============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 -6.119 6.070 -4.739 -99.200 -91.000 TYR 25 0.840 0.952 -1.546 4.146 -99.200 -91.000 TRP 29 1.040 -4.870 -11.299 2.995 -99.200 -91.000 TRP6 29 1.020 -5.645 -9.074 2.890 -99.200 -91.000 TYR 35 0.840 -4.713 -12.105 -6.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g6mA18 LEU 1 HA -0.01 -0.04 0.15 -0.75 4.35 3.70 1g6mA18 LEU 1 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 1g6mA18 LEU 1 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 1g6mA18 LEU 1 HG -0.00 -0.06 0.08 -0.04 1.64 1.61 1g6mA18 LEU 1 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1g6mA18 LEU 1 HD23 0.00 0.04 -0.24 -0.04 0.89 0.66 1g6mA18 GLU 2 H -0.02 0.07 0.06 -0.55 8.60 8.17 1g6mA18 GLU 2 HA -0.03 0.03 0.80 -0.75 4.29 4.33 1g6mA18 GLU 2 HB2 -0.03 -0.05 -0.18 -0.04 2.09 1.79 1g6mA18 GLU 2 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.95 1g6mA18 GLU 2 HG2 -0.04 0.17 0.39 -0.04 2.34 2.82 1g6mA18 GLU 2 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1g6mA18 CYS 3 H -0.04 0.14 0.06 -0.55 8.50 8.12 1g6mA18 CYS 3 HA -0.05 0.04 0.98 -0.75 4.58 4.80 1g6mA18 CYS 3 HB2 -0.01 0.02 -0.03 -0.04 2.97 2.90 1g6mA18 CYS 3 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 1g6mA18 HIS 4 H 0.10 0.06 0.11 -0.55 8.41 8.13 1g6mA18 HIS 4 HA -0.01 0.11 0.78 -0.75 4.63 4.75 1g6mA18 HIS 4 HB2 -0.02 0.23 0.06 -0.04 3.26 3.49 1g6mA18 HIS 4 HB3 -0.01 -0.03 0.11 -0.04 3.20 3.22 1g6mA18 HIS 4 HD2 -0.00 0.03 0.13 -0.04 6.97 7.08 1g6mA18 HIS 4 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1g6mA18 ASN 5 H 0.09 0.13 0.22 -0.55 8.53 8.42 1g6mA18 ASN 5 HA 0.02 0.20 0.84 -0.75 4.76 5.07 1g6mA18 ASN 5 HB2 0.03 0.03 -0.05 -0.04 2.88 2.85 1g6mA18 ASN 5 HB3 0.01 -0.02 -0.14 -0.04 2.79 2.60 1g6mA18 ASN 5 HD21 0.01 0.03 -0.22 -0.04 7.03 6.81 1g6mA18 ASN 5 HD22 0.02 -0.08 -0.32 -0.04 7.74 7.31 1g6mA18 GLN 6 H 0.08 -0.08 0.18 -0.55 8.47 8.11 1g6mA18 GLN 6 HA 0.04 0.12 0.37 -0.75 4.36 4.14 1g6mA18 GLN 6 HB2 0.06 -0.05 0.23 -0.04 2.15 2.34 1g6mA18 GLN 6 HB3 0.01 0.09 -0.01 -0.04 2.02 2.07 1g6mA18 GLN 6 HG2 0.01 -0.28 -0.05 -0.04 2.40 2.03 1g6mA18 GLN 6 HG3 0.02 0.05 -0.64 -0.04 2.39 1.78 1g6mA18 GLN 6 HE21 0.01 0.00 -0.14 -0.04 6.97 6.80 1g6mA18 GLN 6 HE22 -0.01 0.08 -0.02 -0.04 7.69 7.70 1g6mA18 GLN 7 H 0.03 -0.05 0.12 -0.55 8.47 8.02 1g6mA18 GLN 7 HA 0.02 0.24 0.70 -0.75 4.36 4.57 1g6mA18 