============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 6 0.900 -10.760 17.641 -37.462 -99.200 -91.000 PHE 8 1.000 -16.279 15.153 -35.659 -99.200 -91.000 TYR 22 0.840 -30.065 18.901 -41.298 -99.200 -91.000 TYR 28 0.840 -10.722 27.529 -38.323 -99.200 -91.000 HIS 31 0.900 -13.193 29.745 -33.161 -99.200 -91.000 PHE 39 1.000 -35.962 18.412 -43.886 -99.200 -91.000 TYR 73 0.840 -28.587 5.815 -49.362 -99.200 -91.000 TRP 81 1.040 -24.759 3.048 -53.767 -99.200 -91.000 TRP6 81 1.020 -24.167 0.909 -54.427 -99.200 -91.000 HIS 83 0.900 -16.900 7.112 -61.110 -99.200 -91.000 TRP 85 1.040 -26.647 5.472 -59.169 -99.200 -91.000 TRP6 85 1.020 -26.992 5.946 -56.882 -99.200 -91.000 TRP 90 1.040 -26.507 12.615 -62.216 -99.200 -91.000 TRP6 90 1.020 -25.780 11.925 -60.049 -99.200 -91.000 TRP 104 1.040 -27.542 9.390 -53.797 -99.200 -91.000 TRP6 104 1.020 -25.695 9.013 -52.366 -99.200 -91.000 HIS 114 0.900 -15.848 23.014 -49.480 -99.200 -91.000 TRP 118 1.040 -15.775 11.665 -47.983 -99.200 -91.000 TRP6 118 1.020 -18.011 12.352 -47.561 -99.200 -91.000 TRP 120 1.040 -16.412 6.149 -44.987 -99.200 -91.000 TRP6 120 1.020 -18.112 7.734 -45.545 -99.200 -91.000 HIS 124 0.900 -25.451 6.817 -32.176 -99.200 -91.000 HIS 127 0.900 -16.452 6.805 -33.098 -99.200 -91.000 HIS 134 0.900 -28.717 8.894 -32.498 -99.200 -91.000 TYR 152 0.840 -40.398 10.395 -48.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zqbD1 GLU 3 HA 0.01 -0.10 0.20 -0.75 4.29 3.64 2zqbD1 GLU 3 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 2zqbD1 GLU 3 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2zqbD1 GLU 3 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 2zqbD1 GLU 3 HG3 0.01 0.02 0.22 -0.04 2.34 2.54 2zqbD1 LEU 4 H 0.01 0.07 0.06 -0.55 8.37 7.97 2zqbD1 LEU 4 HA 0.00 0.21 0.53 -0.75 4.35 4.34 2zqbD1 LEU 4 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 2zqbD1 LEU 4 HB3 -0.00 -0.03 -0.11 -0.04 1.64 1.46 2zqbD1 LEU 4 HG 0.01 0.14 -0.25 -0.04 1.64 1.51 2zqbD1 LEU 4 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 2zqbD1 LEU 4 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2zqbD1 LYS 5 H -0.02 0.23 0.23 -0.55 8.42 8.31 2zqbD1 LYS 5 HA 0.08 0.02 0.52 -0.75 4.32 4.18 2zqbD1 LYS 5 HB2 -0.12 0.06 0.17 -0.04 1.87 1.93 2zqbD1 LYS 5 HB3 -0.23 0.02 -0.10 -0.04 1.79 1.44 2zqbD1 LYS 5 HG2 -0.30 -0.03 0.03 -0.04 1.46 1.12 2zqbD1 LYS 5 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2zqbD1 LYS 5 HD2 -0.12 0.04 0.04 -0.04 1.69 1.61 2zqbD1 LYS 5 HD3 -0.27 0.01 0.01 -0.04 1.68 1.40 2zqbD1 LYS 5 HE2 -0.25 -0.02 -0.00 -0.04 2.99 2.67 2zqbD1 LYS 5 HE3 -0.20 0.00 -0.00 -0.04 2.99 2.75 2zqbD1 LEU 6 H 0.18 0.09 0.21 -0.55 8.37 8.30 2zqbD1 LEU 6 HA -0.05 0.26 0.86 -0.75 4.35 4.67 2zqbD1 LEU 6 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 2zqbD1 LEU 6 HB3 0.06 -0.09 0.23 -0.04 1.64 1.80 2zqbD1 LEU 6 HG -0.15 0.07 -0.33 -0.04 1.64 1.19 2zqbD1 LEU 6 HD13 -0.18 0.03 -0.11 -0.04 0.93 0.63 2zqbD1 LEU 6 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2zqbD1 ILE 7 H -0.14 0.99 0.51 -0.55 8.25 9.05 2zqbD1 ILE 7 HA 0.07 0.25 1.09 -0.75 4.18 4.83 2zqbD1 ILE 7 HB -0.14 0.02 0.01 -0.04 1.89 1.74 2zqbD1 ILE 7 HG12 -0.01 -0.00 -0.13 -0.04 1.49 1.30 2zqbD1 ILE 7 HG13 -0.07 -0.10 -0.62 -0.04 1.21 0.37 2zqbD1 ILE 7 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2zqbD1 ILE 7 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.52 2zqbD1 HIS 8 H 0.14 0.65 0.39 -0.55 8.41 9.05 2zqbD1 HIS 8 HA -0.25 0.27 1.09 -0.75 4.63 4.99 2zqbD1 HIS 8 HB2 0.09 -0.07 0.29 -0.04 3.26 3.53 2zqbD1 HIS 8 HB3 -0.27 -0.03 0.05 -0.04 3.20 2.91 2zqbD1 HIS 8 HD2 0.03 0.06 -0.03 -0.04 6.97 6.99 2zqbD1 HIS 8 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 2zqbD1 ILE 9 H -0.38 0.65 0.41 -0.55 8.25 8.38 2zqbD1 ILE 9 HA -0.04 0.39 1.11 -0.75 4.18 4.88 2zqbD1 ILE 9 HB -0.28 -0.04 0.02 -0.04 1.89 1.55 2zqbD1 ILE 9 HG12 -0.09 0.02 -0.14 -0.04 1.49 1.24 2zqbD1 ILE 9 HG13 -0.18 -0.07 -0.33 -0.04 1.21 0.60 2zqbD1 ILE 9 HG23 -0.09 -0.00 -0.20 -0.04 0.93 0.60 2zqbD1 ILE 9 HD13 -0.21 0.00 -0.21 -0.04 0.88 0.43 2zqbD1 PHE 10 H 0.09 0.47 0.36 -0.55 8.34 8.71 2zqbD1 PHE 10 HA -0.01 0.24 0.72 -0.75 4.62 4.82 2zqbD1 PHE 10 HB2 0.03 -0.01 0.13 -0.04 3.15 3.25 2zqbD1 PHE 10 HB3 0.03 -0.07 -0.11 -0.04 3.06 2.87 2zqbD1 PHE 10 HD2 0.02 0.08 -0.12 -0.04 7.28 7.21 2zqbD1 PHE 10 HE2 0.02 0.02 -0.10 -0.04 7.38 7.28 2zqbD1 PHE 10 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 2zqbD1 THR 11 H 0.16 0.41 0.41 -0.55 8.28 8.71 2zqbD1 THR 11 HA 0.14 0.33 1.09 -0.75 4.39 5.20 2zqbD1 THR 11 HB 0.13 0.01 0.06 -0.04 4.32 4.47 2zqbD1 THR 11 HG23 0.05 -0.00 -0.28 -0.04 1.22 0.94 2zqbD1 ASP 12 H 0.15 0.72 0.43 -0.55 8.40 9.16 2zqbD1 ASP 12 HA 0.17 0.02 0.50 -0.75 4.63 4.57 2zqbD1 ASP 12 HB2 0.16 0.01 -0.21 -0.04 2.71 2.63 2zqbD1 ASP 12 HB3 0.14 0.07 -0.36 -0.04 2.70 2.51 2zqbD1 GLY 13 H 0.16 0.35 0.27 -0.55 8.43 8.66 2zqbD1 GLY 13 HA2 0.13 0.31 1.01 -0.51 4.01 4.95 2zqbD1 GLY 13 HA3 0.12 -0.09 -0.00 -0.51 4.01 3.53 2zqbD1 SER 14 H 0.06 0.71 0.42 -0.55 8.46 9.10 2zqbD1 SER 14 HA 0.07 0.06 0.65 -0.75 4.49 4.52 2zqbD1 SER 14 HB2 -0.05 -0.02 -0.22 -0.04 3.95 3.62 2zqbD1 SER 14 HB3 -0.03 0.02 -0.14 -0.04 3.93 3.74 2zqbD1 CYS 15 H 0.03 0.22 0.04 -0.55 8.50 8.25 2zqbD1 CYS 15 HA 0.00 0.18 0.84 -0.75 4.58 4.85 2zqbD1 CYS 15 HB2 0.01 -0.15 -0.61 -0.04 2.97 2.19 2zqbD1 CYS 15 HB3 0.01 -0.03 -0.04 -0.04 2.97 2.87 2zqbD1 LEU 16 H -0.00 0.38 0.15 -0.55 8.37 8.35 2zqbD1 LEU 16 HA 0.01 -0.10 0.43 -0.75 4.35 3.94 2zqbD1 LEU 16 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 2zqbD1 LEU 16 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 2zqbD1 LEU 16 HG -0.01 0.15 0.04 -0.04 1.64 1.78 2zqbD1 LEU 16 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.75 2zqbD1 LEU 16 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 2zqbD1 GLY 17 H 0.02 -0.04 0.21 -0.55 8.43 8.07 2zqbD1 GLY 17 HA2 0.02 -0.06 0.35 -0.51 4.01 3.80 2zqbD1 GLY 17 HA3 0.02 0.07 0.59 -0.51 4.01 4.17 2zqbD1 ASN 18 H 0.02 0.16 -0.01 -0.55 8.53 8.16 2zqbD1 ASN 18 HA 0.02 0.02 0.48 -0.75 4.76 4.52 2zqbD1 ASN 18 HB2 0.03 0.14 -0.11 -0.04 2.88 2.89 2zqbD1 ASN 18 HB3 0.03 -0.02 0.09 -0.04 2.79 2.84 2zqbD1 ASN 18 HD21 0.01 -0.16 0.05 -0.04 7.03 6.89 2zqbD1 ASN 18 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 