============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -14.280 13.944 14.052 -99.200 -91.000 PHE 4 1.000 -10.273 19.493 6.329 -99.200 -91.000 TYR 17 0.840 9.413 11.859 -4.486 -99.200 -91.000 TRP 23 1.040 6.890 7.608 -2.213 -99.200 -91.000 TRP6 23 1.020 5.285 9.315 -2.373 -99.200 -91.000 PHE 58 1.000 13.500 -8.263 -9.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u5mA9 TYR 1 HA -0.01 -0.05 0.22 -0.75 4.56 3.97 1u5mA9 TYR 1 HB2 -0.03 -0.03 0.12 -0.04 3.06 3.08 1u5mA9 TYR 1 HB3 -0.05 0.00 -0.02 -0.04 2.98 2.87 1u5mA9 TYR 1 HD2 -0.04 0.00 0.01 -0.04 7.15 7.08 1u5mA9 TYR 1 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1u5mA9 VAL 2 H 0.03 0.24 0.15 -0.55 8.24 8.11 1u5mA9 VAL 2 HA 0.09 0.13 0.63 -0.75 4.13 4.22 1u5mA9 VAL 2 HB 0.05 -0.13 0.13 -0.04 2.12 2.13 1u5mA9 VAL 2 HG13 0.06 0.02 -0.25 -0.04 0.97 0.75 1u5mA9 VAL 2 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1u5mA9 GLU 3 H 0.08 0.09 0.09 -0.55 8.60 8.32 1u5mA9 GLU 3 HA 0.08 -0.04 0.37 -0.75 4.29 3.95 1u5mA9 GLU 3 HB2 0.05 0.09 -0.34 -0.04 2.09 1.85 1u5mA9 GLU 3 HB3 0.06 0.02 0.24 -0.04 1.99 2.27 1u5mA9 GLU 3 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 1u5mA9 GLU 3 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1u5mA9 PHE 4 H 0.15 0.08 -0.07 -0.55 8.34 7.95 1u5mA9 PHE 4 HA 0.02 0.10 0.49 -0.75 4.62 4.48 1u5mA9 PHE 4 HB2 0.04 0.21 -0.44 -0.04 3.15 2.91 1u5mA9 PHE 4 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.99 1u5mA9 PHE 4 HD2 0.03 0.03 -0.00 -0.04 7.28 7.30 1u5mA9 PHE 4 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.31 1u5mA9 PHE 4 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1u5mA9 GLN 5 H -0.14 0.35 0.15 -0.55 8.47 8.29 1u5mA9 GLN 5 HA -0.11 0.12 0.47 -0.75 4.36 4.09 1u5mA9 GLN 5 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1u5mA9 GLN 5 HB3 0.05 0.14 -0.11 -0.04 2.02 2.05 1u5mA9 GLN 5 HG2 -0.00 -0.04 -0.15 -0.04 2.40 2.17 1u5mA9 GLN 5 HG3 0.01 0.06 -0.21 -0.04 2.39 2.20 1u5mA9 GLN 5 HE21 0.04 0.04 -0.07 -0.04 6.97 6.93 1u5mA9 GLN 5 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1u5mA9 GLU 6 H -0.04 0.24 0.13 -0.55 8.60 8.39 1u5mA9 GLU 6 HA -0.04 0.21 0.80 -0.75 4.29 4.51 1u5mA9 GLU 6 HB2 -0.05 0.01 0.01 -0.04 2.09 2.03 1u5mA9 GLU 6 HB3 -0.10 0.06 -0.15 -0.04 1.99 1.75 1u5mA9 GLU 6 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.22 1u5mA9 GLU 6 HG3 -0.04 -0.03 0.20 -0.04 2.34 2.43 1u5mA9 ALA 7 H -0.00 0.36 0.07 -0.55 8.40 8.28 1u5mA9 ALA 7 HA 0.00 0.02 0.66 -0.75 4.34 4.26 1u5mA9 ALA 7 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1u5mA9 GLY 8 H 0.00 0.10 0.09 -0.55 8.43 8.08 1u5mA9 GLY 8 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1u5mA9 GLY 8 