============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 31 0.900 -16.131 13.922 5.205 -99.200 -91.000 HIS 36 0.900 -19.028 -1.531 7.765 -99.200 -91.000 PHE 43 1.000 -11.117 -14.578 -5.009 -99.200 -91.000 PHE 53 1.000 -2.383 2.179 -2.978 -99.200 -91.000 HIS 81 0.900 3.267 -6.064 -0.200 -99.200 -91.000 PHE 88 1.000 -0.986 5.252 -8.547 -99.200 -91.000 HIS 98 0.900 -3.092 5.447 10.403 -99.200 -91.000 HIS 114 0.900 14.534 -6.140 0.827 -99.200 -91.000 HIS 121 0.900 7.513 3.219 -9.941 -99.200 -91.000 PHE 127 1.000 6.183 6.611 3.011 -99.200 -91.000 HIS 135 0.900 19.436 -5.582 9.782 -99.200 -91.000 HIS 136 0.900 14.126 -9.553 6.768 -99.200 -91.000 HIS 163 0.900 14.921 8.151 5.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap7A8 GLY 1 HA2 -0.00 0.02 0.18 -0.51 4.01 3.70 1ap7A8 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1ap7A8 SER 2 H -0.00 0.21 0.03 -0.55 8.46 8.15 1ap7A8 SER 2 HA -0.00 0.02 0.39 -0.75 4.49 4.15 1ap7A8 SER 2 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 1ap7A8 SER 2 HB3 -0.00 -0.01 0.25 -0.04 3.93 4.13 1ap7A8 MET 3 H -0.00 0.75 0.40 -0.55 8.47 9.07 1ap7A8 MET 3 HA -0.00 -0.05 0.47 -0.75 4.52 4.19 1ap7A8 MET 3 HB2 -0.00 0.02 -0.61 -0.04 2.15 1.52 1ap7A8 MET 3 HB3 -0.00 -0.00 -0.14 -0.04 2.03 1.84 1ap7A8 MET 3 HG2 -0.00 -0.07 0.05 -0.04 2.63 2.56 1ap7A8 MET 3 HG3 -0.00 0.06 0.21 -0.04 2.56 2.79 1ap7A8 MET 3 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 1ap7A8 LEU 4 H -0.00 0.13 0.16 -0.55 8.37 8.11 1ap7A8 LEU 4 HA -0.00 -0.01 0.33 -0.75 4.35 3.92 1ap7A8 LEU 4 HB2 -0.00 0.01 -0.47 -0.04 1.64 1.13 1ap7A8 LEU 4 HB3 -0.00 0.07 0.33 -0.04 1.64 2.00 1ap7A8 LEU 4 HG -0.00 -0.04 0.07 -0.04 1.64 1.63 1ap7A8 LEU 4 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1ap7A8 LEU 4 HD23 -0.01 -0.00 0.10 -0.04 0.89 0.94 1ap7A8 LEU 5 H -0.00 0.07 -0.10 -0.55 8.37 7.79 1ap7A8 LEU 5 HA -0.01 0.17 0.85 -0.75 4.35 4.61 1ap7A8 LEU 5 HB2 -0.00 -0.06 -0.09 -0.04 1.64 1.45 1ap7A8 LEU 5 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 1ap7A8 LEU 5 HG -0.00 0.05 -0.52 -0.04 1.64 1.13 1ap7A8 LEU 5 HD13 -0.00 0.04 -0.04 -0.04 0.93 0.89 1ap7A8 LEU 5 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.78 1ap7A8 GLU 6 H -0.01 0.22 0.17 -0.55 8.60 8.43 1ap7A8 GLU 6 HA -0.01 0.20 0.93 -0.75 4.29 4.66 1ap7A8 GLU 6 HB2 -0.01 0.00 -0.09 -0.04 2.09 1.95 1ap7A8 GLU 6 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 1ap7A8 GLU 6 HG2 -0.01 -0.08 0.18 -0.04 2.34 2.39 1ap7A8 GLU 6 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1ap7A8 GLU 7 H -0.00 0.21 0.17 -0.55 8.60 8.43 1ap7A8 GLU 7 HA -0.00 0.22 0.90 -0.75 4.29 4.66 1ap7A8 GLU 7 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 1ap7A8 GLU 7 HB3 0.00 0.09 -0.08 -0.04 1.99 1.97 1ap7A8 GLU 7 HG2 0.01 0.06 -0.05 -0.04 2.34 2.31 1ap7A8 GLU 7 HG3 0.00 -0.05 0.00 -0.04 2.34 2.26 1ap7A8 VAL 8 H 0.01 0.21 0.14 -0.55 8.24 8.05 1ap7A8 VAL 8 HA 0.02 0.07 0.34 -0.75 4.13 3.79 1ap7A8 VAL 8 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1ap7A8 VAL 8 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.64 1ap7A8 VAL 8 HG23 0.02 -0.05 0.11 -0.04 0.95 0.98 1ap7A8 CYS 9 H -0.01 -0.01 -0.83 -0.55 8.50 7.11 1ap7A8 CYS 9 HA -0.01 0.05 0.38 -0.75 4.58 4.25 1ap7A8 CYS 9 HB2 -0.04 -0.01 -0.02 -0.04 2.97 2.86 1ap7A8 CYS 9 HB3 -0.05 0.03 -0.07 -0.04 2.97 2.84 1ap7A8 VAL 10 H -0.00 0.20 0.25 -0.55 8.24 8.13 1ap7A8 VAL 10 HA 0.01 0.02 0.32 -0.75 4.13 3.72 1ap7A8 VAL 10 HB 0.01 -0.10 0.19 -0.04 2.12 2.18 1ap7A8 VAL 10 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 1ap7A8 VAL 10 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1ap7A8 GLY 11 H 0.01 0.71 -0.76 -0.55 8.43 7.85 1ap7A8 GLY 11 HA2 0.03 -0.17 0.38 -0.51 4.01 3.74 1ap7A8 GLY 11 HA3 0.02 0.41 0.17 -0.51 4.01 4.11 1ap7A8 ASP 12 H 0.01 0.24 -0.25 -0.55 8.40 7.86 1ap7A8 ASP 12 HA 0.02 0.09 0.59 -0.75 4.63 4.57 1ap7A8 ASP 12 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 1ap7A8 ASP 12 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1ap7A8 ARG 13 H 0.01 0.29 -0.78 -0.55 8.46 7.43 1ap7A8 ARG 13 HA 0.01 0.28 0.87 -0.75 4.34 4.74 1ap7A8 ARG 13 HB2 0.01 -0.04 -0.07 -0.04 1.90 1.76 1ap7A8 ARG 13 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 1ap7A8 ARG 13 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 1ap7A8 ARG 13 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.49 1ap7A8 ARG 13 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 1ap7A8 ARG 13 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1ap7A8 LEU 14 H 0.01 0.35 0.10 -0.55 8.37 8.28 1ap7A8 LEU 14 HA 0.00 0.08 0.44 -0.75 4.35 4.11 1ap7A8 LEU 14 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 1ap7A8 LEU 14 HB3 0.01 0.14 0.06 -0.04 1.64 1.81 1ap7A8 LEU 14 HG -0.01 -0.07 -0.23 -0.04 1.64 1.29 1ap7A8 LEU 14 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1ap7A8 LEU 14 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 1ap7A8 SER 15 H 0.01 0.14 -0.28 -0.55 8.46 7.78 1ap7A8 SER 15 HA -0.01 0.05 0.38 -0.75 4.49 4.15 1ap7A8 SER 15 HB2 0.00 0.12 -0.02 -0.04 3.95 4.01 1ap7A8 SER 15 HB3 0.01 0.06 0.00 -0.04 3.93 3.96 1ap7A8 GLY 16 H 0.00 0.14 -0.57 -0.55 8.43 7.46 1ap7A8 GLY 16 HA2 0.01 0.13 0.32 -0.51 4.01 3.95 1ap7A8 GLY 16 HA3 0.01 0.13 0.13 -0.51 4.01 3.76 1ap7A8 ALA 17 H -0.00 0.25 -0.35 -0.55 8.40 7.75 1ap7A8 ALA 17 HA -0.01 0.11 0.39 -0.75 4.34 4.07 1ap7A8 ALA 17 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1ap7A8 ALA 18 H -0.02 0.60 0.01 -0.55 8.40 8.44 1ap7A8 ALA 18 HA -0.04 -0.11 0.35 -0.75 4.34 3.79 1ap7A8 ALA 18 HB3 -0.05 0.07 0.02 -0.04 1.41 1.41 1ap7A8 ALA 19 H -0.02 0.39 -0.46 -0.55 8.40 7.75 1ap7A8 ALA 19 HA -0.03 -0.19 0.36 -0.75 4.34 3.73 1ap7A8 ALA 19 HB3 0.00 0.08 -0.20 -0.04 1.41 1.25 1ap7A8 ARG 20 H -0.01 0.15 -0.65 -0.55 8.46 7.39 1ap7A8 ARG 20 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1ap7A8 ARG 20 HB2 -0.01 0.09 0.34 -0.04 1.90 2.29 1ap7A8 ARG 20 HB3 -0.01 -0.12 -0.09 -0.04 1.80 1.54 1ap7A8 ARG 20 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 1ap7A8 ARG 20 HG3 0.00 0.05 0.03 -0.04 1.67 1.72 1ap7A8 ARG 20 HD2 0.00 -0.08 -0.20 -0.04 3.22 2.90 1ap7A8 ARG 20 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.07 1ap7A8 GLY 21 H -0.03 0.31 -0.17 -0.55 8.43 7.99 1ap7A8 GLY 21 HA2 -0.06 -0.15 0.31 -0.51 4.01 3.60 1ap7A8 GLY 21 HA3 -0.04 0.25 0.79 -0.51 4.01 4.50 1ap7A8 ASP 22 H -0.03 0.18 0.01 -0.55 8.40 8.02 1ap7A8 ASP 22 HA -0.01 0.23 0.83 -0.75 