============================================================================= 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 11.949 -2.131 -8.697 -99.200 -91.000 PHE 30 1.000 4.232 0.140 0.759 -99.200 -91.000 PHE 42 1.000 -7.340 4.915 3.011 -99.200 -91.000 PHE 45 1.000 7.723 6.011 8.302 -99.200 -91.000 HIS 77 0.900 -2.932 -4.059 8.885 -99.200 -91.000 TYR 97 0.840 -0.320 12.655 -1.968 -99.200 -91.000 TYR 102 0.840 -2.486 8.258 7.048 -99.200 -91.000 PHE 105 1.000 -7.225 4.003 8.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um7A2 GLY 1 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.60 1um7A2 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.58 1um7A2 SER 2 H -0.00 0.08 -0.07 -0.55 8.46 7.92 1um7A2 SER 2 HA -0.00 0.03 0.42 -0.75 4.49 4.19 1um7A2 SER 2 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.94 1um7A2 SER 2 HB3 -0.00 0.30 0.07 -0.04 3.93 4.26 1um7A2 SER 3 H -0.00 0.28 0.18 -0.55 8.46 8.37 1um7A2 SER 3 HA -0.00 0.22 0.82 -0.75 4.49 4.77 1um7A2 SER 3 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1um7A2 SER 3 HB3 -0.00 0.04 -0.12 -0.04 3.93 3.81 1um7A2 GLY 4 H -0.00 0.28 0.14 -0.55 8.43 8.30 1um7A2 GLY 4 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.89 1um7A2 GLY 4 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 1um7A2 SER 5 H -0.00 0.02 0.11 -0.55 8.46 8.04 1um7A2 SER 5 HA -0.00 0.23 0.83 -0.75 4.49 4.80 1um7A2 SER 5 HB2 -0.00 -0.08 -0.07 -0.04 3.95 3.75 1um7A2 SER 5 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 1um7A2 SER 6 H -0.00 0.02 0.14 -0.55 8.46 8.07 1um7A2 SER 6 HA -0.00 -0.03 0.43 -0.75 4.49 4.13 1um7A2 SER 6 HB2 -0.00 0.00 -0.34 -0.04 3.95 3.57 1um7A2 SER 6 HB3 -0.00 0.06 0.15 -0.04 3.93 4.10 1um7A2 GLY 7 H -0.00 0.15 0.06 -0.55 8.43 8.09 1um7A2 GLY 7 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 1um7A2 GLY 7 HA3 -0.00 0.11 0.30 -0.51 4.01 3.91 1um7A2 ARG 8 H -0.00 0.24 0.07 -0.55 8.46 8.22 1um7A2 ARG 8 HA -0.00 0.17 0.79 -0.75 4.34 4.54 1um7A2 ARG 8 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 1um7A2 ARG 8 HB3 -0.00 0.10 0.05 -0.04 1.80 1.91 1um7A2 ARG 8 HG2 -0.00 0.10 0.07 -0.04 1.67 1.80 1um7A2 ARG 8 HG3 -0.00 -0.20 -0.60 -0.04 1.67 0.83 1um7A2 ARG 8 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1um7A2 ARG 8 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1um7A2 PRO 9 HA -0.00 0.12 0.55 -0.51 4.44 4.60 1um7A2 PRO 9 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 1um7A2 PRO 9 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1um7A2 PRO 9 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1um7A2 PRO 9 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1um7A2 PRO 9 HD2 -0.00 0.11 0.19 -0.04 3.68 3.93 1um7A2 PRO 9 HD3 -0.00 0.15 0.07 -0.04 3.65 3.82 1um7A2 GLY 10 H -0.00 0.25 0.21 -0.55 8.43 8.34 1um7A2 GLY 10 HA2 -0.00 0.05 0.64 -0.51 4.01 4.19 1um7A2 GLY 10 HA3 -0.00 0.10 0.31 -0.51 4.01 3.91 1um7A2 GLY 11 H -0.00 0.09 0.10 -0.55 8.43 8.07 1um7A2 GLY 11 HA2 -0.01 0.28 0.87 -0.51 4.01 4.65 1um7A2 GLY 11 HA3 -0.01 -0.08 0.38 -0.51 4.01 3.80 1um7A2 ASP 12 H -0.02 0.14 0.05 -0.55 8.40 8.03 1um7A2 ASP 12 HA -0.02 0.28 0.95 -0.75 4.63 5.09 1um7A2 ASP 12 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 1um7A2 ASP 12 HB3 -0.05 0.07 0.22 -0.04 2.70 2.90 1um7A2 ALA 13 H -0.01 -0.03 -0.27 -0.55 8.40 7.55 1um7A2 ALA 13 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 1um7A2 ALA 13 HB3 0.02 0.08 0.10 -0.04 1.41 1.56 1um7A2 ARG 14 H 0.01 -0.15 0.12 -0.55 8.46 7.89 1um7A2 ARG 14 HA 0.02 0.40 1.00 -0.75 4.34 5.01 1um7A2 ARG 14 HB2 0.00 -0.13 0.06 -0.04 1.90 1.78 1um7A2 ARG 14 HB3 0.01 0.04 -0.03 -0.04 1.80 1.77 1um7A2 ARG 14 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 1um7A2 ARG 14 HG3 -0.02 0.24 -0.15 -0.04 1.67 1.70 1um7A2 ARG 14 HD2 -0.03 0.26 -0.70 -0.04 3.22 2.70 1um7A2 ARG 14 HD3 -0.01 -0.21 -0.19 -0.04 3.22 2.76 1um7A2 GLU 15 H 0.01 -0.15 0.13 -0.55 8.60 8.05 1um7A2 GLU 15 HA 0.00 0.14 0.43 -0.75 4.29 4.11 1um7A2 GLU 15 HB2 0.00 -0.14 0.12 -0.04 2.09 2.03 1um7A2 GLU 15 HB3 -0.00 0.19 0.04 -0.04 1.99 2.17 1um7A2 GLU 15 HG2 -0.00 0.06 0.09 -0.04 2.34 2.44 1um7A2 GLU 15 HG3 0.00 -0.06 0.02 -0.04 2.34 2.27 1um7A2 PRO 16 HA -0.03 0.10 0.35 -0.51 4.44 4.35 1um7A2 PRO 16 HB2 -0.04 -0.00 -0.18 -0.04 2.28 2.01 1um7A2 PRO 16 HB3 -0.04 0.04 -0.09 -0.04 2.02 1.88 1um7A2 PRO 16 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 1um7A2 PRO 16 HG3 -0.02 0.06 0.03 -0.04 2.03 2.05 1um7A2 PRO 16 HD2 -0.01 0.07 0.18 -0.04 3.68 3.89 1um7A2 PRO 16 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1um7A2 ARG 17 H -0.05 0.67 0.24 -0.55 8.46 8.76 1um7A2 ARG 17 HA -0.03 0.18 0.97 -0.75 4.34 4.71 1um7A2 ARG 17 HB2 -0.03 0.03 -0.03 -0.04 1.90 1.84 1um7A2 ARG 17 HB3 -0.01 0.01 -0.10 -0.04 1.80 1.65 1um7A2 ARG 17 HG2 -0.07 0.17 0.28 -0.04 1.67 2.01 1um7A2 ARG 17 HG3 -0.06 -0.02 -0.16 -0.04 1.67 1.38 1um7A2 ARG 17 HD2 -0.01 -0.04 0.08 -0.04 3.22 3.21 1um7A2 ARG 17 HD3 -0.07 -0.05 -0.06 -0.04 3.22 3.00 1um7A2 LYS 18 H -0.03 0.18 0.09 -0.55 8.42 8.10 1um7A2 LYS 18 HA -0.05 0.02 0.50 -0.75 4.32 4.03 1um7A2 LYS 18 HB2 -0.03 0.00 0.00 -0.04 1.87 1.81 1um7A2 LYS 18 HB3 -0.03 0.03 0.14 -0.04 1.79 1.89 1um7A2 LYS 18 HG2 -0.03 -0.00 -0.25 -0.04 1.46 1.13 1um7A2 LYS 18 HG3 -0.04 -0.03 -0.25 -0.04 1.46 1.10 1um7A2 LYS 18 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 1um7A2 LYS 18 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 1um7A2 LYS 18 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.82 1um7A2 LYS 18 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 1um7A2 ILE 19 H -0.07 0.51 0.25 -0.55 8.25 8.38 1um7A2 ILE 19 HA -0.07 0.17 0.96 -0.75 4.18 4.49 1um7A2 ILE 19 HB -0.13 0.17 0.28 -0.04 1.89 2.17 1um7A2 ILE 19 HG12 -0.10 -0.02 -0.18 -0.04 1.49 1.15 1um7A2 ILE 19 HG13 -0.08 -0.04 -0.62 -0.04 1.21 0.43 1um7A2 ILE 19 HG23 -0.11 -0.04 -0.08 -0.04 0.93 0.66 1um7A2 ILE 19 HD13 -0.16 -0.01 -0.01 -0.04 0.88 0.66 1um7A2 ILE 20 H -0.07 0.26 0.09 -0.55 8.25 7.98 1um7A2 ILE 20 HA -0.09 0.35 1.16 -0.75 4.18 4.85 1um7A2 ILE 20 HB -0.09 0.02 0.09 -0.04 1.89 1.86 1um7A2 ILE 20 HG12 -0.06 -0.00 -0.26 -0.04 1.49 1.12 1um7A2 ILE 20 HG13 -0.06 -0.09 -0.35 -0.04 1.21 0.67 1um7A2 ILE 20 HG23 -0.27 0.01 -0.19 -0.04 0.93 0.45 1um7A2 ILE 20 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 1um7A2 LEU 21 H -0.06 0.36 0.26 -0.55 8.37 8.39 1um7A2 LEU 21 HA -0.09 0.16 0.79 -0.75 4.35 4.46 1um7A2 LEU 21 HB2 0.11 -0.00 0.13 -0.04 1.64 1.83 1um7A2 LEU 21 HB3 0.05 -0.00 -0.00 -0.04 1.64 1.65 1um7A2 LEU 21 HG 0.16 -0.02 -0.11 -0.04 1.64 1.63 1um7A2 LEU 21 HD13 -0.02 0.01 -0.35 -0.04 0.93 0.52 1um7A2 LEU 21 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 1um7A2 HIS 22 H 0.02 0.12 0.16 -0.55 8.41 8.16 1um7A2 HIS 22 HA 0.00 0.48 1.05 -0.75 4.63 5.41 1um7A2 HIS 22 HB2 0.00 -0.06 0.18 -0.04 3.26 3.34 1um7A2 HIS 22 HB3 -0.00 0.07 0.00 -0.04 3.20 3.23 1um7A2 HIS 22 HD2 0.00 -0.01 -0.24 -0.04 6.97 6.68 1um7A2 HIS 22 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1um7A2 LYS 23 H 0.04 0.51 0.24 -0.55 8.42 8.66 1um7A2 LYS 23 HA -0.01 0.03 0.41 -0.75 4.32 3.99 1um7A2 LYS 23 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1um7A2 LYS 23 HB3 -0.01 -0.01 -0.11 -0.04 1.79 1.62 1um7A2 LYS 23 HG2 -0.06 -0.10 -0.42 -0.04 1.46 0.84 1um7A2 LYS 23 HG3 -0.03 0.09 -0.02 -0.04 1.46 1.46 1um7A2 LYS 23 HD2 -0.03 0.02 -0.18 -0.04 1.69 1.47 1um7A2 LYS 23 HD3 -0.06 -0.14 -0.16 -0.04 1.68 1.28 1um7A2 LYS 23 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1um7A2 LYS 23 HE3 -0.01 0.17 -0.16 -0.04 2.99 2.95 1um7A2 GLY 24 H -0.00 0.05 0.31 -0.55 8.43 8.24 1um7A2 GLY 24 HA2 0.01 0.16 0.58 -0.51 4.01 4.25 1um7A2 GLY 24 HA3 0.01 -0.09 0.40 -0.51 4.01 3.82 1um7A2 SER 25 H -0.01 -0.12 0.03 -0.55 8.46 7.81 1um7A2 SER 25 HA -0.01 0.18 0.35 -0.75 4.49 4.26 1um7A2 SER 25 HB2 -0.00 -0.09 -0.27 -0.04 3.95 3.55 1um7A2 SER 25 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.83 1um7A2 THR 26 H -0.01 0.10 0.12 -0.55 8.28 7.94 1um7A2 THR 26 HA -0.01 0.17 0.46 -0.75 4.39 4.24 1um7A2 THR 26 HB -0.00 0.05 0.05 -0.04 4.32 4.38 1um7A2 THR 26 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1um7A2 GLY 27 H -0.04 -0.02 -0.07 -0.55 8.43 7.75 1um7A2 GLY 27 HA2 -0.08 0.27 0.27 -0.51 4.01 3.96 1um7A2 GLY 27 HA3 -0.11 0.01 0.43 -0.51 4.01 