============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 -6.798 1.783 -18.975 -99.200 -91.000 HIS 10 0.900 -8.763 -2.015 -15.016 -99.200 -91.000 PHE 11 1.000 -12.638 2.499 -12.379 -99.200 -91.000 TYR 29 0.840 -3.060 -1.037 10.148 -99.200 -91.000 PHE 59 1.000 3.826 9.270 -0.018 -99.200 -91.000 TRP 89 1.040 4.398 -11.757 12.216 -99.200 -91.000 TRP6 89 1.020 4.263 -9.657 13.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mc7A18 THR 1 HA 0.01 -0.19 0.27 -0.75 4.39 3.73 1mc7A18 THR 1 HB -0.00 -0.03 0.21 -0.04 4.32 4.46 1mc7A18 THR 1 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1mc7A18 VAL 2 H 0.01 0.42 0.12 -0.55 8.24 8.24 1mc7A18 VAL 2 HA 0.01 0.16 0.82 -0.75 4.13 4.37 1mc7A18 VAL 2 HB 0.01 -0.07 -0.04 -0.04 2.12 1.98 1mc7A18 VAL 2 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1mc7A18 VAL 2 HG23 0.02 0.08 -0.38 -0.04 0.95 0.63 1mc7A18 THR 3 H 0.01 0.22 0.04 -0.55 8.28 8.00 1mc7A18 THR 3 HA 0.00 0.14 0.92 -0.75 4.39 4.70 1mc7A18 THR 3 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1mc7A18 THR 3 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 1mc7A18 LEU 4 H 0.01 0.17 -0.03 -0.55 8.37 7.97 1mc7A18 LEU 4 HA 0.01 0.16 0.84 -0.75 4.35 4.60 1mc7A18 LEU 4 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1mc7A18 LEU 4 HG 0.01 0.02 0.10 -0.04 1.64 1.73 1mc7A18 LEU 4 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1mc7A18 LEU 4 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 1mc7A18 LEU 4 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 1mc7A18 ASN 5 H 0.01 0.25 -0.12 -0.55 8.53 8.12 1mc7A18 ASN 5 HA 0.01 0.04 0.28 -0.75 4.76 4.33 1mc7A18 ASN 5 HB3 0.01 -0.06 0.06 -0.04 2.79 2.76 1mc7A18 ASN 5 HD21 0.01 0.03 -0.16 -0.04 7.03 6.87 1mc7A18 ASN 5 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 1mc7A18 ASN 5 HB2 0.01 0.14 -0.13 -0.04 2.88 2.86 1mc7A18 MET 6 H 0.01 0.13 0.04 -0.55 8.47 8.10 1mc7A18 MET 6 HA 0.01 0.27 0.97 -0.75 4.52 5.02 1mc7A18 MET 6 HB3 0.01 -0.02 0.24 -0.04 2.03 2.22 1mc7A18 MET 6 HG3 0.00 -0.02 0.03 -0.04 2.56 2.54 1mc7A18 MET 6 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1mc7A18 MET 6 HB2 0.00 -0.04 0.03 -0.04 2.15 2.10 1mc7A18 MET 6 HG2 0.01 0.07 0.08 -0.04 2.63 2.75 1mc7A18 GLU 7 H 0.02 0.26 -0.06 -0.55 8.60 8.27 1mc7A18 GLU 7 HA 0.02 0.25 0.94 -0.75 4.29 4.75 1mc7A18 GLU 7 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 1mc7A18 GLU 7 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1mc7A18 GLU 7 HB2 0.03 0.02 -0.05 -0.04 2.09 2.04 1mc7A18 GLU 7 HG2 0.05 -0.05 0.06 -0.04 2.34 2.36 1mc7A18 ARG 8 H 0.05 0.13 -0.04 -0.55 8.46 8.06 1mc7A18 ARG 8 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1mc7A18 ARG 8 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 1mc7A18 ARG 8 HG3 0.02 -0.09 0.11 -0.04 1.67 1.68 1mc7A18 ARG 8 HD3 0.01 -0.18 -0.05 -0.04 3.22 2.95 1mc7A18 ARG 8 HB2 0.02 0.15 -0.09 -0.04 1.90 1.94 1mc7A18 ARG 8 HG2 0.02 0.01 -0.05 -0.04 1.67 1.60 1mc7A18 ARG 8 HD2 0.01 0.38 -0.05 -0.04 3.22 3.52 1mc7A18 HIS 9 H 0.05 0.11 -0.02 -0.55 8.41 8.01 1mc7A18 HIS 9 HA -0.11 0.12 0.40 -0.75 4.63 4.29 1mc7A18 HIS 9 HB3 -0.07 -0.12 -0.07 -0.04 3.20 2.90 1mc7A18 HIS 9 HD2 -0.20 0.03 -0.03 -0.04 6.97 6.73 1mc7A18 HIS 9 HE1 -0.14 -0.02 0.02 -0.04 7.75 7.57 1mc7A18 HIS 9 HB2 -0.07 0.30 0.28 -0.04 3.26 3.73 1mc7A18 HIS 10 H -0.09 0.31 0.10 -0.55 8.41 8.18 1mc7A18 HIS 10 HA -0.44 0.01 0.40 -0.75 4.63 3.85 1mc7A18 HIS 10 HB3 -0.08 0.06 -0.03 -0.04 3.20 3.12 1mc7A18 HIS 10 HD2 -0.13 -0.03 0.05 -0.04 6.97 6.82 1mc7A18 HIS 10 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.70 1mc7A18 HIS 10 HB2 -0.14 -0.08 -0.44 -0.04 3.26 2.56 1mc7A18 PHE 11 H -0.11 0.10 0.13 -0.55 