============================================================================= 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 9 0.840 37.318 28.945 -12.709 -99.200 -91.000 PHE 18 1.000 31.842 22.790 0.816 -99.200 -91.000 PHE 32 1.000 26.659 35.963 14.265 -99.200 -91.000 HIS 44 0.900 30.515 39.919 -4.894 -99.200 -91.000 PHE 47 1.000 32.999 35.014 -11.185 -99.200 -91.000 TYR 55 0.840 47.579 38.841 -13.572 -99.200 -91.000 PHE 64 1.000 37.666 43.788 3.992 -99.200 -91.000 TYR 72 0.840 35.638 39.434 12.302 -99.200 -91.000 PHE 82 1.000 47.798 23.265 19.957 -99.200 -91.000 HIS 95 0.900 37.110 26.297 12.918 -99.200 -91.000 HIS 117 0.900 47.407 38.858 -9.624 -99.200 -91.000 TYR 123 0.840 41.005 37.133 -0.837 -99.200 -91.000 TYR 130 0.840 37.151 36.863 7.185 -99.200 -91.000 PHE 131 1.000 36.509 31.733 5.058 -99.200 -91.000 PHE 132 1.000 41.752 29.369 14.327 -99.200 -91.000 TYR 149 0.840 44.151 17.801 21.606 -99.200 -91.000 PHE 156 1.000 34.445 16.384 34.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rtyC1 LYS 22 HA 0.01 0.07 0.22 -0.75 4.32 3.87 1rtyC1 LYS 22 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 1rtyC1 LYS 22 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 1rtyC1 LYS 22 HG2 0.00 -0.09 0.08 -0.04 1.46 1.42 1rtyC1 LYS 22 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.33 1rtyC1 LYS 22 HD2 0.00 0.05 -0.01 -0.04 1.69 1.70 1rtyC1 LYS 22 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1rtyC1 LYS 22 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1rtyC1 LYS 22 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1rtyC1 ASP 23 H 0.01 0.07 0.21 -0.55 8.40 8.13 1rtyC1 ASP 23 HA 0.01 0.26 0.90 -0.75 4.63 5.05 1rtyC1 ASP 23 HB2 0.00 0.07 0.00 -0.04 2.71 2.74 1rtyC1 ASP 23 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 1rtyC1 SER 24 H 0.01 0.13 0.20 -0.55 8.46 8.25 1rtyC1 SER 24 HA 0.01 0.09 0.53 -0.75 4.49 4.36 1rtyC1 SER 24 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1rtyC1 SER 24 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1rtyC1 LEU 25 H 0.01 0.17 -0.28 -0.55 8.37 7.73 1rtyC1 LEU 25 HA 0.02 0.05 0.33 -0.75 4.35 4.00 1rtyC1 LEU 25 HB2 0.01 0.10 -0.14 -0.04 1.64 1.57 1rtyC1 LEU 25 HB3 0.01 0.08 -0.13 -0.04 1.64 1.57 1rtyC1 LEU 25 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1rtyC1 LEU 25 HD13 0.01 0.06 -0.10 -0.04 0.93 0.86 1rtyC1 LEU 25 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1rtyC1 ARG 26 H 0.02 0.18 -0.56 -0.55 8.46 7.55 1rtyC1 ARG 26 HA 0.04 0.13 0.54 -0.75 4.34 4.30 1rtyC1 ARG 26 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 1rtyC1 ARG 26 HB3 0.02 0.09 0.14 -0.04 1.80 2.01 1rtyC1 ARG 26 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 1rtyC1 ARG 26 HG3 0.04 -0.01 0.13 -0.04 1.67 1.79 1rtyC1 ARG 26 HD2 0.01 -0.09 0.06 -0.04 3.22 3.16 1rtyC1 ARG 26 HD3 0.03 0.16 0.04 -0.04 3.22 3.41 1rtyC1 VAL 27 H 0.02 0.28 -0.04 -0.55 8.24 7.95 1rtyC1 VAL 27 HA 0.04 0.09 0.50 -0.75 4.13 4.00 1rtyC1 VAL 27 HB -0.01 0.05 0.14 -0.04 2.12 2.26 1rtyC1 VAL 27 HG13 0.01 0.01 0.13 -0.04 0.97 1.08 1rtyC1 VAL 27 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 1rtyC1 GLU 28 H 0.03 0.56 -0.12 -0.55 8.60 8.53 1rtyC1 GLU 28 HA 0.04 -0.01 0.40 -0.75 4.29 3.97 1rtyC1 GLU 28 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 1rtyC1 GLU 28 HB3 0.03 0.14 0.05 -0.04 1.99 2.17 1rtyC1 GLU 28 HG2 0.02 0.03 -0.02 -0.04 2.34 2.32 1rtyC1 GLU 28 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 1rtyC1 SER 29 H 0.05 0.35 -0.50 -0.55 8.46 7.82 1rtyC1 SER 29 HA 0.03 -0.01 0.40 -0.75 4.49 4.15 1rtyC1 SER 29 HB2 0.05 0.21 0.12 -0.04 3.95 4.29 1rtyC1 SER 29 HB3 0.02 -0.09 -0.00 -0.04 3.93 3.82 1rtyC1 TYR 30 H 0.16 0.34 -0.29 -0.55 8.29 7.95 1rtyC1 TYR 30 HA -0.02 0.04 0.53 -0.75 4.56 4.37 1rtyC1 TYR 30 HB2 -0.02 0.16 0.14 -0.04 3.06 3.30 1rtyC1 TYR 30 HB3 -0.01 0.05 0.19 -0.04 2.98 3.17 1rtyC1 TYR 30 HD2 -0.04 0.10 -0.22 -0.04 7.15 6.95 1rtyC1 TYR 30 HE2 -0.10 -0.02 -0.13 -0.04 6.85 6.56 1rtyC1 GLY 31 H 0.17 0.69 0.03 -0.55 8.43 8.77 1rtyC1 GLY 31 HA2 0.17 0.02 0.45 -0.51 4.01 4.14 1rtyC1 GLY 31 HA3 0.10 0.08 0.33 -0.51 4.01 4.02 1rtyC1 THR 32 H 0.05 0.67 -0.10 -0.55 8.28 8.35 1rtyC1 THR 32 HA 0.04 -0.01 0.38 -0.75 4.39 4.05 1rtyC1 THR 32 HB 0.02 0.10 0.11 -0.04 4.32 4.51 1rtyC1 THR 32 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1rtyC1 ILE 33 H -0.02 0.42 -0.40 -0.55 8.25 7.71 1rtyC1 ILE 33 HA 0.01 -0.01 0.44 -0.75 4.18 3.87 1rtyC1 ILE 33 HB -0.18 0.15 0.19 -0.04 1.89 2.01 1rtyC1 ILE 33 HG12 -0.00 -0.12 0.03 -0.04 1.49 1.36 1rtyC1 ILE 33 HG13 -0.02 0.14 0.14 -0.04 1.21 1.42 1rtyC1 ILE 33 HG23 -0.08 -0.04 -0.05 -0.04 0.93 0.71 1rtyC1 ILE 33 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 1rtyC1 ASP 34 H -0.06 0.51 -0.21 -0.55 8.40 8.09 1rtyC1 ASP 34 HA -0.02 0.02 0.46 -0.75 4.63 4.33 1rtyC1 ASP 34 HB2 -0.02 0.11 0.16 -0.04 2.71 2.91 1rtyC1 ASP 34 HB3 0.07 0.11 0.24 -0.04 2.70 3.08 1rtyC1 GLU 35 H 0.06 0.95 0.08 -0.55 8.60 9.15 1rtyC1 GLU 35 HA 0.11 -0.02 0.40 -0.75 4.29 4.03 1rtyC1 GLU 35 HB2 0.11 -0.01 0.09 -0.04 2.09 2.23 1rtyC1 GLU 35 HB3 0.09 0.10 0.20 -0.04 1.99 2.33 1rtyC1 GLU 35 HG2 0.16 0.02 -0.22 -0.04 2.34 2.26 1rtyC1 GLU 35 HG3 0.41 -0.07 -0.02 -0.04 2.34 2.62 1rtyC1 LEU 36 H 0.08 0.69 -0.26 -0.55 8.37 8.33 1rtyC1 LEU 36 HA 0.10 -0.05 0.35 -0.75 4.35 4.01 1rtyC1 LEU 36 HB2 0.03 0.01 0.01 -0.04 1.64 1.66 1rtyC1 LEU 36 HB3 0.06 0.14 0.16 -0.04 1.64 1.96 1rtyC1 LEU 36 HG 0.12 -0.01 -0.35 -0.04 1.64 1.36 1rtyC1 LEU 36 HD13 0.01 -0.05 0.04 -0.04 0.93 0.89 1rtyC1 LEU 36 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1rtyC1 ASN 37 H 0.08 0.48 -0.39 -0.55 8.53 8.15 1rtyC1 ASN 37 HA 0.11 -0.01 0.55 -0.75 4.76 4.65 1rtyC1 ASN 37 HB2 0.06 0.19 0.17 -0.04 2.88 3.26 1rtyC1 ASN 37 HB3 0.06 0.09 0.14 -0.04 2.79 3.04 1rtyC1 ASN 37 HD21 0.08 0.00 0.02 -0.04 7.03 7.09 1rtyC1 ASN 37 HD22 0.11 0.01 -0.01 -0.04 7.74 7.82 1rtyC1 SER 38 H 0.09 0.54 -0.14 -0.55 8.46 8.40 1rtyC1 SER 38 HA -0.00 0.02 0.47 -0.75 4.49 4.23 1rtyC1 SER 38 HB2 -0.05 0.15 0.17 -0.04 3.95 4.18 1rtyC1 SER 38 HB3 -0.12 -0.07 0.03 -0.04 3.93 3.74 1rtyC1 PHE 39 H 0.26 0.50 -0.08 -0.55 8.34 8.46 1rtyC1 PHE 39 HA -0.03 0.04 0.45 -0.75 4.62 4.33 1rtyC1 PHE 39 HB2 -0.06 0.12 0.10 -0.04 3.15 3.27 1rtyC1 PHE 39 HB3 -0.08 -0.04 -0.02 -0.04 3.06 2.88 1rtyC1 PHE 39 HD2 -0.03 0.16 -0.00 -0.04 7.28 7.37 1rtyC1 PHE 39 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1rtyC1 