============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 7 0.900 8.805 25.916 -0.987 -99.200 -91.000 HIS 14 0.900 13.754 19.904 -12.699 -99.200 -91.000 HIS 40 0.900 11.059 20.891 6.163 -99.200 -91.000 HIS 47 0.900 15.839 15.063 -6.125 -99.200 -91.000 HIS 73 0.900 12.813 14.906 12.576 -99.200 -91.000 HIS 80 0.900 15.891 9.429 -0.328 -99.200 -91.000 TYR 93 0.840 16.798 20.095 16.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0qB1 ASN 1 HA -0.01 -0.10 0.13 -0.75 4.76 4.03 1n0qB1 ASN 1 HB2 0.02 0.06 0.01 -0.04 2.88 2.93 1n0qB1 ASN 1 HB3 0.01 -0.09 0.09 -0.04 2.79 2.76 1n0qB1 ASN 1 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1n0qB1 ASN 1 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 1n0qB1 GLY 2 H -0.02 0.03 0.07 -0.55 8.43 7.97 1n0qB1 GLY 2 HA2 -0.06 -0.06 0.61 -0.51 4.01 3.99 1n0qB1 GLY 2 HA3 -0.03 0.03 0.34 -0.51 4.01 3.83 1n0qB1 ARG 3 H -0.11 0.02 0.15 -0.55 8.46 7.97 1n0qB1 ARG 3 HA -0.52 0.04 0.32 -0.75 4.34 3.42 1n0qB1 ARG 3 HB2 -0.08 0.01 0.07 -0.04 1.90 1.85 1n0qB1 ARG 3 HB3 -0.08 0.02 -0.01 -0.04 1.80 1.69 1n0qB1 ARG 3 HG2 -0.49 0.01 0.02 -0.04 1.67 1.17 1n0qB1 ARG 3 HG3 -0.18 -0.07 0.09 -0.04 1.67 1.47 1n0qB1 ARG 3 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 1n0qB1 ARG 3 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 1n0qB1 THR 4 H 0.47 0.03 0.10 -0.55 8.28 8.34 1n0qB1 THR 4 HA 0.07 0.31 0.80 -0.75 4.39 4.82 1n0qB1 THR 4 HB 0.08 0.04 0.15 -0.04 4.32 4.55 1n0qB1 THR 4 HG23 0.14 0.06 -0.03 -0.04 1.22 1.35 1n0qB1 PRO 5 HA 0.05 0.08 0.43 -0.51 4.44 4.49 1n0qB1 PRO 5 HB2 0.02 0.02 0.06 -0.04 2.28 2.35 1n0qB1 PRO 5 HB3 0.02 0.06 0.07 -0.04 2.02 2.14 1n0qB1 PRO 5 HG2 0.02 0.10 0.07 -0.04 2.03 2.18 1n0qB1 PRO 5 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1n0qB1 PRO 5 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 1n0qB1 PRO 5 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 1n0qB1 LEU 6 H 0.03 0.17 -0.22 -0.55 8.37 7.81 1n0qB1 LEU 6 HA 0.01 0.07 0.37 -0.75 4.35 4.04 1n0qB1 LEU 6 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1n0qB1 LEU 6 HB3 -0.05 0.03 -0.01 -0.04 1.64 1.56 1n0qB1 LEU 6 HG -0.09 -0.05 -0.23 -0.04 1.64 1.22 1n0qB1 LEU 6 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1n0qB1 LEU 6 HD23 -0.07 0.06 -0.20 -0.04 0.89 0.64 1n0qB1 HIS 7 H 0.11 0.10 -0.25 -0.55 8.41 7.82 1n0qB1 HIS 7 HA 0.02 0.01 0.43 -0.75 4.63 4.34 1n0qB1 HIS 7 HB2 0.01 0.16 0.07 -0.04 3.26 3.46 1n0qB1 HIS 7 HB3 0.02 0.02 -0.12 -0.04 3.20 3.07 1n0qB1 HIS 7 HD2 0.03 -0.02 -0.35 -0.04 6.97 6.59 1n0qB1 HIS 7 HE1 0.01 0.05 -0.57 -0.04 7.75 7.20 1n0qB1 LEU 8 H 0.11 0.40 -0.30 -0.55 8.37 8.03 1n0qB1 LEU 8 HA 0.07 0.05 0.39 -0.75 4.35 4.10 1n0qB1 LEU 8 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 1n0qB1 LEU 8 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1n0qB1 LEU 8 HG 0.07 0.11 -0.11 -0.04 1.64 1.67 1n0qB1 LEU 8 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 1n0qB1 LEU 8 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1n0qB1 ALA 9 H 0.06 0.59 -0.01 -0.55 8.40 8.49 1n0qB1 ALA 9 HA 0.14 0.04 0.45 -0.75 4.34 4.21 1n0qB1 ALA 9 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1n0qB1 ALA 10 H 0.02 0.63 -0.22 -0.55 8.40 8.27 1n0qB1 ALA 10 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 1n0qB1 ALA 10 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1n0qB1 ARG 11 H 0.05 0.62 -0.12 -0.55 8.46 8.46 1n0qB1 ARG 11 HA 0.09 0.03 0.19 -0.75 4.34 3.90 1n0qB1 ARG 11 HB2 0.07 0.01 0.10 -0.04 1.90 2.05 1n0qB1 ARG 11 HB3 0.04 0.08 0.11 -0.04 1.80 1.99 1n0qB1 ARG 11 HG2 0.05 0.03 0.01 -0.04 1.67 1.73 1n0qB1 ARG 11 HG3 0.05 -0.07 -0.03 -0.04 1.67 1.58 1n0qB1 ARG 11 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 1n0qB1 ARG 11 HD3 0.04 0.04 -0.40 -0.04 3.22 2.86 