============================================================================= 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 14.535 5.673 -7.941 -99.200 -91.000 TYR 11 0.840 14.292 2.417 -1.891 -99.200 -91.000 TRP 16 1.040 -4.071 3.660 -6.302 -99.200 -91.000 TRP6 16 1.020 -5.789 3.304 -4.743 -99.200 -91.000 TYR 22 0.840 -13.629 -5.262 0.321 -99.200 -91.000 TRP 24 1.040 -5.961 -3.221 -8.438 -99.200 -91.000 TRP6 24 1.020 -3.822 -3.158 -9.406 -99.200 -91.000 TRP 25 1.040 -4.944 -1.202 1.355 -99.200 -91.000 TRP6 25 1.020 -7.051 -1.475 2.356 -99.200 -91.000 HIS 44 0.900 11.615 -11.467 -5.463 -99.200 -91.000 PHE 49 1.000 8.739 -2.201 -5.807 -99.200 -91.000 PHE 52 1.000 3.036 1.202 6.463 -99.200 -91.000 PHE 53 1.000 0.628 -4.043 0.533 -99.200 -91.000 PHE 54 1.000 -0.081 4.169 2.221 -99.200 -91.000 HIS 57 0.900 -0.677 1.498 9.528 -99.200 -91.000 TYR 59 0.840 6.648 -2.211 7.115 -99.200 -91.000 TYR 60 0.840 2.380 -7.958 3.106 -99.200 -91.000 TRP 61 1.040 10.853 -7.728 1.001 -99.200 -91.000 TRP6 61 1.020 12.510 -6.201 0.340 -99.200 -91.000 HIS 63 0.900 6.656 -9.361 -9.667 -99.200 -91.000 PHE 68 1.000 -2.041 0.543 -12.959 -99.200 -91.000 TYR 70 0.840 -2.602 8.616 -4.885 -99.200 -91.000 PHE 77 1.000 -7.699 3.265 -7.412 -99.200 -91.000 PHE 88 1.000 -10.836 1.610 0.083 -99.200 -91.000 PHE 99 1.000 0.611 12.414 -4.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA12 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 2daqA12 GLY 1 HA3 0.00 -0.07 0.18 -0.51 4.01 3.61 2daqA12 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.10 2daqA12 SER 2 HA -0.00 0.22 0.95 -0.75 4.49 4.90 2daqA12 SER 2 HB2 0.00 -0.05 0.13 -0.04 3.95 4.00 2daqA12 SER 2 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 2daqA12 SER 3 H 0.00 0.37 0.20 -0.55 8.46 8.48 2daqA12 SER 3 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 2daqA12 SER 3 HB2 0.02 0.01 -0.42 -0.04 3.95 3.52 2daqA12 SER 3 HB3 0.03 0.06 -0.11 -0.04 3.93 3.87 2daqA12 GLY 4 H 0.02 0.06 0.02 -0.55 8.43 7.98 2daqA12 GLY 4 HA2 0.02 0.20 0.66 -0.51 4.01 4.38 2daqA12 GLY 4 HA3 0.03 -0.04 0.38 -0.51 4.01 3.86 2daqA12 SER 5 H 0.04 0.13 0.10 -0.55 8.46 8.18 2daqA12 SER 5 HA 0.14 0.22 0.81 -0.75 4.49 4.90 2daqA12 SER 5 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 2daqA12 SER 5 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 2daqA12 SER 6 H -0.01 0.33 0.11 -0.55 8.46 8.33 2daqA12 SER 6 HA -0.03 0.19 0.91 -0.75 4.49 4.81 2daqA12 SER 6 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 2daqA12 SER 6 HB3 0.00 -0.02 -0.17 -0.04 3.93 3.70 2daqA12 GLY 7 H -0.03 0.14 0.05 -0.55 8.43 8.04 2daqA12 GLY 7 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 2daqA12 GLY 7 HA3 -0.06 0.10 0.58 -0.51 4.01 4.11 2daqA12 LYS 8 H -0.16 0.29 0.17 -0.55 8.42 8.16 2daqA12 LYS 8 HA -0.05 0.09 0.88 -0.75 4.32 4.48 2daqA12 LYS 8 HB2 -0.11 0.01 0.08 -0.04 1.87 1.81 2daqA12 LYS 8 HB3 -0.04 0.15 0.01 -0.04 1.79 1.87 2daqA12 LYS 8 HG2 0.04 0.01 -0.10 -0.04 1.46 1.37 2daqA12 LYS 8 HG3 -0.00 -0.07 -0.12 -0.04 1.46 1.23 2daqA12 LYS 8 HD2 0.07 0.13 0.01 -0.04 1.69 1.86 2daqA12 LYS 8 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.69 2daqA12 LYS 8 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.94 2daqA12 LYS 8 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2daqA12 LEU 9 H -0.16 0.05 0.08 -0.55 8.37 7.79 2daqA12 LEU 9 HA -0.21 -0.06 0.26 -0.75 4.35 3.59 2daqA12 LEU 9 HB2 -0.95 0.01 0.12 -0.04 1.64 0.78 2daqA12 LEU 9 HB3 -0.43 0.11 -0.00 -0.04 1.64 1.27 2daqA12 LEU 9 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 2daqA12 LEU 9 HD13 0.16 -0.01 0.06 -0.04 0.93 1.10 2daqA12 LEU 9 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 2daqA12 HIS 10 H -0.11 -0.03 0.12 -0.55 8.41 7.85 2daqA12 HIS 10 HA -0.34 0.16 0.57 -0.75 4.63 4.26 2daqA12 HIS 10 HB2 -0.09 -0.08 0.12 -0.04 3.26 3.17 2daqA12 HIS 10 HB3 -0.08 0.05 0.13 -0.04 3.20 3.25 2daqA12 HIS 10 HD2 -0.05 0.01 0.08 -0.04 6.97 6.97 2daqA12 HIS 10 HE1 -0.06 -0.04 0.03 -0.04 7.75 7.64 2daqA12 TYR 11 H 0.04 0.07 0.08 -0.55 8.29 7.93 2daqA12 TYR 11 HA -0.01 0.17 0.42 -0.75 4.56 4.38 2daqA12 TYR 11 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2daqA12 TYR 11 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.81 2daqA12 TYR 11 HD2 0.02 0.08 -0.12 -0.04 7.15 7.09 2daqA12 TYR 11 HE2 0.09 0.04 0.10 -0.04 6.85 7.04 2daqA12 LYS 12 H 0.15 0.21 0.04 -0.55 8.42 8.27 2daqA12 LYS 12 HA 0.06 0.07 0.37 -0.75 4.32 4.06 2daqA12 LYS 12 HB2 0.04 -0.08 -0.16 -0.04 1.87 1.63 2daqA12 LYS 12 HB3 0.01 0.06 0.19 -0.04 1.79 2.00 2daqA12 LYS 12 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2daqA12 LYS 12 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2daqA12 