GLN 7 HB2 0.11 -0.02 -0.12 -0.04 2.15 2.08 1g6mA18 GLN 7 HB3 0.07 0.17 0.02 -0.04 2.02 2.24 1g6mA18 GLN 7 HG2 0.07 -0.14 0.15 -0.04 2.40 2.43 1g6mA18 GLN 7 HG3 0.14 0.01 -0.03 -0.04 2.39 2.46 1g6mA18 GLN 7 HE21 0.04 -0.27 0.11 -0.04 6.97 6.81 1g6mA18 GLN 7 HE22 0.04 0.11 -0.10 -0.04 7.69 7.70 1g6mA18 SER 8 H -0.00 0.28 0.17 -0.55 8.46 8.36 1g6mA18 SER 8 HA -0.03 0.07 0.37 -0.75 4.49 4.14 1g6mA18 SER 8 HB2 -0.08 0.05 0.18 -0.04 3.95 4.06 1g6mA18 SER 8 HB3 -0.09 -0.16 -0.05 -0.04 3.93 3.59 1g6mA18 SER 9 H -0.01 0.01 -0.36 -0.55 8.46 7.56 1g6mA18 SER 9 HA -0.00 -0.04 0.19 -0.75 4.49 3.88 1g6mA18 SER 9 HB2 -0.02 0.23 0.12 -0.04 3.95 4.24 1g6mA18 SER 9 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 1g6mA18 GLN 10 H 0.01 0.11 -0.33 -0.55 8.47 7.71 1g6mA18 GLN 10 HA 0.01 0.14 0.51 -0.75 4.36 4.26 1g6mA18 GLN 10 HB2 0.04 -0.03 0.18 -0.04 2.15 2.30 1g6mA18 GLN 10 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.97 1g6mA18 GLN 10 HG2 0.02 0.00 -0.00 -0.04 2.40 2.37 1g6mA18 GLN 10 HG3 0.03 0.16 0.05 -0.04 2.39 2.59 1g6mA18 GLN 10 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 1g6mA18 GLN 10 HE22 0.05 -0.03 -0.00 -0.04 7.69 7.67 1g6mA18 THR 11 H 0.02 -0.12 -0.16 -0.55 8.28 7.47 1g6mA18 THR 11 HA 0.01 0.18 0.38 -0.75 4.39 4.21 1g6mA18 THR 11 HB 0.02 -0.06 -0.03 -0.04 4.32 4.21 1g6mA18 THR 11 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1g6mA18 PRO 12 HA 0.03 -0.05 0.49 -0.51 4.44 4.41 1g6mA18 PRO 12 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 1g6mA18 PRO 12 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1g6mA18 PRO 12 HG2 0.01 0.05 0.13 -0.04 2.03 2.19 1g6mA18 PRO 12 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1g6mA18 PRO 12 HD2 0.01 0.16 0.11 -0.04 3.68 3.93 1g6mA18 PRO 12 HD3 0.01 0.12 -0.02 -0.04 3.65 3.73 1g6mA18 THR 13 H 0.06 0.13 0.35 -0.55 8.28 8.27 1g6mA18 THR 13 HA 0.03 0.15 0.56 -0.75 4.39 4.36 1g6mA18 THR 13 HB 0.01 -0.03 0.11 -0.04 4.32 4.38 1g6mA18 THR 13 HG23 0.02 0.04 -0.11 -0.04 1.22 1.12 1g6mA18 THR 14 H 0.00 0.25 0.19 -0.55 8.28 8.17 1g6mA18 THR 14 HA -0.05 0.09 1.02 -0.75 4.39 4.70 1g6mA18 THR 14 HB -0.07 0.11 -0.00 -0.04 4.32 4.32 1g6mA18 THR 14 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.02 1g6mA18 THR 15 H -0.06 0.33 0.24 -0.55 8.28 8.24 1g6mA18 THR 15 HA -0.02 0.21 0.89 -0.75 4.39 4.72 1g6mA18 THR 15 HB -0.00 -0.01 -0.16 -0.04 4.32 4.11 