============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 11 0.900 7.975 7.498 25.736 -99.200 -91.000 HIS 15 0.900 -0.732 7.640 17.070 -99.200 -91.000 PHE 20 1.000 -8.159 -0.132 0.423 -99.200 -91.000 PHE 25 1.000 -4.047 0.569 11.299 -99.200 -91.000 PHE 32 1.000 1.797 0.311 3.727 -99.200 -91.000 HIS 34 0.900 -6.876 -2.836 8.806 -99.200 -91.000 HIS 39 0.900 -9.920 -2.390 4.213 -99.200 -91.000 PHE 41 1.000 -4.127 -2.184 -1.683 -99.200 -91.000 HIS 48 0.900 7.910 -5.669 -6.480 -99.200 -91.000 HIS 50 0.900 -0.699 0.294 -11.581 -99.200 -91.000 PHE 54 1.000 10.669 10.269 -2.738 -99.200 -91.000 TYR 55 0.840 8.461 13.113 -5.586 -99.200 -91.000 TYR 57 0.840 4.036 4.538 -0.916 -99.200 -91.000 PHE 63 1.000 -6.787 6.592 -7.052 -99.200 -91.000 TYR 73 0.840 -10.792 2.283 -9.839 -99.200 -91.000 TYR 78 0.840 -7.772 0.736 -17.329 -99.200 -91.000 TRP 83 1.040 -1.434 5.704 -9.151 -99.200 -91.000 TRP6 83 1.020 -2.437 3.569 -9.154 -99.200 -91.000 TYR 88 0.840 -4.761 11.688 -7.071 -99.200 -91.000 PHE 101 1.000 6.741 1.004 3.798 -99.200 -91.000 TYR 107 0.840 11.083 1.051 -5.417 -99.200 -91.000 PHE 114 1.000 26.894 -8.972 -13.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wirA9 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1wirA9 GLY 1 HA3 0.00 -0.08 0.23 -0.51 4.01 3.65 1wirA9 SER 2 H 0.00 0.14 0.13 -0.55 8.46 8.19 1wirA9 SER 2 HA 0.00 0.20 0.90 -0.75 4.49 4.84 1wirA9 SER 2 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 1wirA9 SER 2 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1wirA9 SER 3 H 0.00 0.18 0.18 -0.55 8.46 8.28 1wirA9 SER 3 HA 0.00 0.22 0.92 -0.75 4.49 4.88 1wirA9 SER 3 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 1wirA9 SER 3 HB3 0.00 -0.05 0.06 -0.04 3.93 3.89 1wirA9 GLY 4 H 0.00 0.16 0.05 -0.55 8.43 8.10 1wirA9 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1wirA9 GLY 4 HA3 0.00 0.16 0.48 -0.51 4.01 4.14 1wirA9 SER 5 H 0.00 0.13 0.10 -0.55 8.46 8.14 1wirA9 SER 5 HA 0.00 0.05 0.49 -0.75 4.49 4.27 1wirA9 SER 5 HB2 0.00 -0.01 0.11 -0.04 3.95 4.02 1wirA9 SER 5 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 1wirA9 SER 6 H -0.00 0.15 0.25 -0.55 8.46 8.31 1wirA9 SER 6 HA -0.00 -0.00 0.47 -0.75 4.49 4.20 1wirA9 SER 6 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 1wirA9 SER 6 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 1wirA9 GLY 7 H -0.00 0.08 0.12 -0.55 8.43 8.08 1wirA9 GLY 7 HA2 0.00 0.21 0.81 -0.51 4.01 4.53 1wirA9 GLY 7 HA3 0.00 -0.05 0.36 -0.51 4.01 3.82 1wirA9 GLU 8 H 0.00 0.06 0.15 -0.55 8.60 8.26 1wirA9 GLU 8 HA 0.01 0.12 0.44 -0.75 4.29 4.10 1wirA9 GLU 8 HB2 -0.00 -0.01 0.20 -0.04 2.09 2.24 1wirA9 GLU 8 HB3 -0.00 -0.05 0.10 -0.04 1.99 1.99 1wirA9 GLU 8 HG2 0.01 0.06 0.10 -0.04 2.34 2.48 1wirA9 GLU 8 HG3 0.01 -0.03 0.14 -0.04 2.34 2.41 1wirA9 PRO 9 HA -0.06 0.14 0.37 -0.51 4.44 4.38 1wirA9 PRO 9 HB2 -0.18 0.02 0.09 -0.04 2.28 2.17 1wirA9 PRO 9 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1wirA9 PRO 9 HG2 0.09 -0.06 0.02 -0.04 2.03 2.03 1wirA9 PRO 9 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1wirA9 PRO 9 HD2 0.03 0.00 0.24 -0.04 3.68 3.92 1wirA9 PRO 9 HD3 0.02 0.27 0.22 -0.04 3.65 4.12 1wirA9 ALA 10 H -0.04 -0.05 -1.00 -0.55 8.40 6.77 1wirA9 ALA 10 HA -0.04 -0.01 0.21 -0.75 4.34 3.75 1wirA9 ALA 10 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.26 1wirA9 HIS 11 H 0.03 -0.03 -0.10 -0.55 8.41 7.77 1wirA9 HIS 11 HA 0.01 0.24 0.85 -0.75 4.63 4.98 1wirA9 HIS 11 HB2 0.01 -0.06 0.01 -0.04 3.26 3.18 1wirA9 HIS 11 HB3 0.01 -0.01 -0.04 -0.04 3.20 3.11 1wirA9 HIS 11 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 1wirA9 HIS 11 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1wirA9 GLY 12 H 0.15 0.15 0.13 -0.55 8.43 8.31 1wirA9 GLY 12 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 1wirA9 GLY 12 HA3 0.05 0.21 0.91 -0.51 4.01 4.67 1wirA9 ARG 13 H 0.07 0.15 0.07 -0.55 8.46 8.18 1wirA9 ARG 13 HA 0.27 0.25 0.81 -0.75 4.34 4.92 1wirA9 ARG 13 HB2 0.06 0.04 0.17 -0.04 1.90 2.12 1wirA9 ARG 13 HB3 0.07 0.01 -0.07 -0.04 1.80 1.76 1wirA9 ARG 13 HG2 0.06 0.02 -0.02 -0.04 1.67 1.69 1wirA9 ARG 13 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1wirA9 ARG 13 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1wirA9 ARG 13 HD3 0.04 -0.13 0.04 -0.04 3.22 3.13 1wirA9 GLN 14 H 0.04 0.16 -0.17 -0.55 8.47 7.96 1wirA9 GLN 14 HA 0.12 0.19 0.96 -0.75 4.36 4.88 1wirA9 GLN 14 HB2 0.02 0.06 0.04 -0.04 2.15 2.23 1wirA9 GLN 14 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 1wirA9 GLN 14 HG2 -0.01 -0.10 0.11 -0.04 2.40 2.35 1wirA9 GLN 14 HG3 -0.06 0.12 0.19 -0.04 2.39 2.60 1wirA9 GLN 14 HE21 -0.01 0.04 0.07 -0.04 6.97 7.02 1wirA9 GLN 14 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1wirA9 HIS 15 H 0.22 0.27 0.12 -0.55 8.41 8.49 1wirA9 HIS 15 HA 0.03 0.31 0.86 -0.75 4.63 5.08 1wirA9 HIS 15 HB2 -0.01 0.02 -0.07 -0.04 3.26 