============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 -5.042 -0.035 -18.046 -99.200 -91.000 TRP6 7 1.020 -5.332 -2.354 -17.514 -99.200 -91.000 TYR 8 0.840 -1.509 -6.221 -18.762 -99.200 -91.000 PHE 9 1.000 4.289 -0.879 -18.464 -99.200 -91.000 PHE 24 1.000 13.238 11.634 -18.849 -99.200 -91.000 PHE 31 1.000 -2.667 5.592 -10.428 -99.200 -91.000 TYR 43 0.840 -2.255 -9.177 -13.572 -99.200 -91.000 TRP 50 1.040 8.924 15.305 -9.355 -99.200 -91.000 TRP6 50 1.020 7.781 17.172 -8.404 -99.200 -91.000 HIS 57 0.900 10.393 8.595 -4.902 -99.200 -91.000 HIS 60 0.900 5.215 -0.148 -7.042 -99.200 -91.000 TYR 61 0.840 -3.307 1.700 -4.402 -99.200 -91.000 TYR 71 0.840 -8.978 -9.873 -12.389 -99.200 -91.000 TYR 72 0.840 -9.663 -8.157 -3.980 -99.200 -91.000 PHE 79 1.000 -14.824 -2.650 -10.585 -99.200 -91.000 HIS 88 0.900 -16.430 1.548 -10.997 -99.200 -91.000 TYR 89 0.840 -10.600 0.753 -9.668 -99.200 -91.000 HIS 105 0.900 -0.268 4.326 -24.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aouF9 SER 1 HA 0.22 -0.17 0.11 -0.75 4.49 3.88 1aouF9 SER 1 HB2 0.05 0.02 -0.02 -0.04 3.95 3.96 1aouF9 SER 1 HB3 0.03 0.12 -0.18 -0.04 3.93 3.86 1aouF9 ILE 2 H -0.66 0.00 -0.04 -0.55 8.25 7.01 1aouF9 ILE 2 HA -0.12 0.11 0.43 -0.75 4.18 3.84 1aouF9 ILE 2 HB -0.65 -0.19 0.12 -0.04 1.89 1.13 1aouF9 ILE 2 HG12 -0.31 -0.09 0.03 -0.04 1.49 1.08 1aouF9 ILE 2 HG13 -0.45 0.09 0.04 -0.04 1.21 0.85 1aouF9 ILE 2 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.93 1aouF9 ILE 2 HD13 -1.92 0.00 -0.00 -0.04 0.88 -1.07 1aouF9 GLN 3 H -0.61 -0.07 -0.03 -0.55 8.47 7.22 1aouF9 GLN 3 HA 0.03 0.26 0.68 -0.75 4.36 4.57 1aouF9 GLN 3 HB2 0.14 0.07 0.08 -0.04 2.15 2.39 1aouF9 GLN 3 HB3 -1.20 -0.24 0.25 -0.04 2.02 0.80 1aouF9 GLN 3 HG2 -0.02 0.02 0.06 -0.04 2.40 2.41 1aouF9 GLN 3 HG3 -0.22 -0.10 -0.01 -0.04 2.39 2.02 1aouF9 GLN 3 HE21 0.08 -0.02 -0.13 -0.04 6.97 6.85 1aouF9 GLN 3 HE22 0.10 0.05 -0.06 -0.04 7.69 7.73 1aouF9 ALA 4 H -0.35 -0.19 0.16 -0.55 8.40 7.47 1aouF9 ALA 4 HA -0.10 0.16 0.29 -0.75 4.34 3.93 1aouF9 ALA 4 HB3 -0.06 0.03 0.00 -0.04 1.41 1.35 1aouF9 GLU 5 H -0.24 0.10 0.24 -0.55 8.60 8.15 1aouF9 GLU 5 HA -0.43 0.13 0.35 -0.75 4.29 3.59 1aouF9 GLU 5 HB2 -0.47 0.20 0.37 -0.04 2.09 2.15 1aouF9 GLU 5 HB3 -0.91 -0.06 0.17 -0.04 1.99 1.16 1aouF9 GLU 5 HG2 -0.32 -0.07 -0.30 -0.04 2.34 1.60 1aouF9 GLU 5 HG3 -0.26 0.17 -0.51 -0.04 2.34 1.71 1aouF9 GLU 6 H -0.38 -0.20 -0.19 -0.55 8.60 7.29 1aouF9 GLU 6 HA -0.12 0.23 0.56 -0.75 4.29 4.20 1aouF9 GLU 6 HB2 -0.20 -0.13 0.13 -0.04 2.09 1.84 1aouF9 GLU 6 HB3 0.13 0.10 0.10 -0.04 1.99 2.29 1aouF9 GLU 6 HG2 0.07 -0.00 0.03 -0.04 2.34 2.40 1aouF9 GLU 6 HG3 -0.32 0.06 -0.07 -0.04 2.34 1.97 1aouF9 TRP 7 H -0.73 0.03 0.14 -0.55 7.97 6.87 1aouF9 TRP 7 HA 0.12 0.33 0.69 -0.75 4.62 5.01 1aouF9 TRP 7 HB2 0.06 0.13 0.28 -0.04 3.23 3.65 1aouF9 TRP 7 HB3 0.08 -0.10 0.20 -0.04 3.23 3.37 1aouF9 TRP 7 HD1 0.04 0.14 0.08 -0.04 7.22 7.43 1aouF9 TRP 7 HE1 -0.01 0.08 0.02 -0.04 10.20 10.26 1aouF9 TRP 7 HE3 0.02 0.09 -0.28 -0.04 7.59 7.37 1aouF9 TRP 7 HZ2 -0.12 0.07 -0.10 -0.04 7.44 7.25 1aouF9 TRP 7 HZ3 -0.26 -0.03 -0.05 -0.04 7.13 6.74 1aouF9 TRP 7 HH2 -0.36 -0.11 -0.21 -0.04 7.19 6.47 1aouF9 TYR 8 H -0.39 0.01 -0.28 -0.55 8.29 7.07 1aouF9 TYR 8 HA -0.01 0.04 0.81 -0.75 4.56 4.65 1aouF9 TYR 8 HB2 -0.27 0.17 0.01 -0.04 3.06 2.93 1aouF9 TYR 8 HB3 -2.14 -0.14 -0.00 -0.04 2.98 0.65 1aouF9 TYR 8 HD2 -0.36 -0.10 -0.03 -0.04 7.15 6.62 1aouF9 TYR 8 HE2 0.06 0.13 -0.09 -0.04 6.85 6.90 1aouF9 PHE 9 H -0.16 0.51 0.17 -0.55 8.34 8.31 1aouF9 PHE 9 HA -0.44 0.16 0.79 -0.75 4.62 4.37 1aouF9 PHE 9 HB2 -0.20 0.06 0.13 -0.04 3.15 3.10 1aouF9 PHE 9 HB3 -0.20 0.01 -0.04 -0.04 3.06 2.78 1aouF9 PHE 9 HD2 -0.17 -0.23 -0.51 -0.04 7.28 6.33 1aouF9 PHE 9 HE2 -0.08 0.16 -0.13 -0.04 7.38 7.29 1aouF9 PHE 9 HZ -0.05 0.07 -0.09 -0.04 7.32 7.21 1aouF9 GLY 10 H -0.49 0.12 0.03 -0.55 8.43 7.55 1aouF9 GLY 10 HA2 -0.22 0.03 0.25 -0.51 4.01 3.56 1aouF9 GLY 10 HA3 -0.15 0.23 0.79 -0.51 4.01 4.37 1aouF9 LYS 11 H 0.01 0.28 0.01 -0.55 8.42 8.16 1aouF9 LYS 11 HA 0.04 0.01 1.01 -0.75 4.32 4.63 1aouF9 LYS 11 HB2 0.01 0.03 0.26 -0.04 1.87 2.12 1aouF9 LYS 11 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 1aouF9 LYS 11 HG2 0.08 -0.15 -0.23 -0.04 1.46 1.11 1aouF9 LYS 11 HG3 0.03 0.05 0.06 -0.04 1.46 1.56 1aouF9 LYS 11 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1aouF9 