============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 32 0.840 -2.647 16.604 142.713 -99.200 -91.000 TRP 35 1.040 -5.044 24.685 132.135 -99.200 -91.000 TRP6 35 1.020 -7.225 25.495 131.652 -99.200 -91.000 TYR 36 0.840 -4.673 17.148 128.533 -99.200 -91.000 TYR 50 0.840 1.580 17.505 138.784 -99.200 -91.000 PHE 62 1.000 0.223 27.923 124.189 -99.200 -91.000 PHE 71 1.000 -7.505 24.849 139.910 -99.200 -91.000 PHE 73 1.000 -4.091 27.476 128.234 -99.200 -91.000 TYR 86 0.840 -6.019 26.111 123.255 -99.200 -91.000 TYR 87 0.840 -11.646 19.970 124.968 -99.200 -91.000 TYR 91 0.840 -3.357 15.837 137.059 -99.200 -91.000 TYR 95 0.840 -7.806 10.252 136.072 -99.200 -91.000 PHE 97 1.000 -10.344 15.407 129.596 -99.200 -91.000 PHE 117 1.000 -13.996 21.622 91.870 -99.200 -91.000 PHE 138 1.000 -15.485 31.913 103.548 -99.200 -91.000 TYR 139 0.840 -11.946 36.922 109.885 -99.200 -91.000 TRP 147 1.040 -25.604 25.210 94.525 -99.200 -91.000 TRP6 147 1.020 -23.987 24.847 92.836 -99.200 -91.000 TYR 172 0.840 -13.717 30.868 110.098 -99.200 -91.000 TYR 185 0.840 -24.825 17.732 84.718 -99.200 -91.000 HIS 188 0.900 -32.611 21.686 84.710 -99.200 -91.000 TYR 191 0.840 -26.258 22.485 85.604 -99.200 -91.000 HIS 197 0.900 -16.614 36.855 102.285 -99.200 -91.000 PHE 208 1.000 -21.034 22.941 85.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5dA1 ASP 1 HA -0.02 -0.02 0.17 -0.75 4.63 4.01 1c5dA1 ASP 1 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.71 1c5dA1 ASP 1 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1c5dA1 ILE 2 H -0.03 0.17 0.05 -0.55 8.25 7.88 1c5dA1 ILE 2 HA -0.00 0.04 0.49 -0.75 4.18 3.96 1c5dA1 ILE 2 HB -0.04 0.03 0.06 -0.04 1.89 1.90 1c5dA1 ILE 2 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.31 1c5dA1 ILE 2 HG13 -0.03 0.09 -0.02 -0.04 1.21 1.20 1c5dA1 ILE 2 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.66 1c5dA1 ILE 2 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 1c5dA1 GLN 3 H 0.01 0.09 0.22 -0.55 8.47 8.25 1c5dA1 GLN 3 HA 0.01 0.20 0.88 -0.75 4.36 4.69 1c5dA1 GLN 3 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 1c5dA1 GLN 3 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1c5dA1 GLN 3 HG2 0.01 0.04 0.00 -0.04 2.40 2.42 1c5dA1 GLN 3 HG3 0.01 0.06 0.08 -0.04 2.39 2.50 1c5dA1 GLN 3 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 1c5dA1 GLN 3 HE22 0.01 0.12 0.07 -0.04 7.69 7.85 1c5dA1 MET 4 H 0.02 0.23 0.14 -0.55 8.47 8.31 1c5dA1 MET 4 HA 0.02 0.30 0.82 -0.75 4.52 4.90 1c5dA1 MET 4 HB2 0.00 0.12 -0.29 -0.04 2.15 1.94 1c5dA1 MET 4 HB3 -0.01 -0.11 -0.25 -0.04 2.03 1.61 1c5dA1 MET 4 HG2 -0.07 0.03 -0.19 -0.04 2.63 2.36 1c5dA1 MET 4 HG3 -0.13 -0.02 -0.21 -0.04 2.56 2.17 1c5dA1 MET 4 HE3 -0.21 -0.02 -0.30 -0.04 2.10 1.52 1c5dA1 THR 5 H 0.07 0.60 0.27 -0.55 8.28 8.68 1c5dA1 THR 5 HA 0.06 0.14 0.99 -0.75 4.39 4.83 1c5dA1 THR 5 HB 0.05 0.04 -0.05 -0.04 4.32 4.32 1c5dA1 THR 5 HG23 0.07 0.00 0.09 -0.04 1.22 1.33 1c5dA1 GLN 6 H 0.09 0.06 0.18 -0.55 8.47 8.26 1c5dA1 GLN 6 HA 0.17 0.20 0.84 -0.75 4.36 4.82 1c5dA1 GLN 6 HB2 0.12 -0.23 0.14 -0.04 2.15 2.14 1c5dA1 GLN 6 HB3 0.11 0.08 0.11 -0.04 2.02 2.29 1c5dA1 GLN 6 HG2 0.16 0.22 -0.37 -0.04 2.40 2.37 1c5dA1 GLN 6 HG3 0.27 0.09 -0.03 -0.04 2.39 2.69 1c5dA1 GLN 6 HE21 0.19 0.14 -0.30 -0.04 6.97 6.96 1c5dA1 GLN 6 HE22 0.28 0.07 -0.25 -0.04 7.69 7.74 1c5dA1 SER 7 H 0.17 0.48 0.29 -0.55 8.46 8.85 1c5dA1 SER 7 HA 0.09 0.25 0.66 -0.75 4.49 4.73 1c5dA1 SER 7 HB2 0.11 -0.02 0.12 -0.04 3.95 4.12 1c5dA1 SER 7 HB3 0.09 0.03 0.19 -0.04 3.93 4.19 1c5dA1 PRO 8 HA 0.05 0.19 0.72 -0.51 4.44 4.90 1c5dA1 PRO 8 HB2 0.05 0.00 -0.06 -0.04 2.28 2.24 1c5dA1 PRO 8 HB3 0.04 0.05 0.13 -0.04 2.02 2.19 1c5dA1 PRO 8 HG2 0.05 0.05 0.14 -0.04 2.03 2.23 1c5dA1 PRO 8 HG3 0.05 0.07 0.18 -0.04 2.03 2.28 1c5dA1 PRO 8 HD2 0.12 0.03 0.24 -0.04 3.68 4.03 1c5dA1 PRO 8 HD3 0.09 -0.02 0.33 -0.04 3.65 4.01 1c5dA1 PRO 9 HA 0.05 0.26 0.58 -0.51 4.44 4.82 1c5dA1 PRO 9 HB2 0.04 -0.05 0.03 -0.04 2.28 2.27 1c5dA1 PRO 9 HB3 0.04 0.03 0.14 -0.04 2.02 2.18 1c5dA1 PRO 9 HG2 0.04 -0.05 0.15 -0.04 2.03 2.13 1c5dA1 PRO 9 HG3 0.05 0.11 0.18 -0.04 2.03 2.33 1c5dA1 PRO 9 HD2 0.04 -0.03 0.32 -0.04 3.68 3.97 1c5dA1 PRO 9 HD3 0.05 0.48 0.54 -0.04 3.65 4.68 1c5dA1 SER 10 H 0.04 0.21 -0.08 -0.55 8.46 8.09 1c5dA1 SER 10 HA 0.05 0.25 0.85 -0.75 4.49 4.89 1c5dA1 SER 10 HB2 0.04 0.01 -0.13 -0.04 3.95 3.83 1c5dA1 SER 10 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1c5dA1 LEU 11 H 0.06 0.81 0.26 -0.55 8.37 8.96 1c5dA1 LEU 11 HA 0.04 0.15 0.92 -0.75 4.35 4.70 1c5dA1 LEU 11 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1c5dA1 LEU 11 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.51 1c5dA1 LEU 11 HG 0.04 0.06 -0.23 -0.04 1.64 1.47 1c5dA1 LEU 11 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1c5dA1 LEU 11 HD23 0.02 0.05 -0.04 -0.04 0.89 0.89 1c5dA1 SER 12 H 0.04 0.23 0.13 -0.55 8.46 8.30 1c5dA1 SER 12 HA 0.07 0.40 1.05 -0.75 4.49 5.25 1c5dA1 SER 12 HB2 0.06 -0.03 -0.05 -0.04 3.95 3.89 1c5dA1 SER 12 HB3 0.05 -0.02 0.12 -0.04 3.93 4.04 1c5dA1 ALA 13 H 0.04 0.59 0.32 -0.55 8.40 8.81 1c5dA1 ALA 13 HA 0.01 0.20 0.85 -0.75 4.34 4.64 1c5dA1 ALA 13 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.27 1c5dA1 SER 14 H -0.02 0.16 0.16 -0.55 8.46 8.22 1c5dA1 SER 14 HA -0.02 0.28 1.06 -0.75 4.49 5.06 1c5dA1 SER 14 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.92 1c5dA1 SER 14 HB3 -0.03 0.09 0.06 -0.04 3.93 4.01 1c5dA1 LEU 15 H -0.04 0.23 0.15 -0.55 8.37 8.17 1c5dA1 LEU 15 HA -0.04 0.07 0.27 -0.75 4.35 3.90 1c5dA1 LEU 15 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 1c5dA1 LEU 15 HB3 -0.04 0.01 0.01 -0.04 1.64 1.59 1c5dA1 LEU 15 HG -0.03 -0.02 0.02 -0.04 1.64 1.57 1c5dA1 LEU 15 HD13 -0.03 0.08 0.11 -0.04 0.93 1.05 1c5dA1 LEU 15 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1c5dA1 GLY 16 H -0.05 0.69 0.16 -0.55 8.43 8.69 1c5dA1 GLY 16 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.77 1c5dA1 GLY 16 HA3 -0.04 0.09 0.54 -0.51 4.01 4.09 1c5dA1 ASP 17 H -0.05 0.66 -0.20 -0.55 8.40 8.26 1c5dA1 ASP 17 HA -0.05 0.08 0.48 -0.75 4.63 4.39 1c5dA1 ASP 17 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 1c5dA1 ASP 17 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.67 1c5dA1 LYS 18 H -0.07 0.22 0.18 -0.55 8.42 8.19 1c5dA1 LYS 18 HA -0.14 0.42 1.17 -0.75 4.32 5.01 1c5dA1 LYS 18 HB2 -0.11 -0.06 0.13 -0.04 1.87 1.79 1c5dA1 LYS 18 HB3 -0.08 -0.03 0.18 -0.04 1.79 1.81 1c5dA1 LYS 18 HG2 -0.11 -0.03 -0.27 -0.04 1.46 1.02 1c5dA1 LYS 18 HG3 -0.16 0.06 -0.30 -0.04 1.46 1.02 1c5dA1 LYS 18 HD2 -0.11 0.01 -0.07 -0.04 1.69 1.48 1c5dA1 LYS 18 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1c5dA1 LYS 18 HE2 -0.11 0.02 -0.19 -0.04 2.99 2.67 1c5dA1 LYS 18 HE3 -0.10 0.01 -0.12 -0.04 2.99 2.75 1c5dA1 VAL 19 H -0.18 0.44 0.21 -0.55 8.24 8.16 1c5dA1 VAL 19 HA -0.09 0.19 0.90 -0.75 4.13 4.37 1c5dA1 VAL 19 HB -0.08 0.02 -0.00 -0.04 2.12 2.02 1c5dA1 VAL 19 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1c5dA1 VAL 19 HG23 -0.19 0.02 -0.09 -0.04 0.95 0.66 1c5dA1 THR 20 H -0.07 0.22 0.15 -0.55 8.28 8.03 1c5dA1 THR 20 HA -0.18 0.39 1.09 -0.75 4.39 4.93 1c5dA1 THR 20 HB -0.06 -0.04 0.03 -0.04 4.32 4.21 1c5dA1 THR 20 HG23 -0.07 -0.02 -0.24 -0.04 1.22 0.85 1c5dA1 ILE 21 H -0.08 0.80 0.41 -0.55 8.25 8.83 1c5dA1 ILE 21 HA 0.06 0.17 1.00 -0.75 4.18 4.66 1c5dA1 ILE 21 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 1c5dA1 ILE 21 HG12 0.10 0.13 -0.05 -0.04 1.49 1.63 1c5dA1 ILE 21 HG13 0.04 -0.07 -0.32 -0.04 1.21 0.82 1c5dA1 ILE 21 HG23 0.31 0.01 -0.09 -0.04 0.93 1.12 1c5dA1 ILE 21 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.80 1c5dA1 THR 22 H 0.17 0.15 0.30 -0.55 8.28 8.35 1c5dA1 THR 22 HA 0.29 0.23 1.23 -0.75 4.39 5.38 1c5dA1 THR 22 HB 0.18 0.12 0.18 -0.04 4.32 4.75 1c5dA1 THR 22 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1c5dA1 CYS 23 H 0.40 0.74 0.37 -0.55 8.50 9.46 1c5dA1 CYS 23 HA 0.21 0.27 0.89 -0.75 4.58 5.19 1c5dA1 CYS 23 HB2 0.27 -0.02 -0.14 -0.04 2.97 3.05 1c5dA1 CYS 23 HB3 0.07 0.01 -0.20 -0.04 2.97 2.80 1c5dA1 GLN 24 H 0.13 0.52 0.32 -0.55 8.47 8.89 1c5dA1 GLN 24 HA 0.20 0.46 1.26 -0.75 4.36 5.53 1c5dA1 GLN 24 HB2 0.10 -0.05 0.05 -0.04 