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1u5mA9 SER 9 H 0.01 -0.01 -0.05 -0.55 8.46 7.87 1u5mA9 SER 9 HA 0.04 0.25 0.63 -0.75 4.49 4.65 1u5mA9 SER 9 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.83 1u5mA9 SER 9 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 1u5mA9 CYS 10 H 0.07 0.45 0.26 -0.55 8.50 8.73 1u5mA9 CYS 10 HA 0.06 0.19 0.90 -0.75 4.58 4.98 1u5mA9 CYS 10 HB2 0.13 -0.06 0.02 -0.04 2.97 3.01 1u5mA9 CYS 10 HB3 0.19 0.01 -0.03 -0.04 2.97 3.10 1u5mA9 VAL 11 H 0.03 0.22 0.10 -0.55 8.24 8.04 1u5mA9 VAL 11 HA -0.04 0.20 0.69 -0.75 4.13 4.22 1u5mA9 VAL 11 HB 0.01 0.04 0.14 -0.04 2.12 2.26 1u5mA9 VAL 11 HG13 -0.02 -0.05 -0.16 -0.04 0.97 0.71 1u5mA9 VAL 11 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 1u5mA9 GLN 12 H -0.07 0.52 0.20 -0.55 8.47 8.56 1u5mA9 GLN 12 HA -0.03 0.22 1.02 -0.75 4.36 4.80 1u5mA9 GLN 12 HB2 -0.55 0.05 -0.13 -0.04 2.15 1.48 1u5mA9 GLN 12 HB3 -0.41 0.02 0.11 -0.04 2.02 1.70 1u5mA9 GLN 12 HG2 0.05 0.02 0.02 -0.04 2.40 2.44 1u5mA9 GLN 12 HG3 -0.09 0.01 -0.10 -0.04 2.39 2.16 1u5mA9 GLN 12 HE21 0.25 0.01 -0.08 -0.04 6.97 7.11 1u5mA9 GLN 12 HE22 0.16 0.01 -0.09 -0.04 7.69 7.73 1u5mA9 ASP 13 H -0.01 0.25 0.04 -0.55 8.40 8.13 1u5mA9 ASP 13 HA -0.01 0.05 0.29 -0.75 4.63 4.22 1u5mA9 ASP 13 HB2 -0.02 -0.04 -0.41 -0.04 2.71 2.20 1u5mA9 ASP 13 HB3 -0.02 0.11 0.14 -0.04 2.70 2.88 1u5mA9 GLY 14 H -0.04 -0.11 -0.68 -0.55 8.43 7.05 1u5mA9 GLY 14 HA2 -0.04 -0.02 0.14 -0.51 4.01 3.58 1u5mA9 GLY 14 HA3 -0.04 0.21 0.69 -0.51 4.01 4.35 1u5mA9 GLN 15 H -0.09 -0.06 -0.17 -0.55 8.47 7.61 1u5mA9 GLN 15 HA -0.22 0.20 1.00 -0.75 4.36 4.59 1u5mA9 GLN 15 HB2 -0.02 0.24 0.12 -0.04 2.15 2.44 1u5mA9 GLN 15 HB3 -0.72 -0.00 -0.09 -0.04 2.02 1.16 1u5mA9 GLN 15 HG2 -0.21 -0.02 -0.03 -0.04 2.40 2.11 1u5mA9 GLN 15 HG3 -0.11 0.05 -0.37 -0.04 2.39 1.92 1u5mA9 GLN 15 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 1u5mA9 GLN 15 HE22 -0.03 0.09 -0.09 -0.04 7.69 7.62 1u5mA9 ARG 16 H -0.27 0.17 0.09 -0.55 8.46 7.91 1u5mA9 ARG 16 HA -0.13 0.27 0.65 -0.75 4.34 4.38 1u5mA9 ARG 16 HB2 -0.09 -0.01 -0.03 -0.04 1.90 1.74 1u5mA9 ARG 16 HB3 -0.10 -0.02 0.01 -0.04 1.80 1.65 1u5mA9 ARG 16 HG2 -0.23 -0.02 0.23 -0.04 1.67 1.60 1u5mA9 ARG 16 HG3 -0.12 -0.01 0.01 -0.04 1.67 1.51 1u5mA9 ARG 16 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.10 1u5mA9 ARG 16 HD3 -0.09 0.00 0.01 -0.04 3.22 3.10 1u5mA9 TYR 17 H 0.01 0.46 0.39 -0.55 8.29 8.60 1u5mA9 TYR 17 HA -0.05 0.14 0.93 -0.75 4.56 4.84 1u5mA9 TYR 17 HB2 -0.20 0.07 0.08 -0.04 3.06 2.97 1u5mA9 TYR 17 HB3 0.03 -0.05 -0.00 -0.04 2.98 2.91 1u5mA9 TYR 17 HD2 -0.31 0.04 -0.04 -0.04 7.15 6.81 1u5mA9 TYR 17 HE2 -0.28 0.03 -0.04 -0.04 6.85 6.51 1u5mA9 ASN 18 H 0.19 0.08 0.13 -0.55 8.53 8.39 1u5mA9 