============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 19 1.000 -5.007 -8.296 3.682 -99.200 -91.000 HIS 28 0.900 -24.098 4.291 10.426 -99.200 -91.000 PHE 35 1.000 -2.276 5.448 1.155 -99.200 -91.000 HIS 64 0.900 2.159 -11.794 -12.509 -99.200 -91.000 PHE 65 1.000 7.002 -10.142 -7.977 -99.200 -91.000 PHE 68 1.000 -0.707 2.303 -9.631 -99.200 -91.000 TYR 73 0.840 1.372 15.474 -1.569 -99.200 -91.000 PHE 75 1.000 3.811 16.543 3.792 -99.200 -91.000 HIS 79 0.900 11.263 14.298 -1.062 -99.200 -91.000 TRP 83 1.040 9.323 3.026 -4.004 -99.200 -91.000 TRP6 83 1.020 10.152 3.267 -6.241 -99.200 -91.000 PHE 84 1.000 0.399 3.982 -3.955 -99.200 -91.000 TRP 85 1.040 7.004 -2.707 -6.322 -99.200 -91.000 TRP6 85 1.020 7.504 -4.172 -8.152 -99.200 -91.000 TRP 90 1.040 -3.851 -13.099 -1.698 -99.200 -91.000 TRP6 90 1.020 -5.173 -11.101 -1.850 -99.200 -91.000 TRP 95 1.040 2.872 -10.864 0.176 -99.200 -91.000 TRP6 95 1.020 5.054 -11.801 -0.162 -99.200 -91.000 TRP 104 1.040 -8.520 -10.754 0.984 -99.200 -91.000 TRP6 104 1.020 -9.490 -12.773 1.839 -99.200 -91.000 PHE 115 1.000 -7.264 3.800 -1.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tumA9 MET 1 HA 0.04 -0.15 0.24 -0.75 4.52 3.90 1tumA9 MET 1 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 1tumA9 MET 1 HB3 0.04 0.06 0.06 -0.04 2.03 2.15 1tumA9 MET 1 HG2 0.03 0.00 0.02 -0.04 2.63 2.64 1tumA9 MET 1 HG3 0.03 -0.06 0.01 -0.04 2.56 2.50 1tumA9 MET 1 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 1tumA9 LYS 2 H 0.04 -0.00 0.08 -0.55 8.42 7.98 1tumA9 LYS 2 HA 0.04 -0.04 0.38 -0.75 4.32 3.95 1tumA9 LYS 2 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1tumA9 LYS 2 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 1tumA9 LYS 2 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.28 1tumA9 LYS 2 HG3 0.04 -0.07 -0.96 -0.04 1.46 0.43 1tumA9 LYS 2 HD2 0.04 0.08 0.05 -0.04 1.69 1.82 1tumA9 LYS 2 HD3 0.08 0.08 -0.16 -0.04 1.68 1.64 1tumA9 LYS 2 HE2 0.04 -0.01 -0.23 -0.04 2.99 2.75 1tumA9 LYS 2 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1tumA9 LYS 3 H 0.04 0.18 0.24 -0.55 8.42 8.32 1tumA9 LYS 3 HA 0.10 0.30 0.70 -0.75 4.32 4.66 1tumA9 LYS 3 HB2 0.04 0.15 -0.11 -0.04 1.87 1.91 1tumA9 LYS 3 HB3 0.02 -0.10 -0.12 -0.04 1.79 1.55 1tumA9 LYS 3 HG2 0.00 -0.05 -0.29 -0.04 1.46 1.09 1tumA9 LYS 3 HG3 -0.05 0.05 0.02 -0.04 1.46 1.43 1tumA9 LYS 3 HD2 -0.25 -0.02 -0.12 -0.04 1.69 1.26 1tumA9 LYS 3 HD3 -0.12 0.02 -0.10 -0.04 1.68 1.44 1tumA9 LYS 3 HE2 0.01 -0.01 -0.17 -0.04 2.99 2.79 1tumA9 LYS 3 HE3 0.01 -0.05 -0.13 -0.04 2.99 2.78 1tumA9 LEU 4 H 0.04 0.48 0.31 -0.55 8.37 8.66 1tumA9 LEU 4 HA 0.04 0.10 0.63 -0.75 4.35 4.37 1tumA9 LEU 4 HB2 0.03 0.01 0.19 -0.04 1.64 1.83 1tumA9 LEU 4 HB3 0.03 0.03 -0.30 -0.04 1.64 1.35 1tumA9 LEU 4 HG 0.03 -0.16 -0.19 -0.04 1.64 1.29 1tumA9 LEU 4 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1tumA9 LEU 4 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1tumA9 GLN 5 H 0.07 0.28 0.28 -0.55 8.47 8.55 1tumA9 GLN 5 HA 0.11 0.18 1.15 -0.75 4.36 5.03 1tumA9 GLN 5 HB2 0.25 0.08 0.01 -0.04 2.15 2.44 1tumA9 GLN 5 HB3 0.59 -0.15 0.07 -0.04 2.02 2.49 1tumA9 GLN 5 HG2 0.46 -0.01 -0.11 -0.04 2.40 2.70 1tumA9 GLN 5 HG3 0.13 0.19 -0.58 -0.04 2.39 2.10 1tumA9 GLN 5 HE21 0.14 0.01 -0.16 -0.04 6.97 6.92 1tumA9 GLN 5 HE22 0.08 0.06 -0.13 -0.04 7.69 7.66 1tumA9 ILE 6 H 0.24 0.13 0.17 -0.55 8.25 8.24 1tumA9 ILE 6 HA 0.07 -0.06 1.05 -0.75 4.18 4.48 1tumA9 ILE 6 HB 0.00 0.13 0.28 -0.04 1.89 2.26 1tumA9 ILE 6 HG12 0.04 0.24 0.14 -0.04 1.49 1.87 1tumA9 ILE 6 HG13 0.03 0.07 -0.13 -0.04 1.21 1.13 1tumA9 ILE 6 HG23 0.01 -0.08 -0.08 -0.04 0.93 0.74 1tumA9 ILE 6 HD13 0.03 -0.06 0.07 -0.04 0.88 0.89 1tumA9 ALA 7 H 0.05 0.10 -0.08 -0.55 8.40 7.92 1tumA9 ALA 7 HA 0.22 0.08 0.57 -0.75 4.34 4.45 1tumA9 ALA 7 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.33 1tumA9 VAL 8 H 0.07 0.41 -0.14 -0.55 8.24 8.03 1tumA9 VAL 8 HA 0.05 0.42 0.71 -0.75 4.13 4.56 1tumA9 VAL 8 HB 0.02 -0.18 -0.47 -0.04 2.12 1.45 1tumA9 VAL 8 HG13 -0.41 0.07 -0.06 -0.04 0.97 0.53 1tumA9 VAL 8 HG23 0.13 -0.08 -0.43 -0.04 0.95 0.53 1tumA9 GLY 9 H 0.07 0.07 0.17 -0.55 8.43 8.19 1tumA9 GLY 9 HA2 0.39 -0.24 -0.25 -0.51 4.01 3.39 1tumA9 GLY 9 HA3 0.41 0.27 0.50 -0.51 4.01 4.68 1tumA9 ILE 10 H 0.36 -0.06 -0.08 -0.55 8.25 7.91 1tumA9 ILE 10 HA 0.30 0.04 0.20 -0.75 4.18 3.97 1tumA9 ILE 10 HB 0.24 -0.00 -0.06 -0.04 1.89 2.02 1tumA9 ILE 10 HG12 0.51 -0.01 0.04 -0.04 1.49 1.99 1tumA9 ILE 10 HG13 0.41 0.02 0.04 -0.04 1.21 1.65 1tumA9 ILE 10 HG23 0.37 -0.05 -0.01 -0.04 0.93 1.20 1tumA9 ILE 10 HD13 0.34 0.01 -0.00 -0.04 0.88 1.19 1tumA9 ILE 11 H 0.37 -0.06 0.06 -0.55 8.25 8.07 1tumA9 ILE 11 HA 0.36 0.30 0.92 -0.75 4.18 5.01 1tumA9 ILE 11 HB 0.82 -0.02 0.04 -0.04 1.89 2.69 1tumA9 ILE 11 HG12 0.42 -0.01 0.08 -0.04 1.49 1.94 1tumA9 ILE 11 HG13 0.58 -0.24 0.28 -0.04 1.21 1.80 1tumA9 ILE 11 HG23 0.45 0.09 -0.02 -0.04 0.93 1.41 1tumA9 ILE 11 HD13 0.25 0.03 0.12 -0.04 0.88 1.24 1tumA9 ARG 12 H 0.21 0.36 0.05 -0.55 8.46 8.53 1tumA9 ARG 12 HA 0.29 0.29 -0.12 -0.75 4.34 4.04 1tumA9 ARG 12 HB2 0.05 0.05 -0.20 -0.04 1.90 1.76 1tumA9 ARG 12 HB3 0.13 -0.05 -0.42 -0.04 1.80 1.41 1tumA9 ARG 12 HG2 0.14 -0.12 -0.06 -0.04 1.67 1.59 1tumA9 ARG 12 HG3 0.05 0.16 -0.02 -0.04 1.67 1.81 1tumA9 ARG 12 HD2 -0.02 0.08 -0.00 -0.04 3.22 3.24 1tumA9 ARG 12 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 1tumA9 ASN 13 H 0.02 -0.20 0.17 -0.55 8.53 7.97 1tumA9 ASN 13 HA -0.22 