============================================================================= 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 -4.042 3.021 -18.701 -99.200 -91.000 HIS 10 0.900 -6.008 -1.276 -15.586 -99.200 -91.000 PHE 11 1.000 -9.460 4.235 -8.959 -99.200 -91.000 TYR 29 0.840 -3.039 -1.092 9.836 -99.200 -91.000 PHE 59 1.000 4.233 9.876 0.286 -99.200 -91.000 TRP 89 1.040 3.362 -12.622 11.204 -99.200 -91.000 TRP6 89 1.020 4.488 -14.677 11.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mc7A5 THR 1 HA 0.01 -0.20 0.27 -0.75 4.39 3.71 1mc7A5 THR 1 HB -0.01 -0.05 0.22 -0.04 4.32 4.44 1mc7A5 THR 1 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.13 1mc7A5 VAL 2 H 0.00 0.37 0.11 -0.55 8.24 8.18 1mc7A5 VAL 2 HA 0.00 0.12 0.62 -0.75 4.13 4.12 1mc7A5 VAL 2 HB 0.01 -0.09 -0.10 -0.04 2.12 1.89 1mc7A5 VAL 2 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1mc7A5 VAL 2 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 1mc7A5 THR 3 H 0.00 0.19 0.04 -0.55 8.28 7.96 1mc7A5 THR 3 HA -0.00 0.12 0.80 -0.75 4.39 4.56 1mc7A5 THR 3 HB 0.00 -0.03 0.14 -0.04 4.32 4.38 1mc7A5 THR 3 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08 1mc7A5 LEU 4 H -0.00 0.14 0.04 -0.55 8.37 8.00 1mc7A5 LEU 4 HA -0.00 -0.01 0.34 -0.75 4.35 3.92 1mc7A5 LEU 4 HB3 -0.00 0.04 0.11 -0.04 1.64 1.75 1mc7A5 LEU 4 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 1mc7A5 LEU 4 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1mc7A5 LEU 4 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1mc7A5 LEU 4 HB2 -0.00 -0.07 0.17 -0.04 1.64 1.69 1mc7A5 ASN 5 H 0.00 0.21 0.40 -0.55 8.53 8.59 1mc7A5 ASN 5 HA 0.01 -0.02 0.37 -0.75 4.76 4.36 1mc7A5 ASN 5 HB3 0.01 0.25 -0.01 -0.04 2.79 3.00 1mc7A5 ASN 5 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 1mc7A5 ASN 5 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1mc7A5 ASN 5 HB2 0.00 -0.10 -0.17 -0.04 2.88 2.57 1mc7A5 MET 6 H 0.01 0.01 0.13 -0.55 8.47 8.08 1mc7A5 MET 6 HA 0.01 0.20 0.71 -0.75 4.52 4.69 1mc7A5 MET 6 HB3 0.02 0.00 0.01 -0.04 2.03 2.01 1mc7A5 MET 6 HG3 0.01 0.02 0.01 -0.04 2.56 2.56 1mc7A5 MET 6 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1mc7A5 MET 6 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 1mc7A5 MET 6 HG2 0.01 0.01 0.12 -0.04 2.63 2.73 1mc7A5 GLU 7 H 0.02 0.03 0.11 -0.55 8.60 8.22 1mc7A5 GLU 7 HA 0.03 -0.01 0.36 -0.75 4.29 3.91 1mc7A5 GLU 7 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 1mc7A5 GLU 7 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 1mc7A5 GLU 7 HB2 0.03 0.04 -0.49 -0.04 2.09 1.64 1mc7A5 GLU 7 HG2 0.03 -0.02 0.08 -0.04 2.34 2.40 1mc7A5 ARG 8 H 0.06 0.17 0.06 -0.55 8.46 8.20 1mc7A5 ARG 8 HA 0.07 0.20 0.88 -0.75 4.34 4.74 1mc7A5 ARG 8 HB3 0.04 -0.01 0.16 -0.04 1.80 1.96 1mc7A5 ARG 8 HG3 0.05 -0.09 0.04 -0.04 1.67 1.62 1mc7A5 ARG 8 HD3 0.03 -0.13 -0.02 -0.04 3.22 3.06 1mc7A5 ARG 8 HB2 0.04 -0.07 -0.05 -0.04 1.90 1.78 1mc7A5 ARG 8 HG2 0.07 0.05 -0.22 -0.04 1.67 1.53 1mc7A5 ARG 8 HD2 0.03 0.24 -0.05 -0.04 3.22 3.41 1mc7A5 HIS 9 H 0.12 0.20 -0.11 -0.55 8.41 8.08 1mc7A5 HIS 9 HA 0.02 0.09 0.40 -0.75 4.63 4.38 1mc7A5 HIS 9 HB3 -0.02 -0.10 -0.18 -0.04 3.20 2.86 1mc7A5 HIS 9 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 1mc7A5 HIS 9 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.51 1mc7A5 HIS 9 HB2 -0.01 0.23 0.33 -0.04 3.26 3.77 1mc7A5 HIS 10 H 0.20 0.28 0.10 -0.55 8.41 8.44 1mc7A5 HIS 10 HA 0.06 -0.01 0.38 -0.75 4.63 4.32 1mc7A5 HIS 10 HB3 0.01 0.02 -0.06 -0.04 3.20 3.12 1mc7A5 HIS 10 HD2 -0.11 0.01 0.05 -0.04 6.97 6.87 1mc7A5 HIS 10 HE1 -0.03 -0.04 0.04 -0.04 7.75 7.67 1mc7A5 HIS 