============================================================================= 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. HIS 10 0.900 10.508 7.601 -6.826 -99.200 -91.000 TYR 11 0.840 14.164 1.818 -2.137 -99.200 -91.000 TRP 16 1.040 -3.937 3.306 -6.535 -99.200 -91.000 TRP6 16 1.020 -5.697 3.079 -4.997 -99.200 -91.000 TYR 22 0.840 -14.323 -6.141 -11.902 -99.200 -91.000 TRP 24 1.040 -7.200 -2.425 -8.530 -99.200 -91.000 TRP6 24 1.020 -5.317 -2.658 -9.914 -99.200 -91.000 TRP 25 1.040 -5.027 -1.189 1.444 -99.200 -91.000 TRP6 25 1.020 -7.146 -1.477 2.413 -99.200 -91.000 HIS 44 0.900 9.560 -11.759 -1.374 -99.200 -91.000 PHE 49 1.000 8.863 -1.930 -5.775 -99.200 -91.000 PHE 52 1.000 3.080 1.246 6.477 -99.200 -91.000 PHE 53 1.000 0.563 -4.084 0.663 -99.200 -91.000 PHE 54 1.000 -0.107 4.296 2.178 -99.200 -91.000 HIS 57 0.900 -1.341 1.266 9.847 -99.200 -91.000 TYR 59 0.840 7.088 -1.797 7.044 -99.200 -91.000 TYR 60 0.840 2.544 -7.709 3.483 -99.200 -91.000 TRP 61 1.040 10.893 -7.649 1.000 -99.200 -91.000 TRP6 61 1.020 12.666 -6.331 0.205 -99.200 -91.000 HIS 63 0.900 5.361 -9.281 -9.142 -99.200 -91.000 PHE 68 1.000 -2.175 0.695 -13.067 -99.200 -91.000 TYR 70 0.840 -2.978 8.703 -4.552 -99.200 -91.000 PHE 77 1.000 -9.366 13.037 -2.471 -99.200 -91.000 PHE 88 1.000 -10.722 1.614 -0.429 -99.200 -91.000 PHE 99 1.000 0.397 12.483 -4.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA9 GLY 1 HA2 -0.02 -0.07 0.18 -0.51 4.01 3.60 2daqA9 GLY 1 HA3 -0.02 -0.00 0.10 -0.51 4.01 3.58 2daqA9 SER 2 H -0.01 0.10 0.07 -0.55 8.46 8.07 2daqA9 SER 2 HA -0.00 0.15 0.77 -0.75 4.49 4.66 2daqA9 SER 2 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 2daqA9 SER 2 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2daqA9 SER 3 H 0.00 0.11 0.14 -0.55 8.46 8.17 2daqA9 SER 3 HA 0.00 0.06 0.32 -0.75 4.49 4.12 2daqA9 SER 3 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 2daqA9 SER 3 HB3 0.01 0.13 0.02 -0.04 3.93 4.05 2daqA9 GLY 4 H 0.02 -0.05 -0.19 -0.55 8.43 7.66 2daqA9 GLY 4 HA2 0.02 -0.03 0.29 -0.51 4.01 3.79 2daqA9 GLY 4 HA3 0.01 0.24 0.74 -0.51 4.01 4.49 2daqA9 SER 5 H 0.04 0.33 0.15 -0.55 8.46 8.43 2daqA9 SER 5 HA 0.03 0.07 0.63 -0.75 4.49 4.46 2daqA9 SER 5 HB2 0.04 -0.02 -0.28 -0.04 3.95 3.65 2daqA9 SER 5 HB3 0.06 0.02 -0.01 -0.04 3.93 3.96 2daqA9 SER 6 H 0.03 0.05 0.06 -0.55 8.46 8.06 2daqA9 SER 6 HA 0.04 -0.08 0.37 -0.75 4.49 4.06 2daqA9 SER 6 HB2 0.06 -0.10 -0.27 -0.04 3.95 3.60 2daqA9 SER 6 HB3 0.04 0.24 0.14 -0.04 3.93 4.31 2daqA9 GLY 7 H 0.03 0.00 0.01 -0.55 8.43 7.92 2daqA9 GLY 7 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 2daqA9 GLY 7 HA3 0.02 -0.12 0.31 -0.51 4.01 3.71 2daqA9 LYS 8 H 0.03 0.03 0.08 -0.55 8.42 8.01 2daqA9 LYS 8 HA 0.06 -0.08 0.37 -0.75 4.32 3.92 2daqA9 LYS 8 HB2 0.14 0.27 0.04 -0.04 1.87 2.28 2daqA9 LYS 8 HB3 0.19 -0.05 0.10 -0.04 1.79 1.99 2daqA9 LYS 8 HG2 0.07 -0.01 0.05 -0.04 1.46 1.53 2daqA9 LYS 8 HG3 0.07 -0.10 -0.17 -0.04 1.46 1.21 2daqA9 LYS 8 HD2 0.11 -0.00 0.01 -0.04 1.69 1.76 2daqA9 LYS 8 HD3 0.10 -0.02 0.02 -0.04 1.68 1.74 2daqA9 LYS 8 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 2daqA9 LYS 8 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 2daqA9 LEU 9 H -0.03 -0.06 -0.04 -0.55 8.37 7.70 2daqA9 LEU 9 HA -0.17 -0.07 0.34 -0.75 4.35 3.69 2daqA9 LEU 9 HB2 -0.40 0.24 -0.15 -0.04 1.64 1.29 2daqA9 LEU 9 HB3 -0.48 0.09 -0.05 -0.04 1.64 1.16 2daqA9 LEU 9 HG -0.00 -0.11 -0.06 -0.04 1.64 1.42 2daqA9 LEU 9 HD13 0.33 -0.00 -0.08 -0.04 0.93 1.14 2daqA9 LEU 9 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 2daqA9 HIS 10 H -0.40 0.06 0.07 -0.55 8.41 7.59 2daqA9 HIS 10 HA -0.30 0.23 0.74 -0.75 4.63 4.54 2daqA9 HIS 10 HB2 -0.07 -0.00 0.05 -0.04 3.26 3.20 2daqA9 HIS 10 HB3 -0.09 -0.08 -0.02 -0.04 3.20 2.96 2daqA9 HIS 10 HD2 -0.04 -0.09 0.01 -0.04 6.97 6.81 2daqA9 HIS 10 HE1 -0.02 0.13 0.04 -0.04 7.75 7.85 2daqA9 TYR 11 H -0.14 0.07 0.06 -0.55 8.29 7.73 2daqA9 TYR 11 HA -0.12 0.09 0.12 -0.75 4.56 3.88 2daqA9 TYR 11 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 2daqA9 TYR 11 HB3 -0.01 -0.11 -0.03 -0.04 2.98 2.79 2daqA9 TYR 11 HD2 -0.03 0.06 -0.17 -0.04 7.15 6.97 2daqA9 TYR 11 HE2 0.03 0.05 0.12 -0.04 6.85 7.01 2daqA9 LYS 12 H 0.14 0.17 0.10 -0.55 8.42 8.28 2daqA9 LYS 12 HA 0.07 0.02 0.38 -0.75 4.32 4.04 2daqA9 LYS 12 HB2 0.10 0.03 -0.20 -0.04 1.87 1.75 2daqA9 LYS 12 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 2daqA9 LYS 12 HG2 0.03 0.00 0.12 -0.04 1.46 1.57 2daqA9 LYS 12 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2daqA9 LYS 12 