LYS 11 HD3 -0.02 0.03 0.00 -0.04 1.68 1.66 1aouF9 LYS 11 HE2 0.03 0.04 -0.01 -0.04 2.99 3.00 1aouF9 LYS 11 HE3 0.09 -0.05 -0.05 -0.04 2.99 2.94 1aouF9 LEU 12 H 0.05 0.02 -0.11 -0.55 8.37 7.78 1aouF9 LEU 12 HA 0.01 0.20 0.80 -0.75 4.35 4.62 1aouF9 LEU 12 HB2 0.05 -0.01 -0.09 -0.04 1.64 1.55 1aouF9 LEU 12 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1aouF9 LEU 12 HG -0.01 -0.01 0.07 -0.04 1.64 1.64 1aouF9 LEU 12 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 1aouF9 LEU 12 HD23 0.02 0.02 -0.16 -0.04 0.89 0.72 1aouF9 GLY 13 H -0.01 0.02 0.11 -0.55 8.43 8.01 1aouF9 GLY 13 HA2 -0.02 0.36 0.82 -0.51 4.01 4.66 1aouF9 GLY 13 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.84 1aouF9 ARG 14 H -0.07 0.21 0.14 -0.55 8.46 8.19 1aouF9 ARG 14 HA -0.16 0.17 0.56 -0.75 4.34 4.16 1aouF9 ARG 14 HB2 -0.39 0.11 0.01 -0.04 1.90 1.59 1aouF9 ARG 14 HB3 -0.31 0.02 0.01 -0.04 1.80 1.48 1aouF9 ARG 14 HG2 -0.12 0.05 0.03 -0.04 1.67 1.59 1aouF9 ARG 14 HG3 -0.09 -0.23 0.13 -0.04 1.67 1.44 1aouF9 ARG 14 HD2 -0.09 0.03 -0.28 -0.04 3.22 2.84 1aouF9 ARG 14 HD3 -0.11 0.06 -0.06 -0.04 3.22 3.07 1aouF9 LYS 15 H -0.04 0.02 -0.04 -0.55 8.42 7.80 1aouF9 LYS 15 HA -0.02 0.20 0.45 -0.75 4.32 4.21 1aouF9 LYS 15 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 1aouF9 LYS 15 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1aouF9 LYS 15 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.43 1aouF9 LYS 15 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1aouF9 LYS 15 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1aouF9 LYS 15 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1aouF9 LYS 15 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1aouF9 LYS 15 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1aouF9 ASP 16 H -0.01 -0.03 -0.25 -0.55 8.40 7.56 1aouF9 ASP 16 HA 0.01 0.18 0.53 -0.75 4.63 4.61 1aouF9 ASP 16 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 1aouF9 ASP 16 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1aouF9 ALA 17 H -0.02 0.20 -0.26 -0.55 8.40 7.77 1aouF9 ALA 17 HA -0.17 0.02 0.20 -0.75 4.34 3.63 1aouF9 ALA 17 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 1aouF9 GLU 18 H 0.04 0.24 -0.71 -0.55 8.60 7.63 1aouF9 GLU 18 HA 0.01 0.05 0.35 -0.75 4.29 3.95 1aouF9 GLU 18 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1aouF9 GLU 18 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 1aouF9 GLU 18 HG2 0.02 0.01 0.07 -0.04 2.34 2.39 1aouF9 GLU 18 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1aouF9 ARG 19 H 0.01 0.17 -0.33 -0.55 8.46 7.76 1aouF9 ARG 19 HA 0.02 0.07 0.35 -0.75 4.34 4.03 1aouF9 ARG 19 HB2 0.02 0.02 0.31 -0.04 1.90 2.20 1aouF9 ARG 19 HB3 0.03 -0.03 0.05 -0.04 1.80 1.82 1aouF9 ARG 19 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1aouF9 ARG 19 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 1aouF9 ARG 19 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.12 1aouF9 ARG 19 HD3 0.03 0.04 -0.10 -0.04 3.22 3.15 1aouF9 GLN 20 H 0.05 0.26 0.04 -0.55 8.47 8.27 1aouF9 GLN 20 HA 0.11 0.04 0.26 -0.75 4.36 4.01 1aouF9 GLN 20 HB2 0.13 -0.03 -0.04 -0.04 2.15 2.18 1aouF9 GLN 20 HB3 0.29 0.04 -0.15 -0.04 2.02 2.16 1aouF9 GLN 20 HG2 0.13 -0.00 0.01 -0.04 2.40 2.50 1aouF9 GLN 20 HG3 0.32 -0.06 -0.04 -0.04 2.39 2.57 1aouF9 GLN 20 HE21 0.12 -0.00 0.05 -0.04 6.97 7.10 1aouF9 GLN 20 HE22 0.10 0.04 -0.04 -0.04 7.69 7.75 1aouF9 LEU 21 H -0.00 0.32 -0.61 -0.55 8.37 7.53 1aouF9 LEU 21 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 1aouF9 LEU 21 HB2 -0.04 0.28 0.14 -0.04 1.64 1.98 1aouF9 LEU 21 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.50 1aouF9 LEU 21 HG -0.07 -0.06 -0.06 -0.04 1.64 1.40 1aouF9 LEU 21 HD13 -0.20 0.02 -0.08 -0.04 0.93 0.63 1aouF9 LEU 21 HD23 -0.14 -0.03 -0.37 -0.04 0.89 0.31 1aouF9 LEU 22 H 0.03 0.56 -0.10 -0.55 8.37 8.31 1aouF9 LEU 22 HA 0.06 0.02 0.65 -0.75 4.35 4.32 1aouF9 LEU 22 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1aouF9 LEU 22 HB3 0.07 -0.12 0.17 -0.04 1.64 1.72 1aouF9 LEU 22 HG -0.00 0.34 0.10 -0.04 1.64 2.04 1aouF9 LEU 22 HD13 -0.06 -0.07 -0.19 -0.04 0.93 0.57 1aouF9 LEU 22 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1aouF9 SER 23 H 0.09 0.38 -1.00 -0.55 8.46 7.38 1aouF9 SER 23 HA 0.14 0.06 0.54 -0.75 4.49 4.48 1aouF9 SER 23 HB2 0.07 -0.10 -0.00 -0.04 3.95 3.88 1aouF9 SER 23 HB3 