LYS 12 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2daqA12 LYS 12 HD3 -0.01 -0.05 0.07 -0.04 1.68 1.64 2daqA12 LYS 12 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2daqA12 LYS 12 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 2daqA12 GLN 13 H 0.06 0.14 -0.09 -0.55 8.47 8.04 2daqA12 GLN 13 HA 0.04 0.16 0.86 -0.75 4.36 4.67 2daqA12 GLN 13 HB2 0.03 0.15 -0.23 -0.04 2.15 2.05 2daqA12 GLN 13 HB3 -0.00 0.04 -0.13 -0.04 2.02 1.90 2daqA12 GLN 13 HG2 0.05 -0.05 -0.35 -0.04 2.40 2.01 2daqA12 GLN 13 HG3 0.08 0.05 -0.05 -0.04 2.39 2.43 2daqA12 GLN 13 HE21 0.08 0.03 -0.04 -0.04 6.97 6.99 2daqA12 GLN 13 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2daqA12 ILE 14 H 0.09 0.18 0.14 -0.55 8.25 8.11 2daqA12 ILE 14 HA 0.05 0.08 0.71 -0.75 4.18 4.26 2daqA12 ILE 14 HB 0.05 0.02 0.18 -0.04 1.89 2.10 2daqA12 ILE 14 HG12 0.07 -0.08 0.02 -0.04 1.49 1.46 2daqA12 ILE 14 HG13 0.18 0.03 0.09 -0.04 1.21 1.46 2daqA12 ILE 14 HG23 -0.51 0.01 -0.04 -0.04 0.93 0.35 2daqA12 ILE 14 HD13 0.01 0.07 0.02 -0.04 0.88 0.94 2daqA12 VAL 15 H -0.03 1.13 0.68 -0.55 8.24 9.48 2daqA12 VAL 15 HA 0.22 0.15 0.96 -0.75 4.13 4.71 2daqA12 VAL 15 HB 0.23 -0.13 -0.04 -0.04 2.12 2.14 2daqA12 VAL 15 HG13 0.13 0.01 -0.38 -0.04 0.97 0.69 2daqA12 VAL 15 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 2daqA12 TRP 16 H 0.53 0.57 0.27 -0.55 7.97 8.80 2daqA12 TRP 16 HA 0.15 0.13 0.93 -0.75 4.62 5.08 2daqA12 TRP 16 HB2 0.28 -0.03 0.07 -0.04 3.23 3.52 2daqA12 TRP 16 HB3 0.29 0.03 -0.06 -0.04 3.23 3.45 2daqA12 TRP 16 HD1 0.22 0.08 -0.31 -0.04 7.22 7.16 2daqA12 TRP 16 HE1 -0.17 0.01 -0.06 -0.04 10.20 9.93 2daqA12 TRP 16 HE3 -0.10 0.03 -0.42 -0.04 7.59 7.06 2daqA12 TRP 16 HZ2 -0.33 -0.04 -0.02 -0.04 7.44 7.01 2daqA12 TRP 16 HZ3 -0.32 0.11 -0.22 -0.04 7.13 6.66 2daqA12 TRP 16 HH2 -0.48 -0.05 -0.05 -0.04 7.19 6.57 2daqA12 VAL 17 H 0.18 0.60 0.32 -0.55 8.24 8.79 2daqA12 VAL 17 HA 0.19 0.04 0.45 -0.75 4.13 4.06 2daqA12 VAL 17 HB -0.39 -0.03 -0.04 -0.04 2.12 1.63 2daqA12 VAL 17 HG13 0.19 -0.08 -0.08 -0.04 0.97 0.95 2daqA12 VAL 17 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.88 2daqA12 LYS 18 H -0.11 0.25 0.20 -0.55 8.42 8.21 2daqA12 LYS 18 HA -2.05 -0.02 0.72 -0.75 4.32 2.22 2daqA12 LYS 18 HB2 -1.26 0.22 0.16 -0.04 1.87 0.95 2daqA12 LYS 18 HB3 -0.45 -0.08 0.21 -0.04 1.79 1.44 2daqA12 LYS 18 HG2 -0.60 0.03 -0.25 -0.04 1.46 0.61 2daqA12 LYS 18 HG3 -1.89 -0.09 -0.06 -0.04 1.46 -0.63 2daqA12 LYS 18 HD2 0.06 -0.04 -0.07 -0.04 1.69 1.59 2daqA12 LYS 18 HD3 0.02 0.07 -0.03 -0.04 1.68 1.70 2daqA12 LYS 18 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2daqA12 LYS 18 HE3 -0.14 0.01 -0.06 -0.04 2.99 2.77 2daqA12 LEU 19 H -0.71 0.04 0.06 -0.55 8.37 7.20 2daqA12 LEU 19 HA -0.14 0.20 0.91 -0.75 4.35 4.57 2daqA12 LEU 19 HB2 0.08 0.13 0.13 -0.04 1.64 1.95 2daqA12 LEU 19 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 2daqA12 LEU 19 HG 0.19 -0.03 -0.29 -0.04 1.64 1.48 2daqA12 LEU 19 HD13 0.18 0.02 -0.11 -0.04 0.93 0.97 2daqA12 LEU 19 HD23 0.10 -0.00 -0.37 -0.04 0.89 0.57 2daqA12 GLY 20 H -0.02 0.29 -0.06 -0.55 8.43 8.09 2daqA12 GLY 20 HA2 0.04 -0.04 0.23 -0.51 4.01 3.73 2daqA12 GLY 20 HA3 -0.03 0.25 0.77 -0.51 4.01 4.49 2daqA12 ASN 21 H 0.05 0.15 0.07 -0.55 8.53 8.26 2daqA12 ASN 21 HA 0.03 0.03 0.41 -0.75 4.76 4.48 2daqA12 ASN 21 HB2 0.10 0.16 0.31 -0.04 2.88 3.41 2daqA12 ASN 21 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 2daqA12 ASN 21 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.98 2daqA12 ASN 21 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2daqA12 TYR 22 H 0.20 0.91 0.02 -0.55 8.29 8.87 2daqA12 TYR 22 HA 0.05 0.15 0.86 -0.75 4.56 4.87 2daqA12 TYR 22 HB2 0.05 -0.03 0.08 -0.04 3.06 3.13 2daqA12 TYR 22 HB3 0.14 0.07 0.21 -0.04 2.98 3.36 2daqA12 TYR 22 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 2daqA12 TYR 22 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.73 2daqA12 ARG 23 H 0.17 0.05 -0.46 -0.55 8.46 7.66 2daqA12 ARG 23 HA 0.33 -0.03 0.25 -0.75 4.34 4.14 2daqA12 ARG 23 HB2 0.21 -0.03 -0.41 -0.04 1.90 1.63 2daqA12 ARG 23 HB3 0.37 0.21 0.10 -0.04 1.80 2.44 2daqA12 ARG 23 HG2 0.16 0.05 0.01 -0.04 1.67 1.85 2daqA12 ARG 23 HG3 0.22 -0.07 0.09 -0.04 1.67 1.87 2daqA12 ARG 23 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2daqA12 ARG 23 HD3 0.07 -0.04 -0.04 -0.04 3.22 3.17 2daqA12 TRP 24 H 0.69 0.06 0.12 -0.55 7.97 8.30 2daqA12 TRP 24 HA 0.30 -0.06 0.61 -0.75 4.62 4.72 2daqA12 TRP 24 HB2 0.28 -0.06 0.03 -0.04 3.23 3.43 2daqA12 TRP 24 HB3 0.40 0.28 0.08 -0.04 3.23 3.95 2daqA12 TRP 24 HD1 0.10 -0.17 -0.06 -0.04 7.22 7.04 2daqA12 TRP 24 HE1 0.00 -0.00 -0.06 -0.04 10.20 10.10 2daqA12 TRP 24 HE3 0.31 0.07 -0.70 -0.04 7.59 7.24 2daqA12 TRP 24 HZ2 -0.00 -0.02 -0.06 -0.04 7.44 7.32 2daqA12 TRP 24 HZ3 0.34 0.13 -0.13 -0.04 7.13 7.43 2daqA12 TRP 24 HH2 0.22 0.05 -0.10 -0.04 7.19 7.31 2daqA12 TRP 25 H 0.66 0.61 0.23 -0.55 7.97 8.93 2daqA12 TRP 25 HA 0.42 0.18 0.86 -0.75 4.62 5.33 2daqA12 TRP 25 HB2 0.22 0.05 -0.17 -0.04 3.23 3.29 2daqA12 TRP 25 HB3 0.14 -0.05 -0.02 -0.04 3.23 3.26 2daqA12 TRP 25 HD1 -0.11 0.14 -0.05 -0.04 7.22 7.16 2daqA12 TRP 25 HE1 0.02 0.46 0.05 -0.04 10.20 10.68 2daqA12 TRP 25 HE3 0.25 0.17 -0.02 -0.04 7.59 7.95 2daqA12 TRP 25 HZ2 0.02 -0.08 -0.13 -0.04 7.44 7.22 2daqA12 TRP 25 HZ3 0.11 -0.01 0.01 -0.04 7.13 7.20 2daqA12 TRP 25 HH2 0.12 -0.23 -0.18 -0.04 7.19 6.86 2daqA12 PRO 26 HA -0.85 0.17 0.74 -0.51 4.44 3.99 2daqA12 PRO 26 HB2 -0.40 0.02 -0.01 -0.04 2.28 1.85 2daqA12 PRO 26 HB3 -1.64 0.04 0.07 -0.04 2.02 0.45 2daqA12 PRO 26 HG2 -0.71 -0.05 -0.07 -0.04 2.03 1.16 2daqA12 PRO 26 HG3 -0.91 0.03 0.00 -0.04 2.03 1.10 2daqA12 PRO 26 HD2 -2.03 0.09 0.22 -0.04 3.68 1.91 2daqA12 PRO 26 HD3 -0.53 0.18 0.18 -0.04 3.65 3.44 2daqA12 ALA 27 H -0.29 0.83 0.55 -0.55 8.40 8.94 2daqA12 ALA 27 HA -1.40 0.03 0.74 -0.75 4.34 2.95 2daqA12 ALA 27 HB3 -0.68 0.01 -0.21 -0.04 1.41 0.48 2daqA12 GLU 28 H -0.56 0.50 0.30 -0.55 8.60 8.29 2daqA12 GLU 28 HA 0.01 0.31 1.05 -0.75 4.29 4.92 2daqA12 GLU 28 HB2 0.28 -0.00 -0.11 -0.04 2.09 2.22 2daqA12 GLU 28 HB3 0.28 -0.03 0.05 -0.04 1.99 2.25 2daqA12 GLU 28 HG2 0.10 0.11 -0.42 -0.04 2.34 2.09 2daqA12 GLU 28 HG3 0.08 -0.12 -0.28 -0.04 2.34 1.98 2daqA12 ILE 29 H 0.05 0.58 0.22 -0.55 8.25 8.55 2daqA12 ILE 29 HA 0.15 0.03 0.61 -0.75 4.18 4.22 2daqA12 ILE 29 HB 0.02 -0.05 0.15 -0.04 1.89 1.96 2daqA12 ILE 29 HG12 0.28 0.03 -0.06 -0.04 1.49 1.70 2daqA12 ILE 29 HG13 0.11 -0.12 0.00 -0.04 1.21 1.17 2daqA12 ILE 29 HG23 0.12 0.09 -0.11 -0.04 0.93 0.99 2daqA12 ILE 29 HD13 -0.32 0.05 -0.08 -0.04 0.88 0.50 2daqA12 CYS 30 H 0.12 0.82 0.44 -0.55 8.50 9.34 2daqA12 CYS 30 HA 0.03 0.09 0.99 -0.75 4.58 4.93 2daqA12 CYS 30 HB2 0.06 -0.04 -0.11 -0.04 2.97 2.84 2daqA12 CYS 30 HB3 -0.07 -0.01 0.08 -0.04 2.97 2.93 2daqA12 ASN 31 H -0.21 0.08 0.20 -0.55 8.53 8.05 2daqA12 ASN 31 HA -0.92 0.33 0.86 -0.75 4.76 4.28 2daqA12 ASN 31 HB2 -0.32 -0.03 0.12 -0.04 2.88 2.61 2daqA12 ASN 31 HB3 -0.44 -0.08 0.12 -0.04 2.79 2.36 2daqA12 ASN 31 HD21 -0.48 -0.01 0.05 -0.04 7.03 6.55 2daqA12 ASN 31 HD22 -0.37 0.05 0.01 -0.04 7.74 7.39 2daqA12 PRO 32 HA 0.04 0.10 0.50 -0.51 4.44 4.57 2daqA12 PRO 32 HB2 0.19 0.07 -0.00 -0.04 2.28 2.49 2daqA12 PRO 32 HB3 0.48 0.06 0.10 -0.04 2.02 2.62 2daqA12 PRO 32 HG2 0.14 0.05 0.07 -0.04 2.03 2.24 2daqA12 PRO 32 HG3 0.34 0.13 0.11 -0.04 2.03 2.56 2daqA12 PRO 32 HD2 -0.23 0.05 0.25 -0.04 3.68 3.71 2daqA12 PRO 32 HD3 -0.04 0.25 0.29 -0.04 3.65 4.11 2daqA12 ARG 33 H -0.11 0.06 -0.17 -0.55 8.46 7.69 2daqA12 ARG 33 HA -0.03 0.20 0.57 -0.75 4.34 4.32 2daqA12 ARG 33 HB2 -0.09 -0.04 0.00 -0.04 1.90 1.73 2daqA12 ARG 33 HB3 -0.05 0.04 0.08 -0.04 1.80 1.83 2daqA12 ARG 33 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.50 2daqA12 ARG 33 HG3 -0.02 0.02 0.01 -0.04 1.67 1.63 2daqA12 ARG 33 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2daqA12 ARG 33 HD3 -0.01 0.05 0.00 -0.04 3.22 3.23 2daqA12 SER 34 H -0.14 0.02 -0.59 -0.55 8.46 7.21 2daqA12 SER 34 HA -0.11 0.18 0.74 -0.75 4.49 4.55 2daqA12 SER 34 HB2 -0.17 -0.16 0.13 -0.04 3.95 3.70 2daqA12 SER 34 HB3 -0.16 0.00 0.04 -0.04 3.93 3.77 2daqA12 VAL 35 H -0.22 0.27 0.06 -0.55 8.24 7.79 2daqA12 VAL 35 HA -0.57 0.02 0.29 -0.75 4.13 3.12 2daqA12 VAL 35 HB -0.77 -0.02 0.06 -0.04 2.12 1.35 2daqA12 VAL 35 HG13 -0.36 0.01 -0.05 -0.04 0.97 0.52 2daqA12 VAL 35 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 2daqA12 PRO 36 HA -0.10 0.23 0.57 -0.51 4.44 4.63 2daqA12 PRO 36 HB2 -0.05 -0.13 0.06 -0.04 2.28 2.12 2daqA12 PRO 36 HB3 -0.06 0.12 0.13 -0.04 2.02 2.17 2daqA12 PRO 36 HG2 -0.08 -0.02 0.09 -0.04 2.03 1.97 2daqA12 PRO 36 HG3 -0.04 0.11 0.08 -0.04 2.03 2.15 2daqA12 PRO 36 HD2 -0.80 0.03 0.19 -0.04 3.68 3.06 2daqA12 PRO 36 HD3 -0.65 0.17 0.18 -0.04 3.65 3.30 2daqA12 LEU 37 H -0.03 0.23 0.16 -0.55 8.37 8.18 2daqA12 LEU 37 HA 0.01 0.11 0.31 -0.75 4.35 4.02 2daqA12 LEU 37 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 2daqA12 LEU 37 HB3 0.00 0.04 -0.06 -0.04 1.64 1.59 2daqA12 LEU 37 HG -0.00 0.02 0.02 -0.04 1.64 1.63 2daqA12 LEU 37 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 2daqA12 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2daqA12 ASN 38 H -0.01 0.02 -0.48 -0.55 8.53 7.52 2daqA12 ASN 38 HA 0.03 0.07 0.27 -0.75 4.76 4.37 2daqA12 ASN 38 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2daqA12 ASN 38 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.74 