============================================================================= 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 14.196 6.138 -8.208 -99.200 -91.000 TYR 11 0.840 14.232 2.286 -2.125 -99.200 -91.000 TRP 16 1.040 -3.879 3.578 -6.651 -99.200 -91.000 TRP6 16 1.020 -5.593 3.472 -5.050 -99.200 -91.000 TYR 22 0.840 -12.452 -8.696 -5.996 -99.200 -91.000 TRP 24 1.040 -6.889 -2.300 -8.506 -99.200 -91.000 TRP6 24 1.020 -4.724 -2.611 -9.358 -99.200 -91.000 TRP 25 1.040 -5.084 -1.300 1.438 -99.200 -91.000 TRP6 25 1.020 -7.197 -1.638 2.406 -99.200 -91.000 HIS 44 0.900 14.650 -8.148 -2.176 -99.200 -91.000 PHE 49 1.000 9.004 -1.735 -5.704 -99.200 -91.000 PHE 52 1.000 3.133 1.108 6.529 -99.200 -91.000 PHE 53 1.000 0.636 -4.098 0.606 -99.200 -91.000 PHE 54 1.000 -0.265 4.317 2.488 -99.200 -91.000 HIS 57 0.900 -1.380 0.925 9.633 -99.200 -91.000 TYR 59 0.840 6.988 -2.109 7.084 -99.200 -91.000 TYR 60 0.840 2.417 -7.869 3.324 -99.200 -91.000 TRP 61 1.040 10.932 -7.962 1.081 -99.200 -91.000 TRP6 61 1.020 12.652 -6.560 0.312 -99.200 -91.000 HIS 63 0.900 5.663 -9.582 -8.833 -99.200 -91.000 PHE 68 1.000 -1.952 0.850 -13.154 -99.200 -91.000 TYR 70 0.840 -2.610 9.005 -4.379 -99.200 -91.000 PHE 77 1.000 -8.966 11.673 -4.135 -99.200 -91.000 PHE 88 1.000 -9.988 0.825 -0.532 -99.200 -91.000 PHE 99 1.000 0.380 12.326 -4.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA16 GLY 1 HA2 0.02 -0.04 0.18 -0.51 4.01 3.65 2daqA16 GLY 1 HA3 0.02 -0.04 0.13 -0.51 4.01 3.62 2daqA16 SER 2 H 0.01 0.23 0.00 -0.55 8.46 8.15 2daqA16 SER 2 HA 0.00 -0.03 0.44 -0.75 4.49 4.14 2daqA16 SER 2 HB2 0.01 -0.04 -0.20 -0.04 3.95 3.67 2daqA16 SER 2 HB3 0.00 -0.07 0.01 -0.04 3.93 3.83 2daqA16 SER 3 H -0.00 0.08 0.10 -0.55 8.46 8.09 2daqA16 SER 3 HA -0.00 0.00 0.38 -0.75 4.49 4.11 2daqA16 SER 3 HB2 0.00 0.08 -0.43 -0.04 3.95 3.56 2daqA16 SER 3 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2daqA16 GLY 4 H -0.01 0.03 0.08 -0.55 8.43 7.99 2daqA16 GLY 4 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 2daqA16 GLY 4 HA3 -0.01 0.21 0.68 -0.51 4.01 4.38 2daqA16 SER 5 H -0.01 0.19 0.06 -0.55 8.46 8.15 2daqA16 SER 5 HA -0.04 0.18 0.73 -0.75 4.49 4.60 2daqA16 SER 5 HB2 -0.02 -0.00 -0.23 -0.04 3.95 3.66 2daqA16 SER 5 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 2daqA16 SER 6 H -0.04 0.26 0.15 -0.55 8.46 8.28 2daqA16 SER 6 HA -0.01 0.24 0.99 -0.75 4.49 4.95 2daqA16 SER 6 HB2 -0.00 -0.00 -0.05 -0.04 3.95 3.85 2daqA16 SER 6 HB3 0.01 0.03 -0.11 -0.04 3.93 3.81 2daqA16 GLY 7 H 0.01 0.16 0.07 -0.55 8.43 8.12 2daqA16 GLY 7 HA2 -0.00 0.14 0.43 -0.51 4.01 4.06 2daqA16 GLY 7 HA3 0.01 0.02 0.38 -0.51 4.01 3.92 2daqA16 LYS 8 H -0.01 0.69 -0.18 -0.55 8.42 8.36 2daqA16 LYS 8 HA 0.08 0.12 0.94 -0.75 4.32 4.70 2daqA16 LYS 8 HB2 0.06 -0.03 -0.14 -0.04 1.87 1.72 2daqA16 LYS 8 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 2daqA16 LYS 8 HG2 0.12 -0.05 -0.09 -0.04 1.46 1.39 2daqA16 LYS 8 HG3 0.15 0.10 -0.45 -0.04 1.46 1.22 2daqA16 LYS 8 HD2 0.12 -0.04 0.05 -0.04 1.69 1.77 2daqA16 LYS 8 HD3 0.10 -0.08 0.00 -0.04 1.68 1.66 2daqA16 LYS 8 HE2 0.07 -0.10 0.00 -0.04 2.99 2.92 2daqA16 LYS 8 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2daqA16 LEU 9 H 0.09 0.09 0.07 -0.55 8.37 8.07 2daqA16 LEU 9 HA -0.03 0.07 0.49 -0.75 4.35 4.13 2daqA16 LEU 9 HB2 -0.25 -0.01 0.04 -0.04 1.64 1.38 2daqA16 LEU 9 HB3 -0.19 0.09 -0.02 -0.04 1.64 1.47 2daqA16 LEU 9 HG 0.08 -0.04 -0.10 -0.04 1.64 1.54 2daqA16 LEU 9 HD13 0.40 -0.01 0.03 -0.04 0.93 1.31 2daqA16 LEU 9 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 2daqA16 HIS 10 H -0.01 0.15 0.18 -0.55 8.41 8.17 2daqA16 HIS 10 HA -0.34 0.15 0.88 -0.75 4.63 4.57 2daqA16 HIS 10 HB2 -0.08 -0.01 0.09 -0.04 3.26 3.22 2daqA16 HIS 10 HB3 -0.08 0.10 -0.01 -0.04 3.20 3.18 2daqA16 HIS 10 HD2 -0.13 0.09 -0.42 -0.04 6.97 6.46 2daqA16 HIS 10 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2daqA16 TYR 11 H -0.41 0.05 0.06 -0.55 8.29 7.44 2daqA16 TYR 11 HA -0.14 0.08 0.13 -0.75 4.56 3.88 2daqA16 TYR 11 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.92 2daqA16 TYR 11 HB3 -0.07 -0.08 -0.03 -0.04 2.98 2.75 2daqA16 TYR 11 HD2 -0.12 0.10 -0.13 -0.04 7.15 6.95 2daqA16 TYR 11 HE2 -0.03 0.04 0.08 -0.04 6.85 6.90 2daqA16 LYS 12 H 0.10 0.19 0.17 -0.55 8.42 8.32 2daqA16 LYS 12 HA 0.04 -0.01 0.38 -0.75 4.32 3.97 2daqA16 LYS 12 HB2 0.04 -0.09 -0.15 -0.04 1.87 1.62 2daqA16 LYS 12 HB3 0.02 0.07 0.17 -0.04 1.79 2.01 2daqA16 LYS 12 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2daqA16 LYS 12 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 2daqA16 LYS 12 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2daqA16 LYS 12 HD3 -0.02 -0.07 0.06 -0.04 1.68 1.60 2daqA16 LYS 12 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2daqA16 LYS 12 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2daqA16 GLN 13 H 0.03 0.16 0.02 -0.55 8.47 8.14 2daqA16 GLN 13 HA 0.04 0.13 0.84 -0.75 4.36 4.61 2daqA16 GLN 13 HB2 0.02 0.18 -0.12 -0.04 2.15 2.19 2daqA16 GLN 13 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 2daqA16 GLN 13 HG2 0.07 -0.04 -0.35 -0.04 2.40 2.04 2daqA16 GLN 13 HG3 0.08 -0.00 0.07 -0.04 2.39 2.49 2daqA16 GLN 13 HE21 0.09 0.03 -0.04 -0.04 6.97 7.01 2daqA16 GLN 13 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 2daqA16 ILE 14 H 0.12 0.19 0.17 -0.55 8.25 8.18 2daqA16 ILE 14 HA 0.05 0.08 0.80 -0.75 4.18 4.36 2daqA16 ILE 14 HB 0.12 0.03 0.18 -0.04 1.89 2.18 2daqA16 ILE 14 HG12 0.10 -0.07 0.02 -0.04 1.49 1.51 2daqA16 ILE 14 HG13 0.23 0.02 0.09 -0.04 1.21 1.51 2daqA16 ILE 14 HG23 -0.50 0.04 0.00 -0.04 0.93 0.44 2daqA16 ILE 14 HD13 0.12 0.04 -0.02 -0.04 0.88 0.98 2daqA16 VAL 15 H -0.00 0.99 0.65 -0.55 8.24 9.33 2daqA16 VAL 15 HA 0.15 0.15 0.96 -0.75 4.13 4.64 2daqA16 VAL 15 HB 0.22 -0.05 0.06 -0.04 2.12 2.31 2daqA16 VAL 15 HG13 0.14 -0.02 -0.20 -0.04 0.97 0.85 2daqA16 VAL 15 HG23 0.09 0.03 -0.09 -0.04 0.95 0.94 2daqA16 TRP 16 H 0.47 0.40 0.35 -0.55 7.97 8.64 2daqA16 TRP 16 HA 0.23 0.12 0.84 -0.75 4.62 5.06 2daqA16 TRP 16 HB2 0.19 -0.08 0.08 -0.04 3.23 3.38 2daqA16 TRP 16 HB3 0.37 0.04 0.00 -0.04 3.23 3.60 2daqA16 TRP 16 HD1 0.10 0.06 -0.34 -0.04 7.22 7.01 2daqA16 TRP 16 HE1 -0.07 -0.01 -0.06 -0.04 10.20 10.02 2daqA16 TRP 16 HE3 0.31 -0.02 -0.35 -0.04 7.59 7.49 2daqA16 TRP 16 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2daqA16 TRP 16 HZ3 0.32 -0.02 -0.23 -0.04 7.13 7.16 2daqA16 TRP 16 HH2 0.14 -0.07 -0.11 -0.04 7.19 7.11 2daqA16 VAL 17 H 0.64 0.49 0.34 -0.55 8.24 9.17 2daqA16 VAL 17 HA 0.29 0.17 0.93 -0.75 4.13 4.77 2daqA16 VAL 17 HB -0.17 0.01 -0.15 -0.04 2.12 1.77 2daqA16 VAL 17 HG13 0.20 -0.05 -0.10 -0.04 0.97 0.98 2daqA16 VAL 17 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 2daqA16 LYS 18 H 0.11 0.19 0.09 -0.55 8.42 8.26 2daqA16 LYS 18 HA -1.03 0.16 0.76 -0.75 4.32 3.45 2daqA16 LYS 18 HB2 -0.42 0.12 0.04 -0.04 1.87 1.57 2daqA16 LYS 18 HB3 -0.10 -0.06 0.13 -0.04 1.79 1.72 2daqA16 LYS 18 HG2 -0.26 -0.04 -0.20 -0.04 1.46 0.91 2daqA16 LYS 18 HG3 -0.77 0.04 -0.26 -0.04 1.46 0.42 2daqA16 LYS 18 HD2 -0.33 0.10 -0.07 -0.04 1.69 1.35 2daqA16 LYS 18 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.52 2daqA16 LYS 18 HE2 0.13 -0.04 -0.00 -0.04 2.99 3.04 2daqA16 LYS 18 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 2daqA16 LEU 19 H -0.55 0.45 0.02 -0.55 8.37 7.75 2daqA16 LEU 19 HA -0.19 0.13 0.90 -0.75 4.35 4.44 2daqA16 LEU 19 HB2 -0.24 0.09 0.09 -0.04 1.64 1.55 2daqA16 LEU 19 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.36 2daqA16 LEU 19 HG -0.01 0.06 -0.31 -0.04 1.64 1.34 2daqA16 LEU 19 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2daqA16 LEU 19 HD23 0.06 0.02 -0.43 -0.04 0.89 0.49 2daqA16 GLY 20 H -0.19 0.20 -0.07 -0.55 8.43 7.84 2daqA16 GLY 20 HA2 -0.13 0.00 0.33 -0.51 4.01 3.70 2daqA16 GLY 20 HA3 -0.21 0.04 0.63 -0.51 4.01 3.96 2daqA16 ASN 21 H -0.24 0.12 0.22 -0.55 8.53 8.08 2daqA16 ASN 21 HA -0.09 0.23 0.98 -0.75 4.76 5.13 2daqA16 ASN 21 HB2 0.06 -0.07 0.13 -0.04 2.88 2.96 2daqA16 ASN 21 HB3 0.09 0.00 -0.00 -0.04 2.79 2.84 2daqA16 ASN 21 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.02 2daqA16 ASN 21 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 2daqA16 TYR 22 H -0.02 -0.02 0.20 -0.55 8.29 7.90 2daqA16 TYR 22 HA 0.01 0.19 0.74 -0.75 4.56 4.74 2daqA16 TYR 22 HB2 0.04 -0.06 0.16 -0.04 3.06 3.17 2daqA16 TYR 22 HB3 0.01 -0.01 0.10 -0.04 2.98 3.03 2daqA16 TYR 22 HD2 0.02 -0.05 -0.00 -0.04 7.15 7.08 2daqA16 TYR 22 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 2daqA16 ARG 23 H 0.34 0.04 0.12 -0.55 8.46 8.41 2daqA16 ARG 23 HA 0.31 -0.04 0.44 -0.75 4.34 4.29 2daqA16 ARG 23 HB2 -0.36 -0.02 -0.39 -0.04 1.90 1.08 2daqA16 ARG 23 HB3 -0.08 0.06 0.02 -0.04 1.80 1.77 2daqA16 ARG 23 HG2 0.32 0.01 0.11 -0.04 1.67 2.06 2daqA16 ARG 23 HG3 0.41 -0.04 0.06 -0.04 1.67 2.05 2daqA16 ARG 23 HD2 0.33 -0.03 0.01 -0.04 3.22 3.48 2daqA16 ARG 23 HD3 0.12 0.03 -0.02 -0.04 3.22 3.31 2daqA16 TRP 24 H 0.42 0.15 0.22 -0.55 7.97 8.21 2daqA16 TRP 24 HA 0.15 0.33 0.93 -0.75 4.62 5.28 2daqA16 TRP 24 HB2 -0.09 -0.06 -0.01 -0.04 3.23 3.03 2daqA16 TRP 24 HB3 0.22 -0.01 0.04 -0.04 3.23 3.44 2daqA16 TRP 24 HD1 -0.05 -0.19 -0.30 -0.04 7.22 6.65 2daqA16 TRP 24 HE1 -0.07 -0.02 -0.10 -0.04 10.20 9.97 2daqA16 TRP 24 HE3 0.25 -0.05 -0.33 -0.04 7.59 7.42 2daqA16 TRP 24 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.29 