============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 6 0.840 6.006 10.742 20.759 -99.200 -91.000 HIS 18 0.900 13.516 19.997 47.842 -99.200 -91.000 TRP 23 1.040 11.904 23.314 35.887 -99.200 -91.000 TRP6 23 1.020 9.867 22.505 35.027 -99.200 -91.000 TYR 44 0.840 1.572 21.897 33.847 -99.200 -91.000 PHE 47 1.000 7.824 25.906 33.771 -99.200 -91.000 PHE 52 1.000 8.373 25.688 21.680 -99.200 -91.000 PHE 63 1.000 -0.425 34.414 34.378 -99.200 -91.000 HIS 69 0.900 -15.559 29.175 36.894 -99.200 -91.000 TYR 71 0.840 -8.171 25.552 39.504 -99.200 -91.000 PHE 75 1.000 -4.566 22.148 32.877 -99.200 -91.000 PHE 82 1.000 0.945 20.877 25.399 -99.200 -91.000 PHE 101 1.000 2.001 14.043 44.895 -99.200 -91.000 PHE 105 1.000 5.722 13.825 41.499 -99.200 -91.000 PHE 107 1.000 0.347 17.487 31.587 -99.200 -91.000 TRP 110 1.040 4.891 14.270 28.315 -99.200 -91.000 TRP6 110 1.020 3.995 16.376 27.750 -99.200 -91.000 PHE 111 1.000 4.959 21.724 30.632 -99.200 -91.000 PHE 114 1.000 6.621 20.109 25.222 -99.200 -91.000 PHE 115 1.000 11.441 24.331 30.475 -99.200 -91.000 TYR 119 0.840 15.352 26.988 28.964 -99.200 -91.000 TYR 124 0.840 9.343 33.638 30.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa7A1 MET 1 HA -0.14 0.01 0.23 -0.75 4.52 3.88 1pa7A1 MET 1 HB2 -0.02 -0.10 0.02 -0.04 2.15 2.01 1pa7A1 MET 1 HB3 -0.03 0.09 0.00 -0.04 2.03 2.05 1pa7A1 MET 1 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.52 1pa7A1 MET 1 HG3 -0.01 -0.07 -0.00 -0.04 2.56 2.43 1pa7A1 MET 1 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.00 1pa7A1 ALA 2 H -0.14 0.62 0.20 -0.55 8.40 8.53 1pa7A1 ALA 2 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1pa7A1 ALA 2 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1pa7A1 VAL 3 H 0.01 0.16 0.12 -0.55 8.24 7.98 1pa7A1 VAL 3 HA 0.02 0.06 0.73 -0.75 4.13 4.18 1pa7A1 VAL 3 HB -0.11 0.01 0.05 -0.04 2.12 2.03 1pa7A1 VAL 3 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 1pa7A1 VAL 3 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 1pa7A1 ASN 4 H 0.06 0.15 0.12 -0.55 8.53 8.31 1pa7A1 ASN 4 HA 0.08 0.09 0.72 -0.75 4.76 4.90 1pa7A1 ASN 4 HB2 0.09 0.03 0.09 -0.04 2.88 3.04 1pa7A1 ASN 4 HB3 -0.48 -0.07 -0.02 -0.04 2.79 2.18 1pa7A1 ASN 4 HD21 0.04 0.49 0.17 -0.04 7.03 7.69 1pa7A1 ASN 4 HD22 0.11 -0.03 0.06 -0.04 7.74 7.83 1pa7A1 VAL 5 H -0.02 0.16 0.12 -0.55 8.24 7.95 1pa7A1 VAL 5 HA -0.05 0.15 0.82 -0.75 4.13 4.30 1pa7A1 VAL 5 HB -0.06 -0.06 0.04 -0.04 2.12 2.00 1pa7A1 VAL 5 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1pa7A1 VAL 5 HG23 -0.13 0.05 -0.34 -0.04 0.95 0.49 1pa7A1 TYR 6 H 0.14 0.19 0.11 -0.55 8.29 8.18 1pa7A1 TYR 6 HA 0.11 0.19 0.83 -0.75 4.56 4.93 1pa7A1 TYR 6 HB2 0.04 -0.04 -0.01 -0.04 3.06 3.01 1pa7A1 TYR 6 HB3 0.04 -0.05 0.10 -0.04 2.98 3.02 1pa7A1 TYR 6 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1pa7A1 TYR 6 HE2 0.02 0.06 -0.11 -0.04 6.85 6.79 1pa7A1 SER 7 H 0.17 0.16 0.14 -0.55 8.46 8.38 1pa7A1 SER 7 HA 0.10 0.14 0.46 -0.75 4.49 4.44 1pa7A1 SER 7 HB2 0.07 -0.02 0.10 -0.04 3.95 4.05 1pa7A1 SER 7 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1pa7A1 THR 8 H 0.13 -0.04 -0.27 -0.55 8.28 7.55 1pa7A1 THR 8 HA 0.04 0.18 0.64 -0.75 4.39 4.50 1pa7A1 THR 8 HB 0.02 0.04 0.06 -0.04 4.32 4.39 1pa7A1 THR 8 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1pa7A1 SER 9 H 0.14 0.15 -0.36 -0.55 8.46 7.84 1pa7A1 SER 9 HA 0.07 0.03 0.55 -0.75 4.49 4.38 1pa7A1 SER 9 HB2 0.07 0.13 0.03 -0.04 3.95 4.13 1pa7A1 SER 9 HB3 0.04 0.14 -0.02 -0.04 3.93 4.04 1pa7A1 VAL 10 H 0.02 0.11 0.16 -0.55 8.24 7.97 1pa7A1 VAL 10 HA -0.00 0.09 0.69 -0.75 4.13 4.15 1pa7A1 VAL 10 HB -0.01 -0.02 0.18 -0.04 2.12 2.23 1pa7A1 VAL 10 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 1pa7A1 VAL 10 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1pa7A1 THR 11 H -0.02 0.22 0.14 -0.55 8.28 8.07 1pa7A1 THR 11 HA -0.06 0.17 0.79 -0.75 4.39 4.54 1pa7A1 THR 11 HB -0.10 -0.07 0.08 -0.04 4.32 4.19 1pa7A1 THR 11 HG23 -0.05 0.04 -0.37 -0.04 1.22 0.80 1pa7A1 SER 12 H -0.09 0.12 0.09 -0.55 8.46 8.03 1pa7A1 SER 12 HA -0.05 0.03 0.55 -0.75 4.49 4.27 1pa7A1 SER 12 HB2 -0.11 0.02 -0.01 -0.04 3.95 3.81 1pa7A1 SER 12 HB3 -0.08 -0.01 0.08 -0.04 3.93 3.88 1pa7A1 ASP 13 H -0.04 0.05 0.13 -0.55 8.40 7.99 1pa7A1 ASP 13 HA -0.03 0.05 0.44 -0.75 4.63 4.34 1pa7A1 ASP 13 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 1pa7A1 ASP 13 HB3 -0.01 0.05 0.06 -0.04 2.70 2.75 1pa7A1 ASN 14 H -0.03 0.06 0.13 -0.55 8.53 8.15 1pa7A1 ASN 14 HA -0.09 0.09 0.49 -0.75 4.76 4.49 1pa7A1 ASN 14 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.85 1pa7A1 ASN 14 HB3 -0.06 0.05 -0.00 -0.04 2.79 2.73 1pa7A1 ASN 14 HD21 -0.07 0.01 0.00 -0.04 7.03 6.93 1pa7A1 ASN 14 HD22 -0.09 -0.03 -0.00 -0.04 7.74 7.57 1pa7A1 LEU 15 H -0.07 0.12 0.14 -0.55 8.37 8.00 1pa7A1 LEU 15 HA 0.03 0.16 0.83 -0.75 4.35 4.62 1pa7A1 LEU 15 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 1pa7A1 LEU 15 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.59 1pa7A1 LEU 15 HG -0.12 0.06 -0.04 -0.04 1.64 1.49 1pa7A1 LEU 15 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.63 1pa7A1 LEU 15 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.72 1pa7A1 SER 16 H 0.11 0.15 0.11 -0.55 8.46 8.29 1pa7A1 SER 16 HA 0.25 0.16 0.62 -0.75 4.49 4.77 1pa7A1 SER 16 HB2 0.15 -0.07 0.14 -0.04 3.95 4.13 1pa7A1 SER 16 HB3 0.11 0.17 0.14 -0.04 3.93 4.31 1pa7A1 ARG 17 H 0.19 0.20 0.15 -0.55 8.46 8.46 1pa7A1 ARG 17 HA 0.24 0.11 0.44 -0.75 4.34 4.38 1pa7A1 ARG 17 HB2 -0.34 0.05 0.12 -0.04 1.90 1.70 1pa7A1 