2daqA12 ASN 38 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 2daqA12 ASN 38 HD22 0.02 -0.03 0.01 -0.04 7.74 7.71 2daqA12 ILE 39 H -0.02 0.47 -0.24 -0.55 8.25 7.92 2daqA12 ILE 39 HA 0.16 0.10 0.53 -0.75 4.18 4.22 2daqA12 ILE 39 HB -0.12 0.06 0.02 -0.04 1.89 1.81 2daqA12 ILE 39 HG12 -0.17 0.01 0.07 -0.04 1.49 1.36 2daqA12 ILE 39 HG13 -0.32 -0.05 0.03 -0.04 1.21 0.82 2daqA12 ILE 39 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 2daqA12 ILE 39 HD13 0.11 0.02 -0.14 -0.04 0.88 0.82 2daqA12 GLN 40 H 0.09 0.37 -0.13 -0.55 8.47 8.26 2daqA12 GLN 40 HA 0.42 -0.04 0.24 -0.75 4.36 4.23 2daqA12 GLN 40 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 2daqA12 GLN 40 HB3 0.09 -0.01 -0.03 -0.04 2.02 2.03 2daqA12 GLN 40 HG2 0.16 -0.07 0.01 -0.04 2.40 2.46 2daqA12 GLN 40 HG3 0.03 -0.01 -0.33 -0.04 2.39 2.04 2daqA12 GLN 40 HE21 -0.05 0.34 -0.28 -0.04 6.97 6.93 2daqA12 GLN 40 HE22 -0.02 -0.11 -0.07 -0.04 7.69 7.44 2daqA12 GLY 41 H 0.07 0.76 -0.47 -0.55 8.43 8.25 2daqA12 GLY 41 HA2 0.00 -0.05 0.26 -0.51 4.01 3.71 2daqA12 GLY 41 HA3 0.03 -0.01 0.19 -0.51 4.01 3.71 2daqA12 LEU 42 H 0.14 0.60 -0.39 -0.55 8.37 8.18 2daqA12 LEU 42 HA 0.02 -0.04 0.34 -0.75 4.35 3.92 2daqA12 LEU 42 HB2 0.30 -0.12 0.11 -0.04 1.64 1.89 2daqA12 LEU 42 HB3 0.17 -0.10 -0.02 -0.04 1.64 1.64 2daqA12 LEU 42 HG 0.22 0.18 0.25 -0.04 1.64 2.26 2daqA12 LEU 42 HD13 0.44 -0.06 -0.02 -0.04 0.93 1.24 2daqA12 LEU 42 HD23 0.14 -0.03 0.02 -0.04 0.89 0.99 2daqA12 LYS 43 H -0.82 0.02 -0.11 -0.55 8.42 6.96 2daqA12 LYS 43 HA -1.04 -0.14 0.29 -0.75 4.32 2.68 2daqA12 LYS 43 HB2 -0.22 0.21 -0.54 -0.04 1.87 1.27 2daqA12 LYS 43 HB3 -0.23 0.02 0.06 -0.04 1.79 1.60 2daqA12 LYS 43 HG2 -0.18 -0.03 -0.07 -0.04 1.46 1.13 2daqA12 LYS 43 HG3 -0.39 -0.12 -0.06 -0.04 1.46 0.85 2daqA12 LYS 43 HD2 -0.38 -0.08 0.00 -0.04 1.69 1.19 2daqA12 LYS 43 HD3 -0.15 0.25 -0.06 -0.04 1.68 1.68 2daqA12 LYS 43 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.82 2daqA12 LYS 43 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.78 2daqA12 HIS 44 H -0.59 0.03 -0.02 -0.55 8.41 7.28 2daqA12 HIS 44 HA -0.14 0.27 0.72 -0.75 4.63 4.72 2daqA12 HIS 44 HB2 0.02 0.05 -0.07 -0.04 3.26 3.22 2daqA12 HIS 44 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.06 2daqA12 HIS 44 HD2 0.05 0.08 -0.05 -0.04 6.97 7.00 2daqA12 HIS 44 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 2daqA12 ASP 45 H 0.00 0.03 -0.06 -0.55 8.40 7.83 2daqA12 ASP 45 HA -0.18 0.21 0.49 -0.75 4.63 4.40 2daqA12 ASP 45 HB2 -0.76 -0.04 -0.31 -0.04 2.71 1.57 2daqA12 ASP 45 HB3 -0.00 -0.16 0.06 -0.04 2.70 2.55 2daqA12 LEU 46 H 0.23 -0.03 -0.00 -0.55 8.37 8.02 2daqA12 LEU 46 HA 0.07 0.18 0.50 -0.75 4.35 4.34 2daqA12 LEU 46 HB2 0.05 -0.08 -0.24 -0.04 1.64 1.33 2daqA12 LEU 46 HB3 0.08 -0.00 0.06 -0.04 1.64 1.73 2daqA12 LEU 46 HG 0.02 0.26 0.23 -0.04 1.64 2.11 2daqA12 LEU 46 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2daqA12 LEU 46 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2daqA12 GLY 47 H 0.15 0.09 0.11 -0.55 8.43 8.23 2daqA12 GLY 47 HA2 0.17 0.09 0.34 -0.51 4.01 4.09 2daqA12 GLY 47 HA3 0.17 -0.05 0.33 -0.51 4.01 3.96 2daqA12 ASP 48 H 0.19 -0.18 -0.17 -0.55 8.40 7.69 2daqA12 ASP 48 HA -0.11 0.35 0.05 -0.75 4.63 4.17 2daqA12 ASP 48 HB2 0.17 -0.19 -0.08 -0.04 2.71 2.57 2daqA12 ASP 48 HB3 0.27 0.00 -0.24 -0.04 2.70 2.69 2daqA12 PHE 49 H -0.72 0.36 0.34 -0.55 8.34 7.77 2daqA12 PHE 49 HA 0.43 0.21 1.01 -0.75 4.62 5.51 2daqA12 PHE 49 HB2 0.09 0.07 0.07 -0.04 3.15 3.33 2daqA12 PHE 49 HB3 0.10 0.11 0.08 -0.04 3.06 3.31 2daqA12 PHE 49 HD2 0.04 0.10 -0.09 -0.04 7.28 7.29 2daqA12 PHE 49 HE2 0.02 -0.11 0.09 -0.04 7.38 7.34 2daqA12 PHE 49 HZ 0.02 -0.22 -0.03 -0.04 7.32 7.05 2daqA12 PRO 50 HA -0.96 0.13 0.55 -0.51 4.44 3.65 2daqA12 PRO 50 HB2 -0.36 -0.05 -0.22 -0.04 2.28 1.62 2daqA12 PRO 50 HB3 -1.21 -0.00 -0.08 -0.04 2.02 0.69 2daqA12 PRO 50 HG2 -0.06 0.05 -0.33 -0.04 2.03 1.65 2daqA12 PRO 50 HG3 -0.17 -0.01 -0.12 -0.04 2.03 1.68 2daqA12 PRO 50 HD2 0.36 0.20 0.26 -0.04 3.68 4.46 2daqA12 PRO 50 HD3 0.25 0.17 0.23 -0.04 3.65 4.25 2daqA12 VAL 51 H -0.12 0.32 0.35 -0.55 8.24 8.24 2daqA12 VAL 51 HA 0.11 0.05 0.94 -0.75 4.13 4.47 2daqA12 VAL 51 HB 0.05 -0.04 -0.19 -0.04 2.12 1.90 2daqA12 VAL 51 HG13 0.31 0.09 -0.30 -0.04 0.97 1.03 2daqA12 VAL 51 HG23 0.22 -0.01 -0.10 -0.04 0.95 1.02 2daqA12 PHE 52 H 0.08 0.63 0.21 -0.55 8.34 8.71 2daqA12 PHE 52 HA -0.13 0.22 0.92 -0.75 4.62 4.87 2daqA12 PHE 52 HB2 0.07 -0.02 -0.06 -0.04 3.15 3.10 2daqA12 PHE 52 HB3 -0.14 0.05 0.15 -0.04 3.06 3.07 2daqA12 PHE 52 HD2 -0.63 -0.01 -0.17 -0.04 7.28 6.43 2daqA12 PHE 52 HE2 -0.28 0.03 -0.17 -0.04 7.38 6.92 2daqA12 PHE 52 HZ -1.07 0.03 -0.09 -0.04 