1n0qB1 ASN 12 H -0.06 0.37 -0.36 -0.55 8.53 7.93 1n0qB1 ASN 12 HA -0.06 0.18 0.65 -0.75 4.76 4.77 1n0qB1 ASN 12 HB2 -0.25 0.03 0.08 -0.04 2.88 2.70 1n0qB1 ASN 12 HB3 -0.44 -0.05 0.13 -0.04 2.79 2.39 1n0qB1 ASN 12 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.97 1n0qB1 ASN 12 HD22 0.11 -0.05 -0.03 -0.04 7.74 7.74 1n0qB1 GLY 13 H -0.30 0.33 -0.48 -0.55 8.43 7.44 1n0qB1 GLY 13 HA2 -0.59 -0.03 0.27 -0.51 4.01 3.15 1n0qB1 GLY 13 HA3 -1.07 0.08 0.35 -0.51 4.01 2.86 1n0qB1 HIS 14 H -0.22 0.57 -0.10 -0.55 8.41 8.11 1n0qB1 HIS 14 HA -0.08 0.10 0.60 -0.75 4.63 4.51 1n0qB1 HIS 14 HB2 -0.04 -0.01 0.18 -0.04 3.26 3.35 1n0qB1 HIS 14 HB3 -0.04 -0.13 0.09 -0.04 3.20 3.08 1n0qB1 HIS 14 HD2 -0.05 -0.00 -0.07 -0.04 6.97 6.79 1n0qB1 HIS 14 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.67 1n0qB1 LEU 15 H -0.00 0.37 0.18 -0.55 8.37 8.37 1n0qB1 LEU 15 HA -0.02 0.05 0.11 -0.75 4.35 3.74 1n0qB1 LEU 15 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1n0qB1 LEU 15 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.70 1n0qB1 LEU 15 HG -0.01 0.00 -0.23 -0.04 1.64 1.37 1n0qB1 LEU 15 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.65 1n0qB1 LEU 15 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1n0qB1 GLU 16 H 0.01 0.13 -0.05 -0.55 8.60 8.14 1n0qB1 GLU 16 HA -0.00 0.12 0.45 -0.75 4.29 4.09 1n0qB1 GLU 16 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1n0qB1 GLU 16 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1n0qB1 GLU 16 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1n0qB1 GLU 16 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1n0qB1 VAL 17 H 0.02 0.09 -0.31 -0.55 8.24 7.48 1n0qB1 VAL 17 HA -0.01 0.07 0.44 -0.75 4.13 3.88 1n0qB1 VAL 17 HB 0.05 0.10 0.08 -0.04 2.12 2.31 1n0qB1 VAL 17 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 1n0qB1 VAL 17 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.85 1n0qB1 VAL 18 H 0.02 0.58 -0.16 -0.55 8.24 8.13 1n0qB1 VAL 18 HA 0.00 -0.04 0.33 -0.75 4.13 3.67 1n0qB1 VAL 18 HB -0.01 0.14 0.07 -0.04 2.12 2.28 1n0qB1 VAL 18 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1n0qB1 VAL 18 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.73 1n0qB1 LYS 19 H -0.00 0.51 -0.19 -0.55 8.42 8.18 1n0qB1 LYS 19 HA -0.01 0.03 0.33 -0.75 4.32 3.92 1n0qB1 LYS 19 HB2 -0.01 0.12 0.17 -0.04 1.87 2.12 1n0qB1 LYS 19 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.73 1n0qB1 LYS 19 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1n0qB1 LYS 19 HG3 -0.01 0.23 0.03 -0.04 1.46 1.68 1n0qB1 LYS 19 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1n0qB1 LYS 19 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 1n0qB1 LYS 19 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1n0qB1 LYS 19 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.80 1n0qB1 LEU 20 H -0.00 0.54 -0.11 -0.55 8.37 8.25 1n0qB1 LEU 20 HA -0.01 0.04 0.47 -0.75 4.35 4.09 1n0qB1 LEU 20 HB2 -0.01 0.05 0.13 -0.04 1.64 1.78 1n0qB1 LEU 20 HB3 -0.01 0.04 0.12 -0.04 1.64 1.76 1n0qB1 LEU 20 HG -0.01 -0.01 -0.09 -0.04 1.64 1.50 1n0qB1 LEU 20 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1n0qB1 LEU 20 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1n0qB1 LEU 21 H -0.00 0.60 -0.11 -0.55 8.37 8.31 1n0qB1 LEU 21 HA -0.00 0.03 0.39 -0.75 4.35 4.01 1n0qB1 LEU 21 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 1n0qB1 LEU 21 HB3 -0.00 -0.12 -0.02 -0.04 1.64 1.46 1n0qB1 LEU 21 HG 0.00 0.12 0.01 -0.04 1.64 1.73 1n0qB1 LEU 21 HD13 0.01 -0.05 -0.26 -0.04 0.93 0.59 1n0qB1 LEU 21 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1n0qB1 LEU 22 H -0.01 0.62 -0.13 -0.55 8.37 8.31 1n0qB1 LEU 22 HA -0.01 0.02 0.49 -0.75 4.35 4.10 1n0qB1 LEU 22 HB2 -0.01 0.12 0.16 -0.04 1.64 1.86 1n0qB1 LEU 22 