============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 -8.808 -3.800 10.624 -99.200 -91.000 TRP6 7 1.020 -6.803 -3.879 9.308 -99.200 -91.000 TYR 33 0.840 6.959 9.400 0.078 -99.200 -91.000 HIS 39 0.900 -0.645 10.622 3.412 -99.200 -91.000 PHE 49 1.000 -7.903 1.510 -11.087 -99.200 -91.000 PHE 51 1.000 -10.345 -8.845 -8.190 -99.200 -91.000 PHE 54 1.000 -1.293 -3.507 -3.026 -99.200 -91.000 HIS 57 0.900 2.489 7.306 -3.587 -99.200 -91.000 PHE 76 1.000 -4.053 -1.540 2.584 -99.200 -91.000 PHE 83 1.000 -12.264 -10.460 -3.766 -99.200 -91.000 HIS 85 0.900 -7.113 -6.796 -2.974 -99.200 -91.000 PHE 87 1.000 1.159 -1.549 0.834 -99.200 -91.000 TYR 96 0.840 7.300 -10.085 -4.542 -99.200 -91.000 PHE 111 1.000 -4.779 -11.256 5.009 -99.200 -91.000 PHE 120 1.000 -14.029 4.702 -1.570 -99.200 -91.000 TYR 122 0.840 -9.237 6.279 7.410 -99.200 -91.000 PHE 125 1.000 0.638 -0.626 6.792 -99.200 -91.000 TRP 127 1.040 7.755 -0.178 8.887 -99.200 -91.000 TRP6 127 1.020 8.578 -0.323 6.637 -99.200 -91.000 HIS 128 0.900 8.163 5.422 13.320 -99.200 -91.000 TYR 134 0.840 12.453 -3.076 5.235 -99.200 -91.000 TYR 135 0.840 12.084 -5.771 -3.011 -99.200 -91.000 TYR 136 0.840 4.468 -1.402 -2.714 -99.200 -91.000 HIS 143 0.900 -4.959 -10.864 -4.949 -99.200 -91.000 PHE 149 1.000 5.404 -6.692 -8.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1curA7 GLY 1 H 0.01 0.00 -0.15 -0.55 8.43 7.74 1curA7 GLY 1 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 1curA7 GLY 1 HA3 0.02 -0.02 0.13 -0.51 4.01 3.62 1curA7 THR 2 H -0.00 0.21 -0.01 -0.55 8.28 7.93 1curA7 THR 2 HA -0.03 0.07 0.48 -0.75 4.39 4.15 1curA7 THR 2 HB -0.04 0.02 0.08 -0.04 4.32 4.34 1curA7 THR 2 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1curA7 LEU 3 H -0.02 0.57 -0.08 -0.55 8.37 8.29 1curA7 LEU 3 HA -0.08 0.10 0.29 -0.75 4.35 3.91 1curA7 LEU 3 HB2 -0.02 0.04 0.03 -0.04 1.64 1.64 1curA7 LEU 3 HB3 -0.13 -0.07 -0.51 -0.04 1.64 0.89 1curA7 LEU 3 HG -0.07 0.03 -0.28 -0.04 1.64 1.28 1curA7 LEU 3 HD13 0.01 0.02 -0.22 -0.04 0.93 0.71 1curA7 LEU 3 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1curA7 ASP 4 H -0.21 0.09 0.10 -0.55 8.40 7.84 1curA7 ASP 4 HA -0.24 0.06 0.31 -0.75 4.63 4.00 1curA7 ASP 4 HB2 -0.25 0.29 0.19 -0.04 2.71 2.90 1curA7 ASP 4 HB3 -0.50 -0.04 0.15 -0.04 2.70 2.27 1curA7 THR 5 H -0.47 0.21 0.06 -0.55 8.28 7.52 1curA7 THR 5 HA -3.05 0.19 0.65 -0.75 4.39 1.42 1curA7 THR 5 HB -1.21 0.06 0.19 -0.04 4.32 3.32 1curA7 THR 5 HG23 -0.37 0.02 -0.17 -0.04 1.22 0.66 1curA7 THR 6 H -0.40 0.11 -0.08 -0.55 8.28 7.36 1curA7 THR 6 HA -0.11 0.17 0.59 -0.75 4.39 4.29 1curA7 THR 6 HB 0.09 -0.07 0.07 -0.04 4.32 4.38 1curA7 THR 6 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 1curA7 TRP 7 H 0.00 0.59 -0.13 -0.55 7.97 7.89 1curA7 TRP 7 HA -0.07 0.10 0.39 -0.75 4.62 4.29 1curA7 TRP 7 HB2 -0.04 0.00 0.16 -0.04 3.23 3.31 1curA7 TRP 7 HB3 -0.05 0.00 0.01 -0.04 3.23 3.15 1curA7 TRP 7 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.17 1curA7 TRP 7 HE1 0.02 0.06 0.00 -0.04 10.20 10.24 1curA7 TRP 7 HE3 0.00 0.03 -0.54 -0.04 7.59 7.04 1curA7 TRP 7 HZ2 0.05 0.33 -0.41 -0.04 7.44 7.37 1curA7 TRP 7 HZ3 0.05 -0.03 -0.20 -0.04 7.13 6.91 1curA7 TRP 7 HH2 -0.00 -0.23 -0.52 -0.04 7.19 6.39 1curA7 LYS 8 H -0.12 0.73 0.48 -0.55 8.42 8.95 1curA7 LYS 8 HA -0.14 0.10 0.61 -0.75 4.32 4.13 1curA7 LYS 8 HB2 -1.49 0.00 -0.07 -0.04 1.87 0.27 1curA7 LYS 8 HB3 -0.57 -0.04 0.10 -0.04 1.79 1.24 1curA7 LYS 8 HG2 -0.10 0.02 -0.63 -0.04 1.46 0.71 1curA7 LYS 8 HG3 -0.10 -0.06 -0.12 -0.04 1.46 1.15 1curA7 LYS 8 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.61 1curA7 LYS 8 HD3 -0.04 0.14 0.17 -0.04 1.68 1.91 1curA7 LYS 8 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1curA7 LYS 8 HE3 0.01 0.02 -0.12 -0.04 2.99 2.87 1curA7 GLU 9 H -0.14 0.29 0.22 -0.55 8.60 8.42 1curA7 GLU 9 HA 0.08 0.20 0.73 -0.75 4.29 4.54 1curA7 GLU 9 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.06 1curA7 GLU 9 HB3 0.05 -0.06 -0.14 -0.04 1.99 1.80 1curA7 GLU 9 HG2 -0.04 -0.03 -0.15 -0.04 2.34 2.07 1curA7 GLU 9 HG3 -0.07 0.14 -0.24 -0.04 2.34 2.12 1curA7 ALA 10 H 0.34 0.67 0.24 -0.55 8.40 9.11 1curA7 ALA 10 HA 0.21 0.16 0.71 -0.75 4.34 4.67 1curA7 ALA 10 HB3 0.12 0.01 0.07 -0.04 1.41 1.57 1curA7 THR 11 H 0.11 0.17 0.21 -0.55 8.28 8.21 1curA7 THR 11 HA 0.35 0.23 0.83 -0.75 4.39 5.05 1curA7 THR 11 HB 0.14 0.12 0.17 -0.04 4.32 4.70 1curA7 THR 11 HG23 0.09 0.01 -0.20 -0.04 1.22 1.08 1curA7 LEU 12 H 0.28 0.54 0.21 -0.55 8.37 8.85 1curA7 LEU 12 HA -0.80 0.05 0.26 -0.75 4.35 3.11 1curA7 LEU 12 HB2 0.20 0.04 0.18 -0.04 1.64 2.01 1curA7 LEU 12 HB3 0.02 0.02 0.17 -0.04 1.64 1.81 1curA7 LEU 12 HG -0.26 -0.03 0.01 -0.04 1.64 1.32 1curA7 LEU 12 HD13 0.09 0.02 0.02 -0.04 0.93 1.01 1curA7 LEU 12 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 1curA7 PRO 13 HA -0.07 0.08 0.37 -0.51 4.44 4.31 1curA7 PRO 13 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.26 1curA7 PRO 13 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 1curA7 PRO 13 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.98 1curA7 PRO 13 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 1curA7 PRO 13 HD2 0.02 0.03 -0.10 -0.04 3.68 3.59 1curA7 PRO 13 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 1curA7 GLN 14 H -0.05 0.43 -0.26 -0.55 8.47 8.04 1curA7 GLN 14 HA -0.06 0.05 0.48 -0.75 4.36 4.08 1curA7 GLN 14 HB2 -0.02 0.07 0.14 -0.04 2.15 2.29 1curA7 GLN 14 HB3 -0.09 0.03 0.04 -0.04 2.02 1.95 1curA7 GLN 14 HG2 -0.02 0.03 0.06 -0.04 2.40 2.44 1curA7 GLN 14 HG3 -0.03 0.04 0.03 -0.04 2.39 2.38 1curA7 GLN 14 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.89 1curA7 GLN 14 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1curA7 VAL 15 H -0.21 0.43 -0.25 -0.55 8.24 7.66 1curA7 VAL 15 HA -0.12 0.03 0.35 -0.75 4.13 3.64 1curA7 VAL 15 HB -0.36 0.11 0.10 -0.04 2.12 1.93 1curA7 VAL 15 HG13 -0.15 -0.00 -0.12 -0.04 0.97 0.66 1curA7 VAL 15 HG23 -0.88 0.00 -0.11 -0.04 0.95 -0.09 1curA7 LYS 16 H -0.12 0.27 -0.21 -0.55 8.42 7.80 1curA7 