ASN 18 HA 0.07 0.10 0.32 -0.75 4.76 4.50 1u5mA9 ASN 18 HB2 0.13 -0.03 0.09 -0.04 2.88 3.03 1u5mA9 ASN 18 HB3 0.08 -0.16 0.20 -0.04 2.79 2.87 1u5mA9 ASN 18 HD21 0.06 -0.03 0.05 -0.04 7.03 7.07 1u5mA9 ASN 18 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 1u5mA9 ASP 19 H 0.07 0.07 0.18 -0.55 8.40 8.17 1u5mA9 ASP 19 HA 0.09 0.29 0.56 -0.75 4.63 4.81 1u5mA9 ASP 19 HB2 0.04 -0.09 0.24 -0.04 2.71 2.86 1u5mA9 ASP 19 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 1u5mA9 LYS 20 H 0.06 0.03 0.13 -0.55 8.42 8.09 1u5mA9 LYS 20 HA 0.03 0.46 0.69 -0.75 4.32 4.75 1u5mA9 LYS 20 HB2 0.03 -0.09 0.14 -0.04 1.87 1.91 1u5mA9 LYS 20 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 1u5mA9 LYS 20 HG2 -0.00 0.03 0.09 -0.04 1.46 1.54 1u5mA9 LYS 20 HG3 0.00 0.05 0.13 -0.04 1.46 1.60 1u5mA9 LYS 20 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1u5mA9 LYS 20 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 1u5mA9 LYS 20 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1u5mA9 LYS 20 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1u5mA9 ASP 21 H 0.13 -0.20 -0.85 -0.55 8.40 6.93 1u5mA9 ASP 21 HA 0.13 -0.03 0.25 -0.75 4.63 4.23 1u5mA9 ASP 21 HB2 0.23 -0.03 -0.25 -0.04 2.71 2.63 1u5mA9 ASP 21 HB3 0.39 0.08 -0.24 -0.04 2.70 2.90 1u5mA9 VAL 22 H 0.12 0.11 0.21 -0.55 8.24 8.14 1u5mA9 VAL 22 HA -0.16 0.20 1.09 -0.75 4.13 4.51 1u5mA9 VAL 22 HB 0.00 -0.08 0.11 -0.04 2.12 2.11 1u5mA9 VAL 22 HG13 -0.12 0.01 -0.03 -0.04 0.97 0.80 1u5mA9 VAL 22 HG23 -0.04 0.09 -0.13 -0.04 0.95 0.82 1u5mA9 TRP 23 H -0.48 0.69 0.34 -0.55 7.97 7.97 1u5mA9 TRP 23 HA -0.10 0.09 0.69 -0.75 4.62 4.55 1u5mA9 TRP 23 HB2 -0.22 0.01 -0.01 -0.04 3.23 2.97 1u5mA9 TRP 23 HB3 -0.42 0.01 -0.28 -0.04 3.23 2.50 1u5mA9 TRP 23 HD1 -0.11 0.01 -0.35 -0.04 7.22 6.72 1u5mA9 TRP 23 HE1 -0.07 -0.02 -0.12 -0.04 10.20 9.94 1u5mA9 TRP 23 HE3 -0.34 -0.07 -0.49 -0.04 7.59 6.65 1u5mA9 TRP 23 HZ2 -0.05 0.00 -0.16 -0.04 7.44 7.19 1u5mA9 TRP 23 HZ3 -0.08 0.09 -0.16 -0.04 7.13 6.94 1u5mA9 TRP 23 HH2 -0.03 -0.01 -0.17 -0.04 7.19 6.94 1u5mA9 LYS 24 H 0.12 0.18 0.09 -0.55 8.42 8.25 1u5mA9 LYS 24 HA -0.08 0.12 1.12 -0.75 4.32 4.73 1u5mA9 LYS 24 HB2 -0.02 -0.02 -0.01 -0.04 1.87 1.78 1u5mA9 LYS 24 HB3 0.03 -0.03 0.13 -0.04 1.79 1.88 1u5mA9 LYS 24 HG2 -0.01 0.27 0.03 -0.04 1.46 1.70 1u5mA9 LYS 24 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1u5mA9 LYS 24 HD2 0.04 -0.07 -0.16 -0.04 1.69 1.45 1u5mA9 LYS 24 HD3 0.02 -0.11 -0.90 -0.04 1.68 0.65 1u5mA9 LYS 24 HE2 0.01 0.06 -0.10 -0.04 2.99 2.93 1u5mA9 LYS 24 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1u5mA9 PRO 25 HA 0.15 0.09 0.52 -0.51 4.44 4.69 1u5mA9 PRO 25 HB2 0.12 0.01 -0.06 -0.04 2.28 2.31 1u5mA9 PRO 25 HB3 0.27 -0.01 