============================================================================= 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 13.076 6.289 -9.363 -99.200 -91.000 TYR 11 0.840 14.131 2.330 -2.102 -99.200 -91.000 TRP 16 1.040 -4.009 3.297 -6.458 -99.200 -91.000 TRP6 16 1.020 -5.739 3.089 -4.884 -99.200 -91.000 TYR 22 0.840 -14.290 -7.507 -7.445 -99.200 -91.000 TRP 24 1.040 -6.656 -2.601 -8.888 -99.200 -91.000 TRP6 24 1.020 -4.473 -2.893 -9.702 -99.200 -91.000 TRP 25 1.040 -4.959 -1.199 1.226 -99.200 -91.000 TRP6 25 1.020 -7.061 -1.339 2.263 -99.200 -91.000 HIS 44 0.900 9.832 -11.909 -3.112 -99.200 -91.000 PHE 49 1.000 9.035 -1.646 -5.536 -99.200 -91.000 PHE 52 1.000 2.553 1.206 6.406 -99.200 -91.000 PHE 53 1.000 0.512 -4.225 0.587 -99.200 -91.000 PHE 54 1.000 -0.319 4.211 2.322 -99.200 -91.000 HIS 57 0.900 -1.234 1.328 9.513 -99.200 -91.000 TYR 59 0.840 6.855 -2.015 7.224 -99.200 -91.000 TYR 60 0.840 2.493 -7.840 3.314 -99.200 -91.000 TRP 61 1.040 10.979 -7.621 0.977 -99.200 -91.000 TRP6 61 1.020 12.803 -6.382 0.170 -99.200 -91.000 HIS 63 0.900 6.163 -8.397 -10.078 -99.200 -91.000 PHE 68 1.000 -2.271 0.741 -13.033 -99.200 -91.000 TYR 70 0.840 -3.165 8.509 -4.432 -99.200 -91.000 PHE 77 1.000 -16.529 7.579 -6.497 -99.200 -91.000 PHE 88 1.000 -10.775 1.880 -0.305 -99.200 -91.000 PHE 99 1.000 0.463 12.308 -4.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA8 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.67 2daqA8 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.65 2daqA8 SER 2 H 0.00 0.16 0.06 -0.55 8.46 8.13 2daqA8 SER 2 HA 0.00 0.08 0.49 -0.75 4.49 4.31 2daqA8 SER 2 HB2 0.00 0.16 -0.31 -0.04 3.95 3.76 2daqA8 SER 2 HB3 0.01 -0.11 0.02 -0.04 3.93 3.80 2daqA8 SER 3 H 0.01 0.10 0.13 -0.55 8.46 8.16 2daqA8 SER 3 HA 0.01 0.13 0.59 -0.75 4.49 4.46 2daqA8 SER 3 HB2 0.01 0.04 0.03 -0.04 3.95 3.98 2daqA8 SER 3 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 2daqA8 GLY 4 H 0.01 0.05 0.05 -0.55 8.43 7.99 2daqA8 GLY 4 HA2 0.01 0.22 0.87 -0.51 4.01 4.60 2daqA8 GLY 4 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2daqA8 SER 5 H 0.00 0.19 0.14 -0.55 8.46 8.24 2daqA8 SER 5 HA 0.01 0.21 0.87 -0.75 4.49 4.83 2daqA8 SER 5 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2daqA8 SER 5 HB3 0.00 0.03 -0.00 -0.04 3.93 3.93 2daqA8 SER 6 H 0.01 0.38 0.17 -0.55 8.46 8.48 2daqA8 SER 6 HA 0.00 0.10 0.42 -0.75 4.49 4.26 2daqA8 SER 6 HB2 0.01 -0.09 -0.26 -0.04 3.95 3.56 2daqA8 SER 6 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2daqA8 GLY 7 H -0.01 0.14 0.08 -0.55 8.43 8.09 2daqA8 GLY 7 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2daqA8 GLY 7 HA3 -0.01 0.23 0.66 -0.51 4.01 4.39 2daqA8 LYS 8 H -0.08 0.13 0.11 -0.55 8.42 8.02 2daqA8 LYS 8 HA -0.01 -0.03 0.56 -0.75 4.32 4.08 2daqA8 LYS 8 HB2 -0.05 -0.06 0.16 -0.04 1.87 1.88 2daqA8 LYS 8 HB3 -0.06 0.21 0.01 -0.04 1.79 1.91 2daqA8 LYS 8 HG2 0.14 0.10 0.01 -0.04 1.46 1.67 2daqA8 LYS 8 HG3 0.05 -0.07 0.03 -0.04 1.46 1.42 2daqA8 LYS 8 HD2 0.04 0.07 0.03 -0.04 1.69 1.79 2daqA8 LYS 8 HD3 0.06 -0.09 0.03 -0.04 1.68 1.64 2daqA8 LYS 8 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 2daqA8 LYS 8 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.89 2daqA8 LEU 9 H 0.01 -0.01 0.17 -0.55 8.37 7.99 2daqA8 LEU 9 HA -0.16 0.02 0.29 -0.75 4.35 3.74 2daqA8 LEU 9 HB2 -0.35 -0.02 0.02 -0.04 1.64 1.25 2daqA8 LEU 9 HB3 -0.25 0.12 -0.02 -0.04 1.64 1.44 2daqA8 LEU 9 HG 0.01 0.03 0.08 -0.04 1.64 1.72 2daqA8 LEU 9 HD13 0.31 -0.03 0.08 -0.04 0.93 1.25 2daqA8 LEU 9 HD23 0.05 0.02 -0.08 -0.04 0.89 0.85 2daqA8 HIS 10 H -0.06 0.09 0.14 -0.55 8.41 8.04 2daqA8 HIS 10 HA -0.32 0.14 0.84 -0.75 4.63 4.54 2daqA8 HIS 10 HB2 -0.09 0.04 0.07 -0.04 3.26 3.24 2daqA8 HIS 10 HB3 -0.10 -0.02 0.06 -0.04 3.20 3.10 2daqA8 HIS 10 HD2 -0.06 -0.05 -0.03 -0.04 6.97 6.79 2daqA8 HIS 10 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2daqA8 TYR 11 H -0.31 0.05 0.08 -0.55 8.29 7.56 2daqA8 TYR 11 HA -0.15 0.08 0.13 -0.75 4.56 3.86 2daqA8 TYR 11 HB2 -0.03 -0.00 -0.01 -0.04 3.06 2.98 2daqA8 TYR 11 HB3 -0.05 -0.09 -0.01 -0.04 2.98 2.78 2daqA8 TYR 11 HD2 -0.06 0.09 -0.08 -0.04 7.15 7.05 2daqA8 TYR 11 HE2 0.02 0.04 0.11 -0.04 6.85 6.97 2daqA8 LYS 12 H 0.09 0.18 0.12 -0.55 8.42 8.25 2daqA8 LYS 12 HA 0.01 -0.00 0.37 -0.75 4.32 3.94 2daqA8 LYS 12 HB2 0.03 -0.09 -0.19 -0.04 1.87 1.58 2daqA8 LYS 12 HB3 -0.01 0.08 0.19 -0.04 1.79 2.01 2daqA8 LYS 12 HG2 -0.03 0.05 0.04 -0.04 1.46 1.47 2daqA8 LYS 12 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.42 2daqA8 LYS 12 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2daqA8 