PHE 39 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.23 1rtyC1 ILE 40 H 0.11 0.38 -0.41 -0.55 8.25 7.78 1rtyC1 ILE 40 HA 0.03 -0.02 0.41 -0.75 4.18 3.85 1rtyC1 ILE 40 HB 0.12 0.21 0.19 -0.04 1.89 2.37 1rtyC1 ILE 40 HG12 0.05 -0.10 0.04 -0.04 1.49 1.44 1rtyC1 ILE 40 HG13 0.03 0.15 0.13 -0.04 1.21 1.48 1rtyC1 ILE 40 HG23 0.19 -0.03 -0.08 -0.04 0.93 0.97 1rtyC1 ILE 40 HD13 0.29 -0.02 -0.05 -0.04 0.88 1.05 1rtyC1 GLY 41 H 0.04 0.47 -0.20 -0.55 8.43 8.19 1rtyC1 GLY 41 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 1rtyC1 GLY 41 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1rtyC1 LEU 42 H -0.01 0.41 -0.33 -0.55 8.37 7.90 1rtyC1 LEU 42 HA -0.02 0.04 0.44 -0.75 4.35 4.05 1rtyC1 LEU 42 HB2 -0.10 0.02 0.10 -0.04 1.64 1.62 1rtyC1 LEU 42 HB3 -0.03 0.19 0.17 -0.04 1.64 1.93 1rtyC1 LEU 42 HG -0.01 -0.04 -0.24 -0.04 1.64 1.31 1rtyC1 LEU 42 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1rtyC1 LEU 42 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1rtyC1 ALA 43 H 0.02 0.53 -0.14 -0.55 8.40 8.26 1rtyC1 ALA 43 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1rtyC1 ALA 43 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1rtyC1 LEU 44 H 0.04 0.63 -0.19 -0.55 8.37 8.31 1rtyC1 LEU 44 HA 0.04 -0.05 0.37 -0.75 4.35 3.96 1rtyC1 LEU 44 HB2 0.08 0.07 0.09 -0.04 1.64 1.83 1rtyC1 LEU 44 HB3 0.04 0.18 0.12 -0.04 1.64 1.95 1rtyC1 LEU 44 HG 0.05 -0.03 -0.07 -0.04 1.64 1.56 1rtyC1 LEU 44 HD13 0.09 0.01 0.07 -0.04 0.93 1.05 1rtyC1 LEU 44 HD23 0.07 0.00 -0.05 -0.04 0.89 0.88 1rtyC1 ALA 45 H 0.01 0.45 -0.27 -0.55 8.40 8.05 1rtyC1 ALA 45 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1rtyC1 ALA 45 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1rtyC1 GLU 46 H -0.01 0.43 -0.24 -0.55 8.60 8.23 1rtyC1 GLU 46 HA -0.01 0.08 0.54 -0.75 4.29 4.15 1rtyC1 GLU 46 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1rtyC1 GLU 46 HB3 -0.03 0.07 0.12 -0.04 1.99 2.11 1rtyC1 GLU 46 HG2 -0.03 -0.08 -0.16 -0.04 2.34 2.02 1rtyC1 GLU 46 HG3 -0.04 -0.02 -0.16 -0.04 2.34 2.08 1rtyC1 LEU 47 H -0.03 0.64 -0.01 -0.55 8.37 8.42 1rtyC1 LEU 47 HA -0.14 -0.00 0.43 -0.75 4.35 3.89 1rtyC1 LEU 47 HB2 -0.09 0.08 0.09 -0.04 1.64 1.69 1rtyC1 LEU 47 HB3 -0.01 0.01 0.11 -0.04 1.64 1.71 1rtyC1 LEU 47 HG -0.04 0.02 -0.13 -0.04 1.64 1.45 1rtyC1 LEU 47 HD13 -0.63 -0.01 -0.01 -0.04 0.93 0.24 1rtyC1 LEU 47 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 1rtyC1 SER 48 H 0.02 0.73 -0.04 -0.55 8.46 8.63 1rtyC1 SER 48 HA 0.08 -0.03 0.34 -0.75 4.49 4.12 1rtyC1 SER 48 HB2 0.05 -0.08 0.04 -0.04 3.95 3.92 1rtyC1 SER 48 HB3 0.05 0.00 0.12 -0.04 3.93 4.06 1rtyC1 GLY 49 H 0.02 0.17 -0.76 -0.55 8.43 7.32 1rtyC1 GLY 49 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 1rtyC1 GLY 49 HA3 0.02 0.03 0.26 -0.51 4.01 3.82 1rtyC1 GLN 50 H 0.07 0.48 -0.47 -0.55 8.47 8.00 1rtyC1 GLN 50 HA 0.08 0.17 0.95 -0.75 4.36 4.81 1rtyC1 GLN 50 HB2 0.11 0.01 0.10 -0.04 2.15 2.34 1rtyC1 GLN 50 HB3 0.25 0.06 -0.02 -0.04 2.02 2.26 1rtyC1 GLN 50 HG2 0.08 -0.09 -0.00 -0.04 2.40 2.35 1rtyC1 GLN 50 HG3 0.08 0.03 0.03 -0.04 2.39 2.48 1rtyC1 GLN 50 HE21 0.02 -0.05 -0.11 -0.04 6.97 6.80 1rtyC1 GLN 50 HE22 0.04 0.03 -0.07 -0.04 7.69 7.64 1rtyC1 PRO 51 HA 0.07 -0.01 0.59 -0.51 4.44 4.57 1rtyC1 PRO 51 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1rtyC1 PRO 51 HB3 0.03 0.04 0.10 -0.04 2.02 2.16 1rtyC1 PRO 51 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 1rtyC1 PRO 51 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1rtyC1 PRO 51 HD2 0.07 0.09 0.27 -0.04 3.68 4.07 1rtyC1 PRO 51 HD3 0.05 0.21 0.18 -0.04 3.65 4.04 1rtyC1 GLY 52 H -0.03 0.05 0.20 -0.55 8.43 8.11 1rtyC1 GLY 52 HA2 -0.17 0.00 0.38 -0.51 4.01 3.72 1rtyC1 GLY 52 HA3 -0.37 0.31 0.80 -0.51 4.01 4.24 1rtyC1 PHE 53 H 0.08 0.24 -0.10 -0.55 8.34 8.00 1rtyC1 PHE 53 HA 0.03 0.18 0.87 -0.75 4.62 4.95 1rtyC1 PHE 53 HB2 0.02 0.27 -0.00 -0.04 3.15 3.39 1rtyC1 PHE 53 HB3 0.02 -0.15 0.14 -0.04 3.06 3.03 1rtyC1 PHE 53 HD2 -0.01 0.07 -0.15 -0.04 7.28 7.15 1rtyC1 PHE 53 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 1rtyC1 PHE 53 HZ -0.02 0.07 -0.05 -0.04 7.32 7.29 1rtyC1 GLU 54 H 0.05 0.13 -0.06 -0.55 8.60 8.17 1rtyC1 GLU 54 HA 0.10 0.14 0.40 -0.75 4.29 4.18 1rtyC1 GLU 54 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 1rtyC1 GLU 54 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 1rtyC1 GLU 54 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 1rtyC1 GLU 54 HG3 0.05 0.09 0.06 -0.04 2.34 2.51 1rtyC1 ASP 55 H 0.11 0.11 -0.32 -0.55 8.40 7.75 1rtyC1 ASP 55 HA 0.12 0.12 0.43 -0.75 4.63 4.53 1rtyC1 ASP 55 HB2 0.17 0.04 -0.02 -0.04 2.71 2.86 1rtyC1 ASP 55 HB3 0.10 0.05 0.05 -0.04 2.70 2.86 1rtyC1 LEU 56 H 0.21 0.15 -0.14 -0.55 8.37 8.04 1rtyC1 LEU 56 HA 0.26 0.02 0.41 -0.75 4.35 4.29 1rtyC1 LEU 56 HB2 0.19 0.12 0.13 -0.04 1.64 2.04 1rtyC1 LEU 56 HB3 0.12 0.01 -0.06 -0.04 1.64 1.67 1rtyC1 LEU 56 HG 0.12 -0.03 0.02 -0.04 1.64 1.71 1rtyC1 LEU 56 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 1rtyC1 LEU 56 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 1rtyC1 THR 57 H 0.15 0.59 -0.14 -0.55 8.28 8.33 1rtyC1 THR 57 HA 0.11 0.00 0.32 -0.75 4.39 4.06 1rtyC1 THR 57 HB 0.10 0.09 0.09 -0.04 4.32 4.55 1rtyC1 THR 57 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 1rtyC1 ALA 58 H 0.12 0.37 -0.40 -0.55 8.40 7.95 1rtyC1 ALA 58 HA 0.07 0.06 0.53 -0.75 4.34 4.25 1rtyC1 ALA 58 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 1rtyC1 GLU 59 H 0.18 0.46 -0.02 -0.55 8.60 8.67 1rtyC1 GLU 59 HA 0.20 0.00 0.46 -0.75 4.29 4.19 1rtyC1 GLU 59 HB2 0.30 0.03 0.22 -0.04 2.09 2.59 1rtyC1 GLU 59 HB3 0.25 -0.05 -0.01 -0.04 1.99 2.14 1rtyC1 GLU 59 HG2 0.38 -0.05 0.01 -0.04 2.34 2.63 1rtyC1 GLU 59 HG3 0.24 0.16 0.07 -0.04 2.34 2.78 1rtyC1 LEU 60 H 0.21 0.84 0.05 -0.55 8.37 8.92 1rtyC1 LEU 60 HA 0.23 -0.03 0.32 -0.75 4.35 4.12 1rtyC1 LEU 60 HB2 0.16 0.11 0.02 -0.04 1.64 1.89 1rtyC1 LEU 60 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.77 1rtyC1 LEU 60 HG 0.22 0.15 -0.01 -0.04 1.64 1.96 1rtyC1 LEU 60 HD13 0.13 -0.00 -0.12 -0.04 0.93 0.89 1rtyC1 LEU 60 HD23 0.43 -0.02 -0.03 -0.04 0.89 1.23 1rtyC1 LEU 61 H 0.13 0.32 -0.60 -0.55 8.37 7.67 1rtyC1 LEU 61 HA 0.17 0.01 0.40 -0.75 4.35 4.18 1rtyC1 LEU 61 HB2 0.08 0.29 0.22 -0.04 1.64 2.19 1rtyC1 LEU 61 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 1rtyC1 LEU 61 HG 0.10 0.23 0.14 -0.04 1.64 2.06 1rtyC1 LEU 61 HD13 0.06 -0.04 0.03 -0.04 0.93 0.95 1rtyC1 LEU 61 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 1rtyC1 THR 62 H 0.06 0.50 0.05 -0.55 8.28 8.34 1rtyC1 THR 62 HA -0.09 -0.01 0.38 -0.75 4.39 3.91 1rtyC1 THR 62 HB -0.13 0.05 0.16 -0.04 4.32 4.36 1rtyC1 THR 62 HG23 -0.05 0.07 0.05 -0.04 1.22 1.24 1rtyC1 ILE 63 H 0.14 0.50 -0.49 -0.55 8.25 7.85 1rtyC1 ILE 63 HA 0.22 -0.05 0.40 -0.75 4.18 3.99 1rtyC1 ILE 63 HB 0.20 0.29 0.18 -0.04 1.89 2.51 1rtyC1 ILE 63 HG12 0.06 -0.09 -0.03 -0.04 1.49 1.39 1rtyC1 ILE 63 HG13 0.10 0.35 -0.06 -0.04 1.21 1.56 1rtyC1 ILE 63 HG23 0.23 -0.03 -0.09 -0.04 0.93 1.00 1rtyC1 ILE 63 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.53 1rtyC1 GLN 64 H 0.18 0.60 0.01 -0.55 8.47 8.72 1rtyC1 GLN 64 HA 0.13 -0.00 0.42 -0.75 4.36 4.15 1rtyC1 GLN 64 HB2 0.05 0.14 0.17 -0.04 2.15 2.46 1rtyC1 GLN 64 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1rtyC1 GLN 64 HG2 0.12 -0.05 0.07 -0.04 2.40 2.50 1rtyC1 GLN 64 HG3 0.13 0.21 0.07 -0.04 2.39 2.77 1rtyC1 GLN 64 HE21 0.03 -0.10 0.06 -0.04 6.97 6.92 1rtyC1 GLN 64 HE22 0.07 0.28 0.13 -0.04 7.69 8.12 1rtyC1 HIS 65 H 0.32 0.42 -0.26 -0.55 8.41 8.34 1rtyC1 HIS 65 HA 0.02 0.06 0.48 -0.75 4.63 4.44 1rtyC1 HIS 65 HB2 -0.01 0.12 0.19 -0.04 3.26 3.51 1rtyC1 HIS 65 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 1rtyC1 HIS 65 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.84 1rtyC1 HIS 65 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1rtyC1 GLU 66 H 0.10 0.73 0.04 -0.55 8.60 8.93 1rtyC1 GLU 66 HA -0.03 -0.01 0.47 -0.75 4.29 3.96 1rtyC1 GLU 66 HB2 -0.12 0.14 0.18 -0.04 2.09 2.25 1rtyC1 GLU 66 HB3 -0.48 -0.11 0.05 -0.04 1.99 1.41 1rtyC1 GLU 66 HG2 -0.14 -0.09 0.06 -0.04 2.34 2.13 1rtyC1 GLU 66 HG3 -0.05 0.21 0.13 -0.04 2.34 2.59 1rtyC1 LEU 67 H 0.11 0.76 -0.12 -0.55 8.37 8.57 1rtyC1 LEU 67 HA 0.06 -0.04 0.49 -0.75 4.35 4.10 1rtyC1 LEU 67 HB2 0.14 0.13 0.13 -0.04 1.64 1.99 1rtyC1 LEU 67 HB3 0.08 0.01 0.02 -0.04 1.64 1.72 1rtyC1 LEU 67 HG 0.35 0.04 0.02 -0.04 1.64 2.00 1rtyC1 LEU 67 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.99 1rtyC1 LEU 67 HD23 0.21 -0.03 0.01 -0.04 0.89 1.04 1rtyC1 PHE 68 H 0.18 0.35 -0.53 -0.55 8.34 7.79 1rtyC1 PHE 68 HA -0.07 0.04 0.48 -0.75 4.62 4.31 1rtyC1 PHE 68 HB2 -0.05 0.14 0.20 -0.04 3.15 3.40 1rtyC1 PHE 68 HB3 -0.02 0.20 0.19 -0.04 3.06 3.39 1rtyC1 PHE 68 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1rtyC1 PHE 68 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.36 1rtyC1 PHE 68 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.32 1rtyC1 ASP 69 H 0.10 0.32 -0.25 -0.55 8.40 8.02 1rtyC1 ASP 69 HA 0.04 0.06 0.51 -0.75 4.63 4.49 1rtyC1 ASP 69 HB2 -0.01 0.21 0.21 -0.04 2.71 3.08 1rtyC1 ASP 69 HB3 0.03 -0.23 0.05 -0.04 2.70 2.52 1rtyC1 CYS 70 H -0.05 0.48 -0.08 -0.55 8.50 8.30 1rtyC1 CYS 70 HA -0.05 -0.07 0.38 -0.75 4.58 4.09 1rtyC1 CYS 70 HB2 -0.05 0.22 0.15 -0.04 2.97 3.24 1rtyC1 CYS 70 HB3 -0.03 -0.03 0.03 -0.04 2.97 2.90 1rtyC1 GLY 71 H -0.20 0.36 -0.35 -0.55 8.43 7.70 1rtyC1 GLY 71 HA2 -0.15 0.05 0.34 -0.51 4.01 3.73 1rtyC1 GLY 71 HA3 -0.53 0.08 0.27 -0.51 4.01 3.32 1rtyC1 GLY 72 H -0.12 0.30 -0.18 -0.55 8.43 7.89 1rtyC1 GLY 72 HA2 0.06 -0.00 0.41 -0.51 4.01 3.97 1rtyC1 GLY 72 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1rtyC1 ASP 73 H 0.02 0.58 -0.13 -0.55 8.40 8.33 1rtyC1 ASP 73 HA 0.17 0.06 0.30 -0.75 4.63 4.40 1rtyC1 ASP 73 HB2 -0.00 0.19 0.16 -0.04 2.71 3.02 1rtyC1 ASP 73 HB3 -0.07 -0.11 0.11 -0.04 2.70 2.59 1rtyC1 LEU 74 H 0.05 0.40 -0.69 -0.55 8.37 7.59 1rtyC1 LEU 74 HA 0.05 0.09 0.81 -0.75 4.35 4.54 1rtyC1 LEU 74 HB2 0.08 0.08 0.14 -0.04 1.64 1.90 1rtyC1 LEU 74 HB3 0.05 -0.06 0.19 -0.04 1.64 1.78 1rtyC1 LEU 74 HG -0.00 0.36 0.01 -0.04 1.64 1.97 1rtyC1 LEU 74 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1rtyC1 LEU 74 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.70 1rtyC1 ALA 75 H 0.08 0.49 -0.35 -0.55 8.40 8.08 1rtyC1 ALA 75 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1rtyC1 ALA 75 HB3 0.03 0.02 -0.02 -0.04 1.41 1.39 1rtyC1 TYR 83 HA -0.01 -0.12 0.29 -0.75 4.56 3.97 1rtyC1 TYR 83 HB2 -0.20 -0.00 0.09 -0.04 3.06 2.90 1rtyC1 TYR 83 HB3 -0.25 -0.02 -0.01 -0.04 2.98 2.65 1rtyC1 TYR 83 HD2 -0.40 -0.01 -0.04 -0.04 7.15 6.66 1rtyC1 TYR 83 HE2 -0.13 0.08 0.03 -0.04 6.85 6.80 1rtyC1 LYS 84 H 0.14 0.01 0.14 -0.55 8.42 8.15 1rtyC1 LYS 84 HA 0.07 0.23 0.84 -0.75 4.32 4.71 1rtyC1 LYS 84 HB2 0.07 -0.05 0.13 -0.04 1.87 1.98 1rtyC1 LYS 84 HB3 0.06 -0.03 0.00 -0.04 1.79 1.78 1rtyC1 LYS 84 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 1rtyC1 LYS 84 HG3 0.07 0.05 -0.07 -0.04 1.46 1.47 1rtyC1 LYS 84 HD2 0.10 -0.01 0.01 -0.04 1.69 1.75 1rtyC1 LYS 84 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.68 1rtyC1 LYS 84 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 1rtyC1 LYS 84 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1rtyC1 LEU 85 H 0.09 0.01 0.06 -0.55 8.37 7.98 1rtyC1 LEU 85 HA -0.04 0.03 0.51 -0.75 4.35 4.10 1rtyC1 LEU 85 HB2 -0.08 0.03 0.06 -0.04 1.64 1.61 1rtyC1 LEU 85 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 1rtyC1 LEU 85 HG -0.16 0.08 -0.26 -0.04 1.64 1.26 1rtyC1 LEU 85 HD13 -0.39 -0.02 0.05 -0.04 0.93 0.53 1rtyC1 LEU 85 HD23 -0.23 -0.01 -0.14 -0.04 0.89 0.48 1rtyC1 THR 86 H -0.04 0.07 0.23 -0.55 8.28 7.99 1rtyC1 THR 86 HA 0.08 0.32 0.89 -0.75 4.39 4.93 1rtyC1 THR 86 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 1rtyC1 THR 86 HG23 0.03 0.10 -0.06 -0.04 1.22 1.25 1rtyC1 GLU 87 H 0.04 0.28 0.15 -0.55 8.60 8.52 1rtyC1 GLU 87 HA 0.01 0.12 0.48 -0.75 4.29 4.14 1rtyC1 GLU 87 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 1rtyC1 GLU 87 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1rtyC1 GLU 87 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1rtyC1 GLU 87 HG3 0.03 0.07 0.02 -0.04 2.34 2.43 1rtyC1 GLU 88 H 0.01 0.06 -0.37 -0.55 8.60 7.76 1rtyC1 GLU 88 HA 0.03 0.13 0.42 -0.75 4.29 4.12 1rtyC1 GLU 88 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 1rtyC1 GLU 88 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1rtyC1 GLU 88 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.32 1rtyC1 GLU 88 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 1rtyC1 SER 89 H -0.01 0.22 -0.22 -0.55 8.46 7.91 1rtyC1 SER 89 HA 0.04 0.10 0.41 -0.75 4.49 4.29 1rtyC1 SER 89 HB2 -0.15 0.10 0.04 -0.04 3.95 3.90 1rtyC1 SER 89 HB3 -0.13 0.03 0.04 -0.04 3.93 3.84 1rtyC1 VAL 90 H 0.08 0.17 -0.39 -0.55 