============================================================================= 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 10.214 -0.885 -1.032 -99.200 -91.000 PHE 24 1.000 1.943 6.733 0.968 -99.200 -91.000 HIS 26 0.900 3.968 9.150 4.373 -99.200 -91.000 HIS 29 0.900 -3.255 7.306 1.525 -99.200 -91.000 HIS 38 0.900 4.551 4.005 8.705 -99.200 -91.000 HIS 39 0.900 2.395 -4.437 11.214 -99.200 -91.000 TYR 46 0.840 9.728 6.590 13.024 -99.200 -91.000 HIS 55 0.900 4.374 -7.249 5.421 -99.200 -91.000 TRP 68 1.040 5.992 -4.333 -1.408 -99.200 -91.000 TRP6 68 1.020 5.244 -2.928 0.318 -99.200 -91.000 TYR 69 0.840 0.882 -8.887 -6.141 -99.200 -91.000 HIS 73 0.900 -1.281 -5.411 -5.505 -99.200 -91.000 HIS 87 0.900 -7.585 3.567 -1.994 -99.200 -91.000 HIS 110 0.900 -0.135 -0.937 -10.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qn1A2 VAL 1 HA -0.16 -0.14 0.20 -0.75 4.13 3.28 1qn1A2 VAL 1 HB -0.28 -0.05 0.05 -0.04 2.12 1.80 1qn1A2 VAL 1 HG13 -1.16 0.01 0.05 -0.04 0.97 -0.17 1qn1A2 VAL 1 HG23 -0.24 -0.01 -0.08 -0.04 0.95 0.57 1qn1A2 ASP 2 H -0.08 0.00 0.07 -0.55 8.40 7.85 1qn1A2 ASP 2 HA -0.05 -0.02 0.31 -0.75 4.63 4.11 1qn1A2 ASP 2 HB2 -0.07 -0.06 -0.12 -0.04 2.71 2.42 1qn1A2 ASP 2 HB3 -0.09 0.13 -0.09 -0.04 2.70 2.61 1qn1A2 VAL 3 H -0.06 0.12 0.15 -0.55 8.24 7.90 1qn1A2 VAL 3 HA -0.16 0.29 0.89 -0.75 4.13 4.39 1qn1A2 VAL 3 HB -0.02 -0.08 -0.16 -0.04 2.12 1.82 1qn1A2 VAL 3 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 1qn1A2 VAL 3 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 1qn1A2 PRO 4 HA -0.08 -0.04 0.37 -0.51 4.44 4.19 1qn1A2 PRO 4 HB2 -0.13 -0.00 0.06 -0.04 2.28 2.17 1qn1A2 PRO 4 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.03 1qn1A2 PRO 4 HG2 -0.51 0.03 0.08 -0.04 2.03 1.58 1qn1A2 PRO 4 HG3 -0.14 0.05 0.09 -0.04 2.03 1.98 1qn1A2 PRO 4 HD2 -0.66 0.08 0.23 -0.04 3.68 3.30 1qn1A2 PRO 4 HD3 -0.25 0.30 0.17 -0.04 3.65 3.83 1qn1A2 ALA 5 H 0.01 0.03 0.16 -0.55 8.40 8.04 1qn1A2 ALA 5 HA 0.04 0.12 0.43 -0.75 4.34 4.17 1qn1A2 ALA 5 HB3 0.02 -0.01 0.17 -0.04 1.41 1.56 1qn1A2 ASP 6 H 0.06 0.18 0.21 -0.55 8.40 8.29 1qn1A2 ASP 6 HA 0.14 0.23 1.07 -0.75 4.63 5.32 1qn1A2 ASP 6 HB2 0.05 0.06 -0.03 -0.04 2.71 2.75 1qn1A2 ASP 6 HB3 0.08 -0.04 0.15 -0.04 2.70 2.85 1qn1A2 GLY 7 H 0.09 0.20 0.21 -0.55 8.43 8.39 1qn1A2 GLY 7 HA2 0.04 0.12 0.66 -0.51 4.01 4.33 1qn1A2 GLY 7 HA3 0.05 0.04 0.32 -0.51 4.01 3.91 1qn1A2 ALA 8 H 0.12 0.09 0.06 -0.55 8.40 8.12 1qn1A2 ALA 8 HA 0.05 0.17 0.65 -0.75 4.34 4.46 1qn1A2 ALA 8 HB3 0.11 0.03 -0.02 -0.04 1.41 1.48 1qn1A2 LYS 9 H 0.02 0.22 0.17 -0.55 8.42 8.28 1qn1A2 LYS 9 HA 0.07 0.30 0.93 -0.75 4.32 4.86 1qn1A2 LYS 9 HB2 0.04 0.01 -0.12 -0.04 1.87 1.76 1qn1A2 LYS 9 HB3 0.02 0.02 -0.14 -0.04 1.79 1.65 1qn1A2 LYS 9 HG2 -0.01 0.00 -0.52 -0.04 1.46 0.89 1qn1A2 LYS 9 HG3 0.00 0.00 -0.12 -0.04 1.46 1.30 1qn1A2 LYS 9 HD2 -0.02 -0.07 0.18 -0.04 1.69 1.74 1qn1A2 LYS 9 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1qn1A2 LYS 9 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1qn1A2 LYS 9 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1qn1A2 ILE 10 H 0.09 0.86 0.34 -0.55 8.25 8.98 1qn1A2 ILE 10 HA -0.07 0.11 0.87 -0.75 4.18 4.34 1qn1A2 ILE 10 HB 0.21 0.02 0.20 -0.04 1.89 2.27 1qn1A2 ILE 10 HG12 0.11 0.01 -0.12 -0.04 1.49 1.45 1qn1A2 ILE 10 HG13 0.15 0.03 -0.11 -0.04 1.21 1.24 1qn1A2 ILE 10 HG23 0.51 -0.01 -0.07 -0.04 0.93 1.31 1qn1A2 ILE 10 HD13 0.21 -0.00 -0.07 -0.04 0.88 0.97 1qn1A2 ASP 11 H -0.36 0.23 0.01 -0.55 8.40 7.73 1qn1A2 ASP 11 HA 0.09 0.14 0.68 -0.75 4.63 4.78 1qn1A2 ASP 11 HB2 -0.01 -0.01 -0.31 -0.04 2.71 2.34 1qn1A2 ASP 11 HB3 -0.09 -0.01 0.07 -0.04 2.70 2.63 1qn1A2 PHE 12 H 0.29 0.04 0.09 -0.55 8.34 8.20 1qn1A2 PHE 12 HA -0.04 0.21 0.89 -0.75 4.62 4.93 1qn1A2 PHE 12 HB2 -0.14 -0.07 0.14 -0.04 3.15 3.04 1qn1A2 PHE 12 HB3 -0.22 0.05 0.00 -0.04 3.06 2.85 1qn1A2 PHE 12 HD2 -0.19 0.02 0.01 -0.04 7.28 7.08 1qn1A2 PHE 12 HE2 -0.20 0.03 -0.00 -0.04 7.38 7.16 1qn1A2 PHE 12 HZ -0.20 0.03 0.00 -0.04 7.32 7.11 1qn1A2 ILE 13 H 0.35 -0.05 0.12 -0.55 8.25 8.12 1qn1A2 ILE 13 HA 0.15 0.02 0.45 -0.75 4.18 4.06 1qn1A2 ILE 13 HB 0.18 0.06 0.09 -0.04 1.89 2.18 1qn1A2 ILE 13 HG12 0.38 0.01 0.06 -0.04 1.49 1.90 1qn1A2 ILE 13 HG13 0.57 -0.06 0.08 -0.04 1.21 1.76 1qn1A2 ILE 13 HG23 0.06 0.03 0.09 -0.04 0.93 1.07 1qn1A2 ILE 13 HD13 0.22 -0.00 -0.03 -0.04 0.88 1.03 1qn1A2 ALA 14 H 