0.26 0.48 -0.75 4.76 4.53 1tumA9 ASN 13 HB2 -0.79 0.08 -0.08 -0.04 2.88 2.05 1tumA9 ASN 13 HB3 -0.83 0.04 -0.63 -0.04 2.79 1.34 1tumA9 ASN 13 HD21 -0.85 0.00 -0.15 -0.04 7.03 5.99 1tumA9 ASN 13 HD22 -1.13 0.05 -0.17 -0.04 7.74 6.44 1tumA9 GLU 14 H -0.06 -0.33 0.27 -0.55 8.60 7.93 1tumA9 GLU 14 HA -0.17 0.32 0.80 -0.75 4.29 4.49 1tumA9 GLU 14 HB2 -0.04 -0.09 0.15 -0.04 2.09 2.07 1tumA9 GLU 14 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1tumA9 GLU 14 HG2 -0.08 0.04 0.06 -0.04 2.34 2.32 1tumA9 GLU 14 HG3 -0.19 0.08 0.01 -0.04 2.34 2.21 1tumA9 ASN 15 H -0.03 -0.50 0.07 -0.55 8.53 7.52 1tumA9 ASN 15 HA -0.03 0.23 0.46 -0.75 4.76 4.66 1tumA9 ASN 15 HB2 -0.01 0.20 -0.02 -0.04 2.88 3.01 1tumA9 ASN 15 HB3 0.01 -0.18 -0.05 -0.04 2.79 2.53 1tumA9 ASN 15 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1tumA9 ASN 15 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 1tumA9 ASN 16 H 0.02 0.04 0.16 -0.55 8.53 8.20 1tumA9 ASN 16 HA 0.03 0.22 0.47 -0.75 4.76 4.72 1tumA9 ASN 16 HB2 0.02 0.12 -0.19 -0.04 2.88 2.79 1tumA9 ASN 16 HB3 0.05 -0.18 0.22 -0.04 2.79 2.84 1tumA9 ASN 16 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.96 1tumA9 ASN 16 HD22 -0.02 0.04 0.12 -0.04 7.74 7.84 1tumA9 GLU 17 H 0.05 -0.30 0.25 -0.55 8.60 8.05 1tumA9 GLU 17 HA 0.19 0.66 0.87 -0.75 4.29 5.26 1tumA9 GLU 17 HB2 0.08 -0.30 0.32 -0.04 2.09 2.14 1tumA9 GLU 17 HB3 0.33 0.12 0.03 -0.04 1.99 2.42 1tumA9 GLU 17 HG2 0.09 0.12 -0.03 -0.04 2.34 2.48 1tumA9 GLU 17 HG3 0.18 0.10 -0.40 -0.04 2.34 2.18 1tumA9 ILE 18 H 0.24 0.41 0.38 -0.55 8.25 8.73 1tumA9 ILE 18 HA 0.41 0.37 0.12 -0.75 4.18 4.32 1tumA9 ILE 18 HB 0.31 -0.05 -0.09 -0.04 1.89 2.01 1tumA9 ILE 18 HG12 0.22 0.13 0.22 -0.04 1.49 2.02 1tumA9 ILE 18 HG13 0.24 -0.02 0.24 -0.04 1.21 1.63 1tumA9 ILE 18 HG23 0.22 -0.03 -0.14 -0.04 0.93 0.94 1tumA9 ILE 18 HD13 0.37 0.00 -0.01 -0.04 0.88 1.20 1tumA9 PHE 19 H 0.55 0.26 0.15 -0.55 8.34 8.74 1tumA9 PHE 19 HA 0.19 0.12 -0.09 -0.75 4.62 4.08 1tumA9 PHE 19 HB2 0.09 0.10 0.11 -0.04 3.15 3.41 1tumA9 PHE 19 HB3 0.10 -0.07 0.17 -0.04 3.06 3.21 1tumA9 PHE 19 HD2 -0.12 -0.16 -0.07 -0.04 7.28 6.90 1tumA9 PHE 19 HE2 -0.47 0.00 -0.00 -0.04 7.38 6.87 1tumA9 PHE 19 HZ -0.27 0.06 0.07 -0.04 7.32 7.13 1tumA9 ILE 20 H 0.17 0.41 -0.91 -0.55 8.25 7.36 1tumA9 ILE 20 HA -0.01 0.02 0.44 -0.75 4.18 3.88 1tumA9 ILE 20 HB 0.18 -0.06 -0.10 -0.04 1.89 1.87 1tumA9 ILE 20 HG12 -0.26 0.06 -0.26 -0.04 1.49 1.00 1tumA9 ILE 20 HG13 -0.19 -0.22 -0.18 -0.04 1.21 0.58 1tumA9 ILE 20 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1tumA9 ILE 20 HD13 -0.22 -0.03 -0.51 -0.04 0.88 0.09 1tumA9 THR 21 H -0.16 0.07 0.02 -0.55 8.28 7.65 1tumA9 THR 21 HA -0.23 0.02 0.41 -0.75 4.39 3.84 1tumA9 THR 21 HB -0.17 -0.08 0.13 -0.04 4.32 4.15 1tumA9 THR 21 HG23 -0.21 -0.00 0.09 -0.04 1.22 1.05 1tumA9 ARG 22 H -0.15 0.29 0.26 -0.55 8.46 8.29 1tumA9 ARG 22 HA -0.10 0.24 0.71 -0.75 4.34 4.43 1tumA9 ARG 22 HB2 -0.03 -0.04 -0.05 -0.04 1.90 1.74 1tumA9 ARG 22 HB3 -0.05 0.05 0.00 -0.04 1.80 1.75 1tumA9 ARG 22 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.52 1tumA9 ARG 22 HG3 -0.04 0.16 -0.32 -0.04 1.67 1.43 1tumA9 ARG 22 HD2 -0.05 0.06 -0.01 -0.04 3.22 3.17 1tumA9 ARG 22 HD3 0.01 -0.08 -0.08 -0.04 3.22 3.03 1tumA9 ARG 23 H -0.07 0.15 0.08 -0.55 8.46 8.07 1tumA9 ARG 23 HA -0.06 -0.10 0.25 -0.75 4.34 3.67 1tumA9 ARG 23 HB2 -0.03 0.19 -0.19 -0.04 1.90 1.83 1tumA9 ARG 23 HB3 -0.04 -0.08 -0.01 -0.04 1.80 1.63 1tumA9 ARG 23 HG2 -0.04 -0.10 0.07 -0.04 1.67 1.55 1tumA9 ARG 23 HG3 -0.04 -0.06 -0.01 -0.04 1.67 1.52 1tumA9 ARG 23 HD2 -0.02 0.15 0.08 -0.04 3.22 3.39 1tumA9 ARG 23 HD3 -0.02 -0.02 0.10 -0.04 3.22 3.24 1tumA9 ALA 24 H -0.07 -0.03 0.16 -0.55 8.40 7.91 1tumA9 ALA 24 HA -0.07 0.06 0.38 -0.75 4.34 3.96 1tumA9 ALA 24 HB3 -0.07 -0.05 0.10 -0.04 1.41 1.35 1tumA9 ALA 25 H -0.04 -0.08 -0.26 -0.55 8.40 7.47 1tumA9 ALA 25 HA -0.02 0.14 0.49 -0.75 4.34 4.20 1tumA9 ALA 25 HB3 -0.02 -0.06 0.08 -0.04 1.41 1.37 1tumA9 ASP 26 H -0.02 0.06 0.11 -0.55 8.40 8.01 1tumA9 ASP 26 HA -0.05 0.21 0.50 -0.75 4.63 4.54 1tumA9 ASP 26 HB2 -0.03 -0.06 0.18 -0.04 2.71 2.76 1tumA9 ASP 26 HB3 -0.14 -0.06 0.05 -0.04 2.70 2.51 1tumA9 ALA 27 H 0.00 0.05 -0.06 -0.55 8.40 7.85 1tumA9 ALA 27 HA 0.02 0.00 0.26 -0.75 4.34 3.86 1tumA9 ALA 27 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.30 1tumA9 HIS 28 H -0.05 0.13 -0.87 -0.55 8.41 7.07 1tumA9 HIS 28 HA -0.00 0.02 0.25 -0.75 4.63 4.15 1tumA9 HIS 28 HB2 -0.01 -0.10 -0.44 -0.04 3.26 2.68 1tumA9 HIS 28 HB3 -0.00 0.05 0.17 -0.04 3.20 3.37 1tumA9 HIS 28 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 1tumA9 HIS 28 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.70 1tumA9 MET 29 H 0.02 0.11 -0.69 -0.55 8.47 7.37 1tumA9 MET 29 HA 0.04 0.09 0.54 -0.75 4.52 4.44 1tumA9 MET 29 HB2 0.02 0.01 -0.09 -0.04 2.15 2.04 1tumA9 MET 29 HB3 0.01 -0.11 0.17 -0.04 2.03 2.06 1tumA9 MET 29 HG2 0.06 0.22 -0.47 -0.04 2.63 2.40 1tumA9 MET 29 HG3 0.02 -0.08 -0.03 -0.04 2.56 2.43 1tumA9 MET 29 HE3 0.01 -0.02 0.04 -0.04 2.10 2.09 1tumA9 ALA 30 H 0.01 0.23 0.14 -0.55 8.40 8.24 1tumA9 ALA 30 HA -0.01 0.13 0.63 -0.75 4.34 4.35 1tumA9 ALA 30 HB3 0.02 0.04 -0.04 -0.04 1.41 1.38 1tumA9 ASN 31 H 0.01 0.13 0.19 -0.55 8.53 8.31 1tumA9 ASN 31 HA 0.02 -0.01 0.13 -0.75 4.76 4.15 1tumA9 ASN 31 HB2 0.01 -0.02 -0.52 -0.04 2.88 2.30 1tumA9 ASN 31 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 1tumA9 ASN 31 HD21 0.02 -0.11 -0.06 -0.04 7.03 6.84 1tumA9 