2.15 2.21 1c5dA1 GLN 24 HB3 0.08 -0.04 0.10 -0.04 2.02 2.11 1c5dA1 GLN 24 HG2 0.07 0.17 0.08 -0.04 2.40 2.68 1c5dA1 GLN 24 HG3 0.06 -0.03 0.07 -0.04 2.39 2.45 1c5dA1 GLN 24 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.90 1c5dA1 GLN 24 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 1c5dA1 ALA 25 H 0.18 0.56 0.37 -0.55 8.40 8.95 1c5dA1 ALA 25 HA 0.06 0.18 0.79 -0.75 4.34 4.62 1c5dA1 ALA 25 HB3 0.14 -0.03 0.13 -0.04 1.41 1.62 1c5dA1 SER 26 H 0.03 0.27 0.24 -0.55 8.46 8.46 1c5dA1 SER 26 HA 0.03 0.10 0.55 -0.75 4.49 4.42 1c5dA1 SER 26 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 1c5dA1 SER 26 HB3 0.02 0.08 0.23 -0.04 3.93 4.22 1c5dA1 GLN 27 H 0.04 0.09 -0.19 -0.55 8.47 7.86 1c5dA1 GLN 27 HA 0.02 0.16 0.64 -0.75 4.36 4.43 1c5dA1 GLN 27 HB2 0.01 -0.06 -0.12 -0.04 2.15 1.94 1c5dA1 GLN 27 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 1c5dA1 GLN 27 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1c5dA1 GLN 27 HG3 0.01 0.31 -0.27 -0.04 2.39 2.41 1c5dA1 GLN 27 HE21 -0.01 0.10 -0.16 -0.04 6.97 6.87 1c5dA1 GLN 27 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.53 1c5dA1 ASP 28 H 0.03 0.16 0.05 -0.55 8.40 8.09 1c5dA1 ASP 28 HA 0.07 0.09 0.23 -0.75 4.63 4.27 1c5dA1 ASP 28 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1c5dA1 ASP 28 HB3 0.03 0.04 0.19 -0.04 2.70 2.93 1c5dA1 ILE 29 H 0.17 0.56 0.34 -0.55 8.25 8.77 1c5dA1 ILE 29 HA 0.05 0.16 0.65 -0.75 4.18 4.28 1c5dA1 ILE 29 HB -0.04 -0.11 0.13 -0.04 1.89 1.82 1c5dA1 ILE 29 HG12 0.20 0.11 0.04 -0.04 1.49 1.80 1c5dA1 ILE 29 HG13 0.27 0.05 -0.34 -0.04 1.21 1.14 1c5dA1 ILE 29 HG23 -0.02 0.05 -0.07 -0.04 0.93 0.85 1c5dA1 ILE 29 HD13 -0.48 0.01 -0.25 -0.04 0.88 0.12 1c5dA1 ASN 30 H 0.13 0.02 -0.34 -0.55 8.53 7.79 1c5dA1 ASN 30 HA 0.08 -0.03 0.35 -0.75 4.76 4.41 1c5dA1 ASN 30 HB2 0.16 0.08 -0.27 -0.04 2.88 2.80 1c5dA1 ASN 30 HB3 0.18 0.03 0.38 -0.04 2.79 3.34 1c5dA1 ASN 30 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 1c5dA1 ASN 30 HD22 0.06 -0.02 0.04 -0.04 7.74 7.78 1c5dA1 LYS 31 H -0.19 0.18 0.21 -0.55 8.42 8.07 1c5dA1 LYS 31 HA 0.17 0.20 0.67 -0.75 4.32 4.62 1c5dA1 LYS 31 HB2 -0.21 -0.00 0.06 -0.04 1.87 1.68 1c5dA1 LYS 31 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 1c5dA1 LYS 31 HG2 0.03 -0.16 -0.39 -0.04 1.46 0.89 1c5dA1 LYS 31 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1c5dA1 LYS 31 HD2 0.19 -0.03 -0.07 -0.04 1.69 1.74 1c5dA1 LYS 31 HD3 0.07 0.05 0.12 -0.04 1.68 1.88 1c5dA1 LYS 31 HE2 0.03 -0.05 0.04 -0.04 2.99 2.98 1c5dA1 LYS 31 HE3 0.10 0.01 0.03 -0.04 2.99 3.09 1c5dA1 TYR 32 H -0.12 0.48 -0.05 -0.55 8.29 8.05 1c5dA1 TYR 32 HA -0.78 0.11 0.71 -0.75 4.56 3.85 1c5dA1 TYR 32 HB2 -0.40 0.04 0.14 -0.04 3.06 2.79 1c5dA1 TYR 32 HB3 -1.09 -0.02 -0.24 -0.04 2.98 1.59 1c5dA1 TYR 32 HD2 -0.29 0.11 0.07 -0.04 7.15 7.00 1c5dA1 TYR 32 HE2 0.17 0.00 0.02 -0.04 6.85 7.00 1c5dA1 ILE 33 H -0.37 0.39 0.03 -0.55 8.25 7.74 1c5dA1 ILE 33 HA -0.36 0.40 0.85 -0.75 4.18 4.31 1c5dA1 ILE 33 HB -0.84 -0.04 -0.38 -0.04 1.89 0.59 1c5dA1 ILE 33 HG12 -0.53 0.07 -0.22 -0.04 1.49 0.78 1c5dA1 ILE 33 HG13 -0.88 -0.01 -0.27 -0.04 1.21 0.02 1c5dA1 ILE 33 HG23 -0.20 -0.02 -0.32 -0.04 0.93 0.35 1c5dA1 ILE 33 HD13 -0.64 0.00 -0.23 -0.04 0.88 -0.02 1c5dA1 ALA 34 H -0.24 0.43 0.32 -0.55 8.40 8.38 1c5dA1 ALA 34 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1c5dA1 ALA 34 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1c5dA1 TRP 35 H -0.01 0.47 0.29 -0.55 7.97 8.17 1c5dA1 TRP 35 HA -0.00 0.33 1.02 -0.75 4.62 5.21 1c5dA1 TRP 35 HB2 -0.05 -0.08 0.03 -0.04 3.23 3.10 1c5dA1 TRP 35 HB3 -0.55 0.08 -0.05 -0.04 3.23 2.66 1c5dA1 TRP 35 HD1 0.11 -0.00 -0.34 -0.04 7.22 6.94 1c5dA1 TRP 35 HE1 0.12 0.03 -0.23 -0.04 10.20 10.08 1c5dA1 TRP 35 HE3 -0.38 0.07 -0.24 -0.04 7.59 7.00 1c5dA1 TRP 35 HZ2 0.16 -0.02 -0.40 -0.04 7.44 7.15 1c5dA1 TRP 35 HZ3 0.01 -0.00 -0.30 -0.04 7.13 6.80 1c5dA1 TRP 35 HH2 0.12 -0.03 -0.53 -0.04 7.19 6.71 1c5dA1 TYR 36 H 0.34 0.66 0.35 -0.55 8.29 9.09 1c5dA1 TYR 36 HA 0.07 0.28 1.17 -0.75 4.56 5.34 1c5dA1 TYR 36 HB2 0.19 -0.05 -0.06 -0.04 3.06 3.10 1c5dA1 TYR 36 HB3 0.07 0.02 -0.18 -0.04 2.98 2.85 1c5dA1 TYR 36 HD2 0.04 0.03 -0.52 -0.04 7.15 6.67 1c5dA1 TYR 36 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.54 1c5dA1 GLN 37 H 0.07 0.80 0.41 -0.55 8.47 9.20 1c5dA1 GLN 37 HA -0.53 0.24 0.97 -0.75 4.36 4.29 1c5dA1 GLN 37 HB2 -0.03 -0.02 -0.03 -0.04 2.15 2.02 1c5dA1 GLN 37 HB3 -0.07 0.01 0.10 -0.04 2.02 2.03 1c5dA1 GLN 37 HG2 -0.21 -0.04 -0.24 -0.04 2.40 1.88 1c5dA1 GLN 37 HG3 -0.63 0.06 -0.06 -0.04 2.39 1.73 1c5dA1 GLN 37 HE21 0.21 0.01 -0.01 -0.04 6.97 7.14 1c5dA1 GLN 37 HE22 0.37 0.04 -0.04 -0.04 7.69 8.02 1c5dA1 GLN 38 H -0.29 0.61 0.19 -0.55 8.47 8.44 1c5dA1 GLN 38 HA -0.02 0.09 0.76 -0.75 4.36 4.44 1c5dA1 GLN 38 HB2 0.15 -0.09 -0.34 -0.04 2.15 1.83 1c5dA1 GLN 38 HB3 0.11 -0.06 0.00 -0.04 2.02 2.03 1c5dA1 GLN 38 HG2 -0.00 0.19 -0.13 -0.04 2.40 2.41 1c5dA1 GLN 38 HG3 -0.01 -0.13 -0.17 -0.04 2.39 2.04 1c5dA1 GLN 38 HE21 -0.10 -0.12 -0.01 -0.04 6.97 6.70 1c5dA1 GLN 38 HE22 -0.07 0.29 0.12 -0.04 7.69 7.99 1c5dA1 LYS 39 H -0.02 0.14 0.04 -0.55 8.42 8.02 1c5dA1 LYS 39 HA -0.02 0.13 0.68 -0.75 4.32 4.36 1c5dA1 LYS 39 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.79 1c5dA1 LYS 39 HB3 -0.00 0.03 0.13 -0.04 1.79 1.90 1c5dA1 LYS 39 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1c5dA1 LYS 39 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 1c5dA1 LYS 39 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 1c5dA1 LYS 39 HD3 -0.03 -0.05 -0.20 -0.04 1.68 1.37 1c5dA1 LYS 39 HE2 0.01 -0.08 0.02 -0.04 2.99 2.91 1c5dA1 LYS 39 HE3 0.03 0.14 -0.05 -0.04 2.99 3.07 1c5dA1 PRO 40 HA -0.00 0.10 0.54 -0.51 4.44 4.57 1c5dA1 PRO 40 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1c5dA1 PRO 40 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1c5dA1 PRO 40 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1c5dA1 PRO 40 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1c5dA1 PRO 40 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1c5dA1 PRO 40 HD3 0.00 0.17 0.24 -0.04 3.65 4.01 1c5dA1 GLY 41 H -0.01 0.13 0.16 -0.55 8.43 8.16 1c5dA1 GLY 41 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 1c5dA1 GLY 41 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 1c5dA1 LYS 42 H -0.02 0.27 -0.36 -0.55 8.42 7.75 1c5dA1 LYS 42 HA -0.02 0.13 0.84 -0.75 4.32 4.52 1c5dA1 LYS 42 HB2 -0.01 -0.01 -0.17 -0.04 1.87 1.63 1c5dA1 LYS 42 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 1c5dA1 LYS 42 HG2 -0.01 0.10 -0.55 -0.04 1.46 0.95 1c5dA1 LYS 42 HG3 -0.01 0.07 -0.38 -0.04 1.46 1.10 1c5dA1 LYS 42 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 1c5dA1 LYS 42 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1c5dA1 LYS 42 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1c5dA1 LYS 42 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1c5dA1 ALA 43 H -0.02 0.09 0.10 -0.55 8.40 8.02 1c5dA1 ALA 43 HA -0.06 0.11 0.54 -0.75 4.34 4.17 1c5dA1 ALA 43 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1c5dA1 PRO 44 HA 0.03 0.12 0.41 -0.51 4.44 4.49 1c5dA1 PRO 44 HB2 -0.14 -0.04 -0.05 -0.04 2.28 2.02 1c5dA1 PRO 44 HB3 -0.10 0.00 -0.06 -0.04 2.02 1.82 1c5dA1 PRO 44 HG2 -0.36 0.00 0.01 -0.04 2.03 1.65 1c5dA1 PRO 44 HG3 -0.27 0.06 0.02 -0.04 2.03 1.80 1c5dA1 PRO 44 HD2 -0.13 0.05 0.17 -0.04 3.68 3.72 1c5dA1 PRO 44 HD3 -0.14 0.18 0.21 -0.04 3.65 3.86 1c5dA1 ARG 45 H 0.12 0.72 0.35 -0.55 8.46 9.09 1c5dA1 ARG 45 HA 0.10 0.13 0.99 -0.75 4.34 4.81 1c5dA1 ARG 45 HB2 0.02 0.05 0.04 -0.04 1.90 1.96 1c5dA1 ARG 45 HB3 0.01 0.01 0.21 -0.04 1.80 1.99 1c5dA1 ARG 45 HG2 -0.03 0.04 -0.32 -0.04 1.67 1.32 1c5dA1 ARG 45 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.63 1c5dA1 ARG 45 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1c5dA1 ARG 45 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1c5dA1 GLN 46 H 0.07 0.16 0.09 -0.55 8.47 8.25 1c5dA1 GLN 46 HA -0.86 0.11 0.60 -0.75 4.36 3.45 1c5dA1 GLN 46 HB2 -0.09 -0.01 0.08 -0.04 2.15 2.08 1c5dA1 GLN 46 HB3 -0.16 0.00 0.01 -0.04 2.02 1.83 1c5dA1 GLN 46 HG2 -0.56 0.07 0.01 -0.04 2.40 1.87 1c5dA1 GLN 46 HG3 -1.50 -0.05 -0.06 -0.04 2.39 0.73 1c5dA1 GLN 46 