0.08 0.00 -0.25 -0.04 3.93 3.73 1aouF9 PHE 24 H 0.24 0.12 -0.79 -0.55 8.34 7.36 1aouF9 PHE 24 HA 0.02 -0.04 0.24 -0.75 4.62 4.09 1aouF9 PHE 24 HB2 0.01 0.17 -0.40 -0.04 3.15 2.89 1aouF9 PHE 24 HB3 0.01 -0.03 0.26 -0.04 3.06 3.26 1aouF9 PHE 24 HD2 0.01 0.05 -0.05 -0.04 7.28 7.25 1aouF9 PHE 24 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 1aouF9 PHE 24 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.24 1aouF9 GLY 25 H 0.06 0.08 0.03 -0.55 8.43 8.06 1aouF9 GLY 25 HA2 0.08 0.19 0.89 -0.51 4.01 4.66 1aouF9 GLY 25 HA3 0.09 0.03 0.23 -0.51 4.01 3.84 1aouF9 ASN 26 H 0.03 0.14 0.24 -0.55 8.53 8.40 1aouF9 ASN 26 HA 0.02 0.14 0.62 -0.75 4.76 4.79 1aouF9 ASN 26 HB2 0.06 -0.03 -0.01 -0.04 2.88 2.86 1aouF9 ASN 26 HB3 0.07 -0.01 0.05 -0.04 2.79 2.87 1aouF9 ASN 26 HD21 0.12 -0.07 -0.05 -0.04 7.03 7.00 1aouF9 ASN 26 HD22 0.12 -0.04 -0.07 -0.04 7.74 7.71 1aouF9 PRO 27 HA -0.05 0.06 0.46 -0.51 4.44 4.40 1aouF9 PRO 27 HB2 -0.02 0.02 0.16 -0.04 2.28 2.40 1aouF9 PRO 27 HB3 -0.07 0.01 0.11 -0.04 2.02 2.02 1aouF9 PRO 27 HG2 0.02 0.11 0.00 -0.04 2.03 2.12 1aouF9 PRO 27 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1aouF9 PRO 27 HD2 0.04 0.10 0.13 -0.04 3.68 3.91 1aouF9 PRO 27 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 1aouF9 ARG 28 H 0.03 0.03 0.15 -0.55 8.46 8.11 1aouF9 ARG 28 HA 0.04 0.27 0.31 -0.75 4.34 4.22 1aouF9 ARG 28 HB2 0.11 0.04 0.26 -0.04 1.90 2.27 1aouF9 ARG 28 HB3 0.16 -0.22 0.23 -0.04 1.80 1.93 1aouF9 ARG 28 HG2 0.06 -0.06 0.10 -0.04 1.67 1.73 1aouF9 ARG 28 HG3 0.09 0.09 -0.25 -0.04 1.67 1.56 1aouF9 ARG 28 HD2 0.12 0.03 0.00 -0.04 3.22 3.32 1aouF9 ARG 28 HD3 0.19 0.04 0.08 -0.04 3.22 3.49 1aouF9 GLY 29 H 0.03 0.47 0.32 -0.55 8.43 8.71 1aouF9 GLY 29 HA2 0.31 0.02 0.34 -0.51 4.01 4.17 1aouF9 GLY 29 HA3 0.17 0.14 0.76 -0.51 4.01 4.57 1aouF9 THR 30 H 0.05 0.20 -0.14 -0.55 8.28 7.84 1aouF9 THR 30 HA 0.26 0.02 0.54 -0.75 4.39 4.45 1aouF9 THR 30 HB 0.01 -0.16 0.02 -0.04 4.32 4.16 1aouF9 THR 30 HG23 0.13 -0.00 -0.04 -0.04 1.22 1.27 1aouF9 PHE 31 H 0.36 0.09 0.03 -0.55 8.34 8.28 1aouF9 PHE 31 HA 0.05 0.28 1.07 -0.75 4.62 5.27 1aouF9 PHE 31 HB2 0.09 -0.39 0.20 -0.04 3.15 3.02 1aouF9 PHE 31 HB3 0.07 0.03 0.11 -0.04 3.06 3.23 1aouF9 PHE 31 HD2 0.07 -0.10 -0.51 -0.04 7.28 6.69 1aouF9 PHE 31 HE2 0.08 -0.23 -0.12 -0.04 7.38 7.06 1aouF9 PHE 31 HZ 0.06 -0.23 -0.15 -0.04 7.32 6.97 1aouF9 LEU 32 H -0.03 0.10 -0.10 -0.55 8.37 7.80 1aouF9 LEU 32 HA 0.06 -0.02 0.33 -0.75 4.35 3.96 1aouF9 LEU 32 HB2 -0.51 0.11 -0.06 -0.04 1.64 1.15 1aouF9 LEU 32 HB3 -0.27 -0.03 -0.06 -0.04 1.64 1.24 1aouF9 LEU 32 HG -0.62 -0.21 -0.03 -0.04 1.64 0.73 1aouF9 LEU 32 HD13 -1.77 -0.01 -0.10 -0.04 0.93 -0.99 1aouF9 LEU 32 HD23 -0.16 -0.05 -0.46 -0.04 0.89 0.18 1aouF9 ILE 33 H 0.01 -0.18 -0.15 -0.55 8.25 7.38 1aouF9 ILE 33 HA 0.15 0.21 0.99 -0.75 4.18 4.78 1aouF9 ILE 33 HB 0.44 -0.14 0.51 -0.04 1.89 2.66 1aouF9 ILE 33 HG12 0.19 0.14 0.41 -0.04 1.49 2.20 1aouF9 ILE 33 HG13 0.44 0.26 0.01 -0.04 1.21 1.89 1aouF9 ILE 33 HG23 0.14 -0.04 0.15 -0.04 0.93 1.13 1aouF9 ILE 33 HD13 0.20 -0.08 0.03 -0.04 0.88 0.99 1aouF9 ARG 34 H 0.29 0.38 0.32 -0.55 8.46 8.90 1aouF9 ARG 34 HA 0.27 0.16 0.53 -0.75 4.34 4.54 1aouF9 ARG 34 HB2 0.06 0.13 0.05 -0.04 1.90 2.10 1aouF9 ARG 34 HB3 -0.00 0.11 0.18 -0.04 1.80 2.05 1aouF9 ARG 34 HG2 0.04 -0.13 -0.84 -0.04 1.67 0.70 1aouF9 ARG 34 HG3 0.09 -0.01 -0.41 -0.04 1.67 1.31 1aouF9 ARG 34 HD2 -0.00 -0.00 -0.91 -0.04 3.22 2.27 1aouF9 ARG 34 HD3 -0.06 -0.09 -0.25 -0.04 3.22 2.78 1aouF9 GLU 35 H 0.14 0.14 0.44 -0.55 8.60 8.77 1aouF9 GLU 35 HA -0.24 0.15 0.67 -0.75 4.29 4.11 1aouF9 GLU 35 HB2 -0.05 -0.18 0.25 -0.04 2.09 2.07 1aouF9 GLU 35 HB3 -0.11 0.07 -0.08 -0.04 1.99 1.84 1aouF9 GLU 35 HG2 -0.66 0.19 0.07 -0.04 2.34 1.90 1aouF9 GLU 35 HG3 -0.36 -0.07 0.08 -0.04 2.34 1.95 1aouF9 SER 36 H -0.01 0.38 -0.20 -0.55 8.46 8.08 1aouF9 SER 36 HA 0.00 0.04 0.50 -0.75 4.49 4.28 1aouF9 SER 36 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 1aouF9 SER 36 HB3 0.00 -0.14 0.04 -0.04 3.93 3.80 1aouF9 GLU 37 H -0.02 0.12 0.14 -0.55 8.60 8.29 1aouF9 GLU 37 HA -0.02 0.27 0.52 -0.75 4.29 4.30 1aouF9 GLU 37 HB2 -0.02 -0.11 0.07 -0.04 2.09 1.99 1aouF9 GLU 37 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1aouF9 GLU 37 HG2 -0.02 0.07 -0.22 -0.04 2.34 2.13 1aouF9 GLU 37 HG3 -0.02 -0.10 -0.04 -0.04 2.34 2.15 1aouF9 THR 38 H -0.02 -0.09 -0.65 -0.55 8.28 6.98 1aouF9 THR 38 HA -0.02 0.13 0.52 -0.75 4.39 4.26 1aouF9 THR 38 HB -0.02 -0.08 0.05 -0.04 4.32 4.23 1aouF9 THR 38 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.07 1aouF9 THR 39 H -0.01 -0.02 -0.12 -0.55 8.28 7.58 1aouF9 THR 39 HA -0.00 0.28 0.81 -0.75 4.39 4.73 1aouF9 THR 39 HB 0.00 0.02 0.01 -0.04 4.32 4.31 1aouF9 THR 39 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1aouF9 LYS 40 H -0.01 0.13 0.10 -0.55 8.42 8.09 1aouF9 LYS 40 HA -0.01 0.08 0.32 -0.75 4.32 3.96 1aouF9 LYS 40 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.81 1aouF9 LYS 40 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1aouF9 LYS 40 HG2 -0.00 0.03 0.10 -0.04 1.46 1.54 1aouF9 LYS 40 HG3 -0.00 -0.07 0.12 -0.04 1.46 1.47 1aouF9 LYS 40 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1aouF9 LYS 40 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1aouF9 LYS 40 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1aouF9 LYS 40 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1aouF9 GLY 41 H -0.02 -0.15 -0.58 -0.55 8.43 7.14 1aouF9 GLY 41 HA2 -0.05 0.21 0.30 -0.51 4.01 3.96 1aouF9 GLY 41 HA3 -0.05 0.07 0.57 -0.51 4.01 4.09 1aouF9 ALA 42 H -0.03 0.13 0.14 -0.55 8.40 8.10 1aouF9 ALA 42 HA -0.03 0.15 0.69 -0.75 4.34 4.39 1aouF9 ALA 42 HB3 0.01 0.03 0.27 -0.04 1.41 1.68 1aouF9 TYR 43 H 0.12 0.54 0.35 -0.55 8.29 8.74 1aouF9 TYR 43 HA 0.09 0.18 1.06 -0.75 4.56 5.13 1aouF9 TYR 43 HB2 0.13 -0.00 -0.00 -0.04 3.06 3.15 1aouF9 TYR 43 HB3 0.13 -0.01 0.14 -0.04 2.98 3.19 1aouF9 TYR 43 HD2 0.22 0.06 -0.15 -0.04 7.15 7.24 1aouF9 TYR 43 HE2 0.20 0.05 0.01 -0.04 6.85 7.07 1aouF9 SER 44 H 0.48 0.10 0.36 -0.55 8.46 8.86 1aouF9 SER 44 HA 0.16 -0.06 0.76 -0.75 4.49 4.60 1aouF9 SER 44 HB2 0.11 0.04 -0.18 -0.04 3.95 3.88 1aouF9 SER 44 HB3 0.16 0.19 -0.11 -0.04 3.93 4.13 1aouF9 LEU 45 H 0.19 0.05 -0.04 -0.55 8.37 8.03 1aouF9 LEU 45 HA 0.17 0.34 1.07 -0.75 4.35 5.18 1aouF9 LEU 45 HB2 0.11 -0.05 -0.06 -0.04 1.64 1.60 1aouF9 LEU 45 HB3 0.26 -0.08 0.22 -0.04 1.64 2.01 1aouF9 LEU 45 HG 0.34 0.09 -0.17 -0.04 1.64 1.86 1aouF9 LEU 45 HD13 0.23 0.05 -0.13 -0.04 0.93 1.03 1aouF9 LEU 45 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.92 1aouF9 SER 46 H 0.10 0.07 -0.08 -0.55 8.46 8.00 1aouF9 SER 46 HA -0.02 0.08 0.57 -0.75 4.49 4.36 1aouF9 SER 46 HB2 -0.09 -0.05 -0.14 -0.04 3.95 3.64 1aouF9 SER 46 HB3 0.05 0.10 -0.03 -0.04 3.93 4.01 1aouF9 ILE 47 H -0.38 0.51 0.11 -0.55 8.25 7.94 1aouF9 ILE 47 HA -0.46 0.25 0.95 -0.75 4.18 4.16 1aouF9 ILE 47 HB -1.62 0.19 -0.01 -0.04 1.89 0.40 1aouF9 ILE 47 HG12 -0.29 -0.17 -0.02 -0.04 1.49 0.97 1aouF9 ILE 47 HG13 -0.31 -0.03 -0.22 -0.04 1.21 0.60 1aouF9 ILE 47 HG23 -0.16 0.00 -0.33 -0.04 0.93 0.40 1aouF9 ILE 47 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1aouF9 ARG 48 H -0.23 0.38 0.12 -0.55 8.46 8.17 1aouF9 ARG 48 HA -0.09 0.21 0.80 -0.75 4.34 4.51 1aouF9 ARG 48 HB2 -0.05 -0.07 0.09 -0.04 1.90 1.84 1aouF9 ARG 48 HB3 -0.02 0.09 0.00 -0.04 1.80 1.83 1aouF9 ARG 48 HG2 -0.02 0.07 0.02 -0.04 1.67 1.70 1aouF9 ARG 48 HG3 -0.00 0.13 -0.12 -0.04 1.67 1.64 1aouF9 ARG 48 HD2 0.04 -0.14 -0.38 -0.04 3.22 2.69 1aouF9 ARG 48 HD3 0.05 -0.09 -0.06 -0.04 3.22 3.08 1aouF9 ASP 49 H -0.00 0.57 0.13 -0.55 8.40 8.55 1aouF9 ASP 49 HA 0.07 -0.00 0.82 -0.75 4.63 4.76 1aouF9 ASP 49 HB2 -0.05 0.05 -0.28 -0.04 2.71 2.39 1aouF9 ASP 49 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 1aouF9 TRP 50 H 0.29 0.12 0.17 -0.55 7.97 8.00 1aouF9 TRP 50 HA 0.05 0.30 0.92 -0.75 4.62 5.14 1aouF9 TRP 50 HB2 -0.00 -0.04 0.02 -0.04 3.23 3.17 1aouF9 TRP 50 HB3 -0.01 -0.03 0.08 -0.04 3.23 3.24 1aouF9 TRP 50 HD1 0.02 -0.08 -0.14 -0.04 7.22 6.97 1aouF9 TRP 50 HE1 0.02 -0.01 0.05 -0.04 10.20 10.21 1aouF9 TRP 50 HE3 0.00 -0.01 -0.54 -0.04 7.59 7.00 1aouF9 TRP 50 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 1aouF9 TRP 50 HZ3 0.00 0.02 -0.14 -0.04 7.13 6.97 1aouF9 TRP 50 HH2 0.01 0.01 -0.12 -0.04 7.19 7.04 1aouF9 ASP 51 H -1.52 0.55 0.21 -0.55 8.40 7.09 1aouF9 ASP 51 HA -0.70 0.23 0.84 -0.75 4.63 4.25 1aouF9 ASP 51 HB2 -0.48 0.09 -0.05 -0.04 2.71 2.23 1aouF9 ASP 51 HB3 -0.52 -0.11 -0.04 -0.04 2.70 2.00 1aouF9 ASP 52 H -0.51 0.23 0.09 -0.55 8.40 7.65 1aouF9 ASP 52 HA -0.04 0.14 0.59 -0.75 4.63 4.56 1aouF9 ASP 52 HB2 0.23 0.05 0.19 -0.04 2.71 3.13 1aouF9 ASP 52 HB3 0.42 0.01 0.12 -0.04 2.70 3.21 1aouF9 MET 