============================================================================= 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 13.274 5.922 -9.409 -99.200 -91.000 TYR 11 0.840 14.185 2.378 -2.003 -99.200 -91.000 TRP 16 1.040 -3.951 3.286 -6.550 -99.200 -91.000 TRP6 16 1.020 -5.754 3.051 -5.065 -99.200 -91.000 TYR 22 0.840 -13.719 -5.256 -11.078 -99.200 -91.000 TRP 24 1.040 -6.628 -2.769 -8.712 -99.200 -91.000 TRP6 24 1.020 -4.438 -2.898 -9.550 -99.200 -91.000 TRP 25 1.040 -4.939 -1.202 1.330 -99.200 -91.000 TRP6 25 1.020 -7.052 -1.352 2.342 -99.200 -91.000 HIS 44 0.900 13.876 -9.358 -1.284 -99.200 -91.000 PHE 49 1.000 8.556 -2.197 -5.834 -99.200 -91.000 PHE 52 1.000 2.791 1.243 6.373 -99.200 -91.000 PHE 53 1.000 0.570 -4.129 0.573 -99.200 -91.000 PHE 54 1.000 -0.255 4.277 2.329 -99.200 -91.000 HIS 57 0.900 -1.452 0.904 9.941 -99.200 -91.000 TYR 59 0.840 7.136 -1.993 7.027 -99.200 -91.000 TYR 60 0.840 2.478 -7.686 3.417 -99.200 -91.000 TRP 61 1.040 10.782 -7.932 0.919 -99.200 -91.000 TRP6 61 1.020 12.478 -6.464 0.223 -99.200 -91.000 HIS 63 0.900 5.498 -8.634 -10.204 -99.200 -91.000 PHE 68 1.000 -1.909 -0.389 -12.395 -99.200 -91.000 TYR 70 0.840 -3.202 8.355 -4.276 -99.200 -91.000 PHE 77 1.000 -17.423 6.772 -9.572 -99.200 -91.000 PHE 88 1.000 -10.897 1.722 -0.269 -99.200 -91.000 PHE 99 1.000 0.495 12.398 -4.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA11 GLY 1 HA2 0.02 -0.10 0.17 -0.51 4.01 3.58 2daqA11 GLY 1 HA3 0.02 0.04 0.06 -0.51 4.01 3.62 2daqA11 SER 2 H 0.01 0.10 0.02 -0.55 8.46 8.04 2daqA11 SER 2 HA 0.01 0.08 0.63 -0.75 4.49 4.45 2daqA11 SER 2 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2daqA11 SER 2 HB3 0.01 0.01 0.21 -0.04 3.93 4.12 2daqA11 SER 3 H 0.01 0.23 0.14 -0.55 8.46 8.29 2daqA11 SER 3 HA 0.01 -0.06 0.38 -0.75 4.49 4.07 2daqA11 SER 3 HB2 0.01 0.07 -0.39 -0.04 3.95 3.60 2daqA11 SER 3 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 2daqA11 GLY 4 H 0.02 0.07 -0.05 -0.55 8.43 7.92 2daqA11 GLY 4 HA2 0.02 -0.06 0.30 -0.51 4.01 3.77 2daqA11 GLY 4 HA3 0.02 0.22 0.61 -0.51 4.01 4.35 2daqA11 SER 5 H 0.02 0.16 0.08 -0.55 8.46 8.18 2daqA11 SER 5 HA 0.04 0.23 0.94 -0.75 4.49 4.94 2daqA11 SER 5 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2daqA11 SER 5 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 2daqA11 SER 6 H 0.02 0.28 -0.07 -0.55 8.46 8.14 2daqA11 SER 6 HA 0.00 0.02 0.41 -0.75 4.49 4.17 2daqA11 SER 6 HB2 0.02 -0.05 -0.41 -0.04 3.95 3.46 2daqA11 SER 6 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.83 2daqA11 GLY 7 H -0.04 0.26 0.08 -0.55 8.43 8.19 2daqA11 GLY 7 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 2daqA11 GLY 7 HA3 -0.03 0.16 0.68 -0.51 4.01 4.31 2daqA11 LYS 8 H -0.06 0.14 0.09 -0.55 8.42 8.04 2daqA11 LYS 8 HA -0.10 -0.04 0.41 -0.75 4.32 3.83 2daqA11 LYS 8 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 2daqA11 LYS 8 HB3 -0.10 0.03 0.05 -0.04 1.79 1.73 2daqA11 LYS 8 HG2 -0.12 0.16 -0.04 -0.04 1.46 1.43 2daqA11 LYS 8 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2daqA11 LYS 8 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 2daqA11 LYS 8 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.65 2daqA11 LYS 8 HE2 0.11 0.02 0.03 -0.04 2.99 3.10 2daqA11 LYS 8 HE3 0.07 -0.05 0.00 -0.04 2.99 2.98 2daqA11 LEU 9 H -0.29 0.01 0.21 -0.55 8.37 7.75 2daqA11 LEU 9 HA -0.35 0.02 0.40 -0.75 4.35 3.67 2daqA11 LEU 9 HB2 -0.88 -0.03 0.08 -0.04 1.64 0.77 2daqA11 LEU 9 HB3 -0.34 0.09 -0.01 -0.04 1.64 1.35 2daqA11 LEU 9 HG -0.13 0.08 0.11 -0.04 1.64 1.66 2daqA11 LEU 9 HD13 0.06 -0.04 0.08 -0.04 0.93 0.99 2daqA11 LEU 9 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2daqA11 HIS 10 H -0.25 0.09 0.16 -0.55 8.41 7.87 2daqA11 HIS 10 HA -0.32 0.13 0.79 -0.75 4.63 4.48 2daqA11 HIS 10 HB2 -0.07 0.03 0.05 -0.04 3.26 3.23 2daqA11 HIS 10 HB3 -0.11 -0.03 0.06 -0.04 3.20 3.08 2daqA11 HIS 10 HD2 -0.17 -0.02 -0.12 -0.04 6.97 6.62 2daqA11 HIS 10 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2daqA11 TYR 11 H -0.24 0.04 0.06 -0.55 8.29 7.60 2daqA11 TYR 11 HA 0.00 0.09 0.12 -0.75 4.56 4.02 2daqA11 TYR 11 HB2 0.01 0.00 -0.02 -0.04 3.06 3.01 2daqA11 TYR 11 HB3 0.01 -0.10 -0.03 -0.04 2.98 2.81 2daqA11 TYR 11 HD2 0.02 0.06 -0.06 -0.04 7.15 7.14 2daqA11 TYR 11 HE2 0.07 0.01 0.10 -0.04 6.85 6.99 2daqA11 LYS 12 H 0.14 0.17 0.15 -0.55 8.42 8.33 2daqA11 LYS 12 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 2daqA11 LYS 12 HB2 0.04 0.10 -0.05 -0.04 1.87 1.93 2daqA11 LYS 12 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 2daqA11 LYS 12 HG2 0.05 -0.10 0.03 -0.04 1.46 1.40 2daqA11 LYS 12 HG3 0.03 0.02 -0.05 -0.04 1.46 1.43 2daqA11 LYS 12 