10 HB2 -0.04 0.01 -0.46 -0.04 3.26 2.74 1mc7A5 PHE 11 H 0.43 0.10 0.15 -0.55 8.34 8.47 1mc7A5 PHE 11 HA 0.07 0.18 0.68 -0.75 4.62 4.80 1mc7A5 PHE 11 HB3 0.06 -0.03 -0.00 -0.04 3.06 3.05 1mc7A5 PHE 11 HD2 0.04 0.00 -0.08 -0.04 7.28 7.19 1mc7A5 PHE 11 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1mc7A5 PHE 11 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 1mc7A5 PHE 11 HB2 0.09 0.04 0.09 -0.04 3.15 3.32 1mc7A5 LEU 12 H -0.93 0.28 0.15 -0.55 8.37 7.32 1mc7A5 LEU 12 HA -0.08 0.04 0.67 -0.75 4.35 4.23 1mc7A5 LEU 12 HB3 -0.15 -0.03 -0.00 -0.04 1.64 1.42 1mc7A5 LEU 12 HG -0.06 0.04 -0.05 -0.04 1.64 1.53 1mc7A5 LEU 12 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.71 1mc7A5 LEU 12 HD23 -0.05 0.04 0.04 -0.04 0.89 0.88 1mc7A5 LEU 12 HB2 -0.11 0.12 -0.31 -0.04 1.64 1.30 1mc7A5 GLY 13 H -0.04 0.10 0.10 -0.55 8.43 8.04 1mc7A5 GLY 13 HA2 -0.08 0.20 0.68 -0.51 4.01 4.30 1mc7A5 GLY 13 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1mc7A5 ILE 14 H -0.12 0.39 0.18 -0.55 8.25 8.15 1mc7A5 ILE 14 HA -0.03 0.23 1.02 -0.75 4.18 4.64 1mc7A5 ILE 14 HB -0.04 0.01 0.09 -0.04 1.89 1.90 1mc7A5 ILE 14 HG13 -0.13 0.05 -0.16 -0.04 1.21 0.93 1mc7A5 ILE 14 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1mc7A5 ILE 14 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.62 1mc7A5 ILE 14 HG12 -0.07 0.00 -0.06 -0.04 1.49 1.32 1mc7A5 SER 15 H -0.03 0.32 0.30 -0.55 8.46 8.50 1mc7A5 SER 15 HA -0.04 0.11 0.69 -0.75 4.49 4.50 1mc7A5 SER 15 HB3 -0.04 0.08 0.02 -0.04 3.93 3.95 1mc7A5 SER 15 HB2 -0.02 -0.00 -0.13 -0.04 3.95 3.75 1mc7A5 ILE 16 H -0.06 0.17 0.21 -0.55 8.25 8.03 1mc7A5 ILE 16 HA -0.11 0.18 1.01 -0.75 4.18 4.51 1mc7A5 ILE 16 HB -0.08 0.03 0.02 -0.04 1.89 1.82 1mc7A5 ILE 16 HG13 -0.06 0.07 -0.01 -0.04 1.21 1.17 1mc7A5 ILE 16 HG23 -0.02 0.08 -0.20 -0.04 0.93 0.75 1mc7A5 ILE 16 HD13 -0.05 0.01 -0.31 -0.04 0.88 0.49 1mc7A5 ILE 16 HG12 -0.03 -0.11 -0.06 -0.04 1.49 1.25 1mc7A5 VAL 17 H -0.31 0.37 0.30 -0.55 8.24 8.05 1mc7A5 VAL 17 HA -0.19 0.10 0.55 -0.75 4.13 3.84 1mc7A5 VAL 17 HB -0.25 0.08 -0.12 -0.04 2.12 1.78 1mc7A5 VAL 17 HG13 -1.31 0.02 -0.21 -0.04 0.97 -0.57 1mc7A5 VAL 17 HG23 -0.14 0.06 0.16 -0.04 0.95 1.00 1mc7A5 GLY 18 H -0.12 0.25 0.19 -0.55 8.43 8.20 1mc7A5 GLY 18 HA2 0.09 0.12 0.82 -0.51 4.01 4.54 1mc7A5 GLY 18 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 1mc7A5 GLN 19 H 0.11 0.09 0.03 -0.55 8.47 8.16 1mc7A5 GLN 19 HA 0.09 0.09 0.39 -0.75 4.36 4.18 1mc7A5 GLN 19 HB3 0.08 0.02 -0.14 -0.04 2.02 1.94 1mc7A5 GLN 19 HG3 0.13 0.04 0.07 -0.04 2.39 2.59 1mc7A5 GLN 19 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1mc7A5 GLN 19 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1mc7A5 GLN 19 HB2 0.29 0.10 -0.47 -0.04 2.15 2.03 1mc7A5 GLN 19 HG2 0.10 -0.01 0.19 -0.04 2.40 2.63 1mc7A5 SER 20 H 0.09 0.13 0.02 -0.55 8.46 8.15 1mc7A5 SER 20 HA 0.04 0.04 0.32 -0.75 4.49 4.14 1mc7A5 SER 20 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 1mc7A5 SER 20 HB2 0.03 0.13 0.42 -0.04 3.95 4.49 1mc7A5 ASN 21 H 0.03 0.63 0.04 -0.55 8.53 8.68 1mc7A5 ASN 21 HA 0.02 0.01 0.32 -0.75 4.76 4.35 1mc7A5 ASN 21 HB3 0.00 0.11 0.10 -0.04 2.79 2.96 1mc7A5 ASN 21 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1mc7A5 ASN 21 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1mc7A5 ASN 21 HB2 0.01 -0.09 -0.24 -0.04 2.88 2.52 1mc7A5 ASP 22 H 0.01 0.16 -0.16 -0.55 8.40 7.87 1mc7A5 ASP 22 HA 0.01 0.04 0.35 -0.75 4.63 4.27 1mc7A5 ASP 22 HB3 0.01 0.07 -0.26 -0.04 2.70 2.47 1mc7A5 ASP 22 HB2 0.01 0.29 -0.37 -0.04 2.71 2.60 1mc7A5 ARG 23 H 0.00 0.17 0.05 -0.55 8.46 8.13 1mc7A5 ARG 23 HA 