HE21 -0.14 -0.03 -0.06 -0.04 6.97 6.69 1c5dA1 GLN 46 HE22 -0.09 -0.02 -0.06 -0.04 7.69 7.48 1c5dA1 LEU 47 H -0.20 0.91 0.57 -0.55 8.37 9.10 1c5dA1 LEU 47 HA -0.07 0.23 0.96 -0.75 4.35 4.71 1c5dA1 LEU 47 HB2 0.10 -0.04 -0.04 -0.04 1.64 1.63 1c5dA1 LEU 47 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.49 1c5dA1 LEU 47 HG -0.04 0.08 -0.11 -0.04 1.64 1.52 1c5dA1 LEU 47 HD13 0.09 -0.02 -0.20 -0.04 0.93 0.76 1c5dA1 LEU 47 HD23 -0.27 0.01 -0.08 -0.04 0.89 0.51 1c5dA1 ILE 48 H -0.02 0.25 0.37 -0.55 8.25 8.30 1c5dA1 ILE 48 HA 0.12 0.30 0.97 -0.75 4.18 4.81 1c5dA1 ILE 48 HB 0.50 -0.15 -0.05 -0.04 1.89 2.15 1c5dA1 ILE 48 HG12 0.20 0.23 -0.53 -0.04 1.49 1.34 1c5dA1 ILE 48 HG13 0.41 -0.06 -0.34 -0.04 1.21 1.18 1c5dA1 ILE 48 HG23 0.32 0.05 -0.48 -0.04 0.93 0.79 1c5dA1 ILE 48 HD13 0.21 0.03 -0.37 -0.04 0.88 0.71 1c5dA1 ARG 49 H 0.16 0.84 0.23 -0.55 8.46 9.13 1c5dA1 ARG 49 HA 0.07 0.10 0.88 -0.75 4.34 4.63 1c5dA1 ARG 49 HB2 0.37 0.01 -0.08 -0.04 1.90 2.16 1c5dA1 ARG 49 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1c5dA1 ARG 49 HG2 0.03 0.01 -0.26 -0.04 1.67 1.41 1c5dA1 ARG 49 HG3 0.09 0.04 -0.21 -0.04 1.67 1.55 1c5dA1 ARG 49 HD2 0.10 -0.02 -0.15 -0.04 3.22 3.11 1c5dA1 ARG 49 HD3 0.16 0.03 -0.21 -0.04 3.22 3.17 1c5dA1 TYR 50 H -0.09 0.13 0.17 -0.55 8.29 7.95 1c5dA1 TYR 50 HA -0.07 0.21 0.57 -0.75 4.56 4.52 1c5dA1 TYR 50 HB2 0.06 0.06 -0.12 -0.04 3.06 3.02 1c5dA1 TYR 50 HB3 -0.03 0.00 0.27 -0.04 2.98 3.19 1c5dA1 TYR 50 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.96 1c5dA1 TYR 50 HE2 0.22 0.01 -0.02 -0.04 6.85 7.02 1c5dA1 THR 51 H 0.08 0.57 -0.15 -0.55 8.28 8.23 1c5dA1 THR 51 HA 0.27 -0.04 0.14 -0.75 4.39 4.00 1c5dA1 THR 51 HB 0.17 0.19 0.24 -0.04 4.32 4.88 1c5dA1 THR 51 HG23 0.33 0.04 -0.40 -0.04 1.22 1.15 1c5dA1 SER 52 H 0.17 0.63 -0.05 -0.55 8.46 8.67 1c5dA1 SER 52 HA 0.16 0.11 0.90 -0.75 4.49 4.91 1c5dA1 SER 52 HB2 0.08 -0.07 0.21 -0.04 3.95 4.13 1c5dA1 SER 52 HB3 0.10 0.35 -0.02 -0.04 3.93 4.33 1c5dA1 ILE 53 H 0.19 0.50 0.12 -0.55 8.25 8.51 1c5dA1 ILE 53 HA 0.09 0.13 0.96 -0.75 4.18 4.61 1c5dA1 ILE 53 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 1c5dA1 ILE 53 HG12 0.14 -0.06 -0.08 -0.04 1.49 1.45 1c5dA1 ILE 53 HG13 0.15 -0.10 -0.25 -0.04 1.21 0.97 1c5dA1 ILE 53 HG23 0.14 0.05 0.06 -0.04 0.93 1.14 1c5dA1 ILE 53 HD13 0.06 0.02 -0.11 -0.04 0.88 0.80 1c5dA1 LEU 54 H 0.07 0.15 0.18 -0.55 8.37 8.23 1c5dA1 LEU 54 HA 0.09 0.15 0.65 -0.75 4.35 4.49 1c5dA1 LEU 54 HB2 0.06 -0.08 0.17 -0.04 1.64 1.75 1c5dA1 LEU 54 HB3 0.06 0.02 -0.11 -0.04 1.64 1.56 1c5dA1 LEU 54 HG 0.08 -0.00 0.04 -0.04 1.64 1.72 1c5dA1 LEU 54 HD13 0.09 0.05 -0.03 -0.04 0.93 1.00 1c5dA1 LEU 54 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1c5dA1 VAL 55 H 0.04 0.66 0.20 -0.55 8.24 8.60 1c5dA1 VAL 55 HA 0.04 -0.04 0.40 -0.75 4.13 3.77 1c5dA1 VAL 55 HB -0.01 0.12 0.02 -0.04 2.12 2.20 1c5dA1 VAL 55 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.80 1c5dA1 VAL 55 HG23 -0.01 -0.03 -0.32 -0.04 0.95 0.54 1c5dA1 LEU 56 H 0.03 0.07 0.16 -0.55 8.37 8.08 1c5dA1 LEU 56 HA 0.03 -0.00 0.35 -0.75 4.35 3.97 1c5dA1 LEU 56 HB2 0.02 0.01 0.16 -0.04 1.64 1.79 1c5dA1 LEU 56 HB3 0.02 0.00 0.08 -0.04 1.64 1.69 1c5dA1 LEU 56 HG 0.02 0.02 -0.09 -0.04 1.64 1.54 1c5dA1 LEU 56 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1c5dA1 LEU 56 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 1c5dA1 GLY 57 H 0.02 0.11 0.14 -0.55 8.43 8.16 1c5dA1 GLY 57 HA2 0.02 -0.06 0.31 -0.51 4.01 3.78 1c5dA1 GLY 57 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 1c5dA1 THR 58 H 0.02 0.30 -0.10 -0.55 8.28 7.96 1c5dA1 THR 58 HA -0.01 0.12 0.72 -0.75 4.39 4.46 1c5dA1 THR 58 HB 0.02 0.01 0.13 -0.04 4.32 4.45 1c5dA1 THR 58 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.07 1c5dA1 PRO 59 HA 0.11 -0.01 0.40 -0.51 4.44 4.42 1c5dA1 PRO 59 HB2 0.47 -0.05 0.06 -0.04 2.28 2.72 1c5dA1 PRO 59 HB3 0.16 0.01 0.11 -0.04 2.02 2.27 1c5dA1 PRO 59 HG2 0.36 0.03 0.08 -0.04 2.03 2.46 1c5dA1 PRO 59 HG3 0.14 0.05 0.11 -0.04 2.03 2.29 1c5dA1 PRO 59 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 1c5dA1 PRO 59 HD3 0.06 0.37 0.31 -0.04 3.65 4.35 1c5dA1 SER 60 H 0.07 0.10 0.19 -0.55 8.46 8.27 1c5dA1 SER 60 HA 0.07 0.24 0.53 -0.75 4.49 4.57 1c5dA1 SER 60 HB2 0.03 0.03 0.17 -0.04 3.95 4.13 1c5dA1 SER 60 HB3 0.03 -0.04 0.17 -0.04 3.93 4.06 1c5dA1 ARG 61 H 0.06 -0.05 -0.57 -0.55 8.46 7.35 1c5dA1 ARG 61 HA -0.11 0.07 0.46 -0.75 4.34 4.00 1c5dA1 ARG 61 HB2 -0.14 0.13 0.10 -0.04 1.90 1.94 1c5dA1 ARG 61 HB3 -0.08 -0.13 0.03 -0.04 1.80 1.58 1c5dA1 ARG 61 HG2 -0.90 -0.00 -0.34 -0.04 1.67 0.39 1c5dA1 ARG 61 HG3 -0.46 -0.02 -0.19 -0.04 1.67 0.96 1c5dA1 ARG 61 HD2 -0.39 -0.15 -0.19 -0.04 3.22 2.45 1c5dA1 ARG 61 HD3 -0.19 0.25 -0.12 -0.04 3.22 3.12 1c5dA1 PHE 62 H 0.21 0.34 -0.32 -0.55 8.34 8.02 1c5dA1 PHE 62 HA -0.29 0.26 0.88 -0.75 4.62 4.72 1c5dA1 PHE 62 HB2 0.03 0.13 0.01 -0.04 3.15 3.27 1c5dA1 PHE 62 HB3 0.00 -0.04 -0.07 -0.04 3.06 2.91 1c5dA1 PHE 62 HD2 0.02 0.07 -0.06 -0.04 7.28 7.27 1c5dA1 PHE 62 HE2 0.18 -0.01 -0.06 -0.04 7.38 7.44 1c5dA1 PHE 62 HZ 0.17 -0.01 -0.06 -0.04 7.32 7.38 1c5dA1 SER 63 H -0.34 0.51 0.38 -0.55 8.46 8.46 1c5dA1 SER 63 HA 0.03 0.11 0.52 -0.75 4.49 4.40 1c5dA1 SER 63 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 1c5dA1 SER 63 HB3 -0.04 0.18 -0.25 -0.04 3.93 3.78 1c5dA1 GLY 64 H 0.04 0.27 0.28 -0.55 8.43 8.47 1c5dA1 GLY 64 HA2 -0.06 0.17 1.06 -0.51 4.01 4.67 1c5dA1 GLY 64 HA3 0.13 0.26 0.46 -0.51 4.01 4.35 1c5dA1 SER 65 H 0.14 0.61 0.39 -0.55 8.46 9.04 1c5dA1 SER 65 HA 0.10 0.14 0.73 -0.75 4.49 4.70 1c5dA1 SER 65 HB2 0.02 -0.03 -0.13 -0.04 3.95 3.77 1c5dA1 SER 65 HB3 0.04 -0.03 -0.08 -0.04 3.93 3.82 1c5dA1 GLY 66 H 0.08 0.20 0.19 -0.55 8.43 8.35 1c5dA1 GLY 66 HA2 -0.08 0.05 0.43 -0.51 4.01 3.90 1c5dA1 GLY 66 HA3 0.11 0.13 0.99 -0.51 4.01 4.73 1c5dA1 SER 67 H -0.74 0.71 0.32 -0.55 8.46 8.20 1c5dA1 SER 67 HA -0.01 0.17 0.42 -0.75 4.49 4.32 1c5dA1 SER 67 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.86 1c5dA1 SER 67 HB3 -0.04 0.21 0.05 -0.04 3.93 4.12 1c5dA1 GLY 68 H 0.01 0.24 0.17 -0.55 8.43 8.31 1c5dA1 GLY 68 HA2 0.03 -0.10 0.44 -0.51 4.01 3.87 1c5dA1 GLY 68 HA3 -0.07 0.05 0.44 -0.51 4.01 3.92 1c5dA1 ARG 69 H -0.14 0.18 0.38 -0.55 8.46 8.32 1c5dA1 ARG 69 HA 0.18 0.17 0.98 -0.75 4.34 4.92 1c5dA1 ARG 69 HB2 0.00 0.03 0.03 -0.04 1.90 1.92 1c5dA1 ARG 69 HB3 0.06 0.27 0.14 -0.04 1.80 2.22 1c5dA1 ARG 69 HG2 0.02 -0.21 -0.43 -0.04 1.67 1.01 1c5dA1 ARG 69 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 1c5dA1 ARG 69 HD2 0.04 -0.24 -0.58 -0.04 3.22 2.39 1c5dA1 ARG 69 HD3 0.02 -0.00 -0.14 -0.04 3.22 3.05 1c5dA1 ASP 70 H -0.47 0.38 0.24 -0.55 8.40 8.01 1c5dA1 ASP 70 HA -0.01 0.29 1.15 -0.75 4.63 5.30 1c5dA1 ASP 70 HB2 -0.18 -0.01 0.19 -0.04 2.71 2.66 1c5dA1 ASP 70 HB3 -0.06 0.04 0.02 -0.04 2.70 2.66 1c5dA1 PHE 71 H 0.29 0.51 0.38 -0.55 8.34 8.96 1c5dA1 PHE 71 HA 0.14 0.20 1.00 -0.75 4.62 5.21 1c5dA1 PHE 71 HB2 0.34 -0.07 -0.07 -0.04 3.15 3.31 1c5dA1 PHE 71 HB3 0.32 0.13 0.07 -0.04 3.06 3.53 1c5dA1 PHE 71 HD2 0.10 0.15 -0.32 -0.04 7.28 7.17 1c5dA1 PHE 71 HE2 0.01 0.05 -0.37 -0.04 7.38 7.04 1c5dA1 PHE 71 HZ -0.00 0.10 -0.48 -0.04 7.32 6.89 1c5dA1 SER 72 H 0.29 0.73 0.44 -0.55 8.46 9.36 1c5dA1 SER 72 HA 0.17 0.19 1.09 -0.75 4.49 5.19 1c5dA1 SER 72 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.93 1c5dA1 SER 72 HB3 0.07 -0.05 -0.13 -0.04 3.93 3.78 1c5dA1 PHE 73 H -0.23 0.84 0.44 -0.55 8.34 8.83 1c5dA1 PHE 73 HA -0.59 0.31 1.03 -0.75 4.62 4.62 1c5dA1 PHE 73 HB2 -3.23 -0.01 -0.11 -0.04 3.15 -0.24 1c5dA1 PHE 73 HB3 -1.80 -0.05 0.05 -0.04 3.06 1.21 1c5dA1 PHE 73 HD2 -0.53 -0.04 -0.14 -0.04 7.28 6.52 1c5dA1 PHE 73 HE2 -0.22 -0.01 -0.17 -0.04 7.38 6.93 1c5dA1 PHE 73 HZ 0.36 0.01 -0.16 -0.04 7.32 7.49 1c5dA1 SER 74 H -0.67 0.68 0.36 -0.55 8.46 8.28 1c5dA1 SER 74 HA -0.48 0.28 1.12 -0.75 4.49 4.66 1c5dA1 SER 74 HB2 -0.27 -0.03 -0.09 -0.04 3.95 3.52 1c5dA1 SER 74 HB3 -0.25 0.08 -0.02 -0.04 3.93 3.71 1c5dA1 ILE 75 H -0.38 0.54 0.20 -0.55 8.25 8.06 1c5dA1 ILE 75 HA -0.62 0.34 0.84 -0.75 4.18 3.99 1c5dA1 ILE 75 HB -0.34 -0.17 0.15 -0.04 1.89 1.49 1c5dA1 ILE 75 HG12 -0.63 0.06 -0.17 -0.04 1.49 0.71 1c5dA1 ILE 75 HG13 -0.62 -0.07 -0.38 -0.04 