ASN 31 HD22 0.05 0.04 -0.05 -0.04 7.74 7.75 1tumA9 LYS 32 H -0.05 -0.06 -0.70 -0.55 8.42 7.06 1tumA9 LYS 32 HA -0.12 0.10 0.47 -0.75 4.32 4.01 1tumA9 LYS 32 HB2 -0.06 0.07 -0.02 -0.04 1.87 1.81 1tumA9 LYS 32 HB3 -0.08 -0.15 0.19 -0.04 1.79 1.70 1tumA9 LYS 32 HG2 -0.12 0.02 0.02 -0.04 1.46 1.34 1tumA9 LYS 32 HG3 -0.07 -0.00 -0.01 -0.04 1.46 1.33 1tumA9 LYS 32 HD2 -0.09 -0.10 -0.06 -0.04 1.69 1.41 1tumA9 LYS 32 HD3 -0.13 0.26 0.14 -0.04 1.68 1.91 1tumA9 LYS 32 HE2 -0.10 -0.06 -0.26 -0.04 2.99 2.53 1tumA9 LYS 32 HE3 -0.13 -0.02 -0.08 -0.04 2.99 2.73 1tumA9 LEU 33 H -0.27 0.65 -0.41 -0.55 8.37 7.80 1tumA9 LEU 33 HA -0.42 0.17 0.80 -0.75 4.35 4.15 1tumA9 LEU 33 HB2 -0.60 0.13 -0.29 -0.04 1.64 0.84 1tumA9 LEU 33 HB3 -1.47 -0.06 -0.05 -0.04 1.64 0.01 1tumA9 LEU 33 HG -0.07 -0.02 -0.33 -0.04 1.64 1.18 1tumA9 LEU 33 HD13 0.25 -0.05 -0.13 -0.04 0.93 0.96 1tumA9 LEU 33 HD23 -0.12 0.06 -0.22 -0.04 0.89 0.57 1tumA9 GLU 34 H -0.47 0.20 -0.10 -0.55 8.60 7.68 1tumA9 GLU 34 HA -1.25 0.15 0.57 -0.75 4.29 3.02 1tumA9 GLU 34 HB2 -0.41 0.07 0.08 -0.04 2.09 1.78 1tumA9 GLU 34 HB3 -0.42 -0.12 0.18 -0.04 1.99 1.59 1tumA9 GLU 34 HG2 -1.55 0.05 0.06 -0.04 2.34 0.87 1tumA9 GLU 34 HG3 -0.41 0.04 0.04 -0.04 2.34 1.97 1tumA9 PHE 35 H -0.43 0.16 0.06 -0.55 8.34 7.58 1tumA9 PHE 35 HA 0.14 0.11 0.48 -0.75 4.62 4.60 1tumA9 PHE 35 HB2 0.01 -0.04 -0.14 -0.04 3.15 2.93 1tumA9 PHE 35 HB3 0.25 0.03 0.01 -0.04 3.06 3.31 1tumA9 PHE 35 HD2 0.38 0.03 -0.04 -0.04 7.28 7.60 1tumA9 PHE 35 HE2 0.30 0.05 -0.01 -0.04 7.38 7.67 1tumA9 PHE 35 HZ 0.18 -0.06 -0.03 -0.04 7.32 7.37 1tumA9 PRO 36 HA 0.04 -0.10 0.43 -0.51 4.44 4.30 1tumA9 PRO 36 HB2 0.13 0.23 -0.24 -0.04 2.28 2.36 1tumA9 PRO 36 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1tumA9 PRO 36 HG2 0.23 0.10 -0.11 -0.04 2.03 2.21 1tumA9 PRO 36 HG3 0.16 0.14 -0.15 -0.04 2.03 2.13 1tumA9 PRO 36 HD2 0.29 0.10 0.04 -0.04 3.68 4.07 1tumA9 PRO 36 HD3 0.12 0.02 0.01 -0.04 3.65 3.76 1tumA9 GLY 37 H 0.06 0.03 0.24 -0.55 8.43 8.21 1tumA9 GLY 37 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1tumA9 GLY 37 HA3 0.04 -0.15 0.33 -0.51 4.01 3.72 1tumA9 GLY 38 H 0.01 -0.13 0.15 -0.55 8.43 7.92 1tumA9 GLY 38 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.77 1tumA9 GLY 38 HA3 -0.04 0.42 0.57 -0.51 4.01 4.45 1tumA9 LYS 39 H 0.01 -0.24 0.15 -0.55 8.42 7.78 1tumA9 LYS 39 HA 0.02 0.13 0.62 -0.75 4.32 4.34 1tumA9 LYS 39 HB2 0.00 -0.08 -0.03 -0.04 1.87 1.72 1tumA9 LYS 39 HB3 -0.01 0.35 0.32 -0.04 1.79 2.41 1tumA9 LYS 39 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1tumA9 LYS 39 HG3 -0.01 -0.00 -0.42 -0.04 1.46 1.00 1tumA9 LYS 39 HD2 0.03 0.24 0.29 -0.04 1.69 2.21 1tumA9 LYS 39 HD3 0.01 -0.06 0.08 -0.04 1.68 1.67 1tumA9 LYS 39 HE2 0.03 0.38 0.08 -0.04 2.99 3.43 1tumA9 LYS 39 HE3 0.03 -0.23 0.21 -0.04 2.99 2.96 1tumA9 ILE 40 H 0.05 0.10 -0.10 -0.55 8.25 7.75 1tumA9 ILE 40 HA -0.07 0.20 0.49 -0.75 4.18 4.04 1tumA9 ILE 40 HB -0.08 0.03 -0.12 -0.04 1.89 1.68 1tumA9 ILE 40 HG12 -0.14 0.04 -0.32 -0.04 1.49 1.03 1tumA9 ILE 40 HG13 -0.31 -0.07 -0.24 -0.04 1.21 0.55 1tumA9 ILE 40 HG23 0.18 -0.03 -0.31 -0.04 0.93 0.74 1tumA9 ILE 40 HD13 -0.02 0.01 -0.33 -0.04 0.88 0.50 1tumA9 GLU 41 H -0.08 0.01 0.15 -0.55 8.60 8.14 1tumA9 GLU 41 HA -0.03 0.04 0.34 -0.75 4.29 3.89 1tumA9 GLU 41 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1tumA9 GLU 41 HB3 -0.01 0.13 -0.44 -0.04 1.99 1.63 1tumA9 GLU 41 HG2 -0.04 -0.13 -0.02 -0.04 2.34 2.10 1tumA9 GLU 41 HG3 -0.03 -0.03 -0.23 -0.04 2.34 2.01 1tumA9 MET 42 H -0.07 0.00 0.16 -0.55 8.47 8.01 1tumA9 MET 42 HA -0.05 0.08 0.35 -0.75 4.52 4.14 1tumA9 MET 42 HB2 -0.10 0.03 0.18 -0.04 2.15 2.22 1tumA9 MET 42 HB3 -0.08 0.00 -0.02 -0.04 2.03 1.88 1tumA9 MET 42 HG2 -0.06 0.05 0.04 -0.04 2.63 2.61 1tumA9 MET 42 HG3 -0.05 -0.02 0.08 -0.04 2.56 2.53 1tumA9 MET 42 HE3 -0.04 0.02 -0.01 -0.04 2.10 2.03 1tumA9 GLY 43 H -0.06 0.10 0.12 -0.55 8.43 8.05 1tumA9 GLY 43 HA2 -0.05 0.04 0.34 -0.51 4.01 3.82 1tumA9 GLY 43 HA3 -0.08 -0.15 0.32 -0.51 4.01 3.59 1tumA9 GLU 44 H -0.09 -0.14 0.20 -0.55 8.60 8.02 1tumA9 GLU 44 HA -0.07 0.20 0.35 -0.75 4.29 4.02 1tumA9 GLU 44 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 1tumA9 GLU 44 HB3 -0.03 0.11 0.11 -0.04 1.99 2.14 1tumA9 GLU 44 HG2 -0.04 0.08 -0.82 -0.04 2.34 1.52 1tumA9 GLU 44 HG3 -0.05 -0.09 -0.20 -0.04 2.34 1.97 1tumA9 THR 45 H -0.13 0.11 0.16 -0.55 8.28 7.86 1tumA9 THR 45 HA -0.17 0.31 0.78 -0.75 4.39 4.56 1tumA9 THR 45 HB -0.12 -0.17 0.09 -0.04 4.32 4.07 1tumA9 THR 45 HG23 -0.10 -0.01 0.01 -0.04 1.22 1.08 1tumA9 PRO 46 HA -0.46 0.04 0.29 -0.51 4.44 3.79 1tumA9 PRO 46 HB2 0.25 0.08 -0.07 -0.04 2.28 2.50 1tumA9 PRO 46 HB3 -0.58 0.03 0.07 -0.04 2.02 1.50 1tumA9 PRO 46 HG2 -0.30 0.08 0.03 -0.04 2.03 1.80 1tumA9 PRO 46 HG3 -1.60 0.07 0.03 -0.04 2.03 0.49 1tumA9 PRO 46 HD2 -0.22 0.13 0.20 -0.04 3.68 3.76 1tumA9 PRO 46 HD3 -0.43 0.24 0.11 -0.04 3.65 3.53 1tumA9 GLU 47 H -0.23 0.01 -0.85 -0.55 8.60 6.98 1tumA9 GLU 47 HA -0.71 0.18 0.55 -0.75 4.29 3.56 1tumA9 GLU 47 HB2 -0.18 -0.03 0.08 -0.04 2.09 1.92 1tumA9 GLU 47 HB3 -0.25 0.05 0.06 -0.04 1.99 1.81 1tumA9 GLU 47 HG2 -0.49 0.07 -0.03 -0.04 2.34 1.86 1tumA9 GLU 47 HG3 -0.29 -0.01 -0.08 -0.04 2.34 1.92 1tumA9 GLN 48 H -0.20 0.11 0.06 -0.55 8.47 7.90 1tumA9 GLN 48 HA -0.18 0.08 0.30 -0.75 4.36 3.81 1tumA9 GLN 48 HB2 -0.13 -0.11 0.06 -0.04 2.15 1.94 1tumA9 GLN 48 HB3 -0.11 0.04 -0.04 -0.04 2.02 1.88 1tumA9 GLN 48 HG2 -0.10 0.06 0.04 -0.04 2.40 2.36 