============================================================================= 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 -15.905 11.927 6.288 -99.200 -91.000 HIS 36 0.900 -19.160 -2.694 7.739 -99.200 -91.000 PHE 43 1.000 -9.785 -9.384 -9.375 -99.200 -91.000 PHE 53 1.000 -2.091 2.003 -2.417 -99.200 -91.000 HIS 81 0.900 3.119 -6.655 0.286 -99.200 -91.000 PHE 88 1.000 -0.726 5.830 -8.485 -99.200 -91.000 HIS 98 0.900 -3.589 7.844 7.596 -99.200 -91.000 HIS 114 0.900 14.501 -5.699 0.204 -99.200 -91.000 HIS 121 0.900 7.501 3.281 -8.942 -99.200 -91.000 PHE 127 1.000 6.923 7.198 2.292 -99.200 -91.000 HIS 135 0.900 19.961 -4.275 10.448 -99.200 -91.000 HIS 136 0.900 12.223 -8.257 6.960 -99.200 -91.000 HIS 163 0.900 15.413 8.849 4.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap7A15 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 1ap7A15 GLY 1 HA3 -0.00 -0.03 0.22 -0.51 4.01 3.69 1ap7A15 SER 2 H -0.00 0.26 0.10 -0.55 8.46 8.27 1ap7A15 SER 2 HA -0.00 -0.04 0.44 -0.75 4.49 4.14 1ap7A15 SER 2 HB2 -0.00 0.02 -0.34 -0.04 3.95 3.58 1ap7A15 SER 2 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 1ap7A15 MET 3 H -0.00 0.08 0.20 -0.55 8.47 8.19 1ap7A15 MET 3 HA -0.01 0.25 0.93 -0.75 4.52 4.95 1ap7A15 MET 3 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1ap7A15 MET 3 HB3 -0.01 0.01 0.12 -0.04 2.03 2.11 1ap7A15 MET 3 HG2 -0.00 -0.06 -0.33 -0.04 2.63 2.19 1ap7A15 MET 3 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.48 1ap7A15 MET 3 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1ap7A15 LEU 4 H -0.01 -0.01 0.16 -0.55 8.37 7.96 1ap7A15 LEU 4 HA -0.01 0.19 0.96 -0.75 4.35 4.73 1ap7A15 LEU 4 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 1ap7A15 LEU 4 HB3 -0.00 0.01 0.11 -0.04 1.64 1.72 1ap7A15 LEU 4 HG -0.01 0.09 -0.13 -0.04 1.64 1.55 1ap7A15 LEU 4 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1ap7A15 LEU 4 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1ap7A15 LEU 5 H -0.01 0.06 0.11 -0.55 8.37 8.00 1ap7A15 LEU 5 HA -0.00 0.30 0.79 -0.75 4.35 4.68 1ap7A15 LEU 5 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.61 1ap7A15 LEU 5 HB3 -0.00 -0.08 0.15 -0.04 1.64 1.67 1ap7A15 LEU 5 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 1ap7A15 LEU 5 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1ap7A15 LEU 5 HD23 -0.01 0.04 -0.24 -0.04 0.89 0.65 1ap7A15 GLU 6 H -0.00 0.14 0.08 -0.55 8.60 8.27 1ap7A15 GLU 6 HA 0.00 -0.07 0.35 -0.75 4.29 3.82 1ap7A15 GLU 6 HB2 -0.00 0.26 -0.42 -0.04 2.09 1.89 1ap7A15 GLU 6 HB3 -0.00 0.05 0.16 -0.04 1.99 2.16 1ap7A15 GLU 6 HG2 -0.00 -0.08 0.13 -0.04 2.34 2.35 1ap7A15 GLU 6 HG3 0.00 -0.13 0.18 -0.04 2.34 2.36 1ap7A15 GLU 7 H 0.00 0.14 0.11 -0.55 8.60 8.30 1ap7A15 GLU 7 HA -0.01 0.28 0.80 -0.75 4.29 4.62 1ap7A15 GLU 7 HB2 0.00 0.06 0.05 -0.04 2.09 2.15 1ap7A15 GLU 7 HB3 -0.00 0.10 0.14 -0.04 1.99 2.19 1ap7A15 GLU 7 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 1ap7A15 GLU 7 HG3 -0.00 0.12 -0.03 -0.04 2.34 2.39 1ap7A15 VAL 8 H 0.00 -0.11 -0.31 -0.55 8.24 7.27 1ap7A15 VAL 8 HA -0.00 0.31 0.78 -0.75 4.13 4.46 1ap7A15 VAL 8 HB 0.01 -0.00 -0.22 -0.04 2.12 1.87 1ap7A15 VAL 8 HG13 0.02 -0.04 -0.41 -0.04 0.97 0.49 1ap7A15 VAL 8 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.78 1ap7A15 CYS 9 H -0.00 -0.08 -0.10 -0.55 8.50 7.77 1ap7A15 CYS 9 HA -0.00 -0.01 0.41 -0.75 4.58 4.22 1ap7A15 CYS 9 HB2 -0.03 0.17 0.08 -0.04 2.97 3.15 1ap7A15 CYS 9 HB3 -0.01 0.02 0.04 -0.04 2.97 2.98 1ap7A15 VAL 10 H 0.00 0.20 0.15 -0.55 8.24 8.04 1ap7A15 VAL 10 HA 0.01 0.02 0.36 -0.75 4.13 3.76 1ap7A15 VAL 10 HB 0.03 0.11 0.22 -0.04 2.12 2.44 1ap7A15 VAL 10 HG13 0.03 -0.04 0.13 -0.04 0.97 1.04 1ap7A15 VAL 10 HG23 0.02 0.07 -0.24 -0.04 0.95 0.76 1ap7A15 GLY 11 H 0.01 -0.06 -0.79 -0.55 8.43 7.04 1ap7A15 GLY 11 HA2 0.01 0.12 0.59 -0.51 4.01 4.22 1ap7A15 GLY 11 HA3 0.01 0.27 0.31 -0.51 4.01 4.09 1ap7A15 ASP 12 H 0.01 0.09 0.02 -0.55 8.40 7.97 1ap7A15 ASP 12 HA 0.01 0.13 0.32 -0.75 4.63 4.34 1ap7A15 ASP 12 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 1ap7A15 ASP 12 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 1ap7A15 ARG 13 H 0.01 -0.14 -1.04 -0.55 8.46 6.73 1ap7A15 ARG 13 HA 0.00 0.26 0.72 -0.75 4.34 4.57 1ap7A15 ARG 13 HB2 0.01 0.02 -0.06 -0.04 1.90 1.82 1ap7A15 ARG 13 HB3 0.01 -0.14 0.04 -0.04 1.80 1.67 1ap7A15 ARG 13 HG2 0.01 0.03 -0.14 -0.04 1.67 1.52 1ap7A15 ARG 13 HG3 0.00 0.02 -0.08 -0.04 1.67 1.58 1ap7A15 ARG 13 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1ap7A15 ARG 13 HD3 0.01 0.07 -0.04 -0.04 3.22 3.21 1ap7A15 LEU 14 H 0.01 0.23 -0.02 -0.55 8.37 8.04 1ap7A15 LEU 14 HA -0.00 0.07 0.49 -0.75 4.35 4.15 1ap7A15 LEU 14 HB2 0.01 -0.03 0.08 -0.04 1.64 1.65 1ap7A15 LEU 14 HB3 0.01 0.33 0.31 -0.04 1.64 2.25 1ap7A15 LEU 14 HG 0.00 0.10 -0.17 -0.04 1.64 1.53 1ap7A15 LEU 14 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.70 1ap7A15 LEU 14 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.71 1ap7A15 SER 15 H 0.00 0.39 0.21 -0.55 8.46 8.52 1ap7A15 SER 15 HA -0.01 -0.00 0.30 -0.75 4.49 4.02 1ap7A15 SER 15 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1ap7A15 SER 15 HB3 0.01 0.14 -0.09 -0.04 3.93 3.95 1ap7A15 GLY 16 H 0.00 0.13 -0.93 -0.55 8.43 7.08 1ap7A15 GLY 16 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1ap7A15 GLY 16 HA3 0.01 0.17 0.06 -0.51 4.01 3.74 1ap7A15 ALA 17 H -0.00 0.47 -0.14 -0.55 8.40 8.18 1ap7A15 ALA 17 HA -0.01 0.07 0.47 -0.75 4.34 4.11 1ap7A15 ALA 17 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1ap7A15 ALA 18 H -0.02 0.72 0.01 -0.55 8.40 8.56 1ap7A15 ALA 18 HA -0.05 -0.07 0.32 -0.75 4.34 3.79 1ap7A15 ALA 18 HB3 -0.05 0.08 -0.03 -0.04 1.41 1.37 1ap7A15 ALA 19 H -0.03 0.29 -0.61 -0.55 8.40 7.51 1ap7A15 ALA 19 HA -0.06 -0.14 0.46 -0.75 4.34 3.85 1ap7A15 ALA 19 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.41 1ap7A15 ARG 20 H -0.02 0.36 -0.19 -0.55 8.46 8.06 1ap7A15 ARG 20 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1ap7A15 ARG 20 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.90 1ap7A15 ARG 20 HB3 -0.01 0.20 0.18 -0.04 1.80 2.13 1ap7A15 ARG 20 HG2 -0.01 -0.10 0.08 -0.04 1.67 1.60 1ap7A15 ARG 20 HG3 -0.02 0.05 -0.17 -0.04 1.67 1.48 1ap7A15 ARG 20 HD2 -0.01 -0.08 -0.44 -0.04 3.22 2.65 1ap7A15 ARG 20 HD3 -0.01 0.05 -0.11 -0.04 3.22 3.11 1ap7A15 GLY 21 H -0.05 0.29 -0.65 -0.55 8.43 7.48 1ap7A15 GLY 21 HA2 -0.07 0.04 0.30 -0.51 4.01 3.76 1ap7A15 GLY 21 HA3 -0.07 0.04 0.54 -0.51 4.01 4.01 1ap7A15 ASP 22 H -0.03 0.31 -0.04 -0.55 8.40 8.08 1ap7A15 ASP 22 HA -0.01 0.27 0.93 -0.75 4.63 5.06 1ap7A15 