============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 -0.808 5.047 -3.046 -99.200 -91.000 TRP 27 1.040 -7.919 -13.057 -4.780 -99.200 -91.000 TRP6 27 1.020 -7.274 -12.489 -2.572 -99.200 -91.000 PHE 29 1.000 -4.728 -5.303 -4.410 -99.200 -91.000 TYR 48 0.840 -4.063 0.540 -2.091 -99.200 -91.000 PHE 64 1.000 3.139 -3.552 3.389 -99.200 -91.000 TYR 74 0.840 12.649 8.253 8.982 -99.200 -91.000 PHE 75 1.000 3.226 3.902 5.069 -99.200 -91.000 PHE 81 1.000 6.123 -7.365 8.869 -99.200 -91.000 PHE 83 1.000 -1.335 -3.790 1.611 -99.200 -91.000 PHE 100 1.000 1.774 5.893 1.724 -99.200 -91.000 PHE 101 1.000 -0.746 9.496 8.382 -99.200 -91.000 TYR 122 0.840 0.426 -3.375 -3.822 -99.200 -91.000 PHE 124 1.000 -1.471 -8.019 -3.292 -99.200 -91.000 TYR 125 0.840 5.850 -13.017 -6.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1so9A12 VAL 21 H 0.06 0.13 -0.01 -0.55 8.24 7.86 1so9A12 VAL 21 HA 0.06 0.00 0.11 -0.75 4.13 3.55 1so9A12 VAL 21 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1so9A12 VAL 21 HG13 0.02 0.01 0.00 -0.04 0.97 0.97 1so9A12 VAL 21 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 1so9A12 GLU 22 H 0.22 0.15 0.03 -0.55 8.60 8.45 1so9A12 GLU 22 HA -0.01 -0.05 0.34 -0.75 4.29 3.81 1so9A12 GLU 22 HB2 0.15 -0.02 -0.11 -0.04 2.09 2.07 1so9A12 GLU 22 HB3 0.06 0.13 -0.08 -0.04 1.99 2.06 1so9A12 GLU 22 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1so9A12 GLU 22 HG3 0.17 -0.04 -0.01 -0.04 2.34 2.42 1so9A12 GLN 23 H -0.16 -0.08 0.03 -0.55 8.47 7.72 1so9A12 GLN 23 HA -0.07 0.25 0.72 -0.75 4.36 4.51 1so9A12 GLN 23 HB2 -0.04 -0.05 -0.08 -0.04 2.15 1.94 1so9A12 GLN 23 HB3 -0.03 0.12 -0.02 -0.04 2.02 2.06 1so9A12 GLN 23 HG2 -0.00 0.03 -0.15 -0.04 2.40 2.24 1so9A12 GLN 23 HG3 -0.00 0.21 -0.51 -0.04 2.39 2.04 1so9A12 GLN 23 HE21 0.03 -0.03 -0.27 -0.04 6.97 6.66 1so9A12 GLN 23 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.64 1so9A12 ALA 24 H -0.37 0.02 0.09 -0.55 8.40 7.60 1so9A12 ALA 24 HA -0.09 -0.05 -0.12 -0.75 4.34 3.33 1so9A12 ALA 24 HB3 -0.30 -0.03 0.09 -0.04 1.41 1.12 1so9A12 SER 25 H -0.03 -0.06 -0.11 -0.55 8.46 7.72 1so9A12 SER 25 HA -0.02 0.07 0.45 -0.75 4.49 4.24 1so9A12 SER 25 HB2 -0.04 0.26 -0.08 -0.04 3.95 4.05 1so9A12 SER 25 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 1so9A12 ASP 26 H 0.00 -0.14 0.07 -0.55 8.40 7.79 1so9A12 ASP 26 HA 0.00 0.23 0.59 -0.75 4.63 4.71 1so9A12 ASP 26 HB2 0.00 0.17 -0.09 -0.04 2.71 2.75 1so9A12 ASP 26 HB3 0.01 -0.16 0.03 -0.04 2.70 2.54 1so9A12 LEU 27 H 0.02 -0.03 0.16 -0.55 8.37 7.98 1so9A12 LEU 27 HA 0.03 0.13 0.45 -0.75 4.35 4.20 1so9A12 LEU 27 HB2 0.06 -0.09 0.12 -0.04 1.64 1.70 1so9A12 LEU 27 HB3 0.06 0.07 0.10 -0.04 1.64 1.82 1so9A12 LEU 27 HG 0.07 0.00 0.05 -0.04 1.64 1.73 1so9A12 LEU 27 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1so9A12 LEU 27 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 1so9A12 ILE 28 H 0.02 -0.29 -0.34 -0.55 8.25 7.09 1so9A12 ILE 28 HA 0.04 0.26 0.31 -0.75 4.18 4.04 1so9A12 ILE 28 HB 0.01 -0.08 -0.04 -0.04 1.89 1.74 1so9A12 ILE 28 HG12 0.04 0.07 -0.14 -0.04 1.49 1.41 1so9A12 ILE 28 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.19 1so9A12 ILE 28 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 1so9A12 ILE 28 HD13 -0.02 -0.09 -0.39 -0.04 0.88 0.34 1so9A12 LEU 29 H 0.03 0.24 0.22 -0.55 8.37 8.31 1so9A12 LEU 29 HA 0.01 0.17 0.75 -0.75 4.35 4.52 1so9A12 LEU 29 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 1so9A12 LEU 29 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1so9A12 LEU 29 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1so9A12 LEU 29 HD13 0.01 0.02 -0.35 -0.04 0.93 0.57 1so9A12 LEU 29 HD23 0.02 -0.00 0.11 -0.04 0.89 0.97 1so9A12 ASP 30 H 0.01 0.18 0.06 -0.55 8.40 8.10 1so9A12 ASP 30 HA 0.01 0.11 0.28 -0.75 4.63 4.28 1so9A12 ASP 30 HB2 0.01 -0.01 0.20 -0.04 2.71 2.86 1so9A12 ASP 30 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 1so9A12 GLU 31 H 0.02 0.57 0.38 -0.55 8.60 9.02 1so9A12 GLU 31 HA 0.01 0.15 0.65 -0.75 4.29 4.35 1so9A12 GLU 31 HB2 0.02 0.02 -0.08 -0.04 2.09 2.01 1so9A12 GLU 31 HB3 0.03 -0.09 -0.00 -0.04 1.99 1.89 1so9A12 GLU 31 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 1so9A12 GLU 31 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1so9A12 LYS 32 H 0.02 0.25 0.18 -0.55 8.42 8.32 1so9A12 LYS 32 HA 0.03 0.15 0.65 -0.75 4.32 4.41 1so9A12 LYS 32 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1so9A12 LYS 32 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1so9A12 LYS 32 HG2 0.02 0.15 0.13 -0.04 1.46 1.71 1so9A12 LYS 32 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.15 1so9A12 LYS 32 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1so9A12 LYS 32 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1so9A12 LYS 32 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1so9A12 LYS 32 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1so9A12 ILE 33 H 0.05 0.85 0.13 -0.55 8.25 8.74 1so9A12 ILE 33 HA 0.05 0.28 0.88 -0.75 4.18 4.64 1so9A12 ILE 33 HB 0.07 -0.02 -0.19 -0.04 1.89 1.72 1so9A12 ILE 33 HG12 0.07 0.17 -0.02 -0.04 1.49 1.67 1so9A12 ILE 33 HG13 0.11 -0.08 -0.13 -0.04 1.21 1.07 1so9A12 ILE 33 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.80 1so9A12 ILE 33 HD13 0.11 0.02 -0.34 -0.04 0.88 0.63 1so9A12 LYS 34 H 0.03 0.27 0.20 -0.55 8.42 8.36 1so9A12 LYS 