53 H -0.53 0.09 -0.50 -0.55 8.47 6.98 1aouF9 MET 53 HA -0.08 0.15 0.55 -0.75 4.52 4.39 1aouF9 MET 53 HB2 -0.10 0.03 0.05 -0.04 2.15 2.09 1aouF9 MET 53 HB3 -0.13 0.08 -0.30 -0.04 2.03 1.64 1aouF9 MET 53 HG2 -0.30 -0.24 -0.07 -0.04 2.63 1.98 1aouF9 MET 53 HG3 -0.17 0.06 -0.23 -0.04 2.56 2.18 1aouF9 MET 53 HE3 -0.21 -0.04 -0.19 -0.04 2.10 1.62 1aouF9 LYS 54 H -0.39 -0.07 0.13 -0.55 8.42 7.53 1aouF9 LYS 54 HA -0.05 0.25 0.95 -0.75 4.32 4.72 1aouF9 LYS 54 HB2 0.08 0.07 0.08 -0.04 1.87 2.06 1aouF9 LYS 54 HB3 -0.11 0.02 -0.01 -0.04 1.79 1.64 1aouF9 LYS 54 HG2 -0.29 -0.05 -0.09 -0.04 1.46 1.00 1aouF9 LYS 54 HG3 -0.37 -0.04 0.07 -0.04 1.46 1.09 1aouF9 LYS 54 HD2 -0.62 0.12 -0.12 -0.04 1.69 1.03 1aouF9 LYS 54 HD3 -1.03 0.01 -0.05 -0.04 1.68 0.56 1aouF9 LYS 54 HE2 -0.33 -0.06 -0.07 -0.04 2.99 2.49 1aouF9 LYS 54 HE3 -0.45 0.00 -0.07 -0.04 2.99 2.43 1aouF9 GLY 55 H -0.48 -0.04 0.24 -0.55 8.43 7.60 1aouF9 GLY 55 HA2 0.23 0.01 0.41 -0.51 4.01 4.15 1aouF9 GLY 55 HA3 0.11 0.20 0.75 -0.51 4.01 4.56 1aouF9 ASP 56 H 0.36 0.10 0.22 -0.55 8.40 8.53 1aouF9 ASP 56 HA 0.35 -0.09 0.49 -0.75 4.63 4.63 1aouF9 ASP 56 HB2 0.12 0.08 0.06 -0.04 2.71 2.93 1aouF9 ASP 56 HB3 0.26 -0.03 0.13 -0.04 2.70 3.01 1aouF9 HIS 57 H 0.12 0.11 0.08 -0.55 8.41 8.18 1aouF9 HIS 57 HA -0.01 0.12 0.57 -0.75 4.63 4.55 1aouF9 HIS 57 HB2 -0.08 0.16 -0.05 -0.04 3.26 3.25 1aouF9 HIS 57 HB3 -0.07 -0.14 0.11 -0.04 3.20 3.06 1aouF9 HIS 57 HD2 -0.04 -0.06 0.06 -0.04 6.97 6.89 1aouF9 HIS 57 HE1 -0.07 0.03 0.02 -0.04 7.75 7.69 1aouF9 VAL 58 H 0.10 0.18 0.12 -0.55 8.24 8.10 1aouF9 VAL 58 HA -0.14 0.31 0.87 -0.75 4.13 4.41 1aouF9 VAL 58 HB -0.04 -0.07 -0.11 -0.04 2.12 1.85 1aouF9 VAL 58 HG13 -0.19 -0.01 -0.24 -0.04 0.97 0.50 1aouF9 VAL 58 HG23 -0.08 0.07 -0.06 -0.04 0.95 0.85 1aouF9 LYS 59 H -0.27 0.45 0.26 -0.55 8.42 8.30 1aouF9 LYS 59 HA -0.21 0.16 0.76 -0.75 4.32 4.27 1aouF9 LYS 59 HB2 -0.16 0.04 0.11 -0.04 1.87 1.82 1aouF9 LYS 59 HB3 -0.17 -0.03 0.15 -0.04 1.79 1.70 1aouF9 LYS 59 HG2 -0.08 0.01 -0.03 -0.04 1.46 1.32 1aouF9 LYS 59 HG3 -0.07 0.02 0.01 -0.04 1.46 1.38 1aouF9 LYS 59 HD2 -0.11 0.03 0.07 -0.04 1.69 1.64 1aouF9 LYS 59 HD3 -0.08 -0.10 0.18 -0.04 1.68 1.64 1aouF9 LYS 59 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 1aouF9 LYS 59 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1aouF9 HIS 60 H -0.14 0.24 0.19 -0.55 8.41 8.16 1aouF9 HIS 60 HA 0.01 0.19 0.51 -0.75 4.63 4.59 1aouF9 HIS 60 HB2 -0.05 -0.02 -0.13 -0.04 3.26 3.03 1aouF9 HIS 60 HB3 0.00 -0.11 -0.13 -0.04 3.20 2.92 1aouF9 HIS 60 HD2 -0.04 -0.03 -0.17 -0.04 6.97 6.68 1aouF9 HIS 60 HE1 -0.05 -0.07 -0.15 -0.04 7.75 7.44 1aouF9 TYR 61 H 0.23 0.19 -0.15 -0.55 8.29 8.02 1aouF9 TYR 61 HA 0.10 0.18 0.94 -0.75 4.56 5.02 1aouF9 TYR 61 HB2 0.13 0.18 0.14 -0.04 3.06 3.46 1aouF9 TYR 61 HB3 0.09 -0.01 0.03 -0.04 2.98 3.05 1aouF9 TYR 61 HD2 0.14 0.09 -0.10 -0.04 7.15 7.24 1aouF9 TYR 61 HE2 0.14 -0.02 -0.02 -0.04 6.85 6.90 1aouF9 LYS 62 H 0.08 0.19 0.02 -0.55 8.42 8.16 1aouF9 LYS 62 HA 0.10 -0.03 0.50 -0.75 4.32 4.14 1aouF9 LYS 62 HB2 0.05 -0.04 0.13 -0.04 1.87 1.96 1aouF9 LYS 62 HB3 0.07 0.04 0.17 -0.04 1.79 2.03 1aouF9 LYS 62 HG2 0.05 0.19 -0.07 -0.04 1.46 1.59 1aouF9 LYS 62 HG3 0.03 -0.09 0.02 -0.04 1.46 1.39 1aouF9 LYS 62 HD2 0.06 0.06 -0.16 -0.04 1.69 1.60 1aouF9 LYS 62 HD3 0.02 -0.01 -0.20 -0.04 1.68 1.45 1aouF9 LYS 62 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1aouF9 LYS 62 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.93 1aouF9 ILE 63 H 0.13 0.25 -0.02 -0.55 8.25 8.06 1aouF9 ILE 63 HA 0.01 0.16 0.59 -0.75 4.18 4.19 1aouF9 ILE 63 HB 0.22 -0.20 -0.31 -0.04 1.89 1.56 1aouF9 ILE 63 HG12 -0.00 -0.00 -0.16 -0.04 1.49 1.28 1aouF9 ILE 63 HG13 0.09 0.13 -0.24 -0.04 1.21 1.15 1aouF9 ILE 63 HG23 0.19 -0.03 -0.27 -0.04 0.93 0.77 1aouF9 ILE 63 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.75 1aouF9 ARG 64 H -0.35 0.58 0.14 -0.55 8.46 8.28 1aouF9 ARG 64 HA -0.15 0.02 0.91 -0.75 4.34 4.36 1aouF9 ARG 64 HB2 -0.30 0.08 -0.06 -0.04 1.90 1.59 1aouF9 ARG 64 HB3 -0.60 0.01 -0.03 -0.04 1.80 1.14 1aouF9 ARG 64 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.59 1aouF9 ARG 64 HG3 -0.03 0.01 0.03 -0.04 1.67 1.63 1aouF9 ARG 64 HD2 -0.03 -0.08 0.25 -0.04 3.22 3.32 1aouF9 ARG 64 HD3 -0.03 0.09 -0.43 -0.04 3.22 2.81 1aouF9 LYS 65 H -0.19 0.13 0.14 -0.55 8.42 7.94 1aouF9 LYS 65 HA -0.27 0.30 1.04 -0.75 4.32 4.64 1aouF9 LYS 65 HB2 -1.50 0.21 -0.02 -0.04 1.87 0.53 1aouF9 LYS 65 HB3 -1.06 -0.18 -0.05 -0.04 1.79 0.46 1aouF9 LYS 65 HG2 -0.33 0.31 -0.40 -0.04 1.46 1.00 1aouF9 LYS 65 HG3 -0.67 -0.06 -0.06 -0.04 1.46 0.63 1aouF9 LYS 65 HD2 -0.14 -0.07 0.15 -0.04 1.69 1.59 1aouF9 LYS 65 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.58 1aouF9 LYS 65 HE2 0.25 -0.00 -0.05 -0.04 2.99 3.14 1aouF9 LYS 65 HE3 -0.04 -0.15 -0.03 -0.04 2.99 2.73 1aouF9 LEU 66 H -0.01 0.45 -0.08 -0.55 8.37 8.18 1aouF9 LEU 66 HA 0.05 0.11 0.42 -0.75 4.35 4.18 1aouF9 LEU 66 HB2 0.02 -0.07 -0.28 -0.04 1.64 1.26 1aouF9 LEU 66 HB3 0.02 -0.14 0.05 -0.04 1.64 1.53 1aouF9 LEU 66 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1aouF9 LEU 66 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 1aouF9 LEU 66 HD23 0.21 -0.01 0.05 -0.04 0.89 1.11 1aouF9 ASP 67 H 0.00 0.18 0.14 -0.55 8.40 8.17 1aouF9 ASP 67 HA -0.02 0.17 0.45 -0.75 4.63 4.48 1aouF9 ASP 67 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1aouF9 ASP 67 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 1aouF9 ASN 68 H -0.00 -0.06 -0.43 -0.55 8.53 7.49 1aouF9 ASN 68 HA 0.01 0.21 0.64 -0.75 4.76 4.87 1aouF9 ASN 68 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.74 1aouF9 ASN 68 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 1aouF9 ASN 68 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 1aouF9 ASN 68 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1aouF9 GLY 69 H -0.03 0.17 -0.74 -0.55 8.43 7.28 1aouF9 GLY 69 HA2 -0.04 0.06 0.23 -0.51 4.01 3.74 1aouF9 GLY 69 HA3 0.06 0.21 0.91 -0.51 4.01 4.67 1aouF9 GLY 70 H 0.05 0.19 -0.03 -0.55 8.43 8.10 1aouF9 GLY 70 HA2 0.10 0.25 0.41 -0.51 4.01 4.26 1aouF9 GLY 70 HA3 0.08 -0.05 0.34 -0.51 4.01 3.87 1aouF9 TYR 71 H 0.32 0.25 -0.34 -0.55 8.29 7.97 1aouF9 TYR 71 HA 0.05 0.08 0.51 -0.75 4.56 4.45 1aouF9 TYR 71 HB2 0.10 -0.10 -0.20 -0.04 3.06 2.81 1aouF9 TYR 71 HB3 -0.01 0.01 -0.20 -0.04 2.98 2.74 1aouF9 TYR 71 HD2 0.02 0.03 -0.40 -0.04 7.15 6.76 1aouF9 TYR 71 HE2 0.14 0.05 -0.04 -0.04 6.85 6.96 1aouF9 TYR 72 H -0.18 0.47 0.22 -0.55 8.29 8.24 1aouF9 TYR 72 HA 0.19 0.10 0.85 -0.75 4.56 4.94 1aouF9 TYR 72 HB2 0.12 0.41 0.04 -0.04 3.06 3.58 1aouF9 TYR 72 HB3 0.11 -0.17 -0.26 -0.04 2.98 2.61 1aouF9 TYR 72 HD2 0.05 0.06 -0.50 -0.04 7.15 6.72 1aouF9 TYR 72 HE2 0.02 -0.09 -0.22 -0.04 6.85 6.52 1aouF9 ILE 73 H 0.13 0.20 0.17 -0.55 8.25 8.19 1aouF9 ILE 73 HA 0.03 0.10 0.67 -0.75 4.18 4.22 1aouF9 ILE 73 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 1aouF9 ILE 73 HG12 0.06 0.10 -0.22 -0.04 1.49 1.39 1aouF9 ILE 73 HG13 -0.11 -0.11 -0.09 -0.04 1.21 0.86 1aouF9 ILE 73 HG23 0.21 0.00 -0.22 -0.04 0.93 0.87 1aouF9 ILE 73 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 1aouF9 THR 74 H 0.30 0.11 0.03 -0.55 8.28 8.17 1aouF9 THR 74 HA 0.28 0.22 0.85 -0.75 4.39 4.99 1aouF9 THR 74 HB 0.19 0.09 0.01 -0.04 4.32 4.58 1aouF9 THR 74 HG23 0.16 0.03 -0.05 -0.04 1.22 1.32 1aouF9 THR 75 H 0.13 0.21 0.08 -0.55 8.28 8.15 1aouF9 THR 75 HA -0.63 0.14 0.31 -0.75 4.39 3.45 1aouF9 THR 75 HB -0.24 0.02 0.10 -0.04 4.32 4.16 1aouF9 THR 75 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.13 1aouF9 ARG 76 H 0.05 -0.03 -0.80 -0.55 8.46 7.13 1aouF9 ARG 76 HA -0.03 0.12 0.54 -0.75 4.34 4.21 1aouF9 ARG 76 HB2 0.02 -0.05 0.02 -0.04 1.90 1.85 1aouF9 ARG 76 HB3 0.04 0.04 -0.03 -0.04 1.80 1.82 1aouF9 ARG 76 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 1aouF9 ARG 76 HG3 -0.01 0.02 0.18 -0.04 1.67 1.82 1aouF9 ARG 76 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1aouF9 ARG 76 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1aouF9 ALA 77 H 0.07 0.40 -0.28 -0.55 8.40 8.05 1aouF9 ALA 77 HA -0.06 0.08 0.61 -0.75 4.34 4.21 1aouF9 ALA 77 HB3 0.13 0.01 -0.03 -0.04 1.41 1.47 1aouF9 GLN 78 H -0.16 0.15 0.11 -0.55 8.47 8.03 1aouF9 GLN 78 HA 0.39 0.41 0.81 -0.75 4.36 5.21 1aouF9 GLN 78 HB2 0.13 -0.21 -0.12 -0.04 2.15 1.90 1aouF9 GLN 78 HB3 0.20 0.13 -0.25 -0.04 2.02 2.06 1aouF9 GLN 78 HG2 -0.10 -0.07 -0.02 -0.04 2.40 2.17 1aouF9 GLN 78 HG3 -0.07 -0.03 -0.09 -0.04 2.39 2.15 1aouF9 GLN 78 HE21 -0.29 0.00 -0.26 -0.04 6.97 6.38 1aouF9 GLN 78 HE22 -0.36 -0.02 -0.07 -0.04 7.69 7.20 1aouF9 PHE 79 H 0.34 0.19 0.03 -0.55 8.34 8.35 1aouF9 PHE 79 HA 0.03 0.22 0.69 -0.75 4.62 4.79 1aouF9 PHE 79 HB2 0.08 0.07 0.01 -0.04 3.15 3.27 1aouF9 PHE 79 