3.16 1wirA9 HIS 15 HB3 -0.01 -0.09 -0.27 -0.04 3.20 2.78 1wirA9 HIS 15 HD2 -0.04 -0.05 -0.26 -0.04 6.97 6.57 1wirA9 HIS 15 HE1 0.01 0.05 -0.15 -0.04 7.75 7.61 1wirA9 THR 16 H 0.09 0.75 0.18 -0.55 8.28 8.76 1wirA9 THR 16 HA 0.06 0.25 0.97 -0.75 4.39 4.91 1wirA9 THR 16 HB 0.02 -0.14 0.05 -0.04 4.32 4.21 1wirA9 THR 16 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1wirA9 PRO 17 HA 0.12 0.18 0.27 -0.51 4.44 4.49 1wirA9 PRO 17 HB2 0.04 0.21 -0.02 -0.04 2.28 2.48 1wirA9 PRO 17 HB3 0.03 -0.01 -0.06 -0.04 2.02 1.95 1wirA9 PRO 17 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 1wirA9 PRO 17 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1wirA9 PRO 17 HD2 0.03 -0.02 0.22 -0.04 3.68 3.87 1wirA9 PRO 17 HD3 0.04 0.25 0.16 -0.04 3.65 4.06 1wirA9 CYS 18 H 0.16 0.03 0.08 -0.55 8.50 8.22 1wirA9 CYS 18 HA 0.11 0.04 0.62 -0.75 4.58 4.60 1wirA9 CYS 18 HB2 0.44 0.08 0.07 -0.04 2.97 3.51 1wirA9 CYS 18 HB3 0.27 0.05 -0.13 -0.04 2.97 3.11 1wirA9 LEU 19 H 0.09 -0.01 0.13 -0.55 8.37 8.04 1wirA9 LEU 19 HA -0.13 0.21 0.47 -0.75 4.35 4.15 1wirA9 LEU 19 HB2 -0.48 -0.10 0.07 -0.04 1.64 1.09 1wirA9 LEU 19 HB3 -0.40 0.08 -0.01 -0.04 1.64 1.26 1wirA9 LEU 19 HG -0.12 0.04 0.01 -0.04 1.64 1.52 1wirA9 LEU 19 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1wirA9 LEU 19 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 1wirA9 PHE 20 H 0.14 -0.12 0.04 -0.55 8.34 7.85 1wirA9 PHE 20 HA -0.17 0.27 0.54 -0.75 4.62 4.51 1wirA9 PHE 20 HB2 -0.73 -0.13 0.10 -0.04 3.15 2.35 1wirA9 PHE 20 HB3 -0.58 0.05 0.04 -0.04 3.06 2.53 1wirA9 PHE 20 HD2 -0.13 -0.01 0.03 -0.04 7.28 7.13 1wirA9 PHE 20 HE2 -0.23 -0.04 -0.16 -0.04 7.38 6.91 1wirA9 PHE 20 HZ -1.60 0.03 -0.11 -0.04 7.32 5.60 1wirA9 CYS 21 H 0.32 -0.15 -0.09 -0.55 8.50 8.04 1wirA9 CYS 21 HA 0.12 0.34 0.82 -0.75 4.58 5.10 1wirA9 CYS 21 HB2 0.19 -0.03 0.11 -0.04 2.97 3.19 1wirA9 CYS 21 HB3 0.37 0.04 -0.04 -0.04 2.97 3.31 1wirA9 ASP 22 H 0.09 0.16 0.03 -0.55 8.40 8.13 1wirA9 ASP 22 HA 0.05 0.30 0.81 -0.75 4.63 5.04 1wirA9 ASP 22 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1wirA9 ASP 22 HB3 0.02 0.09 0.00 -0.04 2.70 2.78 1wirA9 ARG 23 H 0.15 0.10 -0.41 -0.55 8.46 7.75 1wirA9 ARG 23 HA -0.13 0.15 0.70 -0.75 4.34 4.31 1wirA9 ARG 23 HB2 0.26 -0.09 0.05 -0.04 1.90 2.08 1wirA9 ARG 23 HB3 -0.45 0.10 -0.10 -0.04 1.80 1.31 1wirA9 ARG 23 HG2 -0.14 0.07 -0.01 -0.04 1.67 1.55 1wirA9 ARG 23 HG3 0.05 -0.08 -0.07 -0.04 1.67 1.53 1wirA9 ARG 23 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1wirA9 ARG 23 HD3 -0.57 -0.04 -0.03 -0.04 3.22 2.54 1wirA9 LEU 24 H -0.27 0.16 0.14 -0.55 8.37 7.85 1wirA9 LEU 24 HA -0.00 0.14 0.41 -0.75 4.35 4.14 1wirA9 LEU 24 HB2 -0.15 -0.01 0.05 -0.04 1.64 1.49 1wirA9 LEU 24 HB3 -0.02 -0.01 -0.19 -0.04 1.64 1.38 1wirA9 LEU 24 HG -0.06 0.05 -0.13 -0.04 1.64 1.46 1wirA9 LEU 24 HD13 -0.10 0.00 -0.06 -0.04 0.93 0.74 1wirA9 LEU 24 HD23 0.02 0.00 -0.25 -0.04 0.89 0.63 1wirA9 PHE 25 H 0.16 0.39 -0.01 -0.55 8.34 8.33 1wirA9 PHE 25 HA -0.01 0.12 0.80 -0.75 4.62 4.78 1wirA9 PHE 25 HB2 -0.07 0.11 0.01 -0.04 3.15 3.16 1wirA9 PHE 25 HB3 -0.06 -0.12 -0.01 -0.04 3.06 2.83 1wirA9 PHE 25 HD2 -0.05 0.12 -0.19 -0.04 7.28 7.11 1wirA9 PHE 25 HE2 -0.13 -0.02 -0.12 -0.04 7.38 7.08 1wirA9 PHE 25 HZ -0.90 -0.04 -0.08 -0.04 7.32 6.25 1wirA9 ALA 26 H 0.04 0.17 0.11 -0.55 8.40 8.17 1wirA9 ALA 26 HA -0.41 0.20 0.46 -0.75 4.34 3.84 1wirA9 ALA 26 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 1wirA9 SER 27 H 0.03 0.04 -0.10 -0.55 8.46 7.89 1wirA9 SER 27 HA -0.00 0.30 0.93 -0.75 4.49 4.96 1wirA9 SER 27 HB2 0.02 -0.11 0.02 -0.04 3.95 3.84 1wirA9 SER 27 HB3 0.04 -0.04 0.10 -0.04 3.93 3.98 1wirA9 ALA 28 H 0.01 0.24 0.09 -0.55 8.40 8.19 1wirA9 ALA 28 HA -0.29 0.16 0.36 -0.75 4.34 3.81 1wirA9 ALA 28 HB3 -0.14 0.01 -0.04 -0.04 1.41 1.21 1wirA9 GLU 29 H 0.03 0.12 -0.10 -0.55 8.60 8.11 1wirA9 GLU 29 HA 0.13 0.05 0.34 -0.75 4.29 4.05 1wirA9 GLU 29 HB2 0.07 -0.04 0.04 -0.04 2.09 2.12 1wirA9 GLU 29 HB3 0.08 0.08 -0.04 -0.04 1.99 2.07 1wirA9 GLU 29 HG2 0.34 0.01 0.05 -0.04 2.34 2.70 1wirA9 GLU 29 HG3 0.28 -0.03 0.07 -0.04 2.34 2.61 1wirA9 GLU 30 H -0.04 0.06 -0.40 -0.55 8.60 7.67 1wirA9 GLU 30 HA -0.02 0.05 0.29 -0.75 4.29 3.86 1wirA9 GLU 30 HB2 0.05 0.17 0.08 -0.04 2.09 2.35 1wirA9 GLU 30 HB3 0.24 0.06 -0.04 -0.04 1.99 2.21 1wirA9 GLU 30 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1wirA9 GLU 30 HG3 0.08 -0.07 0.05 -0.04 2.34 2.36 1wirA9 THR 31 H -0.43 0.34 -0.44 -0.55 8.28 7.20 1wirA9 THR 31 HA -1.51 0.05 0.43 -0.75 4.39 2.61 1wirA9 THR 31 HB -0.69 -0.03 0.17 -0.04 4.32 3.73 1wirA9 THR 31 HG23 -0.25 0.01 -0.08 -0.04 1.22 0.86 1wirA9 PHE 32 H -0.68 0.44 0.08 -0.55 8.34 7.63 1wirA9 PHE 32 HA -0.04 0.01 0.37 -0.75 4.62 4.20 1wirA9 PHE 32 HB2 -0.18 0.07 0.18 -0.04 3.15 3.18 1wirA9 PHE 32 HB3 -0.15 -0.08 0.05 -0.04 3.06 2.84 1wirA9 PHE 32 HD2 -0.26 -0.03 -0.04 -0.04 7.28 6.91 1wirA9 PHE 32 