3.83 1um7A2 LEU 28 H -0.32 0.24 0.17 -0.55 8.37 7.92 1um7A2 LEU 28 HA -0.11 0.21 0.72 -0.75 4.35 4.42 1um7A2 LEU 28 HB2 -0.93 0.07 0.12 -0.04 1.64 0.87 1um7A2 LEU 28 HB3 -0.36 -0.01 0.05 -0.04 1.64 1.29 1um7A2 LEU 28 HG -0.15 0.05 -0.06 -0.04 1.64 1.44 1um7A2 LEU 28 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1um7A2 LEU 28 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1um7A2 GLY 29 H -0.18 0.06 -0.07 -0.55 8.43 7.70 1um7A2 GLY 29 HA2 -0.04 0.05 0.27 -0.51 4.01 3.77 1um7A2 GLY 29 HA3 -0.02 -0.02 0.64 -0.51 4.01 4.10 1um7A2 PHE 30 H -0.33 0.13 0.02 -0.55 8.34 7.61 1um7A2 PHE 30 HA -0.12 0.08 0.59 -0.75 4.62 4.42 1um7A2 PHE 30 HB2 -0.12 0.15 0.09 -0.04 3.15 3.24 1um7A2 PHE 30 HB3 -0.12 0.03 -0.41 -0.04 3.06 2.53 1um7A2 PHE 30 HD2 -0.05 0.18 -0.50 -0.04 7.28 6.87 1um7A2 PHE 30 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 1um7A2 PHE 30 HZ -0.04 0.03 -0.07 -0.04 7.32 7.20 1um7A2 ASN 31 H 0.22 0.49 0.27 -0.55 8.53 8.96 1um7A2 ASN 31 HA 0.11 0.20 0.81 -0.75 4.76 5.12 1um7A2 ASN 31 HB2 0.24 -0.03 0.04 -0.04 2.88 3.09 1um7A2 ASN 31 HB3 0.17 -0.04 0.03 -0.04 2.79 2.91 1um7A2 ASN 31 HD21 0.13 -0.01 -0.07 -0.04 7.03 7.04 1um7A2 ASN 31 HD22 0.08 0.05 -0.02 -0.04 7.74 7.81 1um7A2 ILE 32 H 0.17 0.28 0.25 -0.55 8.25 8.40 1um7A2 ILE 32 HA 0.09 0.26 1.01 -0.75 4.18 4.78 1um7A2 ILE 32 HB 0.11 0.07 0.05 -0.04 1.89 2.07 1um7A2 ILE 32 HG12 0.18 -0.03 -0.08 -0.04 1.49 1.52 1um7A2 ILE 32 HG13 0.30 -0.03 0.01 -0.04 1.21 1.45 1um7A2 ILE 32 HG23 0.30 0.00 -0.33 -0.04 0.93 0.86 1um7A2 ILE 32 HD13 0.21 0.03 -0.21 -0.04 0.88 0.87 1um7A2 VAL 33 H -0.06 0.62 0.43 -0.55 8.24 8.69 1um7A2 VAL 33 HA -0.51 0.15 0.73 -0.75 4.13 3.74 1um7A2 VAL 33 HB -0.42 -0.01 0.11 -0.04 2.12 1.76 1um7A2 VAL 33 HG13 -0.04 0.04 -0.45 -0.04 0.97 0.48 1um7A2 VAL 33 HG23 -0.88 0.02 -0.28 -0.04 0.95 -0.23 1um7A2 GLY 34 H -0.24 0.14 0.17 -0.55 8.43 7.96 1um7A2 GLY 34 HA2 0.32 0.03 0.37 -0.51 4.01 4.22 1um7A2 GLY 34 HA3 0.12 0.43 1.00 -0.51 4.01 5.06 1um7A2 GLY 35 H 0.14 0.11 0.22 -0.55 8.43 8.36 1um7A2 GLY 35 HA2 0.09 0.25 0.33 -0.51 4.01 4.17 1um7A2 GLY 35 HA3 0.11 -0.11 0.98 -0.51 4.01 4.48 1um7A2 GLU 36 H 0.11 0.06 0.19 -0.55 8.60 8.42 1um7A2 GLU 36 HA 0.05 0.21 1.00 -0.75 4.29 4.81 1um7A2 GLU 36 HB2 0.05 0.00 0.08 -0.04 2.09 2.19 1um7A2 GLU 36 HB3 0.03 0.09 -0.01 -0.04 1.99 2.05 1um7A2 GLU 36 HG2 0.07 0.12 -0.50 -0.04 2.34 1.99 1um7A2 GLU 36 HG3 0.08 0.01 -0.17 -0.04 2.34 2.22 1um7A2 ASP 37 H 0.03 0.21 0.10 -0.55 8.40 8.19 1um7A2 ASP 37 HA 0.03 0.05 0.29 -0.75 4.63 4.24 1um7A2 ASP 37 HB2 0.02 0.06 -0.35 -0.04 2.71 2.39 1um7A2 ASP 37 HB3 0.02 0.08 0.18 -0.04 2.70 2.93 1um7A2 GLY 38 H 0.05 -0.13 -0.83 -0.55 8.43 6.98 1um7A2 GLY 38 HA2 0.06 -0.08 0.08 -0.51 4.01 3.56 1um7A2 GLY 38 HA3 0.04 0.10 0.29 -0.51 4.01 3.92 1um7A2 GLU 39 H 0.09 -0.06 0.05 -0.55 8.60 8.14 1um7A2 GLU 39 HA 0.08 0.20 0.69 -0.75 4.29 4.50 1um7A2 GLU 39 HB2 0.08 -0.01 0.08 -0.04 2.09 2.21 1um7A2 GLU 39 HB3 0.05 0.10 0.09 -0.04 1.99 2.18 1um7A2 GLU 39 HG2 0.20 -0.28 0.26 -0.04 2.34 2.48 1um7A2 GLU 39 HG3 0.26 0.07 -0.07 -0.04 2.34 2.56 1um7A2 GLY 40 H 0.16 -0.20 0.10 -0.55 8.43 7.94 1um7A2 GLY 40 HA2 0.07 0.32 0.42 -0.51 4.01 4.31 1um7A2 GLY 40 HA3 0.20 0.21 0.86 -0.51 4.01 4.77 1um7A2 ILE 41 H -0.10 0.41 0.24 -0.55 8.25 8.25 1um7A2 ILE 41 HA 0.11 0.29 1.15 -0.75 4.18 4.99 1um7A2 ILE 41 HB -0.07 0.07 0.03 -0.04 1.89 1.88 1um7A2 ILE 41 HG12 0.04 -0.09 -0.24 -0.04 1.49 1.15 1um7A2 ILE 41 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.04 1um7A2 ILE 41 HG23 0.01 0.01 -0.02 -0.04 0.93 0.88 1um7A2 ILE 41 HD13 0.07 0.01 -0.33 -0.04 0.88 0.59 1um7A2 PHE 42 H 0.08 0.52 0.32 -0.55 8.34 8.71 1um7A2 PHE 42 HA -0.08 -0.03 0.99 -0.75 4.62 4.74 1um7A2 PHE 42 HB2 -0.20 -0.08 -0.09 -0.04 3.15 2.74 1um7A2 PHE 42 HB3 0.01 0.16 0.11 -0.04 3.06 3.30 1um7A2 PHE 42 HD2 0.07 0.15 -0.30 -0.04 7.28 7.16 1um7A2 PHE 42 HE2 0.13 0.01 -0.14 -0.04 7.38 7.34 1um7A2 PHE 42 HZ 0.10 0.02 -0.04 -0.04 7.32 7.36 1um7A2 VAL 43 H -0.07 0.52 0.12 -0.55 8.24 8.26 1um7A2 VAL 43 HA -0.02 0.27 0.78 -0.75 4.13 4.41 1um7A2 VAL 43 HB -0.26 -0.24 0.20 -0.04 2.12 1.78 1um7A2 VAL 43 HG13 -0.11 0.03 -0.18 -0.04 0.97 0.67 1um7A2 VAL 43 HG23 -0.33 -0.02 -0.07 -0.04 0.95 0.48 1um7A2 SER 44 H 0.09 0.14 -0.26 -0.55 8.46 7.89 1um7A2 SER 44 HA 0.31 0.25 0.66 -0.75 4.49 4.95 1um7A2 SER 44 HB2 0.12 0.08 -0.07 -0.04 3.95 4.04 1um7A2 SER 44 HB3 0.10 0.00 -0.21 -0.04 3.93 3.78 1um7A2 PHE 45 H 0.15 0.08 0.13 -0.55 8.34 8.15 1um7A2 PHE 45 HA 0.01 0.19 0.38 -0.75 4.62 4.45 1um7A2 PHE 45 HB2 0.06 0.27 -0.16 -0.04 3.15 3.28 1um7A2 PHE 45 HB3 0.05 -0.12 -0.19 -0.04 3.06 2.75 1um7A2 PHE 45 HD2 0.03 0.00 -0.13 -0.04 7.28 7.14 1um7A2 PHE 45 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.21 1um7A2 PHE 45 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.20 1um7A2 ILE 46 H -1.50 0.31 0.04 -0.55 8.25 6.55 1um7A2 ILE 46 HA -0.30 0.12 1.01 -0.75 4.18 4.25 1um7A2 ILE 46 HB -0.34 -0.02 0.00 -0.04 1.89 1.49 1um7A2 ILE 46 HG12 -0.18 0.01 -0.87 -0.04 1.49 0.42 1um7A2 ILE 46 HG13 -0.21 -0.13 -0.55 -0.04 1.21 0.28 1um7A2 ILE 46 HG23 -0.16 0.08 -0.26 -0.04 0.93 0.54 1um7A2 ILE 46 HD13 -0.14 0.09 -0.41 -0.04 0.88 0.38 1um7A2 LEU 47 H -0.21 0.24 -0.29 -0.55 8.37 7.57 1um7A2 LEU 47 HA 0.04 0.08 0.35 -0.75 4.35 4.07 1um7A2 LEU 47 HB2 0.06 -0.04 -0.07 -0.04 1.64 1.56 1um7A2 LEU 47 HB3 -0.02 -0.16 0.07 -0.04 1.64 1.49 1um7A2 LEU 47 HG 0.05 -0.04 -0.06 -0.04 1.64 1.55 1um7A2 LEU 47 HD13 0.03 -0.01 -0.32 -0.04 0.93 0.58 1um7A2 LEU 47 HD23 0.18 -0.00 0.03 -0.04 0.89 1.06 1um7A2 ALA 48 H 0.09 0.17 0.16 -0.55 8.40 8.27 1um7A2 ALA 48 HA -0.03 0.15 0.77 -0.75 4.34 4.48 1um7A2 ALA 48 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 1um7A2 GLY 49 H -0.01 0.21 0.16 -0.55 8.43 8.24 1um7A2 GLY 49 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 1um7A2 GLY 49 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 1um7A2 GLY 50 H -0.01 0.11 -0.37 -0.55 8.43 7.62 1um7A2 GLY 50 HA2 0.00 0.16 0.39 -0.51 4.01 4.05 1um7A2 GLY 50 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.73 1um7A2 PRO 51 HA 0.03 0.15 0.62 -0.51 4.44 4.72 1um7A2 PRO 51 HB2 0.03 -0.12 0.10 -0.04 2.28 2.25 1um7A2 PRO 51 HB3 0.06 0.20 0.20 -0.04 2.02 2.45 1um7A2 PRO 51 HG2 0.02 0.15 0.01 -0.04 2.03 2.16 1um7A2 PRO 51 HG3 0.02 0.27 -0.09 -0.04 2.03 2.19 1um7A2 PRO 51 HD2 -0.00 0.04 -0.32 -0.04 3.68 3.36 1um7A2 PRO 51 HD3 0.00 0.08 0.13 -0.04 3.65 3.81 1um7A2 ALA 52 H 0.05 0.32 0.10 -0.55 8.40 8.32 1um7A2 ALA 52 HA 0.03 0.01 0.40 -0.75 4.34 4.03 1um7A2 ALA 52 HB3 0.18 0.09 -0.12 -0.04 1.41 1.52 1um7A2 ASP 53 H -0.02 -0.08 -0.51 -0.55 8.40 7.24 1um7A2 ASP 53 HA -0.06 0.26 0.62 -0.75 4.63 4.69 1um7A2 ASP 53 HB2 -0.08 0.25 0.07 -0.04 2.71 2.90 1um7A2 ASP 53 HB3 -0.04 -0.22 0.16 -0.04 2.70 2.57 1um7A2 LEU 54 H -0.01 0.70 0.00 -0.55 8.37 8.52 1um7A2 LEU 54 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1um7A2 LEU 54 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 1um7A2 LEU 54 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 1um7A2 LEU 54 HG 0.00 0.04 -0.23 -0.04 1.64 1.41 1um7A2 LEU 54 HD13 0.01 -0.04 0.03 -0.04 0.93 0.88 1um7A2 LEU 54 HD23 0.00 -0.03 0.03 -0.04 0.89 0.84 1um7A2 SER 55 H 0.00 0.34 -0.08 -0.55 8.46 8.18 1um7A2 SER 55 HA 0.01 0.00 0.33 -0.75 4.49 4.07 1um7A2 SER 55 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1um7A2 SER 55 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 1um7A2 GLY 56 H -0.03 0.23 -1.02 -0.55 8.43 7.08 1um7A2 GLY 56 HA2 -0.03 0.08 0.27 -0.51 4.01 3.82 1um7A2 GLY 56 HA3 -0.02 0.02 0.43 -0.51 4.01 3.94 1um7A2 GLU 57 H -0.05 -0.06 -0.49 -0.55 8.60 7.46 1um7A2 GLU 57 HA -0.05 0.19 0.77 -0.75 4.29 4.45 1um7A2 GLU 57 HB2 -0.06 -0.15 0.08 -0.04 2.09 1.92 1um7A2 GLU 57 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.80 1um7A2 GLU 57 HG2 -0.03 0.14 -0.24 -0.04 2.34 2.17 1um7A2 GLU 57 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1um7A2 LEU 58 H -0.11 -0.00 0.08 -0.55 8.37 7.80 1um7A2 LEU 58 HA -0.23 -0.02 0.35 -0.75 4.35 3.69 1um7A2 LEU 58 HB2 -0.16 -0.05 0.13 -0.04 1.64 1.52 1um7A2 LEU 58 HB3 -0.20 0.01 -0.06 -0.04 1.64 1.36 1um7A2 LEU 58 HG -0.35 0.02 0.01 -0.04 1.64 1.28 1um7A2 LEU 58 HD13 -1.00 -0.01 -0.07 -0.04 0.93 -0.19 1um7A2 LEU 58 HD23 -0.42 0.01 -0.01 -0.04 0.89 0.43 1um7A2 ARG 59 H -0.33 0.09 0.16 -0.55 8.46 7.82 1um7A2 ARG 59 HA -0.22 0.25 0.72 -0.75 4.34 4.33 1um7A2 ARG 59 HB2 -0.77 -0.12 -0.12 -0.04 1.90 0.85 1um7A2 ARG 59 HB3 -0.34 -0.01 -0.01 -0.04 1.80 1.40 1um7A2 ARG 59 HG2 -0.20 0.31 -0.52 -0.04 1.67 1.22 1um7A2 ARG 59 HG3 -0.36 0.12 -0.22 -0.04 1.67 1.16 1um7A2 ARG 59 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1um7A2 ARG 59 HD3 -0.08 -0.08 -0.04 -0.04 3.22 2.98 1um7A2 ARG 60 H -0.19 0.24 0.02 -0.55 8.46 7.98 1um7A2 ARG 60 HA -0.25 0.03 0.41 -0.75 4.34 3.77 1um7A2 ARG 60 HB2 -0.13 -0.10 -0.05 -0.04 1.90 1.58 1um7A2 ARG 60 HB3 -0.07 0.05 0.13 -0.04 1.80 1.87 1um7A2 ARG 60 HG2 -0.21 0.08 -0.42 -0.04 1.67 1.08 1um7A2 ARG 60 HG3 -0.05 -0.05 -0.50 -0.04 1.67 1.04 1um7A2 ARG 60 HD2 0.25 0.01 0.01 -0.04 3.22 3.44 1um7A2 ARG 60 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.25 1um7A2 GLY 61 H -0.41 0.15 0.17 -0.55 8.43 7.79 1um7A2 GLY 61 HA2 -0.97 0.08 0.33 -0.51 4.01 2.94 1um7A2 GLY 61 HA3 -0.17 0.14 0.64 -0.51 4.01 4.10 1um7A2 ASP 62 H -0.29 0.22 -0.10 -0.55 8.40 7.68 1um7A2 ASP 62 HA -0.07 -0.04 0.25 -0.75 4.63 4.02 1um7A2 ASP 62 HB2 -0.30 0.12 0.08 -0.04 2.71 2.57 1um7A2 ASP 62 HB3 -0.23 -0.04 -0.19 -0.04 2.70 2.19 1um7A2 ARG 63 H -0.15 0.26 0.24 -0.55 8.46 8.25 1um7A2 ARG 63 HA -0.70 0.17 1.31 -0.75 4.34 4.36 1um7A2 ARG 63 HB2 -0.40 0.02 0.13 -0.04 1.90 1.61 1um7A2 ARG 63 HB3 -0.26 -0.08 0.30 -0.04 1.80 1.72 1um7A2 ARG 63 HG2 -0.65 0.14 -0.20 -0.04 1.67 0.92 1um7A2 ARG 63 HG3 -2.58 0.03 0.01 -0.04 1.67 -0.91 1um7A2 ARG 63 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1um7A2 ARG 63 HD3 -0.15 -0.07 0.05 -0.04 3.22 3.01 1um7A2 ILE 64 H -0.32 0.07 -0.06 -0.55 8.25 7.39 1um7A2 ILE 64 HA -0.19 -0.05 0.34 -0.75 4.18 3.53 1um7A2 ILE 64 HB -0.12 -0.03 -0.16 -0.04 1.89 1.53 1um7A2 ILE 64 HG12 -0.19 -0.07 -0.26 -0.04 1.49 0.93 1um7A2 ILE 64 HG13 -0.08 0.03 -0.19 -0.04 1.21 0.93 1um7A2 ILE 64 HG23 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1um7A2 ILE 64 HD13 -0.30 -0.01 -0.20 -0.04 0.88 0.32 1um7A2 LEU 65 H -0.12 0.49 0.44 -0.55 8.37 8.64 1um7A2 LEU 65 HA -0.10 0.18 0.97 -0.75 4.35 4.65 1um7A2 LEU 65 HB2 -0.08 0.18 0.24 -0.04 1.64 1.94 1um7A2 LEU 65 HB3 -0.06 -0.11 0.05 -0.04 1.64 1.49 1um7A2 LEU 65 HG -0.14 0.20 -0.09 -0.04 1.64 1.57 1um7A2 LEU 65 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1um7A2 LEU 65 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.83 1um7A2 SER 66 H -0.06 0.32 0.38 -0.55 8.46 8.56 1um7A2 SER 66 HA -0.02 0.28 0.87 -0.75 4.49 4.86 1um7A2 SER 66 HB2 -0.02 -0.15 -0.06 -0.04 3.95 3.68 1um7A2 SER 66 HB3 -0.02 -0.02 -0.16 -0.04 3.93 3.69 1um7A2 VAL 67 H -0.01 0.43 0.26 -0.55 8.24 8.38 1um7A2 VAL 67 HA -0.00 0.20 1.10 -0.75 4.13 4.67 1um7A2 VAL 67 HB 0.02 0.01 0.02 -0.04 2.12 2.12 1um7A2 VAL 67 HG13 0.03 0.00 -0.30 -0.04 0.97 0.65 1um7A2 VAL 67 HG23 0.04 0.02 -0.15 -0.04 0.95 0.83 1um7A2 ASN 68 H -0.00 0.73 0.26 -0.55 8.53 8.97 1um7A2 ASN 68 HA -0.01 -0.14 0.45 -0.75 4.76 4.32 1um7A2 ASN 68 HB2 0.01 -0.00 -0.17 -0.04 2.88 2.67 1um7A2 ASN 68 HB3 0.00 0.15 0.14 -0.04 2.79 3.04 1um7A2 ASN 68 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 1um7A2 ASN 68 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 1um7A2 GLY 69 H -0.01 0.03 -0.49 -0.55 8.43 7.40 1um7A2 GLY 69 HA2 -0.01 -0.04 0.15 -0.51 4.01 3.59 1um7A2 GLY 69 HA3 -0.01 0.13 0.48 -0.51 4.01 4.11 1um7A2 VAL 70 H -0.01 -0.05 -0.15 -0.55 8.24 7.48 1um7A2 VAL 70 HA -0.00 0.19 0.96 -0.75 4.13 4.53 1um7A2 VAL 70 HB 0.00 -0.07 0.17 -0.04 2.12 2.19 1um7A2 VAL 70 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1um7A2 VAL 70 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1um7A2 ASN 71 H -0.00 0.20 0.12 -0.55 8.53 8.30 1um7A2 ASN 71 HA -0.01 0.04 0.47 -0.75 4.76 4.51 1um7A2 ASN 71 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1um7A2 ASN 71 HB3 0.00 0.01 0.09 -0.04 2.79 2.86 1um7A2 ASN 71 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1um7A2 ASN 71 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1um7A2 LEU 72 H -0.01 0.41 0.42 -0.55 8.37 8.64 1um7A2 LEU 72 HA 0.01 0.10 0.67 -0.75 4.35 4.37 1um7A2 LEU 72 HB2 -0.01 0.10 -0.14 -0.04 1.64 1.55 1um7A2 LEU 72 