============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 28 0.840 -36.750 -33.349 25.366 -99.200 -91.000 TYR 37 0.840 -31.969 -33.128 21.778 -99.200 -91.000 PHE 42 1.000 -28.410 -28.361 13.182 -99.200 -91.000 TYR 46 0.840 -23.340 -28.002 12.253 -99.200 -91.000 TRP 50 1.040 -28.165 -23.003 13.593 -99.200 -91.000 TRP6 50 1.020 -28.757 -23.814 11.454 -99.200 -91.000 HIS 51 0.900 -33.948 -17.980 14.802 -99.200 -91.000 PHE 58 1.000 -44.765 -25.837 10.858 -99.200 -91.000 TYR 61 0.840 -42.162 -15.213 2.363 -99.200 -91.000 HIS 64 0.900 -32.314 -19.967 4.006 -99.200 -91.000 HIS 68 0.900 -25.363 -21.826 7.438 -99.200 -91.000 PHE 69 1.000 -35.479 -23.600 4.544 -99.200 -91.000 TYR 71 0.840 -41.293 -27.835 6.020 -99.200 -91.000 PHE 72 1.000 -35.611 -32.816 9.461 -99.200 -91.000 TYR 73 0.840 -43.365 -32.529 5.816 -99.200 -91.000 PHE 82 1.000 -35.596 -19.763 10.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pg1A1 LYS 5 HA 0.03 -0.09 0.23 -0.75 4.32 3.73 2pg1A1 ALA 6 H 0.05 0.09 0.12 -0.55 8.40 8.11 2pg1A1 ALA 6 HA 0.11 0.29 0.93 -0.75 4.34 4.92 2pg1A1 ALA 6 HB3 0.12 -0.02 0.04 -0.04 1.41 1.51 2pg1A1 VAL 7 H 0.15 0.76 0.29 -0.55 8.24 8.89 2pg1A1 VAL 7 HA 0.08 0.17 0.99 -0.75 4.13 4.62 2pg1A1 VAL 7 HB 0.11 -0.05 0.19 -0.04 2.12 2.33 2pg1A1 VAL 7 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.83 2pg1A1 VAL 7 HG23 0.02 0.04 -0.27 -0.04 0.95 0.70 2pg1A1 ILE 8 H 0.09 0.21 0.03 -0.55 8.25 8.03 2pg1A1 ILE 8 HA 0.17 0.00 0.55 -0.75 4.18 4.15 2pg1A1 ILE 8 HB 0.07 0.04 0.14 -0.04 1.89 2.10 2pg1A1 ILE 8 HG12 0.05 0.04 0.00 -0.04 1.49 1.54 2pg1A1 ILE 8 HG13 0.00 0.01 -0.04 -0.04 1.21 1.14 2pg1A1 ILE 8 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 2pg1A1 ILE 8 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 2pg1A1 LYS 9 H 0.14 0.28 0.42 -0.55 8.42 8.72 2pg1A1 LYS 9 HA 0.16 0.06 0.50 -0.75 4.32 4.28 2pg1A1 LYS 9 HB2 0.37 -0.02 0.13 -0.04 1.87 2.30 2pg1A1 LYS 9 HB3 0.19 0.21 0.30 -0.04 1.79 2.45 2pg1A1 LYS 9 HG2 0.46 -0.02 -0.01 -0.04 1.46 1.85 2pg1A1 LYS 9 HG3 0.29 -0.00 -0.27 -0.04 1.46 1.44 2pg1A1 LYS 9 HD2 0.15 0.01 0.06 -0.04 1.69 1.87 2pg1A1 LYS 9 HD3 0.18 -0.00 0.01 -0.04 1.68 1.83 2pg1A1 LYS 9 HE2 0.18 -0.00 -0.02 -0.04 2.99 3.11 2pg1A1 LYS 9 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.04 2pg1A1 ASN 10 H 0.26 0.45 0.16 -0.55 8.53 8.86 2pg1A1 ASN 10 HA 0.18 0.19 0.84 -0.75 4.76 5.22 2pg1A1 ASN 10 HB2 0.25 0.04 -0.12 -0.04 2.88 3.01 2pg1A1 ASN 10 HB3 0.43 -0.06 0.12 -0.04 2.79 3.24 2pg1A1 ASN 10 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.92 2pg1A1 ASN 10 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.75 2pg1A1 ALA 11 H 0.16 0.29 0.09 -0.55 8.40 8.39 2pg1A1 ALA 11 HA 0.30 0.14 0.93 -0.75 4.34 4.95 2pg1A1 ALA 11 HB3 0.09 0.01 -0.06 -0.04 1.41 1.40 2pg1A1 ASP 12 H 0.22 0.63 0.02 -0.55 8.40 8.72 2pg1A1 ASP 12 HA 0.09 0.10 0.62 -0.75 4.63 4.69 2pg1A1 ASP 12 HB2 0.10 0.11 -0.13 -0.04 2.71 2.75 2pg1A1 ASP 12 HB3 0.19 -0.01 -0.02 -0.04 2.70 2.81 2pg1A1 MET 13 H 0.06 0.27 0.07 -0.55 8.47 8.32 2pg1A1 MET 13 HA 0.01 0.13 0.53 -0.75 4.52 4.44 2pg1A1 MET 13 HB2 0.06 0.01 0.18 -0.04 2.15 2.36 2pg1A1 MET 13 HB3 0.13 0.06 -0.16 -0.04 2.03 2.02 2pg1A1 MET 13 HG2 0.06 -0.05 -0.14 -0.04 2.63 2.45 2pg1A1 MET 13 HG3 0.01 0.03 -0.30 -0.04 2.56 2.27 2pg1A1 MET 13 HE3 0.23 0.06 -0.28 -0.04 2.10 