============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 9 0.840 -9.033 -6.407 9.864 -99.200 -91.000 PHE 24 1.000 -10.957 -3.138 -1.394 -99.200 -91.000 TYR 28 0.840 -10.040 -10.691 -11.029 -99.200 -91.000 TYR 30 0.840 -2.884 -20.233 -12.765 -99.200 -91.000 PHE 43 1.000 -4.851 -2.074 -9.943 -99.200 -91.000 TYR 45 0.840 -9.453 2.062 -1.447 -99.200 -91.000 TYR 57 0.840 -8.322 16.527 -2.481 -99.200 -91.000 TYR 62 0.840 2.196 6.007 -2.006 -99.200 -91.000 TYR 63 0.840 -3.787 1.826 -7.535 -99.200 -91.000 TYR 71 0.840 10.023 -23.454 -4.000 -99.200 -91.000 TRP 76 1.040 14.304 -21.287 8.917 -99.200 -91.000 TRP6 76 1.020 15.707 -22.464 10.387 -99.200 -91.000 TYR 80 0.840 12.306 -14.324 8.267 -99.200 -91.000 TYR 87 0.840 7.716 5.268 -7.468 -99.200 -91.000 PHE 90 1.000 2.538 14.805 -5.769 -99.200 -91.000 TYR 95 0.840 -5.161 24.894 -9.949 -99.200 -91.000 TYR 98 0.840 -0.682 16.113 -12.781 -99.200 -91.000 TYR 105 0.840 11.691 5.446 -3.576 -99.200 -91.000 PHE 107 1.000 12.386 -1.440 1.720 -99.200 -91.000 TYR 109 0.840 11.406 -5.100 5.572 -99.200 -91.000 PHE 115 1.000 -0.776 -22.890 8.801 -99.200 -91.000 PHE 125 1.000 3.431 -15.857 11.040 -99.200 -91.000 TYR 127 0.840 6.525 -10.386 12.068 -99.200 -91.000 TRP 140 1.040 -3.467 -8.703 10.496 -99.200 -91.000 TRP6 140 1.020 -3.255 -11.028 10.242 -99.200 -91.000 TYR 146 0.840 -4.445 -21.656 -1.106 -99.200 -91.000 PHE 148 1.000 -14.966 -25.806 -5.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ormA9 ALA 1 H -0.58 0.00 -0.08 -0.55 8.40 7.19 1ormA9 ALA 1 HA -0.18 -0.01 0.15 -0.75 4.34 3.54 1ormA9 ALA 1 HB3 0.09 -0.04 -0.21 -0.04 1.41 1.21 1ormA9 THR 2 H -0.04 0.80 0.30 -0.55 8.28 8.79 1ormA9 THR 2 HA -0.06 0.15 0.67 -0.75 4.39 4.39 1ormA9 THR 2 HB -0.08 -0.01 0.22 -0.04 4.32 4.41 1ormA9 THR 2 HG23 -0.09 0.03 -0.21 -0.04 1.22 0.92 1ormA9 SER 3 H -0.06 0.07 0.09 -0.55 8.46 8.01 1ormA9 SER 3 HA -0.06 0.25 0.58 -0.75 4.49 4.50 1ormA9 SER 3 HB2 -0.07 -0.04 0.18 -0.04 3.95 3.97 1ormA9 SER 3 HB3 -0.12 -0.15 0.23 -0.04 3.93 3.85 1ormA9 THR 4 H -0.02 0.45 -0.46 -0.55 8.28 7.70 1ormA9 THR 4 HA 0.01 -0.13 0.16 -0.75 4.39 3.67 1ormA9 THR 4 HB 0.07 -0.00 -0.03 -0.04 4.32 4.33 1ormA9 THR 4 HG23 0.05 0.04 -0.09 -0.04 1.22 1.19 1ormA9 VAL 5 H 0.07 0.09 -0.40 -0.55 8.24 7.45 1ormA9 VAL 5 HA 0.02 0.19 0.65 -0.75 4.13 4.24 1ormA9 VAL 5 HB 0.03 -0.16 0.12 -0.04 2.12 2.07 1ormA9 VAL 5 HG13 0.02 0.04 0.03 -0.04 0.97 1.02 1ormA9 VAL 5 HG23 -0.03 0.07 -0.19 -0.04 0.95 0.76 1ormA9 THR 6 H 0.04 0.24 0.02 -0.55 8.28 8.04 1ormA9 THR 6 HA 0.04 0.05 0.81 -0.75 4.39 4.53 1ormA9 THR 6 HB 0.06 0.29 -0.09 -0.04 4.32 4.54 1ormA9 THR 6 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.12 1ormA9 GLY 7 H 0.00 0.18 0.14 -0.55 8.43 8.21 1ormA9 GLY 7 HA2 0.02 0.07 0.55 -0.51 4.01 4.13 1ormA9 GLY 7 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 1ormA9 GLY 8 H 0.02 0.13 0.11 -0.55 8.43 8.14 1ormA9 GLY 8 HA2 0.07 0.14 0.46 -0.51 4.01 4.17 1ormA9 GLY 8 HA3 -0.15 0.01 0.42 -0.51 4.01 3.77 1ormA9 TYR 9 H -0.43 0.28 0.22 -0.55 8.29 7.81 1ormA9 TYR 9 HA -0.03 0.08 0.59 -0.75 4.56 4.44 1ormA9 TYR 9 HB2 0.01 0.04 0.08 -0.04 3.06 3.14 1ormA9 TYR 9 HB3 0.01 0.21 -0.13 -0.04 2.98 3.03 1ormA9 TYR 9 HD2 0.03 0.02 -0.43 -0.04 7.15 6.73 1ormA9 TYR 9 HE2 0.14 -0.01 -0.09 -0.04 6.85 6.85 1ormA9 ALA 10 H 0.07 0.51 0.31 -0.55 8.40 8.74 1ormA9 ALA 10 HA -0.14 0.44 1.01 -0.75 4.34 4.89 1ormA9 ALA 10 HB3 -0.08 0.00 -0.07 -0.04 1.41 1.23 1ormA9 GLN 11 H 0.10 0.02 0.28 -0.55 8.47 8.32 1ormA9 GLN 11 HA 0.17 0.15 0.68 -0.75 4.36 4.60 1ormA9 GLN 11 HB2 0.29 0.09 0.08 -0.04 2.15 2.57 1ormA9 GLN 11 HB3 0.15 -0.12 0.07 -0.04 2.02 2.08 1ormA9 GLN 11 HG2 0.07 -0.05 -0.22 -0.04 2.40 2.16 1ormA9 GLN 11 HG3 0.10 -0.08 0.03 -0.04 2.39 2.40 1ormA9 GLN 11 HE21 0.03 -0.05 -0.11 -0.04 6.97 6.80 1ormA9 GLN 11 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1ormA9 SER 12 H 0.07 0.17 0.09 -0.55 8.46 8.24 1ormA9 SER 12 HA 0.03 0.38 1.03 -0.75 4.49 5.17 1ormA9 SER 12 HB2 0.03 0.02 -0.07 -0.04 3.95 3.90 1ormA9 SER 12 HB3 0.04 -0.10 0.03 -0.04 3.93 3.86 1ormA9 ASP 13 H 0.03 0.45 0.01 -0.55 8.40 8.34 1ormA9 ASP 13 HA 0.02 0.16 0.81 -0.75 4.63 4.87 1ormA9 ASP 13 HB2 0.02 -0.06 -0.21 -0.04 2.71 2.43 1ormA9 ASP 13 HB3 0.01 -0.04 -0.24 -0.04 2.70 2.39 1ormA9 ALA 14 H 0.01 0.21 -0.21 -0.55 8.40 7.86 1ormA9 ALA 14 HA 0.01 -0.08 0.29 -0.75 4.34 3.80 1ormA9 ALA 14 HB3 0.02 0.03 -0.16 -0.04 1.41 1.26 1ormA9 GLN 15 H 0.00 0.10 -0.02 -0.55 8.47 8.01 1ormA9 GLN 15 HA 0.00 0.08 0.38 -0.75 4.36 4.06 1ormA9 GLN 15 HB2 0.01 -0.07 -0.39 -0.04 2.15 1.66 1ormA9 GLN 15 HB3 0.00 0.04 0.23 -0.04 2.02 2.25 1ormA9 GLN 15 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 1ormA9 GLN 15 HG3 0.00 0.06 -0.02 -0.04 2.39 2.39 1ormA9 GLN 15 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1ormA9 GLN 15 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1ormA9 GLY 16 H 0.00 0.58 -0.05 -0.55 8.43 8.42 1ormA9 GLY 16 HA2 0.00 0.16 0.64 -0.51 4.01 4.31 1ormA9 GLY 16 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 1ormA9 GLN 17 H 0.01 0.21 -0.02 -0.55 8.47 8.13 1ormA9 GLN 17 HA 0.01 -0.02 0.49 -0.75 4.36 4.09 1ormA9 GLN 17 HB2 0.00 0.06 -0.36 -0.04 2.15 1.82 1ormA9 GLN 17 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1ormA9 GLN 17 HG2 0.01 0.10 -0.05 -0.04 2.40 2.42 1ormA9 GLN 17 HG3 0.01 -0.04 0.10 -0.04 2.39 2.41 1ormA9 GLN 17 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 1ormA9 GLN 17 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 1ormA9 MET 18 H 0.01 0.05 -0.01 -0.55 