ASP 22 HB2 -0.01 0.19 0.02 -0.04 2.71 2.86 1ap7A15 ASP 22 HB3 -0.01 -0.39 0.17 -0.04 2.70 2.43 1ap7A15 VAL 23 H -0.01 0.38 0.02 -0.55 8.24 8.09 1ap7A15 VAL 23 HA -0.01 0.02 0.26 -0.75 4.13 3.64 1ap7A15 VAL 23 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1ap7A15 VAL 23 HG13 -0.00 0.04 0.00 -0.04 0.97 0.97 1ap7A15 VAL 23 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 1ap7A15 GLN 24 H -0.00 -0.01 -0.62 -0.55 8.47 7.29 1ap7A15 GLN 24 HA 0.01 0.18 0.50 -0.75 4.36 4.29 1ap7A15 GLN 24 HB2 0.00 -0.09 0.08 -0.04 2.15 2.10 1ap7A15 GLN 24 HB3 0.00 0.09 -0.02 -0.04 2.02 2.05 1ap7A15 GLN 24 HG2 0.00 0.08 -0.02 -0.04 2.40 2.42 1ap7A15 GLN 24 HG3 0.00 -0.11 -0.02 -0.04 2.39 2.23 1ap7A15 GLN 24 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1ap7A15 GLN 24 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1ap7A15 GLU 25 H -0.00 0.06 -0.02 -0.55 8.60 8.10 1ap7A15 GLU 25 HA 0.00 0.12 0.45 -0.75 4.29 4.10 1ap7A15 GLU 25 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 1ap7A15 GLU 25 HB3 -0.00 0.05 0.05 -0.04 1.99 2.04 1ap7A15 GLU 25 HG2 -0.00 -0.10 0.08 -0.04 2.34 2.27 1ap7A15 GLU 25 HG3 -0.00 0.07 0.02 -0.04 2.34 2.39 1ap7A15 VAL 26 H -0.01 0.92 -0.13 -0.55 8.24 8.47 1ap7A15 VAL 26 HA -0.01 -0.00 0.27 -0.75 4.13 3.63 1ap7A15 VAL 26 HB -0.02 0.04 -0.19 -0.04 2.12 1.90 1ap7A15 VAL 26 HG13 -0.00 0.04 -0.20 -0.04 0.97 0.76 1ap7A15 VAL 26 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1ap7A15 ARG 27 H 0.02 0.30 -0.36 -0.55 8.46 7.87 1ap7A15 ARG 27 HA 0.09 0.07 0.47 -0.75 4.34 4.22 1ap7A15 ARG 27 HB2 0.06 0.06 0.03 -0.04 1.90 2.01 1ap7A15 ARG 27 HB3 0.20 0.05 0.01 -0.04 1.80 2.02 1ap7A15 ARG 27 HG2 0.06 -0.07 -0.03 -0.04 1.67 1.58 1ap7A15 ARG 27 HG3 0.03 0.33 0.13 -0.04 1.67 2.12 1ap7A15 ARG 27 HD2 0.03 -0.02 0.03 -0.04 3.22 3.23 1ap7A15 ARG 27 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 1ap7A15 ARG 28 H 0.03 0.37 -0.10 -0.55 8.46 8.21 1ap7A15 ARG 28 HA 0.02 0.08 0.25 -0.75 4.34 3.93 1ap7A15 ARG 28 HB2 0.01 0.24 0.18 -0.04 1.90 2.28 1ap7A15 ARG 28 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.67 1ap7A15 ARG 28 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1ap7A15 ARG 28 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1ap7A15 ARG 28 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1ap7A15 ARG 28 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1ap7A15 LEU 29 H 0.02 0.63 -0.48 -0.55 8.37 7.99 1ap7A15 LEU 29 HA 0.01 0.05 0.50 -0.75 4.35 4.15 1ap7A15 LEU 29 HB2 0.00 0.21 0.17 -0.04 1.64 1.98 1ap7A15 LEU 29 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.49 1ap7A15 LEU 29 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1ap7A15 LEU 29 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 1ap7A15 LEU 29 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1ap7A15 LEU 30 H 0.01 0.41 0.09 -0.55 8.37 8.33 1ap7A15 LEU 30 HA -0.00 -0.21 0.55 -0.75 4.35 3.93 1ap7A15 LEU 30 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 1ap7A15 LEU 30 HB3 -0.03 0.06 0.17 -0.04 1.64 1.80 1ap7A15 LEU 30 HG -0.09 0.06 -0.29 -0.04 1.64 1.27 1ap7A15 LEU 30 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.74 1ap7A15 LEU 30 HD23 -0.10 0.06 -0.15 -0.04 0.89 0.65 1ap7A15 HIS 31 H 0.08 0.23 0.06 -0.55 8.41 8.24 1ap7A15 HIS 31 HA -0.02 0.08 0.45 -0.75 4.63 4.39 1ap7A15 HIS 31 HB2 -0.02 -0.19 0.23 -0.04 3.26 3.24 1ap7A15 HIS 31 HB3 -0.01 -0.04 -0.09 -0.04 3.20 3.02 1ap7A15 HIS 31 HD2 -0.01 -0.09 -0.00 -0.04 6.97 6.82 1ap7A15 HIS 31 HE1 -0.02 0.02 0.01 -0.04 7.75 7.72 1ap7A15 ARG 32 H 0.06 -0.03 -1.12 -0.55 8.46 6.82 1ap7A15 ARG 32 HA 0.01 0.15 0.82 -0.75 4.34 4.57 1ap7A15 ARG 32 HB2 0.02 -0.14 -0.03 -0.04 1.90 1.70 1ap7A15 ARG 32 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 1ap7A15 ARG 32 HG2 -0.02 0.06 0.08 -0.04 1.67 1.74 1ap7A15 ARG 32 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.49 1ap7A15 ARG 32 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 1ap7A15 ARG 32 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1ap7A15 GLU 33 H 0.02 0.46 0.28 -0.55 8.60 8.82 1ap7A15 GLU 33 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1ap7A15 GLU 33 HB2 0.01 -0.07 0.18 -0.04 2.09 2.17 1ap7A15 GLU 33 HB3 0.01 0.13 0.16 -0.04 1.99 2.25 1ap7A15 GLU 33 HG2 0.01 0.09 0.11 -0.04 2.34 2.50 1ap7A15 GLU 33 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 1ap7A15 LEU 34 H 0.02 0.03 -0.72 -0.55 8.37 7.16 1ap7A15 LEU 34 HA 0.00 0.21 0.36 -0.75 4.35 4.16 1ap7A15 LEU 34 HB2 0.01 0.10 -0.28 -0.04 1.64 1.42 1ap7A15 LEU 34 HB3 0.00 -0.02 0.26 -0.04 1.64 1.84 1ap7A15 LEU 34 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 1ap7A15 LEU 34 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1ap7A15 LEU 34 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 1ap7A15 VAL 35 H -0.00 0.06 0.07 -0.55 8.24 7.82 1ap7A15 VAL 35 HA 0.03 0.19 0.79 -0.75 4.13 4.38 1ap7A15 VAL 35 HB 0.02 -0.00 -0.02 -0.04 2.12 2.08 1ap7A15 VAL 35 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1ap7A15 VAL 35 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 1ap7A15 HIS 36 H 0.11 0.08 0.12 -0.55 8.41 8.18 1ap7A15 HIS 36 HA -0.01 0.23 0.52 -0.75 4.63 4.61 1ap7A15 HIS 36 HB2 -0.01 0.02 0.12 -0.04 3.26 3.35 1ap7A15 HIS 36 HB3 -0.01 -0.05 -0.03 -0.04 3.20 3.06 1ap7A15 HIS 36 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 1ap7A15 HIS 36 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1ap7A15 PRO 37 HA 0.00 0.04 0.42 -0.51 4.44 4.39 1ap7A15 PRO 37 HB2 -0.02 -0.07 0.08 -0.04 2.28 2.23 1ap7A15 PRO 37 HB3 -0.05 0.10 0.12 -0.04 2.02 2.15 1ap7A15 PRO 37 HG2 -0.05 0.05 -0.09 -0.04 2.03 1.90 1ap7A15 PRO 37 HG3 -0.11 0.10 -0.03 -0.04 2.03 1.95 1ap7A15 PRO 37 HD2 -0.46 0.08 0.18 -0.04 3.68 3.44 1ap7A15 PRO 37 HD3 -0.19 0.34 0.25 -0.04 3.65 4.01 1ap7A15 ASP 38 H 0.32 0.08 -0.71 -0.55 8.40 7.55 1ap7A15 ASP 38 HA 0.05 0.11 0.92 -0.75 4.63 4.96 1ap7A15 ASP 38 HB2 0.02 0.04 0.19 -0.04 2.71 2.92 1ap7A15 ASP 38 HB3 0.22 0.01 0.00 -0.04 2.70 2.89 1ap7A15 ALA 39 H 0.03 0.05 -0.28 -0.55 8.40 7.66 1ap7A15 ALA 39 HA -0.01 0.35 0.86 -0.75 4.34 4.79 1ap7A15 ALA 39 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1ap7A15 LEU 40 H 0.00 0.29 0.15 -0.55 8.37 8.26 1ap7A15 LEU 40 HA 0.01 0.48 0.80 -0.75 4.35 4.89 1ap7A15 LEU 40 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 1ap7A15 LEU 40 HB3 0.02 -0.17 0.09 -0.04 1.64 1.54 1ap7A15 LEU 40 HG 0.01 0.20 -0.29 -0.04 1.64 1.51 1ap7A15 LEU 40 HD13 -0.00 0.02 -0.29 -0.04 0.93 0.62 1ap7A15 LEU 40 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 1ap7A15 ASN 41 H 0.05 0.25 0.20 -0.55 8.53 8.47 1ap7A15 ASN 41 HA 0.03 0.07 0.58 -0.75 4.76 4.69 1ap7A15 ASN 41 HB2 0.06 -0.01 0.02 -0.04 2.88 2.91 1ap7A15 ASN 41 HB3 0.04 0.15 -0.29 -0.04 2.79 2.65 1ap7A15 ASN 41 HD21 0.12 0.08 -0.11 -0.04 7.03 7.07 1ap7A15 ASN 41 HD22 0.17 0.08 -0.09 -0.04 7.74 7.86 1ap7A15 ARG 42 H 0.03 0.17 0.07 -0.55 8.46 8.18 1ap7A15 ARG 42 HA 0.01 0.04 0.28 -0.75 4.34 3.92 1ap7A15 ARG 42 HB2 -0.04 0.12 -0.01 -0.04 1.90 1.93 1ap7A15 ARG 42 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 1ap7A15 ARG 42 HG2 -0.02 0.08 0.00 -0.04 1.67 1.70 1ap7A15 ARG 42 HG3 0.02 -0.14 0.08 -0.04 1.67 1.58 1ap7A15 ARG 42 HD2 0.07 -0.23 -0.10 -0.04 3.22 2.92 1ap7A15 ARG 42 HD3 -0.12 0.14 -0.31 -0.04 3.22 2.89 1ap7A15 PHE 43 H 0.16 -0.14 -0.81 -0.55 8.34 7.00 1ap7A15 PHE 43 HA 0.00 0.13 0.44 -0.75 4.62 4.43 1ap7A15 PHE 43 HB2 0.00 -0.06 0.01 -0.04 3.15 3.06 1ap7A15 PHE 43 HB3 0.00 -0.11 -0.04 -0.04 3.06 2.88 1ap7A15 PHE 43 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 1ap7A15 PHE 43 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1ap7A15 PHE 43 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1ap7A15 GLY 44 H 0.15 0.04 0.12 -0.55 8.43 8.20 1ap7A15 GLY 44 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 1ap7A15 GLY 44 HA3 0.09 0.25 0.87 -0.51 4.01 4.71 1ap7A15 LYS 45 H 0.06 -0.12 0.09 -0.55 8.42 7.89 1ap7A15 LYS 45 HA -0.03 0.23 0.80 -0.75 4.32 4.57 1ap7A15 LYS 45 HB2 -0.07 0.00 -0.03 -0.04 1.87 1.73 1ap7A15 LYS 45 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.67 1ap7A15 LYS 45 HG2 -0.20 0.06 -0.14 -0.04 1.46 1.14 1ap7A15 LYS 45 HG3 -0.17 -0.09 -0.29 -0.04 1.46 0.87 1ap7A15 LYS 45 HD2 -1.18 0.01 -0.10 -0.04 1.69 0.37 1ap7A15 LYS 45 HD3 -0.29 -0.01 -0.08 -0.04 1.68 1.25 1ap7A15 LYS 45 HE2 -0.22 0.01 -0.15 -0.04 2.99 2.59 1ap7A15 LYS 45 HE3 -0.37 0.02 -0.10 -0.04 2.99 2.50 1ap7A15 THR 46 H -0.03 0.07 0.13 -0.55 8.28 7.90 1ap7A15 THR 46 HA -0.00 0.54 0.74 -0.75 4.39 4.91 1ap7A15 THR 46 HB -0.01 -0.23 0.07 -0.04 4.32 4.11 1ap7A15 THR 46 HG23 0.00 0.08 0.10 -0.04 1.22 1.36 1ap7A15 ALA 47 H -0.00 0.31 0.19 -0.55 8.40 8.35 1ap7A15 ALA 47 HA -0.02 0.07 0.34 -0.75 4.34 3.98 1ap7A15 ALA 47 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1ap7A15 LEU 48 H -0.03 0.16 0.01 -0.55 8.37 7.97 1ap7A15 LEU 48 HA -0.10 0.12 0.36 -0.75 4.35 3.98 1ap7A15 LEU 48 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 1ap7A15 LEU 48 HB3 -0.03 0.07 -0.07 -0.04 1.64 1.57 1ap7A15 LEU 48 HG -0.07 -0.03 -0.04 -0.04 1.64 1.46 1ap7A15 LEU 48 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1ap7A15 LEU 48 HD23 -0.12 0.02 0.02 -0.04 0.89 0.76 1ap7A15 GLN 49 H -0.02 -0.07 -0.45 -0.55 8.47 7.38 1ap7A15 GLN 49 HA 0.01 0.05 0.30 -0.75 4.36 3.96 1ap7A15 GLN 49 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.10 1ap7A15 GLN 49 HB3 -0.03 0.02 0.11 -0.04 2.02 2.09 1ap7A15 GLN 49 HG2 -0.06 -0.09 -0.06 -0.04 2.40 2.14 1ap7A15 GLN 49 HG3 -0.05 0.11 -0.37 -0.04 2.39 2.04 1ap7A15 GLN 49 HE21 0.00 0.41 0.30 -0.04 6.97 7.64 1ap7A15 GLN 49 HE22 0.01 -0.03 -0.16 -0.04 7.69 7.46 1ap7A15 VAL 50 H -0.04 0.40 -0.15 -0.55 8.24 7.90 1ap7A15 VAL 50 HA -0.03 0.05 0.32 -0.75 4.13 3.71 1ap7A15 VAL 50 HB -0.06 -0.11 -0.01 -0.04 2.12 1.89 1ap7A15 VAL 50 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1ap7A15 VAL 50 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.81 1ap7A15 MET 51 H -0.07 0.18 -0.63 -0.55 8.47 7.40 1ap7A15 MET 51 HA -0.10 -0.12 0.12 -0.75 4.52 3.66 1ap7A15 MET 51 HB2 -0.12 0.06 0.03 -0.04 2.15 2.07 1ap7A15 MET 51 HB3 -0.23 0.26 0.10 -0.04 2.03 2.12 1ap7A15 MET 51 HG2 -0.24 0.19 -0.26 -0.04 2.63 2.29 1ap7A15 MET 51 HG3 -0.16 -0.12 -0.16 -0.04 2.56 2.08 1ap7A15 MET 51 HE3 -1.06 0.04 -0.24 -0.04 2.10 0.80 1ap7A15 MET 52 H -0.10 0.09 0.35 -0.55 8.47 8.27 1ap7A15 MET 52 HA -0.00 0.06 0.49 -0.75 4.52 4.31 1ap7A15 MET 52 HB2 -0.10 -0.07 0.09 -0.04 2.15 2.03 1ap7A15 MET 52 HB3 -0.06 0.23 0.26 -0.04 2.03 2.43 1ap7A15 MET 52 HG2 -0.12 -0.01 -0.02 -0.04 2.63 2.45 1ap7A15 MET 52 HG3 -0.20 -0.43 -0.22 -0.04 2.56 1.66 1ap7A15 MET 52 HE3 -0.08 -0.08 0.09 -0.04 2.10 1.98 1ap7A15 PHE 53 H 0.16 0.19 0.07 -0.55 8.34 8.21 1ap7A15 PHE 53 HA -0.20 0.11 0.40 -0.75 4.62 4.18 1ap7A15 PHE 53 HB2 -0.23 0.04 0.08 -0.04 3.15 3.00 1ap7A15 PHE 53 HB3 -0.09 -0.12 0.08 -0.04 3.06 2.89 1ap7A15 PHE 53 HD2 -0.05 -0.06 -0.21 -0.04 7.28 6.91 1ap7A15 PHE 53 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 1ap7A15 PHE 53 HZ 0.01 -0.27 -0.03 -0.04 7.32 6.99 1ap7A15 GLY 54 H -0.29 0.47 -0.72 -0.55 8.43 7.33 1ap7A15 GLY 54 HA2 -0.53 0.16 0.64 -0.51 4.01 3.77 1ap7A15 GLY 54 HA3 -0.23 0.09 0.29 -0.51 4.01 3.66 1ap7A15 SER 55 H -0.11 0.18 0.10 -0.55 8.46 8.08 1ap7A15 SER 55 HA -0.01 0.29 0.87 -0.75 4.49 4.89 1ap7A15 SER 55 HB2 -0.04 -0.15 0.12 -0.04 3.95 3.83 1ap7A15 SER 55 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.94 1ap7A15 PRO 56 HA -0.02 0.05 0.31 -0.51 4.44 4.26 1ap7A15 PRO 56 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.21 1ap7A15 PRO 56 HB3 -0.01 0.15 -0.05 -0.04 2.02 2.07 1ap7A15 PRO 56 HG2 0.01 0.09 0.00 -0.04 2.03 2.09 1ap7A15 PRO 56 HG3 0.02 -0.07 -0.25 -0.04 2.03 1.68 1ap7A15 PRO 56 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1ap7A15 PRO 56 HD3 0.02 0.50 0.26 -0.04 3.65 4.39 1ap7A15 ALA 57 H -0.01 0.04 -0.68 -0.55 8.40 7.20 1ap7A15 ALA 57 HA 0.00 0.14 0.39 -0.75 4.34 4.12 1ap7A15 ALA 57 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1ap7A15 VAL 58 H -0.05 0.35 -0.09 -0.55 8.24 7.90 1ap7A15 VAL 58 HA -0.05 0.01 0.34 -0.75 4.13 3.67 1ap7A15 VAL 58 HB -0.06 -0.15 0.01 -0.04 2.12 1.87 1ap7A15 VAL 58 HG13 -0.12 -0.01 0.11 -0.04 0.97 0.91 1ap7A15 VAL 58 HG23 -0.10 0.07 -0.03 -0.04 0.95 0.85 1ap7A15 ALA 59 H -0.08 0.21 -0.38 -0.55 8.40 7.61 1ap7A15 ALA 59 HA -0.12 0.06 0.37 -0.75 4.34 3.90 1ap7A15 ALA 59 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1ap7A15 LEU 60 H 0.01 0.45 -0.10 -0.55 8.37 8.18 1ap7A15 LEU 60 HA 0.18 0.09 0.32 -0.75 4.35 4.19 1ap7A15 LEU 60 HB2 0.09 0.03 0.09 -0.04 1.64 1.82 1ap7A15 LEU 60 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 1ap7A15 LEU 60 HG 0.27 0.03 -0.00 -0.04 1.64 1.90 1ap7A15 LEU 60 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 1ap7A15 LEU 60 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 1ap7A15 GLU 61 H -0.03 0.67 -0.12 -0.55 8.60 8.57 1ap7A15 GLU 61 HA -0.14 0.08 0.35 -0.75 4.29 3.82 1ap7A15 GLU 61 HB2 -0.04 0.20 0.05 -0.04 2.09 2.26 1ap7A15 GLU 61 HB3 -0.07 -0.03 -0.10 -0.04 1.99 1.74 1ap7A15 GLU 61 HG2 -0.10 0.04 -0.02 -0.04 2.34 2.22 1ap7A15 GLU 61 HG3 -0.00 -0.13 -0.17 -0.04 