============================================================================= 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 11.820 -1.742 -9.027 -99.200 -91.000 PHE 30 1.000 3.797 -0.117 0.791 -99.200 -91.000 PHE 42 1.000 -7.486 4.936 3.130 -99.200 -91.000 PHE 45 1.000 7.603 5.594 8.174 -99.200 -91.000 HIS 77 0.900 -2.553 -3.677 8.907 -99.200 -91.000 TYR 97 0.840 -0.303 12.832 -2.009 -99.200 -91.000 TYR 102 0.840 -2.592 8.366 6.873 -99.200 -91.000 PHE 105 1.000 -7.441 4.053 8.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um7A4 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 1um7A4 GLY 1 HA3 -0.00 -0.06 0.21 -0.51 4.01 3.65 1um7A4 SER 2 H -0.00 0.27 0.19 -0.55 8.46 8.37 1um7A4 SER 2 HA -0.00 0.08 0.44 -0.75 4.49 4.26 1um7A4 SER 2 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 1um7A4 SER 2 HB3 -0.00 0.16 -0.25 -0.04 3.93 3.80 1um7A4 SER 3 H -0.00 0.25 0.22 -0.55 8.46 8.39 1um7A4 SER 3 HA -0.00 0.21 0.79 -0.75 4.49 4.74 1um7A4 SER 3 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.85 1um7A4 SER 3 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1um7A4 GLY 4 H -0.00 0.27 0.21 -0.55 8.43 8.36 1um7A4 GLY 4 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1um7A4 GLY 4 HA3 -0.00 0.14 0.74 -0.51 4.01 4.38 1um7A4 SER 5 H -0.00 0.07 0.14 -0.55 8.46 8.12 1um7A4 SER 5 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1um7A4 SER 5 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1um7A4 SER 5 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.02 1um7A4 SER 6 H -0.00 0.24 0.26 -0.55 8.46 8.42 1um7A4 SER 6 HA -0.00 0.14 0.59 -0.75 4.49 4.47 1um7A4 SER 6 HB2 -0.00 0.10 -0.21 -0.04 3.95 3.80 1um7A4 SER 6 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.79 1um7A4 GLY 7 H -0.00 0.25 0.09 -0.55 8.43 8.22 1um7A4 GLY 7 HA2 -0.00 0.01 0.49 -0.51 4.01 4.00 1um7A4 GLY 7 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 1um7A4 ARG 8 H -0.00 0.10 0.15 -0.55 8.46 8.16 1um7A4 ARG 8 HA -0.00 0.11 0.60 -0.75 4.34 4.30 1um7A4 ARG 8 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 1um7A4 ARG 8 HB3 -0.00 0.10 0.11 -0.04 1.80 1.97 1um7A4 ARG 8 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1um7A4 ARG 8 HG3 -0.00 -0.10 0.05 -0.04 1.67 1.58 1um7A4 ARG 8 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1um7A4 ARG 8 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1um7A4 PRO 9 HA -0.00 0.10 0.48 -0.51 4.44 4.50 1um7A4 PRO 9 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.22 1um7A4 PRO 9 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1um7A4 PRO 9 HG2 -0.00 0.06 0.00 -0.04 2.03 2.05 1um7A4 PRO 9 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1um7A4 PRO 9 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1um7A4 PRO 9 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 1um7A4 GLY 10 H -0.00 -0.03 0.10 -0.55 8.43 7.95 1um7A4 GLY 10 HA2 -0.00 0.25 0.88 -0.51 4.01 4.63 1um7A4 GLY 10 HA3 -0.00 -0.00 0.28 -0.51 4.01 3.78 1um7A4 GLY 11 H -0.00 0.00 0.08 -0.55 8.43 7.97 1um7A4 GLY 11 HA2 0.00 -0.01 0.35 -0.51 4.01 3.83 1um7A4 GLY 11 HA3 -0.00 0.29 0.88 -0.51 4.01 4.68 1um7A4 ASP 12 H -0.00 0.14 0.12 -0.55 8.40 8.10 1um7A4 ASP 12 HA -0.01 0.18 0.61 -0.75 4.63 4.66 1um7A4 ASP 12 HB2 0.00 -0.04 0.31 -0.04 2.71 2.94 1um7A4 ASP 12 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1um7A4 ALA 13 H -0.02 0.41 0.10 -0.55 8.40 8.34 1um7A4 ALA 13 HA 0.04 0.09 0.44 -0.75 4.34 4.15 1um7A4 ALA 13 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 1um7A4 ARG 14 H 0.02 0.51 -0.06 -0.55 8.46 8.38 1um7A4 ARG 14 HA 0.03 0.35 0.98 -0.75 4.34 4.94 1um7A4 ARG 14 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.79 1um7A4 ARG 14 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1um7A4 ARG 14 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.54 1um7A4 ARG 14 HG3 -0.02 0.22 -0.19 -0.04 1.67 1.63 1um7A4 ARG 14 HD2 -0.03 0.03 -0.30 -0.04 3.22 2.88 1um7A4 ARG 14 HD3 -0.01 -0.11 -0.35 -0.04 3.22 2.71 1um7A4 GLU 15 H 0.02 0.08 0.20 -0.55 8.60 8.34 1um7A4 GLU 15 HA 0.01 0.08 0.44 -0.75 4.29 4.07 1um7A4 GLU 15 HB2 0.01 -0.04 0.20 -0.04 2.09 2.22 1um7A4 GLU 15 HB3 0.00 0.16 0.09 -0.04 1.99 2.20 