HE2 -0.85 0.00 -0.09 -0.04 7.38 6.40 1wirA9 PHE 32 HZ -0.15 0.07 -0.06 -0.04 7.32 7.14 1wirA9 SER 33 H 0.04 0.52 -0.13 -0.55 8.46 8.35 1wirA9 SER 33 HA 0.01 -0.00 0.35 -0.75 4.49 4.09 1wirA9 SER 33 HB2 0.02 -0.00 0.06 -0.04 3.95 3.98 1wirA9 SER 33 HB3 0.01 0.10 0.01 -0.04 3.93 4.00 1wirA9 HIS 34 H -0.03 0.41 -0.28 -0.55 8.41 7.97 1wirA9 HIS 34 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1wirA9 HIS 34 HB2 0.01 -0.01 0.16 -0.04 3.26 3.39 1wirA9 HIS 34 HB3 -0.39 0.22 0.34 -0.04 3.20 3.34 1wirA9 HIS 34 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1wirA9 HIS 34 HE1 -0.06 0.02 -0.01 -0.04 7.75 7.66 1wirA9 CYS 35 H -0.06 0.67 -0.08 -0.55 8.50 8.48 1wirA9 CYS 35 HA -0.45 -0.15 0.54 -0.75 4.58 3.76 1wirA9 CYS 35 HB2 0.24 0.23 0.16 -0.04 2.97 3.56 1wirA9 CYS 35 HB3 0.34 -0.05 0.07 -0.04 2.97 3.28 1wirA9 LYS 36 H -0.04 0.49 -0.20 -0.55 8.42 8.12 1wirA9 LYS 36 HA -0.04 -0.04 0.21 -0.75 4.32 3.70 1wirA9 LYS 36 HB2 -0.03 0.11 0.13 -0.04 1.87 2.04 1wirA9 LYS 36 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.64 1wirA9 LYS 36 HG2 -0.10 -0.06 -0.28 -0.04 1.46 0.98 1wirA9 LYS 36 HG3 -0.08 0.15 -0.04 -0.04 1.46 1.45 1wirA9 LYS 36 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1wirA9 LYS 36 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.54 1wirA9 LYS 36 HE2 -0.11 0.04 -0.01 -0.04 2.99 2.87 1wirA9 LYS 36 HE3 -0.18 -0.23 0.08 -0.04 2.99 2.63 1wirA9 LEU 37 H -0.11 0.24 -0.46 -0.55 8.37 7.49 1wirA9 LEU 37 HA -0.05 0.16 0.77 -0.75 4.35 4.48 1wirA9 LEU 37 HB2 -0.05 0.02 0.17 -0.04 1.64 1.74 1wirA9 LEU 37 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 1wirA9 LEU 37 HG -0.03 0.13 -0.04 -0.04 1.64 1.66 1wirA9 LEU 37 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 1wirA9 LEU 37 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1wirA9 GLU 38 H -0.28 0.64 0.21 -0.55 8.60 8.62 1wirA9 GLU 38 HA -0.12 0.15 0.67 -0.75 4.29 4.23 1wirA9 GLU 38 HB2 -0.81 -0.08 0.23 -0.04 2.09 1.39 1wirA9 GLU 38 HB3 -0.31 -0.01 0.05 -0.04 1.99 1.68 1wirA9 GLU 38 HG2 -0.07 -0.01 0.07 -0.04 2.34 2.29 1wirA9 GLU 38 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 1wirA9 HIS 39 H -0.57 0.08 0.22 -0.55 8.41 7.58 1wirA9 HIS 39 HA -0.21 0.08 0.47 -0.75 4.63 4.22 1wirA9 HIS 39 HB2 -0.39 0.02 0.18 -0.04 3.26 3.02 1wirA9 HIS 39 HB3 -0.85 -0.05 0.17 -0.04 3.20 2.43 1wirA9 HIS 39 HD2 0.03 -0.06 0.07 -0.04 6.97 6.97 1wirA9 HIS 39 HE1 0.06 0.05 -0.06 -0.04 7.75 7.75 1wirA9 GLN 40 H -0.09 -0.08 -1.22 -0.55 8.47 6.54 1wirA9 GLN 40 HA -0.03 0.26 0.06 -0.75 4.36 3.89 1wirA9 GLN 40 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 1wirA9 GLN 40 HB3 -0.02 0.09 -0.11 -0.04 2.02 1.94 1wirA9 GLN 40 HG2 -0.01 -0.04 -0.88 -0.04 2.40 1.43 1wirA9 GLN 40 HG3 0.02 -0.02 -0.05 -0.04 2.39 2.29 1wirA9 GLN 40 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.82 1wirA9 GLN 40 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1wirA9 PHE 41 H 0.07 0.49 -0.62 -0.55 8.34 7.72 1wirA9 PHE 41 HA -0.00 0.18 0.90 -0.75 4.62 4.93 1wirA9 PHE 41 HB2 -0.08 0.09 -0.07 -0.04 3.15 3.05 1wirA9 PHE 41 HB3 -0.18 -0.10 -0.10 -0.04 3.06 2.65 1wirA9 PHE 41 HD2 0.23 -0.01 -0.14 -0.04 7.28 7.31 1wirA9 PHE 41 HE2 0.17 -0.01 -0.15 -0.04 7.38 7.35 1wirA9 PHE 41 HZ 0.04 -0.02 -0.13 -0.04 7.32 7.17 1wirA9 ASN 42 H -0.37 0.25 0.06 -0.55 8.53 7.93 1wirA9 ASN 42 HA -0.34 0.13 0.76 -0.75 4.76 4.56 1wirA9 ASN 42 HB2 -0.23 -0.05 0.04 -0.04 2.88 2.60 1wirA9 ASN 42 HB3 -0.19 -0.05 0.04 -0.04 2.79 2.54 1wirA9 ASN 42 HD21 -0.06 0.14 -0.06 -0.04 7.03 7.02 1wirA9 ASN 42 HD22 -0.11 -0.02 0.07 -0.04 7.74 7.64 1wirA9 ILE 43 H -0.39 0.17 0.13 -0.55 8.25 7.61 1wirA9 ILE 43 HA -0.35 0.20 0.51 -0.75 4.18 3.78 1wirA9 ILE 43 HB -0.15 0.05 0.04 -0.04 1.89 1.79 1wirA9 ILE 43 HG12 -0.42 0.00 -0.08 -0.04 1.49 0.95 1wirA9 ILE 43 HG13 -0.18 -0.01 -0.19 -0.04 1.21 0.79 1wirA9 ILE 43 HG23 -1.13 -0.03 0.02 -0.04 0.93 -0.25 1wirA9 ILE 43 HD13 0.21 0.02 -0.05 -0.04 0.88 1.02 1wirA9 ASP 44 H -0.30 0.07 0.02 -0.55 8.40 7.64 1wirA9 ASP 44 HA -0.16 0.11 0.35 -0.75 4.63 4.18 1wirA9 ASP 44 HB2 -0.14 0.02 0.09 -0.04 2.71 2.64 1wirA9 ASP 44 HB3 -0.09 -0.05 0.07 -0.04 2.70 2.59 1wirA9 SER 45 H -0.12 0.03 -0.33 -0.55 8.46 7.50 1wirA9 SER 45 HA 0.05 0.09 0.30 -0.75 4.49 4.17 1wirA9 SER 45 HB2 -0.10 0.09 -0.01 -0.04 3.95 3.90 1wirA9 SER 45 HB3 -0.01 0.08 -0.02 -0.04 3.93 3.95 1wirA9 MET 46 H -0.06 0.20 -0.46 -0.55 8.47 7.60 1wirA9 MET 46 HA 0.18 0.07 0.39 -0.75 4.52 4.40 1wirA9 MET 46 HB2 0.02 0.15 0.13 -0.04 2.15 2.41 1wirA9 MET 46 HB3 0.07 -0.03 -0.00 -0.04 2.03 2.03 1wirA9 MET 46 HG2 -0.03 0.15 0.11 -0.04 2.63 2.83 1wirA9 MET 46 HG3 0.39 -0.05 0.01 -0.04 2.56 2.87 1wirA9 MET 46 HE3 0.32 0.00 0.00 -0.04 2.10 2.38 1wirA9 VAL 47 H 0.01 0.40 -0.16 -0.55 8.24 7.94 1wirA9 VAL 47 HA 0.11 -0.09 0.31 -0.75 4.13 3.71 1wirA9 VAL 47 HB -0.12 0.13 0.09 -0.04 2.12 2.18 1wirA9 VAL 47 