============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 18.152 18.667 47.906 -99.200 -91.000 TYR 21 0.840 3.124 17.053 40.547 -99.200 -91.000 TYR 24 0.840 -3.109 18.945 40.612 -99.200 -91.000 TYR 45 0.840 -7.135 11.458 51.807 -99.200 -91.000 HIS 47 0.900 3.907 12.771 50.581 -99.200 -91.000 TYR 51 0.840 5.291 13.442 54.689 -99.200 -91.000 TYR 64 0.840 14.373 10.854 52.707 -99.200 -91.000 TYR 66 0.840 16.608 9.880 46.867 -99.200 -91.000 TRP 68 1.040 17.470 8.127 39.043 -99.200 -91.000 TRP6 68 1.020 15.106 8.006 39.048 -99.200 -91.000 TYR 103 0.840 -0.488 18.574 36.817 -99.200 -91.000 TYR 107 0.840 -8.656 20.255 39.540 -99.200 -91.000 TYR 109 0.840 0.040 28.130 40.845 -99.200 -91.000 HIS 110 0.900 -9.246 23.642 44.334 -99.200 -91.000 PHE 114 1.000 -13.841 28.698 45.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa0A1 SER 1 HA 0.02 0.28 -0.08 -0.75 4.49 3.96 1pa0A1 SER 1 HB2 0.02 0.20 0.01 -0.04 3.95 4.14 1pa0A1 SER 1 HB3 -0.02 0.11 -0.60 -0.04 3.93 3.38 1pa0A1 LEU 2 H 0.06 0.40 0.20 -0.55 8.37 8.47 1pa0A1 LEU 2 HA 0.09 0.06 0.41 -0.75 4.35 4.16 1pa0A1 LEU 2 HB2 0.08 0.01 0.13 -0.04 1.64 1.82 1pa0A1 LEU 2 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1pa0A1 LEU 2 HG 0.07 0.08 0.15 -0.04 1.64 1.91 1pa0A1 LEU 2 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 1pa0A1 LEU 2 HD23 0.12 0.00 0.00 -0.04 0.89 0.97 1pa0A1 PHE 3 H 0.16 0.14 -0.33 -0.55 8.34 7.76 1pa0A1 PHE 3 HA -0.01 0.07 0.45 -0.75 4.62 4.38 1pa0A1 PHE 3 HB2 -0.02 0.02 0.06 -0.04 3.15 3.16 1pa0A1 PHE 3 HB3 -0.05 0.02 0.05 -0.04 3.06 3.04 1pa0A1 PHE 3 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.19 1pa0A1 PHE 3 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1pa0A1 PHE 3 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1pa0A1 GLU 4 H -0.06 0.27 -0.15 -0.55 8.60 8.12 1pa0A1 GLU 4 HA -0.25 0.04 0.40 -0.75 4.29 3.73 1pa0A1 GLU 4 HB2 -0.41 0.27 0.15 -0.04 2.09 2.06 1pa0A1 GLU 4 HB3 -0.25 -0.04 -0.07 -0.04 1.99 1.59 1pa0A1 GLU 4 HG2 -1.07 0.02 0.05 -0.04 2.34 1.30 1pa0A1 GLU 4 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 1pa0A1 LEU 5 H -0.03 0.59 -0.07 -0.55 8.37 8.31 1pa0A1 LEU 5 HA -0.04 0.01 0.33 -0.75 4.35 3.90 1pa0A1 LEU 5 HB2 0.14 0.07 0.06 -0.04 1.64 1.87 1pa0A1 LEU 5 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 1pa0A1 LEU 5 HG -0.02 -0.03 -0.31 -0.04 1.64 1.24 1pa0A1 LEU 5 HD13 -0.09 -0.02 0.00 -0.04 0.93 0.78 1pa0A1 LEU 5 HD23 0.18 0.01 -0.06 -0.04 0.89 0.98 1pa0A1 GLY 6 H -0.04 0.61 -0.20 -0.55 8.43 8.25 1pa0A1 GLY 6 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 1pa0A1 GLY 6 HA3 -0.04 0.08 0.31 -0.51 4.01 3.86 1pa0A1 LYS 7 H -0.23 0.47 -0.36 -0.55 8.42 7.74 1pa0A1 LYS 7 HA -0.18 0.01 0.54 -0.75 4.32 3.94 1pa0A1 LYS 7 HB2 -0.51 0.11 0.14 -0.04 1.87 1.57 1pa0A1 LYS 7 HB3 -0.18 0.09 0.10 -0.04 1.79 1.76 1pa0A1 LYS 7 HG2 -0.19 -0.03 -0.04 -0.04 1.46 1.16 1pa0A1 LYS 7 HG3 -0.21 -0.03 0.06 -0.04 1.46 1.23 1pa0A1 LYS 7 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.27 1pa0A1 LYS 7 HD3 -0.18 0.01 -0.02 -0.04 1.68 1.45 1pa0A1 LYS 7 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.74 1pa0A1 LYS 7 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1pa0A1 MET 8 H -0.16 0.59 -0.07 -0.55 8.47 8.29 1pa0A1 MET 8 HA -0.13 0.00 0.39 -0.75 4.52 4.03 1pa0A1 MET 8 HB2 -0.14 0.17 0.15 -0.04 2.15 2.29 1pa0A1 MET 8 HB3 -0.11 -0.05 -0.06 -0.04 2.03 1.77 1pa0A1 MET 8 HG2 -0.31 -0.07 -0.06 -0.04 2.63 2.15 1pa0A1 MET 8 HG3 -0.44 0.14 -0.08 -0.04 2.56 2.14 1pa0A1 MET 8 HE3 -0.42 0.00 -0.12 -0.04 2.10 1.52 1pa0A1 ILE 9 H -0.12 0.55 -0.15 -0.55 8.25 7.99 1pa0A1 ILE 9 HA -0.13 0.01 0.41 -0.75 4.18 3.71 1pa0A1 ILE 9 HB -0.07 0.10 0.12 -0.04 1.89 2.01 1pa0A1 ILE 9 HG12 -0.22 -0.05 -0.03 -0.04 1.49 1.15 1pa0A1 ILE 9 HG13 -0.13 0.29 0.04 -0.04 1.21 1.36 1pa0A1 ILE 9 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1pa0A1 ILE 9 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 1pa0A1 LEU 10 H -0.10 0.38 -0.21 -0.55 8.37 7.89 1pa0A1 LEU 10 HA -0.04 0.11 0.44 -0.75 4.35 4.11 1pa0A1 LEU 10 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.68 1pa0A1 LEU 10 HB3 -0.13 0.10 0.18 -0.04 1.64 1.75 1pa0A1 LEU 10 HG -0.12 0.03 -0.29 -0.04 1.64 1.21 1pa0A1 LEU 10 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1pa0A1 LEU 10 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.72 1pa0A1 GLN 11 H -0.24 0.46 -0.21 -0.55 8.47 7.93 1pa0A1 GLN 11 HA -0.36 0.01 0.34 -0.75 4.36 3.61 1pa0A1 GLN 11 HB2 -0.60 0.08 0.10 -0.04 2.15 1.70 1pa0A1 GLN 11 HB3 -2.05 -0.06 -0.04 -0.04 2.02 -0.18 1pa0A1 GLN 11 HG2 -0.86 -0.07 0.00 -0.04 2.40 1.43 1pa0A1 GLN 11 HG3 -0.44 0.22 0.10 -0.04 2.39 2.23 1pa0A1 GLN 11 HE21 -0.23 -0.06 -0.11 -0.04 6.97 6.54 1pa0A1 GLN 11 HE22 -0.43 -0.01 -0.05 -0.04 7.69 7.16 1pa0A1 GLU 12 H -0.09 0.41 -0.24 -0.55 8.60 8.13 1pa0A1 GLU 12 HA 0.19 0.09 0.56 -0.75 4.29 4.38 1pa0A1 GLU 12 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 