8.47 7.98 1ormA9 MET 18 HA 0.01 0.08 0.34 -0.75 4.52 4.20 1ormA9 MET 18 HB2 0.02 -0.06 -0.06 -0.04 2.15 2.00 1ormA9 MET 18 HB3 0.02 -0.07 -0.09 -0.04 2.03 1.85 1ormA9 MET 18 HG2 0.03 -0.00 -0.18 -0.04 2.63 2.44 1ormA9 MET 18 HG3 0.02 0.06 -0.00 -0.04 2.56 2.60 1ormA9 MET 18 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1ormA9 ASN 19 H 0.02 0.00 -0.36 -0.55 8.53 7.64 1ormA9 ASN 19 HA 0.01 0.16 0.39 -0.75 4.76 4.57 1ormA9 ASN 19 HB2 0.02 0.32 0.15 -0.04 2.88 3.33 1ormA9 ASN 19 HB3 0.02 -0.20 -0.06 -0.04 2.79 2.51 1ormA9 ASN 19 HD21 0.01 0.09 0.11 -0.04 7.03 7.20 1ormA9 ASN 19 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.63 1ormA9 LYS 20 H 0.03 0.22 0.07 -0.55 8.42 8.18 1ormA9 LYS 20 HA 0.02 0.03 0.50 -0.75 4.32 4.12 1ormA9 LYS 20 HB2 0.02 -0.03 -0.40 -0.04 1.87 1.42 1ormA9 LYS 20 HB3 0.03 0.08 -0.05 -0.04 1.79 1.80 1ormA9 LYS 20 HG2 0.01 -0.06 0.15 -0.04 1.46 1.52 1ormA9 LYS 20 HG3 0.01 0.15 0.31 -0.04 1.46 1.89 1ormA9 LYS 20 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1ormA9 LYS 20 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1ormA9 LYS 20 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1ormA9 LYS 20 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1ormA9 MET 21 H 0.03 0.12 0.19 -0.55 8.47 8.27 1ormA9 MET 21 HA 0.04 0.00 0.48 -0.75 4.52 4.28 1ormA9 MET 21 HB2 0.06 0.28 0.18 -0.04 2.15 2.63 1ormA9 MET 21 HB3 0.06 -0.26 0.24 -0.04 2.03 2.03 1ormA9 MET 21 HG2 0.02 -0.03 0.15 -0.04 2.63 2.74 1ormA9 MET 21 HG3 0.02 0.01 0.13 -0.04 2.56 2.68 1ormA9 MET 21 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.98 1ormA9 GLY 22 H 0.02 0.06 0.10 -0.55 8.43 8.06 1ormA9 GLY 22 HA2 0.07 0.10 0.49 -0.51 4.01 4.16 1ormA9 GLY 22 HA3 0.10 0.07 0.35 -0.51 4.01 4.02 1ormA9 GLY 23 H -0.03 0.22 0.15 -0.55 8.43 8.23 1ormA9 GLY 23 HA2 -0.60 0.31 0.87 -0.51 4.01 4.07 1ormA9 GLY 23 HA3 -0.24 -0.02 0.29 -0.51 4.01 3.53 1ormA9 PHE 24 H -0.93 0.23 0.16 -0.55 8.34 7.26 1ormA9 PHE 24 HA -0.07 0.13 0.92 -0.75 4.62 4.85 1ormA9 PHE 24 HB2 -0.04 0.07 0.03 -0.04 3.15 3.16 1ormA9 PHE 24 HB3 -0.06 0.04 -0.07 -0.04 3.06 2.92 1ormA9 PHE 24 HD2 -0.09 0.01 -0.44 -0.04 7.28 6.72 1ormA9 PHE 24 HE2 0.07 0.02 -0.07 -0.04 7.38 7.36 1ormA9 PHE 24 HZ 0.11 0.04 0.00 -0.04 7.32 7.43 1ormA9 ASN 25 H 0.12 0.12 0.05 -0.55 8.53 8.26 1ormA9 ASN 25 HA 0.01 0.15 0.70 -0.75 4.76 4.86 1ormA9 ASN 25 HB2 0.00 0.07 -0.09 -0.04 2.88 2.81 1ormA9 ASN 25 HB3 -0.06 -0.01 -0.04 -0.04 2.79 2.64 1ormA9 ASN 25 HD21 0.04 0.02 -0.42 -0.04 7.03 6.63 1ormA9 ASN 25 HD22 0.02 0.02 -0.72 -0.04 7.74 7.02 1ormA9 LEU 26 H 0.12 0.16 0.08 -0.55 8.37 8.18 1ormA9 LEU 26 HA 0.16 0.20 0.92 -0.75 4.35 4.87 1ormA9 LEU 26 HB2 0.40 0.03 -0.13 -0.04 1.64 1.91 1ormA9 LEU 26 HB3 0.19 -0.11 0.05 -0.04 1.64 1.73 1ormA9 LEU 26 HG 0.12 0.11 -0.16 -0.04 1.64 1.67 1ormA9 LEU 26 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1ormA9 LEU 26 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 1ormA9 LYS 27 H 0.11 0.25 0.07 -0.55 8.42 8.29 1ormA9 LYS 27 HA 0.11 -0.01 0.43 -0.75 4.32 4.10 1ormA9 LYS 27 HB2 0.08 -0.10 -0.05 -0.04 1.87 1.76 1ormA9 LYS 27 HB3 0.07 0.06 0.07 -0.04 1.79 1.95 1ormA9 LYS 27 HG2 0.10 -0.01 0.15 -0.04 1.46 1.66 1ormA9 LYS 27 HG3 0.09 0.03 -0.07 -0.04 1.46 1.47 1ormA9 LYS 27 HD2 0.03 0.19 -0.05 -0.04 1.69 1.81 1ormA9 LYS 27 HD3 0.04 -0.27 -0.58 -0.04 1.68 0.83 1ormA9 LYS 27 HE2 0.03 -0.06 0.03 -0.04 2.99 2.94 1ormA9 LYS 27 HE3 0.04 0.20 0.14 -0.04 2.99 3.32 1ormA9 TYR 28 H 0.16 0.09 0.06 -0.55 8.29 8.05 1ormA9 TYR 28 HA 0.04 0.11 0.44 -0.75 4.56 4.41 1ormA9 TYR 28 HB2 0.06 0.10 -0.72 -0.04 3.06 2.46 1ormA9 TYR 28 HB3 0.06 -0.06 0.12 -0.04 2.98 3.05 1ormA9 TYR 28 HD2 0.02 0.09 0.06 -0.04 7.15 7.28 1ormA9 TYR 28 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1ormA9 ARG 29 H -0.02 0.32 0.27 -0.55 8.46 8.48 1ormA9 ARG 29 HA 0.06 0.12 0.46 -0.75 4.34 4.23 1ormA9 ARG 29 HB2 0.10 -0.14 -0.24 -0.04 1.90 1.58 1ormA9 ARG 29 HB3 0.10 0.14 0.07 -0.04 1.80 2.07 1ormA9 ARG 29 HG2 0.12 0.25 0.31 -0.04 1.67 2.31 1ormA9 ARG 29 HG3 0.10 -0.13 0.03 -0.04 1.67 1.62 1ormA9 ARG 29 HD2 0.10 0.22 0.14 -0.04 3.22 3.64 1ormA9 ARG 29 HD3 0.10 -0.08 0.20 -0.04 3.22 3.39 1ormA9 TYR 30 H 0.18 0.28 0.15 -0.55 8.29 8.35 1ormA9 TYR 30 HA -0.01 0.06 0.78 -0.75 4.56 4.64 1ormA9 TYR 30 HB2 -0.00 0.00 0.15 -0.04 3.06 3.16 1ormA9 TYR 30 HB3 0.01 0.02 0.32 -0.04 2.98 3.29 1ormA9 TYR 30 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 1ormA9 TYR 30 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.80 1ormA9 GLU 31 H -0.04 0.22 -0.07 -0.55 8.60 8.17 1ormA9 GLU 31 HA 0.04 0.25 0.89 -0.75 4.29 4.72 1ormA9 GLU 31 HB2 0.10 -0.12 -0.16 -0.04 2.09 1.87 1ormA9 GLU 31 HB3 0.24 0.05 0.08 -0.04 1.99 2.32 1ormA9 GLU 31 HG2 0.09 0.01 -0.30 -0.04 2.34 2.10 1ormA9 GLU 31 HG3 0.08 -0.03 -0.14 -0.04 2.34 2.21 1ormA9 GLU 32 H -0.10 0.33 0.05 -0.55 8.60 8.32 1ormA9 GLU 32 HA -0.18 0.32 0.92 -0.75 4.29 4.60 1ormA9 GLU 32 HB2 -0.26 -0.03 -0.16 -0.04 2.09 1.60 1ormA9 GLU 32 HB3 -0.19 -0.10 -0.03 -0.04 1.99 1.63 1ormA9 GLU 32 HG2 -0.16 -0.01 0.26 -0.04 2.34 2.39 1ormA9 GLU 32 HG3 -0.12 -0.07 0.09 -0.04 2.34 2.20 1ormA9 ASP 33 H -0.14 0.07 0.14 -0.55 8.40 7.92 1ormA9 ASP 33 HA 0.00 0.18 0.36 -0.75 4.63 4.42 1ormA9 ASP 33 HB2 -0.04 0.07 -0.07 -0.04 2.71 2.64 1ormA9 ASP 33 HB3 -0.08 0.02 0.06 -0.04 2.70 2.66 1ormA9 ASN 34 H -0.07 -0.03 -0.06 -0.55 8.53 7.83 1ormA9 ASN 34 HA -0.02 0.06 0.27 -0.75 4.76 4.33 1ormA9 ASN 34 HB2 -0.06 -0.10 0.08 -0.04 2.88 2.77 1ormA9 ASN 34 HB3 -0.03 0.04 -0.10 -0.04 2.79 2.65 1ormA9 ASN 34 