34 HA 0.01 0.15 0.84 -0.75 4.32 4.57 1so9A12 LYS 34 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1so9A12 LYS 34 HB3 0.01 0.01 0.16 -0.04 1.79 1.92 1so9A12 LYS 34 HG2 -0.03 0.06 -0.04 -0.04 1.46 1.41 1so9A12 LYS 34 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.34 1so9A12 LYS 34 HD2 -0.01 -0.05 -0.36 -0.04 1.69 1.23 1so9A12 LYS 34 HD3 -0.03 0.11 -0.38 -0.04 1.68 1.34 1so9A12 LYS 34 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 1so9A12 LYS 34 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.84 1so9A12 VAL 35 H -0.03 0.74 0.43 -0.55 8.24 8.83 1so9A12 VAL 35 HA -0.02 0.25 0.83 -0.75 4.13 4.44 1so9A12 VAL 35 HB -0.07 -0.06 0.05 -0.04 2.12 2.00 1so9A12 VAL 35 HG13 -0.85 -0.02 -0.40 -0.04 0.97 -0.34 1so9A12 VAL 35 HG23 0.10 -0.00 -0.22 -0.04 0.95 0.79 1so9A12 THR 36 H -0.02 0.78 0.25 -0.55 8.28 8.73 1so9A12 THR 36 HA 0.04 0.16 0.84 -0.75 4.39 4.68 1so9A12 THR 36 HB -0.01 -0.00 0.20 -0.04 4.32 4.47 1so9A12 THR 36 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1so9A12 PHE 37 H 0.26 0.67 0.32 -0.55 8.34 9.03 1so9A12 PHE 37 HA -0.05 -0.03 0.29 -0.75 4.62 4.08 1so9A12 PHE 37 HB2 -0.01 0.20 0.10 -0.04 3.15 3.39 1so9A12 PHE 37 HB3 0.12 -0.05 0.09 -0.04 3.06 3.18 1so9A12 PHE 37 HD2 -0.09 -0.07 -0.24 -0.04 7.28 6.84 1so9A12 PHE 37 HE2 -0.49 -0.02 -0.17 -0.04 7.38 6.66 1so9A12 PHE 37 HZ -0.07 -0.01 -0.19 -0.04 7.32 7.01 1so9A12 ASP 38 H -0.08 0.18 0.21 -0.55 8.40 8.16 1so9A12 ASP 38 HA -0.10 0.15 0.41 -0.75 4.63 4.34 1so9A12 ASP 38 HB2 -0.06 0.03 -0.03 -0.04 2.71 2.60 1so9A12 ASP 38 HB3 -0.10 -0.13 0.04 -0.04 2.70 2.47 1so9A12 ALA 39 H -0.20 0.48 0.29 -0.55 8.40 8.42 1so9A12 ALA 39 HA -1.68 0.06 0.74 -0.75 4.34 2.70 1so9A12 ALA 39 HB3 -0.13 -0.00 0.03 -0.04 1.41 1.27 1so9A12 ASN 40 H -0.30 0.52 0.40 -0.55 8.53 8.59 1so9A12 ASN 40 HA -0.07 0.13 0.82 -0.75 4.76 4.89 1so9A12 ASN 40 HB2 -0.09 -0.04 0.15 -0.04 2.88 2.86 1so9A12 ASN 40 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.73 1so9A12 ASN 40 HD21 -0.15 0.47 0.02 -0.04 7.03 7.32 1so9A12 ASN 40 HD22 -0.13 -0.10 -0.19 -0.04 7.74 7.28 1so9A12 VAL 41 H 0.01 0.31 0.22 -0.55 8.24 8.23 1so9A12 VAL 41 HA 0.11 0.11 0.90 -0.75 4.13 4.50 1so9A12 VAL 41 HB 0.09 -0.02 0.05 -0.04 2.12 2.20 1so9A12 VAL 41 HG13 0.17 0.02 0.05 -0.04 0.97 1.17 1so9A12 VAL 41 HG23 0.06 0.01 -0.17 -0.04 0.95 0.80 1so9A12 ALA 42 H 0.10 0.82 0.34 -0.55 8.40 9.11 1so9A12 ALA 42 HA 0.06 0.16 0.65 -0.75 4.34 4.46 1so9A12 ALA 42 HB3 0.12 -0.01 0.07 -0.04 1.41 1.56 1so9A12 ALA 43 H 0.06 0.16 0.10 -0.55 8.40 8.16 1so9A12 ALA 43 HA 0.06 0.19 0.16 -0.75 4.34 4.00 1so9A12 ALA 43 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1so9A12 GLY 44 H 0.05 0.01 -0.42 -0.55 8.43 7.51 1so9A12 GLY 44 HA2 -0.02 -0.10 0.25 -0.51 4.01 3.63 1so9A12 GLY 44 HA3 0.02 0.06 -0.01 -0.51 4.01 3.57 1so9A12 LEU 45 H 0.02 0.76 -0.24 -0.55 8.37 8.37 1so9A12 LEU 45 HA -0.30 0.14 0.77 -0.75 4.35 4.20 1so9A12 LEU 45 HB2 -0.07 -0.13 -0.29 -0.04 1.64 1.11 1so9A12 LEU 45 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 1so9A12 LEU 45 HG -0.67 0.10 0.13 -0.04 1.64 1.16 1so9A12 LEU 45 HD13 -0.51 -0.04 0.05 -0.04 0.93 0.39 1so9A12 LEU 45 HD23 -1.21 -0.02 -0.08 -0.04 0.89 -0.46 1so9A12 PRO 46 HA 0.08 0.15 0.20 -0.51 4.44 4.35 1so9A12 PRO 46 HB2 0.15 0.18 0.04 -0.04 2.28 2.61 1so9A12 PRO 46 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 1so9A12 PRO 46 HG2 0.28 -0.03 -0.15 -0.04 2.03 2.09 1so9A12 PRO 46 HG3 0.07 -0.01 -0.01 -0.04 2.03 2.04 1so9A12 PRO 46 HD2 -0.48 -0.01 0.10 -0.04 3.68 3.25 1so9A12 PRO 46 HD3 -0.13 0.25 -0.04 -0.04 3.65 3.69 1so9A12 TRP 47 H 0.11 -0.02 -0.52 -0.55 7.97 6.99 1so9A12 TRP 47 HA 0.08 -0.05 0.31 -0.75 4.62 4.21 1so9A12 TRP 47 HB2 0.24 0.01 -0.11 -0.04 3.23 3.33 1so9A12 TRP 47 HB3 0.12 -0.09 -0.20 -0.04 3.23 3.02 1so9A12 TRP 47 HD1 0.07 0.01 -0.27 -0.04 7.22 6.99 1so9A12 TRP 47 HE1 0.05 0.03 -0.10 -0.04 10.20 10.14 1so9A12 TRP 47 HE3 0.34 0.00 -0.10 -0.04 7.59 7.79 1so9A12 TRP 47 HZ2 0.03 -0.21 -0.10 -0.04 7.44 7.12 1so9A12 TRP 47 HZ3 0.15 -0.01 -0.00 -0.04 7.13 7.23 1so9A12 TRP 47 HH2 0.03 0.28 -0.15 -0.04 7.19 7.31 1so9A12 GLU 48 H 0.19 0.59 0.33 -0.55 8.60 9.17 1so9A12 GLU 48 HA 0.13 0.16 0.61 -0.75 4.29 4.44 1so9A12 GLU 48 HB2 0.06 0.03 0.15 -0.04 2.09 2.30 1so9A12 GLU 48 HB3 0.03 -0.11 0.26 -0.04 1.99 2.14 1so9A12 GLU 48 HG2 0.01 0.03 -0.13 -0.04 2.34 2.21 1so9A12 GLU 48 HG3 0.04 0.03 -0.01 -0.04 2.34 2.35 1so9A12 PHE 49 H 0.26 0.53 0.08 -0.55 8.34 8.66 1so9A12 PHE 49 HA 0.08 0.28 1.00 -0.75 4.62 5.23 1so9A12 PHE 49 HB2 0.17 -0.07 -0.02 -0.04 3.15 3.19 1so9A12 PHE 49 HB3 -0.02 -0.00 0.05 -0.04 3.06 3.05 1so9A12 PHE 49 HD2 0.12 -0.06 -0.27 -0.04 7.28 7.03 1so9A12 PHE 49 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.10 1so9A12 PHE 49 HZ -0.62 -0.05 -0.10 -0.04 7.32 6.50 1so9A12 VAL 50 H -0.44 0.67 0.31 -0.55 8.24 8.22 1so9A12 VAL 50 HA 0.14 0.17 0.89 -0.75 4.13 4.57 1so9A12 VAL 50 HB 0.05 0.08 0.04 -0.04 2.12 2.24 1so9A12 VAL 50 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 1so9A12 VAL 50 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1so9A12 PRO 51 HA 0.62 0.06 0.71 -0.51 4.44 5.32 1so9A12 PRO 51 HB2 0.23 0.09 -0.05 -0.04 2.28 2.50 1so9A12 PRO 51 HB3 0.28 0.02 0.11 -0.04 2.02 2.39 1so9A12 PRO 51 HG2 0.10 -0.00 -0.12 -0.04 2.03 1.96 1so9A12 PRO 51 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 