============================================================================= 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 -5.019 -0.747 -15.958 -99.200 -91.000 HIS 10 0.900 -7.637 6.962 -11.523 -99.200 -91.000 PHE 11 1.000 -8.782 -1.137 -13.388 -99.200 -91.000 TYR 29 0.840 -3.024 -1.063 10.040 -99.200 -91.000 PHE 59 1.000 4.164 9.518 0.297 -99.200 -91.000 TRP 89 1.040 3.457 -13.805 10.412 -99.200 -91.000 TRP6 89 1.020 2.207 -15.332 9.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mc7A4 THR 1 HA 0.01 -0.24 0.29 -0.75 4.39 3.71 1mc7A4 THR 1 HB 0.00 -0.04 0.19 -0.04 4.32 4.44 1mc7A4 THR 1 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1mc7A4 VAL 2 H 0.01 0.39 0.16 -0.55 8.24 8.25 1mc7A4 VAL 2 HA 0.01 0.18 0.73 -0.75 4.13 4.30 1mc7A4 VAL 2 HB 0.02 -0.09 -0.09 -0.04 2.12 1.91 1mc7A4 VAL 2 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 1mc7A4 VAL 2 HG23 0.02 0.07 -0.24 -0.04 0.95 0.75 1mc7A4 THR 3 H 0.01 0.21 0.04 -0.55 8.28 7.99 1mc7A4 THR 3 HA 0.01 0.10 0.96 -0.75 4.39 4.71 1mc7A4 THR 3 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1mc7A4 THR 3 HG23 0.00 0.06 -0.01 -0.04 1.22 1.23 1mc7A4 LEU 4 H 0.01 0.07 -0.03 -0.55 8.37 7.88 1mc7A4 LEU 4 HA 0.02 0.06 0.29 -0.75 4.35 3.97 1mc7A4 LEU 4 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1mc7A4 LEU 4 HG 0.03 0.03 -0.02 -0.04 1.64 1.63 1mc7A4 LEU 4 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1mc7A4 LEU 4 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 1mc7A4 LEU 4 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1mc7A4 ASN 5 H 0.03 0.03 0.09 -0.55 8.53 8.13 1mc7A4 ASN 5 HA 0.02 0.12 0.36 -0.75 4.76 4.50 1mc7A4 ASN 5 HB3 0.05 -0.13 0.13 -0.04 2.79 2.80 1mc7A4 ASN 5 HD21 0.03 -0.04 0.07 -0.04 7.03 7.05 1mc7A4 ASN 5 HD22 0.03 0.04 0.03 -0.04 7.74 7.79 1mc7A4 ASN 5 HB2 0.05 -0.04 0.18 -0.04 2.88 3.03 1mc7A4 MET 6 H 0.04 0.03 -0.07 -0.55 8.47 7.93 1mc7A4 MET 6 HA 0.01 0.09 0.22 -0.75 4.52 4.07 1mc7A4 MET 6 HB3 0.00 -0.06 -0.09 -0.04 2.03 1.83 1mc7A4 MET 6 HG3 0.00 0.23 0.25 -0.04 2.56 3.00 1mc7A4 MET 6 HE3 -0.00 -0.03 -0.02 -0.04 2.10 2.01 1mc7A4 MET 6 HB2 0.01 -0.02 -0.49 -0.04 2.15 1.62 1mc7A4 MET 6 HG2 -0.00 -0.08 0.08 -0.04 2.63 2.58 1mc7A4 GLU 7 H 0.03 0.05 0.06 -0.55 8.60 8.19 1mc7A4 GLU 7 HA -0.05 0.07 0.32 -0.75 4.29 3.87 1mc7A4 GLU 7 HB3 0.10 -0.03 -0.07 -0.04 1.99 1.95 1mc7A4 GLU 7 HG3 -0.10 0.03 0.07 -0.04 2.34 2.30 1mc7A4 GLU 7 HB2 0.08 -0.02 0.12 -0.04 2.09 2.24 1mc7A4 GLU 7 HG2 -0.42 0.03 -0.04 -0.04 2.34 1.87 1mc7A4 ARG 8 H -0.18 0.12 0.10 -0.55 8.46 7.95 1mc7A4 ARG 8 HA -0.09 0.20 0.96 -0.75 4.34 4.65 1mc7A4 ARG 8 HB3 -0.16 0.10 0.23 -0.04 1.80 1.93 1mc7A4 ARG 8 HG3 -0.06 -0.06 0.01 -0.04 1.67 1.52 1mc7A4 ARG 8 HD3 -0.05 0.11 -0.06 -0.04 3.22 3.18 1mc7A4 ARG 8 HB2 -0.12 -0.10 0.19 -0.04 1.90 1.83 1mc7A4 ARG 8 HG2 -0.08 0.03 0.07 -0.04 1.67 1.65 1mc7A4 ARG 8 HD2 -0.09 0.19 -0.02 -0.04 3.22 3.26 1mc7A4 HIS 9 H -0.05 0.18 -0.10 -0.55 8.41 7.89 1mc7A4 HIS 9 HA -0.26 0.14 0.65 -0.75 4.63 4.40 1mc7A4 HIS 9 HB3 -1.22 -0.05 0.05 -0.04 3.20 1.94 1mc7A4 HIS 9 HD2 -0.03 -0.00 -0.13 -0.04 6.97 6.76 1mc7A4 HIS 9 HE1 0.15 0.02 -0.02 -0.04 7.75 7.86 1mc7A4 HIS 9 HB2 -0.33 0.02 -0.00 -0.04 3.26 2.90 1mc7A4 HIS 10 H -0.42 -0.02 0.14 -0.55 8.41 7.57 1mc7A4 HIS 10 HA -0.11 0.28 0.90 -0.75 4.63 4.94 1mc7A4 HIS 10 HB3 -0.01 -0.07 0.06 -0.04 3.20 3.13 1mc7A4 HIS 10 HD2 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1mc7A4 HIS 10 HE1 -0.01 0.00 0.00 -0.04 7.75 7.71 1mc7A4 HIS 10 HB2 -0.07 -0.00 0.09 -0.04 3.26 3.25 1mc7A4 PHE 11 H -0.05 0.04 0.15 -0.55 8.34 7.92 1mc7A4 PHE 11 