============================================================================= 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 12.160 -2.417 -9.157 -99.200 -91.000 PHE 30 1.000 4.123 -0.397 0.958 -99.200 -91.000 PHE 42 1.000 -7.244 5.065 2.890 -99.200 -91.000 PHE 45 1.000 7.699 5.838 8.246 -99.200 -91.000 HIS 77 0.900 -2.862 -3.950 8.935 -99.200 -91.000 TYR 97 0.840 0.159 11.957 -2.754 -99.200 -91.000 TYR 102 0.840 -2.282 8.439 6.811 -99.200 -91.000 PHE 105 1.000 -6.877 4.808 8.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um7A14 GLY 1 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 1um7A14 GLY 1 HA3 -0.00 -0.04 0.18 -0.51 4.01 3.64 1um7A14 SER 2 H -0.00 0.19 0.15 -0.55 8.46 8.25 1um7A14 SER 2 HA -0.00 0.19 0.95 -0.75 4.49 4.87 1um7A14 SER 2 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1um7A14 SER 2 HB3 -0.00 0.07 -0.08 -0.04 3.93 3.87 1um7A14 SER 3 H -0.00 0.09 0.07 -0.55 8.46 8.07 1um7A14 SER 3 HA -0.00 0.17 0.68 -0.75 4.49 4.59 1um7A14 SER 3 HB2 -0.00 0.00 -0.24 -0.04 3.95 3.67 1um7A14 SER 3 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 1um7A14 GLY 4 H -0.00 0.16 0.05 -0.55 8.43 8.09 1um7A14 GLY 4 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 1um7A14 GLY 4 HA3 -0.00 0.20 0.92 -0.51 4.01 4.62 1um7A14 SER 5 H -0.00 0.10 -0.10 -0.55 8.46 7.92 1um7A14 SER 5 HA -0.00 0.02 0.35 -0.75 4.49 4.10 1um7A14 SER 5 HB2 -0.00 0.13 -0.26 -0.04 3.95 3.78 1um7A14 SER 5 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 1um7A14 SER 6 H -0.00 0.28 0.23 -0.55 8.46 8.42 1um7A14 SER 6 HA -0.00 0.11 0.41 -0.75 4.49 4.26 1um7A14 SER 6 HB2 -0.00 -0.09 -0.37 -0.04 3.95 3.45 1um7A14 SER 6 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1um7A14 GLY 7 H -0.00 0.32 0.19 -0.55 8.43 8.39 1um7A14 GLY 7 HA2 -0.00 0.08 0.56 -0.51 4.01 4.13 1um7A14 GLY 7 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1um7A14 ARG 8 H -0.00 0.23 0.19 -0.55 8.46 8.33 1um7A14 ARG 8 HA -0.00 0.22 1.05 -0.75 4.34 4.85 1um7A14 ARG 8 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.90 1um7A14 ARG 8 HB3 -0.00 0.13 0.05 -0.04 1.80 1.94 1um7A14 ARG 8 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 1um7A14 ARG 8 HG3 -0.00 -0.04 -0.41 -0.04 1.67 1.18 1um7A14 ARG 8 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1um7A14 ARG 8 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1um7A14 PRO 9 HA -0.00 0.09 0.50 -0.51 4.44 4.52 1um7A14 PRO 9 HB2 -0.00 0.06 0.14 -0.04 2.28 2.44 1um7A14 PRO 9 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1um7A14 PRO 9 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 1um7A14 PRO 9 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1um7A14 PRO 9 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 1um7A14 PRO 9 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 1um7A14 GLY 10 H -0.00 0.06 0.09 -0.55 8.43 8.02 1um7A14 GLY 10 HA2 -0.00 0.25 0.81 -0.51 4.01 4.56 1um7A14 GLY 10 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.85 1um7A14 GLY 11 H -0.01 0.16 0.14 -0.55 8.43 8.17 1um7A14 GLY 11 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1um7A14 GLY 11 HA3 -0.01 0.17 0.91 -0.51 4.01 4.56 1um7A14 ASP 12 H -0.02 0.15 0.08 -0.55 8.40 8.07 1um7A14 ASP 12 HA -0.02 0.22 0.75 -0.75 4.63 4.82 1um7A14 ASP 12 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.68 1um7A14 ASP 12 HB3 -0.04 0.10 0.19 -0.04 2.70 2.90 1um7A14 ALA 13 H -0.01 -0.02 -0.60 -0.55 8.40 7.23 1um7A14 ALA 13 HA -0.00 -0.03 0.27 -0.75 4.34 3.83 1um7A14 ALA 13 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.32 1um7A14 ARG 14 H 0.00 -0.08 0.09 -0.55 8.46 7.92 1um7A14 ARG 14 HA 0.01 0.36 0.99 -0.75 4.34 4.94 1um7A14 ARG 14 HB2 0.00 -0.13 0.10 -0.04 1.90 1.83 1um7A14 ARG 14 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1um7A14 ARG 14 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 1um7A14 ARG 14 HG3 -0.02 0.25 -0.20 -0.04 1.67 1.65 1um7A14 ARG 14 HD2 -0.02 0.14 -0.76 -0.04 3.22 2.54 1um7A14 ARG 14 HD3 -0.01 -0.11 -0.16 -0.04 3.22 2.90 1um7A14 GLU 15 H 0.00 -0.07 0.13 -0.55 8.60 8.12 1um7A14 GLU 15 HA 0.00 0.07 0.30 -0.75 4.29 3.91 1um7A14 GLU 15 HB2 0.00 -0.10 0.12 -0.04 2.09 2.07 1um7A14 GLU 15 HB3 -0.00 0.15 -0.03 -0.04 1.99 