============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 24 1.000 -4.163 -11.927 3.667 -99.200 -91.000 TRP 38 1.040 -4.910 -8.453 -2.451 -99.200 -91.000 TRP6 38 1.020 -3.195 -9.915 -3.149 -99.200 -91.000 TYR 49 0.840 -1.561 -5.544 -3.170 -99.200 -91.000 TYR 53 0.840 7.484 -17.947 2.403 -99.200 -91.000 HIS 58 0.900 10.394 -20.387 18.237 -99.200 -91.000 TYR 72 0.840 1.982 -14.723 -5.816 -99.200 -91.000 TYR 83 0.840 4.785 -24.114 4.349 -99.200 -91.000 TYR 84 0.840 1.824 -19.155 11.548 -99.200 -91.000 PHE 85 1.000 0.758 -18.681 3.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5zA8 GLY 1 HA2 -0.00 -0.11 0.18 -0.51 4.01 3.57 1x5zA8 GLY 1 HA3 -0.00 0.00 0.06 -0.51 4.01 3.56 1x5zA8 SER 2 H -0.00 0.03 0.07 -0.55 8.46 8.01 1x5zA8 SER 2 HA -0.00 0.23 0.79 -0.75 4.49 4.75 1x5zA8 SER 2 HB2 -0.00 -0.05 0.14 -0.04 3.95 3.99 1x5zA8 SER 2 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 1x5zA8 SER 3 H -0.00 -0.00 0.06 -0.55 8.46 7.97 1x5zA8 SER 3 HA -0.00 0.07 0.45 -0.75 4.49 4.26 1x5zA8 SER 3 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 1x5zA8 SER 3 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.08 1x5zA8 GLY 4 H -0.00 0.39 0.27 -0.55 8.43 8.55 1x5zA8 GLY 4 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 1x5zA8 GLY 4 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 1x5zA8 SER 5 H -0.00 0.12 0.10 -0.55 8.46 8.14 1x5zA8 SER 5 HA -0.00 0.10 0.62 -0.75 4.49 4.45 1x5zA8 SER 5 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 1x5zA8 SER 5 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.89 1x5zA8 SER 6 H -0.00 0.20 0.21 -0.55 8.46 8.32 1x5zA8 SER 6 HA -0.00 0.14 0.90 -0.75 4.49 4.78 1x5zA8 SER 6 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 1x5zA8 SER 6 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1x5zA8 GLY 7 H -0.00 0.11 0.14 -0.55 8.43 8.13 1x5zA8 GLY 7 HA2 -0.00 0.12 0.65 -0.51 4.01 4.27 1x5zA8 GLY 7 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1x5zA8 ASP 8 H -0.00 0.02 0.18 -0.55 8.40 8.04 1x5zA8 ASP 8 HA -0.00 0.22 0.88 -0.75 4.63 4.98 1x5zA8 ASP 8 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 1x5zA8 ASP 8 HB3 -0.00 0.08 -0.06 -0.04 2.70 2.67 1x5zA8 ILE 9 H -0.00 -0.01 0.18 -0.55 8.25 7.86 1x5zA8 ILE 9 HA -0.00 0.12 0.64 -0.75 4.18 4.18 1x5zA8 ILE 9 HB -0.00 -0.00 0.09 -0.04 1.89 1.93 1x5zA8 ILE 9 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.36 1x5zA8 ILE 9 HG13 -0.00 0.08 -0.23 -0.04 1.21 1.02 1x5zA8 ILE 9 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1x5zA8 ILE 9 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1x5zA8 GLN 10 H -0.00 0.16 0.15 -0.55 8.47 8.24 1x5zA8 GLN 10 HA -0.00 0.10 0.66 -0.75 4.36 4.36 1x5zA8 GLN 10 HB2 -0.00 -0.01 0.20 -0.04 2.15 2.30 1x5zA8 GLN 10 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 1x5zA8 GLN 10 HG2 -0.00 0.01 -0.06 -0.04 2.40 2.31 1x5zA8 GLN 10 HG3 -0.00 0.07 -0.04 -0.04 2.39 2.37 1x5zA8 GLN 10 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1x5zA8 GLN 10 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 1x5zA8 VAL 11 H -0.00 0.27 0.08 -0.55 8.24 8.04 1x5zA8 VAL 11 HA -0.00 0.03 0.50 -0.75 4.13 3.90 1x5zA8 VAL 11 HB -0.00 0.13 -0.07 -0.04 2.12 2.13 1x5zA8 VAL 11 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 1x5zA8 VAL 11 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1x5zA8 ILE 12 H -0.00 0.15 0.09 -0.55 8.25 7.94 1x5zA8 ILE 12 HA -0.00 0.08 0.63 -0.75 4.18 4.13 1x5zA8 ILE 12 HB -0.01 0.01 0.16 -0.04 1.89 2.01 1x5zA8 ILE 12 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.40 1x5zA8 ILE 12 HG13 -0.00 0.03 0.00 -0.04 1.21 1.20 1x5zA8 ILE 12 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1x5zA8 ILE 12 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1x5zA8 THR 13 H -0.01 0.20 0.15 -0.55 8.28 8.08 1x5zA8 THR 13 HA -0.01 0.19 0.96 -0.75 4.39 4.77 1x5zA8 THR 13 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 1x5zA8 THR 13 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1x5zA8 GLN 14 H -0.01 0.22 0.07 -0.55 8.47 8.20 1x5zA8 GLN 14 HA -0.01 0.21 0.91 -0.75 4.36 4.72 1x5zA8 GLN 14 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 1x5zA8 GLN 14 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1x5zA8 GLN 14 HG2 -0.01 -0.12 -0.37 -0.04 2.40 1.87 1x5zA8 GLN 14 HG3 -0.01 0.02 -0.09 -0.04 2.39 2.27 1x5zA8 GLN 14 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 1x5zA8 GLN 14 