4.63 4.92 1ap7A8 ASP 22 HB2 -0.01 -0.23 0.20 -0.04 2.71 2.63 1ap7A8 ASP 22 HB3 -0.01 0.17 -0.19 -0.04 2.70 2.63 1ap7A8 VAL 23 H -0.02 0.32 0.05 -0.55 8.24 8.04 1ap7A8 VAL 23 HA -0.01 0.02 0.33 -0.75 4.13 3.71 1ap7A8 VAL 23 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1ap7A8 VAL 23 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 1ap7A8 VAL 23 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 1ap7A8 GLN 24 H -0.01 0.03 -0.61 -0.55 8.47 7.33 1ap7A8 GLN 24 HA -0.01 0.15 0.47 -0.75 4.36 4.21 1ap7A8 GLN 24 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 1ap7A8 GLN 24 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 1ap7A8 GLN 24 HG2 -0.01 0.07 -0.01 -0.04 2.40 2.41 1ap7A8 GLN 24 HG3 -0.01 -0.12 -0.02 -0.04 2.39 2.20 1ap7A8 GLN 24 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1ap7A8 GLN 24 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 1ap7A8 GLU 25 H -0.01 0.15 -0.07 -0.55 8.60 8.13 1ap7A8 GLU 25 HA 0.00 0.12 0.41 -0.75 4.29 4.07 1ap7A8 GLU 25 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 1ap7A8 GLU 25 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 1ap7A8 GLU 25 HG2 -0.00 0.08 0.00 -0.04 2.34 2.38 1ap7A8 GLU 25 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1ap7A8 VAL 26 H -0.01 0.49 -0.16 -0.55 8.24 8.01 1ap7A8 VAL 26 HA -0.00 0.02 0.33 -0.75 4.13 3.73 1ap7A8 VAL 26 HB -0.00 0.03 0.03 -0.04 2.12 2.14 1ap7A8 VAL 26 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1ap7A8 VAL 26 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 1ap7A8 ARG 27 H 0.01 0.38 -0.27 -0.55 8.46 8.04 1ap7A8 ARG 27 HA 0.12 0.04 0.41 -0.75 4.34 4.16 1ap7A8 ARG 27 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 1ap7A8 ARG 27 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 1ap7A8 ARG 27 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 1ap7A8 ARG 27 HG3 0.01 0.21 0.13 -0.04 1.67 1.98 1ap7A8 ARG 27 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1ap7A8 ARG 27 HD3 -0.09 0.03 -0.00 -0.04 3.22 3.11 1ap7A8 ARG 28 H 0.01 0.48 -0.06 -0.55 8.46 8.34 1ap7A8 ARG 28 HA 0.03 0.08 0.27 -0.75 4.34 3.96 1ap7A8 ARG 28 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 1ap7A8 ARG 28 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1ap7A8 ARG 28 HG2 -0.00 -0.02 0.09 -0.04 1.67 1.69 1ap7A8 ARG 28 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 1ap7A8 ARG 28 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1ap7A8 ARG 28 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1ap7A8 LEU 29 H 0.02 0.40 -0.69 -0.55 8.37 7.55 1ap7A8 LEU 29 HA 0.02 0.02 0.53 -0.75 4.35 4.16 1ap7A8 LEU 29 HB2 0.01 0.11 0.26 -0.04 1.64 1.99 1ap7A8 LEU 29 HB3 0.01 -0.08 0.01 -0.04 1.64 1.53 1ap7A8 LEU 29 HG 0.01 0.05 0.00 -0.04 1.64 1.66 1ap7A8 LEU 29 HD13 0.00 -0.07 -0.15 -0.04 0.93 0.67 1ap7A8 LEU 29 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1ap7A8 LEU 30 H 0.02 0.61 0.19 -0.55 8.37 8.65 1ap7A8 LEU 30 HA -0.00 0.02 0.52 -0.75 4.35 4.13 1ap7A8 LEU 30 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 1ap7A8 LEU 30 HB3 -0.05 0.12 -0.04 -0.04 1.64 1.63 1ap7A8 LEU 30 HG -0.01 -0.10 -0.00 -0.04 1.64 1.48 1ap7A8 LEU 30 HD13 -0.04 0.03 -0.32 -0.04 0.93 0.57 1ap7A8 LEU 30 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.64 1ap7A8 HIS 31 H 0.10 0.30 0.14 -0.55 8.41 8.41 1ap7A8 HIS 31 HA -0.00 0.08 0.45 -0.75 4.63 4.40 1ap7A8 HIS 31 HB2 -0.01 -0.16 0.23 -0.04 3.26 3.28 1ap7A8 HIS 31 HB3 -0.01 -0.06 -0.14 -0.04 3.20 2.96 1ap7A8 HIS 31 HD2 -0.01 -0.08 -0.01 -0.04 6.97 6.83 1ap7A8 HIS 31 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1ap7A8 ARG 32 H 0.06 -0.01 -1.02 -0.55 8.46 6.94 1ap7A8 ARG 32 HA 0.05 0.15 0.79 -0.75 4.34 4.58 1ap7A8 ARG 32 HB2 0.04 -0.20 0.03 -0.04 1.90 1.73 1ap7A8 ARG 32 HB3 0.03 0.03 0.22 -0.04 1.80 2.04 1ap7A8 ARG 32 HG2 0.04 0.10 0.06 -0.04 1.67 1.83 1ap7A8 ARG 32 HG3 0.02 -0.10 -0.04 -0.04 1.67 1.51 1ap7A8 ARG 32 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 1ap7A8 ARG 32 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1ap7A8 GLU 33 H 0.03 1.10 0.49 -0.55 8.60 9.68 1ap7A8 GLU 33 HA 0.01 -0.06 0.37 -0.75 4.29 3.86 1ap7A8 GLU 33 HB2 0.01 -0.01 0.25 -0.04 2.09 2.30 1ap7A8 GLU 33 HB3 0.02 -0.03 0.18 -0.04 1.99 2.11 1ap7A8 GLU 33 HG2 0.01 0.04 0.10 -0.04 2.34 2.45 1ap7A8 GLU 33 HG3 0.01 -0.07 0.03 -0.04 2.34 2.26 1ap7A8 LEU 34 H 0.02 0.24 -0.64 -0.55 8.37 7.44 1ap7A8 LEU 34 HA 0.01 0.12 0.31 -0.75 4.35 4.04 1ap7A8 LEU 34 HB2 0.01 0.13 -0.39 -0.04 1.64 1.36 1ap7A8 LEU 34 HB3 0.02 -0.12 0.31 -0.04 1.64 1.81 1ap7A8 LEU 34 HG 0.01 0.10 -0.03 -0.04 1.64 1.68 1ap7A8 LEU 34 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 1ap7A8 LEU 34 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1ap7A8 VAL 35 H 0.02 0.10 -0.24 -0.55 8.24 7.57 1ap7A8 VAL 35 HA 0.04 0.12 0.46 -0.75 4.13 3.99 1ap7A8 VAL 35 HB 0.02 -0.07 -0.14 -0.04 2.12 1.89 1ap7A8 VAL 35 HG13 0.03 -0.01 0.05 -0.04 0.97 1.01 1ap7A8 VAL 35 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1ap7A8 HIS 36 H 0.13 0.08 0.12 -0.55 8.41 8.20 1ap7A8 HIS 36 HA -0.01 0.29 0.53 -0.75 4.63 4.68 1ap7A8 HIS 36 HB2 -0.01 0.04 0.10 -0.04 3.26 3.36 1ap7A8 HIS 36 HB3 -0.01 -0.18 -0.06 -0.04 3.20 2.90 1ap7A8 HIS 36 HD2 -0.01 0.10 -0.05 -0.04 6.97 6.97 1ap7A8 HIS 36 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1ap7A8 PRO 37 HA -0.05 0.03 0.39 -0.51 4.44 4.30 1ap7A8 PRO 37 HB2 -0.09 -0.06 -0.03 -0.04 2.28 2.06 1ap7A8 PRO 37 HB3 -0.08 0.08 0.08 -0.04 2.02 2.06 1ap7A8 PRO 37 HG2 -0.23 0.07 -0.32 -0.04 2.03 1.51 1ap7A8 PRO 37 HG3 -0.16 0.18 -0.45 -0.04 2.03 1.56 1ap7A8 PRO 37 HD2 -0.72 0.08 0.13 -0.04 3.68 3.14 1ap7A8 PRO 37 HD3 -0.18 0.34 0.17 -0.04 3.65 3.93 1ap7A8 ASP 38 H -0.07 0.13 -0.50 -0.55 8.40 7.41 1ap7A8 ASP 38 HA -0.01 0.11 0.75 -0.75 4.63 4.72 1ap7A8 ASP 38 HB2 -0.05 0.07 -0.04 -0.04 2.71 2.65 1ap7A8 ASP 38 HB3 0.13 0.02 -0.04 -0.04 2.70 2.77 1ap7A8 ALA 39 H 0.04 0.21 -0.44 -0.55 8.40 7.66 1ap7A8 ALA 39 HA 0.05 0.04 0.32 -0.75 4.34 4.00 1ap7A8 ALA 39 HB3 0.03 0.04 0.16 -0.04 1.41 1.61 1ap7A8 LEU 40 H 0.03 0.10 0.20 -0.55 8.37 8.15 1ap7A8 LEU 40 HA 0.02 0.39 1.00 -0.75 4.35 5.01 1ap7A8 LEU 40 HB2 0.03 -0.06 0.00 -0.04 1.64 1.57 1ap7A8 LEU 40 HB3 0.03 -0.24 -0.04 -0.04 1.64 1.35 1ap7A8 LEU 40 HG 0.02 0.17 -0.48 -0.04 1.64 1.31 1ap7A8 LEU 40 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1ap7A8 LEU 40 HD23 0.00 -0.03 -0.45 -0.04 0.89 0.38 1ap7A8 ASN 41 H 0.03 0.21 0.01 -0.55 8.53 8.24 