1pa0A1 GLU 12 HB3 0.02 0.01 -0.14 -0.04 1.99 1.85 1pa0A1 GLU 12 HG2 0.17 -0.00 -0.06 -0.04 2.34 2.40 1pa0A1 GLU 12 HG3 0.05 -0.13 -0.23 -0.04 2.34 1.99 1pa0A1 THR 13 H -0.03 0.61 0.12 -0.55 8.28 8.43 1pa0A1 THR 13 HA 0.01 0.13 0.65 -0.75 4.39 4.42 1pa0A1 THR 13 HB 0.07 -0.04 0.01 -0.04 4.32 4.32 1pa0A1 THR 13 HG23 -0.09 -0.00 -0.04 -0.04 1.22 1.04 1pa0A1 GLY 15 H -0.02 0.46 -0.02 -0.55 8.43 8.30 1pa0A1 GLY 15 HA2 -0.02 0.11 0.32 -0.51 4.01 3.91 1pa0A1 GLY 15 HA3 -0.01 0.07 0.51 -0.51 4.01 4.07 1pa0A1 LYS 16 H 0.01 0.06 -0.30 -0.55 8.42 7.63 1pa0A1 LYS 16 HA -0.04 0.19 0.84 -0.75 4.32 4.56 1pa0A1 LYS 16 HB2 0.03 -0.02 -0.15 -0.04 1.87 1.68 1pa0A1 LYS 16 HB3 -0.12 -0.05 -0.05 -0.04 1.79 1.54 1pa0A1 LYS 16 HG2 -0.11 0.02 -0.09 -0.04 1.46 1.24 1pa0A1 LYS 16 HG3 -0.07 0.16 -0.24 -0.04 1.46 1.26 1pa0A1 LYS 16 HD2 -0.34 -0.00 -0.08 -0.04 1.69 1.23 1pa0A1 LYS 16 HD3 -0.43 -0.06 -0.04 -0.04 1.68 1.11 1pa0A1 LYS 16 HE2 -0.22 -0.01 -0.02 -0.04 2.99 2.70 1pa0A1 LYS 16 HE3 -0.20 0.08 -0.02 -0.04 2.99 2.81 1pa0A1 ASN 17 H -0.03 0.14 0.09 -0.55 8.53 8.18 1pa0A1 ASN 17 HA 0.00 0.16 0.48 -0.75 4.76 4.65 1pa0A1 ASN 17 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 1pa0A1 ASN 17 HB3 -0.01 -0.08 0.17 -0.04 2.79 2.84 1pa0A1 ASN 17 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1pa0A1 ASN 17 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 1pa0A1 PRO 18 HA 0.26 0.08 0.33 -0.51 4.44 4.61 1pa0A1 PRO 18 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 1pa0A1 PRO 18 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1pa0A1 PRO 18 HG2 0.03 -0.14 0.15 -0.04 2.03 2.03 1pa0A1 PRO 18 HG3 -0.01 0.33 0.18 -0.04 2.03 2.50 1pa0A1 PRO 18 HD2 0.01 0.03 0.28 -0.04 3.68 3.96 1pa0A1 PRO 18 HD3 0.01 0.32 0.26 -0.04 3.65 4.20 1pa0A1 ALA 19 H 0.05 0.16 -0.05 -0.55 8.40 8.03 1pa0A1 ALA 19 HA 0.07 0.10 0.35 -0.75 4.34 4.11 1pa0A1 ALA 19 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1pa0A1 LYS 20 H 0.03 0.01 -0.34 -0.55 8.42 7.58 1pa0A1 LYS 20 HA 0.06 0.08 0.33 -0.75 4.32 4.03 1pa0A1 LYS 20 HB2 0.04 -0.05 0.07 -0.04 1.87 1.88 1pa0A1 LYS 20 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1pa0A1 LYS 20 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 1pa0A1 LYS 20 HG3 0.09 0.01 -0.01 -0.04 1.46 1.52 1pa0A1 LYS 20 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1pa0A1 LYS 20 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1pa0A1 LYS 20 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1pa0A1 LYS 20 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1pa0A1 SER 21 H -0.09 0.52 -0.03 -0.55 8.46 8.31 1pa0A1 SER 21 HA -0.07 0.10 0.58 -0.75 4.49 4.35 1pa0A1 SER 21 HB2 -0.75 0.05 -0.06 -0.04 3.95 3.15 1pa0A1 SER 21 HB3 -0.72 -0.04 0.04 -0.04 3.93 3.17 1pa0A1 TYR 22 H 0.02 0.63 -0.12 -0.55 8.29 8.27 1pa0A1 TYR 22 HA 0.10 0.12 0.95 -0.75 4.56 4.98 1pa0A1 TYR 22 HB2 -0.00 0.06 -0.03 -0.04 3.06 3.04 1pa0A1 TYR 22 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 1pa0A1 TYR 22 HD2 -0.08 -0.03 -0.09 -0.04 7.15 6.92 1pa0A1 TYR 22 HE2 -0.06 -0.04 -0.13 -0.04 6.85 6.59 1pa0A1 GLY 23 H 0.05 0.45 -0.01 -0.55 8.43 8.37 1pa0A1 GLY 23 HA2 0.09 -0.07 0.37 -0.51 4.01 3.89 1pa0A1 GLY 23 HA3 0.06 0.10 0.41 -0.51 4.01 4.07 1pa0A1 ALA 24 H -0.01 0.10 -0.24 -0.55 8.40 7.71 1pa0A1 TYR 25 H 0.18 -0.01 -0.15 -0.55 8.29 7.77 1pa0A1 TYR 25 HA -0.04 0.22 0.41 -0.75 4.56 4.40 1pa0A1 TYR 25 HB2 -0.01 0.18 0.16 -0.04 3.06 3.34 1pa0A1 TYR 25 HB3 0.09 -0.09 0.10 -0.04 2.98 3.03 1pa0A1 TYR 25 HD2 -0.15 0.04 -0.21 -0.04 7.15 6.79 1pa0A1 TYR 25 HE2 -0.73 -0.11 -0.07 -0.04 6.85 5.89 1pa0A1 GLY 26 H -0.47 0.31 0.19 -0.55 8.43 7.90 1pa0A1 GLY 26 HA2 -0.63 0.02 0.35 -0.51 4.01 3.24 1pa0A1 GLY 26 HA3 -0.19 -0.22 0.40 -0.51 4.01 3.48 1pa0A1 CYS 27 H -0.14 -0.06 0.13 -0.55 8.50 7.89 1pa0A1 CYS 27 HA 0.05 0.26 0.64 -0.75 4.58 4.77 1pa0A1 CYS 27 HB2 -0.04 0.01 -0.26 -0.04 2.97 2.63 1pa0A1 CYS 27 HB3 0.02 0.01 -0.11 -0.04 2.97 2.86 1pa0A1 ASN 28 H 0.05 -0.09 -0.04 -0.55 8.53 7.91 1pa0A1 ASN 28 HA 0.07 0.43 0.90 -0.75 4.76 5.40 1pa0A1 ASN 28 HB2 0.10 0.00 -0.01 -0.04 2.88 2.93 1pa0A1 ASN 28 HB3 0.10 -0.01 -0.30 -0.04 2.79 2.54 1pa0A1 ASN 28 HD21 0.09 0.58 -0.12 -0.04 7.03 7.54 1pa0A1 ASN 28 HD22 0.06 -0.23 -0.13 -0.04 7.74 7.39 1pa0A1 CYS 29 H 0.12 0.26 0.01 -0.55 8.50 8.33 1pa0A1 CYS 29 HA 0.08 0.04 0.65 -0.75 4.58 4.60 1pa0A1 CYS 29 HB2 0.22 0.02 0.19 -0.04 2.97 3.35 1pa0A1 CYS 29 HB3 0.15 0.16 0.07 -0.04 2.97 3.31 1pa0A1 GLY 30 H 0.07 0.21 0.13 -0.55 8.43 8.29 1pa0A1 GLY 30 HA2 0.08 0.12 0.31 -0.51 4.01 4.01 1pa0A1 GLY 30 HA3 0.07 0.18 0.92 -0.51 4.01 4.68 1pa0A1 VAL 31 H 0.06 0.18 0.16 -0.55 8.24 8.09 1pa0A1 VAL 31 HA 0.05 0.16 0.71 -0.75 4.13 4.29 1pa0A1 VAL 31 HB 0.05 0.03 0.08 -0.04 2.12 2.23 1pa0A1 VAL 31 HG13 0.04 -0.01 0.04 -0.04 0.97 0.99 1pa0A1 VAL 31 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1pa0A1 LEU 32 H 0.05 0.13 -0.18 -0.55 8.37 7.83 1pa0A1 GLY 33 H 0.03 