1um7A4 GLU 15 HG2 0.00 0.03 0.12 -0.04 2.34 2.45 1um7A4 GLU 15 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1um7A4 PRO 16 HA -0.02 0.10 0.35 -0.51 4.44 4.36 1um7A4 PRO 16 HB2 -0.03 -0.01 -0.16 -0.04 2.28 2.04 1um7A4 PRO 16 HB3 -0.03 0.03 -0.07 -0.04 2.02 1.91 1um7A4 PRO 16 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 1um7A4 PRO 16 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1um7A4 PRO 16 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 1um7A4 PRO 16 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 1um7A4 ARG 17 H -0.04 0.54 0.18 -0.55 8.46 8.59 1um7A4 ARG 17 HA -0.01 0.16 0.90 -0.75 4.34 4.63 1um7A4 ARG 17 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.83 1um7A4 ARG 17 HB3 -0.00 0.05 -0.14 -0.04 1.80 1.67 1um7A4 ARG 17 HG2 -0.05 0.15 0.27 -0.04 1.67 2.00 1um7A4 ARG 17 HG3 -0.04 -0.04 -0.17 -0.04 1.67 1.38 1um7A4 ARG 17 HD2 0.01 0.01 0.04 -0.04 3.22 3.23 1um7A4 ARG 17 HD3 -0.05 -0.06 -0.07 -0.04 3.22 2.99 1um7A4 LYS 18 H -0.02 0.17 0.09 -0.55 8.42 8.11 1um7A4 LYS 18 HA -0.03 0.01 0.48 -0.75 4.32 4.03 1um7A4 LYS 18 HB2 -0.01 0.01 0.08 -0.04 1.87 1.90 1um7A4 LYS 18 HB3 -0.01 0.03 0.10 -0.04 1.79 1.86 1um7A4 LYS 18 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 1um7A4 LYS 18 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 1um7A4 LYS 18 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1um7A4 LYS 18 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.53 1um7A4 LYS 18 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1um7A4 LYS 18 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1um7A4 ILE 19 H -0.04 0.65 0.32 -0.55 8.25 8.63 1um7A4 ILE 19 HA -0.02 0.15 0.98 -0.75 4.18 4.54 1um7A4 ILE 19 HB -0.09 0.15 0.30 -0.04 1.89 2.21 1um7A4 ILE 19 HG12 -0.06 -0.04 -0.17 -0.04 1.49 1.18 1um7A4 ILE 19 HG13 -0.05 -0.02 -0.61 -0.04 1.21 0.48 1um7A4 ILE 19 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1um7A4 ILE 19 HD13 -0.13 -0.02 0.01 -0.04 0.88 0.70 1um7A4 ILE 20 H 0.03 0.26 0.09 -0.55 8.25 8.08 1um7A4 ILE 20 HA 0.01 0.26 1.16 -0.75 4.18 4.86 1um7A4 ILE 20 HB 0.05 0.01 0.12 -0.04 1.89 2.03 1um7A4 ILE 20 HG12 -0.02 0.01 -0.22 -0.04 1.49 1.21 1um7A4 ILE 20 HG13 -0.01 -0.14 -0.26 -0.04 1.21 0.77 1um7A4 ILE 20 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 1um7A4 ILE 20 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 1um7A4 LEU 21 H 0.06 0.27 0.27 -0.55 8.37 8.41 1um7A4 LEU 21 HA 0.17 0.17 0.79 -0.75 4.35 4.74 1um7A4 LEU 21 HB2 0.15 -0.04 0.10 -0.04 1.64 1.81 1um7A4 LEU 21 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.69 1um7A4 LEU 21 HG 0.17 0.02 -0.12 -0.04 1.64 1.68 1um7A4 LEU 21 HD13 0.05 0.02 -0.36 -0.04 0.93 0.60 1um7A4 LEU 21 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.76 1um7A4 HIS 22 H 0.25 0.13 0.15 -0.55 8.41 8.40 1um7A4 HIS 22 HA 0.00 0.47 1.10 -0.75 4.63 5.45 1um7A4 HIS 22 HB2 -0.00 -0.05 0.19 -0.04 3.26 3.36 1um7A4 HIS 22 HB3 -0.00 0.07 0.04 -0.04 3.20 3.27 1um7A4 HIS 22 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.73 1um7A4 HIS 22 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1um7A4 LYS 23 H 0.01 0.39 0.18 -0.55 8.42 8.45 1um7A4 LYS 23 HA 0.00 0.14 0.38 -0.75 4.32 4.09 1um7A4 LYS 23 HB2 -0.01 0.07 0.24 -0.04 1.87 2.12 1um7A4 LYS 23 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.61 1um7A4 LYS 23 HG2 -0.04 -0.19 -0.32 -0.04 1.46 0.87 1um7A4 LYS 23 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1um7A4 LYS 23 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 1um7A4 LYS 23 HD3 -0.04 -0.07 -0.10 -0.04 1.68 1.43 1um7A4 LYS 23 HE2 -0.03 -0.10 0.01 -0.04 2.99 2.83 1um7A4 LYS 23 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1um7A4 GLY 24 H 0.00 0.05 0.30 -0.55 8.43 8.24 1um7A4 GLY 24 HA2 0.02 0.20 0.69 -0.51 4.01 4.41 1um7A4 GLY 24 HA3 0.01 -0.06 0.38 -0.51 4.01 3.83 1um7A4 SER 25 H -0.01 -0.11 0.01 -0.55 8.46 7.80 1um7A4 SER 25 HA -0.01 0.17 0.33 -0.75 4.49 4.23 1um7A4 SER 25 HB2 -0.00 -0.13 -0.21 -0.04 3.95 3.56 1um7A4 SER 25 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.84 1um7A4 THR 26 H -0.01 0.07 0.11 -0.55 8.28 7.90 1um7A4 THR 26 HA -0.02 0.19 0.52 -0.75 4.39 4.33 1um7A4 THR 26 HB -0.01 0.04 0.03 -0.04 4.32 4.34 1um7A4 THR 26 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1um7A4 GLY 27 H -0.05 -0.00 0.02 -0.55 8.43 7.85 1um7A4 GLY 27 HA2 -0.08 0.28 0.32 -0.51 4.01 4.03 1um7A4 GLY 27 HA3 -0.14 0.03 0.43 -0.51 4.01 3.83 1um7A4 LEU 28 H -0.35 0.25 0.16 -0.55 8.37 7.89 1um7A4 LEU 28 HA -0.03 0.21 0.64 -0.75 4.35 4.41 1um7A4 LEU 28 HB2 -0.98 0.06 0.07 -0.04 1.64 0.75 1um7A4 LEU 28 HB3 0.26 -0.00 0.05 -0.04 1.64 1.91 1um7A4 LEU 28 HG 0.21 0.01 -0.01 -0.04 1.64 1.80 1um7A4 LEU 28 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.67 1um7A4 LEU 28 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.71 1um7A4 GLY 29 H -0.18 0.05 -0.10 -0.55 8.43 7.65 1um7A4 GLY 29 HA2 -0.04 0.05 0.26 -0.51 4.01 3.78 1um7A4 GLY 29 HA3 -0.02 -0.01 0.59 -0.51 4.01 4.06 1um7A4 PHE 30 H -0.33 0.15 0.05 -0.55 8.34 7.65 1um7A4 PHE 30 HA -0.12 0.14 0.71 -0.75 4.62 4.59 1um7A4 PHE 30 HB2 -0.11 0.11 0.04 -0.04 3.15 3.16 1um7A4 PHE 30 HB3 -0.10 0.04 -0.44 -0.04 3.06 2.52 1um7A4 PHE 30 HD2 -0.04 0.19 -0.55 -0.04 7.28 6.84 1um7A4 PHE 30 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 1um7A4 PHE 30 HZ -0.02 0.03 -0.10 -0.04 7.32 7.19 1um7A4 ASN 31 H 0.23 0.68 0.32 -0.55 8.53 9.22 1um7A4 ASN 31 HA 0.14 0.20 0.78 -0.75 4.76 5.12 1um7A4 ASN 31 HB2 0.28 -0.01 0.05 -0.04 2.88 3.16 1um7A4 ASN 31 HB3 0.19 -0.10 0.02 -0.04 2.79 2.86 1um7A4 ASN 31 HD21 0.18 -0.06 -0.10 -0.04 7.03 7.02 1um7A4 ASN 31 HD22 0.09 0.07 -0.03 -0.04 7.74 7.83 1um7A4 ILE 32 H 0.22 0.29 0.24 -0.55 8.25 8.45 1um7A4 ILE 32 HA 0.08 0.28 0.99 -0.75 4.18 4.78 1um7A4 ILE 32 HB 0.12 0.06 -0.04 -0.04 1.89 2.00 1um7A4 ILE 32 HG12 0.22 -0.00 -0.14 -0.04 1.49 1.53 1um7A4 ILE 32 HG13 0.33 -0.05 0.09 -0.04 1.21 1.54 1um7A4 ILE 32 HG23 0.25 0.03 -0.24 -0.04 0.93 0.93 1um7A4 ILE 32 HD13 0.21 0.03 -0.21 -0.04 0.88 0.87 1um7A4 VAL 33 H -0.11 0.58 0.41 -0.55 8.24 8.57 1um7A4 VAL 33 HA -0.63 0.18 0.83 -0.75 4.13 3.75 1um7A4 VAL 33 HB -0.36 -0.01 0.13 -0.04 2.12 1.84 1um7A4 VAL 33 HG13 -0.05 0.08 -0.37 -0.04 0.97 0.58 1um7A4 VAL 33 HG23 -0.75 0.04 -0.25 -0.04 0.95 -0.05 1um7A4 GLY 34 H -0.08 0.16 0.19 -0.55 8.43 8.16 1um7A4 GLY 34 HA2 0.45 0.04 0.37 -0.51 4.01 4.36 1um7A4 GLY 34 HA3 0.15 0.44 1.02 -0.51 4.01 5.12 1um7A4 GLY 35 H 0.16 0.16 0.26 -0.55 8.43 8.47 1um7A4 GLY 35 HA2 0.09 0.23 0.39 -0.51 4.01 4.21 1um7A4 GLY 35 HA3 0.12 -0.11 0.97 -0.51 4.01 4.48 1um7A4 GLU 36 H 0.13 0.07 0.17 -0.55 8.60 8.42 1um7A4 GLU 36 HA 0.06 0.21 1.01 -0.75 4.29 4.82 1um7A4 GLU 36 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 1um7A4 GLU 36 HB3 0.03 0.08 -0.02 -0.04 1.99 2.04 1um7A4 GLU 36 HG2 0.07 0.14 -0.38 -0.04 2.34 2.13 1um7A4 GLU 36 HG3 0.10 -0.02 -0.24 -0.04 2.34 2.14 1um7A4 ASP 37 H 0.04 0.20 0.09 -0.55 8.40 8.18 1um7A4 ASP 37 HA 0.03 0.04 0.29 -0.75 4.63 4.24 1um7A4 ASP 37 HB2 0.02 0.08 -0.29 -0.04 2.71 2.48 1um7A4 ASP 37 HB3 0.02 0.07 0.19 -0.04 2.70 2.94 1um7A4 GLY 38 H 0.05 -0.06 -0.55 -0.55 8.43 7.33 1um7A4 GLY 38 HA2 0.06 -0.07 0.16 -0.51 4.01 3.65 1um7A4 GLY 38 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 1um7A4 GLU 39 H 0.10 -0.08 -0.02 -0.55 8.60 8.06 1um7A4 GLU 39 HA 0.09 0.21 0.76 -0.75 4.29 4.59 1um7A4 GLU 39 HB2 0.12 -0.02 0.09 -0.04 2.09 2.24 1um7A4 GLU 39 HB3 0.08 0.15 0.09 -0.04 1.99 2.27 1um7A4 GLU 39 HG2 0.25 -0.16 0.22 -0.04 2.34 2.60 1um7A4 GLU 39 HG3 0.37 0.02 -0.11 -0.04 2.34 2.57 1um7A4 GLY 40 H 0.13 -0.17 0.14 -0.55 8.43 7.99 1um7A4 GLY 40 HA2 0.00 0.29 0.39 -0.51 4.01 4.19 1um7A4 GLY 40 HA3 0.03 0.21 0.85 -0.51 4.01 4.59 1um7A4 ILE 41 H -0.23 0.37 0.21 -0.55 8.25 8.05 1um7A4 ILE 41 HA 0.00 0.34 1.16 -0.75 4.18 4.93 1um7A4 ILE 41 HB -0.10 0.06 0.02 -0.04 1.89 1.83 1um7A4 ILE 41 HG12 0.00 -0.06 -0.39 -0.04 1.49 1.00 1um7A4 ILE 41 HG13 0.01 -0.07 -0.19 -0.04 1.21 0.91 1um7A4 ILE 41 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1um7A4 ILE 41 HD13 0.05 -0.01 -0.33 -0.04 0.88 0.55 1um7A4 PHE 42 H -0.02 0.41 0.24 -0.55 8.34 8.42 1um7A4 PHE 42 HA -0.11 0.02 1.04 -0.75 4.62 4.81 1um7A4 PHE 42 HB2 -0.37 -0.08 -0.08 -0.04 3.15 2.57 1um7A4 PHE 42 HB3 -0.01 0.19 0.08 -0.04 3.06 3.28 1um7A4 PHE 42 HD2 -0.00 0.17 -0.19 -0.04 7.28 7.22 1um7A4 PHE 42 HE2 0.16 0.01 -0.15 -0.04 