2zqbD1 PRO 19 HA 0.02 0.06 0.43 -0.51 4.44 4.45 2zqbD1 PRO 19 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 2zqbD1 PRO 19 HB3 0.16 -0.07 0.07 -0.04 2.02 2.14 2zqbD1 PRO 19 HG2 0.05 0.06 -0.03 -0.04 2.03 2.07 2zqbD1 PRO 19 HG3 0.09 0.02 0.06 -0.04 2.03 2.16 2zqbD1 PRO 19 HD2 0.04 0.14 0.39 -0.04 3.68 4.20 2zqbD1 PRO 19 HD3 0.06 0.03 0.26 -0.04 3.65 3.96 2zqbD1 GLY 20 H -0.05 0.28 0.30 -0.55 8.43 8.41 2zqbD1 GLY 20 HA2 -0.01 0.00 0.41 -0.51 4.01 3.90 2zqbD1 GLY 20 HA3 -0.01 0.51 0.40 -0.51 4.01 4.41 2zqbD1 PRO 21 HA -0.01 0.16 0.41 -0.51 4.44 4.49 2zqbD1 PRO 21 HB2 -0.01 0.06 0.09 -0.04 2.28 2.38 2zqbD1 PRO 21 HB3 -0.01 0.09 0.25 -0.04 2.02 2.31 2zqbD1 PRO 21 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.10 2zqbD1 PRO 21 HG3 -0.01 0.05 0.20 -0.04 2.03 2.23 2zqbD1 PRO 21 HD2 -0.01 0.11 0.28 -0.04 3.68 4.02 2zqbD1 PRO 21 HD3 -0.01 0.06 0.29 -0.04 3.65 3.95 2zqbD1 GLY 22 H 0.04 0.52 0.33 -0.55 8.43 8.77 2zqbD1 GLY 22 HA2 0.01 0.09 0.98 -0.51 4.01 4.57 2zqbD1 GLY 22 HA3 0.03 -0.09 0.28 -0.51 4.01 3.71 2zqbD1 GLY 23 H 0.03 0.69 0.44 -0.55 8.43 9.04 2zqbD1 GLY 23 HA2 0.08 0.16 0.50 -0.51 4.01 4.24 2zqbD1 GLY 23 HA3 -0.05 0.12 0.61 -0.51 4.01 4.18 2zqbD1 TYR 24 H -0.34 0.52 0.44 -0.55 8.29 8.37 2zqbD1 TYR 24 HA 0.05 0.21 1.11 -0.75 4.56 5.18 2zqbD1 TYR 24 HB2 0.06 0.04 0.19 -0.04 3.06 3.31 2zqbD1 TYR 24 HB3 0.07 -0.04 0.00 -0.04 2.98 2.97 2zqbD1 TYR 24 HD2 0.13 0.01 -0.34 -0.04 7.15 6.91 2zqbD1 TYR 24 HE2 0.19 0.02 -0.28 -0.04 6.85 6.74 2zqbD1 GLY 25 H 0.24 0.54 0.38 -0.55 8.43 9.05 2zqbD1 GLY 25 HA2 0.08 0.31 0.94 -0.51 4.01 4.82 2zqbD1 GLY 25 HA3 0.07 0.14 0.31 -0.51 4.01 4.01 2zqbD1 ILE 26 H 0.11 0.56 0.39 -0.55 8.25 8.76 2zqbD1 ILE 26 HA 0.13 0.29 1.04 -0.75 4.18 4.89 2zqbD1 ILE 26 HB 0.13 -0.08 0.06 -0.04 1.89 1.95 2zqbD1 ILE 26 HG12 0.13 0.05 -0.25 -0.04 1.49 1.38 2zqbD1 ILE 26 HG13 0.32 -0.10 -0.41 -0.04 1.21 0.98 2zqbD1 ILE 26 HG23 0.06 0.02 -0.19 -0.04 0.93 0.78 2zqbD1 ILE 26 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 2zqbD1 VAL 27 H 0.16 0.46 0.33 -0.55 8.24 8.64 2zqbD1 VAL 27 HA 0.10 0.34 0.85 -0.75 4.13 4.67 2zqbD1 VAL 27 HB 0.17 -0.10 0.11 -0.04 2.12 2.26 2zqbD1 VAL 27 HG13 0.06 0.00 -0.09 -0.04 0.97 0.91 2zqbD1 VAL 27 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 2zqbD1 MET 28 H 0.10 0.65 0.28 -0.55 8.47 8.95 2zqbD1 MET 28 HA 0.09 0.25 0.93 -0.75 4.52 5.04 2zqbD1 MET 28 HB2 0.05 -0.04 0.05 -0.04 2.15 2.17 2zqbD1 MET 28 HB3 0.04 0.03 -0.09 -0.04 2.03 1.97 2zqbD1 MET 28 HG2 -0.02 0.02 -0.10 -0.04 2.63 2.49 2zqbD1 MET 28 HG3 0.03 -0.10 -0.27 -0.04 2.56 2.18 2zqbD1 MET 28 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.88 2zqbD1 LYS 29 H 0.19 0.77 0.36 -0.55 8.42 9.18 2zqbD1 LYS 29 HA 0.15 0.34 1.10 -0.75 4.32 5.15 2zqbD1 LYS 29 HB2 0.25 -0.08 0.22 -0.04 1.87 2.22 2zqbD1 LYS 29 HB3 0.13 0.09 0.05 -0.04 1.79 2.01 2zqbD1 LYS 29 HG2 0.09 0.07 0.03 -0.04 1.46 1.62 2zqbD1 LYS 29 HG3 0.22 -0.07 -0.11 -0.04 1.46 1.46 2zqbD1 LYS 29 HD2 0.15 -0.06 -0.02 -0.04 1.69 1.72 2zqbD1 LYS 29 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 2zqbD1 LYS 29 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 2zqbD1 LYS 29 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.77 2zqbD1 TYR 30 H 0.23 0.45 0.11 -0.55 8.29 8.53 2zqbD1 TYR 30 HA 0.10 0.15 0.69 -0.75 4.56 4.74 2zqbD1 TYR 30 HB2 0.04 0.07 -0.00 -0.04 3.06 3.13 2zqbD1 TYR 30 HB3 0.09 -0.03 0.10 -0.04 2.98 3.10 2zqbD1 TYR 30 HD2 0.07 0.15 0.06 -0.04 7.15 7.39 2zqbD1 TYR 30 HE2 0.05 -0.05 0.01 -0.04 6.85 6.82 2zqbD1 LYS 31 H -0.12 0.21 0.14 -0.55 8.42 8.10 2zqbD1 LYS 31 HA -0.13 0.06 0.32 -0.75 4.32 3.81 2zqbD1 LYS 31 HB2 -0.31 -0.13 0.47 -0.04 1.87 1.85 2zqbD1 LYS 31 HB3 -0.21 0.03 0.20 -0.04 1.79 1.77 2zqbD1 LYS 31 HG2 -0.38 0.02 0.07 -0.04 1.46 1.13 2zqbD1 LYS 31 HG3 -1.33 0.01 -0.32 -0.04 1.46 -0.22 2zqbD1 LYS 31 HD2 -0.26 0.01 0.07 -0.04 1.69 1.46 2zqbD1 LYS 31 HD3 -0.18 -0.01 0.06 -0.04 1.68 1.51 2zqbD1 LYS 31 HE2 -0.42 0.02 -0.02 -0.04 2.99 2.53 2zqbD1 LYS 31 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2zqbD1 GLY 32 H -0.26 0.14 0.17 -0.55 8.43 7.94 2zqbD1 GLY 32 HA2 -0.12 0.09 0.51 -0.51 4.01 3.98 2zqbD1 GLY 32 HA3 -0.23 0.00 0.35 -0.51 4.01 3.62 2zqbD1 HIS 33 H -0.05 0.27 -0.49 -0.55 8.41 7.60 2zqbD1 HIS 33 HA 0.02 0.10 0.59 -0.75 4.63 4.59 2zqbD1 HIS 33 HB2 0.12 0.07 0.12 -0.04 3.26 3.53 2zqbD1 HIS 33 HB3 0.07 0.02 -0.02 -0.04 3.20 3.23 2zqbD1 HIS 33 HD2 0.03 0.02 -0.01 -0.04 6.97 6.96 2zqbD1 HIS 33 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 2zqbD1 THR 34 H 0.11 0.20 0.21 -0.55 8.28 8.25 2zqbD1 THR 34 HA 0.10 0.27 0.93 -0.75 4.39 4.93 2zqbD1 THR 34 HB 0.04 -0.03 0.09 -0.04 4.32 4.37 2zqbD1 THR 34 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2zqbD1 LYS 35 H 0.08 0.61 0.30 -0.55 8.42 8.86 2zqbD1 LYS 35 HA 0.04 0.16 0.33 -0.75 4.32 4.10 2zqbD1 LYS 35 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2zqbD1 LYS 35 HB3 0.03 0.07 0.21 -0.04 1.79 2.06 2zqbD1 LYS 35 HG2 0.05 -0.04 -0.21 -0.04 1.46 1.22 2zqbD1 LYS 35 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 2zqbD1 LYS 35 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 2zqbD1 LYS 35 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 2zqbD1 LYS 35 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 2zqbD1 LYS 35 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.91 2zqbD1 GLU 36 H 0.03 0.33 0.22 -0.55 8.60 8.63 2zqbD1 GLU 36 HA 0.05 0.37 0.87 -0.75 4.29 4.84 2zqbD1 GLU 36 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 2zqbD1 GLU 36 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2zqbD1 GLU 36 HG2 0.03 0.04 -0.11 -0.04 2.34 2.25 2zqbD1 GLU 36 HG3 0.03 -0.07 -0.30 -0.04 2.34 1.95 2zqbD1 MET 37 H 0.07 0.54 0.40 -0.55 8.47 8.94 2zqbD1 MET 37 HA 0.05 0.18 0.77 -0.75 4.52 4.76 2zqbD1 MET 37 HB2 0.12 -0.08 -0.00 -0.04 2.15 2.15 2zqbD1 MET 37 HB3 0.19 0.03 -0.04 -0.04 2.03 2.17 2zqbD1 MET 37 HG2 0.07 0.04 0.02 -0.04 2.63 2.71 2zqbD1 MET 37 HG3 0.05 0.12 -0.35 -0.04 2.56 2.34 2zqbD1 MET 37 HE3 0.04 0.05 -0.10 -0.04 2.10 2.04 2zqbD1 SER 38 H 0.00 0.30 0.20 -0.55 8.46 8.41 2zqbD1 SER 38 HA -0.20 0.05 0.03 -0.75 4.49 3.61 2zqbD1 SER 38 HB2 -0.25 0.12 0.28 -0.04 3.95 4.06 2zqbD1 SER 38 HB3 -0.08 0.01 0.34 -0.04 3.93 4.17 2zqbD1 GLY 39 H -1.01 0.46 0.33 -0.55 