============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 16 0.840 -11.820 -7.847 9.334 -99.200 -91.000 TYR 23 0.840 1.174 -5.456 -4.504 -99.200 -91.000 TRP 25 1.040 4.768 -3.342 -8.759 -99.200 -91.000 TRP6 25 1.020 6.979 -2.934 -9.438 -99.200 -91.000 PHE 31 1.000 12.415 11.123 -7.305 -99.200 -91.000 TYR 35 0.840 1.145 4.660 -9.378 -99.200 -91.000 HIS 42 0.900 -12.254 9.128 -2.266 -99.200 -91.000 HIS 52 0.900 8.729 3.621 9.199 -99.200 -91.000 PHE 53 1.000 6.702 6.253 2.647 -99.200 -91.000 PHE 58 1.000 4.835 0.206 0.385 -99.200 -91.000 TYR 70 0.840 -10.108 -2.557 2.119 -99.200 -91.000 TRP 108 1.040 13.157 -0.473 -8.218 -99.200 -91.000 TRP6 108 1.020 12.172 -0.637 -6.093 -99.200 -91.000 TYR 110 0.840 10.733 -9.926 -11.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5mA5 GLY 1 HA2 -0.00 -0.09 0.13 -0.51 4.01 3.54 1x5mA5 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.58 1x5mA5 SER 2 H -0.00 0.02 0.05 -0.55 8.46 7.98 1x5mA5 SER 2 HA -0.00 -0.07 0.41 -0.75 4.49 4.08 1x5mA5 SER 2 HB2 -0.00 0.17 -0.24 -0.04 3.95 3.83 1x5mA5 SER 2 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1x5mA5 SER 3 H -0.00 0.16 0.14 -0.55 8.46 8.22 1x5mA5 SER 3 HA -0.00 0.25 0.87 -0.75 4.49 4.85 1x5mA5 SER 3 HB2 -0.00 0.09 -0.25 -0.04 3.95 3.76 1x5mA5 SER 3 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.81 1x5mA5 GLY 4 H -0.00 0.36 0.22 -0.55 8.43 8.47 1x5mA5 GLY 4 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1x5mA5 GLY 4 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 1x5mA5 SER 5 H -0.00 0.18 0.03 -0.55 8.46 8.12 1x5mA5 SER 5 HA -0.00 0.22 0.96 -0.75 4.49 4.91 1x5mA5 SER 5 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 1x5mA5 SER 5 HB3 -0.00 0.00 0.21 -0.04 3.93 4.10 1x5mA5 SER 6 H -0.00 0.36 0.03 -0.55 8.46 8.31 1x5mA5 SER 6 HA -0.00 0.06 0.34 -0.75 4.49 4.13 1x5mA5 SER 6 HB2 -0.00 -0.09 -0.38 -0.04 3.95 3.44 1x5mA5 SER 6 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 1x5mA5 GLY 7 H -0.00 0.11 -0.02 -0.55 8.43 7.97 1x5mA5 GLY 7 HA2 -0.00 0.02 0.34 -0.51 4.01 3.85 1x5mA5 GLY 7 HA3 -0.00 0.16 0.62 -0.51 4.01 4.28 1x5mA5 VAL 8 H -0.00 0.23 0.16 -0.55 8.24 8.07 1x5mA5 VAL 8 HA -0.00 0.21 0.97 -0.75 4.13 4.56 1x5mA5 VAL 8 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1x5mA5 VAL 8 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 1x5mA5 VAL 8 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.80 1x5mA5 VAL 9 H -0.00 0.24 0.17 -0.55 8.24 8.10 1x5mA5 VAL 9 HA -0.00 0.18 0.96 -0.75 4.13 4.51 1x5mA5 VAL 9 HB -0.00 0.01 -0.13 -0.04 2.12 1.96 1x5mA5 VAL 9 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1x5mA5 VAL 9 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1x5mA5 ALA 10 H -0.00 0.22 0.10 -0.55 8.40 8.17 1x5mA5 ALA 10 HA -0.00 0.26 0.91 -0.75 4.34 4.75 1x5mA5 ALA 10 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1x5mA5 PRO 11 HA -0.00 0.06 0.56 -0.51 4.44 4.55 1x5mA5 PRO 11 HB2 -0.00 0.06 0.13 -0.04 2.28 2.42 1x5mA5 PRO 11 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1x5mA5 PRO 11 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1x5mA5 PRO 11 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1x5mA5 PRO 11 HD2 -0.00 0.10 0.14 -0.04 3.68 3.87 1x5mA5 PRO 11 HD3 -0.00 0.19 0.06 -0.04 3.65 3.86 1x5mA5 ILE 12 H -0.00 0.24 0.27 -0.55 8.25 8.20 1x5mA5 ILE 12 HA -0.00 0.05 0.37 -0.75 4.18 3.85 1x5mA5 ILE 12 HB -0.00 0.03 0.01 -0.04 1.89 1.89 1x5mA5 ILE 12 HG12 -0.00 0.02 0.06 -0.04 1.49 1.53 1x5mA5 ILE 12 HG13 -0.01 -0.07 0.12 -0.04 1.21 1.22 1x5mA5 ILE 12 HG23 -0.00 0.02 0.01 -0.04 0.93 0.91 1x5mA5 ILE 12 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 1x5mA5 THR 13 H -0.00 0.19 0.15 -0.55 8.28 8.07 1x5mA5 THR 13 HA -0.01 0.11 0.94 -0.75 4.39 4.68 1x5mA5 THR 13 HB -0.00 0.01 0.05 -0.04 4.32 4.34 1x5mA5 THR 13 HG23 -0.00 0.05 -0.18 -0.04 1.22 1.04 1x5mA5 THR 14 H -0.02 0.09 0.11 -0.55 8.28 7.92 1x5mA5 THR 14 HA -0.03 0.01 0.34 -0.75 4.39 3.95 1x5mA5 THR 14 HB -0.04 0.01 0.12 -0.04 4.32 4.37 1x5mA5 THR 14 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.20 1x5mA5 GLY 15 H -0.04 0.08 0.13 -0.55 8.43 8.05 1x5mA5 GLY 15 HA2 0.08 -0.05 0.38 -0.51 4.01 3.92 1x5mA5 GLY 15 HA3 0.05 0.21 0.68 -0.51 4.01 4.44 1x5mA5 TYR 16 H 0.32 0.29 0.23 -0.55 8.29 8.59 1x5mA5 TYR 16 HA -0.02 0.10 0.41 -0.75 4.56 4.30 1x5mA5 TYR 16 HB2 -0.02 0.02 0.15 -0.04 3.06 3.17 1x5mA5 TYR 16 HB3 -0.02 0.11 -0.43 -0.04 2.98 2.61 1x5mA5 TYR 16 HD2 -0.03 -0.03 -0.01 -0.04 7.15 7.04 1x5mA5 TYR 16 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 1x5mA5 THR 17 H -0.16 0.27 0.17 -0.55 8.28 8.01 1x5mA5 THR 17 HA -0.45 0.09 0.77 -0.75 4.39 4.06 1x5mA5 THR 17 HB -0.11 0.04 -0.15 -0.04 4.32 4.06 1x5mA5 THR 17 HG23 -0.07 -0.04 -0.29 -0.04 1.22 0.77 1x5mA5 VAL 18 H -0.46 0.91 0.24 -0.55 8.24 8.37 1x5mA5 VAL 18 HA -0.33 0.07 0.63 -0.75 4.13 3.75 1x5mA5 VAL 18 HB -0.94 0.06 0.29 -0.04 2.12 1.49 1x5mA5 VAL 18 HG13 -0.25 -0.02 -0.04 -0.04 0.97 0.62 1x5mA5 VAL 18 HG23 -0.59 -0.05 0.06 -0.04 0.95 0.33 1x5mA5 LYS 19 H -0.09 0.16 0.23 -0.55 8.42 8.16 1x5mA5 LYS 19 HA -0.01 0.27 1.02 -0.75 4.32 4.84 1x5mA5 LYS 19 HB2 -0.00 0.05 0.05 -0.04 1.87 1.92 1x5mA5 LYS 19 