1.21 0.10 1c5dA1 ILE 75 HG23 -0.64 0.00 -0.26 -0.04 0.93 -0.01 1c5dA1 ILE 75 HD13 -0.21 -0.01 -0.11 -0.04 0.88 0.52 1c5dA1 SER 76 H -0.29 0.67 0.17 -0.55 8.46 8.46 1c5dA1 SER 76 HA -0.16 -0.04 0.77 -0.75 4.49 4.30 1c5dA1 SER 76 HB2 -0.11 -0.02 0.03 -0.04 3.95 3.81 1c5dA1 SER 76 HB3 -0.14 -0.02 0.05 -0.04 3.93 3.78 1c5dA1 ASN 77 H -0.12 0.28 -0.03 -0.55 8.53 8.12 1c5dA1 ASN 77 HA -0.08 0.15 0.29 -0.75 4.76 4.36 1c5dA1 ASN 77 HB2 -0.10 0.10 0.31 -0.04 2.88 3.15 1c5dA1 ASN 77 HB3 -0.07 -0.07 0.16 -0.04 2.79 2.77 1c5dA1 ASN 77 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.85 1c5dA1 ASN 77 HD22 -0.06 0.09 0.07 -0.04 7.74 7.80 1c5dA1 VAL 78 H -0.12 0.56 -0.03 -0.55 8.24 8.11 1c5dA1 VAL 78 HA -0.16 0.03 0.17 -0.75 4.13 3.42 1c5dA1 VAL 78 HB -0.05 -0.04 -0.22 -0.04 2.12 1.76 1c5dA1 VAL 78 HG13 -0.10 -0.00 -0.09 -0.04 0.97 0.74 1c5dA1 VAL 78 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 1c5dA1 ALA 79 H -0.04 0.13 0.12 -0.55 8.40 8.06 1c5dA1 ALA 79 HA -0.02 0.18 0.82 -0.75 4.34 4.57 1c5dA1 ALA 79 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1c5dA1 SER 80 H -0.00 0.20 0.10 -0.55 8.46 8.21 1c5dA1 SER 80 HA 0.00 0.08 0.31 -0.75 4.49 4.13 1c5dA1 SER 80 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1c5dA1 SER 80 HB3 -0.00 0.13 -0.19 -0.04 3.93 3.83 1c5dA1 GLU 81 H 0.04 0.05 -0.20 -0.55 8.60 7.94 1c5dA1 GLU 81 HA 0.05 0.21 0.64 -0.75 4.29 4.43 1c5dA1 GLU 81 HB2 0.05 0.05 0.19 -0.04 2.09 2.34 1c5dA1 GLU 81 HB3 0.04 -0.00 0.13 -0.04 1.99 2.12 1c5dA1 GLU 81 HG2 0.12 0.05 -0.31 -0.04 2.34 2.16 1c5dA1 GLU 81 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 1c5dA1 ASP 82 H 0.09 0.33 -0.66 -0.55 8.40 7.62 1c5dA1 ASP 82 HA 0.33 0.16 0.61 -0.75 4.63 4.97 1c5dA1 ASP 82 HB2 0.09 0.14 -0.02 -0.04 2.71 2.88 1c5dA1 ASP 82 HB3 0.23 0.00 0.01 -0.04 2.70 2.90 1c5dA1 ILE 83 H 0.10 0.21 -0.14 -0.55 8.25 7.86 1c5dA1 ILE 83 HA 0.13 0.11 0.38 -0.75 4.18 4.05 1c5dA1 ILE 83 HB 0.03 0.02 0.28 -0.04 1.89 2.18 1c5dA1 ILE 83 HG12 0.05 -0.06 0.02 -0.04 1.49 1.45 1c5dA1 ILE 83 HG13 0.04 0.03 0.11 -0.04 1.21 1.34 1c5dA1 ILE 83 HG23 0.02 0.02 -0.02 -0.04 0.93 0.91 1c5dA1 ILE 83 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.81 1c5dA1 ALA 84 H 0.27 0.35 0.48 -0.55 8.40 8.95 1c5dA1 ALA 84 HA 0.01 0.02 0.50 -0.75 4.34 4.11 1c5dA1 ALA 84 HB3 -0.15 0.04 -0.20 -0.04 1.41 1.06 1c5dA1 SER 85 H -0.07 0.38 0.30 -0.55 8.46 8.52 1c5dA1 SER 85 HA 0.01 0.16 0.78 -0.75 4.49 4.69 1c5dA1 SER 85 HB2 -0.03 0.07 0.17 -0.04 3.95 4.12 1c5dA1 SER 85 HB3 -0.30 -0.00 -0.06 -0.04 3.93 3.53 1c5dA1 TYR 86 H 0.00 0.45 0.41 -0.55 8.29 8.60 1c5dA1 TYR 86 HA 0.03 0.31 1.04 -0.75 4.56 5.18 1c5dA1 TYR 86 HB2 0.05 -0.03 0.09 -0.04 3.06 3.14 1c5dA1 TYR 86 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.93 1c5dA1 TYR 86 HD2 -0.00 0.04 -0.05 -0.04 7.15 7.09 1c5dA1 TYR 86 HE2 0.24 0.03 0.04 -0.04 6.85 7.11 1c5dA1 TYR 87 H 0.34 0.50 0.28 -0.55 8.29 8.86 1c5dA1 TYR 87 HA 0.16 0.08 0.86 -0.75 4.56 4.91 1c5dA1 TYR 87 HB2 0.18 -0.05 -0.08 -0.04 3.06 3.07 1c5dA1 TYR 87 HB3 0.18 0.08 0.06 -0.04 2.98 3.25 1c5dA1 TYR 87 HD2 0.02 0.11 -0.25 -0.04 7.15 6.99 1c5dA1 TYR 87 HE2 -0.05 0.09 -0.21 -0.04 6.85 6.64 1c5dA1 CYS 88 H -0.01 0.05 0.20 -0.55 8.50 8.19 1c5dA1 CYS 88 HA -0.98 0.40 0.99 -0.75 4.58 4.23 1c5dA1 CYS 88 HB2 -1.35 0.05 -0.01 -0.04 2.97 1.63 1c5dA1 CYS 88 HB3 -1.94 0.02 -0.08 -0.04 2.97 0.93 1c5dA1 LEU 89 H -0.47 0.42 0.27 -0.55 8.37 8.04 1c5dA1 LEU 89 HA -0.39 0.30 0.93 -0.75 4.35 4.44 1c5dA1 LEU 89 HB2 -0.79 0.04 -0.25 -0.04 1.64 0.61 1c5dA1 LEU 89 HB3 -0.07 -0.08 -0.05 -0.04 1.64 1.40 1c5dA1 LEU 89 HG -0.21 0.08 -0.58 -0.04 1.64 0.89 1c5dA1 LEU 89 HD13 -1.49 0.00 -0.27 -0.04 0.93 -0.87 1c5dA1 LEU 89 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.49 1c5dA1 GLN 90 H -0.22 0.74 0.28 -0.55 8.47 8.73 1c5dA1 GLN 90 HA -0.25 0.30 1.08 -0.75 4.36 4.73 1c5dA1 GLN 90 HB2 -0.17 -0.02 0.09 -0.04 2.15 2.01 1c5dA1 GLN 90 HB3 -0.19 -0.02 0.02 -0.04 2.02 1.79 1c5dA1 GLN 90 HG2 -0.09 0.02 -0.07 -0.04 2.40 2.21 1c5dA1 GLN 90 HG3 -0.12 -0.00 0.21 -0.04 2.39 2.44 1c5dA1 GLN 90 HE21 -0.12 0.42 -0.24 -0.04 6.97 6.99 1c5dA1 GLN 90 HE22 -0.07 0.12 -0.14 -0.04 7.69 7.56 1c5dA1 TYR 91 H -0.37 0.50 0.07 -0.55 8.29 7.94 1c5dA1 TYR 91 HA -0.34 0.51 0.98 -0.75 4.56 4.95 1c5dA1 TYR 91 HB2 -0.12 0.00 0.17 -0.04 3.06 3.08 1c5dA1 TYR 91 HB3 0.07 -0.00 -0.07 -0.04 2.98 2.93 1c5dA1 TYR 91 HD2 -0.10 0.05 -0.13 -0.04 7.15 6.93 1c5dA1 TYR 91 HE2 -0.24 0.00 -0.23 -0.04 6.85 6.35 1c5dA1 GLY 92 H -0.19 0.07 -0.12 -0.55 8.43 7.64 1c5dA1 GLY 92 HA2 -0.51 0.11 0.75 -0.51 4.01 3.85 1c5dA1 GLY 92 HA3 -0.11 0.05 0.35 -0.51 4.01 3.79 1c5dA1 ASN 93 H -0.19 0.10 -0.23 -0.55 8.53 7.67 1c5dA1 ASN 93 HA -0.17 0.13 0.56 -0.75 4.76 4.53 1c5dA1 ASN 93 HB2 -0.08 0.04 -0.14 -0.04 2.88 2.65 1c5dA1 ASN 93 HB3 -0.09 -0.06 0.10 -0.04 2.79 2.70 1c5dA1 ASN 93 HD21 -0.05 0.02 -0.06 -0.04 7.03 6.91 1c5dA1 ASN 93 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.58 1c5dA1 LEU 94 H -0.32 0.15 -0.07 -0.55 8.37 7.58 1c5dA1 LEU 94 HA -0.40 0.03 0.27 -0.75 4.35 3.50 1c5dA1 LEU 94 HB2 -0.12 0.42 0.40 -0.04 1.64 2.31 1c5dA1 LEU 94 HB3 -0.06 -0.17 0.31 -0.04 1.64 1.69 1c5dA1 LEU 94 HG -0.07 0.00 -0.18 -0.04 1.64 1.34 1c5dA1 LEU 94 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1c5dA1 LEU 94 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1c5dA1 TYR 95 H -0.02 0.23 0.19 -0.55 8.29 8.15 1c5dA1 TYR 95 HA -0.10 0.45 0.94 -0.75 4.56 5.10 1c5dA1 TYR 95 HB2 -0.07 -0.03 0.02 -0.04 3.06 2.94 1c5dA1 TYR 95 HB3 -0.19 -0.01 -0.02 -0.04 2.98 2.71 1c5dA1 TYR 95 HD2 -0.07 -0.00 -0.07 -0.04 7.15 6.96 1c5dA1 TYR 95 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 1c5dA1 THR 96 H -0.12 0.39 0.22 -0.55 8.28 8.22 1c5dA1 THR 96 HA 0.01 0.10 0.71 -0.75 4.39 4.46 1c5dA1 THR 96 HB -0.06 -0.16 0.07 -0.04 4.32 4.13 1c5dA1 THR 96 HG23 0.01 0.06 0.15 -0.04 1.22 1.40 1c5dA1 PHE 97 H 0.15 0.18 0.17 -0.55 8.34 8.28 1c5dA1 PHE 97 HA -0.08 0.24 0.90 -0.75 4.62 4.93 1c5dA1 PHE 97 HB2 -0.09 -0.04 0.11 -0.04 3.15 3.09 1c5dA1 PHE 97 HB3 -0.08 0.21 0.02 -0.04 3.06 3.16 1c5dA1 PHE 97 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 1c5dA1 PHE 97 HE2 -0.46 -0.01 -0.14 -0.04 7.38 6.73 1c5dA1 PHE 97 HZ -0.49 0.00 -0.12 -0.04 7.32 6.67 1c5dA1 GLY 98 H 0.13 0.42 0.31 -0.55 8.43 8.74 1c5dA1 GLY 98 HA2 0.08 0.20 0.51 -0.51 4.01 4.29 1c5dA1 GLY 98 HA3 0.09 -0.09 0.34 -0.51 4.01 3.83 1c5dA1 ALA 99 H 0.11 0.07 0.23 -0.55 8.40 8.25 1c5dA1 ALA 99 HA 0.15 0.10 0.43 -0.75 4.34 4.27 1c5dA1 ALA 99 HB3 0.08 0.02 0.18 -0.04 1.41 1.66 1c5dA1 GLY 100 H 0.15 -0.20 -0.49 -0.55 8.43 7.34 1c5dA1 GLY 100 HA2 -0.26 0.19 0.50 -0.51 4.01 3.93 1c5dA1 GLY 100 HA3 -0.43 0.09 0.56 -0.51 4.01 3.72 1c5dA1 THR 101 H -0.20 0.27 0.29 -0.55 8.28 8.10 1c5dA1 THR 101 HA 0.03 0.28 0.83 -0.75 4.39 4.78 1c5dA1 THR 101 HB 0.14 -0.15 0.05 -0.04 4.32 4.32 1c5dA1 THR 101 HG23 0.09 -0.06 -0.42 -0.04 1.22 0.79 1c5dA1 LYS 102 H 0.04 0.79 0.33 -0.55 8.42 9.02 1c5dA1 LYS 102 HA 0.07 0.08 0.88 -0.75 4.32 4.60 1c5dA1 LYS 102 HB2 0.07 -0.05 0.02 -0.04 1.87 1.87 1c5dA1 LYS 102 HB3 0.05 -0.02 0.05 -0.04 1.79 1.84 1c5dA1 LYS 102 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 1c5dA1 LYS 102 HG3 0.04 0.13 0.23 -0.04 1.46 1.81 1c5dA1 LYS 102 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1c5dA1 LYS 102 HD3 0.03 0.01 0.01 -0.04 1.68 1.70 1c5dA1 LYS 102 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1c5dA1 LYS 102 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 1c5dA1 LEU 103 H 0.20 0.44 0.20 -0.55 8.37 8.66 1c5dA1 LEU 103 HA 0.09 0.08 0.84 -0.75 4.35 4.61 1c5dA1 LEU 103 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 1c5dA1 LEU 103 HB3 0.32 0.16 0.28 -0.04 1.64 2.35 1c5dA1 LEU 103 HG 0.05 0.00 -0.19 -0.04 1.64 1.46 1c5dA1 LEU 103 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1c5dA1 LEU 103 HD23 0.13 0.02 -0.51 -0.04 0.89 0.49 1c5dA1 GLU 104 H 0.08 1.20 0.48 -0.55 8.60 9.82 1c5dA1 GLU 104 HA 0.10 0.11 0.91 -0.75 4.29 4.65 1c5dA1 GLU 104 HB2 0.10 0.07 0.05 -0.04 2.09 2.27 1c5dA1 GLU 104 HB3 0.15 -0.01 -0.10 -0.04 1.99 1.99 1c5dA1 GLU 104 HG2 0.26 -0.01 -0.00 -0.04 2.34 2.55 1c5dA1 GLU 104 HG3 0.14 0.04 -0.08 -0.04 2.34 2.39 1c5dA1 