0.06 0.04 0.20 -0.55 8.40 8.16 1qn1A2 ALA 14 HA 0.03 0.05 0.32 -0.75 4.34 3.99 1qn1A2 ALA 14 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1qn1A2 GLY 15 H 0.02 -0.08 0.17 -0.55 8.43 7.99 1qn1A2 GLY 15 HA2 0.02 0.22 0.85 -0.51 4.01 4.59 1qn1A2 GLY 15 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 1qn1A2 GLY 16 H 0.01 0.00 0.10 -0.55 8.43 8.00 1qn1A2 GLY 16 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 1qn1A2 GLY 16 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 1qn1A2 GLU 17 H 0.01 0.45 -0.09 -0.55 8.60 8.42 1qn1A2 GLU 17 HA 0.00 0.06 0.32 -0.75 4.29 3.92 1qn1A2 GLU 17 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1qn1A2 GLU 17 HB3 0.00 0.18 -0.18 -0.04 1.99 1.95 1qn1A2 GLU 17 HG2 0.00 0.02 -0.34 -0.04 2.34 1.98 1qn1A2 GLU 17 HG3 0.00 0.04 -0.02 -0.04 2.34 2.33 1qn1A2 LYS 18 H 0.01 0.08 0.13 -0.55 8.42 8.08 1qn1A2 LYS 18 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1qn1A2 LYS 18 HB2 0.01 0.18 -0.12 -0.04 1.87 1.90 1qn1A2 LYS 18 HB3 0.01 0.04 0.23 -0.04 1.79 2.04 1qn1A2 LYS 18 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 1qn1A2 LYS 18 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1qn1A2 LYS 18 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 1qn1A2 LYS 18 HD3 0.00 0.01 -0.20 -0.04 1.68 1.44 1qn1A2 LYS 18 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1qn1A2 LYS 18 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1qn1A2 ASN 19 H 0.02 0.05 0.04 -0.55 8.53 8.09 1qn1A2 ASN 19 HA 0.01 0.18 0.53 -0.75 4.76 4.72 1qn1A2 ASN 19 HB2 0.01 -0.07 0.21 -0.04 2.88 2.99 1qn1A2 ASN 19 HB3 0.01 0.03 0.20 -0.04 2.79 2.99 1qn1A2 ASN 19 HD21 0.05 -0.02 0.08 -0.04 7.03 7.09 1qn1A2 ASN 19 HD22 0.07 0.00 -0.05 -0.04 7.74 7.72 1qn1A2 LEU 20 H 0.02 0.12 0.11 -0.55 8.37 8.08 1qn1A2 LEU 20 HA 0.07 0.17 0.69 -0.75 4.35 4.52 1qn1A2 LEU 20 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 1qn1A2 LEU 20 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 1qn1A2 LEU 20 HG -0.06 -0.05 0.04 -0.04 1.64 1.54 1qn1A2 LEU 20 HD13 -0.27 0.00 -0.01 -0.04 0.93 0.62 1qn1A2 LEU 20 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1qn1A2 THR 21 H 0.08 0.27 0.21 -0.55 8.28 8.29 1qn1A2 THR 21 HA 0.09 0.25 0.85 -0.75 4.39 4.83 1qn1A2 THR 21 HB 0.05 -0.00 -0.03 -0.04 4.32 4.30 1qn1A2 THR 21 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1qn1A2 VAL 22 H 0.11 0.37 0.27 -0.55 8.24 8.43 1qn1A2 VAL 22 HA 0.06 0.21 1.06 -0.75 4.13 4.70 1qn1A2 VAL 22 HB 0.13 0.01 0.16 -0.04 2.12 2.37 1qn1A2 VAL 22 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1qn1A2 VAL 22 HG23 0.00 0.01 -0.09 -0.04 0.95 0.82 1qn1A2 VAL 23 H 0.05 0.25 0.19 -0.55 8.24 8.18 1qn1A2 VAL 23 HA 0.10 0.34 0.97 -0.75 4.13 4.79 1qn1A2 VAL 23 HB 0.04 0.01 0.17 -0.04 2.12 2.31 1qn1A2 VAL 23 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.91 1qn1A2 VAL 23 HG23 0.05 0.00 -0.09 -0.04 0.95 0.87 1qn1A2 PHE 24 H 0.23 0.30 0.17 -0.55 8.34 8.49 1qn1A2 PHE 24 HA 0.06 0.23 0.92 -0.75 4.62 5.07 1qn1A2 PHE 24 HB2 0.04 0.03 -0.13 -0.04 3.15 3.06 1qn1A2 PHE 24 HB3 0.07 -0.03 -0.03 -0.04 3.06 3.02 1qn1A2 PHE 24 HD2 -0.01 -0.03 -0.35 -0.04 7.28 6.85 1qn1A2 PHE 24 HE2 -0.66 0.00 -0.19 -0.04 7.38 6.49 1qn1A2 PHE 24 HZ -0.42 0.05 -0.11 -0.04 7.32 6.81 1qn1A2 ASN 25 H -0.71 0.31 0.10 -0.55 8.53 7.68 1qn1A2 ASN 25 HA 0.19 0.22 0.98 -0.75 4.76 5.39 1qn1A2 ASN 25 HB2 -0.09 -0.06 0.08 -0.04 2.88 2.77 1qn1A2 ASN 25 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1qn1A2 ASN 25 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 1qn1A2 ASN 25 HD22 0.00 0.07 -0.10 -0.04 7.74 7.67 1qn1A2 HIS 26 H 0.40 0.38 0.10 -0.55 8.41 8.74 1qn1A2 HIS 26 HA 0.34 0.13 0.40 -0.75 4.63 4.75 1qn1A2 HIS 26 HB2 0.20 0.22 0.10 -0.04 3.26 3.74 1qn1A2 HIS 26 HB3 0.18 0.01 0.05 -0.04 3.20 3.40 1qn1A2 HIS 26 HD2 0.26 0.03 0.04 -0.04 6.97 7.25 1qn1A2 HIS 26 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 1qn1A2 SER 27 H 0.09 0.00 -0.50 -0.55 8.46 7.51 1qn1A2 SER 27 HA 0.06 0.20 0.63 -0.75 4.49 4.63 1qn1A2 SER 27 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 1qn1A2 SER 27 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 1qn1A2 THR 28 H -0.08 0.42 -0.39 -0.55 8.28 7.68 1qn1A2 THR 28 HA -0.19 0.19 0.84 -0.75 4.39 4.48 1qn1A2 THR 28 HB -0.38 0.04 0.19 -0.04 4.32 4.14 1qn1A2 THR 28 HG23 -0.11 -0.02 -0.14 -0.04 1.22 0.92 1qn1A2 HIS 29 H -0.01 0.13 -0.55 -0.55 8.41 7.43 1qn1A2 HIS 29 HA -0.02 0.07 0.39 -0.75 4.63 4.32 1qn1A2 HIS 29 HB2 -0.06 -0.00 -0.05 -0.04 3.26 3.11 1qn1A2 HIS 29 HB3 0.02 0.00 0.15 -0.04 3.20 3.33 1qn1A2 HIS 29 HD2 0.01 -0.07 0.07 -0.04 6.97 6.93 1qn1A2 HIS 29 HE1 -0.29 -0.07 0.01 -0.04 7.75 7.35 1qn1A2 LYS 30 H 0.03 0.11 -0.02 -0.55 8.42 7.98 1qn1A2 LYS 30 HA 0.12 0.26 0.72 -0.75 4.32 4.66 1qn1A2 LYS 30 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 1qn1A2 LYS 30 HB3 0.06 0.01 0.14 -0.04 1.79 1.96 1qn1A2 LYS 30 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.22 1qn1A2 LYS 30 HG3 0.04 -0.00 -0.18 -0.04 1.46 1.28 1qn1A2 LYS 30 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1qn1A2 LYS 30 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 1qn1A2 LYS 30 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1qn1A2 LYS 30 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1qn1A2 ASP 31 H 0.02 0.03 -0.09 -0.55 8.40 7.81 1qn1A2 ASP 31 HA 0.03 0.15 0.47 -0.75 4.63 4.53 1qn1A2 ASP 31 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 1qn1A2 ASP 31 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 1qn1A2 VAL 32 H 0.08 0.14 -1.02 -0.55 8.24 6.89 1qn1A2 VAL 32 HA 0.06 0.12 0.83 -0.75 4.13 4.39 1qn1A2 VAL 32 HB 0.14 0.16 -0.02 -0.04 2.12 2.35 1qn1A2 VAL 32 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1qn1A2 VAL 32 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 1qn1A2 LYS 33 H 0.05 0.12 0.10 -0.55 8.42 8.14 1qn1A2 LYS 33 HA 0.06 0.06 0.35 -0.75 4.32 4.04 1qn1A2 LYS 33 HB2 0.05 -0.02 0.06 -0.04 1.87 1.92 1qn1A2 LYS 33 HB3 0.05 -0.00 0.06 -0.04 1.79 1.86 1qn1A2 LYS 33 HG2 0.03 0.04 0.05 -0.04 1.46 1.54 1qn1A2 LYS 33 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 1qn1A2 LYS 33 HD2 0.03 0.06 0.08 -0.04 1.69 1.81 1qn1A2 LYS 33 HD3 0.04 -0.07 0.11 -0.04 1.68 1.72 1qn1A2 LYS 33 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1qn1A2 LYS 33 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1qn1A2 CYS 34 H 0.08 0.15 0.22 -0.55 8.50 8.40 1qn1A2 CYS 34 HA 0.17 0.20 0.56 -0.75 4.58 4.76 1qn1A2 CYS 34 HB2 0.11 0.06 0.18 -0.04 2.97 3.27 1qn1A2 CYS 34 HB3 0.09 -0.03 0.11 -0.04 2.97 3.10 1qn1A2 ASP 35 H 0.08 -0.07 -0.54 -0.55 8.40 7.33 1qn1A2 ASP 35 HA 0.12 0.49 0.98 -0.75 4.63 5.46 1qn1A2 ASP 35 HB2 0.07 0.09 0.14 -0.04 2.71 2.97 1qn1A2 ASP 35 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 1qn1A2 ASP 36 H 0.08 0.45 -0.35 -0.55 8.40 8.04 1qn1A2 ASP 36 HA 0.04 0.13 0.53 -0.75 4.63 4.57 1qn1A2 ASP 36 HB2 0.04 -0.13 0.08 -0.04 2.71 2.66 1qn1A2 ASP 36 HB3 0.06 0.33 0.07 -0.04 2.70 3.11 1qn1A2 CYS 37 H 0.05 0.00 -0.17 -0.55 8.50 7.83 1qn1A2 CYS 37 HA -0.03 0.27 0.85 -0.75 4.58 4.92 1qn1A2 CYS 37 HB2 -0.20 0.02 0.02 -0.04 2.97 2.76 1qn1A2 CYS 37 HB3 -0.19 -0.02 0.01 -0.04 2.97 2.73 1qn1A2 HIS 38 H 0.09 -0.01 -0.11 -0.55 8.41 7.83 1qn1A2 HIS 38 HA 0.03 0.13 0.77 -0.75 4.63 4.80 1qn1A2 HIS 38 HB2 0.05 0.23 0.35 -0.04 3.26 3.86 1qn1A2 HIS 38 HB3 -0.01 0.09 0.22 -0.04 3.20 3.45 1qn1A2 HIS 38 HD2 0.15 0.02 0.08 -0.04 6.97 7.18 1qn1A2 HIS 38 HE1 0.09 -0.06 -0.04 -0.04 7.75 7.70 1qn1A2 HIS 39 H 0.07 0.28 0.02 -0.55 8.41 8.23 1qn1A2 HIS 39 HA 0.04 0.20 0.72 -0.75 4.63 4.83 1qn1A2 HIS 39 HB2 0.03 -0.04 0.09 -0.04 3.26 3.30 1qn1A2 HIS 39 HB3 0.03 0.08 -0.17 -0.04 3.20 3.09 1qn1A2 HIS 39 HD2 0.05 0.15 -0.00 -0.04 6.97 7.12 1qn1A2 HIS 39 HE1 0.05 -0.04 0.01 -0.04 7.75 7.74 1qn1A2 GLN 40 H -0.04 0.12 -0.38 -0.55 8.47 7.62 1qn1A2 GLN 40 HA -0.16 0.17 0.74 -0.75 4.36 4.36 1qn1A2 GLN 40 HB2 -0.10 0.03 0.06 -0.04 2.15 2.10 1qn1A2 GLN 40 HB3 -0.13 -0.04 -0.47 -0.04 2.02 1.34 1qn1A2 GLN 40 HG2 -0.10 0.06 -0.03 -0.04 2.40 2.29 1qn1A2 GLN 40 HG3 -0.13 -0.01 0.01 -0.04 2.39 2.22 1qn1A2 GLN 40 HE21 -0.03 0.13 -0.01 -0.04 6.97 7.02 1qn1A2 GLN 40 HE22 -0.11 -0.05 -0.01 -0.04 7.69 7.48 1qn1A2 PRO 41 HA -0.04 0.13 0.57 -0.51 4.44 4.59 1qn1A2 PRO 41 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 1qn1A2 PRO 41 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1qn1A2 PRO 41 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.92 1qn1A2 PRO 41 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1qn1A2 PRO 41 HD2 -0.08 0.08 0.18 -0.04 3.68 3.82 1qn1A2 PRO 41 HD3 -0.06 0.28 0.27 -0.04 3.65 4.09 1qn1A2 GLY 42 H -0.04 0.11 0.15 -0.55 8.43 8.11 1qn1A2 GLY 42 HA2 -0.05 0.07 0.51 -0.51 4.01 4.03 1qn1A2 GLY 42 HA3 -0.04 0.05 0.34 -0.51 4.01 3.86 1qn1A2 ASP 43 H -0.04 0.16 0.14 -0.55 8.40 8.12 1qn1A2 ASP 43 HA -0.12 0.21 0.62 -0.75 4.63 4.58 1qn1A2 ASP 43 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1qn1A2 ASP 43 HB3 0.08 0.07 0.15 -0.04 2.70 2.96 1qn1A2 LYS 44 H -0.14 0.22 -0.62 -0.55 8.42 7.32 1qn1A2 LYS 44 HA -0.10 0.17 0.66 -0.75 4.32 4.29 1qn1A2 LYS 44 HB2 -0.09 0.21 0.03 -0.04 1.87 1.98 1qn1A2 LYS 44 HB3 -0.06 -0.02 0.13 -0.04 1.79 1.79 1qn1A2 LYS 44 HG2 -0.04 -0.16 -0.14 -0.04 1.46 1.08 1qn1A2 LYS 44 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 1qn1A2 LYS 44 HD2 0.01 0.06 -0.07 -0.04 1.69 1.64 1qn1A2 LYS 44 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1qn1A2 LYS 44 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1qn1A2 LYS 44 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1qn1A2 GLN 45 H -0.56 0.18 -0.65 -0.55 8.47 6.90 1qn1A2 GLN 45 HA -0.22 0.02 0.23 -0.75 4.36 3.64 1qn1A2 GLN 45 HB2 -0.33 0.14 0.03 -0.04 2.15 1.95 1qn1A2 GLN 45 HB3 -0.78 -0.00 -0.05 -0.04 2.02 1.15 1qn1A2 GLN 45 HG2 -0.15 -0.01 0.03 -0.04 2.40 2.23 1qn1A2 GLN 45 HG3 -0.06 -0.15 0.10 -0.04 2.39 2.24 1qn1A2 GLN 45 HE21 0.04 0.07 0.07 -0.04 6.97 7.11 1qn1A2 GLN 45 HE22 0.03 -0.13 -0.03 -0.04 7.69 7.53 1qn1A2 TYR 46 H -0.87 0.04 -0.80 -0.55 8.29 6.11 1qn1A2 TYR 46 HA -0.15 0.19 0.71 -0.75 4.56 4.55 1qn1A2 TYR 46 HB2 -0.06 -0.05 0.06 -0.04 3.06 2.96 1qn1A2 TYR 46 HB3 -0.14 0.03 0.07 -0.04 2.98 2.90 1qn1A2 TYR 46 HD2 -0.14 -0.01 -0.07 -0.04 7.15 6.89 1qn1A2 TYR 46 HE2 -0.06 0.01 0.04 -0.04 6.85 6.81 1qn1A2 ALA 47 H -0.07 0.76 -0.28 -0.55 8.40 8.27 1qn1A2 ALA 47 HA 0.03 -0.03 0.58 -0.75 4.34 4.17 1qn1A2 ALA 47 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.44 1qn1A2 GLY 48 H -0.01 0.03 0.12 -0.55 8.43 8.02 1qn1A2 GLY 48 HA2 -0.08 -0.03 0.23 -0.51 4.01 3.62 1qn1A2 GLY 48 HA3 -0.06 0.04 0.29 -0.51 4.01 3.77 1qn1A2 CYS 49 H -0.29 0.05 0.15 -0.55 8.50 7.86 1qn1A2 CYS 49 HA 0.02 0.28 0.69 -0.75 4.58 4.81 1qn1A2 CYS 49 HB2 -0.40 -0.04 0.08 -0.04 2.97 2.57 1qn1A2 CYS 49 HB3 0.18 0.03 0.09 -0.04 2.97 3.23 1qn1A2 THR 50 H -0.53 0.02 -0.02 -0.55 8.28 7.20 1qn1A2 THR 50 HA -0.11 0.06 -0.02 -0.75 4.39 3.56 1qn1A2 THR 50 HB -0.28 -0.01 0.18 -0.04 4.32 4.17 1qn1A2 THR 50 HG23 -1.14 -0.03 0.05 -0.04 1.22 0.07 1qn1A2 THR 51 H -0.08 0.40 -1.06 -0.55 8.28 6.99 1qn1A2 THR 51 HA -0.07 0.09 0.59 -0.75 4.39 4.25 1qn1A2 THR 51 HB -0.05 0.16 -0.18 -0.04 4.32 4.20 1qn1A2 THR 51 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1qn1A2 ASP 52 H -0.04 0.09 0.05 -0.55 8.40 7.96 1qn1A2 ASP 52 HA -0.03 -0.05 0.28 -0.75 4.63 4.08 1qn1A2 ASP 52 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.76 1qn1A2 ASP 52 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 1qn1A2 GLY 53 H -0.03 0.01 0.16 -0.55 8.43 8.03 1qn1A2 GLY 53 HA2 -0.03 0.04 0.43 -0.51 4.01 3.94 1qn1A2 GLY 53 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.79 1qn1A2 CYS 54 H -0.06 -0.08 -0.06 -0.55 8.50 7.75 1qn1A2 CYS 54 HA -0.21 0.15 0.67 -0.75 4.58 4.43 1qn1A2 CYS 54 HB2 -0.06 -0.06 0.14 -0.04 2.97 2.95 1qn1A2 CYS 54 HB3 -0.09 0.03 0.26 -0.04 2.97 3.13 1qn1A2 HIS 55 H -0.01 0.69 0.20 -0.55 8.41 8.74 1qn1A2 HIS 55 HA 0.10 0.23 0.61 -0.75 4.63 4.82 1qn1A2 HIS 55 HB2 0.22 -0.05 -0.07 -0.04 3.26 3.33 1qn1A2 HIS 55 HB3 0.33 -0.11 -0.25 -0.04 3.20 3.12 1qn1A2 HIS 55 HD2 0.12 0.07 0.08 -0.04 6.97 7.20 1qn1A2 HIS 55 HE1 0.07 -0.03 0.02 -0.04 7.75 7.77 1qn1A2 ASN 56 H 0.03 0.21 -0.23 -0.55 8.53 7.99 1qn1A2 ASN 56 HA -0.04 0.16 0.69 -0.75 4.76 4.81 1qn1A2 ASN 56 HB2 -0.02 0.00 -0.25 -0.04 2.88 2.57 1qn1A2 ASN 56 HB3 0.01 -0.04 -0.07 -0.04 2.79 2.65 1qn1A2 ASN 56 HD21 -0.02 -0.10 -0.16 -0.04 7.03 6.72 1qn1A2 ASN 56 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.63 1qn1A2 ILE 57 H 0.06 0.19 0.15 -0.55 8.25 8.10 1qn1A2 ILE 57 HA 0.06 -0.03 0.40 -0.75 4.18 3.85 1qn1A2 ILE 57 HB 0.10 0.24 0.04 -0.04 1.89 2.22 1qn1A2 ILE 57 HG12 0.04 -0.07 0.07 -0.04 1.49 1.49 1qn1A2 ILE 57 HG13 0.04 0.05 0.06 -0.04 1.21 1.32 1qn1A2 ILE 57 HG23 0.08 -0.03 -0.02 -0.04 0.93 0.91 1qn1A2 ILE 57 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1qn1A2 LEU 58 H 0.08 0.13 0.19 -0.55 8.37 8.22 1qn1A2 LEU 58 HA 0.20 0.12 0.86 -0.75 4.35 4.77 1qn1A2 LEU 58 HB2 0.08 -0.02 0.23 -0.04 1.64 1.89 1qn1A2 LEU 58 HB3 0.13 -0.10 0.24 -0.04 1.64 1.88 1qn1A2 LEU 58 HG 0.07 0.17 0.11 -0.04 1.64 1.96 1qn1A2 LEU 58 HD13 0.09 -0.05 -0.06 -0.04 0.93 0.87 1qn1A2 LEU 58 HD23 0.16 -0.04 -0.25 -0.04 0.89 0.72 1qn1A2 ASP 59 H 0.11 0.30 -0.43 -0.55 8.40 7.82 1qn1A2 ASP 59 HA 0.03 0.18 0.80 -0.75 4.63 4.89 1qn1A2 ASP 59 HB2 0.04 0.05 -0.19 -0.04 2.71 2.57 1qn1A2 ASP 59 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 1qn1A2 LYS 60 H 0.03 0.20 0.13 -0.55 8.42 8.23 1qn1A2 LYS 60 HA 0.16 0.25 0.52 -0.75 4.32 4.49 1qn1A2 LYS 60 HB2 0.27 0.10 0.10 -0.04 1.87 2.30 1qn1A2 LYS 60 HB3 0.20 -0.01 0.10 -0.04 1.79 2.04 1qn1A2 LYS 60 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.34 1qn1A2 LYS 60 HG3 0.07 0.03 -0.37 -0.04 1.46 1.15 1qn1A2 LYS 60 HD2 0.20 0.04 -0.01 -0.04 1.69 1.88 1qn1A2 LYS 60 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1qn1A2 LYS 60 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.90 1qn1A2 LYS 60 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1qn1A2 ALA 61 H 0.04 -0.02 -0.24 -0.55 8.40 7.63 1qn1A2 ALA 61 HA 0.03 0.08 0.31 -0.75 4.34 4.01 1qn1A2 ALA 61 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1qn1A2 ASP 62 H 0.05 0.21 -0.84 -0.55 8.40 7.27 1qn1A2 ASP 62 HA 0.03 0.12 0.95 -0.75 4.63 4.98 1qn1A2 ASP 62 HB2 0.04 -0.06 0.02 -0.04 2.71 2.67 1qn1A2 ASP 62 HB3 0.04 0.10 -0.04 -0.04 2.70 2.75 1qn1A2 LYS 63 H 0.02 0.07 0.04 -0.55 8.42 8.01 1qn1A2 LYS 63 HA 0.03 0.15 0.40 -0.75 4.32 4.15 1qn1A2 LYS 63 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 1qn1A2 LYS 63 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 1qn1A2 LYS 63 HG2 0.02 0.08 -0.01 -0.04 1.46 1.50 1qn1A2 LYS 63 HG3 0.01 0.00 0.07 -0.04 1.46 1.51 1qn1A2 LYS 63 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1qn1A2 LYS 63 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1qn1A2 LYS 63 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1qn1A2 LYS 63 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1qn1A2 SER 64 H 0.02 0.06 0.10 -0.55 8.46 8.09 1qn1A2 SER 64 HA 0.01 0.04 0.36 -0.75 4.49 4.15 1qn1A2 SER 64 HB2 0.02 -0.01 -0.18 -0.04 3.95 3.73 1qn1A2 SER 64 HB3 0.03 0.26 0.04 -0.04 3.93 4.21 1qn1A2 VAL 65 H 0.02 0.18 0.07 -0.55 8.24 7.96 1qn1A2 VAL 65 HA 0.07 0.15 0.66 -0.75 4.13 4.27 1qn1A2 VAL 65 HB 0.03 0.03 0.13 -0.04 2.12 2.27 1qn1A2 VAL 65 HG13 0.15 0.01 0.10 -0.04 0.97 1.20 1qn1A2 VAL 65 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.90 1qn1A2 ASN 66 H 0.06 0.26 -0.73 -0.55 8.53 7.58 1qn1A2 ASN 66 HA -0.05 0.32 0.82 -0.75 4.76 5.10 1qn1A2 ASN 66 HB2 0.02 -0.03 0.00 -0.04 2.88 2.83 1qn1A2 ASN 66 HB3 0.02 -0.15 0.20 -0.04 2.79 2.81 1qn1A2 ASN 66 HD21 -0.03 -0.26 -0.46 -0.04 7.03 6.24 1qn1A2 ASN 66 HD22 -0.05 0.04 -0.15 -0.04 7.74 7.53 1qn1A2 SER 67 H 0.14 0.18 -0.16 -0.55 8.46 8.07 1qn1A2 SER 67 HA 0.18 0.25 0.84 -0.75 4.49 5.00 1qn1A2 SER 67 HB2 0.09 0.11 0.08 -0.04 3.95 4.19 1qn1A2 SER 67 HB3 0.14 -0.14 -0.25 -0.04 3.93 3.63 1qn1A2 TRP 68 H 0.36 0.55 -0.04 -0.55 7.97 8.30 1qn1A2 TRP 68 HA 0.03 0.05 0.26 -0.75 4.62 4.20 1qn1A2 TRP 68 HB2 0.01 0.37 0.03 -0.04 3.23 3.60 1qn1A2 TRP 68 HB3 0.08 -0.01 0.01 -0.04 3.23 3.27 1qn1A2 TRP 68 HD1 0.15 -0.04 -0.06 -0.04 7.22 7.23 1qn1A2 TRP 68 HE1 0.28 -0.05 -0.03 -0.04 10.20 10.36 1qn1A2 TRP 68 HE3 -0.13 0.04 0.02 -0.04 7.59 7.47 1qn1A2 TRP 68 HZ2 0.15 0.00 -0.03 -0.04 7.44 7.52 1qn1A2 TRP 68 HZ3 -0.20 0.07 -0.00 -0.04 7.13 6.96 1qn1A2 TRP 68 HH2 -0.08 0.06 -0.02 -0.04 7.19 7.11 1qn1A2 TYR 69 H 0.28 0.15 -0.52 -0.55 8.29 7.65 1qn1A2 TYR 69 HA -0.15 0.10 0.58 -0.75 4.56 4.35 1qn1A2 TYR 69 HB2 0.05 0.01 -0.01 -0.04 3.06 3.07 1qn1A2 TYR 69 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.94 1qn1A2 TYR 69 HD2 0.03 -0.01 0.01 -0.04 7.15 7.15 1qn1A2 TYR 69 HE2 -0.66 0.03 -0.00 -0.04 6.85 6.17 1qn1A2 LYS 70 H -0.21 0.26 -0.38 -0.55 8.42 7.54 1qn1A2 LYS 70 HA -0.24 0.16 0.71 -0.75 4.32 4.20 1qn1A2 LYS 70 HB2 0.00 0.03 -0.22 -0.04 1.87 1.65 1qn1A2 LYS 70 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 1qn1A2 LYS 70 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 1qn1A2 LYS 70 HG3 -0.07 -0.11 -0.05 -0.04 1.46 1.18 1qn1A2 LYS 70 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.60 1qn1A2 LYS 70 HD3 0.00 0.09 0.00 -0.04 1.68 1.74 1qn1A2 LYS 70 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.83 1qn1A2 LYS 70 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1qn1A2 VAL 71 H -0.17 0.38 0.12 -0.55 8.24 8.02 1qn1A2 VAL 71 HA -0.15 0.08 0.52 -0.75 4.13 3.82 