============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 22 0.900 11.984 -1.705 -8.848 -99.200 -91.000 PHE 30 1.000 3.860 -0.203 0.865 -99.200 -91.000 PHE 42 1.000 -7.470 4.848 3.144 -99.200 -91.000 PHE 45 1.000 7.743 5.744 8.287 -99.200 -91.000 HIS 77 0.900 -2.971 -3.801 8.931 -99.200 -91.000 TYR 97 0.840 -0.755 12.527 -1.245 -99.200 -91.000 TYR 102 0.840 -2.697 8.114 6.912 -99.200 -91.000 PHE 105 1.000 -6.904 4.134 8.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um7A19 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 1um7A19 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1um7A19 SER 2 H -0.00 0.11 0.12 -0.55 8.46 8.15 1um7A19 SER 2 HA -0.00 0.24 0.98 -0.75 4.49 4.95 1um7A19 SER 2 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 1um7A19 SER 2 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1um7A19 SER 3 H -0.00 0.12 0.17 -0.55 8.46 8.21 1um7A19 SER 3 HA -0.00 0.25 0.94 -0.75 4.49 4.93 1um7A19 SER 3 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 1um7A19 SER 3 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 1um7A19 GLY 4 H -0.00 0.20 0.20 -0.55 8.43 8.28 1um7A19 GLY 4 HA2 -0.00 0.05 0.30 -0.51 4.01 3.86 1um7A19 GLY 4 HA3 -0.00 0.18 0.92 -0.51 4.01 4.60 1um7A19 SER 5 H -0.00 0.17 0.05 -0.55 8.46 8.14 1um7A19 SER 5 HA -0.00 0.02 0.34 -0.75 4.49 4.10 1um7A19 SER 5 HB2 -0.00 -0.04 -0.34 -0.04 3.95 3.52 1um7A19 SER 5 HB3 -0.00 0.10 0.33 -0.04 3.93 4.31 1um7A19 SER 6 H -0.00 0.59 -0.20 -0.55 8.46 8.30 1um7A19 SER 6 HA -0.00 0.03 0.37 -0.75 4.49 4.14 1um7A19 SER 6 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 1um7A19 SER 6 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 1um7A19 GLY 7 H -0.00 0.16 0.25 -0.55 8.43 8.29 1um7A19 GLY 7 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 1um7A19 GLY 7 HA3 -0.00 0.12 0.88 -0.51 4.01 4.50 1um7A19 ARG 8 H -0.00 0.01 0.11 -0.55 8.46 8.03 1um7A19 ARG 8 HA -0.00 -0.04 0.43 -0.75 4.34 3.98 1um7A19 ARG 8 HB2 -0.00 0.17 -0.34 -0.04 1.90 1.69 1um7A19 ARG 8 HB3 -0.00 0.13 0.07 -0.04 1.80 1.96 1um7A19 ARG 8 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 1um7A19 ARG 8 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 1um7A19 ARG 8 HD2 -0.00 0.05 -0.15 -0.04 3.22 3.08 1um7A19 ARG 8 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1um7A19 PRO 9 HA -0.00 0.13 0.48 -0.51 4.44 4.54 1um7A19 PRO 9 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.33 1um7A19 PRO 9 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1um7A19 PRO 9 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 1um7A19 PRO 9 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1um7A19 PRO 9 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 1um7A19 PRO 9 HD3 -0.00 0.06 0.20 -0.04 3.65 3.87 1um7A19 GLY 10 H -0.00 0.24 0.20 -0.55 8.43 8.33 1um7A19 GLY 10 HA2 -0.00 0.06 0.43 -0.51 4.01 3.98 1um7A19 GLY 10 HA3 -0.00 0.12 0.31 -0.51 4.01 3.93 1um7A19 GLY 11 H -0.00 0.28 0.07 -0.55 8.43 8.23 1um7A19 GLY 11 HA2 -0.00 0.07 0.26 -0.51 4.01 3.83 1um7A19 GLY 11 HA3 -0.00 0.06 0.70 -0.51 4.01 4.26 1um7A19 ASP 12 H -0.01 0.14 0.07 -0.55 8.40 8.05 1um7A19 ASP 12 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1um7A19 ASP 12 HB2 -0.00 0.10 0.21 -0.04 2.71 2.97 1um7A19 ASP 12 HB3 -0.01 0.00 0.09 -0.04 2.70 2.75 1um7A19 ALA 13 H -0.01 0.12 -0.05 -0.55 8.40 7.91 1um7A19 ALA 13 HA 0.01 0.24 0.83 -0.75 4.34 4.67 1um7A19 ALA 13 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1um7A19 ARG 14 H 0.00 0.14 -0.14 -0.55 8.46 7.91 1um7A19 ARG 14 HA 0.01 0.30 1.05 -0.75 4.34 4.95 1um7A19 ARG 14 HB2 0.00 -0.03 0.02 -0.04 1.90 1.86 1um7A19 ARG 14 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 1um7A19 ARG 14 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 1um7A19 ARG 14 HG3 -0.03 0.12 -0.17 -0.04 1.67 1.55 1um7A19 ARG 14 HD2 -0.02 -0.05 -0.15 -0.04 3.22 2.96 1um7A19 ARG 14 HD3 -0.01 -0.06 -0.36 -0.04 3.22 2.75 1um7A19 GLU 15 H 0.01 -0.02 0.12 -0.55 8.60 8.16 1um7A19 GLU 15 HA 0.01 0.10 0.41 -0.75 4.29 4.05 1um7A19 GLU 15 HB2 0.00 -0.03 0.14 -0.04 2.09 2.15 1um7A19 GLU 15 HB3 -0.00 0.14 0.01 -0.04 1.99 2.09 1um7A19 GLU 15 HG2 -0.00 0.03 0.10 -0.04 2.34 2.43 1um7A19 GLU 15 