0.01 0.00 0.43 -0.75 4.34 4.02 1mc7A5 ARG 23 HB3 0.00 0.07 0.14 -0.04 1.80 1.98 1mc7A5 ARG 23 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1mc7A5 ARG 23 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1mc7A5 ARG 23 HB2 0.00 -0.01 0.18 -0.04 1.90 2.03 1mc7A5 ARG 23 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1mc7A5 ARG 23 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1mc7A5 GLY 24 H 0.01 0.19 0.32 -0.55 8.43 8.41 1mc7A5 GLY 24 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1mc7A5 GLY 24 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 1mc7A5 ASP 25 H 0.02 0.05 -0.15 -0.55 8.40 7.76 1mc7A5 ASP 25 HA 0.01 -0.00 0.34 -0.75 4.63 4.22 1mc7A5 ASP 25 HB3 0.01 -0.02 -0.46 -0.04 2.70 2.18 1mc7A5 ASP 25 HB2 0.01 0.20 0.37 -0.04 2.71 3.25 1mc7A5 GLY 26 H 0.02 0.32 0.17 -0.55 8.43 8.41 1mc7A5 GLY 26 HA2 0.02 0.18 0.38 -0.51 4.01 4.08 1mc7A5 GLY 26 HA3 0.04 -0.09 0.41 -0.51 4.01 3.86 1mc7A5 GLY 27 H 0.08 0.17 0.05 -0.55 8.43 8.18 1mc7A5 GLY 27 HA2 0.06 0.08 0.68 -0.51 4.01 4.32 1mc7A5 GLY 27 HA3 0.06 0.12 0.31 -0.51 4.01 3.99 1mc7A5 ILE 28 H 0.07 0.08 0.16 -0.55 8.25 8.01 1mc7A5 ILE 28 HA 0.11 0.13 0.59 -0.75 4.18 4.25 1mc7A5 ILE 28 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 1mc7A5 ILE 28 HG13 0.00 -0.34 0.01 -0.04 1.21 0.85 1mc7A5 ILE 28 HG23 -0.07 -0.03 -0.00 -0.04 0.93 0.79 1mc7A5 ILE 28 HD13 0.01 0.06 -0.07 -0.04 0.88 0.84 1mc7A5 ILE 28 HG12 0.04 0.08 0.18 -0.04 1.49 1.75 1mc7A5 TYR 29 H -0.25 0.48 0.33 -0.55 8.29 8.31 1mc7A5 TYR 29 HA 0.02 -0.07 0.89 -0.75 4.56 4.65 1mc7A5 TYR 29 HB3 0.02 0.14 -0.06 -0.04 2.98 3.05 1mc7A5 TYR 29 HD2 0.02 0.17 -0.28 -0.04 7.15 7.02 1mc7A5 TYR 29 HE2 0.01 -0.07 -0.30 -0.04 6.85 6.46 1mc7A5 TYR 29 HB2 0.02 0.18 0.21 -0.04 3.06 3.44 1mc7A5 ILE 30 H 0.10 -0.26 0.28 -0.55 8.25 7.82 1mc7A5 ILE 30 HA -0.04 0.10 0.73 -0.75 4.18 4.21 1mc7A5 ILE 30 HB 0.04 -0.14 0.24 -0.04 1.89 1.99 1mc7A5 ILE 30 HG13 -0.01 0.05 0.18 -0.04 1.21 1.40 1mc7A5 ILE 30 HG23 0.06 0.00 0.06 -0.04 0.93 1.01 1mc7A5 ILE 30 HD13 -0.01 -0.06 0.00 -0.04 0.88 0.76 1mc7A5 ILE 30 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1mc7A5 GLY 31 H -0.09 0.31 0.04 -0.55 8.43 8.14 1mc7A5 GLY 31 HA2 -0.12 0.04 0.27 -0.51 4.01 3.69 1mc7A5 GLY 31 HA3 -0.07 -0.01 0.13 -0.51 4.01 3.55 1mc7A5 SER 32 H -0.01 0.21 -0.04 -0.55 8.46 8.07 1mc7A5 SER 32 HA 0.03 0.10 0.21 -0.75 4.49 4.07 1mc7A5 SER 32 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 1mc7A5 SER 32 HB2 0.01 -0.08 -0.38 -0.04 3.95 3.46 1mc7A5 ILE 33 H 0.01 0.29 0.01 -0.55 8.25 8.01 1mc7A5 ILE 33 HA -0.01 0.17 1.00 -0.75 4.18 4.59 1mc7A5 ILE 33 HB 0.00 0.14 -0.03 -0.04 1.89 1.96 1mc7A5 ILE 33 HG13 -0.00 0.02 -0.10 -0.04 1.21 1.08 1mc7A5 ILE 33 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1mc7A5 ILE 33 HD13 0.02 0.01 -0.48 -0.04 0.88 0.39 1mc7A5 ILE 33 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 1mc7A5 MET 34 H -0.01 0.36 0.19 -0.55 8.47 8.47 1mc7A5 MET 34 HA 0.00 0.12 0.29 -0.75 4.52 4.18 1mc7A5 MET 34 HB3 0.01 -0.03 0.05 -0.04 2.03 2.01 1mc7A5 MET 34 HG3 0.01 0.14 0.23 -0.04 2.56 2.90 1mc7A5 MET 34 HE3 0.02 0.02 0.01 -0.04 2.10 2.10 1mc7A5 MET 34 HB2 -0.00 -0.14 0.21 -0.04 2.15 2.17 1mc7A5 MET 34 HG2 0.01 0.04 0.09 -0.04 2.63 2.73 1mc7A5 LYS 35 H -0.00 -0.13 -0.79 -0.55 8.42 6.93 1mc7A5 LYS 35 HA -0.01 -0.05 0.15 -0.75 4.32 3.67 1mc7A5 LYS 35 HB3 -0.00 0.10 0.21 -0.04 1.79 2.06 1mc7A5 LYS 35 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.47 1mc7A5 LYS 35 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1mc7A5 LYS 35 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1mc7A5 