0.19 -0.55 -0.55 8.43 7.56 1pa0A1 GLY 33 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 1pa0A1 GLY 33 HA3 0.02 0.01 0.42 -0.51 4.01 3.95 1pa0A1 ARG 34 H 0.01 -0.01 0.14 -0.55 8.46 8.05 1pa0A1 ARG 34 HA 0.05 0.24 0.75 -0.75 4.34 4.63 1pa0A1 ARG 34 HB2 0.01 -0.04 0.04 -0.04 1.90 1.86 1pa0A1 ARG 34 HB3 0.09 -0.05 0.07 -0.04 1.80 1.88 1pa0A1 ARG 34 HG2 -0.09 0.06 -0.00 -0.04 1.67 1.60 1pa0A1 ARG 34 HG3 -0.07 -0.06 -0.04 -0.04 1.67 1.46 1pa0A1 ARG 34 HD2 -0.58 0.01 -0.02 -0.04 3.22 2.59 1pa0A1 ARG 34 HD3 -0.28 -0.02 -0.09 -0.04 3.22 2.79 1pa0A1 GLY 35 H 0.16 0.20 0.08 -0.55 8.43 8.32 1pa0A1 GLY 35 HA2 0.07 0.03 0.42 -0.51 4.01 4.02 1pa0A1 GLY 35 HA3 0.05 0.12 0.22 -0.51 4.01 3.89 1pa0A1 GLN 36 H 0.02 0.65 -0.07 -0.55 8.47 8.53 1pa0A1 PRO 37 HA -0.07 -0.10 0.38 -0.51 4.44 4.15 1pa0A1 PRO 37 HB2 -0.09 -0.01 -0.05 -0.04 2.28 2.08 1pa0A1 PRO 37 HB3 -0.10 0.05 -0.07 -0.04 2.02 1.86 1pa0A1 PRO 37 HG2 -0.18 0.02 0.06 -0.04 2.03 1.90 1pa0A1 PRO 37 HG3 -0.39 0.03 0.07 -0.04 2.03 1.71 1pa0A1 PRO 37 HD2 -0.24 0.03 0.24 -0.04 3.68 3.66 1pa0A1 PRO 37 HD3 -0.36 0.20 0.21 -0.04 3.65 3.66 1pa0A1 LYS 38 H -0.13 -0.05 0.19 -0.55 8.42 7.88 1pa0A1 LYS 38 HA -0.13 0.28 0.78 -0.75 4.32 4.50 1pa0A1 LYS 38 HB2 -0.57 -0.13 0.10 -0.04 1.87 1.23 1pa0A1 LYS 38 HB3 -0.53 0.03 0.11 -0.04 1.79 1.36 1pa0A1 LYS 38 HG2 -0.30 0.15 -0.07 -0.04 1.46 1.20 1pa0A1 LYS 38 HG3 -0.47 -0.10 0.02 -0.04 1.46 0.87 1pa0A1 LYS 38 HD2 -1.08 0.07 -0.09 -0.04 1.69 0.55 1pa0A1 LYS 38 HD3 -1.55 -0.07 -0.01 -0.04 1.68 0.01 1pa0A1 LYS 38 HE2 -0.27 0.01 -0.02 -0.04 2.99 2.66 1pa0A1 LYS 38 HE3 -0.44 -0.04 0.02 -0.04 2.99 2.49 1pa0A1 ASP 39 H -0.01 0.11 0.04 -0.55 8.40 8.00 1pa0A1 ASP 39 HA 0.04 0.20 0.32 -0.75 4.63 4.43 1pa0A1 ASP 39 HB2 0.11 -0.01 0.22 -0.04 2.71 2.99 1pa0A1 ASP 39 HB3 0.20 0.32 -0.02 -0.04 2.70 3.16 1pa0A1 ALA 40 H 0.05 0.25 0.13 -0.55 8.40 8.28 1pa0A1 ALA 40 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1pa0A1 ALA 40 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1pa0A1 THR 41 H 0.05 0.17 -0.06 -0.55 8.28 7.89 1pa0A1 THR 41 HA -0.02 0.14 0.33 -0.75 4.39 4.08 1pa0A1 THR 41 HB -0.15 -0.11 0.05 -0.04 4.32 4.07 1pa0A1 THR 41 HG23 -0.29 0.03 -0.13 -0.04 1.22 0.79 1pa0A1 ASP 42 H 0.13 0.05 -0.32 -0.55 8.40 7.71 1pa0A1 ASP 42 HA 0.11 0.09 0.31 -0.75 4.63 4.39 1pa0A1 ASP 42 HB2 0.16 0.03 0.08 -0.04 2.71 2.94 1pa0A1 ASP 42 HB3 0.02 -0.06 0.13 -0.04 2.70 2.75 1pa0A1 ARG 43 H 0.02 0.45 -0.25 -0.55 8.46 8.13 1pa0A1 ARG 43 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1pa0A1 ARG 43 HB2 -0.04 -0.00 0.07 -0.04 1.90 1.89 1pa0A1 ARG 43 HB3 -0.00 0.19 0.18 -0.04 1.80 2.13 1pa0A1 ARG 43 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 1pa0A1 ARG 43 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 1pa0A1 ARG 43 HD2 -0.13 -0.05 0.13 -0.04 3.22 3.12 1pa0A1 ARG 43 HD3 -0.16 0.03 0.02 -0.04 3.22 3.06 1pa0A1 CYS 44 H 0.01 0.52 -0.17 -0.55 8.50 8.31 1pa0A1 CYS 44 HA 0.01 0.01 0.38 -0.75 4.58 4.23 1pa0A1 CYS 44 HB2 -0.06 0.19 0.15 -0.04 2.97 3.21 1pa0A1 CYS 44 HB3 -0.08 -0.04 0.00 -0.04 2.97 2.81 1pa0A1 CYS 45 H 0.02 0.33 -0.18 -0.55 8.50 8.12 1pa0A1 CYS 45 HA 0.02 0.02 0.39 -0.75 4.58 4.25 1pa0A1 CYS 45 HB2 0.07 0.05 -0.09 -0.04 2.97 2.96 1pa0A1 CYS 45 HB3 0.06 0.20 -0.41 -0.04 2.97 2.78 1pa0A1 TYR 46 H 0.17 0.33 -0.39 -0.55 8.29 7.85 1pa0A1 TYR 46 HA -0.01 0.06 0.46 -0.75 4.56 4.32 1pa0A1 TYR 46 HB2 -0.00 0.02 0.14 -0.04 3.06 3.17 1pa0A1 TYR 46 HB3 -0.01 0.23 0.26 -0.04 2.98 3.42 1pa0A1 TYR 46 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.05 1pa0A1 TYR 46 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.69 1pa0A1 VAL 47 H 0.19 0.59 0.02 -0.55 8.24 8.49 1pa0A1 VAL 47 HA 0.04 0.00 0.39 -0.75 4.13 3.81 1pa0A1 VAL 47 HB 0.05 0.14 0.15 -0.04 2.12 2.42 1pa0A1 VAL 47 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1pa0A1 VAL 47 HG23 0.12 0.04 0.05 -0.04 0.95 1.12 1pa0A1 HIS 48 H 0.07 0.56 -0.25 -0.55 8.41 8.24 1pa0A1 HIS 48 HA -0.15 0.01 0.39 -0.75 4.63 4.13 1pa0A1 HIS 48 HB2 -0.14 0.06 0.09 -0.04 3.26 3.24 1pa0A1 HIS 48 HB3 -0.19 0.17 0.14 -0.04 3.20 3.28 1pa0A1 HIS 48 HD2 -0.17 0.12 -0.11 -0.04 6.97 6.77 1pa0A1 HIS 48 HE1 -0.17 -0.01 -0.07 -0.04 7.75 7.45 1pa0A1 LYS 49 H -0.12 0.62 -0.13 -0.55 8.42 8.23 1pa0A1 LYS 49 HA -0.38 -0.01 0.46 -0.75 4.32 3.63 1pa0A1 LYS 49 HB2 -0.17 0.12 0.17 -0.04 1.87 1.96 1pa0A1 LYS 49 HB3 -0.13 -0.09 0.02 -0.04 1.79 1.55 1pa0A1 LYS 49 HG2 -0.14 -0.11 0.05 -0.04 1.46 1.22 1pa0A1 LYS 49 HG3 -0.07 0.22 0.11 -0.04 1.46 1.67 1pa0A1 LYS 49 HD2 -0.02 0.08 -0.16 -0.04 1.69 1.55 1pa0A1 LYS 49 HD3 -0.04 -0.14 -0.08 -0.04 1.68 1.37 1pa0A1 LYS 49 HE2 0.02 -0.09 -0.13 -0.04 2.99 2.76 1pa0A1 LYS 49 HE3 0.01 -0.13 0.01 -0.04 2.99 2.84 1pa0A1 CYS 50 H -0.20 0.47 -0.31 -0.55 8.50 7.91 1pa0A1 CYS 50 HA -0.13 0.02 0.51 -0.75 4.58 4.22 1pa0A1 CYS 50 HB2 -0.13 0.14 0.16 -0.04 2.97 3.10 1pa0A1 CYS 50 HB3 -0.09 -0.08 0.02 -0.04 2.97 2.78 1pa0A1 CYS 51 H -0.10 