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1x5zA8 THR 15 H -0.01 0.19 0.10 -0.55 8.28 8.01 1x5zA8 THR 15 HA -0.01 0.18 0.90 -0.75 4.39 4.71 1x5zA8 THR 15 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1x5zA8 THR 15 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 1x5zA8 GLY 16 H -0.02 0.25 -0.06 -0.55 8.43 8.05 1x5zA8 GLY 16 HA2 -0.02 0.20 0.85 -0.51 4.01 4.53 1x5zA8 GLY 16 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 1x5zA8 VAL 17 H -0.02 0.20 -0.08 -0.55 8.24 7.79 1x5zA8 VAL 17 HA -0.04 0.21 0.83 -0.75 4.13 4.37 1x5zA8 VAL 17 HB -0.04 0.11 -0.16 -0.04 2.12 1.99 1x5zA8 VAL 17 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 1x5zA8 VAL 17 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1x5zA8 PRO 18 HA -0.03 0.04 0.41 -0.51 4.44 4.34 1x5zA8 PRO 18 HB2 -0.08 0.07 -0.05 -0.04 2.28 2.18 1x5zA8 PRO 18 HB3 -0.07 0.07 0.05 -0.04 2.02 2.04 1x5zA8 PRO 18 HG2 -0.11 0.05 -0.09 -0.04 2.03 1.85 1x5zA8 PRO 18 HG3 -0.12 0.03 -0.13 -0.04 2.03 1.78 1x5zA8 PRO 18 HD2 -0.06 0.16 0.05 -0.04 3.68 3.79 1x5zA8 PRO 18 HD3 -0.06 0.14 0.11 -0.04 3.65 3.80 1x5zA8 GLY 19 H -0.02 0.10 0.17 -0.55 8.43 8.13 1x5zA8 GLY 19 HA2 -0.03 0.11 0.90 -0.51 4.01 4.48 1x5zA8 GLY 19 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 1x5zA8 GLN 20 H -0.03 0.05 0.18 -0.55 8.47 8.12 1x5zA8 GLN 20 HA -0.07 -0.02 0.40 -0.75 4.36 3.91 1x5zA8 GLN 20 HB2 -0.07 0.02 0.01 -0.04 2.15 2.07 1x5zA8 GLN 20 HB3 -0.05 -0.06 -0.09 -0.04 2.02 1.78 1x5zA8 GLN 20 HG2 -0.01 -0.12 0.04 -0.04 2.40 2.27 1x5zA8 GLN 20 HG3 0.00 0.18 -0.14 -0.04 2.39 2.39 1x5zA8 GLN 20 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.90 1x5zA8 GLN 20 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 1x5zA8 PRO 21 HA 0.09 0.19 0.52 -0.51 4.44 4.73 1x5zA8 PRO 21 HB2 0.18 -0.01 0.06 -0.04 2.28 2.46 1x5zA8 PRO 21 HB3 0.12 0.05 0.01 -0.04 2.02 2.15 1x5zA8 PRO 21 HG2 -0.21 -0.01 -0.03 -0.04 2.03 1.74 1x5zA8 PRO 21 HG3 -0.41 -0.01 -0.02 -0.04 2.03 1.55 1x5zA8 PRO 21 HD2 -0.16 0.08 0.17 -0.04 3.68 3.72 1x5zA8 PRO 21 HD3 -0.10 0.02 0.18 -0.04 3.65 3.71 1x5zA8 LEU 22 H 0.16 0.53 0.32 -0.55 8.37 8.83 1x5zA8 LEU 22 HA 0.11 0.19 0.94 -0.75 4.35 4.84 1x5zA8 LEU 22 HB2 0.09 0.04 0.04 -0.04 1.64 1.78 1x5zA8 LEU 22 HB3 0.08 -0.11 0.16 -0.04 1.64 1.73 1x5zA8 LEU 22 HG 0.07 0.05 -0.28 -0.04 1.64 1.44 1x5zA8 LEU 22 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 1x5zA8 LEU 22 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 1x5zA8 ASN 23 H 0.11 0.15 0.16 -0.55 8.53 8.40 1x5zA8 ASN 23 HA 0.09 0.04 0.31 -0.75 4.76 4.45 1x5zA8 ASN 23 HB2 0.10 0.07 -0.21 -0.04 2.88 2.80 1x5zA8 ASN 23 HB3 0.07 0.02 0.14 -0.04 2.79 2.98 1x5zA8 ASN 23 HD21 0.07 -0.01 -0.19 -0.04 7.03 6.86 1x5zA8 ASN 23 HD22 0.05 0.02 -0.04 -0.04 7.74 7.73 1x5zA8 PHE 24 H 0.26 -0.01 -0.27 -0.55 8.34 7.76 1x5zA8 PHE 24 HA 0.16 0.34 0.80 -0.75 4.62 5.16 1x5zA8 PHE 24 HB2 0.11 -0.00 -0.07 -0.04 3.15 3.15 1x5zA8 PHE 24 HB3 0.08 -0.07 0.09 -0.04 3.06 3.12 1x5zA8 PHE 24 HD2 0.17 0.03 -0.05 -0.04 7.28 7.40 1x5zA8 PHE 24 HE2 0.16 0.08 -0.11 -0.04 7.38 7.47 1x5zA8 PHE 24 HZ 0.14 -0.04 -0.28 -0.04 7.32 7.10 1x5zA8 LYS 25 H -0.13 0.52 0.37 -0.55 8.42 8.63 1x5zA8 LYS 25 HA -0.28 0.16 0.74 -0.75 4.32 4.19 1x5zA8 LYS 25 HB2 -0.08 -0.06 0.12 -0.04 1.87 1.81 1x5zA8 LYS 25 HB3 -0.05 0.02 -0.24 -0.04 1.79 1.48 1x5zA8 LYS 25 HG2 -0.03 0.12 -0.02 -0.04 1.46 1.48 1x5zA8 LYS 25 HG3 -0.09 -0.07 -0.29 -0.04 1.46 0.97 1x5zA8 LYS 25 HD2 -0.05 -0.03 -0.12 -0.04 1.69 1.45 1x5zA8 LYS 25 HD3 -0.05 0.02 -0.09 -0.04 1.68 1.52 1x5zA8 LYS 25 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1x5zA8 LYS 25 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1x5zA8 ALA 26 H -0.12 0.23 0.12 -0.55 8.40 8.08 1x5zA8 ALA 26 HA -0.14 0.13 0.80 -0.75 4.34 4.37 1x5zA8 ALA 26 HB3 -0.05 0.03 -0.23 -0.04 1.41 1.12 1x5zA8 GLU 27 H -0.08 0.56 0.21 -0.55 8.60 8.74 1x5zA8 GLU 27 HA -0.03 0.23 0.94 -0.75 4.29 4.68 1x5zA8 GLU 27 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 1x5zA8 GLU 27 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 1x5zA8 GLU 27 HG2 -0.04 0.09 -0.15 -0.04 2.34 2.21 1x5zA8 GLU 27 HG3 -0.06 -0.11 -0.36 -0.04 2.34 1.76 1x5zA8 PRO 28 HA -0.02 0.02 0.55 -0.51 4.44 4.48 1x5zA8 PRO 28 HB2 0.01 -0.03 0.14 -0.04 2.28 2.36 1x5zA8 PRO 28 HB3 0.03 0.03 -0.10 -0.04 2.02 1.95 1x5zA8 PRO 28 HG2 -0.00 -0.01 0.16 -0.04 2.03 2.14 1x5zA8 PRO 28 HG3 0.02 0.21 0.13 -0.04 2.03 2.35 1x5zA8 