2daqA16 TRP 24 HZ3 0.28 0.15 -0.23 -0.04 7.13 7.29 2daqA16 TRP 24 HH2 0.20 0.04 -0.10 -0.04 7.19 7.28 2daqA16 TRP 25 H 0.65 0.50 0.30 -0.55 7.97 8.88 2daqA16 TRP 25 HA 0.06 0.14 0.87 -0.75 4.62 4.94 2daqA16 TRP 25 HB2 -0.07 -0.01 -0.21 -0.04 3.23 2.90 2daqA16 TRP 25 HB3 0.04 -0.00 -0.02 -0.04 3.23 3.21 2daqA16 TRP 25 HD1 -0.04 0.15 -0.06 -0.04 7.22 7.24 2daqA16 TRP 25 HE1 0.07 0.57 0.05 -0.04 10.20 10.85 2daqA16 TRP 25 HE3 -0.53 0.09 -0.02 -0.04 7.59 7.09 2daqA16 TRP 25 HZ2 0.04 -0.02 -0.18 -0.04 7.44 7.24 2daqA16 TRP 25 HZ3 -0.21 -0.04 0.03 -0.04 7.13 6.87 2daqA16 TRP 25 HH2 0.04 -0.27 -0.11 -0.04 7.19 6.81 2daqA16 PRO 26 HA -0.41 0.16 0.67 -0.51 4.44 4.35 2daqA16 PRO 26 HB2 -0.10 0.03 -0.04 -0.04 2.28 2.14 2daqA16 PRO 26 HB3 -0.86 0.06 0.04 -0.04 2.02 1.22 2daqA16 PRO 26 HG2 -0.27 -0.04 -0.20 -0.04 2.03 1.48 2daqA16 PRO 26 HG3 -0.13 0.02 -0.05 -0.04 2.03 1.82 2daqA16 PRO 26 HD2 -1.67 0.07 0.20 -0.04 3.68 2.24 2daqA16 PRO 26 HD3 -0.11 0.15 0.16 -0.04 3.65 3.81 2daqA16 ALA 27 H -0.13 0.81 0.50 -0.55 8.40 9.03 2daqA16 ALA 27 HA -0.88 0.01 0.76 -0.75 4.34 3.48 2daqA16 ALA 27 HB3 -0.54 -0.02 -0.16 -0.04 1.41 0.65 2daqA16 GLU 28 H -0.47 0.53 0.33 -0.55 8.60 8.44 2daqA16 GLU 28 HA 0.00 0.30 1.21 -0.75 4.29 5.05 2daqA16 GLU 28 HB2 0.26 -0.02 -0.11 -0.04 2.09 2.18 2daqA16 GLU 28 HB3 0.05 -0.04 0.04 -0.04 1.99 1.99 2daqA16 GLU 28 HG2 0.05 0.14 -0.25 -0.04 2.34 2.25 2daqA16 GLU 28 HG3 0.09 -0.07 -0.47 -0.04 2.34 1.84 2daqA16 ILE 29 H 0.02 0.72 0.30 -0.55 8.25 8.75 2daqA16 ILE 29 HA 0.09 0.04 0.64 -0.75 4.18 4.19 2daqA16 ILE 29 HB -0.09 0.07 0.11 -0.04 1.89 1.94 2daqA16 ILE 29 HG12 0.18 0.01 -0.10 -0.04 1.49 1.54 2daqA16 ILE 29 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.19 2daqA16 ILE 29 HG23 -0.35 0.07 -0.26 -0.04 0.93 0.35 2daqA16 ILE 29 HD13 -0.45 0.00 -0.14 -0.04 0.88 0.25 2daqA16 CYS 30 H 0.08 0.59 0.52 -0.55 8.50 9.14 2daqA16 CYS 30 HA -0.00 0.07 0.97 -0.75 4.58 4.86 2daqA16 CYS 30 HB2 0.06 -0.01 -0.06 -0.04 2.97 2.92 2daqA16 CYS 30 HB3 -0.10 0.01 0.07 -0.04 2.97 2.91 2daqA16 ASN 31 H -0.23 0.07 0.21 -0.55 8.53 8.04 2daqA16 ASN 31 HA -0.89 0.33 0.90 -0.75 4.76 4.34 2daqA16 ASN 31 HB2 -0.35 -0.12 0.12 -0.04 2.88 2.48 2daqA16 ASN 31 HB3 -0.63 0.02 0.15 -0.04 2.79 2.29 2daqA16 ASN 31 HD21 -0.56 0.01 0.03 -0.04 7.03 6.47 2daqA16 ASN 31 HD22 -0.29 0.05 -0.01 -0.04 7.74 7.45 2daqA16 PRO 32 HA -0.11 0.11 0.45 -0.51 4.44 4.39 2daqA16 PRO 32 HB2 0.15 0.07 -0.03 -0.04 2.28 2.42 2daqA16 PRO 32 HB3 0.33 0.08 0.05 -0.04 2.02 2.44 2daqA16 PRO 32 HG2 0.09 0.04 0.04 -0.04 2.03 2.16 2daqA16 PRO 32 HG3 0.26 0.11 0.07 -0.04 2.03 2.44 2daqA16 PRO 32 HD2 -0.35 0.04 0.24 -0.04 3.68 3.57 2daqA16 PRO 32 HD3 -0.19 0.24 0.28 -0.04 3.65 3.94 2daqA16 ARG 33 H -0.18 0.02 -0.19 -0.55 8.46 7.56 2daqA16 ARG 33 HA -0.06 0.18 0.51 -0.75 4.34 4.23 2daqA16 ARG 33 HB2 -0.13 -0.06 0.01 -0.04 1.90 1.68 2daqA16 ARG 33 HB3 -0.07 0.04 0.02 -0.04 1.80 1.75 2daqA16 ARG 33 HG2 -0.05 -0.07 -0.04 -0.04 1.67 1.47 2daqA16 ARG 33 HG3 -0.06 0.01 0.00 -0.04 1.67 1.58 2daqA16 ARG 33 HD2 -0.03 0.04 0.02 -0.04 3.22 3.20 2daqA16 ARG 33 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2daqA16 SER 34 H -0.19 -0.08 -0.39 -0.55 8.46 7.25 2daqA16 SER 34 HA -0.13 0.13 0.54 -0.75 4.49 4.28 2daqA16 SER 34 HB2 -0.15 -0.01 0.06 -0.04 3.95 3.81 2daqA16 SER 34 HB3 -0.20 -0.07 0.19 -0.04 3.93 3.81 2daqA16 VAL 35 H -0.27 0.27 0.02 -0.55 8.24 7.71 2daqA16 VAL 35 HA -0.57 -0.01 0.27 -0.75 4.13 3.08 2daqA16 VAL 35 HB -0.83 -0.04 0.05 -0.04 2.12 1.26 2daqA16 VAL 35 HG13 -0.48 0.04 -0.05 -0.04 0.97 0.44 2daqA16 VAL 35 HG23 -0.21 0.01 -0.15 -0.04 0.95 0.55 2daqA16 PRO 36 HA -0.09 0.23 0.57 -0.51 4.44 4.64 2daqA16 PRO 36 HB2 -0.04 -0.14 0.06 -0.04 2.28 2.12 2daqA16 PRO 36 HB3 -0.05 0.11 0.13 -0.04 2.02 2.17 2daqA16 PRO 36 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.99 2daqA16 PRO 36 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 2daqA16 PRO 36 HD2 -0.68 0.03 0.18 -0.04 3.68 3.17 2daqA16 PRO 36 HD3 -0.52 0.16 0.17 -0.04 3.65 3.42 2daqA16 LEU 37 H -0.03 0.20 0.16 -0.55 8.37 8.16 2daqA16 LEU 37 HA 0.00 0.13 0.32 -0.75 4.35 4.06 2daqA16 LEU 37 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.73 2daqA16 LEU 37 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2daqA16 LEU 37 HG -0.00 0.01 0.03 -0.04 1.64 1.63 2daqA16 LEU 37 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 2daqA16 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2daqA16 ASN 38 H -0.00 0.03 -0.38 -0.55 8.53 7.63 2daqA16 ASN 38 HA 0.03 0.05 0.26 -0.75 4.76 4.35 2daqA16 ASN 38 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 2daqA16 ASN 38 