ARG 17 HB3 0.00 0.01 0.17 -0.04 1.80 1.94 1pa7A1 ARG 17 HG2 0.06 0.02 -0.23 -0.04 1.67 1.47 1pa7A1 ARG 17 HG3 0.06 -0.08 0.02 -0.04 1.67 1.63 1pa7A1 ARG 17 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 1pa7A1 ARG 17 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 1pa7A1 HIS 18 H 0.20 0.10 -0.11 -0.55 8.41 8.06 1pa7A1 HIS 18 HA 0.06 0.12 0.38 -0.75 4.63 4.43 1pa7A1 HIS 18 HB2 0.04 0.04 0.09 -0.04 3.26 3.38 1pa7A1 HIS 18 HB3 0.05 -0.06 0.08 -0.04 3.20 3.23 1pa7A1 HIS 18 HD2 0.02 0.01 0.00 -0.04 6.97 6.97 1pa7A1 HIS 18 HE1 0.03 0.05 -0.07 -0.04 7.75 7.72 1pa7A1 ASP 19 H 0.22 0.02 -0.33 -0.55 8.40 7.76 1pa7A1 ASP 19 HA 0.14 0.11 0.28 -0.75 4.63 4.41 1pa7A1 ASP 19 HB2 0.13 -0.06 0.08 -0.04 2.71 2.83 1pa7A1 ASP 19 HB3 0.10 0.09 0.00 -0.04 2.70 2.85 1pa7A1 MET 20 H 0.19 0.51 -0.30 -0.55 8.47 8.32 1pa7A1 MET 20 HA 0.26 0.07 0.44 -0.75 4.52 4.54 1pa7A1 MET 20 HB2 0.27 0.09 -0.01 -0.04 2.15 2.46 1pa7A1 MET 20 HB3 0.32 0.00 0.09 -0.04 2.03 2.40 1pa7A1 MET 20 HG2 0.33 -0.03 -0.09 -0.04 2.63 2.79 1pa7A1 MET 20 HG3 0.34 -0.05 -0.16 -0.04 2.56 2.66 1pa7A1 MET 20 HE3 -0.04 0.01 -0.16 -0.04 2.10 1.88 1pa7A1 LEU 21 H 0.11 0.64 -0.08 -0.55 8.37 8.49 1pa7A1 LEU 21 HA 0.06 -0.03 0.41 -0.75 4.35 4.03 1pa7A1 LEU 21 HB2 -0.04 0.11 0.06 -0.04 1.64 1.73 1pa7A1 LEU 21 HB3 -0.03 0.07 -0.11 -0.04 1.64 1.53 1pa7A1 LEU 21 HG 0.08 0.01 -0.08 -0.04 1.64 1.61 1pa7A1 LEU 21 HD13 0.02 -0.03 -0.29 -0.04 0.93 0.60 1pa7A1 LEU 21 HD23 0.03 -0.03 -0.38 -0.04 0.89 0.47 1pa7A1 ALA 22 H -0.03 0.51 -0.22 -0.55 8.40 8.11 1pa7A1 ALA 22 HA -0.04 0.03 0.44 -0.75 4.34 4.01 1pa7A1 ALA 22 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1pa7A1 TRP 23 H 0.26 0.45 -0.25 -0.55 7.97 7.89 1pa7A1 TRP 23 HA -0.01 0.04 0.36 -0.75 4.62 4.25 1pa7A1 TRP 23 HB2 -0.04 0.01 0.09 -0.04 3.23 3.26 1pa7A1 TRP 23 HB3 -0.03 0.08 0.19 -0.04 3.23 3.44 1pa7A1 TRP 23 HD1 -0.10 0.00 0.01 -0.04 7.22 7.09 1pa7A1 TRP 23 HE1 -0.70 0.05 -0.06 -0.04 10.20 9.46 1pa7A1 TRP 23 HE3 -0.06 0.03 0.00 -0.04 7.59 7.51 1pa7A1 TRP 23 HZ2 -2.68 0.05 -0.06 -0.04 7.44 4.71 1pa7A1 TRP 23 HZ3 -0.08 -0.06 -0.07 -0.04 7.13 6.89 1pa7A1 TRP 23 HH2 -0.55 0.00 -0.14 -0.04 7.19 6.46 1pa7A1 ILE 24 H 0.06 0.51 -0.08 -0.55 8.25 8.19 1pa7A1 ILE 24 HA -0.51 0.05 0.39 -0.75 4.18 3.36 1pa7A1 ILE 24 HB -0.07 0.07 0.11 -0.04 1.89 1.96 1pa7A1 ILE 24 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 1pa7A1 ILE 24 HG13 0.02 0.07 0.03 -0.04 1.21 1.30 1pa7A1 ILE 24 HG23 -0.21 -0.03 -0.17 -0.04 0.93 0.47 1pa7A1 ILE 24 HD13 0.11 -0.03 -0.14 -0.04 0.88 0.78 1pa7A1 ASN 25 H -0.09 0.69 -0.17 -0.55 8.53 8.41 1pa7A1 ASN 25 HA -0.13 -0.16 0.20 -0.75 4.76 3.91 1pa7A1 ASN 25 HB2 -0.06 0.10 0.14 -0.04 2.88 3.03 1pa7A1 ASN 25 HB3 -0.06 0.12 0.04 -0.04 2.79 2.84 1pa7A1 ASN 25 HD21 -0.04 0.37 -0.02 -0.04 7.03 7.30 1pa7A1 ASN 25 HD22 -0.05 -0.03 -0.11 -0.04 7.74 7.51 1pa7A1 GLU 26 H -0.07 0.64 -0.09 -0.55 8.60 8.54 1pa7A1 GLU 26 HA -0.04 0.04 0.45 -0.75 4.29 3.99 1pa7A1 GLU 26 HB2 0.02 0.11 0.15 -0.04 2.09 2.32 1pa7A1 GLU 26 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1pa7A1 GLU 26 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1pa7A1 GLU 26 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 1pa7A1 SER 27 H -0.19 0.44 -0.20 -0.55 8.46 7.96 1pa7A1 SER 27 HA -0.03 0.07 0.37 -0.75 4.49 4.15 1pa7A1 SER 27 HB2 -0.38 0.02 0.10 -0.04 3.95 3.66 1pa7A1 SER 27 HB3 -0.08 -0.04 0.03 -0.04 3.93 3.80 1pa7A1 LEU 28 H -0.26 0.42 -0.13 -0.55 8.37 7.85 1pa7A1 LEU 28 HA -0.17 0.17 0.76 -0.75 4.35 4.35 1pa7A1 LEU 28 HB2 -0.39 0.07 0.01 -0.04 1.64 1.29 1pa7A1 LEU 28 HB3 -0.31 -0.05 0.04 -0.04 1.64 1.27 1pa7A1 LEU 28 HG -1.14 0.01 -0.12 -0.04 1.64 0.34 1pa7A1 LEU 28 HD13 -1.05 -0.03 -0.02 -0.04 0.93 -0.21 1pa7A1 LEU 28 HD23 -0.49 0.04 -0.19 -0.04 0.89 0.21 1pa7A1 GLN 29 H -0.12 0.23 -0.38 -0.55 8.47 7.65 1pa7A1 GLN 29 HA -0.08 0.12 0.39 -0.75 4.36 4.03 1pa7A1 GLN 29 HB2 -0.10 0.04 0.06 -0.04 2.15 2.10 1pa7A1 GLN 29 HB3 -0.08 -0.06 0.17 -0.04 2.02 2.00 1pa7A1 GLN 29 HG2 -0.06 0.13 0.05 -0.04 2.40 2.48 1pa7A1 GLN 29 HG3 -0.07 0.03 -0.20 -0.04 2.39 2.11 1pa7A1 GLN 29 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.87 1pa7A1 GLN 29 HE22 -0.03 0.07 0.04 -0.04 7.69 7.73 1pa7A1 LEU 30 H -0.12 0.36 0.11 -0.55 8.37 8.18 1pa7A1 LEU 30 HA -0.09 0.20 0.73 -0.75 4.35 4.43 1pa7A1 LEU 30 HB2 -0.15 -0.03 -0.15 -0.04 1.64 1.27 1pa7A1 LEU 30 HB3 -0.11 -0.20 0.02 -0.04 1.64 1.32 1pa7A1 LEU 30 HG -0.18 0.15 -0.52 -0.04 1.64 1.05 1pa7A1 LEU 30 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.54 1pa7A1 LEU 30 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 1pa7A1 ASN 31 H -0.07 0.14 -0.02 -0.55 8.53 8.04 1pa7A1 ASN 31 HA -0.05 0.22 0.69 -0.75 4.76 4.87 1pa7A1 ASN 31 HB2 -0.04 0.08 -0.18 -0.04 2.88 2.70 1pa7A1 ASN 31 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 1pa7A1 ASN 31 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1pa7A1 ASN 31 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.68 1pa7A1 LEU 32 H -0.07 0.09 -0.09 -0.55 8.37 7.75 1pa7A1 LEU 32 HA -0.04 0.06 0.59 -0.75 4.35 4.20 1pa7A1 LEU 32 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 1pa7A1 LEU 32 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.44 1pa7A1 LEU 32 HG -0.06 0.03 -0.01 -0.04 1.64 1.56 1pa7A1 LEU 32 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1pa7A1 LEU 32 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.64 1pa7A1 THR 33 H -0.01 0.09 0.20 -0.55 8.28 8.01 1pa7A1 THR 33 HA -0.01 0.26 0.85 -0.75 4.39 4.74 1pa7A1 THR 33 