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2daqA9 LYS 12 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2daqA9 LYS 12 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2daqA9 LYS 12 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 2daqA9 GLN 13 H 0.00 0.19 0.00 -0.55 8.47 8.12 2daqA9 GLN 13 HA 0.02 0.11 0.75 -0.75 4.36 4.48 2daqA9 GLN 13 HB2 -0.50 0.14 -0.07 -0.04 2.15 1.68 2daqA9 GLN 13 HB3 -0.32 0.14 -0.04 -0.04 2.02 1.76 2daqA9 GLN 13 HG2 -0.10 -0.07 -0.46 -0.04 2.40 1.73 2daqA9 GLN 13 HG3 -0.06 0.01 0.00 -0.04 2.39 2.30 2daqA9 GLN 13 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.96 2daqA9 GLN 13 HE22 -0.09 -0.09 -0.01 -0.04 7.69 7.46 2daqA9 ILE 14 H 0.08 0.18 0.17 -0.55 8.25 8.13 2daqA9 ILE 14 HA 0.05 0.10 0.80 -0.75 4.18 4.38 2daqA9 ILE 14 HB 0.23 0.03 0.21 -0.04 1.89 2.32 2daqA9 ILE 14 HG12 0.09 -0.07 0.03 -0.04 1.49 1.50 2daqA9 ILE 14 HG13 0.25 0.02 0.09 -0.04 1.21 1.53 2daqA9 ILE 14 HG23 -0.42 0.05 0.03 -0.04 0.93 0.54 2daqA9 ILE 14 HD13 0.09 0.02 -0.03 -0.04 0.88 0.93 2daqA9 VAL 15 H -0.04 1.05 0.68 -0.55 8.24 9.38 2daqA9 VAL 15 HA 0.15 0.14 0.91 -0.75 4.13 4.58 2daqA9 VAL 15 HB 0.16 -0.04 0.04 -0.04 2.12 2.24 2daqA9 VAL 15 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 2daqA9 VAL 15 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 2daqA9 TRP 16 H 0.47 0.40 0.35 -0.55 7.97 8.65 2daqA9 TRP 16 HA 0.18 0.14 0.82 -0.75 4.62 4.99 2daqA9 TRP 16 HB2 0.32 -0.11 0.10 -0.04 3.23 3.49 2daqA9 TRP 16 HB3 0.42 0.00 0.01 -0.04 3.23 3.63 2daqA9 TRP 16 HD1 0.15 0.05 -0.31 -0.04 7.22 7.07 2daqA9 TRP 16 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.08 2daqA9 TRP 16 HE3 0.30 -0.05 -0.46 -0.04 7.59 7.33 2daqA9 TRP 16 HZ2 0.02 0.21 0.04 -0.04 7.44 7.67 2daqA9 TRP 16 HZ3 0.16 0.07 -0.24 -0.04 7.13 7.08 2daqA9 TRP 16 HH2 -0.00 -0.03 0.00 -0.04 7.19 7.12 2daqA9 VAL 17 H 0.59 0.40 0.30 -0.55 8.24 8.99 2daqA9 VAL 17 HA 0.20 0.16 0.90 -0.75 4.13 4.63 2daqA9 VAL 17 HB -0.26 0.02 -0.21 -0.04 2.12 1.63 2daqA9 VAL 17 HG13 0.22 -0.08 -0.01 -0.04 0.97 1.05 2daqA9 VAL 17 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.91 2daqA9 LYS 18 H 0.09 0.20 0.07 -0.55 8.42 8.23 2daqA9 LYS 18 HA -0.55 0.06 0.70 -0.75 4.32 3.77 2daqA9 LYS 18 HB2 -0.27 0.13 0.10 -0.04 1.87 1.79 2daqA9 LYS 18 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.75 2daqA9 LYS 18 HG2 -0.19 -0.03 -0.10 -0.04 1.46 1.10 2daqA9 LYS 18 HG3 -0.29 0.05 -0.43 -0.04 1.46 0.74 2daqA9 LYS 18 HD2 -1.14 0.03 -0.06 -0.04 1.69 0.48 2daqA9 LYS 18 HD3 -1.28 0.02 -0.04 -0.04 1.68 0.33 2daqA9 LYS 18 HE2 -0.21 0.01 -0.13 -0.04 2.99 2.62 2daqA9 LYS 18 HE3 -0.36 -0.06 -0.24 -0.04 2.99 2.29 2daqA9 LEU 19 H -0.35 0.23 0.23 -0.55 8.37 7.94 2daqA9 LEU 19 HA -0.06 0.20 0.93 -0.75 4.35 4.66 2daqA9 LEU 19 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 2daqA9 LEU 19 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 2daqA9 LEU 19 HG 0.19 0.07 -0.22 -0.04 1.64 1.64 2daqA9 LEU 19 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2daqA9 LEU 19 HD23 0.17 0.00 -0.41 -0.04 0.89 0.61 2daqA9 GLY 20 H -0.20 0.37 0.22 -0.55 8.43 8.27 2daqA9 GLY 20 HA2 -0.12 0.11 0.68 -0.51 4.01 4.17 2daqA9 GLY 20 HA3 -0.07 0.05 0.26 -0.51 4.01 3.74 2daqA9 ASN 21 H -0.06 0.10 0.11 -0.55 8.53 8.13 2daqA9 ASN 21 HA -0.15 0.01 0.34 -0.75 4.76 4.21 2daqA9 ASN 21 HB2 0.03 -0.00 0.14 -0.04 2.88 3.00 2daqA9 ASN 21 HB3 0.22 0.05 -0.07 -0.04 2.79 2.95 2daqA9 ASN 21 HD21 0.15 0.01 0.00 -0.04 7.03 7.15 2daqA9 ASN 21 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2daqA9 TYR 22 H -0.23 0.07 0.17 -0.55 8.29 7.75 2daqA9 TYR 22 HA 0.17 -0.02 0.36 -0.75 4.56 4.32 2daqA9 TYR 22 HB2 0.02 0.15 -0.20 -0.04 3.06 3.00 2daqA9 TYR 22 HB3 0.03 -0.00 0.19 -0.04 2.98 3.16 2daqA9 TYR 22 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 2daqA9 TYR 22 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 2daqA9 ARG 23 H 0.15 0.11 -0.11 -0.55 8.46 8.06 2daqA9 ARG 23 HA 0.24 -0.03 0.42 -0.75 4.34 4.22 2daqA9 ARG 23 HB2 0.05 0.19 -0.45 -0.04 1.90 1.64 2daqA9 ARG 23 HB3 0.08 -0.14 -0.08 -0.04 1.80 1.63 2daqA9 ARG 23 HG2 0.09 -0.08 0.23 -0.04 1.67 1.87 2daqA9 ARG 23 HG3 0.08 0.17 0.15 -0.04 1.67 2.02 2daqA9 ARG 23 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.21 2daqA9 ARG 23 HD3 0.10 -0.05 -0.05 -0.04 3.22 3.17 2daqA9 TRP 24 H 0.46 0.26 0.21 -0.55 7.97 8.36 2daqA9 TRP 24 HA 0.25 0.23 0.93 -0.75 4.62 5.27 2daqA9 TRP 24 HB2 -0.23 -0.01 -0.02 -0.04 3.23 2.92 2daqA9 TRP 24 HB3 0.21 0.02 0.06 -0.04 3.23 3.48 2daqA9 TRP 24 HD1 -0.10 -0.15 -0.37 -0.04 7.22 6.56 2daqA9 TRP 24 HE1 -0.19 -0.10 -0.04 -0.04 10.20 9.84 