============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 11 1.000 -13.855 -0.412 -1.182 -99.200 -91.000 HIS 18 0.900 -17.734 1.577 4.850 -99.200 -91.000 HIS 29 0.900 -21.393 9.281 0.617 -99.200 -91.000 PHE 44 1.000 -23.389 5.488 8.694 -99.200 -91.000 TYR 46 0.840 -20.154 8.999 10.331 -99.200 -91.000 HIS 53 0.900 -10.550 9.057 16.940 -99.200 -91.000 TRP 57 1.040 -11.310 8.267 9.063 -99.200 -91.000 TRP6 57 1.020 -10.459 6.815 10.709 -99.200 -91.000 PHE 65 1.000 -11.699 2.558 11.929 -99.200 -91.000 PHE 80 1.000 -12.601 -5.260 8.153 -99.200 -91.000 TYR 95 0.840 -10.244 0.458 -5.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6dA13 MET 1 HA 0.02 -0.12 0.25 -0.75 4.52 3.91 1i6dA13 MET 1 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 1i6dA13 MET 1 HB3 0.02 0.04 -0.09 -0.04 2.03 1.96 1i6dA13 MET 1 HG2 0.02 -0.04 -0.06 -0.04 2.63 2.51 1i6dA13 MET 1 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 1i6dA13 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1i6dA13 ALA 2 H 0.02 0.00 -0.21 -0.55 8.40 7.67 1i6dA13 ALA 2 HA 0.03 0.13 0.04 -0.75 4.34 3.79 1i6dA13 ALA 2 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1i6dA13 ASP 3 H 0.02 0.06 -0.23 -0.55 8.40 7.70 1i6dA13 ASP 3 HA 0.02 0.26 0.78 -0.75 4.63 4.94 1i6dA13 ASP 3 HB2 0.01 0.18 -0.05 -0.04 2.71 2.80 1i6dA13 ASP 3 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 1i6dA13 PRO 4 HA 0.11 0.15 0.39 -0.51 4.44 4.58 1i6dA13 PRO 4 HB2 0.15 0.07 -0.03 -0.04 2.28 2.42 1i6dA13 PRO 4 HB3 0.11 0.10 -0.40 -0.04 2.02 1.79 1i6dA13 PRO 4 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 1i6dA13 PRO 4 HG3 0.04 0.14 -0.01 -0.04 2.03 2.16 1i6dA13 PRO 4 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1i6dA13 PRO 4 HD3 0.03 0.39 0.14 -0.04 3.65 4.17 1i6dA13 ALA 5 H 0.02 0.14 -0.15 -0.55 8.40 7.86 1i6dA13 ALA 5 HA -0.03 0.14 0.59 -0.75 4.34 4.28 1i6dA13 ALA 5 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1i6dA13 ALA 6 H -0.02 0.08 -0.16 -0.55 8.40 7.76 1i6dA13 ALA 6 HA -0.04 0.08 0.58 -0.75 4.34 4.21 1i6dA13 ALA 6 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1i6dA13 GLY 7 H -0.03 0.45 -0.16 -0.55 8.43 8.15 1i6dA13 GLY 7 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.66 1i6dA13 GLY 7 HA3 0.00 0.23 0.04 -0.51 4.01 3.77 1i6dA13 GLU 8 H -0.39 0.48 -0.25 -0.55 8.60 7.89 1i6dA13 GLU 8 HA -1.19 0.03 0.53 -0.75 4.29 2.91 1i6dA13 GLU 8 HB2 -0.57 0.08 0.17 -0.04 2.09 1.73 1i6dA13 GLU 8 HB3 -0.24 0.13 0.14 -0.04 1.99 1.98 1i6dA13 GLU 8 HG2 -0.26 -0.03 0.04 -0.04 2.34 2.06 1i6dA13 GLU 8 HG3 -0.08 -0.00 0.01 -0.04 2.34 2.23 1i6dA13 LYS 9 H -0.14 0.30 -0.16 -0.55 8.42 7.86 1i6dA13 LYS 9 HA -0.04 0.09 0.69 -0.75 4.32 4.31 1i6dA13 LYS 9 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.89 1i6dA13 LYS 9 HB3 -0.04 0.01 0.11 -0.04 1.79 1.82 1i6dA13 LYS 9 HG2 -0.05 0.06 0.21 -0.04 1.46 1.64 1i6dA13 LYS 9 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1i6dA13 LYS 9 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1i6dA13 LYS 9 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1i6dA13 LYS 9 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 1i6dA13 LYS 9 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1i6dA13 VAL 10 H -0.05 0.49 -0.05 -0.55 8.24 8.07 1i6dA13 VAL 10 HA -0.00 0.05 0.59 -0.75 4.13 4.01 1i6dA13 VAL 10 HB 0.01 0.05 0.14 -0.04 2.12 2.28 1i6dA13 VAL 10 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 1i6dA13 VAL 10 HG23 -0.00 0.03 0.02 -0.04 0.95 0.95 1i6dA13 PHE 11 H 0.05 0.64 -0.11 -0.55 8.34 8.36 1i6dA13 PHE 11 HA -0.04 -0.00 0.51 -0.75 4.62 4.33 1i6dA13 PHE 11 HB2 -0.02 0.13 0.16 -0.04 3.15 3.38 1i6dA13 PHE 11 HB3 -0.11 0.14 0.14 -0.04 3.06 3.20 1i6dA13 PHE 11 HD2 0.07 0.03 -0.01 -0.04 7.28 7.33 1i6dA13 PHE 11 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 1i6dA13 PHE 11 HZ -0.03 -0.03 -0.16 -0.04 7.32 7.06 1i6dA13 GLY 12 H 0.02 0.29 -0.65 -0.55 8.43 7.54 1i6dA13 GLY 