============================================================================= 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 13 1.000 -6.276 11.763 -0.097 -99.200 -91.000 PHE 14 1.000 1.939 5.714 0.431 -99.200 -91.000 HIS 21 0.900 9.005 9.460 -9.343 -99.200 -91.000 PHE 27 1.000 5.851 0.934 2.764 -99.200 -91.000 PHE 37 1.000 5.425 1.443 14.553 -99.200 -91.000 TYR 83 0.840 12.909 -8.673 -9.565 -99.200 -91.000 PHE 87 1.000 1.179 -5.893 -12.248 -99.200 -91.000 PHE 88 1.000 4.397 2.222 -8.003 -99.200 -91.000 PHE 98 1.000 -0.577 -4.439 -3.114 -99.200 -91.000 TYR 102 0.840 3.377 -2.990 -0.268 -99.200 -91.000 PHE 103 1.000 2.998 4.192 6.394 -99.200 -91.000 TYR 105 0.840 -4.003 -4.272 4.774 -99.200 -91.000 HIS 106 0.900 4.312 0.617 7.756 -99.200 -91.000 PHE 107 1.000 4.990 -2.322 11.290 -99.200 -91.000 PHE 109 1.000 -4.715 4.734 12.555 -99.200 -91.000 TYR 123 0.840 -1.437 -5.635 0.180 -99.200 -91.000 TYR 133 0.840 13.272 -10.227 -6.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tm9A16 MET 1 HA 0.01 0.00 0.12 -0.75 4.52 3.90 1tm9A16 MET 1 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.02 1tm9A16 MET 1 HB3 -0.01 -0.13 -0.02 -0.04 2.03 1.84 1tm9A16 MET 1 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.56 1tm9A16 MET 1 HG3 0.00 0.04 0.05 -0.04 2.56 2.61 1tm9A16 MET 1 HE3 0.01 0.02 0.03 -0.04 2.10 2.12 1tm9A16 GLU 2 H -0.01 0.15 -0.03 -0.55 8.60 8.17 1tm9A16 GLU 2 HA -0.02 0.10 0.70 -0.75 4.29 4.32 1tm9A16 GLU 2 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1tm9A16 GLU 2 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 1tm9A16 GLU 2 HG2 -0.02 -0.00 0.06 -0.04 2.34 2.33 1tm9A16 GLU 2 HG3 -0.00 0.17 -0.48 -0.04 2.34 1.99 1tm9A16 GLN 3 H -0.03 0.10 -0.04 -0.55 8.47 7.95 1tm9A16 GLN 3 HA -0.02 0.21 0.71 -0.75 4.36 4.50 1tm9A16 GLN 3 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 1tm9A16 GLN 3 HB3 -0.03 -0.20 0.09 -0.04 2.02 1.84 1tm9A16 GLN 3 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1tm9A16 GLN 3 HG3 -0.02 0.14 -0.13 -0.04 2.39 2.33 1tm9A16 GLN 3 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.86 1tm9A16 GLN 3 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1tm9A16 ASN 4 H -0.03 -0.10 0.05 -0.55 8.53 7.90 1tm9A16 ASN 4 HA -0.03 0.05 0.33 -0.75 4.76 4.37 1tm9A16 ASN 4 HB2 -0.02 0.01 -0.36 -0.04 2.88 2.48 1tm9A16 ASN 4 HB3 -0.01 -0.04 -0.06 -0.04 2.79 2.64 1tm9A16 ASN 4 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.94 1tm9A16 ASN 4 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1tm9A16 ASN 5 H -0.03 0.21 0.13 -0.55 8.53 8.29 1tm9A16 ASN 5 HA -0.02 0.13 0.33 -0.75 4.76 4.45 1tm9A16 ASN 5 HB2 -0.01 0.06 -0.36 -0.04 2.88 2.54 1tm9A16 ASN 5 HB3 -0.01 -0.00 0.39 -0.04 2.79 3.13 1tm9A16 ASN 5 HD21 -0.00 0.04 0.06 -0.04 7.03 7.09 1tm9A16 ASN 5 HD22 -0.00 0.06 0.05 -0.04 7.74 7.81 1tm9A16 ILE 6 H -0.01 0.20 0.17 -0.55 8.25 8.06 1tm9A16 ILE 6 HA -0.00 0.10 0.35 -0.75 4.18 3.87 1tm9A16 ILE 6 HB 0.00 -0.02 0.20 -0.04 1.89 2.02 1tm9A16 ILE 6 HG12 0.01 -0.04 0.13 -0.04 1.49 1.55 1tm9A16 ILE 6 HG13 0.01 0.05 0.07 -0.04 1.21 1.31 1tm9A16 ILE 6 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1tm9A16 ILE 6 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 1tm9A16 LYS 7 H -0.02 0.17 -0.10 -0.55 8.42 7.92 1tm9A16 LYS 7 HA -0.03 0.09 0.34 -0.75 4.32 3.96 1tm9A16 LYS 7 HB2 -0.02 0.09 0.09 -0.04 1.87 1.99 1tm9A16 LYS 7 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1tm9A16 LYS 7 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 1tm9A16 LYS 7 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1tm9A16 LYS 7 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1tm9A16 LYS 7 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1tm9A16 LYS 7 HE2 -0.03 0.11 0.05 -0.04 2.99 3.08 1tm9A16 LYS 7 HE3 -0.03 -0.08 -0.07 -0.04 2.99 2.77 1tm9A16 GLU 8 H -0.05 0.02 -0.51 -0.55 8.60 7.51 1tm9A16 GLU 8 HA -0.07 -0.05 0.33 -0.75 4.29 3.74 1tm9A16 GLU 8 HB2 -0.04 -0.07 -0.00 -0.04 2.09 1.93 1tm9A16 GLU 8 HB3 -0.05 0.11 0.05 -0.04 1.99 2.05 1tm9A16 GLU 8 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 1tm9A16 GLU 8 HG3 -0.09 0.10 -0.40 -0.04 2.34 1.91 1tm9A16 GLN 9 H -0.12 0.62 -0.20 -0.55 8.47 8.22 1tm9A16 GLN 9 HA -0.38 -0.00 0.41 -0.75 4.36 3.63 1tm9A16 GLN 9 HB2 -0.09 0.09 0.13 -0.04 2.15 2.24 1tm9A16 GLN 9 HB3 -0.19 -0.02 -0.02 -0.04 2.02 1.75 1tm9A16 GLN 9 HG2 -0.09 -0.04 -0.05 -0.04 2.40 2.17 1tm9A16 GLN 9 HG3 -0.03 -0.10 -0.15 -0.04 2.39 2.07 1tm9A16 GLN 9 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1tm9A16 GLN 9 HE22 0.06 0.02 -0.03 -0.04 7.69 7.71 1tm9A16 LEU 10 H -0.19 0.60 -0.01 -0.55 8.37 8.22 1tm9A16 LEU 10 HA -0.07 -0.03 0.38 -0.75 4.35 3.88 1tm9A16 LEU 10 HB2 -0.05 0.07 0.16 -0.04 1.64 1.78 1tm9A16 LEU 10 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 1tm9A16 LEU 10 HG -0.02 -0.02 -0.46 -0.04 1.64 1.10 1tm9A16 LEU 10 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1tm9A16 LEU 10 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1tm9A16 ILE 11 H -0.15 0.51 -0.09 -0.55 8.25 7.97 1tm9A16 ILE 11 HA -0.02 -0.01 0.34 -0.75 4.18 3.74 1tm9A16 ILE 11 HB -0.09 0.07 0.17 -0.04 1.89 2.00 1tm9A16 ILE 11 HG12 -0.01 0.15 -0.14 -0.04 1.49 1.45 1tm9A16 ILE 11 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.10 1tm9A16 ILE 11 HG23 -0.02 0.08 -0.08 -0.04 0.93 0.86 1tm9A16 ILE 11 HD13 -0.05 -0.06 -0.14 -0.04 0.88 0.59 1tm9A16 SER 12 H -0.23 0.36 -0.07 -0.55 8.46 7.96 1tm9A16 SER 12 HA -0.04 -0.02 0.29 -0.75 4.49 3.97 1tm9A16 SER 12 HB2 -0.49 0.14 0.07 -0.04 3.95 3.63 1tm9A16 SER 12 HB3 -0.03 -0.08 0.05 -0.04 3.93 3.83 1tm9A16 PHE 13 H -0.40 0.37 -0.55 -0.55 8.34 7.21 1tm9A16 PHE 13 HA 0.02 -0.04 0.54 -0.75 4.62 4.39 1tm9A16 PHE 13 HB2 0.06 0.18 0.16 -0.04 3.15 3.51 1tm9A16 PHE 13 HB3 0.04 -0.15 0.05 -0.04 3.06 2.96 1tm9A16 PHE 13 HD2 0.01 -0.07 -0.13 -0.04 7.28 7.04 1tm9A16 PHE 13 HE2 -0.00 -0.08 -0.10 -0.04 7.38 7.16 1tm9A16 PHE 13 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.14 1tm9A16 PHE 14 H 0.13 0.10 0.08 -0.55 8.34 8.10 1tm9A16 PHE 14 HA -0.06 -0.06 0.40 -0.75 4.62 4.15 1tm9A16 PHE 14 HB2 0.04 -0.05 -0.44 -0.04 3.15 2.65 1tm9A16 PHE 14 HB3 0.04 0.26 0.38 -0.04 3.06 3.69 1tm9A16 PHE 14 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 1tm9A16 PHE 14 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.16 1tm9A16 PHE 14 HZ -0.51 -0.03 -0.06 -0.04 7.32 6.68 1tm9A16 ASN 15 H 0.21 0.98 -0.58 -0.55 8.53 8.59 1tm9A16 ASN 15 HA 0.17 -0.02 0.37 -0.75 4.76 4.53 1tm9A16 ASN 15 HB2 0.10 0.21 0.11 -0.04 2.88 3.26 1tm9A16 ASN 15 HB3 0.06 0.01 -0.18 -0.04 2.79 2.64 1tm9A16 ASN 15 HD21 0.05 0.04 -0.07 -0.04 7.03 7.01 1tm9A16 ASN 15 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.70 1tm9A16 GLN 16 H 0.09 0.30 -0.30 -0.55 8.47 8.01 1tm9A16 GLN 16 HA 0.02 0.16 0.58 -0.75 4.36 4.37 1tm9A16 GLN 16 HB2 0.07 0.12 0.14 -0.04 2.15 2.44 1tm9A16 GLN 16 HB3 0.03 -0.09 0.15 -0.04 2.02 2.07 1tm9A16 GLN 16 HG2 0.03 -0.03 -0.11 -0.04 2.40 2.25 1tm9A16 GLN 16 HG3 0.04 0.03 0.14 -0.04 2.39 2.56 1tm9A16 GLN 16 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1tm9A16 GLN 16 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 1tm9A16 ALA 17 H -0.00 0.21 -0.91 -0.55 8.40 7.15 1tm9A16 ALA 17 HA -0.06 0.12 0.84 -0.75 4.34 4.47 1tm9A16 ALA 17 HB3 -0.21 -0.04 0.12 -0.04 1.41 1.24 1tm9A16 CYS 18 H -0.14 0.22 0.16 -0.55 8.50 8.20 1tm9A16 CYS 18 HA -0.07 -0.01 0.29 -0.75 4.58 4.02 1tm9A16 CYS 18 HB2 -0.01 -0.14 0.05 -0.04 2.97 2.83 1tm9A16 CYS 18 HB3 -0.08 -0.10 0.09 -0.04 2.97 2.84 1tm9A16 SER 19 H -0.03 -0.09 0.08 -0.55 8.46 7.87 1tm9A16 SER 19 HA -0.06 0.35 0.98 -0.75 4.49 5.01 1tm9A16 SER 19 HB2 -0.03 -0.04 0.13 -0.04 3.95 3.97 1tm9A16 SER 19 HB3 -0.04 -0.11 0.14 -0.04 3.93 3.88 1tm9A16 THR 20 H -0.04 0.06 0.15 -0.55 8.28 7.89 1tm9A16 THR 20 HA -0.11 0.13 0.37 -0.75 4.39 4.02 1tm9A16 THR 20 HB -0.00 -0.08 0.16 -0.04 4.32 4.36 1tm9A16 THR 20 HG23 -0.01 0.05 0.09 -0.04 1.22 1.31 1tm9A16 HIS 21 H 0.03 0.12 0.21 -0.55 8.41 8.22 1tm9A16 HIS 21 HA -0.04 0.32 0.70 -0.75 4.63 4.85 1tm9A16 HIS 21 HB2 -0.04 -0.04 0.13 -0.04 3.26 3.27 1tm9A16 HIS 21 HB3 -0.09 0.02 0.05 -0.04 3.20 3.14 1tm9A16 HIS 21 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.90 1tm9A16 HIS 21 HE1 0.01 0.06 -0.01 -0.04 7.75 7.76 1tm9A16 GLN 22 H 0.04 0.08 0.02 -0.55 8.47 8.06 1tm9A16 GLN 22 HA -0.01 0.15 0.55 -0.75 4.36 4.30 1tm9A16 GLN 22 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1tm9A16 GLN 22 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1tm9A16 GLN 22 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 1tm9A16 GLN 22 HG3 0.02 0.01 0.00 -0.04 2.39 2.39 1tm9A16 GLN 22 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1tm9A16 GLN 22 HE22 0.03 0.07 -0.02 -0.04 7.69 7.73 1tm9A16 GLU 23 H 0.02 0.17 -0.85 -0.55 8.60 7.38 1tm9A16 GLU 23 HA 0.06 0.04 0.22 -0.75 4.29 3.86 1tm9A16 GLU 23 HB2 0.05 -0.03 -0.02 -0.04 2.09 2.04 1tm9A16 GLU 23 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.87 1tm9A16 GLU 23 HG2 0.02 0.39 -0.10 -0.04 2.34 2.61 1tm9A16 GLU 23 HG3 0.03 -0.15 -0.24 -0.04 2.34 1.94 1tm9A16 ARG 24 H 0.05 0.25 -0.57 -0.55 8.46 7.64 1tm9A16 ARG 24 HA 0.24 0.07 0.47 -0.75 4.34 4.37 1tm9A16 ARG 24 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 1tm9A16 ARG 24 HB3 0.25 0.02 -0.01 -0.04 1.80 2.02 1tm9A16 ARG 24 HG2 0.33 0.06 0.01 -0.04 1.67 2.03 1tm9A16 ARG 24 HG3 0.20 -0.05 -0.04 -0.04 1.67 1.74 1tm9A16 ARG 24 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1tm9A16 ARG 24 HD3 -0.44 0.03 0.04 -0.04 3.22 2.81 1tm9A16 LEU 25 H 0.05 0.12 0.02 -0.55 8.37 8.01 1tm9A16 LEU 25 HA 0.09 0.01 0.30 -0.75 4.35 4.01 1tm9A16 LEU 25 HB2 0.04 0.04 0.10 -0.04 1.64 1.77 1tm9A16 LEU 25 HB3 0.05 0.03 0.05 -0.04 1.64 1.73 1tm9A16 LEU 25 HG 0.00 0.01 0.08 -0.04 1.64 1.69 1tm9A16 LEU 25 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.94 1tm9A16 LEU 25 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 1tm9A16 ASP 26 H 0.09 0.46 -0.79 -0.55 8.40 7.61 1tm9A16 ASP 26 HA 0.03 0.11 0.57 -0.75 4.63 4.59 1tm9A16 ASP 26 HB2 0.06 0.02 -0.13 -0.04 2.71 2.62 1tm9A16 ASP 26 HB3 0.08 0.03 -0.06 -0.04 2.70 2.70 1tm9A16 PHE 27 H 0.23 0.49 0.14 -0.55 8.34 8.64 1tm9A16 PHE 27 HA 0.03 -0.08 0.46 -0.75 4.62 4.28 1tm9A16 PHE 27 HB2 0.09 -0.07 0.18 -0.04 3.15 3.30 1tm9A16 PHE 27 HB3 0.05 0.06 0.47 -0.04 3.06 3.59 1tm9A16 PHE 27 HD2 -0.05 -0.05 0.01 -0.04 7.28 7.15 1tm9A16 PHE 27 HE2 -0.62 0.01 -0.08 -0.04 7.38 6.65 1tm9A16 PHE 27 HZ 0.11 -0.00 -0.30 -0.04 7.32 7.09 1tm9A16 ILE 28 H 0.10 0.44 0.05 -0.55 8.25 8.28 1tm9A16 ILE 28 HA -0.83 -0.03 0.28 -0.75 4.18 2.85 1tm9A16 ILE 28 HB -0.11 0.05 0.12 -0.04 1.89 1.91 1tm9A16 ILE 28 HG12 0.02 0.12 -0.11 -0.04 1.49 1.48 1tm9A16 ILE 28 HG13 -0.02 0.18 -0.08 -0.04 1.21 1.24 1tm9A16 ILE 28 HG23 -0.41 -0.03 0.02 -0.04 0.93 0.48 1tm9A16 ILE 28 HD13 0.11 -0.07 -0.12 -0.04 0.88 0.76 1tm9A16 CYS 29 H -0.10 0.08 -1.13 -0.55 8.50 6.80 1tm9A16 CYS 29 HA -0.08 0.10 0.54 -0.75 4.58 4.39 1tm9A16 CYS 29 HB2 -0.03 0.08 0.15 -0.04 2.97 3.13 1tm9A16 CYS 29 HB3 -0.02 -0.01 0.21 -0.04 2.97 3.10 1tm9A16 SER 30 H -0.03 0.63 0.28 -0.55 8.46 8.80 1tm9A16 SER 30 HA 0.00 0.33 0.26 -0.75 4.49 4.33 1tm9A16 SER 30 HB2 0.04 0.09 0.17 -0.04 3.95 4.21 1tm9A16 SER 30 HB3 0.05 -0.10 -0.03 -0.04 3.93 3.81 1tm9A16 THR 31 H -0.26 0.82 -0.69 -0.55 8.28 7.60 1tm9A16 THR 31 HA 0.06 -0.09 0.27 -0.75 4.39 3.87 1tm9A16 THR 31 HB -0.30 0.23 -0.06 -0.04 4.32 4.16 1tm9A16 THR 31 HG23 -0.17 -0.04 -0.07 -0.04 1.22 0.91 1tm9A16 ARG 32 H -0.05 0.93 -0.13 -0.55 8.46 8.66 1tm9A16 ARG 32 HA 0.11 0.14 0.93 -0.75 4.34 4.77 1tm9A16 ARG 32 HB2 -0.01 0.01 0.03 -0.04 1.90 1.88 1tm9A16 ARG 32 HB3 0.00 -0.01 0.16 -0.04 1.80 