0.49 -0.19 -0.55 8.50 8.16 1pa0A1 CYS 51 HA -0.00 0.00 0.43 -0.75 4.58 4.25 1pa0A1 CYS 51 HB2 -0.01 0.09 0.15 -0.04 2.97 3.16 1pa0A1 CYS 51 HB3 -0.05 0.15 0.18 -0.04 2.97 3.21 1pa0A1 TYR 52 H -0.04 0.47 -0.14 -0.55 8.29 8.02 1pa0A1 TYR 52 HA -0.09 -0.02 0.40 -0.75 4.56 4.09 1pa0A1 TYR 52 HB2 -0.17 0.17 0.18 -0.04 3.06 3.20 1pa0A1 TYR 52 HB3 -0.10 -0.04 -0.01 -0.04 2.98 2.79 1pa0A1 TYR 52 HD2 -0.15 -0.02 -0.04 -0.04 7.15 6.90 1pa0A1 TYR 52 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.69 1pa0A1 LYS 53 H 0.02 0.33 -0.38 -0.55 8.42 7.84 1pa0A1 LYS 53 HA 0.01 0.03 0.45 -0.75 4.32 4.05 1pa0A1 LYS 53 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1pa0A1 LYS 53 HB3 -0.03 0.17 0.13 -0.04 1.79 2.03 1pa0A1 LYS 53 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.36 1pa0A1 LYS 53 HG3 -0.01 -0.02 0.16 -0.04 1.46 1.54 1pa0A1 LYS 53 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 1pa0A1 LYS 53 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1pa0A1 LYS 53 HE2 -0.06 0.09 0.06 -0.04 2.99 3.04 1pa0A1 LYS 53 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.91 1pa0A1 LYS 57 H 0.01 0.38 -0.51 -0.55 8.42 7.74 1pa0A1 LYS 57 HA -0.01 0.13 0.72 -0.75 4.32 4.41 1pa0A1 LYS 57 HB2 0.00 0.13 0.07 -0.04 1.87 2.03 1pa0A1 LYS 57 HB3 -0.00 -0.10 0.13 -0.04 1.79 1.77 1pa0A1 LYS 57 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.34 1pa0A1 LYS 57 HG3 -0.01 0.11 -0.05 -0.04 1.46 1.47 1pa0A1 LYS 57 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1pa0A1 LYS 57 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 1pa0A1 LYS 57 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1pa0A1 LYS 57 HE3 -0.01 0.10 -0.05 -0.04 2.99 2.99 1pa0A1 LEU 58 H -0.01 0.42 -0.23 -0.55 8.37 8.00 1pa0A1 LEU 58 HA -0.02 -0.01 0.58 -0.75 4.35 4.15 1pa0A1 LEU 58 HB2 -0.07 0.23 0.20 -0.04 1.64 1.97 1pa0A1 LEU 58 HB3 -0.06 -0.13 -0.06 -0.04 1.64 1.36 1pa0A1 LEU 58 HG -0.10 -0.06 -0.03 -0.04 1.64 1.41 1pa0A1 LEU 58 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.75 1pa0A1 LEU 58 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1pa0A1 THR 59 H -0.02 0.15 0.19 -0.55 8.28 8.05 1pa0A1 THR 59 HA -0.02 0.23 1.04 -0.75 4.39 4.88 1pa0A1 THR 59 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 1pa0A1 THR 59 HG23 -0.01 0.07 -0.10 -0.04 1.22 1.14 1pa0A1 GLY 60 H -0.02 0.24 0.11 -0.55 8.43 8.21 1pa0A1 GLY 60 HA2 -0.01 0.03 0.34 -0.51 4.01 3.85 1pa0A1 GLY 60 HA3 -0.01 0.16 0.81 -0.51 4.01 4.46 1pa0A1 CYS 61 H -0.03 0.23 -0.18 -0.55 8.50 7.97 1pa0A1 CYS 61 HA -0.02 0.16 0.75 -0.75 4.58 4.73 1pa0A1 CYS 61 HB2 -0.01 0.03 -0.07 -0.04 2.97 2.88 1pa0A1 CYS 61 HB3 -0.01 0.00 -0.26 -0.04 2.97 2.67 1pa0A1 ASP 67 H -0.02 0.14 0.12 -0.55 8.40 8.09 1pa0A1 ASP 67 HA -0.08 0.34 0.96 -0.75 4.63 5.10 1pa0A1 ASP 67 HB2 -0.03 0.10 0.03 -0.04 2.71 2.77 1pa0A1 ASP 67 HB3 -0.02 -0.12 0.23 -0.04 2.70 2.74 1pa0A1 PRO 68 HA -0.17 0.16 0.31 -0.51 4.44 4.24 1pa0A1 PRO 68 HB2 -0.44 0.02 -0.01 -0.04 2.28 1.80 1pa0A1 PRO 68 HB3 -1.31 0.06 0.05 -0.04 2.02 0.77 1pa0A1 PRO 68 HG2 -0.68 0.10 0.09 -0.04 2.03 1.50 1pa0A1 PRO 68 HG3 -0.58 0.04 0.03 -0.04 2.03 1.48 1pa0A1 PRO 68 HD2 -0.17 0.07 0.22 -0.04 3.68 3.76 1pa0A1 PRO 68 HD3 -0.17 0.37 0.32 -0.04 3.65 4.13 1pa0A1 LYS 69 H -0.06 0.01 -0.31 -0.55 8.42 7.51 1pa0A1 LYS 69 HA 0.03 0.11 0.58 -0.75 4.32 4.28 1pa0A1 LYS 69 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.83 1pa0A1 LYS 69 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 1pa0A1 LYS 69 HG2 0.04 0.06 -0.01 -0.04 1.46 1.51 1pa0A1 LYS 69 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1pa0A1 LYS 69 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1pa0A1 LYS 69 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1pa0A1 LYS 69 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1pa0A1 LYS 69 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1pa0A1 LYS 70 H -0.01 -0.03 -0.03 -0.55 8.42 7.80 1pa0A1 LYS 70 HA 0.00 0.13 0.65 -0.75 4.32 4.35 1pa0A1 LYS 70 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.91 1pa0A1 LYS 70 HB3 -0.00 0.02 0.02 -0.04 1.79 1.78 1pa0A1 LYS 70 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1pa0A1 LYS 70 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.35 1pa0A1 LYS 70 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1pa0A1 LYS 70 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1pa0A1 LYS 70 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1pa0A1 LYS 70 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1pa0A1 ASP 71 H -0.01 0.21 0.14 -0.55 8.40 8.20 1pa0A1 ASP 71 HA 0.01 -0.06 0.45 -0.75 4.63 4.28 1pa0A1 ASP 71 HB2 0.02 0.16 0.11 -0.04 2.71 2.95 1pa0A1 ASP 71 HB3 0.04 0.06 -0.02 -0.04 2.70 2.75 1pa0A1 ARG 72 H 0.01 0.03 0.25 -0.55 8.46 8.19 1pa0A1 ARG 72 HA -0.16 0.29 0.72 -0.75 4.34 4.43 1pa0A1 ARG 72 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 1pa0A1 ARG 72 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.84 