1tumA9 GLN 48 HG3 -0.11 -0.03 0.07 -0.04 2.39 2.28 1tumA9 GLN 48 HE21 -0.06 0.03 0.02 -0.04 6.97 6.92 1tumA9 GLN 48 HE22 -0.05 0.03 0.02 -0.04 7.69 7.65 1tumA9 ALA 49 H -0.25 0.31 -0.80 -0.55 8.40 7.11 1tumA9 ALA 49 HA -0.16 0.03 0.38 -0.75 4.34 3.83 1tumA9 ALA 49 HB3 -0.22 0.02 -0.17 -0.04 1.41 1.00 1tumA9 VAL 50 H -0.39 0.36 -0.06 -0.55 8.24 7.61 1tumA9 VAL 50 HA -0.25 0.09 0.45 -0.75 4.13 3.67 1tumA9 VAL 50 HB -0.41 -0.13 0.17 -0.04 2.12 1.72 1tumA9 VAL 50 HG13 -1.06 0.03 0.07 -0.04 0.97 -0.04 1tumA9 VAL 50 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.68 1tumA9 VAL 51 H -0.50 0.49 0.06 -0.55 8.24 7.73 1tumA9 VAL 51 HA -0.36 0.07 0.34 -0.75 4.13 3.43 1tumA9 VAL 51 HB -0.50 -0.02 0.05 -0.04 2.12 1.61 1tumA9 VAL 51 HG13 -0.20 -0.04 -0.21 -0.04 0.97 0.48 1tumA9 VAL 51 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.79 1tumA9 ARG 52 H -0.23 0.28 -0.51 -0.55 8.46 7.44 1tumA9 ARG 52 HA -0.10 0.01 0.53 -0.75 4.34 4.03 1tumA9 ARG 52 HB2 -0.14 0.31 0.26 -0.04 1.90 2.28 1tumA9 ARG 52 HB3 -0.09 -0.07 0.08 -0.04 1.80 1.68 1tumA9 ARG 52 HG2 -0.10 -0.13 0.01 -0.04 1.67 1.41 1tumA9 ARG 52 HG3 -0.10 -0.03 0.14 -0.04 1.67 1.64 1tumA9 ARG 52 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.12 1tumA9 ARG 52 HD3 -0.04 0.02 0.06 -0.04 3.22 3.22 1tumA9 GLU 53 H -0.22 0.42 -0.20 -0.55 8.60 8.04 1tumA9 GLU 53 HA -0.14 -0.02 0.39 -0.75 4.29 3.77 1tumA9 GLU 53 HB2 -0.21 0.04 0.13 -0.04 2.09 2.01 1tumA9 GLU 53 HB3 -0.14 0.00 0.05 -0.04 1.99 1.87 1tumA9 GLU 53 HG2 -0.13 -0.13 0.18 -0.04 2.34 2.22 1tumA9 GLU 53 HG3 -0.13 -0.25 -0.05 -0.04 2.34 1.87 1tumA9 LEU 54 H -0.45 0.09 -0.94 -0.55 8.37 6.52 1tumA9 LEU 54 HA -0.83 0.28 0.63 -0.75 4.35 3.68 1tumA9 LEU 54 HB2 -1.01 0.07 0.24 -0.04 1.64 0.90 1tumA9 LEU 54 HB3 -4.18 -0.11 -0.01 -0.04 1.64 -2.71 1tumA9 LEU 54 HG -0.94 -0.15 -0.08 -0.04 1.64 0.43 1tumA9 LEU 54 HD13 -1.55 -0.02 -0.06 -0.04 0.93 -0.74 1tumA9 LEU 54 HD23 -0.42 -0.04 -0.21 -0.04 0.89 0.17 1tumA9 GLN 55 H -0.37 0.44 0.09 -0.55 8.47 8.08 1tumA9 GLN 55 HA 0.66 -0.06 0.32 -0.75 4.36 4.53 1tumA9 GLN 55 HB2 0.18 0.00 -0.05 -0.04 2.15 2.25 1tumA9 GLN 55 HB3 0.49 0.01 0.08 -0.04 2.02 2.56 1tumA9 GLN 55 HG2 0.10 0.03 0.13 -0.04 2.40 2.63 1tumA9 GLN 55 HG3 -0.04 0.11 0.33 -0.04 2.39 2.75 1tumA9 GLN 55 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1tumA9 GLN 55 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.68 1tumA9 GLU 56 H -0.03 0.42 -0.03 -0.55 8.60 8.40 1tumA9 GLU 56 HA 0.02 -0.06 0.27 -0.75 4.29 3.77 1tumA9 GLU 56 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.00 1tumA9 GLU 56 HB3 -0.03 -0.12 0.10 -0.04 1.99 1.90 1tumA9 GLU 56 HG2 -0.09 -0.17 -0.11 -0.04 2.34 1.93 1tumA9 GLU 56 HG3 -0.11 -0.03 -0.15 -0.04 2.34 2.01 1tumA9 GLU 57 H -0.04 0.11 -1.29 -0.55 8.60 6.83 1tumA9 GLU 57 HA 0.01 -0.03 0.56 -0.75 4.29 4.08 1tumA9 GLU 57 HB2 -0.09 0.33 0.30 -0.04 2.09 2.58 1tumA9 GLU 57 HB3 0.03 -0.18 0.19 -0.04 1.99 1.99 1tumA9 GLU 57 HG2 -0.01 0.07 0.15 -0.04 2.34 2.50 1tumA9 GLU 57 HG3 -0.04 -0.19 0.03 -0.04 2.34 2.10 1tumA9 VAL 58 H 0.16 0.20 0.19 -0.55 8.24 8.25 1tumA9 VAL 58 HA 0.09 0.07 0.62 -0.75 4.13 4.15 1tumA9 VAL 58 HB 0.32 -0.19 0.41 -0.04 2.12 2.62 1tumA9 VAL 58 HG13 0.04 0.01 -0.02 -0.04 0.97 0.96 1tumA9 VAL 58 HG23 0.12 0.01 -0.00 -0.04 0.95 1.04 1tumA9 GLY 59 H 0.39 -0.11 0.21 -0.55 8.43 8.38 1tumA9 GLY 59 HA2 0.23 0.04 0.30 -0.51 4.01 4.07 1tumA9 GLY 59 HA3 0.09 0.14 0.80 -0.51 4.01 4.53 1tumA9 ILE 60 H 0.03 -0.06 0.10 -0.55 8.25 7.76 1tumA9 ILE 60 HA -0.23 0.15 0.63 -0.75 4.18 3.97 1tumA9 ILE 60 HB -0.41 -0.25 0.29 -0.04 1.89 1.48 1tumA9 ILE 60 HG12 -1.11 0.08 -0.27 -0.04 1.49 0.14 1tumA9 ILE 60 HG13 -2.67 0.04 -0.21 -0.04 1.21 -1.67 1tumA9 ILE 60 HG23 -0.18 0.08 -0.01 -0.04 0.93 0.77 1tumA9 ILE 60 HD13 -0.97 -0.09 -0.13 -0.04 0.88 -0.35 1tumA9 THR 61 H -0.66 -0.06 0.08 -0.55 8.28 7.09 1tumA9 THR 61 HA -0.57 0.15 0.53 -0.75 4.39 3.74 1tumA9 THR 61 HB -0.18 -0.08 -0.08 -0.04 4.32 3.94 1tumA9 THR 61 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 1tumA9 PRO 62 HA -0.11 0.09 0.35 -0.51 4.44 4.27 1tumA9 PRO 62 HB2 -0.09 0.11 0.17 -0.04 2.28 2.43 1tumA9 PRO 62 HB3 -0.11 0.07 0.13 -0.04 2.02 2.06 1tumA9 PRO 62 HG2 -0.10 0.04 0.15 -0.04 2.03 2.07 1tumA9 PRO 62 HG3 -0.10 0.09 0.12 -0.04 2.03 2.10 1tumA9 PRO 62 HD2 -0.25 -0.10 0.30 -0.04 3.68 3.59 1tumA9 PRO 62 HD3 -0.14 0.21 0.17 -0.04 3.65 3.85 1tumA9 GLN 63 H -0.03 0.35 -0.42 -0.55 8.47 7.82 1tumA9 GLN 63 HA 0.18 -0.29 0.09 -0.75 4.36 3.59 1tumA9 GLN 63 HB2 0.57 -0.01 0.07 -0.04 2.15 2.74 1tumA9 GLN 63 HB3 0.28 -0.05 -0.24 -0.04 2.02 1.96 1tumA9 GLN 63 HG2 0.61 0.27 -0.36 -0.04 2.40 2.88 1tumA9 GLN 63 HG3 0.39 -0.13 -0.02 -0.04 2.39 2.59 1tumA9 GLN 63 HE21 0.93 0.04 -0.04 -0.04 6.97 7.87 1tumA9 GLN 63 HE22 0.27 0.05 -0.08 -0.04 7.69 7.89 1tumA9 HIS 64 H -0.08 -0.01 -1.06 -0.55 8.41 6.72 1tumA9 HIS 64 HA -0.49 0.04 0.23 -0.75 4.63 3.66 1tumA9 HIS 64 HB2 -0.12 -0.05 -0.12 -0.04 3.26 2.94 1tumA9 HIS 64 HB3 -0.05 -0.02 -0.10 -0.04 3.20 2.99 1tumA9 HIS 64 HD2 -0.21 0.13 -0.09 -0.04 6.97 6.75 1tumA9 HIS 64 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 1tumA9 PHE 65 H -0.40 0.09 -0.45 -0.55 8.34 7.03 1tumA9 PHE 65 HA 0.40 0.06 0.29 -0.75 4.62 4.63 1tumA9 PHE 65 HB2 0.34 -0.05 -0.14 -0.04 3.15 3.25 1tumA9 PHE 65 HB3 0.22 0.05 0.02 -0.04 3.06 3.31 1tumA9 PHE 65 HD2 0.35 0.07 -0.08 -0.04 7.28 7.57 1tumA9 PHE 65 HE2 0.15 0.01 -0.02 -0.04 7.38 7.48 1tumA9 PHE 65 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 