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2daqA11 LYS 12 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 2daqA11 LYS 12 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2daqA11 LYS 12 HE3 0.02 0.06 0.13 -0.04 2.99 3.15 2daqA11 GLN 13 H 0.07 0.16 0.01 -0.55 8.47 8.17 2daqA11 GLN 13 HA 0.03 0.09 0.72 -0.75 4.36 4.44 2daqA11 GLN 13 HB2 0.04 0.21 -0.13 -0.04 2.15 2.22 2daqA11 GLN 13 HB3 0.03 0.08 -0.00 -0.04 2.02 2.09 2daqA11 GLN 13 HG2 0.08 -0.05 -0.33 -0.04 2.40 2.05 2daqA11 GLN 13 HG3 0.07 -0.02 0.04 -0.04 2.39 2.45 2daqA11 GLN 13 HE21 0.09 0.01 -0.03 -0.04 6.97 7.00 2daqA11 GLN 13 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 2daqA11 ILE 14 H 0.09 0.18 0.18 -0.55 8.25 8.15 2daqA11 ILE 14 HA 0.09 0.09 0.82 -0.75 4.18 4.43 2daqA11 ILE 14 HB 0.29 0.04 0.22 -0.04 1.89 2.40 2daqA11 ILE 14 HG12 0.08 -0.09 0.04 -0.04 1.49 1.48 2daqA11 ILE 14 HG13 0.25 0.03 0.12 -0.04 1.21 1.57 2daqA11 ILE 14 HG23 -0.37 0.03 0.03 -0.04 0.93 0.58 2daqA11 ILE 14 HD13 0.11 0.07 0.03 -0.04 0.88 1.04 2daqA11 VAL 15 H 0.03 0.99 0.65 -0.55 8.24 9.37 2daqA11 VAL 15 HA 0.21 0.14 0.91 -0.75 4.13 4.64 2daqA11 VAL 15 HB 0.20 -0.06 0.04 -0.04 2.12 2.26 2daqA11 VAL 15 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 2daqA11 VAL 15 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 2daqA11 TRP 16 H 0.48 0.33 0.33 -0.55 7.97 8.56 2daqA11 TRP 16 HA 0.23 0.14 0.84 -0.75 4.62 5.07 2daqA11 TRP 16 HB2 0.28 -0.11 0.10 -0.04 3.23 3.47 2daqA11 TRP 16 HB3 0.52 0.03 0.05 -0.04 3.23 3.78 2daqA11 TRP 16 HD1 0.18 0.07 -0.30 -0.04 7.22 7.14 2daqA11 TRP 16 HE1 -0.07 -0.02 -0.07 -0.04 10.20 10.00 2daqA11 TRP 16 HE3 0.38 -0.01 -0.43 -0.04 7.59 7.48 2daqA11 TRP 16 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 2daqA11 TRP 16 HZ3 0.26 0.09 -0.21 -0.04 7.13 7.23 2daqA11 TRP 16 HH2 0.08 -0.01 -0.06 -0.04 7.19 7.17 2daqA11 VAL 17 H 0.58 0.51 0.39 -0.55 8.24 9.17 2daqA11 VAL 17 HA 0.13 0.18 0.91 -0.75 4.13 4.60 2daqA11 VAL 17 HB -0.30 0.01 -0.18 -0.04 2.12 1.61 2daqA11 VAL 17 HG13 0.20 -0.07 -0.08 -0.04 0.97 0.99 2daqA11 VAL 17 HG23 0.12 -0.03 -0.07 -0.04 0.95 0.93 2daqA11 LYS 18 H -0.06 0.19 0.09 -0.55 8.42 8.08 2daqA11 LYS 18 HA -0.86 0.11 0.95 -0.75 4.32 3.78 2daqA11 LYS 18 HB2 -0.42 0.16 0.08 -0.04 1.87 1.66 2daqA11 LYS 18 HB3 -0.31 0.00 0.02 -0.04 1.79 1.46 2daqA11 LYS 18 HG2 -0.95 -0.02 -0.07 -0.04 1.46 0.38 2daqA11 LYS 18 HG3 -2.64 -0.01 -0.04 -0.04 1.46 -1.27 2daqA11 LYS 18 HD2 -0.16 0.05 -0.02 -0.04 1.69 1.52 2daqA11 LYS 18 HD3 -0.22 -0.00 -0.09 -0.04 1.68 1.33 2daqA11 LYS 18 HE2 -0.28 -0.04 -0.12 -0.04 2.99 2.51 2daqA11 LYS 18 HE3 0.15 -0.01 -0.06 -0.04 2.99 3.04 2daqA11 LEU 19 H -0.33 0.37 0.25 -0.55 8.37 8.11 2daqA11 LEU 19 HA -0.09 0.18 0.90 -0.75 4.35 4.58 2daqA11 LEU 19 HB2 -0.04 0.01 0.14 -0.04 1.64 1.71 2daqA11 LEU 19 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.53 2daqA11 LEU 19 HG 0.12 0.13 -0.09 -0.04 1.64 1.76 2daqA11 LEU 19 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.82 2daqA11 LEU 19 HD23 0.17 -0.02 -0.44 -0.04 0.89 0.56 2daqA11 GLY 20 H -0.17 0.30 0.19 -0.55 8.43 8.20 2daqA11 GLY 20 HA2 -0.11 0.14 0.49 -0.51 4.01 4.02 2daqA11 GLY 20 HA3 -0.07 0.06 0.27 -0.51 4.01 3.75 2daqA11 ASN 21 H -0.03 0.13 0.08 -0.55 8.53 8.17 2daqA11 ASN 21 HA -0.03 -0.01 0.34 -0.75 4.76 4.30 2daqA11 ASN 21 HB2 0.03 -0.00 0.14 -0.04 2.88 3.01 2daqA11 ASN 21 HB3 0.11 0.05 -0.04 -0.04 2.79 2.86 2daqA11 ASN 21 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 2daqA11 ASN 21 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 2daqA11 TYR 22 H -0.06 0.06 0.18 -0.55 8.29 7.93 2daqA11 TYR 22 HA 0.17 -0.05 0.40 -0.75 4.56 4.33 2daqA11 TYR 22 HB2 0.03 0.01 -0.42 -0.04 3.06 2.64 2daqA11 TYR 22 HB3 0.04 0.02 0.24 -0.04 2.98 3.24 2daqA11 TYR 22 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.15 2daqA11 TYR 22 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 2daqA11 ARG 23 H -0.05 0.09 -0.08 -0.55 8.46 7.87 2daqA11 ARG 23 HA 0.17 0.06 0.48 -0.75 4.34 4.30 2daqA11 ARG 23 HB2 0.02 0.20 -0.58 -0.04 1.90 1.50 2daqA11 ARG 23 HB3 -0.01 -0.23 0.14 -0.04 1.80 1.66 2daqA11 ARG 23 HG2 0.14 -0.04 0.03 -0.04 1.67 1.75 2daqA11 ARG 23 HG3 0.07 0.16 0.14 -0.04 1.67 2.00 2daqA11 ARG 23 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 2daqA11 ARG 23 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2daqA11 TRP 24 H 0.44 0.15 0.15 -0.55 7.97 8.16 2daqA11 TRP 24 HA 0.28 0.38 1.10 -0.75 4.62 5.62 2daqA11 TRP 24 HB2 -0.03 -0.06 0.10 -0.04 3.23 3.20 2daqA11 TRP 24 HB3 0.25 0.03 0.05 -0.04 3.23 3.52 2daqA11 TRP 24 HD1 0.01 -0.08 -0.01 -0.04 7.22 7.10 2daqA11 TRP 24 HE1 -0.05 -0.02 -0.01 -0.04 10.20 10.07 2daqA11 TRP 24 HE3 0.23 -0.02 -0.18 -0.04 7.59 7.58 2daqA11 TRP 