1ap7A8 ASN 41 HA 0.03 0.02 0.13 -0.75 4.76 4.19 1ap7A8 ASN 41 HB2 0.06 -0.19 0.11 -0.04 2.88 2.83 1ap7A8 ASN 41 HB3 0.04 0.09 -0.00 -0.04 2.79 2.87 1ap7A8 ASN 41 HD21 0.05 0.01 -0.03 -0.04 7.03 7.01 1ap7A8 ASN 41 HD22 0.03 0.06 -0.10 -0.04 7.74 7.68 1ap7A8 ARG 42 H 0.08 -0.16 -0.11 -0.55 8.46 7.72 1ap7A8 ARG 42 HA 0.05 0.14 0.33 -0.75 4.34 4.11 1ap7A8 ARG 42 HB2 0.04 -0.05 -0.45 -0.04 1.90 1.40 1ap7A8 ARG 42 HB3 0.04 0.03 -0.08 -0.04 1.80 1.74 1ap7A8 ARG 42 HG2 0.02 0.11 0.25 -0.04 1.67 2.01 1ap7A8 ARG 42 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1ap7A8 ARG 42 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1ap7A8 ARG 42 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.13 1ap7A8 PHE 43 H 0.19 0.10 0.10 -0.55 8.34 8.17 1ap7A8 PHE 43 HA 0.00 0.15 0.37 -0.75 4.62 4.39 1ap7A8 PHE 43 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 1ap7A8 PHE 43 HB3 0.01 -0.08 0.00 -0.04 3.06 2.95 1ap7A8 PHE 43 HD2 0.00 0.02 0.10 -0.04 7.28 7.37 1ap7A8 PHE 43 HE2 0.00 0.02 0.02 -0.04 7.38 7.38 1ap7A8 PHE 43 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1ap7A8 GLY 44 H 0.11 -0.31 -0.28 -0.55 8.43 7.41 1ap7A8 GLY 44 HA2 0.02 0.05 0.15 -0.51 4.01 3.72 1ap7A8 GLY 44 HA3 -0.02 0.30 0.91 -0.51 4.01 4.69 1ap7A8 LYS 45 H 0.03 -0.26 0.09 -0.55 8.42 7.73 1ap7A8 LYS 45 HA -0.05 0.25 0.77 -0.75 4.32 4.54 1ap7A8 LYS 45 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.78 1ap7A8 LYS 45 HB3 -0.01 0.06 0.04 -0.04 1.79 1.83 1ap7A8 LYS 45 HG2 -0.09 0.12 -0.13 -0.04 1.46 1.32 1ap7A8 LYS 45 HG3 0.02 -0.25 -0.04 -0.04 1.46 1.15 1ap7A8 LYS 45 HD2 0.16 -0.01 -0.03 -0.04 1.69 1.77 1ap7A8 LYS 45 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1ap7A8 LYS 45 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 1ap7A8 LYS 45 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1ap7A8 THR 46 H -0.02 0.12 0.15 -0.55 8.28 7.98 1ap7A8 THR 46 HA -0.01 0.38 0.65 -0.75 4.39 4.67 1ap7A8 THR 46 HB -0.02 -0.08 0.08 -0.04 4.32 4.25 1ap7A8 THR 46 HG23 -0.02 0.07 -0.03 -0.04 1.22 1.19 1ap7A8 ALA 47 H -0.01 0.38 0.11 -0.55 8.40 8.34 1ap7A8 ALA 47 HA -0.01 0.03 0.36 -0.75 4.34 3.96 1ap7A8 ALA 47 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 1ap7A8 LEU 48 H -0.04 0.10 -0.40 -0.55 8.37 7.49 1ap7A8 LEU 48 HA -0.12 0.06 0.40 -0.75 4.35 3.94 1ap7A8 LEU 48 HB2 -0.05 0.00 -0.04 -0.04 1.64 1.51 1ap7A8 LEU 48 HB3 -0.06 0.07 -0.14 -0.04 1.64 1.47 1ap7A8 LEU 48 HG -0.08 -0.02 -0.11 -0.04 1.64 1.39 1ap7A8 LEU 48 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.63 1ap7A8 LEU 48 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.67 1ap7A8 GLN 49 H -0.02 0.06 -0.21 -0.55 8.47 7.75 1ap7A8 GLN 49 HA 0.06 0.06 0.38 -0.75 4.36 4.10 1ap7A8 GLN 49 HB2 -0.00 -0.13 0.15 -0.04 2.15 2.13 1ap7A8 GLN 49 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 1ap7A8 GLN 49 HG2 0.02 0.03 -0.05 -0.04 2.40 2.37 1ap7A8 GLN 49 HG3 -0.01 -0.03 -0.13 -0.04 2.39 2.19 1ap7A8 GLN 49 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 1ap7A8 VAL 50 H 0.01 0.33 -0.14 -0.55 8.24 7.88 1ap7A8 VAL 50 HA 0.05 0.06 0.34 -0.75 4.13 3.82 1ap7A8 VAL 50 HB 0.02 0.02 -0.05 -0.04 2.12 2.08 1ap7A8 VAL 50 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 1ap7A8 VAL 50 HG23 -0.00 0.09 -0.07 -0.04 0.95 0.93 1ap7A8 MET 51 H -0.04 0.03 -0.83 -0.55 8.47 7.09 1ap7A8 MET 51 HA -0.07 -0.10 0.07 -0.75 4.52 3.67 1ap7A8 MET 51 HB2 -0.19 0.09 0.17 -0.04 2.15 2.17 1ap7A8 MET 51 HB3 -0.46 0.04 -0.04 -0.04 2.03 1.54 1ap7A8 MET 51 HG2 -0.28 -0.32 0.00 -0.04 2.63 1.99 1ap7A8 MET 51 HG3 -0.16 -0.00 -0.13 -0.04 2.56 2.22 1ap7A8 MET 51 HE3 -0.99 0.05 -0.05 -0.04 2.10 1.06 1ap7A8 MET 52 H -0.08 0.10 0.12 -0.55 8.47 8.07 1ap7A8 MET 52 HA 0.17 0.31 0.87 -0.75 4.52 5.12 1ap7A8 MET 52 HB2 -0.04 0.01 0.15 -0.04 2.15 2.22 1ap7A8 MET 52 HB3 -0.01 0.41 0.08 -0.04 2.03 2.47 1ap7A8 MET 52 HG2 -0.08 0.13 -0.29 -0.04 2.63 2.35 1ap7A8 MET 52 HG3 -0.16 -0.45 -0.16 -0.04 2.56 1.75 1ap7A8 MET 52 HE3 -0.08 -0.02 0.09 -0.04 2.10 2.05 1ap7A8 PHE 53 H -0.21 0.14 -0.23 -0.55 8.34 7.48 1ap7A8 PHE 53 HA -0.11 -0.06 0.15 -0.75 4.62 3.85 1ap7A8 PHE 53 HB2 -0.16 0.16 -0.12 -0.04 3.15 2.99 1ap7A8 PHE 53 HB3 0.02 -0.16 0.10 -0.04 3.06 2.98 1ap7A8 PHE 53 HD2 0.03 -0.09 -0.36 -0.04 7.28 6.82 1ap7A8 PHE 53 HE2 0.06 0.12 -0.17 -0.04 7.38 7.35 1ap7A8 PHE 53 HZ 0.06 -0.19 -0.17 -0.04 7.32 6.98 1ap7A8 GLY 54 H -0.19 -0.07 -0.73 -0.55 8.43 6.89 1ap7A8 GLY 54 HA2 -0.34 0.20 0.50 -0.51 4.01 3.87 1ap7A8 GLY 54 HA3 -0.17 -0.01 0.30 -0.51 4.01 3.62 1ap7A8 SER 55 H -0.08 0.06 0.03 -0.55 8.46 7.93 1ap7A8 SER 55 HA -0.02 0.30 0.70 -0.75 4.49 4.71 1ap7A8 SER 55 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.91 1ap7A8 SER 55 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1ap7A8 PRO 56 HA 0.00 0.03 0.27 -0.51 4.44 4.23 1ap7A8 PRO 56 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 1ap7A8 PRO 56 HB3 0.01 0.13 -0.01 -0.04 2.02 2.10 1ap7A8 PRO 56 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 1ap7A8 PRO 56 HG3 0.02 -0.00 -0.03 -0.04 2.03 1.98 1ap7A8 PRO 56 HD2 -0.00 0.08 0.24 -0.04 3.68 3.95 1ap7A8 PRO 56 HD3 0.00 0.44 0.34 -0.04 3.65 4.39 1ap7A8 ALA 57 H -0.01 0.13 -0.36 -0.55 8.40 7.61 1ap7A8 ALA 57 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1ap7A8 ALA 57 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1ap7A8 VAL 58 H -0.03 0.62 -0.39 -0.55 8.24 7.90 1ap7A8 VAL 58 HA -0.03 0.02 0.40 -0.75 4.13 3.76 1ap7A8 VAL 58 HB -0.08 0.19 0.13 -0.04 2.12 2.33 1ap7A8 VAL 58 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.73 1ap7A8 VAL 58 HG23 -0.04 -0.09 0.02 -0.04 0.95 0.80 1ap7A8 ALA 59 H -0.07 0.26 -0.10 -0.55 8.40 7.95 1ap7A8 ALA 59 HA -0.11 0.04 0.37 -0.75 4.34 3.88 1ap7A8 ALA 59 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 1ap7A8 LEU 60 H -0.02 0.26 -0.42 -0.55 8.37 7.64 1ap7A8 LEU 60 HA 0.01 0.09 0.35 -0.75 4.35 4.04 1ap7A8 LEU 60 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 1ap7A8 LEU 60 HB3 0.00 0.04 0.12 -0.04 1.64 1.76 1ap7A8 LEU 60 HG 0.01 0.04 -0.30 -0.04 1.64 1.35 1ap7A8 LEU 60 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1ap7A8 LEU 60 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1ap7A8 GLU 61 H -0.01 0.41 -0.24 -0.55 8.60 8.22 1ap7A8 GLU 61 HA -0.03 0.10 0.35 -0.75 4.29 3.96 1ap7A8 GLU 61 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 1ap7A8 GLU 61 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 1ap7A8 GLU 61 HG2 0.06 -0.02 -0.09 -0.04 