2.06 1um7A14 GLU 15 HG2 -0.00 0.05 0.10 -0.04 2.34 2.45 1um7A14 GLU 15 HG3 0.00 -0.06 0.07 -0.04 2.34 2.32 1um7A14 PRO 16 HA -0.02 0.12 0.38 -0.51 4.44 4.41 1um7A14 PRO 16 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.17 1um7A14 PRO 16 HB3 -0.03 0.01 -0.06 -0.04 2.02 1.89 1um7A14 PRO 16 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1um7A14 PRO 16 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1um7A14 PRO 16 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1um7A14 PRO 16 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 1um7A14 ARG 17 H -0.02 0.38 0.27 -0.55 8.46 8.54 1um7A14 ARG 17 HA -0.01 0.14 0.63 -0.75 4.34 4.34 1um7A14 ARG 17 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 1um7A14 ARG 17 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1um7A14 ARG 17 HG2 0.01 0.00 0.13 -0.04 1.67 1.77 1um7A14 ARG 17 HG3 -0.05 0.06 0.15 -0.04 1.67 1.80 1um7A14 ARG 17 HD2 -0.08 0.01 -0.08 -0.04 3.22 3.03 1um7A14 ARG 17 HD3 -0.06 -0.04 -0.24 -0.04 3.22 2.83 1um7A14 LYS 18 H -0.02 0.19 0.14 -0.55 8.42 8.17 1um7A14 LYS 18 HA -0.04 0.18 0.91 -0.75 4.32 4.62 1um7A14 LYS 18 HB2 -0.02 0.03 -0.08 -0.04 1.87 1.77 1um7A14 LYS 18 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1um7A14 LYS 18 HG2 -0.02 -0.03 -0.28 -0.04 1.46 1.09 1um7A14 LYS 18 HG3 -0.02 -0.05 -0.19 -0.04 1.46 1.16 1um7A14 LYS 18 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 1um7A14 LYS 18 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.52 1um7A14 LYS 18 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 1um7A14 LYS 18 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.79 1um7A14 ILE 19 H -0.06 0.72 0.19 -0.55 8.25 8.56 1um7A14 ILE 19 HA -0.06 0.18 0.98 -0.75 4.18 4.52 1um7A14 ILE 19 HB -0.12 0.04 0.18 -0.04 1.89 1.95 1um7A14 ILE 19 HG12 -0.11 -0.08 -0.34 -0.04 1.49 0.91 1um7A14 ILE 19 HG13 -0.08 0.05 -0.66 -0.04 1.21 0.48 1um7A14 ILE 19 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.63 1um7A14 ILE 19 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.50 1um7A14 ILE 20 H -0.05 0.24 0.04 -0.55 8.25 7.93 1um7A14 ILE 20 HA 0.01 0.37 0.96 -0.75 4.18 4.77 1um7A14 ILE 20 HB -0.03 0.01 0.13 -0.04 1.89 1.95 1um7A14 ILE 20 HG12 0.05 0.02 -0.20 -0.04 1.49 1.32 1um7A14 ILE 20 HG13 0.01 -0.12 -0.22 -0.04 1.21 0.84 1um7A14 ILE 20 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 1um7A14 ILE 20 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1um7A14 LEU 21 H 0.04 0.40 0.27 -0.55 8.37 8.53 1um7A14 LEU 21 HA -0.07 0.16 0.83 -0.75 4.35 4.51 1um7A14 LEU 21 HB2 0.12 -0.03 0.06 -0.04 1.64 1.76 1um7A14 LEU 21 HB3 0.07 -0.02 -0.07 -0.04 1.64 1.57 1um7A14 LEU 21 HG 0.00 0.06 -0.17 -0.04 1.64 1.49 1um7A14 LEU 21 HD13 0.14 0.01 -0.06 -0.04 0.93 0.97 1um7A14 LEU 21 HD23 -0.05 0.03 -0.33 -0.04 0.89 0.50 1um7A14 HIS 22 H -0.02 0.15 0.15 -0.55 8.41 8.14 1um7A14 HIS 22 HA 0.01 0.45 0.93 -0.75 4.63 5.27 1um7A14 HIS 22 HB2 0.00 -0.05 0.15 -0.04 3.26 3.33 1um7A14 HIS 22 HB3 0.00 0.06 -0.03 -0.04 3.20 3.19 1um7A14 HIS 22 HD2 0.01 0.03 -0.42 -0.04 6.97 6.54 1um7A14 HIS 22 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 1um7A14 LYS 23 H 0.08 0.55 0.24 -0.55 8.42 8.74 1um7A14 LYS 23 HA 0.02 0.06 0.30 -0.75 4.32 3.95 1um7A14 LYS 23 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1um7A14 LYS 23 HB3 0.00 -0.01 -0.13 -0.04 1.79 1.61 1um7A14 LYS 23 HG2 -0.01 -0.19 -0.33 -0.04 1.46 0.88 1um7A14 LYS 23 HG3 0.01 0.10 -0.10 -0.04 1.46 1.44 1um7A14 LYS 23 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.46 1um7A14 LYS 23 HD3 -0.03 -0.10 -0.07 -0.04 1.68 1.43 1um7A14 LYS 23 HE2 -0.01 0.05 0.00 -0.04 2.99 3.00 1um7A14 LYS 23 HE3 0.00 0.07 -0.20 -0.04 2.99 2.83 1um7A14 GLY 24 H 0.02 0.11 0.30 -0.55 8.43 8.32 1um7A14 GLY 24 HA2 0.03 0.14 0.55 -0.51 4.01 4.21 1um7A14 GLY 24 HA3 0.02 -0.09 0.41 -0.51 4.01 3.83 1um7A14 SER 25 H -0.00 -0.14 0.07 -0.55 8.46 7.83 1um7A14 SER 25 HA -0.00 0.23 0.51 -0.75 4.49 4.47 1um7A14 SER 25 HB2 0.00 -0.06 -0.23 -0.04 3.95 3.62 1um7A14 SER 25 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 1um7A14 THR 26 H -0.01 0.03 0.15 -0.55 8.28 7.91 1um7A14 THR 26 HA -0.02 0.19 0.55 -0.75 4.39 4.36 1um7A14 THR 26 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1um7A14 