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 2daqA16 ASN 38 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 2daqA16 ASN 38 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 2daqA16 ILE 39 H -0.01 0.26 -0.26 -0.55 8.25 7.69 2daqA16 ILE 39 HA 0.16 0.04 0.41 -0.75 4.18 4.03 2daqA16 ILE 39 HB -0.12 0.09 0.00 -0.04 1.89 1.82 2daqA16 ILE 39 HG12 -0.13 0.00 0.07 -0.04 1.49 1.39 2daqA16 ILE 39 HG13 -0.27 -0.06 0.02 -0.04 1.21 0.86 2daqA16 ILE 39 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.68 2daqA16 ILE 39 HD13 0.12 0.01 -0.08 -0.04 0.88 0.88 2daqA16 GLN 40 H 0.08 0.32 -0.14 -0.55 8.47 8.18 2daqA16 GLN 40 HA 0.40 -0.03 0.24 -0.75 4.36 4.21 2daqA16 GLN 40 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 2daqA16 GLN 40 HB3 0.08 -0.03 -0.04 -0.04 2.02 1.98 2daqA16 GLN 40 HG2 0.15 -0.08 0.00 -0.04 2.40 2.44 2daqA16 GLN 40 HG3 0.02 0.03 -0.22 -0.04 2.39 2.17 2daqA16 GLN 40 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 2daqA16 GLN 40 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.62 2daqA16 GLY 41 H 0.06 0.80 -0.27 -0.55 8.43 8.48 2daqA16 GLY 41 HA2 0.00 -0.09 0.31 -0.51 4.01 3.72 2daqA16 GLY 41 HA3 0.03 -0.06 0.23 -0.51 4.01 3.70 2daqA16 LEU 42 H 0.12 0.52 -0.39 -0.55 8.37 8.07 2daqA16 LEU 42 HA 0.02 -0.13 0.33 -0.75 4.35 3.82 2daqA16 LEU 42 HB2 0.28 0.08 -0.02 -0.04 1.64 1.93 2daqA16 LEU 42 HB3 0.16 -0.12 0.07 -0.04 1.64 1.70 2daqA16 LEU 42 HG 0.20 0.18 0.24 -0.04 1.64 2.21 2daqA16 LEU 42 HD13 0.40 -0.06 -0.02 -0.04 0.93 1.20 2daqA16 LEU 42 HD23 0.13 -0.04 0.05 -0.04 0.89 0.99 2daqA16 LYS 43 H -0.07 0.03 0.19 -0.55 8.42 8.02 2daqA16 LYS 43 HA -0.19 0.23 0.93 -0.75 4.32 4.54 2daqA16 LYS 43 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 2daqA16 LYS 43 HB3 -0.06 -0.06 0.11 -0.04 1.79 1.74 2daqA16 LYS 43 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.28 2daqA16 LYS 43 HG3 -0.11 0.07 0.12 -0.04 1.46 1.51 2daqA16 LYS 43 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.60 2daqA16 LYS 43 HD3 -0.05 0.02 0.02 -0.04 1.68 1.64 2daqA16 LYS 43 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2daqA16 LYS 43 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2daqA16 HIS 44 H -0.25 0.31 0.20 -0.55 8.41 8.12 2daqA16 HIS 44 HA -0.16 0.11 0.65 -0.75 4.63 4.49 2daqA16 HIS 44 HB2 -0.06 -0.05 -0.02 -0.04 3.26 3.10 2daqA16 HIS 44 HB3 -1.29 0.02 -0.43 -0.04 3.20 1.45 2daqA16 HIS 44 HD2 -0.86 0.08 -0.11 -0.04 6.97 6.03 2daqA16 HIS 44 HE1 0.23 -0.02 -0.21 -0.04 7.75 7.71 2daqA16 ASP 45 H -0.08 0.21 0.13 -0.55 8.40 8.11 2daqA16 ASP 45 HA -0.37 0.20 0.93 -0.75 4.63 4.65 2daqA16 ASP 45 HB2 -0.10 0.01 -0.08 -0.04 2.71 2.49 2daqA16 ASP 45 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 2daqA16 LEU 46 H -0.11 0.07 0.13 -0.55 8.37 7.91 2daqA16 LEU 46 HA 0.03 0.09 0.30 -0.75 4.35 4.02 2daqA16 LEU 46 HB2 -0.02 -0.03 0.16 -0.04 1.64 1.71 2daqA16 LEU 46 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 2daqA16 LEU 46 HG 0.01 0.03 0.07 -0.04 1.64 1.71 2daqA16 LEU 46 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2daqA16 LEU 46 HD23 0.07 0.01 0.06 -0.04 0.89 0.99 2daqA16 GLY 47 H 0.14 0.11 0.12 -0.55 8.43 8.25 2daqA16 GLY 47 HA2 0.17 -0.01 0.39 -0.51 4.01 4.05 2daqA16 GLY 47 HA3 0.12 0.02 0.58 -0.51 4.01 4.22 2daqA16 ASP 48 H 0.14 0.31 0.10 -0.55 8.40 8.40 2daqA16 ASP 48 HA -0.19 -0.01 0.23 -0.75 4.63 3.91 2daqA16 ASP 48 HB2 0.47 0.03 -0.15 -0.04 2.71 3.02 2daqA16 ASP 48 HB3 0.19 -0.04 -0.43 -0.04 2.70 2.39 2daqA16 PHE 49 H -0.61 0.38 0.19 -0.55 8.34 7.75 2daqA16 PHE 49 HA 0.25 0.15 0.71 -0.75 4.62 4.98 2daqA16 PHE 49 HB2 0.08 0.09 0.01 -0.04 3.15 3.29 2daqA16 PHE 49 HB3 0.11 0.08 -0.06 -0.04 3.06 3.16 2daqA16 PHE 49 HD2 0.05 0.14 -0.25 -0.04 7.28 7.17 2daqA16 PHE 49 HE2 0.07 -0.10 -0.07 -0.04 7.38 7.24 2daqA16 PHE 49 HZ 0.08 -0.13 -0.02 -0.04 7.32 7.21 2daqA16 PRO 50 HA -0.79 0.18 0.55 -0.51 4.44 3.87 2daqA16 PRO 50 HB2 -0.43 -0.04 -0.22 -0.04 2.28 1.54 2daqA16 PRO 50 HB3 -1.31 0.04 -0.12 -0.04 2.02 0.59 2daqA16 PRO 50 HG2 -0.24 -0.08 -0.48 -0.04 2.03 1.19 2daqA16 PRO 50 HG3 -0.56 0.02 -0.13 -0.04 2.03 1.32 2daqA16 PRO 50 HD2 0.18 0.17 0.19 -0.04 3.68 4.19 2daqA16 PRO 50 HD3 -0.24 0.16 0.13 -0.04 3.65 3.66 2daqA16 VAL 51 H -0.02 0.38 0.41 -0.55 8.24 8.45 2daqA16 VAL 51 HA 0.13 0.01 1.09 -0.75 4.13 4.61 2daqA16 VAL 51 HB 0.09 -0.00 -0.14 -0.04 2.12 2.02 2daqA16 VAL 51 HG13 0.39 0.08 -0.23 -0.04 0.97 1.18 2daqA16 VAL 51 HG23 0.30 -0.02 -0.01 -0.04 0.95 1.17 2daqA16 PHE 52 H 0.12 0.75 0.31 -0.55 8.34 8.97 2daqA16 PHE 52 HA -0.07 0.23 0.94 -0.75 4.62 4.96 2daqA16 PHE 52 HB2 0.08 -0.02 -0.06 -0.04 3.15 3.12 2daqA16 PHE 52 HB3 -0.16 0.02 0.15 -0.04 3.06 3.02 2daqA16 PHE 52 HD2 -0.61 -0.01 -0.19 -0.04 