HA 0.03 0.00 0.37 -0.75 4.62 4.26 1mc7A4 PHE 11 HB3 0.04 0.05 0.14 -0.04 3.06 3.25 1mc7A4 PHE 11 HD2 0.04 0.03 -0.13 -0.04 7.28 7.18 1mc7A4 PHE 11 HE2 -0.03 0.02 -0.00 -0.04 7.38 7.33 1mc7A4 PHE 11 HZ -0.65 0.04 -0.01 -0.04 7.32 6.66 1mc7A4 PHE 11 HB2 0.02 0.03 0.02 -0.04 3.15 3.17 1mc7A4 LEU 12 H 0.15 0.05 0.14 -0.55 8.37 8.17 1mc7A4 LEU 12 HA 0.17 -0.02 0.43 -0.75 4.35 4.17 1mc7A4 LEU 12 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.51 1mc7A4 LEU 12 HG 0.09 -0.16 0.14 -0.04 1.64 1.66 1mc7A4 LEU 12 HD13 0.02 0.04 -0.02 -0.04 0.93 0.92 1mc7A4 LEU 12 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1mc7A4 LEU 12 HB2 0.05 0.36 -0.47 -0.04 1.64 1.53 1mc7A4 GLY 13 H 0.05 0.15 0.17 -0.55 8.43 8.25 1mc7A4 GLY 13 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 1mc7A4 GLY 13 HA3 0.03 0.11 0.58 -0.51 4.01 4.22 1mc7A4 ILE 14 H 0.02 0.12 0.16 -0.55 8.25 8.00 1mc7A4 ILE 14 HA 0.02 0.33 0.99 -0.75 4.18 4.76 1mc7A4 ILE 14 HB 0.02 0.00 0.10 -0.04 1.89 1.97 1mc7A4 ILE 14 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 1mc7A4 ILE 14 HG23 0.03 0.04 -0.13 -0.04 0.93 0.82 1mc7A4 ILE 14 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1mc7A4 ILE 14 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 1mc7A4 SER 15 H -0.00 0.33 0.29 -0.55 8.46 8.53 1mc7A4 SER 15 HA -0.02 0.07 0.56 -0.75 4.49 4.34 1mc7A4 SER 15 HB3 -0.04 0.06 -0.00 -0.04 3.93 3.90 1mc7A4 SER 15 HB2 -0.02 0.01 -0.29 -0.04 3.95 3.61 1mc7A4 ILE 16 H -0.05 0.19 0.20 -0.55 8.25 8.04 1mc7A4 ILE 16 HA -0.10 0.18 0.97 -0.75 4.18 4.47 1mc7A4 ILE 16 HB -0.07 0.01 0.02 -0.04 1.89 1.81 1mc7A4 ILE 16 HG13 -0.06 0.09 -0.04 -0.04 1.21 1.16 1mc7A4 ILE 16 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 1mc7A4 ILE 16 HD13 -0.05 0.02 -0.39 -0.04 0.88 0.41 1mc7A4 ILE 16 HG12 -0.03 -0.11 -0.07 -0.04 1.49 1.23 1mc7A4 VAL 17 H -0.27 0.29 0.23 -0.55 8.24 7.94 1mc7A4 VAL 17 HA -0.18 0.09 0.51 -0.75 4.13 3.80 1mc7A4 VAL 17 HB -0.25 0.10 -0.09 -0.04 2.12 1.85 1mc7A4 VAL 17 HG13 -1.19 0.01 -0.19 -0.04 0.97 -0.44 1mc7A4 VAL 17 HG23 -0.14 0.06 0.16 -0.04 0.95 0.98 1mc7A4 GLY 18 H -0.11 0.23 0.18 -0.55 8.43 8.19 1mc7A4 GLY 18 HA2 0.13 0.17 0.77 -0.51 4.01 4.57 1mc7A4 GLY 18 HA3 0.03 0.01 0.34 -0.51 4.01 3.89 1mc7A4 GLN 19 H 0.10 0.10 0.05 -0.55 8.47 8.17 1mc7A4 GLN 19 HA 0.09 0.14 0.53 -0.75 4.36 4.36 1mc7A4 GLN 19 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.93 1mc7A4 GLN 19 HG3 0.12 0.07 0.04 -0.04 2.39 2.59 1mc7A4 GLN 19 HE21 0.02 0.05 -0.10 -0.04 6.97 6.89 1mc7A4 GLN 19 HE22 -0.00 -0.02 -0.07 -0.04 7.69 7.56 1mc7A4 GLN 19 HB2 0.18 -0.02 -0.36 -0.04 2.15 1.91 1mc7A4 GLN 19 HG2 0.06 0.02 0.08 -0.04 2.40 2.53 1mc7A4 SER 20 H 0.06 0.04 0.16 -0.55 8.46 8.17 1mc7A4 SER 20 HA 0.03 0.19 0.43 -0.75 4.49 4.39 1mc7A4 SER 20 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 1mc7A4 SER 20 HB2 0.02 0.27 0.26 -0.04 3.95 4.47 1mc7A4 ASN 21 H 0.01 0.11 0.19 -0.55 8.53 8.30 1mc7A4 ASN 21 HA 0.01 0.26 0.90 -0.75 4.76 5.18 1mc7A4 ASN 21 HB3 0.00 -0.04 0.08 -0.04 2.79 2.79 1mc7A4 ASN 21 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.89 1mc7A4 ASN 21 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 1mc7A4 ASN 21 HB2 0.00 -0.05 0.02 -0.04 2.88 2.81 1mc7A4 ASP 22 H 0.01 0.03 0.14 -0.55 8.40 8.03 1mc7A4 ASP 22 HA 0.01 0.13 0.59 -0.75 4.63 4.60 1mc7A4 ASP 22 HB3 0.01 0.13 -0.15 -0.04 2.70 2.65 1mc7A4 ASP 22 HB2 0.00 -0.06 0.09 -0.04 2.71 2.70 1mc7A4 ARG 23 H 0.01 0.09 0.10 -0.55 8.46 8.10 1mc7A4 ARG 23 HA 0.01 -0.00 0.29 -0.75 4.34 3.88 1mc7A4 ARG 23 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 1mc7A4 ARG 23 