============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 12 1.000 9.878 -0.090 -1.342 -99.200 -91.000 PHE 24 1.000 1.188 5.648 3.112 -99.200 -91.000 HIS 26 0.900 3.853 7.019 7.402 -99.200 -91.000 HIS 29 0.900 -3.319 6.396 4.350 -99.200 -91.000 HIS 38 0.900 4.563 0.933 9.855 -99.200 -91.000 HIS 39 0.900 1.945 -7.769 9.350 -99.200 -91.000 TYR 46 0.840 6.580 2.914 13.882 -99.200 -91.000 HIS 55 0.900 4.298 -8.883 3.295 -99.200 -91.000 TRP 68 1.040 5.807 -3.725 -2.412 -99.200 -91.000 TRP6 68 1.020 4.741 -2.768 -0.551 -99.200 -91.000 TYR 69 0.840 0.510 -6.721 -8.585 -99.200 -91.000 HIS 73 0.900 -1.622 -3.526 -6.850 -99.200 -91.000 HIS 87 0.900 -6.699 3.708 -0.667 -99.200 -91.000 HIS 110 0.900 -0.379 2.212 -9.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qn0A6 VAL 1 HA -0.03 -0.03 0.15 -0.75 4.13 3.46 1qn0A6 VAL 1 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1qn0A6 VAL 1 HG13 -0.07 -0.03 -0.05 -0.04 0.97 0.79 1qn0A6 VAL 1 HG23 -0.15 0.03 -0.14 -0.04 0.95 0.65 1qn0A6 ASP 2 H -0.06 0.14 0.00 -0.55 8.40 7.94 1qn0A6 ASP 2 HA -0.05 -0.08 0.37 -0.75 4.63 4.12 1qn0A6 ASP 2 HB2 -0.03 -0.06 -0.34 -0.04 2.71 2.24 1qn0A6 ASP 2 HB3 -0.05 0.17 0.33 -0.04 2.70 3.11 1qn0A6 VAL 3 H -0.06 0.04 0.08 -0.55 8.24 7.75 1qn0A6 VAL 3 HA -0.25 0.05 0.36 -0.75 4.13 3.54 1qn0A6 VAL 3 HB -0.02 -0.06 0.14 -0.04 2.12 2.14 1qn0A6 VAL 3 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 1qn0A6 VAL 3 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.87 1qn0A6 PRO 4 HA -0.07 0.08 0.34 -0.51 4.44 4.27 1qn0A6 PRO 4 HB2 -0.05 -0.03 -0.06 -0.04 2.28 2.09 1qn0A6 PRO 4 HB3 -0.05 0.03 0.13 -0.04 2.02 2.08 1qn0A6 PRO 4 HG2 -0.29 -0.03 0.04 -0.04 2.03 1.71 1qn0A6 PRO 4 HG3 -0.17 0.09 0.08 -0.04 2.03 1.99 1qn0A6 PRO 4 HD2 -0.59 -0.01 0.16 -0.04 3.68 3.20 1qn0A6 PRO 4 HD3 -0.32 0.28 0.18 -0.04 3.65 3.75 1qn0A6 ALA 5 H -0.00 0.10 0.18 -0.55 8.40 8.13 1qn0A6 ALA 5 HA 0.02 0.10 0.71 -0.75 4.34 4.41 1qn0A6 ALA 5 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1qn0A6 ASP 6 H 0.03 0.07 0.15 -0.55 8.40 8.11 1qn0A6 ASP 6 HA 0.07 -0.05 0.41 -0.75 4.63 4.31 1qn0A6 ASP 6 HB2 0.00 -0.06 0.21 -0.04 2.71 2.82 1qn0A6 ASP 6 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 1qn0A6 GLY 7 H 0.03 0.08 0.15 -0.55 8.43 8.14 1qn0A6 GLY 7 HA2 0.03 0.08 0.43 -0.51 4.01 4.03 1qn0A6 GLY 7 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1qn0A6 ALA 8 H 0.09 0.18 0.04 -0.55 8.40 8.17 1qn0A6 ALA 8 HA 0.08 0.15 0.72 -0.75 4.34 4.53 1qn0A6 ALA 8 HB3 0.19 0.02 0.05 -0.04 1.41 1.62 1qn0A6 LYS 9 H 0.04 0.21 0.21 -0.55 8.42 8.32 1qn0A6 LYS 9 HA 0.03 0.25 1.00 -0.75 4.32 4.85 1qn0A6 LYS 9 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1qn0A6 LYS 9 HB3 0.00 0.02 -0.09 -0.04 1.79 1.67 1qn0A6 LYS 9 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 1qn0A6 LYS 9 HG3 0.03 -0.02 -0.50 -0.04 1.46 0.93 1qn0A6 LYS 9 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1qn0A6 LYS 9 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1qn0A6 LYS 9 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 1qn0A6 LYS 9 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.87 1qn0A6 ILE 10 H -0.02 0.87 0.32 -0.55 8.25 8.87 1qn0A6 ILE 10 HA -0.34 0.12 0.98 -0.75 4.18 4.19 1qn0A6 ILE 10 HB -0.01 0.03 0.17 -0.04 1.89 2.04 1qn0A6 ILE 10 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.29 1qn0A6 ILE 10 HG13 0.03 -0.06 -0.42 -0.04 1.21 0.71 1qn0A6 ILE 10 HG23 -0.13 -0.03 -0.05 -0.04 0.93 0.68 1qn0A6 ILE 10 HD13 0.04 0.00 -0.16 -0.04 0.88 0.71 1qn0A6 ASP 11 H -0.73 0.20 -0.01 -0.55 8.40 7.32 1qn0A6 ASP 11 HA -0.08 0.15 0.67 -0.75 4.63 4.61 1qn0A6 ASP 11 HB2 -0.03 0.11 -0.12 -0.04 2.71 2.62 1qn0A6 ASP 11 HB3 -0.07 -0.02 -0.04 -0.04 2.70 2.54 1qn0A6 PHE 12 H 0.08 0.06 0.13 -0.55 8.34 8.06 1qn0A6 PHE 12 HA 0.03 0.25 0.96 -0.75 4.62 5.11 1qn0A6 PHE 12 HB2 0.10 0.01 0.07 -0.04 3.15 3.29 1qn0A6 PHE 12 HB3 -0.08 0.02 0.06 -0.04 3.06 3.02 1qn0A6 PHE 12 HD2 -0.37 0.11 -0.02 -0.04 7.28 6.95 1qn0A6 PHE 12 HE2 -0.25 0.05 -0.00 -0.04 7.38 7.13 1qn0A6 PHE 12 HZ -0.12 0.04 0.01 -0.04 7.32 7.21 1qn0A6 ILE 13 H 0.28 -0.01 0.12 -0.55 8.25 8.09 1qn0A6 ILE 13 HA 0.19 0.14 0.89 -0.75 4.18 4.64 1qn0A6 ILE 13 HB 0.24 -0.02 0.22 -0.04 1.89 2.30 1qn0A6 ILE 13 HG12 0.30 0.01 0.01 -0.04 1.49 1.77 1qn0A6 ILE 13 HG13 0.53 -0.11 -0.07 -0.04 1.21 1.52 1qn0A6 ILE 13 HG23 0.13 0.04 0.00 -0.04 0.93 1.05 1qn0A6 ILE 13 HD13 0.34 -0.00 -0.03 -0.04 0.88 1.15 1qn0A6 ALA 14 H 0.10 0.17 0.14 -0.55 8.40 8.26 1qn0A6 ALA 14 HA 0.07 0.06 0.35 -0.75 4.34 4.05 1qn0A6 ALA 14 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 1qn0A6 GLY 15 H 0.04 0.16 0.13 -0.55 8.43 8.22 1qn0A6 GLY 15 HA2 0.03 0.16 0.46 -0.51 4.01 4.15 1qn0A6 GLY 15 HA3 0.03 0.12 0.77 -0.51 4.01 4.42 1qn0A6 GLY 16 H 0.01 0.00 0.19 -0.55 8.43 8.08 1qn0A6 GLY 16 HA2 0.01 -0.00 0.36 -0.51 4.01 3.86 1qn0A6 GLY 16 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 1qn0A6 GLU 17 H 0.01 0.02 0.18 -0.55 8.60 8.26 1qn0A6 GLU 17 HA 0.01 0.17 0.59 -0.75 4.29 4.31 1qn0A6 GLU 17 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1qn0A6 GLU 17 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1qn0A6 GLU 17 HG2 0.00 0.05 0.03 -0.04 2.34 2.39 1qn0A6 GLU 17 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 1qn0A6 LYS 18 H 0.01 0.01 -0.05 -0.55 8.42 7.84 1qn0A6 LYS 18 HA 0.02 0.19 0.32 -0.75 4.32 4.10 1qn0A6 LYS 18 HB2 0.02 -0.01 0.13 -0.04 1.87 1.98 1qn0A6 LYS 18 HB3 0.01 0.18 -0.19 -0.04 1.79 1.76 1qn0A6 LYS 18 HG2 0.01 -0.04 -0.20 -0.04 1.46 1.19 1qn0A6 LYS 18 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.10 1qn0A6 LYS 18 HD2 0.01 -0.02 -0.17 -0.04 1.69 1.48 1qn0A6 LYS 18 HD3 0.02 0.07 -0.08 -0.04 1.68 1.64 1qn0A6 LYS 18 HE2 0.01 0.04 -0.05 -0.04 2.99 2.96 1qn0A6 LYS 18 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1qn0A6 ASN 19 H 0.02 0.30 0.06 -0.55 8.53 8.37 1qn0A6 ASN 19 HA 0.04 0.09 0.60 -0.75 4.76 4.73 1qn0A6 ASN 19 HB2 0.05 0.13 -0.15 -0.04 2.88 2.86 1qn0A6 ASN 19 HB3 0.04 -0.02 -0.04 -0.04 2.79 2.73 1qn0A6 ASN 19 HD21 0.03 0.04 0.08 -0.04 7.03 7.14 1qn0A6 ASN 19 HD22 0.02 0.02 -0.03 -0.04 7.74 7.72 1qn0A6 LEU 20 H 0.05 0.15 0.10 -0.55 8.37 8.13 1qn0A6 LEU 20 HA 0.06 0.07 0.56 -0.75 4.35 4.29 1qn0A6 LEU 20 HB2 0.09 -0.01 0.13 -0.04 1.64 1.81 1qn0A6 LEU 20 HB3 0.19 0.09 -0.01 -0.04 1.64 1.87 1qn0A6 LEU 20 HG -0.00 -0.07 -0.01 -0.04 1.64 1.52 1qn0A6 LEU 20 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.66 1qn0A6 LEU 20 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1qn0A6 THR 21 H 0.07 0.19 0.19 -0.55 8.28 8.18 1qn0A6 THR 21 HA 0.03 0.32 1.06 -0.75 4.39 5.04 1qn0A6 THR 21 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 1qn0A6 THR 21 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1qn0A6 VAL 22 H 0.02 0.41 0.30 -0.55 8.24 8.42 1qn0A6 VAL 22 HA 0.01 0.32 0.99 -0.75 4.13 4.69 1qn0A6 VAL 22 HB 0.00 -0.10 0.15 -0.04 2.12 2.13 1qn0A6 VAL 22 HG13 -0.02 0.00 -0.00 -0.04 0.97 0.91 1qn0A6 VAL 22 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.76 1qn0A6 VAL 23 H 0.03 0.29 0.28 -0.55 8.24 8.29 1qn0A6 VAL 23 HA 0.07 0.32 1.09 -0.75 4.13 4.85 1qn0A6 VAL 23 HB 0.03 0.02 0.16 -0.04 2.12 2.30 1qn0A6 VAL 23 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1qn0A6 VAL 23 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1qn0A6 PHE 24 H 0.19 0.64 0.29 -0.55 8.34 8.91 1qn0A6 PHE 24 HA 0.05 0.20 0.95 -0.75 4.62 5.07 1qn0A6 PHE 24 HB2 0.02 0.04 -0.19 -0.04 3.15 2.98 1qn0A6 PHE 24 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.98 1qn0A6 PHE 24 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 1qn0A6 PHE 24 HE2 -0.67 0.00 -0.11 -0.04 7.38 6.56 1qn0A6 PHE 24 HZ -0.50 0.03 -0.06 -0.04 7.32 6.74 1qn0A6 ASN 25 H -0.71 0.29 0.13 -0.55 8.53 7.70 1qn0A6 ASN 25 HA -0.01 0.18 1.04 -0.75 4.76 5.21 1qn0A6 ASN 25 HB2 -0.14 -0.07 -0.07 -0.04 2.88 2.56 1qn0A6 ASN 25 HB3 -0.06 -0.01 0.08 -0.04 2.79 2.76 1qn0A6 ASN 25 HD21 -0.03 -0.04 -0.45 -0.04 7.03 6.48 1qn0A6 ASN 25 HD22 -0.04 0.18 -0.21 -0.04 7.74 7.62 1qn0A6 HIS 26 H 0.18 0.30 0.02 -0.55 8.41 8.35 1qn0A6 HIS 26 HA 0.10 0.13 0.49 -0.75 4.63 4.59 1qn0A6 HIS 26 HB2 0.08 0.15 -0.04 -0.04 3.26 3.41 1qn0A6 HIS 26 HB3 0.08 0.04 -0.04 -0.04 3.20 3.24 1qn0A6 HIS 26 HD2 0.21 0.01 -0.00 -0.04 6.97 7.15 1qn0A6 HIS 26 HE1 0.20 0.01 -0.08 -0.04 7.75 7.84 1qn0A6 SER 27 H 0.03 0.03 -0.22 -0.55 8.46 7.75 1qn0A6 SER 27 HA 0.03 0.21 0.61 -0.75 4.49 4.59 1qn0A6 SER 27 HB2 -0.01 0.06 0.17 -0.04 3.95 4.13 1qn0A6 SER 27 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 1qn0A6 THR 28 H -0.09 0.15 -0.79 -0.55 8.28 7.00 1qn0A6 THR 28 HA -0.16 0.23 0.90 -0.75 4.39 4.61 1qn0A6 THR 28 HB -0.38 0.21 0.12 -0.04 4.32 4.24 1qn0A6 THR 28 HG23 -0.39 0.01 0.02 -0.04 1.22 0.81 