2.34 2.25 1ap7A8 GLU 61 HG3 0.05 0.01 -0.01 -0.04 2.34 2.34 1ap7A8 LEU 62 H -0.04 0.38 -0.11 -0.55 8.37 8.05 1ap7A8 LEU 62 HA -0.05 0.06 0.38 -0.75 4.35 3.98 1ap7A8 LEU 62 HB2 -0.07 0.06 0.11 -0.04 1.64 1.69 1ap7A8 LEU 62 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.45 1ap7A8 LEU 62 HG -0.05 0.00 -0.04 -0.04 1.64 1.51 1ap7A8 LEU 62 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 1ap7A8 LEU 62 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.53 1ap7A8 LEU 63 H -0.03 0.58 -0.16 -0.55 8.37 8.22 1ap7A8 LEU 63 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1ap7A8 LEU 63 HB2 0.03 0.28 0.16 -0.04 1.64 2.07 1ap7A8 LEU 63 HB3 0.12 0.04 0.01 -0.04 1.64 1.77 1ap7A8 LEU 63 HG 0.18 0.05 -0.02 -0.04 1.64 1.81 1ap7A8 LEU 63 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 1ap7A8 LEU 63 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 1ap7A8 LYS 64 H 0.01 0.60 -0.03 -0.55 8.42 8.44 1ap7A8 LYS 64 HA 0.02 0.03 0.37 -0.75 4.32 3.98 1ap7A8 LYS 64 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 1ap7A8 LYS 64 HB3 -0.04 0.02 0.02 -0.04 1.79 1.75 1ap7A8 LYS 64 HG2 -0.04 0.02 0.08 -0.04 1.46 1.48 1ap7A8 LYS 64 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1ap7A8 LYS 64 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1ap7A8 LYS 64 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1ap7A8 LYS 64 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1ap7A8 LYS 64 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1ap7A8 GLN 65 H -0.04 0.03 -1.09 -0.55 8.47 6.83 1ap7A8 GLN 65 HA -0.06 0.08 0.58 -0.75 4.36 4.20 1ap7A8 GLN 65 HB2 -0.06 0.10 0.28 -0.04 2.15 2.43 1ap7A8 GLN 65 HB3 -0.09 -0.14 -0.01 -0.04 2.02 1.74 1ap7A8 GLN 65 HG2 -0.06 0.01 -0.03 -0.04 2.40 2.28 1ap7A8 GLN 65 HG3 -0.05 -0.10 -0.03 -0.04 2.39 2.16 1ap7A8 GLN 65 HE21 -0.09 -0.05 -0.06 -0.04 6.97 6.73 1ap7A8 GLN 65 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.60 1ap7A8 GLY 66 H -0.05 0.28 0.04 -0.55 8.43 8.16 1ap7A8 GLY 66 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 1ap7A8 GLY 66 HA3 -0.08 0.15 0.93 -0.51 4.01 4.50 1ap7A8 ALA 67 H -0.06 0.27 0.27 -0.55 8.40 8.33 1ap7A8 ALA 67 HA -0.07 0.06 0.48 -0.75 4.34 4.05 1ap7A8 ALA 67 HB3 -0.06 0.06 -0.03 -0.04 1.41 1.34 1ap7A8 SER 68 H -0.05 0.11 0.06 -0.55 8.46 8.03 1ap7A8 SER 68 HA -0.06 0.30 0.90 -0.75 4.49 4.88 1ap7A8 SER 68 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.98 1ap7A8 SER 68 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.85 1ap7A8 PRO 69 HA -0.02 -0.03 0.36 -0.51 4.44 4.24 1ap7A8 PRO 69 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 1ap7A8 PRO 69 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 1ap7A8 PRO 69 HG2 -0.07 0.10 0.05 -0.04 2.03 2.06 1ap7A8 PRO 69 HG3 -0.09 0.09 -0.02 -0.04 2.03 1.96 1ap7A8 PRO 69 HD2 -0.08 0.17 0.25 -0.04 3.68 3.98 1ap7A8 PRO 69 HD3 -0.08 0.25 -0.06 -0.04 3.65 3.72 1ap7A8 ASN 70 H -0.03 0.07 -0.58 -0.55 8.53 7.44 1ap7A8 ASN 70 HA 0.01 0.21 0.49 -0.75 4.76 4.72 1ap7A8 ASN 70 HB2 -0.02 0.00 0.16 -0.04 2.88 2.98 1ap7A8 ASN 70 HB3 -0.01 0.01 0.05 -0.04 2.79 2.79 1ap7A8 ASN 70 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.83 1ap7A8 ASN 70 HD22 -0.05 0.12 -0.02 -0.04 7.74 7.76 1ap7A8 VAL 71 H 0.01 0.57 -0.24 -0.55 8.24 8.03 1ap7A8 VAL 71 HA -0.02 0.20 0.88 -0.75 4.13 4.45 1ap7A8 VAL 71 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1ap7A8 VAL 71 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.70 1ap7A8 VAL 71 HG23 -0.01 -0.04 -0.11 -0.04 0.95 0.75 1ap7A8 GLN 72 H -0.04 0.25 0.12 -0.55 8.47 8.26 1ap7A8 GLN 72 HA -0.05 0.23 0.59 -0.75 4.36 4.37 1ap7A8 GLN 72 HB2 -0.05 0.08 -0.11 -0.04 2.15 2.03 1ap7A8 GLN 72 HB3 -0.08 -0.18 -0.22 -0.04 2.02 1.50 1ap7A8 GLN 72 HG2 -0.09 -0.04 -0.43 -0.04 2.40 1.80 1ap7A8 GLN 72 HG3 -0.03 0.16 -0.70 -0.04 2.39 1.78 1ap7A8 GLN 72 HE21 0.01 0.02 -0.27 -0.04 6.97 6.68 1ap7A8 GLN 72 HE22 -0.00 0.03 -0.14 -0.04 7.69 7.53 1ap7A8 ASP 73 H -0.07 0.32 0.11 -0.55 8.40 8.21 1ap7A8 ASP 73 HA -0.11 0.22 0.82 -0.75 4.63 4.80 1ap7A8 ASP 73 HB2 -0.03 0.04 -0.02 -0.04 2.71 2.65 1ap7A8 ASP 73 HB3 -0.05 -0.02 -0.17 -0.04 2.70 2.42 1ap7A8 ALA 74 H -0.11 0.21 0.02 -0.55 8.40 7.97 1ap7A8 ALA 74 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1ap7A8 ALA 74 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.38 1ap7A8 SER 75 H -0.04 0.35 -0.03 -0.55 8.46 8.19 1ap7A8 SER 75 HA -0.02 0.25 0.86 -0.75 4.49 4.83 1ap7A8 SER 75 HB2 -0.03 -0.05 0.09 -0.04 3.95 3.93 1ap7A8 SER 75 HB3 -0.03 0.09 0.03 -0.04 3.93 3.97 1ap7A8 GLY 76 H -0.08 0.11 0.05 -0.55 8.43 7.97 1ap7A8 GLY 76 HA2 -0.08 0.13 0.41 -0.51 4.01 3.95 1ap7A8 GLY 76 HA3 -0.07 0.04 0.38 -0.51 4.01 3.86 1ap7A8 THR 77 H -0.16 0.15 0.08 -0.55 8.28 7.81 1ap7A8 THR 77 HA -1.25 0.19 0.93 -0.75 4.39 3.51 1ap7A8 THR 77 HB -0.15 0.06 0.07 -0.04 4.32 4.27 1ap7A8 THR 77 HG23 -0.21 0.02 -0.01 -0.04 1.22 0.98 1ap7A8 SER 78 H -0.35 0.15 0.12 -0.55 8.46 7.82 1ap7A8 SER 78 HA 0.03 0.29 0.77 -0.75 4.49 4.82 1ap7A8 SER 78 HB2 0.22 -0.22 0.16 -0.04 3.95 4.07 1ap7A8 SER 78 HB3 0.09 0.25 0.41 -0.04 3.93 4.63 1ap7A8 PRO 79 HA 0.32 0.17 0.40 -0.51 4.44 4.82 1ap7A8 PRO 79 HB2 0.29 -0.04 0.03 -0.04 2.28 2.51 1ap7A8 PRO 79 HB3 0.29 0.18 0.03 -0.04 2.02 2.47 1ap7A8 PRO 79 HG2 0.05 0.02 0.07 -0.04 2.03 2.12 1ap7A8 PRO 79 HG3 0.08 -0.03 -0.06 -0.04 2.03 1.98 1ap7A8 PRO 79 HD2 0.11 0.32 0.37 -0.04 3.68 4.44 1ap7A8 PRO 79 HD3 0.07 0.20 0.31 -0.04 3.65 4.18 1ap7A8 VAL 80 H 0.21 0.27 -0.14 -0.55 8.24 8.03 1ap7A8 VAL 80 HA 0.15 0.01 0.29 -0.75 4.13 3.83 1ap7A8 VAL 80 HB -0.00 -0.01 -0.03 -0.04 2.12 2.04 1ap7A8 VAL 80 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 1ap7A8 VAL 80 HG23 -0.12 -0.01 -0.16 -0.04 0.95 0.62 1ap7A8 HIS 81 H 0.25 0.18 -0.48 -0.55 8.41 7.82 1ap7A8 HIS 81 HA -0.00 0.01 0.36 -0.75 4.63 4.25 1ap7A8 HIS 81 HB2 0.02 0.31 0.10 -0.04 3.26 3.65 1ap7A8 HIS 81 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 1ap7A8 HIS 81 HD2 0.01 -0.03 0.06 -0.04 6.97 6.98 1ap7A8 HIS 81 HE1 0.00 0.10 0.09 -0.04 7.75 7.90 1ap7A8 ASP 82 H 0.13 0.36 -0.05 -0.55 8.40 8.29 1ap7A8 ASP 82 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1ap7A8 ASP 82 HB2 -0.01 0.07 -0.04 -0.04 2.71 2.69 1ap7A8 ASP 82 HB3 0.07 0.06 0.11 -0.04 2.70 2.90 1ap7A8 ALA 83 H -0.26 0.61 -0.27 -0.55 8.40 7.93 1ap7A8 ALA 83 HA -0.49 -0.01 0.31 -0.75 4.34 3.40 1ap7A8 ALA 83 HB3 -0.93 0.05 -0.02 -0.04 1.41 0.48 1ap7A8 ALA 84 H -0.10 0.80 -0.13 -0.55 8.40 8.43 1ap7A8 ALA 