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 1mc7A4 ARG 23 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1mc7A4 ARG 23 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1mc7A4 ARG 23 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 1mc7A4 ARG 23 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 1mc7A4 GLY 24 H 0.01 0.05 0.13 -0.55 8.43 8.08 1mc7A4 GLY 24 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1mc7A4 GLY 24 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1mc7A4 ASP 25 H 0.02 0.08 -0.06 -0.55 8.40 7.89 1mc7A4 ASP 25 HA 0.02 -0.01 0.35 -0.75 4.63 4.24 1mc7A4 ASP 25 HB3 0.01 -0.17 -0.07 -0.04 2.70 2.44 1mc7A4 ASP 25 HB2 0.01 0.36 -0.61 -0.04 2.71 2.44 1mc7A4 GLY 26 H 0.04 0.20 -0.01 -0.55 8.43 8.10 1mc7A4 GLY 26 HA2 0.04 0.09 0.45 -0.51 4.01 4.07 1mc7A4 GLY 26 HA3 0.05 -0.09 0.49 -0.51 4.01 3.96 1mc7A4 GLY 27 H 0.05 0.15 0.09 -0.55 8.43 8.17 1mc7A4 GLY 27 HA2 0.07 0.01 0.45 -0.51 4.01 4.03 1mc7A4 GLY 27 HA3 0.07 0.09 0.36 -0.51 4.01 4.02 1mc7A4 ILE 28 H 0.09 0.02 0.37 -0.55 8.25 8.18 1mc7A4 ILE 28 HA 0.14 0.18 0.59 -0.75 4.18 4.34 1mc7A4 ILE 28 HB 0.05 -0.07 0.18 -0.04 1.89 2.02 1mc7A4 ILE 28 HG13 0.01 -0.40 0.04 -0.04 1.21 0.83 1mc7A4 ILE 28 HG23 -0.05 -0.03 0.01 -0.04 0.93 0.82 1mc7A4 ILE 28 HD13 0.02 0.07 -0.03 -0.04 0.88 0.90 1mc7A4 ILE 28 HG12 0.05 0.11 0.29 -0.04 1.49 1.90 1mc7A4 TYR 29 H -0.19 0.46 0.28 -0.55 8.29 8.29 1mc7A4 TYR 29 HA 0.03 -0.07 0.87 -0.75 4.56 4.63 1mc7A4 TYR 29 HB3 0.02 0.11 -0.08 -0.04 2.98 2.99 1mc7A4 TYR 29 HD2 0.01 0.14 -0.28 -0.04 7.15 6.98 1mc7A4 TYR 29 HE2 0.00 -0.07 -0.27 -0.04 6.85 6.47 1mc7A4 TYR 29 HB2 0.02 0.22 0.17 -0.04 3.06 3.43 1mc7A4 ILE 30 H 0.09 -0.22 0.23 -0.55 8.25 7.80 1mc7A4 ILE 30 HA -0.03 0.07 0.69 -0.75 4.18 4.16 1mc7A4 ILE 30 HB 0.05 -0.14 0.24 -0.04 1.89 2.00 1mc7A4 ILE 30 HG13 0.01 0.07 0.20 -0.04 1.21 1.45 1mc7A4 ILE 30 HG23 0.07 0.00 0.05 -0.04 0.93 1.01 1mc7A4 ILE 30 HD13 0.01 -0.09 0.03 -0.04 0.88 0.80 1mc7A4 ILE 30 HG12 0.03 -0.05 0.02 -0.04 1.49 1.44 1mc7A4 GLY 31 H -0.09 0.29 -0.04 -0.55 8.43 8.05 1mc7A4 GLY 31 HA2 -0.14 0.06 0.28 -0.51 4.01 3.70 1mc7A4 GLY 31 HA3 -0.08 -0.01 0.12 -0.51 4.01 3.52 1mc7A4 SER 32 H -0.00 0.21 -0.05 -0.55 8.46 8.06 1mc7A4 SER 32 HA 0.03 0.09 0.19 -0.75 4.49 4.05 1mc7A4 SER 32 HB3 0.02 0.26 0.10 -0.04 3.93 4.27 1mc7A4 SER 32 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1mc7A4 ILE 33 H 0.02 0.29 0.04 -0.55 8.25 8.05 1mc7A4 ILE 33 HA 0.02 0.25 1.01 -0.75 4.18 4.70 1mc7A4 ILE 33 HB 0.03 0.10 -0.04 -0.04 1.89 1.94 1mc7A4 ILE 33 HG13 0.03 0.11 -0.33 -0.04 1.21 0.98 1mc7A4 ILE 33 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.81 1mc7A4 ILE 33 HD13 0.04 0.03 -0.53 -0.04 0.88 0.38 1mc7A4 ILE 33 HG12 0.03 -0.04 -0.18 -0.04 1.49 1.26 1mc7A4 MET 34 H 0.02 0.46 0.24 -0.55 8.47 8.64 1mc7A4 MET 34 HA 0.01 0.03 0.32 -0.75 4.52 4.12 1mc7A4 MET 34 HB3 0.01 0.09 0.03 -0.04 2.03 2.12 1mc7A4 MET 34 HG3 0.03 -0.06 0.12 -0.04 2.56 2.60 1mc7A4 MET 34 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1mc7A4 MET 34 HB2 0.03 -0.09 0.19 -0.04 2.15 2.24 1mc7A4 MET 34 HG2 0.02 0.22 0.32 -0.04 2.63 3.15 1mc7A4 LYS 35 H 0.02 -0.22 -0.80 -0.55 8.42 6.87 1mc7A4 LYS 35 HA 0.02 -0.13 0.25 -0.75 4.32 3.71 1mc7A4 LYS 35 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1mc7A4 LYS 35 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1mc7A4 LYS 35 HD3 0.01 -0.24 0.07 -0.04 1.68 1.49 1mc7A4 LYS 35 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1mc7A4 LYS 35 HB2 0.01 0.19 -0.38 -0.04 1.87 1.65 1mc7A4 LYS 35 HG2 0.02 -0.08 0.07 -0.04 1.46 1.42 1mc7A4 