8.24 7.55 1rtyC1 VAL 90 HA 0.24 0.06 0.38 -0.75 4.13 4.06 1rtyC1 VAL 90 HB 0.06 0.17 0.08 -0.04 2.12 2.38 1rtyC1 VAL 90 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1rtyC1 VAL 90 HG23 0.08 -0.01 0.01 -0.04 0.95 1.00 1rtyC1 SER 91 H 0.07 0.35 -0.19 -0.55 8.46 8.15 1rtyC1 SER 91 HA 0.03 0.05 0.45 -0.75 4.49 4.26 1rtyC1 SER 91 HB2 0.04 -0.02 0.07 -0.04 3.95 3.99 1rtyC1 SER 91 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1rtyC1 PHE 92 H 0.21 0.24 -0.56 -0.55 8.34 7.67 1rtyC1 PHE 92 HA -0.02 0.03 0.39 -0.75 4.62 4.27 1rtyC1 PHE 92 HB2 -0.01 0.03 0.12 -0.04 3.15 3.24 1rtyC1 PHE 92 HB3 0.01 0.27 0.17 -0.04 3.06 3.47 1rtyC1 PHE 92 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 1rtyC1 PHE 92 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.26 1rtyC1 PHE 92 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1rtyC1 LEU 93 H 0.07 0.37 -0.16 -0.55 8.37 8.10 1rtyC1 LEU 93 HA -0.34 0.01 0.36 -0.75 4.35 3.62 1rtyC1 LEU 93 HB2 -0.08 0.14 0.07 -0.04 1.64 1.72 1rtyC1 LEU 93 HB3 -0.16 -0.01 -0.06 -0.04 1.64 1.37 1rtyC1 LEU 93 HG 0.08 0.17 0.10 -0.04 1.64 1.95 1rtyC1 LEU 93 HD13 -0.58 -0.02 -0.08 -0.04 0.93 0.21 1rtyC1 LEU 93 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.40 1rtyC1 GLU 94 H -0.04 0.31 -0.31 -0.55 8.60 8.01 1rtyC1 GLU 94 HA -0.03 0.01 0.34 -0.75 4.29 3.85 1rtyC1 GLU 94 HB2 -0.02 0.26 0.21 -0.04 2.09 2.49 1rtyC1 GLU 94 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1rtyC1 GLU 94 HG2 -0.00 0.24 0.16 -0.04 2.34 2.70 1rtyC1 GLU 94 HG3 0.00 -0.06 0.07 -0.04 2.34 2.31 1rtyC1 THR 95 H -0.09 0.45 -0.10 -0.55 8.28 7.98 1rtyC1 THR 95 HA -0.08 0.01 0.39 -0.75 4.39 3.95 1rtyC1 THR 95 HB -0.10 -0.03 0.03 -0.04 4.32 4.17 1rtyC1 THR 95 HG23 -0.03 0.05 0.07 -0.04 1.22 1.26 1rtyC1 ARG 96 H -0.32 0.47 -0.15 -0.55 8.46 7.91 1rtyC1 ARG 96 HA -0.39 -0.02 0.38 -0.75 4.34 3.55 1rtyC1 ARG 96 HB2 -0.14 0.09 0.14 -0.04 1.90 1.95 1rtyC1 ARG 96 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1rtyC1 ARG 96 HG2 -1.02 0.43 0.08 -0.04 1.67 1.12 1rtyC1 ARG 96 HG3 -0.79 -0.08 -0.04 -0.04 1.67 0.72 1rtyC1 ARG 96 HD2 -0.41 -0.04 -0.06 -0.04 3.22 2.67 1rtyC1 ARG 96 HD3 -0.55 -0.02 -0.02 -0.04 3.22 2.59 1rtyC1 ILE 97 H -0.04 0.79 -0.13 -0.55 8.25 8.33 1rtyC1 ILE 97 HA 0.12 -0.02 0.40 -0.75 4.18 3.93 1rtyC1 ILE 97 HB 0.01 0.14 0.20 -0.04 1.89 2.19 1rtyC1 ILE 97 HG12 0.12 -0.10 -0.10 -0.04 1.49 1.37 1rtyC1 ILE 97 HG13 0.07 0.37 0.04 -0.04 1.21 1.64 1rtyC1 ILE 97 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1rtyC1 ILE 97 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1rtyC1 ASP 98 H -0.03 0.51 0.05 -0.55 8.40 8.38 1rtyC1 ASP 98 HA 0.01 0.01 0.38 -0.75 4.63 4.28 1rtyC1 ASP 98 HB2 -0.04 0.08 0.13 -0.04 2.71 2.83 1rtyC1 ASP 98 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1rtyC1 ALA 99 H -0.12 0.59 -0.26 -0.55 8.40 8.07 1rtyC1 ALA 99 HA -0.07 0.00 0.42 -0.75 4.34 3.93 1rtyC1 ALA 99 HB3 -0.27 0.02 0.10 -0.04 1.41 1.22 1rtyC1 TYR 100 H -0.19 0.69 0.03 -0.55 8.29 8.27 1rtyC1 TYR 100 HA -0.02 -0.03 0.44 -0.75 4.56 4.20 1rtyC1 TYR 100 HB2 -0.05 0.13 0.13 -0.04 3.06 3.23 1rtyC1 TYR 100 HB3 -0.06 -0.01 -0.06 -0.04 2.98 2.81 1rtyC1 TYR 100 HD2 -0.06 0.00 -0.05 -0.04 7.15 7.00 1rtyC1 TYR 100 HE2 0.12 -0.05 -0.04 -0.04 6.85 6.84 1rtyC1 THR 101 H 0.07 0.61 -0.21 -0.55 8.28 8.20 1rtyC1 THR 101 HA 0.05 -0.03 0.38 -0.75 4.39 4.04 1rtyC1 THR 101 HB 0.03 0.08 0.16 -0.04 4.32 4.55 1rtyC1 THR 101 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 1rtyC1 ALA 102 H 0.02 0.65 -0.03 -0.55 8.40 8.50 1rtyC1 ALA 102 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1rtyC1 ALA 102 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.47 1rtyC1 GLU 103 H 0.04 0.55 -0.07 -0.55 8.60 8.57 1rtyC1 GLU 103 HA 0.02 -0.06 0.37 -0.75 4.29 3.88 1rtyC1 GLU 103 HB2 0.06 -0.05 0.10 -0.04 2.09 2.16 1rtyC1 GLU 103 HB3 0.12 0.02 0.20 -0.04 1.99 2.29 1rtyC1 GLU 103 HG2 0.05 0.01 -0.27 -0.04 2.34 2.10 1rtyC1 GLU 103 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1rtyC1 ALA 104 H 0.05 0.70 -0.09 -0.55 8.40 8.52 1rtyC1 ALA 104 HA 0.01 -0.03 0.47 -0.75 4.34 4.03 1rtyC1 ALA 104 HB3 -0.00 -0.04 0.02 -0.04 1.41 1.34 1rtyC1 PRO 105 HA 0.00 0.05 0.48 -0.51 4.44 4.47 1rtyC1 PRO 105 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 1rtyC1 PRO 105 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1rtyC1 PRO 105 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.04 1rtyC1 PRO 105 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1rtyC1 PRO 105 HD2 -0.00 -0.02 0.19 -0.04 3.68 3.81 1rtyC1 PRO 105 HD3 0.00 0.15 0.20 -0.04 3.65 3.97 1rtyC1 GLU 106 H 0.01 0.11 0.19 -0.55 8.60 8.36 1rtyC1 GLU 106 HA 0.02 0.02 0.38 -0.75 4.29 3.96 1rtyC1 GLU 106 HB2 0.00 -0.07 0.14 -0.04 2.09 2.13 1rtyC1 GLU 106 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1rtyC1 GLU 106 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1rtyC1 GLU 106 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1rtyC1 LEU 107 H 0.03 0.07 0.21 -0.55 8.37 8.13 1rtyC1 LEU 107 HA 0.01 0.06 0.50 -0.75 4.35 4.17 1rtyC1 LEU 107 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 1rtyC1 LEU 107 HB3 0.04 0.05 0.14 -0.04 1.64 1.83 1rtyC1 LEU 107 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 1rtyC1 LEU 107 HD13 0.16 0.04 0.01 -0.04 0.93 1.10 1rtyC1 LEU 107 HD23 0.09 -0.02 0.09 -0.04 0.89 1.01 1rtyC1 LYS 108 H -0.00 0.13 0.15 -0.55 8.42 8.15 1rtyC1 LYS 108 HA -0.04 0.20 0.83 -0.75 4.32 4.55 1rtyC1 LYS 108 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1rtyC1 LYS 108 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.86 1rtyC1 LYS 108 HG2 -0.01 0.18 -0.25 -0.04 1.46 1.35 1rtyC1 LYS 108 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 1rtyC1 LYS 108 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.55 1rtyC1 LYS 108 HD3 -0.02 0.11 -0.09 -0.04 1.68 1.65 1rtyC1 LYS 108 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1rtyC1 LYS 108 HE3 -0.00 0.08 -0.20 -0.04 2.99 2.83 1rtyC1 LYS 109 H -0.02 0.21 -0.02 -0.55 8.42 8.03 1rtyC1 LYS 109 HA -0.13 0.11 0.52 -0.75 4.32 4.07 1rtyC1 LYS 109 HB2 0.01 0.10 -0.25 -0.04 1.87 1.68 1rtyC1 LYS 109 HB3 0.04 -0.02 -0.12 -0.04 1.79 1.65 1rtyC1 LYS 109 HG2 0.16 0.04 0.10 -0.04 1.46 1.72 1rtyC1 LYS 109 HG3 0.08 -0.01 0.16 -0.04 1.46 1.64 1rtyC1 LYS 109 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 1rtyC1 LYS 109 HD3 0.09 0.19 -0.04 -0.04 1.68 1.88 1rtyC1 LYS 109 