12 HA2 0.01 -0.00 0.56 -0.51 4.01 4.06 1i6dA13 GLY 12 HA3 -0.00 0.15 0.30 -0.51 4.01 3.94 1i6dA13 LYS 13 H -0.05 0.47 -0.18 -0.55 8.42 8.10 1i6dA13 LYS 13 HA 0.00 0.08 0.61 -0.75 4.32 4.26 1i6dA13 LYS 13 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 1i6dA13 LYS 13 HB3 0.21 -0.03 0.09 -0.04 1.79 2.02 1i6dA13 LYS 13 HG2 0.05 -0.01 0.07 -0.04 1.46 1.52 1i6dA13 LYS 13 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1i6dA13 LYS 13 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1i6dA13 LYS 13 HD3 0.07 -0.00 0.07 -0.04 1.68 1.77 1i6dA13 LYS 13 HE2 0.26 -0.00 0.01 -0.04 2.99 3.21 1i6dA13 LYS 13 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 1i6dA13 CYS 14 H -0.32 0.27 -0.44 -0.55 8.50 7.46 1i6dA13 CYS 14 HA -0.33 0.13 0.78 -0.75 4.58 4.41 1i6dA13 CYS 14 HB2 -1.95 0.07 0.09 -0.04 2.97 1.14 1i6dA13 CYS 14 HB3 -0.77 -0.04 0.03 -0.04 2.97 2.15 1i6dA13 LYS 15 H -0.38 0.61 0.20 -0.55 8.42 8.30 1i6dA13 LYS 15 HA 0.04 0.28 0.34 -0.75 4.32 4.23 1i6dA13 LYS 15 HB2 0.15 -0.04 0.10 -0.04 1.87 2.05 1i6dA13 LYS 15 HB3 0.23 0.03 0.12 -0.04 1.79 2.13 1i6dA13 LYS 15 HG2 -0.00 0.09 0.18 -0.04 1.46 1.69 1i6dA13 LYS 15 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 1i6dA13 LYS 15 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.70 1i6dA13 LYS 15 HD3 0.12 0.02 -0.06 -0.04 1.68 1.73 1i6dA13 LYS 15 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1i6dA13 LYS 15 HE3 0.02 0.02 0.08 -0.04 2.99 3.07 1i6dA13 ALA 16 H -0.04 0.15 -0.31 -0.55 8.40 7.66 1i6dA13 ALA 16 HA 0.01 0.06 0.53 -0.75 4.34 4.18 1i6dA13 ALA 16 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 1i6dA13 CYS 17 H -0.03 0.30 -0.15 -0.55 8.50 8.06 1i6dA13 CYS 17 HA -0.06 0.08 0.80 -0.75 4.58 4.65 1i6dA13 CYS 17 HB2 -0.07 0.09 0.07 -0.04 2.97 3.02 1i6dA13 CYS 17 HB3 -0.20 -0.08 -0.02 -0.04 2.97 2.62 1i6dA13 HIS 18 H 0.05 0.49 0.05 -0.55 8.41 8.45 1i6dA13 HIS 18 HA -0.03 0.14 0.55 -0.75 4.63 4.54 1i6dA13 HIS 18 HB2 -0.14 0.01 -0.05 -0.04 3.26 3.05 1i6dA13 HIS 18 HB3 0.04 -0.06 -0.19 -0.04 3.20 2.95 1i6dA13 HIS 18 HD2 -0.22 0.04 -0.02 -0.04 6.97 6.72 1i6dA13 HIS 18 HE1 -0.17 -0.01 -0.06 -0.04 7.75 7.46 1i6dA13 LYS 19 H 0.14 0.29 0.03 -0.55 8.42 8.33 1i6dA13 LYS 19 HA 0.15 0.15 0.72 -0.75 4.32 4.59 1i6dA13 LYS 19 HB2 0.09 0.16 0.15 -0.04 1.87 2.22 1i6dA13 LYS 19 HB3 0.07 -0.08 -0.06 -0.04 1.79 1.67 1i6dA13 LYS 19 HG2 0.06 0.03 -0.23 -0.04 1.46 1.28 1i6dA13 LYS 19 HG3 0.05 -0.01 -0.08 -0.04 1.46 1.39 1i6dA13 LYS 19 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 1i6dA13 LYS 19 HD3 0.09 0.08 -0.12 -0.04 1.68 1.68 1i6dA13 LYS 19 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1i6dA13 LYS 19 HE3 0.04 0.10 -0.17 -0.04 2.99 2.91 1i6dA13 LEU 20 H 0.13 0.27 0.11 -0.55 8.37 8.33 1i6dA13 LEU 20 HA 0.02 0.01 0.46 -0.75 4.35 4.09 1i6dA13 LEU 20 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 1i6dA13 LEU 20 HB3 -0.14 0.06 0.02 -0.04 1.64 1.54 1i6dA13 LEU 20 HG -0.15 -0.01 -0.03 -0.04 1.64 1.41 1i6dA13 LEU 20 HD13 -0.65 0.01 -0.01 -0.04 0.93 0.24 1i6dA13 LEU 20 HD23 -0.27 -0.00 -0.15 -0.04 0.89 0.43 1i6dA13 ASP 21 H 0.01 0.08 -0.21 -0.55 8.40 7.74 1i6dA13 ASP 21 HA -0.05 0.16 0.54 -0.75 4.63 4.53 1i6dA13 ASP 21 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 1i6dA13 ASP 21 HB3 -0.02 0.05 0.11 -0.04 2.70 2.80 1i6dA13 GLY 22 H -0.10 0.49 -0.32 -0.55 8.43 7.95 1i6dA13 GLY 22 HA2 -0.68 0.03 0.25 -0.51 4.01 3.10 1i6dA13 GLY 22 HA3 -0.26 0.04 0.25 -0.51 4.01 3.53 1i6dA13 ASN 23 H -0.00 0.14 -0.35 -0.55 8.53 7.76 1i6dA13 ASN 23 HA 0.06 0.16 0.82 -0.75 4.76 5.05 1i6dA13 ASN 23 HB2 0.04 -0.09 -0.02 -0.04 2.88 2.77 1i6dA13 ASN 23 HB3 0.05 0.01 -0.08 -0.04 2.79 2.73 1i6dA13 ASN 23 HD21 -0.01 0.30 -0.18 -0.04 7.03 7.09 1i6dA13 ASN 23 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.58 1i6dA13 ASP 24 H 0.23 0.23 0.06 -0.55 8.40 8.37 1i6dA13 ASP 24 HA 0.09 0.18 0.86 -0.75 4.63 5.00 1i6dA13 ASP 24 HB2 0.24 0.05 -0.14 -0.04 2.71 2.82 1i6dA13 ASP 24 HB3 0.06 -0.21 0.04 -0.04 2.70 2.55 1i6dA13 GLY 25 H 0.05 0.47 0.01 -0.55 8.43 8.42 1i6dA13 GLY 25 HA2 0.07 0.15 0.72 -0.51 4.01 4.44 1i6dA13 GLY 25 HA3 0.05 -0.01 0.23 -0.51 4.01 3.76 1i6dA13 VAL 26 H 0.00 0.18 0.18 -0.55 8.24 8.06 1i6dA13 VAL 26 HA 0.06 0.11 0.75 -0.75 4.13 4.29 1i6dA13 VAL 26 HB -0.06 0.05 0.29 -0.04 2.12 2.35 1i6dA13 VAL 26 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.88 1i6dA13 VAL 26 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.99 1i6dA13 GLY 27 H -0.24 0.49 0.15 -0.55 8.43 8.28 1i6dA13 GLY 27 HA2 -0.68 0.16 0.67 -0.51 4.01 3.65 1i6dA13 GLY 27 HA3 -1.24 -0.01 0.14 -0.51 4.01 2.39 1i6dA13 PRO 28 HA -0.34 0.00 0.44 -0.51 4.44 4.03 1i6dA13 PRO 28 HB2 -0.17 0.12 -0.16 -0.04 2.28 2.02 1i6dA13 PRO 28 HB3 -0.70 0.00 -0.03 -0.04 2.02 1.25 1i6dA13 PRO 28 HG2 -0.05 0.05 -0.05 -0.04 2.03 1.93 1i6dA13 PRO 28 HG3 -0.22 -0.00 -0.04 -0.04 2.03 1.72 1i6dA13 PRO 28 HD2 -0.53 0.08 0.12 -0.04 3.68 3.32 1i6dA13 PRO 28 HD3 -1.84 0.16 0.02 -0.04 3.65 1.96 1i6dA13 HIS 29 H -0.17 0.06 -0.02 -0.55 8.41 7.73 1i6dA13 HIS 29 HA 0.07 0.04 0.25 -0.75 4.63 4.23 1i6dA13 HIS 29 HB2 0.03 0.02 0.03 -0.04 3.26 3.30 1i6dA13 HIS 29 HB3 0.04 0.02 -0.18 -0.04 3.20 3.03 1i6dA13 HIS 29 HD2 0.03 0.04 0.01 -0.04 6.97 7.01 1i6dA13 HIS 29 HE1 0.05 0.06 -0.07 -0.04 7.75 7.75 1i6dA13 LEU 30 H 0.15 0.11 -0.05 -0.55 8.37 8.04 1i6dA13 LEU 30 HA 0.01 0.15 0.26 -0.75 4.35 4.02 1i6dA13 LEU 30 HB2 0.10 -0.04 -0.02 -0.04 1.64 1.64 1i6dA13 LEU 30 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1i6dA13 LEU 30 HG -0.13 0.10 -0.07 -0.04 1.64 1.49 1i6dA13 LEU 30 HD13 -0.43 -0.01 -0.07 -0.04 0.93 0.37 1i6dA13 LEU 30 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 1i6dA13 ASN 31 H 0.10 0.11 -0.47 -0.55 8.53 7.72 1i6dA13 ASN 31 HA -0.07 0.18 0.53 -0.75 4.76 4.65 1i6dA13 ASN 31 HB2 -0.03 -0.06 0.06 -0.04 2.88 2.81 1i6dA13 ASN 31 HB3 -0.03 0.14 0.19 -0.04 2.79 3.06 1i6dA13 ASN 31 HD21 -0.06 0.08 0.14 -0.04 7.03 7.15 1i6dA13 ASN 31 HD22 -0.09 -0.03 0.06 -0.04 7.74 7.64 1i6dA13 GLY 32 H -0.07 0.68 0.50 -0.55 8.43 8.99 1i6dA13 GLY 32 HA2 -0.03 0.10 0.33 -0.51 4.01 3.90 1i6dA13 GLY 32 HA3 -0.01 0.00 0.51 -0.51 4.01 4.00 1i6dA13 VAL 33 H -0.02 0.42 -0.15 -0.55 8.24 7.94 1i6dA13 VAL 33 HA 0.05 0.11 0.41 -0.75 4.13 3.94 1i6dA13 VAL 33 HB -0.03 0.06 -0.04 -0.04 2.12 2.07 1i6dA13 VAL 33 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.77 1i6dA13 VAL 33 HG23 -0.10 -0.02 -0.03 -0.04 0.95 0.76 1i6dA13 VAL 34 H 0.01 0.12 -0.32 -0.55 8.24 7.49 1i6dA13 VAL 34 HA 0.08 0.20 0.52 -0.75 4.13 4.18 1i6dA13 VAL 34 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1i6dA13 VAL 34 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 1i6dA13 VAL 34 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 1i6dA13 GLY 35 H 0.11 0.70 0.16 -0.55 8.43 8.86 1i6dA13 GLY 35 HA2 0.04 -0.11 0.15 -0.51 4.01 3.58 1i6dA13 GLY 35 HA3 0.03 0.13 0.62 -0.51 4.01 4.28 1i6dA13 ARG 36 H 0.12 0.48 -0.17 -0.55 8.46 8.33 1i6dA13 ARG 36 HA 0.04 0.09 0.54 -0.75 4.34 4.25 1i6dA13 ARG 36 HB2 0.07 0.26 0.01 -0.04 1.90 2.20 1i6dA13 ARG 36 HB3 0.14 -0.01 0.08 -0.04 1.80 1.97 1i6dA13 ARG 36 HG2 0.07 -0.02 0.04 -0.04 1.67 1.71 1i6dA13 ARG 36 HG3 0.05 -0.06 0.04 -0.04 1.67 1.66 1i6dA13 ARG 36 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.18 1i6dA13 ARG 36 HD3 0.05 0.18 -0.21 -0.04 3.22 3.20 1i6dA13 THR 37 H 0.01 0.12 0.14 -0.55 8.28 8.00 1i6dA13 THR 37 HA -0.12 0.12 0.37 -0.75 4.39 4.01 1i6dA13 THR 37 HB -0.04 -0.05 -0.02 -0.04 4.32 4.17 1i6dA13 THR 37 HG23 -0.10 0.06 -0.08 -0.04 1.22 1.06 1i6dA13 VAL 38 H -0.32 0.60 0.19 -0.55 8.24 8.16 1i6dA13 VAL 38 HA -0.39 -0.00 0.57 -0.75 4.13 3.56 1i6dA13 VAL 38 HB -0.37 -0.05 0.08 -0.04 2.12 1.74 1i6dA13 VAL 38 HG13 -0.55 0.05 -0.06 -0.04 0.97 0.37 1i6dA13 VAL 38 HG23 -1.50 -0.01 -0.33 -0.04 0.95 -0.93 1i6dA13 ALA 39 H -0.13 0.08 0.10 -0.55 8.40 7.89 1i6dA13 ALA 39 HA -1.45 -0.05 0.25 -0.75 4.34 2.33 1i6dA13 ALA 39 HB3 -0.40 0.03 0.04 -0.04 1.41 1.04 1i6dA13 GLY 40 H -0.14 0.11 -0.06 -0.55 8.43 7.79 1i6dA13 GLY 40 HA2 -0.02 0.14 0.57 -0.51 4.01 4.19 1i6dA13 GLY 40 HA3 0.01 0.11 0.23 -0.51 4.01 3.86 1i6dA13 VAL 41 H 0.22 0.25 -0.24 -0.55 8.24 7.91 1i6dA13 VAL 41 HA 0.05 0.13 0.30 -0.75 4.13 3.86 1i6dA13 VAL 41 HB 0.10 -0.08 0.02 -0.04 2.12 2.12 1i6dA13 VAL 41 HG13 -0.22 -0.06 -0.20 -0.04 0.97 0.45 1i6dA13 VAL 41 HG23 -0.25 0.01 -0.11 -0.04 0.95 0.56 1i6dA13 ASP 42 H 0.09 0.20 -0.01 -0.55 8.40 8.13 1i6dA13 ASP 42 HA 0.11 0.08 0.64 -0.75 4.63 4.71 1i6dA13 ASP 42 HB2 0.07 0.01 0.17 -0.04 2.71 2.93 1i6dA13 ASP 42 HB3 0.06 0.04 0.06 -0.04 2.70 2.81 1i6dA13 GLY 43 H 0.10 0.23 0.10 -0.55 8.43 8.31 1i6dA13 GLY 43 HA2 0.06 0.03 0.42 -0.51 4.01 4.01 1i6dA13 GLY 43 HA3 0.10 0.12 0.24 -0.51 4.01 3.96 1i6dA13 PHE 44 H 0.14 0.30 -0.06 -0.55 8.34 8.17 1i6dA13 PHE 44 HA -0.12 0.16 0.62 -0.75 4.62 4.53 1i6dA13 PHE 44 HB2 -0.21 -0.07 -0.06 -0.04 3.15 2.77 1i6dA13 PHE 44 HB3 -0.45 0.01 0.02 -0.04 3.06 2.59 1i6dA13 PHE 44 HD2 -0.87 -0.07 -0.38 -0.04 7.28 5.92 1i6dA13 PHE 44 HE2 -0.22 0.08 -0.29 -0.04 7.38 6.90 1i6dA13 PHE 44 HZ -0.15 0.10 -0.02 -0.04 7.32 7.22 1i6dA13 ASN 45 H -0.76 0.21 0.08 -0.55 8.53 7.52 1i6dA13 ASN 45 HA -0.11 0.08 0.62 -0.75 4.76 4.59 1i6dA13 ASN 45 HB2 -0.19 0.02 0.08 -0.04 2.88 2.75 1i6dA13 ASN 45 HB3 -0.36 0.01 0.19 -0.04 2.79 2.59 1i6dA13 ASN 45 HD21 -0.14 -0.01 0.02 -0.04 7.03 6.87 1i6dA13 ASN 45 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60 1i6dA13 TYR 46 H 0.17 0.29 0.10 -0.55 8.29 8.30 1i6dA13 TYR 46 HA 0.27 0.04 0.37 -0.75 4.56 4.49 1i6dA13 TYR 46 HB2 0.10 0.04 0.04 -0.04 3.06 3.19 1i6dA13 TYR 46 HB3 0.13 0.02 -0.02 -0.04 2.98 3.07 1i6dA13 TYR 46 HD2 0.17 0.06 0.02 -0.04 7.15 7.36 1i6dA13 TYR 46 HE2 0.08 0.06 -0.02 -0.04 6.85 6.93 1i6dA13 SER 47 H 0.29 0.06 0.17 -0.55 8.46 8.43 1i6dA13 SER 47 HA 0.10 0.12 0.62 -0.75 4.49 4.57 1i6dA13 SER 47 HB2 0.11 0.26 0.14 -0.04 3.95 4.42 1i6dA13 SER 47 HB3 0.14 -0.03 0.22 -0.04 3.93 4.22 1i6dA13 ASP 48 H 0.07 0.19 0.17 -0.55 8.40 8.28 1i6dA13 ASP 48 HA 0.06 0.03 0.33 -0.75 4.63 4.29 1i6dA13 ASP 48 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 1i6dA13 ASP 48 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1i6dA13 PRO 49 HA 0.07 0.10 0.39 -0.51 4.44 4.48 1i6dA13 PRO 49 HB2 0.11 -0.06 -0.48 -0.04 2.28 1.81 1i6dA13 PRO 49 HB3 0.09 0.16 -0.07 -0.04 2.02 2.16 1i6dA13 PRO 49 HG2 0.07 0.11 0.09 -0.04 2.03 2.27 1i6dA13 PRO 49 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 1i6dA13 PRO 49 HD2 0.09 0.12 -0.09 -0.04 3.68 3.75 1i6dA13 PRO 49 HD3 0.06 0.04 0.10 -0.04 3.65 3.82 1i6dA13 MET 50 H 0.11 0.28 -0.43 -0.55 8.47 7.88 1i6dA13 MET 50 HA 0.01 0.09 0.57 -0.75 4.52 4.43 1i6dA13 MET 50 HB2 0.16 -0.08 0.06 -0.04 2.15 2.25 1i6dA13 MET 50 HB3 0.16 0.12 0.08 -0.04 2.03 2.35 1i6dA13 MET 50 HG2 0.20 -0.05 -0.00 -0.04 2.63 2.73 1i6dA13 MET 50 HG3 -0.10 0.02 -0.18 -0.04 2.56 2.26 1i6dA13 MET 50 HE3 0.21 -0.00 -0.01 -0.04 2.10 2.26 1i6dA13 LYS 51 H 0.05 0.31 -0.15 -0.55 8.42 8.08 1i6dA13 LYS 51 HA -0.06 0.12 0.51 -0.75 4.32 4.13 1i6dA13 LYS 51 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 1i6dA13 LYS 51 HB3 0.01 0.00 0.02 -0.04 1.79 1.77 1i6dA13 LYS 51 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1i6dA13 LYS 51 HG3 0.08 -0.04 -0.12 -0.04 1.46 1.34 1i6dA13 LYS 51 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 1i6dA13 LYS 51 HD3 0.12 -0.04 -0.03 -0.04 1.68 1.70 1i6dA13 LYS 51 HE2 0.10 0.04 -0.44 -0.04 2.99 2.65 1i6dA13 LYS 51 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1i6dA13 ALA 52 H 0.03 0.62 -0.01 -0.55 8.40 8.49 1i6dA13 ALA 52 HA -0.00 0.06 0.50 -0.75 4.34 4.15 1i6dA13 ALA 52 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1i6dA13 HIS 53 H 0.06 0.16 -0.83 -0.55 8.41 7.26 1i6dA13 HIS 53 HA -0.05 0.07 0.52 -0.75 4.63 4.42 1i6dA13 HIS 53 HB2 -0.06 0.18 0.14 -0.04 