2.34 1.99 1ap7A15 LEU 62 H -0.08 0.62 -0.18 -0.55 8.37 8.18 1ap7A15 LEU 62 HA -0.09 0.01 0.41 -0.75 4.35 3.93 1ap7A15 LEU 62 HB2 -0.09 0.25 0.22 -0.04 1.64 1.99 1ap7A15 LEU 62 HB3 -0.08 -0.09 -0.03 -0.04 1.64 1.40 1ap7A15 LEU 62 HG -0.07 -0.00 0.04 -0.04 1.64 1.56 1ap7A15 LEU 62 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.60 1ap7A15 LEU 62 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.74 1ap7A15 LEU 63 H -0.07 0.63 -0.02 -0.55 8.37 8.36 1ap7A15 LEU 63 HA -0.08 -0.13 0.38 -0.75 4.35 3.77 1ap7A15 LEU 63 HB2 -0.03 0.24 0.13 -0.04 1.64 1.94 1ap7A15 LEU 63 HB3 -0.21 0.08 -0.11 -0.04 1.64 1.36 1ap7A15 LEU 63 HG -0.03 -0.13 -0.08 -0.04 1.64 1.35 1ap7A15 LEU 63 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.91 1ap7A15 LEU 63 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.71 1ap7A15 LYS 64 H -0.13 0.34 -0.58 -0.55 8.42 7.49 1ap7A15 LYS 64 HA -0.18 -0.00 0.33 -0.75 4.32 3.72 1ap7A15 LYS 64 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 1ap7A15 LYS 64 HB3 -0.16 0.04 0.15 -0.04 1.79 1.79 1ap7A15 LYS 64 HG2 -0.17 -0.01 -0.12 -0.04 1.46 1.12 1ap7A15 LYS 64 HG3 -0.10 -0.00 0.12 -0.04 1.46 1.44 1ap7A15 LYS 64 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1ap7A15 LYS 64 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 1ap7A15 LYS 64 HE2 -0.14 -0.01 -0.08 -0.04 2.99 2.72 1ap7A15 LYS 64 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.82 1ap7A15 GLN 65 H -0.12 0.27 -0.68 -0.55 8.47 7.40 1ap7A15 GLN 65 HA -0.11 0.07 0.55 -0.75 4.36 4.12 1ap7A15 GLN 65 HB2 -0.11 0.17 0.21 -0.04 2.15 2.37 1ap7A15 GLN 65 HB3 -0.09 -0.17 0.12 -0.04 2.02 1.84 1ap7A15 GLN 65 HG2 -0.11 0.00 0.01 -0.04 2.40 2.25 1ap7A15 GLN 65 HG3 -0.10 -0.05 0.03 -0.04 2.39 2.23 1ap7A15 GLN 65 HE21 -0.11 -0.06 -0.21 -0.04 6.97 6.54 1ap7A15 GLN 65 HE22 -0.09 -0.02 -0.08 -0.04 7.69 7.45 1ap7A15 GLY 66 H -0.08 -0.03 0.11 -0.55 8.43 7.89 1ap7A15 GLY 66 HA2 -0.06 0.12 0.27 -0.51 4.01 3.83 1ap7A15 GLY 66 HA3 -0.06 0.08 0.62 -0.51 4.01 4.14 1ap7A15 ALA 67 H -0.06 0.05 0.16 -0.55 8.40 8.01 1ap7A15 ALA 67 HA -0.02 0.12 0.51 -0.75 4.34 4.20 1ap7A15 ALA 67 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.42 1ap7A15 SER 68 H -0.01 0.09 0.11 -0.55 8.46 8.11 1ap7A15 SER 68 HA 0.00 0.34 0.94 -0.75 4.49 5.02 1ap7A15 SER 68 HB2 0.01 -0.08 0.07 -0.04 3.95 3.90 1ap7A15 SER 68 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 1ap7A15 PRO 69 HA 0.04 0.09 0.44 -0.51 4.44 4.50 1ap7A15 PRO 69 HB2 0.05 -0.19 0.10 -0.04 2.28 2.19 1ap7A15 PRO 69 HB3 0.04 0.13 0.01 -0.04 2.02 2.17 1ap7A15 PRO 69 HG2 0.03 -0.04 0.09 -0.04 2.03 2.06 1ap7A15 PRO 69 HG3 0.02 0.25 0.02 -0.04 2.03 2.29 1ap7A15 PRO 69 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1ap7A15 PRO 69 HD3 0.00 0.29 0.08 -0.04 3.65 3.99 1ap7A15 ASN 70 H 0.03 0.17 -0.29 -0.55 8.53 7.89 1ap7A15 ASN 70 HA 0.05 0.16 0.94 -0.75 4.76 5.15 1ap7A15 ASN 70 HB2 0.02 0.04 0.22 -0.04 2.88 3.12 1ap7A15 ASN 70 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 1ap7A15 ASN 70 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 1ap7A15 ASN 70 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 1ap7A15 VAL 71 H 0.04 0.22 -0.08 -0.55 8.24 7.88 1ap7A15 VAL 71 HA 0.01 0.22 0.94 -0.75 4.13 4.55 1ap7A15 VAL 71 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1ap7A15 VAL 71 HG13 0.01 0.05 -0.14 -0.04 0.97 0.85 1ap7A15 VAL 71 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1ap7A15 GLN 72 H -0.00 0.27 0.20 -0.55 8.47 8.39 1ap7A15 GLN 72 HA -0.03 0.23 0.76 -0.75 4.36 4.57 1ap7A15 GLN 72 HB2 -0.02 0.06 -0.03 -0.04 2.15 2.12 1ap7A15 GLN 72 HB3 -0.04 -0.24 0.07 -0.04 2.02 1.77 1ap7A15 GLN 72 HG2 -0.02 0.05 -0.38 -0.04 2.40 2.00 1ap7A15 GLN 72 HG3 -0.00 0.02 -0.40 -0.04 2.39 1.97 1ap7A15 GLN 72 HE21 -0.00 -0.03 -0.16 -0.04 6.97 6.74 1ap7A15 GLN 72 HE22 -0.00 0.08 -0.07 -0.04 7.69 7.66 1ap7A15 ASP 73 H -0.05 0.02 0.08 -0.55 8.40 7.91 1ap7A15 ASP 73 HA -0.02 0.30 0.94 -0.75 4.63 5.09 1ap7A15 ASP 73 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.72 1ap7A15 ASP 73 HB3 -0.07 -0.03 -0.04 -0.04 2.70 2.53 1ap7A15 ALA 74 H -0.01 0.22 -0.18 -0.55 8.40 7.87 1ap7A15 ALA 74 HA -0.01 0.03 0.26 -0.75 4.34 3.86 1ap7A15 ALA 74 HB3 0.00 0.04 0.02 -0.04 1.41 1.42 1ap7A15 SER 75 H -0.03 -0.32 -0.51 -0.55 8.46 7.06 1ap7A15 SER 75 HA -0.01 0.20 0.64 -0.75 4.49 4.55 1ap7A15 SER 75 HB2 -0.04 -0.17 -0.09 -0.04 3.95 3.61 1ap7A15 SER 75 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1ap7A15 GLY 76 H -0.06 -0.19 -0.00 -0.55 8.43 7.64 1ap7A15 GLY 76 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.67 1ap7A15 GLY 76 HA3 -0.07 0.32 0.89 -0.51 4.01 4.64 1ap7A15 THR 77 H -0.12 -0.02 0.06 -0.55 8.28 7.65 1ap7A15 THR 77 HA -0.49 0.03 0.54 -0.75 4.39 3.71 1ap7A15 THR 77 HB -0.06 0.05 -0.02 -0.04 4.32 4.25 1ap7A15 THR 77 HG23 -0.09 0.08 0.05 -0.04 1.22 1.22 1ap7A15 SER 78 H -0.20 0.07 0.12 -0.55 8.46 7.90 1ap7A15 SER 78 HA 0.04 0.33 0.91 -0.75 4.49 5.01 1ap7A15 SER 78 HB2 0.18 -0.12 0.12 -0.04 3.95 4.09 1ap7A15 SER 78 HB3 0.08 0.09 0.28 -0.04 3.93 4.34 1ap7A15 PRO 79 HA 0.37 0.19 0.37 -0.51 4.44 4.86 1ap7A15 PRO 79 HB2 0.26 0.00 0.01 -0.04 2.28 2.51 1ap7A15 PRO 79 HB3 0.26 0.19 0.05 -0.04 2.02 2.48 1ap7A15 PRO 79 HG2 0.07 0.05 -0.00 -0.04 2.03 2.11 1ap7A15 PRO 79 HG3 0.06 0.17 -0.14 -0.04 2.03 2.09 1ap7A15 PRO 79 HD2 0.10 0.16 0.24 -0.04 3.68 4.15 1ap7A15 PRO 79 HD3 0.07 0.12 0.22 -0.04 3.65 4.01 1ap7A15 VAL 80 H 0.18 0.18 -0.26 -0.55 8.24 7.79 1ap7A15 VAL 80 HA 0.06 0.08 0.27 -0.75 4.13 3.79 1ap7A15 VAL 80 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 1ap7A15 VAL 80 HG13 0.09 0.02 -0.23 -0.04 0.97 0.82 1ap7A15 VAL 80 HG23 -0.01 0.05 -0.07 -0.04 0.95 0.88 1ap7A15 HIS 81 H 0.24 0.22 -0.39 -0.55 8.41 7.93 1ap7A15 HIS 81 HA -0.01 0.08 0.49 -0.75 4.63 4.44 1ap7A15 HIS 81 HB2 0.01 0.18 0.20 -0.04 3.26 3.61 1ap7A15 HIS 81 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 1ap7A15 HIS 81 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 1ap7A15 HIS 81 HE1 0.02 -0.02 -0.23 -0.04 7.75 7.47 1ap7A15 ASP 82 H 0.09 0.40 -0.01 -0.55 8.40 8.34 1ap7A15 ASP 82 HA -0.00 0.01 0.35 -0.75 4.63 4.23 1ap7A15 ASP 82 HB2 0.08 0.08 0.05 -0.04 2.71 2.87 1ap7A15 ASP 82 HB3 0.00 0.07 -0.08 -0.04 2.70 2.66 1ap7A15 ALA 83 H -0.49 0.65 -0.21 -0.55 8.40 7.81 1ap7A15 ALA 83 HA -0.90 -0.01 0.23 -0.75 4.34 2.90 1ap7A15 ALA 83 HB3 -1.11 0.09 -0.02 -0.04 1.41 0.33 1ap7A15 ALA 84 H -0.18 0.37 -0.77 -0.55 8.40 7.28 1ap7A15 ALA 84 HA -0.10 -0.03 0.47 -0.75 4.34 3.93 1ap7A15 ALA 84 HB3 -0.04 0.04 0.18 -0.04 1.41 1.55 1ap7A15 ARG 85 H -0.03 0.39 0.10 -0.55 