1g6mA18 THR 15 HG23 -0.01 -0.03 -0.34 -0.04 1.22 0.80 1g6mA18 GLY 16 H -0.01 0.23 0.19 -0.55 8.43 8.30 1g6mA18 GLY 16 HA2 -0.02 -0.05 0.71 -0.51 4.01 4.14 1g6mA18 GLY 16 HA3 -0.02 0.13 0.37 -0.51 4.01 3.98 1g6mA18 CYS 17 H -0.01 0.25 0.14 -0.55 8.50 8.34 1g6mA18 CYS 17 HA 0.01 0.13 0.87 -0.75 4.58 4.83 1g6mA18 CYS 17 HB2 0.01 0.23 0.07 -0.04 2.97 3.24 1g6mA18 CYS 17 HB3 0.01 -0.06 0.19 -0.04 2.97 3.07 1g6mA18 SER 18 H 0.01 0.13 0.22 -0.55 8.46 8.28 1g6mA18 SER 18 HA 0.00 0.28 0.74 -0.75 4.49 4.76 1g6mA18 SER 18 HB2 0.00 0.07 -0.18 -0.04 3.95 3.80 1g6mA18 SER 18 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 1g6mA18 GLY 19 H 0.00 0.20 0.10 -0.55 8.43 8.18 1g6mA18 GLY 19 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 1g6mA18 GLY 19 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 1g6mA18 GLY 20 H 0.01 0.43 0.12 -0.55 8.43 8.43 1g6mA18 GLY 20 HA2 0.00 0.09 0.24 -0.51 4.01 3.83 1g6mA18 GLY 20 HA3 0.00 0.06 0.41 -0.51 4.01 3.97 1g6mA18 GLU 21 H 0.01 0.25 -0.02 -0.55 8.60 8.30 1g6mA18 GLU 21 HA 0.01 0.13 1.02 -0.75 4.29 4.71 1g6mA18 GLU 21 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 1g6mA18 GLU 21 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 1g6mA18 GLU 21 HG2 0.04 -0.02 0.04 -0.04 2.34 2.35 1g6mA18 GLU 21 HG3 0.02 -0.01 0.14 -0.04 2.34 2.45 1g6mA18 ASN 22 H 0.01 0.10 0.15 -0.55 8.53 8.26 1g6mA18 ASN 22 HA 0.01 0.24 0.84 -0.75 4.76 5.09 1g6mA18 ASN 22 HB2 0.01 -0.00 0.03 -0.04 2.88 2.87 1g6mA18 ASN 22 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.70 1g6mA18 ASN 22 HD21 0.01 -0.14 -0.46 -0.04 7.03 6.40 1g6mA18 ASN 22 HD22 0.00 0.06 -0.24 -0.04 7.74 7.52 1g6mA18 ASN 23 H 0.02 -0.08 0.17 -0.55 8.53 8.09 1g6mA18 ASN 23 HA 0.03 0.20 0.85 -0.75 4.76 5.08 1g6mA18 ASN 23 HB2 0.03 -0.12 0.16 -0.04 2.88 2.91 1g6mA18 ASN 23 HB3 0.04 0.14 -0.01 -0.04 2.79 2.92 1g6mA18 ASN 23 HD21 0.02 -0.21 0.08 -0.04 7.03 6.87 1g6mA18 ASN 23 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1g6mA18 CYS 24 H 0.03 0.52 0.33 -0.55 8.50 8.83 1g6mA18 CYS 24 HA 0.06 0.15 1.15 -0.75 4.58 5.19 1g6mA18 CYS 24 HB2 0.01 -0.11 0.11 -0.04 2.97 2.93 1g6mA18 CYS 24 HB3 -0.03 0.06 -0.02 -0.04 2.97 2.94 1g6mA18 TYR 25 H 0.20 0.34 0.05 -0.55 8.29 8.33 1g6mA18 TYR 25 HA 0.01 -0.12 0.64 -0.75 4.56 4.34 1g6mA18 TYR 25 HB2 0.01 -0.07 -0.09 -0.04 3.06 2.87 1g6mA18 TYR 25 HB3 0.01 0.18 -0.38 -0.04 2.98 2.75 1g6mA18 TYR 25 