84 HA -0.02 -0.10 0.35 -0.75 4.34 3.83 1ap7A8 ALA 84 HB3 -0.03 0.05 0.02 -0.04 1.41 1.41 1ap7A8 ARG 85 H -0.02 0.61 -0.11 -0.55 8.46 8.39 1ap7A8 ARG 85 HA 0.11 0.02 0.38 -0.75 4.34 4.09 1ap7A8 ARG 85 HB2 0.04 -0.05 0.00 -0.04 1.90 1.85 1ap7A8 ARG 85 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1ap7A8 ARG 85 HG2 0.04 -0.00 -0.09 -0.04 1.67 1.58 1ap7A8 ARG 85 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 1ap7A8 ARG 85 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 1ap7A8 ARG 85 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 1ap7A8 THR 86 H -0.11 0.68 -0.19 -0.55 8.28 8.11 1ap7A8 THR 86 HA -0.14 0.04 0.49 -0.75 4.39 4.03 1ap7A8 THR 86 HB -0.38 -0.03 -0.03 -0.04 4.32 3.83 1ap7A8 THR 86 HG23 -0.03 -0.07 -0.07 -0.04 1.22 1.00 1ap7A8 GLY 87 H -0.53 0.21 0.07 -0.55 8.43 7.64 1ap7A8 GLY 87 HA2 -0.51 -0.03 0.27 -0.51 4.01 3.24 1ap7A8 GLY 87 HA3 -0.80 0.19 0.80 -0.51 4.01 3.69 1ap7A8 PHE 88 H -0.17 0.35 0.08 -0.55 8.34 8.04 1ap7A8 PHE 88 HA -0.03 0.23 0.86 -0.75 4.62 4.94 1ap7A8 PHE 88 HB2 -0.12 -0.05 0.11 -0.04 3.15 3.05 1ap7A8 PHE 88 HB3 0.11 0.06 0.31 -0.04 3.06 3.50 1ap7A8 PHE 88 HD2 -0.10 -0.09 0.01 -0.04 7.28 7.06 1ap7A8 PHE 88 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.27 1ap7A8 PHE 88 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1ap7A8 LEU 89 H 0.02 0.27 -0.07 -0.55 8.37 8.04 1ap7A8 LEU 89 HA 0.09 0.06 0.27 -0.75 4.35 4.01 1ap7A8 LEU 89 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1ap7A8 LEU 89 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 1ap7A8 LEU 89 HG -0.13 0.04 -0.03 -0.04 1.64 1.48 1ap7A8 LEU 89 HD13 0.05 0.00 -0.03 -0.04 0.93 0.92 1ap7A8 LEU 89 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1ap7A8 ASP 90 H 0.11 0.05 -0.70 -0.55 8.40 7.31 1ap7A8 ASP 90 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1ap7A8 ASP 90 HB2 0.04 0.01 0.09 -0.04 2.71 2.82 1ap7A8 ASP 90 HB3 0.09 0.03 0.21 -0.04 2.70 2.99 1ap7A8 THR 91 H 0.13 0.35 0.07 -0.55 8.28 8.28 1ap7A8 THR 91 HA 0.05 0.04 0.51 -0.75 4.39 4.24 1ap7A8 THR 91 HB 0.15 0.03 -0.06 -0.04 4.32 4.40 1ap7A8 THR 91 HG23 -0.07 0.03 -0.17 -0.04 1.22 0.98 1ap7A8 LEU 92 H 0.28 0.67 -0.10 -0.55 8.37 8.67 1ap7A8 LEU 92 HA 0.56 -0.00 0.31 -0.75 4.35 4.46 1ap7A8 LEU 92 HB2 0.17 -0.02 -0.08 -0.04 1.64 1.67 1ap7A8 LEU 92 HB3 0.19 0.01 -0.20 -0.04 1.64 1.60 1ap7A8 LEU 92 HG 0.22 -0.06 -0.06 -0.04 1.64 1.70 1ap7A8 LEU 92 HD13 0.02 0.00 -0.36 -0.04 0.93 0.55 1ap7A8 LEU 92 HD23 0.41 0.00 -0.37 -0.04 0.89 0.89 1ap7A8 LYS 93 H 0.10 0.33 -0.64 -0.55 8.42 7.65 1ap7A8 LYS 93 HA 0.16 0.00 0.42 -0.75 4.32 4.15 1ap7A8 LYS 93 HB2 -0.10 0.37 0.28 -0.04 1.87 2.38 1ap7A8 LYS 93 HB3 -0.19 -0.03 -0.01 -0.04 1.79 1.52 1ap7A8 LYS 93 HG2 -1.40 -0.11 0.03 -0.04 1.46 -0.06 1ap7A8 LYS 93 HG3 -0.38 0.14 0.12 -0.04 1.46 1.30 1ap7A8 LYS 93 HD2 -0.35 -0.01 0.01 -0.04 1.69 1.30 1ap7A8 LYS 93 HD3 -0.51 -0.00 -0.01 -0.04 1.68 1.12 1ap7A8 LYS 93 HE2 -1.83 0.02 0.00 -0.04 2.99 1.14 1ap7A8 LYS 93 HE3 -1.02 -0.05 -0.01 -0.04 2.99 1.87 1ap7A8 VAL 94 H 0.05 0.31 -0.07 -0.55 8.24 7.98 1ap7A8 VAL 94 HA 0.05 0.08 0.31 -0.75 4.13 3.81 1ap7A8 VAL 94 HB 0.03 0.00 -0.08 -0.04 2.12 2.04 1ap7A8 VAL 94 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1ap7A8 VAL 94 HG23 0.03 -0.00 0.20 -0.04 0.95 1.14 1ap7A8 LEU 95 H 0.10 0.46 -0.26 -0.55 8.37 8.12 1ap7A8 LEU 95 HA 0.08 0.12 0.42 -0.75 4.35 4.21 1ap7A8 LEU 95 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.55 1ap7A8 LEU 95 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 1ap7A8 LEU 95 HG 0.20 0.06 0.12 -0.04 1.64 1.98 1ap7A8 LEU 95 HD13 0.31 -0.01 -0.10 -0.04 0.93 1.09 1ap7A8 LEU 95 HD23 -0.16 -0.09 -0.33 -0.04 0.89 0.28 1ap7A8 VAL 96 H 0.21 0.59 -0.05 -0.55 8.24 8.44 1ap7A8 VAL 96 HA 0.08 -0.16 0.47 -0.75 4.13 3.77 1ap7A8 VAL 96 HB 0.41 0.18 0.17 -0.04 2.12 2.83 1ap7A8 VAL 96 HG13 -0.19 -0.03 -0.15 -0.04 0.97 0.55 1ap7A8 VAL 96 HG23 0.16 -0.03 0.02 -0.04 0.95 1.06 1ap7A8 GLU 97 H 0.36 0.65 0.09 -0.55 8.60 9.15 1ap7A8 GLU 97 HA 0.32 -0.01 0.33 -0.75 4.29 4.18 1ap7A8 GLU 97 HB2 0.22 -0.06 0.05 -0.04 2.09 2.25 1ap7A8 GLU 97 HB3 0.28 -0.09 0.13 -0.04 1.99 2.27 1ap7A8 GLU 97 HG2 0.11 0.03 -0.40 -0.04 2.34 2.04 1ap7A8 GLU 97 HG3 0.05 -0.15 -0.16 -0.04 2.34 2.04 1ap7A8 HIS 98 H 0.21 0.16 -0.81 -0.55 8.41 7.42 1ap7A8 HIS 98 HA 0.03 0.03 0.47 -0.75 4.63 4.41 1ap7A8 HIS 98 HB2 0.03 0.07 0.11 -0.04 3.26 3.42 1ap7A8 HIS 98 HB3 0.03 0.11 0.07 -0.04 3.20 3.36 1ap7A8 HIS 98 HD2 -0.00 -0.08 -0.05 -0.04 6.97 6.79 1ap7A8 HIS 98 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.69 1ap7A8 GLY 99 H 0.08 0.22 -0.17 -0.55 8.43 8.02 1ap7A8 GLY 99 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1ap7A8 GLY 99 HA3 -0.02 0.21 0.96 -0.51 4.01 4.65 1ap7A8 ALA 100 H -0.00 0.25 0.21 -0.55 8.40 8.32 1ap7A8 ALA 100 HA -0.04 0.17 0.58 -0.75 4.34 4.30 1ap7A8 ALA 100 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 1ap7A8 ASP 101 H -0.03 0.12 -0.61 -0.55 8.40 7.33 1ap7A8 ASP 101 HA -0.03 0.05 0.29 -0.75 4.63 4.18 1ap7A8 ASP 101 HB2 -0.02 0.07 -0.07 -0.04 2.71 2.64 1ap7A8 ASP 101 HB3 -0.00 0.21 -0.15 -0.04 2.70 2.72 1ap7A8 VAL 102 H -0.06 0.24 -0.01 -0.55 8.24 7.86 1ap7A8 VAL 102 HA -0.11 0.13 0.58 -0.75 4.13 3.97 1ap7A8 VAL 102 HB -0.17 -0.08 0.06 -0.04 2.12 1.89 1ap7A8 VAL 102 HG13 -0.11 -0.00 -0.15 -0.04 0.97 0.67 1ap7A8 VAL 102 HG23 -0.16 -0.03 -0.27 -0.04 0.95 0.46 1ap7A8 ASN 103 H -0.05 0.07 -0.63 -0.55 8.53 7.37 1ap7A8 ASN 103 HA -0.08 0.11 0.80 -0.75 4.76 4.84 1ap7A8 ASN 103 HB2 -0.06 -0.00 0.03 -0.04 2.88 2.80 1ap7A8 ASN 103 HB3 -0.06 0.02 0.18 -0.04 2.79 2.88 1ap7A8 ASN 103 HD21 -0.09 -0.01 -0.25 -0.04 7.03 6.64 1ap7A8 ASN 103 HD22 -0.08 0.08 -0.63 -0.04 7.74 7.06 1ap7A8 ALA 104 H -0.01 0.22 -0.43 -0.55 8.40 7.63 1ap7A8 ALA 104 HA 0.02 0.11 0.85 -0.75 4.34 4.57 1ap7A8 ALA 104 HB3 0.07 0.07 -0.03 -0.04 1.41 1.47 1ap7A8 LEU 105 H 0.06 0.11 0.07 -0.55 8.37 8.06 1ap7A8 LEU 105 HA 0.27 0.31 0.74 -0.75 4.35 4.92 1ap7A8 LEU 105 HB2 0.07 -0.33 0.01 -0.04 1.64 1.35 1ap7A8 LEU 105 HB3 0.12 0.23 -0.38 -0.04 1.64 1.56 1ap7A8 LEU 105 HG 0.10 -0.13 -0.34 -0.04 1.64 1.23 1ap7A8 LEU 105 HD13 0.04 0.08 -0.41 -0.04 0.93 0.60 1ap7A8 LEU 105 HD23 0.04 0.05 -0.00 -0.04 0.89 0.93 1ap7A8 ASP 106 H 0.06 0.10 0.09 -0.55 8.40 8.10 1ap7A8 ASP 106 HA -0.06 0.32 0.85 -0.75 4.63 4.98 1ap7A8 ASP 106 HB2 -0.10 0.06 -0.18 -0.04 2.71 2.45 1ap7A8 ASP 106 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.76 1ap7A8 SER 107 H 0.02 