PRO 28 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1x5zA8 PRO 28 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 1x5zA8 GLU 29 H -0.05 0.04 0.43 -0.55 8.60 8.47 1x5zA8 GLU 29 HA -0.04 0.11 0.44 -0.75 4.29 4.04 1x5zA8 GLU 29 HB2 -0.06 0.01 0.01 -0.04 2.09 2.01 1x5zA8 GLU 29 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 1x5zA8 GLU 29 HG2 -0.08 -0.13 -0.37 -0.04 2.34 1.71 1x5zA8 GLU 29 HG3 -0.06 0.04 -0.36 -0.04 2.34 1.92 1x5zA8 SER 30 H -0.03 0.50 0.01 -0.55 8.46 8.39 1x5zA8 SER 30 HA -0.02 0.21 0.67 -0.75 4.49 4.60 1x5zA8 SER 30 HB2 -0.03 -0.18 0.05 -0.04 3.95 3.74 1x5zA8 SER 30 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 1x5zA8 GLU 31 H -0.01 0.28 0.20 -0.55 8.60 8.52 1x5zA8 GLU 31 HA 0.02 -0.09 0.72 -0.75 4.29 4.19 1x5zA8 GLU 31 HB2 0.02 0.16 0.16 -0.04 2.09 2.39 1x5zA8 GLU 31 HB3 0.01 -0.08 0.14 -0.04 1.99 2.02 1x5zA8 GLU 31 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 1x5zA8 GLU 31 HG3 0.01 0.10 -0.31 -0.04 2.34 2.10 1x5zA8 THR 32 H -0.01 -0.04 -0.08 -0.55 8.28 7.60 1x5zA8 THR 32 HA -0.01 0.36 0.69 -0.75 4.39 4.67 1x5zA8 THR 32 HB -0.02 -0.18 0.25 -0.04 4.32 4.32 1x5zA8 THR 32 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1x5zA8 SER 33 H -0.03 -0.05 -0.22 -0.55 8.46 7.61 1x5zA8 SER 33 HA -0.08 0.40 1.02 -0.75 4.49 5.07 1x5zA8 SER 33 HB2 -0.06 -0.08 -0.09 -0.04 3.95 3.69 1x5zA8 SER 33 HB3 -0.09 0.08 -0.09 -0.04 3.93 3.79 1x5zA8 ILE 34 H -0.12 0.82 0.30 -0.55 8.25 8.70 1x5zA8 ILE 34 HA -0.08 -0.19 0.99 -0.75 4.18 4.15 1x5zA8 ILE 34 HB -0.21 0.03 -0.04 -0.04 1.89 1.64 1x5zA8 ILE 34 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 1x5zA8 ILE 34 HG13 -0.02 -0.07 -0.78 -0.04 1.21 0.29 1x5zA8 ILE 34 HG23 -0.18 0.01 -0.36 -0.04 0.93 0.35 1x5zA8 ILE 34 HD13 0.21 0.01 -0.21 -0.04 0.88 0.85 1x5zA8 LEU 35 H -0.09 0.55 0.40 -0.55 8.37 8.67 1x5zA8 LEU 35 HA -0.13 0.20 1.13 -0.75 4.35 4.80 1x5zA8 LEU 35 HB2 -0.10 -0.09 0.06 -0.04 1.64 1.47 1x5zA8 LEU 35 HB3 -0.09 0.03 0.14 -0.04 1.64 1.68 1x5zA8 LEU 35 HG -0.11 0.06 -0.14 -0.04 1.64 1.40 1x5zA8 LEU 35 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.64 1x5zA8 LEU 35 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1x5zA8 LEU 36 H -0.04 0.59 0.39 -0.55 8.37 8.76 1x5zA8 LEU 36 HA -0.04 0.16 1.01 -0.75 4.35 4.73 1x5zA8 LEU 36 HB2 0.36 -0.07 0.08 -0.04 1.64 1.96 1x5zA8 LEU 36 HB3 0.27 0.12 0.05 -0.04 1.64 2.04 1x5zA8 LEU 36 HG -0.09 -0.07 -0.21 -0.04 1.64 1.23 1x5zA8 LEU 36 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 1x5zA8 LEU 36 HD23 -0.32 0.03 -0.13 -0.04 0.89 0.43 1x5zA8 SER 37 H 0.01 0.30 0.18 -0.55 8.46 8.40 1x5zA8 SER 37 HA -0.25 0.15 1.05 -0.75 4.49 4.69 1x5zA8 SER 37 HB2 -0.08 -0.06 -0.10 -0.04 3.95 3.66 1x5zA8 SER 37 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1x5zA8 TRP 38 H -0.48 0.45 0.31 -0.55 7.97 7.71 1x5zA8 TRP 38 HA 0.13 0.30 0.70 -0.75 4.62 5.00 1x5zA8 TRP 38 HB2 0.06 -0.06 0.01 -0.04 3.23 3.21 1x5zA8 TRP 38 HB3 0.25 -0.07 -0.22 -0.04 3.23 3.15 1x5zA8 TRP 38 HD1 -0.06 -0.06 -0.60 -0.04 7.22 6.45 1x5zA8 TRP 38 HE1 -0.62 0.20 -0.15 -0.04 10.20 9.59 1x5zA8 TRP 38 HE3 0.11 -0.06 -0.29 -0.04 7.59 7.31 1x5zA8 TRP 38 HZ2 -0.68 -0.04 -0.36 -0.04 7.44 6.32 1x5zA8 TRP 38 HZ3 0.03 -0.05 -0.22 -0.04 7.13 6.85 1x5zA8 TRP 38 HH2 -0.12 -0.01 -0.34 -0.04 7.19 6.69 1x5zA8 THR 39 H 0.33 0.54 0.20 -0.55 8.28 8.80 1x5zA8 THR 39 HA 0.11 0.23 1.00 -0.75 4.39 4.97 1x5zA8 THR 39 HB 0.13 -0.14 0.03 -0.04 4.32 4.30 1x5zA8 THR 39 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 1x5zA8 PRO 40 HA 0.33 0.03 0.47 -0.51 4.44 4.76 1x5zA8 PRO 40 HB2 0.21 0.14 -0.03 -0.04 2.28 2.56 1x5zA8 PRO 40 HB3 0.46 0.09 0.12 -0.04 2.02 2.64 1x5zA8 PRO 40 HG2 0.12 -0.01 0.09 -0.04 2.03 2.19 1x5zA8 PRO 40 HG3 0.14 0.07 0.06 -0.04 2.03 2.27 1x5zA8 PRO 40 HD2 0.08 0.02 0.29 -0.04 3.68 4.03 1x5zA8 PRO 40 HD3 0.12 0.24 0.25 -0.04 3.65 4.21 1x5zA8 PRO 41 HA 0.07 0.08 0.39 -0.51 4.44 4.46 1x5zA8 PRO 41 HB2 0.03 -0.23 0.15 -0.04 2.28 2.19 1x5zA8 PRO 41 HB3 0.04 0.14 0.14 -0.04 2.02 2.31 1x5zA8 PRO 41 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 1x5zA8 PRO 41 HG3 0.02 0.25 0.11 -0.04 2.03 2.37 1x5zA8 PRO 41 HD2 0.17 0.11 0.18 -0.04 3.68 4.10 1x5zA8 PRO 41 HD3 0.13 0.16 0.21 -0.04 3.65 4.11 1x5zA8 ARG 42 H 0.03 0.11 0.13 -0.55 8.46 8.19 1x5zA8 ARG 42 HA 0.04 0.15 0.36 -0.75 4.34 4.13 1x5zA8 ARG 42 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 1x5zA8 ARG 42 HB3 