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.81 1wirA9 VAL 47 HG23 -0.02 -0.05 -0.05 -0.04 0.95 0.80 1wirA9 HIS 48 H 0.10 0.49 -0.21 -0.55 8.41 8.25 1wirA9 HIS 48 HA 0.08 0.06 0.42 -0.75 4.63 4.44 1wirA9 HIS 48 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 1wirA9 HIS 48 HB3 0.02 -0.01 -0.04 -0.04 3.20 3.13 1wirA9 HIS 48 HD2 -0.04 -0.12 -0.16 -0.04 6.97 6.60 1wirA9 HIS 48 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1wirA9 LYS 49 H 0.13 0.60 -0.09 -0.55 8.42 8.51 1wirA9 LYS 49 HA 0.03 0.05 0.50 -0.75 4.32 4.14 1wirA9 LYS 49 HB2 0.06 0.12 0.15 -0.04 1.87 2.15 1wirA9 LYS 49 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 1wirA9 LYS 49 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.42 1wirA9 LYS 49 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1wirA9 LYS 49 HD2 -0.30 0.01 -0.33 -0.04 1.69 1.03 1wirA9 LYS 49 HD3 -0.13 -0.04 -0.00 -0.04 1.68 1.47 1wirA9 LYS 49 HE2 -0.08 0.04 0.04 -0.04 2.99 2.96 1wirA9 LYS 49 HE3 -0.69 -0.04 -0.05 -0.04 2.99 2.18 1wirA9 HIS 50 H 0.22 0.63 0.09 -0.55 8.41 8.80 1wirA9 HIS 50 HA 0.13 0.11 0.51 -0.75 4.63 4.63 1wirA9 HIS 50 HB2 0.35 0.08 0.06 -0.04 3.26 3.71 1wirA9 HIS 50 HB3 0.37 -0.09 0.11 -0.04 3.20 3.55 1wirA9 HIS 50 HD2 0.02 -0.05 -0.07 -0.04 6.97 6.82 1wirA9 HIS 50 HE1 0.19 0.09 -0.11 -0.04 7.75 7.88 1wirA9 GLY 51 H 0.13 0.19 -1.34 -0.55 8.43 6.87 1wirA9 GLY 51 HA2 0.09 0.15 0.29 -0.51 4.01 4.03 1wirA9 GLY 51 HA3 0.08 -0.08 0.25 -0.51 4.01 3.75 1wirA9 LEU 52 H 0.19 0.12 -0.52 -0.55 8.37 7.62 1wirA9 LEU 52 HA 0.20 -0.04 0.31 -0.75 4.35 4.07 1wirA9 LEU 52 HB2 0.17 -0.06 0.00 -0.04 1.64 1.71 1wirA9 LEU 52 HB3 0.17 -0.11 -0.22 -0.04 1.64 1.44 1wirA9 LEU 52 HG 0.22 0.11 -0.20 -0.04 1.64 1.74 1wirA9 LEU 52 HD13 -0.08 -0.03 -0.23 -0.04 0.93 0.55 1wirA9 LEU 52 HD23 0.20 0.05 -0.20 -0.04 0.89 0.90 1wirA9 GLU 53 H 0.18 -0.02 0.23 -0.55 8.60 8.44 1wirA9 GLU 53 HA 0.07 0.32 0.80 -0.75 4.29 4.72 1wirA9 GLU 53 HB2 0.15 -0.13 0.16 -0.04 2.09 2.23 1wirA9 GLU 53 HB3 0.10 -0.13 0.21 -0.04 1.99 2.13 1wirA9 GLU 53 HG2 0.01 0.37 -0.03 -0.04 2.34 2.64 1wirA9 GLU 53 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 1wirA9 PHE 54 H 0.24 0.21 0.13 -0.55 8.34 8.38 1wirA9 PHE 54 HA 0.09 0.08 0.34 -0.75 4.62 4.37 1wirA9 PHE 54 HB2 -0.00 0.04 0.15 -0.04 3.15 3.30 1wirA9 PHE 54 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.08 1wirA9 PHE 54 HD2 -0.54 -0.06 -0.08 -0.04 7.28 6.57 1wirA9 PHE 54 HE2 -0.80 0.01 -0.02 -0.04 7.38 6.53 1wirA9 PHE 54 HZ -0.18 0.02 -0.01 -0.04 7.32 7.10 1wirA9 TYR 55 H 0.44 0.02 -0.22 -0.55 8.29 7.98 1wirA9 TYR 55 HA 0.07 0.19 0.65 -0.75 4.56 4.71 1wirA9 TYR 55 HB2 0.22 -0.06 0.11 -0.04 3.06 3.29 1wirA9 TYR 55 HB3 0.16 0.06 -0.04 -0.04 2.98 3.12 1wirA9 TYR 55 HD2 0.19 0.00 0.04 -0.04 7.15 7.34 1wirA9 TYR 55 HE2 0.12 0.03 -0.00 -0.04 6.85 6.96 1wirA9 GLY 56 H 0.28 -0.02 -0.07 -0.55 8.43 8.07 1wirA9 GLY 56 HA2 0.21 0.09 0.34 -0.51 4.01 4.14 1wirA9 GLY 56 HA3 0.20 -0.09 0.37 -0.51 4.01 3.98 1wirA9 TYR 57 H 0.22 0.72 -0.34 -0.55 8.29 8.34 1wirA9 TYR 57 HA -0.11 -0.00 0.29 -0.75 4.56 3.98 1wirA9 TYR 57 HB2 -0.01 -0.01 -0.10 -0.04 3.06 2.90 1wirA9 TYR 57 HB3 -0.02 0.20 -0.09 -0.04 2.98 3.03 1wirA9 TYR 57 HD2 -0.10 0.07 -0.07 -0.04 7.15 7.02 1wirA9 TYR 57 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1wirA9 ILE 58 H 0.02 0.33 -0.25 -0.55 8.25 7.80 1wirA9 ILE 58 HA -0.42 -0.08 0.37 -0.75 4.18 3.30 1wirA9 ILE 58 HB 0.08 0.14 0.20 -0.04 1.89 2.26 1wirA9 ILE 58 HG12 -0.06 -0.09 0.17 -0.04 1.49 1.46 1wirA9 ILE 58 HG13 -0.12 0.26 0.32 -0.04 1.21 1.63 1wirA9 ILE 58 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1wirA9 ILE 58 HD13 -0.17 -0.02 0.08 -0.04 0.88 0.73 1wirA9 LYS 59 H -0.01 0.46 -0.24 -0.55 8.42 8.06 1wirA9 LYS 59 HA 0.05 0.02 0.23 -0.75 4.32 3.87 1wirA9 LYS 59 HB2 0.12 0.14 0.13 -0.04 1.87 2.22 1wirA9 LYS 59 HB3 0.23 0.21 0.13 -0.04 1.79 2.32 1wirA9 LYS 59 HG2 0.20 -0.08 -0.06 -0.04 1.46 1.48 1wirA9 LYS 59 HG3 0.17 0.03 -0.09 -0.04 1.46 1.53 1wirA9 LYS 59 HD2 0.26 -0.02 -0.00 -0.04 1.69 1.89 1wirA9 LYS 59 HD3 0.24 0.10 -0.07 -0.04 1.68 1.92 1wirA9 LYS 59 HE2 0.11 -0.03 -0.18 -0.04 2.99 2.86 1wirA9 LYS 59 HE3 0.12 -0.02 -0.10 -0.04 2.99 2.95 1wirA9 LEU 60 H -0.47 0.40 -0.30 -0.55 8.37 7.46 1wirA9 LEU 60 HA -0.98 0.01 0.39 -0.75 4.35 3.01 1wirA9 LEU 60 HB2 -1.28 -0.01 0.05 -0.04 1.64 0.35 1wirA9 LEU 60 HB3 -0.56 0.20 0.14 -0.04 1.64 1.38 1wirA9 LEU 60 HG -0.51 -0.03 -0.06 -0.04 1.64 0.99 1wirA9 LEU 60 HD13 -0.17 -0.02 -0.32 -0.04 0.93 0.38 1wirA9 LEU 60 HD23 -0.99 -0.01 -0.01 -0.04 0.89 -0.16 1wirA9 ILE 61 H -0.47 0.48 -0.14 -0.55 8.25 7.57 1wirA9 ILE 61 HA -0.21 -0.00 0.39 -0.75 4.18 3.60 1wirA9 ILE 61 HB -0.29 0.12 0.16 -0.04 1.89 1.85 1wirA9 ILE 61 HG12 -0.99 0.26 -0.01 -0.04 1.49 0.71 1wirA9 ILE 61 HG13 -0.61 -0.06 -0.17 -0.04 1.21 0.33 1wirA9 ILE 61 HG23 -0.10 -0.04 -0.15 -0.04 0.93 0.60 1wirA9 ILE 61 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1wirA9 