LYS 12 HD3 -0.02 -0.05 0.09 -0.04 1.68 1.66 2daqA8 LYS 12 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2daqA8 LYS 12 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 2daqA8 GLN 13 H 0.00 0.15 -0.02 -0.55 8.47 8.05 2daqA8 GLN 13 HA -0.02 0.14 0.85 -0.75 4.36 4.57 2daqA8 GLN 13 HB2 -0.00 0.21 -0.11 -0.04 2.15 2.21 2daqA8 GLN 13 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 2daqA8 GLN 13 HG2 0.04 -0.05 -0.32 -0.04 2.40 2.04 2daqA8 GLN 13 HG3 0.04 -0.01 0.06 -0.04 2.39 2.45 2daqA8 GLN 13 HE21 0.09 0.03 -0.02 -0.04 6.97 7.02 2daqA8 GLN 13 HE22 0.06 -0.05 -0.01 -0.04 7.69 7.65 2daqA8 ILE 14 H 0.05 0.19 0.18 -0.55 8.25 8.12 2daqA8 ILE 14 HA 0.06 0.09 0.82 -0.75 4.18 4.40 2daqA8 ILE 14 HB 0.25 0.05 0.20 -0.04 1.89 2.35 2daqA8 ILE 14 HG12 0.04 -0.06 0.04 -0.04 1.49 1.46 2daqA8 ILE 14 HG13 0.21 0.03 0.11 -0.04 1.21 1.51 2daqA8 ILE 14 HG23 -0.40 0.04 0.02 -0.04 0.93 0.54 2daqA8 ILE 14 HD13 0.09 0.03 -0.01 -0.04 0.88 0.94 2daqA8 VAL 15 H 0.00 1.03 0.64 -0.55 8.24 9.37 2daqA8 VAL 15 HA 0.20 0.14 0.86 -0.75 4.13 4.57 2daqA8 VAL 15 HB 0.23 -0.05 0.04 -0.04 2.12 2.29 2daqA8 VAL 15 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.87 2daqA8 VAL 15 HG23 0.10 0.02 -0.10 -0.04 0.95 0.92 2daqA8 TRP 16 H 0.52 0.40 0.34 -0.55 7.97 8.69 2daqA8 TRP 16 HA 0.25 0.14 0.83 -0.75 4.62 5.09 2daqA8 TRP 16 HB2 0.28 -0.09 0.09 -0.04 3.23 3.47 2daqA8 TRP 16 HB3 0.49 0.04 0.01 -0.04 3.23 3.73 2daqA8 TRP 16 HD1 0.15 0.06 -0.30 -0.04 7.22 7.09 2daqA8 TRP 16 HE1 -0.07 0.02 -0.09 -0.04 10.20 10.01 2daqA8 TRP 16 HE3 0.33 -0.03 -0.61 -0.04 7.59 7.23 2daqA8 TRP 16 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.37 2daqA8 TRP 16 HZ3 0.18 0.08 -0.14 -0.04 7.13 7.21 2daqA8 TRP 16 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 2daqA8 VAL 17 H 0.62 0.60 0.37 -0.55 8.24 9.28 2daqA8 VAL 17 HA 0.31 0.17 0.91 -0.75 4.13 4.77 2daqA8 VAL 17 HB -0.21 0.02 -0.17 -0.04 2.12 1.72 2daqA8 VAL 17 HG13 0.25 -0.09 -0.05 -0.04 0.97 1.04 2daqA8 VAL 17 HG23 0.23 -0.01 -0.10 -0.04 0.95 1.03 2daqA8 LYS 18 H 0.16 0.16 0.08 -0.55 8.42 8.27 2daqA8 LYS 18 HA -0.79 0.17 0.89 -0.75 4.32 3.84 2daqA8 LYS 18 HB2 -0.24 0.17 0.10 -0.04 1.87 1.86 2daqA8 LYS 18 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.81 2daqA8 LYS 18 HG2 -0.12 -0.08 -0.03 -0.04 1.46 1.18 2daqA8 LYS 18 HG3 -0.30 0.11 -0.25 -0.04 1.46 0.98 2daqA8 LYS 18 HD2 -1.62 0.11 0.13 -0.04 1.69 0.27 2daqA8 LYS 18 HD3 -0.99 -0.02 0.03 -0.04 1.68 0.65 2daqA8 LYS 18 HE2 -0.10 -0.07 -0.03 -0.04 2.99 2.74 2daqA8 LYS 18 HE3 -0.29 0.13 -0.04 -0.04 2.99 2.74 2daqA8 LEU 19 H -0.38 0.28 0.09 -0.55 8.37 7.81 2daqA8 LEU 19 HA -0.07 0.17 0.84 -0.75 4.35 4.53 2daqA8 LEU 19 HB2 -0.08 0.14 -0.10 -0.04 1.64 1.55 2daqA8 LEU 19 HB3 -0.06 -0.08 0.07 -0.04 1.64 1.53 2daqA8 LEU 19 HG 0.09 0.03 -0.24 -0.04 1.64 1.48 2daqA8 LEU 19 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 2daqA8 LEU 19 HD23 0.20 0.01 -0.47 -0.04 0.89 0.60 2daqA8 GLY 20 H -0.10 0.05 0.10 -0.55 8.43 7.94 2daqA8 GLY 20 HA2 -0.08 0.00 0.42 -0.51 4.01 3.84 2daqA8 GLY 20 HA3 -0.08 -0.02 0.31 -0.51 4.01 3.71 2daqA8 ASN 21 H -0.05 0.03 0.12 -0.55 8.53 8.08 2daqA8 ASN 21 HA 0.02 -0.05 0.38 -0.75 4.76 4.36 2daqA8 ASN 21 HB2 -0.09 0.03 -0.49 -0.04 2.88 2.29 2daqA8 ASN 21 HB3 -0.19 0.12 -0.02 -0.04 2.79 2.67 2daqA8 ASN 21 HD21 -0.02 -0.04 -0.10 -0.04 7.03 6.83 2daqA8 ASN 21 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 2daqA8 TYR 22 H 0.29 0.03 0.12 -0.55 8.29 8.17 2daqA8 TYR 22 HA -0.02 0.01 0.37 -0.75 4.56 4.17 2daqA8 TYR 22 HB2 0.05 0.02 0.06 -0.04 3.06 3.14 2daqA8 TYR 22 HB3 0.02 -0.03 0.17 -0.04 2.98 3.10 2daqA8 TYR 22 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 2daqA8 TYR 22 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 2daqA8 ARG 23 H -0.18 0.22 0.26 -0.55 8.46 8.21 2daqA8 ARG 23 HA 0.06 -0.04 0.34 -0.75 4.34 3.94 2daqA8 ARG 23 HB2 -0.27 0.30 -0.54 -0.04 1.90 1.34 2daqA8 ARG 23 HB3 -0.08 -0.08 -0.13 -0.04 1.80 1.46 2daqA8 ARG 23 HG2 -0.00 -0.13 0.17 -0.04 1.67 1.67 2daqA8 ARG 23 HG3 -0.29 0.11 0.19 -0.04 1.67 1.64 2daqA8 ARG 23 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 2daqA8 ARG 23 HD3 0.02 -0.09 0.02 -0.04 3.22 3.13 2daqA8 TRP 24 H 0.28 0.24 0.17 -0.55 7.97 8.12 2daqA8 TRP 24 HA 0.25 0.31 0.75 -0.75 4.62 5.17 2daqA8 TRP 24 HB2 -0.21 -0.08 -0.02 -0.04 3.23 2.87 2daqA8 TRP 24 HB3 0.09 -0.01 0.02 -0.04 3.23 3.29 2daqA8 TRP 24 HD1 -0.09 -0.17 -0.35 -0.04 7.22 6.58 2daqA8 TRP 24 HE1 -0.06 -0.08 -0.02 -0.04 10.20 9.99 2daqA8 TRP 24 HE3 0.26 -0.05 -0.21 -0.04 7.59 7.55 2daqA8 TRP 24 HZ2 0.01 -0.05 -0.02 -0.04 7.44 