2.08 2pg1A1 SER 14 H -0.02 0.27 0.20 -0.55 8.46 8.36 2pg1A1 SER 14 HA 0.00 0.06 0.42 -0.75 4.49 4.22 2pg1A1 SER 14 HB2 0.00 0.18 0.20 -0.04 3.95 4.29 2pg1A1 SER 14 HB3 -0.02 -0.02 0.18 -0.04 3.93 4.03 2pg1A1 GLU 15 H 0.01 0.18 0.24 -0.55 8.60 8.48 2pg1A1 GLU 15 HA -0.00 0.15 0.51 -0.75 4.29 4.19 2pg1A1 GLU 15 HB2 0.01 -0.04 0.19 -0.04 2.09 2.20 2pg1A1 GLU 15 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2pg1A1 GLU 15 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 2pg1A1 GLU 15 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2pg1A1 GLU 16 H 0.00 0.06 -0.13 -0.55 8.60 7.99 2pg1A1 GLU 16 HA 0.00 0.12 0.41 -0.75 4.29 4.07 2pg1A1 GLU 16 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2pg1A1 GLU 16 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2pg1A1 GLU 16 HG2 0.03 -0.02 -0.29 -0.04 2.34 2.02 2pg1A1 GLU 16 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 2pg1A1 MET 17 H -0.02 -0.02 -0.29 -0.55 8.47 7.59 2pg1A1 MET 17 HA -0.11 0.09 0.36 -0.75 4.52 4.10 2pg1A1 MET 17 HB2 -0.11 -0.08 0.10 -0.04 2.15 2.03 2pg1A1 MET 17 HB3 -0.05 0.07 -0.03 -0.04 2.03 1.98 2pg1A1 MET 17 HG2 -0.18 -0.00 -0.06 -0.04 2.63 2.35 2pg1A1 MET 17 HG3 -1.02 0.03 0.01 -0.04 2.56 1.53 2pg1A1 MET 17 HE3 -0.16 0.00 0.04 -0.04 2.10 1.94 2pg1A1 GLN 18 H -0.03 0.53 -0.40 -0.55 8.47 8.02 2pg1A1 GLN 18 HA -0.11 0.04 0.36 -0.75 4.36 3.89 2pg1A1 GLN 18 HB2 -0.05 0.14 0.15 -0.04 2.15 2.35 2pg1A1 GLN 18 HB3 -0.10 -0.07 -0.04 -0.04 2.02 1.77 2pg1A1 GLN 18 HG2 -0.03 -0.08 -0.07 -0.04 2.40 2.17 2pg1A1 GLN 18 HG3 -0.01 0.40 -0.12 -0.04 2.39 2.62 2pg1A1 GLN 18 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 2pg1A1 GLN 18 HE22 0.01 0.35 -0.05 -0.04 7.69 7.96 2pg1A1 GLN 19 H -0.04 0.46 -0.11 -0.55 8.47 8.24 2pg1A1 GLN 19 HA -0.06 0.00 0.37 -0.75 4.36 3.92 2pg1A1 GLN 19 HB2 -0.02 0.05 0.15 -0.04 2.15 2.29 2pg1A1 GLN 19 HB3 -0.01 0.12 0.15 -0.04 2.02 2.24 2pg1A1 GLN 19 HG2 -0.00 0.00 -0.01 -0.04 2.40 2.35 2pg1A1 GLN 19 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.17 2pg1A1 GLN 19 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2pg1A1 GLN 19 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2pg1A1 ASP 20 H -0.01 0.57 -0.20 -0.55 8.40 8.21 2pg1A1 ASP 20 HA 0.03 -0.03 0.31 -0.75 4.63 4.19 2pg1A1 ASP 20 HB2 0.02 0.11 0.10 -0.04 2.71 2.89 2pg1A1 ASP 20 HB3 -0.00 0.16 0.01 -0.04 2.70 2.82 2pg1A1 ALA 21 H 0.01 0.40 -0.53 -0.55 8.40 7.73 2pg1A1 ALA 21 HA 0.09 -0.00 0.35 -0.75 4.34 4.03 2pg1A1 ALA 21 HB3 -0.29 0.05 0.06 -0.04 1.41 1.18 2pg1A1 VAL 22 H -0.28 0.54 0.01 -0.55 8.24 7.97 2pg1A1 VAL 22 HA 0.10 -0.02 0.28 -0.75 4.13 3.73 2pg1A1 VAL 22 HB -0.05 0.08 0.10 -0.04 2.12 2.21 2pg1A1 VAL 22 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 2pg1A1 VAL 22 HG23 -0.35 0.04 -0.03 -0.04 0.95 0.57 2pg1A1 ASP 23 H 0.02 0.68 -0.20 -0.55 8.40 8.35 2pg1A1 ASP 23 HA 0.06 -0.01 0.37 -0.75 4.63 4.29 2pg1A1 ASP 23 HB2 0.05 0.13 0.12 -0.04 2.71 2.97 2pg1A1 ASP 23 HB3 0.06 -0.03 -0.04 -0.04 2.70 2.65 2pg1A1 CYS 24 H 0.11 0.55 -0.04 -0.55 8.50 8.57 2pg1A1 CYS 24 HA 0.23 -0.04 0.31 -0.75 4.58 4.32 2pg1A1 CYS 24 HB2 0.17 0.03 0.12 -0.04 2.97 3.25 2pg1A1 CYS 24 HB3 0.17 0.14 0.12 -0.04 2.97 3.36 2pg1A1 ALA 25 H 0.17 0.54 -0.38 -0.55 8.40 8.18 2pg1A1 ALA 25 HA 0.14 -0.03 0.37 -0.75 4.34 4.07 2pg1A1 ALA 25 HB3 0.27 0.02 -0.01 -0.04 1.41 