0.17 -0.55 -0.55 8.46 7.56 1ap7A8 SER 107 HA 0.01 0.06 0.25 -0.75 4.49 4.06 1ap7A8 SER 107 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1ap7A8 SER 107 HB3 -0.01 0.06 -0.58 -0.04 3.93 3.37 1ap7A8 THR 108 H 0.03 -0.12 -0.34 -0.55 8.28 7.30 1ap7A8 THR 108 HA 0.02 0.36 0.84 -0.75 4.39 4.85 1ap7A8 THR 108 HB 0.02 0.16 -0.11 -0.04 4.32 4.35 1ap7A8 THR 108 HG23 0.04 -0.07 -0.07 -0.04 1.22 1.07 1ap7A8 GLY 109 H 0.05 0.04 -0.13 -0.55 8.43 7.85 1ap7A8 GLY 109 HA2 0.11 0.07 0.24 -0.51 4.01 3.92 1ap7A8 GLY 109 HA3 0.08 0.17 0.37 -0.51 4.01 4.12 1ap7A8 SER 110 H 0.08 -0.09 -0.65 -0.55 8.46 7.26 1ap7A8 SER 110 HA 0.14 0.12 0.78 -0.75 4.49 4.78 1ap7A8 SER 110 HB2 0.08 -0.07 0.08 -0.04 3.95 3.99 1ap7A8 SER 110 HB3 0.08 0.09 -0.03 -0.04 3.93 4.03 1ap7A8 LEU 111 H 0.40 0.25 -0.06 -0.55 8.37 8.41 1ap7A8 LEU 111 HA 0.05 0.12 0.12 -0.75 4.35 3.89 1ap7A8 LEU 111 HB2 -0.10 -0.02 0.03 -0.04 1.64 1.51 1ap7A8 LEU 111 HB3 -0.12 -0.01 0.01 -0.04 1.64 1.49 1ap7A8 LEU 111 HG 0.09 0.01 -0.10 -0.04 1.64 1.60 1ap7A8 LEU 111 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.83 1ap7A8 LEU 111 HD23 -0.08 0.05 -0.13 -0.04 0.89 0.69 1ap7A8 PRO 112 HA -0.13 0.08 0.38 -0.51 4.44 4.25 1ap7A8 PRO 112 HB2 -0.23 0.06 0.04 -0.04 2.28 2.12 1ap7A8 PRO 112 HB3 -0.43 -0.01 0.02 -0.04 2.02 1.56 1ap7A8 PRO 112 HG2 -0.29 0.05 0.07 -0.04 2.03 1.81 1ap7A8 PRO 112 HG3 -0.93 0.13 0.15 -0.04 2.03 1.33 1ap7A8 PRO 112 HD2 -0.11 0.23 0.18 -0.04 3.68 3.93 1ap7A8 PRO 112 HD3 -0.02 0.20 -0.10 -0.04 3.65 3.69 1ap7A8 ILE 113 H -0.15 0.18 -0.31 -0.55 8.25 7.42 1ap7A8 ILE 113 HA -0.09 0.04 0.29 -0.75 4.18 3.67 1ap7A8 ILE 113 HB -0.15 0.30 -0.03 -0.04 1.89 1.96 1ap7A8 ILE 113 HG12 -0.08 -0.09 -0.21 -0.04 1.49 1.06 1ap7A8 ILE 113 HG13 -0.08 0.03 -0.66 -0.04 1.21 0.46 1ap7A8 ILE 113 HG23 -0.33 -0.03 -0.13 -0.04 0.93 0.40 1ap7A8 ILE 113 HD13 -0.12 0.04 -0.10 -0.04 0.88 0.66 1ap7A8 HIS 114 H -0.10 0.30 -0.46 -0.55 8.41 7.61 1ap7A8 HIS 114 HA -0.00 0.07 0.32 -0.75 4.63 4.27 1ap7A8 HIS 114 HB2 0.02 0.25 -0.06 -0.04 3.26 3.42 1ap7A8 HIS 114 HB3 0.01 -0.02 -0.05 -0.04 3.20 3.10 1ap7A8 HIS 114 HD2 0.00 0.02 -0.12 -0.04 6.97 6.82 1ap7A8 HIS 114 HE1 0.09 -0.05 -0.55 -0.04 7.75 7.20 1ap7A8 LEU 115 H 0.06 0.32 -0.43 -0.55 8.37 7.77 1ap7A8 LEU 115 HA 0.05 0.08 0.44 -0.75 4.35 4.16 1ap7A8 LEU 115 HB2 0.03 0.06 -0.00 -0.04 1.64 1.68 1ap7A8 LEU 115 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 1ap7A8 LEU 115 HG 0.03 0.06 0.10 -0.04 1.64 1.79 1ap7A8 LEU 115 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.00 1ap7A8 LEU 115 HD23 0.09 0.02 -0.20 -0.04 0.89 0.76 1ap7A8 ALA 116 H 0.01 0.40 -0.12 -0.55 8.40 8.13 1ap7A8 ALA 116 HA 0.03 0.13 0.26 -0.75 4.34 4.00 1ap7A8 ALA 116 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1ap7A8 ILE 117 H 0.02 0.39 -0.40 -0.55 8.25 7.72 1ap7A8 ILE 117 HA 0.01 -0.03 0.25 -0.75 4.18 3.66 1ap7A8 ILE 117 HB 0.06 0.14 -0.05 -0.04 1.89 1.99 1ap7A8 ILE 117 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 1ap7A8 ILE 117 HG13 0.02 0.10 -0.00 -0.04 1.21 1.29 1ap7A8 ILE 117 HG23 0.02 -0.00 -0.50 -0.04 0.93 0.41 1ap7A8 ILE 117 HD13 0.07 0.02 -0.09 -0.04 0.88 0.84 1ap7A8 ARG 118 H 0.01 0.26 -0.48 -0.55 8.46 7.69 1ap7A8 ARG 118 HA -0.01 0.00 0.40 -0.75 4.34 3.98 1ap7A8 ARG 118 HB2 -0.01 0.16 0.10 -0.04 1.90 2.11 1ap7A8 ARG 118 HB3 -0.01 -0.08 0.12 -0.04 1.80 1.78 1ap7A8 ARG 118 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 1ap7A8 ARG 118 HG3 0.02 -0.04 0.15 -0.04 1.67 1.76 1ap7A8 ARG 118 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1ap7A8 ARG 118 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 1ap7A8 GLU 119 H -0.06 0.32 -0.51 -0.55 8.60 7.80 1ap7A8 GLU 119 HA -0.16 0.17 0.96 -0.75 4.29 4.51 1ap7A8 GLU 119 HB2 -0.35 -0.18 0.14 -0.04 2.09 1.66 1ap7A8 GLU 119 HB3 -0.55 0.01 0.12 -0.04 1.99 1.52 1ap7A8 GLU 119 HG2 -0.10 0.02 0.00 -0.04 2.34 2.23 1ap7A8 GLU 119 HG3 -0.07 -0.08 -0.26 -0.04 2.34 1.88 1ap7A8 GLY 120 H -0.07 1.18 0.31 -0.55 8.43 9.31 1ap7A8 GLY 120 HA2 -0.01 -0.08 0.26 -0.51 4.01 3.66 1ap7A8 GLY 120 HA3 -0.04 0.09 0.51 -0.51 4.01 4.06 1ap7A8 HIS 121 H -0.14 0.13 -0.26 -0.55 8.41 7.60 1ap7A8 HIS 121 HA -0.03 0.03 0.32 -0.75 4.63 4.20 1ap7A8 HIS 121 HB2 -0.03 0.02 0.13 -0.04 3.26 3.33 1ap7A8 HIS 121 HB3 -0.05 -0.16 0.01 -0.04 3.20 2.95 1ap7A8 HIS 121 HD2 -0.07 0.00 -0.15 -0.04 6.97 6.71 1ap7A8 HIS 121 HE1 -0.07 -0.12 0.11 -0.04 7.75 7.62 1ap7A8 SER 122 H 0.08 0.14 0.27 -0.55 8.46 8.39 1ap7A8 SER 122 HA 0.03 0.08 0.40 -0.75 4.49 4.25 1ap7A8 SER 122 HB2 0.03 -0.03 0.01 -0.04 3.95 3.92 1ap7A8 SER 122 HB3 0.02 -0.01 0.21 -0.04 3.93 4.11 1ap7A8 SER 123 H 0.03 0.13 0.17 -0.55 8.46 8.25 1ap7A8 SER 123 HA 0.06 0.10 0.46 -0.75 4.49 4.35 1ap7A8 SER 123 HB2 0.03 -0.00 0.14 -0.04 3.95 4.08 1ap7A8 SER 123 HB3 0.06 0.02 0.11 -0.04 3.93 4.07 1ap7A8 VAL 124 H 0.08 0.55 -0.62 -0.55 8.24 7.69 1ap7A8 VAL 124 HA 0.17 -0.02 0.36 -0.75 4.13 3.88 1ap7A8 VAL 124 HB 0.10 0.25 0.12 -0.04 2.12 2.56 1ap7A8 VAL 124 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.89 1ap7A8 VAL 124 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 1ap7A8 VAL 125 H 0.07 0.42 -0.24 -0.55 8.24 7.94 1ap7A8 VAL 125 HA 0.03 0.02 0.24 -0.75 4.13 3.67 1ap7A8 VAL 125 HB 0.03 0.04 -0.19 -0.04 2.12 1.96 1ap7A8 VAL 125 HG13 0.02 0.02 -0.38 -0.04 0.97 0.59 1ap7A8 VAL 125 HG23 0.04 -0.05 -0.09 -0.04 0.95 0.80 1ap7A8 SER 126 H 0.09 0.10 -0.53 -0.55 8.46 7.58 1ap7A8 SER 126 HA 0.14 0.06 0.28 -0.75 4.49 4.22 1ap7A8 SER 126 HB2 0.14 0.03 0.04 -0.04 3.95 4.11 1ap7A8 SER 126 HB3 0.08 -0.08 0.06 -0.04 3.93 3.95 1ap7A8 PHE 127 H 0.22 0.46 -0.22 -0.55 8.34 8.24 1ap7A8 PHE 127 HA 0.01 0.08 0.52 -0.75 4.62 4.47 1ap7A8 PHE 127 HB2 0.03 -0.01 0.08 -0.04 3.15 3.20 1ap7A8 PHE 127 HB3 0.01 0.05 0.18 -0.04 3.06 3.27 1ap7A8 PHE 127 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.23 1ap7A8 PHE 127 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1ap7A8 PHE 127 HZ 0.02 0.01 0.02 -0.04 7.32 7.34 1ap7A8 LEU 128 H 0.03 0.81 0.02 -0.55 8.37 8.68 1ap7A8 LEU 128 HA -0.36 0.01 0.30 -0.75 4.35 3.55 1ap7A8 LEU 128 HB2 -0.05 0.13 -0.00 -0.04 1.64 1.68 1ap7A8 LEU 128 HB3 -0.11 -0.11 -0.08 -0.04 1.64 1.30 1ap7A8 LEU 128 HG -0.08 0.01 -0.17 -0.04 1.64 1.35 1ap7A8 LEU 128 HD13 -0.17 -0.05 -0.21 -0.04 0.93 0.46 1ap7A8 LEU 128 HD23 -0.24 -0.01 -0.15 -0.04 0.89 0.44 1ap7A8 ALA 129 H -0.02 0.17 -0.89 -0.55 8.40 7.11 1ap7A8 ALA 129 HA -0.05 -0.11 0.28 -0.75 4.34 3.71 1ap7A8 ALA 129 