24 HZ2 0.14 -0.01 -0.05 -0.04 7.44 7.47 2daqA11 TRP 24 HZ3 -0.45 0.28 -0.15 -0.04 7.13 6.77 2daqA11 TRP 24 HH2 -0.37 0.06 -0.09 -0.04 7.19 6.75 2daqA11 TRP 25 H 0.69 0.48 0.33 -0.55 7.97 8.93 2daqA11 TRP 25 HA 0.60 0.18 0.94 -0.75 4.62 5.59 2daqA11 TRP 25 HB2 0.26 -0.02 -0.17 -0.04 3.23 3.26 2daqA11 TRP 25 HB3 0.18 -0.01 -0.01 -0.04 3.23 3.35 2daqA11 TRP 25 HD1 -0.01 0.13 -0.07 -0.04 7.22 7.23 2daqA11 TRP 25 HE1 0.15 0.37 0.04 -0.04 10.20 10.71 2daqA11 TRP 25 HE3 0.29 0.05 -0.03 -0.04 7.59 7.85 2daqA11 TRP 25 HZ2 0.15 -0.04 -0.15 -0.04 7.44 7.36 2daqA11 TRP 25 HZ3 0.25 -0.04 0.03 -0.04 7.13 7.33 2daqA11 TRP 25 HH2 0.23 -0.27 -0.20 -0.04 7.19 6.91 2daqA11 PRO 26 HA -0.57 0.13 0.67 -0.51 4.44 4.16 2daqA11 PRO 26 HB2 -0.26 0.05 0.01 -0.04 2.28 2.04 2daqA11 PRO 26 HB3 -1.09 0.04 0.06 -0.04 2.02 0.99 2daqA11 PRO 26 HG2 -0.60 -0.00 -0.12 -0.04 2.03 1.27 2daqA11 PRO 26 HG3 -0.66 0.03 -0.03 -0.04 2.03 1.33 2daqA11 PRO 26 HD2 -2.10 0.07 0.20 -0.04 3.68 1.82 2daqA11 PRO 26 HD3 -0.25 0.15 0.20 -0.04 3.65 3.71 2daqA11 ALA 27 H -0.15 0.79 0.52 -0.55 8.40 9.01 2daqA11 ALA 27 HA -0.92 0.02 0.77 -0.75 4.34 3.45 2daqA11 ALA 27 HB3 -0.51 -0.02 -0.22 -0.04 1.41 0.62 2daqA11 GLU 28 H -0.43 0.51 0.32 -0.55 8.60 8.45 2daqA11 GLU 28 HA 0.04 0.27 1.17 -0.75 4.29 5.02 2daqA11 GLU 28 HB2 0.29 -0.00 -0.06 -0.04 2.09 2.28 2daqA11 GLU 28 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 2daqA11 GLU 28 HG2 0.07 0.03 -0.47 -0.04 2.34 1.93 2daqA11 GLU 28 HG3 0.09 -0.05 -0.18 -0.04 2.34 2.15 2daqA11 ILE 29 H 0.09 0.69 0.28 -0.55 8.25 8.76 2daqA11 ILE 29 HA 0.18 0.04 0.64 -0.75 4.18 4.29 2daqA11 ILE 29 HB 0.09 0.06 0.10 -0.04 1.89 2.10 2daqA11 ILE 29 HG12 0.47 -0.01 -0.10 -0.04 1.49 1.82 2daqA11 ILE 29 HG13 0.16 -0.03 -0.01 -0.04 1.21 1.29 2daqA11 ILE 29 HG23 0.20 0.08 -0.25 -0.04 0.93 0.91 2daqA11 ILE 29 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.54 2daqA11 CYS 30 H 0.11 0.78 0.51 -0.55 8.50 9.35 2daqA11 CYS 30 HA 0.00 0.08 0.98 -0.75 4.58 4.88 2daqA11 CYS 30 HB2 0.06 0.00 -0.05 -0.04 2.97 2.94 2daqA11 CYS 30 HB3 -0.08 -0.06 0.14 -0.04 2.97 2.93 2daqA11 ASN 31 H -0.25 0.09 0.21 -0.55 8.53 8.03 2daqA11 ASN 31 HA -1.23 0.34 0.98 -0.75 4.76 4.10 2daqA11 ASN 31 HB2 -0.33 -0.07 0.10 -0.04 2.88 2.55 2daqA11 ASN 31 HB3 -0.52 -0.01 0.14 -0.04 2.79 2.36 2daqA11 ASN 31 HD21 -0.32 0.00 0.03 -0.04 7.03 6.71 2daqA11 ASN 31 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2daqA11 PRO 32 HA -0.04 0.11 0.50 -0.51 4.44 4.50 2daqA11 PRO 32 HB2 0.22 0.07 -0.02 -0.04 2.28 2.51 2daqA11 PRO 32 HB3 0.46 0.08 0.07 -0.04 2.02 2.59 2daqA11 PRO 32 HG2 0.17 0.05 0.07 -0.04 2.03 2.27 2daqA11 PRO 32 HG3 0.35 0.12 0.10 -0.04 2.03 2.56 2daqA11 PRO 32 HD2 -0.22 0.05 0.26 -0.04 3.68 3.72 2daqA11 PRO 32 HD3 -0.17 0.25 0.30 -0.04 3.65 3.98 2daqA11 ARG 33 H -0.11 0.07 -0.13 -0.55 8.46 7.74 2daqA11 ARG 33 HA -0.02 0.20 0.55 -0.75 4.34 4.31 2daqA11 ARG 33 HB2 -0.06 -0.04 -0.00 -0.04 1.90 1.76 2daqA11 ARG 33 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 2daqA11 ARG 33 HG2 0.02 -0.07 -0.05 -0.04 1.67 1.53 2daqA11 ARG 33 HG3 0.01 0.01 0.01 -0.04 1.67 1.67 2daqA11 ARG 33 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2daqA11 ARG 33 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 2daqA11 SER 34 H -0.15 -0.02 -0.56 -0.55 8.46 7.18 2daqA11 SER 34 HA -0.10 0.17 0.69 -0.75 4.49 4.51 2daqA11 SER 34 HB2 -0.17 -0.17 0.11 -0.04 3.95 3.68 2daqA11 SER 34 HB3 -0.15 0.02 0.00 -0.04 3.93 3.76 2daqA11 VAL 35 H -0.23 0.28 0.02 -0.55 8.24 7.76 2daqA11 VAL 35 HA -0.50 0.03 0.35 -0.75 4.13 3.26 2daqA11 VAL 35 HB -0.82 -0.03 0.06 -0.04 2.12 1.29 2daqA11 VAL 35 HG13 -0.49 0.01 -0.04 -0.04 0.97 0.40 2daqA11 VAL 35 HG23 -0.18 -0.00 -0.11 -0.04 0.95 0.61 2daqA11 PRO 36 HA -0.07 0.21 0.55 -0.51 4.44 4.62 2daqA11 PRO 36 HB2 -0.02 -0.13 0.06 -0.04 2.28 2.15 2daqA11 PRO 36 HB3 -0.03 0.12 0.13 -0.04 2.02 2.19 2daqA11 PRO 36 HG2 -0.03 -0.03 0.11 -0.04 2.03 2.03 2daqA11 PRO 36 HG3 0.00 0.11 0.09 -0.04 2.03 2.20 2daqA11 PRO 36 HD2 -0.65 0.03 0.20 -0.04 3.68 3.22 2daqA11 PRO 36 HD3 -0.44 0.18 0.20 -0.04 3.65 3.56 2daqA11 LEU 37 H -0.02 0.22 0.16 -0.55 8.37 8.18 2daqA11 LEU 37 HA 0.02 0.12 0.29 -0.75 4.35 4.03 2daqA11 LEU 37 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 2daqA11 LEU 37 HB3 0.02 0.04 -0.07 -0.04 1.64 1.58 2daqA11 LEU 37 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2daqA11 LEU 37 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2daqA11 LEU 37 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 2daqA11 ASN 38 H 0.00 0.00 -0.58 -0.55 8.53 7.41 2daqA11 ASN 38 HA 0.03 0.06 0.27 -0.75 4.76 4.37 2daqA11 ASN 38 HB2 0.02 -0.07 0.03 -0.04 2.88 2.83 2daqA11 ASN 38 HB3 