7.28 6.43 2daqA16 PHE 52 HE2 -0.20 0.03 -0.19 -0.04 7.38 6.97 2daqA16 PHE 52 HZ -0.27 0.04 -0.08 -0.04 7.32 6.97 2daqA16 PHE 53 H -0.08 0.51 0.27 -0.55 8.34 8.48 2daqA16 PHE 53 HA -0.31 0.16 0.85 -0.75 4.62 4.57 2daqA16 PHE 53 HB2 -0.22 -0.07 0.28 -0.04 3.15 3.10 2daqA16 PHE 53 HB3 -0.17 0.05 0.06 -0.04 3.06 2.96 2daqA16 PHE 53 HD2 -0.12 -0.00 -0.09 -0.04 7.28 7.02 2daqA16 PHE 53 HE2 0.04 0.01 -0.13 -0.04 7.38 7.25 2daqA16 PHE 53 HZ -0.00 0.01 -0.12 -0.04 7.32 7.17 2daqA16 PHE 54 H -0.23 0.41 0.30 -0.55 8.34 8.27 2daqA16 PHE 54 HA -0.07 0.08 0.40 -0.75 4.62 4.27 2daqA16 PHE 54 HB2 0.05 0.07 0.10 -0.04 3.15 3.33 2daqA16 PHE 54 HB3 0.06 -0.05 0.20 -0.04 3.06 3.23 2daqA16 PHE 54 HD2 -0.07 0.01 -0.26 -0.04 7.28 6.92 2daqA16 PHE 54 HE2 -0.06 0.04 -0.18 -0.04 7.38 7.14 2daqA16 PHE 54 HZ -0.05 0.02 -0.11 -0.04 7.32 7.14 2daqA16 GLY 55 H 0.54 0.18 0.04 -0.55 8.43 8.64 2daqA16 GLY 55 HA2 0.29 0.04 0.30 -0.51 4.01 4.13 2daqA16 GLY 55 HA3 0.55 0.07 0.44 -0.51 4.01 4.55 2daqA16 SER 56 H 0.10 0.54 -0.27 -0.55 8.46 8.30 2daqA16 SER 56 HA -0.24 0.10 0.56 -0.75 4.49 4.16 2daqA16 SER 56 HB2 -0.18 0.01 -0.04 -0.04 3.95 3.70 2daqA16 SER 56 HB3 -0.26 -0.04 0.03 -0.04 3.93 3.63 2daqA16 HIS 57 H -0.10 0.44 -0.00 -0.55 8.41 8.20 2daqA16 HIS 57 HA -0.84 0.06 0.30 -0.75 4.63 3.40 2daqA16 HIS 57 HB2 0.06 0.19 0.44 -0.04 3.26 3.91 2daqA16 HIS 57 HB3 0.38 -0.07 0.08 -0.04 3.20 3.54 2daqA16 HIS 57 HD2 0.11 -0.01 -0.05 -0.04 6.97 6.96 2daqA16 HIS 57 HE1 0.15 -0.19 -0.05 -0.04 7.75 7.62 2daqA16 ASP 58 H -0.36 0.18 0.23 -0.55 8.40 7.90 2daqA16 ASP 58 HA -0.33 0.21 0.89 -0.75 4.63 4.64 2daqA16 ASP 58 HB2 -0.51 -0.03 -0.06 -0.04 2.71 2.07 2daqA16 ASP 58 HB3 -0.47 0.07 0.03 -0.04 2.70 2.28 2daqA16 TYR 59 H -0.31 0.15 0.17 -0.55 8.29 7.74 2daqA16 TYR 59 HA -0.14 0.44 1.01 -0.75 4.56 5.12 2daqA16 TYR 59 HB2 -0.18 -0.02 0.09 -0.04 3.06 2.90 2daqA16 TYR 59 HB3 -0.21 0.03 0.00 -0.04 2.98 2.76 2daqA16 TYR 59 HD2 -0.03 0.04 -0.11 -0.04 7.15 7.02 2daqA16 TYR 59 HE2 -0.17 0.01 -0.07 -0.04 6.85 6.58 2daqA16 TYR 60 H 0.03 0.40 0.36 -0.55 8.29 8.53 2daqA16 TYR 60 HA 0.03 0.15 0.69 -0.75 4.56 4.67 2daqA16 TYR 60 HB2 -0.04 -0.01 -0.05 -0.04 3.06 2.92 2daqA16 TYR 60 HB3 -0.06 0.02 -0.07 -0.04 2.98 2.83 2daqA16 TYR 60 HD2 -0.87 -0.01 -0.06 -0.04 7.15 6.17 2daqA16 TYR 60 HE2 -0.50 -0.04 -0.07 -0.04 6.85 6.20 2daqA16 TRP 61 H 0.40 0.20 0.06 -0.55 7.97 8.08 2daqA16 TRP 61 HA 0.05 0.25 0.71 -0.75 4.62 4.88 2daqA16 TRP 61 HB2 0.08 0.04 0.11 -0.04 3.23 3.41 2daqA16 TRP 61 HB3 0.09 -0.01 -0.09 -0.04 3.23 3.17 2daqA16 TRP 61 HD1 0.04 -0.05 -0.14 -0.04 7.22 7.04 2daqA16 TRP 61 HE1 -0.04 0.22 -0.36 -0.04 10.20 9.98 2daqA16 TRP 61 HE3 -0.10 -0.01 -0.47 -0.04 7.59 6.97 2daqA16 TRP 61 HZ2 -0.15 -0.01 -0.19 -0.04 7.44 7.05 2daqA16 TRP 61 HZ3 -0.55 0.11 -0.15 -0.04 7.13 6.50 2daqA16 TRP 61 HH2 -0.28 -0.05 -0.08 -0.04 7.19 6.75 2daqA16 VAL 62 H -0.00 0.45 0.17 -0.55 8.24 8.31 2daqA16 VAL 62 HA -0.12 0.12 0.99 -0.75 4.13 4.37 2daqA16 VAL 62 HB -0.19 0.00 0.03 -0.04 2.12 1.92 2daqA16 VAL 62 HG13 0.07 -0.04 -0.28 -0.04 0.97 0.68 2daqA16 VAL 62 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 2daqA16 HIS 63 H -0.53 0.10 0.14 -0.55 8.41 7.58 2daqA16 HIS 63 HA -0.09 0.02 0.39 -0.75 4.63 4.19 2daqA16 HIS 63 HB2 0.01 0.00 0.22 -0.04 3.26 3.45 2daqA16 HIS 63 HB3 0.01 0.03 0.18 -0.04 3.20 3.37 2daqA16 HIS 63 HD2 0.04 0.01 -0.27 -0.04 6.97 6.71 2daqA16 HIS 63 HE1 0.02 0.01 0.03 -0.04 7.75 7.77 2daqA16 GLN 64 H 0.14 0.14 0.18 -0.55 8.47 8.37 2daqA16 GLN 64 HA 0.12 0.20 0.98 -0.75 4.36 4.91 2daqA16 GLN 64 HB2 0.32 -0.02 0.11 -0.04 2.15 2.53 2daqA16 GLN 64 HB3 0.30 0.08 -0.03 -0.04 2.02 2.34 2daqA16 GLN 64 HG2 0.13 -0.08 0.09 -0.04 2.40 2.50 2daqA16 GLN 64 HG3 0.13 0.06 -0.19 -0.04 2.39 2.35 2daqA16 GLN 64 HE21 0.09 0.04 0.03 -0.04 6.97 7.10 2daqA16 GLN 64 HE22 0.10 -0.03 0.03 -0.04 7.69 7.75 2daqA16 GLY 65 H 0.18 0.17 0.17 -0.55 8.43 8.40 2daqA16 GLY 65 HA2 0.08 0.08 0.37 -0.51 4.01 4.03 2daqA16 GLY 65 HA3 0.11 0.20 0.79 -0.51 4.01 4.60 2daqA16 ARG 66 H 0.21 0.08 -0.29 -0.55 8.46 7.91 2daqA16 ARG 66 HA 0.27 0.21 0.68 -0.75 4.34 4.76 2daqA16 ARG 66 HB2 0.13 0.04 -0.08 -0.04 1.90 1.95 2daqA16 ARG 66 HB3 0.15 -0.03 0.05 -0.04 1.80 1.93 2daqA16 ARG 66 HG2 0.25 0.02 -0.24 -0.04 1.67 1.66 2daqA16 ARG 66 HG3 0.41 -0.02 -0.12 -0.04 1.67 1.89 2daqA16 ARG 66 HD2 0.10 0.00 -0.00 -0.04 3.22 3.29 2daqA16 ARG 66 HD3 0.14 0.03 0.00 -0.04 3.22 3.36 2daqA16 VAL 67 H 0.24 -0.13 -0.04 -0.55 8.24 7.76 2daqA16 VAL 67 HA 0.49 0.33 0.89 -0.75 4.13 5.09 2daqA16 VAL 67 HB 0.28 0.23 0.10 -0.04 2.12 2.70 2daqA16 VAL 67 HG13 0.24 -0.03 -0.08 -0.04 0.97 1.05 2daqA16 VAL 67 HG23 0.26 -0.04 -0.15 -0.04 0.95 0.98 