1.65 2pg1A1 THR 26 H 0.11 0.65 -0.02 -0.55 8.28 8.47 2pg1A1 THR 26 HA 0.04 -0.02 0.35 -0.75 4.39 4.01 2pg1A1 THR 26 HB 0.05 0.11 0.20 -0.04 4.32 4.64 2pg1A1 THR 26 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2pg1A1 GLN 27 H 0.06 0.52 -0.11 -0.55 8.47 8.40 2pg1A1 GLN 27 HA -0.05 0.01 0.27 -0.75 4.36 3.83 2pg1A1 GLN 27 HB2 0.12 0.08 0.05 -0.04 2.15 2.36 2pg1A1 GLN 27 HB3 -0.07 -0.02 -0.11 -0.04 2.02 1.78 2pg1A1 GLN 27 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 2pg1A1 GLN 27 HG3 0.04 0.00 -0.03 -0.04 2.39 2.36 2pg1A1 GLN 27 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.93 2pg1A1 GLN 27 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2pg1A1 ALA 28 H 0.00 0.53 -0.32 -0.55 8.40 8.07 2pg1A1 ALA 28 HA -0.48 -0.04 0.38 -0.75 4.34 3.44 2pg1A1 ALA 28 HB3 0.17 0.03 0.14 -0.04 1.41 1.70 2pg1A1 LEU 29 H -0.01 0.68 -0.05 -0.55 8.37 8.45 2pg1A1 LEU 29 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 2pg1A1 LEU 29 HB2 -0.01 0.19 0.17 -0.04 1.64 1.95 2pg1A1 LEU 29 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 2pg1A1 LEU 29 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2pg1A1 LEU 29 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2pg1A1 LEU 29 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2pg1A1 GLU 30 H -0.11 0.42 -0.56 -0.55 8.60 7.80 2pg1A1 GLU 30 HA -0.08 0.15 0.88 -0.75 4.29 4.48 2pg1A1 GLU 30 HB2 -0.07 -0.08 0.17 -0.04 2.09 2.07 2pg1A1 GLU 30 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.83 2pg1A1 GLU 30 HG2 -0.10 0.24 0.06 -0.04 2.34 2.51 2pg1A1 GLU 30 HG3 -0.10 -0.05 -0.02 -0.04 2.34 2.13 2pg1A1 LYS 31 H -0.25 0.24 -0.14 -0.55 8.42 7.71 2pg1A1 LYS 31 HA -0.38 0.10 0.82 -0.75 4.32 4.11 2pg1A1 LYS 31 HB2 -0.83 0.09 0.12 -0.04 1.87 1.22 2pg1A1 LYS 31 HB3 -1.10 -0.12 0.05 -0.04 1.79 0.57 2pg1A1 LYS 31 HG2 -0.29 -0.01 -0.01 -0.04 1.46 1.11 2pg1A1 LYS 31 HG3 -0.33 0.35 -0.19 -0.04 1.46 1.24 2pg1A1 LYS 31 HD2 -0.63 -0.03 -0.12 -0.04 1.69 0.88 2pg1A1 LYS 31 HD3 -0.24 -0.07 -0.03 -0.04 1.68 1.30 2pg1A1 LYS 31 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2pg1A1 LYS 31 HE3 -0.15 -0.01 -0.10 -0.04 2.99 2.68 2pg1A1 TYR 32 H -0.20 0.39 0.20 -0.55 8.29 8.12 2pg1A1 TYR 32 HA -0.03 0.12 0.86 -0.75 4.56 4.75 2pg1A1 TYR 32 HB2 -0.04 0.06 -0.14 -0.04 3.06 2.89 2pg1A1 TYR 32 HB3 -0.02 -0.20 0.05 -0.04 2.98 2.77 2pg1A1 TYR 32 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 2pg1A1 TYR 32 HE2 -0.16 -0.01 -0.03 -0.04 6.85 6.60 2pg1A1 ASN 33 H 0.10 0.01 0.18 -0.55 8.53 8.27 2pg1A1 ASN 33 HA 0.03 0.30 0.84 -0.75 4.76 5.18 2pg1A1 ASN 33 HB2 0.03 -0.05 0.02 -0.04 2.88 2.84 2pg1A1 ASN 33 HB3 0.02 0.02 0.08 -0.04 2.79 2.86 2pg1A1 ASN 33 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.98 2pg1A1 ASN 33 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 2pg1A1 ILE 34 H 0.08 -0.02 0.12 -0.55 8.25 7.89 2pg1A1 ILE 34 HA 0.02 0.16 0.66 -0.75 4.18 4.26 2pg1A1 ILE 34 HB 0.02 -0.07 0.16 -0.04 1.89 1.96 2pg1A1 ILE 34 HG12 0.02 0.08 0.03 -0.04 1.49 1.58 2pg1A1 ILE 34 HG13 0.05 -0.07 0.11 -0.04 1.21 1.25 2pg1A1 ILE 34 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 2pg1A1 ILE 34 HD13 0.02 0.03 0.04 -0.04 0.88 0.93 2pg1A1 GLU 35 H 0.01 0.23 0.22 -0.55 8.60 8.51 2pg1A1 GLU 35 HA 0.01 0.11 0.32 -0.75 4.29 3.98 2pg1A1 GLU 35 HB2 -0.01 -0.10 0.21 -0.04 2.09 2.15 2pg1A1 