0.04 0.06 -0.08 -0.04 2.79 2.76 2daqA11 ASN 38 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 2daqA11 ASN 38 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2daqA11 ILE 39 H -0.01 0.47 -0.13 -0.55 8.25 8.03 2daqA11 ILE 39 HA 0.14 0.06 0.48 -0.75 4.18 4.12 2daqA11 ILE 39 HB -0.12 0.06 -0.00 -0.04 1.89 1.79 2daqA11 ILE 39 HG12 -0.16 0.03 0.10 -0.04 1.49 1.43 2daqA11 ILE 39 HG13 -0.35 -0.06 0.04 -0.04 1.21 0.80 2daqA11 ILE 39 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 2daqA11 ILE 39 HD13 0.11 -0.00 -0.07 -0.04 0.88 0.88 2daqA11 GLN 40 H 0.10 0.26 -0.20 -0.55 8.47 8.08 2daqA11 GLN 40 HA 0.42 0.00 0.25 -0.75 4.36 4.28 2daqA11 GLN 40 HB2 0.08 -0.01 0.05 -0.04 2.15 2.22 2daqA11 GLN 40 HB3 0.12 -0.03 0.02 -0.04 2.02 2.10 2daqA11 GLN 40 HG2 0.19 -0.04 -0.01 -0.04 2.40 2.49 2daqA11 GLN 40 HG3 0.05 -0.02 -0.29 -0.04 2.39 2.09 2daqA11 GLN 40 HE21 -0.03 0.23 -0.26 -0.04 6.97 6.87 2daqA11 GLN 40 HE22 -0.00 -0.11 -0.03 -0.04 7.69 7.50 2daqA11 GLY 41 H 0.10 0.35 -0.81 -0.55 8.43 7.53 2daqA11 GLY 41 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 2daqA11 GLY 41 HA3 0.05 -0.03 0.22 -0.51 4.01 3.73 2daqA11 LEU 42 H 0.18 0.58 -0.17 -0.55 8.37 8.41 2daqA11 LEU 42 HA 0.06 -0.11 0.40 -0.75 4.35 3.95 2daqA11 LEU 42 HB2 0.34 0.04 0.04 -0.04 1.64 2.01 2daqA11 LEU 42 HB3 0.21 -0.06 0.04 -0.04 1.64 1.79 2daqA11 LEU 42 HG 0.24 0.14 0.27 -0.04 1.64 2.24 2daqA11 LEU 42 HD13 0.34 -0.05 -0.01 -0.04 0.93 1.17 2daqA11 LEU 42 HD23 0.13 -0.03 0.05 -0.04 0.89 1.00 2daqA11 LYS 43 H -0.01 0.02 0.22 -0.55 8.42 8.10 2daqA11 LYS 43 HA -0.10 0.18 0.69 -0.75 4.32 4.33 2daqA11 LYS 43 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 2daqA11 LYS 43 HB3 -0.04 0.05 0.13 -0.04 1.79 1.90 2daqA11 LYS 43 HG2 -0.01 -0.05 0.18 -0.04 1.46 1.54 2daqA11 LYS 43 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.31 2daqA11 LYS 43 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2daqA11 LYS 43 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2daqA11 LYS 43 HE2 -0.00 0.11 0.10 -0.04 2.99 3.16 2daqA11 LYS 43 HE3 0.01 -0.05 0.12 -0.04 2.99 3.03 2daqA11 HIS 44 H -0.28 0.32 0.23 -0.55 8.41 8.13 2daqA11 HIS 44 HA -0.12 0.06 0.46 -0.75 4.63 4.27 2daqA11 HIS 44 HB2 -0.11 -0.16 0.10 -0.04 3.26 3.05 2daqA11 HIS 44 HB3 -0.32 0.14 -0.25 -0.04 3.20 2.73 2daqA11 HIS 44 HD2 -0.09 0.07 -0.11 -0.04 6.97 6.79 2daqA11 HIS 44 HE1 -1.11 0.05 -0.09 -0.04 7.75 6.56 2daqA11 ASP 45 H 0.04 0.09 0.11 -0.55 8.40 8.09 2daqA11 ASP 45 HA -0.17 0.26 0.93 -0.75 4.63 4.91 2daqA11 ASP 45 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 2daqA11 ASP 45 HB3 0.01 0.05 -0.11 -0.04 2.70 2.61 2daqA11 LEU 46 H -0.04 0.15 0.10 -0.55 8.37 8.02 2daqA11 LEU 46 HA 0.03 0.14 0.51 -0.75 4.35 4.27 2daqA11 LEU 46 HB2 -0.02 -0.03 0.18 -0.04 1.64 1.73 2daqA11 LEU 46 HB3 0.03 0.01 0.21 -0.04 1.64 1.85 2daqA11 LEU 46 HG 0.04 0.06 0.03 -0.04 1.64 1.72 2daqA11 LEU 46 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 2daqA11 LEU 46 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 2daqA11 GLY 47 H 0.22 0.42 0.15 -0.55 8.43 8.67 2daqA11 GLY 47 HA2 0.18 0.04 0.42 -0.51 4.01 4.14 2daqA11 GLY 47 HA3 0.17 -0.06 0.33 -0.51 4.01 3.94 2daqA11 ASP 48 H 0.26 0.02 0.00 -0.55 8.40 8.13 2daqA11 ASP 48 HA 0.13 0.13 0.22 -0.75 4.63 4.36 2daqA11 ASP 48 HB2 0.44 0.04 -0.21 -0.04 2.71 2.94 2daqA11 ASP 48 HB3 0.11 -0.03 -0.36 -0.04 2.70 2.38 2daqA11 PHE 49 H -0.55 0.35 0.31 -0.55 8.34 7.89 2daqA11 PHE 49 HA 0.35 0.18 0.76 -0.75 4.62 5.16 2daqA11 PHE 49 HB2 0.13 0.09 -0.01 -0.04 3.15 3.32 2daqA11 PHE 49 HB3 0.17 0.09 -0.02 -0.04 3.06 3.26 2daqA11 PHE 49 HD2 0.09 0.10 -0.22 -0.04 7.28 7.21 2daqA11 PHE 49 HE2 0.04 -0.12 -0.17 -0.04 7.38 7.09 2daqA11 PHE 49 HZ 0.01 -0.15 0.04 -0.04 7.32 7.18 2daqA11 PRO 50 HA -0.92 0.16 0.56 -0.51 4.44 3.74 2daqA11 PRO 50 HB2 -0.35 -0.04 -0.23 -0.04 2.28 1.62 2daqA11 PRO 50 HB3 -1.01 0.04 -0.10 -0.04 2.02 0.92 2daqA11 PRO 50 HG2 -0.16 -0.03 -0.39 -0.04 2.03 1.42 2daqA11 PRO 50 HG3 -0.23 0.00 -0.14 -0.04 2.03 1.63 2daqA11 PRO 50 HD2 0.33 0.19 0.20 -0.04 3.68 4.36 2daqA11 PRO 50 HD3 0.11 0.16 0.16 -0.04 3.65 4.04 2daqA11 VAL 51 H -0.15 0.41 0.42 -0.55 8.24 8.37 2daqA11 VAL 51 HA 0.11 0.08 1.06 -0.75 4.13 4.63 2daqA11 VAL 51 HB 0.07 -0.01 -0.16 -0.04 2.12 1.98 2daqA11 VAL 51 HG13 0.21 0.07 -0.27 -0.04 0.97 0.94 2daqA11 VAL 51 HG23 0.20 -0.02 -0.03 -0.04 0.95 1.06 2daqA11 PHE 52 H 0.11 0.69 0.30 -0.55 8.34 8.88 2daqA11 PHE 52 HA -0.15 0.26 0.95 -0.75 4.62 4.92 2daqA11 PHE 52 HB2 -0.03 -0.01 -0.06 -0.04 3.15 3.01 2daqA11 PHE 52 HB3 -0.16 0.04 0.16 -0.04 3.06 3.06 2daqA11 PHE 52 HD2 -0.76 -0.03 -0.21 -0.04 7.28 6.24 2daqA11 PHE 52 HE2 -0.05 0.01 -0.16 -0.04 7.38 7.14 2daqA11 PHE 52 HZ -0.26 0.04 -0.10 -0.04 7.32 6.95 2daqA11 PHE 53 H -0.25 0.57 0.30 -0.55 8.34 8.41 2daqA11 PHE 53 HA -0.28 0.15 0.83 -0.75 4.62 4.57 2daqA11 PHE 53 HB2 -0.28 -0.06 0.28 -0.04 3.15 3.05 2daqA11 PHE 53 HB3 -0.18 0.05 0.07 -0.04 3.06 2.95 2daqA11 PHE 53 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 2daqA11 PHE 53 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 2daqA11 PHE 53 HZ -0.01 0.01 -0.12 -0.04 7.32 7.16 2daqA11 PHE 54 H -0.20 0.38 0.32 -0.55 8.34 8.29 2daqA11 PHE 54 HA 0.18 0.07 0.38 -0.75 4.62 4.49 2daqA11 PHE 54 HB2 0.09 0.07 0.12 -0.04 3.15 3.39 2daqA11 PHE 54 HB3 0.12 -0.06 0.20 -0.04 3.06 3.29 2daqA11 PHE 54 HD2 0.04 0.01 -0.25 -0.04 7.28 7.04 2daqA11 PHE 54 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.15 2daqA11 PHE 54 HZ -0.05 0.01 -0.10 -0.04 7.32 7.15 2daqA11 GLY 55 H 0.60 0.18 0.05 -0.55 8.43 8.71 2daqA11 GLY 55 HA2 0.35 0.03 0.33 -0.51 4.01 4.21 2daqA11 GLY 55 HA3 0.62 0.06 0.46 -0.51 4.01 4.64 2daqA11 SER 56 H 0.06 0.56 -0.27 -0.55 8.46 8.27 2daqA11 SER 56 HA -0.29 0.10 0.58 -0.75 4.49 4.13 2daqA11 SER 56 HB2 -0.27 -0.04 0.04 -0.04 3.95 3.64 2daqA11 SER 56 HB3 -0.20 -0.02 0.02 -0.04 3.93 3.70 2daqA11 HIS 57 H -0.20 0.51 0.04 -0.55 8.41 8.22 2daqA11 HIS 57 HA -1.14 0.03 0.29 -0.75 4.63 3.05 2daqA11 HIS 57 HB2 0.04 0.16 0.46 -0.04 3.26 3.88 2daqA11 HIS 57 HB3 0.36 -0.07 0.07 -0.04 3.20 3.52 2daqA11 HIS 57 HD2 0.08 -0.06 -0.38 -0.04 6.97 6.56 2daqA11 HIS 57 HE1 0.11 -0.04 -0.04 -0.04 7.75 7.74 2daqA11 ASP 58 H -0.63 0.19 0.25 -0.55 8.40 7.65 2daqA11 ASP 58 HA -0.42 0.19 0.83 -0.75 4.63 4.48 2daqA11 ASP 58 HB2 -0.58 -0.04 -0.05 -0.04 2.71 2.01 2daqA11 ASP 58 HB3 -0.54 0.07 0.04 -0.04 2.70 2.23 2daqA11 TYR 59 H -0.37 0.15 0.18 -0.55 8.29 7.70 2daqA11 TYR 59 HA -0.28 0.44 1.01 -0.75 4.56 4.97 2daqA11 TYR 59 HB2 -0.23 -0.02 0.10 -0.04 3.06 2.87 2daqA11 TYR 59 HB3 -0.27 0.02 0.02 -0.04 2.98 2.71 2daqA11 TYR 59 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.99 2daqA11 TYR 59 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 2daqA11 TYR 60 H -0.10 0.41 0.39 -0.55 8.29 8.44 2daqA11 TYR 60 HA -0.06 0.14 0.67 -0.75 4.56 4.55 2daqA11 TYR 60 HB2 -0.13 -0.02 -0.07 -0.04 3.06 2.80 2daqA11 TYR 60 HB3 -0.12 0.03 -0.03 -0.04 2.98 2.82 2daqA11 TYR 60 HD2 -0.97 -0.02 -0.03 -0.04 7.15 6.09 2daqA11 TYR 60 HE2 -0.52 -0.04 -0.06 -0.04 6.85 6.19 2daqA11 TRP 61 H 0.31 0.20 0.11 -0.55 7.97 8.05 2daqA11 TRP 61 HA -0.09 0.31 0.86 -0.75 4.62 4.94 2daqA11 TRP 61 HB2 -0.06 0.02 0.08 -0.04 3.23 3.23 2daqA11 TRP 61 HB3 -0.17 -0.04 -0.12 -0.04 3.23 2.87 2daqA11 TRP 61 HD1 -0.05 -0.05 -0.11 -0.04 7.22 6.97 2daqA11 TRP 61 HE1 -0.08 0.28 -0.21 -0.04 10.20 10.14 2daqA11 TRP 61 HE3 -0.28 -0.05 -0.52 -0.04 7.59 6.70 2daqA11 TRP 61 HZ2 -0.04 -0.02 -0.20 -0.04 7.44 7.14 2daqA11 TRP 61 HZ3 0.13 0.10 -0.11 -0.04 7.13 7.20 2daqA11 TRP 61 HH2 0.08 -0.05 -0.06 -0.04 7.19 7.12 2daqA11 VAL 62 H -0.19 0.42 0.27 -0.55 8.24 8.19 2daqA11 VAL 62 HA 0.07 0.13 0.95 -0.75 4.13 4.53 2daqA11 VAL 62 HB -0.06 0.00 0.02 -0.04 2.12 2.04 2daqA11 VAL 62 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 2daqA11 VAL 62 HG23 -0.22 -0.00 0.02 -0.04 0.95 0.71 2daqA11 HIS 63 H 0.30 0.11 0.11 -0.55 8.41 8.39 2daqA11 HIS 63 HA 0.06 0.03 0.36 -0.75 4.63 4.33 2daqA11 HIS 63 HB2 0.09 -0.03 0.19 -0.04 3.26 3.46 2daqA11 HIS 63 HB3 0.06 -0.00 0.13 -0.04 3.20 3.34 2daqA11 HIS 63 HD2 0.01 -0.04 0.04 -0.04 6.97 6.93 2daqA11 HIS 63 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 2daqA11 GLN 64 H 0.22 0.16 0.15 -0.55 8.47 8.45 2daqA11 GLN 64 HA 0.17 0.20 1.01 -0.75 4.36 4.99 2daqA11 GLN 64 HB2 0.14 0.00 0.10 -0.04 2.15 2.35 2daqA11 GLN 64 HB3 0.35 0.09 -0.02 -0.04 2.02 2.41 2daqA11 GLN 64 HG2 0.19 -0.03 0.04 -0.04 2.40 2.56 2daqA11 GLN 64 HG3 0.14 0.02 -0.17 -0.04 2.39 2.34 2daqA11 GLN 64 HE21 0.07 0.00 -0.13 -0.04 6.97 6.87 2daqA11 GLN 64 HE22 0.04 -0.03 -0.21 -0.04 7.69 7.45 2daqA11 GLY 65 H 0.06 0.19 0.19 -0.55 8.43 8.31 2daqA11 GLY 65 HA2 0.09 0.08 0.32 -0.51 4.01 3.98 2daqA11 GLY 65 HA3 0.07 0.19 0.72 -0.51 4.01 4.49 2daqA11 ARG 66 H -0.14 -0.00 -0.15 -0.55 8.46 7.62 2daqA11 ARG 66 HA -0.08 0.25 0.86 -0.75 4.34 4.62 2daqA11 ARG 66 HB2 -0.31 0.02 -0.14 -0.04 1.90 1.43 2daqA11 ARG 66 HB3 -0.11 -0.05 -0.03 -0.04 1.80 1.56 2daqA11 ARG 66 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 2daqA11 ARG 66 HG3 -0.04 0.01 -0.26 -0.04 1.67 1.34 2daqA11 ARG 66 HD2 0.40 -0.02 -0.07 -0.04 3.22 3.49 2daqA11 ARG 66 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2daqA11 VAL 67 H -0.01 -0.12 0.09 -0.55 8.24 7.65 2daqA11 VAL 67 HA 0.10 0.34 0.90 -0.75 4.13 4.72 2daqA11 VAL 67 HB 0.17 0.23 0.09 -0.04 2.12 2.57 2daqA11 VAL 67 HG13 0.12 -0.03 -0.05 -0.04 0.97 