7.34 2daqA8 TRP 24 HZ3 0.34 0.23 -0.15 -0.04 7.13 7.51 2daqA8 TRP 24 HH2 0.27 0.03 -0.05 -0.04 7.19 7.39 2daqA8 TRP 25 H 0.70 0.47 0.30 -0.55 7.97 8.89 2daqA8 TRP 25 HA 0.65 0.20 1.01 -0.75 4.62 5.72 2daqA8 TRP 25 HB2 0.27 -0.04 -0.09 -0.04 3.23 3.33 2daqA8 TRP 25 HB3 0.20 -0.01 0.02 -0.04 3.23 3.39 2daqA8 TRP 25 HD1 -0.02 0.12 -0.10 -0.04 7.22 7.18 2daqA8 TRP 25 HE1 0.16 0.36 0.06 -0.04 10.20 10.74 2daqA8 TRP 25 HE3 0.31 0.03 -0.00 -0.04 7.59 7.89 2daqA8 TRP 25 HZ2 0.17 -0.03 -0.16 -0.04 7.44 7.38 2daqA8 TRP 25 HZ3 0.28 -0.06 0.04 -0.04 7.13 7.35 2daqA8 TRP 25 HH2 0.23 -0.28 -0.20 -0.04 7.19 6.90 2daqA8 PRO 26 HA -0.64 0.14 0.65 -0.51 4.44 4.08 2daqA8 PRO 26 HB2 -0.28 0.04 -0.02 -0.04 2.28 1.98 2daqA8 PRO 26 HB3 -1.29 0.06 0.05 -0.04 2.02 0.80 2daqA8 PRO 26 HG2 -0.64 -0.03 -0.10 -0.04 2.03 1.23 2daqA8 PRO 26 HG3 -0.70 0.05 0.01 -0.04 2.03 1.35 2daqA8 PRO 26 HD2 -2.03 0.06 0.22 -0.04 3.68 1.88 2daqA8 PRO 26 HD3 -0.13 0.17 0.23 -0.04 3.65 3.88 2daqA8 ALA 27 H -0.18 0.80 0.51 -0.55 8.40 8.98 2daqA8 ALA 27 HA -1.07 -0.01 0.74 -0.75 4.34 3.25 2daqA8 ALA 27 HB3 -0.46 -0.03 -0.16 -0.04 1.41 0.72 2daqA8 GLU 28 H -0.46 0.46 0.29 -0.55 8.60 8.35 2daqA8 GLU 28 HA -0.00 0.30 1.19 -0.75 4.29 5.03 2daqA8 GLU 28 HB2 0.26 0.00 -0.09 -0.04 2.09 2.22 2daqA8 GLU 28 HB3 0.07 -0.05 0.07 -0.04 1.99 2.04 2daqA8 GLU 28 HG2 0.03 0.12 -0.21 -0.04 2.34 2.23 2daqA8 GLU 28 HG3 0.06 -0.03 -0.20 -0.04 2.34 2.13 2daqA8 ILE 29 H -0.00 0.67 0.28 -0.55 8.25 8.65 2daqA8 ILE 29 HA 0.07 0.03 0.56 -0.75 4.18 4.09 2daqA8 ILE 29 HB -0.13 0.01 0.09 -0.04 1.89 1.81 2daqA8 ILE 29 HG12 0.03 0.02 -0.08 -0.04 1.49 1.43 2daqA8 ILE 29 HG13 -0.01 -0.00 0.00 -0.04 1.21 1.17 2daqA8 ILE 29 HG23 -0.47 0.08 -0.22 -0.04 0.93 0.28 2daqA8 ILE 29 HD13 -0.45 0.00 -0.15 -0.04 0.88 0.24 2daqA8 CYS 30 H 0.08 0.72 0.56 -0.55 8.50 9.31 2daqA8 CYS 30 HA -0.01 0.09 0.94 -0.75 4.58 4.85 2daqA8 CYS 30 HB2 0.08 -0.02 -0.12 -0.04 2.97 2.86 2daqA8 CYS 30 HB3 -0.06 -0.03 0.09 -0.04 2.97 2.93 2daqA8 ASN 31 H -0.20 0.06 0.22 -0.55 8.53 8.07 2daqA8 ASN 31 HA -0.96 0.35 0.94 -0.75 4.76 4.33 2daqA8 ASN 31 HB2 -0.33 -0.08 0.13 -0.04 2.88 2.56 2daqA8 ASN 31 HB3 -0.58 -0.01 0.14 -0.04 2.79 2.29 2daqA8 ASN 31 HD21 -0.65 0.01 0.04 -0.04 7.03 6.39 2daqA8 ASN 31 HD22 -0.25 0.04 -0.00 -0.04 7.74 7.49 2daqA8 PRO 32 HA -0.03 0.12 0.48 -0.51 4.44 4.50 2daqA8 PRO 32 HB2 0.21 0.05 -0.00 -0.04 2.28 2.49 2daqA8 PRO 32 HB3 0.42 0.12 0.09 -0.04 2.02 2.61 2daqA8 PRO 32 HG2 0.13 0.02 0.07 -0.04 2.03 2.21 2daqA8 PRO 32 HG3 0.32 0.15 0.11 -0.04 2.03 2.57 2daqA8 PRO 32 HD2 -0.38 0.03 0.25 -0.04 3.68 3.54 2daqA8 PRO 32 HD3 -0.22 0.25 0.30 -0.04 3.65 3.94 2daqA8 ARG 33 H -0.15 0.03 -0.18 -0.55 8.46 7.61 2daqA8 ARG 33 HA -0.03 0.21 0.61 -0.75 4.34 4.38 2daqA8 ARG 33 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.71 2daqA8 ARG 33 HB3 -0.04 0.03 0.06 -0.04 1.80 1.81 2daqA8 ARG 33 HG2 -0.01 -0.07 -0.08 -0.04 1.67 1.47 2daqA8 ARG 33 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2daqA8 ARG 33 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2daqA8 ARG 33 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2daqA8 SER 34 H -0.16 -0.05 -0.46 -0.55 8.46 7.24 2daqA8 SER 34 HA -0.10 0.15 0.64 -0.75 4.49 4.42 2daqA8 SER 34 HB2 -0.13 -0.00 0.06 -0.04 3.95 3.84 2daqA8 SER 34 HB3 -0.17 -0.09 0.22 -0.04 3.93 3.85 2daqA8 VAL 35 H -0.21 0.25 0.07 -0.55 8.24 7.80 2daqA8 VAL 35 HA -0.44 -0.00 0.29 -0.75 4.13 3.22 2daqA8 VAL 35 HB -0.74 -0.04 0.06 -0.04 2.12 1.37 2daqA8 VAL 35 HG13 -0.36 0.02 -0.02 -0.04 0.97 0.58 2daqA8 VAL 35 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.62 2daqA8 PRO 36 HA -0.06 0.23 0.56 -0.51 4.44 4.66 2daqA8 PRO 36 HB2 -0.02 -0.14 0.06 -0.04 2.28 2.14 2daqA8 PRO 36 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 2daqA8 PRO 36 HG2 -0.05 -0.03 0.08 -0.04 2.03 1.98 2daqA8 PRO 36 HG3 -0.02 0.10 0.08 -0.04 2.03 2.16 2daqA8 PRO 36 HD2 -0.61 0.03 0.19 -0.04 3.68 3.25 2daqA8 PRO 36 HD3 -0.43 0.16 0.18 -0.04 3.65 3.51 2daqA8 LEU 37 H -0.02 0.20 0.16 -0.55 8.37 8.17 2daqA8 LEU 37 HA 0.02 0.13 0.32 -0.75 4.35 4.07 2daqA8 LEU 37 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 2daqA8 LEU 37 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2daqA8 LEU 37 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2daqA8 LEU 37 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 2daqA8 LEU 37 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 2daqA8 ASN 38 H 0.00 0.02 -0.39 -0.55 8.53 7.62 2daqA8 ASN 38 HA 0.02 0.05 0.25 -0.75 4.76 4.33 2daqA8 ASN 38 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 