7.38 7.36 1um7A4 PHE 42 HZ 0.11 0.03 -0.06 -0.04 7.32 7.36 1um7A4 VAL 43 H -0.08 0.51 0.06 -0.55 8.24 8.19 1um7A4 VAL 43 HA -0.02 0.32 0.71 -0.75 4.13 4.39 1um7A4 VAL 43 HB -0.25 -0.12 0.13 -0.04 2.12 1.83 1um7A4 VAL 43 HG13 -0.11 0.03 -0.26 -0.04 0.97 0.59 1um7A4 VAL 43 HG23 -0.34 -0.02 -0.12 -0.04 0.95 0.43 1um7A4 SER 44 H 0.10 0.15 -0.30 -0.55 8.46 7.86 1um7A4 SER 44 HA 0.31 0.21 0.53 -0.75 4.49 4.80 1um7A4 SER 44 HB2 0.12 0.08 -0.07 -0.04 3.95 4.04 1um7A4 SER 44 HB3 0.11 -0.02 -0.20 -0.04 3.93 3.77 1um7A4 PHE 45 H 0.16 0.07 0.10 -0.55 8.34 8.12 1um7A4 PHE 45 HA 0.01 0.17 0.36 -0.75 4.62 4.41 1um7A4 PHE 45 HB2 0.06 0.27 -0.09 -0.04 3.15 3.34 1um7A4 PHE 45 HB3 0.06 -0.11 -0.24 -0.04 3.06 2.73 1um7A4 PHE 45 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.10 1um7A4 PHE 45 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 1um7A4 PHE 45 HZ 0.02 -0.07 -0.09 -0.04 7.32 7.13 1um7A4 ILE 46 H -1.33 0.31 0.05 -0.55 8.25 6.72 1um7A4 ILE 46 HA -0.34 0.11 1.04 -0.75 4.18 4.24 1um7A4 ILE 46 HB -0.34 -0.01 0.03 -0.04 1.89 1.52 1um7A4 ILE 46 HG12 -0.18 -0.06 -0.82 -0.04 1.49 0.39 1um7A4 ILE 46 HG13 -0.21 -0.10 -0.42 -0.04 1.21 0.43 1um7A4 ILE 46 HG23 -0.16 0.12 -0.25 -0.04 0.93 0.60 1um7A4 ILE 46 HD13 -0.12 0.07 -0.35 -0.04 0.88 0.43 1um7A4 LEU 47 H -0.24 0.17 -0.28 -0.55 8.37 7.48 1um7A4 LEU 47 HA 0.17 0.08 0.30 -0.75 4.35 4.15 1um7A4 LEU 47 HB2 0.12 -0.01 -0.05 -0.04 1.64 1.66 1um7A4 LEU 47 HB3 -0.01 -0.15 0.06 -0.04 1.64 1.50 1um7A4 LEU 47 HG 0.08 0.06 -0.06 -0.04 1.64 1.68 1um7A4 LEU 47 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 1um7A4 LEU 47 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1um7A4 ALA 48 H 0.13 0.17 0.14 -0.55 8.40 8.29 1um7A4 ALA 48 HA -0.02 0.17 0.84 -0.75 4.34 4.59 1um7A4 ALA 48 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 1um7A4 GLY 49 H -0.01 0.22 0.13 -0.55 8.43 8.22 1um7A4 GLY 49 HA2 -0.00 0.08 0.34 -0.51 4.01 3.91 1um7A4 GLY 49 HA3 0.01 0.21 0.82 -0.51 4.01 4.53 1um7A4 GLY 50 H -0.01 0.07 -0.38 -0.55 8.43 7.56 1um7A4 GLY 50 HA2 -0.00 0.16 0.37 -0.51 4.01 4.03 1um7A4 GLY 50 HA3 -0.01 -0.06 0.27 -0.51 4.01 3.71 1um7A4 PRO 51 HA 0.01 0.16 0.60 -0.51 4.44 4.70 1um7A4 PRO 51 HB2 0.08 -0.11 0.07 -0.04 2.28 2.28 1um7A4 PRO 51 HB3 0.06 0.24 0.17 -0.04 2.02 2.44 1um7A4 PRO 51 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 1um7A4 PRO 51 HG3 0.03 0.19 -0.09 -0.04 2.03 2.12 1um7A4 PRO 51 HD2 0.00 0.02 -0.47 -0.04 3.68 3.19 1um7A4 PRO 51 HD3 0.00 0.07 0.11 -0.04 3.65 3.79 1um7A4 ALA 52 H 0.05 0.39 0.11 -0.55 8.40 8.40 1um7A4 ALA 52 HA 0.04 0.01 0.41 -0.75 4.34 4.03 1um7A4 ALA 52 HB3 0.15 0.07 -0.11 -0.04 1.41 1.48 1um7A4 ASP 53 H -0.02 -0.10 -0.56 -0.55 8.40 7.18 1um7A4 ASP 53 HA -0.06 0.24 0.58 -0.75 4.63 4.64 1um7A4 ASP 53 HB2 -0.08 0.31 0.10 -0.04 2.71 2.99 1um7A4 ASP 53 HB3 -0.04 -0.23 0.10 -0.04 2.70 2.49 1um7A4 LEU 54 H -0.02 0.67 -0.03 -0.55 8.37 8.44 1um7A4 LEU 54 HA -0.02 0.02 0.31 -0.75 4.35 3.91 1um7A4 LEU 54 HB2 -0.02 -0.04 0.18 -0.04 1.64 1.71 1um7A4 LEU 54 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 1um7A4 LEU 54 HG -0.01 0.11 -0.20 -0.04 1.64 1.50 1um7A4 LEU 54 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.87 1um7A4 LEU 54 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.82 1um7A4 SER 55 H -0.02 0.33 -0.13 -0.55 8.46 8.09 1um7A4 SER 55 HA -0.03 -0.00 0.35 -0.75 4.49 4.05 1um7A4 SER 55 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 1um7A4 SER 55 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.79 1um7A4 GLY 56 H -0.03 0.19 -0.60 -0.55 8.43 7.44 1um7A4 GLY 56 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 1um7A4 GLY 56 HA3 -0.02 0.10 0.64 -0.51 4.01 4.23 1um7A4 GLU 57 H -0.03 -0.06 -0.46 -0.55 8.60 7.50 1um7A4 GLU 57 HA -0.04 0.12 0.47 -0.75 4.29 4.09 1um7A4 GLU 57 HB2 -0.04 -0.15 0.11 -0.04 2.09 1.97 1um7A4 GLU 57 HB3 -0.04 -0.01 -0.04 -0.04 1.99 1.85 1um7A4 GLU 57 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1um7A4 GLU 57 HG3 -0.02 0.06 -0.10 -0.04 2.34 2.25 1um7A4 LEU 58 H -0.08 -0.02 0.04 -0.55 8.37 7.77 1um7A4 LEU 58 HA -0.19 -0.03 0.31 -0.75 4.35 3.68 1um7A4 LEU 58 HB2 -0.10 -0.05 0.12 -0.04 1.64 1.57 1um7A4 LEU 58 HB3 -0.13 