0.01 -0.04 2.02 2.25 1u5mA9 PRO 25 HG2 0.04 0.03 -0.03 -0.04 2.03 2.03 1u5mA9 PRO 25 HG3 0.19 0.01 -0.02 -0.04 2.03 2.17 1u5mA9 PRO 25 HD2 -0.07 0.25 0.40 -0.04 3.68 4.22 1u5mA9 PRO 25 HD3 -0.19 0.34 0.15 -0.04 3.65 3.91 1u5mA9 GLU 26 H 0.02 0.47 0.16 -0.55 8.60 8.69 1u5mA9 GLU 26 HA 0.02 0.28 0.99 -0.75 4.29 4.83 1u5mA9 GLU 26 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1u5mA9 GLU 26 HB3 0.01 -0.15 0.08 -0.04 1.99 1.89 1u5mA9 GLU 26 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 1u5mA9 GLU 26 HG3 0.03 -0.03 -0.37 -0.04 2.34 1.94 1u5mA9 PRO 27 HA 0.00 0.17 0.41 -0.51 4.44 4.51 1u5mA9 PRO 27 HB2 -0.01 0.12 -0.11 -0.04 2.28 2.24 1u5mA9 PRO 27 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 1u5mA9 PRO 27 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 1u5mA9 PRO 27 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1u5mA9 PRO 27 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 1u5mA9 PRO 27 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1u5mA9 CYS 28 H -0.00 -0.04 -0.34 -0.55 8.50 7.57 1u5mA9 CYS 28 HA -0.01 0.21 0.88 -0.75 4.58 4.92 1u5mA9 CYS 28 HB2 -0.00 -0.02 -0.01 -0.04 2.97 2.89 1u5mA9 CYS 28 HB3 -0.00 -0.02 -0.02 -0.04 2.97 2.89 1u5mA9 ARG 29 H -0.01 0.05 -0.35 -0.55 8.46 7.60 1u5mA9 ARG 29 HA -0.03 0.24 0.91 -0.75 4.34 4.71 1u5mA9 ARG 29 HB2 -0.01 -0.07 -0.15 -0.04 1.90 1.63 1u5mA9 ARG 29 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 1u5mA9 ARG 29 HG2 -0.02 -0.03 -0.15 -0.04 1.67 1.43 1u5mA9 ARG 29 HG3 -0.04 0.13 -0.10 -0.04 1.67 1.62 1u5mA9 ARG 29 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.07 1u5mA9 ARG 29 HD3 -0.01 -0.03 -0.15 -0.04 3.22 2.99 1u5mA9 ILE 30 H -0.07 0.53 0.18 -0.55 8.25 8.34 1u5mA9 ILE 30 HA -0.12 0.14 1.10 -0.75 4.18 4.54 1u5mA9 ILE 30 HB -0.07 0.01 -0.09 -0.04 1.89 1.70 1u5mA9 ILE 30 HG12 -0.20 0.09 -0.16 -0.04 1.49 1.17 1u5mA9 ILE 30 HG13 -0.13 -0.01 0.01 -0.04 1.21 1.04 1u5mA9 ILE 30 HG23 -0.09 0.06 0.01 -0.04 0.93 0.87 1u5mA9 ILE 30 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1u5mA9 CYS 31 H -0.40 0.41 0.43 -0.55 8.50 8.39 1u5mA9 CYS 31 HA -0.36 0.26 1.18 -0.75 4.58 4.91 1u5mA9 CYS 31 HB2 -0.67 0.01 0.09 -0.04 2.97 2.35 1u5mA9 CYS 31 HB3 -0.84 -0.03 -0.10 -0.04 2.97 1.96 1u5mA9 VAL 32 H -0.48 0.77 0.31 -0.55 8.24 8.30 1u5mA9 VAL 32 HA -0.79 0.06 0.84 -0.75 4.13 3.49 1u5mA9 VAL 32 HB -0.30 0.00 -0.07 -0.04 2.12 1.71 1u5mA9 VAL 32 HG13 -0.19 0.02 -0.01 -0.04 0.97 0.74 1u5mA9 VAL 32 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 1u5mA9 CYS 33 H -0.24 0.36 0.10 -0.55 8.50 8.18 1u5mA9 CYS 33 HA 0.04 0.08 0.40 -0.75 4.58 4.35 1u5mA9 CYS 33 HB2 0.65 -0.11 -0.05 -0.04 2.97 3.42 1u5mA9 CYS 33 HB3 0.29 0.22 0.07 -0.04 2.97 3.51 1u5mA9 