3.26 3.49 1i6dA13 HIS 53 HB3 -0.16 -0.01 0.07 -0.04 3.20 3.05 1i6dA13 HIS 53 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 1i6dA13 HIS 53 HE1 -0.21 -0.08 -0.10 -0.04 7.75 7.32 1i6dA13 GLY 54 H -0.02 0.19 -0.04 -0.55 8.43 8.01 1i6dA13 GLY 54 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 1i6dA13 GLY 54 HA3 -0.09 0.11 0.48 -0.51 4.01 4.00 1i6dA13 GLY 55 H -0.13 0.19 0.20 -0.55 8.43 8.14 1i6dA13 GLY 55 HA2 -0.12 0.07 0.35 -0.51 4.01 3.80 1i6dA13 GLY 55 HA3 -0.17 0.11 0.40 -0.51 4.01 3.85 1i6dA13 ASP 56 H -0.18 0.21 0.15 -0.55 8.40 8.03 1i6dA13 ASP 56 HA -0.23 0.18 0.54 -0.75 4.63 4.36 1i6dA13 ASP 56 HB2 -0.06 -0.06 -0.07 -0.04 2.71 2.48 1i6dA13 ASP 56 HB3 -0.03 0.10 -0.36 -0.04 2.70 2.36 1i6dA13 TRP 57 H -0.00 0.85 0.01 -0.55 7.97 8.28 1i6dA13 TRP 57 HA -0.06 0.04 0.37 -0.75 4.62 4.22 1i6dA13 TRP 57 HB2 -0.06 0.28 0.26 -0.04 3.23 3.67 1i6dA13 TRP 57 HB3 -0.06 -0.07 0.08 -0.04 3.23 3.14 1i6dA13 TRP 57 HD1 -0.11 0.20 -0.18 -0.04 7.22 7.09 1i6dA13 TRP 57 HE1 -0.23 -0.14 -0.00 -0.04 10.20 9.79 1i6dA13 TRP 57 HE3 -0.10 -0.07 -0.24 -0.04 7.59 7.14 1i6dA13 TRP 57 HZ2 -0.77 -0.03 -0.06 -0.04 7.44 6.54 1i6dA13 TRP 57 HZ3 -0.16 0.09 -0.26 -0.04 7.13 6.76 1i6dA13 TRP 57 HH2 -1.11 0.03 -0.10 -0.04 7.19 5.97 1i6dA13 THR 58 H 0.08 0.50 0.23 -0.55 8.28 8.54 1i6dA13 THR 58 HA 0.08 0.15 0.49 -0.75 4.39 4.36 1i6dA13 THR 58 HB 0.05 -0.01 0.11 -0.04 4.32 4.43 1i6dA13 THR 58 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1i6dA13 PRO 59 HA 0.07 0.10 0.39 -0.51 4.44 4.50 1i6dA13 PRO 59 HB2 0.05 0.06 0.01 -0.04 2.28 2.35 1i6dA13 PRO 59 HB3 0.04 0.08 0.09 -0.04 2.02 2.20 1i6dA13 PRO 59 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 1i6dA13 PRO 59 HG3 0.03 0.13 0.07 -0.04 2.03 2.22 1i6dA13 PRO 59 HD2 0.05 0.11 0.21 -0.04 3.68 4.02 1i6dA13 PRO 59 HD3 0.05 0.21 0.15 -0.04 3.65 4.02 1i6dA13 GLU 60 H 0.06 0.14 -0.13 -0.55 8.60 8.13 1i6dA13 GLU 60 HA 0.07 0.09 0.51 -0.75 4.29 4.20 1i6dA13 GLU 60 HB2 0.06 0.07 0.03 -0.04 2.09 2.20 1i6dA13 GLU 60 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1i6dA13 GLU 60 HG2 0.05 -0.08 0.03 -0.04 2.34 2.30 1i6dA13 GLU 60 HG3 0.06 0.05 -0.03 -0.04 2.34 2.38 1i6dA13 ALA 61 H 0.12 0.05 -0.25 -0.55 8.40 7.78 1i6dA13 ALA 61 HA 0.19 0.08 0.45 -0.75 4.34 4.32 1i6dA13 ALA 61 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1i6dA13 LEU 62 H 0.26 0.63 -0.14 -0.55 8.37 8.57 1i6dA13 LEU 62 HA 0.09 0.03 0.46 -0.75 4.35 4.18 1i6dA13 LEU 62 HB2 0.09 0.05 0.02 -0.04 1.64 1.77 1i6dA13 LEU 62 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.49 1i6dA13 LEU 62 HG 0.29 -0.04 -0.17 -0.04 1.64 1.68 1i6dA13 LEU 62 HD13 0.04 0.00 -0.21 -0.04 0.93 0.72 1i6dA13 LEU 62 HD23 -0.57 0.00 -0.09 -0.04 0.89 0.19 1i6dA13 GLN 63 H 0.11 0.57 -0.12 -0.55 8.47 8.48 1i6dA13 GLN 63 HA 0.06 0.03 0.44 -0.75 4.36 4.14 1i6dA13 GLN 63 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1i6dA13 GLN 63 HB3 0.06 0.02 0.05 -0.04 2.02 2.10 1i6dA13 GLN 63 HG2 0.05 -0.08 -0.04 -0.04 2.40 2.29 1i6dA13 GLN 63 HG3 0.07 0.13 0.15 -0.04 2.39 2.70 1i6dA13 GLN 63 HE21 0.06 0.02 -0.00 -0.04 6.97 7.00 1i6dA13 GLN 63 HE22 0.05 -0.02 -0.07 -0.04 7.69 7.61 1i6dA13 GLU 64 H 0.13 0.42 -0.21 -0.55 8.60 8.40 1i6dA13 GLU 64 HA 0.09 0.04 0.60 -0.75 4.29 4.26 1i6dA13 GLU 64 HB2 0.18 0.08 0.17 -0.04 2.09 2.48 1i6dA13 GLU 64 HB3 0.14 -0.01 0.01 -0.04 1.99 2.10 1i6dA13 GLU 64 HG2 0.08 -0.04 0.03 -0.04 2.34 2.37 1i6dA13 GLU 64 HG3 0.09 0.07 0.06 -0.04 2.34 2.52 1i6dA13 PHE 65 H 0.33 0.58 -0.06 -0.55 8.34 8.64 1i6dA13 PHE 65 HA 0.10 0.05 0.33 -0.75 4.62 4.35 1i6dA13 PHE 65 HB2 0.32 0.02 0.08 -0.04 3.15 3.53 1i6dA13 PHE 65 HB3 -0.02 0.06 0.15 -0.04 3.06 3.20 1i6dA13 PHE 65 HD2 -0.15 0.01 -0.05 -0.04 7.28 7.04 1i6dA13 PHE 65 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.24 1i6dA13 PHE 65 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.21 1i6dA13 LEU 66 H 0.10 0.71 -0.12 -0.55 8.37 8.51 1i6dA13 LEU 66 HA -0.05 0.06 0.50 -0.75 4.35 4.11 1i6dA13 LEU 66 HB2 0.03 0.05 0.02 -0.04 1.64 1.69 1i6dA13 LEU 66 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 1i6dA13 LEU 66 HG -0.01 0.11 -0.02 -0.04 1.64 1.67 1i6dA13 LEU 66 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1i6dA13 LEU 66 HD23 -0.26 -0.01 -0.11 -0.04 0.89 0.46 1i6dA13 THR 67 H 0.04 0.21 -0.63 -0.55 8.28 7.34 1i6dA13 THR 67 HA 0.01 0.03 0.71 -0.75 4.39 4.39 1i6dA13 THR 67 HB 0.04 0.08 0.19 -0.04 4.32 4.59 1i6dA13 THR 67 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.13 1i6dA13 ASN 68 H 0.00 0.42 -0.03 -0.55 8.53 8.38 1i6dA13 ASN 68 HA -0.06 0.40 0.59 -0.75 4.76 4.94 1i6dA13 ASN 68 HB2 -0.02 0.07 -0.05 -0.04 2.88 2.85 1i6dA13 ASN 68 HB3 0.01 -0.08 0.14 -0.04 2.79 2.82 1i6dA13 ASN 68 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1i6dA13 ASN 68 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 1i6dA13 PRO 69 HA -0.43 0.03 0.55 -0.51 4.44 4.08 1i6dA13 PRO 69 HB2 -0.44 -0.04 0.05 -0.04 2.28 1.81 1i6dA13 PRO 69 HB3 -1.62 0.03 0.05 -0.04 2.02 0.44 1i6dA13 PRO 69 HG2 -0.08 0.14 0.16 -0.04 2.03 2.21 1i6dA13 PRO 69 HG3 -0.08 -0.06 -0.03 -0.04 2.03 1.82 1i6dA13 PRO 69 HD2 -0.09 0.28 0.19 -0.04 3.68 4.02 1i6dA13 PRO 69 HD3 -0.09 0.15 -0.13 -0.04 3.65 3.53 1i6dA13 LYS 70 H -0.04 0.23 -0.01 -0.55 8.42 8.05 1i6dA13 LYS 70 HA 0.07 0.12 0.59 -0.75 4.32 4.35 1i6dA13 LYS 70 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 1i6dA13 LYS 70 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 1i6dA13 LYS 70 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1i6dA13 LYS 70 HG3 0.04 0.04 0.07 -0.04 1.46 1.57 1i6dA13 LYS 70 HD2 -0.02 0.01 0.15 -0.04 1.69 1.79 1i6dA13 LYS 70 HD3 -0.02 -0.00 0.08 -0.04 1.68 1.70 1i6dA13 LYS 70 HE2 0.02 0.13 0.05 -0.04 2.99 3.15 1i6dA13 LYS 70 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.97 1i6dA13 ALA 71 H 0.03 0.07 -0.33 -0.55 8.40 7.62 1i6dA13 ALA 71 HA 0.06 0.08 0.55 -0.75 4.34 4.27 1i6dA13 ALA 71 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1i6dA13 VAL 72 H 0.13 0.32 -0.13 -0.55 8.24 8.01 1i6dA13 VAL 72 HA 0.19 0.07 0.47 -0.75 4.13 4.10 1i6dA13 VAL 72 HB 0.40 0.05 0.10 -0.04 2.12 2.62 1i6dA13 VAL 72 HG13 0.34 -0.02 -0.10 -0.04 0.97 1.15 1i6dA13 VAL 72 HG23 0.17 -0.01 -0.20 -0.04 0.95 0.87 1i6dA13 VAL 73 H 0.29 0.51 -0.10 -0.55 8.24 8.39 1i6dA13 VAL 73 HA 0.21 0.18 0.69 -0.75 4.13 4.46 1i6dA13 VAL 73 HB 0.38 -0.00 0.12 -0.04 2.12 2.58 1i6dA13 VAL 73 HG13 0.12 0.00 -0.36 -0.04 0.97 0.70 1i6dA13 VAL 73 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.66 1i6dA13 LYS 74 H 0.15 0.25 -0.19 -0.55 8.42 8.07 1i6dA13 LYS 74 HA 0.09 0.31 0.35 -0.75 4.32 4.32 1i6dA13 LYS 74 HB2 0.09 0.13 0.02 -0.04 1.87 2.06 1i6dA13 LYS 74 HB3 0.08 -0.04 0.14 -0.04 1.79 1.93 1i6dA13 LYS 74 HG2 0.05 -0.05 -0.10 -0.04 1.46 1.33 1i6dA13 LYS 74 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 1i6dA13 LYS 74 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 1i6dA13 LYS 74 HD3 0.04 -0.03 0.01 -0.04 1.68 1.67 1i6dA13 LYS 74 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1i6dA13 LYS 74 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1i6dA13 GLY 75 H 0.09 0.26 0.34 -0.55 8.43 8.56 1i6dA13 GLY 75 HA2 0.07 0.03 0.30 -0.51 4.01 3.89 1i6dA13 GLY 75 HA3 0.07 0.10 0.74 -0.51 4.01 4.41 1i6dA13 THR 76 H 0.12 0.32 0.09 -0.55 8.28 8.27 1i6dA13 THR 76 HA 0.15 0.00 0.63 -0.75 4.39 4.42 1i6dA13 THR 76 HB 0.24 0.09 0.03 -0.04 4.32 4.64 1i6dA13 THR 76 HG23 0.17 0.05 -0.06 -0.04 1.22 1.34 1i6dA13 LYS 77 H 0.15 0.07 0.15 -0.55 8.42 8.24 1i6dA13 LYS 77 HA 0.08 0.15 0.54 -0.75 4.32 4.33 1i6dA13 LYS 77 HB2 0.15 -0.05 0.12 -0.04 1.87 2.06 1i6dA13 LYS 77 HB3 0.10 0.06 0.13 -0.04 1.79 2.04 1i6dA13 LYS 77 HG2 0.06 0.04 0.04 -0.04 1.46 1.55 1i6dA13 LYS 77 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 1i6dA13 LYS 77 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 1i6dA13 LYS 77 