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1ap7A8 PRO 130 HA -0.10 0.14 0.48 -0.51 4.44 4.45 1ap7A8 PRO 130 HB2 -0.20 0.02 0.01 -0.04 2.28 2.07 1ap7A8 PRO 130 HB3 -0.34 0.10 0.13 -0.04 2.02 1.87 1ap7A8 PRO 130 HG2 -0.23 -0.04 0.19 -0.04 2.03 1.91 1ap7A8 PRO 130 HG3 -0.84 0.02 0.14 -0.04 2.03 1.30 1ap7A8 PRO 130 HD2 -0.12 0.17 -0.16 -0.04 3.68 3.53 1ap7A8 PRO 130 HD3 -0.15 0.14 0.18 -0.04 3.65 3.78 1ap7A8 GLU 131 H -0.24 0.35 -0.01 -0.55 8.60 8.15 1ap7A8 GLU 131 HA -0.15 0.04 0.32 -0.75 4.29 3.75 1ap7A8 GLU 131 HB2 -0.60 0.26 0.10 -0.04 2.09 1.80 1ap7A8 GLU 131 HB3 -0.40 -0.12 -0.14 -0.04 1.99 1.29 1ap7A8 GLU 131 HG2 -0.14 0.04 0.04 -0.04 2.34 2.23 1ap7A8 GLU 131 HG3 -0.46 -0.08 -0.11 -0.04 2.34 1.65 1ap7A8 SER 132 H -0.17 0.11 -1.16 -0.55 8.46 6.69 1ap7A8 SER 132 HA -0.13 0.05 0.55 -0.75 4.49 4.20 1ap7A8 SER 132 HB2 -0.17 -0.01 0.10 -0.04 3.95 3.83 1ap7A8 SER 132 HB3 -0.14 0.16 0.10 -0.04 3.93 4.01 1ap7A8 ASP 133 H -0.11 0.00 0.05 -0.55 8.40 7.79 1ap7A8 ASP 133 HA -0.03 0.34 0.82 -0.75 4.63 5.00 1ap7A8 ASP 133 HB2 -0.01 -0.16 0.24 -0.04 2.71 2.74 1ap7A8 ASP 133 HB3 -0.09 -0.00 0.07 -0.04 2.70 2.64 1ap7A8 LEU 134 H -0.04 0.51 -0.34 -0.55 8.37 7.96 1ap7A8 LEU 134 HA -0.01 -0.11 0.36 -0.75 4.35 3.84 1ap7A8 LEU 134 HB2 0.04 -0.09 0.11 -0.04 1.64 1.66 1ap7A8 LEU 134 HB3 0.01 0.00 -0.04 -0.04 1.64 1.56 1ap7A8 LEU 134 HG -0.05 0.29 0.22 -0.04 1.64 2.06 1ap7A8 LEU 134 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 1ap7A8 LEU 134 HD23 -0.00 -0.05 0.02 -0.04 0.89 0.82 1ap7A8 HIS 135 H 0.08 0.08 0.45 -0.55 8.41 8.48 1ap7A8 HIS 135 HA 0.04 -0.11 0.41 -0.75 4.63 4.23 1ap7A8 HIS 135 HB2 0.03 0.13 0.48 -0.04 3.26 3.86 1ap7A8 HIS 135 HB3 0.04 0.00 -0.35 -0.04 3.20 2.85 1ap7A8 HIS 135 HD2 0.11 -0.03 -0.29 -0.04 6.97 6.71 1ap7A8 HIS 135 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1ap7A8 HIS 136 H 0.22 0.71 0.34 -0.55 8.41 9.14 1ap7A8 HIS 136 HA 0.05 0.10 0.46 -0.75 4.63 4.48 1ap7A8 HIS 136 HB2 0.08 0.10 0.20 -0.04 3.26 3.60 1ap7A8 HIS 136 HB3 0.13 -0.11 0.00 -0.04 3.20 3.17 1ap7A8 HIS 136 HD2 0.12 -0.04 -0.10 -0.04 6.97 6.91 1ap7A8 HIS 136 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 1ap7A8 ARG 137 H -0.64 0.23 0.14 -0.55 8.46 7.64 1ap7A8 ARG 137 HA -0.10 0.18 0.67 -0.75 4.34 4.34 1ap7A8 ARG 137 HB2 -0.19 0.10 0.01 -0.04 1.90 1.77 1ap7A8 ARG 137 HB3 -0.15 -0.21 -0.16 -0.04 1.80 1.24 1ap7A8 ARG 137 HG2 -0.12 -0.12 -0.17 -0.04 1.67 1.21 1ap7A8 ARG 137 HG3 -0.16 0.09 -0.75 -0.04 1.67 0.81 1ap7A8 ARG 137 HD2 -0.23 0.08 -0.03 -0.04 3.22 3.00 1ap7A8 ARG 137 HD3 -0.17 0.01 -0.04 -0.04 3.22 2.98 1ap7A8 ASP 138 H -0.61 0.24 0.12 -0.55 8.40 7.60 1ap7A8 ASP 138 HA -0.05 0.43 0.38 -0.75 4.63 4.64 1ap7A8 ASP 138 HB2 -0.21 -0.11 0.08 -0.04 2.71 2.43 1ap7A8 ASP 138 HB3 -0.10 0.04 0.06 -0.04 2.70 2.65 1ap7A8 ALA 139 H -0.02 0.26 0.10 -0.55 8.40 8.20 1ap7A8 ALA 139 HA -0.03 0.08 0.31 -0.75 4.34 3.94 1ap7A8 ALA 139 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 1ap7A8 SER 140 H -0.07 -0.14 -0.84 -0.55 8.46 6.86 1ap7A8 SER 140 HA -0.04 0.09 0.39 -0.75 4.49 4.17 1ap7A8 SER 140 HB2 -0.04 0.03 -0.01 -0.04 3.95 3.89 1ap7A8 SER 140 HB3 -0.07 -0.11 -0.02 -0.04 3.93 3.69 1ap7A8 GLY 141 H -0.12 0.03 -0.14 -0.55 8.43 7.66 1ap7A8 GLY 141 HA2 -0.10 0.04 0.16 -0.51 4.01 3.60 1ap7A8 GLY 141 HA3 -0.07 0.24 0.90 -0.51 4.01 4.58 1ap7A8 LEU 142 H -0.17 0.03 0.05 -0.55 8.37 7.73 1ap7A8 LEU 142 HA -0.07 0.17 0.79 -0.75 4.35 4.48 1ap7A8 LEU 142 HB2 -0.13 -0.05 0.11 -0.04 1.64 1.53 1ap7A8 LEU 142 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 1ap7A8 LEU 142 HG -0.08 -0.15 -0.92 -0.04 1.64 0.44 1ap7A8 LEU 142 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1ap7A8 LEU 142 HD23 -0.04 0.06 -0.12 -0.04 0.89 0.75 1ap7A8 THR 143 H -0.05 0.17 0.09 -0.55 8.28 7.94 1ap7A8 THR 143 HA 0.14 0.50 0.55 -0.75 4.39 4.82 1ap7A8 THR 143 HB 0.00 -0.13 0.07 -0.04 4.32 4.23 1ap7A8 THR 143 HG23 -0.13 0.07 -0.10 -0.04 1.22 1.02 1ap7A8 PRO 144 HA 0.10 0.07 0.27 -0.51 4.44 4.37 1ap7A8 PRO 144 HB2 0.04 0.07 -0.01 -0.04 2.28 2.33 1ap7A8 PRO 144 HB3 0.01 0.09 0.01 -0.04 2.02 2.09 1ap7A8 PRO 144 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1ap7A8 PRO 144 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 1ap7A8 PRO 144 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 1ap7A8 PRO 144 HD3 0.18 0.49 0.21 -0.04 3.65 4.49 1ap7A8 LEU 145 H 0.03 0.09 -0.35 -0.55 8.37 7.60 1ap7A8 LEU 145 HA 0.02 0.16 0.39 -0.75 4.35 4.17 1ap7A8 LEU 145 HB2 0.02 -0.00 0.02 -0.04 1.64 1.63 1ap7A8 LEU 145 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1ap7A8 LEU 145 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 1ap7A8 LEU 145 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1ap7A8 LEU 145 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1ap7A8 GLU 146 H 0.02 0.03 -0.36 -0.55 8.60 7.74 1ap7A8 GLU 146 HA -0.01 0.10 0.37 -0.75 4.29 4.01 1ap7A8 GLU 146 HB2 -0.02 0.05 0.00 -0.04 2.09 2.08 1ap7A8 GLU 146 HB3 -0.03 0.08 0.02 -0.04 1.99 2.03 1ap7A8 GLU 146 HG2 -0.03 0.14 0.07 -0.04 2.34 2.48 1ap7A8 GLU 146 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 1ap7A8 LEU 147 H 0.02 0.58 -0.21 -0.55 8.37 8.22 1ap7A8 LEU 147 HA -0.01 -0.02 0.27 -0.75 4.35 3.84 1ap7A8 LEU 147 HB2 0.08 0.09 -0.04 -0.04 1.64 1.74 1ap7A8 LEU 147 HB3 0.06 0.07 -0.21 -0.04 1.64 1.52 1ap7A8 LEU 147 HG -0.04 -0.06 0.00 -0.04 1.64 1.50 1ap7A8 LEU 147 HD13 0.05 -0.01 0.04 -0.04 0.93 0.96 1ap7A8 LEU 147 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1ap7A8 ALA 148 H 0.03 0.26 -0.72 -0.55 8.40 7.43 1ap7A8 ALA 148 HA 0.01 0.07 0.10 -0.75 4.34 3.77 1ap7A8 ALA 148 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.36 1ap7A8 ARG 149 H 0.00 0.42 -0.54 -0.55 8.46 7.79 1ap7A8 ARG 149 HA -0.00 0.01 0.48 -0.75 4.34 4.08 1ap7A8 ARG 149 HB2 -0.00 0.02 0.15 -0.04 1.90 2.03 1ap7A8 ARG 149 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 1ap7A8 ARG 149 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.57 1ap7A8 ARG 149 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 1ap7A8 ARG 149 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1ap7A8 ARG 149 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1ap7A8 GLN 150 H -0.01 0.28 -0.15 -0.55 8.47 8.05 1ap7A8 GLN 150 HA -0.01 0.07 0.49 -0.75 4.36 4.15 1ap7A8 GLN 150 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 1ap7A8 GLN 150 HB3 -0.01 0.00 0.19 -0.04 2.02 2.16 1ap7A8 GLN 150 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.34 