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1um7A19 PRO 16 HA -0.03 0.06 0.25 -0.51 4.44 4.20 1um7A19 PRO 16 HB2 -0.04 0.01 -0.21 -0.04 2.28 1.99 1um7A19 PRO 16 HB3 -0.05 0.01 -0.09 -0.04 2.02 1.85 1um7A19 PRO 16 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 1um7A19 PRO 16 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1um7A19 PRO 16 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1um7A19 PRO 16 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 1um7A19 ARG 17 H -0.04 0.52 0.26 -0.55 8.46 8.64 1um7A19 ARG 17 HA -0.02 0.19 0.82 -0.75 4.34 4.57 1um7A19 ARG 17 HB2 -0.03 0.01 0.02 -0.04 1.90 1.87 1um7A19 ARG 17 HB3 -0.01 0.05 0.02 -0.04 1.80 1.81 1um7A19 ARG 17 HG2 -0.06 0.15 0.24 -0.04 1.67 1.96 1um7A19 ARG 17 HG3 -0.06 -0.05 -0.14 -0.04 1.67 1.38 1um7A19 ARG 17 HD2 -0.00 0.01 0.13 -0.04 3.22 3.31 1um7A19 ARG 17 HD3 -0.06 -0.12 0.03 -0.04 3.22 3.03 1um7A19 LYS 18 H -0.03 0.19 0.09 -0.55 8.42 8.12 1um7A19 LYS 18 HA -0.04 0.06 0.58 -0.75 4.32 4.16 1um7A19 LYS 18 HB2 -0.02 0.01 -0.03 -0.04 1.87 1.78 1um7A19 LYS 18 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 1um7A19 LYS 18 HG2 -0.03 -0.00 -0.16 -0.04 1.46 1.23 1um7A19 LYS 18 HG3 -0.02 -0.04 -0.31 -0.04 1.46 1.05 1um7A19 LYS 18 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 1um7A19 LYS 18 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.54 1um7A19 LYS 18 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 1um7A19 LYS 18 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.77 1um7A19 ILE 19 H -0.07 0.55 0.15 -0.55 8.25 8.32 1um7A19 ILE 19 HA -0.07 0.16 0.88 -0.75 4.18 4.40 1um7A19 ILE 19 HB -0.13 0.26 0.28 -0.04 1.89 2.26 1um7A19 ILE 19 HG12 -0.10 -0.09 -0.04 -0.04 1.49 1.22 1um7A19 ILE 19 HG13 -0.08 -0.02 -0.43 -0.04 1.21 0.65 1um7A19 ILE 19 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.52 1um7A19 ILE 19 HD13 -0.15 -0.01 0.07 -0.04 0.88 0.76 1um7A19 ILE 20 H -0.08 0.27 0.07 -0.55 8.25 7.96 1um7A19 ILE 20 HA -0.04 0.24 1.07 -0.75 4.18 4.70 1um7A19 ILE 20 HB -0.08 0.03 0.11 -0.04 1.89 1.91 1um7A19 ILE 20 HG12 0.01 0.00 -0.23 -0.04 1.49 1.23 1um7A19 ILE 20 HG13 -0.02 -0.11 -0.34 -0.04 1.21 0.70 1um7A19 ILE 20 HG23 -0.09 0.02 -0.17 -0.04 0.93 0.64 1um7A19 ILE 20 HD13 -0.00 0.02 -0.11 -0.04 0.88 0.75 1um7A19 LEU 21 H -0.01 0.33 0.26 -0.55 8.37 8.40 1um7A19 LEU 21 HA -0.12 0.15 0.76 -0.75 4.35 4.39 1um7A19 LEU 21 HB2 0.12 -0.03 0.10 -0.04 1.64 1.79 1um7A19 LEU 21 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 1um7A19 LEU 21 HG 0.14 0.02 -0.15 -0.04 1.64 1.62 1um7A19 LEU 21 HD13 -0.06 0.02 -0.56 -0.04 0.93 0.30 1um7A19 LEU 21 HD23 0.06 0.01 -0.08 -0.04 0.89 0.83 1um7A19 HIS 22 H -0.04 0.12 0.18 -0.55 8.41 8.12 1um7A19 HIS 22 HA 0.01 0.44 1.04 -0.75 4.63 5.36 1um7A19 HIS 22 HB2 0.00 -0.05 0.18 -0.04 3.26 3.35 1um7A19 HIS 22 HB3 0.00 0.06 -0.00 -0.04 3.20 3.21 1um7A19 HIS 22 HD2 0.01 0.05 -0.17 -0.04 6.97 6.81 1um7A19 HIS 22 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 1um7A19 LYS 23 H 0.08 0.52 0.27 -0.55 8.42 8.73 1um7A19 LYS 23 HA 0.01 0.16 0.44 -0.75 4.32 4.18 1um7A19 LYS 23 HB2 0.02 0.08 0.28 -0.04 1.87 2.21 1um7A19 LYS 23 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.63 1um7A19 LYS 23 HG2 -0.03 -0.15 -0.29 -0.04 1.46 0.95 1um7A19 LYS 23 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 1um7A19 LYS 23 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.54 1um7A19 LYS 23 HD3 -0.03 -0.10 -0.10 -0.04 1.68 1.40 1um7A19 LYS 23 HE2 0.00 -0.05 0.04 -0.04 2.99 2.93 1um7A19 LYS 23 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1um7A19 GLY 24 H 0.01 0.07 0.35 -0.55 8.43 8.31 1um7A19 GLY 24 HA2 0.02 0.18 0.62 -0.51 4.01 4.31 1um7A19 GLY 24 HA3 0.01 -0.05 0.40 -0.51 4.01 3.85 1um7A19 SER 25 H -0.01 -0.13 0.04 -0.55 8.46 7.82 1um7A19 SER 25 HA -0.01 0.15 0.27 -0.75 4.49 4.15 1um7A19 SER 25 HB2 -0.00 -0.05 -0.42 -0.04 3.95 3.44 1um7A19 SER 25 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 1um7A19 THR 26 H -0.01 0.06 0.12 -0.55 8.28 7.91 1um7A19 THR 26 HA -0.02 0.20 0.58 -0.75 4.39 4.40 1um7A19 THR 26 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1um7A19 THR 26 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 1um7A19 GLY 27 H -0.04 0.00 