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 1um7A2 LEU 72 HG 0.01 -0.00 -0.90 -0.04 1.64 0.70 1um7A2 LEU 72 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1um7A2 LEU 72 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 1um7A2 ARG 73 H -0.01 0.01 0.15 -0.55 8.46 8.06 1um7A2 ARG 73 HA -0.02 0.13 0.48 -0.75 4.34 4.17 1um7A2 ARG 73 HB2 -0.00 -0.08 0.13 -0.04 1.90 1.90 1um7A2 ARG 73 HB3 0.01 0.08 -0.06 -0.04 1.80 1.79 1um7A2 ARG 73 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 1um7A2 ARG 73 HG3 -0.03 0.01 0.15 -0.04 1.67 1.77 1um7A2 ARG 73 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1um7A2 ARG 73 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1um7A2 ASN 74 H 0.02 0.02 -0.49 -0.55 8.53 7.53 1um7A2 ASN 74 HA 0.04 0.20 0.78 -0.75 4.76 5.03 1um7A2 ASN 74 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 1um7A2 ASN 74 HB3 0.03 -0.05 0.15 -0.04 2.79 2.88 1um7A2 ASN 74 HD21 0.03 -0.11 0.03 -0.04 7.03 6.93 1um7A2 ASN 74 HD22 0.03 0.05 0.04 -0.04 7.74 7.81 1um7A2 ALA 75 H 0.03 0.58 -0.23 -0.55 8.40 8.23 1um7A2 ALA 75 HA 0.03 0.16 0.83 -0.75 4.34 4.62 1um7A2 ALA 75 HB3 0.03 0.05 -0.01 -0.04 1.41 1.44 1um7A2 THR 76 H 0.05 0.10 0.11 -0.55 8.28 7.99 1um7A2 THR 76 HA 0.08 0.07 0.55 -0.75 4.39 4.34 1um7A2 THR 76 HB 0.07 -0.03 0.16 -0.04 4.32 4.49 1um7A2 THR 76 HG23 0.05 0.05 0.02 -0.04 1.22 1.30 1um7A2 HIS 77 H 0.18 0.25 0.27 -0.55 8.41 8.57 1um7A2 HIS 77 HA 0.05 0.15 0.21 -0.75 4.63 4.28 1um7A2 HIS 77 HB2 0.06 0.29 0.29 -0.04 3.26 3.86 1um7A2 HIS 77 HB3 0.04 -0.11 0.15 -0.04 3.20 3.24 1um7A2 HIS 77 HD2 0.04 -0.07 -0.12 -0.04 6.97 6.77 1um7A2 HIS 77 HE1 0.03 0.02 0.04 -0.04 7.75 7.80 1um7A2 GLU 78 H 0.08 0.13 -0.07 -0.55 8.60 8.19 1um7A2 GLU 78 HA -0.06 0.12 0.37 -0.75 4.29 3.96 1um7A2 GLU 78 HB2 -0.02 0.09 0.09 -0.04 2.09 2.21 1um7A2 GLU 78 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 1um7A2 GLU 78 HG2 0.01 0.01 -0.38 -0.04 2.34 1.93 1um7A2 GLU 78 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.22 1um7A2 GLN 79 H 0.04 0.04 -0.25 -0.55 8.47 7.76 1um7A2 GLN 79 HA 0.02 0.05 0.31 -0.75 4.36 3.99 1um7A2 GLN 79 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 1um7A2 GLN 79 HB3 0.03 0.09 -0.01 -0.04 2.02 2.09 1um7A2 GLN 79 HG2 0.02 0.08 0.04 -0.04 2.40 2.50 1um7A2 GLN 79 HG3 0.03 -0.08 0.06 -0.04 2.39 2.35 1um7A2 GLN 79 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1um7A2 GLN 79 HE22 0.02 0.06 0.03 -0.04 7.69 7.77 1um7A2 ALA 80 H 0.08 0.53 -0.55 -0.55 8.40 7.92 1um7A2 ALA 80 HA 0.05 0.03 0.34 -0.75 4.34 4.00 1um7A2 ALA 80 HB3 0.11 0.04 -0.07 -0.04 1.41 1.46 1um7A2 ALA 81 H 0.03 0.46 -0.28 -0.55 8.40 8.07 1um7A2 ALA 81 HA 0.02 0.09 0.71 -0.75 4.34 4.41 1um7A2 ALA 81 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1um7A2 ALA 82 H 0.00 0.97 0.20 -0.55 8.40 9.03 1um7A2 ALA 82 HA -0.00 0.02 0.35 -0.75 4.34 3.96 1um7A2 ALA 82 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 1um7A2 ALA 83 H 0.02 0.21 -0.95 -0.55 8.40 7.13 1um7A2 ALA 83 HA 0.01 0.12 0.49 -0.75 4.34 4.20 1um7A2 ALA 83 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 1um7A2 LEU 84 H 0.01 0.64 -0.27 -0.55 8.37 8.21 1um7A2 LEU 84 HA 0.01 0.09 0.76 -0.75 4.35 4.46 1um7A2 LEU 84 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 1um7A2 LEU 84 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1um7A2 LEU 84 HG 0.06 0.09 -0.08 -0.04 1.64 1.67 1um7A2 LEU 84 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.93 1um7A2 LEU 84 HD23 0.09 -0.03 -0.03 -0.04 0.89 0.87 1um7A2 LYS 85 H -0.00 0.41 -0.00 -0.55 8.42 8.27 1um7A2 LYS 85 HA -0.02 0.10 0.45 -0.75 4.32 4.10 1um7A2 LYS 85 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1um7A2 LYS 85 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1um7A2 LYS 85 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1um7A2 LYS 85 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 1um7A2 LYS 85 HD2 -0.02 0.20 -0.11 -0.04 1.69 1.72 1um7A2 LYS 85 HD3 -0.03 -0.07 -0.14 -0.04 1.68 1.40 1um7A2 LYS 85 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 1um7A2 LYS 85 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1um7A2 ARG 86 H -0.00 0.06 -0.58 -0.55 8.46 7.39 1um7A2 ARG 86 HA -0.00 0.14 0.69 -0.75 4.34 4.41 1um7A2 ARG 86 HB2 0.00 -0.06 0.07 -0.04 1.90 1.88 1um7A2 ARG 86 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 1um7A2 ARG 86 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1um7A2 ARG 86 HG3 0.00 0.08 -0.39 -0.04 1.67 1.32 1um7A2 ARG 86 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1um7A2 ARG 86 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 1um7A2 ALA 87 H 0.00 -0.04 -0.59 -0.55 8.40 7.22 1um7A2 ALA 87 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1um7A2 ALA 87 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 1um7A2 GLY 88 H 0.01 0.13 -0.08 -0.55 8.43 7.93 1um7A2 GLY 88 HA2 0.00 0.16 0.30 -0.51 4.01 3.96 1um7A2 GLY 88 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 1um7A2 GLN 89 H 0.02 0.16 0.10 -0.55 8.47 8.20 1um7A2 GLN 89 HA 0.04 0.11 0.47 -0.75 4.36 4.23 1um7A2 GLN 89 HB2 0.04 -0.04 0.16 -0.04 2.15 2.28 1um7A2 GLN 89 HB3 0.08 0.02 -0.01 -0.04 2.02 2.08 1um7A2 GLN 89 HG2 0.02 0.02 0.02 -0.04 2.40 2.41 1um7A2 GLN 89 HG3 0.01 -0.00 0.04 -0.04 2.39 2.41 1um7A2 GLN 89 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1um7A2 GLN 89 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1um7A2 SER 90 H 0.06 0.09 -0.05 -0.55 8.46 8.01 1um7A2 SER 90 HA 0.01 0.25 0.82 -0.75 4.49 4.82 1um7A2 SER 90 HB2 0.03 -0.00 0.01 -0.04 3.95 3.95 1um7A2 SER 90 HB3 0.16 0.05 -0.02 -0.04 3.93 4.08 1um7A2 VAL 91 H -0.05 0.62 0.21 -0.55 8.24 8.47 1um7A2 VAL 91 HA -0.00 0.14 0.96 -0.75 4.13 4.48 1um7A2 VAL 91 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 1um7A2 VAL 91 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 1um7A2 VAL 91 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.74 1um7A2 THR 92 H -0.01 0.18 0.17 -0.55 8.28 8.07 1um7A2 THR 92 HA -0.04 0.25 0.82 -0.75 4.39 4.67 1um7A2 THR 92 HB -0.02 -0.12 0.15 -0.04 4.32 4.29 1um7A2 THR 92 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 1um7A2 ILE 93 H -0.04 0.97 0.46 -0.55 8.25 9.09 1um7A2 ILE 93 HA -0.04 0.17 1.08 -0.75 4.18 4.64 1um7A2 ILE 93 HB -0.10 0.03 0.22 -0.04 1.89 2.00 1um7A2 ILE 93 HG12 0.25 0.01 -0.05 -0.04 1.49 1.66 1um7A2 ILE 93 HG13 0.06 -0.04 -0.17 -0.04 1.21 1.02 1um7A2 ILE 93 HG23 -0.21 0.00 -0.12 -0.04 0.93 0.56 1um7A2 ILE 93 HD13 0.14 0.04 -0.03 -0.04 0.88 0.98 1um7A2 VAL 94 H -0.06 0.57 0.29 -0.55 8.24 8.50 1um7A2 VAL 94 HA -0.08 0.29 0.92 -0.75 4.13 4.51 1um7A2 VAL 94 HB -0.05 -0.12 0.23 -0.04 2.12 2.14 1um7A2 VAL 94 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.68 1um7A2 VAL 94 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.67 1um7A2 ALA 95 H -0.12 0.50 0.31 -0.55 8.40 8.54 1um7A2 ALA 95 HA -0.15 0.38 0.95 -0.75 4.34 4.76 1um7A2 ALA 95 HB3 -0.22 -0.02 -0.32 -0.04 1.41 0.81 1um7A2 GLN 96 H -0.13 0.38 0.24 -0.55 8.47 8.42 1um7A2 GLN 96 HA -0.03 0.21 1.02 -0.75 4.36 4.81 1um7A2 GLN 96 HB2 0.01 0.37 -0.41 -0.04 2.15 2.07 1um7A2 GLN 96 HB3 -0.04 -0.13 -0.22 -0.04 2.02 1.59 1um7A2 GLN 96 HG2 -0.08 0.00 0.16 -0.04 2.40 2.45 1um7A2 GLN 96 HG3 0.02 -0.02 -0.23 -0.04 2.39 2.12 1um7A2 GLN 96 HE21 -0.04 -0.08 -0.05 -0.04 6.97 6.77 1um7A2 GLN 96 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1um7A2 TYR 97 H 0.11 0.23 -0.01 -0.55 8.29 8.08 1um7A2 TYR 97 HA -0.04 -0.12 0.31 -0.75 4.56 3.95 1um7A2 TYR 97 HB2 -0.04 -0.03 0.10 -0.04 3.06 3.06 1um7A2 TYR 97 HB3 -0.01 0.27 0.20 -0.04 2.98 3.40 1um7A2 TYR 97 HD2 -0.02 -0.00 -0.14 -0.04 7.15 6.95 1um7A2 TYR 97 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.74 1um7A2 ARG 98 H 0.19 0.15 0.09 -0.55 8.46 8.33 1um7A2 ARG 98 HA 0.15 0.23 0.95 -0.75 4.34 4.91 1um7A2 ARG 98 HB2 0.15 0.14 0.06 -0.04 1.90 2.21 1um7A2 ARG 98 HB3 0.31 -0.16 0.21 -0.04 1.80 2.12 1um7A2 ARG 98 HG2 0.09 0.20 -0.05 -0.04 1.67 1.88 1um7A2 ARG 98 HG3 0.12 0.01 -0.00 -0.04 1.67 1.75 1um7A2 ARG 98 HD2 0.14 -0.10 0.03 -0.04 3.22 3.24 1um7A2 ARG 98 HD3 0.11 -0.10 0.08 -0.04 3.22 3.27 1um7A2 PRO 99 HA 0.25 0.14 0.56 -0.51 4.44 4.89 1um7A2 PRO 99 HB2 0.14 0.05 -0.03 -0.04 2.28 2.40 1um7A2 PRO 99 HB3 0.21 0.08 0.06 -0.04 2.02 2.34 1um7A2 PRO 99 HG2 0.04 0.05 0.03 -0.04 2.03 2.10 1um7A2 PRO 99 HG3 