8.46 8.37 1ap7A15 ARG 85 HA 0.13 0.05 0.46 -0.75 4.34 4.22 1ap7A15 ARG 85 HB2 0.04 0.04 0.01 -0.04 1.90 1.94 1ap7A15 ARG 85 HB3 0.07 0.03 0.04 -0.04 1.80 1.90 1ap7A15 ARG 85 HG2 0.05 -0.07 -0.08 -0.04 1.67 1.53 1ap7A15 ARG 85 HG3 0.04 0.10 0.06 -0.04 1.67 1.83 1ap7A15 ARG 85 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 1ap7A15 ARG 85 HD3 0.05 0.03 -0.03 -0.04 3.22 3.22 1ap7A15 THR 86 H -0.08 0.80 -0.13 -0.55 8.28 8.33 1ap7A15 THR 86 HA 0.04 0.05 0.37 -0.75 4.39 4.09 1ap7A15 THR 86 HB 0.27 -0.05 -0.01 -0.04 4.32 4.48 1ap7A15 THR 86 HG23 0.03 -0.06 -0.08 -0.04 1.22 1.07 1ap7A15 GLY 87 H -0.42 0.19 -0.98 -0.55 8.43 6.68 1ap7A15 GLY 87 HA2 -0.98 -0.07 0.37 -0.51 4.01 2.81 1ap7A15 GLY 87 HA3 -0.93 0.04 0.35 -0.51 4.01 2.96 1ap7A15 PHE 88 H -0.20 0.33 -0.01 -0.55 8.34 7.91 1ap7A15 PHE 88 HA -0.09 0.14 0.71 -0.75 4.62 4.63 1ap7A15 PHE 88 HB2 -0.12 -0.01 -0.08 -0.04 3.15 2.90 1ap7A15 PHE 88 HB3 0.06 -0.10 0.30 -0.04 3.06 3.27 1ap7A15 PHE 88 HD2 -0.02 -0.16 -0.04 -0.04 7.28 7.02 1ap7A15 PHE 88 HE2 0.01 -0.05 0.05 -0.04 7.38 7.35 1ap7A15 PHE 88 HZ 0.02 -0.05 0.01 -0.04 7.32 7.25 1ap7A15 LEU 89 H -0.13 0.21 0.03 -0.55 8.37 7.93 1ap7A15 LEU 89 HA -0.21 0.08 0.34 -0.75 4.35 3.81 1ap7A15 LEU 89 HB2 -0.15 -0.07 0.05 -0.04 1.64 1.43 1ap7A15 LEU 89 HB3 -0.18 0.07 -0.07 -0.04 1.64 1.41 1ap7A15 LEU 89 HG -0.20 0.08 -0.34 -0.04 1.64 1.14 1ap7A15 LEU 89 HD13 -0.89 0.00 0.02 -0.04 0.93 0.03 1ap7A15 LEU 89 HD23 -0.31 0.00 0.00 -0.04 0.89 0.55 1ap7A15 ASP 90 H 0.02 0.05 -0.57 -0.55 8.40 7.35 1ap7A15 ASP 90 HA -0.05 0.12 0.41 -0.75 4.63 4.36 1ap7A15 ASP 90 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1ap7A15 ASP 90 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 1ap7A15 THR 91 H 0.13 0.30 -0.00 -0.55 8.28 8.15 1ap7A15 THR 91 HA 0.02 -0.01 0.43 -0.75 4.39 4.08 1ap7A15 THR 91 HB 0.11 0.17 -0.13 -0.04 4.32 4.43 1ap7A15 THR 91 HG23 -0.15 -0.00 -0.16 -0.04 1.22 0.87 1ap7A15 LEU 92 H 0.13 0.46 -0.42 -0.55 8.37 8.00 1ap7A15 LEU 92 HA 0.45 0.05 0.39 -0.75 4.35 4.48 1ap7A15 LEU 92 HB2 -0.06 0.03 -0.08 -0.04 1.64 1.49 1ap7A15 LEU 92 HB3 -0.06 -0.12 0.00 -0.04 1.64 1.41 1ap7A15 LEU 92 HG 0.02 -0.03 -0.16 -0.04 1.64 1.43 1ap7A15 LEU 92 HD13 -0.10 0.01 -0.33 -0.04 0.93 0.46 1ap7A15 LEU 92 HD23 0.04 -0.02 -0.36 -0.04 0.89 0.51 1ap7A15 LYS 93 H -0.15 0.59 -0.09 -0.55 8.42 8.21 1ap7A15 LYS 93 HA 0.05 0.01 0.35 -0.75 4.32 3.97 1ap7A15 LYS 93 HB2 -0.29 -0.02 0.11 -0.04 1.87 1.63 1ap7A15 LYS 93 HB3 -0.61 0.21 0.24 -0.04 1.79 1.59 1ap7A15 LYS 93 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.23 1ap7A15 LYS 93 HG3 -0.08 -0.05 -0.11 -0.04 1.46 1.18 1ap7A15 LYS 93 HD2 -0.15 0.20 0.33 -0.04 1.69 2.04 1ap7A15 LYS 93 HD3 -0.09 -0.10 0.04 -0.04 1.68 1.50 1ap7A15 LYS 93 HE2 -0.47 -0.01 0.04 -0.04 2.99 2.51 1ap7A15 LYS 93 HE3 -0.19 -0.12 -0.08 -0.04 2.99 2.55 1ap7A15 VAL 94 H -0.02 0.23 -0.65 -0.55 8.24 7.25 1ap7A15 VAL 94 HA -0.17 0.08 0.36 -0.75 4.13 3.64 1ap7A15 VAL 94 HB 0.00 0.10 0.15 -0.04 2.12 2.34 1ap7A15 VAL 94 HG13 0.02 0.04 -0.13 -0.04 0.97 0.87 1ap7A15 VAL 94 HG23 -0.03 0.00 0.08 -0.04 0.95 0.97 1ap7A15 LEU 95 H 0.06 0.40 -0.05 -0.55 8.37 8.24 1ap7A15 LEU 95 HA 0.27 0.11 0.40 -0.75 4.35 4.38 1ap7A15 LEU 95 HB2 0.09 -0.04 0.00 -0.04 1.64 1.65 1ap7A15 LEU 95 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1ap7A15 LEU 95 HG 0.22 0.17 0.15 -0.04 1.64 2.14 1ap7A15 LEU 95 HD13 0.28 -0.02 -0.20 -0.04 0.93 0.95 1ap7A15 LEU 95 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1ap7A15 VAL 96 H 0.11 0.61 -0.24 -0.55 8.24 8.18 1ap7A15 VAL 96 HA 0.12 -0.03 0.48 -0.75 4.13 3.95 1ap7A15 VAL 96 HB 0.21 0.01 -0.05 -0.04 2.12 2.25 1ap7A15 VAL 96 HG13 0.25 -0.01 -0.15 -0.04 0.97 1.03 1ap7A15 VAL 96 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1ap7A15 GLU 97 H 0.06 0.78 -0.08 -0.55 8.60 8.81 1ap7A15 GLU 97 HA 0.08 0.02 0.45 -0.75 4.29 4.08 1ap7A15 GLU 97 HB2 0.03 -0.09 0.09 -0.04 2.09 2.08 1ap7A15 GLU 97 HB3 0.11 -0.03 0.19 -0.04 1.99 2.21 1ap7A15 GLU 97 HG2 -0.14 -0.14 -0.06 -0.04 2.34 1.96 1ap7A15 GLU 97 HG3 -0.17 0.04 0.15 -0.04 2.34 2.32 1ap7A15 HIS 98 H -0.03 0.24 -0.50 -0.55 8.41 7.57 1ap7A15 HIS 98 HA 0.03 0.02 0.34 -0.75 4.63 4.26 1ap7A15 HIS 98 HB2 0.03 0.08 0.03 -0.04 3.26 3.36 1ap7A15 HIS 98 HB3 0.01 -0.03 -0.07 -0.04 3.20 3.07 1ap7A15 HIS 98 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 1ap7A15 HIS 98 HE1 -0.01 -0.17 -0.08 -0.04 7.75 7.45 1ap7A15 GLY 99 H 0.11 0.14 -0.54 -0.55 8.43 7.58 1ap7A15 GLY 99 HA2 0.05 0.05 0.21 -0.51 4.01 3.81 1ap7A15 GLY 99 HA3 0.06 0.17 0.91 -0.51 4.01 4.64 1ap7A15 ALA 100 H 0.07 0.30 0.21 -0.55 8.40 8.43 1ap7A15 ALA 100 HA 0.05 0.08 0.75 -0.75 4.34 4.47 1ap7A15 ALA 100 HB3 0.09 0.01 0.00 -0.04 1.41 1.46 1ap7A15 ASP 101 H 0.04 0.12 0.00 -0.55 8.40 8.02 1ap7A15 ASP 101 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1ap7A15 ASP 101 HB2 0.03 -0.08 0.08 -0.04 2.71 2.70 1ap7A15 ASP 101 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 1ap7A15 VAL 102 H -0.01 0.48 0.42 -0.55 8.24 8.59 1ap7A15 VAL 102 HA -0.03 0.04 0.57 -0.75 4.13 3.95 1ap7A15 VAL 102 HB -0.02 -0.08 0.08 -0.04 2.12 2.06 1ap7A15 VAL 102 HG13 0.04 0.03 -0.01 -0.04 0.97 0.99 1ap7A15 VAL 102 HG23 -0.05 -0.05 -0.22 -0.04 0.95 0.59 1ap7A15 ASN 103 H -0.04 0.05 -0.55 -0.55 8.53 7.44 1ap7A15 ASN 103 HA -0.08 0.18 0.88 -0.75 4.76 4.99 1ap7A15 ASN 103 HB2 -0.14 0.03 0.17 -0.04 2.88 2.90 1ap7A15 ASN 103 HB3 -0.17 -0.01 0.19 -0.04 2.79 2.76 1ap7A15 ASN 103 HD21 -0.07 0.00 0.05 -0.04 7.03 6.97 1ap7A15 ASN 103 HD22 -0.04 0.17 0.05 -0.04 7.74 7.88 1ap7A15 ALA 104 H -0.06 0.21 -0.24 -0.55 8.40 7.76 1ap7A15 ALA 104 HA 0.03 0.20 0.87 -0.75 4.34 4.69 1ap7A15 ALA 104 HB3 0.14 0.02 -0.02 -0.04 1.41 1.52 1ap7A15 LEU 105 H 0.11 0.26 0.12 -0.55 8.37 8.30 1ap7A15 LEU 105 HA 0.27 0.20 0.81 -0.75 4.35 4.87 1ap7A15 LEU 105 HB2 0.08 0.07 -0.09 -0.04 1.64 1.66 1ap7A15 LEU 105 HB3 0.09 -0.25 -0.17 -0.04 1.64 1.27 1ap7A15 LEU 105 HG 0.14 0.09 -0.08 -0.04 1.64 1.74 1ap7A15 LEU 105 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 1ap7A15 LEU 105 HD23 0.10 0.10 -0.76 -0.04 0.89 0.30 1ap7A15 ASP 106 H 0.13 -0.01 0.09 -0.55 8.40 8.07 1ap7A15 ASP 106 HA 0.00 0.17 0.63 -0.75 4.63 4.68 1ap7A15 ASP 106 HB2 -0.10 0.09 0.16 -0.04 2.71 2.83 1ap7A15 ASP 106 HB3 -0.25 0.05 -0.02 -0.04 2.70 2.44 1ap7A15 SER 107 H 0.02 0.06 0.18 -0.55 8.46 8.18 1ap7A15 SER 107 HA -0.00 0.16 0.41 -0.75 4.49 4.31 1ap7A15 SER 107 HB2 0.04 0.07 -0.03 -0.04 3.95 3.98 1ap7A15 SER 107 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1ap7A15 THR 108 H 0.04 -0.13 -0.23 -0.55 8.28 7.42 1ap7A15 