1.90 1tm9A16 ARG 32 HG2 0.03 -0.06 0.05 -0.04 1.67 1.65 1tm9A16 ARG 32 HG3 0.06 -0.02 0.10 -0.04 1.67 1.77 1tm9A16 ARG 32 HD2 0.09 0.09 -0.14 -0.04 3.22 3.22 1tm9A16 ARG 32 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 1tm9A16 GLU 33 H 0.03 0.64 -0.49 -0.55 8.60 8.23 1tm9A16 GLU 33 HA 0.01 0.01 0.36 -0.75 4.29 3.91 1tm9A16 GLU 33 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.06 1tm9A16 GLU 33 HB3 -0.00 0.18 -0.03 -0.04 1.99 2.10 1tm9A16 GLU 33 HG2 -0.02 0.02 -0.39 -0.04 2.34 1.90 1tm9A16 GLU 33 HG3 -0.01 0.03 -0.84 -0.04 2.34 1.48 1tm9A16 SER 34 H 0.02 0.10 -0.11 -0.55 8.46 7.92 1tm9A16 SER 34 HA 0.01 0.14 0.68 -0.75 4.49 4.57 1tm9A16 SER 34 HB2 0.04 0.06 -0.06 -0.04 3.95 3.96 1tm9A16 SER 34 HB3 0.05 0.05 0.08 -0.04 3.93 4.07 1tm9A16 ASP 35 H -0.01 0.19 0.07 -0.55 8.40 8.10 1tm9A16 ASP 35 HA -0.05 0.12 0.49 -0.75 4.63 4.43 1tm9A16 ASP 35 HB2 -0.03 -0.03 -0.30 -0.04 2.71 2.31 1tm9A16 ASP 35 HB3 -0.06 -0.05 -0.06 -0.04 2.70 2.49 1tm9A16 THR 36 H -0.07 0.14 0.16 -0.55 8.28 7.96 1tm9A16 THR 36 HA -0.53 0.29 0.77 -0.75 4.39 4.17 1tm9A16 THR 36 HB -0.19 0.10 -0.19 -0.04 4.32 3.99 1tm9A16 THR 36 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.95 1tm9A16 PHE 37 H -0.64 0.17 0.19 -0.55 8.34 7.52 1tm9A16 PHE 37 HA 0.17 0.22 0.64 -0.75 4.62 4.90 1tm9A16 PHE 37 HB2 0.05 -0.05 0.12 -0.04 3.15 3.23 1tm9A16 PHE 37 HB3 0.10 0.14 0.08 -0.04 3.06 3.34 1tm9A16 PHE 37 HD2 -0.17 0.01 0.00 -0.04 7.28 7.08 1tm9A16 PHE 37 HE2 -0.78 0.03 0.02 -0.04 7.38 6.61 1tm9A16 PHE 37 HZ -0.37 0.01 0.03 -0.04 7.32 6.95 1tm9A16 SER 38 H 0.12 0.07 0.07 -0.55 8.46 8.17 1tm9A16 SER 38 HA 0.18 0.12 0.44 -0.75 4.49 4.49 1tm9A16 SER 38 HB2 0.12 0.00 0.11 -0.04 3.95 4.13 1tm9A16 SER 38 HB3 0.06 -0.02 0.05 -0.04 3.93 3.98 1tm9A16 SER 39 H 0.08 -0.12 -1.04 -0.55 8.46 6.84 1tm9A16 SER 39 HA 0.05 0.18 0.65 -0.75 4.49 4.61 1tm9A16 SER 39 HB2 0.00 -0.20 -0.02 -0.04 3.95 3.69 1tm9A16 SER 39 HB3 0.03 0.05 -0.12 -0.04 3.93 3.85 1tm9A16 VAL 40 H 0.18 0.09 -0.19 -0.55 8.24 7.77 1tm9A16 VAL 40 HA 0.14 -0.05 0.25 -0.75 4.13 3.71 1tm9A16 VAL 40 HB 0.37 0.26 0.05 -0.04 2.12 2.76 1tm9A16 VAL 40 HG13 0.39 -0.06 -0.12 -0.04 0.97 1.14 1tm9A16 VAL 40 HG23 0.26 -0.01 0.01 -0.04 0.95 1.16 1tm9A16 ASP 41 H 0.14 0.02 0.09 -0.55 8.40 8.11 1tm9A16 ASP 41 HA 0.06 0.09 0.33 -0.75 4.63 4.35 1tm9A16 ASP 41 HB2 0.08 0.02 0.12 -0.04 2.71 2.90 1tm9A16 ASP 41 HB3 0.13 -0.11 0.19 -0.04 2.70 2.87 1tm9A16 VAL 42 H 0.06 -0.03 -0.06 -0.55 8.24 7.67 1tm9A16 VAL 42 HA -0.15 0.03 0.32 -0.75 4.13 3.57 1tm9A16 VAL 42 HB -0.30 -0.08 0.08 -0.04 2.12 1.79 1tm9A16 VAL 42 HG13 -0.45 -0.01 -0.13 -0.04 0.97 0.34 1tm9A16 VAL 42 HG23 -0.86 0.01 0.02 -0.04 0.95 0.08 1tm9A16 PRO 43 HA 0.00 0.25 0.53 -0.51 4.44 4.72 1tm9A16 PRO 43 HB2 -0.04 -0.17 0.05 -0.04 2.28 2.08 1tm9A16 PRO 43 HB3 -0.02 0.12 0.14 -0.04 2.02 2.22 1tm9A16 PRO 43 HG2 -0.09 -0.05 0.07 -0.04 2.03 1.92 1tm9A16 PRO 43 HG3 -0.05 0.14 0.05 -0.04 2.03 2.12 1tm9A16 PRO 43 HD2 -0.20 -0.07 0.08 -0.04 3.68 3.44 1tm9A16 PRO 43 HD3 -0.10 0.19 0.06 -0.04 3.65 3.76 1tm9A16 LEU 44 H 0.04 0.21 0.18 -0.55 8.37 8.26 1tm9A16 LEU 44 HA 0.01 0.11 0.54 -0.75 4.35 4.26 1tm9A16 LEU 44 HB2 0.10 0.01 0.03 -0.04 1.64 1.74 1tm9A16 LEU 44 HB3 0.16 0.02 0.02 -0.04 1.64 1.80 1tm9A16 LEU 44 HG 0.16 0.05 0.07 -0.04 1.64 1.88 1tm9A16 LEU 44 HD13 0.23 -0.03 -0.16 -0.04 0.93 0.92 1tm9A16 LEU 44 HD23 0.42 0.09 -0.22 -0.04 0.89 1.15 1tm9A16 GLU 45 H -0.00 0.08 -0.02 -0.55 8.60 8.12 1tm9A16 GLU 45 HA -0.00 0.06 0.31 -0.75 4.29 3.91 1tm9A16 GLU 45 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1tm9A16 GLU 45 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 1tm9A16 GLU 45 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1tm9A16 GLU 45 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1tm9A16 PRO 46 HA -0.07 0.14 0.53 -0.51 4.44 4.53 1tm9A16 PRO 46 HB2 -0.10 -0.05 -0.06 -0.04 2.28 2.03 1tm9A16 PRO 46 HB3 -0.05 0.12 0.02 -0.04 2.02 2.07 1tm9A16 PRO 46 HG2 -0.16 0.11 0.05 -0.04 2.03 1.98 1tm9A16 PRO 46 HG3 -0.08 0.16 0.05 -0.04 2.03 2.12 1tm9A16 PRO 46 HD2 -0.09 0.06 -0.80 -0.04 3.68 2.81 1tm9A16 PRO 46 HD3 -0.05 0.10 0.01 -0.04 3.65 3.67 1tm9A16 ILE 47 H -0.18 0.44 -0.14 -0.55 8.25 7.82 1tm9A16 ILE 47 HA -0.20 -0.04 0.39 -0.75 4.18 3.57 1tm9A16 ILE 47 HB -0.18 0.04 0.17 -0.04 1.89 1.88 1tm9A16 ILE 47 HG12 -0.49 0.07 0.10 -0.04 1.49 1.13 1tm9A16 ILE 47 HG13 -0.98 0.07 -0.15 -0.04 1.21 0.10 1tm9A16 ILE 47 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.58 1tm9A16 ILE 47 HD13 -0.99 -0.05 0.01 -0.04 0.88 -0.19 1tm9A16 LYS 48 H -0.05 0.93 -0.42 -0.55 8.42 8.32 1tm9A16 LYS 48 HA -0.05 -0.02 0.40 -0.75 4.32 3.90 1tm9A16 LYS 48 HB2 -0.01 0.28 0.08 -0.04 1.87 2.18 1tm9A16 LYS 48 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 1tm9A16 LYS 48 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1tm9A16 LYS 48 HG3 0.08 -0.05 0.01 -0.04 1.46 1.47 1tm9A16 LYS 48 HD2 0.10 0.03 -0.02 -0.04 1.69 1.76 1tm9A16 LYS 48 HD3 0.07 -0.07 -0.24 -0.04 1.68 1.40 1tm9A16 LYS 48 HE2 0.15 -0.06 -0.05 -0.04 2.99 2.98 1tm9A16 LYS 48 HE3 0.15 0.01 -0.04 -0.04 2.99 3.06 1tm9A16 ASN 49 H -0.11 0.67 -0.44 -0.55 8.53 8.10 1tm9A16 ASN 49 HA -0.15 0.09 0.64 -0.75 4.76 4.59 1tm9A16 ASN 49 HB2 -0.10 0.04 0.20 -0.04 2.88 2.97 1tm9A16 ASN 49 HB3 -0.18 0.00 0.04 -0.04 2.79 2.61 1tm9A16 ASN 49 HD21 -0.14 -0.03 0.04 -0.04 7.03 6.87 1tm9A16 ASN 49 HD22 -0.27 -0.03 0.17 -0.04 7.74 7.56 1tm9A16 ILE 50 H -0.17 0.32 -0.08 -0.55 8.25 7.77 1tm9A16 ILE 50 HA -0.46 0.13 0.70 -0.75 4.18 3.80 1tm9A16 ILE 50 HB 0.02 0.01 0.08 -0.04 1.89 1.95 1tm9A16 ILE 50 HG12 -0.05 0.22 0.15 -0.04 1.49 1.77 1tm9A16 ILE 50 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.79 1tm9A16 ILE 50 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1tm9A16 ILE 50 HD13 0.19 -0.02 -0.04 -0.04 0.88 0.97 1tm9A16 ILE 51 H -0.15 0.60 -0.05 -0.55 8.25 8.10 1tm9A16 ILE 51 HA -0.11 -0.01 0.38 -0.75 4.18 3.68 1tm9A16 ILE 51 HB -0.24 0.11 0.12 -0.04 1.89 1.83 1tm9A16 ILE 51 HG12 0.08 -0.12 0.01 -0.04 1.49 1.43 1tm9A16 ILE 51 HG13 0.05 -0.01 -0.00 -0.04 1.21 1.21 1tm9A16 ILE 51 HG23 -1.15 -0.00 -0.14 -0.04 0.93 -0.41 1tm9A16 ILE 51 HD13 0.23 0.00 -0.22 -0.04 0.88 0.85 1tm9A16 GLU 52 H -0.22 0.23 -0.81 -0.55 8.60 7.26 1tm9A16 GLU 52 HA -0.19 0.06 0.29 -0.75 4.29 3.69 1tm9A16 GLU 52 HB2 -0.13 -0.06 0.06 -0.04 2.09 1.92 1tm9A16 GLU 52 HB3 -0.17 0.12 0.05 -0.04 1.99 1.94 1tm9A16 GLU 52 HG2 -0.25 0.01 -0.06 -0.04 2.34 2.00 1tm9A16 GLU 52 HG3 -0.14 -0.11 -0.33 -0.04 2.34 1.73 1tm9A16 ILE 53 H -0.14 0.58 -0.52 -0.55 8.25 7.63 1tm9A16 ILE 53 HA -0.04 -0.01 0.34 -0.75 4.18 3.72 1tm9A16 ILE 53 HB -0.02 0.09 0.13 -0.04 1.89 2.04 1tm9A16 ILE 53 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 1tm9A16 ILE 53 HG13 0.01 -0.06 0.06 -0.04 1.21 1.17 1tm9A16 ILE 53 HG23 -0.03 -0.05 -0.06 -0.04 0.93 0.75 1tm9A16 ILE 53 HD13 0.12 -0.01 -0.00 -0.04 0.88 0.95 1tm9A16 THR 54 H -0.11 0.55 -0.47 -0.55 8.28 7.71 1tm9A16 THR 54 HA -0.04 0.00 0.79 -0.75 4.39 4.39 1tm9A16 THR 54 HB -0.05 -0.10 0.10 -0.04 4.32 4.23 1tm9A16 THR 54 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.94 1tm9A16 LYS 55 H -0.08 0.67 -0.38 -0.55 8.42 8.07 1tm9A16 LYS 55 HA -0.10 0.04 0.38 -0.75 4.32 3.89 1tm9A16 LYS 55 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.76 1tm9A16 LYS 55 HB3 -0.10 0.01 0.21 -0.04 1.79 1.87 1tm9A16 LYS 55 HG2 -0.05 -0.06 0.11 -0.04 1.46 1.42 1tm9A16 LYS 55 HG3 -0.03 -0.12 0.03 -0.04 1.46 1.29 1tm9A16 LYS 55 HD2 -0.06 -0.05 0.06 -0.04 1.69 1.60 1tm9A16 LYS 55 HD3 -0.05 0.07 0.02 -0.04 1.68 1.67 1tm9A16 LYS 55 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1tm9A16 LYS 55 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.85 1tm9A16 ASP 56 H -0.03 0.05 -0.11 -0.55 8.40 7.76 1tm9A16 ASP 56 HA -0.01 0.25 0.68 -0.75 4.63 4.80 1tm9A16 ASP 56 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 1tm9A16 ASP 56 HB3 -0.01 -0.24 0.11 -0.04 2.70 2.53 1tm9A16 GLU 57 H 0.00 0.14 0.17 -0.55 8.60 8.37 1tm9A16 GLU 57 HA 0.00 0.24 0.63 -0.75 4.29 4.41 1tm9A16 GLU 57 HB2 0.00 -0.01 0.08 -0.04 2.09 2.13 1tm9A16 GLU 57 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1tm9A16 GLU 57 HG2 0.00 -0.04 0.15 -0.04 2.34 2.42 1tm9A16 GLU 57 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1tm9A16 ASN 58 H 0.00 0.13 0.09 -0.55 8.53 8.20 1tm9A16 ASN 58 HA 0.00 0.07 0.33 -0.75 4.76 4.40 1tm9A16 ASN 58 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.85 1tm9A16 ASN 58 HB3 0.00 0.07 0.00 -0.04 2.79 2.82 1tm9A16 ASN 58 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1tm9A16 ASN 58 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 1tm9A16 GLN 59 H -0.01 -0.01 -1.01 -0.55 8.47 6.90 1tm9A16 GLN 59 HA -0.00 0.07 0.52 -0.75 4.36 4.19 1tm9A16 GLN 59 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 1tm9A16 GLN 59 HB3 -0.02 0.12 0.12 -0.04 2.02 2.20 1tm9A16 GLN 59 HG2 -0.01 -0.23 -0.06 -0.04 2.40 2.06 1tm9A16 GLN 59 HG3 -0.02 0.07 0.09 -0.04 2.39 2.49 1tm9A16 GLN 59 HE21 0.01 -0.14 0.04 -0.04 6.97 6.84 1tm9A16 GLN 59 HE22 -0.01 0.70 0.26 -0.04 7.69 8.59 1tm9A16 GLN 60 H -0.01 0.36 0.13 -0.55 8.47 8.39 1tm9A16 GLN 60 HA -0.05 -0.02 0.40 -0.75 4.36 3.94 1tm9A16 GLN 60 HB2 -0.02 -0.07 0.18 -0.04 2.15 2.20 1tm9A16 GLN 60 HB3 -0.01 0.21 0.23 -0.04 2.02 2.40 1tm9A16 GLN 60 HG2 0.00 0.01 0.21 -0.04 2.40 2.59 1tm9A16 GLN 60 HG3 0.01 -0.01 -0.24 -0.04 2.39 2.11 1tm9A16 GLN 60 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 1tm9A16 GLN 60 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1tm9A16 ILE 61 H 0.00 0.90 -0.27 -0.55 8.25 8.33 1tm9A16 ILE 61 HA 0.02 0.04 0.44 -0.75 4.18 3.92 1tm9A16 ILE 61 HB 0.01 0.02 -0.04 -0.04 1.89 1.83 1tm9A16 ILE 61 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1tm9A16 ILE 61 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 1tm9A16 ILE 61 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1tm9A16 ILE 61 HD13 0.01 -0.02 -0.31 -0.04 0.88 0.52 1tm9A16 GLU 62 H 0.01 0.52 0.00 -0.55 8.60 8.58 1tm9A16 GLU 62 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 1tm9A16 GLU 62 HB2 0.01 0.24 0.29 -0.04 2.09 2.58 1tm9A16 GLU 62 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1tm9A16 GLU 62 HG2 0.01 -0.05 0.08 -0.04 2.34 2.35 1tm9A16 GLU 62 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 1tm9A16 ILE 63 H -0.00 0.94 -0.25 -0.55 8.25 8.39 1tm9A16 ILE 63 HA 0.00 -0.03 0.38 -0.75 4.18 3.78 1tm9A16 ILE 63 HB -0.05 0.08 0.14 -0.04 1.89 2.01 1tm9A16 ILE 63 HG12 -0.03 -0.07 -0.06 -0.04 1.49 1.30 1tm9A16 ILE 63 HG13 -0.02 0.10 -0.03 -0.04 1.21 1.23 1tm9A16 ILE 63 HG23 -0.14 -0.04 -0.12 -0.04 0.93 0.59 1tm9A16 ILE 63 HD13 -0.05 -0.03 -0.37 -0.04 0.88 0.39 1tm9A16 THR 64 H 0.02 0.79 -0.01 -0.55 8.28 8.53 1tm9A16 THR 64 HA 0.16 -0.07 0.41 -0.75 4.39 4.14 1tm9A16 THR 64 HB 0.04 0.30 0.37 -0.04 4.32 5.00 1tm9A16 THR 64 HG23 0.04 -0.05 -0.04 -0.04 1.22 1.13 1tm9A16 LYS 65 H 0.04 0.47 -0.07 -0.55 8.42 8.30 1tm9A16 LYS 65 HA 0.04 -0.01 0.44 -0.75 4.32 4.04 1tm9A16 LYS 65 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1tm9A16 LYS 65 HB3 0.03 0.10 0.14 -0.04 1.79 2.02 1tm9A16 LYS 65 HG2 0.03 -0.09 0.02 -0.04 1.46 1.38 1tm9A16 LYS 65 HG3 0.02 -0.01 0.00 -0.04 1.46 1.44 1tm9A16 LYS 65 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1tm9A16 LYS 65 HD3 0.03 0.12 -0.48 -0.04 1.68 1.32 1tm9A16 LYS 65 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.87 1tm9A16 LYS 65 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1tm9A16 ILE 66 H 0.04 0.57 -0.29 -0.55 8.25 8.03 1tm9A16 ILE 66 HA 0.06 -0.03 0.44 -0.75 4.18 3.89 1tm9A16 ILE 66 HB 0.03 0.14 0.30 -0.04 1.89 2.33 1tm9A16 ILE 66 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 