1pa0A1 ARG 72 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.64 1pa0A1 ARG 72 HG3 -0.01 0.13 0.09 -0.04 1.67 1.83 1pa0A1 ARG 72 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 1pa0A1 ARG 72 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 1pa0A1 TYR 73 H -0.39 0.27 0.21 -0.55 8.29 7.84 1pa0A1 TYR 73 HA 0.06 0.08 0.65 -0.75 4.56 4.59 1pa0A1 TYR 73 HB2 0.06 -0.08 0.05 -0.04 3.06 3.05 1pa0A1 TYR 73 HB3 0.03 0.06 -0.17 -0.04 2.98 2.87 1pa0A1 TYR 73 HD2 0.08 0.03 -0.47 -0.04 7.15 6.75 1pa0A1 TYR 73 HE2 -0.10 0.03 -0.15 -0.04 6.85 6.58 1pa0A1 SER 74 H 0.26 0.09 0.10 -0.55 8.46 8.36 1pa0A1 SER 74 HA 0.21 0.19 0.84 -0.75 4.49 4.98 1pa0A1 SER 74 HB2 0.12 0.03 0.02 -0.04 3.95 4.08 1pa0A1 SER 74 HB3 0.10 0.06 -0.02 -0.04 3.93 4.03 1pa0A1 TYR 75 H 0.13 0.36 0.25 -0.55 8.29 8.48 1pa0A1 TYR 75 HA 0.09 0.12 0.60 -0.75 4.56 4.62 1pa0A1 TYR 75 HB2 0.12 0.01 -0.10 -0.04 3.06 3.05 1pa0A1 TYR 75 HB3 0.23 0.00 -0.35 -0.04 2.98 2.82 1pa0A1 TYR 75 HD2 0.17 0.03 -0.17 -0.04 7.15 7.13 1pa0A1 TYR 75 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1pa0A1 SER 76 H 0.16 0.66 0.30 -0.55 8.46 9.04 1pa0A1 SER 76 HA -0.18 0.20 0.97 -0.75 4.49 4.73 1pa0A1 SER 76 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 1pa0A1 SER 76 HB3 -0.00 0.02 -0.08 -0.04 3.93 3.82 1pa0A1 TRP 77 H 0.15 0.21 0.06 -0.55 7.97 7.85 1pa0A1 TRP 77 HA 0.05 0.34 0.77 -0.75 4.62 5.03 1pa0A1 TRP 77 HB2 0.02 0.03 -0.07 -0.04 3.23 3.17 1pa0A1 TRP 77 HB3 -0.04 -0.02 0.18 -0.04 3.23 3.31 1pa0A1 TRP 77 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.18 1pa0A1 TRP 77 HE1 0.01 0.04 -0.02 -0.04 10.20 10.18 1pa0A1 TRP 77 HE3 0.10 -0.00 -0.33 -0.04 7.59 7.31 1pa0A1 TRP 77 HZ2 0.01 0.08 -0.03 -0.04 7.44 7.46 1pa0A1 TRP 77 HZ3 0.03 -0.02 -0.27 -0.04 7.13 6.83 1pa0A1 TRP 77 HH2 0.01 0.18 -0.24 -0.04 7.19 7.10 1pa0A1 LYS 78 H -0.06 0.56 0.06 -0.55 8.42 8.42 1pa0A1 LYS 78 HA -0.09 0.10 0.87 -0.75 4.32 4.45 1pa0A1 LYS 78 HB2 -0.07 0.06 0.06 -0.04 1.87 1.88 1pa0A1 LYS 78 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.69 1pa0A1 LYS 78 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.30 1pa0A1 LYS 78 HG3 0.02 -0.06 -0.24 -0.04 1.46 1.14 1pa0A1 LYS 78 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1pa0A1 LYS 78 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1pa0A1 LYS 78 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1pa0A1 LYS 78 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.87 1pa0A1 ASP 79 H -0.17 0.17 0.12 -0.55 8.40 7.97 1pa0A1 ASP 79 HA -0.19 0.03 0.31 -0.75 4.63 4.03 1pa0A1 ASP 79 HB2 -0.16 0.14 -0.18 -0.04 2.71 2.48 1pa0A1 ASP 79 HB3 -0.14 0.04 0.18 -0.04 2.70 2.73 1pa0A1 LYS 80 H -0.87 0.04 -0.33 -0.55 8.42 6.71 1pa0A1 LYS 80 HA -2.52 -0.01 0.14 -0.75 4.32 1.18 1pa0A1 LYS 80 HB2 -0.32 0.19 -0.05 -0.04 1.87 1.66 1pa0A1 LYS 80 HB3 -0.31 0.05 0.15 -0.04 1.79 1.64 1pa0A1 LYS 80 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1pa0A1 LYS 80 HG3 -0.18 -0.14 -0.24 -0.04 1.46 0.86 1pa0A1 LYS 80 HD2 -0.06 0.03 -0.07 -0.04 1.69 1.55 1pa0A1 LYS 80 HD3 0.05 0.05 -0.01 -0.04 1.68 1.73 1pa0A1 LYS 80 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 1pa0A1 LYS 80 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1pa0A1 THR 81 H -0.85 0.13 -0.43 -0.55 8.28 6.58 1pa0A1 THR 81 HA -0.28 0.15 0.81 -0.75 4.39 4.32 1pa0A1 THR 81 HB -0.18 0.05 -0.01 -0.04 4.32 4.15 1pa0A1 THR 81 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1pa0A1 ILE 82 H 0.10 0.17 0.10 -0.55 8.25 8.07 1pa0A1 ILE 82 HA 0.44 0.15 0.67 -0.75 4.18 4.69 1pa0A1 ILE 82 HB 0.13 -0.01 0.14 -0.04 1.89 2.11 1pa0A1 ILE 82 HG12 0.52 0.01 -0.06 -0.04 1.49 1.92 1pa0A1 ILE 82 HG13 0.49 -0.00 -0.03 -0.04 1.21 1.63 1pa0A1 ILE 82 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.85 1pa0A1 ILE 82 HD13 0.08 0.02 0.00 -0.04 0.88 0.94 1pa0A1 VAL 83 H 0.27 0.68 0.31 -0.55 8.24 8.95 1pa0A1 VAL 83 HA 0.07 0.17 0.94 -0.75 4.13 4.56 1pa0A1 VAL 83 HB 0.08 -0.11 0.13 -0.04 2.12 2.18 1pa0A1 VAL 83 HG13 0.03 0.03 -0.10 -0.04 0.97 0.90 1pa0A1 VAL 83 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 1pa0A1 CYS 84 H 0.06 0.16 0.06 -0.55 8.50 8.23 1pa0A1 CYS 84 HA 0.14 0.06 0.57 -0.75 4.58 4.60 1pa0A1 CYS 84 HB2 -0.00 0.02 0.09 -0.04 2.97 3.03 1pa0A1 CYS 84 HB3 -0.04 -0.02 0.08 -0.04 2.97 2.94 1pa0A1 GLY 85 H 0.11 0.50 0.21 -0.55 8.43 8.70 1pa0A1 GLY 85 HA2 0.04 0.20 0.74 -0.51 4.01 4.48 1pa0A1 GLY 85 HA3 0.06 -0.01 0.27 -0.51 4.01 3.83 1pa0A1 GLU 86 H 0.02 0.16 0.02 -0.55 8.60 8.26 1pa0A1 GLU 86 HA 0.05 0.17 0.94 -0.75 4.29 4.69 1pa0A1 GLU 86 HB2 -0.00 0.04 -0.07 -0.04 2.09 2.02 1pa0A1 GLU 86 HB3 0.03 -0.11 -0.03 -0.04 1.99 1.84 1pa0A1 GLU 86 HG2 0.11 0.12 -0.04 -0.04 2.34 2.48 1pa0A1 GLU 86 HG3 0.08 0.10 -0.10 -0.04 2.34 2.37 1pa0A1 ASN 87 H 0.03 0.08 0.18 -0.55 8.53 8.28 1pa0A1 ASN 87 HA 0.01 0.19 0.60 -0.75 4.76 4.81 1pa0A1 ASN 87 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 1pa0A1 ASN 87 