ILE 105 H 0.07 0.18 0.13 -0.55 8.25 8.08 1c5dA1 ILE 105 HA 0.04 0.10 0.78 -0.75 4.18 4.34 1c5dA1 ILE 105 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1c5dA1 ILE 105 HG12 -0.00 -0.02 -0.34 -0.04 1.49 1.09 1c5dA1 ILE 105 HG13 0.02 -0.01 -0.35 -0.04 1.21 0.83 1c5dA1 ILE 105 HG23 -0.03 0.01 -0.32 -0.04 0.93 0.55 1c5dA1 ILE 105 HD13 -0.00 -0.00 -0.37 -0.04 0.88 0.46 1c5dA1 LYS 106 H 0.03 1.13 0.47 -0.55 8.42 9.49 1c5dA1 LYS 106 HA 0.17 0.05 0.72 -0.75 4.32 4.51 1c5dA1 LYS 106 HB2 0.03 0.09 0.09 -0.04 1.87 2.03 1c5dA1 LYS 106 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 1c5dA1 LYS 106 HG2 0.16 -0.01 -0.02 -0.04 1.46 1.55 1c5dA1 LYS 106 HG3 0.16 -0.04 -0.10 -0.04 1.46 1.44 1c5dA1 LYS 106 HD2 0.07 -0.01 -0.14 -0.04 1.69 1.57 1c5dA1 LYS 106 HD3 0.05 -0.01 -0.39 -0.04 1.68 1.29 1c5dA1 LYS 106 HE2 0.03 -0.01 -0.15 -0.04 2.99 2.82 1c5dA1 LYS 106 HE3 0.04 -0.00 -0.08 -0.04 2.99 2.91 1c5dA1 ARG 107 H -0.91 0.21 0.21 -0.55 8.46 7.42 1c5dA1 ARG 107 HA -0.20 0.11 0.92 -0.75 4.34 4.41 1c5dA1 ARG 107 HB2 -0.21 -0.16 0.12 -0.04 1.90 1.61 1c5dA1 ARG 107 HB3 -0.24 -0.02 -0.13 -0.04 1.80 1.37 1c5dA1 ARG 107 HG2 -0.79 0.11 0.08 -0.04 1.67 1.03 1c5dA1 ARG 107 HG3 -0.92 0.37 -0.27 -0.04 1.67 0.80 1c5dA1 ARG 107 HD2 -0.13 -0.04 -0.08 -0.04 3.22 2.93 1c5dA1 ARG 107 HD3 -0.05 0.08 -0.23 -0.04 3.22 2.97 1c5dA1 ALA 108 H -0.17 0.05 0.10 -0.55 8.40 7.83 1c5dA1 ALA 108 HA -0.08 0.06 0.36 -0.75 4.34 3.92 1c5dA1 ALA 108 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1c5dA1 ASP 109 H 0.01 0.13 0.15 -0.55 8.40 8.14 1c5dA1 ASP 109 HA 0.19 0.26 1.00 -0.75 4.63 5.32 1c5dA1 ASP 109 HB2 0.04 -0.10 0.15 -0.04 2.71 2.77 1c5dA1 ASP 109 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 1c5dA1 ALA 110 H 0.24 0.30 0.25 -0.55 8.40 8.65 1c5dA1 ALA 110 HA 0.10 0.14 0.89 -0.75 4.34 4.72 1c5dA1 ALA 110 HB3 0.13 0.00 -0.05 -0.04 1.41 1.46 1c5dA1 ALA 111 H 0.13 0.14 0.17 -0.55 8.40 8.29 1c5dA1 ALA 111 HA 0.38 0.13 0.81 -0.75 4.34 4.90 1c5dA1 ALA 111 HB3 0.10 0.01 0.02 -0.04 1.41 1.50 1c5dA1 PRO 112 HA 0.16 0.36 0.28 -0.51 4.44 4.74 1c5dA1 PRO 112 HB2 -0.19 -0.05 -0.12 -0.04 2.28 1.88 1c5dA1 PRO 112 HB3 -0.57 0.07 -0.09 -0.04 2.02 1.39 1c5dA1 PRO 112 HG2 -0.13 -0.01 0.13 -0.04 2.03 1.98 1c5dA1 PRO 112 HG3 -0.53 -0.00 0.03 -0.04 2.03 1.49 1c5dA1 PRO 112 HD2 0.19 0.01 0.22 -0.04 3.68 4.06 1c5dA1 PRO 112 HD3 -0.11 0.17 0.19 -0.04 3.65 3.87 1c5dA1 THR 113 H 0.10 0.58 0.20 -0.55 8.28 8.61 1c5dA1 THR 113 HA 0.03 0.09 0.70 -0.75 4.39 4.45 1c5dA1 THR 113 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 1c5dA1 THR 113 HG23 0.05 0.03 0.05 -0.04 1.22 1.31 1c5dA1 VAL 114 H -0.01 0.33 0.05 -0.55 8.24 8.06 1c5dA1 VAL 114 HA 0.00 0.13 0.60 -0.75 4.13 4.11 1c5dA1 VAL 114 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 1c5dA1 VAL 114 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 1c5dA1 VAL 114 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.84 1c5dA1 SER 115 H 0.04 0.56 0.43 -0.55 8.46 8.95 1c5dA1 SER 115 HA -0.08 0.15 0.91 -0.75 4.49 4.72 1c5dA1 SER 115 HB2 0.09 0.11 0.13 -0.04 3.95 4.24 1c5dA1 SER 115 HB3 0.05 -0.08 0.00 -0.04 3.93 3.86 1c5dA1 ILE 116 H -0.34 0.24 0.20 -0.55 8.25 7.80 1c5dA1 ILE 116 HA 0.11 0.23 1.03 -0.75 4.18 4.79 1c5dA1 ILE 116 HB 0.08 -0.01 -0.21 -0.04 1.89 1.71 1c5dA1 ILE 116 HG12 0.53 -0.06 -0.26 -0.04 1.49 1.67 1c5dA1 ILE 116 HG13 0.28 0.04 -0.11 -0.04 1.21 1.38 1c5dA1 ILE 116 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1c5dA1 ILE 116 HD13 0.45 0.03 -0.12 -0.04 0.88 1.20 1c5dA1 PHE 117 H 0.30 0.58 0.28 -0.55 8.34 8.94 1c5dA1 PHE 117 HA -0.13 0.18 0.92 -0.75 4.62 4.85 1c5dA1 PHE 117 HB2 -0.02 -0.08 0.16 -0.04 3.15 3.16 1c5dA1 PHE 117 HB3 -0.07 0.06 0.05 -0.04 3.06 3.06 1c5dA1 PHE 117 HD2 0.01 0.14 -0.09 -0.04 7.28 7.30 1c5dA1 PHE 117 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.21 1c5dA1 PHE 117 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.22 1c5dA1 PRO 118 HA -0.39 0.08 0.55 -0.51 4.44 4.17 1c5dA1 PRO 118 HB2 -0.28 0.18 -0.01 -0.04 2.28 2.13 1c5dA1 PRO 118 HB3 -1.46 0.01 0.04 -0.04 2.02 0.56 1c5dA1 PRO 118 HG2 -0.32 0.05 0.02 -0.04 2.03 1.73 1c5dA1 PRO 118 HG3 -1.07 -0.03 -0.02 -0.04 2.03 0.86 1c5dA1 PRO 118 HD2 -0.15 0.08 0.17 -0.04 3.68 3.74 1c5dA1 PRO 118 HD3 -0.32 0.16 0.13 -0.04 3.65 3.57 1c5dA1 PRO 119 HA -0.18 0.11 0.47 -0.51 4.44 4.32 1c5dA1 PRO 119 HB2 -0.35 0.12 0.01 -0.04 2.28 2.03 1c5dA1 PRO 119 HB3 -0.28 -0.12 0.18 -0.04 2.02 1.75 1c5dA1 PRO 119 HG2 -1.25 0.08 -0.00 -0.04 2.03 0.82 1c5dA1 PRO 119 HG3 -0.49 -0.12 -0.16 -0.04 2.03 1.22 1c5dA1 PRO 119 HD2 -0.60 0.15 0.12 -0.04 3.68 3.31 1c5dA1 PRO 119 HD3 -0.38 0.10 0.03 -0.04 3.65 3.36 1c5dA1 SER 120 H -0.10 0.04 0.18 -0.55 8.46 8.03 1c5dA1 SER 120 HA -0.05 0.18 0.50 -0.75 4.49 4.37 1c5dA1 SER 120 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.01 1c5dA1 SER 120 HB3 -0.06 0.12 0.15 -0.04 3.93 4.10 1c5dA1 THR 121 H -0.02 0.16 0.17 -0.55 8.28 8.05 1c5dA1 THR 121 HA -0.00 0.18 0.40 -0.75 4.39 4.22 1c5dA1 THR 121 HB 0.00 0.09 0.15 -0.04 4.32 4.53 1c5dA1 THR 121 HG23 -0.01 -0.05 0.15 -0.04 1.22 1.27 1c5dA1 GLU 122 H -0.02 0.09 -0.04 -0.55 8.60 8.08 1c5dA1 GLU 122 HA -0.01 0.07 0.33 -0.75 4.29 3.92 1c5dA1 GLU 122 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1c5dA1 GLU 122 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 1c5dA1 GLU 122 HG2 -0.03 0.03 -0.28 -0.04 2.34 2.01 1c5dA1 GLU 122 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.25 1c5dA1 GLN 123 H -0.04 0.06 -0.34 -0.55 8.47 7.60 1c5dA1 GLN 123 HA -0.04 0.05 0.47 -0.75 4.36 4.09 1c5dA1 GLN 123 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.07 1c5dA1 GLN 123 HB3 -0.07 -0.05 0.09 -0.04 2.02 1.95 1c5dA1 GLN 123 HG2 -0.09 0.50 -0.41 -0.04 2.40 2.36 1c5dA1 GLN 123 HG3 -0.07 -0.09 -0.09 -0.04 2.39 2.11 1c5dA1 GLN 123 HE21 -0.13 0.13 0.10 -0.04 6.97 7.02 1c5dA1 GLN 123 HE22 -0.13 -0.04 0.10 -0.04 7.69 7.58 1c5dA1 LEU 124 H -0.04 0.54 -0.12 -0.55 8.37 8.20 1c5dA1 LEU 124 HA -0.03 0.17 0.52 -0.75 4.35 4.25 1c5dA1 LEU 124 HB2 -0.01 0.18 0.20 -0.04 1.64 1.97 1c5dA1 LEU 124 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1c5dA1 LEU 124 HG 0.09 0.01 -0.02 -0.04 1.64 1.68 1c5dA1 LEU 124 HD13 -0.10 0.03 -0.04 -0.04 0.93 0.78 1c5dA1 LEU 124 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 1c5dA1 ALA 125 H -0.01 0.39 -0.23 -0.55 8.40 8.00 1c5dA1 ALA 125 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1c5dA1 ALA 125 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1c5dA1 THR 126 H -0.02 0.23 -0.24 -0.55 8.28 7.71 1c5dA1 THR 126 HA -0.01 0.11 0.56 -0.75 4.39 4.30 1c5dA1 THR 126 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 1c5dA1 THR 126 HG23 -0.02 0.02 0.03 -0.04 1.22 1.22 1c5dA1 GLY 127 H -0.01 0.54 -0.66 -0.55 8.43 7.76 1c5dA1 GLY 127 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1c5dA1 GLY 127 HA3 -0.00 0.05 0.56 -0.51 4.01 4.11 1c5dA1 GLY 128 H -0.03 0.46 0.05 -0.55 8.43 8.36 1c5dA1 GLY 128 HA2 -0.04 0.06 1.00 -0.51 4.01 4.51 1c5dA1 GLY 128 HA3 -0.05 0.01 0.24 -0.51 4.01 3.70 1c5dA1 ALA 129 H -0.10 0.52 0.25 -0.55 8.40 8.52 1c5dA1 ALA 129 HA -0.25 0.13 0.85 -0.75 4.34 4.31 1c5dA1 ALA 129 HB3 -0.32 0.02 -0.16 -0.04 1.41 0.91 1c5dA1 SER 130 H -0.25 0.15 0.07 -0.55 8.46 7.88 1c5dA1 SER 130 HA -0.19 0.22 0.98 -0.75 4.49 4.74 1c5dA1 SER 130 HB2 -0.13 -0.08 0.01 -0.04 3.95 3.72 1c5dA1 SER 130 HB3 -0.11 0.03 -0.10 -0.04 3.93 3.70 1c5dA1 VAL 131 H -0.27 0.80 0.26 -0.55 8.24 8.49 1c5dA1 VAL 131 HA -0.10 0.23 0.77 -0.75 4.13 4.28 1c5dA1 VAL 131 HB -0.55 -0.09 0.07 -0.04 2.12 1.51 1c5dA1 VAL 131 HG13 0.25 -0.01 -0.05 -0.04 0.97 1.12 1c5dA1 VAL 131 HG23 -0.34 0.05 -0.01 -0.04 0.95 0.61 1c5dA1 VAL 132 H 0.15 0.59 0.32 -0.55 8.24 8.75 1c5dA1 VAL 132 HA 0.23 0.26 1.23 -0.75 4.13 5.09 1c5dA1 VAL 132 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 1c5dA1 VAL 132 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1c5dA1 VAL 132 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 1c5dA1 CYS 133 H 0.44 0.90 0.42 -0.55 8.50 9.71 1c5dA1 CYS 133 HA 0.30 0.23 1.10 -0.75 4.58 5.46 1c5dA1 CYS 133 HB2 0.12 -0.04 -0.03 -0.04 2.97 2.98 1c5dA1 CYS 133 HB3 0.01 -0.05 0.10 -0.04 2.97 2.99 1c5dA1 LEU 134 H 0.23 0.42 0.17 -0.55 