1tm9A16 ILE 66 HG13 0.03 -0.03 0.02 -0.04 1.21 1.19 1tm9A16 ILE 66 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 1tm9A16 ILE 66 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 1tm9A16 ALA 67 H 0.09 0.92 0.02 -0.55 8.40 8.88 1tm9A16 ALA 67 HA 0.22 -0.01 0.37 -0.75 4.34 4.16 1tm9A16 ALA 67 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 1tm9A16 VAL 68 H 0.11 0.50 -0.22 -0.55 8.24 8.07 1tm9A16 VAL 68 HA 0.13 -0.05 0.47 -0.75 4.13 3.93 1tm9A16 VAL 68 HB 0.06 0.19 0.19 -0.04 2.12 2.51 1tm9A16 VAL 68 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.91 1tm9A16 VAL 68 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1tm9A16 ASN 69 H 0.08 0.74 0.00 -0.55 8.53 8.81 1tm9A16 ASN 69 HA 0.05 -0.02 0.30 -0.75 4.76 4.33 1tm9A16 ASN 69 HB2 0.05 0.03 0.16 -0.04 2.88 3.09 1tm9A16 ASN 69 HB3 0.07 0.19 0.10 -0.04 2.79 3.12 1tm9A16 ASN 69 HD21 0.03 0.01 0.03 -0.04 7.03 7.05 1tm9A16 ASN 69 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 1tm9A16 ASN 70 H 0.16 0.26 -0.89 -0.55 8.53 7.50 1tm9A16 ASN 70 HA 0.07 0.10 0.73 -0.75 4.76 4.90 1tm9A16 ASN 70 HB2 0.28 0.10 0.08 -0.04 2.88 3.30 1tm9A16 ASN 70 HB3 0.40 0.00 0.01 -0.04 2.79 3.16 1tm9A16 ASN 70 HD21 -0.27 -0.01 -0.13 -0.04 7.03 6.59 1tm9A16 ASN 70 HD22 -0.04 -0.04 -0.11 -0.04 7.74 7.52 1tm9A16 ILE 71 H 0.26 0.84 0.31 -0.55 8.25 9.10 1tm9A16 ILE 71 HA -0.03 -0.04 0.37 -0.75 4.18 3.74 1tm9A16 ILE 71 HB 0.23 0.11 0.17 -0.04 1.89 2.35 1tm9A16 ILE 71 HG12 -0.09 0.02 0.04 -0.04 1.49 1.43 1tm9A16 ILE 71 HG13 0.29 -0.08 -0.02 -0.04 1.21 1.36 1tm9A16 ILE 71 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1tm9A16 ILE 71 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1tm9A16 LYS 72 H 0.05 0.93 -0.06 -0.55 8.42 8.79 1tm9A16 LYS 72 HA -0.00 -0.02 0.31 -0.75 4.32 3.86 1tm9A16 LYS 72 HB2 0.03 0.19 -0.08 -0.04 1.87 1.97 1tm9A16 LYS 72 HB3 0.01 0.02 -0.11 -0.04 1.79 1.67 1tm9A16 LYS 72 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 1tm9A16 LYS 72 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.33 1tm9A16 LYS 72 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1tm9A16 LYS 72 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1tm9A16 LYS 72 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1tm9A16 LYS 72 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1tm9A16 THR 73 H -0.00 0.26 -0.39 -0.55 8.28 7.60 1tm9A16 THR 73 HA -0.04 0.03 0.34 -0.75 4.39 3.97 1tm9A16 THR 73 HB -0.02 0.08 0.14 -0.04 4.32 4.48 1tm9A16 THR 73 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.12 1tm9A16 LEU 74 H -0.13 0.65 -0.14 -0.55 8.37 8.20 1tm9A16 LEU 74 HA -0.40 -0.12 0.32 -0.75 4.35 3.40 1tm9A16 LEU 74 HB2 -0.21 0.10 0.20 -0.04 1.64 1.69 1tm9A16 LEU 74 HB3 -0.18 -0.01 -0.01 -0.04 1.64 1.39 1tm9A16 LEU 74 HG -0.50 -0.00 0.01 -0.04 1.64 1.11 1tm9A16 LEU 74 HD13 -0.50 -0.02 -0.03 -0.04 0.93 0.34 1tm9A16 LEU 74 HD23 -0.30 -0.04 0.08 -0.04 0.89 0.59 1tm9A16 SER 75 H -0.10 0.45 -0.76 -0.55 8.46 7.51 1tm9A16 SER 75 HA -0.08 -0.03 0.40 -0.75 4.49 4.03 1tm9A16 SER 75 HB2 -0.05 0.09 0.15 -0.04 3.95 4.11 1tm9A16 SER 75 HB3 -0.04 -0.01 0.25 -0.04 3.93 4.09 1tm9A16 SER 76 H -0.17 0.58 0.21 -0.55 8.46 8.53 1tm9A16 SER 76 HA -0.07 0.04 0.39 -0.75 4.49 4.09 1tm9A16 SER 76 HB2 -0.11 0.31 -0.32 -0.04 3.95 3.80 1tm9A16 SER 76 HB3 -0.09 -0.16 -0.15 -0.04 3.93 3.49 1tm9A16 VAL 77 H -0.34 0.31 0.12 -0.55 8.24 7.79 1tm9A16 VAL 77 HA -0.25 -0.14 0.29 -0.75 4.13 3.28 1tm9A16 VAL 77 HB -0.28 0.07 0.12 -0.04 2.12 1.99 1tm9A16 VAL 77 HG13 -0.14 -0.04 -0.31 -0.04 0.97 0.44 1tm9A16 VAL 77 HG23 -1.15 0.05 0.10 -0.04 0.95 -0.10 1tm9A16 GLY 78 H -0.06 -0.14 0.11 -0.55 8.43 7.80 1tm9A16 GLY 78 HA2 -0.09 -0.03 0.17 -0.51 4.01 3.54 1tm9A16 GLY 78 HA3 -0.07 0.20 0.52 -0.51 4.01 4.15 1tm9A16 ALA 79 H -0.02 -0.11 -0.00 -0.55 8.40 7.72 1tm9A16 ALA 79 HA -0.03 0.30 0.91 -0.75 4.34 4.77 1tm9A16 ALA 79 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1tm9A16 THR 80 H 0.02 0.08 0.04 -0.55 8.28 7.86 1tm9A16 THR 80 HA -0.02 0.28 0.85 -0.75 4.39 4.74 1tm9A16 THR 80 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1tm9A16 THR 80 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 1tm9A16 GLY 81 H -0.07 0.40 -0.49 -0.55 8.43 7.71 1tm9A16 GLY 81 HA2 -0.12 0.09 0.27 -0.51 4.01 3.75 1tm9A16 GLY 81 HA3 -0.09 -0.02 0.50 -0.51 4.01 3.90 1tm9A16 GLN 82 H -0.25 0.09 0.01 -0.55 8.47 7.78 1tm9A16 GLN 82 HA -0.28 0.12 0.33 -0.75 4.36 3.78 1tm9A16 GLN 82 HB2 -0.65 0.08 -0.43 -0.04 2.15 1.11 1tm9A16 GLN 82 HB3 -1.87 -0.04 -0.07 -0.04 2.02 0.00 1tm9A16 GLN 82 HG2 -0.30 -0.01 0.01 -0.04 2.40 2.06 1tm9A16 GLN 82 HG3 -0.24 0.05 0.15 -0.04 2.39 2.32 1tm9A16 GLN 82 HE21 -0.13 0.05 0.05 -0.04 6.97 6.90 1tm9A16 GLN 82 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.55 1tm9A16 TYR 83 H -0.60 0.05 0.15 -0.55 8.29 7.34 1tm9A16 TYR 83 HA -0.07 0.35 0.90 -0.75 4.56 4.99 1tm9A16 TYR 83 HB2 -0.02 -0.17 0.05 -0.04 3.06 2.87 1tm9A16 TYR 83 HB3 0.05 0.07 0.14 -0.04 2.98 3.21 1tm9A16 TYR 83 HD2 -0.69 0.03 -0.11 -0.04 7.15 6.34 1tm9A16 TYR 83 HE2 -0.60 0.07 -0.06 -0.04 6.85 6.22 1tm9A16 MET 84 H 0.16 0.25 0.13 -0.55 8.47 8.46 1tm9A16 MET 84 HA 0.00 0.11 0.31 -0.75 4.52 4.19 1tm9A16 MET 84 HB2 -0.00 0.08 0.11 -0.04 2.15 2.29 1tm9A16 MET 84 HB3 0.14 -0.03 0.04 -0.04 2.03 2.13 1tm9A16 MET 84 HG2 0.06 0.03 -0.02 -0.04 2.63 2.65 1tm9A16 MET 84 HG3 -0.20 0.04 0.01 -0.04 2.56 2.37 1tm9A16 MET 84 HE3 0.33 0.01 -0.40 -0.04 2.10 2.00 1tm9A16 ALA 85 H 0.23 0.04 -0.41 -0.55 8.40 7.71 1tm9A16 ALA 85 HA 0.26 0.11 0.26 -0.75 4.34 4.22 1tm9A16 ALA 85 HB3 0.19 0.02 0.00 -0.04 1.41 1.58 1tm9A16 SER 86 H 0.15 0.14 -0.13 -0.55 8.46 8.07 1tm9A16 SER 86 HA 0.09 0.02 0.38 -0.75 4.49 4.22 1tm9A16 SER 86 HB2 0.01 0.15 0.23 -0.04 3.95 4.30 1tm9A16 SER 86 HB3 -0.01 -0.09 0.20 -0.04 3.93 3.98 1tm9A16 PHE 87 H 0.26 0.31 -0.88 -0.55 8.34 7.48 1tm9A16 