1qn0A6 HIS 29 H -0.01 0.16 -0.02 -0.55 8.41 8.00 1qn0A6 HIS 29 HA -0.02 0.21 0.84 -0.75 4.63 4.90 1qn0A6 HIS 29 HB2 0.01 0.06 0.10 -0.04 3.26 3.40 1qn0A6 HIS 29 HB3 0.05 0.02 0.16 -0.04 3.20 3.38 1qn0A6 HIS 29 HD2 0.08 0.01 -0.04 -0.04 6.97 6.97 1qn0A6 HIS 29 HE1 -0.36 -0.02 0.02 -0.04 7.75 7.34 1qn0A6 LYS 30 H 0.01 0.11 -0.59 -0.55 8.42 7.39 1qn0A6 LYS 30 HA 0.09 0.14 0.36 -0.75 4.32 4.16 1qn0A6 LYS 30 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 1qn0A6 LYS 30 HB3 0.03 -0.00 0.04 -0.04 1.79 1.82 1qn0A6 LYS 30 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 1qn0A6 LYS 30 HG3 0.01 0.04 -0.35 -0.04 1.46 1.11 1qn0A6 LYS 30 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1qn0A6 LYS 30 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1qn0A6 LYS 30 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1qn0A6 LYS 30 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 1qn0A6 ASP 31 H 0.03 0.04 -0.69 -0.55 8.40 7.23 1qn0A6 ASP 31 HA 0.03 0.12 0.48 -0.75 4.63 4.51 1qn0A6 ASP 31 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 1qn0A6 ASP 31 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1qn0A6 VAL 32 H 0.10 0.88 -0.36 -0.55 8.24 8.31 1qn0A6 VAL 32 HA 0.07 0.08 0.95 -0.75 4.13 4.48 1qn0A6 VAL 32 HB 0.15 0.08 0.12 -0.04 2.12 2.43 1qn0A6 VAL 32 HG13 0.08 -0.04 -0.00 -0.04 0.97 0.96 1qn0A6 VAL 32 HG23 0.14 -0.03 -0.16 -0.04 0.95 0.85 1qn0A6 LYS 33 H 0.07 0.10 0.10 -0.55 8.42 8.14 1qn0A6 LYS 33 HA 0.09 0.11 0.34 -0.75 4.32 4.12 1qn0A6 LYS 33 HB2 0.07 0.00 0.03 -0.04 1.87 1.93 1qn0A6 LYS 33 HB3 0.07 -0.10 0.11 -0.04 1.79 1.84 1qn0A6 LYS 33 HG2 0.06 0.05 0.05 -0.04 1.46 1.58 1qn0A6 LYS 33 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 1qn0A6 LYS 33 HD2 0.06 -0.04 0.06 -0.04 1.69 1.72 1qn0A6 LYS 33 HD3 0.05 0.06 0.00 -0.04 1.68 1.74 1qn0A6 LYS 33 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 1qn0A6 LYS 33 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1qn0A6 CYS 34 H 0.14 0.14 0.20 -0.55 8.50 8.43 1qn0A6 CYS 34 HA 0.29 0.20 0.53 -0.75 4.58 4.84 1qn0A6 CYS 34 HB2 0.21 0.02 0.10 -0.04 2.97 3.25 1qn0A6 CYS 34 HB3 0.49 0.03 0.08 -0.04 2.97 3.53 1qn0A6 ASP 35 H 0.11 0.07 -0.01 -0.55 8.40 8.02 1qn0A6 ASP 35 HA 0.11 0.36 0.26 -0.75 4.63 4.62 1qn0A6 ASP 35 HB2 0.06 0.09 0.02 -0.04 2.71 2.84 1qn0A6 ASP 35 HB3 0.05 0.02 0.09 -0.04 2.70 2.81 1qn0A6 ASP 36 H 0.10 0.06 -1.23 -0.55 8.40 6.78 1qn0A6 ASP 36 HA 0.05 0.06 0.23 -0.75 4.63 4.21 1qn0A6 ASP 36 HB2 0.07 -0.11 -0.06 -0.04 2.71 2.57 1qn0A6 ASP 36 HB3 0.06 0.10 -0.17 -0.04 2.70 2.65 1qn0A6 CYS 37 H 0.07 0.28 -0.53 -0.55 8.50 7.77 1qn0A6 CYS 37 HA -0.02 0.21 0.85 -0.75 4.58 4.87 1qn0A6 CYS 37 HB2 -0.19 0.02 0.05 -0.04 2.97 2.80 1qn0A6 CYS 37 HB3 -0.21 -0.06 -0.02 -0.04 2.97 2.64 1qn0A6 HIS 38 H 0.07 0.57 0.18 -0.55 8.41 8.68 1qn0A6 HIS 38 HA 0.06 0.04 0.51 -0.75 4.63 4.49 1qn0A6 HIS 38 HB2 0.04 -0.07 0.06 -0.04 3.26 3.25 1qn0A6 HIS 38 HB3 -0.04 0.36 0.17 -0.04 3.20 3.64 1qn0A6 HIS 38 HD2 0.33 0.00 0.09 -0.04 6.97 7.35 1qn0A6 HIS 38 HE1 0.18 -0.01 -0.00 -0.04 7.75 7.88 1qn0A6 HIS 39 H 0.21 0.43 0.11 -0.55 8.41 8.61 1qn0A6 HIS 39 HA 0.03 0.12 0.60 -0.75 4.63 4.64 1qn0A6 HIS 39 HB2 0.03 -0.04 -0.00 -0.04 3.26 3.21 1qn0A6 HIS 39 HB3 0.03 0.11 -0.06 -0.04 3.20 3.23 1qn0A6 HIS 39 HD2 0.07 0.22 0.16 -0.04 6.97 7.38 1qn0A6 HIS 39 HE1 0.06 -0.02 -0.00 -0.04 7.75 7.75 1qn0A6 GLN 40 H -1.21 0.08 0.07 -0.55 8.47 6.86 1qn0A6 GLN 40 HA -0.22 0.26 0.80 -0.75 4.36 4.43 1qn0A6 GLN 40 HB2 -1.08 -0.06 0.10 -0.04 2.15 1.07 1qn0A6 GLN 40 HB3 -0.28 -0.02 -0.03 -0.04 2.02 1.65 1qn0A6 GLN 40 HG2 -0.06 -0.02 -0.03 -0.04 2.40 2.24 1qn0A6 GLN 40 HG3 -0.11 0.06 -0.08 -0.04 2.39 2.22 1qn0A6 GLN 40 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1qn0A6 GLN 40 HE22 -0.06 0.06 0.03 -0.04 7.69 7.68 1qn0A6 PRO 41 HA -0.07 0.06 0.34 -0.51 4.44 4.26 1qn0A6 PRO 41 HB2 -0.09 -0.15 -0.75 -0.04 2.28 1.26 1qn0A6 PRO 41 HB3 -0.12 0.04 -0.29 -0.04 2.02 1.60 1qn0A6 PRO 41 HG2 -0.07 0.02 -0.04 -0.04 2.03 1.90 1qn0A6 PRO 41 HG3 -0.08 0.01 -0.08 -0.04 2.03 1.85 1qn0A6 PRO 41 HD2 -0.09 0.05 0.10 -0.04 3.68 3.69 1qn0A6 PRO 41 HD3 -0.09 0.49 0.17 -0.04 3.65 4.18 1qn0A6 GLY 42 H -0.05 0.13 0.02 -0.55 8.43 7.99 1qn0A6 GLY 42 HA2 -0.05 -0.08 0.29 -0.51 4.01 3.66 1qn0A6 GLY 42 HA3 -0.06 0.11 0.25 -0.51 4.01 3.80 1qn0A6 ASP 43 H -0.03 -0.07 -0.05 -0.55 8.40 7.70 1qn0A6 ASP 