1qn1A2 VAL 71 HB -0.15 0.08 0.16 -0.04 2.12 2.17 1qn1A2 VAL 71 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 1qn1A2 VAL 71 HG23 -0.39 0.04 -0.08 -0.04 0.95 0.47 1qn1A2 VAL 72 H -0.37 -0.08 -0.55 -0.55 8.24 6.70 1qn1A2 VAL 72 HA -0.43 0.23 0.72 -0.75 4.13 3.90 1qn1A2 VAL 72 HB -0.56 -0.04 0.10 -0.04 2.12 1.58 1qn1A2 VAL 72 HG13 -0.78 0.00 -0.11 -0.04 0.97 0.05 1qn1A2 VAL 72 HG23 -1.10 0.01 -0.03 -0.04 0.95 -0.22 1qn1A2 HIS 73 H -0.29 0.05 -0.24 -0.55 8.41 7.39 1qn1A2 HIS 73 HA -0.18 0.19 0.77 -0.75 4.63 4.65 1qn1A2 HIS 73 HB2 -0.58 0.06 -0.03 -0.04 3.26 2.68 1qn1A2 HIS 73 HB3 -0.22 0.02 0.14 -0.04 3.20 3.10 1qn1A2 HIS 73 HD2 0.03 0.06 -0.04 -0.04 6.97 6.97 1qn1A2 HIS 73 HE1 0.29 -0.00 -0.08 -0.04 7.75 7.91 1qn1A2 ASP 74 H -0.18 0.07 -0.41 -0.55 8.40 7.34 1qn1A2 ASP 74 HA -0.09 0.12 0.59 -0.75 4.63 4.50 1qn1A2 ASP 74 HB2 -0.13 -0.03 0.24 -0.04 2.71 2.75 1qn1A2 ASP 74 HB3 -0.08 -0.19 0.19 -0.04 2.70 2.58 1qn1A2 ALA 75 H -0.06 0.60 0.02 -0.55 8.40 8.41 1qn1A2 ALA 75 HA -0.05 -0.11 0.16 -0.75 4.34 3.59 1qn1A2 ALA 75 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 1qn1A2 LYS 76 H -0.04 -0.02 -0.40 -0.55 8.42 7.40 1qn1A2 LYS 76 HA -0.02 0.07 0.36 -0.75 4.32 3.98 1qn1A2 LYS 76 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 1qn1A2 LYS 76 HB3 -0.03 -0.09 -0.01 -0.04 1.79 1.62 1qn1A2 LYS 76 HG2 -0.02 0.21 -0.18 -0.04 1.46 1.43 1qn1A2 LYS 76 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 1qn1A2 LYS 76 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1qn1A2 LYS 76 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.51 1qn1A2 LYS 76 HE2 -0.02 -0.10 -0.11 -0.04 2.99 2.71 1qn1A2 LYS 76 HE3 -0.03 0.01 -0.28 -0.04 2.99 2.65 1qn1A2 GLY 77 H -0.05 0.02 -0.29 -0.55 8.43 7.57 1qn1A2 GLY 77 HA2 -0.03 0.14 0.46 -0.51 4.01 4.07 1qn1A2 GLY 77 HA3 -0.05 -0.04 0.33 -0.51 4.01 3.74 1qn1A2 GLY 78 H -0.05 0.30 0.04 -0.55 8.43 8.18 1qn1A2 GLY 78 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.77 1qn1A2 GLY 78 HA3 -0.03 0.23 0.79 -0.51 4.01 4.48 1qn1A2 ALA 79 H -0.04 0.11 0.15 -0.55 8.40 8.07 1qn1A2 ALA 79 HA -0.03 0.08 0.38 -0.75 4.34 4.02 1qn1A2 ALA 79 HB3 -0.05 0.00 0.10 -0.04 1.41 1.43 1qn1A2 LYS 80 H -0.06 -0.03 -0.52 -0.55 8.42 7.25 1qn1A2 LYS 80 HA -0.03 0.17 0.71 -0.75 4.32 4.42 1qn1A2 LYS 80 HB2 -0.11 -0.16 -0.17 -0.04 1.87 1.39 1qn1A2 LYS 80 HB3 -0.07 0.18 0.00 -0.04 1.79 1.86 1qn1A2 LYS 80 HG2 -0.01 0.11 0.14 -0.04 1.46 1.66 1qn1A2 LYS 80 HG3 -0.02 0.03 0.20 -0.04 1.46 1.64 1qn1A2 LYS 80 HD2 -0.09 -0.11 -0.08 -0.04 1.69 1.37 1qn1A2 LYS 80 HD3 0.02 0.15 -0.02 -0.04 1.68 1.79 1qn1A2 LYS 80 HE2 -0.02 0.08 0.00 -0.04 2.99 3.01 1qn1A2 LYS 80 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1qn1A2 PRO 81 HA -0.03 -0.04 0.37 -0.51 4.44 4.23 1qn1A2 PRO 81 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.21 1qn1A2 PRO 81 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1qn1A2 PRO 81 HG2 -0.01 0.15 0.08 -0.04 2.03 2.22 1qn1A2 PRO 81 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 1qn1A2 PRO 81 HD2 -0.02 0.17 0.29 -0.04 3.68 4.08 1qn1A2 PRO 81 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88 1qn1A2 THR 82 H -0.06 -0.13 0.10 -0.55 8.28 7.64 1qn1A2 THR 82 HA -0.13 0.35 0.99 -0.75 4.39 4.85 1qn1A2 THR 82 HB -0.18 0.04 0.05 -0.04 4.32 4.19 1qn1A2 THR 82 HG23 -0.11 0.04 0.07 -0.04 1.22 1.17 1qn1A2 CYS 83 H -0.16 -0.17 0.15 -0.55 8.50 7.77 1qn1A2 CYS 83 HA -0.19 0.23 0.81 -0.75 4.58 4.67 1qn1A2 CYS 83 HB2 -0.32 0.22 0.17 -0.04 2.97 3.00 1qn1A2 CYS 83 HB3 -0.35 0.02 0.07 -0.04 2.97 2.68 1qn1A2 ILE 84 H -0.18 0.09 0.12 -0.55 8.25 7.74 1qn1A2 ILE 84 HA -0.11 0.33 0.65 -0.75 4.18 4.30 1qn1A2 ILE 84 HB -0.11 -0.08 0.05 -0.04 1.89 1.71 1qn1A2 ILE 84 HG12 -0.06 0.11 0.17 -0.04 1.49 1.67 1qn1A2 ILE 84 HG13 -0.14 0.04 0.05 -0.04 1.21 1.12 1qn1A2 ILE 84 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1qn1A2 ILE 84 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 1qn1A2 SER 85 H -0.07 -0.14 -0.16 -0.55 8.46 7.55 1qn1A2 SER 85 HA -0.01 0.25 0.40 -0.75 4.49 4.38 1qn1A2 SER 85 HB2 -0.02 0.18 -0.04 -0.04 3.95 4.02 1qn1A2 SER 85 HB3 -0.04 0.18 0.03 -0.04 3.93 4.05 1qn1A2 CYS 86 H 0.01 0.01 -0.13 -0.55 8.50 7.84 1qn1A2 CYS 86 HA 0.03 0.08 0.23 -0.75 4.58 4.16 1qn1A2 CYS 86 HB2 0.04 -0.02 0.01 -0.04 2.97 2.96 1qn1A2 CYS 86 HB3 0.12 0.05 -0.06 -0.04 2.97 3.03 1qn1A2 HIS 87 H 0.20 0.12 -0.59 -0.55 8.41 7.60 1qn1A2 HIS 87 HA -0.01 0.06 0.34 -0.75 4.63 4.27 1qn1A2 HIS 87 HB2 -0.03 0.01 0.19 -0.04 3.26 3.39 1qn1A2 HIS 87 HB3 -0.02 0.00 -0.03 -0.04 3.20 3.11 1qn1A2 HIS 87 HD2 0.02 -0.17 0.02 -0.04 6.97 6.79 1qn1A2 HIS 87 HE1 -0.00 -0.09 0.04 -0.04 7.75 7.65 1qn1A2 LYS 88 H 0.07 0.66 -0.13 -0.55 8.42 8.48 1qn1A2 LYS 88 HA 0.03 -0.03 0.32 -0.75 4.32 3.88 1qn1A2 LYS 88 HB2 0.02 -0.08 0.14 -0.04 1.87 1.90 1qn1A2 LYS 88 HB3 0.01 0.12 0.25 -0.04 1.79 2.14 1qn1A2 LYS 88 HG2 0.01 -0.07 0.06 -0.04 1.46 1.41 1qn1A2 LYS 88 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 1qn1A2 LYS 88 HD2 0.00 0.12 -0.17 -0.04 1.69 1.61 1qn1A2 LYS 88 HD3 0.00 -0.08 -0.24 -0.04 1.68 1.32 1qn1A2 LYS 88 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.81 1qn1A2 LYS 88 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.92 1qn1A2 ASP 89 H 0.02 0.54 -0.62 -0.55 8.40 7.79 1qn1A2 ASP 89 HA 0.00 -0.00 0.57 -0.75 4.63 4.45 1qn1A2 ASP 89 HB2 0.01 -0.00 -0.07 -0.04 2.71 2.60 1qn1A2 ASP 89 HB3 0.00 0.05 0.03 -0.04 2.70 2.75 1qn1A2 LYS 90 H -0.00 0.76 -0.62 -0.55 8.42 8.00 1qn1A2 LYS 90 HA -0.03 0.02 0.79 -0.75 4.32 4.35 1qn1A2 LYS 90 HB2 -0.08 0.04 0.15 -0.04 1.87 1.94 1qn1A2 LYS 90 HB3 -0.08 -0.09 0.14 -0.04 1.79 1.72 1qn1A2 LYS 90 HG2 -0.02 0.23 -0.41 -0.04 1.46 1.23 1qn1A2 LYS 90 HG3 -0.02 -0.06 -0.19 -0.04 1.46 1.15 1qn1A2 LYS 90 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1qn1A2 LYS 90 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1qn1A2 LYS 90 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 1qn1A2 LYS 90 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1qn1A2 ALA 91 H -0.02 0.04 -0.16 -0.55 8.40 7.71 1qn1A2 ALA 91 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1qn1A2 ALA 91 HB3 -0.01 0.09 -0.21 -0.04 1.41 1.24 1qn1A2 GLY 92 H -0.01 0.33 0.07 -0.55 8.43 8.28 1qn1A2 GLY 92 HA2 -0.01 0.06 0.69 -0.51 4.01 4.25 1qn1A2 GLY 92 HA3 -0.00 0.09 0.30 -0.51 4.01 3.89 1qn1A2 ASP 93 H -0.00 0.15 0.16 -0.55 8.40 8.15 1qn1A2 ASP 93 HA -0.00 0.16 0.44 -0.75 4.63 4.48 1qn1A2 ASP 93 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 1qn1A2 ASP 93 HB3 -0.00 0.04 0.10 -0.04 2.70 2.80 1qn1A2 ASP 94 H -0.00 0.14 -0.29 -0.55 8.40 7.70 1qn1A2 ASP 94 HA -0.00 0.04 0.38 -0.75 4.63 4.29 1qn1A2 ASP 94 HB2 -0.01 0.29 0.12 -0.04 2.71 3.07 1qn1A2 ASP 94 HB3 -0.01 -0.13 0.13 -0.04 2.70 2.65 1qn1A2 LYS 95 H -0.00 0.43 0.43 -0.55 8.42 8.73 1qn1A2 LYS 95 HA 0.00 0.11 0.26 -0.75 4.32 3.93 1qn1A2 LYS 95 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 1qn1A2 LYS 95 HB3 0.00 0.13 0.17 -0.04 1.79 2.05 1qn1A2 LYS 95 HG2 0.00 -0.15 0.05 -0.04 1.46 1.32 1qn1A2 LYS 95 HG3 0.00 0.01 -0.14 -0.04 1.46 1.29 1qn1A2 LYS 95 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1qn1A2 LYS 95 HD3 0.00 0.05 0.07 -0.04 1.68 1.77 1qn1A2 LYS 95 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 1qn1A2 LYS 95 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1qn1A2 GLU 96 H -0.00 0.01 -0.68 -0.55 8.60 7.38 1qn1A2 GLU 96 HA -0.00 0.06 0.37 -0.75 4.29 3.97 1qn1A2 GLU 96 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1qn1A2 GLU 96 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 1qn1A2 GLU 96 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 1qn1A2 GLU 96 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 1qn1A2 LEU 97 H -0.01 0.80 -0.16 -0.55 8.37 8.45 1qn1A2 LEU 97 HA -0.01 0.15 0.80 -0.75 4.35 4.53 1qn1A2 LEU 97 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.60 1qn1A2 LEU 97 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 1qn1A2 LEU 97 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1qn1A2 LEU 97 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 1qn1A2 LEU 97 HD23 -0.05 0.05 0.17 -0.04 0.89 1.02 1qn1A2 LYS 98 H 0.00 0.32 -0.57 -0.55 8.42 7.63 1qn1A2 LYS 98 HA 0.01 0.24 0.67 -0.75 4.32 4.49 1qn1A2 LYS 98 HB2 0.01 0.07 -0.20 -0.04 1.87 1.70 1qn1A2 LYS 98 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 1qn1A2 LYS 98 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.33 1qn1A2 LYS 98 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 1qn1A2 LYS 98 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1qn1A2 LYS 98 HD3 0.01 0.09 -0.11 -0.04 1.68 1.63 1qn1A2 LYS 98 HE2 0.01 0.16 -0.04 -0.04 2.99 3.08 1qn1A2 LYS 98 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.82 1qn1A2 LYS 99 H 0.01 