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 1pa0A1 ASN 87 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1pa0A1 ASN 87 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1pa0A1 ASN 88 H 0.02 -0.05 0.06 -0.55 8.53 8.02 1pa0A1 ASN 88 HA 0.01 0.19 0.47 -0.75 4.76 4.68 1pa0A1 ASN 88 HB2 0.02 0.08 0.14 -0.04 2.88 3.09 1pa0A1 ASN 88 HB3 0.02 -0.07 0.15 -0.04 2.79 2.85 1pa0A1 ASN 88 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 1pa0A1 ASN 88 HD22 0.01 0.07 0.07 -0.04 7.74 7.85 1pa0A1 PRO 90 HA -0.01 0.11 0.41 -0.51 4.44 4.45 1pa0A1 PRO 90 HB2 -0.01 0.00 0.14 -0.04 2.28 2.38 1pa0A1 PRO 90 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1pa0A1 PRO 90 HG2 -0.00 0.06 0.13 -0.04 2.03 2.17 1pa0A1 PRO 90 HG3 -0.00 0.12 0.14 -0.04 2.03 2.25 1pa0A1 PRO 90 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1pa0A1 PRO 90 HD3 0.00 0.29 0.35 -0.04 3.65 4.26 1pa0A1 CYS 91 H -0.01 0.18 -0.07 -0.55 8.50 8.05 1pa0A1 CYS 91 HA -0.02 0.12 0.44 -0.75 4.58 4.36 1pa0A1 CYS 91 HB2 -0.01 0.20 0.09 -0.04 2.97 3.21 1pa0A1 CYS 91 HB3 -0.01 -0.04 -0.09 -0.04 2.97 2.79 1pa0A1 LEU 92 H -0.00 0.06 -0.31 -0.55 8.37 7.57 1pa0A1 LEU 92 HA 0.00 0.12 0.35 -0.75 4.35 4.07 1pa0A1 LEU 92 HB2 0.03 -0.08 0.07 -0.04 1.64 1.62 1pa0A1 LEU 92 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1pa0A1 LEU 92 HG 0.15 0.13 -0.06 -0.04 1.64 1.82 1pa0A1 LEU 92 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1pa0A1 LEU 92 HD23 0.07 -0.01 0.07 -0.04 0.89 0.97 1pa0A1 LYS 93 H -0.03 0.51 -0.33 -0.55 8.42 8.02 1pa0A1 LYS 93 HA -0.09 -0.03 0.44 -0.75 4.32 3.89 1pa0A1 LYS 93 HB2 -0.02 0.05 -0.10 -0.04 1.87 1.77 1pa0A1 LYS 93 HB3 -0.03 0.10 0.11 -0.04 1.79 1.93 1pa0A1 LYS 93 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 1pa0A1 LYS 93 HG3 -0.03 0.01 -0.29 -0.04 1.46 1.10 1pa0A1 LYS 93 HD2 -0.05 -0.11 0.03 -0.04 1.69 1.52 1pa0A1 LYS 93 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1pa0A1 LYS 93 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1pa0A1 LYS 93 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1pa0A1 GLU 94 H -0.04 0.65 -0.04 -0.55 8.60 8.62 1pa0A1 GLU 94 HA -0.04 0.02 0.37 -0.75 4.29 3.88 1pa0A1 GLU 94 HB2 -0.02 0.07 0.14 -0.04 2.09 2.23 1pa0A1 GLU 94 HB3 -0.03 0.06 0.14 -0.04 1.99 2.12 1pa0A1 GLU 94 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.15 1pa0A1 GLU 94 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1pa0A1 LEU 95 H -0.07 0.57 -0.29 -0.55 8.37 8.03 1pa0A1 LEU 95 HA -0.02 0.03 0.33 -0.75 4.35 3.94 1pa0A1 LEU 95 HB2 -0.06 0.01 -0.00 -0.04 1.64 1.54 1pa0A1 LEU 95 HB3 -0.08 0.03 0.08 -0.04 1.64 1.63 1pa0A1 LEU 95 HG 0.12 0.02 -0.33 -0.04 1.64 1.41 1pa0A1 LEU 95 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 1pa0A1 LEU 95 HD23 0.09 0.01 -0.21 -0.04 0.89 0.74 1pa0A1 CYS 96 H -0.35 0.48 -0.33 -0.55 8.50 7.75 1pa0A1 CYS 96 HA -0.79 0.01 0.37 -0.75 4.58 3.41 1pa0A1 CYS 96 HB2 -1.05 0.04 0.10 -0.04 2.97 2.02 1pa0A1 CYS 96 HB3 -0.32 0.17 0.19 -0.04 2.97 2.97 1pa0A1 GLU 97 H -0.12 0.51 -0.25 -0.55 8.60 8.19 1pa0A1 GLU 97 HA -0.05 -0.03 0.43 -0.75 4.29 3.89 1pa0A1 GLU 97 HB2 -0.03 0.13 0.14 -0.04 2.09 2.29 1pa0A1 GLU 97 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.92 1pa0A1 GLU 97 HG2 -0.06 0.14 0.01 -0.04 2.34 2.38 1pa0A1 GLU 97 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1pa0A1 CYS 98 H 0.01 0.50 -0.25 -0.55 8.50 8.22 1pa0A1 CYS 98 HA 0.08 0.02 0.44 -0.75 4.58 4.37 1pa0A1 CYS 98 HB2 0.23 0.16 0.16 -0.04 2.97 3.48 1pa0A1 CYS 98 HB3 0.20 -0.03 -0.03 -0.04 2.97 3.06 1pa0A1 ASP 99 H 0.12 0.51 -0.12 -0.55 8.40 8.36 1pa0A1 ASP 99 HA 0.07 0.02 0.43 -0.75 4.63 4.39 1pa0A1 ASP 99 HB2 0.07 0.12 0.10 -0.04 2.71 2.97 1pa0A1 ASP 99 HB3 0.05 -0.09 -0.02 -0.04 2.70 2.60 1pa0A1 LYS 100 H -0.04 0.55 -0.15 -0.55 8.42 8.23 1pa0A1 LYS 100 HA -0.05 -0.00 0.42 -0.75 4.32 3.93 1pa0A1 LYS 100 HB2 -0.05 0.00 0.06 -0.04 1.87 1.84 1pa0A1 LYS 100 HB3 -0.03 0.09 0.14 -0.04 1.79 1.94 1pa0A1 LYS 100 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.18 1pa0A1 LYS 100 HG3 0.03 -0.07 0.03 -0.04 1.46 1.41 1pa0A1 LYS 100 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1pa0A1 LYS 100 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1pa0A1 LYS 100 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1pa0A1 LYS 100 HE3 0.03 -0.04 0.08 -0.04 2.99 3.03 1pa0A1 ALA 101 H -0.01 0.54 -0.22 -0.55 8.40 8.16 1pa0A1 ALA 101 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1pa0A1 ALA 101 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1pa0A1 VAL 102 H -0.12 0.42 -0.24 -0.55 8.24 7.75 1pa0A1 VAL 102 HA -0.14 0.04 0.50 -0.75 4.13 3.79 1pa0A1 VAL 102 HB -0.44 0.07 0.07 -0.04 2.12 1.78 1pa0A1 VAL 102 HG13 -0.66 0.04 -0.03 -0.04 0.97 0.28 1pa0A1 VAL 102 HG23 -0.31 -0.02 -0.15 -0.04 0.95 0.43 1pa0A1 ALA 103 H -0.15 0.51 -0.17 -0.55 8.40 8.04 1pa0A1 ALA 103 HA -0.20 -0.01 0.37 -0.75 4.34 3.74 1pa0A1 ALA 103 HB3 -0.09 0.05 -0.03 -0.04 1.41 1.29 1pa0A1 