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1x5mA5 LYS 19 HG2 0.00 -0.07 0.23 -0.04 1.46 1.58 1x5mA5 LYS 19 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1x5mA5 LYS 19 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 1x5mA5 LYS 19 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 1x5mA5 LYS 19 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 1x5mA5 LYS 19 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1x5mA5 ILE 20 H 0.06 0.63 0.28 -0.55 8.25 8.67 1x5mA5 ILE 20 HA 0.16 0.04 0.64 -0.75 4.18 4.26 1x5mA5 ILE 20 HB 0.10 0.00 0.15 -0.04 1.89 2.11 1x5mA5 ILE 20 HG12 0.26 -0.03 -0.16 -0.04 1.49 1.52 1x5mA5 ILE 20 HG13 0.14 0.18 -0.11 -0.04 1.21 1.38 1x5mA5 ILE 20 HG23 0.20 0.00 -0.20 -0.04 0.93 0.89 1x5mA5 ILE 20 HD13 0.11 -0.01 -0.28 -0.04 0.88 0.65 1x5mA5 SER 21 H 0.12 0.21 0.21 -0.55 8.46 8.46 1x5mA5 SER 21 HA 0.17 0.12 0.55 -0.75 4.49 4.58 1x5mA5 SER 21 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 1x5mA5 SER 21 HB3 0.08 -0.05 0.21 -0.04 3.93 4.12 1x5mA5 ASN 22 H 0.10 0.06 0.12 -0.55 8.53 8.27 1x5mA5 ASN 22 HA -0.07 0.14 0.65 -0.75 4.76 4.72 1x5mA5 ASN 22 HB2 0.05 -0.04 0.18 -0.04 2.88 3.04 1x5mA5 ASN 22 HB3 0.06 -0.00 0.04 -0.04 2.79 2.84 1x5mA5 ASN 22 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 1x5mA5 ASN 22 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1x5mA5 TYR 23 H -0.36 0.29 0.17 -0.55 8.29 7.83 1x5mA5 TYR 23 HA 0.13 0.02 0.73 -0.75 4.56 4.69 1x5mA5 TYR 23 HB2 0.19 0.02 -0.14 -0.04 3.06 3.08 1x5mA5 TYR 23 HB3 0.13 0.05 -0.36 -0.04 2.98 2.76 1x5mA5 TYR 23 HD2 0.21 0.07 -0.37 -0.04 7.15 7.01 1x5mA5 TYR 23 HE2 0.02 -0.04 0.03 -0.04 6.85 6.83 1x5mA5 GLY 24 H 0.25 0.24 0.26 -0.55 8.43 8.63 1x5mA5 GLY 24 HA2 0.17 0.05 0.66 -0.51 4.01 4.39 1x5mA5 GLY 24 HA3 0.16 0.06 0.40 -0.51 4.01 4.13 1x5mA5 TRP 25 H 0.08 0.30 0.30 -0.55 7.97 8.10 1x5mA5 TRP 25 HA 0.33 0.02 0.94 -0.75 4.62 5.16 1x5mA5 TRP 25 HB2 0.20 0.05 0.06 -0.04 3.23 3.50 1x5mA5 TRP 25 HB3 0.35 0.04 -0.23 -0.04 3.23 3.35 1x5mA5 TRP 25 HD1 0.23 0.16 0.06 -0.04 7.22 7.64 1x5mA5 TRP 25 HE1 0.16 0.01 0.06 -0.04 10.20 10.40 1x5mA5 TRP 25 HE3 0.10 0.11 -0.28 -0.04 7.59 7.48 1x5mA5 TRP 25 HZ2 0.17 0.03 -0.02 -0.04 7.44 7.58 1x5mA5 TRP 25 HZ3 0.22 -0.01 -0.18 -0.04 7.13 7.12 1x5mA5 TRP 25 HH2 0.27 0.24 -0.31 -0.04 7.19 7.35 1x5mA5 ASP 26 H 0.45 0.75 0.42 -0.55 8.40 9.47 1x5mA5 ASP 26 HA -0.37 0.15 0.88 -0.75 4.63 4.53 1x5mA5 ASP 26 HB2 0.15 -0.00 -0.04 -0.04 2.71 2.77 1x5mA5 ASP 26 HB3 -0.12 0.02 0.07 -0.04 2.70 2.64 1x5mA5 GLN 27 H -0.12 0.22 0.23 -0.55 8.47 8.25 1x5mA5 GLN 27 HA -0.06 0.19 1.17 -0.75 4.36 4.91 1x5mA5 GLN 27 HB2 -0.25 0.08 0.05 -0.04 2.15 1.99 1x5mA5 GLN 27 HB3 0.12 0.01 -0.06 -0.04 2.02 2.04 1x5mA5 GLN 27 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 1x5mA5 GLN 27 HG3 0.23 -0.16 0.01 -0.04 2.39 2.43 1x5mA5 GLN 27 HE21 0.18 -0.24 0.05 -0.04 6.97 6.92 1x5mA5 GLN 27 HE22 -0.06 0.05 0.04 -0.04 7.69 7.69 1x5mA5 SER 28 H -0.10 0.56 0.35 -0.55 8.46 8.73 1x5mA5 SER 28 HA -0.04 0.16 0.87 -0.75 4.49 4.74 1x5mA5 SER 28 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.86 1x5mA5 SER 28 HB3 -0.03 -0.02 -0.13 -0.04 3.93 3.71 1x5mA5 ASP 29 H -0.04 0.19 0.10 -0.55 8.40 8.10 1x5mA5 ASP 29 HA -0.06 0.03 0.46 -0.75 4.63 4.31 1x5mA5 ASP 29 HB2 -0.05 0.06 0.28 -0.04 2.71 2.95 1x5mA5 ASP 29 HB3 -0.05 -0.06 0.19 -0.04 2.70 2.74 1x5mA5 LYS 30 H -0.19 0.51 0.40 -0.55 8.42 8.58 1x5mA5 LYS 30 HA -0.52 -0.04 0.42 -0.75 4.32 3.43 1x5mA5 LYS 30 HB2 -0.20 -0.01 -0.56 -0.04 1.87 1.06 1x5mA5 LYS 30 HB3 -0.54 -0.00 -0.07 -0.04 1.79 1.14 1x5mA5 LYS 30 HG2 -0.49 -0.04 0.09 -0.04 1.46 0.98 1x5mA5 LYS 30 HG3 -0.26 0.02 0.26 -0.04 1.46 1.45 1x5mA5 LYS 30 HD2 -0.08 0.04 0.06 -0.04 1.69 1.67 1x5mA5 LYS 30 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1x5mA5 LYS 30 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x5mA5 LYS 30 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 1x5mA5 PHE 31 H -0.14 0.32 0.18 -0.55 8.34 8.15 1x5mA5 PHE 31 HA -0.11 0.09 0.69 -0.75 4.62 4.52 1x5mA5 PHE 31 HB2 -0.10 -0.03 -0.13 -0.04 3.15 2.85 1x5mA5 PHE 31 HB3 -0.13 0.08 0.03 -0.04 3.06 3.00 1x5mA5 PHE 31 HD2 -0.06 -0.16 0.03 -0.04 7.28 7.05 1x5mA5 PHE 31 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 1x5mA5 PHE 31 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1x5mA5 VAL 32 H -0.07 0.73 0.31 -0.55 8.24 8.66 1x5mA5 VAL 32 HA -0.19 0.10 1.17 -0.75 4.13 4.45 1x5mA5 VAL 32 HB -0.45 0.16 0.14 -0.04 2.12 1.93 1x5mA5 VAL 32 HG13 -0.43 0.01 -0.07 -0.04 0.97 0.43 1x5mA5 VAL 32 HG23 -1.32 -0.03 -0.09 -0.04 0.95 -0.54 1x5mA5 LYS 33 H -0.03 0.61 0.40 -0.55 8.42 8.85 1x5mA5 LYS 33 HA -0.23 0.39 0.91 -0.75 4.32 4.63 1x5mA5 LYS 33 HB2 -0.16 0.01 -0.16 -0.04 1.87 1.51 1x5mA5 LYS 33 HB3 -0.06 -0.01 -0.08 -0.04 1.79 1.60 1x5mA5 LYS 33 HG2 -1.30 -0.01 -0.33 -0.04 1.46 -0.22 1x5mA5 LYS 33 HG3 -0.51 -0.11 -0.06 -0.04 1.46 0.74 1x5mA5 LYS 33 HD2 -0.28 -0.00 -0.15 -0.04 1.69 1.22 1x5mA5 LYS 33 HD3 -0.21 -0.04 -0.15 -0.04 1.68 1.24 1x5mA5 LYS 33 HE2 -0.07 0.00 -0.16 -0.04 2.99 2.73 1x5mA5 LYS 33 HE3 0.06 -0.00 -0.16 -0.04 2.99 2.85 1x5mA5 ILE 34 H -0.33 0.23 0.27 -0.55 8.25 7.87 1x5mA5 ILE 34 HA 0.20 0.06 1.14 -0.75 4.18 4.82 1x5mA5 ILE 34 