8.43 7.66 2zqbD1 GLY 39 HA2 -0.32 0.10 0.47 -0.51 4.01 3.75 2zqbD1 GLY 39 HA3 -0.49 0.04 0.39 -0.51 4.01 3.44 2zqbD1 GLY 40 H -0.38 0.19 0.19 -0.55 8.43 7.89 2zqbD1 GLY 40 HA2 -0.12 0.29 0.91 -0.51 4.01 4.57 2zqbD1 GLY 40 HA3 -0.20 0.14 0.22 -0.51 4.01 3.65 2zqbD1 PHE 41 H 0.06 0.79 0.32 -0.55 8.34 8.96 2zqbD1 PHE 41 HA -0.03 0.24 0.76 -0.75 4.62 4.84 2zqbD1 PHE 41 HB2 -0.04 -0.05 -0.11 -0.04 3.15 2.91 2zqbD1 PHE 41 HB3 -0.06 -0.09 -0.14 -0.04 3.06 2.73 2zqbD1 PHE 41 HD2 0.02 -0.04 -0.58 -0.04 7.28 6.64 2zqbD1 PHE 41 HE2 0.19 0.04 -0.21 -0.04 7.38 7.36 2zqbD1 PHE 41 HZ 0.12 0.02 -0.13 -0.04 7.32 7.29 2zqbD1 SER 42 H 0.08 0.43 0.13 -0.55 8.46 8.56 2zqbD1 SER 42 HA -0.01 0.18 0.20 -0.75 4.49 4.11 2zqbD1 SER 42 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.92 2zqbD1 SER 42 HB3 -0.01 0.17 0.02 -0.04 3.93 4.07 2zqbD1 LEU 43 H -0.01 0.04 -0.03 -0.55 8.37 7.82 2zqbD1 LEU 43 HA -0.09 0.20 0.49 -0.75 4.35 4.20 2zqbD1 LEU 43 HB2 -0.02 0.10 -0.19 -0.04 1.64 1.49 2zqbD1 LEU 43 HB3 -0.06 -0.07 0.07 -0.04 1.64 1.54 2zqbD1 LEU 43 HG -0.24 -0.03 -0.18 -0.04 1.64 1.15 2zqbD1 LEU 43 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 2zqbD1 LEU 43 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2zqbD1 THR 44 H -0.20 0.64 0.26 -0.55 8.28 8.43 2zqbD1 THR 44 HA -1.00 0.06 0.43 -0.75 4.39 3.13 2zqbD1 THR 44 HB -0.27 0.14 -0.09 -0.04 4.32 4.06 2zqbD1 THR 44 HG23 -0.06 0.03 -0.21 -0.04 1.22 0.94 2zqbD1 THR 45 H -0.10 0.12 0.16 -0.55 8.28 7.91 2zqbD1 THR 45 HA -0.01 0.33 0.91 -0.75 4.39 4.86 2zqbD1 THR 45 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 2zqbD1 THR 45 HG23 0.18 0.04 -0.13 -0.04 1.22 1.28 2zqbD1 ASN 46 H -0.00 0.29 0.13 -0.55 8.53 8.40 2zqbD1 ASN 46 HA 0.02 0.10 0.26 -0.75 4.76 4.38 2zqbD1 ASN 46 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 2zqbD1 ASN 46 HB3 0.02 0.00 -0.08 -0.04 2.79 2.69 2zqbD1 ASN 46 HD21 0.09 0.05 0.05 -0.04 7.03 7.18 2zqbD1 ASN 46 HD22 0.07 -0.05 -0.03 -0.04 7.74 7.68 2zqbD1 ASN 47 H -0.09 0.15 -0.09 -0.55 8.53 7.96 2zqbD1 ASN 47 HA -0.14 0.05 0.45 -0.75 4.76 4.36 2zqbD1 ASN 47 HB2 -0.26 -0.03 -0.01 -0.04 2.88 2.54 2zqbD1 ASN 47 HB3 -0.87 0.08 -0.14 -0.04 2.79 1.82 2zqbD1 ASN 47 HD21 -0.18 0.05 -0.00 -0.04 7.03 6.85 2zqbD1 ASN 47 HD22 -0.56 0.05 -0.03 -0.04 7.74 7.15 2zqbD1 ARG 48 H -0.08 0.11 -0.31 -0.55 8.46 7.63 2zqbD1 ARG 48 HA -0.09 0.09 0.46 -0.75 4.34 4.04 2zqbD1 ARG 48 HB2 -0.08 -0.02 0.14 -0.04 1.90 1.90 2zqbD1 ARG 48 HB3 -0.11 0.07 0.02 -0.04 1.80 1.74 2zqbD1 ARG 48 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 2zqbD1 ARG 48 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2zqbD1 ARG 48 HD2 0.13 -0.02 0.04 -0.04 3.22 3.33 2zqbD1 ARG 48 HD3 0.23 0.00 0.04 -0.04 3.22 3.45 2zqbD1 MET 49 H -0.03 0.53 -0.17 -0.55 8.47 8.26 2zqbD1 MET 49 HA 0.04 0.04 0.10 -0.75 4.52 3.96 2zqbD1 MET 49 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 2zqbD1 MET 49 HB3 0.11 0.15 0.10 -0.04 2.03 2.35 2zqbD1 MET 49 HG2 -0.01 -0.01 -0.09 -0.04 2.63 2.48 2zqbD1 MET 49 HG3 0.05 0.11 0.03 -0.04 2.56 2.71 2zqbD1 MET 49 HE3 -0.34 -0.01 -0.24 -0.04 2.10 1.47 2zqbD1 GLU 50 H 0.03 0.41 -0.24 -0.55 8.60 8.26 2zqbD1 GLU 50 HA 0.12 0.03 0.15 -0.75 4.29 3.83 2zqbD1 GLU 50 HB2 0.10 0.03 0.09 -0.04 2.09 2.26 2zqbD1 GLU 50 HB3 0.16 -0.10 -0.01 -0.04 1.99 2.01 2zqbD1 GLU 50 HG2 0.15 -0.05 0.03 -0.04 2.34 2.43 2zqbD1 GLU 50 HG3 0.10 0.09 -0.00 -0.04 2.34 2.49 2zqbD1 LEU 51 H -0.00 0.34 -0.53 -0.55 8.37 7.63 2zqbD1 LEU 51 HA 0.02 0.05 0.37 -0.75 4.35 4.04 2zqbD1 LEU 51 HB2 -0.07 0.11 0.05 -0.04 1.64 1.69 2zqbD1 LEU 51 HB3 -0.19 0.06 -0.04 -0.04 1.64 1.43 2zqbD1 LEU 51 HG -0.76 -0.04 -0.08 -0.04 1.64 0.71 2zqbD1 LEU 51 HD13 -1.11 -0.02 -0.09 -0.04 0.93 -0.34 2zqbD1 LEU 51 HD23 -0.34 0.01 -0.16 -0.04 0.89 0.36 2zqbD1 LEU 52 H -0.06 0.50 -0.08 -0.55 8.37 8.18 2zqbD1 LEU 52 HA -0.13 0.02 0.41 -0.75 4.35 3.91 2zqbD1 LEU 52 HB2 -0.14 -0.00 0.01 -0.04 1.64 1.47 2zqbD1 LEU 52 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 2zqbD1 LEU 52 HG -0.37 -0.01 -0.23 -0.04 1.64 0.99 2zqbD1 LEU 52 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 2zqbD1 LEU 52 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 2zqbD1 ALA 53 H -0.03 0.51 -0.13 -0.55 8.40 8.20 2zqbD1 ALA 53 HA -0.29 -0.03 0.31 -0.75 4.34 3.57 2zqbD1 ALA 53 HB3 0.11 0.06 0.07 -0.04 1.41 1.60 2zqbD1 PRO 54 HA -0.00 0.02 0.41 -0.51 4.44 4.35 2zqbD1 PRO 54 HB2 0.23 0.06 -0.14 -0.04 2.28 2.40 2zqbD1 PRO 54 HB3 0.13 -0.01 -0.04 -0.04 2.02 2.06 2zqbD1 PRO 54 HG2 0.16 0.25 -0.01 -0.04 2.03 2.39 2zqbD1 PRO 54 HG3 0.30 -0.03 -0.01 -0.04 2.03 2.24 2zqbD1 PRO 54 HD2 0.06 0.08 -0.43 -0.04 3.68 3.35 2zqbD1 PRO 54 HD3 0.12 0.03 -0.01 -0.04 3.65 3.75 2zqbD1 ILE 55 H -0.01 0.36 -0.25 -0.55 8.25 7.80 2zqbD1 ILE 55 HA 0.04 0.05 0.49 -0.75 4.18 4.01 2zqbD1 ILE 55 HB -0.08 0.11 0.16 -0.04 1.89 2.04 2zqbD1 ILE 55 HG12 0.02 -0.03 -0.17 -0.04 1.49 1.27 2zqbD1 ILE 55 HG13 0.04 -0.00 -0.01 -0.04 1.21 1.19 2zqbD1 ILE 55 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2zqbD1 ILE 55 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 2zqbD1 VAL 56 H -0.16 0.62 -0.14 -0.55 8.24 8.01 2zqbD1 VAL 56 HA -0.06 0.06 0.36 -0.75 4.13 3.73 2zqbD1 VAL 56 HB -0.41 0.11 -0.00 -0.04 2.12 1.78 2zqbD1 VAL 56 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2zqbD1 VAL 56 HG23 -0.22 -0.01 -0.10 -0.04 0.95 0.58 2zqbD1 ALA 57 H -0.07 0.41 -0.13 -0.55 8.40 8.07 2zqbD1 ALA 57 HA -0.02 0.04 0.42 -0.75 4.34 4.03 2zqbD1 ALA 57 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.29 2zqbD1 LEU 58 H -0.04 0.51 -0.20 -0.55 8.37 8.09 2zqbD1 LEU 58 HA -0.16 0.04 0.32 -0.75 4.35 3.79 2zqbD1 LEU 58 HB2 0.05 0.04 0.03 -0.04 1.64 1.71 2zqbD1 LEU 58 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 2zqbD1 LEU 58 HG -0.03 0.36 0.06 -0.04 1.64 1.98 2zqbD1 LEU 58 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 2zqbD1 LEU 58 HD23 -0.23 -0.04 -0.15 -0.04 0.89 0.42 2zqbD1 GLU 59 H 0.00 0.53 -0.14 -0.55 8.60 8.44 2zqbD1 GLU 59 HA 0.05 0.06 0.39 -0.75 4.29 4.04 2zqbD1 GLU 59 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 2zqbD1 GLU 59 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2zqbD1 GLU 59 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2zqbD1 GLU 59 HG3 0.03 0.14 0.07 -0.04 2.34 2.53 2zqbD1 ALA 60 H -0.01 0.29 -0.55 -0.55 8.40 7.58 2zqbD1 ALA 60 HA 0.00 0.02 0.51 -0.75 4.34 4.12 2zqbD1 ALA 60 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 2zqbD1 LEU 61 H -0.01 0.41 -0.51 -0.55 8.37 7.71 2zqbD1 LEU 61 HA -0.04 -0.08 0.36 -0.75 4.35 3.83 2zqbD1 LEU 61 HB2 -0.04 0.22 0.07 -0.04 1.64 1.84 2zqbD1 LEU 61 HB3 -0.02 0.07 0.04 -0.04 1.64 1.69 2zqbD1 LEU 61 HG -0.15 0.15 -0.04 -0.04 1.64 1.56 2zqbD1 LEU 61 HD13 -0.52 -0.03 -0.09 -0.04 0.93 0.25 2zqbD1 LEU 61 HD23 -0.13 -0.03 -0.10 -0.04 0.89 0.59 2zqbD1 LYS 62 H -0.01 -0.04 0.18 -0.55 8.42 7.99 2zqbD1 LYS 62 HA 0.01 0.27 0.88 -0.75 4.32 4.73 2zqbD1 LYS 62 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.79 2zqbD1 LYS 62 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2zqbD1 LYS 62 HG2 -0.02 0.14 -0.14 -0.04 1.46 1.40 2zqbD1 LYS 62 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 2zqbD1 LYS 62 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 2zqbD1 LYS 62 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 2zqbD1 LYS 62 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2zqbD1 LYS 62 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2zqbD1 GLU 63 H 0.01 -0.05 0.14 -0.55 8.60 8.16 2zqbD1 GLU 63 HA 0.01 0.21 0.69 -0.75 4.29 4.45 2zqbD1 GLU 63 HB2 0.00 0.18 0.02 -0.04 2.09 2.25 2zqbD1 GLU 63 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 2zqbD1 GLU 63 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2zqbD1 GLU 63 HG3 -0.01 -0.08 -0.15 -0.04 2.34 2.05 2zqbD1 PRO 64 HA 0.05 0.10 0.44 -0.51 4.44 4.52 2zqbD1 PRO 64 HB2 -0.01 -0.07 0.02 -0.04 2.28 2.18 2zqbD1 PRO 64 HB3 -0.06 0.26 0.19 -0.04 2.02 2.36 2zqbD1 PRO 64 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 2zqbD1 PRO 64 HG3 -0.11 0.12 0.10 -0.04 2.03 2.10 2zqbD1 PRO 64 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 2zqbD1 PRO 64 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 2zqbD1 CYS 65 H 0.33 0.24 0.28 -0.55 8.50 8.80 2zqbD1 CYS 65 HA 0.01 0.09 0.85 -0.75 4.58 4.77 2zqbD1 CYS 65 HB2 -0.14 -0.01 -0.08 -0.04 2.97 2.70 2zqbD1 CYS 65 HB3 -0.11 0.05 -0.07 -0.04 2.97 2.80 2zqbD1 LYS 66 H -0.04 0.79 0.28 -0.55 8.42 8.90 2zqbD1 LYS 66 HA -0.05 0.25 1.00 -0.75 4.32 4.77 2zqbD1 LYS 66 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 2zqbD1 LYS 66 HB3 -0.06 -0.09 0.14 -0.04 1.79 1.74 2zqbD1 LYS 66 HG2 -0.08 -0.03 -0.09 -0.04 1.46 1.22 2zqbD1 LYS 66 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 2zqbD1 LYS 66 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 2zqbD1 LYS 66 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 2zqbD1 LYS 66 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2zqbD1 LYS 66 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2zqbD1 ILE 67 H -0.14 0.52 0.35 -0.55 8.25 8.43 2zqbD1 ILE 67 HA -0.26 0.40 1.03 -0.75 4.18 4.60 2zqbD1 ILE 67 HB -0.29 -0.04 0.02 -0.04 1.89 1.54 2zqbD1 ILE 67 HG12 -0.26 0.00 -0.22 -0.04 1.49 0.97 2zqbD1 ILE 67 HG13 -0.20 -0.08 -0.64 -0.04 1.21 0.25 2zqbD1 ILE 67 HG23 -0.38 -0.03 -0.30 -0.04 0.93 0.19 2zqbD1 ILE 67 HD13 -0.38 0.01 -0.17 -0.04 0.88 0.29 2zqbD1 ILE 68 H -0.39 0.55 0.44 -0.55 8.25 8.31 2zqbD1 ILE 68 HA -0.30 0.24 0.87 -0.75 4.18 4.24 2zqbD1 ILE 68 HB -0.42 -0.03 0.24 -0.04 1.89 1.64 2zqbD1 ILE 68 HG12 -0.17 0.04 0.03 -0.04 1.49 1.35 2zqbD1 ILE 68 HG13 -0.29 -0.01 -0.20 -0.04 1.21 0.66 2zqbD1 ILE 68 HG23 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2zqbD1 ILE 68 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.66 2zqbD1 LEU 69 H -0.47 0.54 0.22 -0.55 8.37 8.11 2zqbD1 LEU 69 HA -0.47 0.36 1.03 -0.75 4.35 4.51 2zqbD1 LEU 69 HB2 -0.71 0.01 -0.23 -0.04 1.64 0.67 2zqbD1 LEU 69 HB3 -1.14 -0.04 0.06 -0.04 1.64 0.47 2zqbD1 LEU 69 HG -0.38 0.02 -0.16 -0.04 1.64 1.07 2zqbD1 LEU 69 HD13 -0.97 -0.01 -0.14 -0.04 0.93 -0.23 2zqbD1 LEU 69 HD23 -0.20 -0.00 -0.41 -0.04 0.89 0.23 2zqbD1 THR 70 H -0.40 0.64 0.45 -0.55 8.28 8.42 2zqbD1 THR 70 HA -0.28 0.30 0.89 -0.75 4.39 4.55 2zqbD1 THR 70 HB 0.00 -0.07 0.09 -0.04 4.32 4.30 2zqbD1 THR 70 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.96 2zqbD1 SER 71 H -0.07 0.63 0.41 -0.55 8.46 8.89 2zqbD1 SER 71 HA 0.16 0.16 0.87 -0.75 4.49 4.93 2zqbD1 SER 71 HB2 0.22 0.11 -0.21 -0.04 3.95 4.03 2zqbD1 SER 71 HB3 0.32 0.08 0.05 -0.04 3.93 4.34 2zqbD1 ASP 72 H 0.18 0.23 0.19 -0.55 8.40 8.45 2zqbD1 ASP 72 HA 0.20 0.32 1.14 -0.75 4.63 5.54 2zqbD1 ASP 72 HB2 0.09 0.16 -0.17 -0.04 2.71 2.75 2zqbD1 ASP 72 HB3 0.08 -0.04 -0.13 -0.04 2.70 2.57 2zqbD1 SER 73 H 0.33 0.10 -0.15 -0.55 8.46 8.20 2zqbD1 SER 73 HA 0.16 0.15 0.60 -0.75 4.49 4.64 2zqbD1 SER 73 HB2 0.22 0.10 0.07 -0.04 3.95 4.30 2zqbD1 SER 73 HB3 0.29 0.04 0.11 -0.04 3.93 4.33 2zqbD1 GLN 74 H 0.09 0.27 0.24 -0.55 8.47 8.52 2zqbD1 GLN 74 HA -0.13 0.15 0.52 -0.75 4.36 4.15 2zqbD1 GLN 74 HB2 0.05 -0.03 0.08 -0.04 2.15 2.21 2zqbD1 GLN 74 HB3 -0.06 0.04 0.06 -0.04 2.02 2.03 2zqbD1 GLN 74 HG2 0.04 0.07 0.13 -0.04 2.40 2.60 2zqbD1 GLN 74 HG3 0.03 0.02 0.10 -0.04 2.39 2.51 2zqbD1 GLN 74 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2zqbD1 GLN 74 HE22 0.01 -0.00 0.04 -0.04 7.69 7.69 2zqbD1 TYR 75 H 0.23 0.11 -0.06 -0.55 8.29 8.01 2zqbD1 TYR 75 HA 0.13 0.12 0.48 -0.75 4.56 4.53 2zqbD1 TYR 75 HB2 0.16 0.01 0.09 -0.04 3.06 3.27 2zqbD1 TYR 75 HB3 0.14 -0.02 -0.01 -0.04 2.98 3.05 2zqbD1 TYR 75 HD2 0.23 0.03 -0.11 -0.04 7.15 7.26 2zqbD1 TYR 75 HE2 0.18 0.04 -0.09 -0.04 6.85 6.94 2zqbD1 VAL 76 H 0.15 0.13 -0.45 -0.55 8.24 7.51 2zqbD1 VAL 76 HA 0.27 0.12 0.45 -0.75 4.13 4.22 2zqbD1 VAL 76 HB 0.28 0.00 0.01 -0.04 2.12 2.38 2zqbD1 VAL 76 HG13 0.31 0.03 -0.17 -0.04 0.97 1.11 2zqbD1 VAL 76 HG23 0.19 0.04 -0.20 -0.04 0.95 0.94 2zqbD1 ARG 77 H -0.43 0.45 -0.02 -0.55 8.46 7.91 2zqbD1 ARG 77 HA -1.82 0.07 0.54 -0.75 4.34 2.38 2zqbD1 ARG 77 HB2 -1.50 0.05 0.07 -0.04 1.90 0.48 2zqbD1 ARG 77 HB3 -0.66 0.06 0.14 -0.04 1.80 1.30 2zqbD1 ARG 77 HG2 -1.24 -0.02 -0.05 -0.04 1.67 0.32 2zqbD1 ARG 77 HG3 -2.18 -0.01 -0.04 -0.04 1.67 -0.59 2zqbD1 ARG 77 HD2 -0.39 -0.03 -0.06 -0.04 3.22 2.69 2zqbD1 ARG 77 HD3 -0.50 0.01 -0.15 -0.04 3.22 2.54 2zqbD1 GLN 78 H -0.45 0.42 -0.35 -0.55 8.47 7.55 2zqbD1 GLN 78 HA -0.79 0.10 0.55 -0.75 4.36 3.46 2zqbD1 GLN 78 HB2 -0.53 0.13 0.11 -0.04 2.15 1.82 2zqbD1 GLN 78 HB3 -1.01 0.02 0.06 -0.04 2.02 1.05 2zqbD1 GLN 78 HG2 -0.92 0.01 0.02 -0.04 2.40 1.47 