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1rtyC1 LYS 109 HE3 0.04 -0.00 0.03 -0.04 2.99 3.02 1rtyC1 PHE 110 H 0.07 0.14 0.15 -0.55 8.34 8.15 1rtyC1 PHE 110 HA 0.08 0.08 0.53 -0.75 4.62 4.56 1rtyC1 PHE 110 HB2 0.12 -0.01 0.19 -0.04 3.15 3.40 1rtyC1 PHE 110 HB3 0.00 0.07 -0.02 -0.04 3.06 3.07 1rtyC1 PHE 110 HD2 0.02 0.02 0.06 -0.04 7.28 7.33 1rtyC1 PHE 110 HE2 -0.03 0.01 -0.00 -0.04 7.38 7.32 1rtyC1 PHE 110 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 1rtyC1 ILE 111 H 0.31 0.16 0.23 -0.55 8.25 8.40 1rtyC1 ILE 111 HA 0.16 0.13 1.16 -0.75 4.18 4.87 1rtyC1 ILE 111 HB 0.07 0.22 0.08 -0.04 1.89 2.22 1rtyC1 ILE 111 HG12 0.45 -0.06 0.08 -0.04 1.49 1.91 1rtyC1 ILE 111 HG13 0.33 -0.01 -0.27 -0.04 1.21 1.22 1rtyC1 ILE 111 HG23 0.10 0.00 -0.11 -0.04 0.93 0.88 1rtyC1 ILE 111 HD13 -0.17 -0.00 -0.05 -0.04 0.88 0.61 1rtyC1 LEU 112 H 0.06 0.49 0.01 -0.55 8.37 8.38 1rtyC1 LEU 112 HA 0.04 0.15 0.75 -0.75 4.35 4.54 1rtyC1 LEU 112 HB2 0.02 -0.01 -0.16 -0.04 1.64 1.45 1rtyC1 LEU 112 HB3 0.02 0.05 -0.01 -0.04 1.64 1.65 1rtyC1 LEU 112 HG 0.16 -0.08 -0.44 -0.04 1.64 1.24 1rtyC1 LEU 112 HD13 0.13 -0.01 -0.16 -0.04 0.93 0.85 1rtyC1 LEU 112 HD23 0.13 0.02 -0.21 -0.04 0.89 0.78 1rtyC1 PRO 113 HA -1.10 0.02 0.42 -0.51 4.44 3.27 1rtyC1 PRO 113 HB2 -0.09 0.01 0.04 -0.04 2.28 2.20 1rtyC1 PRO 113 HB3 -0.08 0.01 0.03 -0.04 2.02 1.95 1rtyC1 PRO 113 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1rtyC1 PRO 113 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1rtyC1 PRO 113 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 1rtyC1 PRO 113 HD3 0.00 0.15 0.22 -0.04 3.65 3.99 1rtyC1 GLY 114 H -0.46 0.18 0.16 -0.55 8.43 7.75 1rtyC1 GLY 114 HA2 -0.08 -0.03 0.22 -0.51 4.01 3.61 1rtyC1 GLY 114 HA3 -0.09 0.22 0.81 -0.51 4.01 4.44 1rtyC1 GLY 115 H -0.04 0.25 0.10 -0.55 8.43 8.19 1rtyC1 GLY 115 HA2 -0.02 0.16 0.24 -0.51 4.01 3.88 1rtyC1 GLY 115 HA3 -0.03 0.08 0.85 -0.51 4.01 4.41 1rtyC1 SER 116 H -0.02 0.09 0.08 -0.55 8.46 8.07 1rtyC1 SER 116 HA -0.01 0.22 0.55 -0.75 4.49 4.49 1rtyC1 SER 116 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1rtyC1 SER 116 HB3 -0.01 0.17 0.09 -0.04 3.93 4.14 1rtyC1 LYS 117 H -0.02 0.25 0.15 -0.55 8.42 8.23 1rtyC1 LYS 117 HA -0.02 0.12 0.36 -0.75 4.32 4.02 1rtyC1 LYS 117 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 1rtyC1 LYS 117 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 1rtyC1 LYS 117 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1rtyC1 LYS 117 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.50 1rtyC1 LYS 117 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1rtyC1 LYS 117 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 1rtyC1 LYS 117 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1rtyC1 LYS 117 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1rtyC1 CYS 118 H -0.08 0.11 -0.23 -0.55 8.50 7.75 1rtyC1 CYS 118 HA -0.08 0.12 0.40 -0.75 4.58 4.26 1rtyC1 CYS 118 HB2 -0.23 -0.02 0.00 -0.04 2.97 2.68 1rtyC1 CYS 118 HB3 -0.26 0.04 -0.06 -0.04 2.97 2.65 1rtyC1 ALA 119 H -0.07 0.08 -0.28 -0.55 8.40 7.58 1rtyC1 ALA 119 HA -0.05 0.06 0.45 -0.75 4.34 4.05 1rtyC1 ALA 119 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1rtyC1 SER 120 H -0.02 0.48 -0.44 -0.55 8.46 7.94 1rtyC1 SER 120 HA 0.01 -0.01 0.35 -0.75 4.49 4.08 1rtyC1 SER 120 HB2 -0.01 0.13 0.08 -0.04 3.95 4.10 1rtyC1 SER 120 HB3 -0.01 -0.01 -0.09 -0.04 3.93 3.79 1rtyC1 LEU 121 H -0.02 0.50 -0.18 -0.55 8.37 8.12 1rtyC1 LEU 121 HA 0.01 0.05 0.46 -0.75 4.35 4.12 1rtyC1 LEU 121 HB2 -0.03 0.10 0.20 -0.04 1.64 1.86 1rtyC1 LEU 121 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1rtyC1 LEU 121 HG -0.00 0.12 0.05 -0.04 1.64 1.77 1rtyC1 LEU 121 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1rtyC1 LEU 121 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1rtyC1 LEU 122 H -0.04 0.62 -0.11 -0.55 8.37 8.29 1rtyC1 LEU 122 HA -0.19 -0.00 0.40 -0.75 4.35 3.81 1rtyC1 LEU 122 HB2 -0.06 0.08 0.14 -0.04 1.64 1.75 1rtyC1 LEU 122 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 1rtyC1 LEU 122 HG -0.06 0.14 0.03 -0.04 1.64 1.71 1rtyC1 LEU 122 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.54 1rtyC1 LEU 122 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 1rtyC1 HIS 123 H 0.06 0.46 -0.39 -0.55 8.41 8.00 1rtyC1 HIS 123 HA 0.01 0.06 0.48 -0.75 4.63 4.43 1rtyC1 HIS 123 HB2 -0.04 0.24 0.24 -0.04 3.26 3.66 1rtyC1 HIS 123 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.10 1rtyC1 HIS 123 HD2 -0.07 0.11 0.04 -0.04 6.97 7.00 1rtyC1 HIS 123 HE1 0.23 0.03 -0.09 -0.04 7.75 7.87 1rtyC1 ILE 124 H -0.01 0.41 -0.28 -0.55 8.25 7.82 1rtyC1 ILE 124 HA -0.07 0.02 0.48 -0.75 4.18 3.86 1rtyC1 ILE 124 HB -0.05 0.18 0.26 -0.04 1.89 2.24 1rtyC1 ILE 124 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.37 1rtyC1 ILE 124 HG13 -0.01 0.18 0.07 -0.04 1.21 1.40 1rtyC1 ILE 124 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.45 1rtyC1 ILE 124 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 1rtyC1 ALA 125 H -0.22 0.61 -0.08 -0.55 8.40 8.17 1rtyC1 ALA 125 HA -0.29 -0.00 0.34 -0.75 4.34 3.63 1rtyC1 ALA 125 HB3 -0.79 0.05 0.06 -0.04 1.41 0.69 1rtyC1 ARG 126 H -0.19 0.26 -0.74 -0.55 8.46 7.24 1rtyC1 ARG 126 HA 0.16 0.01 0.48 -0.75 4.34 4.23 1rtyC1 ARG 126 HB2 0.07 0.00 0.09 -0.04 1.90 2.03 1rtyC1 ARG 126 HB3 0.02 0.32 0.23 -0.04 1.80 2.32 1rtyC1 ARG 126 HG2 0.06 -0.05 -0.29 -0.04 1.67 1.35 1rtyC1 ARG 126 HG3 0.12 0.12 0.09 -0.04 1.67 1.95 1rtyC1 ARG 126 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.26 1rtyC1 ARG 126 HD3 0.14 -0.05 -0.00 -0.04 3.22 3.27 1rtyC1 THR 127 H -0.03 0.50 0.04 -0.55 8.28 8.24 1rtyC1 THR 127 HA -0.01 0.02 0.39 -0.75 4.39 4.04 1rtyC1 THR 127 HB -0.04 -0.04 0.06 -0.04 4.32 4.27 1rtyC1 THR 127 HG23 0.02 0.06 0.11 -0.04 1.22 1.36 1rtyC1 ILE 128 H -0.13 0.49 -0.36 -0.55 8.25 7.69 1rtyC1 ILE 128 HA -0.10 0.05 0.56 -0.75 4.18 3.94 1rtyC1 ILE 128 HB -0.23 0.10 0.08 -0.04 1.89 1.80 1rtyC1 ILE 128 HG12 -0.27 -0.04 -0.02 -0.04 1.49 1.12 1rtyC1 ILE 128 HG13 -0.30 0.07 -0.03 -0.04 1.21 0.90 1rtyC1 ILE 128 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1rtyC1 ILE 128 HD13 -1.05 -0.01 -0.11 -0.04 0.88 -0.33 1rtyC1 THR 129 H -0.03 0.55 -0.14 -0.55 8.28 8.11 1rtyC1 THR 129 HA 0.05 -0.01 0.43 -0.75 4.39 4.10 1rtyC1 THR 129 HB 0.14 0.20 0.25 -0.04 4.32 4.86 1rtyC1 THR 129 HG23 0.08 -0.07 -0.09 -0.04 1.22 1.10 1rtyC1 ARG 130 H 0.01 0.50 -0.24 -0.55 8.46 8.18 1rtyC1 ARG 130 HA 0.00 