0.97 2daqA11 VAL 67 HG23 0.20 -0.03 -0.10 -0.04 0.95 0.97 2daqA11 PHE 68 H 0.32 0.08 0.20 -0.55 8.34 8.39 2daqA11 PHE 68 HA 0.13 0.26 0.89 -0.75 4.62 5.15 2daqA11 PHE 68 HB2 0.14 -0.11 0.01 -0.04 3.15 3.16 2daqA11 PHE 68 HB3 0.03 0.12 -0.01 -0.04 3.06 3.15 2daqA11 PHE 68 HD2 -0.45 0.02 -0.12 -0.04 7.28 6.70 2daqA11 PHE 68 HE2 -0.57 -0.01 -0.12 -0.04 7.38 6.64 2daqA11 PHE 68 HZ 0.11 -0.00 -0.09 -0.04 7.32 7.30 2daqA11 PRO 69 HA 0.24 0.19 0.65 -0.51 4.44 5.02 2daqA11 PRO 69 HB2 0.15 0.02 -0.04 -0.04 2.28 2.37 2daqA11 PRO 69 HB3 0.14 0.06 0.08 -0.04 2.02 2.26 2daqA11 PRO 69 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2daqA11 PRO 69 HG3 0.11 0.07 0.08 -0.04 2.03 2.25 2daqA11 PRO 69 HD2 0.17 0.06 0.19 -0.04 3.68 4.06 2daqA11 PRO 69 HD3 0.27 0.17 0.23 -0.04 3.65 4.28 2daqA11 TYR 70 H 0.36 0.51 0.26 -0.55 8.29 8.87 2daqA11 TYR 70 HA 0.34 -0.01 0.58 -0.75 4.56 4.71 2daqA11 TYR 70 HB2 -0.13 -0.07 -0.13 -0.04 3.06 2.69 2daqA11 TYR 70 HB3 0.10 0.06 0.08 -0.04 2.98 3.18 2daqA11 TYR 70 HD2 -0.66 -0.08 -0.20 -0.04 7.15 6.16 2daqA11 TYR 70 HE2 -0.51 -0.06 -0.03 -0.04 6.85 6.20 2daqA11 VAL 71 H -0.11 0.09 0.15 -0.55 8.24 7.81 2daqA11 VAL 71 HA 0.08 0.13 0.47 -0.75 4.13 4.06 2daqA11 VAL 71 HB -0.14 -0.07 -0.06 -0.04 2.12 1.81 2daqA11 VAL 71 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 2daqA11 VAL 71 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.89 2daqA11 GLU 72 H -0.02 0.05 0.08 -0.55 8.60 8.16 2daqA11 GLU 72 HA -0.33 0.27 0.98 -0.75 4.29 4.46 2daqA11 GLU 72 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 2daqA11 GLU 72 HB3 0.08 -0.06 0.12 -0.04 1.99 2.09 2daqA11 GLU 72 HG2 -0.73 0.06 -0.02 -0.04 2.34 1.60 2daqA11 GLU 72 HG3 0.22 0.03 -0.04 -0.04 2.34 2.51 2daqA11 GLY 73 H 0.01 0.10 0.10 -0.55 8.43 8.09 2daqA11 GLY 73 HA2 -0.03 0.14 0.44 -0.51 4.01 4.05 2daqA11 GLY 73 HA3 -0.01 0.04 0.40 -0.51 4.01 3.94 2daqA11 ASP 74 H -0.08 0.60 -0.01 -0.55 8.40 8.36 2daqA11 ASP 74 HA -0.05 0.06 0.37 -0.75 4.63 4.25 2daqA11 ASP 74 HB2 -0.07 -0.17 -0.57 -0.04 2.71 1.86 2daqA11 ASP 74 HB3 -0.09 -0.01 -0.17 -0.04 2.70 2.39 2daqA11 LYS 75 H -0.15 0.02 -0.18 -0.55 8.42 7.55 2daqA11 LYS 75 HA -0.16 -0.05 0.34 -0.75 4.32 3.70 2daqA11 LYS 75 HB2 -0.09 -0.05 -0.37 -0.04 1.87 1.33 2daqA11 LYS 75 HB3 -0.07 0.13 0.03 -0.04 1.79 1.84 2daqA11 LYS 75 HG2 -0.04 0.01 0.03 -0.04 1.46 1.43 2daqA11 LYS 75 HG3 -0.11 -0.00 0.05 -0.04 1.46 1.35 2daqA11 LYS 75 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 2daqA11 LYS 75 HD3 -0.06 -0.00 -0.04 -0.04 1.68 1.54 2daqA11 LYS 75 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.96 2daqA11 LYS 75 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.82 2daqA11 SER 76 H -0.03 0.05 0.06 -0.55 8.46 8.00 2daqA11 SER 76 HA -0.02 0.19 0.61 -0.75 4.49 4.52 2daqA11 SER 76 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.81 2daqA11 SER 76 HB3 -0.02 -0.02 -0.07 -0.04 3.93 3.77 2daqA11 PHE 77 H 0.22 0.07 0.09 -0.55 8.34 8.17 2daqA11 PHE 77 HA -0.01 0.10 0.32 -0.75 4.62 4.28 2daqA11 PHE 77 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.18 2daqA11 PHE 77 HB3 0.01 -0.04 0.04 -0.04 3.06 3.02 2daqA11 PHE 77 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 2daqA11 PHE 77 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.33 2daqA11 PHE 77 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 2daqA11 ALA 78 H 0.23 -0.05 -0.13 -0.55 8.40 7.90 2daqA11 ALA 78 HA 0.30 -0.10 0.29 -0.75 4.34 4.07 2daqA11 ALA 78 HB3 0.16 0.07 -0.05 -0.04 1.41 1.55 2daqA11 GLU 79 H 0.30 0.06 0.05 -0.55 8.60 8.47 2daqA11 GLU 79 HA 0.10 -0.07 0.30 -0.75 4.29 3.87 2daqA11 GLU 79 HB2 0.19 0.02 0.09 -0.04 2.09 2.36 2daqA11 GLU 79 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 2daqA11 GLU 79 HG2 -0.08 -0.01 0.09 -0.04 2.34 2.30 2daqA11 GLU 79 HG3 -0.32 -0.04 0.11 -0.04 2.34 2.05 2daqA11 GLY 80 H 0.14 -0.03 0.14 -0.55 8.43 8.14 2daqA11 GLY 80 HA2 0.10 0.14 0.35 -0.51 4.01 4.09 2daqA11 GLY 80 HA3 0.11 -0.08 0.36 -0.51 4.01 3.89 2daqA11 GLN 81 H 0.06 0.00 -0.01 -0.55 8.47 7.97 2daqA11 GLN 81 HA 0.04 -0.01 0.34 -0.75 4.36 3.99 2daqA11 GLN 81 HB2 0.04 -0.07 0.08 -0.04 2.15 2.16 2daqA11 GLN 81 HB3 0.04 0.04 -0.07 -0.04 2.02 1.99 2daqA11 GLN 81 HG2 0.03 0.02 0.06 -0.04 2.40 2.46 2daqA11 GLN 81 HG3 0.03 -0.03 0.05 -0.04 2.39 2.40 2daqA11 GLN 81 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 2daqA11 GLN 81 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 2daqA11 THR 82 H 0.04 0.06 0.24 -0.55 8.28 8.07 2daqA11 THR 82 HA 0.08 0.11 0.80 -0.75 4.39 4.62 2daqA11 THR 82 HB 0.05 0.16 0.12 -0.04 4.32 4.61 2daqA11 THR 82 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 2daqA11 SER 83 H 0.07 0.12 0.12 -0.55 8.46 8.24 