LYS 16 HA -0.04 0.03 0.39 -0.75 4.32 3.95 1curA7 LYS 16 HB2 -0.05 0.13 0.16 -0.04 1.87 2.07 1curA7 LYS 16 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 1curA7 LYS 16 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.38 1curA7 LYS 16 HG3 -0.09 0.01 0.03 -0.04 1.46 1.37 1curA7 LYS 16 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 1curA7 LYS 16 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.57 1curA7 LYS 16 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1curA7 LYS 16 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 1curA7 ALA 17 H -0.05 0.52 -0.08 -0.55 8.40 8.24 1curA7 ALA 17 HA -0.03 0.00 0.29 -0.75 4.34 3.85 1curA7 ALA 17 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1curA7 MET 18 H -0.04 0.70 -0.12 -0.55 8.47 8.46 1curA7 MET 18 HA 0.06 0.01 0.47 -0.75 4.52 4.31 1curA7 MET 18 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 1curA7 MET 18 HB3 0.09 -0.03 -0.08 -0.04 2.03 1.97 1curA7 MET 18 HG2 -0.02 -0.01 -0.09 -0.04 2.63 2.47 1curA7 MET 18 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.50 1curA7 MET 18 HE3 -0.16 -0.02 -0.23 -0.04 2.10 1.65 1curA7 LEU 19 H -0.00 0.66 -0.04 -0.55 8.37 8.44 1curA7 LEU 19 HA 0.05 -0.06 0.37 -0.75 4.35 3.95 1curA7 LEU 19 HB2 -0.00 0.10 0.17 -0.04 1.64 1.86 1curA7 LEU 19 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 1curA7 LEU 19 HG -0.01 0.09 0.03 -0.04 1.64 1.70 1curA7 LEU 19 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1curA7 LEU 19 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 1curA7 GLU 20 H 0.01 0.66 -0.27 -0.55 8.60 8.45 1curA7 GLU 20 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 1curA7 GLU 20 HB2 -0.01 0.20 0.06 -0.04 2.09 2.30 1curA7 GLU 20 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1curA7 GLU 20 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 1curA7 GLU 20 HG3 -0.01 0.08 -0.01 -0.04 2.34 2.36 1curA7 LYS 21 H 0.05 0.55 -0.43 -0.55 8.42 8.05 1curA7 LYS 21 HA -0.00 0.01 0.57 -0.75 4.32 4.14 1curA7 LYS 21 HB2 0.17 0.10 0.20 -0.04 1.87 2.31 1curA7 LYS 21 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 1curA7 LYS 21 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.28 1curA7 LYS 21 HG3 -0.03 0.23 0.11 -0.04 1.46 1.73 1curA7 LYS 21 HD2 -0.16 -0.06 -0.04 -0.04 1.69 1.39 1curA7 LYS 21 HD3 -0.24 -0.01 0.03 -0.04 1.68 1.43 1curA7 LYS 21 HE2 -0.52 -0.05 -0.03 -0.04 2.99 2.34 1curA7 LYS 21 HE3 -0.85 0.03 -0.02 -0.04 2.99 2.11 1curA7 ASP 22 H 0.19 0.22 0.02 -0.55 8.40 8.28 1curA7 ASP 22 HA 0.16 -0.01 0.42 -0.75 4.63 4.44 1curA7 ASP 22 HB2 0.02 0.06 0.03 -0.04 2.71 2.78 1curA7 ASP 22 HB3 -0.03 0.12 -0.26 -0.04 2.70 2.48 1curA7 THR 23 H -0.04 0.72 0.49 -0.55 8.28 8.91 1curA7 THR 23 HA -0.09 -0.01 0.31 -0.75 4.39 3.85 1curA7 THR 23 HB 0.06 -0.10 0.17 -0.04 4.32 4.42 1curA7 THR 23 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1curA7 GLY 24 H -0.30 0.14 -0.27 -0.55 8.43 7.46 1curA7 GLY 24 HA2 -0.72 0.21 0.46 -0.51 4.01 3.45 1curA7 GLY 24 HA3 -0.75 0.05 -0.06 -0.51 4.01 2.74 1curA7 LYS 25 H -0.24 0.82 0.23 -0.55 8.42 8.68 1curA7 LYS 25 HA -0.12 0.03 0.55 -0.75 4.32 4.03 1curA7 LYS 25 HB2 -0.09 0.06 0.26 -0.04 1.87 2.06 1curA7 LYS 25 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 1curA7 LYS 25 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.32 1curA7 LYS 25 HG3 -0.12 -0.03 -0.05 -0.04 1.46 1.23 1curA7 LYS 25 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1curA7 LYS 25 HD3 -0.08 0.17 -0.04 -0.04 1.68 1.69 1curA7 LYS 25 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1curA7 LYS 25 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1curA7 VAL 26 H -0.09 0.16 0.16 -0.55 8.24 7.93 1curA7 VAL 26 HA -0.07 0.12 0.21 -0.75 4.13 3.64 1curA7 VAL 26 HB -0.04 -0.07 0.22 -0.04 2.12 2.20 1curA7 VAL 26 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.88 1curA7 VAL 26 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 1curA7 SER 27 H -0.04 0.78 0.45 -0.55 8.46 9.10 1curA7 SER 27 HA -0.02 0.01 0.51 -0.75 4.49 4.24 1curA7 SER 27 HB2 -0.00 0.01 0.29 -0.04 3.95 4.20 1curA7 SER 27 HB3 -0.01 -0.10 0.13 -0.04 3.93 3.92 1curA7 GLY 28 H -0.01 0.58 -0.03 -0.55 8.43 8.42 1curA7 GLY 28 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1curA7 GLY 28 HA3 0.01 -0.03 0.47 -0.51 4.01 3.96 1curA7 ASP 29 H 0.02 0.13 0.25 -0.55 8.40 8.25 1curA7 ASP 29 HA 0.03 0.13 0.52 -0.75 4.63 4.56 1curA7 ASP 29 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 1curA7 ASP 29 HB3 0.03 -0.01 0.11 -0.04 2.70 2.79 1curA7 THR 30 H 0.02 0.52 -0.27 -0.55 8.28 8.00 1curA7 THR 30 HA 0.06 0.19 0.71 -0.75 4.39 4.59 1curA7 THR 30 HB 0.02 0.08 0.15 -0.04 4.32 4.53 1curA7 THR 30 HG23 0.04 -0.03 -0.35 -0.04 1.22 0.85 1curA7 VAL 31 H 0.07 0.72 0.24 -0.55 8.24 8.73 1curA7 VAL 31 HA -0.09 0.08 0.51 -0.75 4.13 3.87 1curA7 VAL 31 HB 0.09 0.04 0.06 -0.04 2.12 2.27 1curA7 VAL 31 HG13 -0.59 -0.01 -0.27 -0.04 0.97 0.06 1curA7 VAL 31 HG23 -0.05 0.04 -0.11 -0.04 0.95 0.80 1curA7 THR 32 H -0.13 0.65 0.23 -0.55 8.28 8.49 1curA7 THR 32 HA 0.03 0.03 0.86 -0.75 4.39 4.56 1curA7 THR 32 HB -0.06 -0.02 0.24 -0.04 4.32 4.45 1curA7 THR 32 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1curA7 TYR 33 H 0.20 0.69 0.38 -0.55 8.29 9.00 1curA7 TYR 33 HA -0.04 0.26 0.76 -0.75 4.56 4.79 1curA7 TYR 33 HB2 -0.03 0.07 0.26 -0.04 3.06 3.31 1curA7 TYR 33 HB3 -0.03 -0.11 0.16 -0.04 2.98 2.95 1curA7 TYR 33 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.11 1curA7 TYR 33 HE2 0.06 0.00 -0.13 -0.04 6.85 6.74 1curA7 SER 34 H 0.10 0.19 0.11 -0.55 8.46 8.31 1curA7 SER 34 HA 0.03 0.08 0.52 -0.75 4.49 4.36 1curA7 SER 34 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.93 1curA7 SER 34 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.01 1curA7 GLY 35 H 0.07 0.37 0.16 -0.55 8.43 8.48 1curA7 GLY 35 HA2 0.01 0.08 0.38 -0.51 4.01 3.97 1curA7 GLY 35 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 1curA7 LYS 36 H 0.00 0.15 0.14 -0.55 8.42 8.15 1curA7 LYS 36 HA -0.04 0.16 0.59 -0.75 4.32 4.27 1curA7 LYS 36 