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 1x5mA5 ILE 34 HG12 0.27 0.00 -0.09 -0.04 1.49 1.63 1x5mA5 ILE 34 HG13 0.29 0.02 -0.24 -0.04 1.21 1.23 1x5mA5 ILE 34 HG23 0.29 0.02 -0.15 -0.04 0.93 1.05 1x5mA5 ILE 34 HD13 -0.13 0.05 -0.12 -0.04 0.88 0.65 1x5mA5 TYR 35 H 0.46 0.90 0.24 -0.55 8.29 9.34 1x5mA5 TYR 35 HA 0.05 0.26 0.94 -0.75 4.56 5.06 1x5mA5 TYR 35 HB2 0.05 -0.06 0.05 -0.04 3.06 3.06 1x5mA5 TYR 35 HB3 0.03 0.01 -0.07 -0.04 2.98 2.91 1x5mA5 TYR 35 HD2 0.05 0.01 -0.20 -0.04 7.15 6.97 1x5mA5 TYR 35 HE2 0.00 0.06 -0.12 -0.04 6.85 6.74 1x5mA5 ILE 36 H 0.11 0.49 0.23 -0.55 8.25 8.54 1x5mA5 ILE 36 HA 0.19 0.05 1.02 -0.75 4.18 4.69 1x5mA5 ILE 36 HB 0.10 0.01 0.02 -0.04 1.89 1.98 1x5mA5 ILE 36 HG12 0.24 0.05 -0.10 -0.04 1.49 1.64 1x5mA5 ILE 36 HG13 0.29 0.01 -0.29 -0.04 1.21 1.18 1x5mA5 ILE 36 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 1x5mA5 ILE 36 HD13 0.13 0.03 -0.19 -0.04 0.88 0.81 1x5mA5 THR 37 H 0.10 0.20 0.17 -0.55 8.28 8.20 1x5mA5 THR 37 HA 0.03 0.27 0.95 -0.75 4.39 4.89 1x5mA5 THR 37 HB 0.05 -0.01 0.21 -0.04 4.32 4.53 1x5mA5 THR 37 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1x5mA5 LEU 38 H -0.01 0.42 -0.14 -0.55 8.37 8.09 1x5mA5 LEU 38 HA -0.19 0.16 0.80 -0.75 4.35 4.37 1x5mA5 LEU 38 HB2 -0.08 -0.01 -0.36 -0.04 1.64 1.15 1x5mA5 LEU 38 HB3 -0.10 -0.08 -0.08 -0.04 1.64 1.34 1x5mA5 LEU 38 HG -0.30 0.02 -0.16 -0.04 1.64 1.15 1x5mA5 LEU 38 HD13 -0.88 -0.00 -0.14 -0.04 0.93 -0.14 1x5mA5 LEU 38 HD23 -0.27 0.02 -0.14 -0.04 0.89 0.45 1x5mA5 THR 39 H -0.08 0.23 0.05 -0.55 8.28 7.93 1x5mA5 THR 39 HA 0.07 -0.05 0.66 -0.75 4.39 4.32 1x5mA5 THR 39 HB -0.00 0.04 0.17 -0.04 4.32 4.49 1x5mA5 THR 39 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1x5mA5 GLY 40 H 0.22 0.08 0.27 -0.55 8.43 8.45 1x5mA5 GLY 40 HA2 -0.15 0.07 0.38 -0.51 4.01 3.80 1x5mA5 GLY 40 HA3 -0.04 0.26 0.73 -0.51 4.01 4.45 1x5mA5 VAL 41 H -0.00 0.35 -0.38 -0.55 8.24 7.66 1x5mA5 VAL 41 HA -0.02 0.15 0.33 -0.75 4.13 3.83 1x5mA5 VAL 41 HB -0.06 -0.05 -0.08 -0.04 2.12 1.89 1x5mA5 VAL 41 HG13 0.04 -0.07 -0.20 -0.04 0.97 0.70 1x5mA5 VAL 41 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1x5mA5 HIS 42 H 0.12 -0.19 -0.49 -0.55 8.41 7.30 1x5mA5 HIS 42 HA -0.01 0.27 0.65 -0.75 4.63 4.79 1x5mA5 HIS 42 HB2 -0.00 0.06 -0.01 -0.04 3.26 3.27 1x5mA5 HIS 42 HB3 -0.01 0.20 0.10 -0.04 3.20 3.45 1x5mA5 HIS 42 HD2 -0.00 0.08 -0.07 -0.04 6.97 6.93 1x5mA5 HIS 42 HE1 -0.01 0.03 0.05 -0.04 7.75 7.78 1x5mA5 GLN 43 H -0.25 0.56 -0.22 -0.55 8.47 8.02 1x5mA5 GLN 43 HA -0.19 0.18 0.92 -0.75 4.36 4.52 1x5mA5 GLN 43 HB2 -0.21 0.06 0.15 -0.04 2.15 2.11 1x5mA5 GLN 43 HB3 -0.15 -0.01 0.07 -0.04 2.02 1.90 1x5mA5 GLN 43 HG2 -0.55 0.09 -0.15 -0.04 2.40 1.75 1x5mA5 GLN 43 HG3 -0.88 -0.21 -0.03 -0.04 2.39 1.23 1x5mA5 GLN 43 HE21 -0.12 -0.10 0.00 -0.04 6.97 6.71 1x5mA5 GLN 43 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1x5mA5 VAL 44 H -0.08 0.20 0.08 -0.55 8.24 7.89 1x5mA5 VAL 44 HA -0.03 0.05 0.55 -0.75 4.13 3.95 1x5mA5 VAL 44 HB -0.01 0.03 0.19 -0.04 2.12 2.29 1x5mA5 VAL 44 HG13 -0.02 0.00 0.13 -0.04 0.97 1.04 1x5mA5 VAL 44 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1x5mA5 PRO 45 HA -0.01 0.20 0.53 -0.51 4.44 4.65 1x5mA5 PRO 45 HB2 -0.00 -0.20 0.13 -0.04 2.28 2.17 1x5mA5 PRO 45 HB3 -0.01 0.11 0.15 -0.04 2.02 2.23 1x5mA5 PRO 45 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.01 1x5mA5 PRO 45 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 1x5mA5 PRO 45 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 1x5mA5 PRO 45 HD3 -0.01 0.20 0.27 -0.04 3.65 4.07 1x5mA5 THR 46 H -0.00 0.18 0.18 -0.55 8.28 8.09 1x5mA5 THR 46 HA -0.00 0.20 0.55 -0.75 4.39 4.39 1x5mA5 THR 46 HB 0.00 0.02 0.15 -0.04 4.32 4.45 1x5mA5 THR 46 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 1x5mA5 GLU 47 H -0.00 -0.03 -0.44 -0.55 8.60 7.58 1x5mA5 GLU 47 HA -0.00 0.22 0.59 -0.75 4.29 4.34 1x5mA5 GLU 47 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1x5mA5 GLU 47 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.95 1x5mA5 GLU 47 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.20 1x5mA5 GLU 47 HG3 0.00 0.09 -0.35 -0.04 2.34 2.03 1x5mA5 ASN 48 H 0.00 0.21 -0.25 -0.55 8.53 7.94 1x5mA5 ASN 48 HA 0.01 0.09 0.54 -0.75 4.76 4.64 1x5mA5 ASN 48 HB2 0.00 0.15 0.09 -0.04 2.88 3.08 1x5mA5 ASN 48 HB3 0.01 0.16 0.12 -0.04 2.79 3.04 1x5mA5 ASN 48 HD21 0.01 0.28 0.12 -0.04 7.03 7.40 1x5mA5 ASN 48 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 1x5mA5 VAL 49 H -0.00 0.10 -0.53 -0.55 8.24 7.26 1x5mA5 VAL 49 HA 0.01 0.35 1.01 -0.75 4.13 4.74 1x5mA5 VAL 49 HB -0.00 -0.02 0.16 -0.04 2.12 2.22 1x5mA5 VAL 49 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1x5mA5 VAL 49 HG23 0.00 0.05 -0.09 -0.04 0.95 0.88 1x5mA5 GLN 50 H -0.00 0.30 -0.02 -0.55 8.47 8.20 1x5mA5 GLN 50 HA -0.02 0.24 1.01 -0.75 4.36 4.84 1x5mA5 GLN 50 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1x5mA5 GLN 50 HB3 -0.02 -0.05 -0.06 -0.04 2.02 1.85 1x5mA5 GLN 50 HG2 -0.02 0.09 -0.02 -0.04 2.40 2.41 1x5mA5 GLN 50 HG3 -0.01 0.13 -0.21 -0.04 2.39 2.26 1x5mA5 GLN 50 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.95 1x5mA5 GLN 50 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 