43 HA -0.03 0.28 0.95 -0.75 4.63 5.07 1qn0A6 ASP 43 HB2 -0.03 -0.10 0.03 -0.04 2.71 2.58 1qn0A6 ASP 43 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.61 1qn0A6 LYS 44 H -0.03 0.04 -0.02 -0.55 8.42 7.85 1qn0A6 LYS 44 HA -0.05 0.25 0.67 -0.75 4.32 4.43 1qn0A6 LYS 44 HB2 0.01 0.09 0.02 -0.04 1.87 1.95 1qn0A6 LYS 44 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 1qn0A6 LYS 44 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1qn0A6 LYS 44 HG3 -0.02 0.07 -0.73 -0.04 1.46 0.74 1qn0A6 LYS 44 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1qn0A6 LYS 44 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1qn0A6 LYS 44 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1qn0A6 LYS 44 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 1qn0A6 GLN 45 H -0.15 0.18 0.09 -0.55 8.47 8.05 1qn0A6 GLN 45 HA -0.24 0.12 0.25 -0.75 4.36 3.73 1qn0A6 GLN 45 HB2 -0.29 0.02 0.12 -0.04 2.15 1.96 1qn0A6 GLN 45 HB3 -0.65 -0.03 0.06 -0.04 2.02 1.36 1qn0A6 GLN 45 HG2 -0.71 -0.04 -0.04 -0.04 2.40 1.57 1qn0A6 GLN 45 HG3 -1.20 0.02 -0.22 -0.04 2.39 0.95 1qn0A6 GLN 45 HE21 -0.14 -0.13 -0.04 -0.04 6.97 6.62 1qn0A6 GLN 45 HE22 -0.06 0.03 0.03 -0.04 7.69 7.65 1qn0A6 TYR 46 H -0.14 -0.03 -0.76 -0.55 8.29 6.81 1qn0A6 TYR 46 HA -0.23 0.18 0.92 -0.75 4.56 4.68 1qn0A6 TYR 46 HB2 -0.15 -0.03 0.02 -0.04 3.06 2.86 1qn0A6 TYR 46 HB3 -0.34 0.03 -0.01 -0.04 2.98 2.61 1qn0A6 TYR 46 HD2 -0.81 0.01 -0.06 -0.04 7.15 6.25 1qn0A6 TYR 46 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.69 1qn0A6 ALA 47 H 0.15 0.33 0.16 -0.55 8.40 8.49 1qn0A6 ALA 47 HA 0.02 0.14 0.65 -0.75 4.34 4.39 1qn0A6 ALA 47 HB3 -0.02 0.07 0.07 -0.04 1.41 1.49 1qn0A6 GLY 48 H -0.05 0.09 0.16 -0.55 8.43 8.08 1qn0A6 GLY 48 HA2 -0.17 0.02 0.30 -0.51 4.01 3.65 1qn0A6 GLY 48 HA3 -0.12 0.11 0.55 -0.51 4.01 4.05 1qn0A6 CYS 49 H -0.32 0.14 0.20 -0.55 8.50 7.98 1qn0A6 CYS 49 HA 0.02 0.22 0.60 -0.75 4.58 4.67 1qn0A6 CYS 49 HB2 -0.82 -0.02 0.10 -0.04 2.97 2.18 1qn0A6 CYS 49 HB3 0.05 0.05 0.10 -0.04 2.97 3.13 1qn0A6 THR 50 H -0.56 0.02 -0.05 -0.55 8.28 7.14 1qn0A6 THR 50 HA -0.13 0.34 0.11 -0.75 4.39 3.96 1qn0A6 THR 50 HB -0.29 0.01 0.11 -0.04 4.32 4.10 1qn0A6 THR 50 HG23 -1.10 -0.01 -0.00 -0.04 1.22 0.07 1qn0A6 THR 51 H -0.15 0.16 -1.12 -0.55 8.28 6.62 1qn0A6 THR 51 HA -0.12 0.02 0.35 -0.75 4.39 3.88 1qn0A6 THR 51 HB -0.09 0.14 -0.06 -0.04 4.32 4.28 1qn0A6 THR 51 HG23 -0.07 -0.01 0.04 -0.04 1.22 1.13 1qn0A6 ASP 52 H -0.07 0.06 0.11 -0.55 8.40 7.96 1qn0A6 ASP 52 HA -0.05 0.06 0.35 -0.75 4.63 4.24 1qn0A6 ASP 52 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 1qn0A6 ASP 52 HB3 -0.04 0.06 -0.05 -0.04 2.70 2.63 1qn0A6 GLY 53 H -0.04 0.12 0.16 -0.55 8.43 8.12 1qn0A6 GLY 53 HA2 -0.04 0.05 0.36 -0.51 4.01 3.86 1qn0A6 GLY 53 HA3 -0.04 -0.00 0.34 -0.51 4.01 3.80 1qn0A6 CYS 54 H -0.07 0.06 -0.53 -0.55 8.50 7.41 1qn0A6 CYS 54 HA -0.21 0.17 0.79 -0.75 4.58 4.58 1qn0A6 CYS 54 HB2 -0.10 0.13 -0.03 -0.04 2.97 2.93 1qn0A6 CYS 54 HB3 -0.21 -0.04 0.15 -0.04 2.97 2.82 1qn0A6 HIS 55 H -0.12 0.43 0.17 -0.55 8.41 8.34 1qn0A6 HIS 55 HA 0.09 0.13 0.65 -0.75 4.63 4.74 1qn0A6 HIS 55 HB2 0.12 0.06 0.04 -0.04 3.26 3.44 1qn0A6 HIS 55 HB3 0.26 -0.10 -0.22 -0.04 3.20 3.09 1qn0A6 HIS 55 HD2 0.12 0.03 0.17 -0.04 6.97 7.25 1qn0A6 HIS 55 HE1 0.10 0.01 0.06 -0.04 7.75 7.88 1qn0A6 ASN 56 H -0.00 0.29 -0.87 -0.55 8.53 7.40 1qn0A6 ASN 56 HA -0.04 0.11 0.51 -0.75 4.76 4.59 1qn0A6 ASN 56 HB2 -0.05 0.17 -0.51 -0.04 2.88 2.45 1qn0A6 ASN 56 HB3 -0.02 -0.09 0.06 -0.04 2.79 2.69 1qn0A6 ASN 56 HD21 -0.05 -0.11 -0.12 -0.04 7.03 6.71 1qn0A6 ASN 56 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.61 1qn0A6 ILE 57 H 0.13 0.53 -0.13 -0.55 8.25 8.22 1qn0A6 ILE 57 HA 0.07 0.15 0.84 -0.75 4.18 4.49 1qn0A6 ILE 57 HB 0.16 -0.08 0.03 -0.04 1.89 1.96 1qn0A6 ILE 57 HG12 0.08 -0.03 -0.94 -0.04 1.49 0.56 1qn0A6 ILE 57 HG13 0.10 -0.20 -0.62 -0.04 1.21 0.45 1qn0A6 ILE 57 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 1qn0A6 ILE 57 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.78 1qn0A6 LEU 58 H 0.06 0.25 0.00 -0.55 8.37 8.14 1qn0A6 LEU 58 HA 0.17 0.17 0.80 -0.75 4.35 4.73 1qn0A6 LEU 58 HB2 0.06 0.03 0.10 -0.04 1.64 1.78 1qn0A6 LEU 58 HB3 0.09 0.03 0.23 -0.04 1.64 1.96 1qn0A6 LEU 58 HG 0.03 -0.04 -0.14 -0.04 1.64 1.46 1qn0A6 LEU 58 HD13 0.04 0.04 0.05 -0.04 0.93 1.01 1qn0A6 LEU 58 