0.03 0.48 -0.75 4.34 4.10 1rtyC1 ARG 130 HB2 -0.01 0.14 0.11 -0.04 1.90 2.10 1rtyC1 ARG 130 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1rtyC1 ARG 130 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 1rtyC1 ARG 130 HG3 0.02 0.11 0.03 -0.04 1.67 1.78 1rtyC1 ARG 130 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1rtyC1 ARG 130 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1rtyC1 ARG 131 H -0.02 0.31 -0.40 -0.55 8.46 7.79 1rtyC1 ARG 131 HA -0.01 0.04 0.50 -0.75 4.34 4.11 1rtyC1 ARG 131 HB2 -0.03 0.05 0.14 -0.04 1.90 2.02 1rtyC1 ARG 131 HB3 -0.03 0.13 0.21 -0.04 1.80 2.07 1rtyC1 ARG 131 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1rtyC1 ARG 131 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 1rtyC1 ARG 131 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1rtyC1 ARG 131 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1rtyC1 ALA 132 H 0.00 0.53 -0.17 -0.55 8.40 8.22 1rtyC1 ALA 132 HA 0.01 0.01 0.43 -0.75 4.34 4.03 1rtyC1 ALA 132 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 1rtyC1 GLU 133 H 0.01 0.36 -0.35 -0.55 8.60 8.08 1rtyC1 GLU 133 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 1rtyC1 GLU 133 HB2 0.00 0.09 0.08 -0.04 2.09 2.23 1rtyC1 GLU 133 HB3 -0.00 0.21 0.16 -0.04 1.99 2.31 1rtyC1 GLU 133 HG2 -0.00 -0.05 -0.11 -0.04 2.34 2.14 1rtyC1 GLU 133 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.22 1rtyC1 ARG 134 H -0.00 0.49 -0.18 -0.55 8.46 8.21 1rtyC1 ARG 134 HA -0.00 0.01 0.34 -0.75 4.34 3.94 1rtyC1 ARG 134 HB2 -0.00 0.13 0.08 -0.04 1.90 2.07 1rtyC1 ARG 134 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 1rtyC1 ARG 134 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 1rtyC1 ARG 134 HG3 -0.01 0.36 0.18 -0.04 1.67 2.16 1rtyC1 ARG 134 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1rtyC1 ARG 134 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1rtyC1 ARG 135 H 0.00 0.33 -0.43 -0.55 8.46 7.81 1rtyC1 ARG 135 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1rtyC1 ARG 135 HB2 0.01 0.12 0.10 -0.04 1.90 2.10 1rtyC1 ARG 135 HB3 0.02 -0.06 -0.09 -0.04 1.80 1.62 1rtyC1 ARG 135 HG2 0.01 0.51 0.17 -0.04 1.67 2.31 1rtyC1 ARG 135 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.54 1rtyC1 ARG 135 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 1rtyC1 ARG 135 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 1rtyC1 VAL 136 H 0.01 0.52 -0.10 -0.55 8.24 8.12 1rtyC1 VAL 136 HA 0.01 0.06 0.47 -0.75 4.13 3.91 1rtyC1 VAL 136 HB 0.00 0.08 0.12 -0.04 2.12 2.28 1rtyC1 VAL 136 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1rtyC1 VAL 136 HG23 0.00 0.06 0.02 -0.04 0.95 0.99 1rtyC1 VAL 137 H 0.00 0.63 -0.11 -0.55 8.24 8.21 1rtyC1 VAL 137 HA 0.00 -0.02 0.34 -0.75 4.13 3.69 1rtyC1 VAL 137 HB -0.00 0.12 0.11 -0.04 2.12 2.30 1rtyC1 VAL 137 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1rtyC1 VAL 137 HG23 -0.00 0.07 -0.02 -0.04 0.95 0.95 1rtyC1 ALA 138 H 0.00 0.32 -0.45 -0.55 8.40 7.73 1rtyC1 ALA 138 HA 0.00 0.02 0.47 -0.75 4.34 4.08 1rtyC1 ALA 138 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1rtyC1 LEU 139 H 0.01 0.28 -0.38 -0.55 8.37 7.73 1rtyC1 LEU 139 HA 0.01 -0.09 0.23 -0.75 4.35 3.74 1rtyC1 LEU 139 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 1rtyC1 LEU 139 HB3 0.01 0.20 0.20 -0.04 1.64 2.01 1rtyC1 LEU 139 HG 0.02 0.12 0.07 -0.04 1.64 1.80 1rtyC1 LEU 139 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 1rtyC1 LEU 139 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1rtyC1 LYS 141 HA 0.01 -0.11 0.29 -0.75 4.32 3.75 1rtyC1 LYS 141 HB2 0.01 0.15 0.11 -0.04 1.87 2.09 1rtyC1 LYS 141 HB3 0.01 -0.06 -0.06 -0.04 1.79 1.63 1rtyC1 LYS 141 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1rtyC1 LYS 141 HG3 0.00 0.07 0.09 -0.04 1.46 1.59 1rtyC1 LYS 141 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1rtyC1 LYS 141 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1rtyC1 LYS 141 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1rtyC1 LYS 141 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1rtyC1 SER 142 H 0.01 0.34 -0.44 -0.55 8.46 7.82 1rtyC1 SER 142 HA 0.01 -0.05 0.42 -0.75 4.49 4.11 1rtyC1 SER 142 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 1rtyC1 SER 142 HB3 0.01 -0.08 0.11 -0.04 3.93 3.93 1rtyC1 GLU 143 H 0.01 0.65 0.15 -0.55 8.60 8.87 1rtyC1 GLU 143 HA 0.02 -0.03 0.53 -0.75 4.29 4.06 1rtyC1 GLU 143 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 1rtyC1 GLU 143 HB3 0.02 0.11 -0.08 -0.04 1.99 1.99 1rtyC1 GLU 143 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 1rtyC1 GLU 143 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 1rtyC1 GLU 144 H 0.02 0.06 0.09 -0.55 8.60 8.22 1rtyC1 GLU 144 HA 0.02 0.06 0.35 -0.75 4.29 3.97 1rtyC1 GLU 144 HB2 0.03 -0.00 0.03 -0.04 2.09 2.10 1rtyC1 GLU 144 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 1rtyC1 GLU 144 HG2 0.02 0.00 0.10 -0.04 2.34 2.43 1rtyC1 GLU 144 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1rtyC1 ILE 145 H 0.02 0.14 0.14 -0.55 8.25 8.00 1rtyC1 ILE 145 HA 0.06 0.20 0.76 -0.75 4.18 4.44 1rtyC1 ILE 145 HB 0.03 0.18 -0.11 -0.04 1.89 1.95 1rtyC1 ILE 145 HG12 0.01 0.03 0.08 -0.04 1.49 1.57 1rtyC1 ILE 145 HG13 -0.03 -0.56 0.23 -0.04 1.21 0.82 1rtyC1 ILE 145 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1rtyC1 ILE 145 HD13 0.08 0.06 0.12 -0.04 0.88 1.10 1rtyC1 HIS 146 H -0.08 0.29 0.14 -0.55 8.41 8.21 1rtyC1 HIS 146 HA -0.21 0.04 0.41 -0.75 4.63 4.12 1rtyC1 HIS 146 HB2 -1.14 0.23 0.21 -0.04 3.26 2.52 1rtyC1 HIS 146 HB3 -0.38 -0.07 0.22 -0.04 3.20 2.92 1rtyC1 HIS 146 HD2 -0.11 0.00 0.04 -0.04 6.97 6.85 1rtyC1 HIS 146 HE1 -0.02 0.40 0.01 -0.04 7.75 8.09 1rtyC1 GLU 147 H 0.09 0.20 0.26 -0.55 8.60 8.60 1rtyC1 GLU 147 HA -0.04 0.11 0.42 -0.75 4.29 4.03 1rtyC1 GLU 147 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1rtyC1 GLU 147 HB3 -0.00 -0.02 0.20 -0.04 1.99 2.12 1rtyC1 GLU 147 HG2 0.01 0.03 0.07 -0.04 2.34 2.42 1rtyC1 GLU 147 HG3 0.04 0.13 0.15 -0.04 2.34 2.61 1rtyC1 THR 148 H -0.52 0.08 -0.95 -0.55 8.28 6.35 1rtyC1 THR 148 HA -0.16 0.16 0.69 -0.75 4.39 4.32 1rtyC1 THR 148 HB -1.39 0.06 -0.06 -0.04 4.32 2.89 1rtyC1 THR 148 HG23 -0.17 -0.01 -0.35 -0.04 1.22 0.65 1rtyC1 VAL 149 H -0.33 0.34 0.02 -0.55 8.24 7.72 1rtyC1 VAL 149 HA -0.07 0.01 0.36 -0.75 4.13 3.68 1rtyC1 VAL 149 HB -0.03 0.02 -0.01 -0.04 2.12 2.06 1rtyC1 VAL 149 HG13 -0.11 0.02 0.08 -0.04 0.97 0.91 1rtyC1 VAL 