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1curA7 LYS 36 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 1curA7 LYS 36 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1curA7 LYS 36 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.43 1curA7 LYS 36 HD2 -0.03 0.15 -0.24 -0.04 1.69 1.54 1curA7 LYS 36 HD3 -0.03 0.01 -0.22 -0.04 1.68 1.40 1curA7 LYS 36 HE2 -0.03 0.12 -0.16 -0.04 2.99 2.87 1curA7 LYS 36 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.77 1curA7 THR 37 H 0.01 0.03 -0.06 -0.55 8.28 7.71 1curA7 THR 37 HA -0.02 0.16 0.50 -0.75 4.39 4.28 1curA7 THR 37 HB 0.02 0.01 0.18 -0.04 4.32 4.49 1curA7 THR 37 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1curA7 VAL 38 H -0.11 0.69 0.18 -0.55 8.24 8.44 1curA7 VAL 38 HA -0.14 0.10 0.41 -0.75 4.13 3.74 1curA7 VAL 38 HB -0.33 0.05 -0.08 -0.04 2.12 1.72 1curA7 VAL 38 HG13 -1.09 -0.02 -0.14 -0.04 0.97 -0.32 1curA7 VAL 38 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.60 1curA7 HIS 39 H 0.23 0.42 0.18 -0.55 8.41 8.70 1curA7 HIS 39 HA -0.06 0.09 0.62 -0.75 4.63 4.53 1curA7 HIS 39 HB2 0.02 -0.01 -0.02 -0.04 3.26 3.21 1curA7 HIS 39 HB3 0.10 0.04 0.04 -0.04 3.20 3.33 1curA7 HIS 39 HD2 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1curA7 HIS 39 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1curA7 VAL 40 H -0.31 0.74 0.25 -0.55 8.24 8.36 1curA7 VAL 40 HA 0.06 0.15 0.63 -0.75 4.13 4.21 1curA7 VAL 40 HB -0.39 -0.04 0.04 -0.04 2.12 1.69 1curA7 VAL 40 HG13 -0.45 -0.01 -0.27 -0.04 0.97 0.20 1curA7 VAL 40 HG23 -0.22 0.02 -0.30 -0.04 0.95 0.40 1curA7 VAL 41 H -0.16 0.24 0.09 -0.55 8.24 7.86 1curA7 VAL 41 HA -0.25 0.30 0.69 -0.75 4.13 4.11 1curA7 VAL 41 HB -0.02 -0.11 0.18 -0.04 2.12 2.14 1curA7 VAL 41 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 1curA7 VAL 41 HG23 -0.08 0.08 -0.16 -0.04 0.95 0.75 1curA7 ALA 42 H -0.21 0.79 0.20 -0.55 8.40 8.63 1curA7 ALA 42 HA -0.20 0.14 0.73 -0.75 4.34 4.26 1curA7 ALA 42 HB3 -0.38 -0.01 -0.12 -0.04 1.41 0.86 1curA7 ALA 43 H -0.02 0.68 0.33 -0.55 8.40 8.84 1curA7 ALA 43 HA 0.07 0.18 0.75 -0.75 4.34 4.59 1curA7 ALA 43 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1curA7 ALA 44 H 0.12 0.73 0.28 -0.55 8.40 8.98 1curA7 ALA 44 HA 0.25 0.09 0.76 -0.75 4.34 4.69 1curA7 ALA 44 HB3 0.28 -0.02 0.09 -0.04 1.41 1.71 1curA7 VAL 45 H -0.09 0.27 0.09 -0.55 8.24 7.96 1curA7 VAL 45 HA -0.10 0.03 0.23 -0.75 4.13 3.54 1curA7 VAL 45 HB -0.12 0.00 -0.07 -0.04 2.12 1.89 1curA7 VAL 45 HG13 -0.20 0.04 -0.29 -0.04 0.97 0.48 1curA7 VAL 45 HG23 -0.22 0.00 -0.22 -0.04 0.95 0.48 1curA7 LEU 46 H 0.13 0.01 -0.14 -0.55 8.37 7.82 1curA7 LEU 46 HA 0.15 0.12 0.17 -0.75 4.35 4.04 1curA7 LEU 46 HB2 0.32 -0.02 -0.11 -0.04 1.64 1.78 1curA7 LEU 46 HB3 0.31 0.03 -0.05 -0.04 1.64 1.90 1curA7 LEU 46 HG 0.13 -0.05 -0.16 -0.04 1.64 1.51 1curA7 LEU 46 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 1curA7 LEU 46 HD23 0.21 0.04 -0.24 -0.04 0.89 0.87 1curA7 PRO 47 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1curA7 PRO 47 HB2 0.09 -0.06 0.15 -0.04 2.28 2.41 1curA7 PRO 47 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1curA7 PRO 47 HG2 -0.03 -0.08 0.08 -0.04 2.03 1.97 1curA7 PRO 47 HG3 -0.02 0.12 0.15 -0.04 2.03 2.24 1curA7 PRO 47 HD2 0.23 -0.02 0.14 -0.04 3.68 3.99 1curA7 PRO 47 HD3 0.05 0.32 0.16 -0.04 3.65 4.15 1curA7 GLY 48 H -0.02 0.26 -0.02 -0.55 8.43 8.10 1curA7 GLY 48 HA2 -0.10 -0.04 0.34 -0.51 4.01 3.70 1curA7 GLY 48 HA3 -0.17 0.09 0.51 -0.51 4.01 3.93 1curA7 PHE 49 H 0.08 0.70 -0.00 -0.55 8.34 8.56 1curA7 PHE 49 HA -0.03 0.10 0.61 -0.75 4.62 4.55 1curA7 PHE 49 HB2 -0.05 0.01 -0.05 -0.04 3.15 3.03 1curA7 PHE 49 HB3 -0.04 0.00 -0.14 -0.04 3.06 2.84 1curA7 PHE 49 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 1curA7 PHE 49 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1curA7 PHE 49 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 1curA7 PRO 50 HA -0.17 0.07 0.50 -0.51 4.44 4.33 1curA7 PRO 50 HB2 0.04 0.02 0.03 -0.04 2.28 2.33 1curA7 PRO 50 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 1curA7 PRO 50 HG2 0.06 0.10 0.20 -0.04 2.03 2.35 1curA7 PRO 50 HG3 0.02 0.01 0.12 -0.04 2.03 2.14 1curA7 PRO 50 HD2 0.08 0.10 0.26 -0.04 3.68 4.08 1curA7 PRO 50 HD3 -0.02 0.28 0.25 -0.04 3.65 4.12 1curA7 PHE 51 H 0.08 0.39 0.14 -0.55 8.34 8.40 1curA7 PHE 51 HA -0.08 0.12 0.33 -0.75 4.62 4.24 1curA7 PHE 51 HB2 -0.07 -0.07 -0.17 -0.04 3.15 2.81 1curA7 PHE 51 HB3 -0.12 -0.02 0.02 -0.04 3.06 2.90 1curA7 PHE 51 HD2 -0.13 -0.06 -0.04 -0.04 7.28 7.00 1curA7 PHE 51 HE2 -0.31 -0.04 0.00 -0.04 7.38 6.99 1curA7 PHE 51 HZ -1.96 -0.02 0.01 -0.04 7.32 5.31 1curA7 PRO 52 HA 0.16 0.09 0.34 -0.51 4.44 4.52 1curA7 PRO 52 HB2 -0.17 0.02 -0.06 -0.04 2.28 2.03 1curA7 PRO 52 HB3 -0.10 0.02 0.01 -0.04 2.02 1.91 1curA7 PRO 52 HG2 -0.03 0.06 -0.06 -0.04 2.03 1.97 1curA7 PRO 52 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.98 1curA7 PRO 52 HD2 0.03 0.06 0.43 -0.04 3.68 4.16 1curA7 PRO 52 HD3 0.05 0.14 -0.20 -0.04 3.65 3.60 1curA7 SER 53 H -0.02 0.13 0.04 -0.55 8.46 8.06 1curA7 SER 53 HA -0.10 0.17 0.12 -0.75 4.49 3.92 1curA7 SER 53 HB2 -0.05 0.11 -0.03 -0.04 3.95 3.94 1curA7 SER 53 HB3 -0.04 -0.00 0.10 -0.04 3.93 3.95 1curA7 PHE 54 H 0.03 0.40 0.39 -0.55 8.34 8.61 1curA7 PHE 54 HA -0.07 0.01 0.58 -0.75 4.62 4.38 1curA7 PHE 54 HB2 0.05 0.02 0.19 -0.04 3.15 3.37 1curA7 PHE 54 HB3 0.10 0.02 -0.19 -0.04 3.06 2.95 1curA7 PHE 54 HD2 0.12 0.03 -0.23 -0.04 7.28 7.15 1curA7 PHE 54 HE2 0.13 -0.04 -0.27 -0.04 7.38 7.17 1curA7 PHE 54 HZ 0.10 0.15 -0.07 -0.04 7.32 7.46 1curA7 GLU 55 H 0.05 0.58 0.43 -0.55 8.60 9.11 1curA7 GLU 55 HA -0.05 0.13 1.09 -0.75 4.29 4.70 1curA7 GLU 55 HB2 -0.17 -0.10 0.11 -0.04 2.09 1.90 1curA7 GLU 55 HB3 -0.18 0.10 0.12 -0.04 1.99 1.99 1curA7 GLU 55 HG2 -1.45 -0.03 -0.02 -0.04 2.34 0.81 1curA7 GLU 55 HG3 -0.58 0.08 -0.15 -0.04 2.34 1.65 1curA7 VAL 56 H 0.01 0.72 0.09 -0.55 8.24 8.51 1curA7 VAL 56 HA -0.14 0.14 1.02 -0.75 4.13 4.38 1curA7 VAL 56 HB -0.03 0.03 -0.07 -0.04 2.12 2.01 1curA7 VAL 56 HG13 -0.65 -0.01 -0.29 -0.04 0.97 -0.02 1curA7 VAL 56 HG23 -0.06 -0.01 -0.39 -0.04 0.95 0.45 1curA7 HIS 57 H -0.09 0.62 0.26 -0.55 8.41 8.64 1curA7 HIS 57 HA -0.01 -0.05 0.42 -0.75 4.63 4.24 1curA7 HIS 57 HB2 -0.01 0.06 0.10 -0.04 3.26 3.36 1curA7 HIS 57 HB3 -0.02 -0.04 0.24 -0.04 3.20 3.34 1curA7 HIS 57 HD2 0.04 0.15 0.20 -0.04 6.97 7.32 1curA7 HIS 57 HE1 0.07 0.04 -0.16 -0.04 7.75 7.65 1curA7 ASP 58 H 0.08 0.07 0.03 -0.55 8.40 8.03 1curA7 ASP 58 HA 0.04 -0.04 0.37 -0.75 4.63 4.24 1curA7 ASP 58 HB2 -0.02 -0.05 -0.07 -0.04 2.71 2.54 1curA7 ASP 58 HB3 -0.02 0.22 0.21 -0.04 2.70 3.07 1curA7 LYS 59 H 0.12 0.65 -0.66 -0.55 8.42 7.98 1curA7 LYS 59 HA 0.05 0.11 0.72 -0.75 4.32 4.44 1curA7 LYS 59 HB2 0.13 0.20 0.05 -0.04 1.87 2.21 1curA7 LYS 59 HB3 0.07 -0.04 0.06 -0.04 1.79 1.83 1curA7 LYS 59 HG2 0.03 -0.09 -0.37 -0.04 1.46 0.99 1curA7 LYS 59 HG3 0.04 0.01 -0.10 -0.04 1.46 1.37 1curA7 LYS 59 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1curA7 LYS 59 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1curA7 LYS 59 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 1curA7 LYS 59 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1curA7 LYS 60 H 0.04 0.31 0.12 -0.55 8.42 8.33 1curA7 LYS 60 HA 0.01 -0.00 0.88 -0.75 4.32 4.46 1curA7 LYS 60 HB2 0.01 -0.04 0.13 -0.04 1.87 1.92 1curA7 LYS 60 HB3 -0.03 0.09 0.04 -0.04 1.79 1.86 1curA7 LYS 60 HG2 -0.11 0.00 -0.01 -0.04 1.46 1.31 1curA7 LYS 60 HG3 0.01 -0.02 -0.46 -0.04 1.46 0.95 1curA7 LYS 60 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.63 1curA7 LYS 60 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1curA7 LYS 60 HE2 0.09 -0.03 -0.04 -0.04 2.99 2.96 1curA7 LYS 60 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1curA7 ASN 61 H 0.08 0.31 0.15 -0.55 8.53 8.52 1curA7 ASN 61 HA 0.15 0.08 0.38 -0.75 4.76 4.61 1curA7 ASN 61 HB2 -0.17 0.00 0.00 -0.04 2.88 2.67 1curA7 ASN 61 HB3 -0.36 0.00 0.24 -0.04 2.79 2.63 1curA7 ASN 61 HD21 0.03 0.31 0.21 -0.04 7.03 7.53 1curA7 ASN 61 HD22 -0.03 0.20 0.36 -0.04 7.74 8.23 1curA7 PRO 62 HA 0.08 0.15 0.63 -0.51 4.44 4.79 1curA7 PRO 62 HB2 0.16 0.05 0.01 -0.04 2.28 2.45 1curA7 PRO 62 HB3 0.11 -0.02 0.05 -0.04 2.02 2.13 1curA7 PRO 62 HG2 0.24 -0.03 -0.15 -0.04 2.03 2.05 1curA7 PRO 62 HG3 0.24 0.19 -0.09 -0.04 2.03 2.33 1curA7 PRO 62 HD2 0.19 0.00 -0.01 -0.04 3.68 3.82 1curA7 PRO 62 HD3 0.11 -0.03 -0.40 -0.04 3.65 3.29 1curA7 THR 63 H 0.09 0.62 0.35 -0.55 8.28 8.79 1curA7 THR 63 HA 0.14 0.11 0.85 -0.75 4.39 4.73 1curA7 THR 63 HB 0.07 -0.05 -0.04 -0.04 4.32 4.26 1curA7 THR 63 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1curA7 LEU 64 H 0.16 0.70 0.28 -0.55 8.37 8.97 1curA7 LEU 64 HA 0.20 0.39 0.89 -0.75 4.35 5.06 1curA7 LEU 64 HB2 0.20 0.05 0.14 -0.04 1.64 1.98 1curA7 LEU 64 HB3 0.14 -0.06 -0.14 -0.04 1.64 1.54 1curA7 LEU 64 HG 0.37 0.07 -0.11 -0.04 1.64 1.92 1curA7 LEU 64 HD13 0.28 0.04 -0.43 -0.04 0.93 0.78 1curA7 LEU 64 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.65 1curA7 GLU 65 H 0.14 0.58 0.19 -0.55 8.60 8.96 1curA7 GLU 65 HA 0.06 0.16 0.95 -0.75 4.29 4.71 1curA7 GLU 65 HB2 0.05 0.00 0.11 -0.04 2.09 2.21 1curA7 GLU 65 HB3 0.05 0.02 0.02 -0.04 1.99 2.03 1curA7 GLU 65 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1curA7 GLU 65 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 1curA7 ILE 66 H 0.03 0.75 0.25 -0.55 8.25 8.73 1curA7 ILE 66 HA 0.03 0.17 0.75 -0.75 4.18 4.37 1curA7 ILE 66 HB -0.07 0.00 -0.16 -0.04 1.89 1.63 1curA7 ILE 66 HG12 -0.20 0.07 -0.25 -0.04 1.49 1.06 1curA7 ILE 66 HG13 0.00 -0.06 -0.60 -0.04 1.21 0.51 1curA7 ILE 66 HG23 -0.21 -0.01 -0.34 -0.04 0.93 0.33 1curA7 ILE 66 HD13 -0.18 0.00 -0.21 -0.04 0.88 0.46 1curA7 PRO 67 HA -0.02 0.15 0.62 -0.51 4.44 4.68 1curA7 PRO 67 HB2 -0.02 0.08 -0.07 -0.04 2.28 2.23 1curA7 PRO 67 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 1curA7 PRO 67 HG2 -0.03 0.05 0.02 -0.04 2.03 2.04 1curA7 PRO 67 HG3 0.02 -0.13 -0.04 -0.04 2.03 1.84 1curA7 PRO 67 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 1curA7 PRO 67 HD3 0.06 0.19 -0.01 -0.04 3.65 3.85 1curA7 ALA 68 H -0.04 0.67 0.09 -0.55 8.40 8.58 1curA7 ALA 68 HA -0.11 -0.01 0.21 -0.75 4.34 3.67 1curA7 ALA 68 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.29 1curA7 GLY 69 H -0.14 0.17 0.08 -0.55 8.43 8.00 1curA7 GLY 69 HA2 -0.07 0.03 0.33 -0.51 4.01 3.80 1curA7 GLY 69 HA3 -0.05 0.08 0.63 -0.51 4.01 4.17 1curA7 ALA 70 H -0.12 0.39 -0.21 -0.55 8.40 7.92 1curA7 ALA 70 HA -0.07 -0.07 0.55 -0.75 4.34 3.99 1curA7 ALA 70 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1curA7 THR 71 H -0.10 0.59 0.33 -0.55 8.28 8.55 1curA7 THR 71 HA -0.51 0.19 0.78 -0.75 4.39 4.09 1curA7 THR 71 HB -0.05 -0.07 0.16 -0.04 4.32 4.33 1curA7 THR 71 HG23 -0.15 -0.01 -0.17 -0.04 1.22 0.85 1curA7 VAL 72 H -0.47 0.77 0.22 -0.55 8.24 8.22 1curA7 VAL 72 HA -0.29 0.18 0.65 -0.75 4.13 3.91 1curA7 VAL 72 HB -0.29 -0.01 0.13 -0.04 2.12 1.91 1curA7 VAL 72 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.60 1curA7 VAL 72 HG23 -0.49 0.03 -0.15 -0.04 0.95 0.30 1curA7 ASP 73 H -0.18 0.69 0.16 -0.55 8.40 8.53 1curA7 ASP 73 HA -0.12 0.11 0.55 -0.75 4.63 4.42 1curA7 ASP 73 HB2 0.03 0.04 -0.02 -0.04 2.71 2.72 1curA7 ASP 73 HB3 0.05 -0.07 -0.08 -0.04 2.70 2.56 1curA7 VAL 74 H -0.43 0.77 0.15 -0.55 8.24 8.18 1curA7 VAL 74 HA -0.57 0.13 0.71 -0.75 4.13 3.65 1curA7 VAL 74 HB -2.38 -0.03 0.20 -0.04 2.12 -0.13 1curA7 VAL 74 HG13 -1.33 -0.02 -0.14 -0.04 0.97 -0.55 1curA7 VAL 74 HG23 -0.61 0.04 -0.08 -0.04 0.95 0.26 1curA7 THR 75 H -0.37 0.69 0.25 -0.55 8.28 8.31 1curA7 THR 75 HA 0.05 0.08 0.69 -0.75 4.39 4.46 1curA7 THR 75 HB -0.40 0.05 -0.01 -0.04 4.32 3.91 1curA7 THR 75 HG23 0.04 -0.03 -0.16 -0.04 1.22 1.03 1curA7 PHE 76 H 0.32 0.71 0.34 -0.55 8.34 9.16 1curA7 PHE 76 HA -0.11 0.19 0.70 -0.75 4.62 4.66 1curA7 PHE 76 HB2 0.15 -0.04 0.15 -0.04 3.15 3.38 1curA7 PHE 76 HB3 0.10 0.00 -0.10 -0.04 3.06 3.02 1curA7 PHE 76 HD2 0.10 0.09 -0.03 -0.04 7.28 7.40 1curA7 PHE 76 HE2 0.30 -0.05 -0.09 -0.04 7.38 7.50 