THR 26 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 1um7A14 GLY 27 H -0.03 -0.01 0.03 -0.55 8.43 7.86 1um7A14 GLY 27 HA2 -0.06 0.30 0.31 -0.51 4.01 4.05 1um7A14 GLY 27 HA3 -0.12 0.01 0.44 -0.51 4.01 3.84 1um7A14 LEU 28 H -0.29 0.23 0.17 -0.55 8.37 7.93 1um7A14 LEU 28 HA 0.01 0.22 0.67 -0.75 4.35 4.50 1um7A14 LEU 28 HB2 -0.67 0.03 0.06 -0.04 1.64 1.02 1um7A14 LEU 28 HB3 0.39 -0.01 0.02 -0.04 1.64 2.00 1um7A14 LEU 28 HG 0.27 0.00 -0.04 -0.04 1.64 1.84 1um7A14 LEU 28 HD13 0.07 0.02 -0.18 -0.04 0.93 0.80 1um7A14 LEU 28 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1um7A14 GLY 29 H -0.15 0.04 -0.05 -0.55 8.43 7.72 1um7A14 GLY 29 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 1um7A14 GLY 29 HA3 0.00 0.02 0.59 -0.51 4.01 4.12 1um7A14 PHE 30 H -0.27 0.19 0.08 -0.55 8.34 7.78 1um7A14 PHE 30 HA -0.06 0.09 0.58 -0.75 4.62 4.48 1um7A14 PHE 30 HB2 -0.09 0.11 0.08 -0.04 3.15 3.21 1um7A14 PHE 30 HB3 -0.09 0.07 -0.44 -0.04 3.06 2.57 1um7A14 PHE 30 HD2 -0.03 0.20 -0.53 -0.04 7.28 6.88 1um7A14 PHE 30 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.20 1um7A14 PHE 30 HZ -0.01 0.03 -0.10 -0.04 7.32 7.20 1um7A14 ASN 31 H 0.25 0.51 0.27 -0.55 8.53 9.01 1um7A14 ASN 31 HA 0.10 0.23 0.87 -0.75 4.76 5.20 1um7A14 ASN 31 HB2 0.24 -0.03 0.01 -0.04 2.88 3.06 1um7A14 ASN 31 HB3 0.16 -0.03 0.02 -0.04 2.79 2.90 1um7A14 ASN 31 HD21 0.10 0.01 -0.06 -0.04 7.03 7.03 1um7A14 ASN 31 HD22 0.06 0.05 -0.00 -0.04 7.74 7.81 1um7A14 ILE 32 H 0.17 0.29 0.26 -0.55 8.25 8.43 1um7A14 ILE 32 HA 0.10 0.27 0.99 -0.75 4.18 4.79 1um7A14 ILE 32 HB 0.12 0.05 0.07 -0.04 1.89 2.09 1um7A14 ILE 32 HG12 0.20 -0.03 -0.04 -0.04 1.49 1.58 1um7A14 ILE 32 HG13 0.42 -0.00 -0.03 -0.04 1.21 1.56 1um7A14 ILE 32 HG23 0.34 -0.02 -0.38 -0.04 0.93 0.83 1um7A14 ILE 32 HD13 0.23 0.04 -0.15 -0.04 0.88 0.96 1um7A14 VAL 33 H -0.06 0.46 0.44 -0.55 8.24 8.53 1um7A14 VAL 33 HA -0.56 0.18 0.81 -0.75 4.13 3.80 1um7A14 VAL 33 HB -0.61 -0.04 0.17 -0.04 2.12 1.60 1um7A14 VAL 33 HG13 -0.12 0.08 -0.34 -0.04 0.97 0.54 1um7A14 VAL 33 HG23 -0.95 0.02 -0.25 -0.04 0.95 -0.27 1um7A14 GLY 34 H -0.33 0.15 0.22 -0.55 8.43 7.93 1um7A14 GLY 34 HA2 0.15 0.03 0.38 -0.51 4.01 4.07 1um7A14 GLY 34 HA3 0.11 0.42 0.99 -0.51 4.01 5.02 1um7A14 GLY 35 H 0.12 0.17 0.19 -0.55 8.43 8.35 1um7A14 GLY 35 HA2 0.09 0.15 0.28 -0.51 4.01 4.01 1um7A14 GLY 35 HA3 0.10 -0.09 0.85 -0.51 4.01 4.36 1um7A14 GLU 36 H 0.10 0.08 0.13 -0.55 8.60 8.36 1um7A14 GLU 36 HA 0.05 0.23 1.03 -0.75 4.29 4.86 1um7A14 GLU 36 HB2 0.08 -0.00 0.06 -0.04 2.09 2.19 1um7A14 GLU 36 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 1um7A14 GLU 36 HG2 0.06 0.11 -0.18 -0.04 2.34 2.29 1um7A14 GLU 36 HG3 0.08 -0.02 -0.27 -0.04 2.34 2.09 1um7A14 ASP 37 H 0.04 0.21 0.10 -0.55 8.40 8.21 1um7A14 ASP 37 HA 0.03 0.05 0.29 -0.75 4.63 4.25 1um7A14 ASP 37 HB2 0.03 0.08 -0.26 -0.04 2.71 2.52 1um7A14 ASP 37 HB3 0.02 0.07 0.17 -0.04 2.70 2.92 1um7A14 GLY 38 H 0.05 -0.10 -0.81 -0.55 8.43 7.02 1um7A14 GLY 38 HA2 0.06 -0.08 0.07 -0.51 4.01 3.55 1um7A14 GLY 38 HA3 0.05 0.09 0.27 -0.51 4.01 3.90 1um7A14 GLU 39 H 0.10 0.05 0.01 -0.55 8.60 8.20 1um7A14 GLU 39 HA 0.08 0.18 0.64 -0.75 4.29 4.44 1um7A14 GLU 39 HB2 0.08 -0.01 0.06 -0.04 2.09 2.18 1um7A14 GLU 39 HB3 0.06 0.07 0.06 -0.04 1.99 2.14 1um7A14 GLU 39 HG2 0.17 -0.36 0.28 -0.04 2.34 2.38 1um7A14 GLU 39 HG3 0.24 0.11 -0.03 -0.04 2.34 2.62 1um7A14 GLY 40 H 0.17 -0.19 0.09 -0.55 8.43 7.96 1um7A14 GLY 40 HA2 0.10 0.43 0.47 -0.51 4.01 4.50 1um7A14 GLY 40 HA3 0.24 0.20 0.81 -0.51 4.01 4.75 1um7A14 ILE 41 H -0.01 0.40 0.29 -0.55 8.25 8.38 1um7A14 ILE 41 HA 0.16 0.30 1.10 -0.75 4.18 4.99 1um7A14 ILE 41 HB -0.02 0.12 0.08 -0.04 1.89 2.03 1um7A14 ILE 41 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 1um7A14 ILE 41 HG13 0.05 -0.02 -0.06 -0.04 1.21 1.13 1um7A14 ILE 41 HG23 0.04 0.01 0.02 -0.04 0.93 0.95 1um7A14 ILE 41 HD13 0.09 0.04 -0.21 -0.04 0.88 0.76 1um7A14 PHE 42 H 0.12 0.37 0.32 -0.55 8.34 8.60 1um7A14 PHE 42 HA -0.01 0.02 0.97 -0.75 4.62 4.85 1um7A14 PHE 42 HB2 -0.08 -0.09 -0.10 -0.04 3.15 2.83 1um7A14 PHE 42 HB3 0.21 0.11 0.03 -0.04 3.06 3.37 1um7A14 PHE 42 HD2 0.24 0.09 -0.43 -0.04 7.28 7.14 1um7A14 PHE 42 HE2 0.15 0.01 -0.14 -0.04 7.38 7.36 1um7A14 PHE 42 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 1um7A14 VAL 43 H -0.01 0.57 0.15 -0.55 8.24 8.40 1um7A14 VAL 43 HA 0.01 0.32 0.71 -0.75 4.13 4.41 1um7A14 VAL 43 HB -0.23 -0.17 0.15 -0.04 2.12 1.83 1um7A14 VAL 43 HG13 -0.10 0.03 -0.29 -0.04 0.97 0.57 1um7A14 VAL 43 HG23 -0.28 -0.01 -0.12 -0.04 0.95 0.50 1um7A14 SER 44 H 0.11 0.19 -0.24 -0.55 8.46 7.97 1um7A14 SER 44 HA 0.31 0.23 0.66 -0.75 4.49 4.93 1um7A14 SER 44 HB2 0.08 0.07 -0.05 -0.04 3.95 4.01 1um7A14 SER 44 HB3 0.08 -0.01 -0.21 -0.04 3.93 3.75 1um7A14 PHE 45 H 0.15 0.11 0.10 -0.55 8.34 8.14 1um7A14 PHE 45 HA 0.01 0.14 0.30 -0.75 4.62 4.32 1um7A14 PHE 45 HB2 0.06 0.35 -0.05 -0.04 3.15 3.46 1um7A14 PHE 45 HB3 0.05 -0.12 -0.25 -0.04 3.06 2.69 1um7A14 PHE 45 HD2 0.03 -0.01 -0.16 -0.04 7.28 7.11 1um7A14 PHE 45 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.19 1um7A14 PHE 45 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.21 1um7A14 ILE 46 H -1.57 0.31 0.06 -0.55 8.25 6.50 1um7A14 ILE 46 HA -0.23 0.13 1.00 -0.75 4.18 4.32 1um7A14 ILE 46 HB -0.36 -0.03 0.04 -0.04 1.89 1.51 1um7A14 ILE 46 HG12 -0.18 -0.14 -0.90 -0.04 1.49 0.23 1um7A14 ILE 46 HG13 -0.21 -0.17 -0.26 -0.04 1.21 0.53 1um7A14 ILE 46 HG23 -0.15 0.15 -0.20 -0.04 0.93 0.70 1um7A14 ILE 46 HD13 -0.11 0.09 -0.34 -0.04 0.88 0.48 1um7A14 LEU 47 H -0.12 0.25 -0.32 -0.55 8.37 7.63 1um7A14 LEU 47 HA 0.16 0.06 0.34 -0.75 4.35 4.17 1um7A14 LEU 47 HB2 0.09 -0.03 -0.01 -0.04 1.64 1.65 1um7A14 LEU 47 HB3 0.00 -0.12 0.15 -0.04 1.64 1.62 1um7A14 LEU 47 HG 0.05 -0.03 -0.02 -0.04 1.64 1.59 1um7A14 LEU 47 HD13 0.02 -0.02 -0.43 -0.04 0.93 0.46 1um7A14 LEU 47 HD23 0.14 0.03 0.06 -0.04 0.89 1.08 1um7A14 ALA 48 H 0.11 0.14 0.19 -0.55 8.40 8.30 1um7A14 ALA 48 HA -0.03 0.12 0.63 -0.75 4.34 4.30 1um7A14 ALA 48 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 1um7A14 GLY 49 H -0.02 0.21 0.20 -0.55 8.43 8.28 1um7A14 GLY 49 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 1um7A14 GLY 49 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 1um7A14 GLY 50 H -0.01 0.16 -0.65 -0.55 8.43 7.38 1um7A14 GLY 50 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 1um7A14 GLY 50 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1um7A14 PRO 51 HA -0.01 0.15 0.59 -0.51 4.44 4.66 1um7A14 PRO 51 HB2 0.01 -0.08 0.04 -0.04 2.28 2.21 1um7A14 PRO 51 HB3 0.01 0.16 0.16 -0.04 2.02 2.32 1um7A14 PRO 51 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1um7A14 PRO 51 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 1um7A14 PRO 51 HD2 0.01 0.07 -0.28 -0.04 3.68 3.44 1um7A14 PRO 51 HD3 0.01 0.07 0.12 -0.04 3.65 3.80 1um7A14 ALA 52 H 0.04 0.32 0.08 -0.55 8.40 8.30 1um7A14 ALA 52 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1um7A14 ALA 52 HB3 0.13 0.08 -0.06 -0.04 1.41 1.52 1um7A14 ASP 53 H -0.03 -0.02 -0.41 -0.55 8.40 7.39 1um7A14 ASP 53 HA -0.08 0.24 0.55 -0.75 4.63 4.59 1um7A14 ASP 53 HB2 -0.09 0.28 0.09 -0.04 2.71 2.95 1um7A14 ASP 53 HB3 -0.04 -0.11 0.11 -0.04 2.70 2.62 1um7A14 LEU 54 H -0.03 0.64 -0.05 -0.55 8.37 8.39 1um7A14 LEU 54 HA -0.02 0.00 0.31 -0.75 4.35 3.89 1um7A14 LEU 54 HB2 -0.02 -0.03 0.16 -0.04 1.64 1.71 1um7A14 LEU 54 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.56 1um7A14 LEU 54 HG -0.01 0.20 -0.12 -0.04 1.64 1.67 1um7A14 LEU 54 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 1um7A14 LEU 54 HD23 -0.01 -0.05 0.04 -0.04 0.89 0.83 1um7A14 SER 55 H -0.04 0.35 -0.34 -0.55 8.46 7.87 1um7A14 SER 55 HA -0.05 0.01 0.35 -0.75 4.49 4.05 1um7A14 SER 55 HB2 -0.07 -0.12 0.06 -0.04 3.95 3.78 1um7A14 SER 55 HB3 -0.07 0.09 0.17 -0.04 3.93 4.08 1um7A14 GLY 56 H -0.05 0.28 -0.52 -0.55 8.43 7.59 1um7A14 GLY 56 HA2 -0.04 0.06 0.28 -0.51 4.01 3.81 1um7A14 GLY 56 HA3 -0.03 0.09 0.53 -0.51 4.01 4.10 1um7A14 GLU 57 H -0.06 -0.00 -0.70 -0.55 8.60 7.29 1um7A14 GLU 57 HA -0.04 0.12 0.43 -0.75 4.29 4.04 1um7A14 GLU 57 HB2 -0.08 -0.12 0.04 -0.04 2.09 1.89 1um7A14 GLU 57 HB3 -0.06 -0.01 -0.04 -0.04 1.99 1.84 1um7A14 GLU 57 HG2 -0.05 0.08 -0.07 -0.04 2.34 2.26 1um7A14 GLU 57 HG3 -0.05 -0.00 0.05 -0.04 2.34 2.30 1um7A14 LEU 58 H -0.12 0.08 -0.02 -0.55 8.37 7.77 1um7A14 LEU 58 HA -0.26 0.01 0.52 -0.75 4.35 3.87 1um7A14 LEU 