1x5mA5 VAL 51 H -0.08 0.31 0.17 -0.55 8.24 8.09 1x5mA5 VAL 51 HA -0.07 0.22 1.11 -0.75 4.13 4.63 1x5mA5 VAL 51 HB -0.06 -0.07 0.09 -0.04 2.12 2.04 1x5mA5 VAL 51 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.80 1x5mA5 VAL 51 HG23 -0.54 0.03 -0.21 -0.04 0.95 0.18 1x5mA5 HIS 52 H -0.07 0.55 0.34 -0.55 8.41 8.68 1x5mA5 HIS 52 HA -0.28 0.20 1.02 -0.75 4.63 4.82 1x5mA5 HIS 52 HB2 -0.08 0.04 -0.08 -0.04 3.26 3.10 1x5mA5 HIS 52 HB3 -0.07 -0.08 0.07 -0.04 3.20 3.08 1x5mA5 HIS 52 HD2 -0.01 -0.10 -0.17 -0.04 6.97 6.65 1x5mA5 HIS 52 HE1 0.03 -0.05 0.04 -0.04 7.75 7.73 1x5mA5 PHE 53 H -0.38 0.20 0.17 -0.55 8.34 7.78 1x5mA5 PHE 53 HA -0.08 0.14 1.01 -0.75 4.62 4.94 1x5mA5 PHE 53 HB2 -0.13 -0.01 0.13 -0.04 3.15 3.10 1x5mA5 PHE 53 HB3 -0.08 0.10 0.10 -0.04 3.06 3.15 1x5mA5 PHE 53 HD2 -0.05 0.03 -0.09 -0.04 7.28 7.12 1x5mA5 PHE 53 HE2 -0.20 -0.08 -0.25 -0.04 7.38 6.81 1x5mA5 PHE 53 HZ -0.13 -0.05 -0.65 -0.04 7.32 6.44 1x5mA5 THR 54 H 0.11 0.55 0.28 -0.55 8.28 8.66 1x5mA5 THR 54 HA -0.03 0.17 0.86 -0.75 4.39 4.64 1x5mA5 THR 54 HB 0.04 -0.19 0.14 -0.04 4.32 4.28 1x5mA5 THR 54 HG23 -0.02 0.06 -0.35 -0.04 1.22 0.86 1x5mA5 GLU 55 H 0.05 0.09 0.18 -0.55 8.60 8.37 1x5mA5 GLU 55 HA 0.05 0.38 0.74 -0.75 4.29 4.70 1x5mA5 GLU 55 HB2 0.04 0.03 0.14 -0.04 2.09 2.25 1x5mA5 GLU 55 HB3 0.04 -0.02 0.18 -0.04 1.99 2.15 1x5mA5 GLU 55 HG2 0.03 -0.18 0.08 -0.04 2.34 2.23 1x5mA5 GLU 55 HG3 0.03 0.03 -0.25 -0.04 2.34 2.11 1x5mA5 ARG 56 H 0.05 0.02 -0.04 -0.55 8.46 7.94 1x5mA5 ARG 56 HA 0.09 0.32 0.84 -0.75 4.34 4.83 1x5mA5 ARG 56 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 1x5mA5 ARG 56 HB3 -0.01 -0.06 0.19 -0.04 1.80 1.89 1x5mA5 ARG 56 HG2 0.04 0.11 -0.64 -0.04 1.67 1.14 1x5mA5 ARG 56 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.50 1x5mA5 ARG 56 HD2 -0.05 0.21 -0.21 -0.04 3.22 3.13 1x5mA5 ARG 56 HD3 -0.00 -0.02 -0.19 -0.04 3.22 2.97 1x5mA5 SER 57 H 0.13 0.40 -0.07 -0.55 8.46 8.37 1x5mA5 SER 57 HA 0.07 0.09 0.24 -0.75 4.49 4.13 1x5mA5 SER 57 HB2 -0.02 0.16 0.26 -0.04 3.95 4.30 1x5mA5 SER 57 HB3 -0.01 -0.19 0.56 -0.04 3.93 4.26 1x5mA5 PHE 58 H -0.12 0.66 0.28 -0.55 8.34 8.61 1x5mA5 PHE 58 HA -0.01 0.17 0.72 -0.75 4.62 4.75 1x5mA5 PHE 58 HB2 0.27 0.07 0.05 -0.04 3.15 3.50 1x5mA5 PHE 58 HB3 0.13 -0.03 -0.45 -0.04 3.06 2.66 1x5mA5 PHE 58 HD2 -0.00 0.07 -0.45 -0.04 7.28 6.85 1x5mA5 PHE 58 HE2 -0.06 0.02 -0.20 -0.04 7.38 7.11 1x5mA5 PHE 58 HZ -0.10 0.00 -0.19 -0.04 7.32 7.00 1x5mA5 ASP 59 H 0.05 0.68 0.37 -0.55 8.40 8.96 1x5mA5 ASP 59 HA -0.20 0.06 1.15 -0.75 4.63 4.89 1x5mA5 ASP 59 HB2 -0.02 0.05 0.00 -0.04 2.71 2.70 1x5mA5 ASP 59 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.62 1x5mA5 LEU 60 H -0.02 0.76 0.45 -0.55 8.37 9.01 1x5mA5 LEU 60 HA 0.03 0.11 1.00 -0.75 4.35 4.73 1x5mA5 LEU 60 HB2 0.35 -0.04 -0.22 -0.04 1.64 1.68 1x5mA5 LEU 60 HB3 0.20 0.02 0.11 -0.04 1.64 1.93 1x5mA5 LEU 60 HG 0.03 0.00 -0.11 -0.04 1.64 1.53 1x5mA5 LEU 60 HD13 0.08 -0.02 -0.19 -0.04 0.93 0.76 1x5mA5 LEU 60 HD23 0.02 -0.05 -0.37 -0.04 0.89 0.45 1x5mA5 LEU 61 H 0.00 1.01 0.30 -0.55 8.37 9.13 1x5mA5 LEU 61 HA 0.01 0.04 1.04 -0.75 4.35 4.69 1x5mA5 LEU 61 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.55 1x5mA5 LEU 61 HB3 -0.01 0.14 0.20 -0.04 1.64 1.93 1x5mA5 LEU 61 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 1x5mA5 LEU 61 HD13 0.01 -0.10 -0.27 -0.04 0.93 0.53 1x5mA5 LEU 61 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1x5mA5 VAL 62 H 0.03 0.36 0.32 -0.55 8.24 8.40 1x5mA5 VAL 62 HA 0.03 0.31 0.90 -0.75 4.13 4.61 1x5mA5 VAL 62 HB 0.10 0.04 0.06 -0.04 2.12 2.28 1x5mA5 VAL 62 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.77 1x5mA5 VAL 62 HG23 0.03 0.03 -0.31 -0.04 0.95 0.66 1x5mA5 LYS 63 H 0.03 0.67 0.28 -0.55 8.42 8.84 1x5mA5 LYS 63 HA 0.04 0.05 0.99 -0.75 4.32 4.65 1x5mA5 LYS 63 HB2 0.02 0.10 0.12 -0.04 1.87 2.06 1x5mA5 LYS 63 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 1x5mA5 LYS 63 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1x5mA5 LYS 63 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1x5mA5 LYS 63 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1x5mA5 LYS 63 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.49 1x5mA5 LYS 63 HE2 0.01 0.07 -0.04 -0.04 2.99 2.99 1x5mA5 LYS 63 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1x5mA5 ASN 64 H 0.04 0.07 0.08 -0.55 8.53 8.17 1x5mA5 ASN 64 HA 0.05 -0.04 0.34 -0.75 4.76 4.36 1x5mA5 ASN 64 HB2 0.02 -0.07 -0.13 -0.04 2.88 2.67 1x5mA5 ASN 64 HB3 0.02 0.07 0.22 -0.04 2.79 3.05 1x5mA5 ASN 64 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1x5mA5 ASN 64 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1x5mA5 LEU 65 H 0.10 0.53 0.11 -0.55 8.37 8.56 1x5mA5 LEU 65 HA 0.03 0.23 0.82 -0.75 4.35 4.67 1x5mA5 LEU 65 HB2 0.13 0.03 -0.30 -0.04 1.64 1.46 1x5mA5 LEU 65 HB3 0.28 -0.03 -0.05 -0.04 1.64 1.80 1x5mA5 LEU 65 HG -0.23 -0.03 -0.06 -0.04 1.64 1.28 1x5mA5 LEU 65 HD13 -0.04 0.00 -0.31 -0.04 0.93 0.54 1x5mA5 LEU 65 HD23 -0.16 -0.00 -0.21 -0.04 0.89 0.47 1x5mA5 ASN 66 H 0.11 0.19 0.03 -0.55 8.53 8.32 1x5mA5 ASN 66 HA 0.05 0.12 0.53 -0.75 4.76 4.70 1x5mA5 ASN 66 HB2 0.04 0.16 0.20 -0.04 2.88 3.23 1x5mA5 ASN 66 HB3 0.14 -0.01 