GLU 35 HB3 -0.01 0.45 0.20 -0.04 1.99 2.59 2pg1A1 GLU 35 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 2pg1A1 GLU 35 HG3 0.02 -0.03 0.20 -0.04 2.34 2.49 2pg1A1 LYS 36 H -0.01 0.10 -0.09 -0.55 8.42 7.87 2pg1A1 LYS 36 HA -0.04 0.08 0.41 -0.75 4.32 4.01 2pg1A1 LYS 36 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 2pg1A1 LYS 36 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 2pg1A1 LYS 36 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2pg1A1 LYS 36 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 2pg1A1 LYS 36 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 2pg1A1 LYS 36 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2pg1A1 LYS 36 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.79 2pg1A1 LYS 36 HE3 -0.05 0.01 -0.16 -0.04 2.99 2.76 2pg1A1 ASP 37 H -0.04 0.16 -0.34 -0.55 8.40 7.63 2pg1A1 ASP 37 HA -0.16 0.07 0.52 -0.75 4.63 4.30 2pg1A1 ASP 37 HB2 -0.09 0.06 0.06 -0.04 2.71 2.70 2pg1A1 ASP 37 HB3 -0.61 0.04 0.01 -0.04 2.70 2.10 2pg1A1 ILE 38 H -0.02 0.40 -0.19 -0.55 8.25 7.90 2pg1A1 ILE 38 HA 0.09 0.06 0.30 -0.75 4.18 3.88 2pg1A1 ILE 38 HB 0.01 0.08 0.15 -0.04 1.89 2.08 2pg1A1 ILE 38 HG12 0.05 0.24 -0.31 -0.04 1.49 1.42 2pg1A1 ILE 38 HG13 0.03 -0.05 -0.24 -0.04 1.21 0.91 2pg1A1 ILE 38 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.73 2pg1A1 ILE 38 HD13 0.11 0.04 -0.30 -0.04 0.88 0.69 2pg1A1 ALA 39 H -0.02 0.59 -0.08 -0.55 8.40 8.34 2pg1A1 ALA 39 HA -0.01 -0.02 0.25 -0.75 4.34 3.80 2pg1A1 ALA 39 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2pg1A1 ALA 40 H -0.05 0.44 -0.13 -0.55 8.40 8.12 2pg1A1 ALA 40 HA -0.03 -0.04 0.31 -0.75 4.34 3.83 2pg1A1 ALA 40 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2pg1A1 TYR 41 H 0.03 0.54 -0.29 -0.55 8.29 8.03 2pg1A1 TYR 41 HA -0.02 -0.02 0.36 -0.75 4.56 4.12 2pg1A1 TYR 41 HB2 -0.02 0.03 0.12 -0.04 3.06 3.14 2pg1A1 TYR 41 HB3 0.05 0.14 0.15 -0.04 2.98 3.28 2pg1A1 TYR 41 HD2 0.14 0.02 -0.09 -0.04 7.15 7.17 2pg1A1 TYR 41 HE2 0.09 0.00 -0.03 -0.04 6.85 6.87 2pg1A1 ILE 42 H 0.11 0.48 -0.10 -0.55 8.25 8.20 2pg1A1 ILE 42 HA -0.01 0.02 0.36 -0.75 4.18 3.78 2pg1A1 ILE 42 HB -0.04 0.06 0.11 -0.04 1.89 1.98 2pg1A1 ILE 42 HG12 0.13 -0.03 -0.21 -0.04 1.49 1.34 2pg1A1 ILE 42 HG13 0.18 0.14 0.03 -0.04 1.21 1.51 2pg1A1 ILE 42 HG23 -0.23 -0.02 -0.22 -0.04 0.93 0.41 2pg1A1 ILE 42 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 2pg1A1 LYS 43 H -0.05 0.67 -0.03 -0.55 8.42 8.46 2pg1A1 LYS 43 HA -0.09 -0.02 0.21 -0.75 4.32 3.66 2pg1A1 LYS 43 HB2 -0.03 -0.08 -0.05 -0.04 1.87 1.68 2pg1A1 LYS 43 HB3 -0.02 0.10 -0.01 -0.04 1.79 1.82 2pg1A1 LYS 43 HG2 0.04 -0.06 -0.30 -0.04 1.46 1.10 2pg1A1 LYS 43 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 2pg1A1 LYS 43 HD2 -0.00 0.04 -0.23 -0.04 1.69 1.46 2pg1A1 LYS 43 HD3 0.03 -0.10 -0.40 -0.04 1.68 1.17 2pg1A1 LYS 43 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 2pg1A1 LYS 43 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2pg1A1 LYS 44 H -0.07 0.59 -0.37 -0.55 8.42 8.02 2pg1A1 LYS 44 HA -0.02 0.00 0.42 -0.75 4.32 3.97 2pg1A1 LYS 44 HB2 -0.13 0.19 0.10 -0.04 1.87 1.99 2pg1A1 LYS 44 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.63 2pg1A1 LYS 44 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.31 2pg1A1 LYS 44 HG3 -0.04 0.22 0.08 -0.04 1.46 1.68 2pg1A1 LYS 44 