58 HB2 -0.20 -0.05 0.04 -0.04 1.64 1.39 1um7A14 LEU 58 HB3 -0.15 0.05 0.13 -0.04 1.64 1.63 1um7A14 LEU 58 HG -0.35 -0.03 -0.21 -0.04 1.64 1.02 1um7A14 LEU 58 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.42 1um7A14 LEU 58 HD23 -0.83 -0.01 -0.11 -0.04 0.89 -0.11 1um7A14 ARG 59 H -0.38 0.17 0.13 -0.55 8.46 7.82 1um7A14 ARG 59 HA -0.21 0.15 0.68 -0.75 4.34 4.21 1um7A14 ARG 59 HB2 -0.58 -0.03 -0.12 -0.04 1.90 1.12 1um7A14 ARG 59 HB3 -0.17 -0.02 -0.02 -0.04 1.80 1.56 1um7A14 ARG 59 HG2 -0.17 0.21 -0.96 -0.04 1.67 0.71 1um7A14 ARG 59 HG3 -0.30 0.16 -0.41 -0.04 1.67 1.08 1um7A14 ARG 59 HD2 0.08 0.00 -0.05 -0.04 3.22 3.20 1um7A14 ARG 59 HD3 -0.00 -0.10 -0.06 -0.04 3.22 3.02 1um7A14 ARG 60 H -0.19 0.16 -0.00 -0.55 8.46 7.88 1um7A14 ARG 60 HA -0.27 -0.07 0.18 -0.75 4.34 3.43 1um7A14 ARG 60 HB2 -0.12 -0.12 -0.05 -0.04 1.90 1.58 1um7A14 ARG 60 HB3 -0.08 0.05 0.03 -0.04 1.80 1.75 1um7A14 ARG 60 HG2 -0.57 0.07 -0.39 -0.04 1.67 0.74 1um7A14 ARG 60 HG3 -0.18 -0.04 -0.53 -0.04 1.67 0.88 1um7A14 ARG 60 HD2 0.36 0.11 -0.13 -0.04 3.22 3.51 1um7A14 ARG 60 HD3 0.20 -0.06 -0.08 -0.04 3.22 3.24 1um7A14 GLY 61 H -0.54 0.16 0.18 -0.55 8.43 7.68 1um7A14 GLY 61 HA2 -0.60 0.01 0.34 -0.51 4.01 3.25 1um7A14 GLY 61 HA3 -0.10 0.18 0.76 -0.51 4.01 4.34 1um7A14 ASP 62 H -0.26 0.44 0.03 -0.55 8.40 8.06 1um7A14 ASP 62 HA -0.06 -0.01 0.26 -0.75 4.63 4.06 1um7A14 ASP 62 HB2 -0.29 0.09 0.07 -0.04 2.71 2.54 1um7A14 ASP 62 HB3 -0.23 -0.08 -0.22 -0.04 2.70 2.13 1um7A14 ARG 63 H -0.17 0.15 0.04 -0.55 8.46 7.93 1um7A14 ARG 63 HA -0.84 0.19 1.27 -0.75 4.34 4.20 1um7A14 ARG 63 HB2 -0.72 0.03 0.13 -0.04 1.90 1.29 1um7A14 ARG 63 HB3 -0.31 -0.10 0.33 -0.04 1.80 1.68 1um7A14 ARG 63 HG2 -0.56 0.11 -0.17 -0.04 1.67 1.01 1um7A14 ARG 63 HG3 -2.10 0.05 0.01 -0.04 1.67 -0.41 1um7A14 ARG 63 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.17 1um7A14 ARG 63 HD3 -0.15 -0.08 0.08 -0.04 3.22 3.02 1um7A14 ILE 64 H -0.27 0.04 -0.17 -0.55 8.25 7.30 1um7A14 ILE 64 HA -0.17 -0.06 0.27 -0.75 4.18 3.47 1um7A14 ILE 64 HB -0.08 -0.03 -0.16 -0.04 1.89 1.57 1um7A14 ILE 64 HG12 -0.18 -0.08 -0.24 -0.04 1.49 0.94 1um7A14 ILE 64 HG13 -0.08 0.04 -0.20 -0.04 1.21 0.92 1um7A14 ILE 64 HG23 -0.04 0.01 -0.28 -0.04 0.93 0.58 1um7A14 ILE 64 HD13 -0.31 0.00 -0.19 -0.04 0.88 0.34 1um7A14 LEU 65 H -0.10 0.39 0.41 -0.55 8.37 8.53 1um7A14 LEU 65 HA -0.07 0.17 1.00 -0.75 4.35 4.70 1um7A14 LEU 65 HB2 -0.07 0.26 0.28 -0.04 1.64 2.07 1um7A14 LEU 65 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 1um7A14 LEU 65 HG -0.12 0.21 -0.04 -0.04 1.64 1.64 1um7A14 LEU 65 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.81 1um7A14 LEU 65 HD23 -0.05 -0.03 0.10 -0.04 0.89 0.87 1um7A14 SER 66 H -0.05 0.37 0.39 -0.55 8.46 8.62 1um7A14 SER 66 HA -0.01 0.31 0.84 -0.75 4.49 4.88 1um7A14 SER 66 HB2 -0.01 -0.24 -0.11 -0.04 3.95 3.55 1um7A14 SER 66 HB3 -0.01 -0.02 -0.20 -0.04 3.93 3.66 1um7A14 VAL 67 H 0.01 0.41 0.17 -0.55 8.24 8.28 1um7A14 VAL 67 HA 0.01 0.22 1.05 -0.75 4.13 4.66 1um7A14 VAL 67 HB 0.04 0.03 0.06 -0.04 2.12 2.21 1um7A14 VAL 67 HG13 0.06 0.00 -0.29 -0.04 0.97 0.70 1um7A14 VAL 67 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 1um7A14 ASN 68 H 0.01 1.03 0.28 -0.55 8.53 9.31 1um7A14 ASN 68 HA 0.02 -0.12 0.43 -0.75 4.76 4.33 1um7A14 ASN 68 HB2 0.02 -0.06 -0.28 -0.04 2.88 2.52 1um7A14 ASN 68 HB3 0.01 0.18 0.24 -0.04 2.79 3.19 1um7A14 ASN 68 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1um7A14 ASN 68 HD22 0.01 0.04 0.07 -0.04 7.74 7.83 1um7A14 GLY 69 H 0.00 0.10 -0.16 -0.55 8.43 7.83 1um7A14 GLY 69 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 1um7A14 GLY 69 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1um7A14 VAL 70 H 0.00 -0.06 -0.35 -0.55 8.24 7.28 1um7A14 VAL 70 HA 0.01 0.20 0.90 -0.75 4.13 4.48 1um7A14 VAL 70 HB 0.01 -0.06 0.09 -0.04 2.12 2.13 1um7A14 VAL 70 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 1um7A14 VAL 70 HG23 0.01 0.06 -0.22 -0.04 0.95 0.76 1um7A14 ASN 71 H 0.00 0.21 0.07 -0.55 8.53 8.26 1um7A14 ASN 71 HA -0.00 0.04 0.46 -0.75 4.76 4.51 1um7A14 ASN 71 HB2 0.00 0.04 0.13 -0.04 2.88 3.02 1um7A14 ASN 71 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 1um7A14 ASN 71 