0.06 -0.55 8.43 7.91 1um7A19 GLY 27 HA2 -0.07 0.26 0.26 -0.51 4.01 3.95 1um7A19 GLY 27 HA3 -0.12 0.04 0.50 -0.51 4.01 3.92 1um7A19 LEU 28 H -0.32 0.23 0.18 -0.55 8.37 7.92 1um7A19 LEU 28 HA -0.03 0.21 0.68 -0.75 4.35 4.45 1um7A19 LEU 28 HB2 -1.02 0.05 0.09 -0.04 1.64 0.72 1um7A19 LEU 28 HB3 0.23 0.01 0.05 -0.04 1.64 1.89 1um7A19 LEU 28 HG 0.20 0.01 -0.01 -0.04 1.64 1.81 1um7A19 LEU 28 HD13 0.03 0.01 -0.19 -0.04 0.93 0.73 1um7A19 LEU 28 HD23 -0.17 0.01 0.01 -0.04 0.89 0.70 1um7A19 GLY 29 H -0.17 0.04 -0.05 -0.55 8.43 7.70 1um7A19 GLY 29 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 1um7A19 GLY 29 HA3 -0.00 0.02 0.58 -0.51 4.01 4.09 1um7A19 PHE 30 H -0.31 0.13 0.04 -0.55 8.34 7.65 1um7A19 PHE 30 HA -0.05 0.19 0.73 -0.75 4.62 4.73 1um7A19 PHE 30 HB2 -0.09 0.09 0.08 -0.04 3.15 3.19 1um7A19 PHE 30 HB3 -0.09 0.07 -0.40 -0.04 3.06 2.60 1um7A19 PHE 30 HD2 -0.03 0.20 -0.50 -0.04 7.28 6.90 1um7A19 PHE 30 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 1um7A19 PHE 30 HZ -0.02 0.03 -0.07 -0.04 7.32 7.22 1um7A19 ASN 31 H 0.25 0.58 0.32 -0.55 8.53 9.13 1um7A19 ASN 31 HA 0.12 0.21 0.79 -0.75 4.76 5.12 1um7A19 ASN 31 HB2 0.25 -0.01 0.08 -0.04 2.88 3.16 1um7A19 ASN 31 HB3 0.17 -0.04 0.06 -0.04 2.79 2.94 1um7A19 ASN 31 HD21 0.13 -0.03 -0.09 -0.04 7.03 7.00 1um7A19 ASN 31 HD22 0.05 0.05 -0.03 -0.04 7.74 7.77 1um7A19 ILE 32 H 0.19 0.31 0.25 -0.55 8.25 8.45 1um7A19 ILE 32 HA 0.09 0.23 0.82 -0.75 4.18 4.56 1um7A19 ILE 32 HB 0.11 0.01 -0.01 -0.04 1.89 1.96 1um7A19 ILE 32 HG12 0.20 0.00 -0.11 -0.04 1.49 1.54 1um7A19 ILE 32 HG13 0.37 -0.02 0.02 -0.04 1.21 1.53 1um7A19 ILE 32 HG23 0.32 0.01 -0.36 -0.04 0.93 0.86 1um7A19 ILE 32 HD13 0.23 0.03 -0.22 -0.04 0.88 0.87 1um7A19 VAL 33 H -0.10 0.43 0.41 -0.55 8.24 8.44 1um7A19 VAL 33 HA -0.70 0.14 0.80 -0.75 4.13 3.61 1um7A19 VAL 33 HB -0.64 -0.01 0.11 -0.04 2.12 1.54 1um7A19 VAL 33 HG13 -0.10 0.06 -0.36 -0.04 0.97 0.54 1um7A19 VAL 33 HG23 -1.68 -0.02 -0.18 -0.04 0.95 -0.97 1um7A19 GLY 34 H -0.40 0.17 0.19 -0.55 8.43 7.85 1um7A19 GLY 34 HA2 0.22 0.03 0.33 -0.51 4.01 4.08 1um7A19 GLY 34 HA3 0.13 0.43 1.04 -0.51 4.01 5.09 1um7A19 GLY 35 H 0.13 0.19 0.21 -0.55 8.43 8.41 1um7A19 GLY 35 HA2 0.08 0.27 0.36 -0.51 4.01 4.21 1um7A19 GLY 35 HA3 0.09 -0.13 0.92 -0.51 4.01 4.38 1um7A19 GLU 36 H 0.10 0.10 0.18 -0.55 8.60 8.44 1um7A19 GLU 36 HA 0.06 0.19 0.89 -0.75 4.29 4.68 1um7A19 GLU 36 HB2 0.05 0.08 0.01 -0.04 2.09 2.18 1um7A19 GLU 36 HB3 0.07 0.09 -0.15 -0.04 1.99 1.96 1um7A19 GLU 36 HG2 0.12 0.03 -0.06 -0.04 2.34 2.39 1um7A19 GLU 36 HG3 0.10 -0.15 0.19 -0.04 2.34 2.45 1um7A19 ASP 37 H 0.04 0.21 0.10 -0.55 8.40 8.21 1um7A19 ASP 37 HA 0.03 0.06 0.30 -0.75 4.63 4.27 1um7A19 ASP 37 HB2 0.03 0.10 -0.35 -0.04 2.71 2.45 1um7A19 ASP 37 HB3 0.03 0.07 0.18 -0.04 2.70 2.94 1um7A19 GLY 38 H 0.05 -0.13 -0.74 -0.55 8.43 7.07 1um7A19 GLY 38 HA2 0.06 -0.07 0.16 -0.51 4.01 3.65 1um7A19 GLY 38 HA3 0.04 0.11 0.32 -0.51 4.01 3.97 1um7A19 GLU 39 H 0.09 0.05 -0.02 -0.55 8.60 8.18 1um7A19 GLU 39 HA 0.08 0.19 0.60 -0.75 4.29 4.41 1um7A19 GLU 39 HB2 0.08 -0.01 0.11 -0.04 2.09 2.23 1um7A19 GLU 39 HB3 0.06 0.08 0.10 -0.04 1.99 2.18 1um7A19 GLU 39 HG2 0.15 -0.33 0.23 -0.04 2.34 2.35 1um7A19 GLU 39 HG3 0.27 0.18 -0.13 -0.04 2.34 2.62 1um7A19 GLY 40 H 0.13 -0.20 -0.06 -0.55 8.43 7.76 1um7A19 GLY 40 HA2 0.06 0.17 0.30 -0.51 4.01 4.03 1um7A19 GLY 40 HA3 0.13 0.25 0.87 -0.51 4.01 4.75 1um7A19 ILE 41 H -0.12 0.27 0.19 -0.55 8.25 8.04 1um7A19 ILE 41 HA 0.14 0.36 1.12 -0.75 4.18 5.05 1um7A19 ILE 41 HB -0.07 0.04 0.08 -0.04 1.89 1.90 1um7A19 ILE 41 HG12 0.02 -0.08 -0.21 -0.04 1.49 1.18 1um7A19 ILE 41 HG13 0.02 0.01 -0.12 -0.04 1.21 1.07 1um7A19 ILE 41 HG23 0.00 0.01 0.00 -0.04 0.93 0.91 1um7A19 ILE 41 HD13 0.06 0.03 -0.39 -0.04 0.88 0.54 1um7A19 PHE 42 H 0.07 0.43 0.41 -0.55 8.34 8.69 1um7A19 PHE 42 HA -0.03 0.17 0.72 -0.75 4.62 4.73 1um7A19 PHE 42 HB2 0.08 -0.02 -0.15 -0.04 3.15 3.02 1um7A19 PHE 42 HB3 0.23 0.04 -0.12 -0.04 3.06 3.17 1um7A19 PHE 42 HD2 0.24 -0.04 -0.47 -0.04 7.28 6.96 1um7A19 PHE 42 HE2 0.14 0.04 -0.14 -0.04 7.38 7.38 1um7A19 PHE 42 HZ 0.09 0.04 -0.02 -0.04 7.32 7.38 1um7A19 VAL 43 H -0.09 0.32 0.27 -0.55 8.24 8.19 1um7A19 VAL 43 HA 0.01 0.33 0.63 -0.75 