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1n0qB1 LEU 22 HG -0.02 0.02 0.01 -0.04 1.64 1.62 1n0qB1 LEU 22 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1n0qB1 LEU 22 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1n0qB1 GLU 23 H -0.01 0.52 -0.11 -0.55 8.60 8.46 1n0qB1 GLU 23 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1n0qB1 GLU 23 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 1n0qB1 GLU 23 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 1n0qB1 GLU 23 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1n0qB1 GLU 23 HG3 -0.01 0.07 0.06 -0.04 2.34 2.43 1n0qB1 ALA 24 H -0.00 0.40 -0.24 -0.55 8.40 8.01 1n0qB1 ALA 24 HA -0.00 0.05 0.49 -0.75 4.34 4.12 1n0qB1 ALA 24 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1n0qB1 GLY 25 H -0.00 0.28 -0.39 -0.55 8.43 7.76 1n0qB1 GLY 25 HA2 -0.00 0.08 0.23 -0.51 4.01 3.81 1n0qB1 GLY 25 HA3 -0.00 0.11 0.76 -0.51 4.01 4.37 1n0qB1 ALA 26 H -0.01 0.45 0.14 -0.55 8.40 8.44 1n0qB1 ALA 26 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 1n0qB1 ALA 26 HB3 -0.01 -0.03 -0.09 -0.04 1.41 1.24 1n0qB1 ASP 27 H -0.00 0.08 0.17 -0.55 8.40 8.10 1n0qB1 ASP 27 HA -0.01 0.16 0.68 -0.75 4.63 4.70 1n0qB1 ASP 27 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 1n0qB1 ASP 27 HB3 0.01 -0.06 0.22 -0.04 2.70 2.82 1n0qB1 VAL 28 H -0.02 0.32 0.19 -0.55 8.24 8.18 1n0qB1 VAL 28 HA -0.06 0.01 0.22 -0.75 4.13 3.54 1n0qB1 VAL 28 HB -0.03 0.16 0.06 -0.04 2.12 2.27 1n0qB1 VAL 28 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.68 1n0qB1 VAL 28 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 1n0qB1 ASN 29 H -0.02 0.07 -0.29 -0.55 8.53 7.75 1n0qB1 ASN 29 HA -0.03 0.13 0.84 -0.75 4.76 4.95 1n0qB1 ASN 29 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 1n0qB1 ASN 29 HB3 0.00 0.02 0.17 -0.04 2.79 2.94 1n0qB1 ASN 29 HD21 -0.02 0.37 0.07 -0.04 7.03 7.41 1n0qB1 ASN 29 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1n0qB1 ALA 30 H -0.02 0.30 -0.34 -0.55 8.40 7.80 1n0qB1 ALA 30 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1n0qB1 ALA 30 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 1n0qB1 LYS 31 H 0.09 0.17 0.16 -0.55 8.42 8.29 1n0qB1 LYS 31 HA 0.19 0.21 0.60 -0.75 4.32 4.56 1n0qB1 LYS 31 HB2 0.05 -0.00 0.09 -0.04 1.87 1.96 1n0qB1 LYS 31 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 1n0qB1 LYS 31 HG2 0.09 0.00 -0.33 -0.04 1.46 1.18 1n0qB1 LYS 31 HG3 0.06 0.08 -0.15 -0.04 1.46 1.40 1n0qB1 LYS 31 HD2 0.03 -0.05 0.00 -0.04 1.69 1.64 1n0qB1 LYS 31 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1n0qB1 LYS 31 HE2 0.04 0.01 0.08 -0.04 2.99 3.08 1n0qB1 LYS 31 HE3 0.07 0.21 0.02 -0.04 2.99 3.25 1n0qB1 ASP 32 H 0.02 0.42 0.13 -0.55 8.40 8.42 1n0qB1 ASP 32 HA -0.16 0.49 0.48 -0.75 4.63 4.68 1n0qB1 ASP 32 HB2 -0.24 -0.14 0.17 -0.04 2.71 2.46 1n0qB1 ASP 32 HB3 -0.74 -0.00 0.02 -0.04 2.70 1.94 1n0qB1 LYS 33 H -0.09 0.01 0.19 -0.55 8.42 7.98 1n0qB1 LYS 33 HA -0.03 0.27 0.41 -0.75 4.32 4.22 1n0qB1 LYS 33 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.81 1n0qB1 LYS 33 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1n0qB1 LYS 33 HG2 -0.03 0.11 -0.15 -0.04 1.46 1.36 1n0qB1 LYS 33 HG3 -0.04 -0.00 -0.19 -0.04 1.46 1.19 1n0qB1 LYS 33 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.59 1n0qB1 LYS 33 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1n0qB1 LYS 33 HE2 -0.02 0.04 -0.13 -0.04 2.99 2.84 1n0qB1 LYS 33 HE3 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1n0qB1 ASN 34 H -0.06 -0.04 -0.34 -0.55 8.53 7.54 1n0qB1 ASN 34 HA -0.04 0.29 0.88 -0.75 4.76 5.14 1n0qB1 ASN 34 HB2 -0.06 -0.08 0.02 -0.04 2.88 2.71 1n0qB1 ASN 34 HB3 -0.05 -0.00 0.15 -0.04 2.79 2.84 1n0qB1 ASN 34 HD21 -0.03 0.05 -0.03 -0.04 7.03 6.98 1n0qB1 ASN 34 