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1ormA9 ASN 34 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 1ormA9 SER 35 H -0.08 -0.11 -0.51 -0.55 8.46 7.22 1ormA9 SER 35 HA 0.06 0.13 0.58 -0.75 4.49 4.49 1ormA9 SER 35 HB2 0.01 -0.06 -0.03 -0.04 3.95 3.82 1ormA9 SER 35 HB3 -0.14 -0.16 -0.01 -0.04 3.93 3.57 1ormA9 PRO 36 HA 0.07 0.16 0.56 -0.51 4.44 4.73 1ormA9 PRO 36 HB2 0.08 -0.02 0.05 -0.04 2.28 2.35 1ormA9 PRO 36 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 1ormA9 PRO 36 HG2 0.04 -0.04 0.16 -0.04 2.03 2.16 1ormA9 PRO 36 HG3 0.05 0.05 0.14 -0.04 2.03 2.23 1ormA9 PRO 36 HD2 0.07 0.02 0.26 -0.04 3.68 3.99 1ormA9 PRO 36 HD3 0.05 0.42 0.43 -0.04 3.65 4.50 1ormA9 LEU 37 H 0.05 0.14 0.08 -0.55 8.37 8.09 1ormA9 LEU 37 HA 0.05 0.17 0.92 -0.75 4.35 4.74 1ormA9 LEU 37 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.70 1ormA9 LEU 37 HB3 -0.02 0.00 -0.00 -0.04 1.64 1.57 1ormA9 LEU 37 HG -0.23 -0.01 -0.01 -0.04 1.64 1.35 1ormA9 LEU 37 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.80 1ormA9 LEU 37 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 1ormA9 GLY 38 H 0.07 0.24 0.21 -0.55 8.43 8.39 1ormA9 GLY 38 HA2 0.12 0.11 0.75 -0.51 4.01 4.48 1ormA9 GLY 38 HA3 0.12 0.17 0.30 -0.51 4.01 4.09 1ormA9 VAL 39 H 0.10 0.21 0.19 -0.55 8.24 8.19 1ormA9 VAL 39 HA 0.05 0.17 0.95 -0.75 4.13 4.54 1ormA9 VAL 39 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1ormA9 VAL 39 HG13 0.04 0.04 -0.06 -0.04 0.97 0.95 1ormA9 VAL 39 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1ormA9 ILE 40 H 0.05 0.19 0.11 -0.55 8.25 8.05 1ormA9 ILE 40 HA 0.07 0.08 0.88 -0.75 4.18 4.45 1ormA9 ILE 40 HB 0.04 0.03 0.02 -0.04 1.89 1.93 1ormA9 ILE 40 HG12 0.02 0.15 0.01 -0.04 1.49 1.62 1ormA9 ILE 40 HG13 0.03 -0.08 0.17 -0.04 1.21 1.29 1ormA9 ILE 40 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 1ormA9 ILE 40 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1ormA9 GLY 41 H 0.09 0.10 0.13 -0.55 8.43 8.20 1ormA9 GLY 41 HA2 0.08 0.20 0.83 -0.51 4.01 4.61 1ormA9 GLY 41 HA3 0.11 0.05 0.31 -0.51 4.01 3.98 1ormA9 SER 42 H 0.13 0.15 0.02 -0.55 8.46 8.22 1ormA9 SER 42 HA 0.10 0.09 0.49 -0.75 4.49 4.42 1ormA9 SER 42 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 1ormA9 SER 42 HB3 0.02 0.23 0.00 -0.04 3.93 4.14 1ormA9 PHE 43 H 0.26 0.20 0.09 -0.55 8.34 8.33 1ormA9 PHE 43 HA 0.15 0.18 0.70 -0.75 4.62 4.90 1ormA9 PHE 43 HB2 0.07 -0.05 0.17 -0.04 3.15 3.30 1ormA9 PHE 43 HB3 0.09 0.03 0.27 -0.04 3.06 3.40 1ormA9 PHE 43 HD2 0.13 -0.03 0.03 -0.04 7.28 7.38 1ormA9 PHE 43 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 1ormA9 PHE 43 HZ -0.26 0.00 -0.01 -0.04 7.32 7.01 1ormA9 THR 44 H -0.09 0.46 -0.16 -0.55 8.28 7.93 1ormA9 THR 44 HA -0.32 0.18 0.94 -0.75 4.39 4.43 1ormA9 THR 44 HB -0.32 -0.07 0.01 -0.04 4.32 3.91 1ormA9 THR 44 HG23 -0.81 -0.04 -0.03 -0.04 1.22 0.30 1ormA9 TYR 45 H -0.92 0.14 0.24 -0.55 8.29 7.20 1ormA9 TYR 45 HA -0.40 0.36 1.07 -0.75 4.56 4.84 1ormA9 TYR 45 HB2 -0.23 0.03 0.09 -0.04 3.06 2.92 1ormA9 TYR 45 HB3 -0.37 0.00 0.04 -0.04 2.98 2.62 1ormA9 TYR 45 HD2 -0.12 0.05 -0.04 -0.04 7.15 6.99 1ormA9 TYR 45 HE2 0.14 -0.01 0.02 -0.04 6.85 6.97 1ormA9 THR 46 H -0.04 0.14 0.19 -0.55 8.28 8.01 1ormA9 THR 46 HA -0.08 0.14 0.71 -0.75 4.39 4.40 1ormA9 THR 46 HB -0.06 -0.00 -0.10 -0.04 4.32 4.12 1ormA9 THR 46 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.07 1ormA9 GLU 47 H 0.02 0.01 0.09 -0.55 8.60 8.18 1ormA9 GLU 47 HA 0.06 0.21 0.70 -0.75 4.29 4.51 1ormA9 GLU 47 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 1ormA9 GLU 47 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 1ormA9 GLU 47 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.17 1ormA9 GLU 47 HG3 0.03 -0.09 0.07 -0.04 2.34 2.31 1ormA9 LYS 48 H 0.03 0.13 0.16 -0.55 8.42 8.20 1ormA9 LYS 48 HA 0.03 0.02 0.23 -0.75 4.32 3.84 1ormA9 LYS 48 HB2 0.08 0.01 -0.67 -0.04 1.87 1.25 1ormA9 LYS 48 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1ormA9 LYS 48 HG2 0.05 -0.04 0.01 -0.04 1.46 1.45 1ormA9 LYS 48 HG3 0.06 0.09 0.16 -0.04 1.46 1.74 1ormA9 LYS 48 HD2 0.25 -0.02 -0.12 -0.04 1.69 1.76 1ormA9 LYS 48 HD3 0.20 -0.04 -0.08 -0.04 1.68 1.72 1ormA9 LYS 48 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.95 1ormA9 LYS 48 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 1ormA9 SER 49 H 0.02 0.12 0.21 -0.55 8.46 8.27 1ormA9 SER 49 HA 0.02 0.21 1.09 -0.75 4.49 5.05 1ormA9 SER 49 HB2 0.03 0.15 0.09 -0.04 3.95 4.17 1ormA9 SER 49 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 1ormA9 ARG 50 H 0.04 -0.01 0.17 -0.55 8.46 8.10 1ormA9 ARG 50 HA 0.01 -0.11 0.39 -0.75 4.34 3.87 1ormA9 ARG 50 HB2 0.02 -0.05 -0.29 -0.04 1.90 1.53 1ormA9 ARG 50 HB3 0.01 0.21 0.55 -0.04 1.80 2.53 1ormA9 ARG 50 HG2 -0.00 0.05 0.08 -0.04 1.67 1.76 1ormA9 ARG 50 HG3 -0.00 -0.12 0.06 -0.04 1.67 1.57 1ormA9 ARG 50 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 1ormA9 ARG 50 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1ormA9 THR 51 H 0.00 -0.04 0.06 -0.55 8.28 7.76 1ormA9 THR 51 HA -0.01 0.16 0.49 -0.75 4.39 4.28 1ormA9 THR 51 HB -0.00 0.22 -0.31 -0.04 4.32 4.18 1ormA9 THR 51 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 1ormA9 ALA 52 H -0.01 0.02 0.07 -0.55 8.40 7.93 1ormA9 ALA 52 HA -0.00 0.33 0.90 -0.75 4.34 4.81 1ormA9 ALA 52 HB3 -0.01 -0.05 0.16 -0.04 1.41 1.47 1ormA9 SER 53 H -0.01 0.08 0.11 -0.55 8.46 8.09 1ormA9 SER 53 HA -0.01 0.27 0.81 -0.75 4.49 4.80 1ormA9 SER 53 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1ormA9 SER 53 