8dK1 ILE 160 HG12 0.15 -0.06 -0.02 -0.04 1.49 1.53 1b8dK1 ILE 160 HG13 0.06 0.11 -0.01 -0.04 1.21 1.33 1b8dK1 ILE 160 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1b8dK1 ILE 160 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.60 1b8dK1 ASN 161 H -0.08 0.57 -0.23 -0.55 8.53 8.25 1b8dK1 ASN 161 HD21 -0.01 -0.11 -0.00 -0.04 7.03 6.87 1b8dK1 ASN 161 HD22 -0.03 0.63 0.09 -0.04 7.74 8.39 1b8dK1 ASN 161 HA -0.05 -0.04 0.33 -0.75 4.76 4.26 1b8dK1 ASN 161 HB2 -0.14 0.18 0.19 -0.04 2.88 3.07 1b8dK1 ASN 161 HB3 -0.11 -0.06 0.04 -0.04 2.79 2.62 1b8dK1 SER 162 H -0.16 0.30 -0.61 -0.55 8.46 7.44 1b8dK1 SER 162 HA -0.13 0.04 0.44 -0.75 4.49 4.08 1b8dK1 SER 162 HB2 -0.11 -0.10 0.08 -0.04 3.95 3.77 1b8dK1 SER 162 HB3 -0.24 0.08 0.11 -0.04 3.93 3.83 1b8dK1 LEU 163 H -0.02 0.42 -0.34 -0.55 8.37 7.88 1b8dK1 LEU 163 HA 0.02 0.13 0.84 -0.75 4.35 4.59 1b8dK1 LEU 163 HB2 0.05 0.11 0.05 -0.04 1.64 1.81 1b8dK1 LEU 163 HB3 0.06 -0.14 0.14 -0.04 1.64 1.65 1b8dK1 LEU 163 HG 0.07 -0.08 0.01 -0.04 1.64 1.60 1b8dK1 LEU 163 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 1b8dK1 LEU 163 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1b8dK1 CYS 164 H -0.02 0.25 -0.51 -0.55 8.50 7.67 1b8dK1 CYS 164 HA 0.00 0.15 0.65 -0.75 4.58 4.63 1b8dK1 CYS 164 HB2 -0.02 0.08 0.07 -0.04 2.97 3.07 1b8dK1 CYS 164 HB3 -0.01 -0.04 0.04 -0.04 2.97 2.92