0.02 0.02 0.11 -0.04 1.80 1.92 1x5zA8 ARG 42 HG2 0.02 0.01 0.10 -0.04 1.67 1.75 1x5zA8 ARG 42 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1x5zA8 ARG 42 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1x5zA8 ARG 42 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1x5zA8 SER 43 H 0.02 -0.03 -0.40 -0.55 8.46 7.52 1x5zA8 SER 43 HA 0.01 -0.04 0.35 -0.75 4.49 4.05 1x5zA8 SER 43 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 1x5zA8 SER 43 HB3 -0.02 0.13 -0.04 -0.04 3.93 3.96 1x5zA8 ASP 44 H 0.01 0.14 0.32 -0.55 8.40 8.33 1x5zA8 ASP 44 HA 0.03 0.14 0.34 -0.75 4.63 4.39 1x5zA8 ASP 44 HB2 0.01 -0.10 0.13 -0.04 2.71 2.72 1x5zA8 ASP 44 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1x5zA8 THR 45 H 0.00 -0.01 -0.17 -0.55 8.28 7.55 1x5zA8 THR 45 HA -0.00 0.06 0.43 -0.75 4.39 4.12 1x5zA8 THR 45 HB -0.02 0.01 0.01 -0.04 4.32 4.28 1x5zA8 THR 45 HG23 -0.00 0.01 0.00 -0.04 1.22 1.18 1x5zA8 ILE 46 H -0.00 0.30 0.25 -0.55 8.25 8.24 1x5zA8 ILE 46 HA -0.10 0.07 0.85 -0.75 4.18 4.25 1x5zA8 ILE 46 HB 0.02 0.08 0.07 -0.04 1.89 2.03 1x5zA8 ILE 46 HG12 -0.12 -0.10 -0.14 -0.04 1.49 1.08 1x5zA8 ILE 46 HG13 -0.02 0.05 -0.89 -0.04 1.21 0.31 1x5zA8 ILE 46 HG23 -0.29 -0.05 -0.18 -0.04 0.93 0.36 1x5zA8 ILE 46 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.82 1x5zA8 ALA 47 H -0.09 0.21 0.21 -0.55 8.40 8.18 1x5zA8 ALA 47 HA -0.02 0.07 0.62 -0.75 4.34 4.25 1x5zA8 ALA 47 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1x5zA8 ASN 48 H -0.14 0.44 0.24 -0.55 8.53 8.52 1x5zA8 ASN 48 HA 0.04 0.01 0.24 -0.75 4.76 4.30 1x5zA8 ASN 48 HB2 -0.01 0.08 0.13 -0.04 2.88 3.04 1x5zA8 ASN 48 HB3 0.02 0.14 0.26 -0.04 2.79 3.17 1x5zA8 ASN 48 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.95 1x5zA8 ASN 48 HD22 -0.02 -0.07 -0.14 -0.04 7.74 7.48 1x5zA8 TYR 49 H 0.15 0.24 -0.10 -0.55 8.29 8.03 1x5zA8 TYR 49 HA -0.19 0.07 0.87 -0.75 4.56 4.55 1x5zA8 TYR 49 HB2 -0.31 0.01 -0.12 -0.04 3.06 2.60 1x5zA8 TYR 49 HB3 -0.55 -0.07 -0.08 -0.04 2.98 2.24 1x5zA8 TYR 49 HD2 -0.31 -0.02 -0.23 -0.04 7.15 6.55 1x5zA8 TYR 49 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 1x5zA8 GLU 50 H -0.11 0.15 0.09 -0.55 8.60 8.18 1x5zA8 GLU 50 HA -0.06 0.24 1.01 -0.75 4.29 4.72 1x5zA8 GLU 50 HB2 -0.08 0.07 -0.06 -0.04 2.09 1.98 1x5zA8 GLU 50 HB3 -0.08 -0.03 0.08 -0.04 1.99 1.92 1x5zA8 GLU 50 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.11 1x5zA8 GLU 50 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 1x5zA8 LEU 51 H -0.02 0.27 0.14 -0.55 8.37 8.22 1x5zA8 LEU 51 HA 0.03 0.44 0.99 -0.75 4.35 5.06 1x5zA8 LEU 51 HB2 -0.02 -0.01 -0.14 -0.04 1.64 1.43 1x5zA8 LEU 51 HB3 0.00 -0.03 0.12 -0.04 1.64 1.68 1x5zA8 LEU 51 HG 0.27 -0.02 -0.24 -0.04 1.64 1.62 1x5zA8 LEU 51 HD13 0.29 -0.01 -0.19 -0.04 0.93 0.98 1x5zA8 LEU 51 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.77 1x5zA8 VAL 52 H 0.09 0.60 0.13 -0.55 8.24 8.50 1x5zA8 VAL 52 HA 0.12 0.34 0.67 -0.75 4.13 4.51 1x5zA8 VAL 52 HB 0.07 -0.04 0.13 -0.04 2.12 2.23 1x5zA8 VAL 52 HG13 0.01 0.03 -0.21 -0.04 0.97 0.75 1x5zA8 VAL 52 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1x5zA8 TYR 53 H 0.28 0.22 0.13 -0.55 8.29 8.38 1x5zA8 TYR 53 HA 0.10 0.25 0.75 -0.75 4.56 4.91 1x5zA8 TYR 53 HB2 0.18 0.19 0.04 -0.04 3.06 3.42 1x5zA8 TYR 53 HB3 0.38 -0.06 -0.14 -0.04 2.98 3.13 1x5zA8 TYR 53 HD2 0.17 0.05 -0.12 -0.04 7.15 7.21 1x5zA8 TYR 53 HE2 0.10 -0.02 -0.09 -0.04 6.85 6.79 1x5zA8 LYS 54 H 0.09 0.31 0.12 -0.55 8.42 8.37 1x5zA8 LYS 54 HA -0.24 0.13 0.65 -0.75 4.32 4.11 1x5zA8 LYS 54 HB2 -0.11 -0.17 -0.33 -0.04 1.87 1.22 1x5zA8 LYS 54 HB3 -0.13 0.14 -0.51 -0.04 1.79 1.25 1x5zA8 LYS 54 HG2 -0.07 -0.07 -0.17 -0.04 1.46 1.11 1x5zA8 LYS 54 HG3 -0.16 0.10 -0.41 -0.04 1.46 0.94 1x5zA8 LYS 54 HD2 -0.19 0.08 -0.34 -0.04 1.69 1.19 1x5zA8 LYS 54 HD3 -0.13 -0.02 -0.37 -0.04 1.68 1.12 1x5zA8 LYS 54 HE2 -0.65 0.02 -0.06 -0.04 2.99 2.26 1x5zA8 LYS 54 HE3 -0.27 0.03 -0.09 -0.04 2.99 2.62 1x5zA8 ASP 55 H -0.01 0.12 0.10 -0.55 8.40 8.06 1x5zA8 ASP 55 HA -0.08 0.16 0.67 -0.75 4.63 4.62 1x5zA8 ASP 55 HB2 0.14 0.05 0.10 -0.04 2.71 2.97 1x5zA8 ASP 55 HB3 0.03 -0.05 0.20 -0.04 2.70 2.84 1x5zA8 GLY 56 H -0.06 0.31 0.25 -0.55 8.43 8.38 1x5zA8 GLY 56 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 1x5zA8 GLY 56 HA3 -0.00 0.02 0.57 -0.51 4.01 4.08 1x5zA8 GLU 57 H 0.01 0.04 0.18 -0.55 8.60 8.28 1x5zA8 GLU 57 HA -0.40 0.26 0.87 -0.75 4.29 4.26 1x5zA8 GLU 57 