LYS 35 HB2 -0.00 0.18 -0.21 -0.04 1.87 1.80 1mc7A5 LYS 35 HG2 -0.00 0.02 0.13 -0.04 1.46 1.56 1mc7A5 LYS 35 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1mc7A5 LYS 35 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1mc7A5 GLY 36 H -0.00 -0.17 -0.41 -0.55 8.43 7.30 1mc7A5 GLY 36 HA2 -0.00 0.24 0.33 -0.51 4.01 4.07 1mc7A5 GLY 36 HA3 -0.00 -0.12 0.34 -0.51 4.01 3.71 1mc7A5 GLY 37 H -0.01 -0.00 0.16 -0.55 8.43 8.02 1mc7A5 GLY 37 HA2 -0.01 0.31 0.80 -0.51 4.01 4.60 1mc7A5 GLY 37 HA3 -0.02 0.12 0.29 -0.51 4.01 3.89 1mc7A5 ALA 38 H -0.03 -0.13 0.09 -0.55 8.40 7.78 1mc7A5 ALA 38 HA -0.06 0.32 0.66 -0.75 4.34 4.51 1mc7A5 ALA 38 HB3 -0.06 0.04 0.15 -0.04 1.41 1.50 1mc7A5 VAL 39 H -0.03 0.07 0.08 -0.55 8.24 7.82 1mc7A5 VAL 39 HA -0.02 0.21 0.39 -0.75 4.13 3.96 1mc7A5 VAL 39 HB -0.02 -0.11 0.01 -0.04 2.12 1.96 1mc7A5 VAL 39 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 1mc7A5 VAL 39 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1mc7A5 ALA 40 H -0.02 -0.18 -0.69 -0.55 8.40 6.97 1mc7A5 ALA 40 HA -0.01 0.19 0.37 -0.75 4.34 4.14 1mc7A5 ALA 40 HB3 -0.01 -0.02 -0.48 -0.04 1.41 0.86 1mc7A5 ALA 41 H -0.02 0.00 -0.63 -0.55 8.40 7.21 1mc7A5 ALA 41 HA -0.01 0.07 0.28 -0.75 4.34 3.93 1mc7A5 ALA 41 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1mc7A5 ASP 42 H -0.01 -0.01 -0.89 -0.55 8.40 6.94 1mc7A5 ASP 42 HA -0.01 0.03 0.30 -0.75 4.63 4.20 1mc7A5 ASP 42 HB3 -0.00 -0.02 -0.11 -0.04 2.70 2.52 1mc7A5 ASP 42 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 1mc7A5 GLY 43 H -0.01 0.33 -0.23 -0.55 8.43 7.97 1mc7A5 GLY 43 HA2 -0.01 0.10 0.22 -0.51 4.01 3.82 1mc7A5 GLY 43 HA3 -0.00 -0.05 0.47 -0.51 4.01 3.92 1mc7A5 ARG 44 H -0.00 0.14 -0.00 -0.55 8.46 8.04 1mc7A5 ARG 44 HA -0.01 0.25 1.03 -0.75 4.34 4.86 1mc7A5 ARG 44 HB3 -0.02 0.04 0.24 -0.04 1.80 2.02 1mc7A5 ARG 44 HG3 -0.01 0.04 -0.20 -0.04 1.67 1.46 1mc7A5 ARG 44 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1mc7A5 ARG 44 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.91 1mc7A5 ARG 44 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 1mc7A5 ARG 44 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 1mc7A5 ILE 45 H -0.00 0.13 -0.23 -0.55 8.25 7.60 1mc7A5 ILE 45 HA 0.01 0.04 0.27 -0.75 4.18 3.75 1mc7A5 ILE 45 HB 0.00 -0.05 -0.05 -0.04 1.89 1.75 1mc7A5 ILE 45 HG13 0.00 -0.06 -0.03 -0.04 1.21 1.08 1mc7A5 ILE 45 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1mc7A5 ILE 45 HD13 0.01 0.00 -0.06 -0.04 0.88 0.80 1mc7A5 ILE 45 HG12 0.00 0.07 -0.04 -0.04 1.49 1.48 1mc7A5 GLU 46 H 0.03 0.13 0.16 -0.55 8.60 8.37 1mc7A5 GLU 46 HA 0.02 0.30 0.93 -0.75 4.29 4.78 1mc7A5 GLU 46 HB3 0.03 -0.10 0.06 -0.04 1.99 1.94 1mc7A5 GLU 46 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 1mc7A5 GLU 46 HB2 0.04 0.00 -0.02 -0.04 2.09 2.07 1mc7A5 GLU 46 HG2 -0.00 0.27 -0.13 -0.04 2.34 2.44 1mc7A5 PRO 47 HA 0.10 0.09 0.44 -0.51 4.44 4.57 1mc7A5 PRO 47 HB3 0.10 0.22 -0.08 -0.04 2.02 2.21 1mc7A5 PRO 47 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 1mc7A5 PRO 47 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 1mc7A5 PRO 47 HB2 0.24 0.02 -0.03 -0.04 2.28 2.47 1mc7A5 PRO 47 HG2 0.07 0.02 0.09 -0.04 2.03 2.16 1mc7A5 PRO 47 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1mc7A5 GLY 48 H 0.07 0.19 -0.08 -0.55 8.43 8.05 1mc7A5 GLY 48 HA2 0.02 0.09 0.45 -0.51 4.01 4.06 1mc7A5 GLY 48 HA3 -0.02 0.08 0.27 -0.51 4.01 3.83 1mc7A5 ASP 49 H 0.10 0.19 -1.10 -0.55 8.40 7.04 1mc7A5 ASP 49 HA 0.06 0.12 0.16 -0.75 4.63 4.22 1mc7A5 ASP 49 HB3 0.06 -0.13 -0.15 -0.04 2.70 2.43 1mc7A5 ASP 49 HB2 0.06 0.37 0.06 -0.04 2.71 3.15 