1so9A12 PRO 51 HD2 0.12 0.10 0.21 -0.04 3.68 4.07 1so9A12 PRO 51 HD3 0.17 0.16 0.09 -0.04 3.65 4.03 1so9A12 VAL 52 H 0.20 0.09 0.08 -0.55 8.24 8.06 1so9A12 VAL 52 HA 0.01 0.17 0.54 -0.75 4.13 4.09 1so9A12 VAL 52 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 1so9A12 VAL 52 HG13 -0.07 -0.05 -0.20 -0.04 0.97 0.61 1so9A12 VAL 52 HG23 -0.20 -0.03 -0.00 -0.04 0.95 0.68 1so9A12 GLN 53 H -0.04 0.27 0.10 -0.55 8.47 8.26 1so9A12 GLN 53 HA -0.03 0.15 0.16 -0.75 4.36 3.89 1so9A12 GLN 53 HB2 -0.09 -0.10 0.22 -0.04 2.15 2.14 1so9A12 GLN 53 HB3 -0.09 0.17 0.11 -0.04 2.02 2.18 1so9A12 GLN 53 HG2 -0.32 -0.06 -0.17 -0.04 2.40 1.81 1so9A12 GLN 53 HG3 -0.17 0.08 0.09 -0.04 2.39 2.35 1so9A12 GLN 53 HE21 -0.24 -0.18 -0.19 -0.04 6.97 6.32 1so9A12 GLN 53 HE22 -0.16 0.04 -0.11 -0.04 7.69 7.42 1so9A12 ARG 54 H -0.05 0.16 0.15 -0.55 8.46 8.16 1so9A12 ARG 54 HA 0.02 0.17 0.42 -0.75 4.34 4.19 1so9A12 ARG 54 HB2 -0.02 0.03 0.13 -0.04 1.90 1.99 1so9A12 ARG 54 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 1so9A12 ARG 54 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.61 1so9A12 ARG 54 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.44 1so9A12 ARG 54 HD2 0.01 0.08 0.09 -0.04 3.22 3.36 1so9A12 ARG 54 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 1so9A12 ASP 55 H -0.16 0.18 -0.03 -0.55 8.40 7.84 1so9A12 ASP 55 HA -0.20 0.11 0.80 -0.75 4.63 4.59 1so9A12 ASP 55 HB2 -0.09 0.01 -0.03 -0.04 2.71 2.57 1so9A12 ASP 55 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 1so9A12 ILE 56 H -0.22 0.59 0.38 -0.55 8.25 8.45 1so9A12 ILE 56 HA -0.19 0.16 0.67 -0.75 4.18 4.07 1so9A12 ILE 56 HB -0.13 0.03 0.01 -0.04 1.89 1.77 1so9A12 ILE 56 HG12 -0.30 -0.01 -0.02 -0.04 1.49 1.13 1so9A12 ILE 56 HG13 -0.04 -0.07 -0.21 -0.04 1.21 0.84 1so9A12 ILE 56 HG23 -0.65 0.03 -0.20 -0.04 0.93 0.07 1so9A12 ILE 56 HD13 0.13 0.01 -0.15 -0.04 0.88 0.83 1so9A12 ASP 57 H -0.05 0.22 0.08 -0.55 8.40 8.10 1so9A12 ASP 57 HA 0.00 0.11 0.85 -0.75 4.63 4.84 1so9A12 ASP 57 HB2 0.00 0.06 0.03 -0.04 2.71 2.75 1so9A12 ASP 57 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 1so9A12 VAL 58 H 0.07 0.51 0.17 -0.55 8.24 8.44 1so9A12 VAL 58 HA 0.09 0.18 0.69 -0.75 4.13 4.34 1so9A12 VAL 58 HB 0.20 0.10 0.06 -0.04 2.12 2.44 1so9A12 VAL 58 HG13 0.23 -0.05 -0.10 -0.04 0.97 1.01 1so9A12 VAL 58 HG23 0.30 0.02 -0.07 -0.04 0.95 1.16 1so9A12 ARG 59 H 0.09 0.21 0.06 -0.55 8.46 8.27 1so9A12 ARG 59 HA 0.06 0.03 0.59 -0.75 4.34 4.26 1so9A12 ARG 59 HB2 0.03 -0.08 0.16 -0.04 1.90 1.98 1so9A12 ARG 59 HB3 0.03 0.18 0.10 -0.04 1.80 2.07 1so9A12 ARG 59 HG2 0.03 0.10 -0.22 -0.04 1.67 1.54 1so9A12 ARG 59 HG3 0.03 -0.03 -0.21 -0.04 1.67 1.42 1so9A12 ARG 59 HD2 0.02 0.21 0.03 -0.04 3.22 3.43 1so9A12 ARG 59 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1so9A12 ILE 60 H 0.08 0.16 -0.13 -0.55 8.25 7.80 1so9A12 ILE 60 HA 0.12 0.08 0.27 -0.75 4.18 3.90 1so9A12 ILE 60 HB 0.06 0.01 0.12 -0.04 1.89 2.04 1so9A12 ILE 60 HG12 0.04 -0.06 -0.11 -0.04 1.49 1.32 1so9A12 ILE 60 HG13 0.05 -0.08 0.08 -0.04 1.21 1.22 1so9A12 ILE 60 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 1so9A12 ILE 60 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 1so9A12 GLY 61 H 0.18 -0.07 -0.10 -0.55 8.43 7.90 1so9A12 GLY 61 HA2 0.33 -0.01 0.21 -0.51 4.01 4.03 1so9A12 GLY 61 HA3 0.13 0.06 0.74 -0.51 4.01 4.43 1so9A12 GLU 62 H 0.07 0.66 0.00 -0.55 8.60 8.79 1so9A12 GLU 62 HA -0.06 0.15 0.27 -0.75 4.29 3.89 1so9A12 GLU 62 HB2 0.03 0.17 0.22 -0.04 2.09 2.47 1so9A12 GLU 62 HB3 0.04 -0.16 0.22 -0.04 1.99 2.04 1so9A12 GLU 62 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1so9A12 GLU 62 HG3 -0.02 0.11 0.09 -0.04 2.34 2.47 1so9A12 THR 63 H -0.28 0.12 0.27 -0.55 8.28 7.84 1so9A12 THR 63 HA -0.39 0.03 0.41 -0.75 4.39 3.68 1so9A12 THR 63 HB -0.30 0.07 0.05 -0.04 4.32 4.11 1so9A12 THR 63 HG23 -0.23 0.02 -0.12 -0.04 1.22 0.85 1so9A12 VAL 64 H 0.17 0.28 0.34 -0.55 8.24 8.48 1so9A12 VAL 64 HA 0.04 0.14 0.61 -0.75 4.13 4.17 1so9A12 VAL 64 HB 0.16 0.10 0.15 -0.04 2.12 2.49 1so9A12 VAL 64 HG13 0.27 -0.08 -0.17 -0.04 0.97 0.94 1so9A12 VAL 64 HG23 0.04 0.01 0.03 -0.04 0.95 0.99 1so9A12 GLN 65 H 0.05 0.23 0.18 -0.55 8.47 8.39 1so9A12 GLN 65 HA 0.11 0.22 0.73 -0.75 4.36 4.66 1so9A12 GLN 65 HB2 0.04 0.06 -0.00 -0.04 2.15 2.21 1so9A12 GLN 65 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 1so9A12 GLN 65 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1so9A12 GLN 65 HG3 0.03 -0.05 -0.17 -0.04 2.39 2.16 1so9A12 GLN 65 HE21 0.07 0.04 0.00 -0.04 6.97 7.05 1so9A12 GLN 65 HE22 0.11 -0.03 -0.42 -0.04 7.69 7.30 1so9A12 ILE 66 H 0.11 0.80 0.19 -0.55 8.25 8.80 1so9A12 ILE 66 HA -0.03 0.10 0.69 -0.75 4.18 4.18 1so9A12 ILE 66 HB -0.08 -0.01 -0.04 -0.04 1.89 1.72 1so9A12 ILE 66 HG12 0.51 -0.02 -0.21 -0.04 1.49 1.72 1so9A12 ILE 66 HG13 0.27 -0.07 -0.30 -0.04 1.21 1.06 1so9A12 ILE 66 HG23 -0.11 0.00 -0.12 -0.04 0.93 0.66 1so9A12 ILE 66 HD13 0.23 0.02 -0.19 -0.04 0.88 0.89 1so9A12 MET 67 H -0.02 0.16 0.02 -0.55 8.47 8.08 1so9A12 MET 67 HA 0.05 0.07 0.53 -0.75 4.52 4.41 1so9A12 MET 67 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 1so9A12 MET 67 HB3 -0.00 0.01 0.13 -0.04 2.03 2.13 1so9A12 MET 67 HG2 0.02 0.19 -0.33 -0.04 2.63 2.47 1so9A12 MET 67 HG3 0.03 -0.10 -0.45 -0.04 2.56 2.00 1so9A12 MET 67 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 