7.32 6.15 2daqA12 PHE 53 H -0.17 0.57 0.24 -0.55 8.34 8.42 2daqA12 PHE 53 HA -0.45 0.14 0.85 -0.75 4.62 4.41 2daqA12 PHE 53 HB2 -0.31 -0.06 0.29 -0.04 3.15 3.02 2daqA12 PHE 53 HB3 -0.27 0.05 0.06 -0.04 3.06 2.86 2daqA12 PHE 53 HD2 -0.16 0.01 -0.09 -0.04 7.28 6.99 2daqA12 PHE 53 HE2 0.03 0.01 -0.16 -0.04 7.38 7.22 2daqA12 PHE 53 HZ -0.01 0.01 -0.15 -0.04 7.32 7.12 2daqA12 PHE 54 H -0.57 0.35 0.30 -0.55 8.34 7.87 2daqA12 PHE 54 HA -0.05 0.07 0.37 -0.75 4.62 4.26 2daqA12 PHE 54 HB2 -0.04 0.05 0.08 -0.04 3.15 3.19 2daqA12 PHE 54 HB3 0.00 -0.02 0.16 -0.04 3.06 3.17 2daqA12 PHE 54 HD2 -0.14 0.01 -0.21 -0.04 7.28 6.90 2daqA12 PHE 54 HE2 -0.10 0.03 -0.14 -0.04 7.38 7.12 2daqA12 PHE 54 HZ -0.09 0.01 -0.14 -0.04 7.32 7.06 2daqA12 GLY 55 H 0.28 0.18 0.00 -0.55 8.43 8.35 2daqA12 GLY 55 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 2daqA12 GLY 55 HA3 0.47 0.09 0.40 -0.51 4.01 4.46 2daqA12 SER 56 H 0.04 0.64 -0.14 -0.55 8.46 8.46 2daqA12 SER 56 HA -0.14 0.09 0.54 -0.75 4.49 4.22 2daqA12 SER 56 HB2 -0.20 0.01 -0.04 -0.04 3.95 3.68 2daqA12 SER 56 HB3 -0.36 -0.04 0.03 -0.04 3.93 3.52 2daqA12 HIS 57 H -0.10 0.43 -0.12 -0.55 8.41 8.07 2daqA12 HIS 57 HA -0.84 0.05 0.28 -0.75 4.63 3.37 2daqA12 HIS 57 HB2 0.02 0.27 -0.01 -0.04 3.26 3.50 2daqA12 HIS 57 HB3 0.23 -0.05 0.10 -0.04 3.20 3.44 2daqA12 HIS 57 HD2 -0.19 0.02 -0.07 -0.04 6.97 6.68 2daqA12 HIS 57 HE1 0.13 0.00 -0.04 -0.04 7.75 7.80 2daqA12 ASP 58 H -0.40 0.19 0.18 -0.55 8.40 7.82 2daqA12 ASP 58 HA -0.36 0.20 0.90 -0.75 4.63 4.62 2daqA12 ASP 58 HB2 -0.49 -0.04 -0.07 -0.04 2.71 2.07 2daqA12 ASP 58 HB3 -0.48 0.06 0.02 -0.04 2.70 2.26 2daqA12 TYR 59 H -0.34 0.16 0.17 -0.55 8.29 7.73 2daqA12 TYR 59 HA -0.17 0.43 1.02 -0.75 4.56 5.09 2daqA12 TYR 59 HB2 -0.19 -0.01 0.10 -0.04 3.06 2.91 2daqA12 TYR 59 HB3 -0.21 0.00 0.04 -0.04 2.98 2.77 2daqA12 TYR 59 HD2 -0.03 0.05 -0.08 -0.04 7.15 7.05 2daqA12 TYR 59 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.61 2daqA12 TYR 60 H -0.02 0.38 0.34 -0.55 8.29 8.45 2daqA12 TYR 60 HA 0.01 0.12 0.63 -0.75 4.56 4.56 2daqA12 TYR 60 HB2 -0.05 -0.03 -0.11 -0.04 3.06 2.83 2daqA12 TYR 60 HB3 -0.07 0.06 -0.04 -0.04 2.98 2.89 2daqA12 TYR 60 HD2 -0.93 -0.03 -0.06 -0.04 7.15 6.09 2daqA12 TYR 60 HE2 -0.50 -0.03 -0.08 -0.04 6.85 6.19 2daqA12 TRP 61 H 0.38 0.19 0.11 -0.55 7.97 8.10 2daqA12 TRP 61 HA -0.01 0.34 0.76 -0.75 4.62 4.96 2daqA12 TRP 61 HB2 0.06 0.03 -0.01 -0.04 3.23 3.27 2daqA12 TRP 61 HB3 0.01 -0.06 -0.15 -0.04 3.23 2.98 2daqA12 TRP 61 HD1 0.08 0.04 -0.11 -0.04 7.22 7.19 2daqA12 TRP 61 HE1 0.03 0.27 -0.24 -0.04 10.20 10.22 2daqA12 TRP 61 HE3 0.05 -0.02 -0.68 -0.04 7.59 6.89 2daqA12 TRP 61 HZ2 0.03 0.01 -0.13 -0.04 7.44 7.31 2daqA12 TRP 61 HZ3 0.16 0.26 0.05 -0.04 7.13 7.55 2daqA12 TRP 61 HH2 0.10 -0.00 -0.01 -0.04 7.19 7.24 2daqA12 VAL 62 H -0.20 0.40 0.15 -0.55 8.24 8.04 2daqA12 VAL 62 HA -0.18 0.07 0.63 -0.75 4.13 3.90 2daqA12 VAL 62 HB -0.35 -0.07 -0.12 -0.04 2.12 1.54 2daqA12 VAL 62 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.64 2daqA12 VAL 62 HG23 -0.33 0.02 -0.13 -0.04 0.95 0.46 2daqA12 HIS 63 H -0.16 0.16 0.09 -0.55 8.41 7.96 2daqA12 HIS 63 HA -0.12 -0.07 0.32 -0.75 4.63 4.00 2daqA12 HIS 63 HB2 0.02 0.07 0.12 -0.04 3.26 3.44 2daqA12 HIS 63 HB3 -0.07 -0.01 0.14 -0.04 3.20 3.22 2daqA12 HIS 63 HD2 -0.11 0.01 0.11 -0.04 6.97 6.93 2daqA12 HIS 63 HE1 0.04 0.04 0.08 -0.04 7.75 7.87 2daqA12 GLN 64 H -0.10 0.26 0.17 -0.55 8.47 8.25 2daqA12 GLN 64 HA 0.21 0.16 0.40 -0.75 4.36 4.37 2daqA12 GLN 64 HB2 0.21 -0.04 0.16 -0.04 2.15 2.44 2daqA12 GLN 64 HB3 0.34 0.24 -0.04 -0.04 2.02 2.53 2daqA12 GLN 64 HG2 0.20 -0.07 -0.20 -0.04 2.40 2.30 2daqA12 GLN 64 HG3 0.22 -0.02 -0.18 -0.04 2.39 2.37 2daqA12 GLN 64 HE21 0.12 -0.03 -0.07 -0.04 6.97 6.95 2daqA12 GLN 64 HE22 0.07 0.07 -0.05 -0.04 7.69 7.73 2daqA12 GLY 65 H 0.18 0.24 0.11 -0.55 8.43 8.42 2daqA12 GLY 65 HA2 0.14 0.12 0.42 -0.51 4.01 4.19 2daqA12 GLY 65 HA3 0.16 0.13 0.58 -0.51 4.01 4.38 2daqA12 ARG 66 H 0.01 0.25 -0.75 -0.55 8.46 7.41 2daqA12 ARG 66 HA 0.14 0.07 0.28 -0.75 4.34 4.08 2daqA12 ARG 66 HB2 -0.19 -0.06 -0.07 -0.04 1.90 1.53 2daqA12 ARG 66 HB3 -0.04 -0.01 -0.08 -0.04 1.80 1.62 2daqA12 ARG 66 HG2 -0.08 0.04 0.02 -0.04 1.67 1.60 2daqA12 ARG 66 HG3 -0.04 0.02 0.06 -0.04 1.67 1.68 2daqA12 ARG 66 HD2 0.00 0.05 0.04 -0.04 3.22 3.27 2daqA12 ARG 66 HD3 -0.11 -0.05 0.02 -0.04 3.22 3.05 2daqA12 VAL 67 H 0.23 -0.12 -0.76 -0.55 8.24 7.05 2daqA12 VAL 67 HA 0.45 0.32 0.80 -0.75 4.13 4.95 2daqA12 VAL 67 HB 0.25 0.00 -0.20 -0.04 2.12 2.13 2daqA12 VAL 67 HG13 0.23 -0.02 -0.28 -0.04 0.97 0.86 2daqA12 VAL 67 HG23 0.26 -0.01 -0.24 -0.04 0.95 0.91 2daqA12 PHE 68 H 0.65 0.33 0.22 -0.55 8.34 8.99 2daqA12 PHE 68 