============================================================================= 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 1.526 29.012 -11.439 -99.200 -91.000 PHE 4 1.000 -3.645 29.086 -0.743 -99.200 -91.000 TYR 17 0.840 9.354 11.746 -4.664 -99.200 -91.000 TRP 23 1.040 6.836 7.502 -2.031 -99.200 -91.000 TRP6 23 1.020 5.266 9.241 -2.174 -99.200 -91.000 PHE 58 1.000 13.141 -14.336 8.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u5mA6 TYR 1 HA -0.01 -0.09 0.22 -0.75 4.56 3.94 1u5mA6 TYR 1 HB2 -0.01 -0.05 0.06 -0.04 3.06 3.03 1u5mA6 TYR 1 HB3 -0.01 0.07 -0.10 -0.04 2.98 2.89 1u5mA6 TYR 1 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 1u5mA6 TYR 1 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1u5mA6 VAL 2 H -0.01 0.20 0.14 -0.55 8.24 8.02 1u5mA6 VAL 2 HA 0.06 0.14 0.86 -0.75 4.13 4.45 1u5mA6 VAL 2 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1u5mA6 VAL 2 HG13 0.03 -0.07 -0.02 -0.04 0.97 0.87 1u5mA6 VAL 2 HG23 0.04 0.02 -0.24 -0.04 0.95 0.72 1u5mA6 GLU 3 H 0.06 0.07 0.10 -0.55 8.60 8.28 1u5mA6 GLU 3 HA 0.08 -0.01 0.36 -0.75 4.29 3.97 1u5mA6 GLU 3 HB2 0.03 -0.01 -0.39 -0.04 2.09 1.68 1u5mA6 GLU 3 HB3 0.05 0.08 0.07 -0.04 1.99 2.15 1u5mA6 GLU 3 HG2 0.08 -0.14 0.12 -0.04 2.34 2.36 1u5mA6 GLU 3 HG3 0.06 0.02 0.11 -0.04 2.34 2.48 1u5mA6 PHE 4 H 0.21 0.02 0.14 -0.55 8.34 8.15 1u5mA6 PHE 4 HA 0.03 0.15 0.54 -0.75 4.62 4.58 1u5mA6 PHE 4 HB2 0.02 -0.05 0.10 -0.04 3.15 3.18 1u5mA6 PHE 4 HB3 0.01 -0.11 0.09 -0.04 3.06 3.01 1u5mA6 PHE 4 HD2 0.02 -0.04 -0.15 -0.04 7.28 7.06 1u5mA6 PHE 4 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.28 1u5mA6 PHE 4 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1u5mA6 GLN 5 H 0.18 -0.10 0.02 -0.55 8.47 8.02 1u5mA6 GLN 5 HA 0.06 -0.10 0.39 -0.75 4.36 3.96 1u5mA6 GLN 5 HB2 -0.06 0.21 -0.46 -0.04 2.15 1.81 1u5mA6 GLN 5 HB3 -0.05 0.11 0.00 -0.04 2.02 2.04 1u5mA6 GLN 5 HG2 0.01 -0.11 -0.02 -0.04 2.40 2.24 1u5mA6 GLN 5 HG3 -0.04 0.05 -0.05 -0.04 2.39 2.30 1u5mA6 GLN 5 HE21 0.02 -0.08 0.09 -0.04 6.97 6.96 1u5mA6 GLN 5 HE22 0.01 -0.01 0.06 -0.04 7.69 7.71 1u5mA6 GLU 6 H 0.06 0.04 0.13 -0.55 8.60 8.28 1u5mA6 GLU 6 HA 0.08 0.22 0.74 -0.75 4.29 4.58 1u5mA6 GLU 6 HB2 0.09 -0.06 0.08 -0.04 2.09 2.16 1u5mA6 GLU 6 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 1u5mA6 GLU 6 HG2 0.14 0.02 0.10 -0.04 2.34 2.55 1u5mA6 GLU 6 HG3 0.15 -0.01 -0.02 -0.04 2.34 2.42 1u5mA6 ALA 7 H 0.05 0.07 0.11 -0.55 8.40 8.07 1u5mA6 ALA 7 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1u5mA6 ALA 7 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 1u5mA6 GLY 8 H 0.02 0.13 0.04 -0.55 8.43 8.08 1u5mA6 GLY 8 HA2 -0.01 0.18 0.79 -0.51 4.01 4.46 1u5mA6 GLY 8 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 1u5mA6 SER 9 H 0.02 0.14 -0.15 -0.55 8.46 7.92 1u5mA6 SER 9 HA 0.05 0.06 0.25 -0.75 4.49 4.09 1u5mA6 SER 9 HB2 -0.00 0.18 -0.21 -0.04 3.95 3.88 1u5mA6 SER 9 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 1u5mA6 CYS 10 H 0.08 0.43 0.25 -0.55 8.50 8.72 1u5mA6 CYS 10 HA 0.07 0.21 0.94 -0.75 4.58 5.04 1u5mA6 CYS 10 HB2 0.23 0.12 0.02 -0.04 2.97 3.29 1u5mA6 CYS 10 HB3 0.17 -0.03 -0.17 -0.04 2.97 2.90 1u5mA6 VAL 11 H 0.02 0.20 0.10 -0.55 8.24 8.01 1u5mA6 VAL 11 HA -0.10 0.33 0.81 -0.75 4.13 4.42 1u5mA6 VAL 11 HB -0.02 0.08 -0.02 -0.04 2.12 2.11 1u5mA6 VAL 11 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.00 1u5mA6 VAL 11 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1u5mA6 GLN 12 H -0.18 0.64 0.23 -0.55 8.47 8.61 1u5mA6 GLN 12 HA -0.08 0.21 1.02 -0.75 4.36 4.76 1u5mA6 GLN 12 HB2 -0.67 0.05 -0.10 -0.04 2.15 1.40 1u5mA6 GLN 12 HB3 -0.34 0.02 0.11 -0.04 2.02 1.76 1u5mA6 GLN 12 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 1u5mA6 GLN 12 HG3 -0.87 0.01 -0.10 -0.04 2.39 1.39 1u5mA6 GLN 12 HE21 0.23 0.01 -0.06 -0.04 6.97 7.10 1u5mA6 GLN 12 HE22 0.09 0.01 -0.07 -0.04 7.69 7.68 1u5mA6 ASP 13 H -0.03 0.26 0.05 -0.55 8.40 8.13 1u5mA6 ASP 13 HA -0.02 0.05 0.30 -0.75 4.63 4.20 1u5mA6 ASP 13 HB2 -0.05 0.11 -0.46 -0.04 2.71 2.27 1u5mA6 ASP 13 HB3 -0.04 0.04 0.16 -0.04 2.70 2.82 1u5mA6 GLY 14 H -0.08 -0.11 -0.73 -0.55 8.43 6.96 1u5mA6 GLY 14 HA2 -0.07 -0.01 0.14 -0.51 4.01 3.56 1u5mA6 GLY 14 HA3 -0.06 0.21 0.71 -0.51 4.01 4.35 1u5mA6 GLN 15 H -0.17 -0.09 -0.16 -0.55 8.47 7.51 1u5mA6 GLN 15 HA -0.26 0.21 1.01 -0.75 4.36 4.56 1u5mA6 GLN 15 HB2 -0.27 0.15 0.14 -0.04 2.15 2.13 1u5mA6 GLN 15 HB3 -0.83 0.02 -0.07 -0.04 2.02 1.10 1u5mA6 GLN 15 HG2 -0.21 -0.02 -0.03 -0.04 2.40 2.10 1u5mA6 GLN 15 HG3 -0.16 0.07 -0.32 -0.04 2.39 1.93 1u5mA6 GLN 15 HE21 -0.07 0.01 -0.14 -0.04 6.97 6.73 1u5mA6 GLN 15 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.51 1u5mA6 ARG 16 H -0.31 0.17 0.12 -0.55 8.46 7.89 1u5mA6 ARG 16 HA -0.19 0.21 0.66 -0.75 4.34 4.27 1u5mA6 ARG 16 HB2 -0.10 0.02 -0.04 -0.04 1.90 1.73 1u5mA6 ARG 16 HB3 -0.12 0.01 0.02 -0.04 1.80 1.67 1u5mA6 ARG 16 HG2 -0.16 0.01 0.12 -0.04 1.67 1.60 1u5mA6 ARG 16 HG3 -0.22 -0.02 0.20 -0.04 1.67 1.59 1u5mA6 ARG 16 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1u5mA6 ARG 16 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 1u5mA6 TYR 17 H -0.03 0.39 0.38 -0.55 8.29 8.48 1u5mA6 TYR 17 HA -0.03 0.15 0.90 -0.75 4.56 4.83 1u5mA6 TYR 17 HB2 -0.18 0.08 0.07 -0.04 3.06 2.99 1u5mA6 TYR 17 HB3 0.06 -0.05 -0.02 -0.04 2.98 2.93 1u5mA6 TYR 17 HD2 -0.40 -0.02 -0.04 -0.04 7.15 6.65 1u5mA6 TYR 17 HE2 -0.31 0.00 -0.05 -0.04 6.85 6.45 1u5mA6 ASN 18 H 0.22 0.10 0.13 -0.55 8.53 8.43 1u5mA6 ASN 18 HA 0.08 0.13 0.34 -0.75 4.76 4.55 1u5mA6 ASN 18 HB2 0.12 -0.01 0.11 -0.04 2.88 3.06 1u5mA6 ASN 18 HB3 0.08 -0.19 0.19 -0.04 2.79 2.83 1u5mA6 ASN 18 HD21 0.05 -0.05 0.06 -0.04 7.03 7.05 1u5mA6 ASN 18 HD22 0.04 0.07 0.04 -0.04 7.74 7.85 1u5mA6 ASP 19 H 0.06 0.12 0.17 -0.55 8.40 8.20 1u5mA6 ASP 19 HA 0.09 0.17 0.49 -0.75 4.63 4.62 1u5mA6 ASP 19 HB2 0.04 0.03 0.16 -0.04 2.71 2.90 1u5mA6 ASP 19 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 1u5mA6 LYS 20 H 0.05 0.03 0.12 -0.55 8.42 8.06 1u5mA6 LYS 20 HA 0.02 0.45 0.73 -0.75 4.32 4.76 1u5mA6 LYS 20 HB2 0.00 0.06 0.15 -0.04 1.87 2.05 1u5mA6 LYS 20 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1u5mA6 LYS 20 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1u5mA6 LYS 20 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 1u5mA6 LYS 20 HD2 0.01 0.03 0.05 -0.04 1.69 1.75 1u5mA6 LYS 20 HD3 0.02 -0.13 0.10 -0.04 1.68 1.63 1u5mA6 LYS 20 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 1u5mA6 LYS 20 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1u5mA6 ASP 21 H 0.11 -0.22 -0.78 -0.55 8.40 6.96 1u5mA6 ASP 21 HA 0.08 -0.01 0.24 -0.75 4.63 4.20 1u5mA6 ASP 21 HB2 0.21 -0.04 -0.24 -0.04 2.71 2.60 1u5mA6 ASP 21 HB3 0.32 0.08 -0.25 -0.04 2.70 2.81 1u5mA6 VAL 22 H 0.06 0.16 0.21 -0.55 8.24 8.12 1u5mA6 VAL 22 HA -0.24 0.17 1.00 -0.75 4.13 4.30 1u5mA6 VAL 22 HB -0.09 0.14 -0.07 -0.04 2.12 2.06 1u5mA6 VAL 22 HG13 -0.02 -0.04 0.01 -0.04 0.97 0.89 1u5mA6 VAL 22 HG23 -0.16 0.00 -0.06 -0.04 0.95 0.68 1u5mA6 TRP 23 H -0.54 0.74 0.36 -0.55 7.97 7.98 1u5mA6 TRP 23 HA -0.14 0.08 0.70 -0.75 4.62 4.52 1u5mA6 TRP 23 HB2 -0.21 0.01 -0.00 -0.04 3.23 2.98 1u5mA6 TRP 23 HB3 -0.50 0.02 -0.23 -0.04 3.23 2.48 1u5mA6 TRP 23 HD1 -0.06 0.00 -0.30 -0.04 7.22 6.82 1u5mA6 TRP 23 HE1 -0.02 -0.02 -0.11 -0.04 10.20 10.01 1u5mA6 TRP 23 HE3 -0.39 -0.07 -0.45 -0.04 7.59 6.64 1u5mA6 TRP 23 HZ2 0.00 -0.01 -0.19 -0.04 7.44 7.21 1u5mA6 TRP 23 HZ3 -0.05 0.07 -0.22 -0.04 7.13 6.89 1u5mA6 TRP 23 HH2 0.02 -0.02 -0.22 -0.04 7.19 6.93 1u5mA6 LYS 24 H 0.10 0.18 0.09 -0.55 8.42 8.24 1u5mA6 LYS 24 HA -0.06 0.15 1.12 -0.75 4.32 4.77 1u5mA6 LYS 24 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.78 1u5mA6 LYS 24 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 1u5mA6 LYS 24 HG2 -0.01 0.34 -0.04 -0.04 1.46 1.71 1u5mA6 LYS 24 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 1u5mA6 LYS 24 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 1u5mA6 LYS 24 HD3 0.03 -0.04 -0.72 -0.04 1.68 0.91 1u5mA6 LYS 24 HE2 0.01 -0.10 -0.45 -0.04 2.99 2.42 1u5mA6 LYS 24 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1u5mA6 PRO 25 HA 0.15 0.09 0.53 -0.51 4.44 4.70 1u5mA6 PRO 25 HB2 0.12 0.02 -0.04 -0.04 2.28 2.33 1u5mA6 PRO 25 HB3 0.26 -0.01 0.02 -0.04 2.02 2.25 1u5mA6 PRO 25 HG2 0.06 0.03 -0.04 -0.04 2.03 2.05 1u5mA6 PRO 25 