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1ormA9 SER 54 H -0.03 -0.11 -0.06 -0.55 8.46 7.72 1ormA9 SER 54 HA -0.03 0.15 0.39 -0.75 4.49 4.25 1ormA9 SER 54 HB2 -0.02 0.07 -0.32 -0.04 3.95 3.63 1ormA9 SER 54 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 1ormA9 GLY 55 H -0.04 -0.00 -0.05 -0.55 8.43 7.80 1ormA9 GLY 55 HA2 -0.07 -0.06 0.37 -0.51 4.01 3.74 1ormA9 GLY 55 HA3 -0.08 0.23 0.56 -0.51 4.01 4.21 1ormA9 ASP 56 H -0.08 0.09 0.07 -0.55 8.40 7.94 1ormA9 ASP 56 HA -0.18 0.16 0.54 -0.75 4.63 4.40 1ormA9 ASP 56 HB2 0.01 -0.02 -0.04 -0.04 2.71 2.61 1ormA9 ASP 56 HB3 -0.03 0.08 0.01 -0.04 2.70 2.72 1ormA9 TYR 57 H -0.27 0.21 0.12 -0.55 8.29 7.80 1ormA9 TYR 57 HA 0.01 -0.03 0.37 -0.75 4.56 4.16 1ormA9 TYR 57 HB2 0.01 -0.12 0.25 -0.04 3.06 3.16 1ormA9 TYR 57 HB3 0.01 0.07 0.07 -0.04 2.98 3.09 1ormA9 TYR 57 HD2 -0.01 -0.02 0.03 -0.04 7.15 7.10 1ormA9 TYR 57 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 1ormA9 ASN 58 H 0.11 0.01 0.33 -0.55 8.53 8.43 1ormA9 ASN 58 HA 0.21 0.17 0.89 -0.75 4.76 5.28 1ormA9 ASN 58 HB2 0.04 -0.01 0.11 -0.04 2.88 2.97 1ormA9 ASN 58 HB3 0.01 0.01 0.21 -0.04 2.79 2.97 1ormA9 ASN 58 HD21 -0.08 -0.01 -0.05 -0.04 7.03 6.86 1ormA9 ASN 58 HD22 -0.13 0.01 -0.01 -0.04 7.74 7.57 1ormA9 LYS 59 H 0.26 0.21 0.06 -0.55 8.42 8.39 1ormA9 LYS 59 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 1ormA9 LYS 59 HB2 -0.31 -0.07 -0.06 -0.04 1.87 1.39 1ormA9 LYS 59 HB3 -0.15 0.12 -0.42 -0.04 1.79 1.29 1ormA9 LYS 59 HG2 -0.18 0.18 -0.25 -0.04 1.46 1.16 1ormA9 LYS 59 HG3 -0.39 0.20 -0.47 -0.04 1.46 0.77 1ormA9 LYS 59 HD2 -0.36 -0.01 -0.30 -0.04 1.69 0.98 1ormA9 LYS 59 HD3 -2.09 -0.07 -0.22 -0.04 1.68 -0.73 1ormA9 LYS 59 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 1ormA9 LYS 59 HE3 -0.30 -0.08 -0.13 -0.04 2.99 2.44 1ormA9 ASN 60 H -0.02 0.87 -0.03 -0.55 8.53 8.81 1ormA9 ASN 60 HA 0.02 -0.12 0.27 -0.75 4.76 4.17 1ormA9 ASN 60 HB2 0.01 -0.14 -0.43 -0.04 2.88 2.27 1ormA9 ASN 60 HB3 -0.06 0.13 0.29 -0.04 2.79 3.10 1ormA9 ASN 60 HD21 -0.21 0.02 -0.04 -0.04 7.03 6.75 1ormA9 ASN 60 HD22 -0.10 0.00 -0.03 -0.04 7.74 7.57 1ormA9 GLN 61 H -0.08 0.78 0.17 -0.55 8.47 8.80 1ormA9 GLN 61 HA -0.02 0.34 0.88 -0.75 4.36 4.81 1ormA9 GLN 61 HB2 -0.08 -0.01 0.10 -0.04 2.15 2.12 1ormA9 GLN 61 HB3 -0.09 -0.02 -0.07 -0.04 2.02 1.80 1ormA9 GLN 61 HG2 -0.09 -0.03 0.08 -0.04 2.40 2.32 1ormA9 GLN 61 HG3 -0.07 0.01 -0.13 -0.04 2.39 2.17 1ormA9 GLN 61 HE21 -0.21 -0.02 -0.05 -0.04 6.97 6.65 1ormA9 GLN 61 HE22 -0.26 -0.01 -0.02 -0.04 7.69 7.36 1ormA9 TYR 62 H 0.04 0.16 0.17 -0.55 8.29 8.11 1ormA9 TYR 62 HA 0.02 0.18 0.76 -0.75 4.56 4.77 1ormA9 TYR 62 HB2 -0.03 0.01 -0.20 -0.04 3.06 2.80 1ormA9 TYR 62 HB3 -0.02 -0.01 -0.20 -0.04 2.98 2.71 1ormA9 TYR 62 HD2 0.03 -0.05 -0.18 -0.04 7.15 6.91 1ormA9 TYR 62 HE2 -0.03 -0.09 -0.07 -0.04 6.85 6.62 1ormA9 TYR 63 H 0.41 0.24 -0.04 -0.55 8.29 8.35 1ormA9 TYR 63 HA -0.07 0.25 0.95 -0.75 4.56 4.93 1ormA9 TYR 63 HB2 0.06 -0.08 0.07 -0.04 3.06 3.07 1ormA9 TYR 63 HB3 -0.07 0.05 0.03 -0.04 2.98 2.95 1ormA9 TYR 63 HD2 -0.25 -0.03 -0.02 -0.04 7.15 6.80 1ormA9 TYR 63 HE2 -0.56 -0.02 -0.10 -0.04 6.85 6.14 1ormA9 GLY 64 H 0.03 0.40 0.25 -0.55 8.43 8.56 1ormA9 GLY 64 HA2 0.02 0.17 0.68 -0.51 4.01 4.37 1ormA9 GLY 64 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.70 1ormA9 ILE 65 H -0.00 0.26 0.22 -0.55 8.25 8.17 1ormA9 ILE 65 HA 0.01 0.21 0.99 -0.75 4.18 4.64 1ormA9 ILE 65 HB 0.05 0.04 0.02 -0.04 1.89 1.95 1ormA9 ILE 65 HG12 0.04 0.02 0.02 -0.04 1.49 1.53 1ormA9 ILE 65 HG13 0.01 -0.04 0.22 -0.04 1.21 1.37 1ormA9 ILE 65 HG23 0.08 -0.03 -0.25 -0.04 0.93 0.69 1ormA9 ILE 65 HD13 0.02 0.02 -0.14 -0.04 0.88 0.75 1ormA9 THR 66 H 0.00 0.16 0.03 -0.55 8.28 7.92 1ormA9 THR 66 HA -0.01 0.09 0.60 -0.75 4.39 4.32 1ormA9 THR 66 HB -0.01 0.02 -0.10 -0.04 4.32 4.19 1ormA9 THR 66 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 1ormA9 ALA 67 H -0.00 0.34 0.20 -0.55 8.40 8.39 1ormA9 ALA 67 HA 0.02 0.13 0.75 -0.75 4.34 4.48 1ormA9 ALA 67 HB3 0.01 0.01 0.21 -0.04 1.41 1.59 1ormA9 GLY 68 H 0.03 0.29 0.02 -0.55 8.43 8.22 1ormA9 GLY 68 HA2 0.04 0.15 0.70 -0.51 4.01 4.39 1ormA9 GLY 68 HA3 0.03 -0.02 0.23 -0.51 4.01 3.75 1ormA9 PRO 69 HA 0.04 0.13 0.54 -0.51 4.44 4.65 1ormA9 PRO 69 HB2 0.07 -0.08 0.14 -0.04 2.28 2.37 1ormA9 PRO 69 HB3 0.05 0.31 0.23 -0.04 2.02 2.57 1ormA9 PRO 69 HG2 0.07 0.03 -0.00 -0.04 2.03 2.08 1ormA9 PRO 69 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1ormA9 PRO 69 HD2 0.06 0.11 0.12 -0.04 3.68 3.93 1ormA9 PRO 69 HD3 0.04 0.11 -0.03 -0.04 3.65 3.73 1ormA9 ALA 70 H 0.08 0.25 0.10 -0.55 8.40 8.29 1ormA9 ALA 70 HA 0.07 0.05 0.79 -0.75 4.34 4.50 1ormA9 ALA 70 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1ormA9 TYR 71 H 0.15 0.17 -0.10 -0.55 8.29 7.96 1ormA9 TYR 71 HA 0.03 0.11 0.58 -0.75 4.56 4.52 1ormA9 TYR 71 HB2 0.03 0.15 -0.13 -0.04 3.06 3.07 1ormA9 TYR 71 HB3 0.03 -0.05 -0.00 -0.04 2.98 2.92 1ormA9 TYR 71 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 1ormA9 TYR 71 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1ormA9 ARG 72 H -0.15 0.16 -0.11 -0.55 8.46 7.81 1ormA9 ARG 72 HA -0.33 0.02 0.29 -0.75 4.34 3.56 1ormA9 ARG 72 HB2 0.01 -0.11 -0.56 -0.04 1.90 1.20 1ormA9 ARG 72 HB3 0.02 0.09 -0.12 -0.04 1.80 1.75 1ormA9 ARG 72 HG2 -0.05 0.13 0.21 -0.04 1.67 1.92 1ormA9 ARG 72 HG3 0.07 0.02 -0.00 -0.04 1.67 1.71 1ormA9 ARG 72 HD2 -0.01 -0.05 -0.16 -0.04 3.22 2.96 1ormA9 ARG 72 HD3 -0.11 -0.07 -0.02 -0.04 3.22 2.98 1ormA9 ILE 73 H -0.16 0.27 -0.01 -0.55 8.25 7.81 1ormA9 ILE 73 HA -0.04 0.03 0.55 -0.75 