2daqA9 TRP 24 HE3 0.11 -0.03 -0.21 -0.04 7.59 7.41 2daqA9 TRP 24 HZ2 -0.18 -0.04 -0.04 -0.04 7.44 7.13 2daqA9 TRP 24 HZ3 0.21 0.11 -0.15 -0.04 7.13 7.26 2daqA9 TRP 24 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.09 2daqA9 TRP 25 H 0.71 0.52 0.32 -0.55 7.97 8.97 2daqA9 TRP 25 HA 0.56 0.19 0.99 -0.75 4.62 5.61 2daqA9 TRP 25 HB2 0.28 -0.04 -0.12 -0.04 3.23 3.31 2daqA9 TRP 25 HB3 0.19 0.01 0.03 -0.04 3.23 3.41 2daqA9 TRP 25 HD1 -0.04 0.15 -0.06 -0.04 7.22 7.24 2daqA9 TRP 25 HE1 0.08 0.63 0.04 -0.04 10.20 10.91 2daqA9 TRP 25 HE3 0.35 0.04 -0.05 -0.04 7.59 7.89 2daqA9 TRP 25 HZ2 0.08 -0.02 -0.15 -0.04 7.44 7.30 2daqA9 TRP 25 HZ3 0.30 -0.05 -0.01 -0.04 7.13 7.33 2daqA9 TRP 25 HH2 0.19 -0.27 -0.29 -0.04 7.19 6.78 2daqA9 PRO 26 HA -0.64 0.14 0.66 -0.51 4.44 4.09 2daqA9 PRO 26 HB2 -0.26 0.03 -0.03 -0.04 2.28 1.98 2daqA9 PRO 26 HB3 -1.29 0.08 0.06 -0.04 2.02 0.83 2daqA9 PRO 26 HG2 -0.56 -0.07 -0.12 -0.04 2.03 1.24 2daqA9 PRO 26 HG3 -0.71 0.05 0.01 -0.04 2.03 1.34 2daqA9 PRO 26 HD2 -1.62 0.06 0.23 -0.04 3.68 2.30 2daqA9 PRO 26 HD3 -0.28 0.18 0.22 -0.04 3.65 3.73 2daqA9 ALA 27 H -0.27 0.81 0.51 -0.55 8.40 8.90 2daqA9 ALA 27 HA -1.57 -0.03 0.70 -0.75 4.34 2.69 2daqA9 ALA 27 HB3 -0.60 0.02 -0.25 -0.04 1.41 0.54 2daqA9 GLU 28 H -0.53 0.49 0.28 -0.55 8.60 8.30 2daqA9 GLU 28 HA -0.02 0.31 1.15 -0.75 4.29 4.98 2daqA9 GLU 28 HB2 0.29 -0.00 -0.12 -0.04 2.09 2.23 2daqA9 GLU 28 HB3 0.28 -0.05 0.04 -0.04 1.99 2.21 2daqA9 GLU 28 HG2 0.06 0.06 -0.27 -0.04 2.34 2.16 2daqA9 GLU 28 HG3 0.12 -0.02 -0.21 -0.04 2.34 2.18 2daqA9 ILE 29 H -0.03 0.64 0.27 -0.55 8.25 8.58 2daqA9 ILE 29 HA 0.07 0.02 0.56 -0.75 4.18 4.07 2daqA9 ILE 29 HB -0.18 0.02 0.09 -0.04 1.89 1.77 2daqA9 ILE 29 HG12 0.09 0.02 -0.06 -0.04 1.49 1.49 2daqA9 ILE 29 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.12 2daqA9 ILE 29 HG23 -0.35 0.07 -0.23 -0.04 0.93 0.38 2daqA9 ILE 29 HD13 -0.60 0.01 -0.14 -0.04 0.88 0.12 2daqA9 CYS 30 H 0.10 0.69 0.57 -0.55 8.50 9.31 2daqA9 CYS 30 HA 0.05 0.06 1.01 -0.75 4.58 4.95 2daqA9 CYS 30 HB2 0.15 -0.06 0.02 -0.04 2.97 3.03 2daqA9 CYS 30 HB3 -0.03 0.05 -0.07 -0.04 2.97 2.88 2daqA9 ASN 31 H -0.16 0.07 0.20 -0.55 8.53 8.09 2daqA9 ASN 31 HA -0.71 0.35 0.90 -0.75 4.76 4.54 2daqA9 ASN 31 HB2 -0.34 -0.14 0.02 -0.04 2.88 2.38 2daqA9 ASN 31 HB3 -0.85 0.07 0.16 -0.04 2.79 2.12 2daqA9 ASN 31 HD21 -0.68 0.03 0.02 -0.04 7.03 6.37 2daqA9 ASN 31 HD22 -0.13 0.04 -0.03 -0.04 7.74 7.58 2daqA9 PRO 32 HA -0.04 0.11 0.51 -0.51 4.44 4.51 2daqA9 PRO 32 HB2 0.16 0.05 -0.03 -0.04 2.28 2.42 2daqA9 PRO 32 HB3 0.41 0.12 0.08 -0.04 2.02 2.58 2daqA9 PRO 32 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 2daqA9 PRO 32 HG3 0.32 0.16 0.11 -0.04 2.03 2.59 2daqA9 PRO 32 HD2 -0.37 0.02 0.26 -0.04 3.68 3.55 2daqA9 PRO 32 HD3 -0.17 0.27 0.30 -0.04 3.65 4.01 2daqA9 ARG 33 H -0.13 0.12 -0.03 -0.55 8.46 7.87 2daqA9 ARG 33 HA -0.04 0.12 0.35 -0.75 4.34 4.01 2daqA9 ARG 33 HB2 -0.11 -0.03 -0.03 -0.04 1.90 1.70 2daqA9 ARG 33 HB3 -0.06 0.03 0.08 -0.04 1.80 1.81 2daqA9 ARG 33 HG2 -0.03 0.02 0.03 -0.04 1.67 1.64 2daqA9 ARG 33 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 2daqA9 ARG 33 HD2 -0.09 -0.01 0.10 -0.04 3.22 3.17 2daqA9 ARG 33 HD3 -0.19 -0.03 0.06 -0.04 3.22 3.02 2daqA9 SER 34 H -0.16 -0.06 -0.85 -0.55 8.46 6.85 2daqA9 SER 34 HA -0.11 0.16 0.71 -0.75 4.49 4.50 2daqA9 SER 34 HB2 -0.16 -0.15 0.06 -0.04 3.95 3.66 2daqA9 SER 34 HB3 -0.16 0.01 -0.00 -0.04 3.93 3.74 2daqA9 VAL 35 H -0.24 0.34 0.07 -0.55 8.24 7.86 2daqA9 VAL 35 HA -0.53 -0.00 0.32 -0.75 4.13 3.17 2daqA9 VAL 35 HB -0.73 -0.04 0.07 -0.04 2.12 1.38 2daqA9 VAL 35 HG13 -0.62 0.05 -0.03 -0.04 0.97 0.32 2daqA9 VAL 35 HG23 -0.16 0.04 -0.04 -0.04 0.95 0.75 2daqA9 PRO 36 HA -0.06 0.21 0.57 -0.51 4.44 4.65 2daqA9 PRO 36 HB2 -0.00 -0.13 0.05 -0.04 2.28 2.16 2daqA9 PRO 36 HB3 -0.02 0.11 0.13 -0.04 2.02 2.20 2daqA9 PRO 36 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 2daqA9 PRO 36 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 2daqA9 PRO 36 HD2 -0.52 0.03 0.20 -0.04 3.68 3.35 2daqA9 PRO 36 HD3 -0.39 0.17 0.19 -0.04 3.65 3.59 2daqA9 LEU 37 H -0.01 0.21 0.16 -0.55 8.37 8.19 2daqA9 LEU 37 HA 0.03 0.12 0.32 -0.75 4.35 4.06 2daqA9 LEU 37 HB2 0.01 -0.02 0.16 -0.04 1.64 1.74 2daqA9 LEU 37 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 2daqA9 LEU 37 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2daqA9 LEU 37 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 2daqA9 LEU 37 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2daqA9 ASN 38 H 0.02 0.03 -0.41 -0.55 8.53 7.62 2daqA9 ASN 38 HA 