149 HG23 -0.07 0.12 0.04 -0.04 0.95 1.01 1rtyC1 LEU 150 H -0.06 0.20 -0.31 -0.55 8.37 7.66 1rtyC1 LEU 150 HA -0.00 0.07 0.32 -0.75 4.35 3.98 1rtyC1 LEU 150 HB2 -0.02 0.04 -0.04 -0.04 1.64 1.58 1rtyC1 LEU 150 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1rtyC1 LEU 150 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 1rtyC1 LEU 150 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.78 1rtyC1 LEU 150 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 1rtyC1 ARG 151 H -0.03 0.22 -0.32 -0.55 8.46 7.78 1rtyC1 ARG 151 HA -0.00 0.04 0.33 -0.75 4.34 3.96 1rtyC1 ARG 151 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 1rtyC1 ARG 151 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 1rtyC1 ARG 151 HG2 -0.03 0.15 0.18 -0.04 1.67 1.93 1rtyC1 ARG 151 HG3 -0.02 -0.04 0.12 -0.04 1.67 1.69 1rtyC1 ARG 151 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1rtyC1 ARG 151 HD3 -0.01 0.03 0.04 -0.04 3.22 3.25 1rtyC1 TYR 152 H 0.10 0.49 -0.26 -0.55 8.29 8.07 1rtyC1 TYR 152 HA -0.03 -0.01 0.42 -0.75 4.56 4.18 1rtyC1 TYR 152 HB2 -0.05 0.00 0.05 -0.04 3.06 3.02 1rtyC1 TYR 152 HB3 -0.04 0.13 0.16 -0.04 2.98 3.18 1rtyC1 TYR 152 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 1rtyC1 TYR 152 HE2 0.01 0.07 -0.09 -0.04 6.85 6.80 1rtyC1 LEU 153 H 0.09 0.66 0.07 -0.55 8.37 8.64 1rtyC1 LEU 153 HA -0.07 -0.04 0.38 -0.75 4.35 3.87 1rtyC1 LEU 153 HB2 0.02 0.09 0.14 -0.04 1.64 1.84 1rtyC1 LEU 153 HB3 0.01 0.02 -0.02 -0.04 1.64 1.62 1rtyC1 LEU 153 HG 0.10 0.05 0.06 -0.04 1.64 1.80 1rtyC1 LEU 153 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1rtyC1 LEU 153 HD23 0.08 -0.01 0.03 -0.04 0.89 0.94 1rtyC1 ASN 154 H -0.02 0.79 -0.26 -0.55 8.53 8.49 1rtyC1 ASN 154 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 1rtyC1 ASN 154 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 1rtyC1 ASN 154 HB3 -0.02 0.13 0.11 -0.04 2.79 2.97 1rtyC1 ASN 154 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.94 1rtyC1 ASN 154 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1rtyC1 ARG 155 H -0.09 0.48 -0.15 -0.55 8.46 8.16 1rtyC1 ARG 155 HA -0.05 0.06 0.64 -0.75 4.34 4.24 1rtyC1 ARG 155 HB2 -0.13 0.08 0.19 -0.04 1.90 2.01 1rtyC1 ARG 155 HB3 -0.07 -0.12 0.03 -0.04 1.80 1.60 1rtyC1 ARG 155 HG2 -0.03 0.24 0.10 -0.04 1.67 1.94 1rtyC1 ARG 155 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.62 1rtyC1 ARG 155 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.11 1rtyC1 ARG 155 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.10 1rtyC1 LEU 156 H -0.26 0.79 0.05 -0.55 8.37 8.41 1rtyC1 LEU 156 HA -0.34 -0.04 0.41 -0.75 4.35 3.63 1rtyC1 LEU 156 HB2 -0.63 0.06 0.02 -0.04 1.64 1.04 1rtyC1 LEU 156 HB3 -0.13 0.12 0.11 -0.04 1.64 1.70 1rtyC1 LEU 156 HG -0.14 -0.02 -0.08 -0.04 1.64 1.36 1rtyC1 LEU 156 HD13 -0.49 -0.02 0.01 -0.04 0.93 0.38 1rtyC1 LEU 156 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1rtyC1 SER 157 H -0.02 0.52 -0.27 -0.55 8.46 8.14 1rtyC1 SER 157 HA 0.22 0.03 0.44 -0.75 4.49 4.43 1rtyC1 SER 157 HB2 0.04 -0.03 0.02 -0.04 3.95 3.95 1rtyC1 SER 157 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1rtyC1 ASP 158 H -0.00 0.27 -0.30 -0.55 8.40 7.81 1rtyC1 ASP 158 HA 0.04 0.04 0.47 -0.75 4.63 4.42 1rtyC1 ASP 158 HB2 0.01 0.14 0.16 -0.04 2.71 2.98 1rtyC1 ASP 158 HB3 0.03 -0.05 0.05 -0.04 2.70 2.68 1rtyC1 TYR 159 H 0.04 0.58 -0.13 -0.55 8.29 8.23 1rtyC1 TYR 159 HA -0.04 -0.00 0.38 -0.75 4.56 4.15 1rtyC1 TYR 159 HB2 -0.21 -0.00 0.08 -0.04 3.06 2.89 1rtyC1 TYR 159 HB3 -0.45 0.21 0.23 -0.04 2.98 2.93 1rtyC1 TYR 159 HD2 -0.59 0.05 -0.06 -0.04 7.15 6.50 1rtyC1 TYR 159 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 1rtyC1 PHE 160 H -0.11 0.62 -0.09 -0.55 8.34 8.20 1rtyC1 PHE 160 HA -0.29 -0.06 0.36 -0.75 4.62 3.88 1rtyC1 PHE 160 HB2 -0.02 0.10 0.12 -0.04 3.15 3.31 1rtyC1 PHE 160 HB3 -0.10 0.21 0.03 -0.04 3.06 3.17 1rtyC1 PHE 160 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.14 1rtyC1 PHE 160 HE2 0.11 -0.03 -0.06 -0.04 7.38 7.36 1rtyC1 PHE 160 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 1rtyC1 PHE 161 H 0.16 0.38 -0.39 -0.55 8.34 7.94 1rtyC1 PHE 161 HA -0.33 0.00 0.40 -0.75 4.62 3.94 1rtyC1 PHE 161 HB2 -0.05 0.07 0.16 -0.04 3.15 3.29 1rtyC1 PHE 161 HB3 -0.05 0.17 0.20 -0.04 3.06 3.34 1rtyC1 PHE 161 HD2 -0.02 0.00 -0.03 -0.04 7.28 7.19 1rtyC1 PHE 161 HE2 0.13 0.02 -0.04 -0.04 7.38 7.45 1rtyC1 PHE 161 HZ 0.10 -0.02 0.01 -0.04 7.32 7.36 1rtyC1 ALA 162 H 0.05 0.55 -0.03 -0.55 8.40 8.42 1rtyC1 ALA 162 HA -0.13 0.03 0.42 -0.75 4.34 3.91 1rtyC1 ALA 162 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1rtyC1 GLY 163 H -0.35 0.82 -0.06 -0.55 8.43 8.29 1rtyC1 GLY 163 HA2 -0.75 -0.02 0.38 -0.51 4.01 3.11 1rtyC1 GLY 163 HA3 -0.53 0.02 0.27 -0.51 4.01 3.26 1rtyC1 ALA 164 H -0.26 0.76 -0.22 -0.55 8.40 8.13 1rtyC1 ALA 164 HA -0.13 -0.09 0.40 -0.75 4.34 3.77 1rtyC1 ALA 164 HB3 -0.18 0.05 0.11 -0.04 1.41 1.35 1rtyC1 ARG 165 H -0.26 0.44 -0.24 -0.55 8.46 7.85 1rtyC1 ARG 165 HA -0.10 -0.03 0.50 -0.75 4.34 3.95 1rtyC1 ARG 165 HB2 -0.16 0.18 0.22 -0.04 1.90 2.09 1rtyC1 ARG 165 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.68 1rtyC1 ARG 165 HG2 -0.24 -0.08 0.05 -0.04 1.67 1.35 1rtyC1 ARG 165 HG3 -0.51 0.25 0.12 -0.04 1.67 1.49 1rtyC1 ARG 165 HD2 -0.51 -0.04 -0.03 -0.04 3.22 2.60 1rtyC1 ARG 165 HD3 -0.23 -0.01 -0.02 -0.04 3.22 2.93 1rtyC1 VAL 166 H -0.17 0.66 0.05 -0.55 8.24 8.23 1rtyC1 VAL 166 HA -0.02 0.05 0.42 -0.75 4.13 3.82 1rtyC1 VAL 166 HB -0.05 0.09 0.16 -0.04 2.12 2.28 1rtyC1 VAL 166 HG13 -0.61 0.02 0.07 -0.04 0.97 0.41 1rtyC1 VAL 166 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 1rtyC1 VAL 167 H -0.10 0.37 -0.57 -0.55 8.24 7.39 1rtyC1 VAL 167 HA 0.37 0.08 0.53 -0.75 4.13 4.36 1rtyC1 VAL 167 HB -0.12 0.15 0.12 -0.04 2.12 2.23 1rtyC1 VAL 167 HG13 -0.40 -0.05 -0.15 -0.04 0.97 0.33 1rtyC1 VAL 167 HG23 -0.21 0.08 -0.02 -0.04 0.95 0.76 1rtyC1 ASN 168 H -0.03 0.53 0.01 -0.55 8.53 8.49 1rtyC1 ASN 168 HA 0.02 -0.02 0.50 -0.75 4.76 4.50 1rtyC1 ASN 168 HB2 -0.03 0.22 0.25 -0.04 2.88 3.29 1rtyC1 ASN 168 HB3 -0.01 -0.17 -0.05 -0.04 2.79 2.52 1rtyC1 ASN 168 HD21 -0.02 0.16 0.33 -0.04 7.03 7.46 1rtyC1 ASN 168 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1rtyC1 ALA 169 H 0.01 0.45 -0.26 -0.55 8.40 8.06 1rtyC1 ALA 169 HA 0.01 0.02 0.60 -0.75 4.34 4.22 1rtyC1 ALA 169 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 1rtyC1 ARG 170 H 0.07 0.49 -0.03 -0.55 8.46 8.44 