HD2 0.01 0.08 -0.55 -0.04 7.15 6.65 1g6mA18 TYR 25 HE2 0.00 -0.04 -0.18 -0.04 6.85 6.60 1g6mA18 LYS 26 H 0.07 0.18 -0.27 -0.55 8.42 7.86 1g6mA18 LYS 26 HA -0.14 0.33 1.00 -0.75 4.32 4.76 1g6mA18 LYS 26 HB2 -0.03 -0.08 -0.01 -0.04 1.87 1.71 1g6mA18 LYS 26 HB3 0.00 0.06 0.20 -0.04 1.79 2.00 1g6mA18 LYS 26 HG2 -0.01 -0.10 -0.15 -0.04 1.46 1.16 1g6mA18 LYS 26 HG3 -0.05 0.18 -0.01 -0.04 1.46 1.53 1g6mA18 LYS 26 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.60 1g6mA18 LYS 26 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1g6mA18 LYS 26 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1g6mA18 LYS 26 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1g6mA18 LYS 27 H 0.07 0.50 0.10 -0.55 8.42 8.54 1g6mA18 LYS 27 HA 0.09 0.45 0.82 -0.75 4.32 4.93 1g6mA18 LYS 27 HB2 0.18 -0.07 -0.16 -0.04 1.87 1.79 1g6mA18 LYS 27 HB3 0.15 0.09 -0.14 -0.04 1.79 1.85 1g6mA18 LYS 27 HG2 0.47 -0.02 -0.32 -0.04 1.46 1.55 1g6mA18 LYS 27 HG3 0.33 -0.04 -0.05 -0.04 1.46 1.65 1g6mA18 LYS 27 HD2 0.10 0.03 -0.14 -0.04 1.69 1.64 1g6mA18 LYS 27 HD3 0.16 -0.02 -0.19 -0.04 1.68 1.58 1g6mA18 LYS 27 HE2 -0.04 0.00 -0.10 -0.04 2.99 2.82 1g6mA18 LYS 27 HE3 0.11 -0.01 -0.09 -0.04 2.99 2.95 1g6mA18 GLU 28 H 0.06 0.59 0.13 -0.55 8.60 8.83 1g6mA18 GLU 28 HA 0.18 0.35 1.06 -0.75 4.29 5.14 1g6mA18 GLU 28 HB2 -0.24 -0.02 -0.26 -0.04 2.09 1.53 1g6mA18 GLU 28 HB3 -0.06 -0.03 -0.19 -0.04 1.99 1.67 1g6mA18 GLU 28 HG2 -0.07 0.28 -0.24 -0.04 2.34 2.27 1g6mA18 GLU 28 HG3 -0.21 -0.22 0.15 -0.04 2.34 2.03 1g6mA18 TRP 29 H 0.39 0.51 0.26 -0.55 7.97 8.57 1g6mA18 TRP 29 HA 0.03 0.16 0.95 -0.75 4.62 5.00 1g6mA18 TRP 29 HB2 0.04 0.06 0.06 -0.04 3.23 3.35 1g6mA18 TRP 29 HB3 0.04 0.00 -0.03 -0.04 3.23 3.20 1g6mA18 TRP 29 HD1 0.04 0.14 -0.20 -0.04 7.22 7.17 1g6mA18 TRP 29 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.11 1g6mA18 TRP 29 HE3 0.05 0.01 0.19 -0.04 7.59 7.80 1g6mA18 TRP 29 HZ2 0.03 0.00 -0.03 -0.04 7.44 7.41 1g6mA18 TRP 29 HZ3 0.04 -0.03 -0.09 -0.04 7.13 7.01 1g6mA18 TRP 29 HH2 0.03 0.01 -0.07 -0.04 7.19 7.12 1g6mA18 ARG 30 H 0.18 0.19 0.14 -0.55 8.46 8.42 1g6mA18 ARG 30 HA -0.08 0.17 1.06 -0.75 4.34 4.74 1g6mA18 ARG 30 HB2 0.07 -0.02 -0.22 -0.04 1.90 1.70 1g6mA18 ARG 30 HB3 0.24 0.00 -0.24 -0.04 1.80 1.76 1g6mA18 ARG 30 HG2 0.13 0.05 -0.09 -0.04 1.67 1.72 1g6mA18 ARG 30 HG3 0.13 -0.03 0.01 -0.04 1.67 1.74 1g6mA18 ARG 30 HD2 0.14 -0.06 0.07 -0.04 3.22 3.32 1g6mA18 ARG 30 HD3 0.10 0.03 -0.23 -0.04 3.22 3.08 1g6mA18 ASP 31 H -0.06 0.35 0.26 -0.55 8.40 8.40 1g6mA18 ASP 31 HA 0.10 0.24 0.91 -0.75 4.63 5.12 1g6mA18 ASP 31 HB2 0.04 0.03 0.03 -0.04 2.71 2.77 1g6mA18 ASP 31 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 1g6mA18 ASN 32 H -0.03 -0.04 0.14 -0.55 8.53 8.06 1g6mA18 ASN 32 HA 0.01 0.16 0.49 -0.75 4.76 4.67 1g6mA18 ASN 32 HB2 -0.01 -0.12 -0.08 -0.04 2.88 2.63 1g6mA18 ASN 32 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 1g6mA18 ASN 32 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 1g6mA18 ASN 32 HD22 0.01 -0.04 0.10 -0.04 7.74 7.76 1g6mA18 ARG 33 H -0.06 -0.03 0.21 -0.55 8.46 8.03 1g6mA18 ARG 33 HA -0.06 0.28 0.98 -0.75 4.34 4.79 1g6mA18 ARG 33 HB2 -0.09 0.04 0.00 -0.04 1.90 1.81 1g6mA18 ARG 33 HB3 -0.05 0.07 0.05 -0.04 1.80 1.82 1g6mA18 ARG 33 HG2 -0.05 -0.05 0.09 -0.04 1.67 1.62 1g6mA18 ARG 33 HG3 -0.08 -0.11 0.16 -0.04 1.67 1.60 1g6mA18 ARG 33 HD2 -0.04 0.02 0.02 -0.04 3.22 3.17 1g6mA18 ARG 33 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 1g6mA18 GLY 34 H -0.14 -0.04 0.21 -0.55 8.43 7.92 1g6mA18 GLY 34 HA2 -0.51 0.29 0.89 -0.51 4.01 4.17 1g6mA18 GLY 34 HA3 -0.30 0.07 0.35 -0.51 4.01 3.61 1g6mA18 TYR 35 H -0.69 0.25 0.18 -0.55 8.29 7.48 1g6mA18 TYR 35 HA -0.40 0.17 0.98 -0.75 4.56 4.55 1g6mA18 TYR 35 HB2 -0.21 0.02 -0.51 -0.04 3.06 2.31 1g6mA18 TYR 35 HB3 -0.15 -0.05 -0.53 -0.04 2.98 2.21 1g6mA18 TYR 35 HD2 -0.09 0.01 -0.18 -0.04 7.15 6.84 1g6mA18 TYR 35 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1g6mA18 ARG 36 H -1.01 0.62 0.29 -0.55 8.46 7.81 1g6mA18 ARG 36 HA -0.28 0.10 0.89 -0.75 4.34 4.30 1g6mA18 ARG 36 HB2 -2.43 0.02 0.14 -0.04 1.90 -0.41 1g6mA18 ARG 36 HB3 -0.45 0.04 -0.10 -0.04 1.80 1.25 1g6mA18 ARG 36 HG2 -0.26 0.04 -0.08 -0.04 1.67 1.33 1g6mA18 ARG 36 HG3 -0.52 -0.06 -0.11 -0.04 1.67 0.95 1g6mA18 ARG 36 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1g6mA18 ARG 36 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.15 1g6mA18 THR 37 H -0.06 0.09 0.13 -0.55 8.28 7.89 1g6mA18 THR 37 HA 0.08 0.17 0.71 -0.75 4.39 4.60 1g6mA18 THR 37 HB 0.01 -0.14 0.18 -0.04 4.32 4.33 1g6mA18 THR 37 HG23 0.01 0.05 -0.20 -0.04 1.22 1.03 1g6mA18 GLU 38 H 0.33 0.67 0.38 -0.55 8.60 9.43 1g6mA18 GLU 38 HA 0.16 0.09 0.73 -0.75 4.29 4.51 1g6mA18 GLU 38 HB2 0.13 0.09 0.06 -0.04 2.09 2.34 1g6mA18 GLU 38 HB3 0.37 -0.06 0.06 -0.04 1.99 2.32 1g6mA18 GLU 38 HG2 0.69 0.03 0.21 -0.04 2.34 3.22 1g6mA18 GLU 38 HG3 0.27 -0.02 0.17 -0.04 2.34 2.72 1g6mA18 ARG 39 H -0.03 0.14 0.20 -0.55 8.46 8.21 1g6mA18 ARG 39 HA -0.38 0.36 0.97 -0.75 4.34 4.54 1g6mA18 ARG 39 HB2 -0.04 0.07 -0.03 -0.04 1.90 1.86 1g6mA18 ARG 39 HB3 -0.10 -0.08 0.16 -0.04 1.80 1.74 1g6mA18 ARG 39 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.61 1g6mA18 ARG 39 HG3 -0.09 0.03 -0.01 -0.04 1.67 1.55 1g6mA18 ARG 39 HD2 -0.02 -0.10 -0.30 -0.04 3.22 2.75 1g6mA18 ARG 39 HD3 -0.01 -0.09 -0.42 -0.04 3.22 2.66 1g6mA18 GLY 40 H -0.24 0.13 0.15 -0.55 8.43 7.92 1g6mA18 GLY 40 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.75 1g6mA18 GLY 40 HA3 -0.03 0.21 0.80 -0.51 4.01 4.48 1g6mA18 CYS 41 H 0.08 0.08 0.15 -0.55 8.50 8.27 1g6mA18 CYS 41 HA 0.07 0.21 0.76 -0.75 4.58 4.87 1g6mA18 CYS 41 HB2 0.05 -0.05 0.13 -0.04 2.97 3.06 1g6mA18 CYS 41 HB3 0.05 -0.01 0.01 -0.04 2.97 2.99 1g6mA18 GLY 42 H 0.08 0.70 0.32 -0.55 8.43 8.99 1g6mA18 GLY 42 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1g6mA18 GLY 42 HA3 0.05 0.13 0.72 -0.51 4.01 4.41 1g6mA18 CYS 43 H -0.02 0.11 -0.03 -0.55 8.50 8.01 1g6mA18 CYS 43 HA 0.05 0.06 0.37 -0.75 4.58 4.30 1g6mA18 CYS 43 HB2 0.07 0.14 -0.16 -0.04 2.97 2.98 1g6mA18 CYS 43 HB3 0.02 -0.05 0.02 -0.04 2.97 2.93 1g6mA18 PRO 44 HA -0.10 0.06 0.32 -0.51 4.44 4.20 1g6mA18 PRO 44 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.09 1g6mA18 PRO 44 HB3 -0.15 0.01 0.11 -0.04 2.02 1.96 1g6mA18 PRO 44 HG2 -0.45 0.08 -0.02 -0.04 2.03 1.60 1g6mA18 PRO 44 HG3 -0.38 0.05 0.03 -0.04 2.03 1.68 1g6mA18 PRO 44 HD2 -0.27 0.14 0.03 -0.04 3.68 3.54 1g6mA18 PRO 44 HD3 -0.53 0.13 0.00 -0.04 3.65 3.22 1g6mA18 SER 45 H -0.06 0.12 0.06 -0.55 8.46 8.03 1g6mA18 SER 45 HA -0.02 0.28 0.85 -0.75 4.49 4.84 1g6mA18 SER 45 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 1g6mA18 SER 45 HB3 -0.03 -0.01 0.21 -0.04 3.93 4.06 1g6mA18 VAL 46 H -0.03 0.22 -0.38 -0.55 8.24 7.50 1g6mA18 VAL 46 HA -0.01 0.17 0.92 -0.75 4.13 4.45 1g6mA18 VAL 46 HB -0.01 0.01 -0.10 -0.04 2.12 1.99 1g6mA18 VAL 46 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1g6mA18 VAL 46 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.78 1g6mA18 LYS 47 H 0.00 0.17 -0.03 -0.55 8.42 8.01 1g6mA18 LYS 47 HA 0.02 0.16 0.52 -0.75 4.32 4.26 1g6mA18 LYS 47 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1g6mA18 