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.02 1x5zA8 GLU 57 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 1x5zA8 GLU 57 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1x5zA8 GLU 57 HG3 -0.11 0.04 -0.02 -0.04 2.34 2.21 1x5zA8 HIS 58 H 0.10 -0.03 0.12 -0.55 8.41 8.06 1x5zA8 HIS 58 HA -0.08 0.21 0.64 -0.75 4.63 4.65 1x5zA8 HIS 58 HB2 -0.04 -0.06 0.14 -0.04 3.26 3.26 1x5zA8 HIS 58 HB3 -0.04 0.03 0.21 -0.04 3.20 3.36 1x5zA8 HIS 58 HD2 -0.05 -0.08 -0.14 -0.04 6.97 6.66 1x5zA8 HIS 58 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.68 1x5zA8 GLY 59 H -0.07 0.04 -1.04 -0.55 8.43 6.81 1x5zA8 GLY 59 HA2 -0.02 0.11 0.54 -0.51 4.01 4.12 1x5zA8 GLY 59 HA3 -0.06 -0.02 0.12 -0.51 4.01 3.55 1x5zA8 GLU 60 H -0.07 0.06 0.14 -0.55 8.60 8.18 1x5zA8 GLU 60 HA -0.07 0.17 0.70 -0.75 4.29 4.33 1x5zA8 GLU 60 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.02 1x5zA8 GLU 60 HB3 -0.06 0.05 -0.05 -0.04 1.99 1.89 1x5zA8 GLU 60 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 1x5zA8 GLU 60 HG3 -0.04 -0.03 -0.07 -0.04 2.34 2.15 1x5zA8 GLU 61 H -0.08 0.14 0.06 -0.55 8.60 8.18 1x5zA8 GLU 61 HA -0.09 0.10 0.38 -0.75 4.29 3.92 1x5zA8 GLU 61 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.10 1x5zA8 GLU 61 HB3 -0.04 0.05 0.01 -0.04 1.99 1.97 1x5zA8 GLU 61 HG2 -0.06 0.03 -0.10 -0.04 2.34 2.17 1x5zA8 GLU 61 HG3 -0.08 0.01 -0.12 -0.04 2.34 2.11 1x5zA8 GLN 62 H -0.20 0.51 0.29 -0.55 8.47 8.53 1x5zA8 GLN 62 HA -0.05 0.09 0.57 -0.75 4.36 4.22 1x5zA8 GLN 62 HB2 -0.25 -0.01 0.06 -0.04 2.15 1.91 1x5zA8 GLN 62 HB3 -0.04 -0.07 0.13 -0.04 2.02 2.00 1x5zA8 GLN 62 HG2 -0.20 -0.09 -0.11 -0.04 2.40 1.97 1x5zA8 GLN 62 HG3 -0.64 0.34 0.23 -0.04 2.39 2.29 1x5zA8 GLN 62 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1x5zA8 GLN 62 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1x5zA8 ARG 63 H 0.06 0.19 0.13 -0.55 8.46 8.28 1x5zA8 ARG 63 HA 0.08 0.15 0.65 -0.75 4.34 4.47 1x5zA8 ARG 63 HB2 0.02 -0.03 0.00 -0.04 1.90 1.85 1x5zA8 ARG 63 HB3 0.01 0.01 -0.10 -0.04 1.80 1.68 1x5zA8 ARG 63 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 1x5zA8 ARG 63 HG3 0.01 0.17 -0.67 -0.04 1.67 1.14 1x5zA8 ARG 63 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.07 1x5zA8 ARG 63 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.03 1x5zA8 ILE 64 H 0.08 0.24 0.15 -0.55 8.25 8.17 1x5zA8 ILE 64 HA 0.05 0.17 0.95 -0.75 4.18 4.59 1x5zA8 ILE 64 HB -0.04 -0.04 0.03 -0.04 1.89 1.80 1x5zA8 ILE 64 HG12 0.16 0.03 -0.10 -0.04 1.49 1.54 1x5zA8 ILE 64 HG13 0.25 0.02 -0.08 -0.04 1.21 1.36 1x5zA8 ILE 64 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1x5zA8 ILE 64 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.70 1x5zA8 THR 65 H -0.00 0.15 0.13 -0.55 8.28 8.01 1x5zA8 THR 65 HA -0.03 0.16 0.66 -0.75 4.39 4.43 1x5zA8 THR 65 HB 0.00 -0.04 0.20 -0.04 4.32 4.45 1x5zA8 THR 65 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 1x5zA8 ILE 66 H -0.06 0.42 0.26 -0.55 8.25 8.32 1x5zA8 ILE 66 HA -0.19 0.13 0.77 -0.75 4.18 4.14 1x5zA8 ILE 66 HB 0.01 -0.08 -0.09 -0.04 1.89 1.69 1x5zA8 ILE 66 HG12 -0.43 -0.03 -0.30 -0.04 1.49 0.69 1x5zA8 ILE 66 HG13 -0.14 0.26 -0.10 -0.04 1.21 1.19 1x5zA8 ILE 66 HG23 -0.17 -0.02 -0.01 -0.04 0.93 0.69 1x5zA8 ILE 66 HD13 -0.19 -0.02 -0.29 -0.04 0.88 0.34 1x5zA8 GLU 67 H 0.12 0.08 0.16 -0.55 8.60 8.41 1x5zA8 GLU 67 HA 0.11 0.27 0.73 -0.75 4.29 4.64 1x5zA8 GLU 67 HB2 0.16 -0.06 0.07 -0.04 2.09 2.21 1x5zA8 GLU 67 HB3 0.11 0.10 0.04 -0.04 1.99 2.20 1x5zA8 GLU 67 HG2 0.09 0.00 0.03 -0.04 2.34 2.42 1x5zA8 GLU 67 HG3 0.08 0.07 -0.04 -0.04 2.34 2.41 1x5zA8 PRO 68 HA 0.49 -0.03 0.26 -0.51 4.44 4.64 1x5zA8 PRO 68 HB2 0.13 0.03 0.17 -0.04 2.28 2.57 1x5zA8 PRO 68 HB3 0.06 -0.06 -0.45 -0.04 2.02 1.52 1x5zA8 PRO 68 HG2 0.09 -0.08 0.17 -0.04 2.03 2.17 1x5zA8 PRO 68 HG3 0.05 0.18 0.20 -0.04 2.03 2.43 1x5zA8 PRO 68 HD2 0.10 -0.02 0.23 -0.04 3.68 3.94 1x5zA8 PRO 68 HD3 0.08 0.41 0.37 -0.04 3.65 4.47 1x5zA8 GLY 69 H 0.50 0.31 0.16 -0.55 8.43 8.85 1x5zA8 GLY 69 HA2 0.15 0.23 0.83 -0.51 4.01 4.71 1x5zA8 GLY 69 HA3 0.10 -0.09 0.34 -0.51 4.01 3.84 1x5zA8 THR 70 H -0.23 -0.01 0.23 -0.55 8.28 7.73 1x5zA8 THR 70 HA -0.53 0.24 0.94 -0.75 4.39 4.29 1x5zA8 THR 70 HB -0.41 0.11 0.14 -0.04 4.32 4.11 1x5zA8 THR 70 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.05 1x5zA8 SER 71 H -0.59 -0.03 0.28 -0.55 8.46 7.57 1x5zA8 SER 71 HA -1.50 0.24 0.93 -0.75 4.49 3.40 1x5zA8 SER 71 HB2 -0.32 0.20 