0.04 -0.07 -0.04 1.64 1.44 1um7A4 LEU 58 HG -0.27 0.01 -0.01 -0.04 1.64 1.34 1um7A4 LEU 58 HD13 -0.54 -0.01 -0.09 -0.04 0.93 0.24 1um7A4 LEU 58 HD23 -0.37 0.01 -0.07 -0.04 0.89 0.42 1um7A4 ARG 59 H -0.30 0.09 0.14 -0.55 8.46 7.83 1um7A4 ARG 59 HA -0.21 0.22 0.69 -0.75 4.34 4.28 1um7A4 ARG 59 HB2 -0.79 -0.12 -0.08 -0.04 1.90 0.86 1um7A4 ARG 59 HB3 -0.36 0.01 -0.02 -0.04 1.80 1.39 1um7A4 ARG 59 HG2 -0.17 0.27 -0.24 -0.04 1.67 1.49 1um7A4 ARG 59 HG3 -0.28 0.26 -0.27 -0.04 1.67 1.34 1um7A4 ARG 59 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1um7A4 ARG 59 HD3 -0.06 -0.09 -0.02 -0.04 3.22 3.01 1um7A4 ARG 60 H -0.19 0.22 0.04 -0.55 8.46 7.98 1um7A4 ARG 60 HA -0.25 -0.03 0.29 -0.75 4.34 3.61 1um7A4 ARG 60 HB2 -0.14 -0.08 0.00 -0.04 1.90 1.64 1um7A4 ARG 60 HB3 -0.08 0.05 0.11 -0.04 1.80 1.84 1um7A4 ARG 60 HG2 -0.23 0.10 -0.42 -0.04 1.67 1.08 1um7A4 ARG 60 HG3 -0.05 -0.08 -0.40 -0.04 1.67 1.10 1um7A4 ARG 60 HD2 0.21 -0.03 0.00 -0.04 3.22 3.36 1um7A4 ARG 60 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.22 1um7A4 GLY 61 H -0.47 0.14 0.17 -0.55 8.43 7.72 1um7A4 GLY 61 HA2 -1.31 0.06 0.34 -0.51 4.01 2.60 1um7A4 GLY 61 HA3 -0.24 0.16 0.75 -0.51 4.01 4.16 1um7A4 ASP 62 H -0.30 0.36 -0.10 -0.55 8.40 7.82 1um7A4 ASP 62 HA -0.05 -0.06 0.27 -0.75 4.63 4.04 1um7A4 ASP 62 HB2 -0.28 0.17 0.09 -0.04 2.71 2.65 1um7A4 ASP 62 HB3 -0.21 -0.09 -0.17 -0.04 2.70 2.20 1um7A4 ARG 63 H -0.09 0.20 0.20 -0.55 8.46 8.22 1um7A4 ARG 63 HA -0.37 0.14 1.25 -0.75 4.34 4.61 1um7A4 ARG 63 HB2 -0.02 0.04 0.09 -0.04 1.90 1.97 1um7A4 ARG 63 HB3 -0.13 -0.07 0.29 -0.04 1.80 1.85 1um7A4 ARG 63 HG2 -0.72 0.32 -0.14 -0.04 1.67 1.09 1um7A4 ARG 63 HG3 -2.14 -0.04 -0.01 -0.04 1.67 -0.56 1um7A4 ARG 63 HD2 -0.10 -0.04 0.05 -0.04 3.22 3.09 1um7A4 ARG 63 HD3 -0.21 -0.05 -0.02 -0.04 3.22 2.90 1um7A4 ILE 64 H -0.29 0.08 0.02 -0.55 8.25 7.51 1um7A4 ILE 64 HA -0.19 -0.04 0.36 -0.75 4.18 3.55 1um7A4 ILE 64 HB -0.15 -0.00 -0.14 -0.04 1.89 1.56 1um7A4 ILE 64 HG12 -0.24 -0.08 -0.20 -0.04 1.49 0.92 1um7A4 ILE 64 HG13 -0.16 0.04 -0.22 -0.04 1.21 0.83 1um7A4 ILE 64 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.54 1um7A4 ILE 64 HD13 -0.42 -0.00 -0.19 -0.04 0.88 0.23 1um7A4 LEU 65 H -0.12 0.54 0.45 -0.55 8.37 8.70 1um7A4 LEU 65 HA -0.11 0.16 1.00 -0.75 4.35 4.65 1um7A4 LEU 65 HB2 -0.07 0.19 0.28 -0.04 1.64 2.00 1um7A4 LEU 65 HB3 -0.06 -0.09 0.08 -0.04 1.64 1.54 1um7A4 LEU 65 HG -0.12 0.17 -0.07 -0.04 1.64 1.58 1um7A4 LEU 65 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.80 1um7A4 LEU 65 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.84 1um7A4 SER 66 H -0.06 0.32 0.41 -0.55 8.46 8.58 1um7A4 SER 66 HA -0.03 0.20 0.91 -0.75 4.49 4.82 1um7A4 SER 66 HB2 -0.02 -0.16 0.17 -0.04 3.95 3.91 1um7A4 SER 66 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1um7A4 VAL 67 H -0.01 0.30 0.25 -0.55 8.24 8.24 1um7A4 VAL 67 HA -0.00 0.32 1.11 -0.75 4.13 4.81 1um7A4 VAL 67 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 1um7A4 VAL 67 HG13 0.04 0.00 -0.31 -0.04 0.97 0.66 1um7A4 VAL 67 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1um7A4 ASN 68 H 0.00 0.27 0.18 -0.55 8.53 8.44 1um7A4 ASN 68 HA -0.01 -0.16 0.44 -0.75 4.76 4.28 1um7A4 ASN 68 HB2 0.00 -0.06 -0.01 -0.04 2.88 2.78 1um7A4 ASN 68 HB3 -0.00 0.18 -0.05 -0.04 2.79 2.88 1um7A4 ASN 68 HD21 -0.01 0.03 0.07 -0.04 7.03 7.08 1um7A4 ASN 68 HD22 -0.01 0.03 0.21 -0.04 7.74 7.92 1um7A4 GLY 69 H -0.01 -0.04 -0.80 -0.55 8.43 7.04 1um7A4 GLY 69 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.62 1um7A4 GLY 69 HA3 -0.01 0.10 0.49 -0.51 4.01 4.08 1um7A4 VAL 70 H -0.01 -0.09 0.12 -0.55 8.24 7.71 1um7A4 VAL 70 HA -0.00 0.20 0.88 -0.75 4.13 4.46 1um7A4 VAL 70 HB 0.00 0.23 -0.18 -0.04 2.12 2.13 1um7A4 VAL 70 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 1um7A4 VAL 70 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1um7A4 ASN 71 H -0.00 0.23 0.12 -0.55 8.53 8.33 1um7A4 ASN 71 HA -0.01 0.14 0.79 -0.75 4.76 4.92 1um7A4 ASN 71 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 1um7A4 ASN 71 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 1um7A4 ASN 71 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1um7A4 