0.23 -0.04 2.79 3.11 1x5mA5 ASN 66 HD21 0.02 0.06 -0.10 -0.04 7.03 6.97 1x5mA5 ASN 66 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1x5mA5 GLY 67 H 0.06 0.58 0.14 -0.55 8.43 8.66 1x5mA5 GLY 67 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 1x5mA5 GLY 67 HA3 0.06 0.07 0.40 -0.51 4.01 4.03 1x5mA5 LYS 68 H 0.13 0.07 -0.63 -0.55 8.42 7.43 1x5mA5 LYS 68 HA 0.10 0.12 0.38 -0.75 4.32 4.16 1x5mA5 LYS 68 HB2 -0.15 -0.03 0.07 -0.04 1.87 1.71 1x5mA5 LYS 68 HB3 0.08 0.12 0.12 -0.04 1.79 2.07 1x5mA5 LYS 68 HG2 0.10 0.15 -0.44 -0.04 1.46 1.22 1x5mA5 LYS 68 HG3 0.21 -0.13 -0.52 -0.04 1.46 0.98 1x5mA5 LYS 68 HD2 0.20 0.02 -0.06 -0.04 1.69 1.80 1x5mA5 LYS 68 HD3 -0.30 -0.05 -0.15 -0.04 1.68 1.13 1x5mA5 LYS 68 HE2 -0.20 -0.03 -0.02 -0.04 2.99 2.70 1x5mA5 LYS 68 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1x5mA5 SER 69 H -0.18 0.25 0.20 -0.55 8.46 8.18 1x5mA5 SER 69 HA 0.15 0.18 0.92 -0.75 4.49 4.98 1x5mA5 SER 69 HB2 -0.13 0.11 0.29 -0.04 3.95 4.18 1x5mA5 SER 69 HB3 -0.01 0.27 0.29 -0.04 3.93 4.44 1x5mA5 TYR 70 H 0.22 0.70 0.29 -0.55 8.29 8.95 1x5mA5 TYR 70 HA -0.08 0.09 1.01 -0.75 4.56 4.83 1x5mA5 TYR 70 HB2 -0.01 0.01 -0.02 -0.04 3.06 3.00 1x5mA5 TYR 70 HB3 -0.00 0.04 -0.11 -0.04 2.98 2.87 1x5mA5 TYR 70 HD2 -0.00 -0.02 -0.30 -0.04 7.15 6.79 1x5mA5 TYR 70 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.63 1x5mA5 SER 71 H 0.03 0.70 0.32 -0.55 8.46 8.96 1x5mA5 SER 71 HA 0.03 0.14 1.10 -0.75 4.49 5.00 1x5mA5 SER 71 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.88 1x5mA5 SER 71 HB3 -0.03 -0.04 -0.09 -0.04 3.93 3.74 1x5mA5 MET 72 H 0.01 0.86 0.35 -0.55 8.47 9.14 1x5mA5 MET 72 HA -0.04 0.08 0.85 -0.75 4.52 4.65 1x5mA5 MET 72 HB2 0.04 -0.00 -0.08 -0.04 2.15 2.07 1x5mA5 MET 72 HB3 0.06 0.04 0.01 -0.04 2.03 2.10 1x5mA5 MET 72 HG2 0.05 -0.04 -0.27 -0.04 2.63 2.32 1x5mA5 MET 72 HG3 -0.18 0.05 -0.14 -0.04 2.56 2.25 1x5mA5 MET 72 HE3 -0.48 0.02 -0.15 -0.04 2.10 1.46 1x5mA5 ILE 73 H -0.16 0.29 0.20 -0.55 8.25 8.03 1x5mA5 ILE 73 HA -0.39 0.19 1.09 -0.75 4.18 4.31 1x5mA5 ILE 73 HB -0.12 0.01 0.01 -0.04 1.89 1.74 1x5mA5 ILE 73 HG12 -0.09 -0.15 0.10 -0.04 1.49 1.31 1x5mA5 ILE 73 HG13 -0.07 -0.03 -0.43 -0.04 1.21 0.64 1x5mA5 ILE 73 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.53 1x5mA5 ILE 73 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.72 1x5mA5 VAL 74 H -0.68 0.70 0.26 -0.55 8.24 7.98 1x5mA5 VAL 74 HA -0.28 0.16 0.96 -0.75 4.13 4.21 1x5mA5 VAL 74 HB -0.29 0.02 -0.04 -0.04 2.12 1.77 1x5mA5 VAL 74 HG13 -1.17 0.07 -0.27 -0.04 0.97 -0.44 1x5mA5 VAL 74 HG23 -0.19 -0.03 -0.08 -0.04 0.95 0.60 1x5mA5 ASN 75 H -0.13 0.25 0.12 -0.55 8.53 8.23 1x5mA5 ASN 75 HA -0.07 0.14 1.07 -0.75 4.76 5.14 1x5mA5 ASN 75 HB2 -0.07 0.01 0.10 -0.04 2.88 2.88 1x5mA5 ASN 75 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.71 1x5mA5 ASN 75 HD21 -0.07 0.02 -0.10 -0.04 7.03 6.84 1x5mA5 ASN 75 HD22 -0.06 0.02 -0.13 -0.04 7.74 7.53 1x5mA5 ASN 76 H -0.03 0.35 0.24 -0.55 8.53 8.55 1x5mA5 ASN 76 HA -0.04 0.10 0.44 -0.75 4.76 4.50 1x5mA5 ASN 76 HB2 -0.06 -0.06 0.58 -0.04 2.88 3.29 1x5mA5 ASN 76 HB3 -0.06 -0.01 0.11 -0.04 2.79 2.79 1x5mA5 ASN 76 HD21 -0.05 -0.07 0.08 -0.04 7.03 6.95 1x5mA5 ASN 76 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.56 1x5mA5 LEU 77 H -0.04 0.24 0.04 -0.55 8.37 8.06 1x5mA5 LEU 77 HA -0.12 0.23 1.00 -0.75 4.35 4.70 1x5mA5 LEU 77 HB2 0.07 0.03 -0.01 -0.04 1.64 1.68 1x5mA5 LEU 77 HB3 0.12 0.09 0.04 -0.04 1.64 1.85 1x5mA5 LEU 77 HG 0.07 -0.14 -0.53 -0.04 1.64 1.00 1x5mA5 LEU 77 HD13 0.31 -0.05 -0.19 -0.04 0.93 0.95 1x5mA5 LEU 77 HD23 0.20 0.08 -0.17 -0.04 0.89 0.96 1x5mA5 LEU 78 H -0.48 0.35 -0.05 -0.55 8.37 7.64 1x5mA5 LEU 78 HA -0.31 -0.05 0.20 -0.75 4.35 3.44 1x5mA5 LEU 78 HB2 -0.41 0.30 -0.03 -0.04 1.64 1.45 1x5mA5 LEU 78 HB3 -1.21 -0.02 0.02 -0.04 1.64 0.40 1x5mA5 LEU 78 HG -0.27 0.04 -0.02 -0.04 1.64 1.35 1x5mA5 LEU 78 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1x5mA5 LEU 78 HD23 -0.06 0.01 0.06 -0.04 0.89 0.86 1x5mA5 LYS 79 H -1.70 0.09 -0.29 -0.55 8.42 5.96 1x5mA5 LYS 79 HA -0.21 0.21 0.93 -0.75 4.32 4.49 1x5mA5 LYS 79 HB2 0.34 -0.02 -0.04 -0.04 1.87 2.11 1x5mA5 LYS 79 HB3 0.11 0.02 0.10 -0.04 1.79 1.97 1x5mA5 LYS 79 HG2 -0.80 -0.20 -0.64 -0.04 1.46 -0.22 1x5mA5 LYS 79 HG3 -0.50 0.04 -0.16 -0.04 1.46 0.79 1x5mA5 LYS 79 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 1x5mA5 LYS 79 HD3 -0.09 0.05 0.03 -0.04 1.68 1.62 1x5mA5 LYS 79 HE2 -0.21 -0.03 -0.10 -0.04 2.99 2.61 1x5mA5 LYS 79 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 1x5mA5 PRO 80 HA 0.10 0.19 0.76 -0.51 4.44 4.98 1x5mA5 PRO 80 HB2 0.07 -0.03 0.07 -0.04 2.28 2.35 1x5mA5 PRO 80 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 1x5mA5 PRO 80 HG2 0.06 -0.03 0.06 -0.04 2.03 2.08 1x5mA5 PRO 80 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 1x5mA5 PRO 80 HD2 0.09 0.05 0.22 -0.04 3.68 3.99 1x5mA5 PRO 80 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 1x5mA5 ILE 81 H 0.11 0.86 0.45 -0.55 8.25 9.12 1x5mA5 ILE 81 HA 0.11 0.04 0.77 -0.75 4.18 4.35 1x5mA5 ILE 81 HB 0.02 -0.04 0.00 -0.04 1.89 1.83 1x5mA5 ILE 81 HG12 0.22 -0.07 -0.14 -0.04 1.49 1.47 1x5mA5 ILE 81 HG13 0.14 0.02 -0.03 -0.04 1.21 1.29 