2zqbD1 GLN 78 HG3 -2.92 -0.10 0.06 -0.04 2.39 -0.61 2zqbD1 GLN 78 HE21 -0.41 0.03 -0.03 -0.04 6.97 6.51 2zqbD1 GLN 78 HE22 -0.46 0.02 -0.04 -0.04 7.69 7.17 2zqbD1 GLY 79 H -0.38 0.30 -0.34 -0.55 8.43 7.47 2zqbD1 GLY 79 HA2 -0.66 -0.11 0.64 -0.51 4.01 3.38 2zqbD1 GLY 79 HA3 -0.72 0.10 0.30 -0.51 4.01 3.18 2zqbD1 ILE 80 H -0.22 0.70 0.09 -0.55 8.25 8.27 2zqbD1 ILE 80 HA -0.21 0.11 0.95 -0.75 4.18 4.28 2zqbD1 ILE 80 HB -0.57 -0.00 0.07 -0.04 1.89 1.35 2zqbD1 ILE 80 HG12 -0.20 -0.02 0.03 -0.04 1.49 1.25 2zqbD1 ILE 80 HG13 -1.46 -0.04 -0.05 -0.04 1.21 -0.38 2zqbD1 ILE 80 HG23 -0.85 0.01 -0.08 -0.04 0.93 -0.04 2zqbD1 ILE 80 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 2zqbD1 MET 81 H -0.46 0.12 -0.53 -0.55 8.47 7.06 2zqbD1 MET 81 HA -0.22 0.25 0.87 -0.75 4.52 4.67 2zqbD1 MET 81 HB2 -0.43 0.04 0.07 -0.04 2.15 1.79 2zqbD1 MET 81 HB3 -0.26 -0.02 -0.02 -0.04 2.03 1.69 2zqbD1 MET 81 HG2 -0.14 0.04 -0.06 -0.04 2.63 2.42 2zqbD1 MET 81 HG3 -0.34 -0.01 -0.10 -0.04 2.56 2.06 2zqbD1 MET 81 HE3 -0.40 0.02 -0.05 -0.04 2.10 1.62 2zqbD1 THR 82 H -0.51 0.30 0.03 -0.55 8.28 7.55 2zqbD1 THR 82 HA -0.20 0.24 0.84 -0.75 4.39 4.50 2zqbD1 THR 82 HB -0.20 0.05 0.11 -0.04 4.32 4.24 2zqbD1 THR 82 HG23 -0.53 0.07 -0.01 -0.04 1.22 0.70 2zqbD1 TRP 83 H -0.38 0.26 0.20 -0.55 7.97 7.51 2zqbD1 TRP 83 HA -1.15 -0.00 0.41 -0.75 4.62 3.13 2zqbD1 TRP 83 HB2 -1.13 -0.10 0.19 -0.04 3.23 2.15 2zqbD1 TRP 83 HB3 -2.54 0.02 -0.04 -0.04 3.23 0.64 2zqbD1 TRP 83 HD1 -0.66 0.02 -0.06 -0.04 7.22 6.48 2zqbD1 TRP 83 HE1 -0.12 -0.03 -0.02 -0.04 10.20 9.99 2zqbD1 TRP 83 HE3 -0.56 -0.09 0.07 -0.04 7.59 6.96 2zqbD1 TRP 83 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.31 2zqbD1 TRP 83 HZ3 -0.23 0.02 0.01 -0.04 7.13 6.89 2zqbD1 TRP 83 HH2 -0.11 0.02 0.00 -0.04 7.19 7.05 2zqbD1 ILE 84 H -0.48 0.47 0.04 -0.55 8.25 7.73 2zqbD1 ILE 84 HA -0.13 -0.05 0.13 -0.75 4.18 3.38 2zqbD1 ILE 84 HB 0.31 -0.04 0.05 -0.04 1.89 2.18 2zqbD1 ILE 84 HG12 0.22 -0.01 -0.07 -0.04 1.49 1.59 2zqbD1 ILE 84 HG13 0.03 0.08 -0.21 -0.04 1.21 1.07 2zqbD1 ILE 84 HG23 -0.18 0.23 -0.08 -0.04 0.93 0.86 2zqbD1 ILE 84 HD13 0.16 0.00 -0.33 -0.04 0.88 0.67 2zqbD1 HIS 85 H -0.15 0.30 -0.50 -0.55 8.41 7.51 2zqbD1 HIS 85 HA -0.17 0.08 0.76 -0.75 4.63 4.55 2zqbD1 HIS 85 HB2 -0.14 0.02 -0.00 -0.04 3.26 3.10 2zqbD1 HIS 85 HB3 -0.18 0.11 0.10 -0.04 3.20 3.18 2zqbD1 HIS 85 HD2 -0.11 -0.03 -0.09 -0.04 6.97 6.70 2zqbD1 HIS 85 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 2zqbD1 GLY 86 H -0.23 0.35 0.01 -0.55 8.43 8.01 2zqbD1 GLY 86 HA2 -0.22 0.01 0.42 -0.51 4.01 3.71 2zqbD1 GLY 86 HA3 -0.30 -0.02 0.28 -0.51 4.01 3.46 2zqbD1 TRP 87 H -0.50 0.64 -0.17 -0.55 7.97 7.39 2zqbD1 TRP 87 HA -0.34 0.08 0.33 -0.75 4.62 3.93 2zqbD1 TRP 87 HB2 -0.56 0.08 -0.06 -0.04 3.23 2.64 2zqbD1 TRP 87 HB3 -0.46 -0.05 -0.10 -0.04 3.23 2.57 2zqbD1 TRP 87 HD1 -0.24 0.09 -0.15 -0.04 7.22 6.87 2zqbD1 TRP 87 HE1 -0.36 -0.03 -0.07 -0.04 10.20 9.70 2zqbD1 TRP 87 HE3 -0.34 0.05 -0.18 -0.04 7.59 7.07 2zqbD1 TRP 87 HZ2 -0.65 -0.02 -0.04 -0.04 7.44 6.68 2zqbD1 TRP 87 HZ3 -2.59 -0.02 -0.10 -0.04 7.13 4.38 2zqbD1 TRP 87 HH2 -0.38 -0.02 -0.06 -0.04 7.19 6.69 2zqbD1 LYS 88 H -0.52 0.45 -0.21 -0.55 8.42 7.59 2zqbD1 LYS 88 HA -1.05 0.01 0.82 -0.75 4.32 3.35 2zqbD1 LYS 88 HB2 -0.35 -0.04 0.12 -0.04 1.87 1.56 2zqbD1 LYS 88 HB3 -0.76 0.02 0.10 -0.04 1.79 1.11 2zqbD1 LYS 88 HG2 -0.35 0.18 0.21 -0.04 1.46 1.46 2zqbD1 LYS 88 HG3 -0.23 -0.04 -0.08 -0.04 1.46 1.07 2zqbD1 LYS 88 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 2zqbD1 LYS 88 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 2zqbD1 LYS 88 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 2zqbD1 LYS 88 HE3 0.21 -0.03 -0.00 -0.04 2.99 3.13 2zqbD1 LYS 89 H -0.36 0.44 -0.13 -0.55 8.42 7.81 2zqbD1 LYS 89 HA -0.19 0.02 0.50 -0.75 4.32 3.90 2zqbD1 LYS 89 HB2 -0.20 0.19 0.15 -0.04 1.87 1.96 2zqbD1 LYS 89 HB3 -0.14 -0.06 0.03 -0.04 1.79 1.57 2zqbD1 LYS 89 HG2 -0.46 0.08 0.07 -0.04 1.46 1.11 2zqbD1 LYS 89 HG3 -0.27 -0.05 0.02 -0.04 1.46 1.11 2zqbD1 LYS 89 HD2 -0.12 -0.04 0.02 -0.04 1.69 1.51 2zqbD1 LYS 89 HD3 -0.14 0.01 0.06 -0.04 1.68 1.57 2zqbD1 LYS 89 HE2 -0.39 0.04 -0.01 -0.04 2.99 2.59 2zqbD1 LYS 89 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2zqbD1 ASN 90 H -0.18 0.26 -0.36 -0.55 8.53 7.71 2zqbD1 ASN 90 HA -0.08 0.12 0.65 -0.75 4.76 4.70 2zqbD1 ASN 90 HB2 -0.05 0.09 0.08 -0.04 2.88 2.95 2zqbD1 ASN 90 HB3 -0.04 0.04 0.07 -0.04 2.79 2.82 2zqbD1 ASN 90 HD21 -0.03 -0.11 -0.08 -0.04 7.03 6.77 2zqbD1 ASN 90 HD22 0.03 0.07 -0.06 -0.04 7.74 7.73 2zqbD1 GLY 91 H -0.16 0.43 -0.52 -0.55 8.43 7.63 2zqbD1 GLY 91 HA2 -0.09 0.04 0.31 -0.51 4.01 3.77 2zqbD1 GLY 91 HA3 0.01 -0.02 0.35 -0.51 4.01 3.83 2zqbD1 TRP 92 H -0.42 0.59 -0.11 -0.55 7.97 7.49 2zqbD1 TRP 92 HA -0.05 -0.05 0.21 -0.75 4.62 3.98 2zqbD1 TRP 92 HB2 -0.02 0.20 -0.24 -0.04 3.23 3.13 2zqbD1 TRP 92 HB3 -0.06 -0.13 0.13 -0.04 3.23 3.13 2zqbD1 TRP 92 HD1 0.02 0.04 -0.19 -0.04 7.22 7.04 2zqbD1 TRP 92 HE1 0.05 0.02 -0.04 -0.04 10.20 10.19 2zqbD1 TRP 92 HE3 -0.05 -0.06 -0.08 -0.04 7.59 7.36 2zqbD1 TRP 92 HZ2 0.11 0.03 -0.04 -0.04 7.44 7.50 2zqbD1 TRP 92 HZ3 0.30 -0.10 -0.14 -0.04 7.13 7.15 2zqbD1 TRP 92 HH2 0.23 0.02 -0.12 -0.04 7.19 7.28 2zqbD1 MET 93 H -0.02 0.45 -0.25 -0.55 8.47 8.10 2zqbD1 MET 93 HA -0.05 -0.03 0.94 -0.75 4.52 4.63 2zqbD1 MET 93 HB2 -0.01 0.14 -0.02 -0.04 2.15 2.22 2zqbD1 MET 93 HB3 -0.02 -0.07 -0.05 -0.04 2.03 1.85 2zqbD1 MET 93 HG2 0.04 0.24 -0.20 -0.04 2.63 2.67 2zqbD1 MET 93 HG3 0.01 -0.08 -0.08 -0.04 2.56 2.38 2zqbD1 MET 93 HE3 0.00 0.01 -0.07 -0.04 2.10 2.01 2zqbD1 THR 94 H -0.07 0.62 0.15 -0.55 8.28 8.43 2zqbD1 THR 94 HA -0.03 0.04 0.72 -0.75 4.39 4.36 2zqbD1 THR 94 HB -0.04 -0.11 0.16 -0.04 4.32 4.28 2zqbD1 THR 94 HG23 -0.08 0.08 0.00 -0.04 1.22 1.19 2zqbD1 SER 95 H -0.02 -0.00 0.10 -0.55 8.46 7.99 2zqbD1 SER 95 HA -0.02 0.16 0.56 -0.75 4.49 4.44 2zqbD1 SER 95 HB2 -0.02 -0.11 0.16 -0.04 3.95 3.94 2zqbD1 SER 95 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.86 2zqbD1 ASN 96 H -0.02 0.02 0.05 -0.55 8.53 8.03 2zqbD1 ASN 96 HA -0.02 0.09 0.64 -0.75 4.76 4.72 2zqbD1 ASN 96 HB2 -0.02 -0.03 -0.04 -0.04 2.88 2.75 2zqbD1 ASN 96 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 2zqbD1 ASN 96 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2zqbD1 