4.18 3.97 1ormA9 ILE 73 HB -0.05 0.06 -0.02 -0.04 1.89 1.84 1ormA9 ILE 73 HG12 -0.09 -0.12 -0.14 -0.04 1.49 1.09 1ormA9 ILE 73 HG13 -0.08 0.02 0.14 -0.04 1.21 1.25 1ormA9 ILE 73 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.77 1ormA9 ILE 73 HD13 -0.04 0.03 -0.02 -0.04 0.88 0.81 1ormA9 ASN 74 H -0.02 0.12 -0.21 -0.55 8.53 7.88 1ormA9 ASN 74 HA -0.01 0.11 0.36 -0.75 4.76 4.46 1ormA9 ASN 74 HB2 -0.02 -0.08 -0.43 -0.04 2.88 2.31 1ormA9 ASN 74 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.75 1ormA9 ASN 74 HD21 -0.01 -0.06 0.09 -0.04 7.03 7.00 1ormA9 ASN 74 HD22 -0.03 0.73 0.47 -0.04 7.74 8.86 1ormA9 ASP 75 H 0.07 0.02 0.01 -0.55 8.40 7.95 1ormA9 ASP 75 HA 0.04 0.29 1.04 -0.75 4.63 5.25 1ormA9 ASP 75 HB2 0.13 -0.04 0.04 -0.04 2.71 2.79 1ormA9 ASP 75 HB3 0.35 0.06 -0.02 -0.04 2.70 3.05 1ormA9 TRP 76 H 0.25 0.04 0.02 -0.55 7.97 7.72 1ormA9 TRP 76 HA -0.01 0.23 0.95 -0.75 4.62 5.05 1ormA9 TRP 76 HB2 -0.01 -0.10 0.07 -0.04 3.23 3.14 1ormA9 TRP 76 HB3 0.00 0.08 0.18 -0.04 3.23 3.45 1ormA9 TRP 76 HD1 0.03 0.10 -0.02 -0.04 7.22 7.29 1ormA9 TRP 76 HE1 -0.05 -0.01 -0.00 -0.04 10.20 10.09 1ormA9 TRP 76 HE3 -0.02 -0.13 -0.24 -0.04 7.59 7.16 1ormA9 TRP 76 HZ2 -0.03 -0.00 -0.00 -0.04 7.44 7.36 1ormA9 TRP 76 HZ3 -0.02 -0.02 -0.03 -0.04 7.13 7.02 1ormA9 TRP 76 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1ormA9 ALA 77 H -0.08 0.15 -0.15 -0.55 8.40 7.77 1ormA9 ALA 77 HA 0.01 0.13 0.19 -0.75 4.34 3.91 1ormA9 ALA 77 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.33 1ormA9 SER 78 H 0.01 0.17 0.13 -0.55 8.46 8.21 1ormA9 SER 78 HA 0.05 -0.15 0.43 -0.75 4.49 4.06 1ormA9 SER 78 HB2 0.04 0.14 0.07 -0.04 3.95 4.16 1ormA9 SER 78 HB3 0.03 -0.14 0.22 -0.04 3.93 4.00 1ormA9 ILE 79 H 0.09 -0.09 0.18 -0.55 8.25 7.89 1ormA9 ILE 79 HA 0.15 0.23 0.55 -0.75 4.18 4.36 1ormA9 ILE 79 HB 0.09 -0.06 0.16 -0.04 1.89 2.03 1ormA9 ILE 79 HG12 0.14 0.11 0.02 -0.04 1.49 1.71 1ormA9 ILE 79 HG13 0.11 -0.09 -0.14 -0.04 1.21 1.04 1ormA9 ILE 79 HG23 0.11 -0.07 -0.03 -0.04 0.93 0.89 1ormA9 ILE 79 HD13 0.13 0.05 -0.12 -0.04 0.88 0.89 1ormA9 TYR 80 H 0.21 0.20 0.05 -0.55 8.29 8.20 1ormA9 TYR 80 HA 0.09 0.02 0.84 -0.75 4.56 4.76 1ormA9 TYR 80 HB2 0.13 0.10 -0.18 -0.04 3.06 3.06 1ormA9 TYR 80 HB3 0.07 0.00 0.24 -0.04 2.98 3.26 1ormA9 TYR 80 HD2 0.12 0.04 -0.04 -0.04 7.15 7.24 1ormA9 TYR 80 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 1ormA9 GLY 81 H 0.11 -0.07 -0.09 -0.55 8.43 7.83 1ormA9 GLY 81 HA2 0.17 0.12 0.45 -0.51 4.01 4.24 1ormA9 GLY 81 HA3 0.13 0.09 0.49 -0.51 4.01 4.21 1ormA9 VAL 82 H 0.14 0.22 0.16 -0.55 8.24 8.21 1ormA9 VAL 82 HA 0.05 0.35 1.04 -0.75 4.13 4.82 1ormA9 VAL 82 HB 0.10 -0.28 0.07 -0.04 2.12 1.97 1ormA9 VAL 82 HG13 0.03 0.06 -0.16 -0.04 0.97 0.85 1ormA9 VAL 82 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.78 1ormA9 VAL 83 H 0.00 0.35 0.21 -0.55 8.24 8.25 1ormA9 VAL 83 HA -0.12 0.18 0.98 -0.75 4.13 4.41 1ormA9 VAL 83 HB -0.03 0.04 -0.09 -0.04 2.12 1.99 1ormA9 VAL 83 HG13 -0.02 0.01 0.18 -0.04 0.97 1.10 1ormA9 VAL 83 HG23 -0.10 0.00 -0.04 -0.04 0.95 0.76 1ormA9 GLY 84 H -0.20 0.29 0.16 -0.55 8.43 8.14 1ormA9 GLY 84 HA2 -0.07 0.17 0.97 -0.51 4.01 4.58 1ormA9 GLY 84 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1ormA9 VAL 85 H -0.06 0.25 0.15 -0.55 8.24 8.03 1ormA9 VAL 85 HA -0.08 0.28 1.00 -0.75 4.13 4.58 1ormA9 VAL 85 HB 0.03 0.04 0.04 -0.04 2.12 2.19 1ormA9 VAL 85 HG13 -0.10 0.04 -0.24 -0.04 0.97 0.63 1ormA9 VAL 85 HG23 -0.00 -0.01 0.18 -0.04 0.95 1.08 1ormA9 GLY 86 H -0.10 0.27 0.01 -0.55 8.43 8.06 1ormA9 GLY 86 HA2 -0.14 0.23 0.62 -0.51 4.01 4.20 1ormA9 GLY 86 HA3 -0.37 -0.07 0.29 -0.51 4.01 3.35 1ormA9 TYR 87 H 0.11 0.44 0.21 -0.55 8.29 8.50 1ormA9 TYR 87 HA 0.14 0.17 1.03 -0.75 4.56 5.15 1ormA9 TYR 87 HB2 0.01 -0.06 -0.01 -0.04 3.06 2.96 1ormA9 TYR 87 HB3 0.05 0.01 0.03 -0.04 2.98 3.03 1ormA9 TYR 87 HD2 0.06 0.01 0.05 -0.04 7.15 7.22 1ormA9 TYR 87 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 1ormA9 GLY 88 H 0.49 0.21 0.20 -0.55 8.43 8.79 1ormA9 GLY 88 HA2 0.29 0.14 0.54 -0.51 4.01 4.46 1ormA9 GLY 88 HA3 0.37 -0.00 0.38 -0.51 4.01 4.25 1ormA9 LYS 89 H 0.21 0.29 0.16 -0.55 8.42 8.53 1ormA9 LYS 89 HA 0.28 0.09 0.90 -0.75 4.32 4.84 1ormA9 LYS 89 HB2 0.17 0.04 -0.02 -0.04 1.87 2.02 1ormA9 LYS 89 HB3 0.18 0.07 -0.02 -0.04 1.79 1.98 1ormA9 LYS 89 HG2 0.14 -0.04 -0.07 -0.04 1.46 1.44 1ormA9 LYS 89 HG3 0.12 0.01 0.12 -0.04 1.46 1.68 1ormA9 LYS 89 HD2 0.05 0.00 -0.03 -0.04 1.69 1.68 1ormA9 LYS 89 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 1ormA9 LYS 89 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1ormA9 LYS 89 HE3 0.08 0.00 -0.07 -0.04 2.99 2.97 1ormA9 PHE 90 H 0.50 0.14 0.18 -0.55 8.34 8.60 1ormA9 PHE 90 HA 0.01 0.27 1.01 -0.75 4.62 5.17 1ormA9 PHE 90 HB2 -0.03 -0.13 0.18 -0.04 3.15 3.13 1ormA9 PHE 90 HB3 -0.03 0.00 0.03 -0.04 3.06 3.01 1ormA9 PHE 90 HD2 0.05 -0.05 0.03 -0.04 7.28 7.26 1ormA9 PHE 90 HE2 0.03 -0.04 -0.13 -0.04 7.38 7.20 1ormA9 PHE 90 HZ 0.02 -0.09 -0.01 -0.04 7.32 7.19 1ormA9 GLN 91 H 0.01 0.23 0.23 -0.55 8.47 8.39 1ormA9 GLN 91 HA -0.18 0.25 0.99 -0.75 4.36 4.67 1ormA9 GLN 91 HB2 -0.07 0.04 0.07 -0.04 2.15 2.15 1ormA9 GLN 91 HB3 -0.05 -0.15 0.03 -0.04 2.02 1.81 1ormA9 GLN 91 HG2 -0.69 0.02 -0.09 -0.04 2.40 1.60 1ormA9 GLN 91 HG3 -0.09 0.05 -0.61 -0.04 2.39 1.69 1ormA9 GLN 91 HE21 -0.07 0.02 -0.23 -0.04 6.97 6.66 1ormA9 GLN 91 HE22 -0.10 0.03 -0.06 -0.04 7.69 7.52 1ormA9 THR 92 H -0.09 0.19 0.31 -0.55 8.28 8.14 1ormA9 THR 92 HA 0.07 0.22 0.73 -0.75 4.39 4.66 1ormA9 THR 92 HB 0.01 -0.06 