1x5mA5 ILE 81 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 1x5mA5 ILE 81 HD13 0.08 0.03 -0.04 -0.04 0.88 0.91 1x5mA5 SER 82 H 0.04 0.14 -0.22 -0.55 8.46 7.87 1x5mA5 SER 82 HA 0.03 0.05 0.47 -0.75 4.49 4.28 1x5mA5 SER 82 HB2 0.03 0.10 -0.05 -0.04 3.95 3.98 1x5mA5 SER 82 HB3 -0.01 -0.14 -0.06 -0.04 3.93 3.68 1x5mA5 VAL 83 H 0.02 0.11 0.17 -0.55 8.24 7.99 1x5mA5 VAL 83 HA 0.03 0.18 0.51 -0.75 4.13 4.10 1x5mA5 VAL 83 HB 0.04 -0.13 0.18 -0.04 2.12 2.17 1x5mA5 VAL 83 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1x5mA5 VAL 83 HG23 0.03 0.03 -0.35 -0.04 0.95 0.62 1x5mA5 GLU 84 H 0.03 0.08 0.11 -0.55 8.60 8.27 1x5mA5 GLU 84 HA 0.03 0.12 0.34 -0.75 4.29 4.03 1x5mA5 GLU 84 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1x5mA5 GLU 84 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1x5mA5 GLU 84 HG2 0.04 0.02 0.08 -0.04 2.34 2.44 1x5mA5 GLU 84 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 1x5mA5 GLY 85 H -0.03 -0.21 -1.02 -0.55 8.43 6.62 1x5mA5 GLY 85 HA2 -0.07 0.13 0.62 -0.51 4.01 4.19 1x5mA5 GLY 85 HA3 -0.06 -0.11 0.15 -0.51 4.01 3.49 1x5mA5 SER 86 H -0.14 0.13 -0.16 -0.55 8.46 7.75 1x5mA5 SER 86 HA -0.44 -0.22 0.46 -0.75 4.49 3.54 1x5mA5 SER 86 HB2 -0.30 0.03 0.35 -0.04 3.95 3.99 1x5mA5 SER 86 HB3 -1.98 0.03 0.17 -0.04 3.93 2.11 1x5mA5 SER 87 H -0.81 0.71 0.37 -0.55 8.46 8.18 1x5mA5 SER 87 HA 0.06 0.14 0.67 -0.75 4.49 4.60 1x5mA5 SER 87 HB2 -0.16 -0.12 -0.07 -0.04 3.95 3.56 1x5mA5 SER 87 HB3 -0.05 -0.02 0.12 -0.04 3.93 3.94 1x5mA5 LYS 88 H 0.14 0.25 0.21 -0.55 8.42 8.48 1x5mA5 LYS 88 HA 0.13 0.03 1.06 -0.75 4.32 4.79 1x5mA5 LYS 88 HB2 0.08 0.07 0.12 -0.04 1.87 2.09 1x5mA5 LYS 88 HB3 0.22 -0.02 -0.07 -0.04 1.79 1.89 1x5mA5 LYS 88 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1x5mA5 LYS 88 HG3 0.06 -0.05 0.11 -0.04 1.46 1.54 1x5mA5 LYS 88 HD2 0.01 -0.09 -0.38 -0.04 1.69 1.19 1x5mA5 LYS 88 HD3 0.01 0.18 -0.35 -0.04 1.68 1.48 1x5mA5 LYS 88 HE2 -0.00 0.01 -0.12 -0.04 2.99 2.83 1x5mA5 LYS 88 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1x5mA5 LYS 89 H -0.02 0.53 0.17 -0.55 8.42 8.54 1x5mA5 LYS 89 HA -0.01 0.22 0.90 -0.75 4.32 4.67 1x5mA5 LYS 89 HB2 -0.07 -0.09 -0.10 -0.04 1.87 1.57 1x5mA5 LYS 89 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 1x5mA5 LYS 89 HG2 -0.02 0.19 0.07 -0.04 1.46 1.65 1x5mA5 LYS 89 HG3 -0.05 -0.04 -0.22 -0.04 1.46 1.10 1x5mA5 LYS 89 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1x5mA5 LYS 89 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1x5mA5 LYS 89 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.83 1x5mA5 LYS 89 HE3 -0.05 -0.05 -0.09 -0.04 2.99 2.76 1x5mA5 VAL 90 H -0.00 0.28 0.22 -0.55 8.24 8.19 1x5mA5 VAL 90 HA 0.00 -0.07 1.10 -0.75 4.13 4.41 1x5mA5 VAL 90 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 1x5mA5 VAL 90 HG13 0.05 0.12 -0.10 -0.04 0.97 0.99 1x5mA5 VAL 90 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1x5mA5 LYS 91 H 0.02 0.86 0.29 -0.55 8.42 9.04 1x5mA5 LYS 91 HA 0.00 0.20 0.93 -0.75 4.32 4.70 1x5mA5 LYS 91 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 1x5mA5 LYS 91 HB3 0.01 0.02 -0.01 -0.04 1.79 1.78 1x5mA5 LYS 91 HG2 0.01 -0.09 -0.36 -0.04 1.46 0.99 1x5mA5 LYS 91 HG3 0.03 0.04 -0.44 -0.04 1.46 1.05 1x5mA5 LYS 91 HD2 0.12 0.01 -0.26 -0.04 1.69 1.53 1x5mA5 LYS 91 HD3 0.08 0.04 -0.17 -0.04 1.68 1.59 1x5mA5 LYS 91 HE2 0.04 0.00 -0.14 -0.04 2.99 2.86 1x5mA5 LYS 91 HE3 0.12 -0.01 -0.16 -0.04 2.99 2.90 1x5mA5 THR 92 H -0.07 0.14 0.11 -0.55 8.28 7.92 1x5mA5 THR 92 HA -0.48 0.01 0.48 -0.75 4.39 3.64 1x5mA5 THR 92 HB -0.12 0.02 0.13 -0.04 4.32 4.30 1x5mA5 THR 92 HG23 -0.31 0.01 -0.05 -0.04 1.22 0.83 1x5mA5 ASP 93 H -0.32 0.05 0.27 -0.55 8.40 7.85 1x5mA5 ASP 93 HA 0.13 -0.13 0.45 -0.75 4.63 4.33 1x5mA5 ASP 93 HB2 0.01 -0.06 0.07 -0.04 2.71 2.68 1x5mA5 ASP 93 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 1x5mA5 THR 94 H 0.01 0.53 -0.60 -0.55 8.28 7.67 1x5mA5 THR 94 HA 0.03 0.05 0.75 -0.75 4.39 4.46 1x5mA5 THR 94 HB 0.02 -0.11 -0.30 -0.04 4.32 3.89 1x5mA5 THR 94 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.09 1x5mA5 VAL 95 H 0.04 0.40 0.21 -0.55 8.24 8.34 1x5mA5 VAL 95 HA 0.01 0.10 1.13 -0.75 4.13 4.62 1x5mA5 VAL 95 HB 0.01 -0.02 -0.07 -0.04 2.12 2.00 1x5mA5 VAL 95 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.90 1x5mA5 VAL 95 HG23 0.01 0.08 -0.06 -0.04 0.95 0.94 1x5mA5 LEU 96 H -0.03 0.56 0.33 -0.55 8.37 8.68 1x5mA5 LEU 96 HA -0.17 0.38 0.97 -0.75 4.35 4.77 1x5mA5 LEU 96 HB2 -0.06 -0.09 -0.30 -0.04 1.64 1.15 1x5mA5 LEU 96 HB3 -0.13 -0.07 -0.10 -0.04 1.64 1.30 1x5mA5 LEU 96 HG -0.02 -0.06 -0.22 -0.04 1.64 1.30 1x5mA5 LEU 96 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.70 1x5mA5 LEU 96 HD23 -0.57 -0.02 -0.02 -0.04 0.89 0.24 1x5mA5 ILE 97 H -0.28 0.32 0.22 -0.55 8.25 7.96 1x5mA5 ILE 97 HA -0.09 0.17 1.00 -0.75 4.18 4.50 1x5mA5 ILE 97 HB -0.39 -0.11 0.13 -0.04 1.89 1.48 1x5mA5 ILE 97 HG12 -0.10 -0.04 -0.73 -0.04 1.49 0.58 1x5mA5 ILE 97 HG13 -0.12 -0.02 -0.22 -0.04 1.21 0.81 1x5mA5 ILE 97 HG23 -0.89 0.03 -0.18 -0.04 0.93 -0.16 1x5mA5 ILE 97 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1x5mA5 LEU 98 H -0.16 0.20 0.14 -0.55 8.37 8.01 1x5mA5 LEU 98 HA -0.25 