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.61 1n0qB1 GLY 35 H -0.04 0.64 -0.38 -0.55 8.43 8.10 1n0qB1 GLY 35 HA2 -0.01 0.20 0.26 -0.51 4.01 3.94 1n0qB1 GLY 35 HA3 -0.04 0.01 0.55 -0.51 4.01 4.02 1n0qB1 ARG 36 H -0.07 -0.07 -0.25 -0.55 8.46 7.51 1n0qB1 ARG 36 HA -0.44 0.14 0.57 -0.75 4.34 3.86 1n0qB1 ARG 36 HB2 -0.04 -0.11 0.01 -0.04 1.90 1.73 1n0qB1 ARG 36 HB3 0.06 0.10 -0.12 -0.04 1.80 1.80 1n0qB1 ARG 36 HG2 -0.08 0.04 -0.11 -0.04 1.67 1.48 1n0qB1 ARG 36 HG3 -0.56 0.04 -0.09 -0.04 1.67 1.02 1n0qB1 ARG 36 HD2 -0.18 0.03 -0.28 -0.04 3.22 2.75 1n0qB1 ARG 36 HD3 -0.09 -0.06 -0.09 -0.04 3.22 2.94 1n0qB1 THR 37 H 0.74 0.07 0.12 -0.55 8.28 8.66 1n0qB1 THR 37 HA 0.19 0.64 0.81 -0.75 4.39 5.27 1n0qB1 THR 37 HB -0.01 0.14 0.17 -0.04 4.32 4.58 1n0qB1 THR 37 HG23 0.11 0.08 -0.10 -0.04 1.22 1.26 1n0qB1 PRO 38 HA -0.06 0.04 0.46 -0.51 4.44 4.37 1n0qB1 PRO 38 HB2 -0.12 0.08 0.02 -0.04 2.28 2.22 1n0qB1 PRO 38 HB3 -0.13 0.04 -0.09 -0.04 2.02 1.80 1n0qB1 PRO 38 HG2 -0.27 0.12 -0.03 -0.04 2.03 1.81 1n0qB1 PRO 38 HG3 -0.79 -0.14 -0.10 -0.04 2.03 0.97 1n0qB1 PRO 38 HD2 -0.17 0.37 0.22 -0.04 3.68 4.05 1n0qB1 PRO 38 HD3 -0.52 0.45 0.16 -0.04 3.65 3.70 1n0qB1 LEU 39 H -0.05 0.25 -0.21 -0.55 8.37 7.81 1n0qB1 LEU 39 HA -0.04 0.05 0.37 -0.75 4.35 3.98 1n0qB1 LEU 39 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.57 1n0qB1 LEU 39 HB3 -0.12 0.03 -0.00 -0.04 1.64 1.51 1n0qB1 LEU 39 HG -0.14 -0.04 -0.24 -0.04 1.64 1.18 1n0qB1 LEU 39 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.81 1n0qB1 LEU 39 HD23 -0.12 0.05 -0.18 -0.04 0.89 0.61 1n0qB1 HIS 40 H 0.04 0.12 -0.24 -0.55 8.41 7.78 1n0qB1 HIS 40 HA -0.02 0.01 0.41 -0.75 4.63 4.27 1n0qB1 HIS 40 HB2 0.03 0.13 0.04 -0.04 3.26 3.43 1n0qB1 HIS 40 HB3 0.01 0.02 -0.14 -0.04 3.20 3.05 1n0qB1 HIS 40 HD2 -0.03 -0.02 -0.36 -0.04 6.97 6.52 1n0qB1 HIS 40 HE1 -0.02 0.04 -0.49 -0.04 7.75 7.23 1n0qB1 LEU 41 H 0.13 0.36 -0.34 -0.55 8.37 7.97 1n0qB1 LEU 41 HA 0.07 0.07 0.40 -0.75 4.35 4.14 1n0qB1 LEU 41 HB2 0.09 0.07 0.06 -0.04 1.64 1.82 1n0qB1 LEU 41 HB3 0.08 0.01 0.02 -0.04 1.64 1.70 1n0qB1 LEU 41 HG 0.18 0.13 -0.08 -0.04 1.64 1.84 1n0qB1 LEU 41 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 1n0qB1 LEU 41 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 1n0qB1 ALA 42 H 0.04 0.56 -0.08 -0.55 8.40 8.36 1n0qB1 ALA 42 HA 0.10 0.20 0.40 -0.75 4.34 4.29 1n0qB1 ALA 42 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1n0qB1 ALA 43 H -0.00 0.63 -0.23 -0.55 8.40 8.26 1n0qB1 ALA 43 HA -0.05 -0.05 0.31 -0.75 4.34 3.79 1n0qB1 ALA 43 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1n0qB1 ARG 44 H 0.03 0.54 -0.19 -0.55 8.46 8.29 1n0qB1 ARG 44 HA 0.10 0.04 0.08 -0.75 4.34 3.81 1n0qB1 ARG 44 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 1n0qB1 ARG 44 HB3 0.04 0.09 0.09 -0.04 1.80 1.98 1n0qB1 ARG 44 HG2 0.04 0.03 -0.18 -0.04 1.67 1.52 1n0qB1 ARG 44 HG3 0.06 0.05 0.04 -0.04 1.67 1.77 1n0qB1 ARG 44 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 1n0qB1 ARG 44 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.12 1n0qB1 ASN 45 H -0.09 0.31 -0.44 -0.55 8.53 7.75 1n0qB1 ASN 45 HA -0.09 0.13 0.65 -0.75 4.76 4.69 1n0qB1 ASN 45 HB2 -0.20 0.11 0.17 -0.04 2.88 2.92 1n0qB1 ASN 45 HB3 -0.47 -0.05 0.16 -0.04 2.79 2.39 1n0qB1 ASN 45 HD21 0.03 -0.15 0.00 -0.04 7.03 6.88 1n0qB1 ASN 45 HD22 0.08 0.56 0.16 -0.04 7.74 8.50 1n0qB1 GLY 46 H -0.39 0.33 -0.36 -0.55 8.43 7.47 1n0qB1 GLY 46 HA2 -0.63 -0.05 0.28 -0.51 4.01 3.11 1n0qB1 GLY 46 HA3 -1.17 0.08 0.38 -0.51 4.01 2.79 1n0qB1 HIS 47 H -0.28 0.60 -0.08 -0.55 8.41 8.10 1n0qB1 HIS 47 HA -0.09 0.11 0.53 -0.75 4.63 4.43 1n0qB1 HIS 47 HB2 -0.07 0.01 0.20 -0.04 3.26 3.36 1n0qB1 HIS 47 HB3 -0.06 -0.18 0.12 -0.04 3.20 3.03 1n0qB1 HIS 47 HD2 -0.07 0.15 0.01 -0.04 6.97 7.02 1n0qB1 