LYS 35 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1mc7A4 LYS 35 HE2 0.02 0.07 0.04 -0.04 2.99 3.07 1mc7A4 GLY 36 H 0.01 0.15 -0.01 -0.55 8.43 8.03 1mc7A4 GLY 36 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1mc7A4 GLY 36 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 1mc7A4 GLY 37 H 0.01 -0.28 -0.36 -0.55 8.43 7.26 1mc7A4 GLY 37 HA2 -0.01 0.30 0.72 -0.51 4.01 4.51 1mc7A4 GLY 37 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 1mc7A4 ALA 38 H 0.04 0.17 0.09 -0.55 8.40 8.16 1mc7A4 ALA 38 HA 0.02 0.28 0.65 -0.75 4.34 4.54 1mc7A4 ALA 38 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 1mc7A4 VAL 39 H 0.05 0.19 0.13 -0.55 8.24 8.06 1mc7A4 VAL 39 HA 0.03 0.20 0.44 -0.75 4.13 4.05 1mc7A4 VAL 39 HB 0.04 -0.01 0.11 -0.04 2.12 2.21 1mc7A4 VAL 39 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1mc7A4 VAL 39 HG23 0.03 0.03 0.01 -0.04 0.95 0.99 1mc7A4 ALA 40 H 0.03 -0.00 -0.40 -0.55 8.40 7.48 1mc7A4 ALA 40 HA 0.03 0.12 0.39 -0.75 4.34 4.12 1mc7A4 ALA 40 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.23 1mc7A4 ALA 41 H 0.02 0.14 -0.54 -0.55 8.40 7.48 1mc7A4 ALA 41 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1mc7A4 ALA 41 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 1mc7A4 ASP 42 H 0.02 -0.07 -1.09 -0.55 8.40 6.72 1mc7A4 ASP 42 HA 0.02 0.05 0.32 -0.75 4.63 4.27 1mc7A4 ASP 42 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1mc7A4 ASP 42 HB2 0.03 -0.17 0.16 -0.04 2.71 2.69 1mc7A4 GLY 43 H 0.03 0.13 -0.18 -0.55 8.43 7.86 1mc7A4 GLY 43 HA2 0.02 0.13 0.35 -0.51 4.01 4.00 1mc7A4 GLY 43 HA3 0.03 0.06 0.29 -0.51 4.01 3.87 1mc7A4 ARG 44 H 0.03 0.36 0.12 -0.55 8.46 8.41 1mc7A4 ARG 44 HA 0.03 -0.07 0.45 -0.75 4.34 3.99 1mc7A4 ARG 44 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 1mc7A4 ARG 44 HG3 0.05 0.08 0.02 -0.04 1.67 1.78 1mc7A4 ARG 44 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 1mc7A4 ARG 44 HB2 0.03 0.02 0.19 -0.04 1.90 2.10 1mc7A4 ARG 44 HG2 0.04 -0.10 -0.85 -0.04 1.67 0.71 1mc7A4 ARG 44 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 1mc7A4 ILE 45 H 0.03 -0.07 -0.17 -0.55 8.25 7.50 1mc7A4 ILE 45 HA 0.05 0.13 0.27 -0.75 4.18 3.87 1mc7A4 ILE 45 HB 0.04 -0.15 -0.07 -0.04 1.89 1.66 1mc7A4 ILE 45 HG13 0.04 -0.10 -0.10 -0.04 1.21 1.01 1mc7A4 ILE 45 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 1mc7A4 ILE 45 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 1mc7A4 ILE 45 HG12 0.03 0.06 -0.05 -0.04 1.49 1.49 1mc7A4 GLU 46 H 0.06 0.09 0.16 -0.55 8.60 8.37 1mc7A4 GLU 46 HA 0.04 0.31 1.00 -0.75 4.29 4.89 1mc7A4 GLU 46 HB3 0.05 -0.12 0.07 -0.04 1.99 1.94 1mc7A4 GLU 46 HG3 0.09 0.05 -0.03 -0.04 2.34 2.41 1mc7A4 GLU 46 HB2 0.08 0.00 0.03 -0.04 2.09 2.16 1mc7A4 GLU 46 HG2 0.05 0.20 -0.05 -0.04 2.34 2.49 1mc7A4 PRO 47 HA 0.09 0.12 0.41 -0.51 4.44 4.55 1mc7A4 PRO 47 HB3 0.08 0.24 -0.11 -0.04 2.02 2.18 1mc7A4 PRO 47 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1mc7A4 PRO 47 HD3 0.04 0.19 0.23 -0.04 3.65 4.08 1mc7A4 PRO 47 HB2 0.20 0.02 -0.04 -0.04 2.28 2.43 1mc7A4 PRO 47 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 1mc7A4 PRO 47 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1mc7A4 GLY 48 H 0.07 0.18 -0.06 -0.55 8.43 8.07 1mc7A4 GLY 48 HA2 0.07 0.11 0.44 -0.51 4.01 4.12 1mc7A4 GLY 48 HA3 -0.02 0.08 0.26 -0.51 4.01 3.82 1mc7A4 ASP 49 H 0.10 0.19 -1.10 -0.55 8.40 7.05 1mc7A4 ASP 49 HA 0.08 0.11 0.15 -0.75 4.63 4.21 1mc7A4 ASP 49 HB3 0.07 -0.09 -0.21 -0.04 2.70 2.43 1mc7A4 ASP 49 HB2 0.07 0.31 0.04 -0.04 2.71 3.10 1mc7A4 MET 50 H 0.14 0.05 -0.37 -0.55 8.47 7.74 1mc7A4 MET 50 HA 0.14 