2daqA16 PHE 68 H 0.57 0.12 0.23 -0.55 8.34 8.72 2daqA16 PHE 68 HA 0.15 0.26 0.91 -0.75 4.62 5.20 2daqA16 PHE 68 HB2 0.10 -0.08 0.01 -0.04 3.15 3.13 2daqA16 PHE 68 HB3 0.13 0.09 -0.13 -0.04 3.06 3.12 2daqA16 PHE 68 HD2 0.03 0.03 -0.20 -0.04 7.28 7.10 2daqA16 PHE 68 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.30 2daqA16 PHE 68 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.20 2daqA16 PRO 69 HA 0.22 0.14 0.65 -0.51 4.44 4.94 2daqA16 PRO 69 HB2 0.14 0.06 -0.02 -0.04 2.28 2.42 2daqA16 PRO 69 HB3 0.11 0.03 0.07 -0.04 2.02 2.19 2daqA16 PRO 69 HG2 0.10 0.02 0.08 -0.04 2.03 2.20 2daqA16 PRO 69 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2daqA16 PRO 69 HD2 0.24 0.09 0.18 -0.04 3.68 4.15 2daqA16 PRO 69 HD3 -0.13 0.17 0.21 -0.04 3.65 3.86 2daqA16 TYR 70 H 0.31 0.46 0.32 -0.55 8.29 8.83 2daqA16 TYR 70 HA 0.28 0.05 0.61 -0.75 4.56 4.75 2daqA16 TYR 70 HB2 -0.30 -0.07 -0.14 -0.04 3.06 2.51 2daqA16 TYR 70 HB3 -0.00 0.16 0.02 -0.04 2.98 3.11 2daqA16 TYR 70 HD2 -0.71 -0.06 -0.34 -0.04 7.15 6.00 2daqA16 TYR 70 HE2 -1.06 -0.11 -0.15 -0.04 6.85 5.49 2daqA16 VAL 71 H -0.45 0.11 0.12 -0.55 8.24 7.47 2daqA16 VAL 71 HA 0.06 0.24 0.86 -0.75 4.13 4.54 2daqA16 VAL 71 HB -0.08 -0.03 0.03 -0.04 2.12 2.01 2daqA16 VAL 71 HG13 0.06 0.02 -0.18 -0.04 0.97 0.82 2daqA16 VAL 71 HG23 -0.15 0.01 -0.09 -0.04 0.95 0.67 2daqA16 GLU 72 H -0.03 0.24 0.07 -0.55 8.60 8.34 2daqA16 GLU 72 HA -0.13 0.15 0.97 -0.75 4.29 4.52 2daqA16 GLU 72 HB2 0.32 0.04 -0.07 -0.04 2.09 2.35 2daqA16 GLU 72 HB3 0.15 0.03 0.06 -0.04 1.99 2.18 2daqA16 GLU 72 HG2 0.22 -0.06 0.05 -0.04 2.34 2.51 2daqA16 GLU 72 HG3 0.30 0.05 -0.04 -0.04 2.34 2.60 2daqA16 GLY 73 H -0.23 0.11 0.01 -0.55 8.43 7.77 2daqA16 GLY 73 HA2 -0.56 -0.10 0.27 -0.51 4.01 3.11 2daqA16 GLY 73 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 2daqA16 ASP 74 H -0.58 0.14 -0.28 -0.55 8.40 7.14 2daqA16 ASP 74 HA -0.17 0.12 0.63 -0.75 4.63 4.45 2daqA16 ASP 74 HB2 -0.15 0.12 -0.15 -0.04 2.71 2.48 2daqA16 ASP 74 HB3 -0.26 -0.06 -0.20 -0.04 2.70 2.14 2daqA16 LYS 75 H -0.15 0.11 0.01 -0.55 8.42 7.84 2daqA16 LYS 75 HA -0.11 -0.04 0.32 -0.75 4.32 3.73 2daqA16 LYS 75 HB2 -0.12 -0.03 -0.25 -0.04 1.87 1.42 2daqA16 LYS 75 HB3 -0.13 0.12 0.22 -0.04 1.79 1.95 2daqA16 LYS 75 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.34 2daqA16 LYS 75 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.35 2daqA16 LYS 75 HD2 -0.08 0.01 0.00 -0.04 1.69 1.58 2daqA16 LYS 75 HD3 -0.09 0.03 0.03 -0.04 1.68 1.61 2daqA16 LYS 75 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2daqA16 LYS 75 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2daqA16 SER 76 H -0.21 -0.06 -0.17 -0.55 8.46 7.48 2daqA16 SER 76 HA -0.12 -0.07 0.24 -0.75 4.49 3.78 2daqA16 SER 76 HB2 -0.08 0.06 -0.55 -0.04 3.95 3.35 2daqA16 SER 76 HB3 -0.05 0.08 -0.13 -0.04 3.93 3.78 2daqA16 PHE 77 H 0.29 -0.05 0.02 -0.55 8.34 8.05 2daqA16 PHE 77 HA -0.04 0.29 0.74 -0.75 4.62 4.86 2daqA16 PHE 77 HB2 -0.02 -0.15 0.09 -0.04 3.15 3.03 2daqA16 PHE 77 HB3 0.09 0.08 -0.01 -0.04 3.06 3.18 2daqA16 PHE 77 HD2 -0.05 0.02 -0.00 -0.04 7.28 7.21 2daqA16 PHE 77 HE2 -0.06 0.05 0.02 -0.04 7.38 7.35 2daqA16 PHE 77 HZ -0.03 0.06 0.02 -0.04 7.32 7.32 2daqA16 ALA 78 H 0.12 -0.12 -0.01 -0.55 8.40 7.84 2daqA16 ALA 78 HA -0.07 0.20 0.48 -0.75 4.34 4.19 2daqA16 ALA 78 HB3 -0.11 0.01 -0.08 -0.04 1.41 1.19 2daqA16 GLU 79 H -0.07 0.15 0.07 -0.55 8.60 8.21 2daqA16 GLU 79 HA -0.05 0.21 0.84 -0.75 4.29 4.54 2daqA16 GLU 79 HB2 -0.16 -0.08 0.07 -0.04 2.09 1.88 2daqA16 GLU 79 HB3 -0.08 0.09 -0.02 -0.04 1.99 1.95 2daqA16 GLU 79 HG2 -0.08 0.31 -0.08 -0.04 2.34 2.45 2daqA16 GLU 79 HG3 -0.22 -0.09 -0.29 -0.04 2.34 1.70 2daqA16 GLY 80 H -0.01 0.21 0.07 -0.55 8.43 8.15 2daqA16 GLY 80 HA2 -0.01 0.16 0.80 -0.51 4.01 4.45 2daqA16 GLY 80 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2daqA16 GLN 81 H -0.01 0.10 0.12 -0.55 8.47 8.14 2daqA16 GLN 81 HA -0.01 0.01 0.37 -0.75 4.36 3.97 2daqA16 GLN 81 HB2 -0.01 -0.01 -0.20 -0.04 2.15 1.89 2daqA16 GLN 81 HB3 -0.01 0.04 0.18 -0.04 2.02 2.19 2daqA16 GLN 81 HG2 -0.00 -0.01 0.09 -0.04 2.40 2.44 2daqA16 GLN 81 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 2daqA16 GLN 81 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 2daqA16 GLN 81 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 2daqA16 THR 82 H -0.02 0.21 -0.03 -0.55 8.28 7.89 2daqA16 THR 82 HA -0.01 0.04 0.44 -0.75 4.39 4.10 2daqA16 THR 82 HB -0.02 0.26 -0.06 -0.04 4.32 4.46 2daqA16 THR 82 HG23 -0.04 -0.02 -0.41 -0.04 1.22 0.70 2daqA16 SER 83 H -0.01 0.12 0.11 -0.55 8.46 8.14 2daqA16 SER 83 HA -0.01 0.08 0.48 -0.75 4.49 4.29 2daqA16 SER 83 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2daqA16 