0.26 -0.04 3.95 4.05 1x5zA8 SER 71 HB3 -0.47 -0.03 0.02 -0.04 3.93 3.41 1x5zA8 TYR 72 H -0.12 0.52 0.34 -0.55 8.29 8.48 1x5zA8 TYR 72 HA -0.04 0.09 0.67 -0.75 4.56 4.53 1x5zA8 TYR 72 HB2 0.25 0.10 -0.11 -0.04 3.06 3.26 1x5zA8 TYR 72 HB3 0.31 -0.01 -0.09 -0.04 2.98 3.14 1x5zA8 TYR 72 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.04 1x5zA8 TYR 72 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 1x5zA8 ARG 73 H -0.90 0.19 0.15 -0.55 8.46 7.35 1x5zA8 ARG 73 HA -0.30 0.23 1.10 -0.75 4.34 4.61 1x5zA8 ARG 73 HB2 -0.23 -0.00 -0.01 -0.04 1.90 1.61 1x5zA8 ARG 73 HB3 -0.35 -0.00 0.16 -0.04 1.80 1.56 1x5zA8 ARG 73 HG2 -0.23 -0.02 -0.38 -0.04 1.67 1.00 1x5zA8 ARG 73 HG3 -0.18 0.00 -0.15 -0.04 1.67 1.30 1x5zA8 ARG 73 HD2 -0.11 -0.02 -0.12 -0.04 3.22 2.93 1x5zA8 ARG 73 HD3 -0.14 0.01 -0.06 -0.04 3.22 2.99 1x5zA8 LEU 74 H -0.22 0.70 0.32 -0.55 8.37 8.62 1x5zA8 LEU 74 HA -0.07 0.13 0.85 -0.75 4.35 4.50 1x5zA8 LEU 74 HB2 0.15 -0.02 -0.03 -0.04 1.64 1.69 1x5zA8 LEU 74 HB3 -0.14 -0.01 0.14 -0.04 1.64 1.59 1x5zA8 LEU 74 HG -0.13 0.04 -0.34 -0.04 1.64 1.17 1x5zA8 LEU 74 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1x5zA8 LEU 74 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.55 1x5zA8 GLN 75 H -0.08 0.21 0.20 -0.55 8.47 8.25 1x5zA8 GLN 75 HA -0.09 0.17 1.03 -0.75 4.36 4.72 1x5zA8 GLN 75 HB2 -0.06 0.04 0.03 -0.04 2.15 2.12 1x5zA8 GLN 75 HB3 -0.05 -0.05 0.07 -0.04 2.02 1.94 1x5zA8 GLN 75 HG2 -0.10 -0.04 -0.27 -0.04 2.40 1.94 1x5zA8 GLN 75 HG3 -0.12 0.07 -0.18 -0.04 2.39 2.11 1x5zA8 GLN 75 HE21 -0.07 0.03 -0.04 -0.04 6.97 6.85 1x5zA8 GLN 75 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1x5zA8 GLY 76 H -0.05 0.16 0.19 -0.55 8.43 8.18 1x5zA8 GLY 76 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.82 1x5zA8 GLY 76 HA3 -0.03 0.11 0.72 -0.51 4.01 4.30 1x5zA8 LEU 77 H -0.05 0.17 0.28 -0.55 8.37 8.22 1x5zA8 LEU 77 HA -0.14 0.15 0.76 -0.75 4.35 4.37 1x5zA8 LEU 77 HB2 -0.12 -0.04 -0.24 -0.04 1.64 1.20 1x5zA8 LEU 77 HB3 -0.53 -0.01 0.00 -0.04 1.64 1.06 1x5zA8 LEU 77 HG -0.17 -0.07 -0.83 -0.04 1.64 0.54 1x5zA8 LEU 77 HD13 -0.11 -0.01 -0.32 -0.04 0.93 0.45 1x5zA8 LEU 77 HD23 -0.40 0.01 -0.16 -0.04 0.89 0.30 1x5zA8 LYS 78 H 0.11 0.11 0.10 -0.55 8.42 8.19 1x5zA8 LYS 78 HA 0.08 0.14 0.75 -0.75 4.32 4.53 1x5zA8 LYS 78 HB2 0.30 -0.06 0.08 -0.04 1.87 2.14 1x5zA8 LYS 78 HB3 0.13 0.14 -0.04 -0.04 1.79 1.98 1x5zA8 LYS 78 HG2 0.08 0.02 0.00 -0.04 1.46 1.53 1x5zA8 LYS 78 HG3 0.11 -0.05 -0.12 -0.04 1.46 1.36 1x5zA8 LYS 78 HD2 0.21 -0.03 -0.01 -0.04 1.69 1.82 1x5zA8 LYS 78 HD3 0.11 0.02 -0.02 -0.04 1.68 1.75 1x5zA8 LYS 78 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1x5zA8 LYS 78 HE3 0.07 0.01 -0.02 -0.04 2.99 3.00 1x5zA8 PRO 79 HA 0.06 0.21 0.53 -0.51 4.44 4.74 1x5zA8 PRO 79 HB2 0.03 0.00 -0.03 -0.04 2.28 2.25 1x5zA8 PRO 79 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 1x5zA8 PRO 79 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1x5zA8 PRO 79 HG3 0.03 -0.00 0.04 -0.04 2.03 2.06 1x5zA8 PRO 79 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 1x5zA8 PRO 79 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 1x5zA8 ASN 80 H 0.06 0.34 -0.11 -0.55 8.53 8.27 1x5zA8 ASN 80 HA 0.04 0.11 0.23 -0.75 4.76 4.38 1x5zA8 ASN 80 HB2 0.03 -0.10 -0.09 -0.04 2.88 2.67 1x5zA8 ASN 80 HB3 0.03 0.14 0.03 -0.04 2.79 2.94 1x5zA8 ASN 80 HD21 0.01 0.03 0.09 -0.04 7.03 7.12 1x5zA8 ASN 80 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1x5zA8 SER 81 H 0.11 0.13 -0.05 -0.55 8.46 8.10 1x5zA8 SER 81 HA -0.02 0.08 0.75 -0.75 4.49 4.56 1x5zA8 SER 81 HB2 0.28 0.19 -0.16 -0.04 3.95 4.22 1x5zA8 SER 81 HB3 -0.17 -0.02 -0.06 -0.04 3.93 3.65 1x5zA8 LEU 82 H -0.13 0.12 0.13 -0.55 8.37 7.94 1x5zA8 LEU 82 HA -0.04 0.16 0.60 -0.75 4.35 4.31 1x5zA8 LEU 82 HB2 -0.08 0.01 0.06 -0.04 1.64 1.58 1x5zA8 LEU 82 HB3 -0.11 -0.05 0.10 -0.04 1.64 1.54 1x5zA8 LEU 82 HG -0.30 0.00 -0.17 -0.04 1.64 1.13 1x5zA8 LEU 82 HD13 -0.13 -0.00 -0.16 -0.04 0.93 0.60 1x5zA8 LEU 82 HD23 -0.16 -0.00 -0.08 -0.04 0.89 0.60 1x5zA8 TYR 83 H -0.03 0.28 0.19 -0.55 8.29 8.19 1x5zA8 TYR 83 HA -0.05 0.12 0.92 -0.75 4.56 4.79 1x5zA8 TYR 83 HB2 0.10 0.03 0.09 -0.04 3.06 3.25 1x5zA8 TYR 83 HB3 -0.19 0.07 -0.01 -0.04 2.98 2.81 1x5zA8 TYR 83 HD2 0.15 0.08 -0.17 -0.04 7.15 7.16 1x5zA8 TYR 83 HE2 0.11 0.06 -0.04 -0.04 6.85 6.95 1x5zA8 TYR 84 H 0.14 0.30 0.22 -0.55 8.29 8.40 1x5zA8 TYR 84 HA -0.22 0.03 0.48 -0.75 4.56 4.09 1x5zA8 