0.05 0.04 0.26 -0.75 4.76 4.35 2daqA9 ASN 38 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 2daqA9 ASN 38 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 2daqA9 ASN 38 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 2daqA9 ASN 38 HD22 0.05 0.01 -0.02 -0.04 7.74 7.75 2daqA9 ILE 39 H 0.04 0.45 -0.25 -0.55 8.25 7.93 2daqA9 ILE 39 HA 0.20 0.05 0.46 -0.75 4.18 4.14 2daqA9 ILE 39 HB -0.04 0.06 0.01 -0.04 1.89 1.88 2daqA9 ILE 39 HG12 -0.05 0.01 0.08 -0.04 1.49 1.50 2daqA9 ILE 39 HG13 -0.21 -0.06 0.03 -0.04 1.21 0.92 2daqA9 ILE 39 HG23 0.11 0.00 -0.19 -0.04 0.93 0.81 2daqA9 ILE 39 HD13 0.16 0.01 -0.09 -0.04 0.88 0.92 2daqA9 GLN 40 H 0.12 0.26 -0.13 -0.55 8.47 8.17 2daqA9 GLN 40 HA 0.44 0.01 0.27 -0.75 4.36 4.32 2daqA9 GLN 40 HB2 0.07 -0.04 0.09 -0.04 2.15 2.23 2daqA9 GLN 40 HB3 0.10 -0.03 -0.04 -0.04 2.02 2.02 2daqA9 GLN 40 HG2 0.16 -0.07 -0.03 -0.04 2.40 2.42 2daqA9 GLN 40 HG3 0.05 0.02 -0.33 -0.04 2.39 2.08 2daqA9 GLN 40 HE21 -0.02 0.21 -0.14 -0.04 6.97 6.99 2daqA9 GLN 40 HE22 -0.00 -0.14 -0.08 -0.04 7.69 7.43 2daqA9 GLY 41 H 0.08 0.84 -0.29 -0.55 8.43 8.52 2daqA9 GLY 41 HA2 0.00 -0.08 0.25 -0.51 4.01 3.67 2daqA9 GLY 41 HA3 0.03 -0.05 0.19 -0.51 4.01 3.68 2daqA9 LEU 42 H 0.14 0.63 -0.45 -0.55 8.37 8.14 2daqA9 LEU 42 HA 0.04 -0.15 0.39 -0.75 4.35 3.87 2daqA9 LEU 42 HB2 0.28 0.06 0.06 -0.04 1.64 2.00 2daqA9 LEU 42 HB3 0.28 -0.12 -0.01 -0.04 1.64 1.75 2daqA9 LEU 42 HG 0.23 0.19 0.25 -0.04 1.64 2.27 2daqA9 LEU 42 HD13 0.45 -0.07 -0.01 -0.04 0.93 1.26 2daqA9 LEU 42 HD23 0.19 -0.04 0.03 -0.04 0.89 1.02 2daqA9 LYS 43 H -0.08 0.01 0.24 -0.55 8.42 8.04 2daqA9 LYS 43 HA -0.25 0.19 0.79 -0.75 4.32 4.30 2daqA9 LYS 43 HB2 -0.12 -0.08 0.21 -0.04 1.87 1.84 2daqA9 LYS 43 HB3 -0.15 -0.05 0.03 -0.04 1.79 1.57 2daqA9 LYS 43 HG2 -0.11 -0.03 0.05 -0.04 1.46 1.33 2daqA9 LYS 43 HG3 -0.10 0.28 -0.00 -0.04 1.46 1.59 2daqA9 LYS 43 HD2 -0.05 0.03 0.05 -0.04 1.69 1.67 2daqA9 LYS 43 HD3 -0.07 -0.07 0.04 -0.04 1.68 1.54 2daqA9 LYS 43 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 2daqA9 LYS 43 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 2daqA9 HIS 44 H -0.29 0.36 0.23 -0.55 8.41 8.16 2daqA9 HIS 44 HA -0.10 0.04 0.58 -0.75 4.63 4.40 2daqA9 HIS 44 HB2 -0.56 0.10 -0.23 -0.04 3.26 2.53 2daqA9 HIS 44 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.11 2daqA9 HIS 44 HD2 0.10 -0.15 0.04 -0.04 6.97 6.91 2daqA9 HIS 44 HE1 0.14 -0.08 0.02 -0.04 7.75 7.79 2daqA9 ASP 45 H 0.14 0.03 0.08 -0.55 8.40 8.10 2daqA9 ASP 45 HA 0.00 0.10 0.41 -0.75 4.63 4.39 2daqA9 ASP 45 HB2 0.10 -0.09 -0.03 -0.04 2.71 2.64 2daqA9 ASP 45 HB3 0.05 -0.11 0.16 -0.04 2.70 2.75 2daqA9 LEU 46 H 0.05 0.01 0.13 -0.55 8.37 8.01 2daqA9 LEU 46 HA 0.09 0.22 0.47 -0.75 4.35 4.37 2daqA9 LEU 46 HB2 0.06 -0.13 0.20 -0.04 1.64 1.73 2daqA9 LEU 46 HB3 0.08 0.05 0.02 -0.04 1.64 1.75 2daqA9 LEU 46 HG 0.03 0.02 0.03 -0.04 1.64 1.67 2daqA9 LEU 46 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2daqA9 LEU 46 HD23 0.06 0.02 0.00 -0.04 0.89 0.94 2daqA9 GLY 47 H 0.10 -0.04 0.05 -0.55 8.43 7.99 2daqA9 GLY 47 HA2 0.16 0.09 0.28 -0.51 4.01 4.03 2daqA9 GLY 47 HA3 0.12 -0.11 0.28 -0.51 4.01 3.79 2daqA9 ASP 48 H 0.12 -0.17 -0.37 -0.55 8.40 7.43 2daqA9 ASP 48 HA -0.18 0.03 0.03 -0.75 4.63 3.76 2daqA9 ASP 48 HB2 0.28 0.18 -0.21 -0.04 2.71 2.92 2daqA9 ASP 48 HB3 0.15 -0.01 -0.49 -0.04 2.70 2.30 2daqA9 PHE 49 H -0.92 0.24 0.22 -0.55 8.34 7.33 2daqA9 PHE 49 HA 0.23 0.24 0.97 -0.75 4.62 5.30 2daqA9 PHE 49 HB2 -0.02 0.05 0.07 -0.04 3.15 3.21 2daqA9 PHE 49 HB3 0.02 0.12 0.08 -0.04 3.06 3.24 2daqA9 PHE 49 HD2 -0.02 0.12 -0.15 -0.04 7.28 7.19 2daqA9 PHE 49 HE2 -0.01 -0.13 -0.10 -0.04 7.38 7.10 2daqA9 PHE 49 HZ -0.01 -0.20 -0.06 -0.04 7.32 7.02 2daqA9 PRO 50 HA -0.77 0.21 0.53 -0.51 4.44 3.90 2daqA9 PRO 50 HB2 -0.40 -0.08 -0.20 -0.04 2.28 1.56 2daqA9 PRO 50 HB3 -1.30 0.02 -0.11 -0.04 2.02 0.59 2daqA9 PRO 50 HG2 -0.23 -0.03 -0.28 -0.04 2.03 1.45 2daqA9 PRO 50 HG3 -0.71 0.01 -0.09 -0.04 2.03 1.20 2daqA9 PRO 50 HD2 0.18 0.17 0.28 -0.04 3.68 4.26 2daqA9 PRO 50 HD3 -0.54 0.21 0.22 -0.04 3.65 3.50 2daqA9 VAL 51 H -0.01 0.42 0.42 -0.55 8.24 8.53 2daqA9 VAL 51 HA 0.12 0.01 1.03 -0.75 4.13 4.53 2daqA9 VAL 51 HB 0.05 -0.03 -0.18 -0.04 2.12 1.92 2daqA9 VAL 51 HG13 0.35 0.09 -0.23 -0.04 0.97 1.14 2daqA9 VAL 51 HG23 0.25 -0.03 -0.01 -0.04 0.95 1.13 2daqA9 PHE 52 H 0.15 0.60 0.22 -0.55 8.34 8.76 2daqA9 PHE 52 HA -0.05 0.24 0.84 -0.75 4.62 4.89 2daqA9 PHE 52 HB2 0.13 -0.01 -0.01 -0.04 3.15 3.22 2daqA9 PHE 52 HB3 -0.08 0.04 0.17 -0.04 3.06 3.16 2daqA9 PHE 52 HD2 -0.52 -0.01 -0.20 -0.04 7.28 6.51 2daqA9 