SER 83 HB3 0.00 0.03 -0.11 -0.04 3.93 3.82 2daqA16 ILE 84 H -0.01 0.18 0.20 -0.55 8.25 8.06 2daqA16 ILE 84 HA -0.01 0.08 0.86 -0.75 4.18 4.36 2daqA16 ILE 84 HB -0.02 -0.01 -0.03 -0.04 1.89 1.79 2daqA16 ILE 84 HG12 -0.02 0.02 0.07 -0.04 1.49 1.52 2daqA16 ILE 84 HG13 -0.01 -0.03 0.21 -0.04 1.21 1.34 2daqA16 ILE 84 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 2daqA16 ILE 84 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2daqA16 ASN 85 H 0.02 0.02 0.12 -0.55 8.53 8.15 2daqA16 ASN 85 HA 0.03 0.16 0.52 -0.75 4.76 4.72 2daqA16 ASN 85 HB2 0.02 0.04 -0.40 -0.04 2.88 2.50 2daqA16 ASN 85 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.70 2daqA16 ASN 85 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 2daqA16 ASN 85 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 2daqA16 LYS 86 H 0.06 0.10 0.15 -0.55 8.42 8.18 2daqA16 LYS 86 HA 0.11 0.15 0.40 -0.75 4.32 4.22 2daqA16 LYS 86 HB2 0.10 0.09 0.18 -0.04 1.87 2.20 2daqA16 LYS 86 HB3 0.16 -0.15 0.07 -0.04 1.79 1.83 2daqA16 LYS 86 HG2 0.24 -0.01 0.10 -0.04 1.46 1.76 2daqA16 LYS 86 HG3 0.17 -0.07 0.20 -0.04 1.46 1.73 2daqA16 LYS 86 HD2 0.09 0.01 0.07 -0.04 1.69 1.82 2daqA16 LYS 86 HD3 0.13 0.05 0.05 -0.04 1.68 1.88 2daqA16 LYS 86 HE2 0.11 0.02 0.05 -0.04 2.99 3.13 2daqA16 LYS 86 HE3 0.09 0.00 0.05 -0.04 2.99 3.08 2daqA16 THR 87 H 0.22 0.18 0.20 -0.55 8.28 8.33 2daqA16 THR 87 HA 0.20 0.18 0.46 -0.75 4.39 4.48 2daqA16 THR 87 HB 0.38 -0.04 0.16 -0.04 4.32 4.78 2daqA16 THR 87 HG23 0.35 0.03 -0.11 -0.04 1.22 1.45 2daqA16 PHE 88 H 0.50 0.10 -0.08 -0.55 8.34 8.31 2daqA16 PHE 88 HA -1.35 0.14 0.36 -0.75 4.62 3.01 2daqA16 PHE 88 HB2 0.12 0.03 0.14 -0.04 3.15 3.39 2daqA16 PHE 88 HB3 -0.05 -0.10 0.08 -0.04 3.06 2.95 2daqA16 PHE 88 HD2 -0.27 -0.08 0.01 -0.04 7.28 6.89 2daqA16 PHE 88 HE2 0.08 -0.02 0.03 -0.04 7.38 7.43 2daqA16 PHE 88 HZ 0.22 0.03 0.02 -0.04 7.32 7.55 2daqA16 LYS 89 H 0.09 0.09 -0.22 -0.55 8.42 7.83 2daqA16 LYS 89 HA -0.12 0.04 0.36 -0.75 4.32 3.85 2daqA16 LYS 89 HB2 0.01 -0.06 0.09 -0.04 1.87 1.86 2daqA16 LYS 89 HB3 -0.03 0.05 -0.04 -0.04 1.79 1.73 2daqA16 LYS 89 HG2 -0.07 0.08 -0.01 -0.04 1.46 1.43 2daqA16 LYS 89 HG3 -0.14 0.00 0.06 -0.04 1.46 1.34 2daqA16 LYS 89 HD2 -0.18 -0.06 0.01 -0.04 1.69 1.42 2daqA16 LYS 89 HD3 -0.03 -0.10 0.07 -0.04 1.68 1.58 2daqA16 LYS 89 HE2 -0.05 0.18 -0.11 -0.04 2.99 2.97 2daqA16 LYS 89 HE3 -0.11 0.08 -0.05 -0.04 2.99 2.87 2daqA16 LYS 90 H 0.08 0.38 -0.40 -0.55 8.42 7.92 2daqA16 LYS 90 HA 0.02 0.00 0.40 -0.75 4.32 3.99 2daqA16 LYS 90 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 2daqA16 LYS 90 HB3 0.15 0.15 0.22 -0.04 1.79 2.27 2daqA16 LYS 90 HG2 0.18 -0.04 -0.04 -0.04 1.46 1.52 2daqA16 LYS 90 HG3 0.09 -0.08 0.11 -0.04 1.46 1.54 2daqA16 LYS 90 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 2daqA16 LYS 90 HD3 0.10 0.03 0.03 -0.04 1.68 1.80 2daqA16 LYS 90 HE2 0.13 0.08 0.03 -0.04 2.99 3.19 2daqA16 LYS 90 HE3 0.19 -0.05 0.02 -0.04 2.99 3.10 2daqA16 ALA 91 H 0.05 0.57 -0.13 -0.55 8.40 8.34 2daqA16 ALA 91 HA 0.13 -0.11 0.50 -0.75 4.34 4.11 2daqA16 ALA 91 HB3 -0.05 -0.01 -0.15 -0.04 1.41 1.16 2daqA16 LEU 92 H -0.09 0.75 0.07 -0.55 8.37 8.55 2daqA16 LEU 92 HA -0.18 0.02 0.36 -0.75 4.35 3.79 2daqA16 LEU 92 HB2 -0.14 0.09 0.17 -0.04 1.64 1.72 2daqA16 LEU 92 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.43 2daqA16 LEU 92 HG 0.06 0.09 -0.05 -0.04 1.64 1.70 2daqA16 LEU 92 HD13 -0.47 -0.05 -0.20 -0.04 0.93 0.16 2daqA16 LEU 92 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 2daqA16 GLU 93 H -0.12 0.63 -0.17 -0.55 8.60 8.39 2daqA16 GLU 93 HA -0.17 0.01 0.39 -0.75 4.29 3.77 2daqA16 GLU 93 HB2 -0.07 0.11 0.17 -0.04 2.09 2.26 2daqA16 GLU 93 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.86 2daqA16 GLU 93 HG2 -0.12 -0.08 0.03 -0.04 2.34 2.14 2daqA16 GLU 93 HG3 -0.07 0.22 0.03 -0.04 2.34 2.48 2daqA16 GLU 94 H -0.15 0.51 -0.04 -0.55 8.60 8.37 2daqA16 GLU 94 HA -0.16 -0.01 0.38 -0.75 4.29 3.75 2daqA16 GLU 94 HB2 -0.12 0.08 0.28 -0.04 2.09 2.29 2daqA16 GLU 94 HB3 -0.20 -0.03 -0.00 -0.04 1.99 1.71 2daqA16 GLU 94 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 2daqA16 GLU 94 HG3 0.07 0.08 0.10 -0.04 2.34 2.55 2daqA16 ALA 95 H -0.87 0.81 -0.11 -0.55 8.40 7.68 2daqA16 ALA 95 HA -1.84 -0.06 0.28 -0.75 4.34 1.96 2daqA16 ALA 95 HB3 -0.64 0.06 0.02 -0.04 1.41 0.81 2daqA16 ALA 96 H -0.36 0.45 -0.43 -0.55 8.40 7.51 2daqA16 ALA 96 HA -0.19 -0.02 0.39 -0.75 4.34 3.77 2daqA16 ALA 96 HB3 -0.14 0.01 0.15 -0.04 1.41 1.39 2daqA16 LYS 97 H -0.15 0.52 0.08 -0.55 8.42 8.32 2daqA16 LYS 97 HA -0.03 -0.01 0.34 -0.75 4.32 3.86 2daqA16 LYS 97 HB2 -0.10 0.06 0.19 -0.04 1.87 1.98 2daqA16 LYS 97 