THR 108 HA 0.00 0.23 0.42 -0.75 4.39 4.28 1ap7A15 THR 108 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 1ap7A15 THR 108 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1ap7A15 GLY 109 H 0.02 0.24 -0.17 -0.55 8.43 7.97 1ap7A15 GLY 109 HA2 0.03 0.02 0.22 -0.51 4.01 3.77 1ap7A15 GLY 109 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1ap7A15 SER 110 H 0.03 -0.07 -0.36 -0.55 8.46 7.52 1ap7A15 SER 110 HA -0.21 0.10 0.85 -0.75 4.49 4.48 1ap7A15 SER 110 HB2 0.01 -0.09 -0.03 -0.04 3.95 3.80 1ap7A15 SER 110 HB3 -0.07 0.03 -0.05 -0.04 3.93 3.79 1ap7A15 LEU 111 H -0.05 0.16 -0.11 -0.55 8.37 7.84 1ap7A15 LEU 111 HA 0.10 0.14 0.13 -0.75 4.35 3.96 1ap7A15 LEU 111 HB2 0.35 0.03 -0.01 -0.04 1.64 1.96 1ap7A15 LEU 111 HB3 0.50 -0.15 -0.04 -0.04 1.64 1.91 1ap7A15 LEU 111 HG 0.05 0.04 0.05 -0.04 1.64 1.74 1ap7A15 LEU 111 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1ap7A15 LEU 111 HD23 0.14 0.02 -0.05 -0.04 0.89 0.96 1ap7A15 PRO 112 HA -0.10 0.02 0.41 -0.51 4.44 4.26 1ap7A15 PRO 112 HB2 -0.09 0.13 0.03 -0.04 2.28 2.32 1ap7A15 PRO 112 HB3 -0.22 0.05 0.04 -0.04 2.02 1.85 1ap7A15 PRO 112 HG2 -0.16 0.12 -0.23 -0.04 2.03 1.72 1ap7A15 PRO 112 HG3 -0.52 0.05 0.04 -0.04 2.03 1.56 1ap7A15 PRO 112 HD2 -0.04 0.17 0.17 -0.04 3.68 3.95 1ap7A15 PRO 112 HD3 -0.06 0.29 -0.01 -0.04 3.65 3.82 1ap7A15 ILE 113 H 0.03 0.15 -0.47 -0.55 8.25 7.40 1ap7A15 ILE 113 HA -0.02 0.05 0.37 -0.75 4.18 3.83 1ap7A15 ILE 113 HB -0.05 0.31 -0.03 -0.04 1.89 2.08 1ap7A15 ILE 113 HG12 -0.21 -0.09 -0.32 -0.04 1.49 0.83 1ap7A15 ILE 113 HG13 -0.08 -0.11 -0.09 -0.04 1.21 0.90 1ap7A15 ILE 113 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1ap7A15 ILE 113 HD13 -0.09 0.03 -0.38 -0.04 0.88 0.39 1ap7A15 HIS 114 H 0.17 0.32 -0.31 -0.55 8.41 8.06 1ap7A15 HIS 114 HA 0.00 0.05 0.27 -0.75 4.63 4.21 1ap7A15 HIS 114 HB2 0.02 0.20 -0.15 -0.04 3.26 3.28 1ap7A15 HIS 114 HB3 0.01 -0.01 -0.09 -0.04 3.20 3.07 1ap7A15 HIS 114 HD2 -0.00 -0.02 -0.06 -0.04 6.97 6.85 1ap7A15 HIS 114 HE1 0.04 0.08 -0.16 -0.04 7.75 7.67 1ap7A15 LEU 115 H 0.09 0.32 -0.47 -0.55 8.37 7.77 1ap7A15 LEU 115 HA 0.06 0.06 0.36 -0.75 4.35 4.08 1ap7A15 LEU 115 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 1ap7A15 LEU 115 HB3 0.06 -0.02 0.03 -0.04 1.64 1.66 1ap7A15 LEU 115 HG 0.04 0.12 0.12 -0.04 1.64 1.88 1ap7A15 LEU 115 HD13 0.06 -0.04 0.06 -0.04 0.93 0.97 1ap7A15 LEU 115 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 1ap7A15 ALA 116 H 0.04 0.41 -0.13 -0.55 8.40 8.17 1ap7A15 ALA 116 HA 0.14 0.06 0.31 -0.75 4.34 4.09 1ap7A15 ALA 116 HB3 0.06 0.02 -0.00 -0.04 1.41 1.45 1ap7A15 ILE 117 H 0.00 0.51 -0.44 -0.55 8.25 7.77 1ap7A15 ILE 117 HA -0.02 -0.07 0.26 -0.75 4.18 3.59 1ap7A15 ILE 117 HB -0.01 0.27 0.06 -0.04 1.89 2.17 1ap7A15 ILE 117 HG12 -0.06 -0.07 -0.11 -0.04 1.49 1.21 1ap7A15 ILE 117 HG13 -0.07 0.21 -0.04 -0.04 1.21 1.28 1ap7A15 ILE 117 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.56 1ap7A15 ILE 117 HD13 -0.17 0.03 -0.11 -0.04 0.88 0.59 1ap7A15 ARG 118 H 0.02 0.40 -0.32 -0.55 8.46 8.00 1ap7A15 ARG 118 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1ap7A15 ARG 118 HB2 0.01 0.01 0.00 -0.04 1.90 1.88 1ap7A15 ARG 118 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 1ap7A15 ARG 118 HG2 0.04 0.01 0.09 -0.04 1.67 1.77 1ap7A15 ARG 118 HG3 0.04 -0.01 0.21 -0.04 1.67 1.87 1ap7A15 ARG 118 HD2 0.02 -0.02 0.00 -0.04 3.22 3.19 1ap7A15 ARG 118 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 1ap7A15 GLU 119 H -0.02 0.23 -0.57 -0.55 8.60 7.70 1ap7A15 GLU 119 HA -0.10 0.11 0.69 -0.75 4.29 4.23 1ap7A15 GLU 119 HB2 0.03 0.01 0.31 -0.04 2.09 2.40 1ap7A15 GLU 119 HB3 -0.67 -0.16 0.10 -0.04 1.99 1.22 1ap7A15 GLU 119 HG2 0.06 -0.00 -0.04 -0.04 2.34 2.32 1ap7A15 GLU 119 HG3 0.30 0.03 0.14 -0.04 2.34 2.77 1ap7A15 GLY 120 H -0.14 0.67 0.22 -0.55 8.43 8.64 1ap7A15 GLY 120 HA2 -0.09 0.04 0.29 -0.51 4.01 3.74 1ap7A15 GLY 120 HA3 -0.16 0.26 0.93 -0.51 4.01 4.53 1ap7A15 HIS 121 H -0.35 0.20 0.06 -0.55 8.41 7.77 1ap7A15 HIS 121 HA -0.05 0.15 0.45 -0.75 4.63 4.43 1ap7A15 HIS 121 HB2 -0.04 -0.08 0.32 -0.04 3.26 3.43 1ap7A15 HIS 121 HB3 -0.06 -0.11 0.24 -0.04 3.20 3.23 1ap7A15 HIS 121 HD2 -0.04 -0.01 0.18 -0.04 6.97 7.06 1ap7A15 HIS 121 HE1 -0.09 0.09 -0.04 -0.04 7.75 7.67 1ap7A15 SER 122 H -0.01 0.77 0.53 -0.55 8.46 9.21 1ap7A15 SER 122 HA -0.00 0.02 0.24 -0.75 4.49 3.98 1ap7A15 SER 122 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 1ap7A15 SER 122 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1ap7A15 SER 123 H 0.03 -0.02 -0.71 -0.55 8.46 7.22 1ap7A15 SER 123 HA 0.01 0.15 0.50 -0.75 4.49 4.40 1ap7A15 SER 123 HB2 -0.06 -0.02 -0.04 -0.04 3.95 3.79 1ap7A15 SER 123 HB3 -0.02 0.07 0.05 -0.04 3.93 3.99 1ap7A15 VAL 124 H 0.05 0.11 0.10 -0.55 8.24 7.94 1ap7A15 VAL 124 HA 0.07 0.08 0.52 -0.75 4.13 4.06 1ap7A15 VAL 124 HB 0.08 -0.01 0.21 -0.04 2.12 2.36 1ap7A15 VAL 124 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 1ap7A15 VAL 124 HG23 -0.17 -0.03 0.15 -0.04 0.95 0.86 1ap7A15 VAL 125 H 0.07 0.53 -0.07 -0.55 8.24 8.22 1ap7A15 VAL 125 HA 0.00 0.06 0.24 -0.75 4.13 3.68 1ap7A15 VAL 125 HB -0.02 0.07 -0.26 -0.04 2.12 1.87 1ap7A15 VAL 125 HG13 0.00 0.01 -0.45 -0.04 0.97 0.49 1ap7A15 VAL 125 HG23 0.01 -0.05 -0.54 -0.04 0.95 0.32 1ap7A15 SER 126 H -0.00 0.30 -0.37 -0.55 8.46 7.84 1ap7A15 SER 126 HA -0.12 0.08 0.31 -0.75 4.49 4.01 1ap7A15 SER 126 HB2 -0.06 -0.12 0.06 -0.04 3.95 3.79 1ap7A15 SER 126 HB3 -0.03 0.35 0.18 -0.04 3.93 4.40 1ap7A15 PHE 127 H 0.10 0.23 -0.43 -0.55 8.34 7.68 1ap7A15 PHE 127 HA -0.13 0.06 0.54 -0.75 4.62 4.34 1ap7A15 PHE 127 HB2 -0.05 0.01 0.19 -0.04 3.15 3.26 1ap7A15 PHE 127 HB3 -0.05 -0.02 0.29 -0.04 3.06 3.24 1ap7A15 PHE 127 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.15 1ap7A15 PHE 127 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.26 1ap7A15 PHE 127 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 1ap7A15 LEU 128 H 0.06 0.83 -0.13 -0.55 8.37 8.58 1ap7A15 LEU 128 HA -0.13 -0.00 0.36 -0.75 4.35 3.82 1ap7A15 LEU 128 HB2 0.04 0.23 0.05 -0.04 1.64 1.91 1ap7A15 LEU 128 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.47 1ap7A15 LEU 128 HG -0.01 -0.10 -0.32 -0.04 1.64 1.18 1ap7A15 LEU 128 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1ap7A15 LEU 128 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.83 1ap7A15 ALA 129 H -0.17 0.17 -1.06 -0.55 8.40 6.80 1ap7A15 ALA 129 HA -0.08 -0.06 0.37 -0.75 4.34 3.81 1ap7A15 ALA 129 HB3 -0.14 0.08 0.09 -0.04 1.41 1.41 1ap7A15 PRO 130 HA -0.02 0.12 0.43 -0.51 4.44 4.46 1ap7A15 PRO 130 HB2 -0.06 0.00 0.00 -0.04 2.28 2.19 1ap7A15 PRO 130 HB3 0.06 0.10 0.12 -0.04 2.02 2.25 1ap7A15 PRO 130 HG2 -0.24 -0.05 0.19 -0.04 2.03 1.88 1ap7A15 PRO 130 HG3 0.15 0.03 0.13 -0.04 2.03 2.30 1ap7A15 PRO 130 HD2 -0.26 0.16 0.05 -0.04 3.68 3.60 1ap7A15 PRO 130 HD3 -0.11 0.13 0.19 -0.04 3.65 3.82 1ap7A15 GLU 131 H -0.30 0.26 -0.03 -0.55 8.60 7.99 1ap7A15 GLU 131 HA -0.14 0.01 0.27 -0.75 4.29 3.67 1ap7A15 GLU 131 HB2 -0.29 -0.01 -0.06 -0.04 2.09 1.68 1ap7A15 GLU 131 HB3 -0.17 -0.04 0.00 -0.04 1.99 1.74 1ap7A15 GLU 131 HG2 -1.04 0.38 0.15 -0.04 2.34 1.78 1ap7A15 GLU 131 HG3 -1.10 -0.11 -0.04 -0.04 2.34 1.05 1ap7A15 SER 132 H -0.11 0.16 -1.15 -0.55 8.46 6.81 1ap7A15 SER 132 HA -0.06 -0.01 0.79 -0.75 4.49 4.46 1ap7A15 SER 132 HB2 -0.06 -0.04 -0.02 -0.04 3.95 3.80 1ap7A15 SER 132 HB3 -0.03 0.09 -0.00 -0.04 3.93 3.94 1ap7A15 ASP 133 H -0.05 0.03 0.10 -0.55 8.40 7.93 1ap7A15 ASP 133 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1ap7A15 ASP 133 HB2 0.03 -0.18 0.20 -0.04 2.71 2.72 1ap7A15 ASP 133 HB3 -0.06 0.00 0.20 -0.04 2.70 2.80 1ap7A15 LEU 134 H 0.02 0.16 0.24 -0.55 8.37 8.24 1ap7A15 LEU 134 HA 0.05 0.06 0.56 -0.75 4.35 4.27 1ap7A15 LEU 134 HB2 0.02 -0.02 0.27 -0.04 1.64 1.86 1ap7A15 LEU 134 HB3 0.05 -0.09 0.22 -0.04 1.64 1.78 1ap7A15 LEU 134 HG -0.00 0.38 -0.01 -0.04 1.64 1.97 1ap7A15 LEU 134 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.76 1ap7A15 LEU 134 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1ap7A15 HIS 135 H 0.15 0.46 0.36 -0.55 8.41 8.84 1ap7A15 HIS 135 HA 0.04 -0.02 0.39 -0.75 4.63 4.29 1ap7A15 HIS 135 HB2 0.03 0.17 -0.50 -0.04 3.26 2.92 1ap7A15 HIS 135 HB3 0.06 -0.07 -0.17 -0.04 3.20 2.98 1ap7A15 HIS 135 HD2 0.02 0.04 0.11 -0.04 6.97 7.09 1ap7A15 HIS 135 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1ap7A15 HIS 136 H 0.23 0.26 0.12 -0.55 8.41 8.48 1ap7A15 HIS 136 HA 0.04 0.03 0.33 -0.75 4.63 4.27 1ap7A15 HIS 136 HB2 0.06 0.10 0.20 -0.04 3.26 3.58 1ap7A15 HIS 136 HB3 0.09 -0.07 -0.03 -0.04 3.20 3.15 1ap7A15 HIS 136 HD2 0.03 0.02 0.06 -0.04 6.97 7.04 1ap7A15 HIS 136 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 1ap7A15 ARG 137 H -0.65 0.19 0.18 -0.55 8.46 7.62 1ap7A15 ARG 137 HA -0.06 0.11 0.67 -0.75 4.34 4.30 1ap7A15 ARG 137 HB2 -0.16 -0.01 -0.05 -0.04 1.90 1.63 1ap7A15 ARG 137 HB3 -0.13 0.08 -0.14 -0.04 1.80 1.57 1ap7A15 ARG 137 HG2 -0.05 -0.14 -0.30 -0.04 1.67 1.14 1ap7A15 ARG 137 HG3 -0.08 0.26 -0.15 -0.04 1.67 1.67 1ap7A15 ARG 137 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 1ap7A15 ARG 137 HD3 -0.08 0.01 -0.04 -0.04 3.22 3.07 1ap7A15 ASP 138 H -0.21 0.12 0.06 -0.55 8.40 7.83 1ap7A15 ASP 138 HA -0.19 0.34 0.81 -0.75 4.63 4.83 1ap7A15 ASP 138 HB2 -0.20 0.25 0.30 -0.04 2.71 3.02 1ap7A15 ASP 138 HB3 -0.17 -0.24 0.15 -0.04 2.70 2.40 1ap7A15 ALA 139 H -0.09 0.50 0.29 -0.55 8.40 8.57 1ap7A15 ALA 139 HA -0.06 0.07 0.30 -0.75 4.34 3.89 1ap7A15 ALA 139 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1ap7A15 SER 140 H -0.07 -0.09 -0.74 -0.55 8.46 7.01 1ap7A15 SER 140 HA -0.03 0.11 0.45 -0.75 4.49 4.27 1ap7A15 SER 140 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 1ap7A15 SER 140 HB3 -0.05 -0.07 0.08 -0.04 3.93 3.84 1ap7A15 GLY 141 H -0.07 -0.12 0.06 -0.55 8.43 7.75 1ap7A15 GLY 141 HA2 -0.06 0.06 0.22 -0.51 4.01 3.72 1ap7A15 GLY 141 HA3 -0.04 0.24 0.89 -0.51 4.01 4.59 1ap7A15 LEU 142 H -0.03 -0.08 0.14 -0.55 8.37 7.85 1ap7A15 LEU 142 HA 0.02 0.19 0.93 -0.75 4.35 4.74 1ap7A15 LEU 142 HB2 0.07 -0.01 0.14 -0.04 1.64 1.80 1ap7A15 LEU 142 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.59 1ap7A15 LEU 142 HG -0.00 -0.11 -0.16 -0.04 1.64 1.32 1ap7A15 LEU 142 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1ap7A15 LEU 142 HD23 0.00 0.04 -0.17 -0.04 0.89 0.72 1ap7A15 THR 143 H 0.04 0.18 0.16 -0.55 8.28 8.11 1ap7A15 THR 143 HA 0.31 0.21 0.52 -0.75 4.39 4.68 1ap7A15 THR 143 HB 0.04 0.31 0.16 -0.04 4.32 4.78 1ap7A15 THR 143 HG23 -0.04 0.01 0.07 -0.04 1.22 1.22 1ap7A15 PRO 144 HA -0.48 0.05 0.23 -0.51 4.44 3.73 1ap7A15 PRO 144 HB2 -0.07 0.02 -0.01 -0.04 2.28 2.18 1ap7A15 PRO 144 HB3 -0.16 0.10 -0.04 -0.04 2.02 1.88 1ap7A15 PRO 144 HG2 -0.01 0.14 0.06 -0.04 2.03 2.17 1ap7A15 PRO 144 HG3 -0.12 0.01 0.01 -0.04 2.03 1.89 1ap7A15 PRO 144 HD2 0.02 0.12 0.14 -0.04 3.68 3.92 1ap7A15 PRO 144 HD3 0.12 0.27 0.14 -0.04 3.65 4.13 1ap7A15 LEU 145 H -0.03 0.18 -0.22 -0.55 8.37 7.75 1ap7A15 LEU 145 HA -0.03 0.10 0.34 -0.75 4.35 4.01 1ap7A15 LEU 145 HB2 0.00 0.06 -0.03 -0.04 1.64 1.63 1ap7A15 LEU 145 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 1ap7A15 LEU 145 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 1ap7A15 LEU 145 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1ap7A15 LEU 145 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1ap7A15 GLU 146 H -0.00 0.03 -0.35 -0.55 8.60 7.72 1ap7A15 GLU 146 HA 0.00 0.09 0.34 -0.75 4.29 3.96 1ap7A15 GLU 146 HB2 0.02 -0.12 0.16 -0.04 2.09 2.12 1ap7A15 GLU 146 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1ap7A15 GLU 146 HG2 0.00 0.04 0.06 -0.04 2.34 2.41 1ap7A15 GLU 146 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1ap7A15 LEU 147 H 0.02 0.65 -0.22 -0.55 8.37 8.28 1ap7A15 LEU 147 HA 0.03 -0.02 0.29 -0.75 4.35 3.90 1ap7A15 LEU 147 HB2 0.08 0.13 -0.01 -0.04 1.64 1.79 1ap7A15 LEU 147 HB3 -0.01 0.07 -0.14 -0.04 1.64 1.52 1ap7A15 LEU 147 HG 0.10 -0.05 0.01 -0.04 1.64 1.65 1ap7A15 LEU 147 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1ap7A15 LEU 147 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1ap7A15 ALA 148 H -0.02 0.24 -0.85 -0.55 8.40 7.22 1ap7A15 ALA 148 HA -0.02 0.07 0.24 -0.75 4.34 3.88 1ap7A15 ALA 148 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.21 1ap7A15 ARG 149 H -0.00 0.51 -0.31 -0.55 8.46 8.11 1ap7A15 ARG 149 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1ap7A15 ARG 149 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1ap7A15 ARG 149 HB3 0.00 0.12 0.19 -0.04 1.80 2.08 1ap7A15 ARG 149 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.57 1ap7A15 ARG 149 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1ap7A15 ARG 149 HD2 0.00 0.00 -0.13 -0.04 3.22 3.05 1ap7A15 ARG 149 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.05 1ap7A15 GLN 150 H 0.00 0.25 -0.16 -0.55 8.47 8.01 1ap7A15 GLN 150 HA -0.00 0.06 0.43 -0.75 4.36 4.09 1ap7A15 GLN 150 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1ap7A15 GLN 150 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1ap7A15 GLN 150 HG2 0.01 0.28 0.12 -0.04 2.40 2.77 1ap7A15 GLN 150 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1ap7A15 GLN 