2daqA11 SER 83 HA 0.04 0.22 0.93 -0.75 4.49 4.93 2daqA11 SER 83 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 2daqA11 SER 83 HB3 0.06 0.07 -0.01 -0.04 3.93 4.01 2daqA11 ILE 84 H 0.04 0.16 0.15 -0.55 8.25 8.05 2daqA11 ILE 84 HA 0.03 0.08 0.34 -0.75 4.18 3.88 2daqA11 ILE 84 HB 0.03 0.01 0.15 -0.04 1.89 2.04 2daqA11 ILE 84 HG12 0.02 -0.01 -0.00 -0.04 1.49 1.47 2daqA11 ILE 84 HG13 0.02 0.03 0.12 -0.04 1.21 1.34 2daqA11 ILE 84 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 2daqA11 ILE 84 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 2daqA11 ASN 85 H 0.05 0.10 -0.42 -0.55 8.53 7.72 2daqA11 ASN 85 HA 0.05 0.18 0.60 -0.75 4.76 4.84 2daqA11 ASN 85 HB2 0.05 -0.01 0.01 -0.04 2.88 2.89 2daqA11 ASN 85 HB3 0.04 0.12 -0.17 -0.04 2.79 2.73 2daqA11 ASN 85 HD21 0.04 0.03 -0.08 -0.04 7.03 6.98 2daqA11 ASN 85 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.67 2daqA11 LYS 86 H 0.09 0.35 0.16 -0.55 8.42 8.46 2daqA11 LYS 86 HA 0.12 0.11 0.48 -0.75 4.32 4.28 2daqA11 LYS 86 HB2 0.12 0.24 -0.18 -0.04 1.87 2.01 2daqA11 LYS 86 HB3 0.17 -0.08 -0.04 -0.04 1.79 1.79 2daqA11 LYS 86 HG2 0.30 -0.23 0.09 -0.04 1.46 1.58 2daqA11 LYS 86 HG3 0.20 -0.06 0.23 -0.04 1.46 1.78 2daqA11 LYS 86 HD2 0.12 0.05 0.09 -0.04 1.69 1.90 2daqA11 LYS 86 HD3 0.11 0.08 0.06 -0.04 1.68 1.89 2daqA11 LYS 86 HE2 0.22 -0.05 0.04 -0.04 2.99 3.16 2daqA11 LYS 86 HE3 0.11 -0.02 0.06 -0.04 2.99 3.10 2daqA11 THR 87 H 0.23 0.21 0.17 -0.55 8.28 8.35 2daqA11 THR 87 HA 0.21 0.19 0.61 -0.75 4.39 4.64 2daqA11 THR 87 HB 0.39 0.00 0.13 -0.04 4.32 4.80 2daqA11 THR 87 HG23 0.28 0.04 -0.06 -0.04 1.22 1.44 2daqA11 PHE 88 H 0.56 0.12 0.04 -0.55 8.34 8.50 2daqA11 PHE 88 HA -0.66 0.12 0.39 -0.75 4.62 3.72 2daqA11 PHE 88 HB2 0.25 0.05 0.16 -0.04 3.15 3.57 2daqA11 PHE 88 HB3 0.08 -0.08 0.14 -0.04 3.06 3.15 2daqA11 PHE 88 HD2 -0.43 0.02 0.03 -0.04 7.28 6.86 2daqA11 PHE 88 HE2 0.08 0.04 0.04 -0.04 7.38 7.51 2daqA11 PHE 88 HZ 0.17 -0.03 0.02 -0.04 7.32 7.45 2daqA11 LYS 89 H 0.18 0.13 -0.17 -0.55 8.42 8.00 2daqA11 LYS 89 HA -0.24 0.08 0.36 -0.75 4.32 3.78 2daqA11 LYS 89 HB2 0.09 -0.05 0.06 -0.04 1.87 1.93 2daqA11 LYS 89 HB3 0.01 0.09 -0.05 -0.04 1.79 1.80 2daqA11 LYS 89 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 2daqA11 LYS 89 HG3 0.05 0.06 0.02 -0.04 1.46 1.56 2daqA11 LYS 89 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 2daqA11 LYS 89 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 2daqA11 LYS 89 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 2daqA11 LYS 89 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2daqA11 LYS 90 H 0.06 0.14 -0.63 -0.55 8.42 7.43 2daqA11 LYS 90 HA 0.00 0.06 0.53 -0.75 4.32 4.16 2daqA11 LYS 90 HB2 0.08 0.04 0.18 -0.04 1.87 2.13 2daqA11 LYS 90 HB3 0.15 0.09 0.30 -0.04 1.79 2.29 2daqA11 LYS 90 HG2 0.19 -0.04 -0.02 -0.04 1.46 1.55 2daqA11 LYS 90 HG3 0.09 -0.06 0.13 -0.04 1.46 1.58 2daqA11 LYS 90 HD2 0.08 -0.00 0.05 -0.04 1.69 1.78 2daqA11 LYS 90 HD3 0.11 0.00 0.05 -0.04 1.68 1.80 2daqA11 LYS 90 HE2 0.23 0.05 0.03 -0.04 2.99 3.26 2daqA11 LYS 90 HE3 0.14 -0.03 0.03 -0.04 2.99 3.08 2daqA11 ALA 91 H -0.01 0.69 0.12 -0.55 8.40 8.65 2daqA11 ALA 91 HA 0.11 -0.10 0.49 -0.75 4.34 4.09 2daqA11 ALA 91 HB3 -0.08 -0.00 -0.17 -0.04 1.41 1.12 2daqA11 LEU 92 H -0.43 0.75 -0.05 -0.55 8.37 8.09 2daqA11 LEU 92 HA -0.45 0.01 0.42 -0.75 4.35 3.57 2daqA11 LEU 92 HB2 -0.36 0.08 0.15 -0.04 1.64 1.48 2daqA11 LEU 92 HB3 -0.29 0.02 -0.00 -0.04 1.64 1.33 2daqA11 LEU 92 HG -1.27 0.09 -0.07 -0.04 1.64 0.36 2daqA11 LEU 92 HD13 -0.89 -0.04 -0.15 -0.04 0.93 -0.19 2daqA11 LEU 92 HD23 -0.36 -0.01 -0.02 -0.04 0.89 0.46 2daqA11 GLU 93 H -0.19 0.58 -0.07 -0.55 8.60 8.37 2daqA11 GLU 93 HA -0.15 0.05 0.40 -0.75 4.29 3.83 2daqA11 GLU 93 HB2 -0.08 0.06 0.20 -0.04 2.09 2.22 2daqA11 GLU 93 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.87 2daqA11 GLU 93 HG2 -0.09 -0.05 0.06 -0.04 2.34 2.21 2daqA11 GLU 93 HG3 -0.08 0.25 0.14 -0.04 2.34 2.61 2daqA11 GLU 94 H -0.17 0.56 -0.15 -0.55 8.60 8.29 2daqA11 GLU 94 HA -0.16 0.01 0.40 -0.75 4.29 3.78 2daqA11 GLU 94 HB2 -0.09 0.08 0.27 -0.04 2.09 2.31 2daqA11 GLU 94 HB3 -0.14 -0.05 0.00 -0.04 1.99 1.76 2daqA11 GLU 94 HG2 -0.03 -0.03 0.08 -0.04 2.34 2.32 2daqA11 GLU 94 HG3 0.07 0.09 0.09 -0.04 2.34 2.55 2daqA11 ALA 95 H -0.78 0.75 -0.09 -0.55 8.40 7.73 2daqA11 ALA 95 HA -2.02 -0.08 0.30 -0.75 4.34 1.79 2daqA11 ALA 95 HB3 -0.81 0.06 0.09 -0.04 1.41 0.71 2daqA11 ALA 96 H -0.40 0.42 -0.51 -0.55 8.40 7.37 2daqA11 ALA 96 HA -0.26 -0.01 0.39 -0.75 4.34 3.70 2daqA11 ALA 96 HB3 -0.14 0.03 0.13 -0.04 1.41 1.40 2daqA11 LYS 97 H -0.17 0.54 0.08 -0.55 8.42 8.32 2daqA11 LYS 97 HA -0.05 -0.01 0.35 -0.75 4.32 3.86 2daqA11 LYS 97 HB2 -0.11 0.10 