LYS 47 HB3 0.01 0.13 -0.11 -0.04 1.79 1.78 1g6mA18 LYS 47 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 1g6mA18 LYS 47 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1g6mA18 LYS 47 HD2 0.00 -0.02 0.09 -0.04 1.69 1.72 1g6mA18 LYS 47 HD3 0.00 0.01 -0.00 -0.04 1.68 1.66 1g6mA18 LYS 47 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1g6mA18 LYS 47 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1g6mA18 LYS 48 H 0.02 0.16 -0.03 -0.55 8.42 8.02 1g6mA18 LYS 48 HA 0.01 0.10 0.57 -0.75 4.32 4.24 1g6mA18 LYS 48 HB2 0.01 -0.09 -0.08 -0.04 1.87 1.66 1g6mA18 LYS 48 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1g6mA18 LYS 48 HG2 0.01 -0.00 0.18 -0.04 1.46 1.61 1g6mA18 LYS 48 HG3 0.01 0.15 -0.03 -0.04 1.46 1.54 1g6mA18 LYS 48 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1g6mA18 LYS 48 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1g6mA18 LYS 48 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1g6mA18 LYS 48 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1g6mA18 GLY 49 H 0.01 0.21 0.03 -0.55 8.43 8.14 1g6mA18 GLY 49 HA2 0.02 0.02 0.36 -0.51 4.01 3.91 1g6mA18 GLY 49 HA3 0.04 0.18 0.72 -0.51 4.01 4.43 1g6mA18 ILE 50 H 0.04 0.03 -0.62 -0.55 8.25 7.14 1g6mA18 ILE 50 HA 0.05 0.16 0.65 -0.75 4.18 4.28 1g6mA18 ILE 50 HB 0.05 -0.04 -0.02 -0.04 1.89 1.84 1g6mA18 ILE 50 HG12 0.15 -0.01 -0.06 -0.04 1.49 1.53 1g6mA18 ILE 50 HG13 0.07 0.00 -0.04 -0.04 1.21 1.19 1g6mA18 ILE 50 HG23 0.12 -0.00 -0.18 -0.04 0.93 0.83 1g6mA18 ILE 50 HD13 0.08 0.00 -0.11 -0.04 0.88 0.81 1g6mA18 GLY 51 H -0.08 0.36 0.31 -0.55 8.43 8.48 1g6mA18 GLY 51 HA2 -0.06 0.09 0.58 -0.51 4.01 4.12 1g6mA18 GLY 51 HA3 -0.15 -0.04 0.36 -0.51 4.01 3.67 1g6mA18 ILE 52 H -0.04 0.02 0.13 -0.55 8.25 7.80 1g6mA18 ILE 52 HA -0.01 -0.04 0.37 -0.75 4.18 3.75 1g6mA18 ILE 52 HB -0.04 -0.13 -0.15 -0.04 1.89 1.53 1g6mA18 ILE 52 HG12 -0.00 0.20 0.08 -0.04 1.49 1.72 1g6mA18 ILE 52 HG13 -0.01 -0.10 0.17 -0.04 1.21 1.24 1g6mA18 ILE 52 HG23 0.01 0.04 -0.30 -0.04 0.93 0.63 1g6mA18 ILE 52 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.79 1g6mA18 ASN 53 H 0.01 0.05 0.21 -0.55 8.53 8.25 1g6mA18 ASN 53 HA 0.05 0.23 0.77 -0.75 4.76 5.06 1g6mA18 ASN 53 HB2 0.03 -0.15 0.22 -0.04 2.88 2.94 1g6mA18 ASN 53 HB3 0.02 0.03 -0.14 -0.04 2.79 2.67 1g6mA18 ASN 53 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1g6mA18 ASN 53 