ASN 62 H -0.15 0.63 0.05 -0.55 8.53 8.52 1wirA9 ASN 62 HA -0.04 -0.05 0.43 -0.75 4.76 4.34 1wirA9 ASN 62 HB2 0.06 0.11 0.12 -0.04 2.88 3.13 1wirA9 ASN 62 HB3 0.15 -0.00 0.10 -0.04 2.79 3.00 1wirA9 ASN 62 HD21 0.07 0.32 -0.15 -0.04 7.03 7.23 1wirA9 ASN 62 HD22 0.04 -0.25 -0.26 -0.04 7.74 7.22 1wirA9 PHE 63 H -0.15 0.50 -0.40 -0.55 8.34 7.73 1wirA9 PHE 63 HA -0.74 -0.03 0.40 -0.75 4.62 3.50 1wirA9 PHE 63 HB2 -0.71 0.03 0.16 -0.04 3.15 2.58 1wirA9 PHE 63 HB3 -0.38 0.16 0.19 -0.04 3.06 3.00 1wirA9 PHE 63 HD2 -0.27 0.05 -0.02 -0.04 7.28 7.00 1wirA9 PHE 63 HE2 0.19 0.02 -0.06 -0.04 7.38 7.49 1wirA9 PHE 63 HZ 0.28 -0.01 -0.07 -0.04 7.32 7.48 1wirA9 ILE 64 H -0.18 0.47 -0.28 -0.55 8.25 7.70 1wirA9 ILE 64 HA -0.55 -0.04 0.53 -0.75 4.18 3.37 1wirA9 ILE 64 HB -0.32 0.11 0.10 -0.04 1.89 1.74 1wirA9 ILE 64 HG12 -0.28 -0.07 -0.05 -0.04 1.49 1.06 1wirA9 ILE 64 HG13 -0.13 0.28 0.10 -0.04 1.21 1.41 1wirA9 ILE 64 HG23 -0.63 0.01 -0.16 -0.04 0.93 0.11 1wirA9 ILE 64 HD13 -0.57 -0.05 -0.07 -0.04 0.88 0.15 1wirA9 ARG 65 H -0.17 0.27 -0.18 -0.55 8.46 7.84 1wirA9 ARG 65 HA -0.12 0.13 0.43 -0.75 4.34 4.03 1wirA9 ARG 65 HB2 -0.04 0.07 0.15 -0.04 1.90 2.04 1wirA9 ARG 65 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 1wirA9 ARG 65 HG2 -0.11 0.26 0.04 -0.04 1.67 1.82 1wirA9 ARG 65 HG3 -0.05 -0.18 -0.08 -0.04 1.67 1.32 1wirA9 ARG 65 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1wirA9 ARG 65 HD3 -0.09 0.05 -0.09 -0.04 3.22 3.05 1wirA9 LEU 66 H -0.09 0.41 -0.24 -0.55 8.37 7.91 1wirA9 LEU 66 HA -0.03 0.11 0.68 -0.75 4.35 4.36 1wirA9 LEU 66 HB2 0.12 -0.00 0.05 -0.04 1.64 1.76 1wirA9 LEU 66 HB3 0.18 -0.02 0.12 -0.04 1.64 1.88 1wirA9 LEU 66 HG 0.01 0.01 0.02 -0.04 1.64 1.63 1wirA9 LEU 66 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1wirA9 LEU 66 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1wirA9 LYS 67 H -0.25 0.50 0.16 -0.55 8.42 8.28 1wirA9 LYS 67 HA -0.15 0.01 0.46 -0.75 4.32 3.89 1wirA9 LYS 67 HB2 -0.97 0.20 0.22 -0.04 1.87 1.28 1wirA9 LYS 67 HB3 -0.44 -0.09 -0.03 -0.04 1.79 1.20 1wirA9 LYS 67 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 1wirA9 LYS 67 HG3 -0.24 -0.02 0.05 -0.04 1.46 1.21 1wirA9 LYS 67 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.54 1wirA9 LYS 67 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 1wirA9 LYS 67 HE2 0.20 -0.01 0.02 -0.04 2.99 3.16 1wirA9 LYS 67 HE3 0.20 -0.00 0.03 -0.04 2.99 3.18 1wirA9 ASN 68 H -0.36 0.08 0.03 -0.55 8.53 7.73 1wirA9 ASN 68 HA -0.25 0.17 0.42 -0.75 4.76 4.34 1wirA9 ASN 68 HB2 -0.12 0.16 -0.38 -0.04 2.88 2.51 1wirA9 ASN 68 HB3 -0.10 -0.13 0.29 -0.04 2.79 2.81 1wirA9 ASN 68 HD21 -0.12 -0.03 0.12 -0.04 7.03 6.95 1wirA9 ASN 68 HD22 -0.09 -0.08 0.01 -0.04 7.74 7.54 1wirA9 PRO 69 HA -0.13 0.12 0.33 -0.51 4.44 4.24 1wirA9 PRO 69 HB2 0.10 -0.14 0.10 -0.04 2.28 2.30 1wirA9 PRO 69 HB3 -0.21 0.06 0.04 -0.04 2.02 1.87 1wirA9 PRO 69 HG2 -0.11 -0.03 -0.13 -0.04 2.03 1.72 1wirA9 PRO 69 HG3 -0.12 0.04 -0.06 -0.04 2.03 1.85 1wirA9 PRO 69 HD2 -0.40 0.09 0.19 -0.04 3.68 3.52 1wirA9 PRO 69 HD3 -0.53 0.06 -0.01 -0.04 3.65 3.12 1wirA9 THR 70 H 0.08 0.11 0.16 -0.55 8.28 8.08 1wirA9 THR 70 HA 0.13 0.28 0.94 -0.75 4.39 4.99 1wirA9 THR 70 HB 0.04 0.16 -0.03 -0.04 4.32 4.45 1wirA9 THR 70 HG23 0.09 -0.06 0.03 -0.04 1.22 1.25 1wirA9 VAL 71 H 0.04 0.24 0.12 -0.55 8.24 8.09 1wirA9 VAL 71 HA 0.10 0.04 0.28 -0.75 4.13 3.80 1wirA9 VAL 71 HB -0.04 -0.07 0.08 -0.04 2.12 2.06 1wirA9 VAL 71 HG13 0.05 0.04 -0.15 -0.04 0.97 0.87 1wirA9 VAL 71 HG23 -0.52 0.01 0.11 -0.04 0.95 0.51 1wirA9 GLU 72 H 0.07 0.04 -0.37 -0.55 8.60 7.80 1wirA9 GLU 72 HA 0.09 0.07 0.33 -0.75 4.29 4.02 1wirA9 GLU 72 HB2 0.11 -0.05 0.04 -0.04 2.09 2.15 1wirA9 GLU 72 HB3 0.09 0.05 0.01 -0.04 1.99 2.10 1wirA9 GLU 72 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1wirA9 GLU 72 HG3 0.05 -0.05 0.02 -0.04 2.34 2.33 1wirA9 TYR 73 H 0.23 0.22 -0.11 -0.55 8.29 8.08 1wirA9 TYR 73 HA 0.10 0.08 0.44 -0.75 4.56 4.43 1wirA9 TYR 73 HB2 0.08 -0.05 0.15 -0.04 3.06 3.19 1wirA9 TYR 73 HB3 0.10 -0.06 0.17 -0.04 2.98 3.14 1wirA9 TYR 73 HD2 0.16 -0.04 -0.06 -0.04 7.15 7.17 1wirA9 TYR 73 HE2 0.22 -0.02 -0.02 -0.04 6.85 6.98 1wirA9 MET 74 H 0.28 0.26 -0.14 -0.55 8.47 8.33 1wirA9 MET 74 HA 0.21 -0.02 0.19 -0.75 4.52 4.15 1wirA9 MET 74 HB2 0.16 0.12 -0.01 -0.04 2.15 2.38 1wirA9 MET 74 HB3 0.17 -0.04 -0.05 -0.04 2.03 2.07 1wirA9 MET 74 HG2 0.19 -0.01 -0.28 -0.04 2.63 2.49 1wirA9 MET 74 HG3 -0.17 -0.04 -0.14 -0.04 2.56 2.17 1wirA9 MET 74 HE3 0.12 -0.00 -0.05 -0.04 2.10 2.13 1wirA9 ASN 75 H 0.14 0.39 -0.73 -0.55 8.53 7.78 1wirA9 ASN 75 HA 0.16 -0.04 0.44 -0.75 4.76 4.57 1wirA9 ASN 75 HB2 0.09 0.29 0.18 -0.04 2.88 3.41 1wirA9 ASN 75 HB3 0.08 -0.09 0.01 -0.04 2.79 2.76 1wirA9 ASN 75 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.00 1wirA9 ASN 75 HD22 0.09 -0.01 -0.09 -0.04 7.74 7.68 1wirA9 SER 76 H 