1curA7 PHE 76 HZ 0.32 -0.09 -0.28 -0.04 7.32 7.23 1curA7 ILE 77 H 0.10 0.70 0.14 -0.55 8.25 8.63 1curA7 ILE 77 HA 0.09 0.25 0.37 -0.75 4.18 4.14 1curA7 ILE 77 HB 0.07 -0.03 0.03 -0.04 1.89 1.91 1curA7 ILE 77 HG12 0.03 -0.10 -0.13 -0.04 1.49 1.25 1curA7 ILE 77 HG13 0.11 0.14 -0.03 -0.04 1.21 1.38 1curA7 ILE 77 HG23 0.24 -0.03 -0.19 -0.04 0.93 0.91 1curA7 ILE 77 HD13 0.01 0.00 -0.36 -0.04 0.88 0.49 1curA7 ASN 78 H -0.20 0.78 0.13 -0.55 8.53 8.69 1curA7 ASN 78 HA -0.04 0.13 0.98 -0.75 4.76 5.08 1curA7 ASN 78 HB2 -0.48 -0.05 0.09 -0.04 2.88 2.41 1curA7 ASN 78 HB3 -0.62 0.00 0.11 -0.04 2.79 2.25 1curA7 ASN 78 HD21 -0.12 -0.16 -0.07 -0.04 7.03 6.64 1curA7 ASN 78 HD22 0.09 0.39 0.19 -0.04 7.74 8.37 1curA7 THR 79 H 0.04 0.37 -0.00 -0.55 8.28 8.14 1curA7 THR 79 HA -0.10 0.08 0.49 -0.75 4.39 4.11 1curA7 THR 79 HB -0.12 0.01 -0.02 -0.04 4.32 4.15 1curA7 THR 79 HG23 -0.65 0.04 0.08 -0.04 1.22 0.65 1curA7 ASN 80 H 0.09 0.12 -0.03 -0.55 8.53 8.17 1curA7 ASN 80 HA 0.02 0.24 0.70 -0.75 4.76 4.96 1curA7 ASN 80 HB2 0.14 0.24 0.20 -0.04 2.88 3.41 1curA7 ASN 80 HB3 0.40 -0.06 0.24 -0.04 2.79 3.32 1curA7 ASN 80 HD21 -0.14 0.49 0.16 -0.04 7.03 7.50 1curA7 ASN 80 HD22 -0.66 0.14 0.09 -0.04 7.74 7.27 1curA7 LYS 81 H -0.01 0.63 -0.19 -0.55 8.42 8.30 1curA7 LYS 81 HA -0.01 0.19 0.21 -0.75 4.32 3.96 1curA7 LYS 81 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 1curA7 LYS 81 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 1curA7 LYS 81 HG2 -0.04 0.03 0.12 -0.04 1.46 1.53 1curA7 LYS 81 HG3 -0.02 0.02 0.11 -0.04 1.46 1.54 1curA7 LYS 81 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1curA7 LYS 81 HD3 -0.01 0.01 0.09 -0.04 1.68 1.74 1curA7 LYS 81 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.94 1curA7 LYS 81 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.94 1curA7 GLY 82 H -0.01 0.23 -0.17 -0.55 8.43 7.93 1curA7 GLY 82 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 1curA7 GLY 82 HA3 -0.10 0.11 0.60 -0.51 4.01 4.11 1curA7 PHE 83 H 0.29 0.73 -0.39 -0.55 8.34 8.41 1curA7 PHE 83 HA -0.05 0.03 0.39 -0.75 4.62 4.24 1curA7 PHE 83 HB2 0.02 0.17 0.21 -0.04 3.15 3.51 1curA7 PHE 83 HB3 -0.40 -0.08 0.03 -0.04 3.06 2.56 1curA7 PHE 83 HD2 0.05 0.15 -0.00 -0.04 7.28 7.43 1curA7 PHE 83 HE2 0.10 -0.02 0.00 -0.04 7.38 7.42 1curA7 PHE 83 HZ 0.14 -0.05 -0.01 -0.04 7.32 7.36 1curA7 GLY 84 H -0.05 0.33 0.18 -0.55 8.43 8.34 1curA7 GLY 84 HA2 -0.02 0.18 0.28 -0.51 4.01 3.94 1curA7 GLY 84 HA3 0.06 0.07 0.27 -0.51 4.01 3.90 1curA7 HIS 85 H 0.13 0.72 -0.15 -0.55 8.41 8.56 1curA7 HIS 85 HA 0.25 0.01 0.18 -0.75 4.63 4.31 1curA7 HIS 85 HB2 0.29 -0.09 0.08 -0.04 3.26 3.50 1curA7 HIS 85 HB3 0.27 0.07 -0.05 -0.04 3.20 3.45 1curA7 HIS 85 HD2 0.17 0.04 0.11 -0.04 6.97 7.24 1curA7 HIS 85 HE1 0.23 -0.00 0.01 -0.04 7.75 7.95 1curA7 SER 86 H 0.34 -0.06 -0.25 -0.55 8.46 7.94 1curA7 SER 86 HA 0.15 -0.13 0.41 -0.75 4.49 4.18 1curA7 SER 86 HB2 -0.61 0.16 0.25 -0.04 3.95 3.71 1curA7 SER 86 HB3 -1.47 0.07 0.07 -0.04 3.93 2.56 1curA7 PHE 87 H 0.11 0.15 0.15 -0.55 8.34 8.20 1curA7 PHE 87 HA 0.14 0.25 0.76 -0.75 4.62 5.01 1curA7 PHE 87 HB2 -1.53 -0.03 -0.04 -0.04 3.15 1.51 1curA7 PHE 87 HB3 -0.55 -0.06 0.11 -0.04 3.06 2.52 1curA7 PHE 87 HD2 -0.49 -0.03 -0.27 -0.04 7.28 6.45 1curA7 PHE 87 HE2 -0.77 0.01 -0.21 -0.04 7.38 6.37 1curA7 PHE 87 HZ -1.39 0.04 -0.22 -0.04 7.32 5.71 1curA7 ASP 88 H -0.06 0.76 0.27 -0.55 8.40 8.82 1curA7 ASP 88 HA -0.02 0.00 0.98 -0.75 4.63 4.84 1curA7 ASP 88 HB2 -0.05 0.10 0.09 -0.04 2.71 2.81 1curA7 ASP 88 HB3 -0.03 0.04 0.05 -0.04 2.70 2.71 1curA7 ILE 89 H -0.05 0.69 0.39 -0.55 8.25 8.73 1curA7 ILE 89 HA 0.03 0.29 1.12 -0.75 4.18 4.87 1curA7 ILE 89 HB -0.45 -0.11 0.02 -0.04 1.89 1.31 1curA7 ILE 89 HG12 0.16 0.07 -0.29 -0.04 1.49 1.39 1curA7 ILE 89 HG13 0.21 -0.09 -0.51 -0.04 1.21 0.79 1curA7 ILE 89 HG23 -0.40 0.02 -0.05 -0.04 0.93 0.46 1curA7 ILE 89 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.52 1curA7 THR 90 H 0.16 0.83 0.45 -0.55 8.28 9.17 1curA7 THR 90 HA 0.09 0.03 0.67 -0.75 4.39 4.42 1curA7 THR 90 HB 0.02 0.05 0.08 -0.04 4.32 4.42 1curA7 THR 90 HG23 0.03 0.04 -0.16 -0.04 1.22 1.08 1curA7 LYS 91 H 0.00 0.19 0.21 -0.55 8.42 8.27 1curA7 LYS 91 HA 0.20 0.16 0.87 -0.75 4.32 4.80 1curA7 LYS 91 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.77 1curA7 LYS 91 HB3 -0.06 0.10 0.17 -0.04 1.79 1.96 1curA7 LYS 91 HG2 -1.14 0.05 -0.18 -0.04 1.46 0.16 1curA7 LYS 91 HG3 -0.51 -0.07 -0.16 -0.04 1.46 0.68 1curA7 LYS 91 HD2 -0.75 -0.01 -0.09 -0.04 1.69 0.80 1curA7 LYS 91 HD3 -0.23 -0.03 -0.04 -0.04 1.68 1.34 1curA7 LYS 91 HE2 -0.11 0.01 -0.08 -0.04 2.99 2.77 1curA7 LYS 91 HE3 -0.35 0.02 -0.40 -0.04 2.99 2.22 1curA7 LYS 92 H 0.05 -0.01 0.02 -0.55 8.42 7.93 1curA7 LYS 92 HA -0.08 0.04 0.60 -0.75 4.32 4.13 1curA7 LYS 92 HB2 0.06 0.00 0.04 -0.04 1.87 1.93 1curA7 LYS 92 HB3 0.00 0.08 -0.01 -0.04 1.79 1.81 1curA7 LYS 92 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 1curA7 LYS 92 HG3 0.00 -0.11 0.02 -0.04 1.46 1.33 1curA7 LYS 92 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.55 1curA7 LYS 92 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 1curA7 LYS 92 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1curA7 LYS 92 HE3 0.01 0.04 -0.46 -0.04 2.99 2.54 1curA7 GLY 93 H -0.32 0.06 0.13 -0.55 8.43 7.76 1curA7 GLY 93 HA2 -1.77 0.11 0.50 -0.51 4.01 2.34 1curA7 GLY 93 HA3 -0.76 0.02 0.26 -0.51 4.01 3.03 1curA7 PRO 94 HA -1.59 0.04 0.24 -0.51 4.44 2.62 1curA7 PRO 94 HB2 -0.44 0.04 0.00 -0.04 2.28 1.84 1curA7 PRO 94 HB3 -0.91 0.04 0.04 -0.04 2.02 1.15 1curA7 PRO 94 HG2 -0.16 0.03 -0.05 -0.04 2.03 1.81 1curA7 PRO 94 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 1curA7 PRO 94 HD2 -0.34 0.07 0.15 -0.04 3.68 3.52 1curA7 PRO 94 HD3 -0.34 0.15 0.09 -0.04 3.65 3.51 1curA7 PRO 95 HA -0.42 0.04 0.35 -0.51 4.44 3.90 1curA7 PRO 95 HB2 -0.16 -0.00 -0.00 -0.04 2.28 2.08 1curA7 PRO 95 HB3 -0.14 0.07 0.06 -0.04 2.02 1.97 1curA7 PRO 95 HG2 -0.10 -0.01 0.07 -0.04 2.03 1.94 1curA7 PRO 95 HG3 -0.12 0.02 0.04 -0.04 