ASN 71 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 1um7A4 LEU 72 H -0.02 0.48 0.35 -0.55 8.37 8.64 1um7A4 LEU 72 HA 0.01 0.16 0.79 -0.75 4.35 4.55 1um7A4 LEU 72 HB2 -0.02 0.15 -0.17 -0.04 1.64 1.56 1um7A4 LEU 72 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1um7A4 LEU 72 HG -0.00 -0.06 -0.62 -0.04 1.64 0.92 1um7A4 LEU 72 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1um7A4 LEU 72 HD23 0.02 0.03 -0.30 -0.04 0.89 0.59 1um7A4 ARG 73 H -0.02 0.05 0.13 -0.55 8.46 8.07 1um7A4 ARG 73 HA -0.04 0.12 0.43 -0.75 4.34 4.09 1um7A4 ARG 73 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 1um7A4 ARG 73 HB3 -0.00 0.09 -0.05 -0.04 1.80 1.80 1um7A4 ARG 73 HG2 -0.02 0.05 0.10 -0.04 1.67 1.76 1um7A4 ARG 73 HG3 -0.03 0.03 0.18 -0.04 1.67 1.81 1um7A4 ARG 73 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1um7A4 ARG 73 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1um7A4 ASN 74 H 0.01 0.02 -0.63 -0.55 8.53 7.38 1um7A4 ASN 74 HA 0.03 0.19 0.84 -0.75 4.76 5.06 1um7A4 ASN 74 HB2 0.02 -0.04 0.02 -0.04 2.88 2.83 1um7A4 ASN 74 HB3 0.02 -0.05 0.15 -0.04 2.79 2.88 1um7A4 ASN 74 HD21 0.01 -0.14 -0.21 -0.04 7.03 6.64 1um7A4 ASN 74 HD22 0.02 0.07 -0.13 -0.04 7.74 7.65 1um7A4 ALA 75 H 0.02 0.69 -0.14 -0.55 8.40 8.43 1um7A4 ALA 75 HA 0.03 0.19 0.89 -0.75 4.34 4.69 1um7A4 ALA 75 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1um7A4 THR 76 H 0.05 0.09 0.16 -0.55 8.28 8.03 1um7A4 THR 76 HA 0.08 0.15 0.72 -0.75 4.39 4.59 1um7A4 THR 76 HB 0.07 0.12 0.20 -0.04 4.32 4.67 1um7A4 THR 76 HG23 0.04 0.04 0.02 -0.04 1.22 1.29 1um7A4 HIS 77 H 0.18 0.29 0.20 -0.55 8.41 8.54 1um7A4 HIS 77 HA 0.05 0.11 0.14 -0.75 4.63 4.17 1um7A4 HIS 77 HB2 0.06 0.37 0.18 -0.04 3.26 3.84 1um7A4 HIS 77 HB3 0.04 -0.06 0.09 -0.04 3.20 3.23 1um7A4 HIS 77 HD2 0.04 -0.10 -0.09 -0.04 6.97 6.78 1um7A4 HIS 77 HE1 0.05 -0.00 0.08 -0.04 7.75 7.83 1um7A4 GLU 78 H 0.08 0.08 -0.23 -0.55 8.60 7.98 1um7A4 GLU 78 HA -0.06 0.15 0.40 -0.75 4.29 4.03 1um7A4 GLU 78 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 1um7A4 GLU 78 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1um7A4 GLU 78 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1um7A4 GLU 78 HG3 -0.04 0.04 0.03 -0.04 2.34 2.32 1um7A4 GLN 79 H 0.04 0.03 -0.17 -0.55 8.47 7.82 1um7A4 GLN 79 HA 0.02 0.07 0.35 -0.75 4.36 4.05 1um7A4 GLN 79 HB2 0.04 -0.12 0.20 -0.04 2.15 2.24 1um7A4 GLN 79 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 1um7A4 GLN 79 HG2 0.02 0.04 0.06 -0.04 2.40 2.47 1um7A4 GLN 79 HG3 0.03 -0.05 0.10 -0.04 2.39 2.43 1um7A4 GLN 79 HE21 0.03 -0.18 0.13 -0.04 6.97 6.90 1um7A4 GLN 79 HE22 0.02 0.12 0.05 -0.04 7.69 7.83 1um7A4 ALA 80 H 0.07 0.70 -0.29 -0.55 8.40 8.33 1um7A4 ALA 80 HA 0.05 0.01 0.24 -0.75 4.34 3.88 1um7A4 ALA 80 HB3 0.10 0.03 -0.11 -0.04 1.41 1.39 1um7A4 ALA 81 H 0.04 0.30 -0.68 -0.55 8.40 7.51 1um7A4 ALA 81 HA 0.03 0.06 0.62 -0.75 4.34 4.29 1um7A4 ALA 81 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1um7A4 ALA 82 H 0.01 0.78 0.18 -0.55 8.40 8.82 1um7A4 ALA 82 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1um7A4 ALA 82 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1um7A4 ALA 83 H 0.02 0.53 -0.40 -0.55 8.40 8.00 1um7A4 ALA 83 HA 0.01 0.10 0.38 -0.75 4.34 4.07 1um7A4 ALA 83 HB3 0.02 0.04 -0.05 -0.04 1.41 1.37 1um7A4 LEU 84 H 0.01 0.39 -0.72 -0.55 8.37 7.50 1um7A4 LEU 84 HA 0.01 0.06 0.72 -0.75 4.35 4.39 1um7A4 LEU 84 HB2 -0.00 0.20 0.19 -0.04 1.64 1.99 1um7A4 LEU 84 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.52 1um7A4 LEU 84 HG 0.08 0.14 -0.08 -0.04 1.64 1.74 1um7A4 LEU 84 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 1um7A4 LEU 84 HD23 0.11 -0.04 -0.04 -0.04 0.89 0.88 1um7A4 LYS 85 H -0.01 0.32 -0.04 -0.55 8.42 8.14 1um7A4 LYS 85 HA -0.02 0.10 0.51 -0.75 4.32 4.16 1um7A4 LYS 85 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 1um7A4 LYS 85 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 1um7A4 LYS 85 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 1um7A4 LYS 85 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 1um7A4 LYS 85 HD2 -0.02 0.16 -0.02 -0.04 1.69 1.77 1um7A4 LYS 85 HD3 -0.02 -0.08 -0.14 -0.04 1.68 1.40 1um7A4 