HA 0.21 0.26 0.95 -0.75 4.62 5.29 2daqA12 PHE 68 HB2 0.28 0.12 0.09 -0.04 3.15 3.61 2daqA12 PHE 68 HB3 0.25 -0.02 -0.07 -0.04 3.06 3.17 2daqA12 PHE 68 HD2 0.11 0.08 -0.11 -0.04 7.28 7.32 2daqA12 PHE 68 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.29 2daqA12 PHE 68 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.18 2daqA12 PRO 69 HA 0.21 0.14 0.63 -0.51 4.44 4.90 2daqA12 PRO 69 HB2 0.10 0.04 -0.04 -0.04 2.28 2.34 2daqA12 PRO 69 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 2daqA12 PRO 69 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 2daqA12 PRO 69 HG3 -0.12 0.05 0.09 -0.04 2.03 2.01 2daqA12 PRO 69 HD2 -0.46 0.08 0.21 -0.04 3.68 3.47 2daqA12 PRO 69 HD3 -0.39 0.19 0.25 -0.04 3.65 3.66 2daqA12 TYR 70 H 0.36 0.44 0.30 -0.55 8.29 8.84 2daqA12 TYR 70 HA 0.44 0.06 0.70 -0.75 4.56 5.00 2daqA12 TYR 70 HB2 0.00 -0.08 -0.21 -0.04 3.06 2.73 2daqA12 TYR 70 HB3 0.10 0.17 0.04 -0.04 2.98 3.25 2daqA12 TYR 70 HD2 -0.44 -0.08 -0.38 -0.04 7.15 6.21 2daqA12 TYR 70 HE2 -0.66 -0.09 -0.12 -0.04 6.85 5.94 2daqA12 VAL 71 H -0.18 0.13 0.13 -0.55 8.24 7.77 2daqA12 VAL 71 HA 0.12 0.20 0.82 -0.75 4.13 4.52 2daqA12 VAL 71 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 2daqA12 VAL 71 HG13 0.05 0.03 -0.14 -0.04 0.97 0.87 2daqA12 VAL 71 HG23 -0.10 -0.03 -0.19 -0.04 0.95 0.59 2daqA12 GLU 72 H 0.05 0.06 0.10 -0.55 8.60 8.27 2daqA12 GLU 72 HA -0.18 0.25 1.00 -0.75 4.29 4.60 2daqA12 GLU 72 HB2 0.19 0.04 0.02 -0.04 2.09 2.29 2daqA12 GLU 72 HB3 0.18 -0.03 0.11 -0.04 1.99 2.21 2daqA12 GLU 72 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2daqA12 GLU 72 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.21 2daqA12 GLY 73 H 0.06 0.11 0.10 -0.55 8.43 8.15 2daqA12 GLY 73 HA2 0.00 0.20 0.87 -0.51 4.01 4.58 2daqA12 GLY 73 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2daqA12 ASP 74 H -0.03 0.24 -0.11 -0.55 8.40 7.95 2daqA12 ASP 74 HA -0.01 0.10 0.43 -0.75 4.63 4.39 2daqA12 ASP 74 HB2 -0.01 -0.11 -0.44 -0.04 2.71 2.11 2daqA12 ASP 74 HB3 -0.03 0.01 -0.11 -0.04 2.70 2.54 2daqA12 LYS 75 H -0.06 0.24 0.05 -0.55 8.42 8.09 2daqA12 LYS 75 HA -0.07 0.17 0.66 -0.75 4.32 4.32 2daqA12 LYS 75 HB2 -0.08 -0.04 -0.27 -0.04 1.87 1.43 2daqA12 LYS 75 HB3 -0.13 0.04 -0.09 -0.04 1.79 1.56 2daqA12 LYS 75 HG2 -0.11 -0.08 0.17 -0.04 1.46 1.39 2daqA12 LYS 75 HG3 -0.08 0.09 0.10 -0.04 1.46 1.52 2daqA12 LYS 75 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.46 2daqA12 LYS 75 HD3 -0.19 0.06 0.01 -0.04 1.68 1.52 2daqA12 LYS 75 HE2 -0.13 -0.00 0.01 -0.04 2.99 2.83 2daqA12 LYS 75 HE3 -0.09 0.01 0.03 -0.04 2.99 2.89 2daqA12 SER 76 H -0.10 0.22 0.14 -0.55 8.46 8.18 2daqA12 SER 76 HA -0.04 0.23 0.98 -0.75 4.49 4.90 2daqA12 SER 76 HB2 -0.01 -0.06 -0.09 -0.04 3.95 3.76 2daqA12 SER 76 HB3 -0.03 0.05 -0.09 -0.04 3.93 3.83 2daqA12 PHE 77 H 0.12 0.03 0.11 -0.55 8.34 8.04 2daqA12 PHE 77 HA -0.27 0.24 0.86 -0.75 4.62 4.69 2daqA12 PHE 77 HB2 -0.07 0.01 0.08 -0.04 3.15 3.13 2daqA12 PHE 77 HB3 -0.05 -0.04 0.02 -0.04 3.06 2.95 2daqA12 PHE 77 HD2 -0.60 0.01 -0.11 -0.04 7.28 6.54 2daqA12 PHE 77 HE2 -1.10 -0.02 -0.06 -0.04 7.38 6.16 2daqA12 PHE 77 HZ -1.13 -0.01 -0.06 -0.04 7.32 6.08 2daqA12 ALA 78 H 0.18 -0.07 0.07 -0.55 8.40 8.03 2daqA12 ALA 78 HA 0.09 0.24 0.65 -0.75 4.34 4.57 2daqA12 ALA 78 HB3 0.29 -0.00 -0.06 -0.04 1.41 1.60 2daqA12 GLU 79 H 0.11 0.06 0.13 -0.55 8.60 8.36 2daqA12 GLU 79 HA 0.04 0.01 0.39 -0.75 4.29 3.98 2daqA12 GLU 79 HB2 0.03 0.09 -0.07 -0.04 2.09 2.09 2daqA12 GLU 79 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 2daqA12 GLU 79 HG2 0.03 0.09 0.07 -0.04 2.34 2.48 2daqA12 GLU 79 HG3 0.07 -0.17 0.11 -0.04 2.34 2.31 2daqA12 GLY 80 H 0.07 0.19 0.03 -0.55 8.43 8.17 2daqA12 GLY 80 HA2 0.04 0.08 0.47 -0.51 4.01 4.08 2daqA12 GLY 80 HA3 0.05 0.13 0.23 -0.51 4.01 3.91 2daqA12 GLN 81 H 0.04 0.14 0.13 -0.55 8.47 8.24 2daqA12 GLN 81 HA 0.05 0.12 0.69 -0.75 4.36 4.47 2daqA12 GLN 81 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 2daqA12 GLN 81 HB3 0.03 0.01 -0.06 -0.04 2.02 1.96 2daqA12 GLN 81 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.36 2daqA12 GLN 81 HG3 0.04 0.06 0.08 -0.04 2.39 2.53 2daqA12 GLN 81 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2daqA12 GLN 81 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 2daqA12 THR 82 H 0.07 0.25 0.20 -0.55 8.28 8.26 2daqA12 THR 82 HA 0.07 0.13 0.91 -0.75 4.39 4.74 2daqA12 THR 82 HB 0.17 -0.02 -0.11 -0.04 4.32 4.32 2daqA12 THR 82 HG23 0.15 0.02 0.00 -0.04 1.22 1.35 2daqA12 SER 83 H 0.06 0.07 0.11 -0.55 8.46 8.15 2daqA12 SER 83 HA 0.04 -0.03 0.35 -0.75 4.49 4.10 2daqA12 SER 83 HB2 0.05 -0.00 0.15 -0.04 3.95 4.11 2daqA12 SER 83 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 