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 1pa7A1 THR 33 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 1pa7A1 LYS 34 H 0.01 0.12 0.08 -0.55 8.42 8.07 1pa7A1 LYS 34 HA 0.05 0.21 0.86 -0.75 4.32 4.68 1pa7A1 LYS 34 HB2 0.03 -0.02 0.04 -0.04 1.87 1.89 1pa7A1 LYS 34 HB3 0.08 -0.09 0.03 -0.04 1.79 1.77 1pa7A1 LYS 34 HG2 0.02 0.12 -0.09 -0.04 1.46 1.47 1pa7A1 LYS 34 HG3 0.01 -0.04 -0.35 -0.04 1.46 1.04 1pa7A1 LYS 34 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1pa7A1 LYS 34 HD3 0.01 0.07 -0.04 -0.04 1.68 1.68 1pa7A1 LYS 34 HE2 0.02 0.03 -0.03 -0.04 2.99 2.98 1pa7A1 LYS 34 HE3 0.05 -0.15 -0.04 -0.04 2.99 2.81 1pa7A1 ILE 35 H 0.15 0.22 0.09 -0.55 8.25 8.16 1pa7A1 ILE 35 HA 0.07 0.12 0.38 -0.75 4.18 4.00 1pa7A1 ILE 35 HB 0.08 -0.04 0.10 -0.04 1.89 2.00 1pa7A1 ILE 35 HG12 0.11 -0.02 0.02 -0.04 1.49 1.56 1pa7A1 ILE 35 HG13 -0.10 0.01 0.03 -0.04 1.21 1.10 1pa7A1 ILE 35 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 1pa7A1 ILE 35 HD13 0.23 0.03 -0.06 -0.04 0.88 1.04 1pa7A1 GLU 36 H 0.13 0.07 -0.30 -0.55 8.60 7.96 1pa7A1 GLU 36 HA 0.05 0.11 0.16 -0.75 4.29 3.85 1pa7A1 GLU 36 HB2 0.06 0.13 -0.22 -0.04 2.09 2.02 1pa7A1 GLU 36 HB3 0.12 -0.13 -0.36 -0.04 1.99 1.59 1pa7A1 GLU 36 HG2 0.06 -0.05 -0.14 -0.04 2.34 2.17 1pa7A1 GLU 36 HG3 0.07 0.22 -0.05 -0.04 2.34 2.54 1pa7A1 GLN 37 H 0.02 0.33 -0.50 -0.55 8.47 7.77 1pa7A1 GLN 37 HA -0.06 0.13 0.50 -0.75 4.36 4.18 1pa7A1 GLN 37 HB2 -0.03 0.11 0.10 -0.04 2.15 2.28 1pa7A1 GLN 37 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1pa7A1 GLN 37 HG2 -0.01 0.09 0.04 -0.04 2.40 2.48 1pa7A1 GLN 37 HG3 0.01 -0.09 0.03 -0.04 2.39 2.29 1pa7A1 GLN 37 HE21 -0.01 0.06 0.06 -0.04 6.97 7.04 1pa7A1 GLN 37 HE22 -0.00 0.08 0.04 -0.04 7.69 7.76 1pa7A1 LEU 38 H -0.02 0.54 -0.30 -0.55 8.37 8.03 1pa7A1 LEU 38 HA -0.21 -0.02 0.54 -0.75 4.35 3.91 1pa7A1 LEU 38 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 1pa7A1 LEU 38 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.51 1pa7A1 LEU 38 HG -0.05 -0.01 0.03 -0.04 1.64 1.56 1pa7A1 LEU 38 HD13 0.15 0.01 -0.01 -0.04 0.93 1.03 1pa7A1 LEU 38 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.44 1pa7A1 CYS 39 H -0.07 0.47 -0.48 -0.55 8.50 7.88 1pa7A1 CYS 39 HA 0.11 0.01 0.24 -0.75 4.58 4.19 1pa7A1 CYS 39 HB2 -0.06 0.00 0.07 -0.04 2.97 2.94 1pa7A1 CYS 39 HB3 -0.02 -0.01 0.18 -0.04 2.97 3.08 1pa7A1 SER 40 H -0.34 0.28 -0.50 -0.55 8.46 7.36 1pa7A1 SER 40 HA -0.94 0.10 0.53 -0.75 4.49 3.42 1pa7A1 SER 40 HB2 -0.13 0.02 0.08 -0.04 3.95 3.88 1pa7A1 SER 40 HB3 -0.41 0.11 0.05 -0.04 3.93 3.64 1pa7A1 GLY 41 H -0.27 0.44 -0.27 -0.55 8.43 7.78 1pa7A1 GLY 41 HA2 -0.73 0.02 0.25 -0.51 4.01 3.05 1pa7A1 GLY 41 HA3 -0.98 0.14 0.33 -0.51 4.01 2.99 1pa7A1 ALA 42 H -0.26 0.12 -0.49 -0.55 8.40 7.22 1pa7A1 ALA 42 HA -0.25 0.10 0.22 -0.75 4.34 3.66 1pa7A1 ALA 42 HB3 -0.12 0.06 -0.01 -0.04 1.41 1.30 1pa7A1 ALA 43 H -0.26 0.07 -0.10 -0.55 8.40 7.56 1pa7A1 ALA 43 HA -0.26 0.16 0.39 -0.75 4.34 3.88 1pa7A1 ALA 43 HB3 -0.39 0.01 0.01 -0.04 1.41 1.01 1pa7A1 TYR 44 H -0.44 0.06 -0.32 -0.55 8.29 7.04 1pa7A1 TYR 44 HA -0.16 0.06 0.37 -0.75 4.56 4.08 1pa7A1 TYR 44 HB2 -0.23 0.11 0.03 -0.04 3.06 2.93 1pa7A1 TYR 44 HB3 -0.10 0.04 -0.05 -0.04 2.98 2.84 1pa7A1 TYR 44 HD2 -0.80 0.03 -0.04 -0.04 7.15 6.30 1pa7A1 TYR 44 HE2 0.08 0.02 -0.07 -0.04 6.85 6.85 1pa7A1 CYS 45 H -0.04 0.43 -0.24 -0.55 8.50 8.10 1pa7A1 CYS 45 HA 0.13 0.02 0.34 -0.75 4.58 4.32 1pa7A1 CYS 45 HB2 -0.07 0.13 0.13 -0.04 2.97 3.12 1pa7A1 CYS 45 HB3 0.01 -0.04 -0.07 -0.04 2.97 2.84 1pa7A1 GLN 46 H 0.03 0.45 -0.22 -0.55 8.47 8.19 1pa7A1 GLN 46 HA 0.15 0.02 0.34 -0.75 4.36 4.11 1pa7A1 GLN 46 HB2 -0.06 0.05 0.14 -0.04 2.15 2.24 1pa7A1 GLN 46 HB3 -0.12 0.01 -0.06 -0.04 2.02 1.81 1pa7A1 GLN 46 HG2 0.19 -0.04 -0.03 -0.04 2.40 2.49 1pa7A1 GLN 46 HG3 0.38 -0.00 -0.04 -0.04 2.39 2.69 1pa7A1 GLN 46 HE21 -0.08 0.19 0.13 -0.04 6.97 7.17 1pa7A1 GLN 46 HE22 0.15 -0.08 -0.04 -0.04 7.69 7.68 1pa7A1 PHE 47 H 0.09 0.56 -0.12 -0.55 8.34 8.32 1pa7A1 PHE 47 HA 0.05 0.04 0.41 -0.75 4.62 4.38 1pa7A1 PHE 47 HB2 0.36 0.05 0.10 -0.04 3.15 3.61 1pa7A1 PHE 47 HB3 0.69 -0.00 -0.08 -0.04 3.06 3.63 1pa7A1 PHE 47 HD2 -0.15 -0.03 -0.12 -0.04 7.28 6.95 1pa7A1 PHE 47 HE2 -0.84 -0.04 -0.09 -0.04 7.38 6.37 1pa7A1 PHE 47 HZ -1.82 0.01 -0.11 -0.04 7.32 5.35 1pa7A1 MET 48 H 0.46 0.50 -0.27 -0.55 8.47 8.62 1pa7A1 MET 48 HA 0.47 0.05 0.47 -0.75 4.52 4.75 1pa7A1 MET 48 HB2 0.36 0.12 0.12 -0.04 2.15 2.71 1pa7A1 MET 48 HB3 0.38 -0.02 -0.13 -0.04 2.03 2.22 1pa7A1 MET 48 HG2 0.77 -0.00 -0.03 -0.04 2.63 3.33 1pa7A1 MET 48 HG3 0.55 -0.04 -0.05 -0.04 2.56 2.98 1pa7A1 MET 48 HE3 0.48 -0.01 -0.22 -0.04 2.10 2.30 1pa7A1 ASP 49 H 0.20 0.41 -0.19 -0.55 8.40 8.26 1pa7A1 ASP 49 HA 0.18 0.01 0.35 -0.75 4.63 4.42 1pa7A1 ASP 49 HB2 0.18 -0.07 0.08 -0.04 2.71 2.87 1pa7A1 ASP 49 HB3 0.18 0.16 0.12 -0.04 2.70 3.12 1pa7A1 MET 50 H -0.10 0.45 -0.24 -0.55 8.47 8.04 1pa7A1 MET 50 HA -0.66 0.00 0.34 -0.75 4.52 3.44 1pa7A1 MET 50 HB2 -1.05 -0.03 0.02 -0.04 2.15 1.05 1pa7A1 MET 50 HB3 -0.01 0.07 0.13 -0.04 2.03 2.18 1pa7A1 MET 50 HG2 -0.01 0.00 -0.23 -0.04 2.63 2.35 1pa7A1 MET 50 HG3 -0.39 -0.02 -0.05 -0.04 2.56 2.05 1pa7A1 MET 50 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.93 1pa7A1 LEU 51 H 0.00 0.45 -0.22 -0.55 8.37 8.07 1pa7A1 LEU 51 HA -0.33 -0.05 0.47 -0.75 4.35 3.68 1pa7A1 LEU 51 HB2 -0.27 0.05 0.13 -0.04 1.64 1.52 1pa7A1 LEU 51 HB3 -1.43 0.01 -0.07 -0.04 1.64 0.11 1pa7A1 LEU 51 HG -0.00 0.10 0.03 -0.04 1.64 1.73 1pa7A1 LEU 51 HD13 -0.20 -0.04 -0.10 -0.04 0.93 0.55 1pa7A1 LEU 51 HD23 -0.94 -0.03 -0.10 -0.04 0.89 -0.22 1pa7A1 PHE 52 H 0.04 0.49 -0.29 -0.55 8.34 8.02 1pa7A1 PHE 52 HA 0.04 0.17 0.77 -0.75 4.62 4.85 1pa7A1 PHE 52 HB2 0.11 -0.06 0.13 -0.04 3.15 3.29 1pa7A1 PHE 52 HB3 0.07 0.00 0.02 -0.04 3.06 3.11 1pa7A1 PHE 52 HD2 0.08 -0.00 -0.03 -0.04 7.28 7.29 1pa7A1 PHE 52 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 1pa7A1 PHE 52 HZ -0.16 -0.07 -0.00 -0.04 7.32 7.05 1pa7A1 PRO 53 HA 0.16 -0.06 0.53 -0.51 4.44 4.56 1pa7A1 PRO 53 HB2 0.11 -0.04 0.10 -0.04 2.28 2.42 1pa7A1 PRO 53 HB3 0.15 -0.06 0.10 -0.04 2.02 2.16 1pa7A1 PRO 53 HG2 0.10 -0.05 0.07 -0.04 2.03 2.12 1pa7A1 PRO 53 HG3 0.13 0.13 0.07 -0.04 2.03 2.32 1pa7A1 PRO 53 HD2 0.11 0.04 0.12 -0.04 3.68 3.91 1pa7A1 PRO 53 HD3 0.04 0.28 -0.46 -0.04 3.65 3.47 1pa7A1 GLY 54 H 0.14 0.05 0.28 -0.55 8.43 8.35 1pa7A1 GLY 54 HA2 0.10 -0.04 0.41 -0.51 4.01 3.96 1pa7A1 GLY 54 HA3 0.10 0.17 0.74 -0.51 4.01 4.51 1pa7A1 SER 55 H 0.18 0.58 0.03 -0.55 8.46 8.71 1pa7A1 SER 55 HA 0.11 0.10 0.51 -0.75 4.49 4.46 1pa7A1 SER 55 HB2 0.17 -0.04 0.07 -0.04 3.95 4.11 1pa7A1 SER 55 HB3 0.21 0.09 0.05 -0.04 3.93 4.23 1pa7A1 ILE 56 H 0.14 0.06 -0.23 -0.55 8.25 7.67 1pa7A1 ILE 56 HA 0.11 0.17 0.69 -0.75 4.18 4.40 1pa7A1 ILE 56 HB 0.15 -0.05 -0.01 -0.04 1.89 1.94 1pa7A1 ILE 56 HG12 0.22 0.00 -0.34 -0.04 1.49 1.34 1pa7A1 ILE 56 HG13 0.20 0.20 -0.01 -0.04 1.21 1.56 1pa7A1 ILE 56 HG23 0.09 -0.03 -0.34 -0.04 0.93 0.61 1pa7A1 ILE 56 HD13 0.16 0.01 -0.06 -0.04 0.88 0.95 1pa7A1 ALA 57 H 0.06 0.20 0.04 -0.55 8.40 8.16 1pa7A1 ALA 57 HA 0.06 0.15 0.68 -0.75 4.34 4.47 1pa7A1 ALA 57 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1pa7A1 LEU 58 H 0.09 0.39 0.02 -0.55 8.37 8.32 1pa7A1 LEU 58 HA 0.10 0.02 0.14 -0.75 4.35 3.86 1pa7A1 LEU 58 HB2 0.12 -0.02 0.17 -0.04 1.64 1.87 1pa7A1 LEU 58 HB3 0.19 0.15 0.03 -0.04 1.64 1.97 1pa7A1 LEU 58 HG 0.15 -0.01 -0.02 -0.04 1.64 1.72 1pa7A1 LEU 58 HD13 0.16 0.06 0.03 -0.04 0.93 1.13 1pa7A1 LEU 58 HD23 0.27 -0.00 -0.10 -0.04 0.89 1.02 1pa7A1 LYS 59 H 0.07 0.08 -0.06 -0.55 8.42 7.96 1pa7A1 LYS 59 HA 0.09 0.14 0.35 -0.75 4.32 4.14 1pa7A1 LYS 59 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1pa7A1 LYS 59 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 1pa7A1 LYS 59 HG2 0.04 -0.09 -0.07 -0.04 1.46 1.30 1pa7A1 LYS 59 HG3 0.03 0.02 -0.12 -0.04 1.46 1.36 1pa7A1 LYS 59 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1pa7A1 LYS 59 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.67 1pa7A1 LYS 59 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1pa7A1 LYS 59 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1pa7A1 LYS 60 H 0.02 0.30 -0.50 -0.55 8.42 7.69 1pa7A1 LYS 60 HA -0.01 0.12 0.63 -0.75 4.32 4.31 1pa7A1 LYS 60 HB2 0.00 0.08 0.07 -0.04 1.87 1.98 1pa7A1 LYS 60 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1pa7A1 LYS 60 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1pa7A1 LYS 60 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 1pa7A1 LYS 60 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1pa7A1 LYS 60 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.56 1pa7A1 LYS 60 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1pa7A1 LYS 60 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1pa7A1 VAL 61 H -0.08 0.50 -0.11 -0.55 8.24 8.00 1pa7A1 VAL 61 HA -0.23 -0.04 0.44 -0.75 4.13 3.55 1pa7A1 VAL 61 HB -0.61 0.20 0.13 -0.04 2.12 1.80 1pa7A1 VAL 61 HG13 -0.90 -0.04 -0.21 -0.04 0.97 -0.23 1pa7A1 VAL 61 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.74 1pa7A1 LYS 62 H -0.24 0.13 0.13 -0.55 8.42 7.88 1pa7A1 LYS 62 HA -0.11 0.17 0.77 -0.75 4.32 4.39 1pa7A1 LYS 62 HB2 -0.10 0.00 0.22 -0.04 1.87 1.95 1pa7A1 LYS 62 HB3 -0.06 -0.10 0.06 -0.04 1.79 1.64 1pa7A1 LYS 62 HG2 -0.05 0.03 -0.01 -0.04 1.46 1.40 1pa7A1 LYS 62 HG3 -0.08 0.20 -0.09 -0.04 1.46 1.46 1pa7A1 LYS 62 HD2 -0.06 0.00 0.09 -0.04 1.69 1.68 1pa7A1 LYS 62 HD3 -0.07 -0.12 0.05 -0.04 1.68 1.51 1pa7A1 LYS 62 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1pa7A1 LYS 62 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1pa7A1 PHE 63 H -0.04 0.37 0.04 -0.55 8.34 8.15 1pa7A1 PHE 63 HA -0.06 0.03 0.39 -0.75 4.62 4.23 1pa7A1 PHE 63 HB2 -0.04 0.05 0.07 -0.04 3.15 3.19 1pa7A1 PHE 63 HB3 -0.05 0.01 0.03 -0.04 3.06 3.01 1pa7A1 PHE 63 HD2 -0.06 -0.02 -0.01 -0.04 7.28 7.16 1pa7A1 PHE 63 HE2 -0.04 0.06 -0.04 -0.04 7.38 7.32 1pa7A1 PHE 63 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1pa7A1 GLN 64 H 0.06 0.06 -0.23 -0.55 8.47 7.82 1pa7A1 GLN 64 HA 0.04 0.26 0.83 -0.75 4.36 4.73 1pa7A1 GLN 64 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1pa7A1 GLN 64 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1pa7A1 GLN 64 HG2 0.08 -0.05 -0.14 -0.04 2.40 2.25 1pa7A1 GLN 64 HG3 0.03 0.02 -0.03 -0.04 2.39 2.37 1pa7A1 GLN 64 HE21 0.01 0.01 -0.08 -0.04 6.97 6.86 1pa7A1 GLN 64 HE22 0.05 -0.01 -0.18 -0.04 7.69 7.51 1pa7A1 ALA 65 H 0.01 0.32 -0.43 -0.55 8.40 7.75 1pa7A1 ALA 65 HA -0.01 -0.04 0.42 -0.75 4.34 3.96 1pa7A1 ALA 65 HB3 0.09 -0.00 0.04 -0.04 1.41 1.49 1pa7A1 LYS 66 H -0.06 -0.01 0.25 -0.55 8.42 8.04 1pa7A1 LYS 66 HA 0.18 0.22 0.76 -0.75 4.32 4.73 1pa7A1 LYS 66 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1pa7A1 LYS 66 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 1pa7A1 LYS 66 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 1pa7A1 LYS 66 HG3 0.06 0.17 -0.09 -0.04 1.46 1.57 1pa7A1 LYS 66 HD2 0.02 0.22 -0.09 -0.04 1.69 1.79 1pa7A1 LYS 66 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1pa7A1 LYS 66 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1pa7A1 