ASN 96 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 2zqbD1 GLY 97 H -0.02 0.12 -0.01 -0.55 8.43 7.98 2zqbD1 GLY 97 HA2 -0.02 0.28 0.07 -0.51 4.01 3.83 2zqbD1 GLY 97 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.80 2zqbD1 THR 98 H -0.03 0.61 -0.76 -0.55 8.28 7.55 2zqbD1 THR 98 HA -0.03 0.13 0.60 -0.75 4.39 4.33 2zqbD1 THR 98 HB -0.04 0.04 0.04 -0.04 4.32 4.32 2zqbD1 THR 98 HG23 -0.03 -0.03 -0.13 -0.04 1.22 0.99 2zqbD1 PRO 99 HA -0.05 0.18 0.34 -0.51 4.44 4.40 2zqbD1 PRO 99 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 2zqbD1 PRO 99 HB3 -0.04 0.08 0.09 -0.04 2.02 2.11 2zqbD1 PRO 99 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 2zqbD1 PRO 99 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 2zqbD1 PRO 99 HD2 -0.05 0.04 0.14 -0.04 3.68 3.77 2zqbD1 PRO 99 HD3 -0.03 0.11 0.24 -0.04 3.65 3.92 2zqbD1 VAL 100 H -0.13 0.47 0.19 -0.55 8.24 8.22 2zqbD1 VAL 100 HA -0.40 -0.00 0.47 -0.75 4.13 3.44 2zqbD1 VAL 100 HB -0.21 0.02 0.05 -0.04 2.12 1.93 2zqbD1 VAL 100 HG13 -1.31 -0.02 -0.27 -0.04 0.97 -0.67 2zqbD1 VAL 100 HG23 -0.67 0.03 -0.32 -0.04 0.95 -0.05 2zqbD1 LYS 101 H -0.25 0.12 0.13 -0.55 8.42 7.87 2zqbD1 LYS 101 HA -0.04 0.07 0.54 -0.75 4.32 4.13 2zqbD1 LYS 101 HB2 -0.02 0.09 0.12 -0.04 1.87 2.01 2zqbD1 LYS 101 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 2zqbD1 LYS 101 HG2 0.06 -0.09 -0.05 -0.04 1.46 1.33 2zqbD1 LYS 101 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2zqbD1 LYS 101 HD2 0.21 0.00 -0.08 -0.04 1.69 1.78 2zqbD1 LYS 101 HD3 0.12 -0.07 -0.10 -0.04 1.68 1.59 2zqbD1 LYS 101 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 2zqbD1 LYS 101 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.95 2zqbD1 ASN 102 H 0.02 0.18 0.19 -0.55 8.53 8.37 2zqbD1 ASN 102 HA 0.02 -0.00 0.37 -0.75 4.76 4.40 2zqbD1 ASN 102 HB2 0.28 0.22 0.09 -0.04 2.88 3.44 2zqbD1 ASN 102 HB3 -0.05 -0.08 0.21 -0.04 2.79 2.83 2zqbD1 ASN 102 HD21 0.03 -0.04 -0.11 -0.04 7.03 6.87 2zqbD1 ASN 102 HD22 0.29 0.06 -0.15 -0.04 7.74 7.89 2zqbD1 VAL 103 H 0.01 0.44 -0.35 -0.55 8.24 7.79 2zqbD1 VAL 103 HA 0.16 0.05 0.29 -0.75 4.13 3.87 2zqbD1 VAL 103 HB -0.05 0.18 0.05 -0.04 2.12 2.26 2zqbD1 VAL 103 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 2zqbD1 VAL 103 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 2zqbD1 ASP 104 H -0.04 0.03 -0.33 -0.55 8.40 7.52 2zqbD1 ASP 104 HA -0.11 0.13 0.35 -0.75 4.63 4.25 2zqbD1 ASP 104 HB2 -0.06 0.07 0.00 -0.04 2.71 2.68 2zqbD1 ASP 104 HB3 -0.06 0.05 0.08 -0.04 2.70 2.73 2zqbD1 LEU 105 H -0.08 0.06 -0.16 -0.55 8.37 7.64 2zqbD1 LEU 105 HA -0.10 0.13 0.41 -0.75 4.35 4.03 2zqbD1 LEU 105 HB2 -0.31 0.04 0.12 -0.04 1.64 1.44 2zqbD1 LEU 105 HB3 -0.24 0.03 -0.06 -0.04 1.64 1.34 2zqbD1 LEU 105 HG -0.11 -0.06 0.02 -0.04 1.64 1.45 2zqbD1 LEU 105 HD13 -0.16 -0.02 -0.01 -0.04 0.93 0.71 2zqbD1 LEU 105 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 2zqbD1 TRP 106 H -0.05 0.53 -0.03 -0.55 7.97 7.88 2zqbD1 TRP 106 HA 0.17 -0.02 0.34 -0.75 4.62 4.35 2zqbD1 TRP 106 HB2 0.10 0.06 0.04 -0.04 3.23 3.38 2zqbD1 TRP 106 HB3 0.52 0.01 -0.06 -0.04 3.23 3.66 2zqbD1 TRP 106 HD1 0.04 0.09 -0.41 -0.04 7.22 6.89 2zqbD1 TRP 106 HE1 0.39 -0.01 -0.06 -0.04 10.20 10.47 2zqbD1 TRP 106 HE3 0.25 0.01 -0.02 -0.04 7.59 7.80 2zqbD1 TRP 106 HZ2 -0.83 -0.01 -0.05 -0.04 7.44 6.50 2zqbD1 TRP 106 HZ3 0.01 0.04 -0.09 -0.04 7.13 7.05 2zqbD1 TRP 106 HH2 -0.19 0.06 0.13 -0.04 7.19 7.14 2zqbD1 LYS 107 H -0.14 0.58 -0.31 -0.55 8.42 7.99 2zqbD1 LYS 107 HA -0.36 0.04 0.52 -0.75 4.32 3.77 2zqbD1 LYS 107 HB2 -0.40 0.22 0.15 -0.04 1.87 1.80 2zqbD1 LYS 107 HB3 -0.31 -0.01 -0.03 -0.04 1.79 1.39 2zqbD1 LYS 107 HG2 -0.92 -0.01 0.02 -0.04 1.46 0.50 2zqbD1 LYS 107 HG3 -2.42 -0.06 -0.02 -0.04 1.46 -1.08 2zqbD1 LYS 107 HD2 -0.97 -0.02 -0.04 -0.04 1.69 0.62 2zqbD1 LYS 107 HD3 -0.48 -0.01 -0.04 -0.04 1.68 1.10 2zqbD1 LYS 107 HE2 -0.47 -0.01 -0.03 -0.04 2.99 2.44 2zqbD1 LYS 107 HE3 -1.02 0.01 -0.06 -0.04 2.99 1.89 2zqbD1 ARG 108 H -0.04 0.35 -0.25 -0.55 8.46 7.98 2zqbD1 ARG 108 HA 0.00 0.06 0.51 -0.75 4.34 4.16 2zqbD1 ARG 108 HB2 -0.04 0.15 0.25 -0.04 1.90 2.22 2zqbD1 ARG 108 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 2zqbD1 ARG 108 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2zqbD1 ARG 108 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.59 2zqbD1 ARG 108 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.08 2zqbD1 ARG 108 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 2zqbD1 LEU 109 H 0.13 0.38 -0.14 -0.55 8.37 8.19 2zqbD1 LEU 109 HA 0.15 0.08 0.42 -0.75 4.35 4.24 2zqbD1 LEU 109 HB2 0.11 0.01 -0.01 -0.04 1.64 1.71 2zqbD1 LEU 109 HB3 0.32 0.03 0.05 -0.04 1.64 1.99 2zqbD1 LEU 109 HG 0.35 0.03 -0.33 -0.04 1.64 1.65 2zqbD1 LEU 109 HD13 0.37 -0.00 -0.11 -0.04 0.93 1.15 2zqbD1 LEU 109 HD23 0.30 -0.01 -0.09 -0.04 0.89 1.04 2zqbD1 ASP 110 H 0.30 0.43 -0.08 -0.55 8.40 8.50 2zqbD1 ASP 110 HA 0.26 0.03 0.48 -0.75 4.63 4.64 2zqbD1 ASP 110 HB2 0.43 -0.04 0.09 -0.04 2.71 3.15 2zqbD1 ASP 110 HB3 0.33 0.12 0.16 -0.04 2.70 3.27 2zqbD1 LYS 111 H 0.13 0.39 -0.32 -0.55 8.42 8.05 2zqbD1 LYS 111 HA 0.10 0.04 0.36 -0.75 4.32 4.06 2zqbD1 LYS 111 HB2 0.05 -0.01 0.11 -0.04 1.87 1.98 2zqbD1 LYS 111 HB3 0.05 0.08 0.17 -0.04 1.79 2.06 2zqbD1 LYS 111 HG2 0.04 0.03 -0.21 -0.04 1.46 1.28 2zqbD1 LYS 111 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.43 2zqbD1 LYS 111 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2zqbD1 LYS 111 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 2zqbD1 LYS 111 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2zqbD1 LYS 111 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2zqbD1 ALA 112 H 0.11 0.39 -0.18 -0.55 8.40 8.17 2zqbD1 ALA 112 HA 0.09 0.07 0.42 -0.75 4.34 4.16 2zqbD1 ALA 112 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 2zqbD1 ALA 113 H 0.20 0.70 -0.10 -0.55 8.40 8.65 2zqbD1 ALA 113 HA 0.23 -0.03 0.41 -0.75 4.34 4.20 2zqbD1 ALA 113 HB3 0.31 -0.01 0.10 -0.04 1.41 1.77 2zqbD1 GLN 114 H 0.12 0.38 -0.35 -0.55 8.47 8.07 2zqbD1 GLN 114 HA 0.08 -0.01 0.13 -0.75 4.36 3.81 2zqbD1 GLN 114 HB2 0.04 0.06 -0.19 -0.04 2.15 2.02 2zqbD1 GLN 114 HB3 0.06 -0.10 0.03 -0.04 2.02 1.96 2zqbD1 GLN 114 HG2 0.12 0.25 0.16 -0.04 2.40 2.88 2zqbD1 GLN 114 HG3 0.09 -0.09 0.06 -0.04 2.39 2.41 2zqbD1 GLN 114 HE21 0.14 -0.10 -0.02 -0.04 6.97 6.95 2zqbD1 GLN 114 HE22 0.16 0.02 -0.11 -0.04 7.69 7.72 2zqbD1 LEU 115 H -0.00 0.29 -0.41 -0.55 8.37 7.69 2zqbD1 LEU 115 HA -0.13 -0.01 0.60 -0.75 4.35 4.06 2zqbD1 LEU 115 HB2 -0.13 0.20 0.13 -0.04 1.64 1.80 2zqbD1 LEU 115 HB3 -0.76 -0.04 -0.07 -0.04 1.64 0.74 2zqbD1 LEU 115 HG -0.16 -0.06 0.01 -0.04 1.64 1.40 2zqbD1 LEU 115 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.85 2zqbD1 LEU 115 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 2zqbD1 HIS 116 H 0.00 0.54 -0.11 -0.55 8.41 8.30 2zqbD1 HIS 116 HA -0.01 0.02 0.91 -0.75 4.63 4.78 2zqbD1 HIS 116 HB2 -0.03 0.01 -0.04 -0.04 3.26 3.16 2zqbD1 HIS 116 HB3 -0.06 0.12 0.06 -0.04 3.20 3.28 2zqbD1 HIS 116 HD2 -0.00 0.14 -0.07 -0.04 6.97 6.99 2zqbD1 HIS 116 HE1 -0.03 0.19 -0.27 -0.04 7.75 7.59 2zqbD1 GLN 117 H 0.06 0.36 0.30 -0.55 8.47 8.64 2zqbD1 GLN 117 HA 0.05 0.22 1.10 -0.75 4.36 4.97 2zqbD1 GLN 117 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 2zqbD1 GLN 117 HB3 0.00 -0.04 0.23 -0.04 2.02 2.17 2zqbD1 GLN 117 HG2 0.01 0.01 -0.11 -0.04 2.40 2.27 2zqbD1 GLN 117 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2zqbD1 GLN 117 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2zqbD1 GLN 117 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 2zqbD1 ILE 118 H 0.05 0.24 0.12 -0.55 8.25 8.11 2zqbD1 ILE 118 HA -0.18 0.20 1.08 -0.75 4.18 4.53 2zqbD1 ILE 118 HB 0.09 -0.01 0.03 -0.04 1.89 1.97 2zqbD1 ILE 118 HG12 -0.16 -0.00 -0.30 -0.04 1.49 0.99 2zqbD1 ILE 118 HG13 0.05 0.09 -0.43 -0.04 1.21 0.88 2zqbD1 ILE 118 HG23 -1.05 -0.04 -0.37 -0.04 0.93 -0.57 2zqbD1 ILE 118 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.80 2zqbD1 ASP 119 H -0.23 0.80 0.38 -0.55 8.40 8.81 2zqbD1 ASP 119 HA 0.01 0.08 0.70 -0.75 4.63 4.66 2zqbD1 ASP 119 HB2 -0.09 -0.00 0.11 -0.04 2.71 2.69 2zqbD1 ASP 119 HB3 -0.18 -0.00 0.40 -0.04 2.70 2.88 2zqbD1 TRP 120 H 0.34 0.18 0.17 -0.55 7.97 8.11 2zqbD1 TRP 120 HA -0.42 0.20 0.92 -0.75 4.62 4.57 2zqbD1 TRP 120 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.17 2zqbD1 TRP 120 HB3 -1.35 -0.03 -0.01 -0.04 3.23 1.80 2zqbD1 TRP 120 HD1 0.05 0.06 0.03 -0.04 7.22 7.32 2zqbD1 TRP 120 HE1 0.08 0.08 -0.06 -0.04 10.20 10.26 2zqbD1 TRP 120 HE3 -0.72 -0.01 -0.07 -0.04 7.59 6.75 2zqbD1 TRP 120 HZ2 0.13 0.06 -0.08 -0.04 7.44 7.51 2zqbD1 TRP 120 HZ3 0.19 -0.07 -0.12 -0.04 7.13 7.09 2zqbD1 TRP 120 HH2 0.15 -0.01 -0.12 -0.04 7.19 7.17 2zqbD1 ARG 121 H -0.56 0.59 0.29 -0.55 8.46 8.23 2zqbD1 ARG 121 HA -0.28 0.12 0.76 -0.75 4.34 4.19 2zqbD1 ARG 121 HB2 -0.22 -0.10 0.02 -0.04 1.90 1.56 2zqbD1 ARG 121 HB3 -0.11 0.03 -0.06 -0.04 1.80 1.62 2zqbD1 ARG 121 HG2 -0.21 -0.00 -0.28 -0.04 1.67 1.14 2zqbD1 ARG 121 HG3 -0.10 -0.03 -0.11 -0.04 1.67 1.40 2zqbD1 ARG 121 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 2zqbD1 ARG 121 HD3 -0.09 0.22 -0.08 -0.04 3.22 3.22 2zqbD1 TRP 122 H -0.05 0.17 0.14 -0.55 7.97 7.69 2zqbD1 TRP 122 HA 0.07 0.33 0.95 -0.75 4.62 5.22 2zqbD1 TRP 122 HB2 0.02 -0.02 0.03 -0.04 3.23 3.23 2zqbD1 TRP 122 HB3 0.03 0.02 0.03 -0.04 3.23 3.26 2zqbD1 TRP 122 HD1 0.03 0.03 -0.02 -0.04 7.22 7.22 2zqbD1 TRP 122 HE1 0.01 0.07 -0.09 -0.04 10.20 10.16 2zqbD1 TRP 122 HE3 0.11 0.05 -0.07 -0.04 7.59 7.64 2zqbD1 TRP 122 HZ2 -0.55 0.07 -0.07 -0.04 7.44 6.85 2zqbD1 TRP 122 HZ3 0.21 -0.09 -0.12 -0.04 7.13 7.09 2zqbD1 TRP 122 HH2 -0.64 0.04 -0.18 -0.04 7.19 6.37 2zqbD1 VAL 123 H 0.22 0.50 0.40 -0.55 8.24 8.80 2zqbD1 VAL 123 HA 0.03 0.10 0.73 -0.75 4.13 4.24 2zqbD1 VAL 123 HB -0.12 0.01 -0.28 -0.04 2.12 1.68 2zqbD1 VAL 123 HG13 -0.15 -0.03 -0.26 -0.04 0.97 0.50 2zqbD1 VAL 123 HG23 -0.67 0.00 -0.02 -0.04 0.95 0.22 2zqbD1 LYS 124 H 0.07 0.16 0.13 -0.55 8.42 8.22 2zqbD1 LYS 124 HA 0.06 0.07 0.53 -0.75 4.32 4.23 2zqbD1 LYS 124 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 2zqbD1 LYS 124 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 2zqbD1 LYS 124 HG2 0.14 -0.13 0.17 -0.04 1.46 1.60 2zqbD1 LYS 124 HG3 0.09 0.05 0.01 -0.04 1.46 1.57 2zqbD1 LYS 124 HD2 0.10 0.05 0.04 -0.04 1.69 1.84 2zqbD1 LYS 124 HD3 0.08 -0.00 0.05 -0.04 1.68 1.76 2zqbD1 LYS 124 HE2 0.48 0.03 0.03 -0.04 2.99 3.48 2zqbD1 LYS 124 HE3 0.15 0.02 0.03 -0.04 2.99 3.15 2zqbD1 GLY 125 H 0.03 0.34 -0.02 -0.55 8.43 8.24 2zqbD1 GLY 125 HA2 -0.05 0.12 0.59 -0.51 4.01 4.17 2zqbD1 GLY 125 HA3 -0.11 0.04 0.20 -0.51 4.01 3.63 2zqbD1 HIS 126 H -0.59 0.18 0.12 -0.55 8.41 7.57 2zqbD1 HIS 126 HA 0.09 0.10 0.34 -0.75 4.63 4.41 2zqbD1 HIS 126 HB2 0.03 -0.04 -0.22 -0.04 3.26 2.99 2zqbD1 HIS 126 HB3 0.03 0.05 -0.07 -0.04 3.20 3.16 2zqbD1 HIS 126 HD2 -0.07 -0.01 -0.18 -0.04 6.97 6.66 2zqbD1 HIS 126 HE1 -0.64 0.04 0.03 -0.04 7.75 7.14 2zqbD1 ALA 127 H -0.13 0.05 -0.39 -0.55 8.40 7.38 2zqbD1 ALA 127 HA 0.07 0.09 0.74 -0.75 4.34 4.48 2zqbD1 ALA 127 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2zqbD1 GLY 128 H -0.09 0.14 0.07 -0.55 8.43 8.00 2zqbD1 GLY 128 HA2 0.00 0.06 0.41 -0.51 4.01 3.98 2zqbD1 GLY 128 HA3 -0.07 0.07 0.28 -0.51 4.01 3.78 2zqbD1 HIS 129 H 0.10 0.56 -0.03 -0.55 8.41 8.51 2zqbD1 HIS 129 HA -0.00 0.13 0.67 -0.75 4.63 4.67 2zqbD1 HIS 129 HB2 0.06 0.01 0.14 -0.04 3.26 3.43 2zqbD1 HIS 129 HB3 0.05 -0.05 0.04 -0.04 3.20 3.20 2zqbD1 HIS 129 HD2 0.03 0.09 -0.52 -0.04 6.97 6.53 2zqbD1 HIS 129 HE1 0.05 0.03 -0.04 -0.04 7.75 7.74 2zqbD1 ALA 130 H -0.03 0.27 0.02 -0.55 8.40 8.11 2zqbD1 ALA 130 HA -0.02 0.06 0.28 -0.75 4.34 3.91 2zqbD1 ALA 130 HB3 -0.07 0.04 0.06 -0.04 1.41 1.41 2zqbD1 GLU 131 H -0.26 0.13 -0.16 -0.55 8.60 7.77 2zqbD1 GLU 131 HA -0.18 0.10 0.30 -0.75 4.29 3.75 2zqbD1 GLU 131 HB2 -1.32 -0.01 -0.02 -0.04 2.09 0.70 2zqbD1 GLU 131 HB3 -0.64 0.04 -0.04 -0.04 1.99 1.31 2zqbD1 GLU 131 HG2 -0.68 0.10 -0.05 -0.04 2.34 1.67 2zqbD1 GLU 131 HG3 -0.33 0.00 -0.04 -0.04 2.34 1.93 2zqbD1 ASN 132 H -0.03 0.12 -0.23 -0.55 8.53 7.84 2zqbD1 ASN 132 HA 0.11 0.07 0.62 -0.75 4.76 4.80 2zqbD1 ASN 132 HB2 0.17 0.12 0.12 -0.04 2.88 3.25 2zqbD1 ASN 132 HB3 0.17 -0.05 0.02 -0.04 2.79 2.88 2zqbD1 ASN 132 HD21 0.20 0.21 -0.06 -0.04 7.03 7.34 2zqbD1 ASN 132 HD22 0.16 0.06 0.08 -0.04 7.74 8.00 2zqbD1 GLU 133 H 0.08 0.56 -0.03 -0.55 8.60 8.66 2zqbD1 GLU 133 HA 0.01 -0.03 0.46 -0.75 4.29 3.98 2zqbD1 GLU 133 HB2 0.02 0.20 0.13 -0.04 2.09 2.40 2zqbD1 GLU 133 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.92 2zqbD1 GLU 133 