0.03 0.40 0.02 -0.55 8.46 8.37 1wirA9 SER 76 HA 0.06 0.08 0.77 -0.75 4.49 4.65 1wirA9 SER 76 HB2 0.05 -0.05 0.09 -0.04 3.95 4.00 1wirA9 SER 76 HB3 0.02 -0.00 0.27 -0.04 3.93 4.17 1wirA9 ILE 77 H 0.10 0.37 -0.03 -0.55 8.25 8.14 1wirA9 ILE 77 HA -0.23 0.13 0.92 -0.75 4.18 4.24 1wirA9 ILE 77 HB 0.34 0.02 0.01 -0.04 1.89 2.22 1wirA9 ILE 77 HG12 -0.01 0.21 -0.52 -0.04 1.49 1.14 1wirA9 ILE 77 HG13 0.24 -0.13 -0.09 -0.04 1.21 1.20 1wirA9 ILE 77 HG23 -0.51 -0.01 -0.05 -0.04 0.93 0.32 1wirA9 ILE 77 HD13 -0.75 0.01 -0.26 -0.04 0.88 -0.15 1wirA9 TYR 78 H -0.54 0.23 0.11 -0.55 8.29 7.54 1wirA9 TYR 78 HA 0.04 0.17 0.73 -0.75 4.56 4.75 1wirA9 TYR 78 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.05 1wirA9 TYR 78 HB3 -0.03 0.06 -0.13 -0.04 2.98 2.84 1wirA9 TYR 78 HD2 -0.05 0.09 -0.33 -0.04 7.15 6.82 1wirA9 TYR 78 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1wirA9 ASN 79 H 0.14 0.16 0.09 -0.55 8.53 8.37 1wirA9 ASN 79 HA -0.17 -0.10 0.59 -0.75 4.76 4.33 1wirA9 ASN 79 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 1wirA9 ASN 79 HB3 0.03 0.03 0.06 -0.04 2.79 2.87 1wirA9 ASN 79 HD21 0.05 -0.02 0.09 -0.04 7.03 7.12 1wirA9 ASN 79 HD22 0.03 0.01 0.03 -0.04 7.74 7.78 1wirA9 PRO 80 HA -0.14 -0.04 0.42 -0.51 4.44 4.17 1wirA9 PRO 80 HB2 -0.13 0.10 -0.01 -0.04 2.28 2.20 1wirA9 PRO 80 HB3 -0.07 -0.00 0.12 -0.04 2.02 2.02 1wirA9 PRO 80 HG2 -0.08 0.04 0.09 -0.04 2.03 2.05 1wirA9 PRO 80 HG3 -0.04 0.01 0.09 -0.04 2.03 2.05 1wirA9 PRO 80 HD2 0.02 0.12 0.27 -0.04 3.68 4.05 1wirA9 PRO 80 HD3 -0.00 0.06 0.20 -0.04 3.65 3.86 1wirA9 VAL 81 H -0.40 0.01 0.16 -0.55 8.24 7.46 1wirA9 VAL 81 HA -0.81 0.42 0.52 -0.75 4.13 3.50 1wirA9 VAL 81 HB -3.09 0.01 0.03 -0.04 2.12 -0.97 1wirA9 VAL 81 HG13 -1.02 0.04 -0.14 -0.04 0.97 -0.18 1wirA9 VAL 81 HG23 -1.10 -0.07 -0.11 -0.04 0.95 -0.38 1wirA9 PRO 82 HA -0.15 0.13 0.41 -0.51 4.44 4.32 1wirA9 PRO 82 HB2 0.17 0.03 0.07 -0.04 2.28 2.51 1wirA9 PRO 82 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 1wirA9 PRO 82 HG2 -0.65 0.01 -0.04 -0.04 2.03 1.32 1wirA9 PRO 82 HG3 0.06 0.09 0.04 -0.04 2.03 2.18 1wirA9 PRO 82 HD2 -1.39 0.05 0.19 -0.04 3.68 2.49 1wirA9 PRO 82 HD3 -0.60 0.23 0.24 -0.04 3.65 3.49 1wirA9 TRP 83 H -1.09 0.03 -0.80 -0.55 7.97 5.56 1wirA9 TRP 83 HA -0.31 0.23 0.85 -0.75 4.62 4.64 1wirA9 TRP 83 HB2 -0.50 0.10 -0.09 -0.04 3.23 2.71 1wirA9 TRP 83 HB3 -1.35 0.04 -0.13 -0.04 3.23 1.74 1wirA9 TRP 83 HD1 -0.15 -0.03 -0.25 -0.04 7.22 6.75 1wirA9 TRP 83 HE1 -0.17 0.01 -0.11 -0.04 10.20 9.90 1wirA9 TRP 83 HE3 -1.19 0.02 -0.11 -0.04 7.59 6.27 1wirA9 TRP 83 HZ2 -0.81 0.02 -0.06 -0.04 7.44 6.55 1wirA9 TRP 83 HZ3 -0.27 0.07 -0.05 -0.04 7.13 6.84 1wirA9 TRP 83 HH2 -0.52 0.08 -0.05 -0.04 7.19 6.66 1wirA9 GLU 84 H -0.24 0.46 -0.27 -0.55 8.60 8.00 1wirA9 GLU 84 HA 0.04 0.12 0.52 -0.75 4.29 4.22 1wirA9 GLU 84 HB2 -0.30 0.07 0.11 -0.04 2.09 1.93 1wirA9 GLU 84 HB3 -0.09 0.02 0.11 -0.04 1.99 1.99 1wirA9 GLU 84 HG2 -0.05 0.01 0.05 -0.04 2.34 2.30 1wirA9 GLU 84 HG3 -0.10 -0.05 0.08 -0.04 2.34 2.22 1wirA9 LYS 85 H 0.39 0.20 -0.99 -0.55 8.42 7.46 1wirA9 LYS 85 HA 0.05 0.17 0.81 -0.75 4.32 4.60 1wirA9 LYS 85 HB2 -0.15 -0.03 -0.00 -0.04 1.87 1.65 1wirA9 LYS 85 HB3 -0.10 -0.05 0.03 -0.04 1.79 1.64 1wirA9 LYS 85 HG2 0.33 -0.03 -0.22 -0.04 1.46 1.50 1wirA9 LYS 85 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 1wirA9 LYS 85 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 1wirA9 LYS 85 HD3 0.03 0.05 -0.37 -0.04 1.68 1.35 1wirA9 LYS 85 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 1wirA9 LYS 85 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1wirA9 ASP 86 H 0.02 0.22 0.15 -0.55 8.40 8.23 1wirA9 ASP 86 HA 0.05 0.11 0.40 -0.75 4.63 4.43 1wirA9 ASP 86 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 1wirA9 ASP 86 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1wirA9 GLU 87 H -0.05 0.06 -0.15 -0.55 8.60 7.91 1wirA9 GLU 87 HA -0.03 0.08 0.31 -0.75 4.29 3.90 1wirA9 GLU 87 HB2 -0.11 0.08 -0.02 -0.04 2.09 2.01 1wirA9 GLU 87 HB3 -0.09 -0.01 0.06 -0.04 1.99 1.91 1wirA9 GLU 87 HG2 -0.21 -0.08 -0.02 -0.04 2.34 1.99 1wirA9 GLU 87 HG3 -0.47 0.01 -0.15 -0.04 2.34 1.69 1wirA9 TYR 88 H -0.01 0.09 -0.59 -0.55 8.29 7.23 1wirA9 TYR 88 HA 0.06 0.07 0.31 -0.75 4.56 4.25 1wirA9 TYR 88 HB2 0.11 0.29 0.12 -0.04 3.06 3.54 1wirA9 TYR 88 HB3 0.10 -0.02 0.03 -0.04 2.98 3.05 1wirA9 TYR 88 HD2 0.12 -0.07 -0.07 -0.04 7.15 7.09 1wirA9 TYR 88 HE2 0.14 0.07 0.05 -0.04 6.85 7.07 1wirA9 LEU 89 H 0.15 0.25 -0.31 -0.55 8.37 7.92 1wirA9 LEU 89 HA 0.16 -0.08 0.22 -0.75 4.35 3.90 1wirA9 LEU 89 HB2 0.05 0.25 0.10 -0.04 1.64 2.00 1wirA9 LEU 89 HB3 0.09 -0.08 -0.03 -0.04 1.64 1.59 1wirA9 LEU 89 HG 0.09 0.02 0.08 -0.04 1.64 1.78 1wirA9 LEU 89 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 1wirA9 LEU 89 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1wirA9 LYS 90 H 0.08 0.24 -0.65 -0.55 8.42 7.54 1wirA9 