1mc7A5 MET 50 H 0.14 0.01 -0.29 -0.55 8.47 7.78 1mc7A5 MET 50 HA 0.14 0.13 0.30 -0.75 4.52 4.33 1mc7A5 MET 50 HB3 0.04 -0.29 0.50 -0.04 2.03 2.24 1mc7A5 MET 50 HG3 0.07 0.04 0.02 -0.04 2.56 2.64 1mc7A5 MET 50 HE3 0.01 0.04 0.01 -0.04 2.10 2.12 1mc7A5 MET 50 HB2 0.05 0.32 -0.54 -0.04 2.15 1.94 1mc7A5 MET 50 HG2 0.04 -0.11 0.10 -0.04 2.63 2.61 1mc7A5 LEU 51 H 0.08 -0.23 0.14 -0.55 8.37 7.81 1mc7A5 LEU 51 HA 0.03 0.34 0.74 -0.75 4.35 4.70 1mc7A5 LEU 51 HB3 0.02 -0.09 0.22 -0.04 1.64 1.75 1mc7A5 LEU 51 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 1mc7A5 LEU 51 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.68 1mc7A5 LEU 51 HD23 0.01 0.05 -0.03 -0.04 0.89 0.88 1mc7A5 LEU 51 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 1mc7A5 LEU 52 H 0.04 0.44 0.23 -0.55 8.37 8.54 1mc7A5 LEU 52 HA 0.08 0.05 0.79 -0.75 4.35 4.52 1mc7A5 LEU 52 HB3 0.07 0.38 -0.21 -0.04 1.64 1.83 1mc7A5 LEU 52 HG 0.06 0.00 -0.03 -0.04 1.64 1.63 1mc7A5 LEU 52 HD13 0.03 0.02 -0.27 -0.04 0.93 0.67 1mc7A5 LEU 52 HD23 0.10 -0.08 -0.20 -0.04 0.89 0.67 1mc7A5 LEU 52 HB2 0.07 -0.20 0.11 -0.04 1.64 1.58 1mc7A5 GLN 53 H 0.02 0.42 0.33 -0.55 8.47 8.70 1mc7A5 GLN 53 HA -0.10 -0.04 0.83 -0.75 4.36 4.30 1mc7A5 GLN 53 HB3 -0.06 -0.19 -0.02 -0.04 2.02 1.71 1mc7A5 GLN 53 HG3 -0.02 -0.09 -0.46 -0.04 2.39 1.77 1mc7A5 GLN 53 HE21 -0.00 -0.07 -0.58 -0.04 6.97 6.27 1mc7A5 GLN 53 HE22 -0.00 0.03 -0.23 -0.04 7.69 7.44 1mc7A5 GLN 53 HB2 -0.10 0.43 0.10 -0.04 2.15 2.54 1mc7A5 GLN 53 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 1mc7A5 VAL 54 H -0.22 0.26 0.04 -0.55 8.24 7.77 1mc7A5 VAL 54 HA -0.04 0.05 0.77 -0.75 4.13 4.16 1mc7A5 VAL 54 HB -0.04 -0.04 -0.09 -0.04 2.12 1.90 1mc7A5 VAL 54 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.67 1mc7A5 VAL 54 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 1mc7A5 ASN 55 H -0.03 0.25 -0.36 -0.55 8.53 7.84 1mc7A5 ASN 55 HA -0.03 0.15 0.24 -0.75 4.76 4.37 1mc7A5 ASN 55 HB3 -0.05 -0.10 0.05 -0.04 2.79 2.65 1mc7A5 ASN 55 HD21 -0.01 0.12 -0.52 -0.04 7.03 6.58 1mc7A5 ASN 55 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 1mc7A5 ASN 55 HB2 -0.03 0.20 -0.24 -0.04 2.88 2.78 1mc7A5 ASP 56 H -0.04 0.09 0.15 -0.55 8.40 8.04 1mc7A5 ASP 56 HA -0.05 0.14 0.45 -0.75 4.63 4.42 1mc7A5 ASP 56 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.72 1mc7A5 ASP 56 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 1mc7A5 VAL 57 H -0.12 0.28 -0.33 -0.55 8.24 7.52 1mc7A5 VAL 57 HA -0.20 0.05 0.60 -0.75 4.13 3.83 1mc7A5 VAL 57 HB -0.26 0.18 0.05 -0.04 2.12 2.05 1mc7A5 VAL 57 HG13 -1.21 -0.11 -0.10 -0.04 0.97 -0.50 1mc7A5 VAL 57 HG23 -0.14 -0.00 -0.05 -0.04 0.95 0.72 1mc7A5 ASN 58 H -0.31 0.14 0.04 -0.55 8.53 7.85 1mc7A5 ASN 58 HA -0.18 0.13 0.75 -0.75 4.76 4.70 1mc7A5 ASN 58 HB3 -0.08 0.20 -0.16 -0.04 2.79 2.71 1mc7A5 ASN 58 HD21 -0.02 0.04 0.03 -0.04 7.03 7.03 1mc7A5 ASN 58 HD22 -0.02 0.01 0.06 -0.04 7.74 7.74 1mc7A5 ASN 58 HB2 -0.04 -0.05 0.07 -0.04 2.88 2.82 1mc7A5 PHE 59 H -0.22 0.29 0.12 -0.55 8.34 7.98 1mc7A5 PHE 59 HA 0.00 0.11 0.58 -0.75 4.62 4.56 1mc7A5 PHE 59 HB3 0.00 -0.13 0.27 -0.04 3.06 3.16 1mc7A5 PHE 59 HD2 0.00 0.04 -0.02 -0.04 7.28 7.26 1mc7A5 PHE 59 HE2 0.00 0.03 -0.08 -0.04 7.38 7.29 1mc7A5 PHE 59 HZ 0.00 0.06 -0.09 -0.04 7.32 7.26 1mc7A5 PHE 59 HB2 0.00 0.37 0.32 -0.04 3.15 3.80 1mc7A5 GLU 60 H 0.06 0.54 -0.51 -0.55 8.60 8.14 1mc7A5 GLU 60 HA 0.06 0.08 0.38 -0.75 4.29 4.06 1mc7A5 GLU 60 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 1mc7A5 GLU 60 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 1mc7A5 GLU 60 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 