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2pg1A1 LYS 44 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2pg1A1 LYS 44 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2pg1A1 LYS 44 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.81 2pg1A1 GLU 45 H -0.11 0.49 -0.17 -0.55 8.60 8.26 2pg1A1 GLU 45 HA -0.11 0.04 0.53 -0.75 4.29 4.00 2pg1A1 GLU 45 HB2 0.03 0.17 0.17 -0.04 2.09 2.41 2pg1A1 GLU 45 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.85 2pg1A1 GLU 45 HG2 -0.32 -0.04 0.02 -0.04 2.34 1.96 2pg1A1 GLU 45 HG3 -0.49 0.11 0.03 -0.04 2.34 1.95 2pg1A1 PHE 46 H 0.10 0.46 -0.19 -0.55 8.34 8.17 2pg1A1 PHE 46 HA -0.15 0.04 0.48 -0.75 4.62 4.24 2pg1A1 PHE 46 HB2 -0.78 0.08 -0.02 -0.04 3.15 2.39 2pg1A1 PHE 46 HB3 -2.44 0.03 -0.13 -0.04 3.06 0.48 2pg1A1 PHE 46 HD2 -1.56 0.01 -0.14 -0.04 7.28 5.55 2pg1A1 PHE 46 HE2 -0.41 0.02 -0.16 -0.04 7.38 6.79 2pg1A1 PHE 46 HZ -0.28 0.02 -0.17 -0.04 7.32 6.84 2pg1A1 ASP 47 H 0.04 0.34 -0.35 -0.55 8.40 7.89 2pg1A1 ASP 47 HA 0.35 0.21 0.09 -0.75 4.63 4.53 2pg1A1 ASP 47 HB2 0.06 0.10 0.11 -0.04 2.71 2.94 2pg1A1 ASP 47 HB3 0.07 -0.03 -0.05 -0.04 2.70 2.65 2pg1A1 LYS 48 H -0.02 0.21 -0.51 -0.55 8.42 7.56 2pg1A1 LYS 48 HA -0.02 0.08 0.51 -0.75 4.32 4.13 2pg1A1 LYS 48 HB2 -0.05 0.08 0.12 -0.04 1.87 1.98 2pg1A1 LYS 48 HB3 -0.08 0.07 0.22 -0.04 1.79 1.96 2pg1A1 LYS 48 HG2 -0.08 -0.00 -0.19 -0.04 1.46 1.14 2pg1A1 LYS 48 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.35 2pg1A1 LYS 48 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.59 2pg1A1 LYS 48 HD3 -0.08 0.00 0.00 -0.04 1.68 1.57 2pg1A1 LYS 48 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2pg1A1 LYS 48 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2pg1A1 LYS 49 H -0.17 0.68 0.11 -0.55 8.42 8.49 2pg1A1 LYS 49 HA -0.27 0.10 0.56 -0.75 4.32 3.95 2pg1A1 LYS 49 HB2 -0.30 -0.04 0.09 -0.04 1.87 1.59 2pg1A1 LYS 49 HB3 -0.50 0.08 0.07 -0.04 1.79 1.40 2pg1A1 LYS 49 HG2 -1.55 -0.00 -0.06 -0.04 1.46 -0.19 2pg1A1 LYS 49 HG3 -0.50 -0.02 0.10 -0.04 1.46 1.00 2pg1A1 LYS 49 HD2 -0.25 -0.00 -0.00 -0.04 1.69 1.39 2pg1A1 LYS 49 HD3 -0.34 0.00 -0.05 -0.04 1.68 1.25 2pg1A1 LYS 49 HE2 -0.28 -0.03 -0.03 -0.04 2.99 2.60 2pg1A1 LYS 49 HE3 -0.25 -0.00 -0.00 -0.04 2.99 2.70 2pg1A1 TYR 50 H -0.01 0.25 -0.46 -0.55 8.29 7.51 2pg1A1 TYR 50 HA 0.02 0.13 0.86 -0.75 4.56 4.82 2pg1A1 TYR 50 HB2 -0.00 0.15 0.04 -0.04 3.06 3.21 2pg1A1 TYR 50 HB3 0.30 -0.05 0.15 -0.04 2.98 3.34 2pg1A1 TYR 50 HD2 -0.55 -0.01 -0.04 -0.04 7.15 6.51 2pg1A1 TYR 50 HE2 -0.42 -0.05 -0.07 -0.04 6.85 6.27 2pg1A1 ASN 51 H 0.08 0.08 -0.37 -0.55 8.53 7.77 2pg1A1 ASN 51 HA 0.07 0.11 0.40 -0.75 4.76 4.59 2pg1A1 ASN 51 HB2 0.08 0.19 0.16 -0.04 2.88 3.27 2pg1A1 ASN 51 HB3 0.03 -0.02 0.13 -0.04 2.79 2.90 2pg1A1 ASN 51 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.84 2pg1A1 ASN 51 HD22 0.08 0.07 -0.19 -0.04 7.74 7.66 2pg1A1 PRO 52 HA 0.09 -0.09 0.53 -0.51 4.44 4.47 2pg1A1 PRO 52 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 2pg1A1 PRO 52 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2pg1A1 PRO 52 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 2pg1A1 PRO 52 HG3 0.05 0.05 0.09 -0.04 2.03 2.17 2pg1A1 PRO 52 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 2pg1A1 PRO 52 HD3 0.04 0.23 0.27 -0.04 3.65 4.15 2pg1A1 THR 53 H -0.25 0.03 -0.00 -0.55 8.28 7.51 2pg1A1 THR 53 HA -0.08 -0.01 0.46 -0.75 4.39 4.01 2pg1A1 THR 53 HB -0.15 0.01 0.04 -0.04 4.32 4.18 2pg1A1 THR 53 HG23 -0.16 0.03 -0.08 -0.04 1.22 0.97 2pg1A1 TRP 54 H 0.08 0.12 0.10 -0.55 7.97 7.73 2pg1A1 TRP 54 HA -0.39 0.22 0.89 -0.75 4.62 4.58 2pg1A1 TRP 54 HB2 -0.09 0.03 -0.02 -0.04 3.23 3.10 2pg1A1 TRP 54 HB3 -0.17 -0.02 -0.10 -0.04 3.23 2.90 2pg1A1 TRP 54 HD1 0.02 0.01 -0.44 -0.04 7.22 6.76 2pg1A1 TRP 54 HE1 0.10 0.27 -0.22 -0.04 10.20 10.31 2pg1A1 TRP 54 HE3 -0.14 0.03 -0.49 -0.04 7.59 6.95 2pg1A1 TRP 54 HZ2 0.14 0.03 -0.06 -0.04 7.44 7.52 2pg1A1 TRP 54 HZ3 0.03 0.13 -0.34 -0.04 7.13 6.91 2pg1A1 TRP 54 HH2 0.26 -0.05 -0.08 -0.04 7.19 7.27 2pg1A1 HIS 55 H -0.15 0.64 0.31 -0.55 8.41 8.66 2pg1A1 HIS 55 HA -0.10 0.09 0.81 -0.75 4.63 4.68 2pg1A1 HIS 55 HB2 -1.16 -0.03 0.07 -0.04 3.26 2.10 2pg1A1 HIS 55 HB3 -0.26 -0.02 -0.00 -0.04 3.20 2.87 2pg1A1 HIS 55 HD2 -0.62 -0.01 -0.11 -0.04 6.97 6.18 2pg1A1 HIS 55 HE1 -0.06 -0.05 -0.07 -0.04 7.75 7.53 2pg1A1 CYS 56 H 0.01 0.19 0.15 -0.55 8.50 8.31 2pg1A1 CYS 56 HA 0.02 0.50 1.24 -0.75 4.58 5.59 2pg1A1 CYS 56 HB2 -0.06 -0.03 -0.15 -0.04 2.97 2.69 2pg1A1 CYS 56 HB3 -0.03 -0.06 0.03 -0.04 2.97 2.87 2pg1A1 ILE 57 H 0.02 0.69 0.33 -0.55 8.25 8.75 2pg1A1 ILE 57 HA -0.12 0.15 0.94 -0.75 4.18 4.40 2pg1A1 ILE 57 HB -0.13 -0.05 0.13 -0.04 1.89 1.80 2pg1A1 ILE 57 HG12 0.10 0.02 -0.24 -0.04 1.49 1.33 2pg1A1 ILE 57 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 2pg1A1 ILE 57 HG23 -0.71 -0.00 -0.18 -0.04 0.93 -0.00 2pg1A1 ILE 57 HD13 -0.04 0.09 -0.19 -0.04 0.88 0.70 2pg1A1 VAL 58 H -0.10 0.17 0.06 -0.55 8.24 7.82 2pg1A1 VAL 58 HA 0.00 0.42 1.15 -0.75 4.13 4.95 2pg1A1 VAL 58 HB -0.03 -0.04 0.15 -0.04 2.12 2.15 2pg1A1 VAL 58 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2pg1A1 VAL 58 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 2pg1A1 GLY 59 H 0.28 0.62 0.28 -0.55 8.43 9.07 2pg1A1 GLY 59 HA2 0.10 0.13 0.74 -0.51 4.01 4.46 2pg1A1 GLY 59 HA3 0.24 -0.02 0.27 -0.51 4.01 3.99 2pg1A1 ARG 60 H 0.17 0.11 0.20 -0.55 8.46 8.39 2pg1A1 ARG 60 HA 0.10 0.30 1.06 -0.75 4.34 5.04 2pg1A1 ARG 60 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 2pg1A1 ARG 60 HB3 0.05 0.05 0.14 -0.04 1.80 2.00 2pg1A1 ARG 60 HG2 0.04 0.12 -0.11 -0.04 1.67 1.68 2pg1A1 ARG 60 HG3 0.06 -0.07 -0.28 -0.04 1.67 1.33 2pg1A1 ARG 60 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2pg1A1 ARG 60 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2pg1A1 ASN 61 H 0.26 -0.02 -0.02 -0.55 8.53 8.20 2pg1A1 ASN 61 HA 0.03 0.14 0.59 -0.75 4.76 4.76 2pg1A1 ASN 61 HB2 0.06 0.17 -0.12 -0.04 2.88 2.95 2pg1A1 ASN 61 HB3 0.09 -0.08 0.05 -0.04 2.79 2.82 2pg1A1 ASN 61 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2pg1A1 ASN 61 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 2pg1A1 PHE 62 H -0.18 0.32 0.07 -0.55 8.34 8.00 2pg1A1 PHE 62 HA 0.04 0.08 0.44 -0.75 4.62 4.42 2pg1A1 PHE 62 HB2 0.03 0.06 0.05 -0.04 3.15 3.26 2pg1A1 PHE 62 HB3 0.04 0.12 -0.19 -0.04 3.06 2.99 2pg1A1 PHE 62 HD2 0.04 -0.08 -0.47 -0.04 7.28 6.73 2pg1A1 PHE 62 HE2 0.03 -0.02 -0.17 -0.04 7.38 7.18 2pg1A1 PHE 62 HZ 0.15 0.06 -0.25 -0.04 7.32 7.24 2pg1A1 GLY 63 H 0.20 0.23 0.18 -0.55 8.43 8.49 2pg1A1 GLY 63 HA2 -0.01 0.20 0.91 -0.51 4.01 4.60 2pg1A1 GLY 63 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 2pg1A1 