1tumA9 SER 66 H 0.67 0.35 -0.05 -0.55 8.46 8.88 1tumA9 SER 66 HA 0.34 -0.00 0.72 -0.75 4.49 4.80 1tumA9 SER 66 HB2 0.13 0.17 -0.02 -0.04 3.95 4.19 1tumA9 SER 66 HB3 0.12 -0.12 -0.06 -0.04 3.93 3.83 1tumA9 LEU 67 H -0.31 0.11 0.11 -0.55 8.37 7.74 1tumA9 LEU 67 HA -0.93 0.08 0.58 -0.75 4.35 3.33 1tumA9 LEU 67 HB2 -0.79 0.02 0.09 -0.04 1.64 0.92 1tumA9 LEU 67 HB3 -0.31 -0.05 0.08 -0.04 1.64 1.32 1tumA9 LEU 67 HG -0.58 -0.02 -0.07 -0.04 1.64 0.94 1tumA9 LEU 67 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.63 1tumA9 LEU 67 HD23 -0.44 0.01 -0.13 -0.04 0.89 0.28 1tumA9 PHE 68 H -0.08 0.06 0.06 -0.55 8.34 7.83 1tumA9 PHE 68 HA -0.06 0.00 0.40 -0.75 4.62 4.21 1tumA9 PHE 68 HB2 -0.02 -0.04 0.03 -0.04 3.15 3.08 1tumA9 PHE 68 HB3 0.00 0.28 -0.17 -0.04 3.06 3.13 1tumA9 PHE 68 HD2 0.02 0.26 0.20 -0.04 7.28 7.72 1tumA9 PHE 68 HE2 -0.26 -0.06 -0.05 -0.04 7.38 6.97 1tumA9 PHE 68 HZ -0.35 0.01 -0.04 -0.04 7.32 6.90 1tumA9 GLU 69 H -0.24 0.65 -0.38 -0.55 8.60 8.08 1tumA9 GLU 69 HA -0.40 -0.01 0.27 -0.75 4.29 3.39 1tumA9 GLU 69 HB2 -1.77 0.06 -0.46 -0.04 2.09 -0.12 1tumA9 GLU 69 HB3 -0.86 -0.03 0.05 -0.04 1.99 1.10 1tumA9 GLU 69 HG2 -0.35 -0.04 0.17 -0.04 2.34 2.07 1tumA9 GLU 69 HG3 -0.36 -0.04 0.23 -0.04 2.34 2.12 1tumA9 LYS 70 H -0.31 0.30 0.22 -0.55 8.42 8.08 1tumA9 LYS 70 HA 0.22 0.12 0.66 -0.75 4.32 4.57 1tumA9 LYS 70 HB2 -0.42 -0.02 0.03 -0.04 1.87 1.42 1tumA9 LYS 70 HB3 -0.11 -0.01 -0.05 -0.04 1.79 1.58 1tumA9 LYS 70 HG2 -0.29 -0.04 -0.20 -0.04 1.46 0.90 1tumA9 LYS 70 HG3 -0.36 0.05 -0.16 -0.04 1.46 0.95 1tumA9 LYS 70 HD2 -2.14 -0.05 -0.09 -0.04 1.69 -0.63 1tumA9 LYS 70 HD3 -0.83 0.03 -0.10 -0.04 1.68 0.74 1tumA9 LYS 70 HE2 -0.56 0.02 -0.27 -0.04 2.99 2.15 1tumA9 LYS 70 HE3 -1.02 -0.05 -0.10 -0.04 2.99 1.78 1tumA9 LEU 71 H -0.01 0.18 0.19 -0.55 8.37 8.18 1tumA9 LEU 71 HA -0.15 0.26 0.84 -0.75 4.35 4.55 1tumA9 LEU 71 HB2 -0.07 -0.00 0.04 -0.04 1.64 1.57 1tumA9 LEU 71 HB3 -0.09 0.06 -0.19 -0.04 1.64 1.38 1tumA9 LEU 71 HG 0.26 -0.00 -0.01 -0.04 1.64 1.85 1tumA9 LEU 71 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.77 1tumA9 LEU 71 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 1tumA9 GLU 72 H -0.11 0.20 0.04 -0.55 8.60 8.19 1tumA9 GLU 72 HA 0.00 0.22 0.86 -0.75 4.29 4.62 1tumA9 GLU 72 HB2 -0.13 -0.08 -0.21 -0.04 2.09 1.63 1tumA9 GLU 72 HB3 0.02 -0.00 0.16 -0.04 1.99 2.12 1tumA9 GLU 72 HG2 0.05 0.04 -0.05 -0.04 2.34 2.34 1tumA9 GLU 72 HG3 -0.08 0.05 0.23 -0.04 2.34 2.50 1tumA9 TYR 73 H 0.21 0.13 0.09 -0.55 8.29 8.16 1tumA9 TYR 73 HA 0.08 0.06 0.69 -0.75 4.56 4.64 1tumA9 TYR 73 HB2 0.15 -0.08 0.15 -0.04 3.06 3.25 1tumA9 TYR 73 HB3 0.41 0.04 0.05 -0.04 2.98 3.43 1tumA9 TYR 73 HD2 0.05 0.04 0.09 -0.04 7.15 7.29 1tumA9 TYR 73 HE2 -0.02 0.03 0.11 -0.04 6.85 6.94 1tumA9 GLU 74 H 0.17 0.14 0.26 -0.55 8.60 8.62 1tumA9 GLU 74 HA -0.01 0.12 0.89 -0.75 4.29 4.54 1tumA9 GLU 74 HB2 -0.07 0.00 0.11 -0.04 2.09 2.09 1tumA9 GLU 74 HB3 -0.08 -0.02 0.10 -0.04 1.99 1.94 1tumA9 GLU 74 HG2 -0.37 0.15 -0.06 -0.04 2.34 2.02 1tumA9 GLU 74 HG3 -1.76 -0.02 0.03 -0.04 2.34 0.54 1tumA9 PHE 75 H 0.21 0.31 0.08 -0.55 8.34 8.38 1tumA9 PHE 75 HA -0.01 0.22 0.87 -0.75 4.62 4.95 1tumA9 PHE 75 HB2 -0.00 0.25 0.29 -0.04 3.15 3.65 1tumA9 PHE 75 HB3 -0.01 -0.11 0.11 -0.04 3.06 3.00 1tumA9 PHE 75 HD2 0.01 0.01 -0.22 -0.04 7.28 7.04 1tumA9 PHE 75 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.09 1tumA9 PHE 75 HZ -0.23 -0.04 -0.01 -0.04 7.32 6.99 1tumA9 PRO 76 HA 0.00 0.08 0.35 -0.51 4.44 4.36 1tumA9 PRO 76 HB2 0.04 0.05 -0.04 -0.04 2.28 2.30 1tumA9 PRO 76 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1tumA9 PRO 76 HG2 0.09 0.03 0.07 -0.04 2.03 2.18 1tumA9 PRO 76 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 1tumA9 PRO 76 HD2 0.22 0.08 0.23 -0.04 3.68 4.18 1tumA9 PRO 76 HD3 -0.17 0.19 0.22 -0.04 3.65 3.85 1tumA9 ASP 77 H 0.14 -0.08 -0.57 -0.55 8.40 7.34 1tumA9 ASP 77 HA 0.04 0.24 0.48 -0.75 4.63 4.64 1tumA9 ASP 77 HB2 0.05 -0.11 -0.19 -0.04 2.71 2.41 1tumA9 ASP 77 HB3 0.04 -0.02 0.16 -0.04 2.70 2.83 1tumA9 ARG 78 H 0.14 0.10 -0.20 -0.55 8.46 7.95 1tumA9 ARG 78 HA 0.03 0.25 0.78 -0.75 4.34 4.65 1tumA9 ARG 78 HB2 0.03 -0.13 -0.10 -0.04 1.90 1.66 1tumA9 ARG 78 HB3 -0.29 -0.03 0.15 -0.04 1.80 1.60 1tumA9 ARG 78 HG2 -0.20 -0.06 -0.05 -0.04 1.67 1.32 1tumA9 ARG 78 HG3 -0.11 0.02 -0.05 -0.04 1.67 1.49 1tumA9 ARG 78 HD2 0.00 0.40 0.21 -0.04 3.22 3.79 1tumA9 ARG 78 HD3 -0.01 -0.09 -0.17 -0.04 3.22 2.90 1tumA9 HIS 79 H 0.14 0.49 0.04 -0.55 8.41 8.53 1tumA9 HIS 79 HA 0.11 0.07 0.87 -0.75 4.63 4.92 1tumA9 HIS 79 HB2 0.05 0.29 0.21 -0.04 3.26 3.77 1tumA9 HIS 79 HB3 0.04 -0.16 0.26 -0.04 3.20 3.30 1tumA9 HIS 79 HD2 0.04 0.08 -0.03 -0.04 6.97 7.02 1tumA9 HIS 79 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 1tumA9 ILE 80 H 0.26 0.47 0.32 -0.55 8.25 8.74 1tumA9 ILE 80 HA 0.06 0.24 1.05 -0.75 4.18 4.77 1tumA9 ILE 80 HB 0.06 -0.00 0.06 -0.04 1.89 1.97 1tumA9 ILE 80 HG12 -0.10 -0.04 -0.10 -0.04 1.49 1.20 1tumA9 ILE 80 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.03 1tumA9 ILE 80 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.72 1tumA9 ILE 80 HD13 -0.07 0.05 -0.54 -0.04 0.88 0.28 1tumA9 THR 81 H 0.03 0.31 0.31 -0.55 8.28 8.38 1tumA9 THR 81 HA -0.09 0.24 1.04 -0.75 4.39 4.83 1tumA9 THR 81 HB 0.06 -0.25 0.22 -0.04 4.32 4.31 1tumA9 THR 81 HG23 -0.50 0.02 0.05 -0.04 1.22 0.75 1tumA9 LEU 82 H -0.17 0.44 0.19 -0.55 8.37 8.29 1tumA9 LEU 82 HA -0.08 0.16 