8.34 7.91 1mc7A18 PHE 11 HA 0.04 0.11 0.38 -0.75 4.62 4.40 1mc7A18 PHE 11 HB3 0.03 -0.02 0.06 -0.04 3.06 3.08 1mc7A18 PHE 11 HD2 0.07 0.01 0.04 -0.04 7.28 7.36 1mc7A18 PHE 11 HE2 0.03 0.03 0.01 -0.04 7.38 7.40 1mc7A18 PHE 11 HZ 0.02 0.03 0.00 -0.04 7.32 7.32 1mc7A18 PHE 11 HB2 0.04 -0.01 0.03 -0.04 3.15 3.18 1mc7A18 LEU 12 H 0.19 0.22 0.06 -0.55 8.37 8.29 1mc7A18 LEU 12 HA 0.07 0.04 0.74 -0.75 4.35 4.44 1mc7A18 LEU 12 HB3 0.05 -0.04 0.13 -0.04 1.64 1.75 1mc7A18 LEU 12 HG 0.04 -0.01 0.00 -0.04 1.64 1.62 1mc7A18 LEU 12 HD13 0.03 -0.04 -0.01 -0.04 0.93 0.86 1mc7A18 LEU 12 HD23 0.04 0.05 -0.05 -0.04 0.89 0.88 1mc7A18 LEU 12 HB2 0.07 0.11 -0.12 -0.04 1.64 1.66 1mc7A18 GLY 13 H 0.04 0.15 0.02 -0.55 8.43 8.09 1mc7A18 GLY 13 HA2 0.02 0.19 0.67 -0.51 4.01 4.38 1mc7A18 GLY 13 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 1mc7A18 ILE 14 H 0.02 0.43 0.03 -0.55 8.25 8.19 1mc7A18 ILE 14 HA 0.01 0.28 0.99 -0.75 4.18 4.71 1mc7A18 ILE 14 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1mc7A18 ILE 14 HG13 0.03 -0.04 -0.25 -0.04 1.21 0.91 1mc7A18 ILE 14 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1mc7A18 ILE 14 HD13 0.02 0.03 -0.19 -0.04 0.88 0.70 1mc7A18 ILE 14 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.37 1mc7A18 SER 15 H -0.00 0.29 0.27 -0.55 8.46 8.48 1mc7A18 SER 15 HA -0.01 0.08 0.62 -0.75 4.49 4.43 1mc7A18 SER 15 HB3 -0.01 0.10 -0.25 -0.04 3.93 3.72 1mc7A18 SER 15 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 1mc7A18 ILE 16 H -0.04 0.16 0.18 -0.55 8.25 8.00 1mc7A18 ILE 16 HA -0.10 0.14 0.96 -0.75 4.18 4.43 1mc7A18 ILE 16 HB -0.07 0.02 0.03 -0.04 1.89 1.82 1mc7A18 ILE 16 HG13 -0.05 0.10 -0.05 -0.04 1.21 1.18 1mc7A18 ILE 16 HG23 -0.00 0.03 -0.18 -0.04 0.93 0.74 1mc7A18 ILE 16 HD13 -0.04 -0.02 -0.34 -0.04 0.88 0.43 1mc7A18 ILE 16 HG12 -0.02 -0.13 -0.06 -0.04 1.49 1.24 1mc7A18 VAL 17 H -0.29 0.29 0.24 -0.55 8.24 7.93 1mc7A18 VAL 17 HA -0.18 0.09 0.50 -0.75 4.13 3.79 1mc7A18 VAL 17 HB -0.23 0.11 -0.07 -0.04 2.12 1.90 1mc7A18 VAL 17 HG13 -1.13 -0.00 -0.18 -0.04 0.97 -0.38 1mc7A18 VAL 17 HG23 -0.13 0.06 0.14 -0.04 0.95 0.98 1mc7A18 GLY 18 H -0.12 0.23 0.15 -0.55 8.43 8.14 1mc7A18 GLY 18 HA2 0.10 0.16 0.73 -0.51 4.01 4.48 1mc7A18 GLY 18 HA3 0.02 -0.01 0.33 -0.51 4.01 3.85 1mc7A18 GLN 19 H 0.09 0.11 -0.00 -0.55 8.47 8.13 1mc7A18 GLN 19 HA 0.07 0.04 0.40 -0.75 4.36 4.12 1mc7A18 GLN 19 HB3 0.08 0.03 -0.07 -0.04 2.02 2.02 1mc7A18 GLN 19 HG3 0.09 -0.01 0.20 -0.04 2.39 2.63 1mc7A18 GLN 19 HE21 0.01 0.03 -0.05 -0.04 6.97 6.93 1mc7A18 GLN 19 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1mc7A18 GLN 19 HB2 0.23 0.05 -0.45 -0.04 2.15 1.94 1mc7A18 GLN 19 HG2 0.05 0.03 0.04 -0.04 2.40 2.48 1mc7A18 SER 20 H 0.09 0.03 0.01 -0.55 8.46 8.04 1mc7A18 SER 20 HA 0.05 0.23 0.14 -0.75 4.49 4.15 1mc7A18 SER 20 HB3 0.04 -0.15 -0.33 -0.04 3.93 3.45 1mc7A18 SER 20 HB2 0.03 -0.06 -0.22 -0.04 3.95 3.66 1mc7A18 ASN 21 H 0.03 0.84 0.13 -0.55 8.53 8.99 1mc7A18 ASN 21 HA 0.02 0.05 0.73 -0.75 4.76 4.81 1mc7A18 ASN 21 HB3 0.02 0.00 -0.15 -0.04 2.79 2.62 1mc7A18 ASN 21 HD21 0.03 -0.14 -0.15 -0.04 7.03 6.73 1mc7A18 ASN 21 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 1mc7A18 ASN 21 HB2 0.02 -0.06 -0.00 -0.04 2.88 2.80 1mc7A18 ASP 22 H 0.01 0.06 0.07 -0.55 8.40 8.00 1mc7A18 ASP 22 HA 0.01 -0.08 0.39 -0.75 4.63 4.19 1mc7A18 ASP 22 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1mc7A18 ASP 22 HB2 0.01 0.14 -0.17 -0.04 2.71 2.66 1mc7A18 ARG 23 H 0.01 -0.01 0.00 -0.55 8.46 7.91 1mc7A18 ARG 23 HA 0.01 -0.09 0.35 -0.75 4.34 3.86 1mc7A18 ARG 23 HB3 0.01 0.21 0.12 -0.04 1.80 2.10 1mc7A18 ARG 23 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1mc7A18 