HG3 0.25 0.01 -0.01 -0.04 2.03 2.23 1u5mA6 PRO 25 HD2 -0.04 0.32 0.44 -0.04 3.68 4.35 1u5mA6 PRO 25 HD3 -0.08 0.34 0.17 -0.04 3.65 4.04 1u5mA6 GLU 26 H 0.03 0.55 0.18 -0.55 8.60 8.81 1u5mA6 GLU 26 HA 0.03 0.27 0.90 -0.75 4.29 4.73 1u5mA6 GLU 26 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1u5mA6 GLU 26 HB3 0.01 -0.18 0.09 -0.04 1.99 1.86 1u5mA6 GLU 26 HG2 0.04 0.00 -0.33 -0.04 2.34 2.01 1u5mA6 GLU 26 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1u5mA6 PRO 27 HA 0.00 0.15 0.47 -0.51 4.44 4.55 1u5mA6 PRO 27 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1u5mA6 PRO 27 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1u5mA6 PRO 27 HG2 0.01 0.05 0.01 -0.04 2.03 2.07 1u5mA6 PRO 27 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1u5mA6 PRO 27 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1u5mA6 PRO 27 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 1u5mA6 CYS 28 H -0.00 0.00 -0.30 -0.55 8.50 7.65 1u5mA6 CYS 28 HA -0.01 0.23 0.97 -0.75 4.58 5.02 1u5mA6 CYS 28 HB2 -0.01 -0.01 -0.00 -0.04 2.97 2.90 1u5mA6 CYS 28 HB3 -0.01 0.04 0.26 -0.04 2.97 3.22 1u5mA6 ARG 29 H -0.01 0.03 -0.34 -0.55 8.46 7.59 1u5mA6 ARG 29 HA -0.03 0.31 0.98 -0.75 4.34 4.84 1u5mA6 ARG 29 HB2 -0.01 -0.06 -0.13 -0.04 1.90 1.66 1u5mA6 ARG 29 HB3 -0.00 -0.08 0.00 -0.04 1.80 1.68 1u5mA6 ARG 29 HG2 -0.00 -0.05 -0.09 -0.04 1.67 1.49 1u5mA6 ARG 29 HG3 -0.03 0.06 -0.08 -0.04 1.67 1.57 1u5mA6 ARG 29 HD2 -0.02 0.18 0.06 -0.04 3.22 3.39 1u5mA6 ARG 29 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1u5mA6 ILE 30 H -0.07 0.54 0.17 -0.55 8.25 8.34 1u5mA6 ILE 30 HA -0.12 0.15 1.11 -0.75 4.18 4.56 1u5mA6 ILE 30 HB -0.15 0.03 -0.04 -0.04 1.89 1.69 1u5mA6 ILE 30 HG12 -0.07 0.06 -0.22 -0.04 1.49 1.23 1u5mA6 ILE 30 HG13 -0.11 -0.17 0.15 -0.04 1.21 1.05 1u5mA6 ILE 30 HG23 -0.06 -0.01 -0.23 -0.04 0.93 0.58 1u5mA6 ILE 30 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.67 1u5mA6 CYS 31 H -0.39 0.42 0.38 -0.55 8.50 8.35 1u5mA6 CYS 31 HA -0.36 0.24 1.08 -0.75 4.58 4.78 1u5mA6 CYS 31 HB2 -0.38 -0.00 0.09 -0.04 2.97 2.63 1u5mA6 CYS 31 HB3 -0.77 -0.04 -0.13 -0.04 2.97 1.99 1u5mA6 VAL 32 H -0.47 0.82 0.30 -0.55 8.24 8.33 1u5mA6 VAL 32 HA -0.88 0.05 0.93 -0.75 4.13 3.47 1u5mA6 VAL 32 HB -0.33 -0.05 -0.10 -0.04 2.12 1.60 1u5mA6 VAL 32 HG13 -0.19 -0.00 0.05 -0.04 0.97 0.78 1u5mA6 VAL 32 HG23 -0.16 0.08 -0.04 -0.04 0.95 0.79 1u5mA6 CYS 33 H -0.32 0.24 0.02 -0.55 8.50 7.88 1u5mA6 CYS 33 HA 0.05 0.08 0.39 -0.75 4.58 4.34 1u5mA6 CYS 33 HB2 0.67 -0.12 -0.09 -0.04 2.97 3.40 1u5mA6 CYS 33 HB3 0.28 0.16 -0.01 -0.04 2.97 3.36 1u5mA6 ASP 34 H 0.01 1.03 0.49 -0.55 8.40 9.39 1u5mA6 ASP 34 HA -0.00 0.19 1.04 -0.75 4.63 5.11 1u5mA6 ASP 34 HB2 -0.04 0.14 0.09 -0.04 2.71 2.86 1u5mA6 ASP 34 