2daqA12 ILE 84 H 0.04 0.02 0.17 -0.55 8.25 7.92 2daqA12 ILE 84 HA 0.03 0.01 0.36 -0.75 4.18 3.83 2daqA12 ILE 84 HB 0.04 -0.01 -0.06 -0.04 1.89 1.81 2daqA12 ILE 84 HG12 0.03 -0.06 0.12 -0.04 1.49 1.55 2daqA12 ILE 84 HG13 0.03 0.03 0.18 -0.04 1.21 1.40 2daqA12 ILE 84 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 2daqA12 ILE 84 HD13 0.02 0.02 0.04 -0.04 0.88 0.92 2daqA12 ASN 85 H 0.04 0.04 0.15 -0.55 8.53 8.21 2daqA12 ASN 85 HA 0.04 0.06 0.37 -0.75 4.76 4.48 2daqA12 ASN 85 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 2daqA12 ASN 85 HB3 0.04 -0.10 0.06 -0.04 2.79 2.76 2daqA12 ASN 85 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 2daqA12 ASN 85 HD22 0.02 0.02 0.00 -0.04 7.74 7.75 2daqA12 LYS 86 H 0.06 -0.01 -0.04 -0.55 8.42 7.88 2daqA12 LYS 86 HA 0.10 -0.05 0.38 -0.75 4.32 4.00 2daqA12 LYS 86 HB2 0.10 0.48 -0.46 -0.04 1.87 1.96 2daqA12 LYS 86 HB3 0.16 -0.06 0.22 -0.04 1.79 2.07 2daqA12 LYS 86 HG2 0.15 0.01 -0.00 -0.04 1.46 1.57 2daqA12 LYS 86 HG3 0.16 -0.20 0.06 -0.04 1.46 1.44 2daqA12 LYS 86 HD2 0.09 -0.07 0.03 -0.04 1.69 1.69 2daqA12 LYS 86 HD3 0.10 0.19 -0.04 -0.04 1.68 1.88 2daqA12 LYS 86 HE2 0.09 -0.04 0.02 -0.04 2.99 3.03 2daqA12 LYS 86 HE3 0.11 0.01 0.01 -0.04 2.99 3.07 2daqA12 THR 87 H 0.14 0.18 0.12 -0.55 8.28 8.17 2daqA12 THR 87 HA 0.12 0.08 0.36 -0.75 4.39 4.21 2daqA12 THR 87 HB 0.21 -0.00 0.11 -0.04 4.32 4.60 2daqA12 THR 87 HG23 0.20 0.03 -0.16 -0.04 1.22 1.25 2daqA12 PHE 88 H 0.43 0.09 -0.21 -0.55 8.34 8.10 2daqA12 PHE 88 HA -0.54 0.07 0.33 -0.75 4.62 3.73 2daqA12 PHE 88 HB2 0.10 0.02 0.09 -0.04 3.15 3.32 2daqA12 PHE 88 HB3 0.01 0.00 0.05 -0.04 3.06 3.09 2daqA12 PHE 88 HD2 -0.44 0.01 -0.01 -0.04 7.28 6.80 2daqA12 PHE 88 HE2 -0.01 0.08 -0.01 -0.04 7.38 7.41 2daqA12 PHE 88 HZ 0.13 -0.00 -0.05 -0.04 7.32 7.36 2daqA12 LYS 89 H 0.15 0.30 -0.20 -0.55 8.42 8.13 2daqA12 LYS 89 HA -0.13 -0.03 0.40 -0.75 4.32 3.80 2daqA12 LYS 89 HB2 0.07 0.40 0.27 -0.04 1.87 2.57 2daqA12 LYS 89 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2daqA12 LYS 89 HG2 -0.01 -0.09 0.07 -0.04 1.46 1.39 2daqA12 LYS 89 HG3 0.06 -0.02 0.13 -0.04 1.46 1.58 2daqA12 LYS 89 HD2 0.06 -0.09 0.17 -0.04 1.69 1.79 2daqA12 LYS 89 HD3 0.04 0.14 0.14 -0.04 1.68 1.96 2daqA12 LYS 89 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 2daqA12 LYS 89 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2daqA12 LYS 90 H 0.02 0.31 -0.10 -0.55 8.42 8.10 2daqA12 LYS 90 HA -0.02 -0.02 0.37 -0.75 4.32 3.89 2daqA12 LYS 90 HB2 0.05 0.06 0.20 -0.04 1.87 2.13 2daqA12 LYS 90 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 2daqA12 LYS 90 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2daqA12 LYS 90 HG3 0.02 -0.04 0.11 -0.04 1.46 1.50 2daqA12 LYS 90 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2daqA12 LYS 90 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2daqA12 LYS 90 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 2daqA12 LYS 90 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2daqA12 ALA 91 H -0.07 0.52 -0.35 -0.55 8.40 7.95 2daqA12 ALA 91 HA 0.02 -0.16 0.43 -0.75 4.34 3.87 2daqA12 ALA 91 HB3 -0.30 0.03 -0.10 -0.04 1.41 1.00 2daqA12 LEU 92 H -0.60 0.77 0.21 -0.55 8.37 8.21 2daqA12 LEU 92 HA -0.46 -0.05 0.38 -0.75 4.35 3.46 2daqA12 LEU 92 HB2 -0.29 0.07 0.22 -0.04 1.64 1.60 2daqA12 LEU 92 HB3 -0.24 -0.09 0.08 -0.04 1.64 1.35 2daqA12 LEU 92 HG -1.32 0.20 -0.05 -0.04 1.64 0.43 2daqA12 LEU 92 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.57 2daqA12 LEU 92 HD23 -0.57 -0.01 0.03 -0.04 0.89 0.30 2daqA12 GLU 93 H -0.19 0.77 -0.13 -0.55 8.60 8.50 2daqA12 GLU 93 HA -0.13 -0.00 0.41 -0.75 4.29 3.82 2daqA12 GLU 93 HB2 -0.09 0.07 0.12 -0.04 2.09 2.15 2daqA12 GLU 93 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.85 2daqA12 GLU 93 HG2 -0.07 -0.05 0.01 -0.04 2.34 2.19 2daqA12 GLU 93 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.21 2daqA12 GLU 94 H -0.15 0.66 0.13 -0.55 8.60 8.69 2daqA12 GLU 94 HA -0.15 -0.05 0.39 -0.75 4.29 3.72 2daqA12 GLU 94 HB2 -0.09 0.19 0.36 -0.04 2.09 2.50 2daqA12 GLU 94 HB3 -0.21 -0.08 0.04 -0.04 1.99 1.70 2daqA12 GLU 94 HG2 0.01 -0.04 0.12 -0.04 2.34 2.39 2daqA12 GLU 94 HG3 0.11 0.04 0.11 -0.04 2.34 2.56 2daqA12 ALA 95 H -0.70 0.95 -0.07 -0.55 8.40 8.04 2daqA12 ALA 95 HA -1.86 -0.10 0.30 -0.75 4.34 1.93 2daqA12 ALA 95 HB3 -0.63 0.04 -0.00 -0.04 1.41 0.78 2daqA12 ALA 96 H -0.34 0.55 -0.15 -0.55 8.40 7.92 2daqA12 ALA 96 HA -0.21 -0.04 0.41 -0.75 4.34 3.74 2daqA12 ALA 96 HB3 -0.10 0.00 0.18 -0.04 1.41 1.45 2daqA12 LYS 97 H -0.16 0.56 0.04 -0.55 8.42 8.31 2daqA12 LYS 97 HA -0.05 -0.02 0.34 -0.75 4.32 3.84 2daqA12 LYS 97 HB2 -0.10 0.04 0.11 -0.04 1.87 1.88 2daqA12 LYS 97 HB3 -0.09 -0.03 