2.03 1.92 1curA7 PRO 95 HD2 -0.19 0.04 0.23 -0.04 3.68 3.73 1curA7 PRO 95 HD3 -0.17 0.13 0.28 -0.04 3.65 3.86 1curA7 TYR 96 H -0.44 0.18 0.06 -0.55 8.29 7.54 1curA7 TYR 96 HA -0.16 0.15 0.59 -0.75 4.56 4.39 1curA7 TYR 96 HB2 -0.21 0.03 -0.50 -0.04 3.06 2.34 1curA7 TYR 96 HB3 -0.13 -0.01 -0.13 -0.04 2.98 2.67 1curA7 TYR 96 HD2 -0.53 0.08 -0.13 -0.04 7.15 6.53 1curA7 TYR 96 HE2 -0.47 0.03 -0.29 -0.04 6.85 6.07 1curA7 ALA 97 H 0.05 0.14 0.11 -0.55 8.40 8.15 1curA7 ALA 97 HA -0.01 0.12 0.57 -0.75 4.34 4.26 1curA7 ALA 97 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1curA7 VAL 98 H 0.00 0.16 0.14 -0.55 8.24 8.00 1curA7 VAL 98 HA 0.03 -0.01 0.51 -0.75 4.13 3.91 1curA7 VAL 98 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 1curA7 VAL 98 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 1curA7 VAL 98 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 1curA7 MET 99 H 0.01 0.02 -0.21 -0.55 8.47 7.74 1curA7 MET 99 HA 0.00 0.13 0.55 -0.75 4.52 4.45 1curA7 MET 99 HB2 0.00 -0.04 0.02 -0.04 2.15 2.09 1curA7 MET 99 HB3 -0.00 0.08 -0.06 -0.04 2.03 2.01 1curA7 MET 99 HG2 -0.00 0.05 -0.03 -0.04 2.63 2.61 1curA7 MET 99 HG3 -0.00 -0.08 -0.00 -0.04 2.56 2.43 1curA7 MET 99 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1curA7 PRO 100 HA 0.01 0.08 0.18 -0.51 4.44 4.20 1curA7 PRO 100 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1curA7 PRO 100 HB3 0.01 -0.01 -0.31 -0.04 2.02 1.67 1curA7 PRO 100 HG2 0.01 -0.03 0.14 -0.04 2.03 2.11 1curA7 PRO 100 HG3 0.01 0.12 0.06 -0.04 2.03 2.17 1curA7 PRO 100 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 1curA7 PRO 100 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1curA7 VAL 101 H 0.02 0.23 0.14 -0.55 8.24 8.08 1curA7 VAL 101 HA 0.01 0.03 0.50 -0.75 4.13 3.91 1curA7 VAL 101 HB 0.04 0.01 0.15 -0.04 2.12 2.27 1curA7 VAL 101 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 1curA7 VAL 101 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1curA7 ILE 102 H 0.02 0.30 0.15 -0.55 8.25 8.16 1curA7 ILE 102 HA 0.01 0.08 0.34 -0.75 4.18 3.86 1curA7 ILE 102 HB 0.03 -0.04 0.01 -0.04 1.89 1.85 1curA7 ILE 102 HG12 0.03 0.22 0.15 -0.04 1.49 1.84 1curA7 ILE 102 HG13 0.02 -0.13 0.19 -0.04 1.21 1.25 1curA7 ILE 102 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 1curA7 ILE 102 HD13 0.03 -0.00 0.05 -0.04 0.88 0.92 1curA7 ASP 103 H 0.02 0.04 0.08 -0.55 8.40 7.98 1curA7 ASP 103 HA 0.01 -0.04 0.33 -0.75 4.63 4.18 1curA7 ASP 103 HB2 0.01 -0.00 0.11 -0.04 2.71 2.79 1curA7 ASP 103 HB3 0.01 0.05 0.04 -0.04 2.70 2.77 1curA7 PRO 104 HA 0.01 -0.03 0.37 -0.51 4.44 4.29 1curA7 PRO 104 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 1curA7 PRO 104 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1curA7 PRO 104 HG2 0.00 -0.02 0.17 -0.04 2.03 2.14 1curA7 PRO 104 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1curA7 PRO 104 HD2 0.00 0.13 0.33 -0.04 3.68 4.10 1curA7 PRO 104 HD3 0.00 0.05 0.10 -0.04 3.65 3.76 1curA7 ILE 105 H 0.01 0.04 0.13 -0.55 8.25 7.88 1curA7 ILE 105 HA 0.00 0.18 0.78 -0.75 4.18 4.39 1curA7 ILE 105 HB 0.00 -0.10 0.01 -0.04 1.89 1.77 1curA7 ILE 105 HG12 0.01 -0.09 -0.46 -0.04 1.49 0.91 1curA7 ILE 105 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 1curA7 ILE 105 HG23 -0.04 0.05 -0.24 -0.04 0.93 0.66 1curA7 ILE 105 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 1curA7 VAL 106 H -0.01 0.68 0.38 -0.55 8.24 8.74 1curA7 VAL 106 HA 0.06 0.11 0.83 -0.75 4.13 4.37 1curA7 VAL 106 HB 0.12 -0.03 0.16 -0.04 2.12 2.33 1curA7 VAL 106 HG13 0.32 -0.01 -0.03 -0.04 0.97 1.22 1curA7 VAL 106 HG23 0.17 0.00 -0.04 -0.04 0.95 1.04 1curA7 ALA 107 H -0.34 0.17 0.20 -0.55 8.40 7.89 1curA7 ALA 107 HA -0.19 0.24 0.83 -0.75 4.34 4.47 1curA7 ALA 107 HB3 -0.99 -0.00 0.06 -0.04 1.41 0.44 1curA7 GLY 108 H -0.18 0.39 0.19 -0.55 8.43 8.28 1curA7 GLY 108 HA2 -0.04 0.15 0.41 -0.51 4.01 4.03 1curA7 GLY 108 HA3 -0.12 0.02 0.58 -0.51 4.01 3.98 1curA7 THR 109 H -0.20 0.52 0.25 -0.55 8.28 8.30 1curA7 THR 109 HA -0.25 0.18 0.86 -0.75 4.39 4.44 1curA7 THR 109 HB 0.52 -0.02 -0.03 -0.04 4.32 4.75 1curA7 THR 109 HG23 -0.75 0.02 -0.14 -0.04 1.22 0.31 1curA7 GLY 110 H 0.05 0.58 0.22 -0.55 8.43 8.74 1curA7 GLY 110 HA2 0.12 0.09 0.35 -0.51 4.01 4.05 1curA7 GLY 110 HA3 0.22 0.02 0.41 -0.51 4.01 4.15 1curA7 PHE 111 H -0.17 0.47 0.03 -0.55 8.34 8.13 1curA7 PHE 111 HA 0.12 0.02 0.31 -0.75 4.62 4.32 1curA7 PHE 111 HB2 0.08 0.09 0.21 -0.04 3.15 3.50 1curA7 PHE 111 HB3 0.01 0.06 0.12 -0.04 3.06 3.21 1curA7 PHE 111 HD2 0.06 0.09 -0.21 -0.04 7.28 7.18 1curA7 PHE 111 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 1curA7 PHE 111 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1curA7 SER 112 H -0.10 -0.09 -0.05 -0.55 8.46 7.68 1curA7 SER 112 HA -2.23 0.05 0.18 -0.75 4.49 1.73 1curA7 SER 112 HB2 -0.58 0.23 -0.03 -0.04 3.95 3.52 1curA7 SER 112 HB3 -0.38 -0.07 -0.02 -0.04 3.93 3.41 1curA7 PRO 113 HA -0.35 0.10 0.46 -0.51 4.44 4.13 1curA7 PRO 113 HB2 -0.21 -0.02 -0.05 -0.04 2.28 1.95 1curA7 PRO 113 HB3 -0.35 0.03 0.06 -0.04 2.02 1.72 1curA7 PRO 113 HG2 -0.29 0.00 0.04 -0.04 2.03 1.74 1curA7 PRO 113 HG3 -0.23 0.02 0.04 -0.04 2.03 1.82 1curA7 PRO 113 HD2 -0.88 0.04 0.10 -0.04 3.68 2.90 1curA7 PRO 113 HD3 -1.88 0.13 0.11 -0.04 3.65 1.97 1curA7 VAL 114 H -0.16 0.12 -0.03 -0.55 8.24 7.62 1curA7 VAL 114 HA -0.13 0.29 0.74 -0.75 4.13 4.27 1curA7 VAL 114 HB -0.07 -0.13 -0.09 -0.04 2.12 1.79 1curA7 VAL 114 HG13 0.01 0.06 -0.57 -0.04 0.97 0.43 1curA7 VAL 114 HG23 -0.10 0.04 -0.82 -0.04 0.95 0.03 1curA7 PRO 115 HA -0.10 0.07 0.45 -0.51 4.44 4.35 1curA7 PRO 115 HB2 -0.25 0.20 -0.11 -0.04 2.28 2.08 1curA7 PRO 115 HB3 -0.11 0.01 0.08 -0.04 2.02 1.95 1curA7 PRO 115 HG2 -0.12 -0.08 -0.38 -0.04 2.03 1.41 1curA7 PRO 115 HG3 -0.09 0.05 -0.08 -0.04 2.03 1.87 1curA7 PRO 115 HD2 -0.17 0.07 0.22 -0.04 3.68 3.76 1curA7 PRO 115 HD3 -0.14 0.16 -0.13 -0.04 3.65 3.50 1curA7 LYS 116 H -0.09 0.14 0.19 -0.55 8.42 8.11 1curA7 LYS 116 HA -0.06 0.18 0.68 -0.75 4.32 4.36 1curA7 LYS 116 