============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 19 0.900 67.034 44.216 42.601 -99.200 -91.000 HIS 23 0.900 75.410 38.339 41.056 -99.200 -91.000 TYR 24 0.840 68.166 38.218 42.281 -99.200 -91.000 PHE 34 1.000 53.284 48.628 38.254 -99.200 -91.000 TRP 49 1.040 59.677 45.297 22.314 -99.200 -91.000 TRP6 49 1.020 57.378 45.582 21.899 -99.200 -91.000 PHE 57 1.000 65.095 42.141 27.913 -99.200 -91.000 TYR 60 0.840 59.848 33.042 33.326 -99.200 -91.000 HIS 79 0.900 75.202 40.248 30.793 -99.200 -91.000 PHE 92 1.000 52.924 41.125 20.710 -99.200 -91.000 TRP 103 1.040 43.070 42.001 21.309 -99.200 -91.000 TRP6 103 1.020 42.095 40.604 22.930 -99.200 -91.000 TYR 109 0.840 49.760 54.659 27.185 -99.200 -91.000 PHE 110 1.000 52.958 51.602 34.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pt1A1 GLY -1 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 1pt1A1 GLY -1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 1pt1A1 SER 0 H -0.00 0.15 0.09 -0.55 8.46 8.15 1pt1A1 SER 0 HA -0.00 0.05 0.45 -0.75 4.49 4.23 1pt1A1 SER 0 HB2 -0.00 -0.08 0.15 -0.04 3.95 3.98 1pt1A1 SER 0 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1pt1A1 MET 1 H -0.00 0.05 0.21 -0.55 8.47 8.18 1pt1A1 MET 1 HA -0.01 0.13 0.55 -0.75 4.52 4.44 1pt1A1 MET 1 HB2 -0.00 0.06 0.10 -0.04 2.15 2.27 1pt1A1 MET 1 HB3 -0.00 -0.04 0.19 -0.04 2.03 2.14 1pt1A1 MET 1 HG2 -0.00 -0.13 -0.15 -0.04 2.63 2.31 1pt1A1 MET 1 HG3 -0.01 0.08 -0.26 -0.04 2.56 2.34 1pt1A1 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1pt1A1 ILE 2 H -0.01 0.21 0.16 -0.55 8.25 8.06 1pt1A1 ILE 2 HA -0.02 0.12 0.66 -0.75 4.18 4.18 1pt1A1 ILE 2 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 1pt1A1 ILE 2 HG12 -0.01 0.19 -0.16 -0.04 1.49 1.46 1pt1A1 ILE 2 HG13 -0.02 -0.00 -0.10 -0.04 1.21 1.05 1pt1A1 ILE 2 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.63 1pt1A1 ILE 2 HD13 -0.02 -0.01 -0.30 -0.04 0.88 0.51 1pt1A1 ARG 3 H -0.04 0.65 0.29 -0.55 8.46 8.82 1pt1A1 ARG 3 HA -0.02 0.10 0.73 -0.75 4.34 4.41 1pt1A1 ARG 3 HB2 -0.04 0.07 -0.00 -0.04 1.90 1.88 1pt1A1 ARG 3 HB3 -0.01 0.07 -0.10 -0.04 1.80 1.72 1pt1A1 ARG 3 HG2 -0.01 -0.09 -0.14 -0.04 1.67 1.39 1pt1A1 ARG 3 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 1pt1A1 ARG 3 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 1pt1A1 ARG 3 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 1pt1A1 THR 4 H -0.01 0.18 0.16 -0.55 8.28 8.06 1pt1A1 THR 4 HA -0.01 0.23 0.83 -0.75 4.39 4.68 1pt1A1 THR 4 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1pt1A1 THR 4 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 1pt1A1 MET 5 H 0.01 0.80 0.32 -0.55 8.47 9.05 1pt1A1 MET 5 HA 0.14 0.13 0.84 -0.75 4.52 4.87 1pt1A1 MET 5 HB2 -0.43 0.01 -0.08 -0.04 2.15 1.61 1pt1A1 MET 5 HB3 -0.14 0.11 -0.08 -0.04 2.03 1.87 1pt1A1 MET 5 HG2 -0.13 -0.06 -0.43 -0.04 2.63 1.97 1pt1A1 MET 5 HG3 -0.22 0.01 -0.13 -0.04 2.56 2.18 1pt1A1 MET 5 HE3 0.13 0.04 0.01 -0.04 2.10 2.24 1pt1A1 LEU 6 H 0.15 0.15 0.12 -0.55 8.37 8.24 1pt1A1 LEU 6 HA -0.92 0.06 0.58 -0.75 4.35 3.31 1pt1A1 LEU 6 HB2 -0.07 -0.03 0.09 -0.04 1.64 1.59 1pt1A1 LEU 6 HB3 0.06 0.03 0.12 -0.04 1.64 1.81 1pt1A1 LEU 6 HG -0.10 0.00 -0.35 -0.04 1.64 1.15 1pt1A1 LEU 6 HD13 -0.44 0.04 -0.01 -0.04 0.93 0.48 1pt1A1 LEU 6 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1pt1A1 GLN 7 H -0.24 0.57 0.52 -0.55 8.47 8.78 1pt1A1 GLN 7 HA 0.48 0.10 0.62 -0.75 4.36 4.80 1pt1A1 GLN 7 HB2 0.00 -0.11 -0.07 -0.04 2.15 1.93 1pt1A1 GLN 7 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.92 1pt1A1 GLN 7 HG2 0.34 -0.02 0.02 -0.04 2.40 2.70 1pt1A1 GLN 7 HG3 0.09 -0.05 -0.07 -0.04 2.39 2.32 1pt1A1 GLN 7 HE21 0.03 0.28 -0.27 -0.04 6.97 6.96 1pt1A1 GLN 7 HE22 0.01 -0.17 -0.20 -0.04 7.69 7.29 1pt1A1 GLY 8 H -0.12 0.28 0.30 -0.55 8.43 8.34 1pt1A1 GLY 8 HA2 -0.03 0.15 0.65 -0.51 4.01 4.27 1pt1A1 GLY 8 HA3 -0.02 0.41 0.48 -0.51 4.01 4.37 1pt1A1 LYS 9 H -0.08 0.65 0.44 -0.55 8.42 8.87 1pt1A1 LYS 9 HA -0.12 0.26 0.86 -0.75 4.32 4.56 1pt1A1 LYS 9 HB2 -0.09 -0.00 0.01 -0.04 1.87 1.75 1pt1A1 LYS 9 HB3 -0.09 -0.00 -0.21 -0.04 1.79 1.44 1pt1A1 LYS 9 HG2 -0.11 0.02 -0.06 -0.04 1.46 1.27 1pt1A1 LYS 9 HG3 -0.16 -0.04 -0.24 -0.04 1.46 0.98 1pt1A1 LYS 9 HD2 0.04 -0.05 -0.14 -0.04 1.69 1.50 1pt1A1 LYS 9 HD3 0.07 0.01 -0.12 -0.04 1.68 1.60 1pt1A1 LYS 9 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 1pt1A1 