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.77 1u5mA6 THR 35 H 0.02 0.21 0.03 -0.55 8.28 7.98 1u5mA6 THR 35 HA 0.02 0.03 0.28 -0.75 4.39 3.97 1u5mA6 THR 35 HB 0.02 0.17 -0.13 -0.04 4.32 4.33 1u5mA6 THR 35 HG23 0.02 0.00 0.10 -0.04 1.22 1.30 1u5mA6 GLY 36 H 0.05 0.10 -0.83 -0.55 8.43 7.20 1u5mA6 GLY 36 HA2 0.08 0.02 0.06 -0.51 4.01 3.66 1u5mA6 GLY 36 HA3 0.05 0.12 0.64 -0.51 4.01 4.31 1u5mA6 THR 37 H 0.05 0.58 -0.21 -0.55 8.28 8.15 1u5mA6 THR 37 HA 0.06 0.14 0.91 -0.75 4.39 4.75 1u5mA6 THR 37 HB 0.02 0.13 0.18 -0.04 4.32 4.62 1u5mA6 THR 37 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1u5mA6 VAL 38 H 0.10 0.20 0.09 -0.55 8.24 8.07 1u5mA6 VAL 38 HA 0.11 0.08 0.45 -0.75 4.13 4.02 1u5mA6 VAL 38 HB 0.15 0.01 0.17 -0.04 2.12 2.41 1u5mA6 VAL 38 HG13 0.35 -0.00 -0.16 -0.04 0.97 1.11 1u5mA6 VAL 38 HG23 0.31 0.01 -0.08 -0.04 0.95 1.14 1u5mA6 LEU 39 H -0.08 0.56 0.25 -0.55 8.37 8.55 1u5mA6 LEU 39 HA -0.03 0.12 0.90 -0.75 4.35 4.59 1u5mA6 LEU 39 HB2 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1u5mA6 LEU 39 HB3 -0.08 0.08 0.15 -0.04 1.64 1.75 1u5mA6 LEU 39 HG -0.03 -0.00 0.04 -0.04 1.64 1.61 1u5mA6 LEU 39 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1u5mA6 LEU 39 HD23 -0.06 0.02 -0.27 -0.04 0.89 0.53 1u5mA6 CYS 40 H -0.04 0.20 0.19 -0.55 8.50 8.30 1u5mA6 CYS 40 HA -0.14 0.34 1.24 -0.75 4.58 5.26 1u5mA6 CYS 40 HB2 -0.02 -0.05 0.02 -0.04 2.97 2.88 1u5mA6 CYS 40 HB3 -0.04 0.00 -0.04 -0.04 2.97 2.86 1u5mA6 ASP 41 H -0.10 0.61 0.36 -0.55 8.40 8.72 1u5mA6 ASP 41 HA -0.05 0.17 0.98 -0.75 4.63 4.98 1u5mA6 ASP 41 HB2 -0.08 0.02 0.09 -0.04 2.71 2.69 1u5mA6 ASP 41 HB3 -0.05 0.14 0.06 -0.04 2.70 2.81 1u5mA6 ASP 42 H -0.03 0.09 0.18 -0.55 8.40 8.08 1u5mA6 ASP 42 HA -0.03 0.21 0.74 -0.75 4.63 4.80 1u5mA6 ASP 42 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 1u5mA6 ASP 42 HB3 -0.02 0.09 0.02 -0.04 2.70 2.75 1u5mA6 ILE 43 H -0.02 0.33 0.22 -0.55 8.25 8.23 1u5mA6 ILE 43 HA -0.03 0.05 0.70 -0.75 4.18 4.15 1u5mA6 ILE 43 HB -0.02 0.07 0.35 -0.04 1.89 2.25 1u5mA6 ILE 43 HG12 -0.03 -0.05 -0.50 -0.04 1.49 0.87 1u5mA6 ILE 43 HG13 -0.02 -0.16 -0.54 -0.04 1.21 0.45 1u5mA6 ILE 43 HG23 -0.01 0.05 -0.09 -0.04 0.93 0.84 1u5mA6 ILE 43 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1u5mA6 ILE 44 H -0.02 0.22 0.11 -0.55 8.25 8.01 1u5mA6 ILE 44 HA -0.01 0.17 0.93 -0.75 4.18 4.51 1u5mA6 ILE 44 HB -0.01 -0.01 -0.05 -0.04 1.89 1.78 1u5mA6 ILE 44 HG12 -0.02 0.11 0.07 -0.04 1.49 1.60 1u5mA6 ILE 44 HG13 -0.02 -0.02 0.19 -0.04 1.21 1.32 1u5mA6 ILE 44 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.71 1u5mA6 ILE 44 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.81 1u5mA6 CYS 45 H -0.01 0.21 0.09 -0.55 8.50 8.25 1u5mA6 CYS 45 HA -0.01 0.18 0.84 -0.75 4.58 4.84 1u5mA6 CYS 45 HB2 -0.00 0.03 -0.02 -0.04 2.97 2.94 1u5mA6 CYS 45 HB3 -0.00 0.05 -0.11 -0.04 2.97 2.86 1u5mA6 GLU 46 H -0.01 0.20 0.12 -0.55 8.60 8.37 1u5mA6 GLU 46 HA -0.00 0.13 0.86 -0.75 4.29 4.52 1u5mA6 GLU 46 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 1u5mA6 GLU 46 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 1u5mA6 GLU 46 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.26 1u5mA6 GLU 46 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 1u5mA6 ASP 47 H -0.00 0.13 0.13 -0.55 8.40 8.11 1u5mA6 ASP 47 HA -0.00 0.17 0.49 -0.75 4.63 4.54 1u5mA6 ASP 47 HB2 -0.00 0.04 -0.42 -0.04 2.71 2.29 1u5mA6 ASP 47 HB3 0.00 -0.08 0.08 -0.04 2.70 2.66 1u5mA6 VAL 48 H -0.00 0.10 0.16 -0.55 8.24 7.95 1u5mA6 VAL 48 HA 0.00 0.10 0.73 -0.75 4.13 4.21 1u5mA6 VAL 48 HB -0.00 0.05 0.02 -0.04 2.12 2.15 1u5mA6 VAL 48 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1u5mA6 VAL 48 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 1u5mA6 LYS 49 H -0.00 0.10 0.05 -0.55 8.42 8.01 1u5mA6 LYS 49 HA -0.00 0.24 0.96 -0.75 4.32 4.77 1u5mA6 LYS 49 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.80 1u5mA6 LYS 49 HB3 -0.00 0.03 0.09 -0.04 1.79 1.86 1u5mA6 LYS 49 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 1u5mA6 LYS 49 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.45 1u5mA6 LYS 49 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 1u5mA6 LYS 49 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 1u5mA6 LYS 49 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1u5mA6 LYS 49 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1u5mA6 ASP 50 H -0.00 0.12 0.06 -0.55 8.40 8.04 1u5mA6 ASP 50 HA -0.00 0.23 0.73 -0.75 4.63 4.83 1u5mA6 ASP 50 HB2 -0.00 -0.01 -0.17 -0.04 2.71 2.49 1u5mA6 ASP 50 HB3 -0.00 -0.00 0.17 -0.04 2.70 2.82 1u5mA6 CYS 51 H -0.00 0.06 0.01 -0.55 8.50 8.02 1u5mA6 CYS 51 HA 0.00 0.18 0.83 -0.75 4.58 4.84 1u5mA6 CYS 51 HB2 0.00 -0.03 0.03 -0.04 2.97 2.92 1u5mA6 CYS 51 HB3 0.00 0.08 -0.03 -0.04 2.97 2.98 1u5mA6 LEU 52 H 0.00 0.01 0.19 -0.55 8.37 8.02 1u5mA6 LEU 52 HA -0.00 0.20 0.83 -0.75 4.35 4.62 1u5mA6 LEU 52 HB2 -0.00 0.01 -0.16 -0.04 1.64 1.46 1u5mA6 LEU 52 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 1u5mA6 LEU 52 HG -0.00 0.05 0.07 -0.04 1.64 1.72 1u5mA6 LEU 52 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 1u5mA6 LEU 52 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1u5mA6 SER 53 H 0.00 -0.01 0.20 -0.55 8.46 8.10 1u5mA6 SER 53 HA -0.00 0.18 0.64 -0.75 4.49 4.56 1u5mA6 SER 53 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 1u5mA6 SER 53 HB3 0.00 0.15 -0.01 -0.04 3.93 4.02 1u5mA6 PRO 54 HA 0.00 -0.08 0.46 -0.51 4.44 4.32 1u5mA6 PRO 54 HB2 -0.00 0.03 -0.15 -0.04 2.28 2.13 1u5mA6 PRO 54 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1u5mA6 