8.37 8.64 1c5dA1 LEU 134 HA 0.13 0.27 1.16 -0.75 4.35 5.16 1c5dA1 LEU 134 HB2 0.39 -0.02 0.05 -0.04 1.64 2.02 1c5dA1 LEU 134 HB3 0.17 -0.01 -0.03 -0.04 1.64 1.73 1c5dA1 LEU 134 HG 0.09 0.01 -0.08 -0.04 1.64 1.61 1c5dA1 LEU 134 HD13 0.09 0.02 -0.24 -0.04 0.93 0.76 1c5dA1 LEU 134 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.75 1c5dA1 MET 135 H 0.09 0.69 0.20 -0.55 8.47 8.90 1c5dA1 MET 135 HA 0.03 0.13 0.61 -0.75 4.52 4.54 1c5dA1 MET 135 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.18 1c5dA1 MET 135 HB3 -0.17 0.00 -0.05 -0.04 2.03 1.77 1c5dA1 MET 135 HG2 -0.15 0.01 -0.11 -0.04 2.63 2.35 1c5dA1 MET 135 HG3 -0.05 -0.09 -0.40 -0.04 2.56 1.99 1c5dA1 MET 135 HE3 0.01 0.01 -0.27 -0.04 2.10 1.81 1c5dA1 ASN 136 H 0.11 0.42 -0.09 -0.55 8.53 8.42 1c5dA1 ASN 136 HA 0.16 0.01 0.75 -0.75 4.76 4.93 1c5dA1 ASN 136 HB2 0.09 0.14 0.08 -0.04 2.88 3.16 1c5dA1 ASN 136 HB3 0.08 -0.01 0.03 -0.04 2.79 2.84 1c5dA1 ASN 136 HD21 0.07 -0.00 -0.06 -0.04 7.03 6.99 1c5dA1 ASN 136 HD22 0.07 0.03 -0.03 -0.04 7.74 7.78 1c5dA1 ASN 137 H 0.06 -0.00 0.04 -0.55 8.53 8.07 1c5dA1 ASN 137 HA -0.02 -0.08 0.26 -0.75 4.76 4.16 1c5dA1 ASN 137 HB2 0.07 0.09 0.05 -0.04 2.88 3.06 1c5dA1 ASN 137 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.75 1c5dA1 ASN 137 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1c5dA1 ASN 137 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1c5dA1 PHE 138 H -0.25 0.33 0.26 -0.55 8.34 8.13 1c5dA1 PHE 138 HA 0.16 0.13 0.42 -0.75 4.62 4.57 1c5dA1 PHE 138 HB2 0.13 0.08 -0.01 -0.04 3.15 3.30 1c5dA1 PHE 138 HB3 0.00 0.01 -0.42 -0.04 3.06 2.62 1c5dA1 PHE 138 HD2 0.02 0.11 -0.40 -0.04 7.28 6.97 1c5dA1 PHE 138 HE2 -0.04 -0.05 -0.23 -0.04 7.38 7.02 1c5dA1 PHE 138 HZ -0.04 -0.02 -0.27 -0.04 7.32 6.95 1c5dA1 TYR 139 H 0.55 0.63 0.26 -0.55 8.29 9.18 1c5dA1 TYR 139 HA 0.29 -0.04 0.53 -0.75 4.56 4.59 1c5dA1 TYR 139 HB2 0.09 0.03 -0.12 -0.04 3.06 3.01 1c5dA1 TYR 139 HB3 0.12 -0.06 0.11 -0.04 2.98 3.10 1c5dA1 TYR 139 HD2 0.08 0.10 -0.05 -0.04 7.15 7.23 1c5dA1 TYR 139 HE2 0.10 0.07 0.11 -0.04 6.85 7.09 1c5dA1 PRO 140 HA -1.17 0.13 0.39 -0.51 4.44 3.28 1c5dA1 PRO 140 HB2 -0.23 -0.08 0.12 -0.04 2.28 2.06 1c5dA1 PRO 140 HB3 -0.44 0.09 0.15 -0.04 2.02 1.79 1c5dA1 PRO 140 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1c5dA1 PRO 140 HG3 -0.02 0.07 0.11 -0.04 2.03 2.16 1c5dA1 PRO 140 HD2 -0.05 0.08 0.29 -0.04 3.68 3.96 1c5dA1 PRO 140 HD3 0.12 0.15 0.30 -0.04 3.65 4.17 1c5dA1 ARG 141 H -0.38 0.16 0.09 -0.55 8.46 7.78 1c5dA1 ARG 141 HA -0.03 0.15 0.33 -0.75 4.34 4.03 1c5dA1 ARG 141 HB2 -0.85 0.03 0.10 -0.04 1.90 1.14 1c5dA1 ARG 141 HB3 -1.47 -0.00 0.09 -0.04 1.80 0.38 1c5dA1 ARG 141 HG2 -0.30 -0.04 -0.05 -0.04 1.67 1.25 1c5dA1 ARG 141 HG3 -0.22 0.01 -0.24 -0.04 1.67 1.18 1c5dA1 ARG 141 HD2 -0.35 -0.00 -0.01 -0.04 3.22 2.82 1c5dA1 ARG 141 HD3 -0.20 0.00 -0.03 -0.04 3.22 2.95 1c5dA1 ASP 142 H 0.04 0.05 -0.58 -0.55 8.40 7.37 1c5dA1 ASP 142 HA 0.01 0.15 0.77 -0.75 4.63 4.80 1c5dA1 ASP 142 HB2 -0.01 -0.07 0.04 -0.04 2.71 2.63 1c5dA1 ASP 142 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1c5dA1 ILE 143 H 0.01 0.28 0.16 -0.55 8.25 8.15 1c5dA1 ILE 143 HA -0.07 0.19 0.85 -0.75 4.18 4.38 1c5dA1 ILE 143 HB -0.64 0.03 -0.29 -0.04 1.89 0.96 1c5dA1 ILE 143 HG12 -0.31 0.18 -0.06 -0.04 1.49 1.26 1c5dA1 ILE 143 HG13 -0.36 -0.09 0.01 -0.04 1.21 0.73 1c5dA1 ILE 143 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.61 1c5dA1 ILE 143 HD13 -1.06 -0.01 -0.10 -0.04 0.88 -0.32 1c5dA1 SER 144 H -0.12 0.14 0.10 -0.55 8.46 8.03 1c5dA1 SER 144 HA -0.04 0.16 0.88 -0.75 4.49 4.73 1c5dA1 SER 144 HB2 -0.05 0.01 -0.05 -0.04 3.95 3.82 1c5dA1 SER 144 HB3 -0.03 0.05 0.00 -0.04 3.93 3.91 1c5dA1 VAL 145 H -0.04 0.06 0.09 -0.55 8.24 7.80 1c5dA1 VAL 145 HA -0.11 0.17 0.60 -0.75 4.13 4.04 1c5dA1 VAL 145 HB 0.01 0.02 0.01 -0.04 2.12 2.13 1c5dA1 VAL 145 HG13 0.02 -0.07 0.15 -0.04 0.97 1.03 1c5dA1 VAL 145 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 1c5dA1 LYS 146 H -0.01 -0.02 0.09 -0.55 8.42 7.92 1c5dA1 LYS 146 HA 0.02 -0.12 0.42 -0.75 4.32 3.89 1c5dA1 LYS 146 HB2 -0.03 -0.03 -0.07 -0.04 1.87 1.70 1c5dA1 LYS 146 HB3 -0.04 -0.16 -0.17 -0.04 1.79 1.38 1c5dA1 LYS 146 HG2 -0.16 0.95 0.49 -0.04 1.46 2.69 1c5dA1 LYS 146 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.33 1c5dA1 LYS 146 HD2 -0.08 -0.14 -0.45 -0.04 1.69 0.97 1c5dA1 LYS 146 HD3 -0.05 -0.07 -0.21 -0.04 1.68 1.31 1c5dA1 LYS 146 HE2 -0.05 -0.02 -0.19 -0.04 2.99 2.69 1c5dA1 LYS 146 HE3 -0.06 -0.16 -0.51 -0.04 2.99 2.22 1c5dA1 TRP 147 H 0.22 0.10 0.15 -0.55 7.97 7.89 1c5dA1 TRP 147 HA 0.04 0.40 0.96 -0.75 4.62 5.27 1c5dA1 TRP 147 HB2 0.03 0.07 0.17 -0.04 3.23 3.46 1c5dA1 TRP 147 HB3 0.06 -0.07 -0.04 -0.04 3.23 3.14 1c5dA1 TRP 147 HD1 0.03 -0.07 -0.15 -0.04 7.22 6.99 1c5dA1 TRP 147 HE1 0.04 -0.10 -0.27 -0.04 10.20 9.82 1c5dA1 TRP 147 HE3 0.12 0.06 -0.13 -0.04 7.59 7.59 1c5dA1 TRP 147 HZ2 0.08 0.02 -0.16 -0.04 7.44 7.33 1c5dA1 TRP 147 HZ3 0.20 -0.04 -0.31 -0.04 7.13 6.94 1c5dA1 TRP 147 HH2 0.15 -0.02 -0.35 -0.04 7.19 6.92 1c5dA1 LYS 148 H 0.21 0.75 0.22 -0.55 8.42 9.04 1c5dA1 LYS 148 HA 0.12 0.31 1.00 -0.75 4.32 4.99 1c5dA1 LYS 148 HB2 0.04 -0.02 0.03 -0.04 1.87 1.87 1c5dA1 LYS 148 HB3 0.03 -0.11 -0.26 -0.04 1.79 1.41 1c5dA1 LYS 148 HG2 0.03 0.06 -0.26 -0.04 1.46 1.25 1c5dA1 LYS 148 HG3 0.05 -0.03 -0.61 -0.04 1.46 0.83 1c5dA1 LYS 148 HD2 -0.01 0.01 -0.21 -0.04 1.69 1.44 1c5dA1 LYS 148 HD3 -0.01 0.02 -0.20 -0.04 1.68 1.45 1c5dA1 LYS 148 HE2 0.00 0.06 -0.11 -0.04 2.99 2.90 1c5dA1 LYS 148 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.82 1c5dA1 ILE 149 H 0.08 0.56 0.16 -0.55 8.25 8.50 1c5dA1 ILE 149 HA -0.14 0.35 1.05 -0.75 4.18 4.69 1c5dA1 ILE 149 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 1c5dA1 ILE 149 HG12 0.18 0.02 -0.13 -0.04 1.49 1.52 1c5dA1 ILE 149 HG13 0.11 -0.03 -0.06 -0.04 1.21 1.18 1c5dA1 ILE 149 HG23 -0.56 -0.01 -0.11 -0.04 0.93 0.21 1c5dA1 ILE 149 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 1c5dA1 ASP 150 H -0.16 0.47 0.29 -0.55 8.40 8.44 1c5dA1 ASP 150 HA -0.09 -0.01 0.39 -0.75 4.63 4.17 1c5dA1 ASP 150 HB2 -0.04 0.19 -0.09 -0.04 2.71 2.73 1c5dA1 ASP 150 HB3 -0.08 0.03 0.29 -0.04 2.70 2.90 1c5dA1 GLY 151 H -0.03 0.13 -0.43 -0.55 8.43 7.56 1c5dA1 GLY 151 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1c5dA1 GLY 151 HA3 -0.01 0.13 0.46 -0.51 4.01 4.08 1c5dA1 THR 152 H 0.01 0.44 -0.58 -0.55 8.28 7.60 1c5dA1 THR 152 HA 0.02 0.03 0.47 -0.75 4.39 4.17 1c5dA1 THR 152 HB 0.03 -0.00 0.06 -0.04 4.32 4.36 1c5dA1 THR 152 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 1c5dA1 GLU 153 H 0.04 0.13 0.16 -0.55 8.60 8.38 1c5dA1 GLU 153 HA 0.10 0.41 0.86 -0.75 4.29 4.90 1c5dA1 GLU 153 HB2 0.04 -0.02 0.16 -0.04 2.09 2.22 1c5dA1 GLU 153 HB3 0.05 -0.07 0.11 -0.04 1.99 2.04 1c5dA1 GLU 153 HG2 0.08 0.23 -0.08 -0.04 2.34 2.53 1c5dA1 GLU 153 HG3 0.04 -0.00 -0.10 -0.04 2.34 2.24 1c5dA1 ARG 154 H 0.13 0.38 0.25 -0.55 8.46 8.67 1c5dA1 ARG 154 HA 0.06 0.05 0.70 -0.75 4.34 4.40 1c5dA1 ARG 154 HB2 0.04 0.02 0.00 -0.04 1.90 1.92 1c5dA1 ARG 154 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 1c5dA1 ARG 154 HG2 -0.03 0.04 -0.24 -0.04 1.67 1.39 1c5dA1 ARG 154 HG3 0.01 -0.17 -0.31 -0.04 1.67 1.16 1c5dA1 ARG 154 HD2 -0.08 0.07 -0.17 -0.04 3.22 3.00 1c5dA1 ARG 154 HD3 -0.03 -0.04 -0.12 -0.04 3.22 3.00 1c5dA1 ARG 155 H 0.04 -0.06 0.23 -0.55 8.46 8.12 1c5dA1 ARG 155 HA 0.09 0.19 0.77 -0.75 4.34 4.65 1c5dA1 ARG 155 HB2 0.07 0.01 0.12 -0.04 1.90 2.06 1c5dA1 ARG 155 HB3 0.06 0.05 -0.18 -0.04 1.80 1.69 1c5dA1 ARG 155 HG2 0.03 -0.01 -0.25 -0.04 1.67 1.41 1c5dA1 ARG 155 HG3 0.04 0.00 -0.10 -0.04 1.67 1.56 1c5dA1 ARG 155 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1c5dA1 ARG 155 HD3 0.03 0.00 -0.02 -0.04 3.22 3.20 1c5dA1 ASP 156 H 0.02 -0.04 0.17 -0.55 8.40 8.00 1c5dA1 ASP 156 HA 0.01 0.15 0.52 -0.75 4.63 4.56 1c5dA1 ASP 156 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 1c5dA1 ASP 156 HB3 0.00 0.03 0.16 -0.04 2.70 2.86 1c5dA1 GLY 157 H -0.01 0.14 -0.97 -0.55 8.43 7.05 1c5dA1 GLY 157 HA2 -0.04 0.11 0.46 -0.51 4.01 4.03 1c5dA1 GLY 157 HA3 -0.07 0.09 0.37 -0.51 4.01 3.90 1c5dA1 VAL 158 H 0.00 0.29 0.15 -0.55 8.24 8.13 1c5dA1 VAL 158 HA -0.04 