0.09 0.75 -0.75 4.35 4.18 1x5mA5 LEU 98 HB2 -0.25 0.04 0.04 -0.04 1.64 1.43 1x5mA5 LEU 98 HB3 -0.27 0.01 -0.02 -0.04 1.64 1.32 1x5mA5 LEU 98 HG -0.18 -0.13 -0.13 -0.04 1.64 1.16 1x5mA5 LEU 98 HD13 -0.12 -0.00 -0.19 -0.04 0.93 0.57 1x5mA5 LEU 98 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.60 1x5mA5 CYS 99 H -0.25 1.11 0.49 -0.55 8.50 9.30 1x5mA5 CYS 99 HA -0.46 0.11 1.07 -0.75 4.58 4.55 1x5mA5 CYS 99 HB2 -0.21 -0.03 0.06 -0.04 2.97 2.75 1x5mA5 CYS 99 HB3 -0.09 0.04 -0.01 -0.04 2.97 2.87 1x5mA5 ARG 100 H -0.26 0.19 0.11 -0.55 8.46 7.95 1x5mA5 ARG 100 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1x5mA5 ARG 100 HB2 -0.10 0.21 0.05 -0.04 1.90 2.02 1x5mA5 ARG 100 HB3 0.03 -0.03 -0.06 -0.04 1.80 1.70 1x5mA5 ARG 100 HG2 -0.23 0.26 -0.49 -0.04 1.67 1.17 1x5mA5 ARG 100 HG3 -0.10 -0.09 -0.14 -0.04 1.67 1.30 1x5mA5 ARG 100 HD2 -0.24 0.02 -0.00 -0.04 3.22 2.96 1x5mA5 ARG 100 HD3 0.24 -0.06 0.12 -0.04 3.22 3.48 1x5mA5 LYS 101 H 0.32 0.22 0.29 -0.55 8.42 8.69 1x5mA5 LYS 101 HA 0.12 0.29 0.93 -0.75 4.32 4.90 1x5mA5 LYS 101 HB2 -0.03 0.26 0.10 -0.04 1.87 2.17 1x5mA5 LYS 101 HB3 0.02 -0.04 -0.26 -0.04 1.79 1.46 1x5mA5 LYS 101 HG2 0.11 0.10 -0.01 -0.04 1.46 1.62 1x5mA5 LYS 101 HG3 -0.10 -0.09 -0.12 -0.04 1.46 1.11 1x5mA5 LYS 101 HD2 -0.12 -0.10 -0.19 -0.04 1.69 1.24 1x5mA5 LYS 101 HD3 0.01 0.09 -0.14 -0.04 1.68 1.60 1x5mA5 LYS 101 HE2 0.33 0.03 -0.12 -0.04 2.99 3.19 1x5mA5 LYS 101 HE3 -0.21 -0.01 -0.14 -0.04 2.99 2.59 1x5mA5 LYS 102 H 0.14 0.45 0.11 -0.55 8.42 8.56 1x5mA5 LYS 102 HA 0.06 0.04 0.44 -0.75 4.32 4.11 1x5mA5 LYS 102 HB2 0.09 -0.02 -0.21 -0.04 1.87 1.69 1x5mA5 LYS 102 HB3 0.08 0.06 -0.01 -0.04 1.79 1.88 1x5mA5 LYS 102 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1x5mA5 LYS 102 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1x5mA5 LYS 102 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1x5mA5 LYS 102 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 1x5mA5 LYS 102 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1x5mA5 LYS 102 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1x5mA5 VAL 103 H 0.09 0.12 -0.24 -0.55 8.24 7.66 1x5mA5 VAL 103 HA 0.02 0.07 0.60 -0.75 4.13 4.07 1x5mA5 VAL 103 HB 0.03 0.05 0.03 -0.04 2.12 2.20 1x5mA5 VAL 103 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1x5mA5 VAL 103 HG23 0.04 0.00 -0.15 -0.04 0.95 0.79 1x5mA5 GLU 104 H -0.03 0.11 0.02 -0.55 8.60 8.16 1x5mA5 GLU 104 HA -0.09 0.04 0.32 -0.75 4.29 3.81 1x5mA5 GLU 104 HB2 -0.07 0.03 -0.01 -0.04 2.09 2.00 1x5mA5 GLU 104 HB3 -0.14 -0.06 0.03 -0.04 1.99 1.79 1x5mA5 GLU 104 HG2 -0.25 0.03 0.07 -0.04 2.34 2.14 1x5mA5 GLU 104 HG3 -0.19 0.06 0.03 -0.04 2.34 2.19 1x5mA5 ASN 105 H -0.07 0.05 0.01 -0.55 8.53 7.98 1x5mA5 ASN 105 HA -0.01 -0.04 0.32 -0.75 4.76 4.27 1x5mA5 ASN 105 HB2 -0.00 0.21 -0.00 -0.04 2.88 3.05 1x5mA5 ASN 105 HB3 0.00 -0.01 0.16 -0.04 2.79 2.89 1x5mA5 ASN 105 HD21 -0.02 0.08 -0.27 -0.04 7.03 6.78 1x5mA5 ASN 105 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 1x5mA5 THR 106 H 0.04 0.06 -0.10 -0.55 8.28 7.73 1x5mA5 THR 106 HA 0.10 0.12 0.77 -0.75 4.39 4.63 1x5mA5 THR 106 HB 0.17 0.04 -0.06 -0.04 4.32 4.44 1x5mA5 THR 106 HG23 0.27 0.01 -0.16 -0.04 1.22 1.30 1x5mA5 ARG 107 H 0.14 0.17 0.07 -0.55 8.46 8.28 1x5mA5 ARG 107 HA 0.21 0.14 0.62 -0.75 4.34 4.56 1x5mA5 ARG 107 HB2 0.08 0.01 0.00 -0.04 1.90 1.96 1x5mA5 ARG 107 HB3 0.11 0.00 -0.09 -0.04 1.80 1.78 1x5mA5 ARG 107 HG2 0.07 0.03 -0.12 -0.04 1.67 1.60 1x5mA5 ARG 107 HG3 0.12 -0.06 0.01 -0.04 1.67 1.70 1x5mA5 ARG 107 HD2 0.04 -0.03 -0.09 -0.04 3.22 3.11 1x5mA5 ARG 107 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 1x5mA5 TRP 108 H 0.38 0.20 -0.01 -0.55 7.97 7.99 1x5mA5 TRP 108 HA 0.13 0.20 0.88 -0.75 4.62 5.08 1x5mA5 TRP 108 HB2 0.37 -0.03 0.03 -0.04 3.23 3.55 1x5mA5 TRP 108 HB3 0.38 0.01 -0.14 -0.04 3.23 3.44 1x5mA5 TRP 108 HD1 0.09 -0.03 -1.01 -0.04 7.22 6.22 1x5mA5 TRP 108 HE1 0.05 0.03 -0.16 -0.04 10.20 10.08 1x5mA5 TRP 108 HE3 -0.13 -0.06 -0.09 -0.04 7.59 7.27 1x5mA5 TRP 108 HZ2 0.04 0.16 -0.21 -0.04 7.44 7.38 1x5mA5 TRP 108 HZ3 -0.08 0.09 0.06 -0.04 7.13 7.15 1x5mA5 TRP 108 HH2 0.03 0.06 -0.07 -0.04 7.19 7.16 1x5mA5 ASP 109 H 0.10 0.24 -0.02 -0.55 8.40 8.17 1x5mA5 ASP 109 HA -0.10 0.07 0.35 -0.75 4.63 4.19 1x5mA5 ASP 109 HB2 0.07 0.00 0.07 -0.04 2.71 2.82 1x5mA5 ASP 109 HB3 -0.46 0.04 0.01 -0.04 2.70 2.25 1x5mA5 TYR 110 H 0.25 0.10 -0.44 -0.55 8.29 7.66 1x5mA5 TYR 110 HA 0.51 0.11 0.49 -0.75 4.56 4.92 1x5mA5 TYR 110 HB2 0.01 0.09 -0.02 -0.04 3.06 3.10 1x5mA5 TYR 110 HB3 0.07 -0.13 0.04 -0.04 2.98 2.92 1x5mA5 TYR 110 HD2 0.11 -0.09 -0.08 -0.04 7.15 7.05 1x5mA5 TYR 110 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 1x5mA5 LEU 111 H -0.25 0.19 0.10 -0.55 8.37 7.85 1x5mA5 LEU 111 HA -0.75 0.07 0.33 -0.75 4.35 3.24 1x5mA5 LEU 111 HB2 -1.85 0.02 0.13 -0.04 1.64 -0.10 1x5mA5 LEU 111 HB3 -0.45 0.00 0.01 -0.04 1.64 1.17 1x5mA5 LEU 111 HG -1.49 -0.00 -0.03 -0.04 1.64 0.07 1x5mA5 LEU 111 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.70 1x5mA5 LEU 111 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 1x5mA5 THR 112 H -0.06 0.02 -0.19 -0.55 8.28 7.50 1x5mA5 THR 112 HA -0.13 0.18 1.04 -0.75 4.39 4.72 