ASP 34 H 0.01 0.92 0.31 -0.55 8.40 9.10 1u5mA9 ASP 34 HA 0.00 0.18 1.00 -0.75 4.63 5.06 1u5mA9 ASP 34 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 1u5mA9 ASP 34 HB3 -0.01 0.03 0.28 -0.04 2.70 2.96 1u5mA9 THR 35 H 0.03 0.22 -0.10 -0.55 8.28 7.87 1u5mA9 THR 35 HA 0.02 -0.01 0.29 -0.75 4.39 3.94 1u5mA9 THR 35 HB -0.00 0.22 -0.08 -0.04 4.32 4.42 1u5mA9 THR 35 HG23 -0.01 -0.00 0.13 -0.04 1.22 1.30 1u5mA9 GLY 36 H 0.06 0.11 -0.54 -0.55 8.43 7.51 1u5mA9 GLY 36 HA2 0.07 0.10 0.17 -0.51 4.01 3.83 1u5mA9 GLY 36 HA3 0.03 0.20 0.76 -0.51 4.01 4.49 1u5mA9 THR 37 H 0.03 0.54 -0.43 -0.55 8.28 7.88 1u5mA9 THR 37 HA 0.04 0.07 0.63 -0.75 4.39 4.39 1u5mA9 THR 37 HB 0.01 0.07 0.25 -0.04 4.32 4.61 1u5mA9 THR 37 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1u5mA9 VAL 38 H 0.09 0.22 0.14 -0.55 8.24 8.13 1u5mA9 VAL 38 HA 0.06 0.12 0.53 -0.75 4.13 4.08 1u5mA9 VAL 38 HB 0.16 -0.01 0.17 -0.04 2.12 2.41 1u5mA9 VAL 38 HG13 0.33 -0.01 -0.17 -0.04 0.97 1.09 1u5mA9 VAL 38 HG23 0.36 0.03 -0.12 -0.04 0.95 1.17 1u5mA9 LEU 39 H -0.09 0.58 0.25 -0.55 8.37 8.57 1u5mA9 LEU 39 HA -0.03 0.15 0.90 -0.75 4.35 4.61 1u5mA9 LEU 39 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 1u5mA9 LEU 39 HB3 -0.04 0.02 -0.00 -0.04 1.64 1.58 1u5mA9 LEU 39 HG -0.10 0.01 -0.17 -0.04 1.64 1.33 1u5mA9 LEU 39 HD13 -0.06 -0.04 -0.25 -0.04 0.93 0.55 1u5mA9 LEU 39 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1u5mA9 CYS 40 H -0.05 0.21 0.18 -0.55 8.50 8.29 1u5mA9 CYS 40 HA -0.15 0.34 1.25 -0.75 4.58 5.26 1u5mA9 CYS 40 HB2 -0.04 -0.06 -0.04 -0.04 2.97 2.78 1u5mA9 CYS 40 HB3 -0.05 -0.03 -0.07 -0.04 2.97 2.78 1u5mA9 ASP 41 H -0.10 0.55 0.31 -0.55 8.40 8.60 1u5mA9 ASP 41 HA -0.05 0.14 0.97 -0.75 4.63 4.94 1u5mA9 ASP 41 HB2 -0.07 0.01 0.09 -0.04 2.71 2.69 1u5mA9 ASP 41 HB3 -0.05 0.07 0.06 -0.04 2.70 2.75 1u5mA9 ASP 42 H -0.03 0.08 0.18 -0.55 8.40 8.08 1u5mA9 ASP 42 HA -0.03 0.12 0.48 -0.75 4.63 4.45 1u5mA9 ASP 42 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 1u5mA9 ASP 42 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 1u5mA9 ILE 43 H -0.02 0.33 0.18 -0.55 8.25 8.19 1u5mA9 ILE 43 HA -0.02 0.16 0.90 -0.75 4.18 4.46 1u5mA9 ILE 43 HB -0.01 0.09 0.14 -0.04 1.89 2.07 1u5mA9 ILE 43 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 1u5mA9 ILE 43 HG13 -0.03 0.01 -0.37 -0.04 1.21 0.78 1u5mA9 ILE 43 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1u5mA9 ILE 43 HD13 -0.02 -0.02 -0.55 -0.04 0.88 0.25 1u5mA9 ILE 44 H -0.01 0.27 -0.01 -0.55 8.25 7.95 1u5mA9 ILE 44 HA -0.01 0.16 0.96 -0.75 4.18 4.54 1u5mA9 ILE 44 HB -0.01 0.08 -0.01 -0.04 1.89 1.90 1u5mA9 ILE 44 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1u5mA9 ILE 44 HG13 -0.01 0.01 0.14 -0.04 1.21 