ARG 23 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1mc7A18 ARG 23 HB2 0.01 -0.07 -0.10 -0.04 1.90 1.70 1mc7A18 ARG 23 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 1mc7A18 ARG 23 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1mc7A18 GLY 24 H 0.02 -0.00 -0.02 -0.55 8.43 7.88 1mc7A18 GLY 24 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 1mc7A18 GLY 24 HA3 0.02 -0.04 0.31 -0.51 4.01 3.79 1mc7A18 ASP 25 H 0.03 0.02 0.13 -0.55 8.40 8.02 1mc7A18 ASP 25 HA 0.03 -0.09 0.43 -0.75 4.63 4.25 1mc7A18 ASP 25 HB3 0.02 0.30 0.45 -0.04 2.70 3.44 1mc7A18 ASP 25 HB2 0.02 0.14 -0.07 -0.04 2.71 2.77 1mc7A18 GLY 26 H 0.04 0.09 -0.03 -0.55 8.43 7.99 1mc7A18 GLY 26 HA2 0.06 0.08 0.37 -0.51 4.01 4.00 1mc7A18 GLY 26 HA3 0.07 -0.04 0.45 -0.51 4.01 3.98 1mc7A18 GLY 27 H 0.07 0.17 0.11 -0.55 8.43 8.24 1mc7A18 GLY 27 HA2 0.08 0.01 0.53 -0.51 4.01 4.12 1mc7A18 GLY 27 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1mc7A18 ILE 28 H 0.09 0.03 0.29 -0.55 8.25 8.10 1mc7A18 ILE 28 HA 0.11 0.19 0.55 -0.75 4.18 4.27 1mc7A18 ILE 28 HB 0.05 -0.07 0.16 -0.04 1.89 1.99 1mc7A18 ILE 28 HG13 0.01 -0.38 0.03 -0.04 1.21 0.82 1mc7A18 ILE 28 HG23 -0.06 -0.01 0.00 -0.04 0.93 0.82 1mc7A18 ILE 28 HD13 0.00 0.07 -0.08 -0.04 0.88 0.83 1mc7A18 ILE 28 HG12 0.04 0.11 0.23 -0.04 1.49 1.84 1mc7A18 TYR 29 H -0.26 0.51 0.30 -0.55 8.29 8.28 1mc7A18 TYR 29 HA 0.03 -0.11 0.90 -0.75 4.56 4.63 1mc7A18 TYR 29 HB3 0.04 0.10 -0.08 -0.04 2.98 3.00 1mc7A18 TYR 29 HD2 0.02 0.17 -0.27 -0.04 7.15 7.03 1mc7A18 TYR 29 HE2 0.00 -0.04 -0.23 -0.04 6.85 6.53 1mc7A18 TYR 29 HB2 0.03 0.19 0.19 -0.04 3.06 3.43 1mc7A18 ILE 30 H 0.10 -0.27 0.25 -0.55 8.25 7.78 1mc7A18 ILE 30 HA -0.03 0.03 0.61 -0.75 4.18 4.04 1mc7A18 ILE 30 HB 0.05 -0.12 0.22 -0.04 1.89 1.99 1mc7A18 ILE 30 HG13 0.01 0.06 0.09 -0.04 1.21 1.33 1mc7A18 ILE 30 HG23 0.06 0.01 0.03 -0.04 0.93 1.00 1mc7A18 ILE 30 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1mc7A18 ILE 30 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 1mc7A18 GLY 31 H -0.08 0.47 0.31 -0.55 8.43 8.59 1mc7A18 GLY 31 HA2 -0.09 0.06 0.31 -0.51 4.01 3.79 1mc7A18 GLY 31 HA3 -0.07 -0.00 0.16 -0.51 4.01 3.59 1mc7A18 SER 32 H -0.00 0.19 -0.04 -0.55 8.46 8.07 1mc7A18 SER 32 HA 0.03 0.08 0.24 -0.75 4.49 4.08 1mc7A18 SER 32 HB3 0.01 0.20 -0.33 -0.04 3.93 3.77 1mc7A18 SER 32 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1mc7A18 ILE 33 H 0.01 0.28 -0.01 -0.55 8.25 7.98 1mc7A18 ILE 33 HA 0.01 0.16 0.96 -0.75 4.18 4.55 1mc7A18 ILE 33 HB 0.01 0.11 -0.09 -0.04 1.89 1.88 1mc7A18 ILE 33 HG13 0.02 0.01 -0.31 -0.04 1.21 0.89 1mc7A18 ILE 33 HG23 0.01 0.01 -0.30 -0.04 0.93 0.61 1mc7A18 ILE 33 HD13 0.03 0.07 -0.44 -0.04 0.88 0.50 1mc7A18 ILE 33 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1mc7A18 MET 34 H 0.00 0.27 0.08 -0.55 8.47 8.28 1mc7A18 MET 34 HA -0.00 0.09 0.36 -0.75 4.52 4.22 1mc7A18 MET 34 HB3 -0.01 0.11 0.02 -0.04 2.03 2.11 1mc7A18 MET 34 HG3 -0.00 0.18 0.12 -0.04 2.56 2.82 1mc7A18 MET 34 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.04 1mc7A18 MET 34 HB2 -0.00 -0.14 0.18 -0.04 2.15 2.15 1mc7A18 MET 34 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.52 1mc7A18 LYS 35 H -0.00 0.33 0.33 -0.55 8.42 8.53 1mc7A18 LYS 35 HA -0.00 -0.08 0.23 -0.75 4.32 3.71 1mc7A18 LYS 35 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 1mc7A18 LYS 35 HG3 0.00 0.08 0.14 -0.04 1.46 1.64 1mc7A18 LYS 35 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 1mc7A18 LYS 35 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 1mc7A18 LYS 35 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.92 1mc7A18 LYS 35 HG2 0.00 0.09 0.10 -0.04 1.46 1.61 1mc7A18 LYS 35 