2daqA8 ASN 38 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.76 2daqA8 ASN 38 HD21 0.05 0.03 -0.26 -0.04 7.03 6.81 2daqA8 ASN 38 HD22 0.03 0.00 -0.06 -0.04 7.74 7.68 2daqA8 ILE 39 H -0.00 0.25 -0.26 -0.55 8.25 7.70 2daqA8 ILE 39 HA 0.15 0.04 0.40 -0.75 4.18 4.02 2daqA8 ILE 39 HB -0.09 0.08 0.01 -0.04 1.89 1.85 2daqA8 ILE 39 HG12 -0.15 -0.01 0.06 -0.04 1.49 1.35 2daqA8 ILE 39 HG13 -0.30 -0.07 0.01 -0.04 1.21 0.81 2daqA8 ILE 39 HG23 0.07 0.01 -0.22 -0.04 0.93 0.75 2daqA8 ILE 39 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 2daqA8 GLN 40 H 0.11 0.31 -0.15 -0.55 8.47 8.19 2daqA8 GLN 40 HA 0.53 0.01 0.25 -0.75 4.36 4.40 2daqA8 GLN 40 HB2 0.08 -0.06 0.11 -0.04 2.15 2.24 2daqA8 GLN 40 HB3 0.12 -0.02 -0.05 -0.04 2.02 2.02 2daqA8 GLN 40 HG2 0.21 -0.06 0.01 -0.04 2.40 2.51 2daqA8 GLN 40 HG3 0.05 0.01 -0.31 -0.04 2.39 2.11 2daqA8 GLN 40 HE21 -0.01 0.15 -0.19 -0.04 6.97 6.88 2daqA8 GLN 40 HE22 0.01 -0.15 0.01 -0.04 7.69 7.51 2daqA8 GLY 41 H 0.06 0.81 -0.22 -0.55 8.43 8.54 2daqA8 GLY 41 HA2 -0.02 -0.10 0.25 -0.51 4.01 3.63 2daqA8 GLY 41 HA3 0.01 -0.04 0.21 -0.51 4.01 3.68 2daqA8 LEU 42 H 0.08 0.63 -0.51 -0.55 8.37 8.03 2daqA8 LEU 42 HA -0.07 -0.18 0.39 -0.75 4.35 3.74 2daqA8 LEU 42 HB2 0.11 0.04 0.06 -0.04 1.64 1.81 2daqA8 LEU 42 HB3 -0.02 -0.11 0.02 -0.04 1.64 1.49 2daqA8 LEU 42 HG 0.14 0.16 0.21 -0.04 1.64 2.12 2daqA8 LEU 42 HD13 0.38 -0.07 -0.02 -0.04 0.93 1.18 2daqA8 LEU 42 HD23 0.08 -0.05 0.04 -0.04 0.89 0.92 2daqA8 LYS 43 H -0.14 -0.03 0.26 -0.55 8.42 7.96 2daqA8 LYS 43 HA -0.26 0.18 0.68 -0.75 4.32 4.17 2daqA8 LYS 43 HB2 -0.09 -0.04 0.11 -0.04 1.87 1.82 2daqA8 LYS 43 HB3 -0.09 0.06 0.16 -0.04 1.79 1.88 2daqA8 LYS 43 HG2 -0.05 -0.04 0.12 -0.04 1.46 1.45 2daqA8 LYS 43 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.28 2daqA8 LYS 43 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 2daqA8 LYS 43 HD3 -0.04 0.04 0.07 -0.04 1.68 1.70 2daqA8 LYS 43 HE2 -0.05 -0.00 0.12 -0.04 2.99 3.01 2daqA8 LYS 43 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 2daqA8 HIS 44 H -0.20 0.33 0.23 -0.55 8.41 8.22 2daqA8 HIS 44 HA -0.13 -0.01 0.33 -0.75 4.63 4.07 2daqA8 HIS 44 HB2 -0.45 0.10 -0.61 -0.04 3.26 2.27 2daqA8 HIS 44 HB3 -0.13 0.11 -0.04 -0.04 3.20 3.09 2daqA8 HIS 44 HD2 0.21 -0.09 -0.26 -0.04 6.97 6.77 2daqA8 HIS 44 HE1 -0.02 -0.05 0.05 -0.04 7.75 7.68 2daqA8 ASP 45 H -0.21 0.06 0.09 -0.55 8.40 7.78 2daqA8 ASP 45 HA -0.07 0.15 0.59 -0.75 4.63 4.55 2daqA8 ASP 45 HB2 -0.15 0.00 0.11 -0.04 2.71 2.63 2daqA8 ASP 45 HB3 -0.02 -0.13 -0.05 -0.04 2.70 2.46 2daqA8 LEU 46 H 0.01 0.06 0.14 -0.55 8.37 8.03 2daqA8 LEU 46 HA 0.08 0.18 0.38 -0.75 4.35 4.24 2daqA8 LEU 46 HB2 0.03 0.03 0.12 -0.04 1.64 1.79 2daqA8 LEU 46 HB3 0.04 -0.13 0.19 -0.04 1.64 1.70 2daqA8 LEU 46 HG 0.09 0.04 -0.24 -0.04 1.64 1.49 2daqA8 LEU 46 HD13 0.10 0.03 -0.02 -0.04 0.93 1.00 2daqA8 LEU 46 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2daqA8 GLY 47 H 0.07 -0.03 0.00 -0.55 8.43 7.92 2daqA8 GLY 47 HA2 0.12 0.04 0.29 -0.51 4.01 3.95 2daqA8 GLY 47 HA3 0.08 -0.10 0.28 -0.51 4.01 3.76 2daqA8 ASP 48 H 0.09 -0.15 -0.36 -0.55 8.40 7.43 2daqA8 ASP 48 HA -0.11 -0.04 0.11 -0.75 4.63 3.84 2daqA8 ASP 48 HB2 0.41 0.24 -0.16 -0.04 2.71 3.15 2daqA8 ASP 48 HB3 0.38 -0.04 -0.37 -0.04 2.70 2.63 2daqA8 PHE 49 H -0.72 0.30 0.23 -0.55 8.34 7.60 2daqA8 PHE 49 HA 0.12 0.26 0.95 -0.75 4.62 5.19 2daqA8 PHE 49 HB2 0.09 0.10 0.07 -0.04 3.15 3.37 2daqA8 PHE 49 HB3 0.09 0.09 0.03 -0.04 3.06 3.22 2daqA8 PHE 49 HD2 0.02 0.08 -0.23 -0.04 7.28 7.11 2daqA8 PHE 49 HE2 0.04 -0.15 -0.07 -0.04 7.38 7.16 2daqA8 PHE 49 HZ 0.05 -0.13 -0.03 -0.04 7.32 7.16 2daqA8 PRO 50 HA -0.64 0.24 0.53 -0.51 4.44 4.06 2daqA8 PRO 50 HB2 -0.34 -0.08 -0.19 -0.04 2.28 1.62 2daqA8 PRO 50 HB3 -1.12 0.04 -0.12 -0.04 2.02 0.79 2daqA8 PRO 50 HG2 -0.28 -0.09 -0.63 -0.04 2.03 0.99 2daqA8 PRO 50 HG3 -0.67 0.05 -0.17 -0.04 2.03 1.19 2daqA8 PRO 50 HD2 0.08 0.18 0.19 -0.04 3.68 4.09 2daqA8 PRO 50 HD3 -0.68 0.22 0.17 -0.04 3.65 3.32 2daqA8 VAL 51 H 0.05 0.40 0.40 -0.55 8.24 8.55 2daqA8 VAL 51 HA 0.14 0.03 1.00 -0.75 4.13 4.55 2daqA8 VAL 51 HB 0.13 -0.01 -0.19 -0.04 2.12 2.00 2daqA8 VAL 51 HG13 0.43 0.09 -0.26 -0.04 0.97 1.19 2daqA8 VAL 51 HG23 0.38 -0.02 -0.04 -0.04 0.95 1.23 2daqA8 PHE 52 H 0.15 0.61 0.26 -0.55 8.34 8.80 2daqA8 PHE 52 HA -0.10 0.26 0.87 -0.75 4.62 4.90 2daqA8 PHE 52 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.08 2daqA8 PHE 52 HB3 -0.16 0.05 0.17 -0.04 3.06 3.09 2daqA8 PHE 52 HD2 -0.77 -0.03 -0.22 -0.04 7.28 6.22 2daqA8 PHE 52 HE2 -0.17 -0.00 -0.16 -0.04 7.38 7.01 2daqA8 PHE 52 HZ -1.09 0.03 -0.09 -0.04 