4.13 4.35 1um7A19 VAL 43 HB -0.25 -0.41 0.30 -0.04 2.12 1.72 1um7A19 VAL 43 HG13 -0.08 0.03 -0.22 -0.04 0.97 0.66 1um7A19 VAL 43 HG23 -0.32 -0.01 0.06 -0.04 0.95 0.64 1um7A19 SER 44 H 0.11 0.08 -0.26 -0.55 8.46 7.85 1um7A19 SER 44 HA 0.34 0.26 0.65 -0.75 4.49 4.99 1um7A19 SER 44 HB2 0.12 0.11 -0.06 -0.04 3.95 4.08 1um7A19 SER 44 HB3 0.10 -0.05 -0.17 -0.04 3.93 3.77 1um7A19 PHE 45 H 0.18 0.02 0.15 -0.55 8.34 8.14 1um7A19 PHE 45 HA 0.03 0.20 0.42 -0.75 4.62 4.51 1um7A19 PHE 45 HB2 0.06 0.27 -0.13 -0.04 3.15 3.30 1um7A19 PHE 45 HB3 0.05 -0.13 -0.18 -0.04 3.06 2.76 1um7A19 PHE 45 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.08 1um7A19 PHE 45 HE2 0.02 -0.05 -0.16 -0.04 7.38 7.16 1um7A19 PHE 45 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1um7A19 ILE 46 H -1.57 0.31 0.07 -0.55 8.25 6.52 1um7A19 ILE 46 HA -0.25 0.13 1.00 -0.75 4.18 4.30 1um7A19 ILE 46 HB -0.36 -0.04 0.03 -0.04 1.89 1.49 1um7A19 ILE 46 HG12 -0.14 0.00 -0.80 -0.04 1.49 0.51 1um7A19 ILE 46 HG13 -0.21 -0.17 -0.36 -0.04 1.21 0.43 1um7A19 ILE 46 HG23 -0.15 0.14 -0.19 -0.04 0.93 0.70 1um7A19 ILE 46 HD13 -0.11 0.09 -0.26 -0.04 0.88 0.55 1um7A19 LEU 47 H -0.12 0.26 -0.15 -0.55 8.37 7.82 1um7A19 LEU 47 HA 0.21 0.08 0.36 -0.75 4.35 4.25 1um7A19 LEU 47 HB2 0.16 -0.02 -0.02 -0.04 1.64 1.72 1um7A19 LEU 47 HB3 0.02 -0.13 0.08 -0.04 1.64 1.57 1um7A19 LEU 47 HG 0.08 0.07 -0.06 -0.04 1.64 1.69 1um7A19 LEU 47 HD13 0.12 0.02 -0.02 -0.04 0.93 1.02 1um7A19 LEU 47 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 1um7A19 ALA 48 H 0.10 0.16 0.15 -0.55 8.40 8.27 1um7A19 ALA 48 HA -0.02 0.18 0.81 -0.75 4.34 4.55 1um7A19 ALA 48 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 1um7A19 GLY 49 H -0.01 0.24 0.13 -0.55 8.43 8.24 1um7A19 GLY 49 HA2 0.00 0.07 0.35 -0.51 4.01 3.91 1um7A19 GLY 49 HA3 0.01 0.20 0.81 -0.51 4.01 4.52 1um7A19 GLY 50 H -0.00 0.09 -0.42 -0.55 8.43 7.55 1um7A19 GLY 50 HA2 0.01 0.14 0.36 -0.51 4.01 4.01 1um7A19 GLY 50 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 1um7A19 PRO 51 HA -0.00 0.12 0.67 -0.51 4.44 4.71 1um7A19 PRO 51 HB2 -0.00 -0.11 0.12 -0.04 2.28 2.25 1um7A19 PRO 51 HB3 0.03 0.22 0.23 -0.04 2.02 2.46 1um7A19 PRO 51 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1um7A19 PRO 51 HG3 0.03 0.21 -0.08 -0.04 2.03 2.15 1um7A19 PRO 51 HD2 0.00 0.05 -0.38 -0.04 3.68 3.32 1um7A19 PRO 51 HD3 0.01 0.06 0.13 -0.04 3.65 3.80 1um7A19 ALA 52 H 0.04 0.40 0.12 -0.55 8.40 8.41 1um7A19 ALA 52 HA 0.00 0.04 0.34 -0.75 4.34 3.96 1um7A19 ALA 52 HB3 0.15 0.07 -0.08 -0.04 1.41 1.51 1um7A19 ASP 53 H -0.02 -0.12 -0.96 -0.55 8.40 6.75 1um7A19 ASP 53 HA -0.06 0.38 0.92 -0.75 4.63 5.11 1um7A19 ASP 53 HB2 -0.07 0.27 0.03 -0.04 2.71 2.90 1um7A19 ASP 53 HB3 -0.03 -0.16 0.06 -0.04 2.70 2.52 1um7A19 LEU 54 H -0.02 0.80 0.11 -0.55 8.37 8.72 1um7A19 LEU 54 HA -0.01 0.05 0.43 -0.75 4.35 4.06 1um7A19 LEU 54 HB2 -0.00 -0.07 0.18 -0.04 1.64 1.71 1um7A19 LEU 54 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1um7A19 LEU 54 HG -0.00 0.04 -0.16 -0.04 1.64 1.48 1um7A19 LEU 54 HD13 0.01 -0.06 0.06 -0.04 0.93 0.90 1um7A19 LEU 54 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.84 1um7A19 SER 55 H -0.03 0.30 0.08 -0.55 8.46 8.26 1um7A19 SER 55 HA -0.05 -0.01 0.34 -0.75 4.49 4.02 1um7A19 SER 55 HB2 -0.09 -0.05 0.06 -0.04 3.95 3.83 1um7A19 SER 55 HB3 -0.09 -0.02 0.22 -0.04 3.93 3.99 1um7A19 GLY 56 H -0.04 0.20 -1.10 -0.55 8.43 6.94 1um7A19 GLY 56 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 1um7A19 GLY 56 HA3 -0.03 0.06 0.65 -0.51 4.01 4.18 1um7A19 GLU 57 H -0.06 -0.01 -0.35 -0.55 8.60 7.63 1um7A19 GLU 57 HA -0.06 0.22 0.87 -0.75 4.29 4.56 1um7A19 GLU 57 HB2 -0.08 -0.05 -0.09 -0.04 2.09 1.83 1um7A19 GLU 57 HB3 -0.07 -0.11 0.06 -0.04 1.99 1.83 1um7A19 GLU 57 HG2 -0.05 0.07 -0.52 -0.04 2.34 1.80 1um7A19 GLU 57 HG3 -0.06 -0.03 -0.10 -0.04 2.34 2.11 1um7A19 LEU 58 H -0.13 0.03 0.03 -0.55 8.37 7.75 1um7A19 LEU 58 HA -0.23 -0.09 0.36 -0.75 4.35 3.63 1um7A19 LEU 58 HB2 -0.14 -0.08 -0.36 -0.04 1.64 1.01 1um7A19 LEU 58 HB3 -0.15 0.20 0.08 -0.04 1.64 1.73 1um7A19 LEU 58 HG -0.31 -0.01 0.00 -0.04 1.64 1.29 1um7A19 LEU 58 HD13 -0.47 -0.02 -0.08 -0.04 0.93 0.31 1um7A19 LEU 58 HD23 -0.37 -0.01 -0.05 -0.04 0.89 0.42 1um7A19 ARG 59 H -0.34 0.13 0.06 -0.55 8.46 7.76 1um7A19 ARG 59 HA -0.23 0.26 0.66 -0.75 4.34 4.28 1um7A19 ARG 59 HB2 -0.90 -0.06 -0.21 -0.04 1.90 0.69 1um7A19 ARG 59 HB3 -0.35 0.04 -0.14 -0.04 1.80 1.32 1um7A19 ARG 59 HG2 -0.18 0.39 -0.32 -0.04 1.67 1.52 1um7A19 ARG 59 HG3 -0.30 -0.13 -0.52 -0.04 1.67 0.68 1um7A19 ARG 59 HD2 0.06 -0.04 -0.13 -0.04 3.22 3.07 1um7A19 ARG 59 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.01 1um7A19 ARG 60 H -0.19 0.21 -0.03 -0.55 8.46 7.90 1um7A19 ARG 60 HA -0.22 -0.07 0.11 -0.75 4.34 3.40 1um7A19 ARG 60 HB2 -0.11 -0.12 -0.01 -0.04 1.90 1.62 1um7A19 ARG 60 HB3 -0.05 0.04 0.12 -0.04 1.80 1.86 1um7A19 ARG 60 HG2 -0.00 0.04 -0.26 -0.04 1.67 1.41 1um7A19 ARG 60 HG3 0.03 -0.03 -0.68 -0.04 1.67 0.95 1um7A19 ARG 60 HD2 0.27 -0.08 0.09 -0.04 3.22 3.46 1um7A19 ARG 60 HD3 0.14 -0.05 0.02 -0.04 3.22 3.29 1um7A19 GLY 61 H -0.39 -0.00 0.40 -0.55 8.43 7.89 1um7A19 GLY 61 HA2 -0.99 0.08 0.24 -0.51 4.01 2.82 1um7A19 GLY 61 HA3 -0.23 0.15 0.70 -0.51 4.01 4.13 1um7A19 ASP 62 H -0.24 0.00 0.29 -0.55 8.40 7.91 1um7A19 ASP 62 HA -0.03 0.17 1.02 -0.75 4.63 5.03 1um7A19 ASP 62 HB2 -0.29 0.09 0.06 -0.04 2.71 2.52 1um7A19 ASP 62 HB3 -0.23 -0.04 -0.19 -0.04 2.70 2.20 1um7A19 ARG 63 H -0.08 0.64 0.33 -0.55 8.46 8.80 1um7A19 ARG 63 HA -0.88 0.21 0.82 -0.75 4.34 3.74 1um7A19 ARG 63 HB2 -0.55 -0.02 0.22 -0.04 1.90 1.51 1um7A19 ARG 63 HB3 -0.27 -0.08 0.28 -0.04 1.80 1.69 1um7A19 ARG 63 HG2 -0.55 0.01 -0.17 -0.04 1.67 0.92 1um7A19 ARG 63 HG3 -1.93 0.15 0.12 -0.04 1.67 -0.03 1um7A19 ARG 63 HD2 -0.03 0.03 0.07 -0.04 3.22 3.24 1um7A19 ARG 63 HD3 -0.13 -0.07 0.05 -0.04 3.22 3.03 1um7A19 ILE 64 H -0.32 0.16 -0.08 -0.55 8.25 7.45 1um7A19 ILE 64 HA -0.18 0.01 0.43 -0.75 4.18 3.69 1um7A19 ILE 64 HB -0.11 -0.06 0.01 -0.04 1.89 1.70 1um7A19 ILE 64 HG12 -0.19 0.01 -0.05 -0.04 1.49 1.23 1um7A19 ILE 64 HG13 -0.10 0.00 -0.11 -0.04 1.21 0.96 1um7A19 ILE 64 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.61 1um7A19 ILE 64 HD13 -0.37 0.01 -0.17 -0.04 0.88 0.31 1um7A19 LEU 65 H -0.12 0.77 0.65 -0.55 8.37 9.13 1um7A19 LEU 65 HA -0.08 0.06 0.64 -0.75 4.35 4.21 1um7A19 LEU 65 HB2 -0.07 0.20 0.21 -0.04 1.64 1.93 1um7A19 LEU 65 HB3 -0.05 -0.08 0.04 -0.04 1.64 1.51 1um7A19 LEU 65 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1um7A19 LEU 65 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1um7A19 LEU 65 HD23 -0.11 -0.02 0.07 -0.04 0.89 0.78 1um7A19 SER 66 H -0.06 0.43 0.33 -0.55 8.46 8.61 1um7A19 SER 66 HA -0.02 0.27 0.70 -0.75 4.49 4.69 1um7A19 SER 66 HB2 -0.01 -0.29 -0.04 -0.04 3.95 3.57 1um7A19 SER 66 HB3 -0.02 0.02 -0.22 -0.04 3.93 3.67 1um7A19 VAL 67 H 0.00 0.31 0.29 -0.55 8.24 8.29 1um7A19 VAL 67 HA 0.01 0.21 1.06 -0.75 4.13 4.65 1um7A19 VAL 67 HB 0.04 0.03 -0.11 -0.04 2.12 2.04 1um7A19 VAL 67 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 1um7A19 VAL 67 HG23 0.05 0.02 -0.31 -0.04 0.95 0.66 1um7A19 ASN 68 H 0.01 0.84 0.23 -0.55 8.53 9.07 1um7A19 ASN 68 HA 0.01 -0.08 0.43 -0.75 4.76 4.37 1um7A19 ASN 68 HB2 0.02 -0.03 -0.30 -0.04 2.88 2.53 1um7A19 ASN 68 HB3 0.01 0.14 0.13 -0.04 2.79 3.03 1um7A19 ASN 68 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 1um7A19 ASN 68 HD22 0.02 0.14 0.06 -0.04 7.74 7.92 1um7A19 GLY 69 H -0.00 -0.10 -0.78 -0.55 8.43 7.00 1um7A19 GLY 69 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.59 1um7A19 GLY 69 HA3 0.00 0.18 0.64 -0.51 4.01 4.32 1um7A19 VAL 70 H -0.00 -0.20 -0.02 -0.55 8.24 7.47 1um7A19 VAL 70 HA 0.00 0.23 0.97 -0.75 4.13 4.57 1um7A19 VAL 70 HB 0.01 -0.25 0.21 -0.04 2.12 2.04 1um7A19 VAL 70 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1um7A19 VAL 70 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1um7A19 ASN 71 H 0.00 0.24 0.08 -0.55 8.53 8.30 1um7A19 ASN 71 HA -0.01 0.06 0.49 -0.75 4.76 4.56 1um7A19 ASN 71 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 1um7A19 ASN 71 HB3 0.00 0.02 0.17 -0.04 2.79 2.94 1um7A19 ASN 71 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1um7A19 ASN 71 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 1um7A19 LEU 72 H -0.01 0.51 0.46 -0.55 8.37 8.78 1um7A19 LEU 72 HA 0.01 0.17 0.77 -0.75 4.35 4.55 1um7A19 LEU 72 HB2 -0.01 0.13 -0.09 -0.04 1.64 1.63 1um7A19 LEU 72 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1um7A19 LEU 72 HG 0.01 0.02 -0.53 -0.04 1.64 1.10 1um7A19 LEU 72 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 1um7A19 LEU 72 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1um7A19 ARG 73 H -0.01 0.06 0.11 -0.55 8.46 8.07 1um7A19 ARG 73 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1um7A19 ARG 73 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.87 1um7A19 ARG 73 HB3 0.01 0.06 -0.05 -0.04 1.80 1.77 1um7A19 ARG 73 HG2 -0.01 0.03 0.12 -0.04 1.67 1.77 1um7A19 ARG 73 HG3 -0.02 0.03 0.16 -0.04 1.67 1.79 1um7A19 ARG 73 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1um7A19 ARG 73 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 1um7A19 ASN 74 H 0.01 -0.01 -0.97 -0.55 8.53 7.01 1um7A19 ASN 74 HA 0.04 0.16 0.80 -0.75 4.76 5.00 1um7A19 ASN 74 HB2 0.02 -0.03 0.11 -0.04 2.88 2.94 1um7A19 ASN 74 HB3 0.03 -0.02 0.08 -0.04 2.79 2.84 1um7A19 ASN 74 HD21 0.01 0.03 -0.12 -0.04 7.03 6.91 1um7A19 ASN 74 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 1um7A19 ALA 75 H 0.04 0.45 0.03 -0.55 8.40 8.37 1um7A19 ALA 75 HA 0.03 0.16 0.88 -0.75 4.34 4.66 1um7A19 ALA 75 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 1um7A19 THR 76 H 0.05 0.11 0.11 -0.55 8.28 8.00 1um7A19 THR 76 HA 0.08 0.07 0.61 -0.75 4.39 4.39 1um7A19 THR 76 HB 0.07 -0.02 0.20 -0.04 4.32 4.53 1um7A19 THR 76 HG23 0.05 0.04 0.02 -0.04 1.22 1.28 1um7A19 HIS 77 H 0.16 0.26 0.27 -0.55 8.41 8.56 1um7A19 HIS 77 HA 0.03 0.12 0.23 -0.75 4.63 4.26 1um7A19 HIS 77 HB2 0.03 0.35 0.29 -0.04 3.26 3.90 1um7A19 HIS 77 HB3 0.02 -0.10 0.17 -0.04 3.20 3.25 1um7A19 HIS 77 HD2 0.02 -0.09 -0.11 -0.04 6.97 6.75 1um7A19 HIS 77 HE1 -0.00 0.02 0.08 -0.04 7.75 7.81 1um7A19 GLU 78 H 0.07 0.14 -0.02 -0.55 8.60 8.25 1um7A19 GLU 78 HA -0.07 0.11 0.37 -0.75 4.29 3.94 1um7A19 GLU 78 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1um7A19 GLU 78 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1um7A19 GLU 78 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1um7A19 GLU 78 HG3 -0.05 0.03 0.05 -0.04 2.34 2.33 1um7A19 GLN 79 H 0.04 0.04 -0.25 -0.55 8.47 7.75 1um7A19 GLN 79 HA 0.02 0.06 0.27 -0.75 4.36 3.96 1um7A19 GLN 79 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 1um7A19 GLN 79 HB3 0.03 0.10 -0.05 -0.04 2.02 2.06 1um7A19 GLN 79 HG2 0.02 0.08 0.03 -0.04 2.40 2.49 1um7A19 GLN 79 HG3 0.03 -0.08 0.05 -0.04 2.39 2.35 1um7A19 GLN 79 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 1um7A19 GLN 79 HE22 0.02 0.07 0.04 -0.04 7.69 7.78 1um7A19 ALA 80 H 0.08 0.45 -0.56 -0.55 8.40 7.82 1um7A19 ALA 80 HA 0.05 0.02 0.34 -0.75 4.34 4.01 1um7A19 ALA 80 HB3 0.12 0.04 -0.03 -0.04 1.41 1.50 1um7A19 ALA 81 H 0.04 0.49 -0.08 -0.55 8.40 8.30 1um7A19 ALA 81 HA 0.02 0.04 0.55 -0.75 4.34 4.20 1um7A19 ALA 81 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.39 1um7A19 ALA 82 H -0.00 0.99 0.14 -0.55 8.40 8.98 1um7A19 ALA 82 HA -0.01 0.02 0.32 -0.75 4.34 3.91 1um7A19 ALA 82 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 1um7A19 ALA 83 H 0.02 0.23 -1.08 -0.55 8.40 7.03 1um7A19 ALA 83 HA 0.02 0.08 0.45 -0.75 4.34 4.13 1um7A19 ALA 83 HB3 0.03 0.10 0.03 -0.04 1.41 1.53 1um7A19 LEU 84 H 0.02 0.58 -0.08 -0.55 8.37 8.35 1um7A19 LEU 84 HA 0.03 0.04 0.58 -0.75 4.35 4.24 1um7A19 LEU 84 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 1um7A19 LEU 84 HB3 -0.05 -0.08 0.08 -0.04 1.64 1.55 1um7A19 LEU 84 HG 0.04 -0.07 0.01 -0.04 1.64 1.58 1um7A19 LEU 84 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1um7A19 LEU 84 HD23 0.13 -0.04 0.00 -0.04 0.89 0.95 1um7A19 LYS 85 H -0.00 0.24 -0.41 -0.55 8.42 7.70 1um7A19 LYS 85 HA -0.02 0.14 0.63 -0.75 4.32 4.32 1um7A19 LYS 85 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1um7A19 LYS 85 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1um7A19 LYS 85 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1um7A19 LYS 85 HG3 -0.03 0.02 -0.13 -0.04 1.46 1.28 1um7A19 LYS 85 HD2 -0.02 0.11 -0.49 -0.04 1.69 1.24 1um7A19 LYS 85 HD3 -0.03 -0.04 -0.15 -0.04 1.68 1.42 1um7A19 LYS 85 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.84 1um7A19 LYS 85 HE3 -0.04 -0.05 -0.09 -0.04 2.99 2.77 1um7A19 ARG 86 H 0.00 0.21 -0.29 -0.55 8.46 7.83 1um7A19 ARG 86 HA 0.00 0.11 0.63 -0.75 4.34 4.32 1um7A19 ARG 86 HB2 0.00 -0.07 0.12 -0.04 1.90 1.92 1um7A19 ARG 86 HB3 0.00 0.09 0.13 -0.04 1.80 1.97 1um7A19 ARG 86 HG2 0.01 0.07 0.14 -0.04 1.67 1.85 1um7A19 ARG 86 HG3 0.01 0.02 -0.45 -0.04 1.67 1.20 1um7A19 ARG 86 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1um7A19 ARG 86 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.08 1um7A19 ALA 87 H 0.01 -0.01 -0.70 -0.55 8.40 7.14 1um7A19 ALA 87 HA 0.01 0.07 0.35 -0.75 4.34 4.02 1um7A19 ALA 87 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1um7A19 GLY 88 H 0.02 0.10 -0.13 -0.55 8.43 7.87 1um7A19 GLY 88 HA2 0.00 0.17 0.32 -0.51 4.01 3.99 1um7A19 GLY 88 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 1um7A19 GLN 89 H 0.01 0.13 0.09 -0.55 8.47 8.16 1um7A19 GLN 89 HA 0.02 0.16 0.69 -0.75 4.36 4.48 1um7A19 GLN 89 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.23 1um7A19 GLN 89 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1um7A19 GLN 89 HG2 -0.01 0.14 0.04 -0.04 2.40 2.54 1um7A19 GLN 89 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.31 1um7A19 GLN 89 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1um7A19 GLN 89 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1um7A19 SER 90 H 0.02 0.08 0.04 -0.55 8.46 8.06 1um7A19 SER 90 HA 0.24 0.25 0.82 -0.75 4.49 5.04 1um7A19 SER 90 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 1um7A19 SER 90 HB3 0.11 0.05 0.00 -0.04 3.93 4.05 1um7A19 VAL 91 H 0.10 0.62 0.16 -0.55 8.24 8.57 1um7A19 VAL 91 HA 0.04 0.17 0.93 -0.75 4.13 4.51 1um7A19 VAL 91 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1um7A19 VAL 91 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1um7A19 VAL 91 HG23 0.04 0.07 -0.30 -0.04 0.95 0.72 1um7A19 THR 92 H 0.02 0.16 0.15 -0.55 8.28 8.06 1um7A19 THR 92 HA -0.00 0.27 0.89 -0.75 4.39 4.80 1um7A19 THR 92 HB 0.00 -0.11 0.14 -0.04 4.32 4.31 1um7A19 THR 92 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.96 1um7A19 ILE 93 H -0.02 0.84 0.37 -0.55 8.25 8.89 1um7A19 ILE 93 HA -0.03 0.11 0.97 -0.75 4.18 4.48 1um7A19 ILE 93 HB -0.10 0.06 0.21 -0.04 1.89 2.01 1um7A19 ILE 93 HG12 0.26 0.01 -0.04 -0.04 1.49 1.67 1um7A19 ILE 93 HG13 0.08 -0.04 -0.12 -0.04 1.21 1.09 1um7A19 ILE 93 HG23 -0.30 0.00 -0.12 -0.04 0.93 0.47 1um7A19 ILE 93 HD13 0.17 0.02 -0.06 -0.04 0.88 0.97 1um7A19 VAL 94 H -0.05 0.52 0.28 -0.55 8.24 8.44 1um7A19 VAL 94 HA -0.07 0.38 0.96 -0.75 4.13 4.64 1um7A19 VAL 94 HB -0.05 -0.16 0.19 -0.04 2.12 2.07 1um7A19 VAL 94 HG13 -0.04 0.03 -0.29 -0.04 0.97 0.63 1um7A19 VAL 94 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.65 1um7A19 ALA 95 H -0.12 0.47 0.31 -0.55 8.40 8.51 1um7A19 ALA 95 HA -0.14 0.26 1.07 -0.75 4.34 4.77 1um7A19 ALA 95 HB3 -0.22 -0.02 -0.39 -0.04 1.41 0.73 1um7A19 GLN 96 H -0.11 0.59 0.25 -0.55 8.47 8.65 1um7A19 GLN 96 HA -0.01 0.19 1.03 -0.75 4.36 4.81 1um7A19 GLN 96 HB2 0.01 0.30 -0.59 -0.04 2.15 1.83 1um7A19 GLN 96 HB3 -0.03 -0.11 -0.10 -0.04 2.02 1.74 1um7A19 GLN 96 HG2 -0.05 -0.06 0.19 -0.04 2.40 2.44 1um7A19 GLN 96 HG3 0.04 0.01 -0.28 -0.04 2.39 2.11 1um7A19 GLN 96 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.88 1um7A19 GLN 96 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1um7A19 TYR 97 H 0.12 0.24 0.08 -0.55 8.29 8.18 1um7A19 TYR 97 HA -0.03 0.02 0.47 -0.75 4.56 4.26 1um7A19 TYR 97 HB2 -0.03 -0.03 0.15 -0.04 3.06 3.11 1um7A19 TYR 97 HB3 -0.01 0.12 0.29 -0.04 2.98 3.34 1um7A19 TYR 97 HD2 -0.01 0.08 -0.08 -0.04 7.15 7.10 1um7A19 TYR 97 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.72 1um7A19 ARG 98 H 0.23 0.20 0.50 -0.55 8.46 8.84 1um7A19 ARG 98 HA 0.15 0.24 1.09 -0.75 4.34 5.07 1um7A19 ARG 98 HB2 0.15 0.13 -0.02 -0.04 1.90 2.12 1um7A19 ARG 98 HB3 0.38 -0.07 0.29 -0.04 1.80 2.36 1um7A19 ARG 98 HG2 0.25 -0.08 0.06 -0.04 1.67 1.85 1um7A19 ARG 98 HG3 0.14 -0.10 0.06 -0.04 1.67 1.72 1um7A19 ARG 98 HD2 0.09 0.10 -0.00 -0.04 3.22 3.37 1um7A19 ARG 98 HD3 0.12 0.01 0.02 -0.04 3.22 3.34 1um7A19 PRO 99 HA 0.30 0.10 0.57 -0.51 4.44 4.90 1um7A19 PRO 99 HB2 0.13 0.04 -0.03 -0.04 2.28 2.37 1um7A19 PRO 99 HB3 0.25 0.11 0.08 -0.04 2.02 2.42 1um7A19 PRO 99 