LYS 66 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 1pa7A1 LEU 67 H -0.36 0.03 0.19 -0.55 8.37 7.68 1pa7A1 LEU 67 HA -0.27 0.27 0.88 -0.75 4.35 4.46 1pa7A1 LEU 67 HB2 -0.46 -0.12 0.12 -0.04 1.64 1.14 1pa7A1 LEU 67 HB3 -0.09 0.01 0.10 -0.04 1.64 1.62 1pa7A1 LEU 67 HG -0.12 -0.11 -0.09 -0.04 1.64 1.29 1pa7A1 LEU 67 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1pa7A1 LEU 67 HD23 -0.04 0.08 -0.08 -0.04 0.89 0.81 1pa7A1 GLU 68 H -0.26 0.24 0.18 -0.55 8.60 8.21 1pa7A1 GLU 68 HA -0.50 0.16 0.35 -0.75 4.29 3.55 1pa7A1 GLU 68 HB2 -0.05 0.10 0.14 -0.04 2.09 2.24 1pa7A1 GLU 68 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.99 1pa7A1 GLU 68 HG2 0.03 -0.06 -0.11 -0.04 2.34 2.15 1pa7A1 GLU 68 HG3 0.11 0.10 0.02 -0.04 2.34 2.53 1pa7A1 HIS 69 H -0.04 0.09 -0.18 -0.55 8.41 7.74 1pa7A1 HIS 69 HA -0.04 0.10 0.42 -0.75 4.63 4.36 1pa7A1 HIS 69 HB2 -0.03 0.06 0.09 -0.04 3.26 3.34 1pa7A1 HIS 69 HB3 -0.05 0.01 0.09 -0.04 3.20 3.21 1pa7A1 HIS 69 HD2 -0.03 0.04 -0.14 -0.04 6.97 6.79 1pa7A1 HIS 69 HE1 -0.06 0.04 0.01 -0.04 7.75 7.70 1pa7A1 GLU 70 H -0.71 0.13 -0.19 -0.55 8.60 7.29 1pa7A1 GLU 70 HA -0.17 0.09 0.59 -0.75 4.29 4.05 1pa7A1 GLU 70 HB2 -0.31 0.05 0.18 -0.04 2.09 1.98 1pa7A1 GLU 70 HB3 -0.13 0.04 0.10 -0.04 1.99 1.95 1pa7A1 GLU 70 HG2 -0.26 0.09 0.07 -0.04 2.34 2.20 1pa7A1 GLU 70 HG3 -0.85 -0.08 0.08 -0.04 2.34 1.46 1pa7A1 TYR 71 H -0.22 0.37 -0.10 -0.55 8.29 7.79 1pa7A1 TYR 71 HA -0.02 0.20 0.55 -0.75 4.56 4.53 1pa7A1 TYR 71 HB2 0.05 0.10 0.17 -0.04 3.06 3.34 1pa7A1 TYR 71 HB3 0.16 0.19 0.10 -0.04 2.98 3.39 1pa7A1 TYR 71 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.13 1pa7A1 TYR 71 HE2 -0.01 0.08 -0.38 -0.04 6.85 6.50 1pa7A1 ILE 72 H 0.10 0.43 -0.19 -0.55 8.25 8.05 1pa7A1 ILE 72 HA 0.17 -0.01 0.39 -0.75 4.18 3.97 1pa7A1 ILE 72 HB 0.07 0.16 0.19 -0.04 1.89 2.27 1pa7A1 ILE 72 HG12 0.03 -0.07 -0.02 -0.04 1.49 1.39 1pa7A1 ILE 72 HG13 0.09 0.09 0.03 -0.04 1.21 1.38 1pa7A1 ILE 72 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 1pa7A1 ILE 72 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1pa7A1 GLN 73 H 0.04 0.39 -0.13 -0.55 8.47 8.22 1pa7A1 GLN 73 HA 0.03 0.00 0.47 -0.75 4.36 4.11 1pa7A1 GLN 73 HB2 -0.02 0.13 0.24 -0.04 2.15 2.46 1pa7A1 GLN 73 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1pa7A1 GLN 73 HG2 0.03 -0.03 0.07 -0.04 2.40 2.43 1pa7A1 GLN 73 HG3 0.04 0.19 0.15 -0.04 2.39 2.73 1pa7A1 GLN 73 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 1pa7A1 GLN 73 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 1pa7A1 ASN 74 H 0.00 0.54 -0.12 -0.55 8.53 8.41 1pa7A1 ASN 74 HA -0.10 0.00 0.47 -0.75 4.76 4.38 1pa7A1 ASN 74 HB2 -0.12 0.29 0.29 -0.04 2.88 3.29 1pa7A1 ASN 74 HB3 -0.26 -0.13 -0.06 -0.04 2.79 2.30 1pa7A1 ASN 74 HD21 -0.15 0.28 0.14 -0.04 7.03 7.25 1pa7A1 ASN 74 HD22 -0.13 0.40 0.14 -0.04 7.74 8.11 1pa7A1 PHE 75 H 0.13 0.63 -0.09 -0.55 8.34 8.45 1pa7A1 PHE 75 HA -0.06 -0.02 0.49 -0.75 4.62 4.28 1pa7A1 PHE 75 HB2 -0.04 0.13 0.14 -0.04 3.15 3.34 1pa7A1 PHE 75 HB3 -0.09 -0.08 -0.00 -0.04 3.06 2.84 1pa7A1 PHE 75 HD2 -0.09 0.09 -0.08 -0.04 7.28 7.15 1pa7A1 PHE 75 HE2 -0.17 0.13 -0.14 -0.04 7.38 7.16 1pa7A1 PHE 75 HZ 0.08 0.01 -0.09 -0.04 7.32 7.28 1pa7A1 LYS 76 H 0.08 0.56 -0.20 -0.55 8.42 8.30 1pa7A1 LYS 76 HA 0.03 -0.00 0.60 -0.75 4.32 4.19 1pa7A1 LYS 76 HB2 0.03 0.15 0.19 -0.04 1.87 2.20 1pa7A1 LYS 76 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 1pa7A1 LYS 76 HG2 0.02 -0.06 0.04 -0.04 1.46 1.43 1pa7A1 LYS 76 HG3 0.04 0.13 0.05 -0.04 1.46 1.64 1pa7A1 LYS 76 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1pa7A1 LYS 76 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1pa7A1 LYS 76 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1pa7A1 LYS 76 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1pa7A1 ILE 77 H -0.01 0.50 -0.11 -0.55 8.25 8.08 1pa7A1 ILE 77 HA 0.02 0.02 0.54 -0.75 4.18 4.00 1pa7A1 ILE 77 HB -0.05 0.19 0.20 -0.04 1.89 2.19 1pa7A1 ILE 77 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.42 1pa7A1 ILE 77 HG13 -0.01 0.05 0.07 -0.04 1.21 1.27 1pa7A1 ILE 77 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1pa7A1 ILE 77 HD13 -0.05 -0.00 -0.18 -0.04 0.88 0.60 1pa7A1 LEU 78 H -0.05 0.52 -0.11 -0.55 8.37 8.19 1pa7A1 LEU 78 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1pa7A1 LEU 78 HB2 -0.11 0.02 0.07 -0.04 1.64 1.58 1pa7A1 LEU 78 HB3 -0.08 0.12 0.16 -0.04 1.64 1.80 1pa7A1 LEU 78 HG -0.61 0.01 -0.20 -0.04 1.64 0.79 1pa7A1 LEU 78 HD13 0.21 -0.02 -0.18 -0.04 0.93 0.90 1pa7A1 LEU 78 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1pa7A1 GLN 79 H -0.03 0.58 -0.13 -0.55 8.47 8.34 1pa7A1 GLN 79 HA -0.10 -0.00 0.39 -0.75 4.36 3.89 1pa7A1 GLN 79 HB2 0.01 0.12 0.24 -0.04 2.15 2.48 1pa7A1 GLN 79 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1pa7A1 GLN 79 HG2 -0.06 -0.06 0.09 -0.04 2.40 2.32 1pa7A1 GLN 79 HG3 -0.03 0.17 0.11 -0.04 2.39 2.59 1pa7A1 GLN 79 HE21 -0.05 -0.04 0.04 -0.04 6.97 6.88 1pa7A1 GLN 79 HE22 -0.05 -0.04 0.09 -0.04 7.69 7.64 1pa7A1 ALA 80 H 0.03 0.51 -0.16 -0.55 8.40 8.24 1pa7A1 ALA 80 HA 0.06 -0.00 0.50 -0.75 4.34 4.15 1pa7A1 ALA 80 HB3 0.05 0.02 0.15 -0.04 1.41 1.58 1pa7A1 GLY 81 H 0.10 0.39 -0.17 -0.55 8.43 8.21 1pa7A1 GLY 81 HA2 0.15 0.24 0.57 -0.51 4.01 4.45 1pa7A1 GLY 81 HA3 0.22 -0.01 0.29 -0.51 4.01 4.01 1pa7A1 PHE 82 H 0.33 0.53 -0.04 -0.55 8.34 8.61 1pa7A1 PHE 82 HA 0.10 -0.02 0.43 -0.75 4.62 4.39 1pa7A1 PHE 82 HB2 0.08 0.08 0.21 -0.04 3.15 3.47 1pa7A1 PHE 82 HB3 0.04 0.12 0.02 -0.04 3.06 3.21 1pa7A1 PHE 82 