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1mc7A18 LYS 35 HE2 0.00 0.02 0.06 -0.04 2.99 3.02 1mc7A18 GLY 36 H -0.01 0.03 -0.25 -0.55 8.43 7.66 1mc7A18 GLY 36 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1mc7A18 GLY 36 HA3 -0.01 0.15 0.62 -0.51 4.01 4.25 1mc7A18 GLY 37 H -0.01 -0.27 -0.05 -0.55 8.43 7.56 1mc7A18 GLY 37 HA2 -0.04 0.27 0.69 -0.51 4.01 4.42 1mc7A18 GLY 37 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1mc7A18 ALA 38 H -0.02 0.09 0.13 -0.55 8.40 8.06 1mc7A18 ALA 38 HA -0.04 0.28 0.66 -0.75 4.34 4.49 1mc7A18 ALA 38 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 1mc7A18 VAL 39 H 0.00 0.10 0.12 -0.55 8.24 7.91 1mc7A18 VAL 39 HA 0.01 0.24 0.56 -0.75 4.13 4.18 1mc7A18 VAL 39 HB 0.01 -0.06 0.07 -0.04 2.12 2.11 1mc7A18 VAL 39 HG13 0.02 0.03 -0.17 -0.04 0.97 0.80 1mc7A18 VAL 39 HG23 0.01 0.03 -0.03 -0.04 0.95 0.93 1mc7A18 ALA 40 H 0.00 -0.03 -0.21 -0.55 8.40 7.61 1mc7A18 ALA 40 HA 0.00 0.19 0.29 -0.75 4.34 4.07 1mc7A18 ALA 40 HB3 -0.00 -0.04 -0.50 -0.04 1.41 0.83 1mc7A18 ALA 41 H -0.01 -0.00 -0.58 -0.55 8.40 7.26 1mc7A18 ALA 41 HA -0.01 0.07 0.41 -0.75 4.34 4.06 1mc7A18 ALA 41 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1mc7A18 ASP 42 H -0.00 -0.06 -0.88 -0.55 8.40 6.91 1mc7A18 ASP 42 HA 0.00 0.03 0.30 -0.75 4.63 4.20 1mc7A18 ASP 42 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1mc7A18 ASP 42 HB2 0.00 -0.09 0.17 -0.04 2.71 2.76 1mc7A18 GLY 43 H 0.00 0.30 -0.25 -0.55 8.43 7.94 1mc7A18 GLY 43 HA2 0.00 0.13 0.32 -0.51 4.01 3.95 1mc7A18 GLY 43 HA3 0.01 -0.02 0.35 -0.51 4.01 3.83 1mc7A18 ARG 44 H 0.01 0.17 0.05 -0.55 8.46 8.13 1mc7A18 ARG 44 HA 0.01 0.20 0.82 -0.75 4.34 4.61 1mc7A18 ARG 44 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1mc7A18 ARG 44 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 1mc7A18 ARG 44 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1mc7A18 ARG 44 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 1mc7A18 ARG 44 HG2 0.00 0.01 0.10 -0.04 1.67 1.74 1mc7A18 ARG 44 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 1mc7A18 ILE 45 H 0.01 0.16 -0.61 -0.55 8.25 7.26 1mc7A18 ILE 45 HA 0.02 0.02 0.23 -0.75 4.18 3.70 1mc7A18 ILE 45 HB 0.02 -0.04 -0.11 -0.04 1.89 1.71 1mc7A18 ILE 45 HG13 0.02 -0.05 -0.10 -0.04 1.21 1.03 1mc7A18 ILE 45 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 1mc7A18 ILE 45 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1mc7A18 ILE 45 HG12 0.01 0.03 -0.08 -0.04 1.49 1.41 1mc7A18 GLU 46 H 0.03 0.10 0.13 -0.55 8.60 8.32 1mc7A18 GLU 46 HA 0.02 0.30 0.94 -0.75 4.29 4.80 1mc7A18 GLU 46 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 1mc7A18 GLU 46 HG3 0.01 0.03 -0.11 -0.04 2.34 2.24 1mc7A18 GLU 46 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 1mc7A18 GLU 46 HG2 0.00 0.26 -0.12 -0.04 2.34 2.45 1mc7A18 PRO 47 HA 0.09 0.07 0.42 -0.51 4.44 4.51 1mc7A18 PRO 47 HB3 0.08 0.23 -0.12 -0.04 2.02 2.17 1mc7A18 PRO 47 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 1mc7A18 PRO 47 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 1mc7A18 PRO 47 HB2 0.20 0.03 -0.03 -0.04 2.28 2.44 1mc7A18 PRO 47 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1mc7A18 PRO 47 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 1mc7A18 GLY 48 H 0.03 0.18 -0.10 -0.55 8.43 8.00 1mc7A18 GLY 48 HA2 0.05 0.12 0.49 -0.51 4.01 4.16 1mc7A18 GLY 48 HA3 -0.06 0.08 0.26 -0.51 4.01 3.78 1mc7A18 ASP 49 H 0.09 0.22 -1.03 -0.55 8.40 7.14 1mc7A18 ASP 49 HA 0.08 0.14 0.19 -0.75 4.63 4.28 1mc7A18 ASP 49 HB3 0.06 -0.07 -0.24 -0.04 2.70 2.42 1mc7A18 ASP 49 HB2 0.06 0.36 0.02 -0.04 2.71 3.11 1mc7A18 MET 50 H 0.14 0.03 -0.30 -0.55 8.47 7.80 1mc7A18 MET 50 HA 0.14 0.14 0.28 -0.75 4.52 4.33 1mc7A18 MET 50 HB3 0.07 -0.27 0.52 -0.04 2.03 2.31 1mc7A18 MET 50 HG3 0.09 0.04 0.02 -0.04 2.56 2.67 1mc7A18 MET 50 HE3 0.07 -0.04 0.05 -0.04 2.10 2.14 1mc7A18 MET 50 HB2 0.09 0.29 -0.56 -0.04 2.15 1.93 1mc7A18 MET 50 HG2 0.06 -0.14 0.11 -0.04 2.63 2.63 1mc7A18 LEU 51 H 0.09 -0.20 0.14 -0.55 8.37 7.86 1mc7A18 LEU 51 HA 0.05 0.36 0.76 -0.75 4.35 4.76 1mc7A18 LEU 51 HB3 0.04 -0.08 0.23 -0.04 1.64 1.79 1mc7A18 LEU 51 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1mc7A18 LEU 51 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 1mc7A18 LEU 51 HD23 0.03 0.05 -0.05 -0.04 0.89 0.89 1mc7A18 LEU 51 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 1mc7A18 LEU 52 H 0.06 0.46 0.17 -0.55 8.37 8.51 1mc7A18 LEU 52 HA 0.10 0.06 0.82 -0.75 4.35 4.58 1mc7A18 LEU 52 HB3 0.09 0.38 -0.19 -0.04 1.64 1.88 1mc7A18 LEU 52 HG 0.08 -0.03 -0.03 -0.04 1.64 1.62 1mc7A18 LEU 52 HD13 0.05 0.06 -0.10 -0.04 0.93 0.89 1mc7A18 LEU 52 HD23 0.10 -0.04 -0.32 -0.04 0.89 0.60 1mc7A18 LEU 52 HB2 0.10 -0.17 0.15 -0.04 1.64 1.67 1mc7A18 GLN 53 H 0.03 0.44 0.30 -0.55 8.47 8.69 1mc7A18 GLN 53 HA -0.15 -0.04 0.82 -0.75 4.36 4.24 1mc7A18 GLN 53 HB3 -0.06 -0.18 -0.05 -0.04 2.02 1.69 1mc7A18 GLN 53 HG3 -0.02 -0.09 -0.49 -0.04 2.39 1.75 1mc7A18 GLN 53 HE21 0.00 0.00 -0.54 -0.04 6.97 6.40 1mc7A18 GLN 53 HE22 0.01 0.02 -0.26 -0.04 7.69 7.42 1mc7A18 GLN 53 HB2 -0.10 0.43 0.06 -0.04 2.15 2.50 1mc7A18 GLN 53 HG2 0.01 0.06 -0.00 -0.04 2.40 2.42 1mc7A18 VAL 54 H -0.25 0.22 0.03 -0.55 8.24 7.68 1mc7A18 VAL 54 HA -0.04 0.05 0.80 -0.75 4.13 4.18 1mc7A18 VAL 54 HB -0.06 -0.03 -0.09 -0.04 2.12 1.90 1mc7A18 VAL 54 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.71 1mc7A18 VAL 54 HG23 0.03 0.05 -0.16 -0.04 0.95 0.83 1mc7A18 ASN 55 H -0.03 0.20 -0.39 -0.55 8.53 7.76 1mc7A18 ASN 55 HA -0.03 0.15 0.24 -0.75 4.76 4.37 1mc7A18 ASN 55 HB3 -0.05 -0.10 0.06 -0.04 2.79 2.66 1mc7A18 ASN 55 HD21 -0.01 0.13 -0.53 -0.04 7.03 6.58 1mc7A18 ASN 55 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.59 1mc7A18 ASN 55 HB2 -0.03 0.20 -0.20 -0.04 2.88 2.81 1mc7A18 ASP 56 H -0.04 0.09 0.14 -0.55 8.40 8.05 1mc7A18 ASP 56 HA -0.04 0.16 0.52 -0.75 4.63 4.51 1mc7A18 ASP 56 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.67 1mc7A18 ASP 56 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 1mc7A18 VAL 57 H -0.12 0.38 -0.36 -0.55 8.24 7.59 1mc7A18 VAL 57 HA -0.15 0.09 0.65 -0.75 4.13 3.96 1mc7A18 VAL 57 HB -0.27 0.19 0.05 -0.04 2.12 2.04 1mc7A18 VAL 57 HG13 -1.09 -0.09 -0.10 -0.04 0.97 -0.35 1mc7A18 VAL 57 HG23 -0.10 0.00 -0.05 -0.04 0.95 0.76 1mc7A18 ASN 58 H -0.27 0.14 0.02 -0.55 8.53 7.88 1mc7A18 ASN 58 HA -0.17 0.11 0.67 -0.75 4.76 4.61 1mc7A18 ASN 58 HB3 -0.03 -0.05 0.07 -0.04 2.79 2.73 1mc7A18 ASN 58 HD21 -0.04 -0.08 -0.11 -0.04 7.03 6.75 1mc7A18 ASN 58 HD22 -0.04 0.07 -0.19 -0.04 7.74 7.55 1mc7A18 ASN 58 HB2 -0.05 -0.02 0.14 -0.04 2.88 2.92 1mc7A18 PHE 59 H -0.22 0.30 0.15 -0.55 8.34 8.02 1mc7A18 PHE 59 HA 0.01 0.10 0.57 -0.75 4.62 4.55 1mc7A18 PHE 59 HB3 0.01 -0.16 0.29 -0.04 3.06 3.15 1mc7A18 PHE 59 HD2 0.01 0.04 -0.02 -0.04 7.28 7.27 1mc7A18 PHE 59 HE2 0.01 0.03 -0.07 -0.04 7.38 7.30 1mc7A18 PHE 59 HZ 0.01 0.07 -0.10 -0.04 7.32 7.26 1mc7A18 PHE 59 HB2 0.01 0.45 0.35 -0.04 3.15 3.93 1mc7A18 GLU 60 H 0.08 0.65 -0.36 -0.55 8.60 8.43 1mc7A18 GLU 60 HA 0.07 0.09 0.41 -0.75 4.29 4.10 1mc7A18 GLU 60 HB3 0.04 0.05 -0.00 -0.04 1.99 2.03 1mc7A18 GLU 60 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 1mc7A18 GLU 60 HB2 0.04 -0.02 0.17 -0.04 2.09 2.24 1mc7A18 GLU 60 HG2 0.03 -0.11 -0.14 -0.04 2.34 2.08 1mc7A18 ASN 61 H 0.06 0.17 0.07 -0.55 8.53 8.28 1mc7A18 ASN 61 HA 0.04 0.09 0.28 -0.75 