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1um7A14 ASN 71 HD22 0.00 0.03 0.01 -0.04 7.74 7.73 1um7A14 LEU 72 H -0.00 0.50 0.44 -0.55 8.37 8.76 1um7A14 LEU 72 HA 0.02 0.10 0.65 -0.75 4.35 4.37 1um7A14 LEU 72 HB2 0.01 0.06 -0.11 -0.04 1.64 1.56 1um7A14 LEU 72 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.51 1um7A14 LEU 72 HG 0.01 -0.02 -0.93 -0.04 1.64 0.67 1um7A14 LEU 72 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1um7A14 LEU 72 HD23 0.02 0.00 -0.23 -0.04 0.89 0.64 1um7A14 ARG 73 H 0.00 0.01 0.12 -0.55 8.46 8.04 1um7A14 ARG 73 HA -0.01 0.13 0.51 -0.75 4.34 4.21 1um7A14 ARG 73 HB2 0.01 -0.10 0.14 -0.04 1.90 1.91 1um7A14 ARG 73 HB3 0.01 0.09 0.03 -0.04 1.80 1.89 1um7A14 ARG 73 HG2 -0.01 0.05 0.11 -0.04 1.67 1.79 1um7A14 ARG 73 HG3 -0.01 -0.02 0.16 -0.04 1.67 1.77 1um7A14 ARG 73 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1um7A14 ARG 73 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 1um7A14 ASN 74 H 0.02 0.08 -0.19 -0.55 8.53 7.90 1um7A14 ASN 74 HA 0.05 0.18 0.70 -0.75 4.76 4.94 1um7A14 ASN 74 HB2 0.03 -0.04 0.12 -0.04 2.88 2.95 1um7A14 ASN 74 HB3 0.04 -0.02 0.15 -0.04 2.79 2.92 1um7A14 ASN 74 HD21 0.04 0.10 0.13 -0.04 7.03 7.26 1um7A14 ASN 74 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1um7A14 ALA 75 H 0.04 0.65 -0.56 -0.55 8.40 7.99 1um7A14 ALA 75 HA 0.04 0.13 0.81 -0.75 4.34 4.56 1um7A14 ALA 75 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36 1um7A14 THR 76 H 0.05 0.12 0.13 -0.55 8.28 8.02 1um7A14 THR 76 HA 0.08 0.07 0.46 -0.75 4.39 4.25 1um7A14 THR 76 HB 0.06 0.04 0.19 -0.04 4.32 4.57 1um7A14 THR 76 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1um7A14 HIS 77 H 0.16 0.25 0.21 -0.55 8.41 8.49 1um7A14 HIS 77 HA 0.03 0.14 0.16 -0.75 4.63 4.21 1um7A14 HIS 77 HB2 0.03 0.32 0.15 -0.04 3.26 3.72 1um7A14 HIS 77 HB3 0.02 -0.05 0.09 -0.04 3.20 3.21 1um7A14 HIS 77 HD2 0.03 -0.06 -0.06 -0.04 6.97 6.83 1um7A14 HIS 77 HE1 0.01 0.02 0.05 -0.04 7.75 7.78 1um7A14 GLU 78 H 0.06 0.04 -0.31 -0.55 8.60 7.84 1um7A14 GLU 78 HA -0.09 0.16 0.47 -0.75 4.29 4.09 1um7A14 GLU 78 HB2 -0.04 0.08 0.05 -0.04 2.09 2.14 1um7A14 GLU 78 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1um7A14 GLU 78 HG2 -0.00 0.01 -0.38 -0.04 2.34 1.92 1um7A14 GLU 78 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.21 1um7A14 GLN 79 H 0.03 0.01 -0.13 -0.55 8.47 7.84 1um7A14 GLN 79 HA 0.02 0.07 0.31 -0.75 4.36 4.00 1um7A14 GLN 79 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1um7A14 GLN 79 HB3 0.03 0.10 -0.00 -0.04 2.02 2.10 1um7A14 GLN 79 HG2 0.02 0.10 0.06 -0.04 2.40 2.53 1um7A14 GLN 79 HG3 0.02 -0.06 0.08 -0.04 2.39 2.39 1um7A14 GLN 79 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 1um7A14 GLN 79 HE22 0.02 0.06 0.05 -0.04 7.69 7.79 1um7A14 ALA 80 H 0.06 0.53 -0.63 -0.55 8.40 7.82 1um7A14 ALA 80 HA 0.05 0.07 0.39 -0.75 4.34 4.09 1um7A14 ALA 80 HB3 0.10 0.03 -0.09 -0.04 1.41 1.41 1um7A14 ALA 81 H 0.02 0.32 -0.27 -0.55 8.40 7.93 1um7A14 ALA 81 HA 0.02 0.02 0.60 -0.75 4.34 4.23 1um7A14 ALA 81 HB3 -0.07 0.03 0.13 -0.04 1.41 1.45 1um7A14 ALA 82 H 0.00 0.78 -0.02 -0.55 8.40 8.62 1um7A14 ALA 82 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1um7A14 ALA 82 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 1um7A14 ALA 83 H 0.02 0.17 -1.02 -0.55 8.40 7.02 1um7A14 ALA 83 HA 0.01 0.12 0.56 -0.75 4.34 4.29 1um7A14 ALA 83 HB3 0.03 0.06 -0.01 -0.04 1.41 1.45 1um7A14 LEU 84 H 0.03 0.25 0.01 -0.55 8.37 8.11 1um7A14 LEU 84 HA 0.02 0.00 0.35 -0.75 4.35 3.97 1um7A14 LEU 84 HB2 -0.00 0.07 0.20 -0.04 1.64 1.87 1um7A14 LEU 84 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 1um7A14 LEU 84 HG -0.07 -0.04 0.03 -0.04 1.64 1.52 1um7A14 LEU 84 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1um7A14 LEU 84 HD23 0.15 0.02 0.02 -0.04 0.89 1.03 1um7A14 LYS 85 H -0.00 0.16 -0.92 -0.55 8.42 7.11 1um7A14 LYS 85 HA -0.02 0.11 0.57 -0.75 4.32 4.22 1um7A14 LYS 85 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1um7A14 LYS 85 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 1um7A14 LYS 85 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1um7A14 LYS 85 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 1um7A14 LYS 85 HD2 -0.02 0.24 -0.27 -0.04 1.69 