0.24 -0.04 4.32 4.47 1ormA9 THR 92 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 1ormA9 THR 93 H 0.13 0.51 0.12 -0.55 8.28 8.49 1ormA9 THR 93 HA 0.16 -0.03 0.38 -0.75 4.39 4.15 1ormA9 THR 93 HB -0.08 -0.01 -0.47 -0.04 4.32 3.72 1ormA9 THR 93 HG23 -0.20 -0.07 -0.04 -0.04 1.22 0.87 1ormA9 GLU 94 H 0.10 -0.09 -0.87 -0.55 8.60 7.19 1ormA9 GLU 94 HA -0.01 -0.03 0.21 -0.75 4.29 3.71 1ormA9 GLU 94 HB2 0.04 -0.07 -0.36 -0.04 2.09 1.66 1ormA9 GLU 94 HB3 0.08 0.15 0.39 -0.04 1.99 2.58 1ormA9 GLU 94 HG2 -0.09 0.01 0.10 -0.04 2.34 2.33 1ormA9 GLU 94 HG3 -0.10 -0.03 0.01 -0.04 2.34 2.18 1ormA9 TYR 95 H 0.25 0.05 -0.12 -0.55 8.29 7.93 1ormA9 TYR 95 HA 0.04 0.26 0.55 -0.75 4.56 4.65 1ormA9 TYR 95 HB2 0.05 0.16 0.11 -0.04 3.06 3.34 1ormA9 TYR 95 HB3 0.05 -0.23 0.04 -0.04 2.98 2.80 1ormA9 TYR 95 HD2 0.03 0.00 -0.08 -0.04 7.15 7.05 1ormA9 TYR 95 HE2 0.01 0.01 -0.01 -0.04 6.85 6.83 1ormA9 PRO 96 HA 0.10 0.16 0.50 -0.51 4.44 4.69 1ormA9 PRO 96 HB2 -0.03 0.05 0.09 -0.04 2.28 2.36 1ormA9 PRO 96 HB3 -0.05 0.06 0.12 -0.04 2.02 2.10 1ormA9 PRO 96 HG2 -0.17 0.05 0.03 -0.04 2.03 1.90 1ormA9 PRO 96 HG3 -0.28 0.07 0.07 -0.04 2.03 1.85 1ormA9 PRO 96 HD2 -0.33 0.09 0.17 -0.04 3.68 3.56 1ormA9 PRO 96 HD3 -0.72 0.18 0.20 -0.04 3.65 3.28 1ormA9 THR 97 H 0.20 -0.04 -0.64 -0.55 8.28 7.25 1ormA9 THR 97 HA -0.06 0.26 0.74 -0.75 4.39 4.57 1ormA9 THR 97 HB 0.12 -0.02 -0.06 -0.04 4.32 4.31 1ormA9 THR 97 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 1ormA9 TYR 98 H 0.34 0.40 -0.24 -0.55 8.29 8.24 1ormA9 TYR 98 HA -0.07 0.00 0.45 -0.75 4.56 4.19 1ormA9 TYR 98 HB2 -0.17 -0.27 0.22 -0.04 3.06 2.81 1ormA9 TYR 98 HB3 -0.02 0.17 0.11 -0.04 2.98 3.20 1ormA9 TYR 98 HD2 -0.12 0.18 -0.07 -0.04 7.15 7.09 1ormA9 TYR 98 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.74 1ormA9 LYS 99 H -1.06 0.05 -0.82 -0.55 8.42 6.04 1ormA9 LYS 99 HA -0.42 0.04 0.46 -0.75 4.32 3.64 1ormA9 LYS 99 HB2 -0.80 -0.01 0.03 -0.04 1.87 1.04 1ormA9 LYS 99 HB3 -0.28 0.06 0.15 -0.04 1.79 1.67 1ormA9 LYS 99 HG2 -0.37 0.01 -0.02 -0.04 1.46 1.03 1ormA9 LYS 99 HG3 -0.47 0.01 -0.01 -0.04 1.46 0.94 1ormA9 LYS 99 HD2 -0.08 0.04 -0.01 -0.04 1.69 1.59 1ormA9 LYS 99 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1ormA9 LYS 99 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1ormA9 LYS 99 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1ormA9 ASN 100 H -0.15 0.56 0.09 -0.55 8.53 8.48 1ormA9 ASN 100 HA -0.01 0.11 0.45 -0.75 4.76 4.56 1ormA9 ASN 100 HB2 0.05 -0.02 0.11 -0.04 2.88 2.98 1ormA9 ASN 100 HB3 0.23 -0.10 0.21 -0.04 2.79 3.09 1ormA9 ASN 100 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 1ormA9 ASN 100 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 1ormA9 ASP 101 H 0.40 0.12 0.04 -0.55 8.40 8.40 1ormA9 ASP 101 HA 0.14 0.01 0.28 -0.75 4.63 4.31 1ormA9 ASP 101 HB2 0.07 0.01 -0.46 -0.04 2.71 2.29 1ormA9 ASP 101 HB3 0.05 -0.00 -0.11 -0.04 2.70 2.60 1ormA9 THR 102 H 0.12 0.14 -0.04 -0.55 8.28 7.95 1ormA9 THR 102 HA -0.14 0.16 0.50 -0.75 4.39 4.15 1ormA9 THR 102 HB 0.02 -0.09 0.02 -0.04 4.32 4.23 1ormA9 THR 102 HG23 -0.40 -0.00 -0.06 -0.04 1.22 0.71 1ormA9 SER 103 H 0.10 0.08 0.14 -0.55 8.46 8.23 1ormA9 SER 103 HA 0.19 0.04 0.44 -0.75 4.49 4.41 1ormA9 SER 103 HB2 0.23 0.03 0.16 -0.04 3.95 4.32 1ormA9 SER 103 HB3 0.17 -0.05 0.04 -0.04 3.93 4.05 1ormA9 ASP 104 H -0.13 0.08 0.11 -0.55 8.40 7.92 1ormA9 ASP 104 HA -0.42 0.29 0.91 -0.75 4.63 4.65 1ormA9 ASP 104 HB2 -0.18 -0.03 -0.24 -0.04 2.71 2.23 1ormA9 ASP 104 HB3 -0.13 -0.02 -0.10 -0.04 2.70 2.40 1ormA9 TYR 105 H -0.59 0.27 0.14 -0.55 8.29 7.55 1ormA9 TYR 105 HA -0.29 0.18 0.54 -0.75 4.56 4.23 1ormA9 TYR 105 HB2 -0.05 0.07 -0.06 -0.04 3.06 2.98 1ormA9 TYR 105 HB3 -0.41 0.08 -0.04 -0.04 2.98 2.57 1ormA9 TYR 105 HD2 -0.10 0.09 -0.35 -0.04 7.15 6.75 1ormA9 TYR 105 HE2 0.09 0.04 -0.06 -0.04 6.85 6.88 1ormA9 GLY 106 H -0.17 0.18 0.18 -0.55 8.43 8.08 1ormA9 GLY 106 HA2 0.04 0.16 0.65 -0.51 4.01 4.36 1ormA9 GLY 106 HA3 -0.03 -0.00 0.34 -0.51 4.01 3.81 1ormA9 PHE 107 H 0.19 0.13 0.17 -0.55 8.34 8.28 1ormA9 PHE 107 HA 0.07 0.28 0.98 -0.75 4.62 5.20 1ormA9 PHE 107 HB2 0.07 0.01 -0.06 -0.04 3.15 3.14 1ormA9 PHE 107 HB3 0.12 -0.04 0.10 -0.04 3.06 3.20 1ormA9 PHE 107 HD2 0.13 0.01 -0.14 -0.04 7.28 7.24 1ormA9 PHE 107 HE2 -0.39 -0.00 -0.03 -0.04 7.38 6.91 1ormA9 PHE 107 HZ -0.16 -0.00 -0.01 -0.04 7.32 7.10 1ormA9 SER 108 H -0.10 0.37 0.18 -0.55 8.46 8.37 1ormA9 SER 108 HA 0.21 0.50 1.01 -0.75 4.49 5.46 1ormA9 SER 108 HB2 0.00 -0.08 -0.03 -0.04 3.95 3.81 1ormA9 SER 108 HB3 0.03 0.00 -0.03 -0.04 3.93 3.89 1ormA9 TYR 109 H -0.02 0.40 0.25 -0.55 8.29 8.37 1ormA9 TYR 109 HA 0.00 0.02 0.54 -0.75 4.56 4.36 1ormA9 TYR 109 HB2 0.05 -0.00 0.11 -0.04 3.06 3.17 1ormA9 TYR 109 HB3 -0.03 0.06 -0.19 -0.04 2.98 2.77 1ormA9 TYR 109 HD2 0.19 -0.06 -0.21 -0.04 7.15 7.03 1ormA9 TYR 109 HE2 0.21 0.02 -0.10 -0.04 6.85 6.94 1ormA9 GLY 110 H 0.10 0.03 0.02 -0.55 8.43 8.04 1ormA9 GLY 110 HA2 -0.08 0.22 0.71 -0.51 4.01 4.35 1ormA9 GLY 110 HA3 0.03 -0.13 0.42 -0.51 4.01 3.82 1ormA9 ALA 111 H -0.03 0.28 0.09 -0.55 8.40 8.19 1ormA9 ALA 111 HA -0.16 -0.16 0.70 -0.75 4.34 3.96 1ormA9 ALA 111 HB3 -0.88 0.01 -0.00 -0.04 1.41 0.50 1ormA9 GLY 112 H 0.04 -0.23 -0.30 -0.55 8.43 7.39 1ormA9 GLY 112 HA2 0.07 0.02 0.26 -0.51 4.01 3.85 1ormA9 GLY 112 HA3 0.08 -0.14 0.48 -0.51 4.01 3.93 1ormA9 LEU 113 H 0.10 -0.11 0.30 -0.55 8.37 8.12 1ormA9 LEU 113 HA 0.24 0.26 0.44 -0.75 4.35 4.53 1ormA9 LEU 113 HB2 0.06 -0.21 0.12 -0.04 1.64 1.57 1ormA9 LEU 113 HB3 0.08 0.22 0.11 -0.04 1.64 2.01 1ormA9 