0.07 0.09 -0.01 -0.04 2.03 2.13 1um7A2 PRO 99 HD2 0.07 0.10 0.15 -0.04 3.68 3.96 1um7A2 PRO 99 HD3 0.22 0.18 -0.32 -0.04 3.65 3.69 1um7A2 GLU 100 H 0.11 0.17 -0.10 -0.55 8.60 8.22 1um7A2 GLU 100 HA 0.06 0.10 0.34 -0.75 4.29 4.04 1um7A2 GLU 100 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 1um7A2 GLU 100 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 1um7A2 GLU 100 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 1um7A2 GLU 100 HG3 0.03 0.03 0.06 -0.04 2.34 2.43 1um7A2 GLU 101 H 0.14 0.11 -0.29 -0.55 8.60 8.01 1um7A2 GLU 101 HA -0.01 0.10 0.44 -0.75 4.29 4.07 1um7A2 GLU 101 HB2 0.34 0.10 0.13 -0.04 2.09 2.62 1um7A2 GLU 101 HB3 -0.17 0.03 -0.04 -0.04 1.99 1.77 1um7A2 GLU 101 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.31 1um7A2 GLU 101 HG3 0.24 0.03 0.03 -0.04 2.34 2.60 1um7A2 TYR 102 H 0.18 0.43 0.02 -0.55 8.29 8.37 1um7A2 TYR 102 HA -0.13 -0.01 0.34 -0.75 4.56 4.00 1um7A2 TYR 102 HB2 0.14 0.29 0.26 -0.04 3.06 3.71 1um7A2 TYR 102 HB3 0.08 0.05 0.20 -0.04 2.98 3.26 1um7A2 TYR 102 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 1um7A2 TYR 102 HE2 -0.01 -0.06 -0.07 -0.04 6.85 6.68 1um7A2 SER 103 H 0.09 0.48 -0.69 -0.55 8.46 7.78 1um7A2 SER 103 HA -0.07 -0.05 0.34 -0.75 4.49 3.95 1um7A2 SER 103 HB2 0.04 0.15 0.14 -0.04 3.95 4.25 1um7A2 SER 103 HB3 -0.02 0.11 0.03 -0.04 3.93 4.02 1um7A2 ARG 104 H -0.11 1.05 -0.28 -0.55 8.46 8.57 1um7A2 ARG 104 HA -0.15 0.00 0.41 -0.75 4.34 3.84 1um7A2 ARG 104 HB2 -0.28 -0.10 0.08 -0.04 1.90 1.57 1um7A2 ARG 104 HB3 -0.17 0.03 0.16 -0.04 1.80 1.77 1um7A2 ARG 104 HG2 -0.27 -0.09 -0.02 -0.04 1.67 1.25 1um7A2 ARG 104 HG3 -0.84 -0.11 -0.19 -0.04 1.67 0.48 1um7A2 ARG 104 HD2 -0.18 -0.01 0.05 -0.04 3.22 3.03 1um7A2 ARG 104 HD3 -0.36 -0.14 -0.34 -0.04 3.22 2.33 1um7A2 PHE 105 H -0.12 0.72 -0.14 -0.55 8.34 8.25 1um7A2 PHE 105 HA -0.17 0.06 0.61 -0.75 4.62 4.36 1um7A2 PHE 105 HB2 -0.56 0.23 0.19 -0.04 3.15 2.96 1um7A2 PHE 105 HB3 -0.27 -0.02 -0.08 -0.04 3.06 2.64 1um7A2 PHE 105 HD2 -0.24 0.05 -0.03 -0.04 7.28 7.02 1um7A2 PHE 105 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.01 1um7A2 PHE 105 HZ -0.01 -0.09 -0.01 -0.04 7.32 7.17 1um7A2 GLU 106 H -0.35 0.35 0.01 -0.55 8.60 8.07 1um7A2 GLU 106 HA -0.16 -0.02 0.29 -0.75 4.29 3.64 1um7A2 GLU 106 HB2 -0.16 0.02 0.15 -0.04 2.09 2.06 1um7A2 GLU 106 HB3 -0.07 0.01 -0.05 -0.04 1.99 1.85 1um7A2 GLU 106 HG2 -0.36 -0.02 -0.02 -0.04 2.34 1.90 1um7A2 GLU 106 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1um7A2 SER 107 H -0.10 0.19 -0.48 -0.55 8.46 7.52 1um7A2 SER 107 HA -0.04 0.10 0.82 -0.75 4.49 4.61 1um7A2 SER 107 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.90 1um7A2 SER 107 HB3 -0.06 0.01 0.00 -0.04 3.93 3.84 1um7A2 SER 108 H -0.12 0.12 -0.02 -0.55 8.46 7.90 1um7A2 SER 108 HA -0.16 0.02 0.50 -0.75 4.49 4.11 1um7A2 SER 108 HB2 -0.06 0.13 -0.13 -0.04 3.95 3.85 1um7A2 SER 108 HB3 -0.04 0.24 0.17 -0.04 3.93 4.26 1um7A2 GLY 109 H -0.10 -0.02 0.14 -0.55 8.43 7.91 1um7A2 GLY 109 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.77 1um7A2 GLY 109 HA3 -0.05 -0.03 0.38 -0.51 4.01 3.79 1um7A2 PRO 110 HA -0.02 0.21 0.50 -0.51 4.44 4.61 1um7A2 PRO 110 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.16 1um7A2 PRO 110 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1um7A2 PRO 110 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.98 1um7A2 PRO 110 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1um7A2 PRO 110 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1um7A2 PRO 110 HD3 -0.03 0.10 0.20 -0.04 3.65 3.88 1um7A2 SER 111 H -0.01 0.19 -0.06 -0.55 8.46 8.03 1um7A2 SER 111 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 1um7A2 SER 111 HB2 -0.01 0.20 -0.28 -0.04 3.95 3.82 1um7A2 SER 111 HB3 -0.00 0.03 0.12 -0.04 3.93 4.03 1um7A2 SER 112 H -0.01 0.07 0.03 -0.55 8.46 8.01 1um7A2 SER 112 HA -0.00 -0.04 0.40 -0.75 4.49 4.09 1um7A2 SER 112 HB2 -0.00 -0.02 -0.36 -0.04 3.95 3.52 1um7A2 SER 112 HB3 -0.00 0.09 0.10 -0.04 3.93 4.07 1um7A2 GLY 113 H -0.00 0.06 0.05 -0.55 8.43 7.99 1um7A2 GLY 113 HA2 -0.00 0.03 0.20 -0.51 4.01 3.72 1um7A2 GLY 113 HA3 -0.00 0.17 0.27 -0.51 4.01 3.94