1x5mA5 THR 112 HB -0.07 0.00 0.23 -0.04 4.32 4.44 1x5mA5 THR 112 HG23 -0.08 -0.00 -0.27 -0.04 1.22 0.83 1x5mA5 GLN 113 H -0.10 0.40 0.03 -0.55 8.47 8.25 1x5mA5 GLN 113 HA -0.08 0.15 0.52 -0.75 4.36 4.18 1x5mA5 GLN 113 HB2 -0.08 0.00 0.01 -0.04 2.15 2.04 1x5mA5 GLN 113 HB3 -0.08 0.04 -0.03 -0.04 2.02 1.91 1x5mA5 GLN 113 HG2 -0.13 -0.01 -0.12 -0.04 2.40 2.10 1x5mA5 GLN 113 HG3 -0.13 0.02 -0.42 -0.04 2.39 1.82 1x5mA5 GLN 113 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.81 1x5mA5 GLN 113 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 1x5mA5 VAL 114 H -0.07 0.15 -0.01 -0.55 8.24 7.76 1x5mA5 VAL 114 HA -0.07 0.10 0.34 -0.75 4.13 3.76 1x5mA5 VAL 114 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 1x5mA5 VAL 114 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 1x5mA5 VAL 114 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 1x5mA5 GLU 115 H -0.07 0.06 -0.22 -0.55 8.60 7.83 1x5mA5 GLU 115 HA -0.10 0.06 0.28 -0.75 4.29 3.77 1x5mA5 GLU 115 HB2 0.02 -0.05 0.07 -0.04 2.09 2.10 1x5mA5 GLU 115 HB3 -0.04 0.03 0.00 -0.04 1.99 1.93 1x5mA5 GLU 115 HG2 -0.06 0.06 -0.09 -0.04 2.34 2.21 1x5mA5 GLU 115 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1x5mA5 LYS 116 H -0.35 0.14 -0.44 -0.55 8.42 7.21 1x5mA5 LYS 116 HA -1.57 0.00 0.29 -0.75 4.32 2.30 1x5mA5 LYS 116 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 1x5mA5 LYS 116 HB3 -0.15 0.19 0.18 -0.04 1.79 1.97 1x5mA5 LYS 116 HG2 -0.06 0.07 -0.21 -0.04 1.46 1.22 1x5mA5 LYS 116 HG3 0.08 -0.03 -0.02 -0.04 1.46 1.45 1x5mA5 LYS 116 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1x5mA5 LYS 116 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1x5mA5 LYS 116 HE2 0.37 -0.01 -0.03 -0.04 2.99 3.28 1x5mA5 LYS 116 HE3 0.13 -0.05 -0.01 -0.04 2.99 3.01 1x5mA5 GLU 117 H -0.16 0.47 -0.03 -0.55 8.60 8.34 1x5mA5 GLU 117 HA -0.08 0.06 0.36 -0.75 4.29 3.87 1x5mA5 GLU 117 HB2 -0.08 0.01 0.17 -0.04 2.09 2.15 1x5mA5 GLU 117 HB3 -0.06 -0.00 -0.03 -0.04 1.99 1.86 1x5mA5 GLU 117 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.25 1x5mA5 GLU 117 HG3 -0.05 -0.08 -0.00 -0.04 2.34 2.17 1x5mA5 CYS 118 H -0.11 0.63 -0.04 -0.55 8.50 8.44 1x5mA5 CYS 118 HA -0.05 -0.05 0.23 -0.75 4.58 3.95 1x5mA5 CYS 118 HB2 -0.05 -0.09 -0.03 -0.04 2.97 2.76 1x5mA5 CYS 118 HB3 -0.08 -0.01 0.07 -0.04 2.97 2.91 1x5mA5 LYS 119 H -0.18 0.92 -0.09 -0.55 8.42 8.52 1x5mA5 LYS 119 HA -0.02 -0.09 0.37 -0.75 4.32 3.82 1x5mA5 LYS 119 HB2 -0.26 0.12 0.19 -0.04 1.87 1.88 1x5mA5 LYS 119 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 1x5mA5 LYS 119 HG2 -0.12 0.01 0.08 -0.04 1.46 1.39 1x5mA5 LYS 119 HG3 -0.19 -0.13 -0.10 -0.04 1.46 1.01 1x5mA5 LYS 119 HD2 0.05 0.01 0.03 -0.04 1.69 1.73 1x5mA5 LYS 119 HD3 0.12 -0.10 0.01 -0.04 1.68 1.68 1x5mA5 LYS 119 HE2 0.35 -0.02 0.02 -0.04 2.99 3.30 1x5mA5 LYS 119 HE3 0.13 0.13 0.02 -0.04 2.99 3.22 1x5mA5 GLU 120 H -0.09 0.68 0.02 -0.55 8.60 8.67 1x5mA5 GLU 120 HA 0.00 0.01 0.64 -0.75 4.29 4.19 1x5mA5 GLU 120 HB2 -0.02 0.07 0.17 -0.04 2.09 2.26 1x5mA5 GLU 120 HB3 0.00 -0.09 0.04 -0.04 1.99 1.90 1x5mA5 GLU 120 HG2 0.06 0.00 -0.02 -0.04 2.34 2.34 1x5mA5 GLU 120 HG3 0.07 -0.08 0.02 -0.04 2.34 2.31 1x5mA5 LYS 121 H -0.01 0.24 0.17 -0.55 8.42 8.27 1x5mA5 LYS 121 HA -0.02 0.15 0.74 -0.75 4.32 4.44 1x5mA5 LYS 121 HB2 -0.01 0.24 0.16 -0.04 1.87 2.22 1x5mA5 LYS 121 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.75 1x5mA5 LYS 121 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.41 1x5mA5 LYS 121 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1x5mA5 LYS 121 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.57 1x5mA5 LYS 121 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1x5mA5 LYS 121 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1x5mA5 LYS 121 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 1x5mA5 SER 122 H -0.00 0.20 0.08 -0.55 8.46 8.20 1x5mA5 SER 122 HA -0.00 0.11 0.71 -0.75 4.49 4.56 1x5mA5 SER 122 HB2 -0.00 0.06 -0.14 -0.04 3.95 3.83 1x5mA5 SER 122 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 1x5mA5 GLY 123 H 0.01 0.12 -0.05 -0.55 8.43 7.96 1x5mA5 GLY 123 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 1x5mA5 GLY 123 HA3 0.01 0.20 0.82 -0.51 4.01 4.52 1x5mA5 PRO 124 HA 0.02 0.13 0.53 -0.51 4.44 4.61 1x5mA5 PRO 124 HB2 0.02 0.02 0.13 -0.04 2.28 2.40 1x5mA5 PRO 124 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1x5mA5 PRO 124 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1x5mA5 PRO 124 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1x5mA5 PRO 124 HD2 0.01 0.12 0.13 -0.04 3.68 3.90 1x5mA5 PRO 124 HD3 0.01 0.07 0.18 -0.04 3.65 3.86 1x5mA5 SER 125 H 0.03 0.39 0.25 -0.55 8.46 8.59 1x5mA5 SER 125 HA 0.02 0.16 0.93 -0.75 4.49 4.84 1x5mA5 SER 125 HB2 0.02 0.13 0.01 -0.04 3.95 4.07 1x5mA5 SER 125 HB3 0.03 0.00 -0.16 -0.04 3.93 3.76 1x5mA5 SER 126 H 0.02 0.16 0.11 -0.55 8.46 8.21 1x5mA5 SER 126 HA 0.04 0.15 0.76 -0.75 4.49 4.68 1x5mA5 SER 126 HB2 0.02 0.01 0.04 -0.04 3.95 3.97 1x5mA5 SER 126 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 1x5mA5 GLY 127 H 0.06 0.22 0.07 -0.55 8.43 8.24 1x5mA5 GLY 127 HA2 0.06 0.05 0.19 -0.51 4.01 3.80 1x5mA5 GLY 127 HA3 0.03 0.11 0.30 -0.51 4.01 3.95