PHE 87 HA -0.01 -0.02 0.57 -0.75 4.62 4.41 1tm9A16 PHE 87 HB2 -0.03 -0.10 0.10 -0.04 3.15 3.08 1tm9A16 PHE 87 HB3 -0.06 0.10 0.26 -0.04 3.06 3.33 1tm9A16 PHE 87 HD2 -0.11 -0.02 -0.00 -0.04 7.28 7.11 1tm9A16 PHE 87 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.20 1tm9A16 PHE 87 HZ -0.06 0.04 -0.07 -0.04 7.32 7.19 1tm9A16 PHE 88 H 0.15 0.15 -0.48 -0.55 8.34 7.61 1tm9A16 PHE 88 HA -0.03 0.43 0.77 -0.75 4.62 5.04 1tm9A16 PHE 88 HB2 0.07 0.14 -0.12 -0.04 3.15 3.20 1tm9A16 PHE 88 HB3 0.04 -0.07 0.01 -0.04 3.06 2.99 1tm9A16 PHE 88 HD2 0.06 -0.02 -0.16 -0.04 7.28 7.13 1tm9A16 PHE 88 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.37 1tm9A16 PHE 88 HZ 0.05 0.01 -0.07 -0.04 7.32 7.26 1tm9A16 SER 89 H 0.15 0.16 0.12 -0.55 8.46 8.34 1tm9A16 SER 89 HA 0.08 0.07 0.32 -0.75 4.49 4.21 1tm9A16 SER 89 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 1tm9A16 SER 89 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1tm9A16 THR 90 H -0.04 0.05 -0.14 -0.55 8.28 7.60 1tm9A16 THR 90 HA -0.04 0.19 0.76 -0.75 4.39 4.55 1tm9A16 THR 90 HB -0.08 0.02 0.04 -0.04 4.32 4.25 1tm9A16 THR 90 HG23 -0.04 0.03 -0.01 -0.04 1.22 1.15 1tm9A16 ASN 91 H -0.21 -0.01 -0.30 -0.55 8.53 7.47 1tm9A16 ASN 91 HA -0.22 0.10 0.63 -0.75 4.76 4.53 1tm9A16 ASN 91 HB2 -0.71 -0.06 -0.07 -0.04 2.88 2.00 1tm9A16 ASN 91 HB3 -0.41 0.05 0.13 -0.04 2.79 2.51 1tm9A16 ASN 91 HD21 -0.27 0.03 -0.05 -0.04 7.03 6.70 1tm9A16 ASN 91 HD22 -0.30 -0.02 -0.20 -0.04 7.74 7.17 1tm9A16 SER 92 H -0.10 0.32 -0.02 -0.55 8.46 8.11 1tm9A16 SER 92 HA -0.25 0.21 0.70 -0.75 4.49 4.39 1tm9A16 SER 92 HB2 0.06 0.02 -0.04 -0.04 3.95 3.95 1tm9A16 SER 92 HB3 0.09 0.20 -0.03 -0.04 3.93 4.15 1tm9A16 GLU 93 H -0.08 0.14 0.11 -0.55 8.60 8.22 1tm9A16 GLU 93 HA -0.05 0.08 0.32 -0.75 4.29 3.88 1tm9A16 GLU 93 HB2 -0.06 0.05 0.03 -0.04 2.09 2.07 1tm9A16 GLU 93 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 1tm9A16 GLU 93 HG2 -0.04 0.01 0.09 -0.04 2.34 2.36 1tm9A16 GLU 93 HG3 -0.06 0.03 0.14 -0.04 2.34 2.41 1tm9A16 PRO 94 HA -0.02 0.09 0.53 -0.51 4.44 4.52 1tm9A16 PRO 94 HB2 -0.05 0.11 -0.07 -0.04 2.28 2.22 1tm9A16 PRO 94 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 1tm9A16 PRO 94 HG2 -0.22 0.12 -0.05 -0.04 2.03 1.84 1tm9A16 PRO 94 HG3 -0.12 0.08 -0.01 -0.04 2.03 1.93 1tm9A16 PRO 94 HD2 -0.17 -0.04 -0.80 -0.04 3.68 2.63 1tm9A16 PRO 94 HD3 -0.10 0.11 0.04 -0.04 3.65 3.65 1tm9A16 ALA 95 H -0.28 0.32 -0.31 -0.55 8.40 7.57 1tm9A16 ALA 95 HA -0.23 -0.03 0.39 -0.75 4.34 3.72 1tm9A16 ALA 95 HB3 -1.20 0.07 0.32 -0.04 1.41 0.55 1tm9A16 ILE 96 H -0.19 0.35 -0.82 -0.55 8.25 7.04 1tm9A16 ILE 96 HA -0.10 0.06 0.55 -0.75 4.18 3.94 1tm9A16 ILE 96 HB -0.07 0.15 0.11 -0.04 1.89 2.03 1tm9A16 ILE 96 HG12 0.04 0.02 -0.02 -0.04 1.49 1.48 1tm9A16 ILE 96 HG13 0.04 -0.04 -0.07 -0.04 1.21 1.09 1tm9A16 ILE 96 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.64 1tm9A16 ILE 96 HD13 0.02 -0.03 -0.28 -0.04 0.88 0.55 1tm9A16 ILE 97 H -0.03 0.40 0.03 -0.55 8.25 8.11 1tm9A16 ILE 97 HA 0.00 0.02 0.38 -0.75 4.18 3.83 1tm9A16 ILE 97 HB 0.03 0.11 0.24 -0.04 1.89 2.23 1tm9A16 ILE 97 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1tm9A16 ILE 97 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1tm9A16 ILE 97 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.80 1tm9A16 ILE 97 HD13 -0.01 0.02 0.06 -0.04 0.88 0.91 1tm9A16 PHE 98 H 0.16 0.59 -0.27 -0.55 8.34 8.26 1tm9A16 PHE 98 HA 0.14 0.01 0.41 -0.75 4.62 4.42 1tm9A16 PHE 98 HB2 -0.04 0.13 0.04 -0.04 3.15 3.24 1tm9A16 PHE 98 HB3 -0.01 0.12 -0.04 -0.04 3.06 3.10 1tm9A16 PHE 98 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.04 1tm9A16 PHE 98 HE2 -0.81 0.01 0.01 -0.04 7.38 6.55 1tm9A16 PHE 98 HZ -1.54 -0.03 -0.01 -0.04 7.32 5.70 1tm9A16 CYS 99 H 0.06 0.37 -0.42 -0.55 8.50 7.96 1tm9A16 CYS 99 HA 0.27 -0.04 0.38 -0.75 4.58 4.43 1tm9A16 CYS 99 HB2 -0.00 0.31 0.28 -0.04 2.97 3.52 1tm9A16 CYS 99 HB3 -0.51 0.08 0.19 -0.04 2.97 2.69 1tm9A16 VAL 100 H -0.29 0.60 -0.07 -0.55 8.24 7.93 1tm9A16 VAL 100 HA -0.07 -0.02 0.32 -0.75 4.13 3.61 1tm9A16 VAL 100 HB -0.04 0.12 0.11 -0.04 2.12 2.27 1tm9A16 VAL 100 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 1tm9A16 VAL 100 HG23 0.11 -0.00 -0.05 -0.04 0.95 0.97 1tm9A16 ILE 101 H -0.00 0.49 -0.30 -0.55 8.25 7.89 1tm9A16 ILE 101 HA -0.09 -0.04 0.33 -0.75 4.18 3.62 1tm9A16 ILE 101 HB -0.08 0.06 0.16 -0.04 1.89 1.99 1tm9A16 ILE 101 HG12 -0.01 0.10 0.09 -0.04 1.49 1.62 1tm9A16 ILE 101 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 1tm9A16 ILE 101 HG23 -0.29 -0.04 -0.11 -0.04 0.93 0.45 1tm9A16 ILE 101 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.67 1tm9A16 TYR 102 H 0.17 1.16 -0.03 -0.55 8.29 9.04 1tm9A16 TYR 102 HA 0.34 -0.08 0.31 -0.75 4.56 4.38 1tm9A16 TYR 102 HB2 0.21 0.28 0.33 -0.04 3.06 3.84 1tm9A16 TYR 102 HB3 0.42 -0.08 0.10 -0.04 2.98 3.38 1tm9A16 TYR 102 HD2 0.45 -0.01 -0.08 -0.04 7.15 7.47 1tm9A16 TYR 102 HE2 0.33 0.08 -0.03 -0.04 6.85 7.19 1tm9A16 PHE 103 H 0.50 0.47 -0.13 -0.55 8.34 8.64 1tm9A16 PHE 103 HA 0.68 0.00 0.37 -0.75 4.62 4.92 1tm9A16 PHE 103 HB2 0.19 0.04 0.10 -0.04 3.15 3.44 1tm9A16 PHE 103 HB3 0.33 0.04 0.12 -0.04 3.06 3.51 1tm9A16 PHE 103 HD2 -0.02 -0.03 -0.17 -0.04 7.28 7.01 1tm9A16 PHE 103 HE2 0.16 0.01 -0.14 -0.04 7.38 7.37 1tm9A16 PHE 103 HZ 0.27 0.09 -0.16 -0.04 7.32 7.48 1tm9A16 LEU 104 H 0.40 0.57 0.00 -0.55 8.37 8.80 1tm9A16 LEU 104 HA 0.24 -0.11 0.39 -0.75 4.35 4.11 1tm9A16 LEU 104 HB2 -0.05 0.20 0.19 -0.04 1.64 1.94 1tm9A16 LEU 104 HB3 -0.17 -0.15 0.06 -0.04 1.64 1.34 1tm9A16 LEU 104 HG 0.17 0.05 0.04 -0.04 1.64 1.86 1tm9A16 LEU 104 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1tm9A16 LEU 104 HD23 0.04 -0.04 0.08 -0.04 0.89 0.94 1tm9A16 TYR 105 H 0.16 0.55 -0.77 -0.55 8.29 7.69 1tm9A16 TYR 105 HA -0.08 0.09 0.64 -0.75 4.56 4.46 1tm9A16 TYR 105 HB2 -0.11 0.29 