1mc7A5 GLU 60 HG2 0.02 0.07 0.00 -0.04 2.34 2.38 1mc7A5 ASN 61 H 0.05 0.16 0.07 -0.55 8.53 8.26 1mc7A5 ASN 61 HA 0.03 0.08 0.26 -0.75 4.76 4.38 1mc7A5 ASN 61 HB3 0.04 0.04 -0.11 -0.04 2.79 2.71 1mc7A5 ASN 61 HD21 0.02 -0.01 -0.01 -0.04 7.03 7.00 1mc7A5 ASN 61 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1mc7A5 ASN 61 HB2 0.04 -0.04 0.10 -0.04 2.88 2.94 1mc7A5 MET 62 H 0.09 -0.13 -1.16 -0.55 8.47 6.71 1mc7A5 MET 62 HA 0.02 0.05 0.30 -0.75 4.52 4.13 1mc7A5 MET 62 HB3 0.04 -0.16 0.20 -0.04 2.03 2.07 1mc7A5 MET 62 HG3 -0.04 0.06 -0.00 -0.04 2.56 2.53 1mc7A5 MET 62 HE3 -1.43 -0.00 0.04 -0.04 2.10 0.66 1mc7A5 MET 62 HB2 0.15 -0.08 0.03 -0.04 2.15 2.21 1mc7A5 MET 62 HG2 -0.14 -0.09 0.00 -0.04 2.63 2.37 1mc7A5 SER 63 H 0.07 0.44 0.20 -0.55 8.46 8.63 1mc7A5 SER 63 HA 0.03 -0.14 0.44 -0.75 4.49 4.07 1mc7A5 SER 63 HB3 0.04 0.27 -0.21 -0.04 3.93 3.98 1mc7A5 SER 63 HB2 0.05 -0.04 0.18 -0.04 3.95 4.09 1mc7A5 ASN 64 H -0.01 -0.02 -0.35 -0.55 8.53 7.60 1mc7A5 ASN 64 HA -0.01 0.33 0.65 -0.75 4.76 4.98 1mc7A5 ASN 64 HB3 -0.04 -0.14 -0.05 -0.04 2.79 2.52 1mc7A5 ASN 64 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 1mc7A5 ASN 64 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1mc7A5 ASN 64 HB2 -0.03 0.03 -0.06 -0.04 2.88 2.77 1mc7A5 ASP 65 H -0.00 0.12 -0.77 -0.55 8.40 7.20 1mc7A5 ASP 65 HA -0.04 -0.02 0.11 -0.75 4.63 3.93 1mc7A5 ASP 65 HB3 -0.02 0.16 0.01 -0.04 2.70 2.82 1mc7A5 ASP 65 HB2 -0.01 0.05 -0.20 -0.04 2.71 2.51 1mc7A5 ASP 66 H -0.03 -0.19 -0.77 -0.55 8.40 6.86 1mc7A5 ASP 66 HA -0.04 0.10 0.43 -0.75 4.63 4.37 1mc7A5 ASP 66 HB3 -0.03 0.24 -0.12 -0.04 2.70 2.75 1mc7A5 ASP 66 HB2 -0.03 -0.07 0.20 -0.04 2.71 2.76 1mc7A5 ALA 67 H -0.04 0.11 0.01 -0.55 8.40 7.94 1mc7A5 ALA 67 HA -0.13 0.17 0.38 -0.75 4.34 4.00 1mc7A5 ALA 67 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1mc7A5 VAL 68 H -0.04 0.04 -0.65 -0.55 8.24 7.04 1mc7A5 VAL 68 HA -0.01 0.03 0.36 -0.75 4.13 3.75 1mc7A5 VAL 68 HB -0.03 0.02 0.02 -0.04 2.12 2.09 1mc7A5 VAL 68 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.78 1mc7A5 VAL 68 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1mc7A5 ARG 69 H -0.05 0.43 -0.20 -0.55 8.46 8.09 1mc7A5 ARG 69 HA -0.02 0.05 0.26 -0.75 4.34 3.87 1mc7A5 ARG 69 HB3 -0.07 0.03 0.02 -0.04 1.80 1.74 1mc7A5 ARG 69 HG3 -0.03 0.01 0.10 -0.04 1.67 1.71 1mc7A5 ARG 69 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1mc7A5 ARG 69 HB2 -0.04 0.02 0.12 -0.04 1.90 1.96 1mc7A5 ARG 69 HG2 -0.05 -0.00 -0.10 -0.04 1.67 1.48 1mc7A5 ARG 69 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 1mc7A5 VAL 70 H -0.10 0.27 -0.84 -0.55 8.24 7.02 1mc7A5 VAL 70 HA -0.06 0.21 0.89 -0.75 4.13 4.42 1mc7A5 VAL 70 HB -0.30 -0.03 0.05 -0.04 2.12 1.80 1mc7A5 VAL 70 HG13 -0.49 -0.02 -0.14 -0.04 0.97 0.28 1mc7A5 VAL 70 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.73 1mc7A5 LEU 71 H -0.03 0.56 0.25 -0.55 8.37 8.60 1mc7A5 LEU 71 HA 0.13 0.04 0.35 -0.75 4.35 4.11 1mc7A5 LEU 71 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 1mc7A5 LEU 71 HG 0.08 0.00 -0.01 -0.04 1.64 1.68 1mc7A5 LEU 71 HD13 0.17 -0.00 -0.22 -0.04 0.93 0.83 1mc7A5 LEU 71 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 1mc7A5 LEU 71 HB2 0.06 0.03 -0.05 -0.04 1.64 1.63 1mc7A5 ARG 72 H 0.00 0.92 -0.12 -0.55 8.46 8.72 1mc7A5 ARG 72 HA 0.00 -0.01 0.33 -0.75 4.34 3.92 1mc7A5 ARG 72 HB3 0.02 0.10 -0.14 -0.04 1.80 1.73 1mc7A5 ARG 72 HG3 0.05 -0.04 0.02 -0.04 1.67 1.67 1mc7A5 ARG 72 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 1mc7A5 ARG 72 HB2 0.01 -0.08 -0.01 -0.04 1.90 1.78 1mc7A5 ARG 72 HG2 0.07 -0.00 