HG2 -0.02 0.02 0.05 -0.04 2.03 2.05 1um7A19 PRO 99 HG3 -0.09 0.09 0.01 -0.04 2.03 2.00 1um7A19 PRO 99 HD2 0.04 0.07 0.21 -0.04 3.68 3.95 1um7A19 PRO 99 HD3 0.13 0.25 -0.30 -0.04 3.65 3.69 1um7A19 GLU 100 H 0.08 0.19 -0.06 -0.55 8.60 8.27 1um7A19 GLU 100 HA 0.02 0.11 0.35 -0.75 4.29 4.02 1um7A19 GLU 100 HB2 0.04 0.00 0.02 -0.04 2.09 2.12 1um7A19 GLU 100 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1um7A19 GLU 100 HG2 0.02 -0.02 0.06 -0.04 2.34 2.35 1um7A19 GLU 100 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1um7A19 GLU 101 H 0.11 0.10 -0.46 -0.55 8.60 7.80 1um7A19 GLU 101 HA -0.09 0.16 0.64 -0.75 4.29 4.25 1um7A19 GLU 101 HB2 0.28 0.07 0.10 -0.04 2.09 2.51 1um7A19 GLU 101 HB3 -0.26 0.04 -0.04 -0.04 1.99 1.69 1um7A19 GLU 101 HG2 0.07 -0.08 -0.09 -0.04 2.34 2.20 1um7A19 GLU 101 HG3 0.21 0.04 0.02 -0.04 2.34 2.56 1um7A19 TYR 102 H 0.15 0.40 0.02 -0.55 8.29 8.31 1um7A19 TYR 102 HA -0.17 -0.00 0.28 -0.75 4.56 3.91 1um7A19 TYR 102 HB2 0.22 0.01 0.06 -0.04 3.06 3.32 1um7A19 TYR 102 HB3 0.10 0.07 0.13 -0.04 2.98 3.23 1um7A19 TYR 102 HD2 0.21 -0.03 -0.09 -0.04 7.15 7.19 1um7A19 TYR 102 HE2 0.06 -0.03 -0.15 -0.04 6.85 6.69 1um7A19 SER 103 H -0.03 0.24 -0.97 -0.55 8.46 7.15 1um7A19 SER 103 HA -0.08 0.01 0.28 -0.75 4.49 3.94 1um7A19 SER 103 HB2 -0.03 0.06 0.06 -0.04 3.95 4.01 1um7A19 SER 103 HB3 -0.10 0.09 0.04 -0.04 3.93 3.92 1um7A19 ARG 104 H -0.30 0.40 -0.20 -0.55 8.46 7.81 1um7A19 ARG 104 HA -0.23 0.00 0.32 -0.75 4.34 3.68 1um7A19 ARG 104 HB2 -0.83 -0.02 0.06 -0.04 1.90 1.07 1um7A19 ARG 104 HB3 -0.44 -0.04 -0.01 -0.04 1.80 1.27 1um7A19 ARG 104 HG2 -0.24 -0.04 0.05 -0.04 1.67 1.40 1um7A19 ARG 104 HG3 -0.24 -0.02 0.10 -0.04 1.67 1.47 1um7A19 ARG 104 HD2 -0.39 0.31 0.14 -0.04 3.22 3.23 1um7A19 ARG 104 HD3 -0.43 -0.07 0.02 -0.04 3.22 2.70 1um7A19 PHE 105 H -0.63 0.13 -0.23 -0.55 8.34 7.06 1um7A19 PHE 105 HA -0.18 -0.03 0.41 -0.75 4.62 4.06 1um7A19 PHE 105 HB2 -0.83 0.15 0.09 -0.04 3.15 2.52 1um7A19 PHE 105 HB3 -0.26 0.01 -0.04 -0.04 3.06 2.72 1um7A19 PHE 105 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.11 1um7A19 PHE 105 HE2 -0.23 -0.01 -0.16 -0.04 7.38 6.94 1um7A19 PHE 105 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.13 1um7A19 GLU 106 H -0.51 0.63 -0.10 -0.55 8.60 8.07 1um7A19 GLU 106 HA -0.24 -0.03 0.25 -0.75 4.29 3.52 1um7A19 GLU 106 HB2 -0.19 0.05 0.17 -0.04 2.09 2.08 1um7A19 GLU 106 HB3 -0.07 -0.05 -0.05 -0.04 1.99 1.78 1um7A19 GLU 106 HG2 -0.13 -0.02 -0.09 -0.04 2.34 2.05 1um7A19 GLU 106 HG3 0.10 -0.07 -0.05 -0.04 2.34 2.27 1um7A19 SER 107 H -0.12 0.44 -0.21 -0.55 8.46 8.03 1um7A19 SER 107 HA -0.04 -0.06 0.32 -0.75 4.49 3.95 1um7A19 SER 107 HB2 -0.08 0.12 0.14 -0.04 3.95 4.08 1um7A19 SER 107 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 1um7A19 SER 108 H -0.05 0.22 -0.08 -0.55 8.46 8.01 1um7A19 SER 108 HA -0.01 -0.07 0.49 -0.75 4.49 4.15 1um7A19 SER 108 HB2 0.04 0.03 0.20 -0.04 3.95 4.18 1um7A19 SER 108 HB3 0.03 -0.06 0.01 -0.04 3.93 3.86 1um7A19 GLY 109 H 0.00 0.08 0.31 -0.55 8.43 8.28 1um7A19 GLY 109 HA2 0.02 0.19 0.91 -0.51 4.01 4.62 1um7A19 GLY 109 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1um7A19 PRO 110 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1um7A19 PRO 110 HB2 -0.01 -0.03 -0.03 -0.04 2.28 2.16 1um7A19 PRO 110 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1um7A19 PRO 110 HG2 -0.02 0.00 0.01 -0.04 2.03 1.97 1um7A19 PRO 110 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 1um7A19 PRO 110 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1um7A19 PRO 110 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 1um7A19 SER 111 H -0.00 0.12 0.06 -0.55 8.46 8.09 1um7A19 SER 111 HA -0.00 0.27 1.01 -0.75 4.49 5.01 1um7A19 SER 111 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1um7A19 SER 111 HB3 -0.00 -0.04 0.23 -0.04 3.93 4.08 1um7A19 SER 112 H -0.01 0.26 -0.05 -0.55 8.46 8.11 1um7A19 SER 112 HA -0.02 0.20 0.93 -0.75 4.49 4.85 1um7A19 SER 112 HB2 -0.03 0.08 -0.04 -0.04 3.95 3.91 1um7A19 SER 112 HB3 -0.03 -0.06 0.08 -0.04 3.93 3.88 1um7A19 GLY 113 H -0.02 0.09 0.04 -0.55 8.43 8.00 1um7A19 GLY 113 HA2 -0.01 0.13 0.19 -0.51 4.01 3.81 1um7A19 GLY 113 HA3 -0.01 0.04 0.19 -0.51 4.01 3.72