PRO 54 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1u5mA6 PRO 54 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1u5mA6 PRO 54 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 1u5mA6 PRO 54 HD3 -0.00 0.22 0.31 -0.04 3.65 4.14 1u5mA6 GLU 55 H 0.00 0.15 -0.54 -0.55 8.60 7.67 1u5mA6 GLU 55 HA 0.01 0.09 0.65 -0.75 4.29 4.29 1u5mA6 GLU 55 HB2 0.01 0.01 -0.27 -0.04 2.09 1.80 1u5mA6 GLU 55 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1u5mA6 GLU 55 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.21 1u5mA6 GLU 55 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 1u5mA6 ILE 56 H 0.01 0.17 0.00 -0.55 8.25 7.88 1u5mA6 ILE 56 HA 0.01 0.35 0.96 -0.75 4.18 4.75 1u5mA6 ILE 56 HB -0.00 0.01 0.09 -0.04 1.89 1.95 1u5mA6 ILE 56 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.41 1u5mA6 ILE 56 HG13 -0.00 0.06 -0.07 -0.04 1.21 1.16 1u5mA6 ILE 56 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1u5mA6 ILE 56 HD13 -0.00 0.06 -0.43 -0.04 0.88 0.46 1u5mA6 PRO 57 HA 0.07 0.04 0.54 -0.51 4.44 4.57 1u5mA6 PRO 57 HB2 0.07 0.05 -0.01 -0.04 2.28 2.35 1u5mA6 PRO 57 HB3 0.04 0.02 0.03 -0.04 2.02 2.08 1u5mA6 PRO 57 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 1u5mA6 PRO 57 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1u5mA6 PRO 57 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 1u5mA6 PRO 57 HD3 0.02 0.53 0.12 -0.04 3.65 4.28 1u5mA6 PHE 58 H 0.16 0.16 0.20 -0.55 8.34 8.30 1u5mA6 PHE 58 HA 0.00 -0.01 0.33 -0.75 4.62 4.18 1u5mA6 PHE 58 HB2 0.00 -0.08 -0.05 -0.04 3.15 2.99 1u5mA6 PHE 58 HB3 0.00 0.17 -0.10 -0.04 3.06 3.09 1u5mA6 PHE 58 HD2 0.00 0.02 0.09 -0.04 7.28 7.35 1u5mA6 PHE 58 HE2 0.00 -0.02 0.03 -0.04 7.38 7.36 1u5mA6 PHE 58 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 1u5mA6 GLY 59 H -0.00 0.03 -0.75 -0.55 8.43 7.16 1u5mA6 GLY 59 HA2 -0.04 -0.11 0.21 -0.51 4.01 3.57 1u5mA6 GLY 59 HA3 -0.12 0.03 0.26 -0.51 4.01 3.67 1u5mA6 GLU 60 H -0.00 0.02 -0.06 -0.55 8.60 8.01 1u5mA6 GLU 60 HA 0.02 0.29 0.82 -0.75 4.29 4.67 1u5mA6 GLU 60 HB2 0.02 -0.13 0.14 -0.04 2.09 2.07 1u5mA6 GLU 60 HB3 0.03 -0.05 0.19 -0.04 1.99 2.11 1u5mA6 GLU 60 HG2 0.07 0.34 -0.89 -0.04 2.34 1.81 1u5mA6 GLU 60 HG3 0.04 -0.07 -0.11 -0.04 2.34 2.16 1u5mA6 CYS 61 H 0.01 0.10 0.16 -0.55 8.50 8.23 1u5mA6 CYS 61 HA -0.00 0.21 0.99 -0.75 4.58 5.02 1u5mA6 CYS 61 HB2 0.00 -0.04 0.03 -0.04 2.97 2.92 1u5mA6 CYS 61 HB3 -0.01 0.09 0.25 -0.04 2.97 3.27 1u5mA6 CYS 62 H 0.00 -0.04 0.04 -0.55 8.50 7.96 1u5mA6 CYS 62 HA -0.00 0.39 1.05 -0.75 4.58 5.26 1u5mA6 CYS 62 HB2 0.00 -0.06 0.04 -0.04 2.97 2.91 1u5mA6 CYS 62 HB3 0.00 0.04 0.23 -0.04 2.97 3.20 1u5mA6 PRO 63 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1u5mA6 PRO 63 HB2 -0.01 0.01 0.18 -0.04 2.28 2.42 1u5mA6 