PHE 52 HE2 -0.13 0.03 -0.20 -0.04 7.38 7.03 2daqA9 PHE 52 HZ -0.21 0.04 -0.08 -0.04 7.32 7.03 2daqA9 PHE 53 H -0.09 0.59 0.31 -0.55 8.34 8.59 2daqA9 PHE 53 HA -0.34 0.16 0.82 -0.75 4.62 4.50 2daqA9 PHE 53 HB2 -0.22 -0.06 0.27 -0.04 3.15 3.10 2daqA9 PHE 53 HB3 -0.18 0.04 0.06 -0.04 3.06 2.93 2daqA9 PHE 53 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.08 2daqA9 PHE 53 HE2 0.06 0.01 -0.13 -0.04 7.38 7.28 2daqA9 PHE 53 HZ 0.00 0.00 -0.13 -0.04 7.32 7.15 2daqA9 PHE 54 H -0.45 0.38 0.30 -0.55 8.34 8.01 2daqA9 PHE 54 HA -0.01 0.06 0.36 -0.75 4.62 4.28 2daqA9 PHE 54 HB2 -0.02 0.05 0.08 -0.04 3.15 3.22 2daqA9 PHE 54 HB3 0.02 -0.02 0.18 -0.04 3.06 3.19 2daqA9 PHE 54 HD2 -0.09 -0.01 -0.23 -0.04 7.28 6.91 2daqA9 PHE 54 HE2 -0.07 0.05 -0.13 -0.04 7.38 7.19 2daqA9 PHE 54 HZ -0.06 0.02 -0.18 -0.04 7.32 7.06 2daqA9 GLY 55 H 0.47 0.19 -0.00 -0.55 8.43 8.55 2daqA9 GLY 55 HA2 0.20 0.00 0.25 -0.51 4.01 3.96 2daqA9 GLY 55 HA3 0.51 0.08 0.40 -0.51 4.01 4.49 2daqA9 SER 56 H 0.08 0.61 -0.39 -0.55 8.46 8.21 2daqA9 SER 56 HA -0.24 0.10 0.61 -0.75 4.49 4.21 2daqA9 SER 56 HB2 -0.18 0.01 -0.06 -0.04 3.95 3.69 2daqA9 SER 56 HB3 -0.27 -0.05 0.02 -0.04 3.93 3.59 2daqA9 HIS 57 H -0.17 0.62 0.05 -0.55 8.41 8.36 2daqA9 HIS 57 HA -0.99 0.01 0.28 -0.75 4.63 3.18 2daqA9 HIS 57 HB2 0.06 0.21 0.41 -0.04 3.26 3.91 2daqA9 HIS 57 HB3 0.37 -0.06 0.06 -0.04 3.20 3.53 2daqA9 HIS 57 HD2 -0.02 -0.03 -0.22 -0.04 6.97 6.65 2daqA9 HIS 57 HE1 0.09 -0.03 -0.05 -0.04 7.75 7.72 2daqA9 ASP 58 H -0.48 0.18 0.23 -0.55 8.40 7.78 2daqA9 ASP 58 HA -0.32 0.17 0.75 -0.75 4.63 4.47 2daqA9 ASP 58 HB2 -0.46 -0.02 -0.08 -0.04 2.71 2.11 2daqA9 ASP 58 HB3 -0.44 0.06 0.04 -0.04 2.70 2.32 2daqA9 TYR 59 H -0.30 0.15 0.16 -0.55 8.29 7.75 2daqA9 TYR 59 HA -0.09 0.42 0.93 -0.75 4.56 5.07 2daqA9 TYR 59 HB2 -0.14 -0.01 0.07 -0.04 3.06 2.94 2daqA9 TYR 59 HB3 -0.15 0.03 -0.03 -0.04 2.98 2.78 2daqA9 TYR 59 HD2 0.02 0.02 -0.12 -0.04 7.15 7.04 2daqA9 TYR 59 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.65 2daqA9 TYR 60 H 0.06 0.37 0.37 -0.55 8.29 8.53 2daqA9 TYR 60 HA 0.04 0.13 0.65 -0.75 4.56 4.63 2daqA9 TYR 60 HB2 0.01 0.00 -0.06 -0.04 3.06 2.97 2daqA9 TYR 60 HB3 -0.06 0.02 -0.08 -0.04 2.98 2.81 2daqA9 TYR 60 HD2 -0.81 -0.01 -0.05 -0.04 7.15 6.24 2daqA9 TYR 60 HE2 -0.44 -0.04 -0.07 -0.04 6.85 6.26 2daqA9 TRP 61 H 0.21 0.18 0.04 -0.55 7.97 7.85 2daqA9 TRP 61 HA -0.08 0.34 0.63 -0.75 4.62 4.75 2daqA9 TRP 61 HB2 -1.27 -0.04 0.03 -0.04 3.23 1.91 2daqA9 TRP 61 HB3 -0.37 0.03 -0.22 -0.04 3.23 2.62 2daqA9 TRP 61 HD1 0.04 -0.09 -0.14 -0.04 7.22 6.99 2daqA9 TRP 61 HE1 0.05 0.13 -0.28 -0.04 10.20 10.07 2daqA9 TRP 61 HE3 0.04 0.11 -0.55 -0.04 7.59 7.15 2daqA9 TRP 61 HZ2 0.04 -0.08 -0.12 -0.04 7.44 7.24 2daqA9 TRP 61 HZ3 0.15 0.18 0.10 -0.04 7.13 7.53 2daqA9 TRP 61 HH2 0.10 -0.09 0.01 -0.04 7.19 7.17 2daqA9 VAL 62 H -0.13 0.56 0.18 -0.55 8.24 8.29 2daqA9 VAL 62 HA -0.04 0.10 0.95 -0.75 4.13 4.38 2daqA9 VAL 62 HB -0.18 -0.04 0.01 -0.04 2.12 1.88 2daqA9 VAL 62 HG13 0.08 -0.01 -0.36 -0.04 0.97 0.64 2daqA9 VAL 62 HG23 -0.07 0.06 -0.00 -0.04 0.95 0.89 2daqA9 HIS 63 H -0.03 0.09 0.10 -0.55 8.41 8.02 2daqA9 HIS 63 HA -0.15 0.02 0.31 -0.75 4.63 4.06 2daqA9 HIS 63 HB2 -0.00 -0.06 0.19 -0.04 3.26 3.35 2daqA9 HIS 63 HB3 0.01 -0.02 0.13 -0.04 3.20 3.27 2daqA9 HIS 63 HD2 0.02 0.25 -0.13 -0.04 6.97 7.07 2daqA9 HIS 63 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 2daqA9 GLN 64 H 0.15 0.10 0.14 -0.55 8.47 8.31 2daqA9 GLN 64 HA 0.07 0.24 0.93 -0.75 4.36 4.85 2daqA9 GLN 64 HB2 0.20 -0.02 0.02 -0.04 2.15 2.32 2daqA9 GLN 64 HB3 0.32 0.19 -0.05 -0.04 2.02 2.44 2daqA9 GLN 64 HG2 0.13 -0.03 0.05 -0.04 2.40 2.51 2daqA9 GLN 64 HG3 0.13 -0.01 -0.05 -0.04 2.39 2.42 2daqA9 GLN 64 HE21 0.08 -0.01 -0.00 -0.04 6.97 6.99 2daqA9 GLN 64 HE22 0.07 -0.02 0.01 -0.04 7.69 7.70 2daqA9 GLY 65 H 0.11 0.21 0.13 -0.55 8.43 8.33 2daqA9 GLY 65 HA2 0.06 0.07 0.35 -0.51 4.01 3.97 2daqA9 GLY 65 HA3 0.11 0.20 0.80 -0.51 4.01 4.61 2daqA9 ARG 66 H 0.04 0.12 -0.34 -0.55 8.46 7.73 2daqA9 ARG 66 HA 0.18 0.18 0.60 -0.75 4.34 4.54 2daqA9 ARG 66 HB2 -0.14 0.07 -0.08 -0.04 1.90 1.71 2daqA9 ARG 66 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 2daqA9 ARG 66 HG2 0.13 0.03 -0.15 -0.04 1.67 1.63 2daqA9 ARG 66 HG3 -0.07 -0.00 -0.20 -0.04 1.67 1.36 2daqA9 ARG 66 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2daqA9 ARG 66 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 2daqA9 VAL 67 H 0.15 -0.11 -0.10 -0.55 8.24 7.63 2daqA9 VAL 67 HA 0.37 0.31 0.82 -0.75 4.13 4.87 2daqA9 VAL 67 HB 0.21 0.24 0.09 -0.04 2.12 2.61 2daqA9 VAL 