HG2 0.14 0.27 0.05 -0.04 2.34 2.77 2zqbD1 GLU 133 HG3 0.06 -0.08 -0.08 -0.04 2.34 2.20 2zqbD1 ARG 134 H -0.01 0.46 -0.12 -0.55 8.46 8.24 2zqbD1 ARG 134 HA -0.00 0.03 0.56 -0.75 4.34 4.17 2zqbD1 ARG 134 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 2zqbD1 ARG 134 HB3 -0.03 0.12 0.10 -0.04 1.80 1.95 2zqbD1 ARG 134 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.57 2zqbD1 ARG 134 HG3 0.00 0.00 -0.24 -0.04 1.67 1.39 2zqbD1 ARG 134 HD2 -0.01 -0.07 0.07 -0.04 3.22 3.17 2zqbD1 ARG 134 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2zqbD1 CYS 135 H 0.04 0.45 -0.33 -0.55 8.50 8.11 2zqbD1 CYS 135 HA 0.05 0.01 0.18 -0.75 4.58 4.07 2zqbD1 CYS 135 HB2 0.11 0.09 -0.03 -0.04 2.97 3.10 2zqbD1 CYS 135 HB3 0.12 -0.02 -0.23 -0.04 2.97 2.80 2zqbD1 HIS 136 H 0.08 0.48 -0.30 -0.55 8.41 8.13 2zqbD1 HIS 136 HA -0.05 -0.00 0.39 -0.75 4.63 4.22 2zqbD1 HIS 136 HB2 -0.29 -0.02 0.10 -0.04 3.26 3.01 2zqbD1 HIS 136 HB3 -0.33 0.15 0.19 -0.04 3.20 3.17 2zqbD1 HIS 136 HD2 -0.24 0.04 -0.11 -0.04 6.97 6.61 2zqbD1 HIS 136 HE1 0.07 0.00 0.02 -0.04 7.75 7.79 2zqbD1 GLN 137 H -0.00 0.64 -0.04 -0.55 8.47 8.52 2zqbD1 GLN 137 HA -0.11 -0.01 0.44 -0.75 4.36 3.93 2zqbD1 GLN 137 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2zqbD1 GLN 137 HB3 -0.02 0.12 0.09 -0.04 2.02 2.17 2zqbD1 GLN 137 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 2zqbD1 GLN 137 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2zqbD1 GLN 137 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 2zqbD1 GLN 137 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2zqbD1 LEU 138 H -0.03 0.52 -0.29 -0.55 8.37 8.03 2zqbD1 LEU 138 HA -0.05 0.04 0.32 -0.75 4.35 3.90 2zqbD1 LEU 138 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 2zqbD1 LEU 138 HB3 -0.03 0.02 0.02 -0.04 1.64 1.60 2zqbD1 LEU 138 HG -0.01 -0.00 -0.05 -0.04 1.64 1.54 2zqbD1 LEU 138 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.78 2zqbD1 LEU 138 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 2zqbD1 ALA 139 H -0.07 0.42 -0.47 -0.55 8.40 7.73 2zqbD1 ALA 139 HA -0.08 0.11 -0.03 -0.75 4.34 3.58 2zqbD1 ALA 139 HB3 -0.02 0.04 -0.23 -0.04 1.41 1.16 2zqbD1 ARG 140 H -0.19 0.57 -0.19 -0.55 8.46 8.09 2zqbD1 ARG 140 HA -0.11 -0.02 0.10 -0.75 4.34 3.55 2zqbD1 ARG 140 HB2 -0.19 0.07 0.04 -0.04 1.90 1.78 2zqbD1 ARG 140 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.61 2zqbD1 ARG 140 HG2 -0.25 -0.11 -0.12 -0.04 1.67 1.14 2zqbD1 ARG 140 HG3 -0.72 0.19 -0.04 -0.04 1.67 1.06 2zqbD1 ARG 140 HD2 -0.12 -0.06 -0.04 -0.04 3.22 2.96 2zqbD1 ARG 140 HD3 -0.25 -0.01 -0.06 -0.04 3.22 2.86 2zqbD1 ALA 141 H -0.09 0.48 -0.34 -0.55 8.40 7.91 2zqbD1 ALA 141 HA -0.06 0.07 0.29 -0.75 4.34 3.88 2zqbD1 ALA 141 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2zqbD1 ALA 142 H -0.09 0.37 -0.42 -0.55 8.40 7.71 2zqbD1 ALA 142 HA -0.10 0.07 0.46 -0.75 4.34 4.02 2zqbD1 ALA 142 HB3 -0.16 -0.01 -0.10 -0.04 1.41 1.11 2zqbD1 ALA 143 H -0.07 0.49 -0.14 -0.55 8.40 8.13 2zqbD1 ALA 143 HA -0.04 0.13 0.39 -0.75 4.34 4.07 2zqbD1 ALA 143 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.19 2zqbD1 GLU 144 H -0.05 0.64 -0.18 -0.55 8.60 8.46 2zqbD1 GLU 144 HA -0.03 0.05 0.46 -0.75 4.29 4.02 2zqbD1 GLU 144 HB2 -0.04 0.12 0.09 -0.04 2.09 2.22 2zqbD1 GLU 144 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 2zqbD1 GLU 144 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2zqbD1 GLU 144 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.19 2zqbD1 ALA 145 H -0.05 0.29 -0.95 -0.55 8.40 7.14 2zqbD1 ALA 145 HA -0.04 0.11 0.48 -0.75 4.34 4.14 2zqbD1 ALA 145 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 2zqbD1 ASN 146 H -0.03 0.14 -0.50 -0.55 8.53 7.59 2zqbD1 ASN 146 HA -0.03 0.04 0.28 -0.75 4.76 4.30 2zqbD1 ASN 146 HB2 -0.02 -0.02 -0.04 -0.04 2.88 2.75 2zqbD1 ASN 146 HB3 -0.03 0.07 0.09 -0.04 2.79 2.88 2zqbD1 ASN 146 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.92 2zqbD1 ASN 146 HD22 -0.02 0.04 0.04 -0.04 7.74 7.77 2zqbD1 PRO 147 HA -0.07 0.12 0.49 -0.51 4.44 4.47 2zqbD1 PRO 147 HB2 -0.14 -0.03 -0.41 -0.04 2.28 1.65 2zqbD1 PRO 147 HB3 -0.13 0.05 -0.06 -0.04 2.02 1.84 2zqbD1 PRO 147 HG2 -0.04 0.01 -0.42 -0.04 2.03 1.55 2zqbD1 PRO 147 HG3 -0.07 0.04 0.01 -0.04 2.03 1.98 2zqbD1 PRO 147 HD2 -0.03 0.10 0.14 -0.04 3.68 3.84 2zqbD1 PRO 147 HD3 -0.05 0.15 -0.09 -0.04 3.65 3.61 2zqbD1 THR 148 H -0.08 0.03 0.20 -0.55 8.28 7.88 2zqbD1 THR 148 HA -0.03 0.20 0.73 -0.75 4.39 4.54 2zqbD1 THR 148 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 2zqbD1 THR 148 HG23 -0.03 0.05 -0.06 -0.04 1.22 1.14 2zqbD1 GLN 149 H -0.12 -0.01 0.08 -0.55 8.47 7.88 2zqbD1 GLN 149 HA -0.04 0.03 0.42 -0.75 4.36 4.01 2zqbD1 GLN 149 HB2 -0.15 -0.00 0.16 -0.04 2.15 2.11 2zqbD1 GLN 149 HB3 -0.33 0.13 0.21 -0.04 2.02 1.99 2zqbD1 GLN 149 HG2 -0.31 -0.06 -0.25 -0.04 2.40 1.74 2zqbD1 GLN 149 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2zqbD1 GLN 149 HE21 -0.37 -0.05 0.01 -0.04 6.97 6.52 2zqbD1 GLN 149 HE22 -1.07 0.36 0.09 -0.04 7.69 7.03 2zqbD1 ILE 150 H 0.05 0.11 0.22 -0.55 8.25 8.09 2zqbD1 ILE 150 HA 0.11 0.04 0.93 -0.75 4.18 4.50 2zqbD1 ILE 150 HB 0.05 0.09 0.12 -0.04 1.89 2.11 2zqbD1 ILE 150 HG12 0.06 -0.03 -0.08 -0.04 1.49 1.40 2zqbD1 ILE 150 HG13 0.08 0.03 -0.10 -0.04 1.21 1.17 2zqbD1 ILE 150 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2zqbD1 ILE 150 HD13 0.05 0.01 0.03 -0.04 0.88 0.92 2zqbD1 ASP 151 H 0.13 0.15 0.10 -0.55 8.40 8.23 2zqbD1 ASP 151 HA -0.06 0.13 0.74 -0.75 4.63 4.69 2zqbD1 ASP 151 HB2 -0.22 -0.02 0.06 -0.04 2.71 2.49 2zqbD1 ASP 151 HB3 -0.15 0.12 0.25 -0.04 2.70 2.89 2zqbD1 THR 152 H 0.07 0.31 -0.06 -0.55 8.28 8.05 2zqbD1 THR 152 HA 0.05 -0.01 0.28 -0.75 4.39 3.96 2zqbD1 THR 152 HB 0.03 0.01 0.13 -0.04 4.32 4.44 2zqbD1 THR 152 HG23 0.02 0.01 -0.22 -0.04 1.22 0.98 2zqbD1 GLY 153 H 0.04 0.03 0.15 -0.55 8.43 8.10 2zqbD1 GLY 153 HA2 0.16 0.16 0.13 -0.51 4.01 3.95 2zqbD1 GLY 153 HA3 0.04 -0.02 0.31 -0.51 4.01 3.82 2zqbD1 TYR 154 H 0.04 -0.01 -0.01 -0.55 8.29 7.77 2zqbD1 TYR 154 HA -0.03 0.02 0.15 -0.75 4.56 3.94 2zqbD1 TYR 154 HB2 -0.06 -0.04 -0.03 -0.04 3.06 2.89 2zqbD1 TYR 154 HB3 -0.04 0.32 0.02 -0.04 2.98 3.24 2zqbD1 TYR 154 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 2zqbD1 TYR 154 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.70