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1qn0A6 ASP 59 H 0.08 0.05 -0.56 -0.55 8.40 7.42 1qn0A6 ASP 59 HA 0.03 0.27 0.95 -0.75 4.63 5.12 1qn0A6 ASP 59 HB2 0.03 -0.10 0.01 -0.04 2.71 2.61 1qn0A6 ASP 59 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1qn0A6 LYS 60 H 0.02 0.21 -0.18 -0.55 8.42 7.91 1qn0A6 LYS 60 HA -0.09 -0.11 0.26 -0.75 4.32 3.62 1qn0A6 LYS 60 HB2 -0.03 0.05 0.07 -0.04 1.87 1.91 1qn0A6 LYS 60 HB3 -0.17 0.07 -0.03 -0.04 1.79 1.62 1qn0A6 LYS 60 HG2 -1.08 -0.22 0.13 -0.04 1.46 0.25 1qn0A6 LYS 60 HG3 -0.14 0.02 0.04 -0.04 1.46 1.34 1qn0A6 LYS 60 HD2 -0.31 0.03 0.02 -0.04 1.69 1.38 1qn0A6 LYS 60 HD3 -0.23 0.03 -0.02 -0.04 1.68 1.42 1qn0A6 LYS 60 HE2 -0.55 0.04 -0.12 -0.04 2.99 2.32 1qn0A6 LYS 60 HE3 -1.45 -0.02 0.02 -0.04 2.99 1.51 1qn0A6 ALA 61 H -0.46 0.02 0.15 -0.55 8.40 7.56 1qn0A6 ALA 61 HA -0.19 0.01 0.37 -0.75 4.34 3.76 1qn0A6 ALA 61 HB3 -0.16 0.06 0.02 -0.04 1.41 1.30 1qn0A6 ASP 62 H -0.03 -0.10 0.04 -0.55 8.40 7.76 1qn0A6 ASP 62 HA -0.01 0.30 0.89 -0.75 4.63 5.05 1qn0A6 ASP 62 HB2 0.02 0.41 -0.05 -0.04 2.71 3.04 1qn0A6 ASP 62 HB3 0.04 -0.16 -0.08 -0.04 2.70 2.46 1qn0A6 LYS 63 H 0.02 0.20 0.03 -0.55 8.42 8.11 1qn0A6 LYS 63 HA 0.02 0.19 0.95 -0.75 4.32 4.73 1qn0A6 LYS 63 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 1qn0A6 LYS 63 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1qn0A6 LYS 63 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1qn0A6 LYS 63 HG3 0.01 0.12 -0.31 -0.04 1.46 1.24 1qn0A6 LYS 63 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1qn0A6 LYS 63 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1qn0A6 LYS 63 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 1qn0A6 LYS 63 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.89 1qn0A6 SER 64 H 0.05 0.34 0.01 -0.55 8.46 8.31 1qn0A6 SER 64 HA 0.04 0.15 0.41 -0.75 4.49 4.33 1qn0A6 SER 64 HB2 0.05 -0.05 -0.33 -0.04 3.95 3.57 1qn0A6 SER 64 HB3 0.05 -0.19 -0.02 -0.04 3.93 3.73 1qn0A6 VAL 65 H 0.05 0.26 0.12 -0.55 8.24 8.12 1qn0A6 VAL 65 HA 0.09 0.14 0.62 -0.75 4.13 4.23 1qn0A6 VAL 65 HB 0.05 0.01 0.09 -0.04 2.12 2.23 1qn0A6 VAL 65 HG13 0.04 0.03 -0.02 -0.04 0.97 0.98 1qn0A6 VAL 65 HG23 0.10 0.02 0.11 -0.04 0.95 1.14 1qn0A6 ASN 66 H 0.10 -0.04 -0.62 -0.55 8.53 7.42 1qn0A6 ASN 66 HA 0.17 0.28 0.65 -0.75 4.76 5.10 1qn0A6 ASN 66 HB2 0.07 -0.08 -0.12 -0.04 2.88 2.71 1qn0A6 ASN 66 HB3 0.05 0.19 0.14 -0.04 2.79 3.13 1qn0A6 ASN 66 HD21 -0.08 0.17 -0.21 -0.04 7.03 6.87 1qn0A6 ASN 66 HD22 -0.03 -0.02 -0.16 -0.04 7.74 7.50 1qn0A6 SER 67 H 0.16 0.21 -0.38 -0.55 8.46 7.90 1qn0A6 SER 67 HA 0.19 0.14 0.47 -0.75 4.49 4.53 1qn0A6 SER 67 HB2 0.17 -0.24 0.03 -0.04 3.95 3.86 1qn0A6 SER 67 HB3 0.11 0.05 0.01 -0.04 3.93 4.07 1qn0A6 TRP 68 H 0.35 0.34 0.19 -0.55 7.97 8.30 1qn0A6 TRP 68 HA 0.01 0.19 0.74 -0.75 4.62 4.81 1qn0A6 TRP 68 HB2 0.09 0.22 0.12 -0.04 3.23 3.62 1qn0A6 TRP 68 HB3 0.11 0.14 0.19 -0.04 3.23 3.63 1qn0A6 TRP 68 HD1 0.20 0.01 0.01 -0.04 7.22 7.40 1qn0A6 TRP 68 HE1 0.25 -0.07 0.03 -0.04 10.20 10.38 1qn0A6 TRP 68 HE3 -0.08 0.07 0.02 -0.04 7.59 7.56 1qn0A6 TRP 68 HZ2 0.07 0.01 -0.01 -0.04 7.44 7.47 1qn0A6 TRP 68 HZ3 -0.10 0.07 -0.01 -0.04 7.13 7.05 1qn0A6 TRP 68 HH2 -0.08 0.04 -0.02 -0.04 7.19 7.10 1qn0A6 TYR 69 H 0.18 -0.05 -0.42 -0.55 8.29 7.45 1qn0A6 TYR 69 HA -0.16 0.28 0.87 -0.75 4.56 4.80 1qn0A6 TYR 69 HB2 0.01 0.08 -0.04 -0.04 3.06 3.08 1qn0A6 TYR 69 HB3 0.02 -0.08 0.03 -0.04 2.98 2.91 1qn0A6 TYR 69 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.98 1qn0A6 TYR 69 HE2 -0.20 0.06 0.03 -0.04 6.85 6.70 1qn0A6 LYS 70 H 0.06 0.07 -0.13 -0.55 8.42 7.86 1qn0A6 LYS 70 HA 0.03 0.26 0.79 -0.75 4.32 4.64 1qn0A6 LYS 70 HB2 0.12 -0.04 0.03 -0.04 1.87 1.94 1qn0A6 LYS 70 HB3 0.05 0.10 0.07 -0.04 1.79 1.97 1qn0A6 LYS 70 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 1qn0A6 LYS 70 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 1qn0A6 LYS 70 HD2 0.02 0.05 -0.10 -0.04 1.69 1.62 1qn0A6 LYS 70 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1qn0A6 LYS 70 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.95 1qn0A6 LYS 70 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 1qn0A6 VAL 71 H -0.09 0.21 0.04 -0.55 8.24 7.85 1qn0A6 VAL 71 HA -0.12 0.17 0.40 -0.75 4.13 3.82 1qn0A6 VAL 71 HB -0.20 0.07 0.14 -0.04 2.12 2.09 1qn0A6 VAL 71 HG13 -0.13 0.06 0.07 -0.04 0.97 0.93 1qn0A6 VAL 71 HG23 -0.21 