LYS 9 HE3 -0.19 -0.02 -0.10 -0.04 2.99 2.63 1pt1A1 LEU 10 H -0.10 0.66 0.33 -0.55 8.37 8.72 1pt1A1 LEU 10 HA 0.10 0.23 0.90 -0.75 4.35 4.83 1pt1A1 LEU 10 HB2 -0.13 -0.10 0.21 -0.04 1.64 1.58 1pt1A1 LEU 10 HB3 -0.23 -0.01 0.01 -0.04 1.64 1.37 1pt1A1 LEU 10 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 1pt1A1 LEU 10 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 1pt1A1 LEU 10 HD23 0.14 0.08 -0.07 -0.04 0.89 1.01 1pt1A1 ALA 11 H 0.02 0.81 0.29 -0.55 8.40 8.98 1pt1A1 ALA 11 HA 0.03 0.04 0.90 -0.75 4.34 4.56 1pt1A1 ALA 11 HB3 -0.07 0.01 0.05 -0.04 1.41 1.37 1pt1A1 ARG 12 H 0.06 0.24 0.32 -0.55 8.46 8.53 1pt1A1 ARG 12 HA 0.05 0.03 0.33 -0.75 4.34 4.00 1pt1A1 ARG 12 HB2 0.15 0.20 0.32 -0.04 1.90 2.53 1pt1A1 ARG 12 HB3 0.09 -0.04 0.20 -0.04 1.80 2.00 1pt1A1 ARG 12 HG2 0.15 -0.16 -0.37 -0.04 1.67 1.26 1pt1A1 ARG 12 HG3 0.14 0.04 -0.06 -0.04 1.67 1.75 1pt1A1 ARG 12 HD2 0.08 0.01 -0.00 -0.04 3.22 3.26 1pt1A1 ARG 12 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.22 1pt1A1 VAL 13 H -0.14 0.15 -0.18 -0.55 8.24 7.52 1pt1A1 VAL 13 HA -0.30 0.08 0.56 -0.75 4.13 3.72 1pt1A1 VAL 13 HB -0.40 0.05 -0.06 -0.04 2.12 1.67 1pt1A1 VAL 13 HG13 -1.57 -0.01 -0.17 -0.04 0.97 -0.81 1pt1A1 VAL 13 HG23 -0.21 0.00 -0.19 -0.04 0.95 0.52 1pt1A1 LYS 14 H -0.09 0.14 0.11 -0.55 8.42 8.03 1pt1A1 LYS 14 HA -0.01 0.32 0.87 -0.75 4.32 4.75 1pt1A1 LYS 14 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1pt1A1 LYS 14 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1pt1A1 LYS 14 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 1pt1A1 LYS 14 HG3 0.01 0.16 -0.24 -0.04 1.46 1.35 1pt1A1 LYS 14 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 1pt1A1 LYS 14 HD3 0.02 -0.04 0.02 -0.04 1.68 1.65 1pt1A1 LYS 14 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 1pt1A1 LYS 14 HE3 0.03 -0.04 0.00 -0.04 2.99 2.93 1pt1A1 VAL 15 H 0.01 0.59 0.18 -0.55 8.24 8.46 1pt1A1 VAL 15 HA 0.01 0.05 0.54 -0.75 4.13 3.98 1pt1A1 VAL 15 HB 0.01 0.04 0.12 -0.04 2.12 2.26 1pt1A1 VAL 15 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 1pt1A1 VAL 15 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 1pt1A1 THR 16 H 0.04 0.49 0.43 -0.55 8.28 8.69 1pt1A1 THR 16 HA 0.04 0.19 0.92 -0.75 4.39 4.78 1pt1A1 THR 16 HB 0.05 0.02 0.11 -0.04 4.32 4.47 1pt1A1 THR 16 HG23 0.05 0.10 0.02 -0.04 1.22 1.35 1pt1A1 HIS 17 H 0.08 0.38 0.25 -0.55 8.41 8.58 1pt1A1 HIS 17 HA -0.02 0.16 0.72 -0.75 4.63 4.73 1pt1A1 HIS 17 HB2 0.01 0.08 -0.31 -0.04 3.26 3.01 1pt1A1 HIS 17 HB3 0.01 -0.13 -0.05 -0.04 3.20 2.98 1pt1A1 HIS 17 HD2 -0.02 -0.08 -0.29 -0.04 6.97 6.53 1pt1A1 HIS 17 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1pt1A1 ALA 18 H -0.53 0.33 0.15 -0.55 8.40 7.80 1pt1A1 ALA 18 HA -0.10 0.26 0.70 -0.75 4.34 4.45 1pt1A1 ALA 18 HB3 -0.13 0.02 0.04 -0.04 1.41 1.29 1pt1A1 ASP 19 H -0.20 0.56 0.22 -0.55 8.40 8.43 1pt1A1 ASP 19 HA -0.38 0.18 0.92 -0.75 4.63 4.59 1pt1A1 ASP 19 HB2 -0.54 0.05 -0.22 -0.04 2.71 1.96 1pt1A1 ASP 19 HB3 -1.20 -0.08 0.12 -0.04 2.70 1.49 1pt1A1 LEU 20 H -0.43 0.26 0.13 -0.55 8.37 7.79 1pt1A1 LEU 20 HA -0.24 0.25 0.46 -0.75 4.35 4.06 1pt1A1 LEU 20 HB2 -0.56 -0.02 0.10 -0.04 1.64 1.12 1pt1A1 LEU 20 HB3 -0.32 0.06 -0.08 -0.04 1.64 1.27 1pt1A1 LEU 20 HG -0.43 -0.00 -0.06 -0.04 1.64 1.11 1pt1A1 LEU 20 HD13 -0.34 0.02 -0.03 -0.04 0.93 0.54 1pt1A1 LEU 20 HD23 -0.62 0.05 -0.05 -0.04 0.89 0.23 1pt1A1 HIS 21 H -0.42 0.02 -0.29 -0.55 8.41 7.18 1pt1A1 HIS 21 HA 0.03 0.18 0.48 -0.75 4.63 4.56 1pt1A1 HIS 21 HB2 0.04 -0.03 -0.02 -0.04 3.26 3.21 1pt1A1 HIS 21 HB3 0.07 0.05 0.11 -0.04 3.20 3.39 1pt1A1 HIS 21 HD2 -0.01 0.07 -0.06 -0.04 6.97 6.92 1pt1A1 HIS 21 HE1 -0.05 0.03 0.02 -0.04 7.75 7.70 1pt1A1 TYR 22 H 0.07 0.12 -0.43 -0.55 8.29 7.50 1pt1A1 TYR 22 HA 0.04 0.20 0.56 -0.75 4.56 4.62 1pt1A1 TYR 22 HB2 0.01 -0.01 0.16 -0.04 3.06 3.18 1pt1A1 TYR 22 HB3 0.02 -0.15 0.11 -0.04 2.98 2.92 1pt1A1 TYR 22 HD2 0.07 0.01 -0.30 -0.04 7.15 6.88 1pt1A1 TYR 22 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 1pt1A1 GLU 23 H 0.13 0.05 -0.01 -0.55 8.60 8.22 1pt1A1 GLU 23 HA 0.08 0.26 0.13 -0.75 4.29 4.00 1pt1A1 GLU 23 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.01 1pt1A1 GLU 23 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 1pt1A1 GLU 23 HG2 0.00 -0.13 -0.02 -0.04 2.34 2.16 1pt1A1 GLU 23 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 1pt1A1 GLY 24 