0.50 0.04 -0.55 8.42 8.41 1qn1A2 LYS 99 HA 0.02 -0.04 0.40 -0.75 4.32 3.94 1qn1A2 LYS 99 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1qn1A2 LYS 99 HB3 0.01 0.09 0.01 -0.04 1.79 1.87 1qn1A2 LYS 99 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1qn1A2 LYS 99 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1qn1A2 LYS 99 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1qn1A2 LYS 99 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1qn1A2 LYS 99 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1qn1A2 LYS 99 HE3 0.01 0.08 0.03 -0.04 2.99 3.06 1qn1A2 LYS 100 H 0.01 0.18 -0.51 -0.55 8.42 7.55 1qn1A2 LYS 100 HA 0.02 0.07 0.98 -0.75 4.32 4.63 1qn1A2 LYS 100 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1qn1A2 LYS 100 HB3 -0.01 0.05 0.17 -0.04 1.79 1.97 1qn1A2 LYS 100 HG2 0.00 -0.10 0.03 -0.04 1.46 1.35 1qn1A2 LYS 100 HG3 0.01 0.11 0.03 -0.04 1.46 1.56 1qn1A2 LYS 100 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1qn1A2 LYS 100 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1qn1A2 LYS 100 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1qn1A2 LYS 100 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1qn1A2 LEU 101 H 0.05 0.12 -0.07 -0.55 8.37 7.92 1qn1A2 LEU 101 HA 0.26 -0.02 0.31 -0.75 4.35 4.14 1qn1A2 LEU 101 HB2 0.03 0.13 -0.41 -0.04 1.64 1.35 1qn1A2 LEU 101 HB3 0.13 -0.07 -0.03 -0.04 1.64 1.63 1qn1A2 LEU 101 HG -0.09 0.13 0.29 -0.04 1.64 1.93 1qn1A2 LEU 101 HD13 -0.47 -0.00 0.14 -0.04 0.93 0.55 1qn1A2 LEU 101 HD23 -0.03 -0.11 -0.10 -0.04 0.89 0.62 1qn1A2 THR 102 H 0.05 0.13 0.03 -0.55 8.28 7.93 1qn1A2 THR 102 HA 0.00 0.12 0.83 -0.75 4.39 4.60 1qn1A2 THR 102 HB 0.02 -0.08 0.03 -0.04 4.32 4.26 1qn1A2 THR 102 HG23 0.05 0.04 -0.27 -0.04 1.22 1.00 1qn1A2 GLY 103 H 0.03 0.29 0.16 -0.55 8.43 8.36 1qn1A2 GLY 103 HA2 0.03 0.16 0.28 -0.51 4.01 3.97 1qn1A2 GLY 103 HA3 0.04 -0.07 0.29 -0.51 4.01 3.76 1qn1A2 CYS 104 H 0.06 -0.02 0.07 -0.55 8.50 8.06 1qn1A2 CYS 104 HA 0.14 0.32 0.92 -0.75 4.58 5.21 1qn1A2 CYS 104 HB2 0.08 -0.13 0.19 -0.04 2.97 3.06 1qn1A2 CYS 104 HB3 0.17 0.03 0.07 -0.04 2.97 3.20 1qn1A2 LYS 105 H 0.05 0.02 0.14 -0.55 8.42 8.08 1qn1A2 LYS 105 HA 0.06 0.23 0.67 -0.75 4.32 4.53 1qn1A2 LYS 105 HB2 0.03 0.03 0.12 -0.04 1.87 2.02 1qn1A2 LYS 105 HB3 0.03 -0.04 0.24 -0.04 1.79 1.97 1qn1A2 LYS 105 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 1qn1A2 LYS 105 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1qn1A2 LYS 105 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 1qn1A2 LYS 105 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1qn1A2 LYS 105 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1qn1A2 LYS 105 HE3 0.02 -0.01 0.06 -0.04 2.99 3.01 1qn1A2 GLY 106 H 0.04 0.37 0.36 -0.55 8.43 8.66 1qn1A2 GLY 106 HA2 0.02 0.14 0.85 -0.51 4.01 4.51 1qn1A2 GLY 106 HA3 0.02 -0.07 0.28 -0.51 4.01 3.73 1qn1A2 SER 107 H 0.03 0.40 0.04 -0.55 8.46 8.39 1qn1A2 SER 107 HA 0.02 0.15 0.91 -0.75 4.49 4.82 1qn1A2 SER 107 HB2 0.02 -0.04 0.09 -0.04 3.95 3.99 1qn1A2 SER 107 HB3 0.03 -0.13 -0.70 -0.04 3.93 3.09 1qn1A2 ALA 108 H 0.01 0.09 0.07 -0.55 8.40 8.03 1qn1A2 ALA 108 HA 0.00 0.02 0.28 -0.75 4.34 3.88 1qn1A2 ALA 108 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1qn1A2 CYS 109 H -0.04 0.04 -0.76 -0.55 8.50 7.19 1qn1A2 CYS 109 HA -0.13 0.11 0.95 -0.75 4.58 4.75 1qn1A2 CYS 109 HB2 -0.24 0.11 -0.04 -0.04 2.97 2.76 1qn1A2 CYS 109 HB3 -0.59 -0.04 -0.02 -0.04 2.97 2.27 1qn1A2 HIS 110 H -0.09 0.09 0.13 -0.55 8.41 7.99 1qn1A2 HIS 110 HA 0.04 0.03 0.35 -0.75 4.63 4.29 1qn1A2 HIS 110 HB2 0.04 0.16 0.10 -0.04 3.26 3.52 1qn1A2 HIS 110 HB3 0.04 -0.05 0.05 -0.04 3.20 3.19 1qn1A2 HIS 110 HD2 0.10 0.03 -0.09 -0.04 6.97 6.96 1qn1A2 HIS 110 HE1 0.13 0.01 -0.08 -0.04 7.75 7.76 1qn1A2 PRO 111 HA 0.05 -0.05 0.63 -0.51 4.44 4.56 1qn1A2 PRO 111 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.17 1qn1A2 PRO 111 HB3 0.03 0.13 -0.06 -0.04 2.02 2.08 1qn1A2 PRO 111 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1qn1A2 PRO 111 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 1qn1A2 PRO 111 HD2 0.09 0.09 0.24 -0.04 3.68 4.06 1qn1A2 PRO 111 HD3 0.05 0.04 0.11 -0.04 3.65 3.80 1qn1A2 SER 112 H 0.03 0.06 0.08 -0.55 8.46 8.08 1qn1A2 SER 112 HA 0.02 0.02 0.18 -0.75 4.49 3.97 1qn1A2 SER 112 HB2 0.03 -0.04 -0.37 -0.04 3.95 3.52 1qn1A2 SER 112 HB3 0.03 0.19 0.31 -0.04 3.93 4.42