0.13 0.29 -0.75 4.52 4.32 1mc7A4 MET 50 HB3 0.06 -0.32 0.46 -0.04 2.03 2.20 1mc7A4 MET 50 HG3 0.05 0.11 0.02 -0.04 2.56 2.70 1mc7A4 MET 50 HE3 0.05 -0.00 0.04 -0.04 2.10 2.15 1mc7A4 MET 50 HB2 0.06 0.32 -0.57 -0.04 2.15 1.92 1mc7A4 MET 50 HG2 0.09 0.12 -0.04 -0.04 2.63 2.75 1mc7A4 LEU 51 H 0.09 -0.13 0.07 -0.55 8.37 7.85 1mc7A4 LEU 51 HA 0.05 0.36 0.73 -0.75 4.35 4.74 1mc7A4 LEU 51 HB3 0.05 -0.10 0.21 -0.04 1.64 1.76 1mc7A4 LEU 51 HG 0.04 -0.03 -0.01 -0.04 1.64 1.60 1mc7A4 LEU 51 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.87 1mc7A4 LEU 51 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1mc7A4 LEU 51 HB2 0.05 0.05 -0.02 -0.04 1.64 1.68 1mc7A4 LEU 52 H 0.06 0.44 0.24 -0.55 8.37 8.57 1mc7A4 LEU 52 HA 0.10 0.08 0.84 -0.75 4.35 4.61 1mc7A4 LEU 52 HB3 0.09 0.36 -0.18 -0.04 1.64 1.86 1mc7A4 LEU 52 HG 0.08 -0.03 -0.02 -0.04 1.64 1.63 1mc7A4 LEU 52 HD13 0.05 0.07 -0.15 -0.04 0.93 0.86 1mc7A4 LEU 52 HD23 0.12 -0.06 -0.26 -0.04 0.89 0.66 1mc7A4 LEU 52 HB2 0.10 -0.18 0.13 -0.04 1.64 1.65 1mc7A4 GLN 53 H 0.05 0.45 0.31 -0.55 8.47 8.73 1mc7A4 GLN 53 HA -0.07 -0.03 0.89 -0.75 4.36 4.40 1mc7A4 GLN 53 HB3 -0.05 -0.20 -0.02 -0.04 2.02 1.72 1mc7A4 GLN 53 HG3 -0.01 -0.11 -0.45 -0.04 2.39 1.78 1mc7A4 GLN 53 HE21 0.01 -0.13 -0.19 -0.04 6.97 6.63 1mc7A4 GLN 53 HE22 0.01 0.02 -0.09 -0.04 7.69 7.58 1mc7A4 GLN 53 HB2 -0.09 0.44 0.10 -0.04 2.15 2.56 1mc7A4 GLN 53 HG2 0.02 -0.09 0.03 -0.04 2.40 2.32 1mc7A4 VAL 54 H -0.21 0.23 0.03 -0.55 8.24 7.74 1mc7A4 VAL 54 HA -0.02 0.08 0.75 -0.75 4.13 4.18 1mc7A4 VAL 54 HB -0.01 -0.04 -0.08 -0.04 2.12 1.94 1mc7A4 VAL 54 HG13 0.00 -0.04 -0.20 -0.04 0.97 0.69 1mc7A4 VAL 54 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 1mc7A4 ASN 55 H -0.02 0.21 -0.30 -0.55 8.53 7.87 1mc7A4 ASN 55 HA -0.03 0.15 0.26 -0.75 4.76 4.38 1mc7A4 ASN 55 HB3 -0.05 -0.10 0.06 -0.04 2.79 2.66 1mc7A4 ASN 55 HD21 -0.01 0.12 -0.43 -0.04 7.03 6.66 1mc7A4 ASN 55 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 1mc7A4 ASN 55 HB2 -0.03 0.20 -0.20 -0.04 2.88 2.80 1mc7A4 ASP 56 H -0.05 0.09 0.16 -0.55 8.40 8.05 1mc7A4 ASP 56 HA -0.05 0.15 0.48 -0.75 4.63 4.45 1mc7A4 ASP 56 HB3 -0.03 -0.01 0.11 -0.04 2.70 2.73 1mc7A4 ASP 56 HB2 -0.04 0.00 0.15 -0.04 2.71 2.79 1mc7A4 VAL 57 H -0.12 0.30 -0.33 -0.55 8.24 7.54 1mc7A4 VAL 57 HA -0.19 0.06 0.61 -0.75 4.13 3.86 1mc7A4 VAL 57 HB -0.26 0.19 0.05 -0.04 2.12 2.06 1mc7A4 VAL 57 HG13 -1.18 -0.12 -0.09 -0.04 0.97 -0.45 1mc7A4 VAL 57 HG23 -0.13 0.00 -0.04 -0.04 0.95 0.73 1mc7A4 ASN 58 H -0.31 0.14 0.03 -0.55 8.53 7.84 1mc7A4 ASN 58 HA -0.18 0.12 0.72 -0.75 4.76 4.68 1mc7A4 ASN 58 HB3 -0.04 -0.06 0.07 -0.04 2.79 2.72 1mc7A4 ASN 58 HD21 -0.06 -0.08 -0.10 -0.04 7.03 6.75 1mc7A4 ASN 58 HD22 -0.05 0.07 -0.18 -0.04 7.74 7.54 1mc7A4 ASN 58 HB2 -0.07 -0.02 0.16 -0.04 2.88 2.92 1mc7A4 PHE 59 H -0.23 0.30 0.12 -0.55 8.34 7.98 1mc7A4 PHE 59 HA 0.01 0.09 0.54 -0.75 4.62 4.51 1mc7A4 PHE 59 HB3 0.01 -0.15 0.28 -0.04 3.06 3.16 1mc7A4 PHE 59 HD2 0.01 0.07 0.00 -0.04 7.28 7.32 1mc7A4 PHE 59 HE2 0.00 0.03 -0.07 -0.04 7.38 7.31 1mc7A4 PHE 59 HZ 0.00 0.07 -0.09 -0.04 7.32 7.26 1mc7A4 PHE 59 HB2 0.01 0.43 0.34 -0.04 3.15 3.89 1mc7A4 GLU 60 H 0.06 0.63 -0.42 -0.55 8.60 8.33 1mc7A4 GLU 60 HA 0.07 0.08 0.38 -0.75 4.29 4.06 1mc7A4 GLU 60 HB3 0.03 0.05 0.00 -0.04 1.99 2.04 1mc7A4 GLU 60 HG3 0.01 0.08 0.00 -0.04 2.34 2.39 1mc7A4 GLU 60 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1mc7A4 GLU 60 HG2 0.02 -0.10 -0.14 -0.04 2.34 2.08 1mc7A4 ASN 61 H 0.05 0.16 0.07 -0.55 8.53 8.26 1mc7A4 ASN 61 HA 0.04 0.07 0.25 -0.75 4.76 4.36 1mc7A4 ASN 61 HB3 0.04 0.05 -0.12 -0.04 2.79 2.71 1mc7A4 ASN 61 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 1mc7A4 ASN 61 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1mc7A4 ASN 61 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 1mc7A4 MET 62 H 0.10 -0.14 -1.13 -0.55 8.47 6.75 1mc7A4 MET 62 HA 0.03 0.05 0.29 -0.75 4.52 4.13 1mc7A4 MET 62 HB3 0.03 -0.18 0.17 -0.04 2.03 2.01 1mc7A4 MET 62 HG3 0.06 -0.01 0.01 -0.04 2.56 2.58 1mc7A4 MET 62 HE3 -0.94 0.01 0.06 -0.04 2.10 1.19 1mc7A4 MET 62 HB2 0.16 -0.01 0.01 -0.04 2.15 2.27 1mc7A4 MET 62 HG2 -0.00 0.06 -0.01 -0.04 2.63 2.63 1mc7A4 SER 63 H 0.07 0.39 0.19 -0.55 8.46 8.57 1mc7A4 SER 63 HA 0.04 -0.12 0.47 -0.75 4.49 4.13 1mc7A4 SER 63 HB3 0.04 0.21 -0.25 -0.04 3.93 3.90 1mc7A4 SER 63 HB2 0.06 -0.08 0.18 -0.04 3.95 4.07 1mc7A4 ASN 64 H -0.01 -0.03 -0.34 -0.55 8.53 7.61 1mc7A4 ASN 64 HA -0.00 0.33 0.65 -0.75 4.76 4.98 1mc7A4 ASN 64 HB3 -0.04 -0.12 -0.02 -0.04 2.79 2.57 1mc7A4 ASN 64 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.88 1mc7A4 ASN 64 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1mc7A4 ASN 64 HB2 -0.03 0.01 -0.06 -0.04 2.88 2.76 1mc7A4 ASP 65 H -0.00 0.16 -0.76 -0.55 8.40 7.25 1mc7A4 ASP 65 HA -0.03 -0.00 0.13 -0.75 4.63 3.98 1mc7A4 ASP 65 HB3 -0.02 0.18 -0.19 -0.04 2.70 2.63 1mc7A4 ASP 65 HB2 -0.01 0.03 -0.09 -0.04 2.71 2.60 1mc7A4 ASP 66 H -0.04 -0.19 -0.76 -0.55 8.40 6.87 1mc7A4 ASP 66 HA -0.04 0.11 0.48 -0.75 4.63 4.42 1mc7A4 ASP 66 HB3 -0.04 -0.10 0.20 -0.04 2.70 2.72 1mc7A4 ASP 66 HB2 -0.04 0.06 -0.04 -0.04 2.71 2.65 1mc7A4 ALA 67 H -0.04 0.12 0.01 -0.55 8.40 7.94 1mc7A4 ALA 67 HA -0.17 0.16 0.38 -0.75 4.34 3.95 1mc7A4 ALA 67 HB3 -0.05 0.04 0.12 -0.04 1.41 1.47 1mc7A4 VAL 68 H -0.05 0.04 -0.67 -0.55 8.24 7.01 1mc7A4 VAL 68 HA -0.02 0.04 0.37 -0.75 4.13 3.77 1mc7A4 VAL 68 HB -0.03 0.03 -0.00 -0.04 2.12 2.07 1mc7A4 VAL 68 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1mc7A4 VAL 68 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 1mc7A4 ARG 69 H -0.06 0.43 -0.17 -0.55 8.46 8.10 1mc7A4 ARG 69 HA -0.04 0.04 0.26 -0.75 4.34 3.85 1mc7A4 ARG 69 HB3 -0.08 0.05 0.03 -0.04 1.80 1.77 1mc7A4 ARG 69 HG3 -0.04 0.01 0.11 -0.04 1.67 1.70 1mc7A4 ARG 69 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1mc7A4 ARG 69 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 1mc7A4 ARG 69 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.45 1mc7A4 ARG 69 HD2 -0.04 0.00 0.03 -0.04 3.22 3.18 1mc7A4 VAL 70 H -0.12 0.17 -0.91 -0.55 8.24 6.83 1mc7A4 VAL 70 HA -0.07 0.22 0.90 -0.75 4.13 4.43 1mc7A4 VAL 70 HB -0.31 -0.04 0.03 -0.04 2.12 1.76 1mc7A4 VAL 70 HG13 -0.49 -0.01 -0.15 -0.04 0.97 0.28 1mc7A4 VAL 70 HG23 -0.13 0.01 -0.05 -0.04 0.95 0.75 1mc7A4 LEU 71 H -0.09 0.65 0.29 -0.55 8.37 8.67 1mc7A4 LEU 71 HA 0.12 0.04 0.36 -0.75 4.35 4.12 1mc7A4 LEU 71 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1mc7A4 LEU 71 HG 0.13 0.00 -0.01 -0.04 1.64 1.73 1mc7A4 LEU 71 HD13 0.25 -0.01 -0.20 -0.04 0.93 0.93 1mc7A4 LEU 71 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 1mc7A4 LEU 71 HB2 0.02 0.07 -0.04 -0.04 1.64 1.66 1mc7A4 ARG 72 H -0.00 0.90 -0.13 -0.55 8.46 8.68 1mc7A4 ARG 72 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 1mc7A4 ARG 72 HB3 -0.00 0.10 -0.15 -0.04 1.80 1.70 1mc7A4 ARG 72 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.56 1mc7A4 ARG 72 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.06 1mc7A4 ARG 72 HB2 -0.00 -0.09 -0.03 -0.04 1.90 1.74 1mc7A4 ARG 72 HG2 0.03 0.02 0.06 -0.04 1.67 1.73 1mc7A4 ARG 72 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1mc7A4 GLU 73 H 0.01 0.53 -0.69 -0.55 8.60 7.90 1mc7A4 GLU 73 HA 0.03 0.02 0.47 -0.75 4.29 4.05 1mc7A4 GLU 73 HB3 -0.00 0.01 0.17 -0.04 1.99 2.13 1mc7A4 GLU 73 HG3 0.03 0.04 -0.45 -0.04 2.34 1.91 1mc7A4 GLU 73 HB2 0.01 -0.09 0.10 -0.04 2.09 2.07 1mc7A4 GLU 73 HG2 0.04 0.13 -0.10 -0.04 2.34 2.37 1mc7A4 ILE 74 H 0.05 0.34 -0.28 -0.55 8.25 7.80 1mc7A4 ILE 74 HA 0.03 0.44 0.51 -0.75 4.18 4.40 1mc7A4 ILE 74 HB 0.05 -0.10 0.23 -0.04 1.89 2.03 1mc7A4 ILE 74 HG13 0.14 -0.15 0.05 -0.04 1.21 1.20 1mc7A4 ILE 74 HG23 0.03 -0.04 -0.19 -0.04 0.93 0.69 1mc7A4 ILE 74 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.87 1mc7A4 ILE 74 HG12 0.09 0.05 0.02 -0.04 1.49 1.62 1mc7A4 VAL 75 H 0.03 0.04 0.04 -0.55 8.24 7.80 1mc7A4 VAL 75 HA -0.04 0.03 0.27 -0.75 4.13 3.63 1mc7A4 VAL 75 HB 0.05 0.08 -0.01 -0.04 2.12 2.21 1mc7A4 VAL 75 HG13 -0.00 -0.00 0.07 -0.04 0.97 0.99 1mc7A4 VAL 75 HG23 0.08 -0.04 0.02 -0.04 0.95 0.97 1mc7A4 SER 76 H 0.07 0.05 -0.85 -0.55 8.46 7.18 1mc7A4 SER 76 HA 0.11 -0.12 0.32 -0.75 4.49 4.04 1mc7A4 SER 76 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 1mc7A4 SER 76 HB2 0.15 -0.03 0.12 -0.04 3.95 4.15 1mc7A4 GLN 77 H 0.01 0.62 -0.05 -0.55 8.47 8.49 1mc7A4 GLN 77 HA -0.04 0.11 0.82 -0.75 4.36 4.49 1mc7A4 GLN 77 HB3 -0.01 -0.14 0.21 -0.04 2.02 2.04 1mc7A4 GLN 77 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.17 1mc7A4 GLN 77 HE21 -0.02 0.10 0.07 -0.04 6.97 7.08 1mc7A4 GLN 77 HE22 -0.01 -0.07 0.03 -0.04 7.69 7.60 1mc7A4 GLN 77 HB2 0.00 0.02 0.21 -0.04 2.15 2.34 1mc7A4 GLN 77 HG2 -0.01 0.29 -0.54 -0.04 2.40 2.10 1mc7A4 THR 78 H -0.00 -0.05 0.15 -0.55 8.28 7.83 1mc7A4 THR 78 HA -0.01 -0.03 0.32 -0.75 4.39 3.91 1mc7A4 THR 78 HB 0.01 -0.07 0.09 -0.04 4.32 4.30 1mc7A4 THR 78 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.27 1mc7A4 GLY 79 H 0.00 -0.03 0.06 -0.55 8.43 7.92 1mc7A4 GLY 79 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 1mc7A4 GLY 79 HA3 0.03 0.13 0.68 -0.51 4.01 4.33 1mc7A4 PRO 80 HA -0.01 0.13 0.53 -0.51 4.44 4.58 1mc7A4 PRO 80 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1mc7A4 PRO 80 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1mc7A4 PRO 80 HD3 -0.00 0.06 0.19 -0.04 3.65 3.85 1mc7A4 PRO 80 HB2 -0.01 0.12 -0.02 -0.04 2.28 2.32 1mc7A4 PRO 80 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 1mc7A4 PRO 80 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 1mc7A4 ILE 81 H -0.01 0.16 0.16 -0.55 8.25 8.01 1mc7A4 ILE 81 HA 0.00 0.03 0.57 -0.75 4.18 4.03 1mc7A4 ILE 81 HB -0.01 0.12 0.15 -0.04 1.89 2.10 1mc7A4 ILE 81 HG13 -0.01 0.10 -0.05 -0.04 1.21 1.20 1mc7A4 ILE 81 HG23 0.00 -0.05 -0.10 -0.04 0.93 0.74 1mc7A4 ILE 81 HD13 -0.03 0.04 0.09 -0.04 0.88 0.94 1mc7A4 ILE 81 HG12 -0.00 -0.13 0.07 -0.04 1.49 1.38 1mc7A4 SER 82 H 0.00 -0.06 0.23 -0.55 8.46 8.09 1mc7A4 SER 82 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1mc7A4 SER 82 HB3 -0.01 0.01 0.27 -0.04 3.93 4.16 1mc7A4 SER 82 HB2 -0.01 -0.05 -0.35 -0.04 3.95 3.50 1mc7A4 LEU 83 H 0.01 -0.05 0.25 -0.55 8.37 8.04 1mc7A4 LEU 83 HA 0.01 -0.00 0.57 -0.75 4.35 4.17 1mc7A4 LEU 83 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 1mc7A4 LEU 83 HG 0.02 -0.06 0.18 -0.04 1.64 1.74 1mc7A4 LEU 83 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 1mc7A4 LEU 83 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1mc7A4 LEU 83 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1mc7A4 THR 84 H 0.01 1.08 0.60 -0.55 8.28 9.42 1mc7A4 THR 84 HA 0.01 0.05 0.94 -0.75 4.39 4.63 1mc7A4 THR 84 HB -0.03 -0.16 -0.38 -0.04 4.32 3.71 1mc7A4 THR 84 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1mc7A4 