7.32 6.13 2daqA8 PHE 53 H -0.24 0.67 0.32 -0.55 8.34 8.53 2daqA8 PHE 53 HA -0.23 0.16 0.81 -0.75 4.62 4.60 2daqA8 PHE 53 HB2 -0.26 -0.04 0.25 -0.04 3.15 3.06 2daqA8 PHE 53 HB3 -0.18 0.03 0.05 -0.04 3.06 2.92 2daqA8 PHE 53 HD2 -0.10 0.00 -0.12 -0.04 7.28 7.03 2daqA8 PHE 53 HE2 0.10 0.00 -0.15 -0.04 7.38 7.29 2daqA8 PHE 53 HZ 0.06 0.01 -0.14 -0.04 7.32 7.21 2daqA8 PHE 54 H -0.27 0.37 0.31 -0.55 8.34 8.19 2daqA8 PHE 54 HA 0.13 0.04 0.36 -0.75 4.62 4.40 2daqA8 PHE 54 HB2 0.10 0.07 0.10 -0.04 3.15 3.38 2daqA8 PHE 54 HB3 0.11 -0.02 0.20 -0.04 3.06 3.30 2daqA8 PHE 54 HD2 0.03 -0.01 -0.23 -0.04 7.28 7.03 2daqA8 PHE 54 HE2 -0.12 0.03 -0.15 -0.04 7.38 7.09 2daqA8 PHE 54 HZ -0.08 0.02 -0.12 -0.04 7.32 7.10 2daqA8 GLY 55 H 0.62 0.19 0.06 -0.55 8.43 8.75 2daqA8 GLY 55 HA2 0.38 0.05 0.30 -0.51 4.01 4.23 2daqA8 GLY 55 HA3 0.68 0.05 0.38 -0.51 4.01 4.61 2daqA8 SER 56 H 0.24 0.69 -0.31 -0.55 8.46 8.54 2daqA8 SER 56 HA -0.03 0.08 0.51 -0.75 4.49 4.30 2daqA8 SER 56 HB2 -0.25 -0.03 0.04 -0.04 3.95 3.67 2daqA8 SER 56 HB3 -0.12 0.01 -0.04 -0.04 3.93 3.74 2daqA8 HIS 57 H -0.05 0.57 -0.04 -0.55 8.41 8.34 2daqA8 HIS 57 HA -1.16 -0.02 0.25 -0.75 4.63 2.94 2daqA8 HIS 57 HB2 0.00 0.26 0.04 -0.04 3.26 3.52 2daqA8 HIS 57 HB3 0.17 -0.05 0.09 -0.04 3.20 3.36 2daqA8 HIS 57 HD2 0.20 0.00 -0.05 -0.04 6.97 7.08 2daqA8 HIS 57 HE1 0.23 -0.09 -0.00 -0.04 7.75 7.84 2daqA8 ASP 58 H -0.72 0.18 0.17 -0.55 8.40 7.48 2daqA8 ASP 58 HA -0.46 0.17 0.78 -0.75 4.63 4.37 2daqA8 ASP 58 HB2 -0.45 -0.05 -0.08 -0.04 2.71 2.09 2daqA8 ASP 58 HB3 -0.57 0.06 0.03 -0.04 2.70 2.18 2daqA8 TYR 59 H -0.37 0.15 0.16 -0.55 8.29 7.68 2daqA8 TYR 59 HA -0.18 0.42 0.96 -0.75 4.56 5.01 2daqA8 TYR 59 HB2 -0.17 -0.00 0.07 -0.04 3.06 2.91 2daqA8 TYR 59 HB3 -0.15 0.02 -0.02 -0.04 2.98 2.79 2daqA8 TYR 59 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 2daqA8 TYR 59 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 2daqA8 TYR 60 H 0.07 0.35 0.37 -0.55 8.29 8.53 2daqA8 TYR 60 HA 0.05 0.13 0.63 -0.75 4.56 4.61 2daqA8 TYR 60 HB2 0.02 -0.01 -0.08 -0.04 3.06 2.96 2daqA8 TYR 60 HB3 -0.03 0.04 -0.07 -0.04 2.98 2.87 2daqA8 TYR 60 HD2 -0.91 -0.02 -0.05 -0.04 7.15 6.14 2daqA8 TYR 60 HE2 -0.48 -0.04 -0.07 -0.04 6.85 6.21 2daqA8 TRP 61 H 0.36 0.19 0.08 -0.55 7.97 8.05 2daqA8 TRP 61 HA 0.13 0.28 0.66 -0.75 4.62 4.94 2daqA8 TRP 61 HB2 -0.29 -0.01 0.04 -0.04 3.23 2.93 2daqA8 TRP 61 HB3 0.15 -0.01 -0.20 -0.04 3.23 3.13 2daqA8 TRP 61 HD1 -0.01 -0.10 -0.14 -0.04 7.22 6.93 2daqA8 TRP 61 HE1 0.01 0.12 -0.38 -0.04 10.20 9.92 2daqA8 TRP 61 HE3 0.14 -0.05 -0.61 -0.04 7.59 7.03 2daqA8 TRP 61 HZ2 0.03 -0.07 -0.09 -0.04 7.44 7.27 2daqA8 TRP 61 HZ3 0.15 0.31 0.06 -0.04 7.13 7.61 2daqA8 TRP 61 HH2 0.10 -0.09 -0.01 -0.04 7.19 7.15 2daqA8 VAL 62 H 0.07 0.60 0.23 -0.55 8.24 8.59 2daqA8 VAL 62 HA 0.20 0.08 0.87 -0.75 4.13 4.53 2daqA8 VAL 62 HB 0.21 -0.03 0.02 -0.04 2.12 2.27 2daqA8 VAL 62 HG13 0.23 0.07 -0.39 -0.04 0.97 0.84 2daqA8 VAL 62 HG23 0.14 0.03 -0.01 -0.04 0.95 1.07 2daqA8 HIS 63 H 0.20 0.09 0.11 -0.55 8.41 8.27 2daqA8 HIS 63 HA -0.19 0.04 0.37 -0.75 4.63 4.10 2daqA8 HIS 63 HB2 -0.03 -0.07 0.20 -0.04 3.26 3.32 2daqA8 HIS 63 HB3 -0.04 -0.01 0.13 -0.04 3.20 3.24 2daqA8 HIS 63 HD2 0.03 -0.09 -0.09 -0.04 6.97 6.77 2daqA8 HIS 63 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2daqA8 GLN 64 H -0.07 0.11 0.17 -0.55 8.47 8.14 2daqA8 GLN 64 HA 0.05 0.24 0.97 -0.75 4.36 4.87 2daqA8 GLN 64 HB2 0.10 0.03 0.13 -0.04 2.15 2.36 2daqA8 GLN 64 HB3 0.29 0.08 0.05 -0.04 2.02 2.40 2daqA8 GLN 64 HG2 0.05 -0.02 0.05 -0.04 2.40 2.44 2daqA8 GLN 64 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.34 2daqA8 GLN 64 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2daqA8 GLN 64 HE22 0.01 -0.03 -0.11 -0.04 7.69 7.52 2daqA8 GLY 65 H 0.02 0.21 0.15 -0.55 8.43 8.28 2daqA8 GLY 65 HA2 -0.05 0.09 0.38 -0.51 4.01 3.92 2daqA8 GLY 65 HA3 -0.10 0.18 0.77 -0.51 4.01 4.36 2daqA8 ARG 66 H -0.10 0.10 -0.47 -0.55 8.46 7.44 2daqA8 ARG 66 HA 0.22 0.16 0.53 -0.75 4.34 4.50 2daqA8 ARG 66 HB2 0.13 0.01 -0.09 -0.04 1.90 1.91 2daqA8 ARG 66 HB3 0.22 -0.03 -0.03 -0.04 1.80 1.93 2daqA8 ARG 66 HG2 0.17 0.02 -0.09 -0.04 1.67 1.72 2daqA8 ARG 66 HG3 0.51 -0.02 -0.06 -0.04 1.67 2.05 2daqA8 ARG 66 HD2 0.13 0.04 0.00 -0.04 3.22 3.35 2daqA8 ARG 66 HD3 0.13 0.00 0.05 -0.04 3.22 3.36 2daqA8 VAL 67 H 0.18 -0.13 -0.14 -0.55 8.24 7.60 2daqA8 VAL 67 HA 0.49 0.34 0.85 -0.75 4.13 5.06 2daqA8 VAL 67 HB 0.29 0.21 0.07 -0.04 2.12 2.65 2daqA8 VAL 67 HG13 0.28 -0.03 -0.08 -0.04 0.97 1.10 2daqA8 VAL 67 HG23 0.22 -0.05 -0.15 -0.04 0.95 0.93 2daqA8 PHE 68 H 0.60 0.14 0.22 -0.55 