0.09 -0.04 3.06 3.30 1tm9A16 TYR 105 HB3 -0.14 -0.11 -0.08 -0.04 2.98 2.62 1tm9A16 TYR 105 HD2 -0.46 0.11 -0.22 -0.04 7.15 6.54 1tm9A16 TYR 105 HE2 -0.32 0.00 -0.18 -0.04 6.85 6.32 1tm9A16 HIS 106 H 0.32 0.85 0.37 -0.55 8.41 9.40 1tm9A16 HIS 106 HA -0.31 -0.06 0.34 -0.75 4.63 3.85 1tm9A16 HIS 106 HB2 -0.19 -0.04 0.02 -0.04 3.26 3.02 1tm9A16 HIS 106 HB3 0.27 0.01 0.07 -0.04 3.20 3.50 1tm9A16 HIS 106 HD2 -1.10 -0.07 -0.03 -0.04 6.97 5.72 1tm9A16 HIS 106 HE1 0.32 -0.02 -0.05 -0.04 7.75 7.95 1tm9A16 PHE 107 H -0.76 0.35 -0.27 -0.55 8.34 7.10 1tm9A16 PHE 107 HA -0.49 0.15 0.37 -0.75 4.62 3.89 1tm9A16 PHE 107 HB2 -1.78 -0.09 -0.09 -0.04 3.15 1.16 1tm9A16 PHE 107 HB3 -1.09 -0.08 0.18 -0.04 3.06 2.03 1tm9A16 PHE 107 HD2 -0.09 -0.08 0.04 -0.04 7.28 7.11 1tm9A16 PHE 107 HE2 0.07 0.08 0.05 -0.04 7.38 7.54 1tm9A16 PHE 107 HZ 0.07 -0.06 0.02 -0.04 7.32 7.30 1tm9A16 GLY 108 H -0.12 0.36 -0.26 -0.55 8.43 7.86 1tm9A16 GLY 108 HA2 0.15 0.12 0.76 -0.51 4.01 4.53 1tm9A16 GLY 108 HA3 0.22 -0.15 0.37 -0.51 4.01 3.94 1tm9A16 PHE 109 H 0.24 -0.08 0.32 -0.55 8.34 8.27 1tm9A16 PHE 109 HA -0.04 0.22 0.91 -0.75 4.62 4.95 1tm9A16 PHE 109 HB2 -0.03 -0.07 0.08 -0.04 3.15 3.08 1tm9A16 PHE 109 HB3 -0.04 0.03 0.00 -0.04 3.06 3.02 1tm9A16 PHE 109 HD2 -0.00 -0.10 -0.22 -0.04 7.28 6.91 1tm9A16 PHE 109 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.26 1tm9A16 PHE 109 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 1tm9A16 LEU 110 H 0.01 -0.06 0.24 -0.55 8.37 8.02 1tm9A16 LEU 110 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1tm9A16 LEU 110 HB2 -0.40 -0.00 -0.21 -0.04 1.64 0.98 1tm9A16 LEU 110 HB3 -0.97 -0.03 -0.19 -0.04 1.64 0.42 1tm9A16 LEU 110 HG -0.28 -0.02 0.03 -0.04 1.64 1.32 1tm9A16 LEU 110 HD13 -0.96 0.00 -0.09 -0.04 0.93 -0.16 1tm9A16 LEU 110 HD23 -0.21 -0.04 0.11 -0.04 0.89 0.71 1tm9A16 LYS 111 H 0.02 0.20 0.29 -0.55 8.42 8.37 1tm9A16 LYS 111 HA 0.10 0.13 0.64 -0.75 4.32 4.44 1tm9A16 LYS 111 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.84 1tm9A16 LYS 111 HB3 0.02 -0.11 0.03 -0.04 1.79 1.69 1tm9A16 LYS 111 HG2 0.02 0.20 0.09 -0.04 1.46 1.73 1tm9A16 LYS 111 HG3 -0.00 0.32 -0.31 -0.04 1.46 1.43 1tm9A16 LYS 111 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 1tm9A16 LYS 111 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.54 1tm9A16 LYS 111 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 1tm9A16 LYS 111 HE3 -0.07 0.13 -0.07 -0.04 2.99 2.94 1tm9A16 ASP 112 H 0.04 0.24 0.04 -0.55 8.40 8.17 1tm9A16 ASP 112 HA 0.04 0.12 0.62 -0.75 4.63 4.66 1tm9A16 ASP 112 HB2 0.08 0.13 -0.01 -0.04 2.71 2.86 1tm9A16 ASP 112 HB3 0.01 -0.14 0.04 -0.04 2.70 2.57 1tm9A16 ASN 113 H 0.01 0.21 0.14 -0.55 8.53 8.34 1tm9A16 ASN 113 HA 0.00 0.19 0.97 -0.75 4.76 5.16 1tm9A16 ASN 113 HB2 0.00 0.04 0.00 -0.04 2.88 2.88 1tm9A16 ASN 113 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 1tm9A16 ASN 113 HD21 0.00 0.03 -0.10 -0.04 7.03 6.92 1tm9A16 ASN 113 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1tm9A16 ASN 114 H -0.00 0.13 0.05 -0.55 8.53 8.17 1tm9A16 ASN 114 HA 0.00 0.06 0.41 -0.75 4.76 4.48 1tm9A16 ASN 114 HB2 0.00 0.00 -0.47 -0.04 2.88 2.37 1tm9A16 ASN 114 HB3 -0.00 0.06 -0.05 -0.04 2.79 2.77 1tm9A16 ASN 114 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1tm9A16 ASN 114 HD22 0.01 -0.05 0.05 -0.04 7.74 7.70 1tm9A16 LYS 115 H -0.00 0.36 0.18 -0.55 8.42 8.40 1tm9A16 LYS 115 HA -0.00 0.03 0.40 -0.75 4.32 3.99 1tm9A16 LYS 115 HB2 -0.00 0.07 -0.41 -0.04 1.87 1.49 1tm9A16 LYS 115 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.84 1tm9A16 LYS 115 HG2 -0.00 -0.05 0.22 -0.04 1.46 1.58 1tm9A16 LYS 115 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 1tm9A16 LYS 115 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1tm9A16 LYS 115 HD3 -0.00 0.07 0.05 -0.04 1.68 1.76 1tm9A16 LYS 115 HE2 -0.00 -0.11 0.10 -0.04 2.99 2.95 1tm9A16 LYS 115 HE3 0.00 0.04 0.06 -0.04 2.99 3.04 1tm9A16 LYS 116 H -0.00 0.08 0.13 -0.55 8.42 8.07 1tm9A16 LYS 116 HA -0.01 0.02 0.31 -0.75 4.32 3.89 1tm9A16 LYS 116 HB2 -0.00 0.01 0.14 -0.04 1.87 1.97 1tm9A16 LYS 116 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 1tm9A16 LYS 116 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.48 1tm9A16 LYS 116 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1tm9A16 LYS 116 HD2 -0.00 0.05 0.05 -0.04 1.69 1.74 1tm9A16 LYS 116 HD3 -0.00 -0.16 0.12 -0.04 1.68 1.60 1tm9A16 LYS 116 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1tm9A16 LYS 116 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 1tm9A16 GLN 117 H -0.01 0.06 0.12 -0.55 8.47 8.10 1tm9A16 GLN 117 HA -0.01 -0.05 0.42 -0.75 4.36 3.96 1tm9A16 GLN 117 HB2 -0.00 -0.04 -0.33 -0.04 2.15 1.73 1tm9A16 GLN 117 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1tm9A16 GLN 117 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 1tm9A16 GLN 117 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1tm9A16 GLN 117 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1tm9A16 GLN 117 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 1tm9A16 ILE 118 H -0.04 0.03 0.13 -0.55 8.25 7.83 1tm9A16 ILE 118 HA -0.05 0.34 0.90 -0.75 4.18 4.61 1tm9A16 ILE 118 HB -0.04 0.09 -0.09 -0.04 1.89 1.81 1tm9A16 ILE 118 HG12 -0.04 0.25 0.12 -0.04 1.49 1.78 1tm9A16 ILE 118 HG13 -0.08 -0.27 0.13 -0.04 1.21 0.96 1tm9A16 ILE 118 HG23 -0.11 -0.06 -0.11 -0.04 0.93 0.61 1tm9A16 ILE 118 HD13 -0.02 0.05 -0.08 -0.04 0.88 0.78 1tm9A16 ILE 119 H -0.17 0.25 0.10 -0.55 8.25 7.87 1tm9A16 ILE 119 HA -0.09 0.08 0.33 -0.75 4.18 3.75 1tm9A16 ILE 119 HB -1.06 -0.04 0.10 -0.04 1.89 0.86 1tm9A16 ILE 119 HG12 -0.15 0.00 0.10 -0.04 1.49 1.40 1tm9A16 ILE 119 HG13 -0.10 0.11 0.06 -0.04 1.21 1.24 1tm9A16 ILE 119 HG23 -0.84 0.02 -0.11 -0.04 0.93 -0.03 1tm9A16 ILE 119 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1tm9A16 LYS 120 H -0.67 