1so9A12 TYR 68 H 0.19 0.26 0.35 -0.55 8.29 8.54 1so9A12 TYR 68 HA 0.02 0.09 0.50 -0.75 4.56 4.42 1so9A12 TYR 68 HB2 0.02 0.01 0.10 -0.04 3.06 3.15 1so9A12 TYR 68 HB3 -0.01 0.01 0.08 -0.04 2.98 3.02 1so9A12 TYR 68 HD2 0.20 0.12 0.08 -0.04 7.15 7.51 1so9A12 TYR 68 HE2 0.35 -0.03 -0.02 -0.04 6.85 7.11 1so9A12 ARG 69 H -0.16 0.34 0.27 -0.55 8.46 8.36 1so9A12 ARG 69 HA -0.17 0.16 0.96 -0.75 4.34 4.54 1so9A12 ARG 69 HB2 -0.08 0.03 -0.10 -0.04 1.90 1.71 1so9A12 ARG 69 HB3 -0.11 0.01 0.02 -0.04 1.80 1.68 1so9A12 ARG 69 HG2 -0.16 0.07 -0.42 -0.04 1.67 1.13 1so9A12 ARG 69 HG3 -0.13 0.04 -0.18 -0.04 1.67 1.36 1so9A12 ARG 69 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.02 1so9A12 ARG 69 HD3 -0.06 -0.03 -0.14 -0.04 3.22 2.95 1so9A12 ALA 70 H -0.24 0.78 0.34 -0.55 8.40 8.74 1so9A12 ALA 70 HA -0.19 0.22 0.46 -0.75 4.34 4.08 1so9A12 ALA 70 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 1so9A12 LYS 71 H 0.01 0.19 0.04 -0.55 8.42 8.10 1so9A12 LYS 71 HA -0.23 0.13 0.51 -0.75 4.32 3.98 1so9A12 LYS 71 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 1so9A12 LYS 71 HB3 -0.09 0.10 -0.02 -0.04 1.79 1.74 1so9A12 LYS 71 HG2 -0.10 -0.00 0.08 -0.04 1.46 1.40 1so9A12 LYS 71 HG3 -0.07 0.03 -0.29 -0.04 1.46 1.09 1so9A12 LYS 71 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1so9A12 LYS 71 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.59 1so9A12 LYS 71 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 1so9A12 LYS 71 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 1so9A12 ASN 72 H -0.35 0.81 0.01 -0.55 8.53 8.45 1so9A12 ASN 72 HA -0.35 0.01 0.36 -0.75 4.76 4.02 1so9A12 ASN 72 HB2 -1.03 -0.02 -0.01 -0.04 2.88 1.78 1so9A12 ASN 72 HB3 -0.27 0.01 0.20 -0.04 2.79 2.69 1so9A12 ASN 72 HD21 0.10 -0.13 -0.24 -0.04 7.03 6.73 1so9A12 ASN 72 HD22 0.21 0.16 -0.26 -0.04 7.74 7.82 1so9A12 LEU 73 H 0.14 0.35 0.19 -0.55 8.37 8.50 1so9A12 LEU 73 HA 0.06 0.09 0.48 -0.75 4.35 4.23 1so9A12 LEU 73 HB2 0.13 0.10 0.21 -0.04 1.64 2.03 1so9A12 LEU 73 HB3 0.08 0.00 0.12 -0.04 1.64 1.80 1so9A12 LEU 73 HG 0.05 0.00 0.02 -0.04 1.64 1.67 1so9A12 LEU 73 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1so9A12 LEU 73 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 1so9A12 ALA 74 H 0.09 0.59 0.07 -0.55 8.40 8.60 1so9A12 ALA 74 HA 0.09 0.04 0.34 -0.75 4.34 4.06 1so9A12 ALA 74 HB3 0.15 0.05 -0.09 -0.04 1.41 1.48 1so9A12 SER 75 H 0.05 0.16 0.08 -0.55 8.46 8.21 1so9A12 SER 75 HA 0.04 0.15 0.63 -0.75 4.49 4.55 1so9A12 SER 75 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 1so9A12 SER 75 HB3 0.03 0.08 0.08 -0.04 3.93 4.08 1so9A12 THR 76 H 0.06 0.09 -0.22 -0.55 8.28 7.66 1so9A12 THR 76 HA 0.04 0.13 0.70 -0.75 4.39 4.51 1so9A12 THR 76 HB 0.04 0.07 0.04 -0.04 4.32 4.43 1so9A12 THR 76 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1so9A12 PRO 77 HA 0.10 0.08 0.45 -0.51 4.44 4.56 1so9A12 PRO 77 HB2 0.06 0.09 -0.01 -0.04 2.28 2.38 1so9A12 PRO 77 HB3 0.05 -0.07 0.10 -0.04 2.02 2.07 1so9A12 PRO 77 HG2 0.04 0.04 0.12 -0.04 2.03 2.19 1so9A12 PRO 77 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1so9A12 PRO 77 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1so9A12 PRO 77 HD3 0.04 0.12 0.22 -0.04 3.65 3.98 1so9A12 THR 78 H 0.21 0.54 0.32 -0.55 8.28 8.80 1so9A12 THR 78 HA 0.06 0.22 0.60 -0.75 4.39 4.51 1so9A12 THR 78 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 1so9A12 THR 78 HG23 0.35 0.02 -0.07 -0.04 1.22 1.48 1so9A12 THR 79 H -0.13 0.33 0.21 -0.55 8.28 8.14 1so9A12 THR 79 HA 0.07 0.12 0.26 -0.75 4.39 4.08 1so9A12 THR 79 HB -0.00 0.13 0.08 -0.04 4.32 4.48 1so9A12 THR 79 HG23 -0.08 -0.02 -0.01 -0.04 1.22 1.08 1so9A12 GLY 80 H -0.00 0.85 0.07 -0.55 8.43 8.80 1so9A12 GLY 80 HA2 -0.50 0.10 0.83 -0.51 4.01 3.92 1so9A12 GLY 80 HA3 -0.42 0.06 0.33 -0.51 4.01 3.47 1so9A12 GLN 81 H -0.23 0.22 -0.06 -0.55 8.47 7.86 1so9A12 GLN 81 HA -0.13 0.07 0.50 -0.75 4.36 4.05 1so9A12 GLN 81 HB2 -0.11 0.02 0.14 -0.04 2.15 2.16 1so9A12 GLN 81 HB3 -0.10 0.00 -0.02 -0.04 2.02 1.87 1so9A12 GLN 81 HG2 -0.10 0.03 -0.01 -0.04 2.40 2.28 1so9A12 GLN 81 HG3 -0.14 -0.01 -0.02 -0.04 2.39 2.18 1so9A12 GLN 81 HE21 -0.17 -0.05 -0.28 -0.04 6.97 6.43 1so9A12 GLN 81 HE22 -0.08 0.01 -0.16 -0.04 7.69 7.42 1so9A12 ALA 82 H -0.37 0.32 -0.53 -0.55 8.40 7.28 1so9A12 ALA 82 HA -0.31 0.06 0.15 -0.75 4.34 3.48 1so9A12 ALA 82 HB3 -1.19 0.02 0.04 -0.04 1.41 0.24 1so9A12 THR 83 H -0.17 0.27 0.20 -0.55 8.28 8.04 1so9A12 THR 83 HA -0.53 -0.05 0.60 -0.75 4.39 3.65 1so9A12 THR 83 HB -0.20 0.13 -0.09 -0.04 4.32 4.11 1so9A12 THR 83 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 1so9A12 PHE 84 H -0.26 0.16 0.20 -0.55 8.34 7.89 1so9A12 PHE 84 HA 0.05 0.30 0.68 -0.75 4.62 4.90 1so9A12 PHE 84 HB2 -0.08 -0.04 -0.24 -0.04 3.15 2.75 1so9A12 PHE 84 HB3 -0.14 0.10 -0.29 -0.04 3.06 2.69 1so9A12 PHE 84 HD2 -0.91 0.04 -0.16 -0.04 7.28 6.21 1so9A12 PHE 84 HE2 -0.51 0.12 -0.08 -0.04 7.38 6.87 1so9A12 PHE 84 HZ -0.04 0.14 -0.01 -0.04 7.32 7.36 1so9A12 ASN 85 H 0.13 0.41 -0.10 -0.55 8.53 8.42 1so9A12 ASN 85 HA 0.06 0.14 0.77 -0.75 4.76 4.98 1so9A12 ASN 85 HB2 0.04 0.06 0.06 -0.04 2.88 2.99 1so9A12 ASN 85 HB3 0.03 0.10 0.32 -0.04 2.79 3.20 1so9A12 ASN 85 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 1so9A12 ASN 85 HD22 -0.01 0.10 -0.11 -0.04 7.74 7.68 1so9A12 VAL 86 H -0.03 0.23 -0.10 -0.55 8.24 7.79 