0.04 -0.02 -0.04 0.95 0.72 1qn0A6 VAL 72 H -0.34 -0.15 -1.13 -0.55 8.24 6.08 1qn0A6 VAL 72 HA -0.45 0.13 0.87 -0.75 4.13 3.93 1qn0A6 VAL 72 HB -0.74 -0.03 -0.10 -0.04 2.12 1.21 1qn0A6 VAL 72 HG13 -0.84 0.02 -0.15 -0.04 0.97 -0.04 1qn0A6 VAL 72 HG23 -1.14 0.04 -0.18 -0.04 0.95 -0.37 1qn0A6 HIS 73 H -0.33 0.16 -0.24 -0.55 8.41 7.46 1qn0A6 HIS 73 HA -0.22 0.18 0.63 -0.75 4.63 4.47 1qn0A6 HIS 73 HB2 -0.46 0.10 0.20 -0.04 3.26 3.06 1qn0A6 HIS 73 HB3 -0.23 -0.01 0.18 -0.04 3.20 3.09 1qn0A6 HIS 73 HD2 -0.15 0.04 -0.06 -0.04 6.97 6.77 1qn0A6 HIS 73 HE1 -0.39 -0.01 0.02 -0.04 7.75 7.32 1qn0A6 ASP 74 H -0.17 0.03 -0.81 -0.55 8.40 6.91 1qn0A6 ASP 74 HA -0.03 -0.03 0.57 -0.75 4.63 4.38 1qn0A6 ASP 74 HB2 -0.11 -0.06 0.09 -0.04 2.71 2.59 1qn0A6 ASP 74 HB3 -0.06 0.10 0.06 -0.04 2.70 2.76 1qn0A6 ALA 75 H -0.01 0.22 0.26 -0.55 8.40 8.32 1qn0A6 ALA 75 HA -0.03 0.08 0.51 -0.75 4.34 4.14 1qn0A6 ALA 75 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1qn0A6 LYS 76 H -0.02 -0.00 -0.23 -0.55 8.42 7.62 1qn0A6 LYS 76 HA -0.01 0.13 0.82 -0.75 4.32 4.51 1qn0A6 LYS 76 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.79 1qn0A6 LYS 76 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 1qn0A6 LYS 76 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 1qn0A6 LYS 76 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1qn0A6 LYS 76 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1qn0A6 LYS 76 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1qn0A6 LYS 76 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1qn0A6 LYS 76 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1qn0A6 GLY 77 H -0.01 0.05 0.08 -0.55 8.43 8.00 1qn0A6 GLY 77 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1qn0A6 GLY 77 HA3 -0.02 0.09 0.29 -0.51 4.01 3.86 1qn0A6 GLY 78 H -0.01 0.23 0.12 -0.55 8.43 8.22 1qn0A6 GLY 78 HA2 -0.02 0.20 0.67 -0.51 4.01 4.35 1qn0A6 GLY 78 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.75 1qn0A6 ALA 79 H -0.02 0.14 0.15 -0.55 8.40 8.12 1qn0A6 ALA 79 HA -0.02 0.02 0.36 -0.75 4.34 3.95 1qn0A6 ALA 79 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 1qn0A6 LYS 80 H -0.05 0.09 -0.64 -0.55 8.42 7.27 1qn0A6 LYS 80 HA -0.03 0.10 0.56 -0.75 4.32 4.20 1qn0A6 LYS 80 HB2 -0.05 0.14 0.05 -0.04 1.87 1.97 1qn0A6 LYS 80 HB3 -0.03 0.05 0.06 -0.04 1.79 1.82 1qn0A6 LYS 80 HG2 -0.10 -0.21 -0.45 -0.04 1.46 0.65 1qn0A6 LYS 80 HG3 -0.12 0.01 -0.07 -0.04 1.46 1.24 1qn0A6 LYS 80 HD2 -0.09 0.03 -0.11 -0.04 1.69 1.48 1qn0A6 LYS 80 HD3 -0.42 -0.09 -0.06 -0.04 1.68 1.07 1qn0A6 LYS 80 HE2 -0.10 -0.01 -0.00 -0.04 2.99 2.83 1qn0A6 LYS 80 HE3 -0.04 0.14 -0.03 -0.04 2.99 3.02 1qn0A6 PRO 81 HA -0.04 0.09 0.42 -0.51 4.44 4.40 1qn0A6 PRO 81 HB2 -0.02 -0.13 0.18 -0.04 2.28 2.26 1qn0A6 PRO 81 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 1qn0A6 PRO 81 HG2 -0.02 0.09 0.00 -0.04 2.03 2.06 1qn0A6 PRO 81 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1qn0A6 PRO 81 HD2 -0.02 0.19 0.21 -0.04 3.68 4.01 1qn0A6 PRO 81 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1qn0A6 THR 82 H -0.06 -0.12 0.25 -0.55 8.28 7.79 1qn0A6 THR 82 HA -0.12 0.34 0.82 -0.75 4.39 4.67 1qn0A6 THR 82 HB -0.19 0.01 0.17 -0.04 4.32 4.27 1qn0A6 THR 82 HG23 -0.10 0.14 -0.20 -0.04 1.22 1.02 1qn0A6 CYS 83 H -0.26 0.38 0.28 -0.55 8.50 8.35 1qn0A6 CYS 83 HA -0.38 0.08 0.54 -0.75 4.58 4.08 1qn0A6 CYS 83 HB2 -0.42 0.12 0.09 -0.04 2.97 2.73 1qn0A6 CYS 83 HB3 -0.46 0.01 0.17 -0.04 2.97 2.65 1qn0A6 ILE 84 H -0.17 -0.09 -0.42 -0.55 8.25 7.02 1qn0A6 ILE 84 HA -0.07 0.26 0.85 -0.75 4.18 4.46 1qn0A6 ILE 84 HB -0.11 0.07 -0.14 -0.04 1.89 1.67 1qn0A6 ILE 84 HG12 -0.22 0.06 -0.26 -0.04 1.49 1.03 1qn0A6 ILE 84 HG13 -0.09 -0.05 -0.09 -0.04 1.21 0.93 1qn0A6 ILE 84 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.65 1qn0A6 ILE 84 HD13 -0.02 0.04 -0.01 -0.04 0.88 0.84 1qn0A6 SER 85 H -0.07 0.04 -0.02 -0.55 8.46 7.86 1qn0A6 SER 85 HA -0.01 0.16 0.32 -0.75 4.49 4.21 1qn0A6 SER 85 HB2 -0.04 0.11 0.18 -0.04 3.95 4.16 1qn0A6 SER 85 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.99 1qn0A6 CYS 86 H -0.01 0.32 -0.01 -0.55 8.50 8.25 1qn0A6 CYS 86 HA 0.04 0.08 0.39 -0.75 4.58 4.34 1qn0A6 CYS 86 HB2 0.04 0.05 0.12 -0.04 2.97 3.13 1qn0A6 CYS 86 HB3 0.13 0.02 0.05 -0.04 2.97 3.13 1qn0A6 HIS 87 H 0.17 0.17 -0.40 -0.55 8.41 7.81 1qn0A6 HIS 87 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 