0.45 1.06 -0.75 4.13 4.85 1c5dA1 VAL 158 HB 0.14 -0.01 0.05 -0.04 2.12 2.26 1c5dA1 VAL 158 HG13 0.36 -0.01 -0.24 -0.04 0.97 1.05 1c5dA1 VAL 158 HG23 -0.04 -0.03 -0.30 -0.04 0.95 0.53 1c5dA1 LEU 159 H 0.05 0.41 0.29 -0.55 8.37 8.58 1c5dA1 LEU 159 HA 0.05 0.16 0.96 -0.75 4.35 4.76 1c5dA1 LEU 159 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1c5dA1 LEU 159 HB3 0.01 -0.00 0.00 -0.04 1.64 1.61 1c5dA1 LEU 159 HG 0.04 -0.13 0.06 -0.04 1.64 1.56 1c5dA1 LEU 159 HD13 0.03 0.01 -0.41 -0.04 0.93 0.52 1c5dA1 LEU 159 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 1c5dA1 ASP 160 H 0.06 0.20 0.20 -0.55 8.40 8.31 1c5dA1 ASP 160 HA 0.09 0.44 1.18 -0.75 4.63 5.59 1c5dA1 ASP 160 HB2 0.05 -0.02 0.10 -0.04 2.71 2.79 1c5dA1 ASP 160 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1c5dA1 SER 161 H 0.07 0.62 0.35 -0.55 8.46 8.96 1c5dA1 SER 161 HA 0.04 0.15 0.84 -0.75 4.49 4.76 1c5dA1 SER 161 HB2 0.04 0.00 -0.20 -0.04 3.95 3.75 1c5dA1 SER 161 HB3 0.04 -0.08 0.02 -0.04 3.93 3.87 1c5dA1 VAL 162 H 0.04 0.22 0.18 -0.55 8.24 8.13 1c5dA1 VAL 162 HA 0.09 0.19 1.03 -0.75 4.13 4.69 1c5dA1 VAL 162 HB 0.03 0.07 0.05 -0.04 2.12 2.23 1c5dA1 VAL 162 HG13 0.06 0.00 0.04 -0.04 0.97 1.03 1c5dA1 VAL 162 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1c5dA1 THR 163 H 0.07 0.59 0.30 -0.55 8.28 8.69 1c5dA1 THR 163 HA 0.04 0.11 0.59 -0.75 4.39 4.37 1c5dA1 THR 163 HB 0.02 -0.08 0.20 -0.04 4.32 4.42 1c5dA1 THR 163 HG23 0.04 0.04 -0.05 -0.04 1.22 1.20 1c5dA1 ASP 164 H 0.04 0.08 0.17 -0.55 8.40 8.14 1c5dA1 ASP 164 HA 0.13 0.16 0.70 -0.75 4.63 4.87 1c5dA1 ASP 164 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1c5dA1 ASP 164 HB3 0.03 0.09 0.02 -0.04 2.70 2.79 1c5dA1 GLN 165 H 0.07 0.12 0.11 -0.55 8.47 8.23 1c5dA1 GLN 165 HA -0.59 0.27 0.50 -0.75 4.36 3.79 1c5dA1 GLN 165 HB2 -0.10 -0.03 0.13 -0.04 2.15 2.11 1c5dA1 GLN 165 HB3 -0.12 -0.00 0.08 -0.04 2.02 1.94 1c5dA1 GLN 165 HG2 -0.53 0.01 -0.25 -0.04 2.40 1.58 1c5dA1 GLN 165 HG3 -1.44 -0.01 -0.12 -0.04 2.39 0.78 1c5dA1 GLN 165 HE21 0.07 -0.76 0.24 -0.04 6.97 6.48 1c5dA1 GLN 165 HE22 0.07 0.04 0.09 -0.04 7.69 7.85 1c5dA1 ASP 166 H -0.23 0.48 0.31 -0.55 8.40 8.41 1c5dA1 ASP 166 HA -0.06 0.08 0.44 -0.75 4.63 4.33 1c5dA1 ASP 166 HB2 -0.11 0.17 0.15 -0.04 2.71 2.87 1c5dA1 ASP 166 HB3 -0.08 -0.42 0.21 -0.04 2.70 2.37 1c5dA1 SER 167 H -0.03 0.21 0.23 -0.55 8.46 8.33 1c5dA1 SER 167 HA -0.01 0.22 0.49 -0.75 4.49 4.44 1c5dA1 SER 167 HB2 0.01 0.22 0.23 -0.04 3.95 4.37 1c5dA1 SER 167 HB3 0.00 -0.07 0.16 -0.04 3.93 3.98 1c5dA1 LYS 168 H -0.03 0.00 -1.21 -0.55 8.42 6.63 1c5dA1 LYS 168 HA -0.01 0.21 0.84 -0.75 4.32 4.61 1c5dA1 LYS 168 HB2 -0.02 -0.10 -0.08 -0.04 1.87 1.64 1c5dA1 LYS 168 HB3 -0.01 0.03 -0.11 -0.04 1.79 1.67 1c5dA1 LYS 168 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1c5dA1 LYS 168 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 1c5dA1 LYS 168 HD2 0.00 0.07 -0.11 -0.04 1.69 1.61 1c5dA1 LYS 168 HD3 -0.01 -0.14 -0.41 -0.04 1.68 1.09 1c5dA1 LYS 168 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 1c5dA1 LYS 168 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1c5dA1 ASP 169 H -0.04 -0.00 0.10 -0.55 8.40 7.91 1c5dA1 ASP 169 HA -0.03 0.26 0.87 -0.75 4.63 4.98 1c5dA1 ASP 169 HB2 -0.01 0.06 0.11 -0.04 2.71 2.82 1c5dA1 ASP 169 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.59 1c5dA1 SER 170 H -0.06 0.31 0.13 -0.55 8.46 8.30 1c5dA1 SER 170 HA -0.10 0.13 0.31 -0.75 4.49 4.07 1c5dA1 SER 170 HB2 -0.09 0.10 -0.21 -0.04 3.95 3.71 1c5dA1 SER 170 HB3 -0.07 0.07 0.11 -0.04 3.93 4.00 1c5dA1 THR 171 H -0.13 -0.13 -0.25 -0.55 8.28 7.22 1c5dA1 THR 171 HA -0.00 0.35 0.96 -0.75 4.39 4.95 1c5dA1 THR 171 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 1c5dA1 THR 171 HG23 0.02 0.05 -0.27 -0.04 1.22 0.98 1c5dA1 TYR 172 H -0.28 0.60 0.35 -0.55 8.29 8.41 1c5dA1 TYR 172 HA -0.22 0.13 0.81 -0.75 4.56 4.52 1c5dA1 TYR 172 HB2 -0.91 0.09 -0.04 -0.04 3.06 2.16 1c5dA1 TYR 172 HB3 -0.45 0.07 -0.04 -0.04 2.98 2.51 1c5dA1 TYR 172 HD2 -0.17 0.11 -0.15 -0.04 7.15 6.90 1c5dA1 TYR 172 HE2 -0.07 -0.03 -0.00 -0.04 6.85 6.71 1c5dA1 SER 173 H -0.04 0.20 0.19 -0.55 8.46 8.25 1c5dA1 SER 173 HA 0.11 0.32 0.97 -0.75 4.49 5.13 1c5dA1 SER 173 HB2 0.04 0.01 0.04 -0.04 3.95 4.00 1c5dA1 SER 173 HB3 0.09 0.06 0.08 -0.04 3.93 4.11 1c5dA1 MET 174 H 0.27 0.52 0.20 -0.55 8.47 8.91 1c5dA1 MET 174 HA 0.13 0.32 1.03 -0.75 4.52 5.25 1c5dA1 MET 174 HB2 0.25 0.02 -0.06 -0.04 2.15 2.31 1c5dA1 MET 174 HB3 0.31 0.02 -0.04 -0.04 2.03 2.28 1c5dA1 MET 174 HG2 0.02 -0.02 -0.24 -0.04 2.63 2.35 1c5dA1 MET 174 HG3 0.08 0.09 -0.29 -0.04 2.56 2.41 1c5dA1 MET 174 HE3 -0.01 0.01 -0.26 -0.04 2.10 1.81 1c5dA1 SER 175 H 0.09 0.67 0.41 -0.55 8.46 9.09 1c5dA1 SER 175 HA 0.10 0.27 1.17 -0.75 4.49 5.28 1c5dA1 SER 175 HB2 0.06 -0.03 -0.08 -0.04 3.95 3.87 1c5dA1 SER 175 HB3 0.06 -0.01 0.07 -0.04 3.93 4.00 1c5dA1 SER 176 H 0.17 0.72 0.38 -0.55 8.46 9.18 1c5dA1 SER 176 HA 0.19 0.35 1.04 -0.75 4.49 5.31 1c5dA1 SER 176 HB2 0.13 -0.01 -0.13 -0.04 3.95 3.91 1c5dA1 SER 176 HB3 0.28 -0.01 0.09 -0.04 3.93 4.25 1c5dA1 THR 177 H 0.15 0.54 0.28 -0.55 8.28 8.70 1c5dA1 THR 177 HA 0.09 0.26 1.14 -0.75 4.39 5.13 1c5dA1 THR 177 HB 0.01 -0.06 0.15 -0.04 4.32 4.37 1c5dA1 THR 177 HG23 -0.06 -0.00 -0.26 -0.04 1.22 0.86 1c5dA1 LEU 178 H -0.33 0.99 0.32 -0.55 8.37 8.80 1c5dA1 LEU 178 HA -0.38 0.35 1.06 -0.75 4.35 4.62 1c5dA1 LEU 178 HB2 -1.86 -0.03 -0.02 -0.04 1.64 -0.32 1c5dA1 LEU 178 HB3 -1.33 -0.01 0.15 -0.04 1.64 0.40 1c5dA1 LEU 178 HG -0.40 -0.04 -0.43 -0.04 1.64 0.73 1c5dA1 LEU 178 HD13 -0.32 0.07 -0.16 -0.04 0.93 0.47 1c5dA1 LEU 178 HD23 -0.45 -0.02 -0.13 -0.04 0.89 0.26 1c5dA1 SER 179 H -0.17 0.46 0.23 -0.55 8.46 8.43 1c5dA1 SER 179 HA -0.17 0.15 1.11 -0.75 4.49 4.83 1c5dA1 SER 179 HB2 -0.10 0.01 0.06 -0.04 3.95 3.89 1c5dA1 SER 179 HB3 -0.10 -0.04 -0.04 -0.04 3.93 3.72 1c5dA1 LEU 180 H -0.14 0.80 0.39 -0.55 8.37 8.88 1c5dA1 LEU 180 HA -0.06 0.12 0.59 -0.75 4.35 4.24 1c5dA1 LEU 180 HB2 -0.04 -0.11 0.09 -0.04 1.64 1.54 1c5dA1 LEU 180 HB3 -0.07 0.09 0.02 -0.04 1.64 1.64 1c5dA1 LEU 180 HG -0.16 -0.00 -0.43 -0.04 1.64 1.00 1c5dA1 LEU 180 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.63 1c5dA1 LEU 180 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.58 1c5dA1 THR 181 H -0.02 0.14 0.21 -0.55 8.28 8.06 1c5dA1 THR 181 HA -0.01 0.21 0.62 -0.75 4.39 4.45 1c5dA1 THR 181 HB 0.02 -0.18 0.23 -0.04 4.32 4.36 1c5dA1 THR 181 HG23 0.02 -0.11 0.10 -0.04 1.22 1.19 1c5dA1 LYS 182 H 0.00 0.56 0.29 -0.55 8.42 8.72 1c5dA1 LYS 182 HA 0.07 0.07 0.27 -0.75 4.32 3.98 1c5dA1 LYS 182 HB2 -0.00 -0.01 -0.65 -0.04 1.87 1.17 1c5dA1 LYS 182 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1c5dA1 LYS 182 HG2 0.12 -0.04 0.08 -0.04 1.46 1.59 1c5dA1 LYS 182 HG3 0.04 0.04 -0.05 -0.04 1.46 1.44 1c5dA1 LYS 182 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1c5dA1 LYS 182 HD3 0.03 0.16 0.04 -0.04 1.68 1.86 1c5dA1 LYS 182 HE2 0.04 -0.04 -0.30 -0.04 2.99 2.65 1c5dA1 LYS 182 HE3 0.05 -0.03 -0.13 -0.04 2.99 2.85 1c5dA1 ALA 183 H 0.05 -0.09 -0.59 -0.55 8.40 7.22 1c5dA1 ALA 183 HA 0.06 0.23 0.67 -0.75 4.34 4.55 1c5dA1 ALA 183 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1c5dA1 ASP 184 H 0.06 0.06 -0.11 -0.55 8.40 7.87 1c5dA1 ASP 184 HA 0.11 0.12 0.55 -0.75 4.63 4.65 1c5dA1 ASP 184 HB2 0.03 -0.05 0.16 -0.04 2.71 2.81 1c5dA1 ASP 184 HB3 0.03 0.06 0.21 -0.04 2.70 2.95 1c5dA1 TYR 185 H 0.17 0.66 -0.02 -0.55 8.29 8.55 1c5dA1 TYR 185 HA 0.07 0.02 0.24 -0.75 4.56 4.14 1c5dA1 TYR 185 HB2 -0.06 -0.05 -0.06 -0.04 3.06 2.85 1c5dA1 TYR 185 HB3 -0.00 0.04 -0.05 -0.04 2.98 2.92 1c5dA1 TYR 185 HD2 -0.23 -0.01 -0.08 -0.04 7.15 6.78 1c5dA1 TYR 185 HE2 -0.24 0.01 -0.04 -0.04 6.85 6.54 1c5dA1 GLU 186 H 0.13 0.01 -0.92 -0.55 8.60 7.28 1c5dA1 GLU 186 HA -0.07 0.23 0.67 -0.75 4.29 4.37 1c5dA1 GLU 186 HB2 0.05 0.03 -0.03 -0.04 2.09 2.11 1c5dA1 GLU 186 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 1c5dA1 GLU 186 HG2 0.13 -0.03 -0.04 -0.04 2.34 2.37 1c5dA1 GLU 186 HG3 0.07 -0.05 0.13 -0.04 2.34 2.46 1c5dA1 SER 187 H 0.18 0.23 -0.23 -0.55 8.46 8.09 1c5dA1 SER 187 HA 0.03 0.02 0.42 -0.75 4.49 4.21 1c5dA1 SER 187 HB2 0.37 0.05 0.07 -0.04 3.95 4.40 1c5dA1 SER 187 HB3 0.01 -0.08 