HB3 0.04 -0.29 0.13 -0.04 3.06 2.90 1aouF9 PHE 79 HD2 0.06 0.01 -0.31 -0.04 7.28 7.00 1aouF9 PHE 79 HE2 -0.15 0.00 -0.11 -0.04 7.38 7.08 1aouF9 PHE 79 HZ -1.02 0.01 -0.07 -0.04 7.32 6.20 1aouF9 GLU 80 H 0.27 0.13 0.16 -0.55 8.60 8.61 1aouF9 GLU 80 HA 0.15 0.17 0.85 -0.75 4.29 4.70 1aouF9 GLU 80 HB2 0.10 0.07 0.08 -0.04 2.09 2.29 1aouF9 GLU 80 HB3 0.08 0.06 0.07 -0.04 1.99 2.16 1aouF9 GLU 80 HG2 0.14 -0.29 0.21 -0.04 2.34 2.35 1aouF9 GLU 80 HG3 0.08 0.04 -0.01 -0.04 2.34 2.41 1aouF9 THR 81 H 0.15 0.03 0.12 -0.55 8.28 8.03 1aouF9 THR 81 HA 0.07 0.32 0.69 -0.75 4.39 4.72 1aouF9 THR 81 HB 0.02 0.24 0.06 -0.04 4.32 4.61 1aouF9 THR 81 HG23 0.03 -0.06 -0.08 -0.04 1.22 1.06 1aouF9 LEU 82 H -0.54 0.26 0.16 -0.55 8.37 7.71 1aouF9 LEU 82 HA -0.59 0.17 0.52 -0.75 4.35 3.70 1aouF9 LEU 82 HB2 -0.42 0.02 0.16 -0.04 1.64 1.36 1aouF9 LEU 82 HB3 -0.18 0.03 -0.02 -0.04 1.64 1.43 1aouF9 LEU 82 HG -1.34 -0.00 -0.05 -0.04 1.64 0.21 1aouF9 LEU 82 HD13 -0.51 0.02 -0.00 -0.04 0.93 0.40 1aouF9 LEU 82 HD23 -0.31 0.01 -0.01 -0.04 0.89 0.53 1aouF9 GLN 83 H -0.16 0.10 0.00 -0.55 8.47 7.87 1aouF9 GLN 83 HA -0.07 0.14 0.43 -0.75 4.36 4.11 1aouF9 GLN 83 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1aouF9 GLN 83 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.97 1aouF9 GLN 83 HG2 0.03 0.02 -0.12 -0.04 2.40 2.29 1aouF9 GLN 83 HG3 0.15 -0.03 -0.00 -0.04 2.39 2.47 1aouF9 GLN 83 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1aouF9 GLN 83 HE22 0.04 0.11 0.03 -0.04 7.69 7.82 1aouF9 GLN 84 H -0.10 -0.02 -0.31 -0.55 8.47 7.49 1aouF9 GLN 84 HA -0.03 0.18 0.39 -0.75 4.36 4.13 1aouF9 GLN 84 HB2 0.03 -0.22 0.13 -0.04 2.15 2.06 1aouF9 GLN 84 HB3 0.13 0.06 0.03 -0.04 2.02 2.20 1aouF9 GLN 84 HG2 0.06 0.01 0.02 -0.04 2.40 2.45 1aouF9 GLN 84 HG3 0.06 0.11 0.04 -0.04 2.39 2.55 1aouF9 GLN 84 HE21 0.03 0.05 -0.02 -0.04 6.97 6.98 1aouF9 GLN 84 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 1aouF9 LEU 85 H -0.28 0.23 -0.46 -0.55 8.37 7.32 1aouF9 LEU 85 HA -0.97 0.09 0.57 -0.75 4.35 3.28 1aouF9 LEU 85 HB2 -0.73 0.06 -0.00 -0.04 1.64 0.92 1aouF9 LEU 85 HB3 -0.29 0.08 0.09 -0.04 1.64 1.48 1aouF9 LEU 85 HG -0.68 0.13 -0.08 -0.04 1.64 0.97 1aouF9 LEU 85 HD13 -0.97 -0.00 -0.18 -0.04 0.93 -0.27 1aouF9 LEU 85 HD23 -0.35 -0.00 0.00 -0.04 0.89 0.50 1aouF9 VAL 86 H -0.60 0.40 -0.19 -0.55 8.24 7.30 1aouF9 VAL 86 HA -0.75 0.06 0.37 -0.75 4.13 3.06 1aouF9 VAL 86 HB -1.84 -0.01 0.10 -0.04 2.12 0.33 1aouF9 VAL 86 HG13 -2.60 -0.07 0.05 -0.04 0.97 -1.68 1aouF9 VAL 86 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.63 1aouF9 GLN 87 H -0.28 0.13 -0.90 -0.55 8.47 6.87 1aouF9 GLN 87 HA -0.11 0.10 0.47 -0.75 4.36 4.06 1aouF9 GLN 87 HB2 -0.07 0.04 0.09 -0.04 2.15 2.17 1aouF9 GLN 87 HB3 -0.05 0.23 0.16 -0.04 2.02 2.32 1aouF9 GLN 87 HG2 -0.02 -0.00 -0.16 -0.04 2.40 2.18 1aouF9 GLN 87 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 1aouF9 GLN 87 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1aouF9 GLN 87 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1aouF9 HIS 88 H -0.13 0.30 -0.01 -0.55 8.41 8.03 1aouF9 HIS 88 HA -0.06 0.07 0.47 -0.75 4.63 4.35 1aouF9 HIS 88 HB2 -0.16 0.02 0.16 -0.04 3.26 3.25 1aouF9 HIS 88 HB3 -0.48 0.03 0.07 -0.04 3.20 2.78 1aouF9 HIS 88 HD2 0.23 -0.01 0.02 -0.04 6.97 7.16 1aouF9 HIS 88 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1aouF9 TYR 89 H 0.10 0.59 -0.11 -0.55 8.29 8.32 1aouF9 TYR 89 HA -0.16 0.17 0.44 -0.75 4.56 4.25 1aouF9 TYR 89 HB2 -0.37 0.02 0.03 -0.04 3.06 2.70 1aouF9 TYR 89 HB3 -0.30 -0.07 0.06 -0.04 2.98 2.64 1aouF9 TYR 89 HD2 -0.37 0.12 0.09 -0.04 7.15 6.95 1aouF9 TYR 89 HE2 -0.40 -0.06 -0.02 -0.04 6.85 6.33 1aouF9 SER 90 H -0.12 0.06 -0.81 -0.55 8.46 7.04 1aouF9 SER 90 HA -0.11 0.03 0.38 -0.75 4.49 4.04 1aouF9 SER 90 HB2 -0.11 0.05 0.31 -0.04 3.95 4.16 1aouF9 SER 90 HB3 -0.07 -0.06 -0.01 -0.04 3.93 3.75 1aouF9 GLU 91 H -0.15 0.23 -0.28 -0.55 8.60 7.85 1aouF9 GLU 91 HA -0.08 0.18 0.78 -0.75 4.29 4.41 1aouF9 GLU 91 HB2 -0.16 0.01 0.02 -0.04 2.09 1.92 1aouF9 GLU 91 HB3 -0.09 -0.06 0.10 -0.04 1.99 1.90 1aouF9 GLU 91 HG2 -0.07 0.02 -0.26 -0.04 2.34 1.99 1aouF9 GLU 91 HG3 -0.09 0.05 0.01 -0.04 2.34 2.27 1aouF9 ARG 92 H -0.19 0.18 -0.28 -0.55 8.46 7.61 1aouF9 ARG 92 HA -0.14 0.14 0.85 -0.75 4.34 4.43 1aouF9 ARG 92 HB2 -0.30 0.08 -0.08 -0.04 1.90 1.55 1aouF9 ARG 92 HB3 -0.17 -0.17 0.06 -0.04 1.80 