1qn0A6 HIS 87 HB2 -0.03 0.13 -0.02 -0.04 3.26 3.31 1qn0A6 HIS 87 HB3 -0.02 -0.13 -0.17 -0.04 3.20 2.84 1qn0A6 HIS 87 HD2 0.06 -0.12 -0.04 -0.04 6.97 6.82 1qn0A6 HIS 87 HE1 0.04 -0.03 0.07 -0.04 7.75 7.78 1qn0A6 LYS 88 H 0.07 0.60 -0.69 -0.55 8.42 7.85 1qn0A6 LYS 88 HA 0.03 -0.05 0.32 -0.75 4.32 3.86 1qn0A6 LYS 88 HB2 0.02 0.19 0.23 -0.04 1.87 2.27 1qn0A6 LYS 88 HB3 0.01 -0.08 -0.05 -0.04 1.79 1.63 1qn0A6 LYS 88 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 1qn0A6 LYS 88 HG3 0.02 0.03 -0.03 -0.04 1.46 1.43 1qn0A6 LYS 88 HD2 -0.01 -0.08 -0.19 -0.04 1.69 1.37 1qn0A6 LYS 88 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1qn0A6 LYS 88 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1qn0A6 LYS 88 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1qn0A6 ASP 89 H 0.03 0.49 -0.03 -0.55 8.40 8.34 1qn0A6 ASP 89 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 1qn0A6 ASP 89 HB2 0.02 0.03 0.21 -0.04 2.71 2.92 1qn0A6 ASP 89 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1qn0A6 LYS 90 H 0.01 0.44 -0.31 -0.55 8.42 8.01 1qn0A6 LYS 90 HA -0.02 0.02 0.41 -0.75 4.32 3.97 1qn0A6 LYS 90 HB2 -0.05 0.12 0.12 -0.04 1.87 2.02 1qn0A6 LYS 90 HB3 -0.08 -0.07 -0.01 -0.04 1.79 1.60 1qn0A6 LYS 90 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.36 1qn0A6 LYS 90 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.27 1qn0A6 LYS 90 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1qn0A6 LYS 90 HD3 -0.04 0.01 0.06 -0.04 1.68 1.67 1qn0A6 LYS 90 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1qn0A6 LYS 90 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1qn0A6 ALA 91 H -0.00 0.54 -0.23 -0.55 8.40 8.16 1qn0A6 ALA 91 HA -0.02 -0.02 0.61 -0.75 4.34 4.16 1qn0A6 ALA 91 HB3 -0.01 -0.01 -0.18 -0.04 1.41 1.18 1qn0A6 GLY 92 H -0.01 0.37 -0.97 -0.55 8.43 7.28 1qn0A6 GLY 92 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 1qn0A6 GLY 92 HA3 -0.00 0.05 0.54 -0.51 4.01 4.09 1qn0A6 ASP 93 H -0.00 0.46 -0.48 -0.55 8.40 7.83 1qn0A6 ASP 93 HA -0.00 0.01 0.29 -0.75 4.63 4.18 1qn0A6 ASP 93 HB2 -0.01 -0.09 -0.01 -0.04 2.71 2.56 1qn0A6 ASP 93 HB3 -0.00 0.20 0.39 -0.04 2.70 3.25 1qn0A6 ASP 94 H -0.01 0.24 -0.06 -0.55 8.40 8.02 1qn0A6 ASP 94 HA -0.01 0.11 0.59 -0.75 4.63 4.57 1qn0A6 ASP 94 HB2 -0.01 0.11 0.10 -0.04 2.71 2.86 1qn0A6 ASP 94 HB3 -0.02 0.09 0.16 -0.04 2.70 2.89 1qn0A6 LYS 95 H -0.01 0.19 0.25 -0.55 8.42 8.30 1qn0A6 LYS 95 HA -0.00 0.21 0.53 -0.75 4.32 4.30 1qn0A6 LYS 95 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.95 1qn0A6 LYS 95 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1qn0A6 LYS 95 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1qn0A6 LYS 95 HG3 -0.00 0.10 0.05 -0.04 1.46 1.57 1qn0A6 LYS 95 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1qn0A6 LYS 95 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1qn0A6 LYS 95 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1qn0A6 LYS 95 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1qn0A6 GLU 96 H -0.01 0.08 0.01 -0.55 8.60 8.14 1qn0A6 GLU 96 HA -0.01 0.17 0.38 -0.75 4.29 4.07 1qn0A6 GLU 96 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1qn0A6 GLU 96 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 1qn0A6 GLU 96 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1qn0A6 GLU 96 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1qn0A6 LEU 97 H -0.01 0.04 -0.64 -0.55 8.37 7.21 1qn0A6 LEU 97 HA -0.03 0.11 0.46 -0.75 4.35 4.13 1qn0A6 LEU 97 HB2 -0.02 -0.09 0.03 -0.04 1.64 1.51 1qn0A6 LEU 97 HB3 -0.02 0.17 0.02 -0.04 1.64 1.77 1qn0A6 LEU 97 HG -0.04 0.21 -0.13 -0.04 1.64 1.63 1qn0A6 LEU 97 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1qn0A6 LEU 97 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1qn0A6 LYS 98 H -0.01 0.32 -0.53 -0.55 8.42 7.64 1qn0A6 LYS 98 HA 0.00 0.02 0.61 -0.75 4.32 4.20 1qn0A6 LYS 98 HB2 -0.00 0.18 0.18 -0.04 1.87 2.18 1qn0A6 LYS 98 HB3 0.00 0.11 0.19 -0.04 1.79 2.06 1qn0A6 LYS 98 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1qn0A6 LYS 98 HG3 0.01 -0.11 0.13 -0.04 1.46 1.45 1qn0A6 LYS 98 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1qn0A6 LYS 98 HD3 0.01 0.13 0.05 -0.04 1.68 1.83 1qn0A6 LYS 98 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1qn0A6 LYS 98 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1qn0A6 LYS 99 