1so9A12 VAL 86 HA -0.25 0.19 0.36 -0.75 4.13 3.67 1so9A12 VAL 86 HB -0.19 0.02 0.20 -0.04 2.12 2.11 1so9A12 VAL 86 HG13 -0.78 0.01 0.08 -0.04 0.97 0.24 1so9A12 VAL 86 HG23 -0.73 0.01 -0.07 -0.04 0.95 0.12 1so9A12 THR 87 H -0.06 0.65 -0.04 -0.55 8.28 8.28 1so9A12 THR 87 HA -0.02 -0.03 0.69 -0.75 4.39 4.29 1so9A12 THR 87 HB -0.03 0.15 -0.54 -0.04 4.32 3.86 1so9A12 THR 87 HG23 -0.02 0.01 -0.36 -0.04 1.22 0.81 1so9A12 PRO 88 HA -0.01 0.16 0.62 -0.51 4.44 4.69 1so9A12 PRO 88 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1so9A12 PRO 88 HB3 0.01 0.24 0.19 -0.04 2.02 2.42 1so9A12 PRO 88 HG2 0.03 -0.14 0.09 -0.04 2.03 1.96 1so9A12 PRO 88 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1so9A12 PRO 88 HD2 0.03 -0.10 0.16 -0.04 3.68 3.73 1so9A12 PRO 88 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1so9A12 MET 89 H 0.01 -0.04 -0.31 -0.55 8.47 7.58 1so9A12 MET 89 HA 0.00 0.12 0.17 -0.75 4.52 4.06 1so9A12 MET 89 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 1so9A12 MET 89 HB3 0.00 0.22 0.29 -0.04 2.03 2.50 1so9A12 MET 89 HG2 0.01 -0.16 -0.29 -0.04 2.63 2.14 1so9A12 MET 89 HG3 0.02 0.03 0.05 -0.04 2.56 2.61 1so9A12 MET 89 HE3 0.00 0.01 -0.02 -0.04 2.10 2.06 1so9A12 ALA 90 H 0.03 0.16 0.07 -0.55 8.40 8.12 1so9A12 ALA 90 HA 0.03 0.13 0.13 -0.75 4.34 3.88 1so9A12 ALA 90 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 1so9A12 ALA 91 H 0.07 -0.06 -0.08 -0.55 8.40 7.78 1so9A12 ALA 91 HA 0.28 0.11 0.28 -0.75 4.34 4.26 1so9A12 ALA 91 HB3 0.19 0.01 0.07 -0.04 1.41 1.63 1so9A12 GLY 92 H 0.05 0.07 0.10 -0.55 8.43 8.11 1so9A12 GLY 92 HA2 -0.00 0.34 0.50 -0.51 4.01 4.34 1so9A12 GLY 92 HA3 -0.04 0.13 0.41 -0.51 4.01 4.00 1so9A12 ALA 93 H -0.19 0.78 0.10 -0.55 8.40 8.54 1so9A12 ALA 93 HA -0.23 0.09 0.42 -0.75 4.34 3.87 1so9A12 ALA 93 HB3 -0.64 0.00 0.10 -0.04 1.41 0.83 1so9A12 TYR 94 H -0.70 0.05 -0.35 -0.55 8.29 6.74 1so9A12 TYR 94 HA -0.01 0.11 0.32 -0.75 4.56 4.22 1so9A12 TYR 94 HB2 0.04 -0.05 -0.04 -0.04 3.06 2.97 1so9A12 TYR 94 HB3 0.02 0.03 0.10 -0.04 2.98 3.10 1so9A12 TYR 94 HD2 0.01 -0.07 -0.11 -0.04 7.15 6.94 1so9A12 TYR 94 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1so9A12 PHE 95 H 0.02 0.61 -0.71 -0.55 8.34 7.71 1so9A12 PHE 95 HA -0.13 -0.05 0.73 -0.75 4.62 4.42 1so9A12 PHE 95 HB2 -0.12 -0.04 0.17 -0.04 3.15 3.11 1so9A12 PHE 95 HB3 -0.19 0.15 0.15 -0.04 3.06 3.12 1so9A12 PHE 95 HD2 -0.38 0.00 0.03 -0.04 7.28 6.89 1so9A12 PHE 95 HE2 -1.35 -0.11 -0.00 -0.04 7.38 5.87 1so9A12 PHE 95 HZ -0.71 0.03 -0.00 -0.04 7.32 6.59 1so9A12 ASN 96 H -0.47 0.56 0.32 -0.55 8.53 8.39 1so9A12 ASN 96 HA -0.72 0.19 0.77 -0.75 4.76 4.25 1so9A12 ASN 96 HB2 -1.18 -0.08 -0.06 -0.04 2.88 1.52 1so9A12 ASN 96 HB3 -2.43 -0.03 -0.00 -0.04 2.79 0.28 1so9A12 ASN 96 HD21 -0.10 -0.10 -0.39 -0.04 7.03 6.39 1so9A12 ASN 96 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 1so9A12 LYS 97 H -0.76 0.43 0.23 -0.55 8.42 7.77 1so9A12 LYS 97 HA -0.57 0.08 0.68 -0.75 4.32 3.75 1so9A12 LYS 97 HB2 -0.15 -0.03 0.07 -0.04 1.87 1.73 1so9A12 LYS 97 HB3 -0.55 -0.06 -0.03 -0.04 1.79 1.11 1so9A12 LYS 97 HG2 -0.37 0.00 -0.01 -0.04 1.46 1.04 1so9A12 LYS 97 HG3 -0.23 0.13 -0.05 -0.04 1.46 1.27 1so9A12 LYS 97 HD2 0.05 0.16 -0.13 -0.04 1.69 1.73 1so9A12 LYS 97 HD3 0.12 -0.16 -0.02 -0.04 1.68 1.58 1so9A12 LYS 97 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.90 1so9A12 LYS 97 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 1so9A12 VAL 98 H -0.10 0.10 0.08 -0.55 8.24 7.77 1so9A12 VAL 98 HA -0.07 0.10 0.69 -0.75 4.13 4.10 1so9A12 VAL 98 HB 0.00 -0.11 0.20 -0.04 2.12 2.18 1so9A12 VAL 98 HG13 0.01 -0.00 0.00 -0.04 0.97 0.93 1so9A12 VAL 98 HG23 0.04 0.08 0.03 -0.04 0.95 1.06 1so9A12 GLN 99 H 0.01 0.03 0.11 -0.55 8.47 8.07 1so9A12 GLN 99 HA 0.02 0.16 0.58 -0.75 4.36 4.36 1so9A12 GLN 99 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1so9A12 GLN 99 HB3 0.03 -0.07 0.17 -0.04 2.02 2.11 1so9A12 GLN 99 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1so9A12 GLN 99 HG3 0.00 -0.05 0.05 -0.04 2.39 2.35 1so9A12 GLN 99 HE21 0.01 0.00 0.04 -0.04 6.97 6.99 1so9A12 GLN 99 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1so9A12 CYS 100 H 0.08 0.03 0.14 -0.55 8.50 8.21 1so9A12 CYS 100 HA 0.13 -0.01 0.32 -0.75 4.58 4.27 1so9A12 CYS 100 HB2 0.01 -0.09 -0.19 -0.04 2.97 2.66 1so9A12 CYS 100 HB3 0.03 0.16 0.08 -0.04 2.97 3.19 1so9A12 PHE 101 H -0.16 0.36 0.28 -0.55 8.34 8.27 1so9A12 PHE 101 HA 0.21 0.12 0.35 -0.75 4.62 4.54 1so9A12 PHE 101 HB2 0.11 -0.13 0.18 -0.04 3.15 3.27 1so9A12 PHE 101 HB3 0.11 0.21 0.08 -0.04 3.06 3.43 1so9A12 PHE 101 HD2 -0.07 -0.03 -0.22 -0.04 7.28 6.91 1so9A12 PHE 101 HE2 -0.04 -0.00 -0.05 -0.04 7.38 7.25 1so9A12 PHE 101 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 1so9A12 CYS 102 H -0.99 0.06 0.14 -0.55 8.50 7.16 1so9A12 CYS 102 HA -1.09 -0.10 0.46 -0.75 4.58 3.09 1so9A12 CYS 102 HB2 -0.36 0.12 0.26 -0.04 2.97 2.95 1so9A12 CYS 102 HB3 -0.32 0.21 0.15 -0.04 2.97 2.97 1so9A12 PHE 103 H -0.29 0.72 0.07 -0.55 8.34 8.28 1so9A12 PHE 103 HA -0.05 0.15 0.46 -0.75 4.62 4.43 1so9A12 PHE 103 HB2 -0.13 -0.05 -0.02 -0.04 3.15 2.90 1so9A12 PHE 103 HB3 0.09 0.01 0.06 -0.04 3.06 3.17 1so9A12 PHE 103 HD2 -0.05 0.06 -0.05 -0.04 7.28 7.19 1so9A12 PHE 103 HE2 -0.16 0.01 -0.10 -0.04 7.38 7.10 1so9A12 PHE 103 HZ 0.07 0.00 -0.09 -0.04 7.32 7.26 1so9A12 THR 104 H -0.03 