1ap7A8 GLN 150 HG3 -0.01 0.12 -0.14 -0.04 2.39 2.31 1ap7A8 GLN 150 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1ap7A8 GLN 150 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1ap7A8 ARG 151 H -0.01 0.11 0.05 -0.55 8.46 8.06 1ap7A8 ARG 151 HA -0.01 0.06 0.49 -0.75 4.34 4.12 1ap7A8 ARG 151 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1ap7A8 ARG 151 HB3 -0.02 0.17 0.23 -0.04 1.80 2.13 1ap7A8 ARG 151 HG2 -0.02 0.05 0.07 -0.04 1.67 1.73 1ap7A8 ARG 151 HG3 -0.01 -0.11 0.04 -0.04 1.67 1.55 1ap7A8 ARG 151 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1ap7A8 ARG 151 HD3 -0.01 0.05 0.10 -0.04 3.22 3.32 1ap7A8 GLY 152 H -0.01 0.63 -0.98 -0.55 8.43 7.53 1ap7A8 GLY 152 HA2 -0.00 -0.15 0.34 -0.51 4.01 3.69 1ap7A8 GLY 152 HA3 -0.00 0.16 0.31 -0.51 4.01 3.97 1ap7A8 ALA 153 H -0.02 0.04 -0.79 -0.55 8.40 7.09 1ap7A8 ALA 153 HA -0.03 0.01 0.29 -0.75 4.34 3.86 1ap7A8 ALA 153 HB3 -0.03 0.06 -0.09 -0.04 1.41 1.30 1ap7A8 GLN 154 H -0.01 0.93 0.43 -0.55 8.47 9.27 1ap7A8 GLN 154 HA -0.01 0.17 0.52 -0.75 4.36 4.29 1ap7A8 GLN 154 HB2 -0.00 -0.18 0.21 -0.04 2.15 2.14 1ap7A8 GLN 154 HB3 -0.00 0.03 0.19 -0.04 2.02 2.19 1ap7A8 GLN 154 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 1ap7A8 GLN 154 HG3 -0.01 0.37 -0.72 -0.04 2.39 1.99 1ap7A8 GLN 154 HE21 -0.03 0.05 0.12 -0.04 6.97 7.07 1ap7A8 GLN 154 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 1ap7A8 ASN 155 H -0.00 0.19 0.15 -0.55 8.53 8.32 1ap7A8 ASN 155 HA -0.00 0.18 0.51 -0.75 4.76 4.69 1ap7A8 ASN 155 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 1ap7A8 ASN 155 HB3 -0.00 -0.01 0.19 -0.04 2.79 2.93 1ap7A8 ASN 155 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 1ap7A8 ASN 155 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 1ap7A8 LEU 156 H 0.00 0.15 -0.76 -0.55 8.37 7.22 1ap7A8 LEU 156 HA 0.01 -0.05 0.35 -0.75 4.35 3.91 1ap7A8 LEU 156 HB2 0.02 -0.10 0.04 -0.04 1.64 1.55 1ap7A8 LEU 156 HB3 0.00 0.03 0.14 -0.04 1.64 1.77 1ap7A8 LEU 156 HG 0.00 0.14 0.15 -0.04 1.64 1.90 1ap7A8 LEU 156 HD13 0.02 -0.05 -0.44 -0.04 0.93 0.42 1ap7A8 LEU 156 HD23 -0.00 -0.06 -0.06 -0.04 0.89 0.73 1ap7A8 MET 157 H 0.00 0.36 -0.28 -0.55 8.47 8.01 1ap7A8 MET 157 HA 0.01 0.04 0.28 -0.75 4.52 4.10 1ap7A8 MET 157 HB2 0.01 0.01 -0.05 -0.04 2.15 2.07 1ap7A8 MET 157 HB3 0.00 0.22 0.06 -0.04 2.03 2.27 1ap7A8 MET 157 HG2 0.00 0.06 -0.07 -0.04 2.63 2.58 1ap7A8 MET 157 HG3 0.00 -0.12 -0.11 -0.04 2.56 2.29 1ap7A8 MET 157 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1ap7A8 ASP 158 H 0.00 0.50 -0.52 -0.55 8.40 7.84 1ap7A8 ASP 158 HA -0.00 0.08 0.52 -0.75 4.63 4.47 1ap7A8 ASP 158 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.60 1ap7A8 ASP 158 HB3 -0.00 0.30 0.22 -0.04 2.70 3.17 1ap7A8 ILE 159 H -0.00 0.26 0.03 -0.55 8.25 7.99 1ap7A8 ILE 159 HA -0.05 0.03 0.39 -0.75 4.18 3.80 1ap7A8 ILE 159 HB 0.05 0.02 -0.06 -0.04 1.89 1.85 1ap7A8 ILE 159 HG12 0.01 -0.00 0.04 -0.04 1.49 1.49 1ap7A8 ILE 159 HG13 0.01 0.26 0.27 -0.04 1.21 1.71 1ap7A8 ILE 159 HG23 -0.00 -0.00 0.05 -0.04 0.93 0.94 1ap7A8 ILE 159 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 1ap7A8 LEU 160 H 0.02 0.52 -0.31 -0.55 8.37 8.06 1ap7A8 LEU 160 HA 0.09 0.08 0.36 -0.75 4.35 4.12 1ap7A8 LEU 160 HB2 0.03 0.06 -0.24 -0.04 1.64 1.44 1ap7A8 LEU 160 HB3 0.04 -0.07 -0.07 -0.04 1.64 1.50 1ap7A8 LEU 160 HG 0.03 0.32 -0.13 -0.04 1.64 1.82 1ap7A8 LEU 160 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.73 1ap7A8 LEU 160 HD23 0.05 -0.05 -0.30 -0.04 0.89 0.55 1ap7A8 GLN 161 H 0.01 0.27 -0.69 -0.55 8.47 7.51 1ap7A8 GLN 161 HA 0.02 -0.03 0.46 -0.75 4.36 4.06 1ap7A8 GLN 161 HB2 0.00 0.17 0.35 -0.04 2.15 2.63 1ap7A8 GLN 161 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1ap7A8 GLN 161 HG2 0.01 -0.08 0.04 -0.04 2.40 2.33 1ap7A8 GLN 161 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1ap7A8 GLN 161 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1ap7A8 GLN 161 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 1ap7A8 GLY 162 H -0.03 0.42 0.04 -0.55 8.43 8.32 1ap7A8 GLY 162 HA2 -0.01 0.07 0.40 -0.51 4.01 3.95 1ap7A8 GLY 162 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 1ap7A8 HIS 163 H -0.01 0.31 -0.17 -0.55 8.41 8.00 1ap7A8 HIS 163 HA 0.02 0.05 0.44 -0.75 4.63 4.38 1ap7A8 HIS 163 HB2 0.02 0.10 0.11 -0.04 3.26 3.45 1ap7A8 HIS 163 HB3 0.01 -0.06 0.01 -0.04 3.20 3.12 1ap7A8 HIS 163 HD2 0.04 0.10 0.10 -0.04 6.97 7.18 1ap7A8 HIS 163 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 1ap7A8 MET 164 H 0.08 0.06 -1.01 -0.55 8.47 7.05 1ap7A8 MET 164 HA 0.06 0.08 0.52 -0.75 4.52 4.42 1ap7A8 MET 164 HB2 0.05 0.29 0.26 -0.04 2.15 2.70 1ap7A8 MET 164 HB3 0.05 -0.45 0.21 -0.04 2.03 1.80 1ap7A8 MET 164 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.62 1ap7A8 MET 164 HG3 0.04 0.04 -0.00 -0.04 2.56 2.60 1ap7A8 MET 164 HE3 0.03 -0.04 0.03 -0.04 2.10 2.07 1ap7A8 MET 165 H 0.06 -0.03 0.18 -0.55 8.47 8.14 1ap7A8 MET 165 HA 0.03 0.29 0.85 -0.75 4.52 4.94 1ap7A8 MET 165 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 1ap7A8 MET 165 HB3 0.04 -0.05 0.01 -0.04 2.03 1.98 1ap7A8 MET 165 HG2 0.02 0.10 -0.06 -0.04 2.63 2.65 1ap7A8 MET 165 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 1ap7A8 MET 165 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 1ap7A8 ILE 166 H 0.05 -0.04 0.11 -0.55 8.25 7.81 1ap7A8 ILE 166 HA 0.04 -0.07 0.36 -0.75 4.18 3.75 1ap7A8 ILE 166 HB 0.02 -0.02 0.21 -0.04 1.89 2.05 1ap7A8 ILE 166 HG12 0.03 0.06 -0.43 -0.04 1.49 1.10 1ap7A8 ILE 166 HG13 0.02 0.36 -0.71 -0.04 1.21 0.84 1ap7A8 ILE 166 HG23 0.02 0.00 0.03 -0.04 0.93 0.94 1ap7A8 ILE 166 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.77 1ap7A8 PRO 167 HA 0.04 0.18 0.41 -0.51 4.44 4.56 1ap7A8 PRO 167 HB2 0.09 0.02 0.05 -0.04 2.28 2.39 1ap7A8 PRO 167 HB3 0.06 0.07 0.05 -0.04 2.02 2.15 1ap7A8 PRO 167 HG2 0.15 0.01 -0.06 -0.04 2.03 2.09 1ap7A8 PRO 167 HG3 0.28 0.07 0.02 -0.04 2.03 2.36 1ap7A8 PRO 167 HD2 0.08 -0.01 0.10 -0.04 3.68 3.81 1ap7A8 PRO 167 HD3 0.09 0.01 -0.26 -0.04 3.65 3.45 1ap7A8 MET 168 H 0.03 -0.05 -0.75 -0.55 8.47 7.16 1ap7A8 MET 168 HA 0.02 0.26 0.68 -0.75 4.52 4.72 1ap7A8 MET 168 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 1ap7A8 MET 168 HB3 0.02 0.03 -0.18 -0.04 2.03 1.85 1ap7A8 MET 168 HG2 0.01 -0.04 -0.04 -0.04 2.63 2.51 1ap7A8 MET 168 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1ap7A8 MET 168 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03