150 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1ap7A15 GLN 150 HE22 0.01 -0.04 -0.11 -0.04 7.69 7.51 1ap7A15 ARG 151 H -0.00 0.32 -0.04 -0.55 8.46 8.18 1ap7A15 ARG 151 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1ap7A15 ARG 151 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 1ap7A15 ARG 151 HB3 -0.01 0.00 0.15 -0.04 1.80 1.89 1ap7A15 ARG 151 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.61 1ap7A15 ARG 151 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1ap7A15 ARG 151 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1ap7A15 ARG 151 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 1ap7A15 GLY 152 H -0.01 0.86 -0.31 -0.55 8.43 8.42 1ap7A15 GLY 152 HA2 -0.01 0.09 0.42 -0.51 4.01 3.99 1ap7A15 GLY 152 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 1ap7A15 ALA 153 H -0.02 0.93 -0.23 -0.55 8.40 8.53 1ap7A15 ALA 153 HA -0.02 0.04 0.29 -0.75 4.34 3.89 1ap7A15 ALA 153 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1ap7A15 GLN 154 H -0.01 -0.09 -0.42 -0.55 8.47 7.40 1ap7A15 GLN 154 HA -0.01 0.23 0.45 -0.75 4.36 4.28 1ap7A15 GLN 154 HB2 -0.01 -0.13 0.21 -0.04 2.15 2.19 1ap7A15 GLN 154 HB3 -0.01 0.22 0.25 -0.04 2.02 2.43 1ap7A15 GLN 154 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.36 1ap7A15 GLN 154 HG3 -0.02 0.01 -0.72 -0.04 2.39 1.63 1ap7A15 GLN 154 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1ap7A15 GLN 154 HE22 -0.01 0.11 0.06 -0.04 7.69 7.81 1ap7A15 ASN 155 H -0.01 0.22 0.12 -0.55 8.53 8.32 1ap7A15 ASN 155 HA -0.00 0.17 0.50 -0.75 4.76 4.68 1ap7A15 ASN 155 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1ap7A15 ASN 155 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 1ap7A15 ASN 155 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 1ap7A15 ASN 155 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 1ap7A15 LEU 156 H -0.01 -0.01 -0.76 -0.55 8.37 7.04 1ap7A15 LEU 156 HA -0.02 0.04 0.29 -0.75 4.35 3.92 1ap7A15 LEU 156 HB2 -0.02 -0.16 0.06 -0.04 1.64 1.49 1ap7A15 LEU 156 HB3 -0.02 0.18 -0.03 -0.04 1.64 1.73 1ap7A15 LEU 156 HG -0.02 -0.07 0.00 -0.04 1.64 1.51 1ap7A15 LEU 156 HD13 -0.03 0.07 0.07 -0.04 0.93 1.00 1ap7A15 LEU 156 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 1ap7A15 MET 157 H -0.01 0.27 -0.13 -0.55 8.47 8.05 1ap7A15 MET 157 HA -0.01 0.04 0.24 -0.75 4.52 4.04 1ap7A15 MET 157 HB2 -0.00 0.00 -0.06 -0.04 2.15 2.05 1ap7A15 MET 157 HB3 -0.00 -0.00 -0.05 -0.04 2.03 1.93 1ap7A15 MET 157 HG2 -0.01 0.03 -0.16 -0.04 2.63 2.46 1ap7A15 MET 157 HG3 -0.01 -0.00 -0.00 -0.04 2.56 2.51 1ap7A15 MET 157 HE3 -0.00 0.03 0.11 -0.04 2.10 2.19 1ap7A15 ASP 158 H 0.00 0.07 -0.72 -0.55 8.40 7.21 1ap7A15 ASP 158 HA 0.01 0.09 0.47 -0.75 4.63 4.45 1ap7A15 ASP 158 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 1ap7A15 ASP 158 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 1ap7A15 ILE 159 H 0.01 0.78 0.16 -0.55 8.25 8.65 1ap7A15 ILE 159 HA 0.06 0.02 0.37 -0.75 4.18 3.88 1ap7A15 ILE 159 HB -0.04 0.01 -0.08 -0.04 1.89 1.74 1ap7A15 ILE 159 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1ap7A15 ILE 159 HG13 -0.01 0.17 0.24 -0.04 1.21 1.57 1ap7A15 ILE 159 HG23 0.00 -0.01 0.05 -0.04 0.93 0.94 1ap7A15 ILE 159 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1ap7A15 LEU 160 H -0.00 0.47 -0.53 -0.55 8.37 7.77 1ap7A15 LEU 160 HA -0.03 0.11 0.43 -0.75 4.35 4.10 1ap7A15 LEU 160 HB2 -0.01 0.08 0.04 -0.04 1.64 1.70 1ap7A15 LEU 160 HB3 -0.03 -0.13 -0.25 -0.04 1.64 1.19 1ap7A15 LEU 160 HG -0.04 -0.02 -0.21 -0.04 1.64 1.33 1ap7A15 LEU 160 HD13 -0.08 -0.03 -0.33 -0.04 0.93 0.44 1ap7A15 LEU 160 HD23 -0.04 0.05 -0.25 -0.04 0.89 0.61 1ap7A15 GLN 161 H 0.01 0.50 0.01 -0.55 8.47 8.45 1ap7A15 GLN 161 HA 0.02 -0.03 0.41 -0.75 4.36 4.01 1ap7A15 GLN 161 HB2 0.01 -0.06 0.13 -0.04 2.15 2.19 1ap7A15 GLN 161 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1ap7A15 GLN 161 HG2 0.02 0.18 0.26 -0.04 2.40 2.81 1ap7A15 GLN 161 HG3 0.01 -0.05 -0.13 -0.04 2.39 2.19 1ap7A15 GLN 161 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1ap7A15 GLN 161 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 1ap7A15 GLY 162 H 0.05 0.31 -0.73 -0.55 8.43 7.52 1ap7A15 GLY 162 HA2 0.03 0.04 0.45 -0.51 4.01 4.02 1ap7A15 GLY 162 HA3 0.08 0.02 0.23 -0.51 4.01 3.83 1ap7A15 HIS 163 H 0.23 0.40 -0.03 -0.55 8.41 8.46 1ap7A15 HIS 163 HA -0.02 0.05 0.41 -0.75 4.63 4.33 1ap7A15 HIS 163 HB2 -0.02 0.10 0.17 -0.04 3.26 3.47 1ap7A15 HIS 163 HB3 -0.04 -0.03 0.08 -0.04 3.20 3.17 1ap7A15 HIS 163 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 1ap7A15 HIS 163 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 1ap7A15 MET 164 H 0.07 0.13 -0.69 -0.55 8.47 7.43 1ap7A15 MET 164 HA 0.04 0.00 0.30 -0.75 4.52 4.11 1ap7A15 MET 164 HB2 0.03 0.22 0.07 -0.04 2.15 2.44 1ap7A15 MET 164 HB3 0.03 -0.22 0.14 -0.04 2.03 1.94 1ap7A15 MET 164 HG2 0.05 0.03 0.01 -0.04 2.63 2.68 1ap7A15 MET 164 HG3 0.03 -0.05 -0.03 -0.04 2.56 2.47 1ap7A15 MET 164 HE3 0.03 -0.03 -0.02 -0.04 2.10 2.04 1ap7A15 MET 165 H 0.01 0.11 -0.03 -0.55 8.47 8.01 1ap7A15 MET 165 HA -0.02 0.10 0.28 -0.75 4.52 4.12 1ap7A15 MET 165 HB2 -0.01 -0.06 -0.45 -0.04 2.15 1.59 1ap7A15 MET 165 HB3 -0.02 -0.10 -0.14 -0.04 2.03 1.73 1ap7A15 MET 165 HG2 -0.02 -0.04 0.17 -0.04 2.63 2.69 1ap7A15 MET 165 HG3 -0.02 0.28 0.29 -0.04 2.56 3.06 1ap7A15 MET 165 HE3 -0.03 -0.02 -0.06 -0.04 2.10 1.95 1ap7A15 ILE 166 H 0.01 -0.01 0.10 -0.55 8.25 7.80 1ap7A15 ILE 166 HA 0.01 -0.05 0.40 -0.75 4.18 3.78 1ap7A15 ILE 166 HB -0.00 0.11 0.06 -0.04 1.89 2.01 1ap7A15 ILE 166 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 1ap7A15 ILE 166 HG13 0.01 -0.00 0.05 -0.04 1.21 1.22 1ap7A15 ILE 166 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1ap7A15 ILE 166 HD13 0.01 -0.04 0.11 -0.04 0.88 0.93 1ap7A15 PRO 167 HA -0.01 0.11 0.27 -0.51 4.44 4.30 1ap7A15 PRO 167 HB2 -0.00 0.01 0.09 -0.04 2.28 2.33 1ap7A15 PRO 167 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1ap7A15 PRO 167 HG2 0.00 0.02 0.04 -0.04 2.03 2.04 1ap7A15 PRO 167 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1ap7A15 PRO 167 HD2 0.00 0.09 0.09 -0.04 3.68 3.82 1ap7A15 PRO 167 HD3 0.00 0.05 0.04 -0.04 3.65 3.70 1ap7A15 MET 168 H -0.00 0.07 0.05 -0.55 8.47 8.04 1ap7A15 MET 168 HA -0.00 0.00 0.20 -0.75 4.52 3.97 1ap7A15 MET 168 HB2 -0.00 0.19 -0.14 -0.04 2.15 2.15 1ap7A15 MET 168 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 1ap7A15 MET 168 HG2 -0.00 -0.03 -0.01 -0.04 2.63 2.55 1ap7A15 MET 168 HG3 0.00 0.01 -0.24 -0.04 2.56 2.29 1ap7A15 MET 168 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06