LEU 113 HG 0.05 -0.16 -0.76 -0.04 1.64 0.73 1ormA9 LEU 113 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1ormA9 LEU 113 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.68 1ormA9 GLN 114 H 0.12 0.31 0.36 -0.55 8.47 8.72 1ormA9 GLN 114 HA 0.20 0.10 0.56 -0.75 4.36 4.47 1ormA9 GLN 114 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1ormA9 GLN 114 HB3 0.02 0.12 -0.18 -0.04 2.02 1.93 1ormA9 GLN 114 HG2 0.04 -0.04 -0.00 -0.04 2.40 2.36 1ormA9 GLN 114 HG3 0.05 -0.07 0.05 -0.04 2.39 2.37 1ormA9 GLN 114 HE21 0.01 -0.13 -0.01 -0.04 6.97 6.80 1ormA9 GLN 114 HE22 -0.02 0.06 -0.10 -0.04 7.69 7.59 1ormA9 PHE 115 H 0.19 0.14 0.09 -0.55 8.34 8.21 1ormA9 PHE 115 HA -0.08 0.18 0.74 -0.75 4.62 4.71 1ormA9 PHE 115 HB2 -0.10 -0.03 0.17 -0.04 3.15 3.14 1ormA9 PHE 115 HB3 -0.12 0.06 -0.19 -0.04 3.06 2.77 1ormA9 PHE 115 HD2 -0.01 -0.12 0.01 -0.04 7.28 7.12 1ormA9 PHE 115 HE2 0.02 -0.07 0.01 -0.04 7.38 7.29 1ormA9 PHE 115 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1ormA9 ASN 116 H 0.13 0.17 0.13 -0.55 8.53 8.41 1ormA9 ASN 116 HA -0.25 0.17 0.74 -0.75 4.76 4.67 1ormA9 ASN 116 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.92 1ormA9 ASN 116 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 1ormA9 ASN 116 HD21 -0.08 -0.07 -0.03 -0.04 7.03 6.80 1ormA9 ASN 116 HD22 -0.06 -0.00 0.00 -0.04 7.74 7.64 1ormA9 PRO 117 HA -0.47 0.06 0.53 -0.51 4.44 4.05 1ormA9 PRO 117 HB2 -0.10 0.01 -0.01 -0.04 2.28 2.14 1ormA9 PRO 117 HB3 -0.19 0.01 0.06 -0.04 2.02 1.86 1ormA9 PRO 117 HG2 -0.10 0.05 0.05 -0.04 2.03 1.98 1ormA9 PRO 117 HG3 -0.14 0.05 0.07 -0.04 2.03 1.98 1ormA9 PRO 117 HD2 -0.17 0.08 0.25 -0.04 3.68 3.80 1ormA9 PRO 117 HD3 -0.29 0.37 0.40 -0.04 3.65 4.09 1ormA9 MET 118 H -0.02 -0.13 0.18 -0.55 8.47 7.96 1ormA9 MET 118 HA -0.01 0.10 0.39 -0.75 4.52 4.25 1ormA9 MET 118 HB2 0.02 0.01 0.01 -0.04 2.15 2.15 1ormA9 MET 118 HB3 -0.01 0.28 0.14 -0.04 2.03 2.40 1ormA9 MET 118 HG2 0.09 -0.20 -0.14 -0.04 2.63 2.34 1ormA9 MET 118 HG3 0.08 0.02 -0.07 -0.04 2.56 2.55 1ormA9 MET 118 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.12 1ormA9 GLU 119 H 0.09 0.17 0.16 -0.55 8.60 8.48 1ormA9 GLU 119 HA 0.05 0.20 0.55 -0.75 4.29 4.33 1ormA9 GLU 119 HB2 0.13 -0.02 0.10 -0.04 2.09 2.27 1ormA9 GLU 119 HB3 0.09 0.05 -0.01 -0.04 1.99 2.08 1ormA9 GLU 119 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 1ormA9 GLU 119 HG3 0.05 0.05 0.07 -0.04 2.34 2.46 1ormA9 ASN 120 H 0.04 -0.22 -0.46 -0.55 8.53 7.35 1ormA9 ASN 120 HA 0.04 -0.04 0.23 -0.75 4.76 4.24 1ormA9 ASN 120 HB2 0.04 0.29 0.22 -0.04 2.88 3.39 1ormA9 ASN 120 HB3 0.03 -0.04 0.16 -0.04 2.79 2.91 1ormA9 ASN 120 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1ormA9 ASN 120 HD22 0.00 0.01 -0.03 -0.04 7.74 7.67 1ormA9 VAL 121 H 0.11 0.08 -0.02 -0.55 8.24 7.86 1ormA9 VAL 121 HA 0.12 0.07 0.49 -0.75 4.13 4.06 1ormA9 VAL 121 HB 0.10 0.20 -0.50 -0.04 2.12 1.87 1ormA9 VAL 121 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 1ormA9 VAL 121 HG23 0.10 0.04 0.07 -0.04 0.95 1.12 1ormA9 ALA 122 H 0.16 0.12 0.10 -0.55 8.40 8.23 1ormA9 ALA 122 HA 0.24 0.15 0.73 -0.75 4.34 4.70 1ormA9 ALA 122 HB3 0.09 -0.01 -0.05 -0.04 1.41 1.39 1ormA9 LEU 123 H 0.27 0.13 -0.05 -0.55 8.37 8.18 1ormA9 LEU 123 HA 0.11 0.21 0.72 -0.75 4.35 4.64 1ormA9 LEU 123 HB2 0.05 0.08 -0.27 -0.04 1.64 1.46 1ormA9 LEU 123 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.45 1ormA9 LEU 123 HG 0.19 0.05 -0.03 -0.04 1.64 1.81 1ormA9 LEU 123 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1ormA9 LEU 123 HD23 0.09 0.00 -0.10 -0.04 0.89 0.84 1ormA9 ASP 124 H 0.04 0.05 -0.02 -0.55 8.40 7.91 1ormA9 ASP 124 HA 0.08 0.32 0.34 -0.75 4.63 4.61 1ormA9 ASP 124 HB2 -0.14 -0.10 -0.05 -0.04 2.71 2.38 1ormA9 ASP 124 HB3 -0.06 0.03 -0.13 -0.04 2.70 2.50 1ormA9 PHE 125 H 0.26 -0.05 -0.00 -0.55 8.34 7.99 1ormA9 PHE 125 HA 0.20 0.18 0.80 -0.75 4.62 5.05 1ormA9 PHE 125 HB2 0.08 0.03 0.03 -0.04 3.15 3.25 1ormA9 PHE 125 HB3 0.08 -0.06 0.24 -0.04 3.06 3.27 1ormA9 PHE 125 HD2 0.03 0.05 -0.04 -0.04 7.28 7.29 1ormA9 PHE 125 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 1ormA9 PHE 125 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 1ormA9 SER 126 H 0.14 0.29 0.06 -0.55 8.46 8.41 1ormA9 SER 126 HA 0.10 0.28 0.90 -0.75 4.49 5.01 1ormA9 SER 126 HB2 0.03 0.03 0.03 -0.04 3.95 3.99 1ormA9 SER 126 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 1ormA9 TYR 127 H 0.12 0.12 0.16 -0.55 8.29 8.14 1ormA9 TYR 127 HA -0.09 0.19 0.94 -0.75 4.56 4.84 1ormA9 TYR 127 HB2 -0.10 -0.16 0.07 -0.04 3.06 2.84 1ormA9 TYR 127 HB3 -0.12 0.12 -0.07 -0.04 2.98 2.87 1ormA9 TYR 127 HD2 -0.16 0.05 -0.20 -0.04 7.15 6.80 1ormA9 TYR 127 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.75 1ormA9 GLU 128 H -0.21 0.18 0.08 -0.55 8.60 8.10 1ormA9 GLU 128 HA -0.01 0.18 0.78 -0.75 4.29 4.48 1ormA9 GLU 128 HB2 -0.02 -0.20 -0.06 -0.04 2.09 1.78 1ormA9 GLU 128 HB3 -0.01 0.03 -0.19 -0.04 1.99 1.78 1ormA9 GLU 128 HG2 -0.16 0.09 0.16 -0.04 2.34 2.38 1ormA9 GLU 128 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.16 1ormA9 GLN 129 H -0.03 0.18 0.09 -0.55 8.47 8.16 1ormA9 GLN 129 HA -0.04 0.13 0.64 -0.75 4.36 4.34 1ormA9 GLN 129 HB2 -0.42 0.17 0.14 -0.04 2.15 1.99 1ormA9 GLN 129 HB3 -0.32 0.02 0.03 -0.04 2.02 1.72 1ormA9 GLN 129 HG2 -0.01 0.02 -0.57 -0.04 2.40 1.80 1ormA9 GLN 129 HG3 -0.24 -0.01 -0.08 -0.04 2.39 2.02 1ormA9 GLN 129 HE21 -0.07 -0.04 0.00 -0.04 6.97 6.82 1ormA9 GLN 129 HE22 0.03 0.03 0.05 -0.04 7.69 7.75 1ormA9 SER 130 H 0.02 0.11 0.13 -0.55 8.46 8.17 1ormA9 SER 