8.34 8.75 2daqA8 PHE 68 HA 0.13 0.26 0.91 -0.75 4.62 5.17 2daqA8 PHE 68 HB2 0.10 -0.07 0.03 -0.04 3.15 3.18 2daqA8 PHE 68 HB3 0.12 0.07 -0.13 -0.04 3.06 3.08 2daqA8 PHE 68 HD2 -0.05 0.04 -0.15 -0.04 7.28 7.08 2daqA8 PHE 68 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 2daqA8 PHE 68 HZ -0.09 -0.03 -0.03 -0.04 7.32 7.13 2daqA8 PRO 69 HA 0.23 0.17 0.64 -0.51 4.44 4.97 2daqA8 PRO 69 HB2 0.14 0.03 -0.04 -0.04 2.28 2.37 2daqA8 PRO 69 HB3 0.11 0.05 0.07 -0.04 2.02 2.20 2daqA8 PRO 69 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 2daqA8 PRO 69 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2daqA8 PRO 69 HD2 0.17 0.07 0.19 -0.04 3.68 4.08 2daqA8 PRO 69 HD3 -0.15 0.18 0.23 -0.04 3.65 3.87 2daqA8 TYR 70 H 0.35 0.46 0.26 -0.55 8.29 8.80 2daqA8 TYR 70 HA 0.32 0.03 0.63 -0.75 4.56 4.78 2daqA8 TYR 70 HB2 -0.12 -0.08 -0.13 -0.04 3.06 2.69 2daqA8 TYR 70 HB3 0.11 0.07 0.06 -0.04 2.98 3.17 2daqA8 TYR 70 HD2 -0.63 -0.09 -0.27 -0.04 7.15 6.12 2daqA8 TYR 70 HE2 -0.53 -0.07 -0.06 -0.04 6.85 6.15 2daqA8 VAL 71 H -0.12 0.11 0.14 -0.55 8.24 7.82 2daqA8 VAL 71 HA 0.13 0.13 0.57 -0.75 4.13 4.20 2daqA8 VAL 71 HB -0.10 0.05 -0.07 -0.04 2.12 1.97 2daqA8 VAL 71 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2daqA8 VAL 71 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 2daqA8 GLU 72 H 0.03 0.03 0.04 -0.55 8.60 8.15 2daqA8 GLU 72 HA -0.26 0.28 0.98 -0.75 4.29 4.53 2daqA8 GLU 72 HB2 0.14 0.04 0.00 -0.04 2.09 2.23 2daqA8 GLU 72 HB3 0.12 -0.08 0.11 -0.04 1.99 2.10 2daqA8 GLU 72 HG2 -0.65 0.05 -0.03 -0.04 2.34 1.68 2daqA8 GLU 72 HG3 0.24 0.03 -0.05 -0.04 2.34 2.52 2daqA8 GLY 73 H 0.05 0.10 0.10 -0.55 8.43 8.13 2daqA8 GLY 73 HA2 0.00 0.10 0.44 -0.51 4.01 4.05 2daqA8 GLY 73 HA3 0.02 0.01 0.40 -0.51 4.01 3.94 2daqA8 ASP 74 H -0.04 0.76 0.06 -0.55 8.40 8.62 2daqA8 ASP 74 HA -0.03 -0.01 0.48 -0.75 4.63 4.31 2daqA8 ASP 74 HB2 -0.04 -0.12 -0.50 -0.04 2.71 2.01 2daqA8 ASP 74 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.59 2daqA8 LYS 75 H -0.02 0.05 0.06 -0.55 8.42 7.96 2daqA8 LYS 75 HA -0.01 0.02 0.32 -0.75 4.32 3.89 2daqA8 LYS 75 HB2 -0.05 -0.01 -0.36 -0.04 1.87 1.40 2daqA8 LYS 75 HB3 -0.04 0.00 0.02 -0.04 1.79 1.73 2daqA8 LYS 75 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.39 2daqA8 LYS 75 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 2daqA8 LYS 75 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.55 2daqA8 LYS 75 HD3 -0.10 0.00 -0.05 -0.04 1.68 1.49 2daqA8 LYS 75 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.87 2daqA8 LYS 75 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.88 2daqA8 SER 76 H 0.04 0.10 0.00 -0.55 8.46 8.05 2daqA8 SER 76 HA 0.03 0.12 0.50 -0.75 4.49 4.39 2daqA8 SER 76 HB2 0.02 0.04 0.03 -0.04 3.95 3.99 2daqA8 SER 76 HB3 0.00 0.20 -0.02 -0.04 3.93 4.08 2daqA8 PHE 77 H 0.16 0.16 0.01 -0.55 8.34 8.11 2daqA8 PHE 77 HA 0.01 0.25 0.87 -0.75 4.62 5.00 2daqA8 PHE 77 HB2 -0.02 0.00 -0.04 -0.04 3.15 3.05 2daqA8 PHE 77 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2daqA8 PHE 77 HD2 0.00 0.07 0.06 -0.04 7.28 7.37 2daqA8 PHE 77 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2daqA8 PHE 77 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 2daqA8 ALA 78 H -0.13 0.09 0.10 -0.55 8.40 7.92 2daqA8 ALA 78 HA 0.11 -0.02 0.34 -0.75 4.34 4.02 2daqA8 ALA 78 HB3 0.18 0.02 0.02 -0.04 1.41 1.59 2daqA8 GLU 79 H -0.47 0.08 -0.10 -0.55 8.60 7.56 2daqA8 GLU 79 HA -0.05 0.15 0.76 -0.75 4.29 4.40 2daqA8 GLU 79 HB2 -0.27 -0.06 -0.08 -0.04 2.09 1.63 2daqA8 GLU 79 HB3 -0.12 0.04 0.11 -0.04 1.99 1.98 2daqA8 GLU 79 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.23 2daqA8 GLU 79 HG3 -0.08 0.26 -0.28 -0.04 2.34 2.20 2daqA8 GLY 80 H 0.03 0.06 -0.07 -0.55 8.43 7.90 2daqA8 GLY 80 HA2 -0.05 0.12 0.49 -0.51 4.01 4.06 2daqA8 GLY 80 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 2daqA8 GLN 81 H 0.00 0.10 0.15 -0.55 8.47 8.18 2daqA8 GLN 81 HA 0.00 0.16 0.74 -0.75 4.36 4.50 2daqA8 GLN 81 HB2 0.01 -0.06 0.16 -0.04 2.15 2.22 2daqA8 GLN 81 HB3 0.01 0.16 0.01 -0.04 2.02 2.16 2daqA8 GLN 81 HG2 0.01 0.02 0.04 -0.04 2.40 2.42 2daqA8 GLN 81 HG3 0.00 0.02 0.06 -0.04 2.39 2.44 2daqA8 GLN 81 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 2daqA8 GLN 81 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2daqA8 THR 82 H 0.01 0.13 0.14 -0.55 8.28 8.02 2daqA8 THR 82 HA 0.04 0.01 0.44 -0.75 4.39 4.12 2daqA8 THR 82 HB 0.02 0.04 0.03 -0.04 4.32 4.38 2daqA8 THR 82 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 2daqA8 SER 83 H 0.03 -0.02 0.02 -0.55 8.46 7.95 2daqA8 SER 83 HA 0.02 0.21 0.71 -0.75 4.49 4.68 