H 0.07 -0.09 -0.33 -0.55 8.43 7.54 1pt1A1 GLY 24 HA2 0.04 0.04 0.45 -0.51 4.01 4.03 1pt1A1 GLY 24 HA3 0.09 0.20 0.74 -0.51 4.01 4.53 1pt1A1 SER 25 H -0.05 0.49 0.35 -0.55 8.46 8.70 1pt1A1 SER 25 HA -0.62 0.09 0.45 -0.75 4.49 3.65 1pt1A1 SER 25 HB2 -0.45 0.01 -0.02 -0.04 3.95 3.45 1pt1A1 SER 25 HB3 -0.47 0.25 -0.06 -0.04 3.93 3.62 1pt1A1 CYS 26 H -0.26 0.66 0.28 -0.55 8.50 8.63 1pt1A1 CYS 26 HA -0.02 0.32 0.88 -0.75 4.58 5.00 1pt1A1 CYS 26 HB2 -0.01 -0.03 -0.08 -0.04 2.97 2.81 1pt1A1 CYS 26 HB3 -0.07 0.01 0.01 -0.04 2.97 2.88 1pt1A1 ALA 27 H -0.01 0.44 0.15 -0.55 8.40 8.44 1pt1A1 ALA 27 HA -0.03 0.30 0.70 -0.75 4.34 4.55 1pt1A1 ALA 27 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 1pt1A1 ILE 28 H -0.03 0.56 0.26 -0.55 8.25 8.49 1pt1A1 ILE 28 HA -0.01 0.36 0.87 -0.75 4.18 4.64 1pt1A1 ILE 28 HB 0.00 0.02 -0.01 -0.04 1.89 1.87 1pt1A1 ILE 28 HG12 0.01 0.03 -0.22 -0.04 1.49 1.26 1pt1A1 ILE 28 HG13 -0.02 -0.08 -0.84 -0.04 1.21 0.23 1pt1A1 ILE 28 HG23 0.12 0.04 -0.18 -0.04 0.93 0.86 1pt1A1 ILE 28 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.63 1pt1A1 ASP 29 H -0.23 0.57 0.17 -0.55 8.40 8.36 1pt1A1 ASP 29 HA -0.23 0.12 0.33 -0.75 4.63 4.10 1pt1A1 ASP 29 HB2 -0.66 -0.04 0.18 -0.04 2.71 2.15 1pt1A1 ASP 29 HB3 -1.71 0.07 0.14 -0.04 2.70 1.16 1pt1A1 GLN 30 H -0.11 0.49 0.16 -0.55 8.47 8.46 1pt1A1 GLN 30 HA -0.02 0.10 0.43 -0.75 4.36 4.11 1pt1A1 GLN 30 HB2 -0.04 0.12 0.19 -0.04 2.15 2.39 1pt1A1 GLN 30 HB3 -0.05 -0.12 0.17 -0.04 2.02 1.99 1pt1A1 GLN 30 HG2 -0.01 0.03 0.03 -0.04 2.40 2.40 1pt1A1 GLN 30 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.24 1pt1A1 GLN 30 HE21 0.01 0.07 0.00 -0.04 6.97 7.02 1pt1A1 GLN 30 HE22 0.01 -0.06 0.05 -0.04 7.69 7.66 1pt1A1 ASP 31 H -0.11 -0.05 -0.15 -0.55 8.40 7.54 1pt1A1 ASP 31 HA 0.04 0.13 0.46 -0.75 4.63 4.51 1pt1A1 ASP 31 HB2 -0.03 -0.10 0.07 -0.04 2.71 2.61 1pt1A1 ASP 31 HB3 0.13 0.13 -0.01 -0.04 2.70 2.90 1pt1A1 PHE 32 H -0.02 0.17 -0.28 -0.55 8.34 7.66 1pt1A1 PHE 32 HA 0.13 0.10 0.43 -0.75 4.62 4.53 1pt1A1 PHE 32 HB2 0.02 0.11 0.01 -0.04 3.15 3.25 1pt1A1 PHE 32 HB3 0.08 0.02 -0.07 -0.04 3.06 3.05 1pt1A1 PHE 32 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 1pt1A1 PHE 32 HE2 0.04 0.08 -0.08 -0.04 7.38 7.38 1pt1A1 PHE 32 HZ 0.11 0.23 0.10 -0.04 7.32 7.72 1pt1A1 LEU 33 H 0.11 0.34 -0.14 -0.55 8.37 8.13 1pt1A1 LEU 33 HA 0.07 -0.01 0.33 -0.75 4.35 3.98 1pt1A1 LEU 33 HB2 0.03 0.03 0.11 -0.04 1.64 1.76 1pt1A1 LEU 33 HB3 0.03 0.34 -0.05 -0.04 1.64 1.92 1pt1A1 LEU 33 HG 0.03 0.05 -0.20 -0.04 1.64 1.47 1pt1A1 LEU 33 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.66 1pt1A1 LEU 33 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1pt1A1 ASP 34 H 0.06 0.55 -0.18 -0.55 8.40 8.28 1pt1A1 ASP 34 HA 0.03 0.04 0.35 -0.75 4.63 4.29 1pt1A1 ASP 34 HB2 0.05 0.11 0.13 -0.04 2.71 2.96 1pt1A1 ASP 34 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.63 1pt1A1 ALA 35 H 0.09 0.38 -0.24 -0.55 8.40 8.09 1pt1A1 ALA 35 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1pt1A1 ALA 35 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1pt1A1 ALA 36 H 0.05 0.36 -0.30 -0.55 8.40 7.96 1pt1A1 ALA 36 HA -0.02 0.20 0.51 -0.75 4.34 4.28 1pt1A1 ALA 36 HB3 0.01 -0.05 -0.11 -0.04 1.41 1.22 1pt1A1 GLY 37 H 0.02 0.30 -0.42 -0.55 8.43 7.79 1pt1A1 GLY 37 HA2 0.03 0.01 0.25 -0.51 4.01 3.80 1pt1A1 GLY 37 HA3 0.04 0.05 0.44 -0.51 4.01 4.03 1pt1A1 ILE 38 H 0.03 0.33 -0.16 -0.55 8.25 7.89 1pt1A1 ILE 38 HA 0.02 0.09 0.53 -0.75 4.18 4.07 1pt1A1 ILE 38 HB 0.02 -0.09 -0.05 -0.04 1.89 1.73 1pt1A1 ILE 38 HG12 -0.02 0.02 -0.19 -0.04 1.49 1.26 1pt1A1 ILE 38 HG13 -0.01 0.09 -0.38 -0.04 1.21 0.88 1pt1A1 ILE 38 HG23 0.00 0.01 -0.19 -0.04 0.93 0.70 1pt1A1 ILE 38 HD13 -0.05 -0.01 -0.26 -0.04 0.88 0.52 1pt1A1 LEU 39 H 0.03 0.15 0.12 -0.55 8.37 8.11 1pt1A1 LEU 39 HA 0.02 0.11 0.61 -0.75 4.35 4.34 1pt1A1 LEU 39 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.59 1pt1A1 LEU 39 HB3 0.02 0.05 0.04 -0.04 1.64 1.70 1pt1A1 LEU 39 HG 0.03 0.07 -0.02 -0.04 1.64 1.67 1pt1A1 LEU 39 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1pt1A1 LEU 39 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1pt1A1 GLU 40 H 0.02 0.12 0.10 -0.55 8.60 8.30 1pt1A1 GLU 40 HA 0.05 0.01 0.46 -0.75 4.29 4.06 1pt1A1 GLU 40 HB2 0.02 -0.03 0.14 -0.04 2.09 2.17 1pt1A1 GLU 40 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 1pt1A1 