1rtyC1 ARG 170 HA -0.02 0.06 0.43 -0.75 4.34 4.06 1rtyC1 ARG 170 HB2 0.10 0.04 0.12 -0.04 1.90 2.13 1rtyC1 ARG 170 HB3 -0.22 -0.03 0.13 -0.04 1.80 1.64 1rtyC1 ARG 170 HG2 -0.05 -0.06 0.10 -0.04 1.67 1.62 1rtyC1 ARG 170 HG3 0.04 0.40 0.25 -0.04 1.67 2.31 1rtyC1 ARG 170 HD2 -0.09 -0.06 0.03 -0.04 3.22 3.07 1rtyC1 ARG 170 HD3 -0.34 0.04 0.10 -0.04 3.22 2.98 1rtyC1 SER 171 H 0.10 0.09 -0.68 -0.55 8.46 7.42 1rtyC1 SER 171 HA 0.08 0.17 0.72 -0.75 4.49 4.70 1rtyC1 SER 171 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 1rtyC1 SER 171 HB3 0.07 -0.04 0.09 -0.04 3.93 4.01 1rtyC1 GLY 172 H 0.03 0.32 -0.36 -0.55 8.43 7.87 1rtyC1 GLY 172 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1rtyC1 GLY 172 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 1rtyC1 ILE 173 H 0.02 0.45 0.07 -0.55 8.25 8.24 1rtyC1 ILE 173 HA 0.01 0.20 0.87 -0.75 4.18 4.50 1rtyC1 ILE 173 HB 0.01 -0.13 0.07 -0.04 1.89 1.79 1rtyC1 ILE 173 HG12 0.02 0.05 -0.30 -0.04 1.49 1.22 1rtyC1 ILE 173 HG13 0.01 -0.17 -0.05 -0.04 1.21 0.96 1rtyC1 ILE 173 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 1rtyC1 ILE 173 HD13 0.01 0.05 -0.08 -0.04 0.88 0.82 1rtyC1 GLY 174 H 0.00 0.19 0.02 -0.55 8.43 8.09 1rtyC1 GLY 174 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.76 1rtyC1 GLY 174 HA3 -0.00 0.17 0.44 -0.51 4.01 4.10 1rtyC1 ASP 175 H -0.01 0.06 0.08 -0.55 8.40 7.97 1rtyC1 ASP 175 HA -0.02 0.02 0.31 -0.75 4.63 4.18 1rtyC1 ASP 175 HB2 -0.00 0.01 -0.09 -0.04 2.71 2.59 1rtyC1 ASP 175 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 1rtyC1 VAL 176 H -0.04 0.16 0.02 -0.55 8.24 7.83 1rtyC1 VAL 176 HA 0.00 0.13 0.51 -0.75 4.13 4.02 1rtyC1 VAL 176 HB -0.03 0.07 -0.06 -0.04 2.12 2.06 1rtyC1 VAL 176 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 1rtyC1 VAL 176 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.71 1rtyC1 GLU 177 H 0.03 0.19 0.16 -0.55 8.60 8.44 1rtyC1 GLU 177 HA 0.10 0.20 1.00 -0.75 4.29 4.84 1rtyC1 GLU 177 HB2 0.04 0.00 0.02 -0.04 2.09 2.10 1rtyC1 GLU 177 HB3 0.07 -0.00 -0.18 -0.04 1.99 1.83 1rtyC1 GLU 177 HG2 0.07 0.02 -0.22 -0.04 2.34 2.17 1rtyC1 GLU 177 HG3 0.04 0.07 -0.36 -0.04 2.34 2.05 1rtyC1 TYR 178 H 0.26 1.00 0.23 -0.55 8.29 9.24 1rtyC1 TYR 178 HA 0.05 0.04 0.46 -0.75 4.56 4.35 1rtyC1 TYR 178 HB2 0.09 0.01 -0.11 -0.04 3.06 3.02 1rtyC1 TYR 178 HB3 0.19 -0.01 0.20 -0.04 2.98 3.32 1rtyC1 TYR 178 HD2 0.09 0.01 0.00 -0.04 7.15 7.21 1rtyC1 TYR 178 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 1rtyC1 GLU 179 H -0.11 0.41 0.05 -0.55 8.60 8.40 1rtyC1 GLU 179 HA -0.15 0.09 0.71 -0.75 4.29 4.19 1rtyC1 GLU 179 HB2 0.00 0.08 -0.29 -0.04 2.09 1.84 1rtyC1 GLU 179 HB3 -0.01 0.07 0.06 -0.04 1.99 2.06 1rtyC1 GLU 179 HG2 0.01 0.08 -0.04 -0.04 2.34 2.36 1rtyC1 GLU 179 HG3 0.00 -0.31 -0.13 -0.04 2.34 1.86 1rtyC1 ARG 180 H -0.28 0.20 0.06 -0.55 8.46 7.89 1rtyC1 ARG 180 HA -0.12 0.13 0.41 -0.75 4.34 4.00 1rtyC1 ARG 180 HB2 -0.09 0.00 0.05 -0.04 1.90 1.83 1rtyC1 ARG 180 HB3 -0.09 0.06 0.06 -0.04 1.80 1.79 1rtyC1 ARG 180 HG2 -0.38 -0.06 0.09 -0.04 1.67 1.28 1rtyC1 ARG 180 HG3 -0.13 0.05 0.04 -0.04 1.67 1.59 1rtyC1 ARG 180 HD2 -0.29 -0.01 -0.03 -0.04 3.22 2.85 1rtyC1 ARG 180 HD3 -0.16 0.04 -0.01 -0.04 3.22 3.04 1rtyC1 SER 181 H -0.05 0.11 -0.06 -0.55 8.46 7.91 1rtyC1 SER 181 HA -0.03 0.08 0.40 -0.75 4.49 4.18 1rtyC1 SER 181 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 1rtyC1 SER 181 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1rtyC1 ALA 182 H 0.03 0.19 -0.55 -0.55 8.40 7.53 1rtyC1 ALA 182 HA 0.38 0.09 0.49 -0.75 4.34 4.54 1rtyC1 ALA 182 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 1rtyC1 ILE 183 H -0.00 0.49 -0.36 -0.55 8.25 7.83 1rtyC1 ILE 183 HA 0.02 0.12 0.56 -0.75 4.18 4.13 1rtyC1 ILE 183 HB -0.04 0.07 0.17 -0.04 1.89 2.04 1rtyC1 ILE 183 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.44 1rtyC1 ILE 183 HG13 -0.03 0.07 0.12 -0.04 1.21 1.33 1rtyC1 ILE 183 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1rtyC1 ILE 183 HD13 -0.04 -0.03 0.04 -0.04 0.88 0.81 1rtyC1 VAL 184 H -0.13 0.18 -0.02 -0.55 8.24 7.72 1rtyC1 VAL 184 HA -0.12 0.06 0.36 -0.75 4.13 3.68 1rtyC1 VAL 184 HB -0.30 0.01 0.03 -0.04 2.12 1.82 1rtyC1 VAL 184 HG13 -0.14 -0.01 0.06 -0.04 0.97 0.84 1rtyC1 VAL 184 HG23 -0.62 0.03 0.02 -0.04 0.95 0.34 1rtyC1 PHE 185 H -0.12 0.10 -0.70 -0.55 8.34 7.07 1rtyC1 PHE 185 HA -0.01 0.05 0.42 -0.75 4.62 4.33 1rtyC1 PHE 185 HB2 -0.01 0.20 -0.01 -0.04 3.15 3.29 1rtyC1 PHE 185 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.05 1rtyC1 PHE 185 HD2 -0.01 0.00 0.03 -0.04 7.28 7.26 1rtyC1 PHE 185 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.26 1rtyC1 PHE 185 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1rtyC1 ARG 186 H 0.03 0.58 -0.38 -0.55 8.46 8.14 1rtyC1 ARG 186 HA 0.05 -0.01 0.59 -0.75 4.34 4.22 1rtyC1 ARG 186 HB2 0.01 0.30 0.19 -0.04 1.90 2.36 1rtyC1 ARG 186 HB3 0.01 0.01 -0.05 -0.04 1.80 1.74 1rtyC1 ARG 186 HG2 0.03 -0.06 0.08 -0.04 1.67 1.67 1rtyC1 ARG 186 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 1rtyC1 ARG 186 HD2 0.01 -0.03 0.05 -0.04 3.22 3.22 1rtyC1 ARG 186 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1rtyC1 ASP 187 H 0.03 0.07 0.17 -0.55 8.40 8.12 1rtyC1 ASP 187 HA 0.02 0.05 0.39 -0.75 4.63 4.33 1rtyC1 ASP 187 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 1rtyC1 ASP 187 HB3 0.01 -0.12 0.07 -0.04 2.70 2.61 1rtyC1 ARG 188 H 0.00 0.14 0.11 -0.55 8.46 8.15 1rtyC1 ARG 188 HA -0.00 0.18 0.83 -0.75 4.34 4.59 1rtyC1 ARG 188 HB2 -0.01 0.08 0.06 -0.04 1.90 2.00 1rtyC1 ARG 188 HB3 -0.01 -0.02 0.19 -0.04 1.80 1.92 1rtyC1 ARG 188 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 1rtyC1 ARG 188 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 1rtyC1 ARG 188 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.06 1rtyC1 ARG 188 HD3 -0.01 0.31 -0.26 -0.04 3.22 3.22 1rtyC1 ASN 189 H 0.00 0.10 -0.12 -0.55 8.53 7.97 1rtyC1 ASN 189 HA 0.00 0.07 0.35 -0.75 4.76 4.43 1rtyC1 ASN 189 HB2 0.00 -0.02 0.11 -0.04 2.88 2.94 1rtyC1 ASN 189 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 1rtyC1 ASN 189 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1rtyC1 ASN 189 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1rtyC1 SER 190 H -0.00 -0.00 -0.28 -0.55 8.46 7.63 1rtyC1 SER 190 HA -0.00 0.17 0.14 -0.75 4.49 4.04 1rtyC1 SER 190 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 1rtyC1 SER 190 HB3 -0.00 0.27 -0.07 -0.04 3.93 4.09