67 HG13 0.15 -0.03 -0.07 -0.04 0.97 0.98 2daqA9 VAL 67 HG23 0.19 -0.04 -0.16 -0.04 0.95 0.90 2daqA9 PHE 68 H 0.59 0.09 0.19 -0.55 8.34 8.66 2daqA9 PHE 68 HA 0.16 0.26 0.90 -0.75 4.62 5.18 2daqA9 PHE 68 HB2 0.25 -0.08 0.01 -0.04 3.15 3.29 2daqA9 PHE 68 HB3 0.16 0.09 -0.14 -0.04 3.06 3.14 2daqA9 PHE 68 HD2 0.14 0.04 -0.19 -0.04 7.28 7.23 2daqA9 PHE 68 HE2 0.06 -0.00 -0.06 -0.04 7.38 7.34 2daqA9 PHE 68 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.20 2daqA9 PRO 69 HA 0.19 0.17 0.65 -0.51 4.44 4.94 2daqA9 PRO 69 HB2 0.12 0.05 -0.03 -0.04 2.28 2.38 2daqA9 PRO 69 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 2daqA9 PRO 69 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 2daqA9 PRO 69 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2daqA9 PRO 69 HD2 0.16 0.08 0.19 -0.04 3.68 4.07 2daqA9 PRO 69 HD3 -0.17 0.17 0.23 -0.04 3.65 3.84 2daqA9 TYR 70 H 0.31 0.44 0.29 -0.55 8.29 8.78 2daqA9 TYR 70 HA 0.28 0.05 0.65 -0.75 4.56 4.78 2daqA9 TYR 70 HB2 -0.17 -0.07 -0.10 -0.04 3.06 2.67 2daqA9 TYR 70 HB3 0.03 0.08 0.04 -0.04 2.98 3.09 2daqA9 TYR 70 HD2 -0.58 -0.10 -0.28 -0.04 7.15 6.15 2daqA9 TYR 70 HE2 -0.64 -0.09 -0.04 -0.04 6.85 6.04 2daqA9 VAL 71 H -0.31 0.12 0.12 -0.55 8.24 7.62 2daqA9 VAL 71 HA 0.07 0.21 0.77 -0.75 4.13 4.42 2daqA9 VAL 71 HB -0.07 -0.15 -0.03 -0.04 2.12 1.83 2daqA9 VAL 71 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 2daqA9 VAL 71 HG23 -0.17 0.01 -0.09 -0.04 0.95 0.67 2daqA9 GLU 72 H -0.04 0.05 0.02 -0.55 8.60 8.08 2daqA9 GLU 72 HA -0.28 0.28 0.98 -0.75 4.29 4.52 2daqA9 GLU 72 HB2 0.18 0.05 -0.04 -0.04 2.09 2.24 2daqA9 GLU 72 HB3 0.12 -0.10 0.14 -0.04 1.99 2.11 2daqA9 GLU 72 HG2 -0.09 0.06 0.01 -0.04 2.34 2.28 2daqA9 GLU 72 HG3 0.34 0.04 -0.04 -0.04 2.34 2.64 2daqA9 GLY 73 H 0.01 0.15 0.10 -0.55 8.43 8.14 2daqA9 GLY 73 HA2 -0.10 0.16 0.74 -0.51 4.01 4.29 2daqA9 GLY 73 HA3 -0.03 0.04 0.36 -0.51 4.01 3.88 2daqA9 ASP 74 H -0.14 0.26 -0.01 -0.55 8.40 7.97 2daqA9 ASP 74 HA -0.06 0.06 0.36 -0.75 4.63 4.23 2daqA9 ASP 74 HB2 -0.04 0.18 -0.21 -0.04 2.71 2.60 2daqA9 ASP 74 HB3 -0.08 -0.03 -0.19 -0.04 2.70 2.35 2daqA9 LYS 75 H -0.17 0.27 0.01 -0.55 8.42 7.98 2daqA9 LYS 75 HA -0.13 0.13 0.78 -0.75 4.32 4.35 2daqA9 LYS 75 HB2 -0.12 -0.03 -0.24 -0.04 1.87 1.43 2daqA9 LYS 75 HB3 -0.16 0.10 -0.08 -0.04 1.79 1.60 2daqA9 LYS 75 HG2 -0.14 0.08 -0.02 -0.04 1.46 1.34 2daqA9 LYS 75 HG3 -0.11 -0.05 0.13 -0.04 1.46 1.39 2daqA9 LYS 75 HD2 -0.12 -0.01 -0.06 -0.04 1.69 1.46 2daqA9 LYS 75 HD3 -0.17 0.02 -0.04 -0.04 1.68 1.45 2daqA9 LYS 75 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 2daqA9 LYS 75 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2daqA9 SER 76 H -0.13 0.10 0.06 -0.55 8.46 7.94 2daqA9 SER 76 HA -0.29 0.04 0.29 -0.75 4.49 3.77 2daqA9 SER 76 HB2 -0.08 0.04 0.03 -0.04 3.95 3.91 2daqA9 SER 76 HB3 -0.03 -0.10 -0.31 -0.04 3.93 3.45 2daqA9 PHE 77 H -0.24 0.05 0.08 -0.55 8.34 7.68 2daqA9 PHE 77 HA -0.03 0.19 0.39 -0.75 4.62 4.41 2daqA9 PHE 77 HB2 0.00 -0.16 0.11 -0.04 3.15 3.06 2daqA9 PHE 77 HB3 0.01 0.03 0.00 -0.04 3.06 3.06 2daqA9 PHE 77 HD2 -0.00 0.01 0.03 -0.04 7.28 7.28 2daqA9 PHE 77 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2daqA9 PHE 77 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 2daqA9 ALA 78 H 0.18 -0.09 -0.23 -0.55 8.40 7.71 2daqA9 ALA 78 HA 0.14 0.24 0.56 -0.75 4.34 4.53 2daqA9 ALA 78 HB3 0.28 -0.01 -0.06 -0.04 1.41 1.59 2daqA9 GLU 79 H 0.14 0.02 0.08 -0.55 8.60 8.29 2daqA9 GLU 79 HA 0.03 0.27 0.89 -0.75 4.29 4.73 2daqA9 GLU 79 HB2 0.09 -0.10 0.07 -0.04 2.09 2.10 2daqA9 GLU 79 HB3 0.04 0.05 -0.02 -0.04 1.99 2.02 2daqA9 GLU 79 HG2 0.07 0.03 -0.48 -0.04 2.34 1.91 2daqA9 GLU 79 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 2daqA9 GLY 80 H 0.09 0.15 0.14 -0.55 8.43 8.26 2daqA9 GLY 80 HA2 0.07 0.11 0.48 -0.51 4.01 4.16 2daqA9 GLY 80 HA3 0.05 0.12 0.36 -0.51 4.01 4.02 2daqA9 GLN 81 H 0.05 0.20 0.13 -0.55 8.47 8.30 2daqA9 GLN 81 HA 0.05 0.14 0.85 -0.75 4.36 4.63 2daqA9 GLN 81 HB2 0.04 0.01 0.11 -0.04 2.15 2.26 2daqA9 GLN 81 HB3 0.03 0.07 -0.04 -0.04 2.02 2.04 2daqA9 GLN 81 HG2 0.03 0.05 0.03 -0.04 2.40 2.46 2daqA9 GLN 81 HG3 0.02 -0.04 0.10 -0.04 2.39 2.43 2daqA9 GLN 81 HE21 0.05 0.03 -0.00 -0.04 6.97 7.00 2daqA9 GLN 81 HE22 0.09 0.02 -0.02 -0.04 7.69 7.74 2daqA9 THR 82 H 0.01 0.12 0.12 -0.55 8.28 7.99 2daqA9 THR 82 HA 0.02 -0.04 0.32 -0.75 4.39 3.93 2daqA9 THR 82 HB 0.01 0.03 0.06 -0.04 4.32 4.39 2daqA9 THR 82 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2daqA9 SER 83 H 0.04 -0.01 -0.09 -0.55 8.46 7.85 2daqA9 SER 83 HA 0.04 0.27 0.69 -0.75 4.49 