1.11 -0.75 4.35 4.79 1tumA9 LEU 82 HB2 -0.12 0.00 -0.07 -0.04 1.64 1.41 1tumA9 LEU 82 HB3 -0.27 -0.05 0.24 -0.04 1.64 1.51 1tumA9 LEU 82 HG -0.25 0.04 0.07 -0.04 1.64 1.45 1tumA9 LEU 82 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.72 1tumA9 LEU 82 HD23 -1.07 -0.01 -0.06 -0.04 0.89 -0.30 1tumA9 TRP 83 H 0.20 0.04 0.05 -0.55 7.97 7.71 1tumA9 TRP 83 HA 0.08 -0.00 0.46 -0.75 4.62 4.40 1tumA9 TRP 83 HB2 0.17 0.00 0.17 -0.04 3.23 3.53 1tumA9 TRP 83 HB3 0.32 0.05 0.02 -0.04 3.23 3.58 1tumA9 TRP 83 HD1 0.03 -0.14 -0.09 -0.04 7.22 6.99 1tumA9 TRP 83 HE1 0.02 0.06 -0.07 -0.04 10.20 10.16 1tumA9 TRP 83 HE3 0.03 0.03 -0.06 -0.04 7.59 7.55 1tumA9 TRP 83 HZ2 0.02 0.05 -0.06 -0.04 7.44 7.41 1tumA9 TRP 83 HZ3 -0.00 0.02 -0.06 -0.04 7.13 7.04 1tumA9 TRP 83 HH2 0.02 0.04 -0.04 -0.04 7.19 7.16 1tumA9 PHE 84 H 0.37 0.23 0.46 -0.55 8.34 8.84 1tumA9 PHE 84 HA 0.27 -0.20 0.75 -0.75 4.62 4.69 1tumA9 PHE 84 HB2 0.36 0.42 0.43 -0.04 3.15 4.32 1tumA9 PHE 84 HB3 0.45 -0.05 0.28 -0.04 3.06 3.70 1tumA9 PHE 84 HD2 0.09 -0.08 0.16 -0.04 7.28 7.41 1tumA9 PHE 84 HE2 0.05 -0.04 0.03 -0.04 7.38 7.38 1tumA9 PHE 84 HZ -0.46 -0.00 -0.00 -0.04 7.32 6.81 1tumA9 TRP 85 H 0.50 0.30 -0.06 -0.55 7.97 8.17 1tumA9 TRP 85 HA 0.29 0.11 0.68 -0.75 4.62 4.95 1tumA9 TRP 85 HB2 0.15 0.03 0.00 -0.04 3.23 3.37 1tumA9 TRP 85 HB3 0.21 0.02 0.06 -0.04 3.23 3.47 1tumA9 TRP 85 HD1 0.17 -0.05 -0.09 -0.04 7.22 7.21 1tumA9 TRP 85 HE1 -0.14 -0.13 -0.08 -0.04 10.20 9.81 1tumA9 TRP 85 HE3 0.29 0.05 -0.41 -0.04 7.59 7.48 1tumA9 TRP 85 HZ2 -0.07 -0.08 -0.17 -0.04 7.44 7.08 1tumA9 TRP 85 HZ3 0.36 0.19 -0.41 -0.04 7.13 7.22 1tumA9 TRP 85 HH2 0.03 -0.00 -0.12 -0.04 7.19 7.06 1tumA9 LEU 86 H 0.32 0.50 0.42 -0.55 8.37 9.06 1tumA9 LEU 86 HA 0.27 0.16 0.37 -0.75 4.35 4.40 1tumA9 LEU 86 HB2 0.14 0.02 0.04 -0.04 1.64 1.80 1tumA9 LEU 86 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.57 1tumA9 LEU 86 HG -0.38 -0.06 -0.02 -0.04 1.64 1.14 1tumA9 LEU 86 HD13 0.11 -0.03 -0.14 -0.04 0.93 0.83 1tumA9 LEU 86 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1tumA9 VAL 87 H 0.31 0.48 0.39 -0.55 8.24 8.88 1tumA9 VAL 87 HA 0.28 0.26 0.80 -0.75 4.13 4.72 1tumA9 VAL 87 HB 0.41 0.30 0.16 -0.04 2.12 2.95 1tumA9 VAL 87 HG13 0.45 0.05 0.09 -0.04 0.97 1.52 1tumA9 VAL 87 HG23 0.47 -0.16 -0.03 -0.04 0.95 1.18 1tumA9 GLU 88 H 0.13 0.27 -0.11 -0.55 8.60 8.34 1tumA9 GLU 88 HA -0.02 0.40 0.58 -0.75 4.29 4.49 1tumA9 GLU 88 HB2 -0.02 -0.00 -0.18 -0.04 2.09 1.85 1tumA9 GLU 88 HB3 -0.07 -0.05 0.15 -0.04 1.99 1.98 1tumA9 GLU 88 HG2 0.03 0.22 0.20 -0.04 2.34 2.74 1tumA9 GLU 88 HG3 0.05 -0.02 -0.58 -0.04 2.34 1.75 1tumA9 ARG 89 H 0.01 -0.02 -0.00 -0.55 8.46 7.90 1tumA9 ARG 89 HA -0.35 0.23 0.46 -0.75 4.34 3.93 1tumA9 ARG 89 HB2 -0.12 0.09 0.11 -0.04 1.90 1.93 1tumA9 ARG 89 HB3 -0.02 0.04 -0.53 -0.04 1.80 1.25 1tumA9 ARG 89 HG2 -0.05 0.05 -0.12 -0.04 1.67 1.50 1tumA9 ARG 89 HG3 -0.06 -0.28 -0.23 -0.04 1.67 1.06 1tumA9 ARG 89 HD2 -0.11 0.05 0.02 -0.04 3.22 3.13 1tumA9 ARG 89 HD3 -0.11 -0.12 0.07 -0.04 3.22 3.02 1tumA9 TRP 90 H -0.09 0.09 0.02 -0.55 7.97 7.44 1tumA9 TRP 90 HA -0.17 -0.19 0.36 -0.75 4.62 3.87 1tumA9 TRP 90 HB2 -0.22 0.17 0.02 -0.04 3.23 3.16 1tumA9 TRP 90 HB3 0.03 -0.06 0.05 -0.04 3.23 3.21 1tumA9 TRP 90 HD1 -0.12 0.08 -1.65 -0.04 7.22 5.50 1tumA9 TRP 90 HE1 -0.15 0.36 -0.27 -0.04 10.20 10.10 1tumA9 TRP 90 HE3 0.13 -0.05 -0.11 -0.04 7.59 7.52 1tumA9 TRP 90 HZ2 -1.36 0.02 -0.08 -0.04 7.44 5.97 1tumA9 TRP 90 HZ3 0.22 0.37 -0.10 -0.04 7.13 7.58 1tumA9 TRP 90 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.04 1tumA9 GLU 91 H -0.05 -0.07 0.20 -0.55 8.60 8.13 1tumA9 GLU 91 HA -0.01 0.11 0.62 -0.75 4.29 4.26 1tumA9 GLU 91 HB2 -0.07 0.03 0.16 -0.04 2.09 2.16 1tumA9 GLU 91 HB3 -0.13 -0.15 0.26 -0.04 1.99 1.93 1tumA9 GLU 91 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 1tumA9 GLU 91 HG3 -0.01 0.02 -0.19 -0.04 2.34 2.12 1tumA9 GLY 92 H 0.05 0.11 0.13 -0.55 8.43 8.17 1tumA9 GLY 92 HA2 0.12 -0.01 0.37 -0.51 4.01 3.98 1tumA9 GLY 92 HA3 0.09 -0.01 0.35 -0.51 4.01 3.93 1tumA9 GLU 93 H 0.05 0.12 0.39 -0.55 8.60 8.61 1tumA9 GLU 93 HA 0.02 0.10 0.77 -0.75 4.29 4.43 1tumA9 GLU 93 HB2 -0.16 0.02 0.11 -0.04 2.09 2.02 1tumA9 GLU 93 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1tumA9 GLU 93 HG2 -0.06 -0.05 0.13 -0.04 2.34 2.32 1tumA9 GLU 93 HG3 -0.13 0.26 -0.16 -0.04 2.34 2.27 1tumA9 PRO 94 HA -0.90 0.03 0.41 -0.51 4.44 3.46 1tumA9 PRO 94 HB2 -0.92 -0.15 0.17 -0.04 2.28 1.34 1tumA9 PRO 94 HB3 -1.88 0.02 0.10 -0.04 2.02 0.21 1tumA9 PRO 94 HG2 -2.83 0.13 0.00 -0.04 2.03 -0.71 1tumA9 PRO 94 HG3 -2.12 -0.01 0.03 -0.04 2.03 -0.10 1tumA9 PRO 94 HD2 -0.58 0.15 0.15 -0.04 3.68 3.37 1tumA9 PRO 94 HD3 -0.44 0.17 0.19 -0.04 3.65 3.53 1tumA9 TRP 95 H 0.24 -0.08 0.20 -0.55 7.97 7.78 1tumA9 TRP 95 HA -0.05 0.13 0.38 -0.75 4.62 4.32 1tumA9 TRP 95 HB2 -0.01 0.07 0.33 -0.04 3.23 3.58 1tumA9 TRP 95 HB3 -0.05 0.20 0.03 -0.04 3.23 3.37 1tumA9 TRP 95 HD1 0.05 -0.15 -0.13 -0.04 7.22 6.95 1tumA9 TRP 95 HE1 0.19 -0.01 -0.15 -0.04 10.20 10.18 1tumA9 TRP 95 HE3 0.02 0.01 -0.34 -0.04 7.59 7.23 1tumA9 TRP 95 HZ2 0.18 0.05 -0.10 -0.04 7.44 7.53 1tumA9 TRP 95 HZ3 0.02 0.01 -0.10 -0.04 7.13 7.02 1tumA9 TRP 95 HH2 0.06 -0.01 -0.01 -0.04 7.19 7.19 1tumA9 GLY 96 H 0.26 -0.21 0.22 -0.55 8.43 8.16 1tumA9 GLY 96 HA2 -0.17 0.27 0.80 -0.51 4.01 4.39 1tumA9 GLY 96 HA3 0.14 0.01 0.36 -0.51 4.01 4.01 1tumA9 LYS 97 H 0.27 -0.14 0.08 -0.55 8.42 8.08 1tumA9 LYS 97 HA 0.05 -0.32 0.29 -0.75 4.32 3.59 1tumA9 LYS 97 HB2 -0.02 0.02 -0.34 -0.04 1.87 1.49 1tumA9 LYS 97 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.61 1tumA9 LYS 97 HG2 0.53 -0.09 -0.02 -0.04 1.46 1.84 1tumA9 LYS 97 HG3 0.22 -0.03 -0.13 -0.04 1.46 1.48 1tumA9 LYS 97 HD2 0.05 0.13 -0.37 -0.04 1.69 1.45 1tumA9 LYS 97 HD3 -0.01 0.27 -0.35 -0.04 1.68 1.55 1tumA9 LYS 97 HE2 0.33 -0.19 -0.12 -0.04 2.99 2.97 1tumA9 LYS 97 HE3 0.12 0.06 -0.12 -0.04 2.99 3.01 1tumA9 GLU 98 H 0.01 -0.26 0.01 -0.55 8.60 7.81 1tumA9 GLU 98 HA -0.01 0.37 0.54 -0.75 4.29 4.43 1tumA9 GLU 98 HB2 -0.00 -0.02 -0.42 -0.04 2.09 1.61 1tumA9 GLU 98 HB3 -0.00 -0.25 0.15 -0.04 1.99 1.85 1tumA9 GLU 98 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.22 1tumA9 GLU 98 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.22 1tumA9 GLY 99 H -0.02 -0.02 0.10 -0.55 8.43 7.95 1tumA9 GLY 99 HA2 -0.01 0.34 0.80 -0.51 4.01 4.63 1tumA9 GLY 99 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.74 1tumA9 GLN 100 H -0.03 -0.18 -0.19 -0.55 8.47 7.52 1tumA9 GLN 100 HA -0.07 0.13 0.44 -0.75 4.36 4.10 1tumA9 GLN 100 HB2 -0.10 0.02 0.10 -0.04 2.15 2.14 1tumA9 GLN 100 HB3 -0.06 -0.13 0.09 -0.04 2.02 1.88 1tumA9 GLN 100 HG2 -0.09 0.01 -0.27 -0.04 2.40 2.01 1tumA9 GLN 100 HG3 -0.18 -0.11 -0.33 -0.04 2.39 1.74 1tumA9 GLN 100 HE21 -0.06 -0.10 -0.06 -0.04 6.97 6.70 1tumA9 GLN 100 HE22 -0.12 0.20 0.02 -0.04 7.69 7.75 1tumA9 PRO 101 HA -0.13 0.17 0.38 -0.51 4.44 4.35 1tumA9 PRO 101 HB2 -0.22 0.05 -0.13 -0.04 2.28 1.94 1tumA9 PRO 101 HB3 -0.14 0.06 0.04 -0.04 2.02 1.94 1tumA9 PRO 101 HG2 -0.16 -0.05 0.04 -0.04 2.03 1.82 1tumA9 PRO 101 HG3 -0.11 0.07 0.05 -0.04 2.03 1.99 1tumA9 PRO 101 HD2 -0.14 -0.04 0.17 -0.04 3.68 3.64 1tumA9 PRO 101 HD3 -0.10 0.17 0.18 -0.04 3.65 3.87 1tumA9 GLY 102 H -0.31 -0.08 -0.16 -0.55 8.43 7.33 1tumA9 GLY 102 HA2 -0.61 -0.05 -0.01 -0.51 4.01 2.83 1tumA9 GLY 102 HA3 -1.03 0.06 0.25 -0.51 4.01 2.77 1tumA9 GLU 103 H -0.57 0.31 -0.57 -0.55 8.60 7.23 1tumA9 GLU 103 HA -0.52 0.14 0.69 -0.75 4.29 3.83 1tumA9 GLU 103 HB2 -0.18 0.06 -0.05 -0.04 2.09 1.88 1tumA9 GLU 103 HB3 -0.32 0.08 -0.24 -0.04 1.99 1.47 1tumA9 GLU 103 HG2 -0.26 -0.04 0.08 -0.04 2.34 2.08 1tumA9 GLU 103 HG3 -0.10 0.06 -0.03 -0.04 2.34 2.23 1tumA9 TRP 104 H -0.37 0.13 0.07 -0.55 7.97 7.25 1tumA9 TRP 104 HA 0.38 0.05 -0.03 -0.75 4.62 4.27 1tumA9 TRP 104 HB2 0.22 0.01 0.04 -0.04 3.23 3.45 1tumA9 TRP 104 HB3 0.32 -0.08 -0.03 -0.04 3.23 3.39 1tumA9 TRP 104 HD1 0.37 -0.01 -0.11 -0.04 7.22 7.43 1tumA9 TRP 104 HE1 -1.07 0.01 -0.01 -0.04 10.20 9.09 1tumA9 TRP 104 HE3 0.16 -0.03 0.00 -0.04 7.59 7.68 1tumA9 TRP 104 HZ2 -0.00 0.08 0.04 -0.04 7.44 7.51 1tumA9 TRP 104 HZ3 0.10 -0.01 -0.00 -0.04 7.13 7.18 1tumA9 TRP 104 HH2 0.09 0.01 -0.01 -0.04 7.19 7.24 1tumA9 MET 105 H 0.36 0.11 0.16 -0.55 8.47 8.55 1tumA9 MET 105 HA 0.16 0.23 0.97 -0.75 4.52 5.13 1tumA9 MET 105 HB2 0.13 0.22 0.12 -0.04 2.15 2.58 1tumA9 MET 105 HB3 0.17 -0.21 0.22 -0.04 2.03 2.16 1tumA9 MET 105 HG2 0.06 0.12 -0.00 -0.04 2.63 2.77 1tumA9 MET 105 HG3 0.06 -0.04 -0.07 -0.04 2.56 2.47 1tumA9 MET 105 HE3 0.06 0.02 -0.06 -0.04 2.10 2.08 1tumA9 SER 106 H 0.13 0.29 0.02 -0.55 8.46 8.36 1tumA9 SER 106 HA 0.11 -0.06 0.46 -0.75 4.49 4.25 1tumA9 SER 106 HB2 0.07 0.08 0.18 -0.04 3.95 4.24 1tumA9 SER 106 HB3 0.09 -0.02 0.04 -0.04 3.93 4.00 1tumA9 LEU 107 H 0.11 0.48 -0.01 -0.55 8.37 8.40 1tumA9 LEU 107 HA 0.07 0.13 0.52 -0.75 4.35 4.32 1tumA9 LEU 107 HB2 0.13 -0.03 -0.01 -0.04 1.64 1.69 1tumA9 LEU 107 HB3 0.11 -0.08 0.06 -0.04 1.64 1.69 1tumA9 LEU 107 HG 0.09 0.04 -0.05 -0.04 1.64 1.67 1tumA9 LEU 107 HD13 0.18 -0.07 -0.04 -0.04 0.93 0.95 1tumA9 LEU 107 HD23 0.05 -0.03 -0.68 -0.04 0.89 0.20 1tumA9 VAL 108 H 0.07 0.00 -0.03 -0.55 8.24 7.73 1tumA9 VAL 108 HA 0.03 -0.14 0.27 -0.75 4.13 3.54 1tumA9 VAL 108 HB 0.03 0.36 0.48 -0.04 2.12 2.94 1tumA9 VAL 108 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1tumA9 VAL 108 HG23 0.03 -0.04 -0.36 -0.04 0.95 0.54 1tumA9 GLY 109 H 0.01 0.02 0.05 -0.55 8.43 7.97 1tumA9 GLY 109 HA2 -0.01 0.11 0.40 -0.51 4.01 4.01 1tumA9 GLY 109 HA3 -0.00 0.10 0.33 -0.51 4.01 3.93 1tumA9 LEU 110 H -0.02 -0.06 -0.01 -0.55 8.37 7.73 1tumA9 LEU 110 HA 0.02 -0.04 0.19 -0.75 4.35 3.76 1tumA9 LEU 110 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.59 1tumA9 LEU 110 HB3 -0.17 -0.05 -0.15 -0.04 1.64 1.22 1tumA9 LEU 110 HG 0.04 0.00 0.05 -0.04 1.64 1.69 1tumA9 LEU 110 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1tumA9 LEU 110 HD23 -0.80 -0.01 0.02 -0.04 0.89 0.05 1tumA9 ASN 111 H 0.01 -0.21 0.16 -0.55 8.53 7.95 1tumA9 ASN 111 HA -0.01 0.38 0.79 -0.75 4.76 5.17 1tumA9 ASN 111 HB2 0.02 0.19 -0.14 -0.04 2.88 2.91 1tumA9 ASN 111 HB3 0.04 -0.27 0.04 -0.04 2.79 2.55 1tumA9 ASN 111 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1tumA9 ASN 111 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1tumA9 ALA 112 H -0.01 -0.07 0.11 -0.55 8.40 7.88 1tumA9 ALA 112 HA 0.09 -0.01 0.34 -0.75 4.34 4.00 1tumA9 ALA 112 HB3 0.03 0.12 -0.02 -0.04 1.41 1.50 1tumA9 ASP 113 H 0.07 -0.05 -0.84 -0.55 8.40 7.04 1tumA9 ASP 113 HA 0.07 0.19 0.52 -0.75 4.63 4.66 1tumA9 ASP 113 HB2 0.05 0.05 0.01 -0.04 2.71 2.78 1tumA9 ASP 113 HB3 0.06 -0.02 -0.10 -0.04 2.70 2.60 1tumA9 ASP 114 H 0.16 -0.11 -0.14 -0.55 8.40 7.76 1tumA9 ASP 114 HA 0.07 0.03 0.79 -0.75 4.63 4.77 1tumA9 ASP 114 HB2 0.19 -0.07 0.03 -0.04 2.71 2.82 1tumA9 ASP 114 HB3 0.12 0.02 -0.06 -0.04 2.70 2.74 1tumA9 PHE 115 H 0.33 -0.14 -0.36 -0.55 8.34 