0.09 -0.04 1.67 1.79 1mc7A5 ARG 72 HD2 0.07 -0.03 -0.03 -0.04 3.22 3.18 1mc7A5 GLU 73 H 0.02 0.53 -0.73 -0.55 8.60 7.87 1mc7A5 GLU 73 HA 0.03 0.04 0.49 -0.75 4.29 4.09 1mc7A5 GLU 73 HB3 0.01 0.02 0.18 -0.04 1.99 2.15 1mc7A5 GLU 73 HG3 0.04 -0.02 -0.45 -0.04 2.34 1.87 1mc7A5 GLU 73 HB2 0.02 -0.08 0.10 -0.04 2.09 2.08 1mc7A5 GLU 73 HG2 0.05 0.14 -0.13 -0.04 2.34 2.37 1mc7A5 ILE 74 H 0.05 0.36 -0.28 -0.55 8.25 7.83 1mc7A5 ILE 74 HA 0.05 0.29 0.40 -0.75 4.18 4.16 1mc7A5 ILE 74 HB 0.04 -0.10 0.23 -0.04 1.89 2.03 1mc7A5 ILE 74 HG13 0.12 -0.15 0.04 -0.04 1.21 1.17 1mc7A5 ILE 74 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.69 1mc7A5 ILE 74 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.82 1mc7A5 ILE 74 HG12 0.10 0.06 0.01 -0.04 1.49 1.61 1mc7A5 VAL 75 H 0.03 0.04 0.04 -0.55 8.24 7.80 1mc7A5 VAL 75 HA 0.05 0.05 0.27 -0.75 4.13 3.75 1mc7A5 VAL 75 HB 0.07 -0.00 -0.03 -0.04 2.12 2.11 1mc7A5 VAL 75 HG13 0.02 -0.03 0.08 -0.04 0.97 0.99 1mc7A5 VAL 75 HG23 -0.03 -0.04 0.04 -0.04 0.95 0.88 1mc7A5 SER 76 H 0.06 0.04 -0.84 -0.55 8.46 7.17 1mc7A5 SER 76 HA 0.11 -0.12 0.32 -0.75 4.49 4.04 1mc7A5 SER 76 HB3 0.05 -0.02 0.13 -0.04 3.93 4.04 1mc7A5 SER 76 HB2 0.08 -0.01 0.14 -0.04 3.95 4.12 1mc7A5 GLN 77 H 0.04 0.59 -0.08 -0.55 8.47 8.47 1mc7A5 GLN 77 HA 0.03 0.11 0.90 -0.75 4.36 4.64 1mc7A5 GLN 77 HB3 0.02 -0.12 0.20 -0.04 2.02 2.07 1mc7A5 GLN 77 HG3 0.02 -0.04 -0.12 -0.04 2.39 2.21 1mc7A5 GLN 77 HE21 0.01 0.11 0.05 -0.04 6.97 7.11 1mc7A5 GLN 77 HE22 0.00 -0.07 0.02 -0.04 7.69 7.61 1mc7A5 GLN 77 HB2 0.02 0.01 0.23 -0.04 2.15 2.37 1mc7A5 GLN 77 HG2 0.02 0.23 -0.44 -0.04 2.40 2.18 1mc7A5 THR 78 H 0.02 -0.05 0.15 -0.55 8.28 7.85 1mc7A5 THR 78 HA 0.02 0.01 0.30 -0.75 4.39 3.97 1mc7A5 THR 78 HB 0.02 -0.13 0.14 -0.04 4.32 4.31 1mc7A5 THR 78 HG23 0.02 -0.01 0.08 -0.04 1.22 1.26 1mc7A5 GLY 79 H 0.03 -0.02 0.06 -0.55 8.43 7.95 1mc7A5 GLY 79 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 1mc7A5 GLY 79 HA3 0.04 0.06 0.43 -0.51 4.01 4.03 1mc7A5 PRO 80 HA 0.02 0.14 0.49 -0.51 4.44 4.57 1mc7A5 PRO 80 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1mc7A5 PRO 80 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1mc7A5 PRO 80 HD3 0.01 0.06 0.17 -0.04 3.65 3.85 1mc7A5 PRO 80 HB2 0.00 0.12 -0.05 -0.04 2.28 2.32 1mc7A5 PRO 80 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1mc7A5 PRO 80 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 1mc7A5 ILE 81 H 0.02 0.13 0.12 -0.55 8.25 7.97 1mc7A5 ILE 81 HA 0.01 0.01 0.55 -0.75 4.18 4.01 1mc7A5 ILE 81 HB 0.03 0.02 0.15 -0.04 1.89 2.06 1mc7A5 ILE 81 HG13 0.03 0.09 -0.05 -0.04 1.21 1.24 1mc7A5 ILE 81 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1mc7A5 ILE 81 HD13 0.06 0.03 0.06 -0.04 0.88 0.98 1mc7A5 ILE 81 HG12 0.02 -0.10 0.07 -0.04 1.49 1.44 1mc7A5 SER 82 H 0.00 -0.07 0.23 -0.55 8.46 8.08 1mc7A5 SER 82 HA -0.00 0.08 0.36 -0.75 4.49 4.17 1mc7A5 SER 82 HB3 -0.01 -0.02 0.23 -0.04 3.93 4.09 1mc7A5 SER 82 HB2 -0.01 -0.05 -0.38 -0.04 3.95 3.48 1mc7A5 LEU 83 H -0.00 -0.01 0.27 -0.55 8.37 8.08 1mc7A5 LEU 83 HA -0.01 -0.02 0.57 -0.75 4.35 4.14 1mc7A5 LEU 83 HB3 -0.00 0.01 0.15 -0.04 1.64 1.76 1mc7A5 LEU 83 HG -0.01 -0.08 0.20 -0.04 1.64 1.72 1mc7A5 LEU 83 HD13 -0.00 0.06 0.14 -0.04 0.93 1.08 1mc7A5 LEU 83 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1mc7A5 LEU 83 HB2 -0.00 0.07 0.04 -0.04 1.64 1.70 1mc7A5 THR 84 H -0.01 1.09 0.62 -0.55 8.28 9.43 1mc7A5 THR 84 HA -0.01 0.05 0.95 -0.75 4.39 4.63 1mc7A5 THR 84 HB -0.04 -0.16 -0.38 -0.04 4.32 3.69 1mc7A5 THR 84 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1mc7A5 VAL 85 H 0.00 0.32 