VAL 85 H 0.01 0.37 0.27 -0.55 8.24 8.35 1mc7A4 VAL 85 HA 0.03 0.23 0.96 -0.75 4.13 4.60 1mc7A4 VAL 85 HB 0.05 0.13 -0.34 -0.04 2.12 1.93 1mc7A4 VAL 85 HG13 0.04 0.00 -0.56 -0.04 0.97 0.41 1mc7A4 VAL 85 HG23 0.04 0.08 -0.07 -0.04 0.95 0.96 1mc7A4 ALA 86 H 0.04 0.26 0.25 -0.55 8.40 8.40 1mc7A4 ALA 86 HA 0.02 0.14 0.74 -0.75 4.34 4.48 1mc7A4 ALA 86 HB3 0.03 -0.02 0.19 -0.04 1.41 1.56 1mc7A4 LYS 87 H 0.03 0.10 -0.72 -0.55 8.42 7.28 1mc7A4 LYS 87 HA 0.04 0.05 0.24 -0.75 4.32 3.90 1mc7A4 LYS 87 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 1mc7A4 LYS 87 HG3 0.03 -0.18 -0.04 -0.04 1.46 1.23 1mc7A4 LYS 87 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1mc7A4 LYS 87 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 1mc7A4 LYS 87 HB2 0.02 0.03 -0.24 -0.04 1.87 1.63 1mc7A4 LYS 87 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 1mc7A4 LYS 87 HD2 0.01 0.13 -0.00 -0.04 1.69 1.80 1mc7A4 LYS 87 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.88 1mc7A4 ALA 88 H 0.08 0.08 -0.17 -0.55 8.40 7.84 1mc7A4 ALA 88 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 1mc7A4 ALA 88 HB3 0.06 -0.02 -0.15 -0.04 1.41 1.27 1mc7A4 TRP 89 H 0.14 0.09 0.05 -0.55 7.97 7.71 1mc7A4 TRP 89 HA -0.01 -0.02 0.35 -0.75 4.62 4.19 1mc7A4 TRP 89 HB3 -0.01 0.19 0.42 -0.04 3.23 3.79 1mc7A4 TRP 89 HD1 -0.01 -0.04 -0.01 -0.04 7.22 7.12 1mc7A4 TRP 89 HE1 -0.01 -0.03 -0.03 -0.04 10.20 10.10 1mc7A4 TRP 89 HE3 -0.00 0.02 -0.03 -0.04 7.59 7.54 1mc7A4 TRP 89 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.34 1mc7A4 TRP 89 HZ3 0.00 -0.04 -0.02 -0.04 7.13 7.04 1mc7A4 TRP 89 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 1mc7A4 TRP 89 HB2 -0.01 -0.07 -0.30 -0.04 3.23 2.80 1mc7A4 ASP 90 H -0.14 0.02 0.08 -0.55 8.40 7.81 1mc7A4 ASP 90 HA -0.07 0.03 0.29 -0.75 4.63 4.13 1mc7A4 ASP 90 HB3 -0.21 0.11 0.08 -0.04 2.70 2.64 1mc7A4 ASP 90 HB2 -0.22 -0.11 0.17 -0.04 2.71 2.51 1mc7A4 PRO 91 HA -0.09 0.05 0.48 -0.51 4.44 4.38 1mc7A4 PRO 91 HB3 0.21 0.01 0.15 -0.04 2.02 2.34 1mc7A4 PRO 91 HG3 0.11 -0.02 0.03 -0.04 2.03 2.10 1mc7A4 PRO 91 HD3 0.05 0.07 -0.10 -0.04 3.65 3.63 1mc7A4 PRO 91 HB2 0.08 -0.05 0.18 -0.04 2.28 2.45 1mc7A4 PRO 91 HG2 0.05 0.05 0.00 -0.04 2.03 2.08 1mc7A4 PRO 91 HD2 -0.01 0.02 0.08 -0.04 3.68 3.73 1mc7A4 THR 92 H 0.04 0.04 0.13 -0.55 8.28 7.94 1mc7A4 THR 92 HA -0.04 0.03 0.40 -0.75 4.39 4.03 1mc7A4 THR 92 HB 0.03 -0.07 0.14 -0.04 4.32 4.38 1mc7A4 THR 92 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 1mc7A4 PRO 93 HA -0.03 0.14 0.49 -0.51 4.44 4.53 1mc7A4 PRO 93 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 1mc7A4 PRO 93 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1mc7A4 PRO 93 HD3 -0.04 0.13 0.20 -0.04 3.65 3.89 1mc7A4 PRO 93 HB2 -0.02 0.06 0.09 -0.04 2.28 2.37 1mc7A4 PRO 93 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.98 1mc7A4 PRO 93 HD2 -0.02 0.04 0.17 -0.04 3.68 3.84 1mc7A4 ARG 94 H -0.01 0.18 0.19 -0.55 8.46 8.26 1mc7A4 ARG 94 HA -0.00 0.20 0.85 -0.75 4.34 4.64 1mc7A4 ARG 94 HB3 0.00 0.09 -0.11 -0.04 1.80 1.74 1mc7A4 ARG 94 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.56 1mc7A4 ARG 94 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1mc7A4 ARG 94 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 1mc7A4 ARG 94 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.61 1mc7A4 ARG 94 HD2 -0.00 0.10 -0.10 -0.04 3.22 3.17 1mc7A4 SER 95 H 0.00 0.13 0.05 -0.55 8.46 8.09 1mc7A4 SER 95 HA -0.00 0.28 0.83 -0.75 4.49 4.84 1mc7A4 SER 95 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1mc7A4 SER 95 HB2 0.00 0.02 0.06 -0.04 3.95 3.99