0.13 -0.04 3.93 3.95 1c5dA1 HIS 188 H 0.29 0.19 -0.74 -0.55 8.41 7.60 1c5dA1 HIS 188 HA -0.09 0.12 0.81 -0.75 4.63 4.72 1c5dA1 HIS 188 HB2 -0.05 0.09 -0.15 -0.04 3.26 3.11 1c5dA1 HIS 188 HB3 -0.29 -0.17 -0.02 -0.04 3.20 2.68 1c5dA1 HIS 188 HD2 -0.08 0.03 -0.13 -0.04 6.97 6.75 1c5dA1 HIS 188 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.61 1c5dA1 ASN 189 H -0.15 -0.10 0.14 -0.55 8.53 7.88 1c5dA1 ASN 189 HA -0.04 0.26 0.91 -0.75 4.76 5.14 1c5dA1 ASN 189 HB2 -0.07 -0.01 -0.08 -0.04 2.88 2.68 1c5dA1 ASN 189 HB3 -0.08 -0.05 0.01 -0.04 2.79 2.63 1c5dA1 ASN 189 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 1c5dA1 ASN 189 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 1c5dA1 LEU 190 H -0.23 -0.06 0.21 -0.55 8.37 7.74 1c5dA1 LEU 190 HA -0.20 0.31 0.83 -0.75 4.35 4.54 1c5dA1 LEU 190 HB2 -0.11 0.07 0.12 -0.04 1.64 1.68 1c5dA1 LEU 190 HB3 -0.15 -0.18 0.33 -0.04 1.64 1.60 1c5dA1 LEU 190 HG -0.11 0.07 -0.33 -0.04 1.64 1.23 1c5dA1 LEU 190 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 1c5dA1 LEU 190 HD23 -0.06 -0.05 -0.00 -0.04 0.89 0.74 1c5dA1 TYR 191 H -0.28 0.52 0.22 -0.55 8.29 8.20 1c5dA1 TYR 191 HA -0.02 0.14 0.98 -0.75 4.56 4.91 1c5dA1 TYR 191 HB2 -1.49 0.13 0.11 -0.04 3.06 1.77 1c5dA1 TYR 191 HB3 -0.21 -0.04 -0.04 -0.04 2.98 2.65 1c5dA1 TYR 191 HD2 -0.18 0.08 -0.16 -0.04 7.15 6.86 1c5dA1 TYR 191 HE2 -0.15 0.09 -0.19 -0.04 6.85 6.56 1c5dA1 THR 192 H 0.11 0.57 0.15 -0.55 8.28 8.55 1c5dA1 THR 192 HA 0.05 0.09 0.93 -0.75 4.39 4.70 1c5dA1 THR 192 HB 0.03 0.26 0.17 -0.04 4.32 4.73 1c5dA1 THR 192 HG23 -0.03 0.00 -0.36 -0.04 1.22 0.79 1c5dA1 CYS 193 H -0.03 0.75 0.30 -0.55 8.50 8.97 1c5dA1 CYS 193 HA -0.98 0.06 0.61 -0.75 4.58 3.51 1c5dA1 CYS 193 HB2 -0.22 -0.03 0.10 -0.04 2.97 2.78 1c5dA1 CYS 193 HB3 -0.17 -0.17 0.34 -0.04 2.97 2.93 1c5dA1 GLU 194 H -0.16 -0.28 0.22 -0.55 8.60 7.84 1c5dA1 GLU 194 HA -0.11 -0.01 0.17 -0.75 4.29 3.58 1c5dA1 GLU 194 HB2 -0.07 -0.15 -0.13 -0.04 2.09 1.70 1c5dA1 GLU 194 HB3 -0.11 0.23 -0.44 -0.04 1.99 1.63 1c5dA1 GLU 194 HG2 -0.09 0.09 -0.62 -0.04 2.34 1.68 1c5dA1 GLU 194 HG3 -0.06 -0.10 -0.22 -0.04 2.34 1.91 1c5dA1 VAL 195 H -0.11 0.14 0.03 -0.55 8.24 7.75 1c5dA1 VAL 195 HA -0.14 0.39 0.69 -0.75 4.13 4.31 1c5dA1 VAL 195 HB -0.19 -0.05 0.08 -0.04 2.12 1.93 1c5dA1 VAL 195 HG13 -0.22 0.05 -0.15 -0.04 0.97 0.62 1c5dA1 VAL 195 HG23 -0.16 -0.04 -0.02 -0.04 0.95 0.68 1c5dA1 VAL 196 H -0.09 0.20 0.06 -0.55 8.24 7.87 1c5dA1 VAL 196 HA -0.04 0.15 1.20 -0.75 4.13 4.69 1c5dA1 VAL 196 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1c5dA1 VAL 196 HG13 -0.01 0.08 -0.27 -0.04 0.97 0.72 1c5dA1 VAL 196 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 1c5dA1 HIS 197 H 0.04 0.13 0.19 -0.55 8.41 8.22 1c5dA1 HIS 197 HA -0.11 0.22 0.74 -0.75 4.63 4.73 1c5dA1 HIS 197 HB2 -0.12 0.03 0.14 -0.04 3.26 3.27 1c5dA1 HIS 197 HB3 -0.05 -0.18 0.09 -0.04 3.20 3.02 1c5dA1 HIS 197 HD2 -0.09 0.24 0.19 -0.04 6.97 7.26 1c5dA1 HIS 197 HE1 0.29 0.02 0.02 -0.04 7.75 8.04 1c5dA1 LYS 198 H -0.35 0.27 0.13 -0.55 8.42 7.91 1c5dA1 LYS 198 HA -0.05 0.22 0.76 -0.75 4.32 4.50 1c5dA1 LYS 198 HB2 -0.13 0.03 0.18 -0.04 1.87 1.91 1c5dA1 LYS 198 HB3 -0.08 -0.00 0.24 -0.04 1.79 1.91 1c5dA1 LYS 198 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1c5dA1 LYS 198 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1c5dA1 LYS 198 HD2 -0.01 0.04 -0.15 -0.04 1.69 1.53 1c5dA1 LYS 198 HD3 0.01 -0.21 -0.77 -0.04 1.68 0.67 1c5dA1 LYS 198 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 1c5dA1 LYS 198 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1c5dA1 THR 199 H -0.08 -0.10 -0.58 -0.55 8.28 6.97 1c5dA1 THR 199 HA -0.07 0.20 0.72 -0.75 4.39 4.50 1c5dA1 THR 199 HB -0.16 0.11 -0.14 -0.04 4.32 4.09 1c5dA1 THR 199 HG23 0.05 -0.04 -0.11 -0.04 1.22 1.08 1c5dA1 SER 200 H -0.01 0.11 -0.03 -0.55 8.46 7.99 1c5dA1 SER 200 HA 0.00 0.16 0.89 -0.75 4.49 4.79 1c5dA1 SER 200 HB2 0.03 -0.09 0.02 -0.04 3.95 3.86 1c5dA1 SER 200 HB3 0.01 0.28 0.20 -0.04 3.93 4.37 1c5dA1 SER 201 H -0.00 0.17 0.06 -0.55 8.46 8.14 1c5dA1 SER 201 HA -0.01 0.12 0.44 -0.75 4.49 4.29 1c5dA1 SER 201 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 1c5dA1 SER 201 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 1c5dA1 SER 202 H -0.01 0.40 -0.94 -0.55 8.46 7.36 1c5dA1 SER 202 HA -0.01 0.05 0.32 -0.75 4.49 4.09 1c5dA1 SER 202 HB2 -0.01 0.04 0.14 -0.04 3.95 4.07 1c5dA1 SER 202 HB3 -0.01 0.18 0.08 -0.04 3.93 4.14 1c5dA1 PRO 203 HA -0.03 0.19 0.88 -0.51 4.44 4.96 1c5dA1 PRO 203 HB2 -0.04 -0.06 -0.13 -0.04 2.28 2.01 1c5dA1 PRO 203 HB3 -0.05 0.04 -0.24 -0.04 2.02 1.74 1c5dA1 PRO 203 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 1c5dA1 PRO 203 HG3 -0.03 0.05 -0.05 -0.04 2.03 1.96 1c5dA1 PRO 203 HD2 -0.02 0.09 0.19 -0.04 3.68 3.89 1c5dA1 PRO 203 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 1c5dA1 VAL 204 H -0.05 0.78 0.38 -0.55 8.24 8.80 1c5dA1 VAL 204 HA -0.03 0.14 0.69 -0.75 4.13 4.18 1c5dA1 VAL 204 HB -0.07 -0.05 0.30 -0.04 2.12 2.26 1c5dA1 VAL 204 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 1c5dA1 VAL 204 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 1c5dA1 VAL 205 H -0.04 0.37 -0.11 -0.55 8.24 7.91 1c5dA1 VAL 205 HA -0.07 -0.10 0.59 -0.75 4.13 3.79 1c5dA1 VAL 205 HB -0.03 0.02 0.08 -0.04 2.12 2.15 1c5dA1 VAL 205 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.64 1c5dA1 VAL 205 HG23 -0.04 0.06 -0.09 -0.04 0.95 0.84 1c5dA1 LYS 206 H -0.07 -0.13 0.31 -0.55 8.42 7.98 1c5dA1 LYS 206 HA -0.00 0.21 0.91 -0.75 4.32 4.68 1c5dA1 LYS 206 HB2 -0.03 0.08 -0.07 -0.04 1.87 1.81 1c5dA1 LYS 206 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1c5dA1 LYS 206 HG2 -0.01 -0.08 -0.18 -0.04 1.46 1.14 1c5dA1 LYS 206 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1c5dA1 LYS 206 HD2 -0.03 0.21 -0.11 -0.04 1.69 1.72 1c5dA1 LYS 206 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 1c5dA1 LYS 206 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1c5dA1 LYS 206 HE3 -0.00 -0.01 0.07 -0.04 2.99 3.00 1c5dA1 SER 207 H 0.04 0.26 0.17 -0.55 8.46 8.38 1c5dA1 SER 207 HA 0.10 0.31 1.15 -0.75 4.49 5.29 1c5dA1 SER 207 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.86 1c5dA1 SER 207 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 1c5dA1 PHE 208 H -0.03 0.63 0.30 -0.55 8.34 8.69 1c5dA1 PHE 208 HA 0.06 0.12 0.87 -0.75 4.62 4.91 1c5dA1 PHE 208 HB2 0.07 -0.03 0.05 -0.04 3.15 3.19 1c5dA1 PHE 208 HB3 0.07 0.01 -0.20 -0.04 3.06 2.90 1c5dA1 PHE 208 HD2 0.16 -0.09 -0.28 -0.04 7.28 7.04 1c5dA1 PHE 208 HE2 0.17 0.04 -0.11 -0.04 7.38 7.43 1c5dA1 PHE 208 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 1c5dA1 ASN 209 H 0.25 0.11 0.10 -0.55 8.53 8.44 1c5dA1 ASN 209 HA 0.06 0.04 0.38 -0.75 4.76 4.49 1c5dA1 ASN 209 HB2 0.20 0.03 0.12 -0.04 2.88 3.19 1c5dA1 ASN 209 HB3 0.15 -0.10 0.04 -0.04 2.79 2.84 1c5dA1 ASN 209 HD21 0.05 0.03 0.03 -0.04 7.03 7.10 1c5dA1 ASN 209 HD22 0.07 -0.07 0.01 -0.04 7.74 7.71 1c5dA1 ARG 210 H 0.37 0.10 -0.13 -0.55 8.46 8.25 1c5dA1 ARG 210 HA 0.49 -0.01 0.29 -0.75 4.34 4.36 1c5dA1 ARG 210 HB2 0.07 0.82 0.89 -0.04 1.90 3.64 1c5dA1 ARG 210 HB3 0.04 -0.17 0.15 -0.04 1.80 1.78 1c5dA1 ARG 210 HG2 0.33 -0.11 -0.02 -0.04 1.67 1.84 1c5dA1 ARG 210 HG3 0.02 0.15 0.19 -0.04 1.67 1.98 1c5dA1 ARG 210 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.05 1c5dA1 ARG 210 HD3 -0.72 -0.10 0.06 -0.04 3.22 2.42 1c5dA1 ASN 211 H 0.09 0.01 -0.24 -0.55 8.53 7.84 1c5dA1 ASN 211 HA 0.05 0.15 0.43 -0.75 4.76 4.65 1c5dA1 ASN 211 HB2 0.05 -0.42 0.26 -0.04 2.88 2.73 1c5dA1 ASN 211 HB3 0.03 0.06 0.13 -0.04 2.79 2.97 1c5dA1 ASN 211 HD21 0.03 0.05 -0.00 -0.04 7.03 7.06 1c5dA1 ASN 211 HD22 0.04 -0.06 0.04 -0.04 7.74 7.72 1c5dA1 GLU 212 H 0.05 -0.01 0.09 -0.55 8.60 8.19 1c5dA1 GLU 212 HA 0.04 -0.05 0.33 -0.75 4.29 3.86 1c5dA1 GLU 212 HB2 0.05 -0.08 0.12 -0.04 2.09 2.13 1c5dA1 GLU 212 HB3 0.07 -0.09 -0.01 -0.04 1.99 1.92 1c5dA1 GLU 212 HG2 0.10 0.78 -0.22 -0.04 2.34 2.96 1c5dA1 GLU 212 HG3 0.06 -0.02 -0.12 -0.04 2.34 2.22 1c5dA1 CYS 213 H 0.03 -0.00 0.06 -0.55 8.50 8.04 1c5dA1 CYS 213 HA 0.03 0.04 0.11 -0.75 4.58 4.01 1c5dA1 CYS 213 HB2 0.02 0.02 0.08 -0.04 2.97 3.05 1c5dA1 CYS 213 HB3 0.02 -0.03 0.12 -0.04 2.97 3.04