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.88 1curA7 LYS 116 HB3 -0.03 0.03 0.18 -0.04 1.79 1.93 1curA7 LYS 116 HG2 -0.05 -0.04 -0.03 -0.04 1.46 1.30 1curA7 LYS 116 HG3 -0.03 0.00 0.02 -0.04 1.46 1.41 1curA7 LYS 116 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1curA7 LYS 116 HD3 -0.03 -0.01 -0.17 -0.04 1.68 1.43 1curA7 LYS 116 HE2 -0.05 0.03 -0.10 -0.04 2.99 2.84 1curA7 LYS 116 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1curA7 ASP 117 H -0.16 0.08 -0.11 -0.55 8.40 7.66 1curA7 ASP 117 HA -0.18 0.09 0.28 -0.75 4.63 4.07 1curA7 ASP 117 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.76 1curA7 ASP 117 HB3 -0.03 0.22 0.46 -0.04 2.70 3.30 1curA7 GLY 118 H 0.04 0.18 0.11 -0.55 8.43 8.21 1curA7 GLY 118 HA2 0.13 -0.02 0.45 -0.51 4.01 4.06 1curA7 GLY 118 HA3 0.04 0.09 0.45 -0.51 4.01 4.08 1curA7 LYS 119 H -0.05 0.62 0.29 -0.55 8.42 8.73 1curA7 LYS 119 HA 0.12 0.21 0.83 -0.75 4.32 4.72 1curA7 LYS 119 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.85 1curA7 LYS 119 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1curA7 LYS 119 HG2 0.05 0.05 0.02 -0.04 1.46 1.53 1curA7 LYS 119 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1curA7 LYS 119 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1curA7 LYS 119 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1curA7 LYS 119 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1curA7 LYS 119 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1curA7 PHE 120 H 0.18 0.67 0.08 -0.55 8.34 8.72 1curA7 PHE 120 HA 0.02 0.15 0.68 -0.75 4.62 4.71 1curA7 PHE 120 HB2 0.06 -0.12 -0.41 -0.04 3.15 2.64 1curA7 PHE 120 HB3 0.06 0.05 -0.25 -0.04 3.06 2.88 1curA7 PHE 120 HD2 0.02 -0.00 -0.40 -0.04 7.28 6.86 1curA7 PHE 120 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1curA7 PHE 120 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 1curA7 GLY 121 H -0.07 0.22 0.05 -0.55 8.43 8.08 1curA7 GLY 121 HA2 -0.04 0.09 0.59 -0.51 4.01 4.14 1curA7 GLY 121 HA3 -0.11 0.26 0.33 -0.51 4.01 3.97 1curA7 TYR 122 H -0.05 0.64 0.37 -0.55 8.29 8.69 1curA7 TYR 122 HA 0.01 0.18 0.69 -0.75 4.56 4.70 1curA7 TYR 122 HB2 0.09 0.14 0.07 -0.04 3.06 3.31 1curA7 TYR 122 HB3 0.08 -0.05 -0.13 -0.04 2.98 2.83 1curA7 TYR 122 HD2 0.10 -0.02 -0.24 -0.04 7.15 6.95 1curA7 TYR 122 HE2 0.08 0.06 -0.32 -0.04 6.85 6.63 1curA7 THR 123 H 0.39 0.38 0.13 -0.55 8.28 8.63 1curA7 THR 123 HA 0.26 0.27 0.64 -0.75 4.39 4.81 1curA7 THR 123 HB 0.56 -0.08 0.02 -0.04 4.32 4.78 1curA7 THR 123 HG23 0.44 -0.02 -0.16 -0.04 1.22 1.45 1curA7 ASP 124 H 0.29 0.23 0.03 -0.55 8.40 8.40 1curA7 ASP 124 HA 0.15 0.20 0.57 -0.75 4.63 4.79 1curA7 ASP 124 HB2 0.19 -0.01 0.13 -0.04 2.71 2.99 1curA7 ASP 124 HB3 0.13 0.02 0.01 -0.04 2.70 2.82 1curA7 PHE 125 H 0.37 0.65 -0.09 -0.55 8.34 8.72 1curA7 PHE 125 HA 0.04 0.00 0.52 -0.75 4.62 4.42 1curA7 PHE 125 HB2 -0.00 0.05 0.05 -0.04 3.15 3.20 1curA7 PHE 125 HB3 0.04 -0.10 0.03 -0.04 3.06 2.98 1curA7 PHE 125 HD2 -0.02 0.06 -0.00 -0.04 7.28 7.27 1curA7 PHE 125 HE2 -0.46 -0.05 -0.10 -0.04 7.38 6.74 1curA7 PHE 125 HZ -0.11 0.05 -0.15 -0.04 7.32 7.07 1curA7 THR 126 H 0.16 0.13 0.21 -0.55 8.28 8.23 1curA7 THR 126 HA -0.03 0.12 0.46 -0.75 4.39 4.18 1curA7 THR 126 HB 0.08 -0.04 0.21 -0.04 4.32 4.53 1curA7 THR 126 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1curA7 TRP 127 H 0.02 0.77 0.28 -0.55 7.97 8.49 1curA7 TRP 127 HA -0.05 0.07 0.61 -0.75 4.62 4.50 1curA7 TRP 127 HB2 0.01 -0.05 -0.02 -0.04 3.23 3.12 1curA7 TRP 127 HB3 -0.23 0.11 0.13 -0.04 3.23 3.20 1curA7 TRP 127 HD1 0.01 -0.02 0.02 -0.04 7.22 7.19 1curA7 TRP 127 HE1 -0.01 0.06 -0.07 -0.04 10.20 10.14 1curA7 TRP 127 HE3 -0.23 0.03 -0.09 -0.04 7.59 7.27 1curA7 TRP 127 HZ2 -0.79 -0.01 0.01 -0.04 7.44 6.61 1curA7 TRP 127 HZ3 -0.18 0.01 -0.11 -0.04 7.13 6.81 1curA7 TRP 127 HH2 -0.93 0.04 -0.02 -0.04 7.19 6.24 1curA7 HIS 128 H 0.05 0.19 0.13 -0.55 8.41 8.24 1curA7 HIS 128 HA -0.41 0.28 0.90 -0.75 4.63 4.64 1curA7 HIS 128 HB2 -0.06 -0.06 0.19 -0.04 3.26 3.29 1curA7 HIS 128 HB3 -0.16 0.06 0.08 -0.04 3.20 3.14 1curA7 HIS 128 HD2 -0.14 0.19 -0.10 -0.04 6.97 6.88 1curA7 HIS 128 HE1 -0.01 -0.03 -0.10 -0.04 7.75 7.57 1curA7 PRO 129 HA -1.15 0.08 0.42 -0.51 4.44 3.28 1curA7 PRO 129 HB2 -0.93 0.12 0.04 -0.04 2.28 1.48 1curA7 PRO 129 HB3 -2.65 -0.00 -0.01 -0.04 2.02 -0.69 1curA7 PRO 129 HG2 -0.49 -0.12 -0.14 -0.04 2.03 1.24 1curA7 PRO 129 HG3 -0.70 0.03 -0.08 -0.04 2.03 1.24 1curA7 PRO 129 HD2 -0.47 0.23 0.18 -0.04 3.68 3.58 1curA7 PRO 129 HD3 -0.97 0.16 0.06 -0.04 3.65 2.87 1curA7 THR 130 H -0.24 0.26 0.20 -0.55 8.28 7.95 1curA7 THR 130 HA -0.03 0.11 0.70 -0.75 4.39 4.42 1curA7 THR 130 HB 0.12 -0.03 0.14 -0.04 4.32 4.52 1curA7 THR 130 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 1curA7 ALA 131 H 0.05 0.06 0.13 -0.55 8.40 8.09 1curA7 ALA 131 HA 0.04 0.17 0.44 -0.75 4.34 4.24 1curA7 ALA 131 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 1curA7 GLY 132 H 0.08 0.69 0.39 -0.55 8.43 9.05 1curA7 GLY 132 HA2 0.07 -0.04 0.32 -0.51 4.01 3.86 1curA7 GLY 132 HA3 0.10 0.15 0.73 -0.51 4.01 4.49 1curA7 THR 133 H 0.06 0.12 0.14 -0.55 8.28 8.05 1curA7 THR 133 HA 0.00 0.07 0.62 -0.75 4.39 4.32 1curA7 THR 133 HB 0.06 0.03 0.24 -0.04 4.32 4.62 1curA7 THR 133 HG23 -0.23 0.02 -0.02 -0.04 1.22 0.95 1curA7 TYR 134 H 0.24 0.66 0.47 -0.55 8.29 9.11 1curA7 TYR 134 HA 0.18 0.11 0.82 -0.75 4.56 4.92 1curA7 TYR 134 HB2 0.22 0.09 0.22 -0.04 3.06 3.56 1curA7 TYR 134 HB3 0.29 -0.04 0.16 -0.04 2.98 3.35 1curA7 TYR 134 HD2 0.17 0.08 -0.07 -0.04 7.15 7.29 1curA7 TYR 134 HE2 0.22 0.01 -0.09 -0.04 6.85 6.95 1curA7 TYR 135 H 0.42 0.76 0.44 -0.55 8.29 9.37 1curA7 TYR 135 HA 0.18 0.05 0.81 -0.75 4.56 4.84 1curA7 TYR 135 HB2 0.13 -0.02 -0.19 -0.04 3.06 2.94 1curA7 TYR 135 HB3 0.13 0.05 0.01 -0.04 2.98 3.13 1curA7 TYR 135 HD2 0.11 -0.07 -0.36 -0.04 7.15 6.80 1curA7 TYR 135 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 1curA7 TYR 136 H 0.07 0.75 0.32 -0.55 8.29 8.88 1curA7 TYR 136 HA -0.10 0.24 1.03 -0.75 4.56 4.98 1curA7 TYR 136 HB2 -0.99 -0.02 -0.06 -0.04 3.06 1.95 1curA7 TYR 136 HB3 -0.02 -0.05 -0.11 -0.04 2.98 2.76 1curA7 TYR 136 HD2 -0.28 -0.04 -0.39 -0.04 7.15 6.40 1curA7 TYR 136 HE2 0.01 0.07 -0.27 -0.04 6.85 6.61 1curA7 VAL 137 H -0.11 0.76 0.36 -0.55 8.24 8.70 1curA7 VAL 137 HA -0.03 0.29 0.81 -0.75 4.13 4.44 1curA7 VAL 137 HB -0.34 -0.04 -0.06 -0.04 2.12 1.64 1curA7 VAL 137 HG13 -1.03 0.00 -0.21 -0.04 0.97 -0.31 1curA7 VAL 137 HG23 -0.17 -0.01 -0.20 -0.04 0.95 0.53 1curA7 CYS 138 H 0.02 0.61 0.24 -0.55 8.50 8.82 1curA7 CYS 138 HA 0.09 0.21 0.85 -0.75 4.58 4.98 1curA7 CYS 138 HB2 -0.22 0.02 0.11 -0.04 2.97 2.84 1curA7 CYS 138 HB3 -0.10 -0.08 0.24 -0.04 2.97 2.99 1curA7 GLN 139 H -0.00 0.20 -0.01 -0.55 8.47 8.11 1curA7 GLN 139 HA -0.00 0.03 0.20 -0.75 4.36 3.84 1curA7 GLN 139 HB2 0.07 0.02 0.07 -0.04 2.15 2.26 1curA7 GLN 139 HB3 0.08 -0.01 0.08 -0.04 2.02 2.12 1curA7 GLN 139 HG2 -0.04 0.01 -0.19 -0.04 2.40 2.14 1curA7 GLN 139 HG3 0.00 -0.02 -0.09 -0.04 2.39 2.24 1curA7 GLN 139 HE21 -0.04 -0.04 -0.15 -0.04 6.97 6.70 1curA7 GLN 139 HE22 -0.03 0.55 -0.18 -0.04 7.69 7.99 1curA7 ILE 140 H -0.01 0.45 -0.42 -0.55 8.25 7.73 1curA7 ILE 140 HA -0.02 0.17 0.87 -0.75 4.18 4.45 1curA7 ILE 140 HB -0.67 -0.04 0.09 -0.04 1.89 1.23 1curA7 ILE 140 HG12 0.15 -0.00 -0.02 -0.04 1.49 1.58 1curA7 ILE 140 HG13 0.14 0.14 -0.07 -0.04 1.21 1.38 1curA7 ILE 140 HG23 -0.47 0.02 -0.03 -0.04 0.93 0.40 1curA7 ILE 140 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.73 1curA7 PRO 141 HA -0.01 0.17 0.43 -0.51 4.44 4.53 1curA7 PRO 141 HB2 -0.03 -0.02 0.12 -0.04 2.28 2.31 1curA7 PRO 141 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1curA7 PRO 141 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 1curA7 PRO 141 HG3 -0.02 0.04 0.15 -0.04 2.03 2.16 1curA7 PRO 141 HD2 -0.09 0.08 0.23 -0.04 3.68 3.86 1curA7 PRO 141 HD3 -0.03 0.22 0.26 -0.04 3.65 4.06 1curA7 GLY 142 H 0.03 0.62 0.33 -0.55 8.43 8.86 1curA7 GLY 142 HA2 0.05 -0.06 0.40 -0.51 4.01 3.90 1curA7 GLY 142 HA3 0.08 0.12 0.43 -0.51 4.01 4.13 1curA7 HIS 143 H 0.18 0.64 -0.53 -0.55 8.41 8.15 1curA7 HIS 143 HA -0.01 0.00 0.30 -0.75 4.63 4.17 1curA7 HIS 143 HB2 0.01 0.22 0.26 -0.04 3.26 3.72 1curA7 HIS 143 HB3 -0.05 -0.05 0.11 -0.04 3.20 3.17 1curA7 HIS 143 HD2 -0.04 0.02 -0.06 -0.04 6.97 6.84 1curA7 HIS 143 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.75 1curA7 ALA 144 H 0.08 0.34 0.04 -0.55 8.40 8.31 1curA7 ALA 144 HA 0.04 0.09 0.39 -0.75 4.34 4.11 1curA7 ALA 144 HB3 -0.22 0.03 -0.08 -0.04 1.41 1.10 1curA7 ALA 145 H 0.08 0.04 -0.56 -0.55 8.40 7.40 1curA7 ALA 145 HA 0.05 0.06 0.24 -0.75 4.34 3.93 1curA7 ALA 145 HB3 0.04 0.00 -0.27 -0.04 1.41 1.15 1curA7 THR 146 H 0.10 0.53 -0.18 -0.55 8.28 8.17 1curA7 THR 146 HA 0.09 0.04 0.47 -0.75 4.39 4.24 1curA7 THR 146 HB 0.02 -0.06 -0.03 -0.04 4.32 4.21 1curA7 THR 146 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 1curA7 GLY 147 H 0.11 0.40 0.10 -0.55 8.43 8.49 1curA7 GLY 147 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 1curA7 GLY 147 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 1curA7 MET 148 H 0.17 0.51 0.13 -0.55 8.47 8.73 1curA7 MET 148 HA -0.14 0.04 0.93 -0.75 4.52 4.60 1curA7 MET 148 HB2 -0.11 -0.07 -0.06 -0.04 2.15 1.87 1curA7 MET 148 HB3 -0.97 -0.02 0.15 -0.04 2.03 1.14 1curA7 MET 148 HG2 -0.32 0.03 -0.18 -0.04 2.63 2.12 1curA7 MET 148 HG3 -0.19 -0.04 -0.04 -0.04 2.56 2.25 1curA7 MET 148 HE3 -1.21 -0.03 -0.08 -0.04 2.10 0.74 1curA7 PHE 149 H -0.07 0.29 -0.14 -0.55 8.34 7.86 1curA7 PHE 149 HA -0.16 0.15 0.54 -0.75 4.62 4.39 1curA7 PHE 149 HB2 -0.15 0.09 0.23 -0.04 3.15 3.28 1curA7 PHE 149 HB3 -0.18 -0.02 -0.16 -0.04 3.06 2.65 1curA7 PHE 149 HD2 0.07 -0.07 -0.18 -0.04 7.28 7.05 1curA7 PHE 149 HE2 0.07 0.06 -0.19 -0.04 7.38 7.29 1curA7 PHE 149 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 1curA7 GLY 150 H -0.33 0.52 0.32 -0.55 8.43 8.39 1curA7 GLY 150 HA2 -0.06 0.03 0.23 -0.51 4.01 3.69 1curA7 GLY 150 HA3 -0.74 0.24 0.49 -0.51 4.01 3.49 1curA7 LYS 151 H 0.05 0.19 0.17 -0.55 8.42 8.27 1curA7 LYS 151 HA -0.19 0.23 0.88 -0.75 4.32 4.48 1curA7 LYS 151 HB2 -0.04 -0.08 0.02 -0.04 1.87 1.73 1curA7 LYS 151 HB3 -0.45 0.11 0.08 -0.04 1.79 1.49 1curA7 LYS 151 HG2 0.33 0.03 -0.09 -0.04 1.46 1.69 1curA7 LYS 151 HG3 0.13 -0.01 0.06 -0.04 1.46 1.60 1curA7 LYS 151 HD2 0.16 0.04 -0.01 -0.04 1.69 1.84 1curA7 LYS 151 HD3 0.23 0.02 -0.01 -0.04 1.68 1.87 1curA7 LYS 151 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1curA7 LYS 151 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 1curA7 ILE 152 H -0.12 0.87 0.05 -0.55 8.25 8.50 1curA7 ILE 152 HA 0.13 0.19 0.81 -0.75 4.18 4.55 1curA7 ILE 152 HB 0.29 -0.09 -0.02 -0.04 1.89 2.03 1curA7 ILE 152 HG12 0.36 0.10 -0.38 -0.04 1.49 1.52 1curA7 ILE 152 HG13 0.37 -0.04 -0.48 -0.04 1.21 1.01 1curA7 ILE 152 HG23 0.14 -0.00 -0.19 -0.04 0.93 0.84 1curA7 ILE 152 HD13 0.37 -0.00 -0.23 -0.04 0.88 0.97 1curA7 VAL 153 H 0.05 0.76 0.20 -0.55 8.24 8.70 1curA7 VAL 153 HA 0.03 0.09 0.68 -0.75 4.13 4.18 1curA7 VAL 153 HB 0.03 -0.03 0.28 -0.04 2.12 2.36 1curA7 VAL 153 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.81 1curA7 VAL 153 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1curA7 VAL 154 H 0.08 0.78 0.31 -0.55 8.24 8.86 1curA7 VAL 154 HA -0.05 0.13 0.66 -0.75 4.13 4.12 1curA7 VAL 154 HB 0.04 0.09 0.30 -0.04 2.12 2.51 1curA7 VAL 154 HG13 -0.18 -0.04 -0.29 -0.04 0.97 0.43 1curA7 VAL 154 HG23 -0.17 0.03 -0.06 -0.04 0.95 0.71 1curA7 LYS 155 H -0.01 0.75 0.20 -0.55 8.42 8.80 1curA7 LYS 155 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1curA7 LYS 155 HB2 0.01 0.05 -0.04 -0.04 1.87 1.85 1curA7 LYS 155 HB3 0.01 0.00 0.07 -0.04 1.79 1.83 1curA7 LYS 155 HG2 0.03 0.04 0.05 -0.04 1.46 1.53 1curA7 LYS 155 HG3 0.03 -0.07 -0.65 -0.04 1.46 0.72 1curA7 LYS 155 HD2 0.02 0.02 -0.08 -0.04 1.69 1.60 1curA7 LYS 155 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1curA7 LYS 155 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1curA7 LYS 155 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83