GLU 40 HG2 0.03 0.05 -0.09 -0.04 2.34 2.30 1pt1A1 GLU 40 HG3 0.06 0.05 0.10 -0.04 2.34 2.51 1pt1A1 ASN 41 H 0.14 0.73 0.36 -0.55 8.53 9.21 1pt1A1 ASN 41 HA 0.23 0.03 0.35 -0.75 4.76 4.61 1pt1A1 ASN 41 HB2 0.01 0.25 0.16 -0.04 2.88 3.26 1pt1A1 ASN 41 HB3 -0.05 -0.03 0.18 -0.04 2.79 2.86 1pt1A1 ASN 41 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 1pt1A1 ASN 41 HD22 0.01 0.09 -0.14 -0.04 7.74 7.65 1pt1A1 GLU 42 H 0.07 0.39 -0.30 -0.55 8.60 8.22 1pt1A1 GLU 42 HA 0.04 0.08 0.62 -0.75 4.29 4.27 1pt1A1 GLU 42 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 1pt1A1 GLU 42 HB3 0.04 -0.01 0.10 -0.04 1.99 2.07 1pt1A1 GLU 42 HG2 0.03 0.30 -0.02 -0.04 2.34 2.61 1pt1A1 GLU 42 HG3 0.03 -0.03 0.13 -0.04 2.34 2.43 1pt1A1 ALA 43 H 0.04 0.12 0.24 -0.55 8.40 8.25 1pt1A1 ALA 43 HA 0.11 0.18 0.77 -0.75 4.34 4.64 1pt1A1 ALA 43 HB3 0.05 -0.00 0.15 -0.04 1.41 1.57 1pt1A1 ILE 44 H 0.03 0.52 0.24 -0.55 8.25 8.49 1pt1A1 ILE 44 HA -0.03 0.26 0.95 -0.75 4.18 4.61 1pt1A1 ILE 44 HB -0.16 0.08 -0.05 -0.04 1.89 1.72 1pt1A1 ILE 44 HG12 -0.01 -0.07 -0.33 -0.04 1.49 1.03 1pt1A1 ILE 44 HG13 -0.10 -0.12 -0.32 -0.04 1.21 0.63 1pt1A1 ILE 44 HG23 -0.04 0.02 -0.32 -0.04 0.93 0.55 1pt1A1 ILE 44 HD13 -0.09 -0.00 -0.29 -0.04 0.88 0.46 1pt1A1 ASP 45 H -0.20 0.65 0.35 -0.55 8.40 8.65 1pt1A1 ASP 45 HA -0.25 0.20 1.09 -0.75 4.63 4.92 1pt1A1 ASP 45 HB2 -0.65 -0.05 0.11 -0.04 2.71 2.08 1pt1A1 ASP 45 HB3 -0.54 0.04 -0.01 -0.04 2.70 2.15 1pt1A1 ILE 46 H -0.62 0.81 0.34 -0.55 8.25 8.23 1pt1A1 ILE 46 HA -0.55 0.35 1.06 -0.75 4.18 4.28 1pt1A1 ILE 46 HB -1.66 -0.04 0.00 -0.04 1.89 0.15 1pt1A1 ILE 46 HG12 -0.33 0.08 -0.20 -0.04 1.49 1.00 1pt1A1 ILE 46 HG13 -0.45 -0.05 -0.50 -0.04 1.21 0.17 1pt1A1 ILE 46 HG23 -0.20 -0.01 -0.25 -0.04 0.93 0.44 1pt1A1 ILE 46 HD13 -0.10 -0.02 -0.22 -0.04 0.88 0.50 1pt1A1 TRP 47 H -0.15 0.65 0.29 -0.55 7.97 8.21 1pt1A1 TRP 47 HA -0.03 0.23 0.95 -0.75 4.62 5.02 1pt1A1 TRP 47 HB2 -0.01 -0.08 0.20 -0.04 3.23 3.30 1pt1A1 TRP 47 HB3 0.00 0.07 0.01 -0.04 3.23 3.27 1pt1A1 TRP 47 HD1 -0.03 0.07 -0.10 -0.04 7.22 7.11 1pt1A1 TRP 47 HE1 0.00 0.01 -0.12 -0.04 10.20 10.05 1pt1A1 TRP 47 HE3 0.02 -0.04 -0.06 -0.04 7.59 7.47 1pt1A1 TRP 47 HZ2 0.15 0.01 -0.09 -0.04 7.44 7.46 1pt1A1 TRP 47 HZ3 0.06 0.01 -0.10 -0.04 7.13 7.06 1pt1A1 TRP 47 HH2 0.33 0.01 -0.09 -0.04 7.19 7.41 1pt1A1 ASN 48 H 0.21 0.86 0.20 -0.55 8.53 9.25 1pt1A1 ASN 48 HA 0.11 0.06 0.72 -0.75 4.76 4.90 1pt1A1 ASN 48 HB2 0.21 0.10 0.04 -0.04 2.88 3.18 1pt1A1 ASN 48 HB3 0.15 -0.07 0.23 -0.04 2.79 3.05 1pt1A1 ASN 48 HD21 0.08 -0.12 0.08 -0.04 7.03 7.03 1pt1A1 ASN 48 HD22 0.15 0.34 0.17 -0.04 7.74 8.36 1pt1A1 VAL 49 H 0.09 0.50 0.45 -0.55 8.24 8.73 1pt1A1 VAL 49 HA 0.07 0.09 0.44 -0.75 4.13 3.97 1pt1A1 VAL 49 HB 0.06 0.04 0.09 -0.04 2.12 2.27 1pt1A1 VAL 49 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 1pt1A1 VAL 49 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.96 1pt1A1 THR 50 H 0.06 0.16 0.04 -0.55 8.28 7.99 1pt1A1 THR 50 HA 0.03 0.14 0.50 -0.75 4.39 4.31 1pt1A1 THR 50 HB 0.04 -0.07 0.15 -0.04 4.32 4.41 1pt1A1 THR 50 HG23 0.02 0.03 -0.08 -0.04 1.22 1.16 1pt1A1 ASN 51 H 0.06 -0.01 -0.13 -0.55 8.53 7.91 1pt1A1 ASN 51 HA 0.03 0.31 0.98 -0.75 4.76 5.33 1pt1A1 ASN 51 HB2 0.03 0.04 0.14 -0.04 2.88 3.06 1pt1A1 ASN 51 HB3 0.03 -0.02 -0.08 -0.04 2.79 2.69 1pt1A1 ASN 51 HD21 0.06 0.34 -0.08 -0.04 7.03 7.31 1pt1A1 ASN 51 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 1pt1A1 GLY 52 H 0.06 0.35 -0.10 -0.55 8.43 8.20 1pt1A1 GLY 52 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 1pt1A1 GLY 52 HA3 0.04 0.07 0.47 -0.51 4.01 4.07 1pt1A1 LYS 53 H 0.10 -0.03 -0.37 -0.55 8.42 7.57 1pt1A1 LYS 53 HA 0.11 0.09 0.46 -0.75 4.32 4.23 1pt1A1 LYS 53 HB2 0.16 0.05 0.11 -0.04 1.87 2.15 1pt1A1 LYS 53 HB3 0.17 -0.01 0.04 -0.04 1.79 1.95 1pt1A1 LYS 53 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1pt1A1 LYS 53 HG3 0.07 0.03 -0.02 -0.04 1.46 1.50 1pt1A1 LYS 53 HD2 0.04 0.07 0.10 -0.04 1.69 1.85 1pt1A1 LYS 53 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1pt1A1 LYS 53 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 1pt1A1 LYS 53 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1pt1A1 ARG 54 H 0.20 0.24 0.23 -0.55 8.46 8.58 1pt1A1 ARG 54 HA 0.31 0.27 1.05 -0.75 4.34 5.22 1pt1A1 ARG 54 HB2 0.17 -0.03 0.12 -0.04 1.90 2.12 1pt1A1 ARG 54 HB3 0.38 -0.01 0.05 -0.04 1.80 2.18 