2daqA8 SER 83 HB2 0.03 0.09 -0.21 -0.04 3.95 3.82 2daqA8 SER 83 HB3 0.03 -0.12 0.14 -0.04 3.93 3.94 2daqA8 ILE 84 H 0.04 0.12 0.11 -0.55 8.25 7.97 2daqA8 ILE 84 HA 0.03 0.08 0.47 -0.75 4.18 4.00 2daqA8 ILE 84 HB 0.02 0.28 0.07 -0.04 1.89 2.22 2daqA8 ILE 84 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 2daqA8 ILE 84 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 2daqA8 ILE 84 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.84 2daqA8 ILE 84 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 2daqA8 ASN 85 H 0.03 0.22 0.07 -0.55 8.53 8.30 2daqA8 ASN 85 HA 0.03 0.08 0.40 -0.75 4.76 4.52 2daqA8 ASN 85 HB2 0.03 -0.02 -0.27 -0.04 2.88 2.58 2daqA8 ASN 85 HB3 0.05 -0.02 0.40 -0.04 2.79 3.18 2daqA8 ASN 85 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2daqA8 ASN 85 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2daqA8 LYS 86 H 0.07 0.57 -0.01 -0.55 8.42 8.50 2daqA8 LYS 86 HA 0.12 -0.05 0.40 -0.75 4.32 4.04 2daqA8 LYS 86 HB2 0.06 0.20 -0.33 -0.04 1.87 1.77 2daqA8 LYS 86 HB3 0.09 -0.10 -0.00 -0.04 1.79 1.74 2daqA8 LYS 86 HG2 0.07 -0.07 -0.03 -0.04 1.46 1.39 2daqA8 LYS 86 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.37 2daqA8 LYS 86 HD2 0.07 0.12 -0.13 -0.04 1.69 1.71 2daqA8 LYS 86 HD3 0.12 -0.11 -0.05 -0.04 1.68 1.60 2daqA8 LYS 86 HE2 0.12 -0.08 0.09 -0.04 2.99 3.08 2daqA8 LYS 86 HE3 0.07 0.07 0.03 -0.04 2.99 3.13 2daqA8 THR 87 H 0.23 0.08 0.15 -0.55 8.28 8.20 2daqA8 THR 87 HA 0.22 0.29 0.77 -0.75 4.39 4.92 2daqA8 THR 87 HB 0.38 -0.05 0.15 -0.04 4.32 4.76 2daqA8 THR 87 HG23 0.34 0.03 -0.13 -0.04 1.22 1.42 2daqA8 PHE 88 H 0.56 0.10 0.14 -0.55 8.34 8.59 2daqA8 PHE 88 HA -0.65 0.15 0.39 -0.75 4.62 3.75 2daqA8 PHE 88 HB2 0.20 0.05 0.18 -0.04 3.15 3.54 2daqA8 PHE 88 HB3 0.04 -0.10 0.13 -0.04 3.06 3.09 2daqA8 PHE 88 HD2 -0.42 -0.03 0.01 -0.04 7.28 6.80 2daqA8 PHE 88 HE2 0.04 0.05 0.04 -0.04 7.38 7.47 2daqA8 PHE 88 HZ 0.14 0.03 0.02 -0.04 7.32 7.47 2daqA8 LYS 89 H 0.18 0.07 -0.21 -0.55 8.42 7.90 2daqA8 LYS 89 HA -0.17 0.13 0.39 -0.75 4.32 3.91 2daqA8 LYS 89 HB2 0.08 -0.10 0.01 -0.04 1.87 1.82 2daqA8 LYS 89 HB3 0.01 0.11 -0.09 -0.04 1.79 1.78 2daqA8 LYS 89 HG2 -0.04 0.05 0.07 -0.04 1.46 1.50 2daqA8 LYS 89 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2daqA8 LYS 89 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2daqA8 LYS 89 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2daqA8 LYS 89 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 2daqA8 LYS 89 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 2daqA8 LYS 90 H 0.07 0.09 -0.57 -0.55 8.42 7.45 2daqA8 LYS 90 HA 0.01 0.03 0.46 -0.75 4.32 4.08 2daqA8 LYS 90 HB2 0.08 0.15 0.20 -0.04 1.87 2.26 2daqA8 LYS 90 HB3 0.15 0.07 0.28 -0.04 1.79 2.24 2daqA8 LYS 90 HG2 0.18 -0.07 -0.01 -0.04 1.46 1.51 2daqA8 LYS 90 HG3 0.09 -0.08 0.15 -0.04 1.46 1.59 2daqA8 LYS 90 HD2 0.05 -0.00 0.08 -0.04 1.69 1.78 2daqA8 LYS 90 HD3 0.06 0.05 0.07 -0.04 1.68 1.83 2daqA8 LYS 90 HE2 0.03 0.00 0.03 -0.04 2.99 3.02 2daqA8 LYS 90 HE3 0.07 -0.04 0.04 -0.04 2.99 3.03 2daqA8 ALA 91 H -0.01 0.55 -0.14 -0.55 8.40 8.26 2daqA8 ALA 91 HA 0.13 -0.10 0.52 -0.75 4.34 4.14 2daqA8 ALA 91 HB3 -0.06 -0.00 -0.20 -0.04 1.41 1.11 2daqA8 LEU 92 H -0.46 0.90 0.13 -0.55 8.37 8.40 2daqA8 LEU 92 HA -0.47 0.00 0.39 -0.75 4.35 3.52 2daqA8 LEU 92 HB2 -0.32 0.05 0.22 -0.04 1.64 1.54 2daqA8 LEU 92 HB3 -0.27 0.04 0.06 -0.04 1.64 1.42 2daqA8 LEU 92 HG -1.30 0.10 -0.01 -0.04 1.64 0.39 2daqA8 LEU 92 HD13 -0.49 -0.05 -0.05 -0.04 0.93 0.29 2daqA8 LEU 92 HD23 -0.45 -0.01 0.03 -0.04 0.89 0.42 2daqA8 GLU 93 H -0.19 0.58 -0.12 -0.55 8.60 8.33 2daqA8 GLU 93 HA -0.15 0.03 0.37 -0.75 4.29 3.79 2daqA8 GLU 93 HB2 -0.08 0.06 0.17 -0.04 2.09 2.19 2daqA8 GLU 93 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.86 2daqA8 GLU 93 HG2 -0.09 -0.04 0.06 -0.04 2.34 2.23 2daqA8 GLU 93 HG3 -0.08 0.26 0.11 -0.04 2.34 2.59 2daqA8 GLU 94 H -0.16 0.43 -0.09 -0.55 8.60 8.23 2daqA8 GLU 94 HA -0.19 -0.02 0.36 -0.75 4.29 3.68 2daqA8 GLU 94 HB2 -0.13 0.10 0.27 -0.04 2.09 2.29 2daqA8 GLU 94 HB3 -0.26 -0.05 0.01 -0.04 1.99 1.65 2daqA8 GLU 94 HG2 -0.02 -0.03 0.10 -0.04 2.34 2.35 2daqA8 GLU 94 HG3 0.11 0.12 0.14 -0.04 2.34 2.66 2daqA8 ALA 95 H -0.84 0.77 -0.19 -0.55 8.40 7.60 2daqA8 ALA 95 HA -1.72 -0.08 0.31 -0.75 4.34 2.10 2daqA8 ALA 95 HB3 -0.73 0.04 0.07 -0.04 1.41 0.76 2daqA8 ALA 96 H -0.39 0.63 -0.08 -0.55 8.40 8.01 2daqA8 ALA 96 HA -0.27 -0.01 0.38 -0.75 4.34 3.69 2daqA8 ALA 96 HB3 -0.13 0.00 0.13 -0.04 1.41 1.37 2daqA8 LYS 97 H -0.18 0.68 0.03 -0.55 8.42 8.40 2daqA8 LYS 97 HA -0.06 -0.02 0.33 -0.75 4.32 3.82 2daqA8 LYS 97 