HIS 47 HE1 -0.07 -0.01 -0.06 -0.04 7.75 7.57 1n0qB1 LEU 48 H -0.01 0.43 0.22 -0.55 8.37 8.47 1n0qB1 LEU 48 HA -0.02 0.04 0.18 -0.75 4.35 3.80 1n0qB1 LEU 48 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 1n0qB1 LEU 48 HB3 -0.00 -0.00 0.11 -0.04 1.64 1.70 1n0qB1 LEU 48 HG -0.00 -0.02 -0.22 -0.04 1.64 1.36 1n0qB1 LEU 48 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.71 1n0qB1 LEU 48 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1n0qB1 GLU 49 H 0.01 0.15 -0.06 -0.55 8.60 8.15 1n0qB1 GLU 49 HA -0.00 0.12 0.48 -0.75 4.29 4.13 1n0qB1 GLU 49 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1n0qB1 GLU 49 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1n0qB1 GLU 49 HG2 0.00 -0.03 0.06 -0.04 2.34 2.32 1n0qB1 GLU 49 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1n0qB1 VAL 50 H 0.01 0.11 -0.30 -0.55 8.24 7.51 1n0qB1 VAL 50 HA -0.01 0.05 0.46 -0.75 4.13 3.87 1n0qB1 VAL 50 HB 0.04 0.17 0.09 -0.04 2.12 2.37 1n0qB1 VAL 50 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1n0qB1 VAL 50 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 1n0qB1 VAL 51 H 0.00 0.59 -0.13 -0.55 8.24 8.16 1n0qB1 VAL 51 HA -0.02 -0.03 0.37 -0.75 4.13 3.69 1n0qB1 VAL 51 HB -0.02 0.12 0.09 -0.04 2.12 2.27 1n0qB1 VAL 51 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1n0qB1 VAL 51 HG23 -0.02 0.04 -0.18 -0.04 0.95 0.74 1n0qB1 LYS 52 H -0.01 0.53 -0.18 -0.55 8.42 8.21 1n0qB1 LYS 52 HA -0.02 0.03 0.33 -0.75 4.32 3.91 1n0qB1 LYS 52 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 1n0qB1 LYS 52 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.72 1n0qB1 LYS 52 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.42 1n0qB1 LYS 52 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 1n0qB1 LYS 52 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1n0qB1 LYS 52 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 1n0qB1 LYS 52 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1n0qB1 LYS 52 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1n0qB1 LEU 53 H -0.01 0.46 -0.21 -0.55 8.37 8.05 1n0qB1 LEU 53 HA -0.01 0.04 0.38 -0.75 4.35 4.01 1n0qB1 LEU 53 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1n0qB1 LEU 53 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1n0qB1 LEU 53 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 1n0qB1 LEU 53 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1n0qB1 LEU 53 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 1n0qB1 LEU 54 H -0.02 0.63 -0.12 -0.55 8.37 8.31 1n0qB1 LEU 54 HA -0.03 0.05 0.44 -0.75 4.35 4.05 1n0qB1 LEU 54 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 1n0qB1 LEU 54 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.44 1n0qB1 LEU 54 HG -0.03 0.13 -0.03 -0.04 1.64 1.68 1n0qB1 LEU 54 HD13 -0.03 -0.05 -0.27 -0.04 0.93 0.53 1n0qB1 LEU 54 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1n0qB1 LEU 55 H -0.03 0.60 -0.18 -0.55 8.37 8.22 1n0qB1 LEU 55 HA -0.03 0.02 0.42 -0.75 4.35 4.00 1n0qB1 LEU 55 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 1n0qB1 LEU 55 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 1n0qB1 LEU 55 HG -0.04 -0.00 -0.00 -0.04 1.64 1.55 1n0qB1 LEU 55 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1n0qB1 LEU 55 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1n0qB1 GLU 56 H -0.02 0.51 -0.13 -0.55 8.60 8.41 1n0qB1 GLU 56 HA -0.01 0.02 0.40 -0.75 4.29 3.94 1n0qB1 GLU 56 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1n0qB1 GLU 56 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 1n0qB1 GLU 56 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.22 1n0qB1 GLU 56 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 1n0qB1 ALA 57 H -0.02 0.33 -0.42 -0.55 8.40 7.74 1n0qB1 ALA 57 HA -0.01 0.11 0.56 -0.75 4.34 4.24 1n0qB1 ALA 57 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.43 1n0qB1 GLY 58 H -0.02 0.46 -0.44 -0.55 8.43 7.88 1n0qB1 GLY 58 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 1n0qB1 GLY 58 HA3 -0.02 0.09 0.64 -0.51 4.01 4.21 1n0qB1 ALA 59 H -0.03 0.53 0.04 -0.55 8.40 8.40 1n0qB1 ALA 59 HA -0.04 -0.02 0.32 -0.75 4.34 3.84 1n0qB1 ALA 59 HB3 -0.06 -0.03 -0.19 -0.04 1.41 1.09 1n0qB1 ASP 60 H -0.05 0.10 0.13 -0.55 8.40 8.04 1n0qB1 ASP 60 HA -0.05 0.19 0.82 -0.75 4.63 4.84 1n0qB1 ASP 60 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1n0qB1 ASP 60 HB3 -0.05 -0.08 0.17 -0.04 2.70 2.70 1n0qB1 VAL 61 H -0.07 0.35 0.09 -0.55 8.24 8.06 1n0qB1 VAL 61 HA -0.13 0.02 0.35 -0.75 4.13 3.61 1n0qB1 VAL 61 HB -0.07 0.12 0.07 -0.04 2.12 2.20 1n0qB1 VAL 61 HG13 -0.09 0.03 -0.28 -0.04 0.97 0.59 1n0qB1 VAL 61 HG23 -0.09 -0.02 -0.00 -0.04 0.95 0.80 1n0qB1 ASN 62 H -0.14 0.07 -0.45 -0.55 8.53 7.46 1n0qB1 ASN 62 HA -0.38 0.09 0.78 -0.75 4.76 4.50 1n0qB1 ASN 62 HB2 -0.18 0.04 0.02 -0.04 2.88 2.71 1n0qB1 ASN 62 HB3 -0.59 0.04 0.14 -0.04 2.79 2.33 1n0qB1 ASN 62 HD21 -0.05 0.52 -0.01 -0.04 7.03 7.45 1n0qB1 ASN 62 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1n0qB1 ALA 63 H -0.17 0.32 -0.27 -0.55 8.40 7.74 1n0qB1 ALA 63 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1n0qB1 ALA 63 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1n0qB1 LYS 64 H 0.06 0.16 0.20 -0.55 8.42 8.29 1n0qB1 LYS 64 HA 0.12 0.29 0.74 -0.75 4.32 4.72 1n0qB1 LYS 64 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1n0qB1 LYS 64 HB3 0.06 -0.01 -0.08 -0.04 1.79 1.73 1n0qB1 LYS 64 HG2 0.07 0.09 -0.25 -0.04 1.46 1.33 1n0qB1 LYS 64 HG3 0.01 0.13 -0.30 -0.04 1.46 1.26 1n0qB1 LYS 64 HD2 0.08 -0.04 0.00 -0.04 1.69 1.69 1n0qB1 LYS 64 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 1n0qB1 LYS 64 HE2 0.26 0.01 -0.00 -0.04 2.99 3.22 1n0qB1 LYS 64 HE3 0.15 0.04 -0.02 -0.04 2.99 3.11 1n0qB1 ASP 65 H 0.04 0.46 0.17 -0.55 8.40 8.53 1n0qB1 ASP 65 HA -0.09 0.36 0.66 -0.75 4.63 4.82 1n0qB1 ASP 65 HB2 -0.19 0.16 0.05 -0.04 2.71 2.69 1n0qB1 ASP 65 HB3 -0.61 -0.01 -0.10 -0.04 2.70 1.94 1n0qB1 LYS 66 H -0.06 0.62 0.25 -0.55 8.42 8.68 1n0qB1 LYS 66 HA -0.00 0.14 0.32 -0.75 4.32 4.03 1n0qB1 LYS 66 HB2 -0.02 0.03 0.08 -0.04 1.87 1.91 1n0qB1 LYS 66 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 1n0qB1 LYS 66 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1n0qB1 LYS 66 HG3 -0.02 -0.03 -0.46 -0.04 1.46 0.90 1n0qB1 LYS 66 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1n0qB1 LYS 66 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1n0qB1 LYS 66 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1n0qB1 LYS 66 HE3 -0.02 -0.06 -0.21 -0.04 2.99 2.67 1n0qB1 ASN 67 H -0.01 -0.01 -0.33 -0.55 8.53 7.64 1n0qB1 ASN 67 HA 0.01 0.25 0.80 -0.75 4.76 5.07 1n0qB1 ASN 67 HB2 0.01 -0.09 0.02 -0.04 2.88 2.78 1n0qB1 ASN 67 HB3 0.02 0.05 0.14 -0.04 2.79 2.95 1n0qB1 ASN 67 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 1n0qB1 ASN 67 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1n0qB1 GLY 68 H 0.03 0.55 -0.36 -0.55 8.43 8.10 1n0qB1 GLY 68 HA2 0.07 0.09 0.24 -0.51 4.01 3.89 1n0qB1 GLY 68 HA3 0.07 0.10 0.47 -0.51 4.01 4.14 1n0qB1 ARG 69 H 0.06 -0.08 -0.30 -0.55 8.46 7.59 1n0qB1 ARG 69 HA 0.34 0.16 0.59 -0.75 4.34 4.68 1n0qB1 ARG 69 HB2 0.08 -0.08 -0.02 -0.04 1.90 1.83 1n0qB1 ARG 69 HB3 0.19 0.02 -0.01 -0.04 1.80 1.95 1n0qB1 ARG 69 HG2 0.11 0.13 -0.24 -0.04 1.67 1.63 1n0qB1 ARG 69 HG3 0.06 -0.06 -0.08 -0.04 1.67 1.55 1n0qB1 ARG 69 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 1n0qB1 ARG 69 HD3 0.15 -0.01 -0.06 -0.04 3.22 3.26 1n0qB1 THR 70 H -0.55 0.08 0.20 -0.55 8.28 7.46 1n0qB1 THR 70 HA -0.06 0.62 0.91 -0.75 4.39 5.12 1n0qB1 THR 70 HB -0.39 