TYR 84 HB2 -0.10 -0.01 0.11 -0.04 3.06 3.02 1x5zA8 TYR 84 HB3 -0.05 0.05 0.03 -0.04 2.98 2.97 1x5zA8 TYR 84 HD2 -0.06 0.01 -0.01 -0.04 7.15 7.05 1x5zA8 TYR 84 HE2 -0.03 -0.11 -0.18 -0.04 6.85 6.49 1x5zA8 PHE 85 H 0.18 0.45 0.32 -0.55 8.34 8.73 1x5zA8 PHE 85 HA 0.26 0.13 0.54 -0.75 4.62 4.80 1x5zA8 PHE 85 HB2 0.18 0.02 -0.09 -0.04 3.15 3.22 1x5zA8 PHE 85 HB3 0.28 -0.09 -0.10 -0.04 3.06 3.11 1x5zA8 PHE 85 HD2 0.14 -0.09 -0.13 -0.04 7.28 7.16 1x5zA8 PHE 85 HE2 0.05 -0.11 -0.07 -0.04 7.38 7.21 1x5zA8 PHE 85 HZ 0.07 -0.07 -0.11 -0.04 7.32 7.18 1x5zA8 ARG 86 H 0.35 0.15 0.01 -0.55 8.46 8.42 1x5zA8 ARG 86 HA 0.28 0.17 0.76 -0.75 4.34 4.79 1x5zA8 ARG 86 HB2 0.11 -0.00 0.07 -0.04 1.90 2.03 1x5zA8 ARG 86 HB3 0.04 0.04 -0.05 -0.04 1.80 1.78 1x5zA8 ARG 86 HG2 0.19 0.21 0.07 -0.04 1.67 2.09 1x5zA8 ARG 86 HG3 0.17 -0.07 -0.32 -0.04 1.67 1.41 1x5zA8 ARG 86 HD2 0.05 0.13 -0.10 -0.04 3.22 3.26 1x5zA8 ARG 86 HD3 0.08 -0.10 -0.09 -0.04 3.22 3.07 1x5zA8 LEU 87 H -0.54 0.16 0.14 -0.55 8.37 7.58 1x5zA8 LEU 87 HA -0.30 0.37 0.89 -0.75 4.35 4.56 1x5zA8 LEU 87 HB2 -1.57 0.00 0.03 -0.04 1.64 0.06 1x5zA8 LEU 87 HB3 -0.95 -0.04 0.04 -0.04 1.64 0.66 1x5zA8 LEU 87 HG -0.70 -0.10 -0.03 -0.04 1.64 0.77 1x5zA8 LEU 87 HD13 -0.70 0.04 -0.16 -0.04 0.93 0.06 1x5zA8 LEU 87 HD23 -1.19 0.01 -0.12 -0.04 0.89 -0.45 1x5zA8 ALA 88 H -0.24 0.14 0.20 -0.55 8.40 7.95 1x5zA8 ALA 88 HA -0.16 0.19 0.73 -0.75 4.34 4.34 1x5zA8 ALA 88 HB3 -0.10 0.01 -0.20 -0.04 1.41 1.08 1x5zA8 ALA 89 H -0.16 0.16 0.11 -0.55 8.40 7.96 1x5zA8 ALA 89 HA -0.57 -0.01 0.43 -0.75 4.34 3.42 1x5zA8 ALA 89 HB3 -0.26 0.02 -0.00 -0.04 1.41 1.13 1x5zA8 ARG 90 H -0.38 0.55 0.47 -0.55 8.46 8.55 1x5zA8 ARG 90 HA -0.12 0.06 1.02 -0.75 4.34 4.55 1x5zA8 ARG 90 HB2 -0.12 -0.04 -0.15 -0.04 1.90 1.55 1x5zA8 ARG 90 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.64 1x5zA8 ARG 90 HG2 -0.07 0.07 -0.13 -0.04 1.67 1.50 1x5zA8 ARG 90 HG3 -0.07 -0.03 -0.07 -0.04 1.67 1.45 1x5zA8 ARG 90 HD2 -0.05 -0.03 -0.17 -0.04 3.22 2.93 1x5zA8 ARG 90 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.98 1x5zA8 SER 91 H -0.09 0.40 0.28 -0.55 8.46 8.50 1x5zA8 SER 91 HA -0.09 0.10 0.96 -0.75 4.49 4.72 1x5zA8 SER 91 HB2 -0.06 0.02 0.16 -0.04 3.95 4.03 1x5zA8 SER 91 HB3 -0.08 0.01 0.09 -0.04 3.93 3.91 1x5zA8 PRO 92 HA -0.03 0.11 0.38 -0.51 4.44 4.39 1x5zA8 PRO 92 HB2 -0.02 0.04 0.09 -0.04 2.28 2.35 1x5zA8 PRO 92 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1x5zA8 PRO 92 HG2 -0.03 0.05 -0.01 -0.04 2.03 2.00 1x5zA8 PRO 92 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1x5zA8 PRO 92 HD2 -0.05 0.13 0.22 -0.04 3.68 3.95 1x5zA8 PRO 92 HD3 -0.05 0.09 0.23 -0.04 3.65 3.88 1x5zA8 GLN 93 H -0.04 -0.02 -0.74 -0.55 8.47 7.13 1x5zA8 GLN 93 HA -0.02 0.19 0.90 -0.75 4.36 4.67 1x5zA8 GLN 93 HB2 -0.03 0.05 0.05 -0.04 2.15 2.18 1x5zA8 GLN 93 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.02 1x5zA8 GLN 93 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.31 1x5zA8 GLN 93 HG3 -0.02 0.05 -0.03 -0.04 2.39 2.36 1x5zA8 GLN 93 HE21 -0.01 0.04 -0.10 -0.04 6.97 6.85 1x5zA8 GLN 93 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 1x5zA8 GLY 94 H -0.04 0.20 -0.04 -0.55 8.43 8.01 1x5zA8 GLY 94 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 1x5zA8 GLY 94 HA3 -0.03 0.14 0.54 -0.51 4.01 4.15 1x5zA8 LEU 95 H -0.04 0.10 0.17 -0.55 8.37 8.05 1x5zA8 LEU 95 HA -0.06 0.06 0.72 -0.75 4.35 4.31 1x5zA8 LEU 95 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1x5zA8 LEU 95 HB3 -0.04 0.01 0.09 -0.04 1.64 1.65 1x5zA8 LEU 95 HG -0.06 0.14 -0.10 -0.04 1.64 1.59 1x5zA8 LEU 95 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1x5zA8 LEU 95 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1x5zA8 GLY 96 H -0.08 0.26 0.14 -0.55 8.43 8.21 1x5zA8 GLY 96 HA2 -0.05 0.15 0.76 -0.51 4.01 4.36 1x5zA8 GLY 96 HA3 -0.07 0.05 0.39 -0.51 4.01 3.87 1x5zA8 ALA 97 H -0.06 0.13 0.18 -0.55 8.40 8.11 1x5zA8 ALA 97 HA -0.04 0.21 0.88 -0.75 4.34 4.65 1x5zA8 ALA 97 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 1x5zA8 SER 98 H -0.04 0.15 0.17 -0.55 8.46 8.20 1x5zA8 SER 98 HA -0.10 0.33 1.13 -0.75 4.49 5.09 1x5zA8 SER 98 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 1x5zA8 SER 98 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.86 1x5zA8 THR 99 H -0.17 0.58 0.34 -0.55 8.28 8.48 1x5zA8 THR 99 HA -0.01 -0.01 0.36 -0.75 4.39 3.98 1x5zA8 THR 99 HB 0.13 -0.07 0.19 -0.04 4.32 4.52 