LYS 85 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.92 1um7A4 LYS 85 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1um7A4 ARG 86 H -0.00 0.10 -0.50 -0.55 8.46 7.50 1um7A4 ARG 86 HA -0.01 0.13 0.67 -0.75 4.34 4.39 1um7A4 ARG 86 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 1um7A4 ARG 86 HB3 -0.00 0.06 0.06 -0.04 1.80 1.87 1um7A4 ARG 86 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1um7A4 ARG 86 HG3 -0.00 0.06 -0.48 -0.04 1.67 1.21 1um7A4 ARG 86 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1um7A4 ARG 86 HD3 0.00 -0.10 -0.05 -0.04 3.22 3.03 1um7A4 ALA 87 H -0.01 0.00 -0.60 -0.55 8.40 7.25 1um7A4 ALA 87 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1um7A4 ALA 87 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1um7A4 GLY 88 H -0.02 0.06 -0.13 -0.55 8.43 7.80 1um7A4 GLY 88 HA2 -0.02 0.18 0.34 -0.51 4.01 4.00 1um7A4 GLY 88 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 1um7A4 GLN 89 H -0.03 0.14 0.12 -0.55 8.47 8.15 1um7A4 GLN 89 HA -0.02 0.17 0.69 -0.75 4.36 4.44 1um7A4 GLN 89 HB2 -0.01 0.08 0.06 -0.04 2.15 2.25 1um7A4 GLN 89 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1um7A4 GLN 89 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1um7A4 GLN 89 HG3 -0.04 -0.18 0.15 -0.04 2.39 2.27 1um7A4 GLN 89 HE21 -0.17 -0.02 -0.24 -0.04 6.97 6.50 1um7A4 GLN 89 HE22 -0.05 -0.00 -0.36 -0.04 7.69 7.24 1um7A4 SER 90 H -0.07 0.08 0.01 -0.55 8.46 7.92 1um7A4 SER 90 HA -0.28 0.29 0.97 -0.75 4.49 4.72 1um7A4 SER 90 HB2 -0.13 0.01 0.03 -0.04 3.95 3.82 1um7A4 SER 90 HB3 -0.27 0.06 -0.00 -0.04 3.93 3.67 1um7A4 VAL 91 H -0.08 0.59 0.16 -0.55 8.24 8.36 1um7A4 VAL 91 HA -0.03 0.17 0.95 -0.75 4.13 4.47 1um7A4 VAL 91 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 1um7A4 VAL 91 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1um7A4 VAL 91 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1um7A4 THR 92 H -0.01 0.12 0.20 -0.55 8.28 8.04 1um7A4 THR 92 HA -0.01 0.23 0.88 -0.75 4.39 4.74 1um7A4 THR 92 HB -0.01 -0.11 0.14 -0.04 4.32 4.29 1um7A4 THR 92 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1um7A4 ILE 93 H -0.00 0.94 0.40 -0.55 8.25 9.04 1um7A4 ILE 93 HA -0.03 0.17 1.08 -0.75 4.18 4.65 1um7A4 ILE 93 HB -0.04 0.11 0.23 -0.04 1.89 2.15 1um7A4 ILE 93 HG12 0.20 0.01 -0.06 -0.04 1.49 1.60 1um7A4 ILE 93 HG13 0.07 -0.02 -0.09 -0.04 1.21 1.13 1um7A4 ILE 93 HG23 -0.30 -0.01 -0.14 -0.04 0.93 0.44 1um7A4 ILE 93 HD13 0.18 0.01 -0.10 -0.04 0.88 0.92 1um7A4 VAL 94 H -0.06 0.75 0.37 -0.55 8.24 8.75 1um7A4 VAL 94 HA -0.06 0.34 1.06 -0.75 4.13 4.71 1um7A4 VAL 94 HB -0.05 -0.10 0.26 -0.04 2.12 2.19 1um7A4 VAL 94 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 1um7A4 VAL 94 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.65 1um7A4 ALA 95 H -0.11 0.47 0.27 -0.55 8.40 8.49 1um7A4 ALA 95 HA -0.13 0.39 1.00 -0.75 4.34 4.85 1um7A4 ALA 95 HB3 -0.21 -0.03 -0.33 -0.04 1.41 0.80 1um7A4 GLN 96 H -0.09 0.41 0.27 -0.55 8.47 8.52 1um7A4 GLN 96 HA -0.01 0.25 1.01 -0.75 4.36 4.86 1um7A4 GLN 96 HB2 0.03 0.45 -0.33 -0.04 2.15 2.25 1um7A4 GLN 96 HB3 -0.02 -0.14 -0.22 -0.04 2.02 1.60 1um7A4 GLN 96 HG2 -0.05 0.03 0.18 -0.04 2.40 2.52 1um7A4 GLN 96 HG3 0.04 -0.05 -0.10 -0.04 2.39 2.24 1um7A4 GLN 96 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.80 1um7A4 GLN 96 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1um7A4 TYR 97 H 0.13 0.27 -0.02 -0.55 8.29 8.12 1um7A4 TYR 97 HA -0.03 -0.10 0.32 -0.75 4.56 4.00 1um7A4 TYR 97 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 1um7A4 TYR 97 HB3 -0.01 0.26 0.17 -0.04 2.98 3.37 1um7A4 TYR 97 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.94 1um7A4 TYR 97 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1um7A4 ARG 98 H 0.19 0.18 0.13 -0.55 8.46 8.41 1um7A4 ARG 98 HA 0.15 0.24 0.99 -0.75 4.34 4.96 1um7A4 ARG 98 HB2 0.15 0.11 -0.12 -0.04 1.90 2.00 1um7A4 ARG 98 HB3 0.31 0.01 0.22 -0.04 1.80 2.29 1um7A4 ARG 98 HG2 0.22 -0.09 0.07 -0.04 1.67 1.83 1um7A4 ARG 98 HG3 0.14 -0.15 0.04 -0.04 1.67 1.66 1um7A4 ARG 98 HD2 0.08 -0.02 0.03 -0.04 3.22 3.27 1um7A4 ARG 98 HD3 0.10 0.15 -0.02 -0.04 3.22 3.40 1um7A4 PRO 99 HA 0.23 0.15 0.53 -0.51 4.44 4.84 