4.73 2daqA9 SER 83 HB2 0.09 -0.08 0.10 -0.04 3.95 4.02 2daqA9 SER 83 HB3 0.07 0.04 -0.05 -0.04 3.93 3.94 2daqA9 ILE 84 H 0.06 0.13 0.12 -0.55 8.25 8.02 2daqA9 ILE 84 HA 0.04 0.12 0.37 -0.75 4.18 3.95 2daqA9 ILE 84 HB 0.04 0.29 -0.22 -0.04 1.89 1.96 2daqA9 ILE 84 HG12 0.04 -0.00 -0.07 -0.04 1.49 1.42 2daqA9 ILE 84 HG13 0.04 -0.08 -0.02 -0.04 1.21 1.11 2daqA9 ILE 84 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 2daqA9 ILE 84 HD13 0.02 0.06 0.09 -0.04 0.88 1.01 2daqA9 ASN 85 H 0.04 0.24 0.07 -0.55 8.53 8.34 2daqA9 ASN 85 HA 0.05 0.10 0.80 -0.75 4.76 4.96 2daqA9 ASN 85 HB2 0.03 0.00 0.11 -0.04 2.88 2.97 2daqA9 ASN 85 HB3 0.04 0.04 0.24 -0.04 2.79 3.06 2daqA9 ASN 85 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 2daqA9 ASN 85 HD22 0.02 0.03 -0.00 -0.04 7.74 7.75 2daqA9 LYS 86 H 0.10 0.24 0.20 -0.55 8.42 8.41 2daqA9 LYS 86 HA 0.10 0.26 0.68 -0.75 4.32 4.61 2daqA9 LYS 86 HB2 0.13 -0.00 -0.19 -0.04 1.87 1.77 2daqA9 LYS 86 HB3 0.18 -0.11 0.09 -0.04 1.79 1.91 2daqA9 LYS 86 HG2 0.07 0.24 0.17 -0.04 1.46 1.91 2daqA9 LYS 86 HG3 0.07 0.02 -0.13 -0.04 1.46 1.38 2daqA9 LYS 86 HD2 0.12 -0.04 0.04 -0.04 1.69 1.76 2daqA9 LYS 86 HD3 0.09 -0.01 0.09 -0.04 1.68 1.81 2daqA9 LYS 86 HE2 0.05 0.04 0.03 -0.04 2.99 3.06 2daqA9 LYS 86 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 2daqA9 THR 87 H 0.19 0.24 0.14 -0.55 8.28 8.31 2daqA9 THR 87 HA 0.20 0.11 0.39 -0.75 4.39 4.34 2daqA9 THR 87 HB 0.37 -0.02 0.13 -0.04 4.32 4.76 2daqA9 THR 87 HG23 0.33 0.02 -0.11 -0.04 1.22 1.42 2daqA9 PHE 88 H 0.51 0.10 -0.20 -0.55 8.34 8.19 2daqA9 PHE 88 HA -0.96 0.12 0.34 -0.75 4.62 3.37 2daqA9 PHE 88 HB2 0.12 0.04 0.09 -0.04 3.15 3.36 2daqA9 PHE 88 HB3 -0.00 -0.09 0.05 -0.04 3.06 2.98 2daqA9 PHE 88 HD2 -0.36 -0.03 0.01 -0.04 7.28 6.86 2daqA9 PHE 88 HE2 0.07 0.13 0.07 -0.04 7.38 7.61 2daqA9 PHE 88 HZ 0.15 0.05 0.02 -0.04 7.32 7.50 2daqA9 LYS 89 H 0.14 0.14 -0.16 -0.55 8.42 7.98 2daqA9 LYS 89 HA -0.17 0.00 0.43 -0.75 4.32 3.82 2daqA9 LYS 89 HB2 0.06 -0.03 0.30 -0.04 1.87 2.16 2daqA9 LYS 89 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 2daqA9 LYS 89 HG2 -0.00 -0.05 0.13 -0.04 1.46 1.50 2daqA9 LYS 89 HG3 0.02 0.08 0.14 -0.04 1.46 1.66 2daqA9 LYS 89 HD2 -0.04 0.05 -0.00 -0.04 1.69 1.65 2daqA9 LYS 89 HD3 -0.10 -0.06 0.05 -0.04 1.68 1.53 2daqA9 LYS 89 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.93 2daqA9 LYS 89 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 2daqA9 LYS 90 H 0.04 0.32 -0.09 -0.55 8.42 8.13 2daqA9 LYS 90 HA -0.00 -0.02 0.38 -0.75 4.32 3.93 2daqA9 LYS 90 HB2 0.11 0.03 0.23 -0.04 1.87 2.21 2daqA9 LYS 90 HB3 0.13 -0.03 0.09 -0.04 1.79 1.94 2daqA9 LYS 90 HG2 0.10 0.02 0.08 -0.04 1.46 1.62 2daqA9 LYS 90 HG3 0.05 -0.05 0.09 -0.04 1.46 1.50 2daqA9 LYS 90 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 2daqA9 LYS 90 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 2daqA9 LYS 90 HE2 0.07 0.08 0.07 -0.04 2.99 3.16 2daqA9 LYS 90 HE3 0.06 0.01 0.02 -0.04 2.99 3.03 2daqA9 ALA 91 H -0.10 0.50 -0.34 -0.55 8.40 7.91 2daqA9 ALA 91 HA 0.06 -0.13 0.45 -0.75 4.34 3.95 2daqA9 ALA 91 HB3 -0.41 0.02 -0.04 -0.04 1.41 0.94 2daqA9 LEU 92 H -0.58 0.68 0.20 -0.55 8.37 8.12 2daqA9 LEU 92 HA -0.42 0.02 0.36 -0.75 4.35 3.56 2daqA9 LEU 92 HB2 -0.32 -0.02 0.20 -0.04 1.64 1.46 2daqA9 LEU 92 HB3 -0.26 -0.02 0.02 -0.04 1.64 1.33 2daqA9 LEU 92 HG -1.25 0.15 -0.02 -0.04 1.64 0.49 2daqA9 LEU 92 HD13 -0.26 -0.05 -0.10 -0.04 0.93 0.48 2daqA9 LEU 92 HD23 -0.40 0.01 -0.00 -0.04 0.89 0.45 2daqA9 GLU 93 H -0.23 0.81 -0.08 -0.55 8.60 8.56 2daqA9 GLU 93 HA -0.23 -0.01 0.38 -0.75 4.29 3.68 2daqA9 GLU 93 HB2 -0.12 0.08 0.13 -0.04 2.09 2.14 2daqA9 GLU 93 HB3 -0.12 -0.02 0.01 -0.04 1.99 1.82 2daqA9 GLU 93 HG2 -0.18 -0.05 0.03 -0.04 2.34 2.10 2daqA9 GLU 93 HG3 -0.12 0.02 -0.06 -0.04 2.34 2.15 2daqA9 GLU 94 H -0.17 0.54 0.03 -0.55 8.60 8.44 2daqA9 GLU 94 HA -0.20 -0.04 0.40 -0.75 4.29 3.70 2daqA9 GLU 94 HB2 -0.12 0.17 0.36 -0.04 2.09 2.46 2daqA9 GLU 94 HB3 -0.30 -0.06 0.03 -0.04 1.99 1.62 2daqA9 GLU 94 HG2 -0.05 -0.04 0.11 -0.04 2.34 2.31 2daqA9 GLU 94 HG3 0.06 0.07 0.13 -0.04 2.34 2.56 2daqA9 ALA 95 H -0.66 1.06 -0.04 -0.55 8.40 8.21 2daqA9 ALA 95 HA -1.74 -0.09 0.29 -0.75 4.34 2.04 2daqA9 ALA 95 HB3 -0.56 0.04 -0.00 -0.04 1.41 0.85 2daqA9 ALA 96 H -0.36 0.55 -0.28 -0.55 8.40 7.76 2daqA9 ALA 96 HA -0.18 -0.01 0.42 -0.75 4.34 3.82 2daqA9 ALA 96 HB3 -0.14 -0.00 0.17 -0.04 1.41 1.39 2daqA9 LYS 97 H -0.18 0.48 0.10 -0.55 8.42 8.26 2daqA9 LYS 97 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 2daqA9 LYS 97 HB2 -0.13 0.03 0.18 -0.04 1.87 1.91 2daqA9 LYS 