SER 64 H 0.04 0.29 0.17 -0.55 8.46 8.41 2pg1A1 SER 64 HA 0.11 0.16 0.64 -0.75 4.49 4.65 2pg1A1 SER 64 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.96 2pg1A1 SER 64 HB3 0.22 0.03 -0.39 -0.04 3.93 3.76 2pg1A1 TYR 65 H 0.11 0.24 -0.05 -0.55 8.29 8.04 2pg1A1 TYR 65 HA -0.05 0.11 0.62 -0.75 4.56 4.49 2pg1A1 TYR 65 HB2 -0.02 0.03 -0.19 -0.04 3.06 2.84 2pg1A1 TYR 65 HB3 -0.02 -0.01 0.12 -0.04 2.98 3.02 2pg1A1 TYR 65 HD2 -0.03 0.01 0.04 -0.04 7.15 7.12 2pg1A1 TYR 65 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2pg1A1 VAL 66 H -0.18 0.18 0.06 -0.55 8.24 7.75 2pg1A1 VAL 66 HA -0.22 0.22 0.95 -0.75 4.13 4.33 2pg1A1 VAL 66 HB -0.63 0.10 0.04 -0.04 2.12 1.59 2pg1A1 VAL 66 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.59 2pg1A1 VAL 66 HG23 -0.70 -0.01 -0.25 -0.04 0.95 -0.04 2pg1A1 THR 67 H -0.15 0.20 0.16 -0.55 8.28 7.94 2pg1A1 THR 67 HA -0.19 0.16 0.86 -0.75 4.39 4.47 2pg1A1 THR 67 HB -0.05 0.00 0.05 -0.04 4.32 4.29 2pg1A1 THR 67 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.05 2pg1A1 HIS 68 H -0.25 0.21 0.16 -0.55 8.41 7.99 2pg1A1 HIS 68 HA 0.15 0.21 0.76 -0.75 4.63 4.99 2pg1A1 HIS 68 HB2 0.28 0.19 0.23 -0.04 3.26 3.93 2pg1A1 HIS 68 HB3 0.22 -0.06 -0.31 -0.04 3.20 3.01 2pg1A1 HIS 68 HD2 -0.25 0.00 -0.19 -0.04 6.97 6.49 2pg1A1 HIS 68 HE1 0.01 -0.13 -0.16 -0.04 7.75 7.42 2pg1A1 GLU 69 H 0.18 0.53 0.33 -0.55 8.60 9.10 2pg1A1 GLU 69 HA 0.01 0.03 0.63 -0.75 4.29 4.20 2pg1A1 GLU 69 HB2 0.13 0.04 0.12 -0.04 2.09 2.34 2pg1A1 GLU 69 HB3 0.14 0.02 0.08 -0.04 1.99 2.19 2pg1A1 GLU 69 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 2pg1A1 GLU 69 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 2pg1A1 THR 70 H 0.03 0.08 0.18 -0.55 8.28 8.02 2pg1A1 THR 70 HA 0.08 0.05 0.31 -0.75 4.39 4.08 2pg1A1 THR 70 HB 0.02 0.02 -0.05 -0.04 4.32 4.27 2pg1A1 THR 70 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 2pg1A1 ARG 71 H 0.09 0.10 0.15 -0.55 8.46 8.24 2pg1A1 ARG 71 HA 0.00 0.02 0.24 -0.75 4.34 3.85 2pg1A1 ARG 71 HB2 -0.29 0.26 -0.16 -0.04 1.90 1.67 2pg1A1 ARG 71 HB3 -0.19 -0.13 0.18 -0.04 1.80 1.61 2pg1A1 ARG 71 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.54 2pg1A1 ARG 71 HG3 -0.02 -0.10 -0.19 -0.04 1.67 1.32 2pg1A1 ARG 71 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 2pg1A1 ARG 71 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2pg1A1 HIS 72 H 0.23 0.31 -0.65 -0.55 8.41 7.75 2pg1A1 HIS 72 HA 0.30 0.14 1.03 -0.75 4.63 5.35 2pg1A1 HIS 72 HB2 -0.01 0.08 0.17 -0.04 3.26 3.46 2pg1A1 HIS 72 HB3 -0.42 -0.11 0.20 -0.04 3.20 2.82 2pg1A1 HIS 72 HD2 0.43 -0.03 0.02 -0.04 6.97 7.35 2pg1A1 HIS 72 HE1 0.05 -0.07 -0.03 -0.04 7.75 7.66 2pg1A1 PHE 73 H 0.24 0.45 -0.07 -0.55 8.34 8.42 2pg1A1 PHE 73 HA 0.13 0.16 0.72 -0.75 4.62 4.87 2pg1A1 PHE 73 HB2 -1.27 0.10 -0.18 -0.04 3.15 1.76 2pg1A1 PHE 73 HB3 -0.44 -0.05 -0.12 -0.04 3.06 2.41 2pg1A1 PHE 73 HD2 -0.20 -0.06 -0.36 -0.04 7.28 6.63 2pg1A1 PHE 73 HE2 -0.06 0.04 -0.20 -0.04 7.38 7.12 2pg1A1 PHE 73 HZ -0.06 -0.00 -0.13 -0.04 7.32 7.09 2pg1A1 ILE 74 H -0.93 0.28 0.08 -0.55 8.25 7.13 2pg1A1 ILE 74 HA 0.05 0.03 0.62 -0.75 4.18 4.12 2pg1A1 ILE 74 HB -0.00 0.09 -0.15 -0.04 1.89 1.79 2pg1A1 ILE 74 HG12 0.08 -0.02 -0.25 -0.04 1.49 1.26 2pg1A1 ILE 74 HG13 0.00 -0.06 0.00 -0.04 1.21 1.12 2pg1A1 ILE 74 HG23 -0.06 0.07 -0.06 -0.04 0.93 0.83 2pg1A1 ILE 