PRO 63 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1u5mA6 PRO 63 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1u5mA6 PRO 63 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1u5mA6 PRO 63 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1u5mA6 PRO 63 HD3 -0.01 0.34 -0.33 -0.04 3.65 3.61 1u5mA6 ILE 64 H 0.00 0.84 -0.16 -0.55 8.25 8.38 1u5mA6 ILE 64 HA -0.00 0.05 0.61 -0.75 4.18 4.08 1u5mA6 ILE 64 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 1u5mA6 ILE 64 HG12 -0.00 -0.01 -0.29 -0.04 1.49 1.14 1u5mA6 ILE 64 HG13 -0.00 0.07 -0.41 -0.04 1.21 0.82 1u5mA6 ILE 64 HG23 -0.00 0.02 -0.42 -0.04 0.93 0.49 1u5mA6 ILE 64 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1u5mA6 CYS 65 H 0.00 0.19 0.07 -0.55 8.50 8.22 1u5mA6 CYS 65 HA 0.00 0.24 0.93 -0.75 4.58 5.00 1u5mA6 CYS 65 HB2 0.00 0.03 0.05 -0.04 2.97 3.01 1u5mA6 CYS 65 HB3 0.00 -0.03 0.12 -0.04 2.97 3.03 1u5mA6 PRO 66 HA 0.00 0.05 0.28 -0.51 4.44 4.26 1u5mA6 PRO 66 HB2 0.00 -0.15 0.14 -0.04 2.28 2.23 1u5mA6 PRO 66 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1u5mA6 PRO 66 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1u5mA6 PRO 66 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1u5mA6 PRO 66 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1u5mA6 PRO 66 HD3 0.01 0.49 0.39 -0.04 3.65 4.50 1u5mA6 ALA 67 H 0.00 0.70 0.41 -0.55 8.40 8.97 1u5mA6 ALA 67 HA 0.00 -0.08 0.57 -0.75 4.34 4.08 1u5mA6 ALA 67 HB3 0.00 -0.02 -0.10 -0.04 1.41 1.24 1u5mA6 ASP 68 H 0.00 0.02 -0.00 -0.55 8.40 7.88 1u5mA6 ASP 68 HA 0.00 -0.01 0.34 -0.75 4.63 4.21 1u5mA6 ASP 68 HB2 0.00 0.15 -0.42 -0.04 2.71 2.41 1u5mA6 ASP 68 HB3 0.00 0.00 0.15 -0.04 2.70 2.81 1u5mA6 LEU 69 H 0.00 0.03 0.05 -0.55 8.37 7.90 1u5mA6 LEU 69 HA 0.00 0.29 0.84 -0.75 4.35 4.72 1u5mA6 LEU 69 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 1u5mA6 LEU 69 HB3 0.00 -0.01 -0.13 -0.04 1.64 1.45 1u5mA6 LEU 69 HG 0.00 -0.05 -0.06 -0.04 1.64 1.49 1u5mA6 LEU 69 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.65 1u5mA6 LEU 69 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1u5mA6 ALA 70 H -0.00 0.39 0.14 -0.55 8.40 8.39 1u5mA6 ALA 70 HA -0.00 0.01 0.37 -0.75 4.34 3.97 1u5mA6 ALA 70 HB3 -0.00 0.04 -0.18 -0.04 1.41 1.23 1u5mA6 ALA 71 H -0.00 0.12 0.10 -0.55 8.40 8.08 1u5mA6 ALA 71 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1u5mA6 ALA 71 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 1u5mA6 ALA 72 H -0.00 0.00 -0.07 -0.55 8.40 7.78 1u5mA6 ALA 72 HA -0.00 0.21 0.53 -0.75 4.34 4.32 1u5mA6 ALA 72 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 1u5mA6 ALA 73 H -0.00 0.09 -0.03 -0.55 8.40 7.91 1u5mA6 ALA 73 HA -0.00 0.25 0.39 -0.75 4.34 4.22 1u5mA6 ALA 73 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.35