LYS 90 HA 0.07 -0.01 0.42 -0.75 4.32 4.05 1wirA9 LYS 90 HB2 0.04 0.23 0.08 -0.04 1.87 2.17 1wirA9 LYS 90 HB3 0.04 0.01 -0.10 -0.04 1.79 1.70 1wirA9 LYS 90 HG2 0.04 -0.03 0.00 -0.04 1.46 1.43 1wirA9 LYS 90 HG3 0.04 -0.07 -0.02 -0.04 1.46 1.36 1wirA9 LYS 90 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 1wirA9 LYS 90 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1wirA9 LYS 90 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1wirA9 LYS 90 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1wirA9 PRO 91 HA 0.03 -0.02 0.50 -0.51 4.44 4.45 1wirA9 PRO 91 HB2 0.03 0.26 0.19 -0.04 2.28 2.72 1wirA9 PRO 91 HB3 0.04 -0.06 0.16 -0.04 2.02 2.12 1wirA9 PRO 91 HG2 0.04 0.06 0.18 -0.04 2.03 2.26 1wirA9 PRO 91 HG3 0.05 -0.04 0.14 -0.04 2.03 2.14 1wirA9 PRO 91 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1wirA9 PRO 91 HD3 0.07 0.15 0.24 -0.04 3.65 4.07 1wirA9 VAL 92 H 0.03 0.20 0.28 -0.55 8.24 8.20 1wirA9 VAL 92 HA 0.03 0.06 0.30 -0.75 4.13 3.76 1wirA9 VAL 92 HB 0.00 -0.11 0.08 -0.04 2.12 2.05 1wirA9 VAL 92 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1wirA9 VAL 92 HG23 0.06 0.02 0.11 -0.04 0.95 1.10 1wirA9 LEU 93 H 0.01 -0.09 -0.38 -0.55 8.37 7.36 1wirA9 LEU 93 HA 0.01 0.26 0.86 -0.75 4.35 4.72 1wirA9 LEU 93 HB2 0.01 -0.07 -0.09 -0.04 1.64 1.46 1wirA9 LEU 93 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1wirA9 LEU 93 HG -0.00 0.09 -0.31 -0.04 1.64 1.38 1wirA9 LEU 93 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.77 1wirA9 LEU 93 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1wirA9 GLU 94 H 0.01 0.18 0.12 -0.55 8.60 8.37 1wirA9 GLU 94 HA 0.02 0.18 0.90 -0.75 4.29 4.64 1wirA9 GLU 94 HB2 0.01 0.06 0.02 -0.04 2.09 2.14 1wirA9 GLU 94 HB3 0.02 0.02 0.09 -0.04 1.99 2.07 1wirA9 GLU 94 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1wirA9 GLU 94 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1wirA9 ASP 95 H 0.03 0.19 0.14 -0.55 8.40 8.21 1wirA9 ASP 95 HA 0.03 0.04 0.27 -0.75 4.63 4.22 1wirA9 ASP 95 HB2 0.03 -0.03 -0.19 -0.04 2.71 2.48 1wirA9 ASP 95 HB3 0.04 0.15 0.21 -0.04 2.70 3.06 1wirA9 ASP 96 H 0.03 0.12 -0.29 -0.55 8.40 7.72 1wirA9 ASP 96 HA 0.03 0.11 0.34 -0.75 4.63 4.35 1wirA9 ASP 96 HB2 0.02 0.10 -0.09 -0.04 2.71 2.70 1wirA9 ASP 96 HB3 0.03 0.00 0.11 -0.04 2.70 2.79 1wirA9 LEU 97 H 0.03 0.32 0.23 -0.55 8.37 8.40 1wirA9 LEU 97 HA 0.06 0.13 0.32 -0.75 4.35 4.10 1wirA9 LEU 97 HB2 0.02 -0.06 0.03 -0.04 1.64 1.58 1wirA9 LEU 97 HB3 0.05 -0.05 0.02 -0.04 1.64 1.61 1wirA9 LEU 97 HG 0.03 0.21 0.03 -0.04 1.64 1.87 1wirA9 LEU 97 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1wirA9 LEU 97 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1wirA9 LEU 98 H 0.03 0.14 -0.17 -0.55 8.37 7.81 1wirA9 LEU 98 HA 0.15 -0.02 0.29 -0.75 4.35 4.01 1wirA9 LEU 98 HB2 0.03 0.00 -0.02 -0.04 1.64 1.61 1wirA9 LEU 98 HB3 0.17 0.04 -0.04 -0.04 1.64 1.76 1wirA9 LEU 98 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 1wirA9 LEU 98 HD13 -0.06 0.07 -0.06 -0.04 0.93 0.84 1wirA9 LEU 98 HD23 -0.46 -0.02 0.00 -0.04 0.89 0.37 1wirA9 LEU 99 H 0.08 0.10 -0.41 -0.55 8.37 7.60 1wirA9 LEU 99 HA 0.19 0.05 0.38 -0.75 4.35 4.21 1wirA9 LEU 99 HB2 0.04 0.14 0.03 -0.04 1.64 1.81 1wirA9 LEU 99 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 1wirA9 LEU 99 HG 0.01 -0.11 0.02 -0.04 1.64 1.51 1wirA9 LEU 99 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 1wirA9 LEU 99 HD23 -0.10 0.00 0.02 -0.04 0.89 0.77 1wirA9 GLN 100 H 0.11 0.23 -0.53 -0.55 8.47 7.73 1wirA9 GLN 100 HA 0.02 0.16 0.79 -0.75 4.36 4.58 1wirA9 GLN 100 HB2 0.04 -0.06 0.21 -0.04 2.15 2.30 1wirA9 GLN 100 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1wirA9 GLN 100 HG2 0.06 0.20 0.10 -0.04 2.40 2.72 1wirA9 GLN 100 HG3 0.07 0.05 0.09 -0.04 2.39 2.56 1wirA9 GLN 100 HE21 0.04 0.11 -0.54 -0.04 6.97 6.54 1wirA9 GLN 100 HE22 0.04 -0.03 -0.17 -0.04 7.69 7.48 1wirA9 PHE 101 H 0.23 0.35 -0.52 -0.55 8.34 7.85 1wirA9 PHE 101 HA 0.01 0.07 0.72 -0.75 4.62 4.67 1wirA9 PHE 101 HB2 0.13 -0.13 0.02 -0.04 3.15 3.14 1wirA9 PHE 101 HB3 0.10 0.35 0.11 -0.04 3.06 3.58 1wirA9 PHE 101 HD2 -0.16 -0.01 -0.15 -0.04 7.28 6.92 1wirA9 PHE 101 HE2 -0.17 -0.02 -0.10 -0.04 7.38 7.05 1wirA9 PHE 101 HZ -0.14 0.01 -0.04 -0.04 7.32 7.11 1wirA9 ASP 102 H -1.04 0.11 0.10 -0.55 8.40 7.02 1wirA9 ASP 102 HA -0.46 0.09 0.51 -0.75 4.63 4.02 1wirA9 ASP 102 HB2 -0.71 -0.01 0.22 -0.04 2.71 2.17 1wirA9 ASP 102 HB3 -0.43 -0.03 0.13 -0.04 2.70 2.33 1wirA9 VAL 103 H -0.45 0.52 0.28 -0.55 8.24 8.04 1wirA9 VAL 103 HA -0.35 0.13 0.61 -0.75 4.13 3.76 1wirA9 VAL 103 HB -0.53 0.07 -0.05 -0.04 2.12 1.57 1wirA9 VAL 103 HG13 -0.20 0.00 -0.08 -0.04 0.97 0.65 1wirA9 VAL 103 HG23 -0.47 -0.00 -0.07 -0.04 0.95 0.36 1wirA9 GLU 104 H -0.26 0.09 0.04 -0.55 8.60 7.91 1wirA9 GLU 104 HA -0.13 0.09 0.34 -0.75 4.29 3.84 1wirA9 GLU 104 HB2 -0.09 -0.06 0.08 -0.04 2.09 1.98 1wirA9 GLU 104 HB3 