1.47 1aouF9 ARG 92 HG2 -0.25 -0.13 -0.73 -0.04 1.67 0.52 1aouF9 ARG 92 HG3 -0.47 -0.02 -0.06 -0.04 1.67 1.08 1aouF9 ARG 92 HD2 -0.12 -0.08 0.02 -0.04 3.22 3.00 1aouF9 ARG 92 HD3 -0.13 0.10 -0.08 -0.04 3.22 3.06 1aouF9 ALA 93 H -0.13 0.08 0.13 -0.55 8.40 7.93 1aouF9 ALA 93 HA -0.15 0.20 0.82 -0.75 4.34 4.45 1aouF9 ALA 93 HB3 -0.08 -0.03 0.06 -0.04 1.41 1.31 1aouF9 ALA 94 H -0.13 0.11 0.10 -0.55 8.40 7.93 1aouF9 ALA 94 HA -0.15 0.07 0.26 -0.75 4.34 3.76 1aouF9 ALA 94 HB3 -0.40 0.01 0.08 -0.04 1.41 1.06 1aouF9 GLY 95 H -0.05 -0.00 -0.15 -0.55 8.43 7.67 1aouF9 GLY 95 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1aouF9 GLY 95 HA3 0.02 0.22 0.85 -0.51 4.01 4.59 1aouF9 LEU 96 H -0.05 -0.02 -0.32 -0.55 8.37 7.43 1aouF9 LEU 96 HA 0.08 0.16 0.42 -0.75 4.35 4.25 1aouF9 LEU 96 HB2 -1.14 -0.04 0.12 -0.04 1.64 0.53 1aouF9 LEU 96 HB3 -0.48 0.04 -0.02 -0.04 1.64 1.14 1aouF9 LEU 96 HG -0.02 -0.26 -0.14 -0.04 1.64 1.18 1aouF9 LEU 96 HD13 -0.27 0.07 -0.04 -0.04 0.93 0.65 1aouF9 LEU 96 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 1aouF9 SER 97 H 0.31 0.12 0.06 -0.55 8.46 8.41 1aouF9 SER 97 HA 0.18 0.14 0.51 -0.75 4.49 4.57 1aouF9 SER 97 HB2 0.26 0.05 -0.08 -0.04 3.95 4.13 1aouF9 SER 97 HB3 0.24 -0.01 0.04 -0.04 3.93 4.17 1aouF9 SER 98 H 0.29 0.08 -0.15 -0.55 8.46 8.14 1aouF9 SER 98 HA 0.03 0.04 0.36 -0.75 4.49 4.17 1aouF9 SER 98 HB2 0.56 0.07 0.08 -0.04 3.95 4.61 1aouF9 SER 98 HB3 0.16 0.01 0.09 -0.04 3.93 4.14 1aouF9 ARG 99 H -0.18 -0.10 -0.02 -0.55 8.46 7.61 1aouF9 ARG 99 HA -0.19 0.07 0.49 -0.75 4.34 3.96 1aouF9 ARG 99 HB2 -0.19 0.44 0.23 -0.04 1.90 2.34 1aouF9 ARG 99 HB3 -0.17 -0.23 -0.27 -0.04 1.80 1.09 1aouF9 ARG 99 HG2 -0.22 -0.21 -0.88 -0.04 1.67 0.33 1aouF9 ARG 99 HG3 -0.33 0.35 0.01 -0.04 1.67 1.66 1aouF9 ARG 99 HD2 -0.08 0.08 -0.07 -0.04 3.22 3.11 1aouF9 ARG 99 HD3 -0.11 0.09 -0.23 -0.04 3.22 2.93 1aouF9 LEU 100 H -0.32 0.27 0.07 -0.55 8.37 7.85 1aouF9 LEU 100 HA -0.54 0.16 0.85 -0.75 4.35 4.06 1aouF9 LEU 100 HB2 -0.08 -0.17 0.20 -0.04 1.64 1.55 1aouF9 LEU 100 HB3 -0.24 -0.04 0.04 -0.04 1.64 1.36 1aouF9 LEU 100 HG -0.18 -0.03 -0.14 -0.04 1.64 1.25 1aouF9 LEU 100 HD13 -0.12 0.11 -0.27 -0.04 0.93 0.60 1aouF9 LEU 100 HD23 -0.46 -0.04 -0.00 -0.04 0.89 0.34 1aouF9 VAL 101 H 0.27 0.07 0.17 -0.55 8.24 8.20 1aouF9 VAL 101 HA 0.32 -0.07 0.50 -0.75 4.13 4.13 1aouF9 VAL 101 HB 0.23 0.14 -0.04 -0.04 2.12 2.41 1aouF9 VAL 101 HG13 0.30 0.00 -0.25 -0.04 0.97 0.99 1aouF9 VAL 101 HG23 0.41 -0.05 0.07 -0.04 0.95 1.34 1aouF9 VAL 102 H 0.19 0.35 0.32 -0.55 8.24 8.55 1aouF9 VAL 102 HA 0.03 0.06 0.51 -0.75 4.13 3.97 1aouF9 VAL 102 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 1aouF9 VAL 102 HG13 0.02 -0.03 0.02 -0.04 0.97 0.93 1aouF9 VAL 102 HG23 0.10 0.08 0.17 -0.04 0.95 1.26 1aouF9 PRO 103 HA 0.06 0.11 0.41 -0.51 4.44 4.51 1aouF9 PRO 103 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 1aouF9 PRO 103 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 1aouF9 PRO 103 HG2 0.11 -0.02 -0.15 -0.04 2.03 1.92 1aouF9 PRO 103 HG3 0.08 0.10 -0.08 -0.04 2.03 2.09 1aouF9 PRO 103 HD2 0.15 -0.08 -0.08 -0.04 3.68 3.63 1aouF9 PRO 103 HD3 0.12 0.16 0.07 -0.04 3.65 3.95 1aouF9 SER 104 H 0.06 0.20 0.01 -0.55 8.46 8.19 1aouF9 SER 104 HA 0.17 0.11 0.79 -0.75 4.49 4.81 1aouF9 SER 104 HB2 0.06 0.10 -0.17 -0.04 3.95 3.90 1aouF9 SER 104 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1aouF9 HIS 105 H 0.34 0.14 0.02 -0.55 8.41 8.36 1aouF9 HIS 105 HA 0.03 0.10 0.33 -0.75 4.63 4.33 1aouF9 HIS 105 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 1aouF9 HIS 105 HB3 0.04 -0.00 0.09 -0.04 3.20 3.29 1aouF9 HIS 105 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.80 1aouF9 HIS 105 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 1aouF9 LYS 106 H -0.44 -0.16 -0.83 -0.55 8.42 6.43 1aouF9 LYS 106 HA -0.47 0.03 0.10 -0.75 4.32 3.22 1aouF9 LYS 106 HB2 -0.25 -0.04 -0.00 -0.04 1.87 1.54 1aouF9 LYS 106 HB3 -0.12 0.04 -0.03 -0.04 1.79 1.64 1aouF9 LYS 106 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 1aouF9 LYS 106 HG3 -0.12 0.02 0.04 -0.04 1.46 1.35 1aouF9 LYS 106 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1aouF9 LYS 106 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1aouF9 LYS 106 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1aouF9 LYS 106 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93