HD2 0.11 0.09 -0.07 -0.04 7.28 7.37 1pa7A1 PHE 82 HE2 0.26 -0.03 -0.11 -0.04 7.38 7.46 1pa7A1 PHE 82 HZ 0.58 -0.06 -0.08 -0.04 7.32 7.71 1pa7A1 LYS 83 H 0.18 0.54 -0.15 -0.55 8.42 8.44 1pa7A1 LYS 83 HA 0.09 0.02 0.34 -0.75 4.32 4.01 1pa7A1 LYS 83 HB2 0.08 -0.02 0.12 -0.04 1.87 2.01 1pa7A1 LYS 83 HB3 0.07 0.09 0.19 -0.04 1.79 2.10 1pa7A1 LYS 83 HG2 0.04 0.03 -0.15 -0.04 1.46 1.35 1pa7A1 LYS 83 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 1pa7A1 LYS 83 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1pa7A1 LYS 83 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1pa7A1 LYS 83 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1pa7A1 LYS 83 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1pa7A1 ARG 84 H 0.09 0.52 -0.07 -0.55 8.46 8.45 1pa7A1 ARG 84 HA 0.03 -0.04 0.41 -0.75 4.34 3.99 1pa7A1 ARG 84 HB2 0.06 -0.03 0.19 -0.04 1.90 2.07 1pa7A1 ARG 84 HB3 0.08 0.15 0.24 -0.04 1.80 2.23 1pa7A1 ARG 84 HG2 0.02 0.02 -0.13 -0.04 1.67 1.54 1pa7A1 ARG 84 HG3 0.02 -0.07 0.09 -0.04 1.67 1.67 1pa7A1 ARG 84 HD2 0.07 0.16 0.10 -0.04 3.22 3.51 1pa7A1 ARG 84 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 1pa7A1 MET 85 H 0.05 0.37 -0.37 -0.55 8.47 7.98 1pa7A1 MET 85 HA -0.13 0.18 0.68 -0.75 4.52 4.50 1pa7A1 MET 85 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 1pa7A1 MET 85 HB3 -0.35 -0.12 0.14 -0.04 2.03 1.66 1pa7A1 MET 85 HG2 0.01 0.14 0.02 -0.04 2.63 2.75 1pa7A1 MET 85 HG3 -0.26 -0.06 -0.02 -0.04 2.56 2.18 1pa7A1 MET 85 HE3 -0.80 -0.00 -0.02 -0.04 2.10 1.24 1pa7A1 GLY 86 H 0.01 0.42 -0.24 -0.55 8.43 8.07 1pa7A1 GLY 86 HA2 0.01 -0.00 0.27 -0.51 4.01 3.78 1pa7A1 GLY 86 HA3 -0.01 0.05 0.43 -0.51 4.01 3.96 1pa7A1 VAL 87 H -0.02 0.59 -0.06 -0.55 8.24 8.20 1pa7A1 VAL 87 HA -0.08 0.07 0.48 -0.75 4.13 3.84 1pa7A1 VAL 87 HB -0.40 -0.04 0.15 -0.04 2.12 1.79 1pa7A1 VAL 87 HG13 -0.97 -0.06 -0.07 -0.04 0.97 -0.17 1pa7A1 VAL 87 HG23 -0.15 0.03 -0.08 -0.04 0.95 0.70 1pa7A1 ASP 88 H -0.05 0.11 0.13 -0.55 8.40 8.04 1pa7A1 ASP 88 HA 0.01 0.27 0.65 -0.75 4.63 4.81 1pa7A1 ASP 88 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 1pa7A1 ASP 88 HB3 0.05 0.10 -0.05 -0.04 2.70 2.76 1pa7A1 LYS 89 H -0.16 0.05 -0.21 -0.55 8.42 7.54 1pa7A1 LYS 89 HA -0.24 0.02 0.48 -0.75 4.32 3.83 1pa7A1 LYS 89 HB2 -0.60 0.01 0.06 -0.04 1.87 1.30 1pa7A1 LYS 89 HB3 -0.37 0.00 -0.02 -0.04 1.79 1.37 1pa7A1 LYS 89 HG2 -2.22 -0.04 -0.13 -0.04 1.46 -0.98 1pa7A1 LYS 89 HG3 -0.47 0.08 -0.49 -0.04 1.46 0.54 1pa7A1 LYS 89 HD2 -0.59 -0.04 0.06 -0.04 1.69 1.07 1pa7A1 LYS 89 HD3 -1.57 0.04 0.01 -0.04 1.68 0.13 1pa7A1 LYS 89 HE2 -1.46 -0.04 -0.03 -0.04 2.99 1.41 1pa7A1 LYS 89 HE3 -0.44 0.09 0.00 -0.04 2.99 2.61 1pa7A1 ILE 90 H -0.14 0.11 0.18 -0.55 8.25 7.84 1pa7A1 ILE 90 HA -0.02 0.13 0.64 -0.75 4.18 4.17 1pa7A1 ILE 90 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 1pa7A1 ILE 90 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.47 1pa7A1 ILE 90 HG13 -0.04 0.09 0.05 -0.04 1.21 1.27 1pa7A1 ILE 90 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 1pa7A1 ILE 90 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1pa7A1 ILE 91 H -0.06 0.20 0.13 -0.55 8.25 7.97 1pa7A1 ILE 91 HA -0.18 0.17 0.58 -0.75 4.18 4.00 1pa7A1 ILE 91 HB -0.18 -0.03 0.13 -0.04 1.89 1.76 1pa7A1 ILE 91 HG12 0.13 0.02 -0.13 -0.04 1.49 1.47 1pa7A1 ILE 91 HG13 0.02 0.13 -0.06 -0.04 1.21 1.25 1pa7A1 ILE 91 HG23 -0.63 -0.03 -0.17 -0.04 0.93 0.06 1pa7A1 ILE 91 HD13 -0.56 0.01 -0.08 -0.04 0.88 0.21 1pa7A1 PRO 92 HA -0.17 0.12 0.54 -0.51 4.44 4.42 1pa7A1 PRO 92 HB2 -0.13 -0.10 0.18 -0.04 2.28 2.18 1pa7A1 PRO 92 HB3 -0.11 0.11 0.07 -0.04 2.02 2.05 1pa7A1 PRO 92 HG2 -0.26 -0.05 0.08 -0.04 2.03 1.75 1pa7A1 PRO 92 HG3 -0.07 0.08 0.08 -0.04 2.03 2.07 1pa7A1 PRO 92 HD2 -0.56 0.08 0.15 -0.04 3.68 3.30 1pa7A1 PRO 92 HD3 -0.12 0.35 0.21 -0.04 3.65 4.05 1pa7A1 VAL 93 H -0.26 0.56 0.02 -0.55 8.24 8.01 1pa7A1 VAL 93 HA -0.77 0.04 0.10 -0.75 4.13 2.76 1pa7A1 VAL 93 HB -0.19 -0.01 0.11 -0.04 2.12 1.99 1pa7A1 VAL 93 HG13 -0.21 0.02 -0.14 -0.04 0.97 0.59 1pa7A1 VAL 93 HG23 -0.28 0.07 -0.02 -0.04 0.95 0.67 1pa7A1 ASP 94 H -0.15 0.14 -0.09 -0.55 8.40 7.74 1pa7A1 ASP 94 HA -0.08 0.08 0.31 -0.75 4.63 4.18 1pa7A1 ASP 94 HB2 -0.05 0.05 0.02 -0.04 2.71 2.68 1pa7A1 ASP 94 HB3 -0.06 0.03 0.08 -0.04 2.70 2.71 1pa7A1 LYS 95 H -0.13 0.16 -0.35 -0.55 8.42 7.55 1pa7A1 LYS 95 HA -0.05 0.08 0.51 -0.75 4.32 4.12 1pa7A1 LYS 95 HB2 -0.10 0.15 0.13 -0.04 1.87 2.00 1pa7A1 LYS 95 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.61 1pa7A1 LYS 95 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 1pa7A1 LYS 95 HG3 -0.06 -0.05 -0.03 -0.04 1.46 1.28 1pa7A1 LYS 95 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 1pa7A1 LYS 95 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1pa7A1 LYS 95 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1pa7A1 LYS 95 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1pa7A1 LEU 96 H -0.25 0.50 -0.02 -0.55 8.37 8.06 1pa7A1 LEU 96 HA -0.07 -0.08 0.17 -0.75 4.35 3.62 1pa7A1 LEU 96 HB2 -0.64 0.08 0.03 -0.04 1.64 1.08 1pa7A1 LEU 96 HB3 -0.11 -0.03 -0.05 -0.04 1.64 1.41 1pa7A1 LEU 96 HG -0.38 0.19 -0.06 -0.04 1.64 1.35 1pa7A1 LEU 96 HD13 -0.84 -0.01 -0.12 -0.04 0.93 -0.08 1pa7A1 LEU 96 HD23 -0.03 -0.04 -0.16 -0.04 0.89 0.61 1pa7A1 VAL 97 H -0.15 0.54 -0.19 -0.55 8.24 7.89 1pa7A1 VAL 97 HA 0.11 0.17 0.32 -0.75 4.13 3.98 1pa7A1 VAL 97 HB 0.26 -0.07 0.11 -0.04 2.12 2.37 1pa7A1 VAL 97 HG13 0.09 0.05 -0.08 -0.04 0.97 0.98 1pa7A1 VAL 97 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1pa7A1 LYS 