0.21 -0.20 -0.55 8.28 7.71 1so9A12 THR 104 HA -0.08 0.13 0.77 -0.75 4.39 4.46 1so9A12 THR 104 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1so9A12 THR 104 HG23 -0.15 -0.00 0.01 -0.04 1.22 1.04 1so9A12 GLU 105 H 0.06 0.64 0.19 -0.55 8.60 8.95 1so9A12 GLU 105 HA 0.12 0.05 0.26 -0.75 4.29 3.97 1so9A12 GLU 105 HB2 0.49 0.03 0.16 -0.04 2.09 2.73 1so9A12 GLU 105 HB3 0.32 -0.04 0.09 -0.04 1.99 2.32 1so9A12 GLU 105 HG2 0.14 -0.00 -0.11 -0.04 2.34 2.32 1so9A12 GLU 105 HG3 0.17 -0.01 -0.21 -0.04 2.34 2.25 1so9A12 THR 106 H 0.07 0.52 -0.58 -0.55 8.28 7.74 1so9A12 THR 106 HA 0.05 0.01 0.17 -0.75 4.39 3.87 1so9A12 THR 106 HB 0.04 0.05 0.02 -0.04 4.32 4.39 1so9A12 THR 106 HG23 0.06 0.03 -0.26 -0.04 1.22 1.00 1so9A12 THR 107 H 0.09 0.20 0.15 -0.55 8.28 8.18 1so9A12 THR 107 HA 0.24 0.02 0.64 -0.75 4.39 4.55 1so9A12 THR 107 HB 0.06 -0.10 0.12 -0.04 4.32 4.36 1so9A12 THR 107 HG23 0.07 0.01 -0.11 -0.04 1.22 1.16 1so9A12 LEU 108 H 0.47 0.14 0.04 -0.55 8.37 8.47 1so9A12 LEU 108 HA 0.01 0.13 0.85 -0.75 4.35 4.59 1so9A12 LEU 108 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 1so9A12 LEU 108 HB3 -0.24 0.04 0.10 -0.04 1.64 1.50 1so9A12 LEU 108 HG -0.24 0.06 -0.22 -0.04 1.64 1.20 1so9A12 LEU 108 HD13 -1.33 0.01 -0.17 -0.04 0.93 -0.60 1so9A12 LEU 108 HD23 -0.15 0.02 -0.12 -0.04 0.89 0.60 1so9A12 GLU 109 H -0.01 0.10 0.17 -0.55 8.60 8.31 1so9A12 GLU 109 HA 0.05 0.15 0.62 -0.75 4.29 4.36 1so9A12 GLU 109 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 1so9A12 GLU 109 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 1so9A12 GLU 109 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 1so9A12 GLU 109 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1so9A12 PRO 110 HA 0.05 0.16 0.28 -0.51 4.44 4.42 1so9A12 PRO 110 HB2 0.03 0.06 0.12 -0.04 2.28 2.45 1so9A12 PRO 110 HB3 0.05 -0.05 -0.48 -0.04 2.02 1.50 1so9A12 PRO 110 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 1so9A12 PRO 110 HG3 0.03 0.12 -0.09 -0.04 2.03 2.05 1so9A12 PRO 110 HD2 0.02 0.05 0.10 -0.04 3.68 3.81 1so9A12 PRO 110 HD3 0.04 0.09 -0.06 -0.04 3.65 3.68 1so9A12 GLY 111 H -0.03 0.38 0.52 -0.55 8.43 8.75 1so9A12 GLY 111 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 1so9A12 GLY 111 HA3 -0.03 0.04 0.35 -0.51 4.01 3.87 1so9A12 GLU 112 H -0.09 0.37 0.14 -0.55 8.60 8.48 1so9A12 GLU 112 HA -0.09 0.04 -0.06 -0.75 4.29 3.43 1so9A12 GLU 112 HB2 -0.17 -0.05 0.15 -0.04 2.09 1.98 1so9A12 GLU 112 HB3 -0.11 0.09 0.06 -0.04 1.99 2.00 1so9A12 GLU 112 HG2 -0.05 0.02 0.09 -0.04 2.34 2.35 1so9A12 GLU 112 HG3 -0.05 0.02 0.06 -0.04 2.34 2.34 1so9A12 GLU 113 H -0.10 0.11 0.21 -0.55 8.60 8.27 1so9A12 GLU 113 HA -0.16 0.05 0.78 -0.75 4.29 4.20 1so9A12 GLU 113 HB2 -0.08 -0.03 0.18 -0.04 2.09 2.13 1so9A12 GLU 113 HB3 -0.08 0.03 0.07 -0.04 1.99 1.96 1so9A12 GLU 113 HG2 -0.08 0.02 0.07 -0.04 2.34 2.31 1so9A12 GLU 113 HG3 -0.08 0.09 0.07 -0.04 2.34 2.38 1so9A12 MET 114 H -0.19 0.71 0.27 -0.55 8.47 8.72 1so9A12 MET 114 HA -0.11 0.12 0.70 -0.75 4.52 4.48 1so9A12 MET 114 HB2 -0.34 -0.04 -0.06 -0.04 2.15 1.67 1so9A12 MET 114 HB3 -0.13 -0.04 0.08 -0.04 2.03 1.90 1so9A12 MET 114 HG2 -0.21 0.07 -0.27 -0.04 2.63 2.18 1so9A12 MET 114 HG3 -0.25 0.00 -0.12 -0.04 2.56 2.15 1so9A12 MET 114 HE3 -0.04 0.00 -0.08 -0.04 2.10 1.93 1so9A12 GLU 115 H -0.07 0.23 0.03 -0.55 8.60 8.25 1so9A12 GLU 115 HA -0.06 0.25 1.02 -0.75 4.29 4.74 1so9A12 GLU 115 HB2 -0.04 0.10 0.04 -0.04 2.09 2.15 1so9A12 GLU 115 HB3 -0.08 -0.04 0.05 -0.04 1.99 1.88 1so9A12 GLU 115 HG2 -0.05 -0.06 0.09 -0.04 2.34 2.28 1so9A12 GLU 115 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 1so9A12 MET 116 H 0.02 0.63 0.20 -0.55 8.47 8.77 1so9A12 MET 116 HA 0.02 0.13 0.79 -0.75 4.52 4.70 1so9A12 MET 116 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.01 1so9A12 MET 116 HB3 0.04 0.08 0.00 -0.04 2.03 2.12 1so9A12 MET 116 HG2 0.00 0.10 -0.11 -0.04 2.63 2.58 1so9A12 MET 116 HG3 -0.01 -0.13 -0.63 -0.04 2.56 1.74 1so9A12 MET 116 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 1so9A12 PRO 117 HA 0.06 -0.00 0.52 -0.51 4.44 4.52 1so9A12 PRO 117 HB2 0.06 0.03 -0.07 -0.04 2.28 2.26 1so9A12 PRO 117 HB3 0.04 0.01 0.06 -0.04 2.02 2.10 1so9A12 PRO 117 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1so9A12 PRO 117 HG3 0.03 0.04 0.05 -0.04 2.03 2.12 1so9A12 PRO 117 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 1so9A12 PRO 117 HD3 0.03 0.15 0.15 -0.04 3.65 3.93 1so9A12 VAL 118 H 0.12 0.19 0.07 -0.55 8.24 8.07 1so9A12 VAL 118 HA 0.18 0.09 0.61 -0.75 4.13 4.26 1so9A12 VAL 118 HB 0.32 0.18 0.12 -0.04 2.12 2.70 1so9A12 VAL 118 HG13 0.43 -0.01 -0.03 -0.04 0.97 1.31 1so9A12 VAL 118 HG23 0.26 0.01 -0.18 -0.04 0.95 1.00 1so9A12 VAL 119 H 0.22 0.19 0.17 -0.55 8.24 8.27 1so9A12 VAL 119 HA 0.25 0.20 0.80 -0.75 4.13 4.62 1so9A12 VAL 119 HB 0.29 0.01 0.10 -0.04 2.12 2.48 1so9A12 VAL 119 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 1so9A12 VAL 119 HG23 0.24 -0.01 -0.08 -0.04 0.95 1.06 1so9A12 PHE 120 H 0.46 0.25 0.09 -0.55 8.34 8.59 1so9A12 PHE 120 HA 0.38 0.21 0.60 -0.75 4.62 5.06 1so9A12 PHE 120 HB2 0.35 0.10 -0.34 -0.04 3.15 3.22 1so9A12 PHE 120 HB3 0.40 -0.06 -0.08 -0.04 3.06 3.28 1so9A12 PHE 120 HD2 0.15 -0.01 -0.32 -0.04 7.28 7.06 1so9A12 PHE 120 HE2 -0.32 -0.04 -0.24 -0.04 7.38 6.74 1so9A12 PHE 120 HZ -0.60 -0.03 -0.15 -0.04 7.32 6.50 1so9A12 PHE 121 H -0.25 0.43 0.23 -0.55 8.34 8.19 1so9A12 PHE 121 HA 0.35 0.09 0.21 -0.75 4.62 4.51 1so9A12 PHE 121 HB2 0.09 -0.15 -0.07 -0.04 3.15 2.98 1so9A12 PHE 121 HB3 0.12 0.22 -0.16 -0.04 3.06 3.21 1so9A12 PHE 121 HD2 0.03 -0.07 -0.27 -0.04 7.28 6.93 1so9A12 PHE 121 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1so9A12 PHE 121 HZ -0.05 -0.07 -0.00 -0.04 7.32 7.16 1so9A12 VAL 122 H 0.33 0.06 0.04 -0.55 8.24 8.13 1so9A12 VAL 122 HA 0.17 0.22 0.91 -0.75 4.13 4.67 1so9A12 VAL 122 HB 0.20 -0.10 -0.02 -0.04 2.12 2.16 1so9A12 VAL 122 HG13 0.18 0.04 -0.16 -0.04 0.97 0.99 1so9A12 VAL 122 HG23 0.38 0.02 -0.23 -0.04 0.95 1.07 1so9A12 ASP 123 H 0.10 0.80 0.23 -0.55 8.40 8.98 1so9A12 ASP 123 HA 0.12 0.12 0.44 -0.75 4.63 4.56 1so9A12 ASP 123 HB2 0.03 0.13 0.03 -0.04 2.71 2.85 1so9A12 ASP 123 HB3 0.13 -0.10 0.03 -0.04 2.70 2.72 1so9A12 PRO 124 HA 0.04 0.03 0.23 -0.51 4.44 4.23 1so9A12 PRO 124 HB2 0.02 0.06 0.03 -0.04 2.28 2.34 1so9A12 PRO 124 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 1so9A12 PRO 124 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1so9A12 PRO 124 HG3 0.05 0.31 0.11 -0.04 2.03 2.45 1so9A12 PRO 124 HD2 0.08 0.02 0.19 -0.04 3.68 3.93 1so9A12 PRO 124 HD3 0.09 0.31 0.02 -0.04 3.65 4.02 1so9A12 GLU 125 H 0.04 0.09 -0.44 -0.55 8.60 7.74 1so9A12 GLU 125 HA -0.08 0.13 0.21 -0.75 4.29 3.80 1so9A12 GLU 125 HB2 0.04 0.01 0.02 -0.04 2.09 2.11 1so9A12 GLU 125 HB3 0.14 0.01 -0.06 -0.04 1.99 2.04 1so9A12 GLU 125 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.19 1so9A12 GLU 125 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 1so9A12 ILE 126 H -0.09 0.47 -0.45 -0.55 8.25 7.63 1so9A12 ILE 126 HA -0.88 -0.05 0.49 -0.75 4.18 2.98 1so9A12 ILE 126 HB 0.07 0.03 0.05 -0.04 1.89 2.00 1so9A12 ILE 126 HG12 -0.02 0.24 -0.09 -0.04 1.49 1.59 1so9A12 ILE 126 HG13 0.06 -0.12 0.03 -0.04 1.21 1.14 1so9A12 ILE 126 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1so9A12 ILE 126 HD13 0.13 -0.05 -0.13 -0.04 0.88 0.78 1so9A12 VAL 127 H -0.11 0.61 -0.21 -0.55 8.24 7.98 1so9A12 VAL 127 HA -0.08 0.04 0.64 -0.75 4.13 3.98 1so9A12 VAL 127 HB -0.03 -0.00 0.12 -0.04 2.12 2.16 1so9A12 VAL 127 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1so9A12 VAL 127 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 1so9A12 LYS 128 H -0.19 0.40 -0.40 -0.55 8.42 7.67 1so9A12 LYS 128 HA -0.06 0.10 0.55 -0.75 4.32 4.16 1so9A12 LYS 128 HB2 -0.14 0.17 0.12 -0.04 1.87 1.98 1so9A12 LYS 128 HB3 -0.05 -0.10 -0.00 -0.04 1.79 1.60 1so9A12 LYS 128 HG2 -0.04 0.02 0.10 -0.04 1.46 1.51 1so9A12 LYS 128 HG3 -0.06 -0.01 -0.14 -0.04 1.46 1.21 1so9A12 LYS 128 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 1so9A12 LYS 128 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1so9A12 LYS 128 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1so9A12 LYS 128 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1so9A12 PRO 129 HA -0.02 0.14 0.28 -0.51 4.44 4.34 1so9A12 PRO 129 HB2 0.03 -0.12 0.10 -0.04 2.28 2.26 1so9A12 PRO 129 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 1so9A12 PRO 129 HG2 -0.03 -0.17 0.12 -0.04 2.03 1.91 1so9A12 PRO 129 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 1so9A12 PRO 129 HD2 -0.31 0.23 0.28 -0.04 3.68 3.83 1so9A12 PRO 129 HD3 -0.17 0.18 0.21 -0.04 3.65 3.83 1so9A12 VAL 130 H 0.00 0.17 0.19 -0.55 8.24 8.05 1so9A12 VAL 130 HA -0.00 0.13 0.39 -0.75 4.13 3.89 1so9A12 VAL 130 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1so9A12 VAL 130 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1so9A12 VAL 130 HG23 0.00 0.02 0.09 -0.04 0.95 1.02 1so9A12 GLU 131 H 0.02 -0.01 -0.25 -0.55 8.60 7.82 1so9A12 GLU 131 HA 0.03 0.06 0.39 -0.75 4.29 4.01 1so9A12 GLU 131 HB2 0.09 -0.08 0.02 -0.04 2.09 2.08 1so9A12 GLU 131 HB3 0.09 0.12 -0.01 -0.04 1.99 2.14 1so9A12 GLU 131 HG2 0.05 0.05 0.07 -0.04 2.34 2.46 1so9A12 GLU 131 HG3 0.05 -0.11 0.07 -0.04 2.34 2.31 1so9A12 THR 132 H 0.01 0.20 -0.24 -0.55 8.28 7.70 1so9A12 THR 132 HA 0.03 0.03 0.53 -0.75 4.39 4.23 1so9A12 THR 132 HB -0.02 0.05 0.04 -0.04 4.32 4.34 1so9A12 THR 132 HG23 0.10 -0.06 -0.12 -0.04 1.22 1.10 1so9A12 GLN 133 H -0.03 0.41 0.11 -0.55 8.47 8.41 1so9A12 GLN 133 HA -0.02 0.02 0.24 -0.75 4.36 3.84 1so9A12 GLN 133 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 1so9A12 GLN 133 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1so9A12 GLN 133 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.31 1so9A12 GLN 133 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.33 1so9A12 GLN 133 HE21 -0.02 0.31 -0.42 -0.04 6.97 6.79 1so9A12 GLN 133 HE22 -0.03 0.52 -0.25 -0.04 7.69 7.89 1so9A12 GLY 134 H -0.02 0.10 -0.27 -0.55 8.43 7.70 1so9A12 GLY 134 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1so9A12 GLY 134 HA3 -0.00 0.17 0.66 -0.51 4.01 4.32 1so9A12 ILE 135 H 0.00 0.73 -0.07 -0.55 8.25 8.36 1so9A12 ILE 135 HA 0.02 -0.00 0.46 -0.75 4.18 3.90 1so9A12 ILE 135 HB 0.02 -0.05 0.14 -0.04 1.89 1.97 1so9A12 ILE 135 HG12 0.01 0.25 0.14 -0.04 1.49 1.86 1so9A12 ILE 135 HG13 0.03 -0.09 0.14 -0.04 1.21 1.24 1so9A12 ILE 135 HG23 0.05 -0.08 -0.09 -0.04 0.93 0.77 1so9A12 ILE 135 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 1so9A12 LYS 136 H 0.02 0.14 0.14 -0.55 8.42 8.17 1so9A12 LYS 136 HA 0.05 0.01 0.38 -0.75 4.32 4.00 1so9A12 LYS 136 HB2 0.03 -0.07 0.20 -0.04 1.87 1.99 1so9A12 LYS 136 HB3 