ILE 104 H -0.05 0.57 -0.11 -0.55 8.25 8.12 1pa0A1 ILE 104 HA -0.00 0.05 0.40 -0.75 4.18 3.87 1pa0A1 ILE 104 HB -0.02 0.10 0.12 -0.04 1.89 2.05 1pa0A1 ILE 104 HG12 0.03 -0.00 0.05 -0.04 1.49 1.52 1pa0A1 ILE 104 HG13 0.02 0.01 0.07 -0.04 1.21 1.27 1pa0A1 ILE 104 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1pa0A1 ILE 104 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 1pa0A1 CYS 105 H -0.07 0.47 -0.26 -0.55 8.50 8.10 1pa0A1 CYS 105 HA -0.03 0.00 0.40 -0.75 4.58 4.19 1pa0A1 CYS 105 HB2 -0.04 0.15 0.17 -0.04 2.97 3.21 1pa0A1 CYS 105 HB3 -0.09 0.08 0.19 -0.04 2.97 3.11 1pa0A1 LEU 106 H -0.15 0.72 -0.11 -0.55 8.37 8.29 1pa0A1 LEU 106 HA -0.10 -0.07 0.36 -0.75 4.35 3.78 1pa0A1 LEU 106 HB2 -0.31 0.16 0.14 -0.04 1.64 1.58 1pa0A1 LEU 106 HB3 -0.49 -0.07 -0.03 -0.04 1.64 1.01 1pa0A1 LEU 106 HG -0.30 0.25 0.06 -0.04 1.64 1.61 1pa0A1 LEU 106 HD13 -0.90 -0.03 -0.08 -0.04 0.93 -0.12 1pa0A1 LEU 106 HD23 -0.27 -0.04 -0.01 -0.04 0.89 0.53 1pa0A1 ARG 107 H -0.07 0.48 -0.28 -0.55 8.46 8.04 1pa0A1 ARG 107 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1pa0A1 ARG 107 HB2 -0.00 -0.05 -0.21 -0.04 1.90 1.60 1pa0A1 ARG 107 HB3 -0.00 0.09 0.11 -0.04 1.80 1.95 1pa0A1 ARG 107 HG2 0.02 -0.08 -0.23 -0.04 1.67 1.33 1pa0A1 ARG 107 HG3 0.02 0.02 0.05 -0.04 1.67 1.73 1pa0A1 ARG 107 HD2 0.05 -0.05 0.04 -0.04 3.22 3.22 1pa0A1 ARG 107 HD3 0.06 0.20 0.06 -0.04 3.22 3.49 1pa0A1 GLU 108 H -0.01 0.56 -0.12 -0.55 8.60 8.48 1pa0A1 GLU 108 HA 0.01 0.03 0.43 -0.75 4.29 4.01 1pa0A1 GLU 108 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1pa0A1 GLU 108 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 1pa0A1 GLU 108 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1pa0A1 GLU 108 HG3 -0.01 0.44 0.10 -0.04 2.34 2.83 1pa0A1 ASN 109 H 0.01 0.41 -0.53 -0.55 8.53 7.87 1pa0A1 ASN 109 HA 0.03 0.16 0.92 -0.75 4.76 5.11 1pa0A1 ASN 109 HB2 0.02 0.12 -0.01 -0.04 2.88 2.97 1pa0A1 ASN 109 HB3 0.04 -0.24 0.11 -0.04 2.79 2.65 1pa0A1 ASN 109 HD21 -0.00 -0.05 -0.10 -0.04 7.03 6.83 1pa0A1 ASN 109 HD22 -0.01 0.47 -0.07 -0.04 7.74 8.08 1pa0A1 LEU 110 H 0.04 0.54 -0.26 -0.55 8.37 8.14 1pa0A1 LEU 110 HA 0.11 -0.00 0.47 -0.75 4.35 4.17 1pa0A1 LEU 110 HB2 0.02 0.17 0.16 -0.04 1.64 1.95 1pa0A1 LEU 110 HB3 0.01 -0.05 0.05 -0.04 1.64 1.62 1pa0A1 LEU 110 HG 0.04 0.14 0.16 -0.04 1.64 1.94 1pa0A1 LEU 110 HD13 0.01 0.03 0.14 -0.04 0.93 1.07 1pa0A1 LEU 110 HD23 -0.05 -0.05 0.05 -0.04 0.89 0.80 1pa0A1 GLY 111 H 0.04 0.15 -0.44 -0.55 8.43 7.63 1pa0A1 GLY 111 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 1pa0A1 GLY 111 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 1pa0A1 THR 112 H 0.08 0.39 -0.41 -0.55 8.28 7.79 1pa0A1 THR 112 HA 0.05 0.26 0.87 -0.75 4.39 4.82 1pa0A1 THR 112 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 1pa0A1 THR 112 HG23 0.03 0.00 -0.18 -0.04 1.22 1.03 1pa0A1 TYR 113 H 0.19 0.36 -0.11 -0.55 8.29 8.18 1pa0A1 TYR 113 HA 0.09 -0.08 0.50 -0.75 4.56 4.32 1pa0A1 TYR 113 HB2 0.00 0.05 0.15 -0.04 3.06 3.22 1pa0A1 TYR 113 HB3 0.01 0.11 0.17 -0.04 2.98 3.22 1pa0A1 TYR 113 HD2 -0.04 -0.03 -0.23 -0.04 7.15 6.81 1pa0A1 TYR 113 HE2 -0.46 0.01 -0.09 -0.04 6.85 6.27 1pa0A1 ASN 114 H -0.06 0.12 0.18 -0.55 8.53 8.22 1pa0A1 LYS 115 H 0.06 0.29 0.13 -0.55 8.42 8.35 1pa0A1 LYS 115 HA 0.14 0.11 0.45 -0.75 4.32 4.26 1pa0A1 LYS 115 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1pa0A1 LYS 115 HB3 0.11 0.04 0.09 -0.04 1.79 1.99 1pa0A1 LYS 115 HG2 0.31 0.02 0.02 -0.04 1.46 1.77 1pa0A1 LYS 115 HG3 0.17 0.04 0.08 -0.04 1.46 1.71 1pa0A1 LYS 115 HD2 0.06 0.00 0.02 -0.04 1.69 1.74 1pa0A1 LYS 115 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1pa0A1 LYS 115 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1pa0A1 LYS 115 HE3 0.05 0.04 0.02 -0.04 2.99 3.05 1pa0A1 LYS 116 H -0.14 0.11 -0.26 -0.55 8.42 7.57 1pa0A1 LYS 116 HA 0.00 0.11 0.36 -0.75 4.32 4.04 1pa0A1 LYS 116 HB2 -0.28 0.02 -0.03 -0.04 1.87 1.54 1pa0A1 LYS 116 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 1pa0A1 LYS 116 HG2 -0.10 -0.08 0.05 -0.04 1.46 1.29 1pa0A1 LYS 116 HG3 -0.09 0.05 0.03 -0.04 1.46 1.41 1pa0A1 LYS 116 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1pa0A1 LYS 116 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 1pa0A1 LYS 116 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1pa0A1 LYS 116 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1pa0A1 TYR 117 H -0.19 0.23 -0.85 -0.55 8.29 6.93 1pa0A1 TYR 117 HA -0.17 0.19 0.90 -0.75 4.56 4.72 1pa0A1 TYR 117 HB2 -1.08 0.29 0.14 -0.04 3.06 2.36 1pa0A1 TYR 117 HB3 -1.13 -0.20 0.13 -0.04 2.98 1.73 1pa0A1 TYR 117 HD2 -0.19 0.07 -0.11 -0.04 7.15 6.87 1pa0A1 TYR 117 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.72 1pa0A1 ARG 118 H -0.10 0.33 0.06 -0.55 8.46 8.20 1pa0A1 ARG 118 HA -0.08 0.03 0.35 -0.75 4.34 3.88 1pa0A1 ARG 118 HB2 0.05 0.06 0.17 -0.04 1.90 2.14 1pa0A1 ARG 118 HB3 -0.61 0.06 -0.01 -0.04 1.80 1.20 1pa0A1 ARG 118 