1.59 1um7A14 LYS 85 HD3 -0.02 -0.06 -0.13 -0.04 1.68 1.42 1um7A14 LYS 85 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1um7A14 LYS 85 HE3 -0.04 -0.03 -0.09 -0.04 2.99 2.78 1um7A14 ARG 86 H 0.00 0.25 -0.07 -0.55 8.46 8.09 1um7A14 ARG 86 HA -0.00 0.09 0.54 -0.75 4.34 4.22 1um7A14 ARG 86 HB2 0.00 -0.07 0.13 -0.04 1.90 1.92 1um7A14 ARG 86 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1um7A14 ARG 86 HG2 0.01 0.29 0.02 -0.04 1.67 1.95 1um7A14 ARG 86 HG3 0.01 -0.08 -0.15 -0.04 1.67 1.41 1um7A14 ARG 86 HD2 0.01 0.08 0.04 -0.04 3.22 3.30 1um7A14 ARG 86 HD3 0.01 -0.08 0.00 -0.04 3.22 3.12 1um7A14 ALA 87 H 0.01 0.23 -0.50 -0.55 8.40 7.59 1um7A14 ALA 87 HA 0.02 -0.08 0.39 -0.75 4.34 3.91 1um7A14 ALA 87 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 1um7A14 GLY 88 H 0.01 0.07 0.11 -0.55 8.43 8.07 1um7A14 GLY 88 HA2 -0.00 0.15 0.32 -0.51 4.01 3.96 1um7A14 GLY 88 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.76 1um7A14 GLN 89 H -0.02 0.10 0.10 -0.55 8.47 8.11 1um7A14 GLN 89 HA -0.01 0.11 0.39 -0.75 4.36 4.10 1um7A14 GLN 89 HB2 -0.06 -0.07 0.15 -0.04 2.15 2.13 1um7A14 GLN 89 HB3 -0.10 0.02 -0.01 -0.04 2.02 1.89 1um7A14 GLN 89 HG2 -0.02 0.12 0.04 -0.04 2.40 2.50 1um7A14 GLN 89 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.37 1um7A14 GLN 89 HE21 -0.02 0.05 0.01 -0.04 6.97 6.96 1um7A14 GLN 89 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1um7A14 SER 90 H -0.03 0.06 -0.14 -0.55 8.46 7.80 1um7A14 SER 90 HA 0.13 0.20 0.71 -0.75 4.49 4.78 1um7A14 SER 90 HB2 0.03 -0.01 0.01 -0.04 3.95 3.93 1um7A14 SER 90 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.87 1um7A14 VAL 91 H 0.11 0.59 0.16 -0.55 8.24 8.56 1um7A14 VAL 91 HA 0.04 0.11 0.84 -0.75 4.13 4.37 1um7A14 VAL 91 HB 0.09 -0.06 0.05 -0.04 2.12 2.17 1um7A14 VAL 91 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.81 1um7A14 VAL 91 HG23 0.05 -0.00 -0.28 -0.04 0.95 0.67 1um7A14 THR 92 H 0.03 0.14 0.14 -0.55 8.28 8.04 1um7A14 THR 92 HA 0.01 0.24 0.80 -0.75 4.39 4.68 1um7A14 THR 92 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 1um7A14 THR 92 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 1um7A14 ILE 93 H -0.02 0.98 0.29 -0.55 8.25 8.95 1um7A14 ILE 93 HA -0.04 0.16 0.98 -0.75 4.18 4.53 1um7A14 ILE 93 HB -0.11 0.14 0.23 -0.04 1.89 2.10 1um7A14 ILE 93 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 1um7A14 ILE 93 HG13 0.04 -0.04 -0.14 -0.04 1.21 1.03 1um7A14 ILE 93 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.42 1um7A14 ILE 93 HD13 0.12 0.06 -0.05 -0.04 0.88 0.97 1um7A14 VAL 94 H -0.06 0.69 0.35 -0.55 8.24 8.68 1um7A14 VAL 94 HA -0.06 0.47 1.11 -0.75 4.13 4.89 1um7A14 VAL 94 HB -0.04 -0.14 0.23 -0.04 2.12 2.13 1um7A14 VAL 94 HG13 -0.04 0.06 -0.17 -0.04 0.97 0.78 1um7A14 VAL 94 HG23 -0.03 -0.04 -0.26 -0.04 0.95 0.58 1um7A14 ALA 95 H -0.10 0.36 0.12 -0.55 8.40 8.22 1um7A14 ALA 95 HA -0.13 0.35 0.93 -0.75 4.34 4.74 1um7A14 ALA 95 HB3 -0.20 -0.03 -0.48 -0.04 1.41 0.66 1um7A14 GLN 96 H -0.13 0.40 0.22 -0.55 8.47 8.42 1um7A14 GLN 96 HA -0.01 0.25 0.98 -0.75 4.36 4.83 1um7A14 GLN 96 HB2 -0.03 -0.06 0.18 -0.04 2.15 2.20 1um7A14 GLN 96 HB3 0.01 0.32 -0.02 -0.04 2.02 2.29 1um7A14 GLN 96 HG2 -0.04 -0.14 -0.30 -0.04 2.40 1.89 1um7A14 GLN 96 HG3 -0.05 0.03 0.01 -0.04 2.39 2.34 1um7A14 GLN 96 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1um7A14 GLN 96 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1um7A14 TYR 97 H 0.12 0.26 0.08 -0.55 8.29 8.20 1um7A14 TYR 97 HA -0.04 -0.11 0.30 -0.75 4.56 3.96 1um7A14 TYR 97 HB2 -0.04 0.00 0.16 -0.04 3.06 3.14 1um7A14 TYR 97 HB3 -0.02 0.15 0.24 -0.04 2.98 3.31 1um7A14 TYR 97 HD2 -0.02 -0.01 -0.15 -0.04 7.15 6.93 1um7A14 TYR 97 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.75 1um7A14 ARG 98 H 0.19 0.19 0.23 -0.55 8.46 8.51 1um7A14 ARG 98 HA 0.14 0.24 1.02 -0.75 4.34 4.99 1um7A14 ARG 98 HB2 0.20 0.10 0.25 -0.04 1.90 2.41 1um7A14 ARG 98 HB3 0.19 -0.23 0.16 -0.04 1.80 1.87 1um7A14 ARG 98 HG2 0.09 0.15 -0.52 -0.04 1.67 1.34 1um7A14 ARG 98 HG3 0.09 -0.02 -0.05 -0.04 1.67 1.65 1um7A14 ARG 98 HD2 0.09 -0.14 0.05 -0.04 3.22 3.17 1um7A14 ARG 98 HD3 0.06 0.10 0.07 -0.04 3.22 3.40 1um7A14 PRO 99 HA 0.24 0.11 0.56 -0.51 4.44 4.84 