0.02 0.12 -0.02 -0.04 1.79 1.87 1so9A12 LYS 136 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 1so9A12 LYS 136 HG3 0.02 0.09 0.01 -0.04 1.46 1.53 1so9A12 LYS 136 HD2 0.01 -0.00 0.07 -0.04 1.69 1.73 1so9A12 LYS 136 HD3 0.02 -0.09 0.25 -0.04 1.68 1.82 1so9A12 LYS 136 HE2 0.01 0.00 0.06 -0.04 2.99 3.02 1so9A12 LYS 136 HE3 0.01 -0.02 0.11 -0.04 2.99 3.04 1so9A12 THR 137 H 0.05 0.09 -0.04 -0.55 8.28 7.83 1so9A12 THR 137 HA 0.04 0.36 0.81 -0.75 4.39 4.85 1so9A12 THR 137 HB 0.01 0.04 0.12 -0.04 4.32 4.45 1so9A12 THR 137 HG23 0.01 0.07 0.03 -0.04 1.22 1.30 1so9A12 LEU 138 H 0.08 0.19 0.02 -0.55 8.37 8.11 1so9A12 LEU 138 HA 0.04 0.04 0.60 -0.75 4.35 4.28 1so9A12 LEU 138 HB2 0.22 -0.03 0.00 -0.04 1.64 1.79 1so9A12 LEU 138 HB3 0.25 0.09 -0.05 -0.04 1.64 1.89 1so9A12 LEU 138 HG 0.06 0.06 0.07 -0.04 1.64 1.78 1so9A12 LEU 138 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 1so9A12 LEU 138 HD23 0.21 0.02 -0.03 -0.04 0.89 1.05 1so9A12 THR 139 H -0.05 0.33 0.11 -0.55 8.28 8.12 1so9A12 THR 139 HA -0.12 0.15 0.42 -0.75 4.39 4.09 1so9A12 THR 139 HB -0.04 0.08 -0.03 -0.04 4.32 4.30 1so9A12 THR 139 HG23 -0.04 -0.02 -0.28 -0.04 1.22 0.84 1so9A12 LEU 140 H -0.11 0.22 0.09 -0.55 8.37 8.02 1so9A12 LEU 140 HA -0.13 0.18 0.00 -0.75 4.35 3.66 1so9A12 LEU 140 HB2 -0.06 -0.01 -0.08 -0.04 1.64 1.44 1so9A12 LEU 140 HB3 -0.39 0.04 0.05 -0.04 1.64 1.31 1so9A12 LEU 140 HG -0.23 -0.02 -0.48 -0.04 1.64 0.87 1so9A12 LEU 140 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1so9A12 LEU 140 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 1so9A12 SER 141 H -0.03 0.49 0.17 -0.55 8.46 8.55 1so9A12 SER 141 HA -0.10 0.33 0.70 -0.75 4.49 4.67 1so9A12 SER 141 HB2 -0.04 -0.00 0.18 -0.04 3.95 4.04 1so9A12 SER 141 HB3 -0.01 -0.03 0.23 -0.04 3.93 4.08 1so9A12 TYR 142 H -0.17 0.75 0.51 -0.55 8.29 8.83 1so9A12 TYR 142 HA 0.05 0.16 1.01 -0.75 4.56 5.03 1so9A12 TYR 142 HB2 0.33 0.01 0.02 -0.04 3.06 3.38 1so9A12 TYR 142 HB3 0.20 -0.11 -0.07 -0.04 2.98 2.96 1so9A12 TYR 142 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 1so9A12 TYR 142 HE2 -0.51 0.00 -0.11 -0.04 6.85 6.19 1so9A12 THR 143 H 0.09 0.27 0.09 -0.55 8.28 8.17 1so9A12 THR 143 HA -0.07 0.19 0.70 -0.75 4.39 4.46 1so9A12 THR 143 HB -0.51 -0.01 0.12 -0.04 4.32 3.88 1so9A12 THR 143 HG23 -0.89 -0.00 -0.17 -0.04 1.22 0.12 1so9A12 PHE 144 H 0.28 0.82 0.15 -0.55 8.34 9.04 1so9A12 PHE 144 HA -0.06 -0.04 0.60 -0.75 4.62 4.37 1so9A12 PHE 144 HB2 -0.05 0.17 0.37 -0.04 3.15 3.60 1so9A12 PHE 144 HB3 -0.09 0.01 0.19 -0.04 3.06 3.13 1so9A12 PHE 144 HD2 -0.06 -0.04 -0.08 -0.04 7.28 7.06 1so9A12 PHE 144 HE2 -0.23 -0.00 -0.07 -0.04 7.38 7.03 1so9A12 PHE 144 HZ -0.43 0.01 -0.05 -0.04 7.32 6.82 1so9A12 TYR 145 H 0.19 0.24 0.15 -0.55 8.29 8.32 1so9A12 TYR 145 HA -0.06 0.02 0.42 -0.75 4.56 4.19 1so9A12 TYR 145 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.02 1so9A12 TYR 145 HB3 0.01 0.01 -0.34 -0.04 2.98 2.62 1so9A12 TYR 145 HD2 -0.04 -0.02 -0.03 -0.04 7.15 7.02 1so9A12 TYR 145 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1so9A12 PRO 146 HA -0.14 0.12 0.59 -0.51 4.44 4.50 1so9A12 PRO 146 HB2 -0.14 0.10 0.14 -0.04 2.28 2.33 1so9A12 PRO 146 HB3 -0.15 -0.07 0.06 -0.04 2.02 1.82 1so9A12 PRO 146 HG2 -0.26 0.19 0.28 -0.04 2.03 2.19 1so9A12 PRO 146 HG3 -0.31 -0.21 0.23 -0.04 2.03 1.70 1so9A12 PRO 146 HD2 -0.15 0.21 -0.31 -0.04 3.68 3.39 1so9A12 PRO 146 HD3 -0.17 -0.06 0.07 -0.04 3.65 3.45 1so9A12 ARG 147 H -0.14 0.22 0.14 -0.55 8.46 8.12 1so9A12 ARG 147 HA -0.07 0.03 0.78 -0.75 4.34 4.33 1so9A12 ARG 147 HB2 -0.05 0.03 -0.03 -0.04 1.90 1.81 1so9A12 ARG 147 HB3 -0.07 0.07 -0.11 -0.04 1.80 1.65 1so9A12 ARG 147 HG2 -0.08 -0.03 -0.09 -0.04 1.67 1.43 1so9A12 ARG 147 HG3 -0.09 -0.01 0.15 -0.04 1.67 1.68 1so9A12 ARG 147 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1so9A12 ARG 147 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1so9A12 GLU 148 H -0.04 0.02 0.18 -0.55 8.60 8.21 1so9A12 GLU 148 HA -0.03 0.15 0.66 -0.75 4.29 4.31 1so9A12 GLU 148 HB2 0.02 -0.07 -0.02 -0.04 2.09 1.97 1so9A12 GLU 148 HB3 -0.02 0.29 -0.00 -0.04 1.99 2.22 1so9A12 GLU 148 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.19 1so9A12 GLU 148 HG3 0.00 -0.15 0.00 -0.04 2.34 2.15 1so9A12 PRO 149 HA 0.01 0.13 0.64 -0.51 4.44 4.71 1so9A12 PRO 149 HB2 0.03 -0.03 0.10 -0.04 2.28 2.33 1so9A12 PRO 149 HB3 0.02 0.13 0.03 -0.04 2.02 2.16 1so9A12 PRO 149 HG2 0.06 -0.14 -0.11 -0.04 2.03 1.79 1so9A12 PRO 149 HG3 0.06 0.24 -0.54 -0.04 2.03 1.75 1so9A12 PRO 149 HD2 0.05 0.00 0.00 -0.04 3.68 3.70 1so9A12 PRO 149 HD3 0.03 0.22 0.14 -0.04 3.65 3.99 1so9A12 SER 150 H 0.01 0.42 -0.61 -0.55 8.46 7.73 1so9A12 SER 150 HA 0.02 -0.00 0.22 -0.75 4.49 3.97 1so9A12 SER 150 HB2 0.02 0.08 -0.10 -0.04 3.95 3.91 1so9A12 SER 150 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 1so9A12 LYS 151 H 0.03 0.09 -0.10 -0.55 8.42 7.89 1so9A12 LYS 151 HA 0.05 0.01 0.05 -0.75 4.32 3.68 1so9A12 LYS 151 HB2 0.07 0.11 0.12 -0.04 1.87 2.12 1so9A12 LYS 151 HB3 0.08 -0.01 0.08 -0.04 1.79 1.90 1so9A12 LYS 151 HG2 0.05 -0.03 0.05 -0.04 1.46 1.50 1so9A12 LYS 151 HG3 0.05 -0.07 0.05 -0.04 1.46 1.45 1so9A12 LYS 151 HD2 0.07 -0.07 0.07 -0.04 1.69 1.71 1so9A12 LYS 151 HD3 0.10 0.36 0.19 -0.04 1.68 2.29 1so9A12 LYS 151 HE2 0.07 -0.01 0.07 -0.04 2.99 3.08 1so9A12 LYS 151 HE3 0.06 -0.12 0.04 -0.04 2.99 2.93