0.16 -0.12 -0.55 8.42 7.23 1tm9A16 LYS 120 HA -0.31 0.06 0.23 -0.75 4.32 3.55 1tm9A16 LYS 120 HB2 -0.23 0.04 -0.01 -0.04 1.87 1.64 1tm9A16 LYS 120 HB3 -0.15 -0.06 -0.04 -0.04 1.79 1.50 1tm9A16 LYS 120 HG2 -0.07 -0.06 -0.16 -0.04 1.46 1.12 1tm9A16 LYS 120 HG3 -0.09 0.35 -0.20 -0.04 1.46 1.48 1tm9A16 LYS 120 HD2 -0.07 -0.08 -0.20 -0.04 1.69 1.31 1tm9A16 LYS 120 HD3 -0.06 -0.08 -0.54 -0.04 1.68 0.96 1tm9A16 LYS 120 HE2 -0.29 0.15 -0.03 -0.04 2.99 2.77 1tm9A16 LYS 120 HE3 -0.11 0.03 -0.04 -0.04 2.99 2.83 1tm9A16 LYS 121 H -0.11 -0.04 -0.55 -0.55 8.42 7.17 1tm9A16 LYS 121 HA -0.02 0.08 0.37 -0.75 4.32 4.00 1tm9A16 LYS 121 HB2 -0.04 -0.13 0.16 -0.04 1.87 1.83 1tm9A16 LYS 121 HB3 -0.02 0.11 0.19 -0.04 1.79 2.02 1tm9A16 LYS 121 HG2 -0.01 0.07 0.08 -0.04 1.46 1.57 1tm9A16 LYS 121 HG3 -0.01 -0.10 0.10 -0.04 1.46 1.41 1tm9A16 LYS 121 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1tm9A16 LYS 121 HD3 0.01 0.07 -0.36 -0.04 1.68 1.36 1tm9A16 LYS 121 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 1tm9A16 LYS 121 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1tm9A16 ALA 122 H -0.00 0.63 0.03 -0.55 8.40 8.51 1tm9A16 ALA 122 HA 0.04 0.03 0.47 -0.75 4.34 4.12 1tm9A16 ALA 122 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1tm9A16 TYR 123 H 0.30 0.67 0.09 -0.55 8.29 8.80 1tm9A16 TYR 123 HA 0.07 -0.04 0.32 -0.75 4.56 4.15 1tm9A16 TYR 123 HB2 -0.16 0.07 -0.05 -0.04 3.06 2.88 1tm9A16 TYR 123 HB3 -0.06 0.02 -0.07 -0.04 2.98 2.83 1tm9A16 TYR 123 HD2 -0.56 0.03 -0.01 -0.04 7.15 6.57 1tm9A16 TYR 123 HE2 -0.94 0.02 -0.04 -0.04 6.85 5.85 1tm9A16 GLU 124 H 0.13 0.47 -0.78 -0.55 8.60 7.87 1tm9A16 GLU 124 HA 0.19 0.01 0.58 -0.75 4.29 4.32 1tm9A16 GLU 124 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 1tm9A16 GLU 124 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 1tm9A16 GLU 124 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1tm9A16 GLU 124 HG3 0.03 -0.08 0.04 -0.04 2.34 2.28 1tm9A16 THR 125 H 0.07 0.55 0.18 -0.55 8.28 8.52 1tm9A16 THR 125 HA 0.03 -0.00 0.43 -0.75 4.39 4.09 1tm9A16 THR 125 HB 0.03 0.12 0.28 -0.04 4.32 4.70 1tm9A16 THR 125 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.13 1tm9A16 ILE 126 H 0.11 0.34 -0.66 -0.55 8.25 7.49 1tm9A16 ILE 126 HA 0.08 0.10 0.80 -0.75 4.18 4.40 1tm9A16 ILE 126 HB 0.10 0.12 0.07 -0.04 1.89 2.14 1tm9A16 ILE 126 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1tm9A16 ILE 126 HG13 0.02 0.04 -0.14 -0.04 1.21 1.09 1tm9A16 ILE 126 HG23 0.15 -0.03 -0.10 -0.04 0.93 0.91 1tm9A16 ILE 126 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.72 1tm9A16 ALA 127 H 0.31 0.60 0.17 -0.55 8.40 8.93 1tm9A16 ALA 127 HA 0.18 -0.11 0.32 -0.75 4.34 3.98 1tm9A16 ALA 127 HB3 0.12 0.06 0.19 -0.04 1.41 1.73 1tm9A16 ASP 128 H 0.07 0.42 -0.81 -0.55 8.40 7.54 1tm9A16 ASP 128 HA -0.02 0.15 0.58 -0.75 4.63 4.58 1tm9A16 ASP 128 HB2 0.02 0.29 0.05 -0.04 2.71 3.03 1tm9A16 ASP 128 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.58 1tm9A16 ASN 129 H 0.01 0.34 -0.01 -0.55 8.53 8.33 1tm9A16 ASN 129 HA -0.12 0.04 0.39 -0.75 4.76 4.32 1tm9A16 ASN 129 HB2 0.01 0.17 0.29 -0.04 2.88 3.31 1tm9A16 ASN 129 HB3 0.06 -0.08 0.34 -0.04 2.79 3.06 1tm9A16 ASN 129 HD21 0.11 0.00 0.03 -0.04 7.03 7.13 1tm9A16 ASN 129 HD22 0.20 0.00 -0.01 -0.04 7.74 7.89 1tm9A16 ILE 130 H 0.07 1.05 -0.05 -0.55 8.25 8.77 1tm9A16 ILE 130 HA 0.31 -0.05 0.40 -0.75 4.18 4.08 1tm9A16 ILE 130 HB 0.19 -0.06 -0.01 -0.04 1.89 1.96 1tm9A16 ILE 130 HG12 0.18 0.04 0.05 -0.04 1.49 1.72 1tm9A16 ILE 130 HG13 0.27 -0.27 0.07 -0.04 1.21 1.24 1tm9A16 ILE 130 HG23 0.11 0.04 -0.21 -0.04 0.93 0.82 1tm9A16 ILE 130 HD13 0.20 -0.00 -0.07 -0.04 0.88 0.96 1tm9A16 ALA 131 H -0.05 0.46 -0.72 -0.55 8.40 7.54 1tm9A16 ALA 131 HA -0.05 -0.09 0.53 -0.75 4.34 3.98 1tm9A16 ALA 131 HB3 -0.05 0.05 0.17 -0.04 1.41 1.53 1tm9A16 ASP 132 H -0.39 0.69 -0.58 -0.55 8.40 7.57 1tm9A16 ASP 132 HA -0.24 0.09 0.40 -0.75 4.63 4.13 1tm9A16 ASP 132 HB2 -0.38 -0.03 0.20 -0.04 2.71 2.46 1tm9A16 ASP 132 HB3 -1.17 -0.00 0.10 -0.04 2.70 1.59 1tm9A16 TYR 133 H -0.54 0.27 -0.21 -0.55 8.29 7.26 1tm9A16 TYR 133 HA -0.17 0.19 0.71 -0.75 4.56 4.54 1tm9A16 TYR 133 HB2 -0.69 0.01 0.02 -0.04 3.06 2.36 1tm9A16 TYR 133 HB3 -0.64 -0.02 0.05 -0.04 2.98 2.32 1tm9A16 TYR 133 HD2 -0.40 0.09 0.05 -0.04 7.15 6.85 1tm9A16 TYR 133 HE2 0.08 -0.06 -0.09 -0.04 6.85 6.74 1tm9A16 LEU 134 H -0.07 0.17 -0.10 -0.55 8.37 7.82 1tm9A16 LEU 134 HA 0.01 0.05 0.48 -0.75 4.35 4.14 1tm9A16 LEU 134 HB2 -0.02 0.02 0.19 -0.04 1.64 1.80 1tm9A16 LEU 134 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1tm9A16 LEU 134 HG 0.02 0.26 0.14 -0.04 1.64 2.02 1tm9A16 LEU 134 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1tm9A16 LEU 134 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.84 1tm9A16 ASN 135 H -0.05 0.44 -0.03 -0.55 8.53 8.34 1tm9A16 ASN 135 HA -0.01 0.11 0.63 -0.75 4.76 4.74 1tm9A16 ASN 135 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 1tm9A16 ASN 135 HB3 -0.04 0.11 0.23 -0.04 2.79 3.04 1tm9A16 ASN 135 HD21 -0.02 0.03 0.13 -0.04 7.03 7.13 1tm9A16 ASN 135 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1tm9A16 GLU 136 H -0.02 0.44 -0.97 -0.55 8.60 7.51 1tm9A16 GLU 136 HA -0.04 0.19 0.59 -0.75 4.29 4.27 1tm9A16 GLU 136 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 1tm9A16 GLU 136 HB3 -0.03 0.09 0.03 -0.04 1.99 2.04 1tm9A16 GLU 136 HG2 0.03 0.29 0.08 -0.04 2.34 2.70 1tm9A16 GLU 136 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.09 1tm9A16 ASN 137 H -0.01 0.20 -0.90 -0.55 8.53 7.28 1tm9A16 ASN 137 HA 0.00 0.21 0.57 -0.75 4.76 4.78 1tm9A16 ASN 137 HB2 -0.00 0.00 -0.03 -0.04 2.88 2.81 1tm9A16 ASN 137 HB3 -0.00 -0.00 0.02 -0.04 2.79 2.77 1tm9A16 ASN 137 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 1tm9A16 ASN 137 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64