HG2 0.15 0.06 0.14 -0.04 1.67 1.98 1pa0A1 ARG 118 HG3 0.13 -0.12 0.24 -0.04 1.67 1.87 1pa0A1 ARG 118 HD2 0.16 -0.03 0.05 -0.04 3.22 3.36 1pa0A1 ARG 118 HD3 0.05 0.08 -0.00 -0.04 3.22 3.31 1pa0A1 TYR 119 H 0.15 0.05 -0.39 -0.55 8.29 7.55 1pa0A1 TYR 119 HA 0.05 0.32 0.83 -0.75 4.56 5.01 1pa0A1 TYR 119 HB2 0.03 -0.05 0.01 -0.04 3.06 3.01 1pa0A1 TYR 119 HB3 0.03 0.00 0.11 -0.04 2.98 3.09 1pa0A1 TYR 119 HD2 0.04 0.00 -0.06 -0.04 7.15 7.09 1pa0A1 TYR 119 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 1pa0A1 HIS 120 H 0.09 0.58 -0.21 -0.55 8.41 8.32 1pa0A1 HIS 120 HA 0.06 -0.06 0.36 -0.75 4.63 4.24 1pa0A1 HIS 120 HB2 -0.12 -0.11 0.25 -0.04 3.26 3.25 1pa0A1 HIS 120 HB3 -0.13 0.16 0.13 -0.04 3.20 3.32 1pa0A1 HIS 120 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 1pa0A1 HIS 120 HE1 0.00 -0.02 -0.27 -0.04 7.75 7.42 1pa0A1 LEU 121 H -0.27 0.06 0.15 -0.55 8.37 7.76 1pa0A1 LEU 121 HA -0.03 0.13 0.59 -0.75 4.35 4.28 1pa0A1 LEU 121 HB2 0.25 -0.04 0.19 -0.04 1.64 2.00 1pa0A1 LEU 121 HB3 -0.14 -0.01 0.03 -0.04 1.64 1.48 1pa0A1 LEU 121 HG 0.05 0.03 0.07 -0.04 1.64 1.75 1pa0A1 LEU 121 HD13 0.17 -0.01 0.02 -0.04 0.93 1.07 1pa0A1 LEU 121 HD23 -0.02 0.02 0.02 -0.04 0.89 0.86 1pa0A1 LYS 122 H 0.02 0.26 0.20 -0.55 8.42 8.34 1pa0A1 LYS 122 HA 0.14 0.03 0.25 -0.75 4.32 3.98 1pa0A1 LYS 122 HB2 0.02 -0.05 0.11 -0.04 1.87 1.92 1pa0A1 LYS 122 HB3 0.04 0.03 -0.02 -0.04 1.79 1.80 1pa0A1 LYS 122 HG2 0.11 -0.03 0.01 -0.04 1.46 1.50 1pa0A1 LYS 122 HG3 0.08 0.09 0.01 -0.04 1.46 1.59 1pa0A1 LYS 122 HD2 0.06 -0.10 -0.20 -0.04 1.69 1.40 1pa0A1 LYS 122 HD3 0.04 -0.11 0.01 -0.04 1.68 1.58 1pa0A1 LYS 122 HE2 0.06 0.25 -0.14 -0.04 2.99 3.12 1pa0A1 LYS 122 HE3 0.04 0.43 -0.35 -0.04 2.99 3.07 1pa0A1 PRO 123 HA -0.07 0.14 0.48 -0.51 4.44 4.47 1pa0A1 PRO 123 HB2 -0.28 0.02 0.09 -0.04 2.28 2.06 1pa0A1 PRO 123 HB3 -0.13 0.00 0.08 -0.04 2.02 1.93 1pa0A1 PRO 123 HG2 -0.42 0.05 -0.11 -0.04 2.03 1.51 1pa0A1 PRO 123 HG3 -0.19 0.01 -0.00 -0.04 2.03 1.81 1pa0A1 PRO 123 HD2 -0.10 -0.10 -0.22 -0.04 3.68 3.23 1pa0A1 PRO 123 HD3 -0.07 0.11 0.01 -0.04 3.65 3.66 1pa0A1 PHE 125 H 0.03 0.28 -0.80 -0.55 8.34 7.29 1pa0A1 PHE 125 HA -0.01 0.12 0.78 -0.75 4.62 4.74 1pa0A1 PHE 125 HB2 -0.19 0.26 0.06 -0.04 3.15 3.24 1pa0A1 PHE 125 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.95 1pa0A1 PHE 125 HD2 -0.13 0.02 0.06 -0.04 7.28 7.19 1pa0A1 PHE 125 HE2 -0.05 -0.03 -0.00 -0.04 7.38 7.26 1pa0A1 PHE 125 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.20 1pa0A1 CYS 126 H 0.13 0.48 0.02 -0.55 8.50 8.58 1pa0A1 CYS 126 HA 0.12 -0.01 0.47 -0.75 4.58 4.42 1pa0A1 CYS 126 HB2 0.07 0.13 0.08 -0.04 2.97 3.22 1pa0A1 CYS 126 HB3 0.06 -0.03 0.06 -0.04 2.97 3.01 1pa0A1 LYS 127 H 0.03 0.08 0.19 -0.55 8.42 8.16 1pa0A1 LYS 127 HA 0.03 0.14 0.68 -0.75 4.32 4.42 1pa0A1 LYS 127 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1pa0A1 LYS 127 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1pa0A1 LYS 127 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 1pa0A1 LYS 127 HG3 0.03 0.02 0.03 -0.04 1.46 1.49 1pa0A1 LYS 127 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1pa0A1 LYS 127 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1pa0A1 LYS 127 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1pa0A1 LYS 127 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1pa0A1 LYS 129 H 0.02 0.08 0.13 -0.55 8.42 8.10 1pa0A1 LYS 129 HA 0.03 0.11 0.37 -0.75 4.32 4.08 1pa0A1 LYS 129 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1pa0A1 LYS 129 HB3 0.02 -0.05 0.04 -0.04 1.79 1.77 1pa0A1 LYS 129 HG2 0.04 0.27 -0.20 -0.04 1.46 1.53 1pa0A1 LYS 129 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1pa0A1 LYS 129 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1pa0A1 LYS 129 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.54 1pa0A1 LYS 129 HE2 0.03 0.16 -0.05 -0.04 2.99 3.09 1pa0A1 LYS 129 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1pa0A1 ALA 130 H 0.06 0.17 0.08 -0.55 8.40 8.16 1pa0A1 ALA 130 HA 0.06 0.09 0.65 -0.75 4.34 4.40 1pa0A1 ALA 130 HB3 0.24 -0.03 -0.19 -0.04 1.41 1.40 1pa0A1 ASP 131 H 0.09 0.06 0.07 -0.55 8.40 8.06 1pa0A1 ASP 131 HA 0.06 0.07 0.41 -0.75 4.63 4.42 1pa0A1 ASP 131 HB2 0.10 -0.06 0.04 -0.04 2.71 2.75 1pa0A1 ASP 131 HB3 0.07 0.13 0.04 -0.04 2.70 2.90 1pa0A1 PRO 132 HA 0.02 0.03 0.48 -0.51 4.44 4.47 1pa0A1 PRO 132 HB2 0.01 0.09 -0.01 -0.04 2.28 2.34 1pa0A1 PRO 132 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1pa0A1 PRO 132 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1pa0A1 PRO 132 HG3 0.02 0.00 0.06 -0.04 2.03 2.08 1pa0A1 PRO 132 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 1pa0A1 PRO 132 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 1pa0A1 CYS 133 H -0.03 0.06 0.04 -0.55 8.50 8.03 1pa0A1 CYS 133 HA -0.01 0.11 0.13 -0.75 4.58 4.06 1pa0A1 CYS 133 HB2 -0.05 0.00 0.08 -0.04 2.97 2.97 1pa0A1 CYS 133 HB3 -0.06 0.04 0.07 -0.04 2.97 2.98