H -0.01 0.20 -1.10 -0.55 8.42 6.96 1qn0A6 LYS 99 HA 0.01 0.07 0.63 -0.75 4.32 4.28 1qn0A6 LYS 99 HB2 -0.00 0.07 0.02 -0.04 1.87 1.92 1qn0A6 LYS 99 HB3 0.00 0.04 0.21 -0.04 1.79 2.00 1qn0A6 LYS 99 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1qn0A6 LYS 99 HG3 0.01 0.22 -0.35 -0.04 1.46 1.29 1qn0A6 LYS 99 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.55 1qn0A6 LYS 99 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1qn0A6 LYS 99 HE2 0.00 0.05 -0.05 -0.04 2.99 2.96 1qn0A6 LYS 99 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.86 1qn0A6 LYS 100 H 0.00 -0.17 0.00 -0.55 8.42 7.70 1qn0A6 LYS 100 HA 0.00 0.07 0.60 -0.75 4.32 4.24 1qn0A6 LYS 100 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.82 1qn0A6 LYS 100 HB3 -0.02 0.23 0.16 -0.04 1.79 2.13 1qn0A6 LYS 100 HG2 -0.02 -0.08 -0.39 -0.04 1.46 0.93 1qn0A6 LYS 100 HG3 -0.04 0.00 0.12 -0.04 1.46 1.50 1qn0A6 LYS 100 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.53 1qn0A6 LYS 100 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1qn0A6 LYS 100 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1qn0A6 LYS 100 HE3 -0.02 0.24 -0.06 -0.04 2.99 3.11 1qn0A6 LEU 101 H -0.02 0.32 0.25 -0.55 8.37 8.37 1qn0A6 LEU 101 HA 0.05 0.18 0.79 -0.75 4.35 4.62 1qn0A6 LEU 101 HB2 -0.07 0.12 0.11 -0.04 1.64 1.76 1qn0A6 LEU 101 HB3 -0.52 0.01 0.12 -0.04 1.64 1.21 1qn0A6 LEU 101 HG -0.13 0.06 0.09 -0.04 1.64 1.62 1qn0A6 LEU 101 HD13 -0.31 0.02 0.02 -0.04 0.93 0.61 1qn0A6 LEU 101 HD23 -0.20 -0.03 -0.19 -0.04 0.89 0.43 1qn0A6 THR 102 H 0.03 -0.10 0.01 -0.55 8.28 7.68 1qn0A6 THR 102 HA 0.05 0.28 0.75 -0.75 4.39 4.71 1qn0A6 THR 102 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1qn0A6 THR 102 HG23 0.06 0.02 -0.30 -0.04 1.22 0.96 1qn0A6 GLY 103 H 0.03 -0.21 -0.40 -0.55 8.43 7.31 1qn0A6 GLY 103 HA2 0.03 0.05 -0.05 -0.51 4.01 3.53 1qn0A6 GLY 103 HA3 0.03 0.14 0.33 -0.51 4.01 4.01 1qn0A6 CYS 104 H 0.04 0.16 0.19 -0.55 8.50 8.34 1qn0A6 CYS 104 HA 0.12 0.07 0.32 -0.75 4.58 4.33 1qn0A6 CYS 104 HB2 0.03 -0.02 0.19 -0.04 2.97 3.14 1qn0A6 CYS 104 HB3 0.03 -0.00 -0.01 -0.04 2.97 2.95 1qn0A6 LYS 105 H 0.04 0.14 -0.04 -0.55 8.42 8.01 1qn0A6 LYS 105 HA 0.08 0.22 0.96 -0.75 4.32 4.82 1qn0A6 LYS 105 HB2 0.01 0.01 -0.06 -0.04 1.87 1.79 1qn0A6 LYS 105 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 1qn0A6 LYS 105 HG2 0.03 0.06 -0.21 -0.04 1.46 1.29 1qn0A6 LYS 105 HG3 0.02 0.11 0.05 -0.04 1.46 1.59 1qn0A6 LYS 105 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1qn0A6 LYS 105 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1qn0A6 LYS 105 HE2 0.00 0.08 -0.01 -0.04 2.99 3.03 1qn0A6 LYS 105 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1qn0A6 GLY 106 H 0.07 0.38 0.28 -0.55 8.43 8.61 1qn0A6 GLY 106 HA2 0.03 0.05 0.53 -0.51 4.01 4.11 1qn0A6 GLY 106 HA3 0.03 -0.03 0.41 -0.51 4.01 3.91 1qn0A6 SER 107 H 0.06 0.28 -0.12 -0.55 8.46 8.14 1qn0A6 SER 107 HA 0.02 0.33 0.86 -0.75 4.49 4.94 1qn0A6 SER 107 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.92 1qn0A6 SER 107 HB3 0.04 0.01 -0.34 -0.04 3.93 3.61 1qn0A6 ALA 108 H 0.00 0.54 0.28 -0.55 8.40 8.67 1qn0A6 ALA 108 HA -0.00 0.10 0.46 -0.75 4.34 4.14 1qn0A6 ALA 108 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1qn0A6 CYS 109 H -0.04 -0.09 -0.54 -0.55 8.50 7.29 1qn0A6 CYS 109 HA -0.09 0.18 0.90 -0.75 4.58 4.81 1qn0A6 CYS 109 HB2 -0.22 0.03 -0.02 -0.04 2.97 2.72 1qn0A6 CYS 109 HB3 -0.46 -0.03 -0.05 -0.04 2.97 2.39 1qn0A6 HIS 110 H -0.02 -0.02 -0.18 -0.55 8.41 7.65 1qn0A6 HIS 110 HA 0.02 0.27 0.90 -0.75 4.63 5.07 1qn0A6 HIS 110 HB2 0.03 0.12 0.21 -0.04 3.26 3.58 1qn0A6 HIS 110 HB3 0.02 -0.05 0.13 -0.04 3.20 3.26 1qn0A6 HIS 110 HD2 0.05 0.18 0.03 -0.04 6.97 7.19 1qn0A6 HIS 110 HE1 0.06 -0.04 -0.09 -0.04 7.75 7.64 1qn0A6 PRO 111 HA 0.04 0.07 0.62 -0.51 4.44 4.66 1qn0A6 PRO 111 HB2 0.03 -0.03 0.14 -0.04 2.28 2.38 1qn0A6 PRO 111 HB3 0.02 0.13 0.02 -0.04 2.02 2.15 1qn0A6 PRO 111 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1qn0A6 PRO 111 HG3 0.02 0.05 -0.01 -0.04 2.03 2.05 1qn0A6 PRO 111 HD2 0.09 0.07 0.03 -0.04 3.68 3.83 1qn0A6 PRO 111 HD3 0.03 0.23 -0.74 -0.04 3.65 3.13 1qn0A6 SER 112 H 0.05 0.33 -0.13 -0.55 8.46 8.17 1qn0A6 SER 112 HA 0.03 0.20 0.39 -0.75 4.49 4.35 1qn0A6 SER 112 HB2 0.05 -0.02 -0.38 -0.04 3.95 3.56 1qn0A6 SER 112 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87