0.24 -0.04 1.87 2.05 2daqA11 LYS 97 HB3 -0.08 -0.05 0.11 -0.04 1.79 1.72 2daqA11 LYS 97 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 2daqA11 LYS 97 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 2daqA11 LYS 97 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2daqA11 LYS 97 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2daqA11 LYS 97 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2daqA11 LYS 97 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2daqA11 ARG 98 H -0.14 0.43 -0.07 -0.55 8.46 8.12 2daqA11 ARG 98 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 2daqA11 ARG 98 HB2 -0.07 0.16 0.11 -0.04 1.90 2.06 2daqA11 ARG 98 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.76 2daqA11 ARG 98 HG2 0.27 -0.03 -0.03 -0.04 1.67 1.85 2daqA11 ARG 98 HG3 0.04 -0.02 0.03 -0.04 1.67 1.67 2daqA11 ARG 98 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.11 2daqA11 ARG 98 HD3 -0.18 0.29 -0.09 -0.04 3.22 3.21 2daqA11 PHE 99 H 0.00 0.56 -0.07 -0.55 8.34 8.28 2daqA11 PHE 99 HA -0.05 -0.09 0.40 -0.75 4.62 4.12 2daqA11 PHE 99 HB2 -0.27 0.03 0.19 -0.04 3.15 3.06 2daqA11 PHE 99 HB3 -0.13 0.22 0.19 -0.04 3.06 3.30 2daqA11 PHE 99 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.10 2daqA11 PHE 99 HE2 0.12 0.08 0.03 -0.04 7.38 7.57 2daqA11 PHE 99 HZ 0.09 -0.12 -0.01 -0.04 7.32 7.24 2daqA11 GLN 100 H 0.09 0.71 -0.24 -0.55 8.47 8.48 2daqA11 GLN 100 HA 0.10 -0.01 0.54 -0.75 4.36 4.23 2daqA11 GLN 100 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2daqA11 GLN 100 HB3 0.04 -0.10 0.05 -0.04 2.02 1.97 2daqA11 GLN 100 HG2 0.16 0.01 -0.05 -0.04 2.40 2.48 2daqA11 GLN 100 HG3 0.01 -0.11 -0.36 -0.04 2.39 1.90 2daqA11 GLN 100 HE21 0.21 0.01 -0.08 -0.04 6.97 7.06 2daqA11 GLN 100 HE22 0.07 -0.04 -0.05 -0.04 7.69 7.63 2daqA11 GLU 101 H -0.01 0.58 0.07 -0.55 8.60 8.70 2daqA11 GLU 101 HA -0.02 0.02 0.52 -0.75 4.29 4.05 2daqA11 GLU 101 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.18 2daqA11 GLU 101 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 2daqA11 GLU 101 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.16 2daqA11 GLU 101 HG3 -0.03 -0.04 -0.57 -0.04 2.34 1.65 2daqA11 LEU 102 H -0.05 0.72 0.11 -0.55 8.37 8.60 2daqA11 LEU 102 HA -0.05 0.01 0.32 -0.75 4.35 3.88 2daqA11 LEU 102 HB2 -0.13 0.04 0.09 -0.04 1.64 1.60 2daqA11 LEU 102 HB3 -0.13 0.05 -0.01 -0.04 1.64 1.51 2daqA11 LEU 102 HG -0.04 0.08 0.02 -0.04 1.64 1.67 2daqA11 LEU 102 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.83 2daqA11 LEU 102 HD23 -0.03 0.03 -0.24 -0.04 0.89 0.60 2daqA11 LYS 103 H -0.17 0.29 -0.18 -0.55 8.42 7.80 2daqA11 LYS 103 HA -0.09 0.03 0.19 -0.75 4.32 3.70 2daqA11 LYS 103 HB2 -0.07 -0.11 0.01 -0.04 1.87 1.67 2daqA11 LYS 103 HB3 -0.20 -0.08 0.11 -0.04 1.79 1.58 2daqA11 LYS 103 HG2 -0.09 0.05 -0.01 -0.04 1.46 1.37 2daqA11 LYS 103 HG3 -0.03 0.05 -0.08 -0.04 1.46 1.36 2daqA11 LYS 103 HD2 -0.04 -0.16 0.03 -0.04 1.69 1.49 2daqA11 LYS 103 HD3 0.04 0.15 -0.00 -0.04 1.68 1.82 2daqA11 LYS 103 HE2 0.15 -0.09 -0.02 -0.04 2.99 2.99 2daqA11 LYS 103 HE3 0.06 0.05 0.05 -0.04 2.99 3.12 2daqA11 ALA 104 H -0.05 0.12 -0.85 -0.55 8.40 7.07 2daqA11 ALA 104 HA -0.02 -0.10 0.37 -0.75 4.34 3.83 2daqA11 ALA 104 HB3 -0.02 -0.06 0.26 -0.04 1.41 1.55 2daqA11 SER 105 H -0.03 0.37 0.08 -0.55 8.46 8.34 2daqA11 SER 105 HA -0.02 -0.04 0.56 -0.75 4.49 4.24 2daqA11 SER 105 HB2 -0.03 0.02 0.18 -0.04 3.95 4.09 2daqA11 SER 105 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2daqA11 GLY 106 H -0.02 0.25 0.32 -0.55 8.43 8.44 2daqA11 GLY 106 HA2 -0.02 -0.13 0.30 -0.51 4.01 3.66 2daqA11 GLY 106 HA3 -0.03 0.20 0.75 -0.51 4.01 4.42 2daqA11 PRO 107 HA -0.01 0.05 0.61 -0.51 4.44 4.57 2daqA11 PRO 107 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 2daqA11 PRO 107 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2daqA11 PRO 107 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2daqA11 PRO 107 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.05 2daqA11 PRO 107 HD2 -0.02 0.15 0.20 -0.04 3.68 3.97 2daqA11 PRO 107 HD3 -0.02 0.06 0.20 -0.04 3.65 3.85 2daqA11 SER 108 H -0.01 0.10 0.20 -0.55 8.46 8.21 2daqA11 SER 108 HA -0.02 0.16 0.79 -0.75 4.49 4.67 2daqA11 SER 108 HB2 -0.01 -0.04 0.13 -0.04 3.95 4.00 2daqA11 SER 108 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.77 2daqA11 SER 109 H -0.02 0.09 0.16 -0.55 8.46 8.14 2daqA11 SER 109 HA -0.00 0.22 0.80 -0.75 4.49 4.76 2daqA11 SER 109 HB2 -0.01 0.07 0.01 -0.04 3.95 3.99 2daqA11 SER 109 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.97 2daqA11 GLY 110 H 0.01 0.06 0.06 -0.55 8.43 8.01 2daqA11 GLY 110 HA2 0.04 0.03 0.20 -0.51 4.01 3.76 2daqA11 GLY 110 HA3 0.02 0.13 0.17 -0.51 4.01 3.83