0.27 -0.55 8.24 8.28 1mc7A5 VAL 85 HA 0.02 0.24 1.02 -0.75 4.13 4.66 1mc7A5 VAL 85 HB 0.03 0.29 -0.05 -0.04 2.12 2.36 1mc7A5 VAL 85 HG13 0.02 -0.04 -0.66 -0.04 0.97 0.25 1mc7A5 VAL 85 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 1mc7A5 ALA 86 H 0.02 0.25 0.24 -0.55 8.40 8.36 1mc7A5 ALA 86 HA 0.00 0.14 0.75 -0.75 4.34 4.48 1mc7A5 ALA 86 HB3 0.01 -0.02 0.18 -0.04 1.41 1.54 1mc7A5 LYS 87 H 0.02 0.13 -0.68 -0.55 8.42 7.33 1mc7A5 LYS 87 HA 0.03 0.04 0.25 -0.75 4.32 3.88 1mc7A5 LYS 87 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.76 1mc7A5 LYS 87 HG3 0.03 -0.27 0.04 -0.04 1.46 1.22 1mc7A5 LYS 87 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 1mc7A5 LYS 87 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 1mc7A5 LYS 87 HB2 0.00 0.03 -0.23 -0.04 1.87 1.64 1mc7A5 LYS 87 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1mc7A5 LYS 87 HD2 0.02 0.16 0.02 -0.04 1.69 1.85 1mc7A5 LYS 87 HE2 0.06 -0.17 -0.10 -0.04 2.99 2.74 1mc7A5 ALA 88 H 0.05 0.02 -0.13 -0.55 8.40 7.79 1mc7A5 ALA 88 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1mc7A5 ALA 88 HB3 0.05 -0.04 -0.10 -0.04 1.41 1.29 1mc7A5 TRP 89 H -0.01 0.11 0.09 -0.55 7.97 7.61 1mc7A5 TRP 89 HA -0.01 0.02 0.31 -0.75 4.62 4.18 1mc7A5 TRP 89 HB3 -0.01 0.02 0.27 -0.04 3.23 3.46 1mc7A5 TRP 89 HD1 -0.03 -0.00 -0.07 -0.04 7.22 7.08 1mc7A5 TRP 89 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.11 1mc7A5 TRP 89 HE3 -0.01 0.12 -0.26 -0.04 7.59 7.39 1mc7A5 TRP 89 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 1mc7A5 TRP 89 HZ3 -0.01 0.04 -0.06 -0.04 7.13 7.06 1mc7A5 TRP 89 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1mc7A5 TRP 89 HB2 -0.02 0.08 -0.48 -0.04 3.23 2.77 1mc7A5 ASP 90 H 0.10 -0.00 0.05 -0.55 8.40 8.00 1mc7A5 ASP 90 HA 0.10 0.03 0.26 -0.75 4.63 4.27 1mc7A5 ASP 90 HB3 0.09 0.09 0.06 -0.04 2.70 2.90 1mc7A5 ASP 90 HB2 0.06 -0.10 0.16 -0.04 2.71 2.78 1mc7A5 PRO 91 HA 0.06 0.09 0.48 -0.51 4.44 4.56 1mc7A5 PRO 91 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1mc7A5 PRO 91 HG3 0.05 0.01 0.02 -0.04 2.03 2.07 1mc7A5 PRO 91 HD3 0.11 0.16 -0.04 -0.04 3.65 3.84 1mc7A5 PRO 91 HB2 0.01 -0.12 0.17 -0.04 2.28 2.30 1mc7A5 PRO 91 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.00 1mc7A5 PRO 91 HD2 0.07 0.03 0.09 -0.04 3.68 3.82 1mc7A5 THR 92 H 0.01 0.06 0.13 -0.55 8.28 7.93 1mc7A5 THR 92 HA 0.02 0.10 0.36 -0.75 4.39 4.12 1mc7A5 THR 92 HB 0.00 -0.02 0.13 -0.04 4.32 4.40 1mc7A5 THR 92 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1mc7A5 PRO 93 HA 0.02 0.19 0.47 -0.51 4.44 4.61 1mc7A5 PRO 93 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1mc7A5 PRO 93 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1mc7A5 PRO 93 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1mc7A5 PRO 93 HB2 0.01 0.01 0.17 -0.04 2.28 2.44 1mc7A5 PRO 93 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 1mc7A5 PRO 93 HD2 0.01 0.02 0.10 -0.04 3.68 3.78 1mc7A5 ARG 94 H 0.01 0.69 -0.31 -0.55 8.46 8.30 1mc7A5 ARG 94 HA 0.01 0.03 0.22 -0.75 4.34 3.85 1mc7A5 ARG 94 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1mc7A5 ARG 94 HG3 0.01 0.07 0.01 -0.04 1.67 1.72 1mc7A5 ARG 94 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 1mc7A5 ARG 94 HB2 0.01 0.00 0.16 -0.04 1.90 2.03 1mc7A5 ARG 94 HG2 0.01 -0.10 -0.79 -0.04 1.67 0.75 1mc7A5 ARG 94 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 1mc7A5 SER 95 H 0.01 -0.02 -0.50 -0.55 8.46 7.39 1mc7A5 SER 95 HA 0.00 0.14 0.06 -0.75 4.49 3.94 1mc7A5 SER 95 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.85 1mc7A5 SER 95 HB2 0.00 0.02 0.02 -0.04 3.95 3.95