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 1i6dA13 LYS 77 HE2 0.07 -0.11 -0.11 -0.04 2.99 2.80 1i6dA13 LYS 77 HE3 0.11 -0.03 0.04 -0.04 2.99 3.06 1i6dA13 MET 78 H 0.14 0.00 -0.50 -0.55 8.47 7.57 1i6dA13 MET 78 HA 0.07 0.08 0.44 -0.75 4.52 4.36 1i6dA13 MET 78 HB2 0.17 -0.02 0.01 -0.04 2.15 2.26 1i6dA13 MET 78 HB3 0.13 0.00 0.06 -0.04 2.03 2.18 1i6dA13 MET 78 HG2 0.05 -0.00 -0.18 -0.04 2.63 2.46 1i6dA13 MET 78 HG3 0.07 0.04 -0.18 -0.04 2.56 2.45 1i6dA13 MET 78 HE3 -0.32 0.00 -0.11 -0.04 2.10 1.64 1i6dA13 ALA 79 H 0.05 0.25 0.16 -0.55 8.40 8.32 1i6dA13 ALA 79 HA 0.04 0.11 0.52 -0.75 4.34 4.26 1i6dA13 ALA 79 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1i6dA13 PHE 80 H 0.08 0.52 -0.00 -0.55 8.34 8.39 1i6dA13 PHE 80 HA -0.06 0.09 0.75 -0.75 4.62 4.65 1i6dA13 PHE 80 HB2 -0.06 0.00 -0.29 -0.04 3.15 2.76 1i6dA13 PHE 80 HB3 -0.13 0.02 -0.08 -0.04 3.06 2.83 1i6dA13 PHE 80 HD2 -0.12 0.07 -0.11 -0.04 7.28 7.08 1i6dA13 PHE 80 HE2 -0.09 0.07 -0.06 -0.04 7.38 7.26 1i6dA13 PHE 80 HZ -0.08 -0.01 -0.19 -0.04 7.32 7.01 1i6dA13 ALA 81 H -0.53 0.12 0.10 -0.55 8.40 7.55 1i6dA13 ALA 81 HA -0.19 0.08 0.61 -0.75 4.34 4.09 1i6dA13 ALA 81 HB3 -0.23 0.00 0.13 -0.04 1.41 1.27 1i6dA13 GLY 82 H -0.86 0.01 0.09 -0.55 8.43 7.13 1i6dA13 GLY 82 HA2 -0.11 0.19 0.26 -0.51 4.01 3.84 1i6dA13 GLY 82 HA3 -0.15 0.24 0.43 -0.51 4.01 4.02 1i6dA13 LEU 83 H 0.10 0.92 0.28 -0.55 8.37 9.12 1i6dA13 LEU 83 HA 0.04 0.09 0.78 -0.75 4.35 4.50 1i6dA13 LEU 83 HB2 0.08 0.08 0.08 -0.04 1.64 1.84 1i6dA13 LEU 83 HB3 0.06 -0.12 -0.02 -0.04 1.64 1.52 1i6dA13 LEU 83 HG 0.28 0.04 -0.06 -0.04 1.64 1.86 1i6dA13 LEU 83 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1i6dA13 LEU 83 HD23 0.11 0.00 -0.01 -0.04 0.89 0.96 1i6dA13 PRO 84 HA -0.01 0.15 0.30 -0.51 4.44 4.37 1i6dA13 PRO 84 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.23 1i6dA13 PRO 84 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 1i6dA13 PRO 84 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.01 1i6dA13 PRO 84 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1i6dA13 PRO 84 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 1i6dA13 PRO 84 HD3 -0.05 0.33 -0.02 -0.04 3.65 3.86 1i6dA13 LYS 85 H 0.01 0.12 -0.09 -0.55 8.42 7.90 1i6dA13 LYS 85 HA 0.01 0.11 0.59 -0.75 4.32 4.27 1i6dA13 LYS 85 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1i6dA13 LYS 85 HB3 0.01 -0.12 0.03 -0.04 1.79 1.67 1i6dA13 LYS 85 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1i6dA13 LYS 85 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 1i6dA13 LYS 85 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1i6dA13 LYS 85 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1i6dA13 LYS 85 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1i6dA13 LYS 85 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1i6dA13 ILE 86 H 0.01 0.22 0.20 -0.55 8.25 8.13 1i6dA13 ILE 86 HA 0.02 0.14 0.48 -0.75 4.18 4.07 1i6dA13 ILE 86 HB 0.02 0.12 0.14 -0.04 1.89 2.13 1i6dA13 ILE 86 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 1i6dA13 ILE 86 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.03 1i6dA13 ILE 86 HG23 0.01 0.01 0.07 -0.04 0.93 0.99 1i6dA13 ILE 86 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 1i6dA13 GLU 87 H 0.01 0.12 -0.10 -0.55 8.60 8.08 1i6dA13 GLU 87 HA 0.02 0.05 0.51 -0.75 4.29 4.12 1i6dA13 GLU 87 HB2 0.01 0.17 0.06 -0.04 2.09 2.30 1i6dA13 GLU 87 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 1i6dA13 GLU 87 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 1i6dA13 GLU 87 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 1i6dA13 ASP 88 H 0.01 0.10 -0.26 -0.55 8.40 7.71 1i6dA13 ASP 88 HA 0.02 0.02 0.43 -0.75 4.63 4.34 1i6dA13 ASP 88 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 1i6dA13 ASP 88 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1i6dA13 ARG 89 H 0.03 0.41 -0.19 -0.55 8.46 8.15 1i6dA13 ARG 89 HA 0.03 0.05 0.49 -0.75 4.34 4.16 