4.76 4.42 1mc7A18 ASN 61 HB3 0.04 0.04 -0.08 -0.04 2.79 2.75 1mc7A18 ASN 61 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1mc7A18 ASN 61 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1mc7A18 ASN 61 HB2 0.05 -0.03 0.11 -0.04 2.88 2.96 1mc7A18 MET 62 H 0.10 -0.13 -1.18 -0.55 8.47 6.72 1mc7A18 MET 62 HA 0.01 0.11 0.38 -0.75 4.52 4.27 1mc7A18 MET 62 HB3 0.04 -0.10 0.20 -0.04 2.03 2.13 1mc7A18 MET 62 HG3 -0.07 0.08 -0.00 -0.04 2.56 2.53 1mc7A18 MET 62 HE3 -1.66 -0.00 0.04 -0.04 2.10 0.43 1mc7A18 MET 62 HB2 0.16 -0.14 0.04 -0.04 2.15 2.17 1mc7A18 MET 62 HG2 -0.18 -0.09 -0.01 -0.04 2.63 2.31 1mc7A18 SER 63 H 0.08 0.48 0.19 -0.55 8.46 8.66 1mc7A18 SER 63 HA 0.04 -0.13 0.47 -0.75 4.49 4.12 1mc7A18 SER 63 HB3 0.05 0.22 -0.13 -0.04 3.93 4.03 1mc7A18 SER 63 HB2 0.06 -0.08 0.26 -0.04 3.95 4.15 1mc7A18 ASN 64 H -0.01 -0.06 -0.39 -0.55 8.53 7.52 1mc7A18 ASN 64 HA -0.01 0.32 0.68 -0.75 4.76 5.01 1mc7A18 ASN 64 HB3 -0.04 -0.13 -0.03 -0.04 2.79 2.54 1mc7A18 ASN 64 HD21 -0.01 0.19 0.02 -0.04 7.03 7.18 1mc7A18 ASN 64 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.69 1mc7A18 ASN 64 HB2 -0.04 0.01 -0.04 -0.04 2.88 2.77 1mc7A18 ASP 65 H -0.00 0.15 -0.75 -0.55 8.40 7.25 1mc7A18 ASP 65 HA -0.03 -0.01 0.14 -0.75 4.63 3.98 1mc7A18 ASP 65 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 1mc7A18 ASP 65 HB2 -0.02 0.16 -0.03 -0.04 2.71 2.78 1mc7A18 ASP 66 H -0.03 -0.20 -0.76 -0.55 8.40 6.86 1mc7A18 ASP 66 HA -0.04 0.09 0.43 -0.75 4.63 4.36 1mc7A18 ASP 66 HB3 -0.03 -0.09 0.20 -0.04 2.70 2.73 1mc7A18 ASP 66 HB2 -0.04 0.08 -0.04 -0.04 2.71 2.67 1mc7A18 ALA 67 H -0.03 0.11 0.02 -0.55 8.40 7.95 1mc7A18 ALA 67 HA -0.15 0.17 0.38 -0.75 4.34 3.98 1mc7A18 ALA 67 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1mc7A18 VAL 68 H -0.03 0.05 -0.64 -0.55 8.24 7.08 1mc7A18 VAL 68 HA 0.01 0.03 0.36 -0.75 4.13 3.77 1mc7A18 VAL 68 HB -0.02 0.03 0.01 -0.04 2.12 2.10 1mc7A18 VAL 68 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 1mc7A18 VAL 68 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1mc7A18 ARG 69 H -0.04 0.46 -0.23 -0.55 8.46 8.10 1mc7A18 ARG 69 HA -0.02 0.05 0.26 -0.75 4.34 3.88 1mc7A18 ARG 69 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 1mc7A18 ARG 69 HG3 -0.03 0.01 0.12 -0.04 1.67 1.73 1mc7A18 ARG 69 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1mc7A18 ARG 69 HB2 -0.04 0.01 0.12 -0.04 1.90 1.96 1mc7A18 ARG 69 HG2 -0.05 -0.01 -0.11 -0.04 1.67 1.46 1mc7A18 ARG 69 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 1mc7A18 VAL 70 H -0.09 0.25 -0.85 -0.55 8.24 7.00 1mc7A18 VAL 70 HA -0.04 0.23 0.90 -0.75 4.13 4.47 1mc7A18 VAL 70 HB -0.29 -0.03 0.03 -0.04 2.12 1.79 1mc7A18 VAL 70 HG13 -0.36 -0.02 -0.15 -0.04 0.97 0.40 1mc7A18 VAL 70 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.78 1mc7A18 LEU 71 H -0.01 0.57 0.25 -0.55 8.37 8.64 1mc7A18 LEU 71 HA 0.17 0.04 0.35 -0.75 4.35 4.16 1mc7A18 LEU 71 HB3 0.07 0.02 -0.05 -0.04 1.64 1.63 1mc7A18 LEU 71 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 1mc7A18 LEU 71 HD13 0.30 -0.01 -0.21 -0.04 0.93 0.98 1mc7A18 LEU 71 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1mc7A18 LEU 71 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 1mc7A18 ARG 72 H 0.02 0.88 -0.13 -0.55 8.46 8.68 1mc7A18 ARG 72 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1mc7A18 ARG 72 HB3 0.01 0.09 -0.13 -0.04 1.80 1.74 1mc7A18 ARG 72 HG3 0.03 0.01 0.03 -0.04 1.67 1.71 1mc7A18 ARG 72 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 1mc7A18 ARG 72 HB2 0.02 -0.08 0.01 -0.04 1.90 1.81 1mc7A18 ARG 72 HG2 0.02 0.00 -0.05 -0.04 1.67 1.61 1mc7A18 ARG 72 HD2 0.05 -0.02 0.06 -0.04 3.22 3.27 1mc7A18 GLU 73 H 