0.02 0.08 -0.06 -0.04 1.99 2.00 1wirA9 GLU 104 HG2 0.21 0.00 0.05 -0.04 2.34 2.56 1wirA9 GLU 104 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 1wirA9 ASP 105 H -0.25 0.02 -0.37 -0.55 8.40 7.26 1wirA9 ASP 105 HA -0.09 0.07 0.27 -0.75 4.63 4.13 1wirA9 ASP 105 HB2 -0.15 -0.08 0.03 -0.04 2.71 2.46 1wirA9 ASP 105 HB3 -0.18 0.05 -0.07 -0.04 2.70 2.47 1wirA9 LEU 106 H -0.37 0.12 -0.62 -0.55 8.37 6.96 1wirA9 LEU 106 HA -0.12 -0.05 0.33 -0.75 4.35 3.77 1wirA9 LEU 106 HB2 -0.70 0.17 0.05 -0.04 1.64 1.12 1wirA9 LEU 106 HB3 -0.32 -0.09 0.04 -0.04 1.64 1.23 1wirA9 LEU 106 HG -0.30 -0.00 0.15 -0.04 1.64 1.45 1wirA9 LEU 106 HD13 -0.23 -0.05 -0.01 -0.04 0.93 0.60 1wirA9 LEU 106 HD23 -0.06 -0.04 -0.01 -0.04 0.89 0.74 1wirA9 TYR 107 H -0.51 0.34 -0.36 -0.55 8.29 7.21 1wirA9 TYR 107 HA -0.10 0.06 0.44 -0.75 4.56 4.20 1wirA9 TYR 107 HB2 -0.04 0.05 0.01 -0.04 3.06 3.05 1wirA9 TYR 107 HB3 -0.03 -0.11 0.13 -0.04 2.98 2.94 1wirA9 TYR 107 HD2 -0.10 -0.00 -0.03 -0.04 7.15 6.98 1wirA9 TYR 107 HE2 -0.04 0.04 -0.09 -0.04 6.85 6.71 1wirA9 GLU 108 H 0.15 0.15 0.13 -0.55 8.60 8.48 1wirA9 GLU 108 HA 0.06 0.22 0.73 -0.75 4.29 4.55 1wirA9 GLU 108 HB2 0.08 0.13 -0.15 -0.04 2.09 2.12 1wirA9 GLU 108 HB3 0.08 -0.05 0.02 -0.04 1.99 1.99 1wirA9 GLU 108 HG2 0.02 -0.04 -0.13 -0.04 2.34 2.15 1wirA9 GLU 108 HG3 0.02 0.02 -0.36 -0.04 2.34 1.97 1wirA9 PRO 109 HA 0.02 0.04 0.42 -0.51 4.44 4.40 1wirA9 PRO 109 HB2 0.02 0.00 0.17 -0.04 2.28 2.43 1wirA9 PRO 109 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1wirA9 PRO 109 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 1wirA9 PRO 109 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1wirA9 PRO 109 HD2 0.03 0.14 0.17 -0.04 3.68 3.97 1wirA9 PRO 109 HD3 0.03 0.16 0.09 -0.04 3.65 3.90 1wirA9 VAL 110 H 0.00 0.39 0.24 -0.55 8.24 8.33 1wirA9 VAL 110 HA -0.04 0.17 0.91 -0.75 4.13 4.41 1wirA9 VAL 110 HB -0.01 0.04 0.21 -0.04 2.12 2.31 1wirA9 VAL 110 HG13 -0.06 0.00 0.06 -0.04 0.97 0.94 1wirA9 VAL 110 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.66 1wirA9 SER 111 H -0.01 0.19 -0.18 -0.55 8.46 7.91 1wirA9 SER 111 HA -0.01 0.26 0.89 -0.75 4.49 4.87 1wirA9 SER 111 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 1wirA9 SER 111 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 1wirA9 THR 112 H -0.06 0.20 -0.22 -0.55 8.28 7.64 1wirA9 THR 112 HA 0.06 0.23 0.98 -0.75 4.39 4.90 1wirA9 THR 112 HB 0.18 -0.06 0.04 -0.04 4.32 4.43 1wirA9 THR 112 HG23 0.13 0.02 -0.15 -0.04 1.22 1.19 1wirA9 PRO 113 HA 0.01 0.10 0.40 -0.51 4.44 4.44 1wirA9 PRO 113 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 1wirA9 PRO 113 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1wirA9 PRO 113 HG2 0.14 0.01 0.04 -0.04 2.03 2.18 1wirA9 PRO 113 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1wirA9 PRO 113 HD2 0.17 0.07 0.25 -0.04 3.68 4.13 1wirA9 PRO 113 HD3 0.06 0.20 0.17 -0.04 3.65 4.05 1wirA9 PHE 114 H 0.20 -0.01 -0.34 -0.55 8.34 7.64 1wirA9 PHE 114 HA 0.00 0.16 0.70 -0.75 4.62 4.72 1wirA9 PHE 114 HB2 0.00 0.02 0.08 -0.04 3.15 3.21 1wirA9 PHE 114 HB3 0.00 -0.04 0.01 -0.04 3.06 2.99 1wirA9 PHE 114 HD2 0.00 0.09 -0.11 -0.04 7.28 7.23 1wirA9 PHE 114 HE2 0.00 0.03 -0.13 -0.04 7.38 7.24 1wirA9 PHE 114 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 1wirA9 SER 115 H 0.18 0.14 0.12 -0.55 8.46 8.36 1wirA9 SER 115 HA -0.24 0.18 0.85 -0.75 4.49 4.53 1wirA9 SER 115 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1wirA9 SER 115 HB3 0.03 0.02 -0.01 -0.04 3.93 3.92 1wirA9 SER 116 H -0.16 0.14 0.11 -0.55 8.46 8.00 1wirA9 SER 116 HA 0.18 0.08 0.39 -0.75 4.49 4.39 1wirA9 SER 116 HB2 -0.04 -0.07 0.16 -0.04 3.95 3.96 1wirA9 SER 116 HB3 0.02 0.04 -0.01 -0.04 3.93 3.95 1wirA9 GLY 117 H 0.00 0.03 -0.09 -0.55 8.43 7.83 1wirA9 GLY 117 HA2 0.04 0.15 0.34 -0.51 4.01 4.03 1wirA9 GLY 117 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 1wirA9 PRO 118 HA -0.00 0.08 0.46 -0.51 4.44 4.47 1wirA9 PRO 118 HB2 0.00 0.05 0.15 -0.04 2.28 2.44 1wirA9 PRO 118 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 1wirA9 PRO 118 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1wirA9 PRO 118 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1wirA9 PRO 118 HD2 0.03 0.20 -0.09 -0.04 3.68 3.78 1wirA9 PRO 118 HD3 0.00 -0.07 -0.09 -0.04 3.65 3.45 1wirA9 SER 119 H 0.00 0.37 0.37 -0.55 8.46 8.65 1wirA9 SER 119 HA 0.00 0.18 0.82 -0.75 4.49 4.73 1wirA9 SER 119 HB2 0.01 0.03 -0.06 -0.04 3.95 3.88 1wirA9 SER 119 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1wirA9 SER 120 H 0.00 0.24 0.14 -0.55 8.46 8.29 1wirA9 SER 120 HA -0.00 0.13 0.75 -0.75 4.49 4.62 1wirA9 SER 120 HB2 -0.00 0.07 -0.20 -0.04 3.95 3.77 1wirA9 SER 120 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1wirA9 GLY 121 H -0.00 0.23 0.04 -0.55 8.43 8.16 1wirA9 GLY 121 HA2 0.00 0.27 0.79 -0.51 4.01 4.55 1wirA9 GLY 121 HA3 0.00 0.06 0.16 -0.51 4.01 3.72