130 HA 0.09 0.36 1.06 -0.75 4.49 5.25 1ormA9 SER 130 HB2 0.05 -0.14 0.20 -0.04 3.95 4.01 1ormA9 SER 130 HB3 0.03 0.09 0.21 -0.04 3.93 4.23 1ormA9 ARG 131 H 0.09 0.17 0.12 -0.55 8.46 8.29 1ormA9 ARG 131 HA 0.06 0.11 0.84 -0.75 4.34 4.59 1ormA9 ARG 131 HB2 0.13 0.15 -0.07 -0.04 1.90 2.07 1ormA9 ARG 131 HB3 0.13 -0.02 0.24 -0.04 1.80 2.11 1ormA9 ARG 131 HG2 -0.04 0.05 0.09 -0.04 1.67 1.72 1ormA9 ARG 131 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 1ormA9 ARG 131 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 1ormA9 ARG 131 HD3 -0.01 0.08 0.04 -0.04 3.22 3.29 1ormA9 ILE 132 H 0.03 -0.11 0.00 -0.55 8.25 7.63 1ormA9 ILE 132 HA 0.01 0.30 0.81 -0.75 4.18 4.54 1ormA9 ILE 132 HB 0.02 -0.04 -0.14 -0.04 1.89 1.70 1ormA9 ILE 132 HG12 -0.00 0.08 0.09 -0.04 1.49 1.61 1ormA9 ILE 132 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1ormA9 ILE 132 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 1ormA9 ILE 132 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1ormA9 ARG 133 H 0.01 0.17 -0.06 -0.55 8.46 8.03 1ormA9 ARG 133 HA 0.00 0.07 0.28 -0.75 4.34 3.94 1ormA9 ARG 133 HB2 -0.00 0.10 -0.39 -0.04 1.90 1.57 1ormA9 ARG 133 HB3 -0.00 0.04 0.28 -0.04 1.80 2.07 1ormA9 ARG 133 HG2 -0.00 0.03 0.05 -0.04 1.67 1.70 1ormA9 ARG 133 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1ormA9 ARG 133 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1ormA9 ARG 133 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 1ormA9 SER 134 H 0.02 -0.22 -0.26 -0.55 8.46 7.44 1ormA9 SER 134 HA 0.01 0.28 0.67 -0.75 4.49 4.69 1ormA9 SER 134 HB2 0.01 -0.07 -0.14 -0.04 3.95 3.72 1ormA9 SER 134 HB3 0.01 -0.21 -0.03 -0.04 3.93 3.66 1ormA9 VAL 135 H 0.02 -0.09 0.00 -0.55 8.24 7.62 1ormA9 VAL 135 HA 0.03 -0.07 0.33 -0.75 4.13 3.67 1ormA9 VAL 135 HB 0.04 -0.05 0.08 -0.04 2.12 2.16 1ormA9 VAL 135 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1ormA9 VAL 135 HG23 0.05 -0.00 0.17 -0.04 0.95 1.13 1ormA9 ASP 136 H 0.01 -0.17 -0.20 -0.55 8.40 7.49 1ormA9 ASP 136 HA 0.00 0.32 0.81 -0.75 4.63 5.00 1ormA9 ASP 136 HB2 0.00 -0.17 -0.00 -0.04 2.71 2.50 1ormA9 ASP 136 HB3 -0.00 -0.05 -0.14 -0.04 2.70 2.47 1ormA9 VAL 137 H 0.00 -0.06 0.07 -0.55 8.24 7.70 1ormA9 VAL 137 HA -0.03 0.28 0.52 -0.75 4.13 4.15 1ormA9 VAL 137 HB 0.00 0.18 -0.58 -0.04 2.12 1.68 1ormA9 VAL 137 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 1ormA9 VAL 137 HG23 -0.01 0.05 -0.50 -0.04 0.95 0.45 1ormA9 GLY 138 H 0.00 0.10 -0.13 -0.55 8.43 7.86 1ormA9 GLY 138 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1ormA9 GLY 138 HA3 0.01 -0.05 0.25 -0.51 4.01 3.70 1ormA9 THR 139 H 0.01 0.18 0.08 -0.55 8.28 8.00 1ormA9 THR 139 HA 0.06 0.01 0.50 -0.75 4.39 4.21 1ormA9 THR 139 HB 0.01 0.37 0.12 -0.04 4.32 4.78 1ormA9 THR 139 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.97 1ormA9 TRP 140 H 0.17 0.04 0.23 -0.55 7.97 7.87 1ormA9 TRP 140 HA -0.12 0.19 0.84 -0.75 4.62 4.77 1ormA9 TRP 140 HB2 -0.19 0.12 0.02 -0.04 3.23 3.14 1ormA9 TRP 140 HB3 -0.14 -0.12 0.02 -0.04 3.23 2.96 1ormA9 TRP 140 HD1 -0.13 -0.13 0.02 -0.04 7.22 6.93 1ormA9 TRP 140 HE1 -0.32 -0.03 -0.08 -0.04 10.20 9.73 1ormA9 TRP 140 HE3 -0.21 -0.07 0.12 -0.04 7.59 7.40 1ormA9 TRP 140 HZ2 -0.15 -0.07 -0.04 -0.04 7.44 7.15 1ormA9 TRP 140 HZ3 -0.16 0.08 0.17 -0.04 7.13 7.18 1ormA9 TRP 140 HH2 -0.09 -0.08 0.06 -0.04 7.19 7.03 1ormA9 ILE 141 H -0.37 0.14 0.10 -0.55 8.25 7.57 1ormA9 ILE 141 HA -0.77 0.24 0.86 -0.75 4.18 3.75 1ormA9 ILE 141 HB -0.27 -0.01 -0.15 -0.04 1.89 1.42 1ormA9 ILE 141 HG12 -0.28 0.05 -0.07 -0.04 1.49 1.15 1ormA9 ILE 141 HG13 -0.34 -0.03 0.02 -0.04 1.21 0.82 1ormA9 ILE 141 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.50 1ormA9 ILE 141 HD13 -0.14 0.00 -0.14 -0.04 0.88 0.57 1ormA9 ALA 142 H -0.59 0.20 0.16 -0.55 8.40 7.62 1ormA9 ALA 142 HA -0.65 0.20 0.72 -0.75 4.34 3.86 1ormA9 ALA 142 HB3 -0.51 0.04 -0.03 -0.04 1.41 0.86 1ormA9 GLY 143 H -0.09 0.30 0.22 -0.55 8.43 8.31 1ormA9 GLY 143 HA2 -0.05 0.05 0.77 -0.51 4.01 4.27 1ormA9 GLY 143 HA3 -0.04 0.01 0.27 -0.51 4.01 3.74 1ormA9 VAL 144 H 0.04 0.15 0.20 -0.55 8.24 8.08 1ormA9 VAL 144 HA 0.08 0.17 0.81 -0.75 4.13 4.44 1ormA9 VAL 144 HB 0.05 0.08 -0.05 -0.04 2.12 2.15 1ormA9 VAL 144 HG13 0.04 0.01 0.11 -0.04 0.97 1.08 1ormA9 VAL 144 HG23 0.06 0.01 0.13 -0.04 0.95 1.10 1ormA9 GLY 145 H 0.14 -0.01 0.04 -0.55 8.43 8.06 1ormA9 GLY 145 HA2 0.19 -0.06 0.38 -0.51 4.01 4.02 1ormA9 GLY 145 HA3 0.10 0.37 1.01 -0.51 4.01 4.99 1ormA9 TYR 146 H 0.04 0.19 0.12 -0.55 8.29 8.09 1ormA9 TYR 146 HA 0.01 -0.16 0.41 -0.75 4.56 4.06 1ormA9 TYR 146 HB2 0.01 0.03 0.13 -0.04 3.06 3.19 1ormA9 TYR 146 HB3 0.02 0.14 -0.36 -0.04 2.98 2.73 1ormA9 TYR 146 HD2 0.02 -0.08 -0.19 -0.04 7.15 6.85 1ormA9 TYR 146 HE2 0.01 0.05 -0.19 -0.04 6.85 6.68 1ormA9 ARG 147 H -0.06 0.23 0.11 -0.55 8.46 8.19 1ormA9 ARG 147 HA -0.13 0.05 0.40 -0.75 4.34 3.90 1ormA9 ARG 147 HB2 -0.17 0.01 -0.02 -0.04 1.90 1.68 1ormA9 ARG 147 HB3 -0.42 0.06 0.23 -0.04 1.80 1.63 1ormA9 ARG 147 HG2 -1.29 0.09 -0.48 -0.04 1.67 -0.04 1ormA9 ARG 147 HG3 -0.29 -0.13 -0.04 -0.04 1.67 1.17 1ormA9 ARG 147 HD2 -0.32 0.01 -0.07 -0.04 3.22 2.79 1ormA9 ARG 147 HD3 -0.21 0.02 -0.08 -0.04 3.22 2.91 1ormA9 PHE 148 H 0.02 0.04 0.02 -0.55 8.34 7.87 1ormA9 PHE 148 HA -0.06 0.01 0.26 -0.75 4.62 4.07 1ormA9 PHE 148 HB2 -0.07 -0.05 -0.02 -0.04 3.15 2.97 1ormA9 PHE 148 HB3 -0.08 0.13 -0.32 -0.04 3.06 2.75 1ormA9 PHE 148 HD2 -0.04 0.01 0.07 -0.04 7.28 7.29 1ormA9 PHE 148 HE2 -0.02 0.01 0.03 -0.04 7.38 7.36 1ormA9 PHE 148 HZ -0.02 0.01 0.03 -0.04 7.32 7.30