1.30 1u5mA9 ILE 44 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1u5mA9 ILE 44 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 1u5mA9 CYS 45 H -0.00 0.12 0.06 -0.55 8.50 8.13 1u5mA9 CYS 45 HA -0.00 0.16 0.70 -0.75 4.58 4.68 1u5mA9 CYS 45 HB2 0.00 -0.00 0.15 -0.04 2.97 3.08 1u5mA9 CYS 45 HB3 0.00 -0.07 0.07 -0.04 2.97 2.94 1u5mA9 GLU 46 H -0.00 0.08 0.17 -0.55 8.60 8.30 1u5mA9 GLU 46 HA -0.00 0.24 0.80 -0.75 4.29 4.57 1u5mA9 GLU 46 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 1u5mA9 GLU 46 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1u5mA9 GLU 46 HG2 -0.00 0.07 -0.09 -0.04 2.34 2.28 1u5mA9 GLU 46 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 1u5mA9 ASP 47 H -0.00 0.39 0.22 -0.55 8.40 8.47 1u5mA9 ASP 47 HA 0.00 -0.14 0.45 -0.75 4.63 4.19 1u5mA9 ASP 47 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 1u5mA9 ASP 47 HB3 0.00 0.13 -0.27 -0.04 2.70 2.53 1u5mA9 VAL 48 H 0.00 0.15 -0.05 -0.55 8.24 7.79 1u5mA9 VAL 48 HA -0.00 0.21 0.72 -0.75 4.13 4.30 1u5mA9 VAL 48 HB 0.00 -0.06 -0.00 -0.04 2.12 2.02 1u5mA9 VAL 48 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 1u5mA9 VAL 48 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1u5mA9 LYS 49 H 0.00 0.03 -0.15 -0.55 8.42 7.75 1u5mA9 LYS 49 HA -0.00 0.17 0.53 -0.75 4.32 4.27 1u5mA9 LYS 49 HB2 -0.00 -0.02 -0.23 -0.04 1.87 1.58 1u5mA9 LYS 49 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1u5mA9 LYS 49 HG2 -0.00 0.21 0.17 -0.04 1.46 1.80 1u5mA9 LYS 49 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1u5mA9 LYS 49 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1u5mA9 LYS 49 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1u5mA9 LYS 49 HE2 -0.00 0.05 0.02 -0.04 2.99 3.02 1u5mA9 LYS 49 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1u5mA9 ASP 50 H 0.00 0.19 0.05 -0.55 8.40 8.10 1u5mA9 ASP 50 HA 0.00 0.24 0.91 -0.75 4.63 5.03 1u5mA9 ASP 50 HB2 0.00 -0.03 0.19 -0.04 2.71 2.82 1u5mA9 ASP 50 HB3 0.00 0.05 0.14 -0.04 2.70 2.85 1u5mA9 CYS 51 H 0.00 0.26 -0.05 -0.55 8.50 8.17 1u5mA9 CYS 51 HA 0.00 0.07 0.76 -0.75 4.58 4.66 1u5mA9 CYS 51 HB2 0.00 -0.17 0.10 -0.04 2.97 2.86 1u5mA9 CYS 51 HB3 0.00 -0.04 -0.04 -0.04 2.97 2.86 1u5mA9 LEU 52 H 0.00 -0.04 0.10 -0.55 8.37 7.89 1u5mA9 LEU 52 HA 0.00 0.10 0.35 -0.75 4.35 4.04 1u5mA9 LEU 52 HB2 0.00 -0.11 0.22 -0.04 1.64 1.72 1u5mA9 LEU 52 HB3 0.00 0.04 0.17 -0.04 1.64 1.82 1u5mA9 LEU 52 HG 0.00 -0.03 0.07 -0.04 1.64 1.65 1u5mA9 LEU 52 HD13 0.00 -0.01 0.06 -0.04 0.93 0.93 1u5mA9 LEU 52 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1u5mA9 SER 53 H 0.00 0.11 0.08 -0.55 8.46 8.11 1u5mA9 SER 53 HA 0.00 0.33 0.91 -0.75 4.49 4.97 1u5mA9 SER 53 HB2 0.00 0.12 -0.06 -0.04 3.95 3.97 1u5mA9 