1i6dA13 ARG 89 HB2 0.03 0.05 0.15 -0.04 1.90 2.08 1i6dA13 ARG 89 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 1i6dA13 ARG 89 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.57 1i6dA13 ARG 89 HG3 0.03 0.16 -0.09 -0.04 1.67 1.73 1i6dA13 ARG 89 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.18 1i6dA13 ARG 89 HD3 0.04 0.21 -0.17 -0.04 3.22 3.26 1i6dA13 ALA 90 H 0.03 0.66 0.01 -0.55 8.40 8.55 1i6dA13 ALA 90 HA 0.03 0.04 0.48 -0.75 4.34 4.14 1i6dA13 ALA 90 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1i6dA13 ASN 91 H 0.03 0.71 -0.06 -0.55 8.53 8.66 1i6dA13 ASN 91 HA 0.03 -0.11 0.45 -0.75 4.76 4.38 1i6dA13 ASN 91 HB2 0.02 0.13 0.11 -0.04 2.88 3.10 1i6dA13 ASN 91 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1i6dA13 ASN 91 HD21 0.01 -0.01 -0.14 -0.04 7.03 6.83 1i6dA13 ASN 91 HD22 0.01 0.06 -0.09 -0.04 7.74 7.67 1i6dA13 LEU 92 H 0.05 0.55 -0.12 -0.55 8.37 8.29 1i6dA13 LEU 92 HA 0.14 -0.00 0.56 -0.75 4.35 4.30 1i6dA13 LEU 92 HB2 0.07 0.03 0.13 -0.04 1.64 1.82 1i6dA13 LEU 92 HB3 0.06 0.12 0.13 -0.04 1.64 1.91 1i6dA13 LEU 92 HG 0.31 -0.04 0.03 -0.04 1.64 1.90 1i6dA13 LEU 92 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 1i6dA13 LEU 92 HD23 0.08 0.00 -0.20 -0.04 0.89 0.73 1i6dA13 ILE 93 H 0.05 0.56 -0.12 -0.55 8.25 8.19 1i6dA13 ILE 93 HA 0.03 0.03 0.49 -0.75 4.18 3.97 1i6dA13 ILE 93 HB 0.04 0.06 0.17 -0.04 1.89 2.12 1i6dA13 ILE 93 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1i6dA13 ILE 93 HG13 0.03 0.09 -0.01 -0.04 1.21 1.28 1i6dA13 ILE 93 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 1i6dA13 ILE 93 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 1i6dA13 ALA 94 H 0.04 0.55 -0.11 -0.55 8.40 8.33 1i6dA13 ALA 94 HA 0.02 0.04 0.53 -0.75 4.34 4.18 1i6dA13 ALA 94 HB3 0.04 0.02 -0.07 -0.04 1.41 1.36 1i6dA13 TYR 95 H 0.13 0.45 -0.25 -0.55 8.29 8.07 1i6dA13 TYR 95 HA -0.05 -0.00 0.58 -0.75 4.56 4.33 1i6dA13 TYR 95 HB2 -0.03 -0.05 0.14 -0.04 3.06 3.08 1i6dA13 TYR 95 HB3 -0.03 0.13 0.15 -0.04 2.98 3.19 1i6dA13 TYR 95 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.94 1i6dA13 TYR 95 HE2 -0.48 -0.01 -0.02 -0.04 6.85 6.30 1i6dA13 LEU 96 H 0.02 0.64 -0.02 -0.55 8.37 8.46 1i6dA13 LEU 96 HA -0.25 0.05 0.53 -0.75 4.35 3.93 1i6dA13 LEU 96 HB2 -0.02 0.08 0.15 -0.04 1.64 1.81 1i6dA13 LEU 96 HB3 -0.06 -0.09 0.06 -0.04 1.64 1.51 1i6dA13 LEU 96 HG 0.05 0.11 0.03 -0.04 1.64 1.78 1i6dA13 LEU 96 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.76 1i6dA13 LEU 96 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 1i6dA13 GLU 97 H -0.04 0.47 -0.19 -0.55 8.60 8.30 1i6dA13 GLU 97 HA -0.04 0.05 0.56 -0.75 4.29 4.11 1i6dA13 GLU 97 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 1i6dA13 GLU 97 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1i6dA13 GLU 97 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1i6dA13 GLU 97 HG3 -0.00 0.08 0.03 -0.04 2.34 2.40 1i6dA13 GLY 98 H -0.07 0.46 -0.11 -0.55 8.43 8.17 1i6dA13 GLY 98 HA2 -0.06 0.02 0.62 -0.51 4.01 4.08 1i6dA13 GLY 98 HA3 -0.09 -0.02 0.32 -0.51 4.01 3.72 1i6dA13 GLN 99 H -0.28 0.55 -0.15 -0.55 8.47 8.04 1i6dA13 GLN 99 HA -0.20 0.09 0.60 -0.75 4.36 4.10 1i6dA13 GLN 99 HB2 -0.50 0.03 0.20 -0.04 2.15 1.84 1i6dA13 GLN 99 HB3 -0.36 -0.09 0.14 -0.04 2.02 1.67 1i6dA13 GLN 99 HG2 -0.94 0.08 -0.01 -0.04 2.40 1.49 1i6dA13 GLN 99 HG3 -1.31 -0.07 -0.03 -0.04 2.39 0.94 1i6dA13 GLN 99 HE21 -0.21 0.04 -0.24 -0.04 6.97 6.52 1i6dA13 GLN 99 HE22 -0.12 -0.02 -0.06 -0.04 7.69 7.45 1i6dA13 GLN 100 H -0.10 0.44 -0.57 -0.55 8.47 7.69 1i6dA13 GLN 100 HA -0.06 0.06 0.57 -0.75 4.36 4.18 1i6dA13 GLN 100 HB2 -0.05 0.07 0.05 -0.04 2.15 2.18 1i6dA13 GLN 100 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 1i6dA13 GLN 100 HG2 -0.03 -0.05 0.07 -0.04 2.40 2.35 1i6dA13 GLN 100 HG3 -0.05 0.14 -0.01 -0.04 2.39 2.42 1i6dA13 GLN 100 HE21 -0.03 0.59 0.17 -0.04 6.97 7.66 1i6dA13 GLN 100 HE22 -0.02 -0.12 0.05 -0.04 7.69 7.56