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1g6mA18 CYS 54 H 0.05 0.10 0.18 -0.55 8.50 8.29 1g6mA18 CYS 54 HA 0.07 0.09 0.92 -0.75 4.58 4.90 1g6mA18 CYS 54 HB2 0.05 -0.02 -0.01 -0.04 2.97 2.96 1g6mA18 CYS 54 HB3 0.10 0.11 -0.03 -0.04 2.97 3.10 1g6mA18 CYS 55 H 0.04 0.52 0.29 -0.55 8.50 8.80 1g6mA18 CYS 55 HA 0.02 0.15 0.68 -0.75 4.58 4.67 1g6mA18 CYS 55 HB2 0.02 -0.15 0.13 -0.04 2.97 2.92 1g6mA18 CYS 55 HB3 0.01 0.14 -0.04 -0.04 2.97 3.05 1g6mA18 THR 56 H 0.02 0.20 0.07 -0.55 8.28 8.01 1g6mA18 THR 56 HA 0.02 0.19 0.83 -0.75 4.39 4.67 1g6mA18 THR 56 HB 0.02 0.03 -0.10 -0.04 4.32 4.22 1g6mA18 THR 56 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1g6mA18 THR 57 H 0.01 0.21 0.03 -0.55 8.28 7.98 1g6mA18 THR 57 HA 0.01 0.16 0.70 -0.75 4.39 4.51 1g6mA18 THR 57 HB 0.01 0.12 -0.05 -0.04 4.32 4.36 1g6mA18 THR 57 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 1g6mA18 ASP 58 H 0.01 0.16 0.14 -0.55 8.40 8.16 1g6mA18 ASP 58 HA 0.00 0.01 0.47 -0.75 4.63 4.35 1g6mA18 ASP 58 HB2 -0.00 0.09 0.05 -0.04 2.71 2.80 1g6mA18 ASP 58 HB3 -0.00 0.02 0.15 -0.04 2.70 2.83 1g6mA18 ARG 59 H -0.00 0.31 0.30 -0.55 8.46 8.52 1g6mA18 ARG 59 HA 0.07 -0.07 0.42 -0.75 4.34 4.00 1g6mA18 ARG 59 HB2 0.05 0.20 -0.13 -0.04 1.90 1.99 1g6mA18 ARG 59 HB3 0.19 -0.05 0.19 -0.04 1.80 2.09 1g6mA18 ARG 59 HG2 -0.16 0.03 0.04 -0.04 1.67 1.54 1g6mA18 ARG 59 HG3 -0.03 -0.01 -0.10 -0.04 1.67 1.50 1g6mA18 ARG 59 HD2 0.16 -0.03 -0.00 -0.04 3.22 3.31 1g6mA18 ARG 59 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.08 1g6mA18 CYS 60 H 0.03 0.40 -0.29 -0.55 8.50 8.10 1g6mA18 CYS 60 HA 0.03 0.11 0.32 -0.75 4.58 4.29 1g6mA18 CYS 60 HB2 0.02 -0.02 0.08 -0.04 2.97 3.01 1g6mA18 CYS 60 HB3 0.02 -0.02 0.02 -0.04 2.97 2.95 1g6mA18 ASN 61 H 0.07 -0.04 -0.53 -0.55 8.53 7.48 1g6mA18 ASN 61 HA -0.00 0.26 0.81 -0.75 4.76 5.07 1g6mA18 ASN 61 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 1g6mA18 ASN 61 HB3 -0.01 0.06 -0.08 -0.04 2.79 2.71 1g6mA18 ASN 61 HD21 -0.06 0.01 0.05 -0.04 7.03 6.98 1g6mA18 ASN 61 HD22 0.01 0.21 0.11 -0.04 7.74 8.03 1g6mA18 ASN 62 H 0.00 0.31 -0.50 -0.55 8.53 7.80 1g6mA18 ASN 62 HA -0.62 0.03 0.23 -0.75 4.76 3.65 1g6mA18 ASN 62 HB2 -0.17 -0.03 0.06 -0.04 2.88 2.70 1g6mA18 ASN 62 HB3 -0.02 0.11 0.08 -0.04 2.79 2.92 1g6mA18 ASN 62 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 1g6mA18 ASN 62 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68