97 HB3 -0.11 -0.03 0.12 -0.04 1.79 1.73 2daqA9 LYS 97 HG2 -0.05 0.00 -0.00 -0.04 1.46 1.37 2daqA9 LYS 97 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.42 2daqA9 LYS 97 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.57 2daqA9 LYS 97 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.54 2daqA9 LYS 97 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2daqA9 LYS 97 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2daqA9 ARG 98 H -0.21 0.54 -0.04 -0.55 8.46 8.20 2daqA9 ARG 98 HA -0.04 -0.02 0.34 -0.75 4.34 3.86 2daqA9 ARG 98 HB2 -0.23 0.17 0.10 -0.04 1.90 1.90 2daqA9 ARG 98 HB3 0.04 -0.04 -0.04 -0.04 1.80 1.71 2daqA9 ARG 98 HG2 -0.11 0.00 0.03 -0.04 1.67 1.55 2daqA9 ARG 98 HG3 0.03 -0.05 -0.08 -0.04 1.67 1.53 2daqA9 ARG 98 HD2 0.15 -0.00 -0.04 -0.04 3.22 3.29 2daqA9 ARG 98 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2daqA9 PHE 99 H -0.04 0.62 -0.07 -0.55 8.34 8.30 2daqA9 PHE 99 HA -0.07 -0.09 0.38 -0.75 4.62 4.09 2daqA9 PHE 99 HB2 -0.32 0.06 0.19 -0.04 3.15 3.04 2daqA9 PHE 99 HB3 -0.11 0.22 0.18 -0.04 3.06 3.32 2daqA9 PHE 99 HD2 0.00 -0.02 -0.07 -0.04 7.28 7.16 2daqA9 PHE 99 HE2 0.15 0.04 -0.01 -0.04 7.38 7.53 2daqA9 PHE 99 HZ 0.12 -0.11 -0.05 -0.04 7.32 7.25 2daqA9 GLN 100 H 0.06 0.64 -0.30 -0.55 8.47 8.33 2daqA9 GLN 100 HA 0.01 -0.01 0.60 -0.75 4.36 4.21 2daqA9 GLN 100 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 2daqA9 GLN 100 HB3 0.03 -0.09 0.08 -0.04 2.02 2.00 2daqA9 GLN 100 HG2 0.21 -0.01 -0.04 -0.04 2.40 2.53 2daqA9 GLN 100 HG3 0.05 -0.08 -0.22 -0.04 2.39 2.09 2daqA9 GLN 100 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 2daqA9 GLN 100 HE22 0.07 -0.06 -0.03 -0.04 7.69 7.63 2daqA9 GLU 101 H -0.03 0.54 0.12 -0.55 8.60 8.68 2daqA9 GLU 101 HA -0.03 0.24 0.47 -0.75 4.29 4.21 2daqA9 GLU 101 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 2daqA9 GLU 101 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 2daqA9 GLU 101 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 2daqA9 GLU 101 HG3 -0.04 -0.10 -0.63 -0.04 2.34 1.53 2daqA9 LEU 102 H -0.05 0.76 0.08 -0.55 8.37 8.62 2daqA9 LEU 102 HA -0.04 -0.03 0.26 -0.75 4.35 3.79 2daqA9 LEU 102 HB2 -0.10 0.05 0.03 -0.04 1.64 1.59 2daqA9 LEU 102 HB3 -0.07 0.04 -0.06 -0.04 1.64 1.51 2daqA9 LEU 102 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2daqA9 LEU 102 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.79 2daqA9 LEU 102 HD23 0.03 0.02 -0.30 -0.04 0.89 0.60 2daqA9 LYS 103 H -0.16 0.29 -0.39 -0.55 8.42 7.60 2daqA9 LYS 103 HA -0.09 0.01 0.50 -0.75 4.32 3.98 2daqA9 LYS 103 HB2 -0.11 -0.10 0.06 -0.04 1.87 1.68 2daqA9 LYS 103 HB3 -0.25 -0.03 0.11 -0.04 1.79 1.58 2daqA9 LYS 103 HG2 -0.13 0.05 0.11 -0.04 1.46 1.45 2daqA9 LYS 103 HG3 -0.07 0.00 -0.03 -0.04 1.46 1.32 2daqA9 LYS 103 HD2 -0.27 -0.11 0.05 -0.04 1.69 1.32 2daqA9 LYS 103 HD3 -0.22 0.14 0.02 -0.04 1.68 1.58 2daqA9 LYS 103 HE2 0.09 -0.10 -0.01 -0.04 2.99 2.93 2daqA9 LYS 103 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 2daqA9 ALA 104 H -0.06 0.45 -0.32 -0.55 8.40 7.92 2daqA9 ALA 104 HA -0.03 0.00 0.77 -0.75 4.34 4.33 2daqA9 ALA 104 HB3 -0.02 -0.06 0.17 -0.04 1.41 1.46 2daqA9 SER 105 H -0.03 0.16 -0.22 -0.55 8.46 7.82 2daqA9 SER 105 HA -0.03 0.10 0.54 -0.75 4.49 4.35 2daqA9 SER 105 HB2 -0.03 0.13 0.11 -0.04 3.95 4.11 2daqA9 SER 105 HB3 -0.03 -0.12 0.05 -0.04 3.93 3.80 2daqA9 GLY 106 H -0.02 0.02 0.07 -0.55 8.43 7.95 2daqA9 GLY 106 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 2daqA9 GLY 106 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 2daqA9 PRO 107 HA -0.01 0.12 0.51 -0.51 4.44 4.54 2daqA9 PRO 107 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 2daqA9 PRO 107 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2daqA9 PRO 107 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2daqA9 PRO 107 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 2daqA9 PRO 107 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2daqA9 PRO 107 HD3 -0.01 0.11 0.20 -0.04 3.65 3.90 2daqA9 SER 108 H -0.01 0.07 0.10 -0.55 8.46 8.08 2daqA9 SER 108 HA -0.01 -0.03 0.38 -0.75 4.49 4.08 2daqA9 SER 108 HB2 -0.01 -0.07 -0.25 -0.04 3.95 3.59 2daqA9 SER 108 HB3 -0.01 0.05 0.14 -0.04 3.93 4.08 2daqA9 SER 109 H -0.01 0.24 0.02 -0.55 8.46 8.16 2daqA9 SER 109 HA -0.01 0.01 0.53 -0.75 4.49 4.27 2daqA9 SER 109 HB2 -0.01 -0.07 -0.01 -0.04 3.95 3.82 2daqA9 SER 109 HB3 -0.01 0.20 -0.52 -0.04 3.93 3.55 2daqA9 GLY 110 H -0.00 0.09 0.01 -0.55 8.43 7.98 2daqA9 GLY 110 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 2daqA9 GLY 110 HA3 0.00 0.15 0.25 -0.51 4.01 3.90