98 H 0.01 0.37 -0.49 -0.55 8.42 7.76 1pa7A1 LYS 98 HA 0.07 0.05 0.47 -0.75 4.32 4.16 1pa7A1 LYS 98 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1pa7A1 LYS 98 HB3 0.03 -0.06 0.10 -0.04 1.79 1.83 1pa7A1 LYS 98 HG2 -0.00 0.25 0.16 -0.04 1.46 1.83 1pa7A1 LYS 98 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 1pa7A1 LYS 98 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 1pa7A1 LYS 98 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1pa7A1 LYS 98 HE2 -0.01 0.20 0.04 -0.04 2.99 3.19 1pa7A1 LYS 98 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1pa7A1 GLY 99 H 0.04 0.44 -0.16 -0.55 8.43 8.21 1pa7A1 GLY 99 HA2 0.04 0.10 0.32 -0.51 4.01 3.95 1pa7A1 GLY 99 HA3 0.07 0.08 0.25 -0.51 4.01 3.90 1pa7A1 LYS 100 H 0.05 0.12 -0.06 -0.55 8.42 7.98 1pa7A1 LYS 100 HA 0.09 0.22 0.85 -0.75 4.32 4.74 1pa7A1 LYS 100 HB2 0.06 -0.09 -0.01 -0.04 1.87 1.79 1pa7A1 LYS 100 HB3 0.09 -0.08 0.08 -0.04 1.79 1.84 1pa7A1 LYS 100 HG2 0.04 0.04 -0.19 -0.04 1.46 1.31 1pa7A1 LYS 100 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 1pa7A1 LYS 100 HD2 0.06 -0.07 0.00 -0.04 1.69 1.63 1pa7A1 LYS 100 HD3 0.06 0.13 -0.43 -0.04 1.68 1.39 1pa7A1 LYS 100 HE2 0.04 0.11 -0.03 -0.04 2.99 3.07 1pa7A1 LYS 100 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1pa7A1 PHE 101 H 0.22 0.21 0.15 -0.55 8.34 8.37 1pa7A1 PHE 101 HA 0.05 0.04 0.17 -0.75 4.62 4.13 1pa7A1 PHE 101 HB2 0.00 0.05 0.12 -0.04 3.15 3.28 1pa7A1 PHE 101 HB3 0.02 0.03 0.17 -0.04 3.06 3.24 1pa7A1 PHE 101 HD2 -0.02 -0.05 -0.05 -0.04 7.28 7.12 1pa7A1 PHE 101 HE2 -0.19 0.00 -0.00 -0.04 7.38 7.15 1pa7A1 PHE 101 HZ -0.93 0.01 0.01 -0.04 7.32 6.37 1pa7A1 GLN 102 H 0.20 0.13 -0.01 -0.55 8.47 8.25 1pa7A1 GLN 102 HA 0.11 0.08 0.17 -0.75 4.36 3.97 1pa7A1 GLN 102 HB2 0.12 -0.00 0.10 -0.04 2.15 2.32 1pa7A1 GLN 102 HB3 0.13 0.08 0.01 -0.04 2.02 2.20 1pa7A1 GLN 102 HG2 0.30 -0.10 0.07 -0.04 2.40 2.63 1pa7A1 GLN 102 HG3 0.15 0.08 0.04 -0.04 2.39 2.62 1pa7A1 GLN 102 HE21 0.45 0.06 -0.02 -0.04 6.97 7.42 1pa7A1 GLN 102 HE22 0.69 -0.12 -0.10 -0.04 7.69 8.12 1pa7A1 ASP 103 H 0.06 0.09 -0.14 -0.55 8.40 7.86 1pa7A1 ASP 103 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1pa7A1 ASP 103 HB2 0.03 0.02 -0.03 -0.04 2.71 2.68 1pa7A1 ASP 103 HB3 0.01 0.03 -0.14 -0.04 2.70 2.56 1pa7A1 ASN 104 H 0.03 0.31 -0.28 -0.55 8.53 8.04 1pa7A1 ASN 104 HA 0.15 0.06 0.48 -0.75 4.76 4.69 1pa7A1 ASN 104 HB2 0.02 0.15 0.02 -0.04 2.88 3.03 1pa7A1 ASN 104 HB3 0.09 0.01 -0.16 -0.04 2.79 2.69 1pa7A1 ASN 104 HD21 0.03 0.38 0.21 -0.04 7.03 7.61 1pa7A1 ASN 104 HD22 0.04 0.30 0.12 -0.04 7.74 8.16 1pa7A1 PHE 105 H -0.08 0.63 -0.08 -0.55 8.34 8.26 1pa7A1 PHE 105 HA -0.09 0.01 0.47 -0.75 4.62 4.25 1pa7A1 PHE 105 HB2 -1.07 0.02 0.09 -0.04 3.15 2.14 1pa7A1 PHE 105 HB3 -0.31 0.07 0.07 -0.04 3.06 2.85 1pa7A1 PHE 105 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.22 1pa7A1 PHE 105 HE2 0.12 0.01 -0.07 -0.04 7.38 7.40 1pa7A1 PHE 105 HZ 0.12 0.04 -0.13 -0.04 7.32 7.31 1pa7A1 GLU 106 H 0.07 0.58 -0.07 -0.55 8.60 8.63 1pa7A1 GLU 106 HA -0.05 0.03 0.47 -0.75 4.29 3.99 1pa7A1 GLU 106 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 1pa7A1 GLU 106 HB3 0.08 0.08 0.17 -0.04 1.99 2.28 1pa7A1 GLU 106 HG2 0.08 0.01 -0.21 -0.04 2.34 2.18 1pa7A1 GLU 106 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 1pa7A1 PHE 107 H 0.24 0.46 -0.19 -0.55 8.34 8.30 1pa7A1 PHE 107 HA 0.14 0.06 0.36 -0.75 4.62 4.43 1pa7A1 PHE 107 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 1pa7A1 PHE 107 HB3 0.12 0.06 0.10 -0.04 3.06 3.30 1pa7A1 PHE 107 HD2 -0.07 0.02 -0.07 -0.04 7.28 7.11 1pa7A1 PHE 107 HE2 -0.61 0.03 -0.09 -0.04 7.38 6.67 1pa7A1 PHE 107 HZ 0.25 0.06 -0.09 -0.04 7.32 7.49 1pa7A1 VAL 108 H 0.26 0.50 -0.17 -0.55 8.24 8.28 1pa7A1 VAL 108 HA 0.31 0.01 0.36 -0.75 4.13 4.06 1pa7A1 VAL 108 HB 0.40 0.06 0.10 -0.04 2.12 2.63 1pa7A1 VAL 108 HG13 0.20 0.01 -0.01 -0.04 0.97 1.13 1pa7A1 VAL 108 HG23 0.42 -0.02 -0.01 -0.04 0.95 1.30 1pa7A1 GLN 109 H -0.07 0.51 -0.27 -0.55 8.47 8.09 1pa7A1 GLN 109 HA -0.15 -0.01 0.46 -0.75 4.36 3.91 1pa7A1 GLN 109 HB2 -0.12 0.15 0.15 -0.04 2.15 2.29 1pa7A1 GLN 109 HB3 -0.14 -0.03 0.03 -0.04 2.02 1.84 1pa7A1 GLN 109 HG2 -0.68 0.18 0.09 -0.04 2.40 1.96 1pa7A1 GLN 109 HG3 -0.47 -0.05 0.01 -0.04 2.39 1.84 1pa7A1 GLN 109 HE21 -0.18 0.53 0.11 -0.04 6.97 7.39 1pa7A1 GLN 109 HE22 -1.62 -0.08 -0.02 -0.04 7.69 5.93 1pa7A1 TRP 110 H 0.11 0.39 -0.16 -0.55 7.97 7.77 1pa7A1 TRP 110 HA -0.12 0.06 0.51 -0.75 4.62 4.31 1pa7A1 TRP 110 HB2 -0.11 -0.02 0.08 -0.04 3.23 3.14 1pa7A1 TRP 110 HB3 -0.29 0.11 0.17 -0.04 3.23 3.18 1pa7A1 TRP 110 HD1 -0.10 -0.01 -0.10 -0.04 7.22 6.97 1pa7A1 TRP 110 HE1 -0.20 0.35 0.05 -0.04 10.20 10.36 1pa7A1 TRP 110 HE3 -0.86 0.07 -0.10 -0.04 7.59 6.67 1pa7A1 TRP 110 HZ2 -0.47 -0.04 0.02 -0.04 7.44 6.91 1pa7A1 TRP 110 HZ3 0.14 -0.01 -0.09 -0.04 7.13 7.13 1pa7A1 TRP 110 HH2 -1.03 0.04 -0.06 -0.04 7.19 6.09 1pa7A1 PHE 111 H 0.00 0.58 -0.06 -0.55 8.34 8.31 1pa7A1 PHE 111 HA -0.92 0.03 0.29 -0.75 4.62 3.27 1pa7A1 PHE 111 HB2 -0.42 0.03 0.05 -0.04 3.15 2.77 1pa7A1 PHE 111 HB3 0.09 0.01 0.09 -0.04 3.06 3.21 1pa7A1 PHE 111 HD2 0.29 0.01 -0.18 -0.04 7.28 7.37 1pa7A1 PHE 111 HE2 0.38 0.03 -0.09 -0.04 7.38 7.66 1pa7A1 PHE 111 HZ 0.59 0.06 -0.11 -0.04 7.32 7.82 1pa7A1 LYS 112 H -0.09 0.63 -0.18 -0.55 8.42 8.23 1pa7A1 LYS 112 HA -0.61 0.01 0.42 -0.75 4.32 3.39 1pa7A1 LYS 112 HB2 -0.52 -0.04 0.09 -0.04 1.87 1.36 1pa7A1 LYS 112 HB3 -0.32 0.12 0.13 -0.04 1.79 1.67 1pa7A1 LYS 112 HG2 -0.60 -0.06 -0.03 -0.04 1.46 0.73 1pa7A1 LYS 112 HG3 -0.54 0.04 -0.22 -0.04 1.46 0.70 1pa7A1 LYS 112 HD2 -1.18 -0.03 0.07 -0.04 1.69 0.52 1pa7A1 LYS 112 HD3 -3.30 -0.02 0.01 -0.04 1.68 -1.67 1pa7A1 LYS 112 HE2 -2.23 0.02 -0.03 -0.04 2.99 0.71 1pa7A1 LYS 112 HE3 -0.98 -0.05 -0.04 -0.04 2.99 1.89 1pa7A1 LYS 113 H -0.38 0.40 -0.27 -0.55 8.42 7.61 1pa7A1 LYS 113 HA -0.29 -0.00 0.45 -0.75 4.32 3.72 1pa7A1 LYS 113 HB2 -0.41 0.12 0.13 -0.04 1.87 1.67 1pa7A1 LYS 113 HB3 -0.24 -0.03 -0.01 -0.04 1.79 1.47 1pa7A1 LYS 113 HG2 -0.17 -0.04 -0.03 -0.04 1.46 1.18 1pa7A1 LYS 113 HG3 -0.22 0.06 0.05 -0.04 1.46 1.30 1pa7A1 LYS 113 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.46 1pa7A1 LYS 113 HD3 -0.08 -0.00 -0.07 -0.04 1.68 1.48 1pa7A1 LYS 113 HE2 -0.08 0.13 -0.12 -0.04 2.99 2.87 1pa7A1 LYS 113 HE3 -0.11 -0.02 -0.10 -0.04 2.99 2.72 1pa7A1 PHE 114 H -0.81 0.52 -0.12 -0.55 8.34 7.38 1pa7A1 PHE 114 HA -0.55 0.06 0.39 -0.75 4.62 3.77 1pa7A1 PHE 114 HB2 -1.73 -0.07 0.07 -0.04 3.15 1.38 1pa7A1 PHE 114 HB3 -1.47 0.07 0.17 -0.04 3.06 1.79 1pa7A1 PHE 114 HD2 -0.69 -0.02 -0.02 -0.04 7.28 6.51 1pa7A1 PHE 114 HE2 -0.07 0.01 -0.11 -0.04 7.38 7.17 1pa7A1 PHE 114 HZ 0.03 0.03 -0.08 -0.04 7.32 7.26 1pa7A1 PHE 115 H -0.44 0.69 -0.06 -0.55 8.34 7.98 1pa7A1 PHE 115 HA -0.57 0.03 0.40 -0.75 4.62 3.73 1pa7A1 PHE 115 HB2 -0.33 -0.02 0.07 -0.04 3.15 2.83 1pa7A1 PHE 115 HB3 -0.43 0.06 0.18 -0.04 3.06 2.83 1pa7A1 PHE 115 HD2 -0.14 0.02 -0.14 -0.04 7.28 6.98 1pa7A1 PHE 115 HE2 -0.10 0.02 -0.06 -0.04 7.38 7.20 1pa7A1 PHE 115 HZ -0.72 0.03 -0.06 -0.04 7.32 6.53 1pa7A1 ASP 116 H -0.24 0.64 -0.10 -0.55 8.40 8.15 1pa7A1 ASP 116 HA -0.12 -0.01 0.37 -0.75 4.63 4.12 1pa7A1 ASP 116 HB2 -0.22 0.07 0.17 -0.04 2.71 2.69 1pa7A1 ASP 116 HB3 -0.15 -0.05 0.04 -0.04 2.70 2.50 1pa7A1 ALA 117 H -0.33 0.46 -0.30 -0.55 8.40 7.68 1pa7A1 ALA 117 HA -0.18 0.00 0.51 -0.75 4.34 3.92 1pa7A1 ALA 117 HB3 -0.22 0.00 0.07 -0.04 1.41 1.22 1pa7A1 ASN 118 H -0.48 0.34 -0.33 -0.55 8.53 7.52 1pa7A1 ASN 118 HA -0.24 0.15 0.94 -0.75 4.76 4.85 1pa7A1 ASN 118 HB2 -0.76 0.07 0.08 -0.04 2.88 2.22 1pa7A1 ASN 118 HB3 -0.48 -0.04 0.04 -0.04 2.79 2.27 1pa7A1 ASN 118 HD21 -0.44 0.39 0.10 -0.04 7.03 7.03 1pa7A1 ASN 118 HD22 -1.19 0.44 0.06 -0.04 7.74 7.01 1pa7A1 TYR 119 H -0.41 0.37 0.11 -0.55 8.29 7.81 1pa7A1 TYR 119 HA -0.57 0.04 0.53 -0.75 4.56 3.81 1pa7A1 TYR 119 HB2 -1.42 0.04 0.08 -0.04 3.06 1.73 1pa7A1 TYR 119 HB3 -0.44 0.03 0.12 -0.04 2.98 2.66 1pa7A1 TYR 119 HD2 -0.17 0.08 0.00 -0.04 7.15 7.02 1pa7A1 TYR 119 HE2 0.06 0.10 -0.04 -0.04 6.85 6.93 1pa7A1 ASP 120 H -0.43 0.15 0.27 -0.55 8.40 7.85 1pa7A1 ASP 120 HA -0.31 0.21 0.66 -0.75 4.63 4.43 1pa7A1 ASP 120 HB2 -0.17 -0.05 0.18 -0.04 2.71 2.63 1pa7A1 ASP 120 HB3 -0.18 0.13 0.11 -0.04 2.70 2.72 1pa7A1 GLY 121 H -2.12 0.08 -0.11 -0.55 8.43 5.73 1pa7A1 GLY 121 HA2 -0.65 0.00 0.26 -0.51 4.01 3.10 1pa7A1 GLY 121 HA3 -0.33 0.14 0.66 -0.51 4.01 3.97 1pa7A1 LYS 122 H -0.27 0.01 -0.14 -0.55 8.42 7.47 1pa7A1 LYS 122 HA -0.00 -0.01 0.29 -0.75 4.32 3.84 1pa7A1 LYS 122 HB2 0.06 0.02 0.10 -0.04 1.87 2.01 1pa7A1 LYS 122 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.80 1pa7A1 LYS 122 HG2 0.13 -0.10 0.06 -0.04 1.46 1.51 1pa7A1 LYS 122 HG3 0.21 0.01 -0.31 -0.04 1.46 1.33 1pa7A1 LYS 122 HD2 0.11 0.14 0.06 -0.04 1.69 1.95 1pa7A1 LYS 122 HD3 0.12 -0.06 0.03 -0.04 1.68 1.72 1pa7A1 LYS 122 HE2 0.05 -0.02 0.03 -0.04 2.99 3.00 1pa7A1 LYS 122 HE3 0.01 -0.11 0.06 -0.04 2.99 2.91 1pa7A1 ASP 123 H 0.07 0.04 0.19 -0.55 8.40 8.15 1pa7A1 ASP 123 HA 0.15 0.10 0.72 -0.75 4.63 4.84 1pa7A1 ASP 123 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 1pa7A1 ASP 123 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 1pa7A1 TYR 124 H 0.17 0.25 0.14 -0.55 8.29 8.31 1pa7A1 TYR 124 HA 0.04 0.07 0.65 -0.75 4.56 4.57 1pa7A1 TYR 124 HB2 0.11 0.15 -0.31 -0.04 3.06 2.98 1pa7A1 TYR 124 HB3 0.07 0.02 0.03 -0.04 2.98 3.05 1pa7A1 TYR 124 HD2 0.01 0.08 -0.10 -0.04 7.15 7.11 1pa7A1 TYR 124 HE2 -0.02 -0.02 -0.15 -0.04 6.85 6.62 1pa7A1 ASP 125 H -0.37 0.20 0.03 -0.55 8.40 7.71 1pa7A1 ASP 125 HA -0.14 0.24 0.89 -0.75 4.63 4.86 1pa7A1 ASP 125 HB2 -0.11 0.06 0.05 -0.04 2.71 2.67 1pa7A1 ASP 125 HB3 -0.20 0.01 0.19 -0.04 2.70 2.66 1pa7A1 PRO 126 HA -0.32 0.07 0.39 -0.51 4.44 4.08 1pa7A1 PRO 126 HB2 -0.11 0.18 -0.02 -0.04 2.28 2.28 1pa7A1 PRO 126 HB3 0.11 0.06 0.07 -0.04 2.02 2.21 1pa7A1 PRO 126 HG2 -0.10 0.01 -0.19 -0.04 2.03 1.70 1pa7A1 PRO 126 HG3 -0.04 0.26 -0.08 -0.04 2.03 2.13 1pa7A1 PRO 126 HD2 -0.09 -0.01 0.25 -0.04 3.68 3.78 1pa7A1 PRO 126 HD3 -0.00 0.48 0.11 -0.04 3.65 4.19 1pa7A1 VAL 127 H -0.16 0.11 -0.15 -0.55 8.24 7.50 1pa7A1 VAL 127 HA -0.18 0.17 0.54 -0.75 4.13 3.91 1pa7A1 VAL 127 HB -0.11 -0.08 0.08 -0.04 2.12 1.97 1pa7A1 VAL 127 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.76 1pa7A1 VAL 127 HG23 -0.10 0.03 0.04 -0.04 0.95 0.89 1pa7A1 ALA 128 H -0.16 0.05 -0.17 -0.55 8.40 7.57 1pa7A1 ALA 128 HA -0.11 0.06 0.29 -0.75 4.34 3.83 1pa7A1 ALA 128 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1pa7A1 ALA 129 H -0.24 0.22 -0.58 -0.55 8.40 7.25 1pa7A1 ALA 129 HA -0.09 0.04 0.40 -0.75 4.34 3.93 1pa7A1 ALA 129 HB3 -0.17 0.02 0.03 -0.04 1.41 1.25 1pa7A1 ARG 130 H -0.23 0.45 -0.51 -0.55 8.46 7.61 1pa7A1 ARG 130 HA -0.53 0.09 0.41 -0.75 4.34 3.56 1pa7A1 ARG 130 HB2 -0.35 0.17 0.15 -0.04 1.90 1.84 1pa7A1 ARG 130 HB3 -0.57 -0.10 0.06 -0.04 1.80 1.15 1pa7A1 ARG 130 HG2 -1.55 -0.07 -0.06 -0.04 1.67 -0.05 1pa7A1 ARG 130 HG3 -0.48 0.31 0.04 -0.04 1.67 1.50 1pa7A1 ARG 130 HD2 -0.67 -0.09 -0.01 -0.04 3.22 2.41 1pa7A1 ARG 130 HD3 -0.51 -0.07 -0.04 -0.04 3.22 2.55