1x5zA8 THR 99 HG23 -0.13 -0.00 0.03 -0.04 1.22 1.08 1x5zA8 ALA 100 H 0.13 0.02 0.17 -0.55 8.40 8.18 1x5zA8 ALA 100 HA 0.09 0.07 0.41 -0.75 4.34 4.16 1x5zA8 ALA 100 HB3 0.12 0.01 0.08 -0.04 1.41 1.58 1x5zA8 GLU 101 H 0.11 0.07 0.15 -0.55 8.60 8.39 1x5zA8 GLU 101 HA 0.20 0.26 0.75 -0.75 4.29 4.75 1x5zA8 GLU 101 HB2 0.11 0.04 0.09 -0.04 2.09 2.29 1x5zA8 GLU 101 HB3 0.12 -0.06 0.22 -0.04 1.99 2.23 1x5zA8 GLU 101 HG2 0.32 0.07 -0.08 -0.04 2.34 2.61 1x5zA8 GLU 101 HG3 0.17 -0.01 -0.02 -0.04 2.34 2.44 1x5zA8 ILE 102 H 0.26 0.54 0.30 -0.55 8.25 8.80 1x5zA8 ILE 102 HA 0.05 0.13 0.95 -0.75 4.18 4.55 1x5zA8 ILE 102 HB -0.02 -0.00 0.02 -0.04 1.89 1.85 1x5zA8 ILE 102 HG12 0.17 0.10 -0.05 -0.04 1.49 1.66 1x5zA8 ILE 102 HG13 0.11 -0.02 -0.23 -0.04 1.21 1.03 1x5zA8 ILE 102 HG23 0.06 -0.02 -0.28 -0.04 0.93 0.66 1x5zA8 ILE 102 HD13 -0.70 0.01 -0.41 -0.04 0.88 -0.26 1x5zA8 SER 103 H -0.04 0.18 0.18 -0.55 8.46 8.24 1x5zA8 SER 103 HA -0.03 0.30 0.90 -0.75 4.49 4.91 1x5zA8 SER 103 HB2 -0.31 -0.02 -0.11 -0.04 3.95 3.48 1x5zA8 SER 103 HB3 -0.47 -0.04 -0.20 -0.04 3.93 3.18 1x5zA8 ALA 104 H 0.11 0.41 0.17 -0.55 8.40 8.54 1x5zA8 ALA 104 HA 0.05 0.14 0.78 -0.75 4.34 4.56 1x5zA8 ALA 104 HB3 0.18 0.02 -0.23 -0.04 1.41 1.34 1x5zA8 ARG 105 H 0.04 0.18 0.11 -0.55 8.46 8.24 1x5zA8 ARG 105 HA 0.07 0.19 0.80 -0.75 4.34 4.66 1x5zA8 ARG 105 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.80 1x5zA8 ARG 105 HB3 0.02 -0.00 0.12 -0.04 1.80 1.90 1x5zA8 ARG 105 HG2 0.03 0.24 -0.20 -0.04 1.67 1.70 1x5zA8 ARG 105 HG3 0.02 -0.06 -0.16 -0.04 1.67 1.43 1x5zA8 ARG 105 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1x5zA8 ARG 105 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1x5zA8 THR 106 H 0.13 0.34 0.22 -0.55 8.28 8.42 1x5zA8 THR 106 HA 0.06 0.10 0.46 -0.75 4.39 4.26 1x5zA8 THR 106 HB 0.06 0.07 0.23 -0.04 4.32 4.64 1x5zA8 THR 106 HG23 0.09 0.03 -0.16 -0.04 1.22 1.15 1x5zA8 MET 107 H 0.03 0.27 0.13 -0.55 8.47 8.35 1x5zA8 MET 107 HA 0.02 0.15 0.46 -0.75 4.52 4.39 1x5zA8 MET 107 HB2 0.01 -0.15 0.03 -0.04 2.15 2.00 1x5zA8 MET 107 HB3 0.01 -0.04 0.08 -0.04 2.03 2.04 1x5zA8 MET 107 HG2 0.01 0.11 -0.13 -0.04 2.63 2.58 1x5zA8 MET 107 HG3 -0.00 -0.04 -0.16 -0.04 2.56 2.31 1x5zA8 MET 107 HE3 -0.01 0.04 -0.01 -0.04 2.10 2.08 1x5zA8 GLN 108 H 0.01 0.19 0.15 -0.55 8.47 8.28 1x5zA8 GLN 108 HA 0.02 0.18 0.56 -0.75 4.36 4.36 1x5zA8 GLN 108 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 1x5zA8 GLN 108 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1x5zA8 GLN 108 HG2 0.01 0.00 0.10 -0.04 2.40 2.47 1x5zA8 GLN 108 HG3 0.01 -0.09 -0.05 -0.04 2.39 2.22 1x5zA8 GLN 108 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1x5zA8 GLN 108 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1x5zA8 SER 109 H 0.02 0.21 -0.84 -0.55 8.46 7.30 1x5zA8 SER 109 HA 0.01 -0.02 0.22 -0.75 4.49 3.94 1x5zA8 SER 109 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 1x5zA8 SER 109 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 1x5zA8 SER 110 H 0.01 -0.08 -0.44 -0.55 8.46 7.40 1x5zA8 SER 110 HA 0.00 0.12 0.32 -0.75 4.49 4.18 1x5zA8 SER 110 HB2 0.00 -0.07 0.05 -0.04 3.95 3.89 1x5zA8 SER 110 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1x5zA8 GLY 111 H 0.00 0.11 -0.18 -0.55 8.43 7.81 1x5zA8 GLY 111 HA2 0.00 0.16 0.30 -0.51 4.01 3.96 1x5zA8 GLY 111 HA3 -0.00 0.05 0.39 -0.51 4.01 3.94 1x5zA8 PRO 112 HA -0.01 0.10 0.37 -0.51 4.44 4.40 1x5zA8 PRO 112 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1x5zA8 PRO 112 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1x5zA8 PRO 112 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 1x5zA8 PRO 112 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1x5zA8 PRO 112 HD2 -0.00 0.14 0.20 -0.04 3.68 3.97 1x5zA8 PRO 112 HD3 -0.00 0.17 0.15 -0.04 3.65 3.94 1x5zA8 SER 113 H -0.00 0.02 -0.92 -0.55 8.46 7.02 1x5zA8 SER 113 HA -0.01 0.04 0.46 -0.75 4.49 4.23 1x5zA8 SER 113 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.90 1x5zA8 SER 113 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 1x5zA8 SER 114 H -0.01 0.19 0.23 -0.55 8.46 8.32 1x5zA8 SER 114 HA -0.01 0.01 0.32 -0.75 4.49 4.05 1x5zA8 SER 114 HB2 -0.01 0.10 -0.13 -0.04 3.95 3.87 1x5zA8 SER 114 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 1x5zA8 GLY 115 H -0.01 0.15 -0.68 -0.55 8.43 7.34 1x5zA8 GLY 115 HA2 -0.01 0.29 0.75 -0.51 4.01 4.53 1x5zA8 GLY 115 HA3 -0.01 0.07 0.07 -0.51 4.01 3.64