1um7A4 PRO 99 HB2 0.13 0.04 -0.04 -0.04 2.28 2.38 1um7A4 PRO 99 HB3 0.21 0.08 0.05 -0.04 2.02 2.32 1um7A4 PRO 99 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 1um7A4 PRO 99 HG3 0.06 0.09 -0.02 -0.04 2.03 2.11 1um7A4 PRO 99 HD2 0.07 0.09 0.14 -0.04 3.68 3.95 1um7A4 PRO 99 HD3 0.23 0.20 -0.38 -0.04 3.65 3.66 1um7A4 GLU 100 H 0.10 0.15 -0.14 -0.55 8.60 8.16 1um7A4 GLU 100 HA 0.05 0.11 0.37 -0.75 4.29 4.06 1um7A4 GLU 100 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 1um7A4 GLU 100 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 1um7A4 GLU 100 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1um7A4 GLU 100 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1um7A4 GLU 101 H 0.11 0.10 -0.21 -0.55 8.60 8.05 1um7A4 GLU 101 HA -0.01 0.10 0.42 -0.75 4.29 4.05 1um7A4 GLU 101 HB2 0.24 0.08 0.13 -0.04 2.09 2.51 1um7A4 GLU 101 HB3 -0.11 0.04 -0.03 -0.04 1.99 1.84 1um7A4 GLU 101 HG2 0.08 -0.05 -0.01 -0.04 2.34 2.32 1um7A4 GLU 101 HG3 0.19 0.03 0.03 -0.04 2.34 2.55 1um7A4 TYR 102 H 0.09 0.46 0.00 -0.55 8.29 8.29 1um7A4 TYR 102 HA -0.28 -0.02 0.33 -0.75 4.56 3.83 1um7A4 TYR 102 HB2 0.04 0.32 0.26 -0.04 3.06 3.64 1um7A4 TYR 102 HB3 0.03 0.02 0.18 -0.04 2.98 3.16 1um7A4 TYR 102 HD2 -0.04 -0.02 -0.05 -0.04 7.15 7.00 1um7A4 TYR 102 HE2 -0.00 -0.06 -0.10 -0.04 6.85 6.65 1um7A4 SER 103 H 0.05 0.35 -0.86 -0.55 8.46 7.46 1um7A4 SER 103 HA -0.11 -0.06 0.34 -0.75 4.49 3.92 1um7A4 SER 103 HB2 0.03 0.21 0.19 -0.04 3.95 4.34 1um7A4 SER 103 HB3 -0.03 0.10 0.05 -0.04 3.93 4.01 1um7A4 ARG 104 H -0.12 1.08 -0.22 -0.55 8.46 8.64 1um7A4 ARG 104 HA -0.15 -0.00 0.41 -0.75 4.34 3.85 1um7A4 ARG 104 HB2 -0.26 -0.08 0.08 -0.04 1.90 1.60 1um7A4 ARG 104 HB3 -0.16 0.02 0.16 -0.04 1.80 1.77 1um7A4 ARG 104 HG2 -0.23 -0.11 -0.04 -0.04 1.67 1.25 1um7A4 ARG 104 HG3 -0.77 -0.09 -0.19 -0.04 1.67 0.58 1um7A4 ARG 104 HD2 -0.16 -0.02 0.05 -0.04 3.22 3.06 1um7A4 ARG 104 HD3 -0.33 -0.15 -0.35 -0.04 3.22 2.35 1um7A4 PHE 105 H -0.11 0.60 -0.19 -0.55 8.34 8.09 1um7A4 PHE 105 HA -0.16 0.19 0.65 -0.75 4.62 4.54 1um7A4 PHE 105 HB2 -0.55 0.22 0.17 -0.04 3.15 2.95 1um7A4 PHE 105 HB3 -0.25 -0.05 -0.07 -0.04 3.06 2.66 1um7A4 PHE 105 HD2 -0.26 0.06 -0.00 -0.04 7.28 7.03 1um7A4 PHE 105 HE2 -0.19 -0.04 -0.07 -0.04 7.38 7.04 1um7A4 PHE 105 HZ 0.09 -0.07 -0.02 -0.04 7.32 7.28 1um7A4 GLU 106 H -0.36 0.35 -0.03 -0.55 8.60 8.02 1um7A4 GLU 106 HA -0.16 -0.01 0.23 -0.75 4.29 3.59 1um7A4 GLU 106 HB2 -0.19 0.05 0.15 -0.04 2.09 2.06 1um7A4 GLU 106 HB3 -0.08 -0.01 -0.07 -0.04 1.99 1.80 1um7A4 GLU 106 HG2 -0.48 -0.00 -0.03 -0.04 2.34 1.79 1um7A4 GLU 106 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 1um7A4 SER 107 H -0.11 0.37 -0.33 -0.55 8.46 7.85 1um7A4 SER 107 HA -0.05 -0.02 0.36 -0.75 4.49 4.03 1um7A4 SER 107 HB2 -0.08 0.13 0.10 -0.04 3.95 4.06 1um7A4 SER 107 HB3 -0.07 0.01 0.01 -0.04 3.93 3.84 1um7A4 SER 108 H -0.10 0.27 -0.18 -0.55 8.46 7.91 1um7A4 SER 108 HA -0.04 0.09 0.99 -0.75 4.49 4.77 1um7A4 SER 108 HB2 -0.12 0.08 0.20 -0.04 3.95 4.07 1um7A4 SER 108 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.83 1um7A4 GLY 109 H -0.01 0.08 0.11 -0.55 8.43 8.06 1um7A4 GLY 109 HA2 0.06 0.20 0.82 -0.51 4.01 4.58 1um7A4 GLY 109 HA3 0.03 0.04 0.19 -0.51 4.01 3.75 1um7A4 PRO 110 HA 0.04 0.06 0.52 -0.51 4.44 4.55 1um7A4 PRO 110 HB2 0.06 0.05 0.18 -0.04 2.28 2.52 1um7A4 PRO 110 HB3 0.08 -0.02 0.10 -0.04 2.02 2.14 1um7A4 PRO 110 HG2 0.06 0.04 0.08 -0.04 2.03 2.18 1um7A4 PRO 110 HG3 0.08 -0.01 0.09 -0.04 2.03 2.15 1um7A4 PRO 110 HD2 0.05 0.12 0.04 -0.04 3.68 3.85 1um7A4 PRO 110 HD3 0.09 0.13 0.16 -0.04 3.65 3.99 1um7A4 SER 111 H 0.02 0.37 0.21 -0.55 8.46 8.51 1um7A4 SER 111 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 1um7A4 SER 111 HB2 0.02 0.02 -0.37 -0.04 3.95 3.57 1um7A4 SER 111 HB3 0.01 0.09 0.20 -0.04 3.93 4.19 1um7A4 SER 112 H 0.00 0.02 0.04 -0.55 8.46 7.98 1um7A4 SER 112 HA 0.01 0.08 0.28 -0.75 4.49 4.11 1um7A4 SER 112 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1um7A4 SER 112 HB3 0.00 0.02 0.10 -0.04 3.93 4.00 1um7A4 GLY 113 H 0.00 0.05 0.05 -0.55 8.43 7.98 1um7A4 GLY 113 HA2 -0.00 0.02 0.19 -0.51 4.01 3.71 1um7A4 GLY 113 HA3 -0.00 0.14 0.36 -0.51 4.01 4.00