1um7A14 PRO 99 HB2 0.13 0.04 -0.02 -0.04 2.28 2.39 1um7A14 PRO 99 HB3 0.20 0.10 0.07 -0.04 2.02 2.35 1um7A14 PRO 99 HG2 0.04 0.04 0.02 -0.04 2.03 2.08 1um7A14 PRO 99 HG3 0.08 0.10 -0.01 -0.04 2.03 2.16 1um7A14 PRO 99 HD2 0.07 0.09 0.18 -0.04 3.68 3.97 1um7A14 PRO 99 HD3 0.20 0.24 -0.27 -0.04 3.65 3.78 1um7A14 GLU 100 H 0.11 0.14 -0.19 -0.55 8.60 8.10 1um7A14 GLU 100 HA 0.05 0.13 0.42 -0.75 4.29 4.14 1um7A14 GLU 100 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 1um7A14 GLU 100 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 1um7A14 GLU 100 HG2 0.03 0.00 -0.01 -0.04 2.34 2.33 1um7A14 GLU 100 HG3 0.03 0.03 0.05 -0.04 2.34 2.42 1um7A14 GLU 101 H 0.15 0.15 -0.28 -0.55 8.60 8.06 1um7A14 GLU 101 HA -0.03 0.12 0.52 -0.75 4.29 4.14 1um7A14 GLU 101 HB2 0.37 0.15 0.18 -0.04 2.09 2.75 1um7A14 GLU 101 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1um7A14 GLU 101 HG2 0.08 -0.06 -0.04 -0.04 2.34 2.28 1um7A14 GLU 101 HG3 0.20 0.03 0.05 -0.04 2.34 2.57 1um7A14 TYR 102 H 0.29 0.47 0.07 -0.55 8.29 8.56 1um7A14 TYR 102 HA -0.00 -0.02 0.30 -0.75 4.56 4.07 1um7A14 TYR 102 HB2 0.26 0.27 0.24 -0.04 3.06 3.78 1um7A14 TYR 102 HB3 0.12 0.09 0.08 -0.04 2.98 3.23 1um7A14 TYR 102 HD2 0.22 0.01 -0.09 -0.04 7.15 7.25 1um7A14 TYR 102 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 1um7A14 SER 103 H 0.05 0.18 -1.16 -0.55 8.46 6.99 1um7A14 SER 103 HA -0.05 -0.02 0.26 -0.75 4.49 3.93 1um7A14 SER 103 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 1um7A14 SER 103 HB3 -0.06 0.20 0.10 -0.04 3.93 4.13 1um7A14 ARG 104 H -0.28 0.70 -0.19 -0.55 8.46 8.13 1um7A14 ARG 104 HA -0.23 -0.01 0.37 -0.75 4.34 3.71 1um7A14 ARG 104 HB2 -0.88 -0.07 0.05 -0.04 1.90 0.96 1um7A14 ARG 104 HB3 -0.44 -0.03 0.02 -0.04 1.80 1.31 1um7A14 ARG 104 HG2 -0.24 -0.05 0.05 -0.04 1.67 1.39 1um7A14 ARG 104 HG3 -0.24 0.02 0.13 -0.04 1.67 1.55 1um7A14 ARG 104 HD2 -0.50 0.12 -0.03 -0.04 3.22 2.77 1um7A14 ARG 104 HD3 -0.43 -0.06 -0.01 -0.04 3.22 2.67 1um7A14 PHE 105 H -0.63 0.20 -0.09 -0.55 8.34 7.26 1um7A14 PHE 105 HA -0.20 0.16 0.28 -0.75 4.62 4.10 1um7A14 PHE 105 HB2 -0.87 0.13 0.06 -0.04 3.15 2.43 1um7A14 PHE 105 HB3 -0.30 -0.07 -0.06 -0.04 3.06 2.60 1um7A14 PHE 105 HD2 -0.14 0.03 0.02 -0.04 7.28 7.15 1um7A14 PHE 105 HE2 -0.66 -0.01 -0.08 -0.04 7.38 6.59 1um7A14 PHE 105 HZ -0.10 0.02 -0.06 -0.04 7.32 7.14 1um7A14 GLU 106 H -0.43 0.51 -0.30 -0.55 8.60 7.84 1um7A14 GLU 106 HA -0.19 -0.03 0.22 -0.75 4.29 3.53 1um7A14 GLU 106 HB2 -0.16 0.03 0.08 -0.04 2.09 2.00 1um7A14 GLU 106 HB3 -0.05 -0.02 -0.07 -0.04 1.99 1.81 1um7A14 GLU 106 HG2 -0.15 -0.04 -0.12 -0.04 2.34 1.99 1um7A14 GLU 106 HG3 0.14 -0.03 -0.11 -0.04 2.34 2.30 1um7A14 SER 107 H -0.12 0.59 -0.10 -0.55 8.46 8.29 1um7A14 SER 107 HA -0.04 -0.03 0.38 -0.75 4.49 4.04 1um7A14 SER 107 HB2 -0.07 0.05 0.14 -0.04 3.95 4.02 1um7A14 SER 107 HB3 -0.07 0.02 0.14 -0.04 3.93 3.97 1um7A14 SER 108 H -0.08 0.53 -0.02 -0.55 8.46 8.35 1um7A14 SER 108 HA -0.02 0.07 0.90 -0.75 4.49 4.69 1um7A14 SER 108 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 1um7A14 SER 108 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1um7A14 GLY 109 H 0.00 0.04 0.10 -0.55 8.43 8.03 1um7A14 GLY 109 HA2 0.10 0.11 0.73 -0.51 4.01 4.44 1um7A14 GLY 109 HA3 0.06 0.13 0.35 -0.51 4.01 4.05 1um7A14 PRO 110 HA 0.02 0.09 0.53 -0.51 4.44 4.57 1um7A14 PRO 110 HB2 0.01 0.05 0.25 -0.04 2.28 2.55 1um7A14 PRO 110 HB3 0.01 0.01 0.14 -0.04 2.02 2.13 1um7A14 PRO 110 HG2 -0.04 0.05 0.13 -0.04 2.03 2.13 1um7A14 PRO 110 HG3 -0.11 -0.03 0.15 -0.04 2.03 2.00 1um7A14 PRO 110 HD2 -0.01 0.18 0.10 -0.04 3.68 3.91 1um7A14 PRO 110 HD3 0.00 0.08 0.21 -0.04 3.65 3.90 1um7A14 SER 111 H 0.01 0.43 0.14 -0.55 8.46 8.49 1um7A14 SER 111 HA 0.00 0.08 0.56 -0.75 4.49 4.37 1um7A14 SER 111 HB2 0.01 -0.10 -0.28 -0.04 3.95 3.54 1um7A14 SER 111 HB3 0.00 0.10 -0.08 -0.04 3.93 3.91 1um7A14 SER 112 H 0.00 0.08 0.12 -0.55 8.46 8.11 1um7A14 SER 112 HA -0.00 0.00 0.44 -0.75 4.49 4.18 1um7A14 SER 112 HB2 0.00 0.24 0.09 -0.04 3.95 4.24 1um7A14 SER 112 HB3 0.00 -0.05 0.11 -0.04 3.93 3.94 1um7A14 GLY 113 H -0.00 0.10 0.09 -0.55 8.43 8.07 1um7A14 GLY 113 HA2 -0.00 0.02 0.20 -0.51 4.01 3.72 1um7A14 GLY 113 HA3 -0.00 0.27 0.66 -0.51 4.01 4.42