0.03 0.49 -0.70 -0.55 8.60 7.87 1mc7A18 GLU 73 HA 0.02 0.04 0.47 -0.75 4.29 4.07 1mc7A18 GLU 73 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1mc7A18 GLU 73 HG3 0.04 -0.03 -0.44 -0.04 2.34 1.87 1mc7A18 GLU 73 HB2 0.02 -0.07 0.09 -0.04 2.09 2.08 1mc7A18 GLU 73 HG2 0.06 0.16 -0.14 -0.04 2.34 2.38 1mc7A18 ILE 74 H 0.06 0.34 -0.36 -0.55 8.25 7.73 1mc7A18 ILE 74 HA 0.05 0.25 0.36 -0.75 4.18 4.08 1mc7A18 ILE 74 HB 0.06 -0.09 0.23 -0.04 1.89 2.05 1mc7A18 ILE 74 HG13 0.13 -0.15 0.04 -0.04 1.21 1.18 1mc7A18 ILE 74 HG23 0.04 -0.05 -0.21 -0.04 0.93 0.66 1mc7A18 ILE 74 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 1mc7A18 ILE 74 HG12 0.11 0.05 -0.02 -0.04 1.49 1.59 1mc7A18 VAL 75 H 0.04 0.02 0.04 -0.55 8.24 7.80 1mc7A18 VAL 75 HA 0.03 0.07 0.29 -0.75 4.13 3.77 1mc7A18 VAL 75 HB 0.03 0.03 -0.05 -0.04 2.12 2.09 1mc7A18 VAL 75 HG13 0.03 -0.03 0.05 -0.04 0.97 0.99 1mc7A18 VAL 75 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 1mc7A18 SER 76 H 0.03 0.03 -0.84 -0.55 8.46 7.14 1mc7A18 SER 76 HA 0.02 -0.12 0.31 -0.75 4.49 3.95 1mc7A18 SER 76 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 1mc7A18 SER 76 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 1mc7A18 GLN 77 H 0.02 0.56 -0.12 -0.55 8.47 8.38 1mc7A18 GLN 77 HA 0.01 0.12 0.90 -0.75 4.36 4.62 1mc7A18 GLN 77 HB3 0.01 -0.12 0.19 -0.04 2.02 2.06 1mc7A18 GLN 77 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.19 1mc7A18 GLN 77 HE21 0.00 0.13 0.04 -0.04 6.97 7.11 1mc7A18 GLN 77 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 1mc7A18 GLN 77 HB2 0.01 0.01 0.22 -0.04 2.15 2.36 1mc7A18 GLN 77 HG2 0.01 0.24 -0.44 -0.04 2.40 2.18 1mc7A18 THR 78 H 0.01 -0.05 0.15 -0.55 8.28 7.84 1mc7A18 THR 78 HA 0.01 0.02 0.30 -0.75 4.39 3.97 1mc7A18 THR 78 HB 0.02 -0.13 0.15 -0.04 4.32 4.32 1mc7A18 THR 78 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1mc7A18 GLY 79 H 0.02 -0.02 0.06 -0.55 8.43 7.94 1mc7A18 GLY 79 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1mc7A18 GLY 79 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 1mc7A18 PRO 80 HA 0.01 0.17 0.49 -0.51 4.44 4.60 1mc7A18 PRO 80 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1mc7A18 PRO 80 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1mc7A18 PRO 80 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 1mc7A18 PRO 80 HB2 -0.00 0.12 -0.03 -0.04 2.28 2.33 1mc7A18 PRO 80 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.98 1mc7A18 PRO 80 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 1mc7A18 ILE 81 H 0.01 0.19 0.17 -0.55 8.25 8.07 1mc7A18 ILE 81 HA 0.01 -0.00 0.57 -0.75 4.18 4.01 1mc7A18 ILE 81 HB 0.02 0.24 0.26 -0.04 1.89 2.36 1mc7A18 ILE 81 HG13 0.02 0.09 0.03 -0.04 1.21 1.31 1mc7A18 ILE 81 HG23 0.01 -0.04 -0.02 -0.04 0.93 0.85 1mc7A18 ILE 81 HD13 0.03 -0.02 0.04 -0.04 0.88 0.89 1mc7A18 ILE 81 HG12 0.02 -0.16 0.09 -0.04 1.49 1.40 1mc7A18 SER 82 H 0.01 -0.08 0.25 -0.55 8.46 8.09 1mc7A18 SER 82 HA 0.00 0.05 0.40 -0.75 4.49 4.19 1mc7A18 SER 82 HB3 -0.01 0.00 0.25 -0.04 3.93 4.13 1mc7A18 SER 82 HB2 -0.01 -0.05 -0.33 -0.04 3.95 3.53 1mc7A18 LEU 83 H 0.01 -0.04 0.27 -0.55 8.37 8.07 1mc7A18 LEU 83 HA 0.00 -0.05 0.58 -0.75 4.35 4.13 1mc7A18 LEU 83 HB3 0.02 0.03 0.15 -0.04 1.64 1.80 1mc7A18 LEU 83 HG 0.02 -0.07 0.19 -0.04 1.64 1.74 1mc7A18 LEU 83 HD13 0.01 0.03 0.09 -0.04 0.93 1.02 1mc7A18 LEU 83 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 1mc7A18 LEU 83 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1mc7A18 THR 84 H -0.01 1.15 0.71 -0.55 8.28 9.59 1mc7A18 THR 84 HA -0.00 0.06 0.98 -0.75 4.39 4.68 1mc7A18 THR 84 HB -0.05 -0.21 -0.49 -0.04 4.32 3.53 1mc7A18 THR 84 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 