SER 53 HB3 0.00 0.05 -0.07 -0.04 3.93 3.88 1u5mA9 PRO 54 HA 0.00 -0.17 0.54 -0.51 4.44 4.31 1u5mA9 PRO 54 HB2 0.00 0.33 0.17 -0.04 2.28 2.74 1u5mA9 PRO 54 HB3 0.00 -0.06 0.17 -0.04 2.02 2.09 1u5mA9 PRO 54 HG2 0.00 0.06 0.15 -0.04 2.03 2.20 1u5mA9 PRO 54 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1u5mA9 PRO 54 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1u5mA9 PRO 54 HD3 0.00 0.22 0.19 -0.04 3.65 4.02 1u5mA9 GLU 55 H 0.01 0.22 -0.44 -0.55 8.60 7.84 1u5mA9 GLU 55 HA 0.01 0.14 0.52 -0.75 4.29 4.20 1u5mA9 GLU 55 HB2 0.01 -0.01 -0.34 -0.04 2.09 1.71 1u5mA9 GLU 55 HB3 0.01 -0.01 -0.22 -0.04 1.99 1.74 1u5mA9 GLU 55 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1u5mA9 GLU 55 HG3 0.00 0.13 -0.05 -0.04 2.34 2.38 1u5mA9 ILE 56 H 0.01 0.13 0.02 -0.55 8.25 7.85 1u5mA9 ILE 56 HA 0.02 0.34 0.56 -0.75 4.18 4.34 1u5mA9 ILE 56 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 1u5mA9 ILE 56 HG12 0.01 -0.18 -0.34 -0.04 1.49 0.94 1u5mA9 ILE 56 HG13 0.01 0.19 -0.88 -0.04 1.21 0.49 1u5mA9 ILE 56 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 1u5mA9 ILE 56 HD13 -0.00 0.10 -0.29 -0.04 0.88 0.65 1u5mA9 PRO 57 HA 0.07 -0.01 0.51 -0.51 4.44 4.50 1u5mA9 PRO 57 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 1u5mA9 PRO 57 HB3 0.04 -0.03 0.11 -0.04 2.02 2.11 1u5mA9 PRO 57 HG2 0.04 -0.02 0.17 -0.04 2.03 2.18 1u5mA9 PRO 57 HG3 0.02 0.02 0.22 -0.04 2.03 2.25 1u5mA9 PRO 57 HD2 0.03 -0.03 0.24 -0.04 3.68 3.88 1u5mA9 PRO 57 HD3 0.02 0.60 0.57 -0.04 3.65 4.80 1u5mA9 PHE 58 H 0.14 0.11 0.15 -0.55 8.34 8.19 1u5mA9 PHE 58 HA 0.00 -0.05 0.36 -0.75 4.62 4.18 1u5mA9 PHE 58 HB2 0.00 -0.08 -0.09 -0.04 3.15 2.94 1u5mA9 PHE 58 HB3 -0.00 0.17 0.03 -0.04 3.06 3.22 1u5mA9 PHE 58 HD2 0.00 0.03 0.02 -0.04 7.28 7.30 1u5mA9 PHE 58 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 1u5mA9 PHE 58 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1u5mA9 GLY 59 H -0.12 0.03 -0.06 -0.55 8.43 7.74 1u5mA9 GLY 59 HA2 -0.06 -0.04 0.29 -0.51 4.01 3.69 1u5mA9 GLY 59 HA3 -0.12 -0.00 0.30 -0.51 4.01 3.68 1u5mA9 GLU 60 H 0.01 -0.04 -0.17 -0.55 8.60 7.84 1u5mA9 GLU 60 HA 0.03 0.34 0.97 -0.75 4.29 4.88 1u5mA9 GLU 60 HB2 0.03 -0.09 -0.10 -0.04 2.09 1.88 1u5mA9 GLU 60 HB3 0.02 -0.38 0.18 -0.04 1.99 1.77 1u5mA9 GLU 60 HG2 0.09 0.43 -0.21 -0.04 2.34 2.60 1u5mA9 GLU 60 HG3 0.05 -0.03 0.07 -0.04 2.34 2.40 1u5mA9 CYS 61 H 0.01 0.06 0.18 -0.55 8.50 8.20 1u5mA9 CYS 61 HA 0.00 0.18 0.87 -0.75 4.58 4.88 1u5mA9 CYS 61 HB2 -0.00 0.13 0.19 -0.04 2.97 3.25 1u5mA9 CYS 61 HB3 -0.00 -0.01 0.10 -0.04 2.97 3.02 1u5mA9 CYS 62 H 0.01 -0.00 0.04 -0.55 8.50 7.99 1u5mA9 CYS 62 HA 0.00 0.31 0.93 -0.75 4.58 5.07 1u5mA9 CYS 62 HB2 0.00 0.04 -0.04 -0.04 2.97 2.92 1u5mA9 