7.61 1tumA9 PHE 115 HA 0.02 0.27 0.79 -0.75 4.62 4.95 1tumA9 PHE 115 HB2 0.09 -0.24 0.09 -0.04 3.15 3.05 1tumA9 PHE 115 HB3 0.17 0.15 -0.03 -0.04 3.06 3.30 1tumA9 PHE 115 HD2 0.26 -0.15 -0.04 -0.04 7.28 7.32 1tumA9 PHE 115 HE2 0.32 -0.05 0.00 -0.04 7.38 7.61 1tumA9 PHE 115 HZ 0.16 -0.13 -0.04 -0.04 7.32 7.27 1tumA9 PRO 116 HA 0.07 0.17 0.43 -0.51 4.44 4.60 1tumA9 PRO 116 HB2 0.15 -0.18 -0.01 -0.04 2.28 2.20 1tumA9 PRO 116 HB3 0.01 0.07 0.10 -0.04 2.02 2.17 1tumA9 PRO 116 HG2 -0.16 -0.08 0.07 -0.04 2.03 1.83 1tumA9 PRO 116 HG3 -0.24 0.01 -0.04 -0.04 2.03 1.72 1tumA9 PRO 116 HD2 -0.00 0.13 0.32 -0.04 3.68 4.08 1tumA9 PRO 116 HD3 -0.33 0.10 0.14 -0.04 3.65 3.52 1tumA9 PRO 117 HA 0.14 0.13 0.31 -0.51 4.44 4.51 1tumA9 PRO 117 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 1tumA9 PRO 117 HB3 0.08 0.07 0.09 -0.04 2.02 2.23 1tumA9 PRO 117 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 1tumA9 PRO 117 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 1tumA9 PRO 117 HD2 0.07 0.04 0.23 -0.04 3.68 3.98 1tumA9 PRO 117 HD3 0.08 0.30 0.24 -0.04 3.65 4.22 1tumA9 ALA 118 H 0.14 0.12 -0.26 -0.55 8.40 7.86 1tumA9 ALA 118 HA 0.07 0.06 0.33 -0.75 4.34 4.04 1tumA9 ALA 118 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 1tumA9 ASN 119 H 0.35 0.26 -0.51 -0.55 8.53 8.09 1tumA9 ASN 119 HA 0.24 0.12 0.76 -0.75 4.76 5.13 1tumA9 ASN 119 HB2 0.52 0.12 0.09 -0.04 2.88 3.56 1tumA9 ASN 119 HB3 0.13 -0.13 0.21 -0.04 2.79 2.95 1tumA9 ASN 119 HD21 0.38 -0.04 -0.18 -0.04 7.03 7.15 1tumA9 ASN 119 HD22 -0.02 0.01 -0.11 -0.04 7.74 7.57 1tumA9 GLU 120 H 0.25 0.50 -0.40 -0.55 8.60 8.40 1tumA9 GLU 120 HA 0.10 0.04 0.41 -0.75 4.29 4.09 1tumA9 GLU 120 HB2 0.17 0.12 0.14 -0.04 2.09 2.48 1tumA9 GLU 120 HB3 0.07 -0.05 -0.07 -0.04 1.99 1.90 1tumA9 GLU 120 HG2 0.10 -0.03 0.03 -0.04 2.34 2.39 1tumA9 GLU 120 HG3 0.12 0.06 0.15 -0.04 2.34 2.63 1tumA9 PRO 121 HA -0.07 0.13 0.36 -0.51 4.44 4.35 1tumA9 PRO 121 HB2 -0.11 -0.02 -0.04 -0.04 2.28 2.06 1tumA9 PRO 121 HB3 -0.16 0.08 0.10 -0.04 2.02 2.00 1tumA9 PRO 121 HG2 -0.11 -0.02 0.04 -0.04 2.03 1.90 1tumA9 PRO 121 HG3 -0.36 0.10 0.07 -0.04 2.03 1.81 1tumA9 PRO 121 HD2 0.15 -0.04 -0.08 -0.04 3.68 3.67 1tumA9 PRO 121 HD3 0.15 0.20 0.16 -0.04 3.65 4.12 1tumA9 VAL 122 H -0.06 0.16 -0.41 -0.55 8.24 7.37 1tumA9 VAL 122 HA -0.18 0.24 0.79 -0.75 4.13 4.22 1tumA9 VAL 122 HB -0.37 -0.01 0.03 -0.04 2.12 1.74 1tumA9 VAL 122 HG13 -1.39 0.01 -0.15 -0.04 0.97 -0.59 1tumA9 VAL 122 HG23 -0.24 0.01 -0.28 -0.04 0.95 0.40 1tumA9 ILE 123 H -0.06 0.46 0.02 -0.55 8.25 8.12 1tumA9 ILE 123 HA -0.21 -0.04 0.46 -0.75 4.18 3.63 1tumA9 ILE 123 HB 0.10 0.42 0.18 -0.04 1.89 2.55 1tumA9 ILE 123 HG12 -0.11 -0.03 0.05 -0.04 1.49 1.36 1tumA9 ILE 123 HG13 0.33 0.09 0.02 -0.04 1.21 1.61 1tumA9 ILE 123 HG23 0.04 0.01 -0.14 -0.04 0.93 0.79 1tumA9 ILE 123 HD13 -0.71 -0.06 0.08 -0.04 0.88 0.14 1tumA9 ALA 124 H -0.05 0.24 -0.76 -0.55 8.40 7.28 1tumA9 ALA 124 HA -0.02 0.04 0.33 -0.75 4.34 3.94 1tumA9 ALA 124 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 1tumA9 LYS 125 H -0.05 0.34 -0.52 -0.55 8.42 7.64 1tumA9 LYS 125 HA -0.01 0.12 0.52 -0.75 4.32 4.20 1tumA9 LYS 125 HB2 0.13 0.19 0.15 -0.04 1.87 2.30 1tumA9 LYS 125 HB3 0.17 -0.02 -0.00 -0.04 1.79 1.90 1tumA9 LYS 125 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 1tumA9 LYS 125 HG3 -0.13 -0.01 0.05 -0.04 1.46 1.33 1tumA9 LYS 125 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1tumA9 LYS 125 HD3 -0.04 0.02 -0.10 -0.04 1.68 1.51 1tumA9 LYS 125 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1tumA9 LYS 125 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1tumA9 LEU 126 H -0.08 0.28 -0.10 -0.55 8.37 7.92 1tumA9 LEU 126 HA -0.11 0.05 0.41 -0.75 4.35 3.94 1tumA9 LEU 126 HB2 -0.27 0.06 0.04 -0.04 1.64 1.42 1tumA9 LEU 126 HB3 -0.23 -0.11 0.03 -0.04 1.64 1.29 1tumA9 LEU 126 HG -0.36 -0.05 0.02 -0.04 1.64 1.21 1tumA9 LEU 126 HD13 -0.39 -0.00 -0.08 -0.04 0.93 0.41 1tumA9 LEU 126 HD23 -0.37 0.07 -0.04 -0.04 0.89 0.51 1tumA9 LYS 127 H -0.06 0.32 -0.76 -0.55 8.42 7.37 1tumA9 LYS 127 HA -0.03 -0.13 0.10 -0.75 4.32 3.51 1tumA9 LYS 127 HB2 -0.02 0.16 -0.07 -0.04 1.87 1.90 1tumA9 LYS 127 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.71 1tumA9 LYS 127 HG2 -0.04 -0.11 -0.16 -0.04 1.46 1.11 1tumA9 LYS 127 HG3 -0.03 -0.08 0.16 -0.04 1.46 1.48 1tumA9 LYS 127 HD2 0.01 0.19 -0.10 -0.04 1.69 1.74 1tumA9 LYS 127 HD3 0.01 -0.09 -0.14 -0.04 1.68 1.42 1tumA9 LYS 127 HE2 0.00 -0.06 0.00 -0.04 2.99 2.89 1tumA9 LYS 127 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 1tumA9 ARG 128 H -0.03 0.27 -0.73 -0.55 8.46 7.42 1tumA9 ARG 128 HA -0.01 0.10 0.58 -0.75 4.34 4.25 1tumA9 ARG 128 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.85 1tumA9 ARG 128 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1tumA9 ARG 128 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.52 1tumA9 ARG 128 HG3 -0.01 0.01 0.14 -0.04 1.67 1.77 1tumA9 ARG 128 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1tumA9 ARG 128 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1tumA9 LEU 129 H -0.04 0.08 -0.29 -0.55 8.37 7.58 1tumA9 LEU 129 HA -0.02 -0.00 0.16 -0.75 4.35 3.73 1tumA9 LEU 129 HB2 -0.08 0.03 0.22 -0.04 1.64 1.77 1tumA9 LEU 129 HB3 -0.05 -0.27 0.14 -0.04 1.64 1.41 1tumA9 LEU 129 HG -0.05 0.03 0.07 -0.04 1.64 1.65 1tumA9 LEU 129 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.80 1tumA9 LEU 129 HD23 -0.12 -0.05 0.05 -0.04 0.89 0.73