HB2 -0.13 0.08 0.12 -0.04 1.87 1.89 2daqA8 LYS 97 HB3 -0.10 -0.03 0.07 -0.04 1.79 1.70 2daqA8 LYS 97 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2daqA8 LYS 97 HG3 -0.06 -0.01 0.00 -0.04 1.46 1.35 2daqA8 LYS 97 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.58 2daqA8 LYS 97 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 2daqA8 LYS 97 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2daqA8 LYS 97 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2daqA8 ARG 98 H -0.18 0.63 -0.01 -0.55 8.46 8.35 2daqA8 ARG 98 HA -0.05 -0.05 0.37 -0.75 4.34 3.85 2daqA8 ARG 98 HB2 -0.12 0.19 0.16 -0.04 1.90 2.09 2daqA8 ARG 98 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.70 2daqA8 ARG 98 HG2 -0.08 0.01 0.07 -0.04 1.67 1.63 2daqA8 ARG 98 HG3 0.18 -0.05 -0.04 -0.04 1.67 1.72 2daqA8 ARG 98 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2daqA8 ARG 98 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 2daqA8 PHE 99 H -0.03 0.66 -0.03 -0.55 8.34 8.40 2daqA8 PHE 99 HA -0.08 -0.08 0.38 -0.75 4.62 4.08 2daqA8 PHE 99 HB2 -0.33 0.04 0.17 -0.04 3.15 2.99 2daqA8 PHE 99 HB3 -0.15 0.22 0.18 -0.04 3.06 3.27 2daqA8 PHE 99 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.06 2daqA8 PHE 99 HE2 0.13 0.10 0.02 -0.04 7.38 7.60 2daqA8 PHE 99 HZ 0.10 -0.11 -0.02 -0.04 7.32 7.25 2daqA8 GLN 100 H 0.07 0.67 -0.30 -0.55 8.47 8.36 2daqA8 GLN 100 HA 0.07 0.01 0.59 -0.75 4.36 4.28 2daqA8 GLN 100 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2daqA8 GLN 100 HB3 0.03 -0.10 0.07 -0.04 2.02 1.98 2daqA8 GLN 100 HG2 0.17 0.02 -0.04 -0.04 2.40 2.51 2daqA8 GLN 100 HG3 0.02 -0.09 -0.22 -0.04 2.39 2.06 2daqA8 GLN 100 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 2daqA8 GLN 100 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 2daqA8 GLU 101 H -0.03 0.57 0.15 -0.55 8.60 8.74 2daqA8 GLU 101 HA -0.03 0.02 0.52 -0.75 4.29 4.04 2daqA8 GLU 101 HB2 -0.05 -0.02 0.16 -0.04 2.09 2.14 2daqA8 GLU 101 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 2daqA8 GLU 101 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.18 2daqA8 GLU 101 HG3 -0.05 -0.03 -0.58 -0.04 2.34 1.64 2daqA8 LEU 102 H -0.07 0.77 0.13 -0.55 8.37 8.65 2daqA8 LEU 102 HA -0.06 -0.01 0.36 -0.75 4.35 3.88 2daqA8 LEU 102 HB2 -0.16 0.01 0.06 -0.04 1.64 1.50 2daqA8 LEU 102 HB3 -0.10 0.10 0.01 -0.04 1.64 1.61 2daqA8 LEU 102 HG -0.05 -0.00 -0.09 -0.04 1.64 1.46 2daqA8 LEU 102 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.79 2daqA8 LEU 102 HD23 -0.04 -0.04 -0.29 -0.04 0.89 0.47 2daqA8 LYS 103 H -0.18 0.33 -0.27 -0.55 8.42 7.74 2daqA8 LYS 103 HA -0.12 0.03 0.28 -0.75 4.32 3.75 2daqA8 LYS 103 HB2 -0.12 -0.09 -0.02 -0.04 1.87 1.60 2daqA8 LYS 103 HB3 -0.31 -0.01 0.11 -0.04 1.79 1.53 2daqA8 LYS 103 HG2 -0.10 0.00 0.19 -0.04 1.46 1.51 2daqA8 LYS 103 HG3 -0.05 0.02 -0.06 -0.04 1.46 1.33 2daqA8 LYS 103 HD2 -0.08 -0.11 0.00 -0.04 1.69 1.47 2daqA8 LYS 103 HD3 0.01 0.10 -0.08 -0.04 1.68 1.66 2daqA8 LYS 103 HE2 0.16 -0.10 -0.03 -0.04 2.99 2.98 2daqA8 LYS 103 HE3 0.05 0.01 0.06 -0.04 2.99 3.07 2daqA8 ALA 104 H -0.06 0.41 -0.34 -0.55 8.40 7.87 2daqA8 ALA 104 HA -0.03 -0.08 0.37 -0.75 4.34 3.84 2daqA8 ALA 104 HB3 -0.03 -0.06 0.22 -0.04 1.41 1.51 2daqA8 SER 105 H -0.05 0.71 -0.22 -0.55 8.46 8.36 2daqA8 SER 105 HA -0.03 -0.02 0.72 -0.75 4.49 4.40 2daqA8 SER 105 HB2 -0.04 0.09 0.14 -0.04 3.95 4.11 2daqA8 SER 105 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.93 2daqA8 GLY 106 H -0.03 0.29 0.29 -0.55 8.43 8.43 2daqA8 GLY 106 HA2 -0.03 -0.10 0.30 -0.51 4.01 3.68 2daqA8 GLY 106 HA3 -0.04 0.21 0.62 -0.51 4.01 4.29 2daqA8 PRO 107 HA -0.02 0.05 0.56 -0.51 4.44 4.52 2daqA8 PRO 107 HB2 -0.02 -0.00 0.18 -0.04 2.28 2.39 2daqA8 PRO 107 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.06 2daqA8 PRO 107 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 2daqA8 PRO 107 HG3 -0.03 -0.00 0.11 -0.04 2.03 2.07 2daqA8 PRO 107 HD2 -0.04 0.19 0.16 -0.04 3.68 3.94 2daqA8 PRO 107 HD3 -0.03 0.07 0.21 -0.04 3.65 3.86 2daqA8 SER 108 H -0.02 0.43 0.21 -0.55 8.46 8.53 2daqA8 SER 108 HA -0.02 0.01 0.64 -0.75 4.49 4.36 2daqA8 SER 108 HB2 -0.04 0.19 -0.36 -0.04 3.95 3.71 2daqA8 SER 108 HB3 -0.02 -0.02 -0.06 -0.04 3.93 3.78 2daqA8 SER 109 H -0.01 0.17 -0.02 -0.55 8.46 8.05 2daqA8 SER 109 HA -0.01 0.24 0.97 -0.75 4.49 4.94 2daqA8 SER 109 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2daqA8 SER 109 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2daqA8 GLY 110 H -0.00 0.36 -0.08 -0.55 8.43 8.17 2daqA8 GLY 110 HA2 0.00 0.05 0.14 -0.51 4.01 3.70 2daqA8 GLY 110 HA3 0.00 0.20 0.57 -0.51 4.01 4.28