0.11 -0.04 1.79 1.74 2daqA12 LYS 97 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2daqA12 LYS 97 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.41 2daqA12 LYS 97 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 2daqA12 LYS 97 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 2daqA12 LYS 97 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2daqA12 LYS 97 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2daqA12 ARG 98 H -0.19 0.58 -0.04 -0.55 8.46 8.26 2daqA12 ARG 98 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 2daqA12 ARG 98 HB2 -0.21 0.21 0.15 -0.04 1.90 2.01 2daqA12 ARG 98 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.71 2daqA12 ARG 98 HG2 -0.06 0.03 0.03 -0.04 1.67 1.62 2daqA12 ARG 98 HG3 0.23 -0.05 -0.04 -0.04 1.67 1.77 2daqA12 ARG 98 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.23 2daqA12 ARG 98 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 2daqA12 PHE 99 H -0.05 0.60 -0.00 -0.55 8.34 8.34 2daqA12 PHE 99 HA -0.10 -0.08 0.41 -0.75 4.62 4.09 2daqA12 PHE 99 HB2 -0.39 -0.01 0.17 -0.04 3.15 2.88 2daqA12 PHE 99 HB3 -0.19 0.22 0.18 -0.04 3.06 3.23 2daqA12 PHE 99 HD2 -0.09 -0.00 -0.09 -0.04 7.28 7.05 2daqA12 PHE 99 HE2 0.13 0.04 -0.00 -0.04 7.38 7.50 2daqA12 PHE 99 HZ 0.13 -0.09 -0.00 -0.04 7.32 7.32 2daqA12 GLN 100 H 0.05 0.67 -0.30 -0.55 8.47 8.34 2daqA12 GLN 100 HA 0.04 -0.00 0.59 -0.75 4.36 4.23 2daqA12 GLN 100 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 2daqA12 GLN 100 HB3 0.03 -0.10 0.07 -0.04 2.02 1.98 2daqA12 GLN 100 HG2 0.17 -0.00 -0.05 -0.04 2.40 2.47 2daqA12 GLN 100 HG3 0.02 -0.12 -0.40 -0.04 2.39 1.86 2daqA12 GLN 100 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 2daqA12 GLN 100 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2daqA12 GLU 101 H -0.04 0.60 0.11 -0.55 8.60 8.73 2daqA12 GLU 101 HA -0.04 0.04 0.53 -0.75 4.29 4.07 2daqA12 GLU 101 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.15 2daqA12 GLU 101 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 2daqA12 GLU 101 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 2daqA12 GLU 101 HG3 -0.04 -0.05 -0.55 -0.04 2.34 1.66 2daqA12 LEU 102 H -0.08 0.69 0.12 -0.55 8.37 8.56 2daqA12 LEU 102 HA -0.07 -0.03 0.33 -0.75 4.35 3.83 2daqA12 LEU 102 HB2 -0.15 0.05 0.12 -0.04 1.64 1.62 2daqA12 LEU 102 HB3 -0.14 0.04 0.02 -0.04 1.64 1.52 2daqA12 LEU 102 HG -0.05 0.01 0.05 -0.04 1.64 1.60 2daqA12 LEU 102 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 2daqA12 LEU 102 HD23 -0.03 -0.05 -0.06 -0.04 0.89 0.70 2daqA12 LYS 103 H -0.22 0.29 -0.15 -0.55 8.42 7.79 2daqA12 LYS 103 HA -0.12 -0.02 0.34 -0.75 4.32 3.77 2daqA12 LYS 103 HB2 -0.11 -0.05 0.04 -0.04 1.87 1.71 2daqA12 LYS 103 HB3 -0.27 -0.05 0.14 -0.04 1.79 1.57 2daqA12 LYS 103 HG2 -0.15 0.03 0.06 -0.04 1.46 1.36 2daqA12 LYS 103 HG3 -0.07 0.05 0.03 -0.04 1.46 1.42 2daqA12 LYS 103 HD2 -0.18 -0.11 0.06 -0.04 1.69 1.41 2daqA12 LYS 103 HD3 -0.13 0.13 0.04 -0.04 1.68 1.68 2daqA12 LYS 103 HE2 0.12 -0.09 0.00 -0.04 2.99 2.98 2daqA12 LYS 103 HE3 0.03 0.03 0.07 -0.04 2.99 3.08 2daqA12 ALA 104 H -0.07 0.27 -0.39 -0.55 8.40 7.66 2daqA12 ALA 104 HA -0.03 -0.13 0.40 -0.75 4.34 3.83 2daqA12 ALA 104 HB3 -0.03 -0.03 0.25 -0.04 1.41 1.56 2daqA12 SER 105 H -0.04 0.62 0.03 -0.55 8.46 8.52 2daqA12 SER 105 HA -0.04 -0.05 0.34 -0.75 4.49 3.99 2daqA12 SER 105 HB2 -0.04 0.31 -0.40 -0.04 3.95 3.78 2daqA12 SER 105 HB3 -0.03 -0.08 0.17 -0.04 3.93 3.95 2daqA12 GLY 106 H -0.03 0.09 -0.02 -0.55 8.43 7.93 2daqA12 GLY 106 HA2 -0.02 0.14 0.45 -0.51 4.01 4.07 2daqA12 GLY 106 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 2daqA12 PRO 107 HA -0.02 0.04 0.61 -0.51 4.44 4.56 2daqA12 PRO 107 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2daqA12 PRO 107 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2daqA12 PRO 107 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 2daqA12 PRO 107 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2daqA12 PRO 107 HD2 -0.02 0.12 0.16 -0.04 3.68 3.91 2daqA12 PRO 107 HD3 -0.02 0.17 0.09 -0.04 3.65 3.85 2daqA12 SER 108 H -0.02 0.20 0.24 -0.55 8.46 8.34 2daqA12 SER 108 HA -0.01 0.21 0.98 -0.75 4.49 4.92 2daqA12 SER 108 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 2daqA12 SER 108 HB3 -0.02 -0.04 -0.10 -0.04 3.93 3.74 2daqA12 SER 109 H -0.01 0.23 0.04 -0.55 8.46 8.18 2daqA12 SER 109 HA -0.01 0.16 0.92 -0.75 4.49 4.80 2daqA12 SER 109 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 2daqA12 SER 109 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2daqA12 GLY 110 H -0.01 0.21 -0.09 -0.55 8.43 7.99 2daqA12 GLY 110 HA2 -0.01 0.05 0.15 -0.51 4.01 3.69 2daqA12 GLY 110 HA3 -0.01 0.23 0.64 -0.51 4.01 4.35