1pt1A1 ARG 54 HG2 0.16 -0.03 -0.12 -0.04 1.67 1.64 1pt1A1 ARG 54 HG3 0.10 0.17 -0.22 -0.04 1.67 1.67 1pt1A1 ARG 54 HD2 -0.08 0.04 -0.02 -0.04 3.22 3.12 1pt1A1 ARG 54 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1pt1A1 PHE 55 H -0.10 0.65 0.36 -0.55 8.34 8.70 1pt1A1 PHE 55 HA 0.08 0.14 0.71 -0.75 4.62 4.79 1pt1A1 PHE 55 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 1pt1A1 PHE 55 HB3 0.05 0.08 -0.17 -0.04 3.06 2.99 1pt1A1 PHE 55 HD2 0.04 0.02 -0.34 -0.04 7.28 6.96 1pt1A1 PHE 55 HE2 0.00 -0.00 -0.24 -0.04 7.38 7.10 1pt1A1 PHE 55 HZ -0.01 -0.04 -0.21 -0.04 7.32 7.01 1pt1A1 SER 56 H 0.20 0.22 0.21 -0.55 8.46 8.56 1pt1A1 SER 56 HA -0.06 0.23 1.09 -0.75 4.49 4.99 1pt1A1 SER 56 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 1pt1A1 SER 56 HB3 0.04 0.00 0.03 -0.04 3.93 3.95 1pt1A1 THR 57 H 0.01 0.67 0.29 -0.55 8.28 8.70 1pt1A1 THR 57 HA 0.15 0.13 0.51 -0.75 4.39 4.43 1pt1A1 THR 57 HB 0.22 0.05 -0.24 -0.04 4.32 4.31 1pt1A1 THR 57 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1pt1A1 TYR 58 H -0.14 0.17 0.16 -0.55 8.29 7.93 1pt1A1 TYR 58 HA -0.00 0.18 0.53 -0.75 4.56 4.52 1pt1A1 TYR 58 HB2 0.01 0.11 -0.28 -0.04 3.06 2.85 1pt1A1 TYR 58 HB3 0.02 0.04 -0.15 -0.04 2.98 2.85 1pt1A1 TYR 58 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 1pt1A1 TYR 58 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1pt1A1 ALA 59 H 0.12 0.64 0.16 -0.55 8.40 8.77 1pt1A1 ALA 59 HA -0.07 0.23 0.75 -0.75 4.34 4.50 1pt1A1 ALA 59 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1pt1A1 ILE 60 H -0.05 0.68 0.36 -0.55 8.25 8.69 1pt1A1 ILE 60 HA 0.05 0.06 0.64 -0.75 4.18 4.18 1pt1A1 ILE 60 HB 0.02 0.01 0.12 -0.04 1.89 2.01 1pt1A1 ILE 60 HG12 -0.07 -0.04 -0.29 -0.04 1.49 1.05 1pt1A1 ILE 60 HG13 -0.03 -0.06 -0.32 -0.04 1.21 0.75 1pt1A1 ILE 60 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 1pt1A1 ILE 60 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1pt1A1 ALA 61 H 0.01 0.14 0.14 -0.55 8.40 8.14 1pt1A1 ALA 61 HA -0.02 0.24 0.65 -0.75 4.34 4.45 1pt1A1 ALA 61 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1pt1A1 ALA 62 H -0.06 0.66 0.01 -0.55 8.40 8.47 1pt1A1 ALA 62 HA -0.05 0.21 0.66 -0.75 4.34 4.40 1pt1A1 ALA 62 HB3 -0.08 -0.02 -0.24 -0.04 1.41 1.02 1pt1A1 GLU 63 H -0.06 0.17 0.06 -0.55 8.60 8.22 1pt1A1 GLU 63 HA -0.05 0.06 0.35 -0.75 4.29 3.90 1pt1A1 GLU 63 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 1pt1A1 GLU 63 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.92 1pt1A1 GLU 63 HG2 -0.04 0.24 -0.20 -0.04 2.34 2.30 1pt1A1 GLU 63 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1pt1A1 ARG 64 H -0.05 0.19 0.23 -0.55 8.46 8.28 1pt1A1 ARG 64 HA -0.09 -0.23 0.63 -0.75 4.34 3.90 1pt1A1 ARG 64 HB2 -0.03 0.04 0.22 -0.04 1.90 2.08 1pt1A1 ARG 64 HB3 -0.03 0.09 0.12 -0.04 1.80 1.94 1pt1A1 ARG 64 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1pt1A1 ARG 64 HG3 -0.03 -0.13 0.08 -0.04 1.67 1.54 1pt1A1 ARG 64 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 1pt1A1 ARG 64 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 1pt1A1 GLY 65 H -0.13 -0.02 0.27 -0.55 8.43 8.01 1pt1A1 GLY 65 HA2 -0.04 0.05 0.37 -0.51 4.01 3.88 1pt1A1 GLY 65 HA3 -0.03 0.21 0.52 -0.51 4.01 4.20 1pt1A1 SER 66 H -0.12 0.35 -0.16 -0.55 8.46 7.98 1pt1A1 SER 66 HA -0.04 0.19 0.43 -0.75 4.49 4.31 1pt1A1 SER 66 HB2 -0.06 0.02 0.04 -0.04 3.95 3.92 1pt1A1 SER 66 HB3 -0.07 0.02 0.01 -0.04 3.93 3.85 1pt1A1 ARG 67 H -0.24 -0.09 -0.14 -0.55 8.46 7.44 1pt1A1 ARG 67 HA -0.43 -0.05 0.26 -0.75 4.34 3.37 1pt1A1 ARG 67 HB2 0.07 0.16 0.05 -0.04 1.90 2.14 1pt1A1 ARG 67 HB3 0.27 0.06 0.19 -0.04 1.80 2.28 1pt1A1 ARG 67 HG2 0.18 -0.11 0.01 -0.04 1.67 1.71 1pt1A1 ARG 67 HG3 0.05 0.05 -0.31 -0.04 1.67 1.41 1pt1A1 ARG 67 HD2 0.12 -0.01 -0.01 -0.04 3.22 3.28 1pt1A1 ARG 67 HD3 0.25 0.29 0.06 -0.04 3.22 3.78 1pt1A1 ILE 68 H -0.15 -0.10 -0.30 -0.55 8.25 7.15 1pt1A1 ILE 68 HA 0.01 0.16 0.39 -0.75 4.18 3.98 1pt1A1 ILE 68 HB -0.08 -0.17 -0.04 -0.04 1.89 1.56 1pt1A1 ILE 68 HG12 -0.03 0.07 -0.10 -0.04 1.49 1.39 1pt1A1 ILE 68 HG13 -0.04 0.17 -0.21 -0.04 1.21 1.09 1pt1A1 ILE 68 HG23 -0.02 0.03 -0.31 -0.04 0.93 0.58 1pt1A1 ILE 68 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1pt1A1 ILE 69 H 0.04 0.20 0.17 -0.55 8.25 8.11 1pt1A1 ILE 69 HA 0.02 0.27 0.52 -0.75 4.18 4.24 1pt1A1 ILE 69 HB 0.02 0.02 0.25 -0.04 1.89 2.14 1pt1A1 ILE 69 HG12 0.11 0.03 -0.33 -0.04 1.49 1.26 1pt1A1 ILE 69 HG13 -0.06 0.01 -0.17 -0.04 1.21 0.95 1pt1A1 ILE 69 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1pt1A1 ILE 69 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 1pt1A1 SER 70 H 0.02 0.70 0.10 -0.55 8.46 8.73 1pt1A1 SER 70 HA 0.11 0.28 0.96 -0.75 4.49 5.08 1pt1A1 SER 70 HB2 0.05 -0.01 -0.12 -0.04 3.95 3.83 1pt1A1 SER 70 HB3 0.04 -0.09 0.08 -0.04 3.93 3.92 1pt1A1 VAL 71 H 0.05 0.63 0.24 -0.55 8.24 8.61 1pt1A1 VAL 71 HA 0.05 0.14 0.81 -0.75 4.13 4.37 1pt1A1 VAL 71 HB -0.00 0.03 0.11 -0.04 2.12 2.21 1pt1A1 VAL 71 HG13 0.00 0.02 -0.42 -0.04 0.97 0.53 1pt1A1 VAL 71 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 1pt1A1 ASN 72 H 0.03 0.75 0.32 -0.55 8.53 9.08 1pt1A1 ASN 72 HA 0.07 0.16 0.78 -0.75 4.76 5.01 1pt1A1 ASN 72 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 1pt1A1 ASN 72 HB3 0.21 -0.15 -0.03 -0.04 2.79 2.78 1pt1A1 ASN 72 HD21 0.05 -0.02 -0.16 -0.04 7.03 6.86 1pt1A1 ASN 72 HD22 0.01 -0.02 -0.23 -0.04 7.74 7.45 1pt1A1 GLY 73 H -0.02 0.65 0.25 -0.55 8.43 8.77 1pt1A1 GLY 73 HA2 0.02 0.44 0.15 -0.51 4.01 4.11 1pt1A1 GLY 73 HA3 0.03 0.03 0.53 -0.51 4.01 4.09 1pt1A1 ALA 74 H 0.01 0.23 0.15 -0.55 8.40 8.24 1pt1A1 ALA 74 HA 0.03 0.11 0.35 -0.75 4.34 4.08 1pt1A1 ALA 74 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1pt1A1 ALA 75 H -0.07 0.13 -0.47 -0.55 8.40 7.45 1pt1A1 ALA 75 HA -0.41 0.11 0.26 -0.75 4.34 3.54 1pt1A1 ALA 75 HB3 -0.18 0.02 -0.12 -0.04 1.41 1.09 1pt1A1 ALA 76 H -0.15 0.50 -0.59 -0.55 8.40 7.61 1pt1A1 ALA 76 HA -0.15 0.14 0.45 -0.75 4.34 4.03 1pt1A1 ALA 76 HB3 -0.23 0.01 -0.10 -0.04 1.41 1.05 1pt1A1 HIS 77 H -0.15 0.47 -0.34 -0.55 8.41 7.85 1pt1A1 HIS 77 HA -0.09 0.08 0.62 -0.75 4.63 4.48 1pt1A1 HIS 77 HB2 -0.12 0.17 0.07 -0.04 3.26 3.34 1pt1A1 HIS 77 HB3 -0.08 -0.02 0.02 -0.04 3.20 3.08 1pt1A1 HIS 77 HD2 -0.06 0.02 0.04 -0.04 6.97 6.92 1pt1A1 HIS 77 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.64 1pt1A1 CYS 78 H -0.20 0.52 -0.37 -0.55 8.50 7.90 1pt1A1 CYS 78 HA -0.05 0.18 0.76 -0.75 4.58 4.72 1pt1A1 CYS 78 HB2 -0.92 0.08 -0.03 -0.04 2.97 2.05 1pt1A1 CYS 78 HB3 -0.17 -0.07 -0.03 -0.04 2.97 2.65 1pt1A1 ALA 79 H -0.09 0.32 -0.06 -0.55 8.40 8.02 1pt1A1 ALA 79 HA 0.04 0.06 0.56 -0.75 4.34 4.25 1pt1A1 ALA 79 HB3 0.12 0.00 -0.12 -0.04 1.41 1.37 1pt1A1 SER 80 H 0.01 0.15 0.10 -0.55 8.46 8.17 1pt1A1 SER 80 HA -0.06 0.18 0.82 -0.75 4.49 4.68 1pt1A1 SER 80 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.84 1pt1A1 SER 80 HB3 -0.04 0.02 0.06 -0.04 3.93 3.94 1pt1A1 VAL 81 H -0.06 0.13 0.05 -0.55 8.24 7.81 1pt1A1 VAL 81 HA -0.01 0.07 0.27 -0.75 4.13 3.71 1pt1A1 VAL 81 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1pt1A1 VAL 81 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.87 1pt1A1 VAL 81 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.60 1pt1A1 GLY 82 H 0.01 0.60 0.27 -0.55 8.43 8.76 1pt1A1 GLY 82 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 1pt1A1 GLY 82 HA3 0.01 0.14 0.70 -0.51 4.01 4.35 1pt1A1 ASP 83 H 0.01 0.49 -0.13 -0.55 8.40 8.23 1pt1A1 ASP 83 HA 0.02 0.06 0.43 -0.75 4.63 4.39 1pt1A1 ASP 83 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1pt1A1 ASP 83 HB3 0.05 -0.04 0.00 -0.04 2.70 2.67 1pt1A1 ILE 84 H 0.03 0.09 0.25 -0.55 8.25 8.07 1pt1A1 ILE 84 HA 0.02 0.31 0.81 -0.75 4.18 4.55 1pt1A1 ILE 84 HB 0.04 -0.12 0.18 -0.04 1.89 1.94 1pt1A1 ILE 84 HG12 0.03 0.00 0.07 -0.04 1.49 1.56 1pt1A1 ILE 84 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 1pt1A1 ILE 84 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 1pt1A1 ILE 84 HD13 0.02 0.04 -0.15 -0.04 0.88 0.75 1pt1A1 VAL 85 H -0.00 0.80 0.29 -0.55 8.24 8.77 1pt1A1 VAL 85 HA 0.06 0.11 1.13 -0.75 4.13 4.68 1pt1A1 VAL 85 HB -0.02 0.04 -0.08 -0.04 2.12 2.02 1pt1A1 VAL 85 HG13 0.06 -0.02 -0.37 -0.04 0.97 0.60 1pt1A1 VAL 85 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.62 1pt1A1 ILE 86 H 0.08 0.69 0.41 -0.55 8.25 8.87 1pt1A1 ILE 86 HA -0.01 0.24 1.01 -0.75 4.18 4.66 1pt1A1 ILE 86 HB 0.35 -0.00 0.20 -0.04 1.89 2.40 1pt1A1 ILE 86 HG12 0.12 -0.07 0.12 -0.04 1.49 1.63 1pt1A1 ILE 86 HG13 0.13 -0.08 -0.19 -0.04 1.21 1.02 1pt1A1 ILE 86 HG23 0.13 0.01 -0.15 -0.04 0.93 0.87 1pt1A1 ILE 86 HD13 0.22 0.02 -0.02 -0.04 0.88 1.06 1pt1A1 ILE 87 H -0.14 0.61 0.30 -0.55 8.25 8.48 1pt1A1 ILE 87 HA -0.37 0.35 1.09 -0.75 4.18 4.50 1pt1A1 ILE 87 HB -0.14 -0.07 0.15 -0.04 1.89 1.79 1pt1A1 ILE 87 HG12 -0.19 0.04 -0.16 -0.04 1.49 1.15 1pt1A1 ILE 87 HG13 -0.15 -0.07 -0.35 -0.04 1.21 0.59 1pt1A1 ILE 87 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.54 1pt1A1 ILE 87 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 1pt1A1 ALA 88 H -0.51 0.65 0.36 -0.55 8.40 8.35 1pt1A1 ALA 88 HA -0.25 0.34 1.15 -0.75 4.34 4.82 1pt1A1 ALA 88 HB3 -0.54 -0.01 -0.00 -0.04 1.41 0.82 1pt1A1 SER 89 H -0.20 0.58 0.39 -0.55 8.46 8.67 1pt1A1 SER 89 HA 0.01 0.15 0.81 -0.75 4.49 4.70 1pt1A1 SER 89 HB2 0.00 0.19 0.21 -0.04 3.95 4.31 1pt1A1 SER 89 HB3 -0.05 -0.06 0.00 -0.04 3.93 3.78 1pt1A1 PHE 90 H 0.18 0.28 0.20 -0.55 8.34 8.45 1pt1A1 PHE 90 HA 0.00 0.16 1.08 -0.75 4.62 5.11 1pt1A1 PHE 90 HB2 0.00 -0.04 0.01 -0.04 3.15 3.08 1pt1A1 PHE 90 HB3 -0.01 0.05 -0.09 -0.04 3.06 2.97 1pt1A1 PHE 90 HD2 0.02 -0.02 -0.47 -0.04 7.28 6.77 1pt1A1 PHE 90 HE2 0.12 -0.01 -0.15 -0.04 7.38 7.30 1pt1A1 PHE 90 HZ 0.40 0.01 -0.10 -0.04 7.32 7.59 1pt1A1 VAL 91 H -0.02 0.65 0.34 -0.55 8.24 8.66 1pt1A1 VAL 91 HA -0.02 0.14 0.86 -0.75 4.13 4.35 1pt1A1 VAL 91 HB -0.16 0.05 0.11 -0.04 2.12 2.08 1pt1A1 VAL 91 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1pt1A1 VAL 91 HG23 -0.39 0.00 -0.11 -0.04 0.95 0.41 1pt1A1 THR 92 H -0.08 0.16 0.20 -0.55 8.28 8.01 1pt1A1 THR 92 HA -0.10 0.45 1.22 -0.75 4.39 5.20 1pt1A1 THR 92 HB -0.05 0.02 -0.00 -0.04 4.32 4.25 1pt1A1 THR 92 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 1pt1A1 MET 93 H -0.10 0.57 0.32 -0.55 8.47 8.71 1pt1A1 MET 93 HA -0.08 0.10 0.57 -0.75 4.52 4.34 1pt1A1 MET 93 HB2 -0.12 -0.03 0.06 -0.04 2.15 2.02 1pt1A1 MET 93 HB3 -0.26 0.11 -0.28 -0.04 2.03 1.55 1pt1A1 MET 93 HG2 -0.24 -0.02 -0.16 -0.04 2.63 2.17 1pt1A1 MET 93 HG3 -0.12 0.11 -0.31 -0.04 2.56 2.21 1pt1A1 MET 93 HE3 -1.51 0.00 -0.26 -0.04 2.10 0.30 1pt1A1 PRO 94 HA -0.02 0.31 0.65 -0.51 4.44 4.87 1pt1A1 PRO 94 HB2 -0.00 -0.14 0.05 -0.04 2.28 2.14 1pt1A1 PRO 94 HB3 -0.01 0.07 0.14 -0.04 2.02 2.19 1pt1A1 PRO 94 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 1pt1A1 PRO 94 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 1pt1A1 PRO 94 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 1pt1A1 PRO 94 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 1pt1A1 ASP 95 H -0.00 0.31 0.26 -0.55 8.40 8.41 1pt1A1 ASP 95 HA 0.00 0.10 0.31 -0.75 4.63 4.29 1pt1A1 ASP 95 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 1pt1A1 ASP 95 HB3 0.01 -0.05 0.14 -0.04 2.70 2.76 1pt1A1 GLU 96 H 0.01 0.08 -0.07 -0.55 8.60 8.08 1pt1A1 GLU 96 HA 0.03 0.11 0.41 -0.75 4.29 4.09 1pt1A1 GLU 96 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1pt1A1 GLU 96 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 1pt1A1 GLU 96 HG2 0.03 0.04 -0.23 -0.04 2.34 2.14 1pt1A1 GLU 96 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1pt1A1 GLU 97 H 0.03 0.06 -0.26 -0.55 8.60 7.88 1pt1A1 GLU 97 HA 0.09 0.08 0.40 -0.75 4.29 4.11 1pt1A1 GLU 97 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 1pt1A1 GLU 97 HB3 0.01 0.11 -0.01 -0.04 1.99 2.06 1pt1A1 GLU 97 HG2 0.17 0.04 -0.25 -0.04 2.34 2.25 1pt1A1 GLU 97 HG3 0.16 -0.00 -0.01 -0.04 2.34 2.46 1pt1A1 ALA 98 H 0.02 0.42 -0.26 -0.55 8.40 8.03 1pt1A1 ALA 98 HA 0.07 0.03 0.37 -0.75 4.34 4.05 1pt1A1 ALA 98 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.39 1pt1A1 ARG 99 H 0.07 0.35 -0.33 -0.55 8.46 7.99 1pt1A1 ARG 99 HA 0.07 0.04 0.31 -0.75 4.34 4.01 1pt1A1 ARG 99 HB2 0.05 0.09 0.13 -0.04 1.90 2.13 1pt1A1 ARG 99 HB3 0.05 -0.04 0.07 -0.04 1.80 1.83 1pt1A1 ARG 99 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 1pt1A1 ARG 99 HG3 0.04 0.12 0.03 -0.04 1.67 1.82 1pt1A1 ARG 99 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1pt1A1 ARG 99 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1pt1A1 THR 100 H 0.13 0.29 -0.41 -0.55 8.28 7.74 1pt1A1 THR 100 HA 0.07 0.20 0.86 -0.75 4.39 4.77 1pt1A1 THR 100 HB 0.04 -0.04 0.18 -0.04 4.32 4.45 1pt1A1 THR 100 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 1pt1A1 TRP 101 H 0.29 0.32 -0.21 -0.55 7.97 7.83 1pt1A1 TRP 101 HA 0.01 -0.02 0.38 -0.75 4.62 4.23 1pt1A1 TRP 101 HB2 0.01 0.02 0.05 -0.04 3.23 3.27 1pt1A1 TRP 101 HB3 0.02 0.08 0.11 -0.04 3.23 3.40 1pt1A1 TRP 101 HD1 0.01 -0.06 -0.22 -0.04 7.22 6.90 1pt1A1 TRP 101 HE1 -0.03 0.35 0.01 -0.04 10.20 10.48 1pt1A1 TRP 101 HE3 0.01 0.01 -0.06 -0.04 7.59 7.50 1pt1A1 TRP 101 HZ2 -0.02 