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.77 2daqA16 LYS 97 HG2 -0.03 -0.00 0.00 -0.04 1.46 1.39 2daqA16 LYS 97 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 2daqA16 LYS 97 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2daqA16 LYS 97 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2daqA16 LYS 97 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2daqA16 LYS 97 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2daqA16 ARG 98 H -0.10 0.45 -0.07 -0.55 8.46 8.18 2daqA16 ARG 98 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2daqA16 ARG 98 HB2 -0.01 0.14 0.09 -0.04 1.90 2.08 2daqA16 ARG 98 HB3 0.09 -0.03 -0.05 -0.04 1.80 1.76 2daqA16 ARG 98 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 2daqA16 ARG 98 HG3 0.37 -0.04 -0.07 -0.04 1.67 1.90 2daqA16 ARG 98 HD2 0.12 -0.00 -0.05 -0.04 3.22 3.25 2daqA16 ARG 98 HD3 0.05 0.00 -0.00 -0.04 3.22 3.23 2daqA16 PHE 99 H 0.01 0.56 -0.09 -0.55 8.34 8.27 2daqA16 PHE 99 HA -0.07 -0.08 0.38 -0.75 4.62 4.10 2daqA16 PHE 99 HB2 -0.40 0.05 0.17 -0.04 3.15 2.92 2daqA16 PHE 99 HB3 -0.14 0.20 0.18 -0.04 3.06 3.25 2daqA16 PHE 99 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 2daqA16 PHE 99 HE2 0.21 0.07 -0.04 -0.04 7.38 7.57 2daqA16 PHE 99 HZ 0.17 -0.05 -0.05 -0.04 7.32 7.35 2daqA16 GLN 100 H 0.08 0.71 -0.22 -0.55 8.47 8.50 2daqA16 GLN 100 HA 0.03 -0.03 0.54 -0.75 4.36 4.14 2daqA16 GLN 100 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 2daqA16 GLN 100 HB3 0.04 -0.10 0.07 -0.04 2.02 1.98 2daqA16 GLN 100 HG2 0.21 0.02 -0.04 -0.04 2.40 2.55 2daqA16 GLN 100 HG3 0.05 -0.11 -0.30 -0.04 2.39 1.99 2daqA16 GLN 100 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 2daqA16 GLN 100 HE22 0.06 -0.05 -0.04 -0.04 7.69 7.62 2daqA16 GLU 101 H -0.01 0.57 0.06 -0.55 8.60 8.67 2daqA16 GLU 101 HA -0.02 0.18 0.46 -0.75 4.29 4.15 2daqA16 GLU 101 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 2daqA16 GLU 101 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2daqA16 GLU 101 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 2daqA16 GLU 101 HG3 -0.01 -0.09 -0.61 -0.04 2.34 1.58 2daqA16 LEU 102 H -0.05 0.75 0.05 -0.55 8.37 8.57 2daqA16 LEU 102 HA -0.04 -0.02 0.26 -0.75 4.35 3.79 2daqA16 LEU 102 HB2 -0.11 0.05 0.08 -0.04 1.64 1.62 2daqA16 LEU 102 HB3 -0.11 0.02 -0.00 -0.04 1.64 1.50 2daqA16 LEU 102 HG -0.03 0.03 0.03 -0.04 1.64 1.63 2daqA16 LEU 102 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2daqA16 LEU 102 HD23 -0.00 -0.05 -0.19 -0.04 0.89 0.60 2daqA16 LYS 103 H -0.20 0.35 -0.17 -0.55 8.42 7.85 2daqA16 LYS 103 HA -0.10 -0.03 0.39 -0.75 4.32 3.82 2daqA16 LYS 103 HB2 -0.11 -0.08 0.05 -0.04 1.87 1.69 2daqA16 LYS 103 HB3 -0.27 -0.02 0.14 -0.04 1.79 1.60 2daqA16 LYS 103 HG2 -0.14 0.10 0.09 -0.04 1.46 1.46 2daqA16 LYS 103 HG3 -0.06 0.00 0.05 -0.04 1.46 1.41 2daqA16 LYS 103 HD2 -0.20 -0.09 0.03 -0.04 1.69 1.38 2daqA16 LYS 103 HD3 -0.22 0.14 -0.04 -0.04 1.68 1.51 2daqA16 LYS 103 HE2 0.13 -0.09 -0.02 -0.04 2.99 2.97 2daqA16 LYS 103 HE3 0.04 0.02 0.07 -0.04 2.99 3.08 2daqA16 ALA 104 H -0.06 0.49 -0.30 -0.55 8.40 7.98 2daqA16 ALA 104 HA -0.03 0.01 0.80 -0.75 4.34 4.36 2daqA16 ALA 104 HB3 -0.02 0.01 0.18 -0.04 1.41 1.55 2daqA16 SER 105 H -0.03 0.10 -0.06 -0.55 8.46 7.93 2daqA16 SER 105 HA -0.02 0.11 1.01 -0.75 4.49 4.83 2daqA16 SER 105 HB2 -0.03 0.02 -0.13 -0.04 3.95 3.77 2daqA16 SER 105 HB3 -0.03 0.17 0.13 -0.04 3.93 4.17 2daqA16 GLY 106 H -0.02 0.16 0.13 -0.55 8.43 8.16 2daqA16 GLY 106 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2daqA16 GLY 106 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 2daqA16 PRO 107 HA -0.01 0.12 0.51 -0.51 4.44 4.55 2daqA16 PRO 107 HB2 -0.00 0.01 0.22 -0.04 2.28 2.47 2daqA16 PRO 107 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2daqA16 PRO 107 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 2daqA16 PRO 107 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2daqA16 PRO 107 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 2daqA16 PRO 107 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 2daqA16 SER 108 H -0.01 0.61 0.11 -0.55 8.46 8.62 2daqA16 SER 108 HA -0.01 0.16 0.98 -0.75 4.49 4.87 2daqA16 SER 108 HB2 -0.01 0.10 0.03 -0.04 3.95 4.03 2daqA16 SER 108 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.78 2daqA16 SER 109 H -0.01 0.30 0.05 -0.55 8.46 8.26 2daqA16 SER 109 HA -0.01 0.13 0.73 -0.75 4.49 4.58 2daqA16 SER 109 HB2 -0.01 0.11 -0.10 -0.04 3.95 3.91 2daqA16 SER 109 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.82 2daqA16 GLY 110 H -0.01 0.21 0.01 -0.55 8.43 8.09 2daqA16 GLY 110 HA2 -0.01 0.26 0.73 -0.51 4.01 4.48 2daqA16 GLY 110 HA3 -0.01 0.05 0.15 -0.51 4.01 3.69