CYS 62 HB3 0.00 -0.03 0.01 -0.04 2.97 2.92 1u5mA9 PRO 63 HA 0.01 0.02 0.29 -0.51 4.44 4.25 1u5mA9 PRO 63 HB2 0.00 0.03 0.13 -0.04 2.28 2.40 1u5mA9 PRO 63 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 1u5mA9 PRO 63 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1u5mA9 PRO 63 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1u5mA9 PRO 63 HD2 0.00 0.08 0.08 -0.04 3.68 3.80 1u5mA9 PRO 63 HD3 0.00 0.45 -0.10 -0.04 3.65 3.96 1u5mA9 ILE 64 H 0.01 0.78 -0.39 -0.55 8.25 8.09 1u5mA9 ILE 64 HA 0.00 0.04 0.65 -0.75 4.18 4.11 1u5mA9 ILE 64 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1u5mA9 ILE 64 HG12 0.00 0.04 -0.35 -0.04 1.49 1.14 1u5mA9 ILE 64 HG13 0.00 0.03 -0.43 -0.04 1.21 0.78 1u5mA9 ILE 64 HG23 0.00 0.03 -0.46 -0.04 0.93 0.47 1u5mA9 ILE 64 HD13 0.00 0.01 -0.22 -0.04 0.88 0.62 1u5mA9 CYS 65 H 0.00 0.16 0.09 -0.55 8.50 8.21 1u5mA9 CYS 65 HA 0.01 0.31 1.00 -0.75 4.58 5.14 1u5mA9 CYS 65 HB2 0.01 -0.07 0.07 -0.04 2.97 2.93 1u5mA9 CYS 65 HB3 0.01 0.28 0.17 -0.04 2.97 3.38 1u5mA9 PRO 66 HA 0.00 0.10 0.58 -0.51 4.44 4.62 1u5mA9 PRO 66 HB2 0.00 -0.07 0.10 -0.04 2.28 2.27 1u5mA9 PRO 66 HB3 0.00 0.30 0.19 -0.04 2.02 2.47 1u5mA9 PRO 66 HG2 0.01 -0.06 0.09 -0.04 2.03 2.02 1u5mA9 PRO 66 HG3 0.01 0.15 0.15 -0.04 2.03 2.30 1u5mA9 PRO 66 HD2 0.01 -0.03 0.29 -0.04 3.68 3.91 1u5mA9 PRO 66 HD3 0.01 0.55 0.43 -0.04 3.65 4.60 1u5mA9 ALA 67 H 0.00 0.24 -0.00 -0.55 8.40 8.10 1u5mA9 ALA 67 HA 0.00 0.11 0.66 -0.75 4.34 4.35 1u5mA9 ALA 67 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1u5mA9 ASP 68 H 0.00 0.04 -0.62 -0.55 8.40 7.28 1u5mA9 ASP 68 HA -0.00 0.28 0.94 -0.75 4.63 5.10 1u5mA9 ASP 68 HB2 0.00 -0.07 0.02 -0.04 2.71 2.61 1u5mA9 ASP 68 HB3 -0.00 0.02 -0.10 -0.04 2.70 2.58 1u5mA9 LEU 69 H 0.00 -0.02 0.03 -0.55 8.37 7.84 1u5mA9 LEU 69 HA 0.00 0.07 0.32 -0.75 4.35 3.99 1u5mA9 LEU 69 HB2 0.00 0.05 0.14 -0.04 1.64 1.80 1u5mA9 LEU 69 HB3 0.00 -0.19 0.07 -0.04 1.64 1.47 1u5mA9 LEU 69 HG 0.01 0.06 0.10 -0.04 1.64 1.77 1u5mA9 LEU 69 HD13 0.01 -0.00 0.10 -0.04 0.93 0.99 1u5mA9 LEU 69 HD23 0.01 -0.02 0.10 -0.04 0.89 0.94 1u5mA9 ALA 70 H 0.00 0.07 0.16 -0.55 8.40 8.09 1u5mA9 ALA 70 HA 0.00 0.20 0.40 -0.75 4.34 4.19 1u5mA9 ALA 70 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1u5mA9 ALA 71 H 0.00 -0.08 -0.17 -0.55 8.40 7.60 1u5mA9 ALA 71 HA 0.00 0.13 0.33 -0.75 4.34 4.04 1u5mA9 ALA 71 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1u5mA9 ALA 72 H 0.00 -0.08 -0.13 -0.55 8.40 7.65 1u5mA9 ALA 72 HA 0.00 -0.05 0.20 -0.75 4.34 3.74 1u5mA9 ALA 72 HB3 -0.00 0.13 -0.13 -0.04 1.41 1.37 1u5mA9 ALA 73 H 0.00 -0.10 -0.15 -0.55 8.40 7.61 1u5mA9 ALA 73 HA 0.00 0.14 0.16 -0.75 4.34 3.88 1u5mA9 ALA 73 HB3 0.00 0.02 -0.12 -0.04 1.41 1.28