1mc7A18 VAL 85 H 0.01 0.36 0.28 -0.55 8.24 8.34 1mc7A18 VAL 85 HA 0.03 0.22 0.94 -0.75 4.13 4.57 1mc7A18 VAL 85 HB 0.05 0.25 -0.02 -0.04 2.12 2.36 1mc7A18 VAL 85 HG13 0.03 -0.01 -0.50 -0.04 0.97 0.45 1mc7A18 VAL 85 HG23 0.03 0.05 -0.07 -0.04 0.95 0.93 1mc7A18 ALA 86 H 0.04 0.23 0.23 -0.55 8.40 8.35 1mc7A18 ALA 86 HA 0.01 0.14 0.76 -0.75 4.34 4.50 1mc7A18 ALA 86 HB3 0.02 -0.02 0.18 -0.04 1.41 1.56 1mc7A18 LYS 87 H 0.03 0.16 -0.69 -0.55 8.42 7.36 1mc7A18 LYS 87 HA 0.04 0.05 0.25 -0.75 4.32 3.91 1mc7A18 LYS 87 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 1mc7A18 LYS 87 HG3 0.03 -0.21 0.01 -0.04 1.46 1.25 1mc7A18 LYS 87 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1mc7A18 LYS 87 HE3 0.03 0.10 -0.02 -0.04 2.99 3.06 1mc7A18 LYS 87 HB2 0.01 0.03 -0.24 -0.04 1.87 1.62 1mc7A18 LYS 87 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 1mc7A18 LYS 87 HD2 0.02 0.14 0.01 -0.04 1.69 1.82 1mc7A18 LYS 87 HE2 0.05 -0.09 -0.03 -0.04 2.99 2.88 1mc7A18 ALA 88 H 0.08 0.06 -0.15 -0.55 8.40 7.85 1mc7A18 ALA 88 HA 0.18 0.01 0.39 -0.75 4.34 4.17 1mc7A18 ALA 88 HB3 0.18 -0.01 -0.14 -0.04 1.41 1.40 1mc7A18 TRP 89 H 0.00 0.12 0.08 -0.55 7.97 7.62 1mc7A18 TRP 89 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1mc7A18 TRP 89 HB3 -0.01 0.03 0.18 -0.04 3.23 3.38 1mc7A18 TRP 89 HD1 -0.01 0.03 -0.02 -0.04 7.22 7.18 1mc7A18 TRP 89 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1mc7A18 TRP 89 HE3 -0.02 -0.06 -0.23 -0.04 7.59 7.23 1mc7A18 TRP 89 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 1mc7A18 TRP 89 HZ3 -0.04 0.02 -0.03 -0.04 7.13 7.05 1mc7A18 TRP 89 HH2 -0.03 -0.00 -0.02 -0.04 7.19 7.10 1mc7A18 TRP 89 HB2 -0.01 0.17 -0.34 -0.04 3.23 3.00 1mc7A18 ASP 90 H -0.00 0.02 0.02 -0.55 8.40 7.89 1mc7A18 ASP 90 HA 0.05 0.08 0.24 -0.75 4.63 4.24 1mc7A18 ASP 90 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 1mc7A18 ASP 90 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.75 1mc7A18 PRO 91 HA 0.07 0.13 0.49 -0.51 4.44 4.62 1mc7A18 PRO 91 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 1mc7A18 PRO 91 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 1mc7A18 PRO 91 HD3 0.07 0.15 0.03 -0.04 3.65 3.86 1mc7A18 PRO 91 HB2 0.04 -0.01 0.17 -0.04 2.28 2.43 1mc7A18 PRO 91 HG2 0.04 -0.02 0.03 -0.04 2.03 2.03 1mc7A18 PRO 91 HD2 0.04 0.03 0.05 -0.04 3.68 3.76 1mc7A18 THR 92 H 0.04 0.60 -0.22 -0.55 8.28 8.14 1mc7A18 THR 92 HA 0.02 0.02 0.25 -0.75 4.39 3.92 1mc7A18 THR 92 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1mc7A18 THR 92 HG23 0.01 -0.03 -0.32 -0.04 1.22 0.84 1mc7A18 PRO 93 HA 0.01 0.15 0.59 -0.51 4.44 4.69 1mc7A18 PRO 93 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1mc7A18 PRO 93 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1mc7A18 PRO 93 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 1mc7A18 PRO 93 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1mc7A18 PRO 93 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1mc7A18 PRO 93 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1mc7A18 ARG 94 H 0.01 0.23 0.04 -0.55 8.46 8.18 1mc7A18 ARG 94 HA 0.01 0.16 0.73 -0.75 4.34 4.48 1mc7A18 ARG 94 HB3 0.01 0.06 -0.16 -0.04 1.80 1.66 1mc7A18 ARG 94 HG3 0.00 -0.04 0.13 -0.04 1.67 1.73 1mc7A18 ARG 94 HD3 0.00 0.02 -0.18 -0.04 3.22 3.03 1mc7A18 ARG 94 HB2 0.00 -0.00 0.01 -0.04 1.90 1.87 1mc7A18 ARG 94 HG2 0.00 0.00 -0.03 -0.04 1.67 1.60 1mc7A18 ARG 94 HD2 0.00 0.01 -0.18 -0.04 3.22 3.01 1mc7A18 SER 95 H 0.01 0.13 -0.01 -0.55 8.46 8.04 1mc7A18 SER 95 HA 0.00 0.25 0.69 -0.75 4.49 4.68 1mc7A18 SER 95 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 1mc7A18 SER 95 HB2 0.01 0.02 -0.15 -0.04 3.95 3.79