0.02 0.05 -0.04 7.44 7.44 1pt1A1 TRP 101 HZ3 0.00 -0.06 -0.03 -0.04 7.13 7.00 1pt1A1 TRP 101 HH2 -0.01 -0.04 -0.01 -0.04 7.19 7.10 1pt1A1 ARG 102 H -1.04 0.13 0.15 -0.55 8.46 7.15 1pt1A1 ARG 102 HA -0.27 0.17 0.86 -0.75 4.34 4.35 1pt1A1 PRO 103 HA -0.06 0.24 0.50 -0.51 4.44 4.61 1pt1A1 PRO 103 HB2 -0.02 -0.08 -0.24 -0.04 2.28 1.89 1pt1A1 PRO 103 HB3 0.08 0.00 -0.35 -0.04 2.02 1.71 1pt1A1 PRO 103 HG2 0.06 -0.06 -0.02 -0.04 2.03 1.97 1pt1A1 PRO 103 HG3 0.22 0.14 -0.01 -0.04 2.03 2.33 1pt1A1 PRO 103 HD2 -0.07 0.03 0.17 -0.04 3.68 3.77 1pt1A1 PRO 103 HD3 -0.05 0.27 0.09 -0.04 3.65 3.92 1pt1A1 ASN 104 H -0.03 0.67 0.40 -0.55 8.53 9.03 1pt1A1 ASN 104 HA -0.09 0.07 0.79 -0.75 4.76 4.77 1pt1A1 ASN 104 HB2 -0.02 0.11 0.16 -0.04 2.88 3.09 1pt1A1 ASN 104 HB3 -0.04 0.24 0.08 -0.04 2.79 3.03 1pt1A1 ASN 104 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.91 1pt1A1 ASN 104 HD22 0.04 0.10 -0.02 -0.04 7.74 7.82 1pt1A1 VAL 105 H -0.08 0.24 0.20 -0.55 8.24 8.05 1pt1A1 VAL 105 HA -0.15 0.15 1.01 -0.75 4.13 4.39 1pt1A1 VAL 105 HB -0.08 0.00 0.05 -0.04 2.12 2.05 1pt1A1 VAL 105 HG13 -0.53 -0.03 -0.17 -0.04 0.97 0.21 1pt1A1 VAL 105 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.56 1pt1A1 ALA 106 H -0.20 0.62 0.37 -0.55 8.40 8.64 1pt1A1 ALA 106 HA -0.19 0.23 0.85 -0.75 4.34 4.48 1pt1A1 ALA 106 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.22 1pt1A1 TYR 107 H -0.11 0.46 0.19 -0.55 8.29 8.28 1pt1A1 TYR 107 HA 0.02 0.17 0.98 -0.75 4.56 4.98 1pt1A1 TYR 107 HB2 -0.10 -0.02 0.09 -0.04 3.06 2.99 1pt1A1 TYR 107 HB3 -0.04 0.06 0.03 -0.04 2.98 2.99 1pt1A1 TYR 107 HD2 -0.02 0.05 -0.02 -0.04 7.15 7.12 1pt1A1 TYR 107 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1pt1A1 PHE 108 H 0.28 0.50 0.26 -0.55 8.34 8.83 1pt1A1 PHE 108 HA -0.04 0.30 0.93 -0.75 4.62 5.06 1pt1A1 PHE 108 HB2 -0.07 0.11 -0.41 -0.04 3.15 2.75 1pt1A1 PHE 108 HB3 -0.08 -0.06 -0.13 -0.04 3.06 2.74 1pt1A1 PHE 108 HD2 -0.21 0.04 -0.46 -0.04 7.28 6.61 1pt1A1 PHE 108 HE2 -0.85 0.02 -0.14 -0.04 7.38 6.37 1pt1A1 PHE 108 HZ -0.76 -0.04 -0.10 -0.04 7.32 6.38 1pt1A1 GLU 109 H 0.11 0.55 0.26 -0.55 8.60 8.97 1pt1A1 GLU 109 HA 0.08 0.16 0.52 -0.75 4.29 4.30 1pt1A1 GLU 109 HB2 0.03 -0.07 0.14 -0.04 2.09 2.15 1pt1A1 GLU 109 HB3 0.04 0.10 -0.07 -0.04 1.99 2.01 1pt1A1 GLU 109 HG2 0.01 0.09 -0.12 -0.04 2.34 2.27 1pt1A1 GLU 109 HG3 0.03 -0.08 -0.31 -0.04 2.34 1.94 1pt1A1 GLY 110 H 0.05 0.16 0.15 -0.55 8.43 8.25 1pt1A1 GLY 110 HA2 0.04 0.07 0.37 -0.51 4.01 3.97 1pt1A1 GLY 110 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 1pt1A1 ASP 111 H 0.06 0.13 0.15 -0.55 8.40 8.19 1pt1A1 ASP 111 HA 0.06 0.13 0.53 -0.75 4.63 4.60 1pt1A1 ASP 111 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1pt1A1 ASP 111 HB3 0.06 -0.01 0.18 -0.04 2.70 2.89 1pt1A1 ASN 112 H 0.09 0.46 -0.18 -0.55 8.53 8.35 1pt1A1 ASN 112 HA 0.17 0.00 0.23 -0.75 4.76 4.40 1pt1A1 ASN 112 HB2 0.20 0.12 -0.08 -0.04 2.88 3.08 1pt1A1 ASN 112 HB3 0.26 -0.10 0.20 -0.04 2.79 3.12 1pt1A1 ASN 112 HD21 0.02 0.39 0.12 -0.04 7.03 7.52 1pt1A1 ASN 112 HD22 0.13 0.30 0.07 -0.04 7.74 8.21 1pt1A1 GLU 113 H 0.14 0.48 -0.21 -0.55 8.60 8.46 1pt1A1 GLU 113 HA 0.11 0.08 0.71 -0.75 4.29 4.45 1pt1A1 GLU 113 HB2 0.06 -0.05 -0.01 -0.04 2.09 2.05 1pt1A1 GLU 113 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 1pt1A1 GLU 113 HG2 0.01 -0.06 -0.10 -0.04 2.34 2.15 1pt1A1 GLU 113 HG3 -0.02 0.12 -0.41 -0.04 2.34 1.99 1pt1A1 MET 114 H -0.03 0.11 0.12 -0.55 8.47 8.12 1pt1A1 MET 114 HA -0.88 0.23 0.60 -0.75 4.52 3.72 1pt1A1 MET 114 HB2 -0.13 0.00 0.13 -0.04 2.15 2.11 1pt1A1 MET 114 HB3 -0.30 0.00 -0.05 -0.04 2.03 1.64 1pt1A1 MET 114 HG2 -1.74 0.07 -0.10 -0.04 2.63 0.82 1pt1A1 MET 114 HG3 -0.31 -0.04 -0.06 -0.04 2.56 2.11 1pt1A1 MET 114 HE3 0.17 -0.00 -0.07 -0.04 2.10 2.16 1pt1A1 LYS 115 H -0.29 0.77 0.26 -0.55 8.42 8.60 1pt1A1 LYS 115 HA -0.08 0.18 0.47 -0.75 4.32 4.14 1pt1A1 LYS 115 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 1pt1A1 LYS 115 HB3 -0.04 0.01 0.06 -0.04 1.79 1.77 1pt1A1 LYS 115 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.28 1pt1A1 LYS 115 HG3 -0.07 0.01 -0.34 -0.04 1.46 1.02 1pt1A1 LYS 115 HD2 -0.02 -0.02 -0.31 -0.04 1.69 1.30 1pt1A1 LYS 115 HD3 -0.02 0.03 -0.35 -0.04 1.68 1.30 1pt1A1 LYS 115 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1pt1A1 LYS 115 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.80