0.11 0.20 -0.04 4.32 4.19 1n0qB1 THR 70 HG23 -0.34 0.07 -0.09 -0.04 1.22 0.82 1n0qB1 PRO 71 HA -0.08 0.05 0.45 -0.51 4.44 4.36 1n0qB1 PRO 71 HB2 -0.18 0.08 0.03 -0.04 2.28 2.17 1n0qB1 PRO 71 HB3 -0.17 0.04 -0.09 -0.04 2.02 1.77 1n0qB1 PRO 71 HG2 -0.34 0.12 -0.01 -0.04 2.03 1.75 1n0qB1 PRO 71 HG3 -0.78 -0.12 -0.07 -0.04 2.03 1.03 1n0qB1 PRO 71 HD2 -0.35 0.34 0.26 -0.04 3.68 3.89 1n0qB1 PRO 71 HD3 -0.62 0.45 0.19 -0.04 3.65 3.64 1n0qB1 LEU 72 H -0.21 0.20 -0.19 -0.55 8.37 7.63 1n0qB1 LEU 72 HA -0.02 0.06 0.30 -0.75 4.35 3.94 1n0qB1 LEU 72 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.55 1n0qB1 LEU 72 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.44 1n0qB1 LEU 72 HG 0.15 0.02 -0.31 -0.04 1.64 1.46 1n0qB1 LEU 72 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 1n0qB1 LEU 72 HD23 0.12 0.05 -0.19 -0.04 0.89 0.83 1n0qB1 HIS 73 H -0.22 0.12 -0.30 -0.55 8.41 7.47 1n0qB1 HIS 73 HA 0.02 0.08 0.27 -0.75 4.63 4.25 1n0qB1 HIS 73 HB2 0.04 0.07 0.11 -0.04 3.26 3.44 1n0qB1 HIS 73 HB3 0.03 0.05 0.05 -0.04 3.20 3.28 1n0qB1 HIS 73 HD2 0.03 -0.07 -0.13 -0.04 6.97 6.76 1n0qB1 HIS 73 HE1 0.09 0.15 0.08 -0.04 7.75 8.03 1n0qB1 LEU 74 H 0.08 0.36 -0.23 -0.55 8.37 8.04 1n0qB1 LEU 74 HA 0.08 0.06 0.35 -0.75 4.35 4.09 1n0qB1 LEU 74 HB2 0.09 0.05 0.09 -0.04 1.64 1.82 1n0qB1 LEU 74 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 1n0qB1 LEU 74 HG 0.16 0.11 -0.09 -0.04 1.64 1.78 1n0qB1 LEU 74 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.90 1n0qB1 LEU 74 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1n0qB1 ALA 75 H 0.05 0.53 -0.18 -0.55 8.40 8.26 1n0qB1 ALA 75 HA 0.15 0.21 0.37 -0.75 4.34 4.32 1n0qB1 ALA 75 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 1n0qB1 ALA 76 H 0.06 0.63 -0.14 -0.55 8.40 8.41 1n0qB1 ALA 76 HA 0.01 -0.05 0.33 -0.75 4.34 3.88 1n0qB1 ALA 76 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1n0qB1 ARG 77 H 0.03 0.49 -0.22 -0.55 8.46 8.21 1n0qB1 ARG 77 HA -0.01 0.00 0.40 -0.75 4.34 3.97 1n0qB1 ARG 77 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1n0qB1 ARG 77 HB3 0.02 0.14 0.14 -0.04 1.80 2.07 1n0qB1 ARG 77 HG2 -0.01 0.03 -0.20 -0.04 1.67 1.45 1n0qB1 ARG 77 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 1n0qB1 ARG 77 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1n0qB1 ARG 77 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1n0qB1 ASN 78 H -0.05 0.32 -0.39 -0.55 8.53 7.87 1n0qB1 ASN 78 HA -0.13 0.13 0.81 -0.75 4.76 4.82 1n0qB1 ASN 78 HB2 -0.07 0.13 0.20 -0.04 2.88 3.10 1n0qB1 ASN 78 HB3 -0.37 -0.05 0.21 -0.04 2.79 2.53 1n0qB1 ASN 78 HD21 0.03 -0.14 0.01 -0.04 7.03 6.89 1n0qB1 ASN 78 HD22 0.09 0.51 0.16 -0.04 7.74 8.45 1n0qB1 GLY 79 H -0.12 0.43 -0.40 -0.55 8.43 7.80 1n0qB1 GLY 79 HA2 -0.08 0.03 0.28 -0.51 4.01 3.74 1n0qB1 GLY 79 HA3 -0.13 0.02 0.30 -0.51 4.01 3.69 1n0qB1 HIS 80 H -0.15 0.56 -0.18 -0.55 8.41 8.09 1n0qB1 HIS 80 HA -0.02 0.11 0.66 -0.75 4.63 4.62 1n0qB1 HIS 80 HB2 -0.02 0.02 0.19 -0.04 3.26 3.40 1n0qB1 HIS 80 HB3 -0.03 -0.20 0.14 -0.04 3.20 3.07 1n0qB1 HIS 80 HD2 -0.04 0.10 0.02 -0.04 6.97 7.00 1n0qB1 HIS 80 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.58 1n0qB1 LEU 81 H 0.04 0.44 0.16 -0.55 8.37 8.46 1n0qB1 LEU 81 HA 0.03 0.06 0.17 -0.75 4.35 3.85 1n0qB1 LEU 81 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1n0qB1 LEU 81 HB3 0.01 0.00 0.02 -0.04 1.64 1.64 1n0qB1 LEU 81 HG 0.00 0.22 0.08 -0.04 1.64 1.90 1n0qB1 LEU 81 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1n0qB1 LEU 81 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1n0qB1 GLU 82 H 0.04 0.14 -0.08 -0.55 8.60 8.16 1n0qB1 GLU 82 HA 0.02 0.12 0.53 -0.75 4.29 4.20 1n0qB1 GLU 82 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 1n0qB1 GLU 82 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1n0qB1 GLU 82 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1n0qB1 GLU 82 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1n0qB1 VAL 83 H 0.04 0.13 -0.25 -0.55 8.24 7.60 1n0qB1 VAL 83 HA -0.00 0.03 0.47 -0.75 4.13 3.88 1n0qB1 VAL 83 HB 0.05 0.20 0.11 -0.04 2.12 2.44 1n0qB1 VAL 83 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 1n0qB1 VAL 83 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 1n0qB1 VAL 84 H 0.04 0.59 -0.13 -0.55 8.24 8.19 1n0qB1 VAL 84 HA 0.02 -0.03 0.35 -0.75 4.13 3.71 1n0qB1 VAL 84 HB 0.03 0.11 0.09 -0.04 2.12 2.31 1n0qB1 VAL 84 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1n0qB1 VAL 84 HG23 0.04 0.05 -0.13 -0.04 0.95 0.86 1n0qB1 LYS 85 H 0.02 0.56 -0.17 -0.55 8.42 8.27 1n0qB1 LYS 85 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1n0qB1 LYS 85 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 1n0qB1 LYS 85 HB3 0.01 0.09 0.19 -0.04 1.79 2.03 1n0qB1 LYS 85 HG2 0.01 0.01 -0.21 -0.04 1.46 1.22 1n0qB1 LYS 85 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1n0qB1 LYS 85 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1n0qB1 LYS 85 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1n0qB1 LYS 85 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1n0qB1 LYS 85 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1n0qB1 LEU 86 H 0.00 0.50 -0.18 -0.55 8.37 8.15 1n0qB1 LEU 86 HA -0.00 0.03 0.37 -0.75 4.35 4.00 1n0qB1 LEU 86 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 1n0qB1 LEU 86 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 1n0qB1 LEU 86 HG -0.02 0.01 -0.25 -0.04 1.64 1.34 1n0qB1 LEU 86 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 1n0qB1 LEU 86 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 1n0qB1 LEU 87 H -0.01 0.68 -0.09 -0.55 8.37 8.40 1n0qB1 LEU 87 HA -0.03 0.02 0.38 -0.75 4.35 3.96 1n0qB1 LEU 87 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 1n0qB1 LEU 87 HB3 -0.05 -0.11 -0.03 -0.04 1.64 1.41 1n0qB1 LEU 87 HG -0.03 0.17 -0.01 -0.04 1.64 1.72 1n0qB1 LEU 87 HD13 -0.04 -0.05 -0.27 -0.04 0.93 0.53 1n0qB1 LEU 87 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1n0qB1 LEU 88 H 0.00 0.69 -0.09 -0.55 8.37 8.42 1n0qB1 LEU 88 HA 0.01 0.02 0.48 -0.75 4.35 4.11 1n0qB1 LEU 88 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 1n0qB1 LEU 88 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1n0qB1 LEU 88 HG 0.02 0.03 0.02 -0.04 1.64 1.67 1n0qB1 LEU 88 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1n0qB1 LEU 88 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1n0qB1 GLU 89 H 0.00 0.52 -0.18 -0.55 8.60 8.40 1n0qB1 GLU 89 HA 0.01 0.02 0.44 -0.75 4.29 4.00 1n0qB1 GLU 89 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 1n0qB1 GLU 89 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 1n0qB1 GLU 89 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1n0qB1 GLU 89 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 1n0qB1 ALA 90 H -0.01 0.34 -0.44 -0.55 8.40 7.74 1n0qB1 ALA 90 HA -0.01 0.11 0.70 -0.75 4.34 4.39 1n0qB1 ALA 90 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.44 1n0qB1 GLY 91 H 0.01 0.49 -0.36 -0.55 8.43 8.02 1n0qB1 GLY 91 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 1n0qB1 GLY 91 HA3 0.02 0.04 0.54 -0.51 4.01 4.10 1n0qB1 ALA 92 H -0.01 0.44 -0.02 -0.55 8.40 8.26 1n0qB1 ALA 92 HA -0.13 -0.02 0.31 -0.75 4.34 3.75 1n0qB1 ALA 92 HB3 -0.06 -0.05 -0.22 -0.04 1.41 1.04 1n0qB1 TYR 93 H -0.39 0.10 0.04 -0.55 8.29 7.48 1n0qB1 TYR 93 HA 0.05 0.21 0.21 -0.75 4.56 4.26 1n0qB1 TYR 93 HB2 0.06 -0.00 0.07 -0.04 3.06 3.15 1n0qB1 TYR 93 HB3 0.03 0.13 -0.01 -0.04 2.98 3.08 1n0qB1 TYR 93 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 1n0qB1 TYR 93 HE2 0.02 0.02 0.01 -0.04 6.85 6.86