74 HD13 -0.41 -0.01 -0.07 -0.04 0.88 0.34 2pg1A1 TYR 75 H 0.17 0.53 0.17 -0.55 8.29 8.60 2pg1A1 TYR 75 HA -0.07 0.38 1.07 -0.75 4.56 5.19 2pg1A1 TYR 75 HB2 -0.05 -0.03 -0.03 -0.04 3.06 2.91 2pg1A1 TYR 75 HB3 0.12 -0.05 0.29 -0.04 2.98 3.30 2pg1A1 TYR 75 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.08 2pg1A1 TYR 75 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.61 2pg1A1 PHE 76 H 0.21 0.40 0.18 -0.55 8.34 8.57 2pg1A1 PHE 76 HA -0.19 0.04 1.24 -0.75 4.62 4.96 2pg1A1 PHE 76 HB2 -0.05 0.06 -0.18 -0.04 3.15 2.94 2pg1A1 PHE 76 HB3 -0.06 -0.10 -0.11 -0.04 3.06 2.75 2pg1A1 PHE 76 HD2 -0.08 -0.00 -0.15 -0.04 7.28 7.00 2pg1A1 PHE 76 HE2 -0.08 0.02 -0.15 -0.04 7.38 7.13 2pg1A1 PHE 76 HZ -0.07 0.06 -0.25 -0.04 7.32 7.01 2pg1A1 TYR 77 H 0.12 0.63 0.41 -0.55 8.29 8.90 2pg1A1 TYR 77 HA -0.34 0.16 0.94 -0.75 4.56 4.57 2pg1A1 TYR 77 HB2 -0.09 -0.07 0.17 -0.04 3.06 3.03 2pg1A1 TYR 77 HB3 -0.12 0.22 -0.06 -0.04 2.98 2.98 2pg1A1 TYR 77 HD2 -0.14 0.09 -0.09 -0.04 7.15 6.96 2pg1A1 TYR 77 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.67 2pg1A1 LEU 78 H -0.09 0.82 0.11 -0.55 8.37 8.66 2pg1A1 LEU 78 HA 0.04 0.19 0.87 -0.75 4.35 4.69 2pg1A1 LEU 78 HB2 -0.20 -0.04 -0.12 -0.04 1.64 1.24 2pg1A1 LEU 78 HB3 -0.05 -0.04 0.13 -0.04 1.64 1.64 2pg1A1 LEU 78 HG 0.15 -0.05 -0.06 -0.04 1.64 1.63 2pg1A1 LEU 78 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 2pg1A1 LEU 78 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 2pg1A1 GLY 79 H 0.03 0.43 0.09 -0.55 8.43 8.43 2pg1A1 GLY 79 HA2 0.00 0.08 0.35 -0.51 4.01 3.93 2pg1A1 GLY 79 HA3 0.01 0.03 0.67 -0.51 4.01 4.20 2pg1A1 GLN 80 H 0.01 0.14 0.22 -0.55 8.47 8.29 2pg1A1 GLN 80 HA -0.00 0.13 0.54 -0.75 4.36 4.27 2pg1A1 GLN 80 HB2 0.01 0.00 0.01 -0.04 2.15 2.14 2pg1A1 GLN 80 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2pg1A1 GLN 80 HG2 -0.00 0.01 0.05 -0.04 2.40 2.41 2pg1A1 GLN 80 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 2pg1A1 GLN 80 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 2pg1A1 GLN 80 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2pg1A1 VAL 81 H 0.01 0.20 -0.15 -0.55 8.24 7.76 2pg1A1 VAL 81 HA 0.04 0.13 0.61 -0.75 4.13 4.16 2pg1A1 VAL 81 HB -0.04 0.10 0.06 -0.04 2.12 2.20 2pg1A1 VAL 81 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 2pg1A1 VAL 81 HG23 0.01 -0.02 0.03 -0.04 0.95 0.92 2pg1A1 ALA 82 H 0.05 0.80 0.41 -0.55 8.40 9.11 2pg1A1 ALA 82 HA -0.49 0.13 0.92 -0.75 4.34 4.15 2pg1A1 ALA 82 HB3 -0.24 -0.01 -0.02 -0.04 1.41 1.09 2pg1A1 ILE 83 H -0.68 0.58 0.23 -0.55 8.25 7.83 2pg1A1 ILE 83 HA -0.08 0.24 1.16 -0.75 4.18 4.74 2pg1A1 ILE 83 HB -1.25 0.05 0.11 -0.04 1.89 0.76 2pg1A1 ILE 83 HG12 -0.31 -0.01 -0.14 -0.04 1.49 0.98 2pg1A1 ILE 83 HG13 -0.20 0.01 -0.22 -0.04 1.21 0.75 2pg1A1 ILE 83 HG23 -0.03 -0.02 -0.28 -0.04 0.93 0.56 2pg1A1 ILE 83 HD13 -0.51 -0.06 -0.31 -0.04 0.88 -0.05 2pg1A1 LEU 84 H 0.10 0.59 0.28 -0.55 8.37 8.79 2pg1A1 LEU 84 HA 0.20 0.22 0.99 -0.75 4.35 5.00 2pg1A1 LEU 84 HB2 0.43 0.01 -0.03 -0.04 1.64 2.00 2pg1A1 LEU 84 HB3 0.21 -0.02 0.22 -0.04 1.64 2.01 2pg1A1 LEU 84 HG 0.36 -0.02 -0.22 -0.04 1.64 1.72 2pg1A1 LEU 84 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2pg1A1 LEU 84 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 2pg1A1 LEU 85 H 0.00 0.58 0.19 -0.55 8.37 8.59 2pg1A1 LEU 85 HA 0.06 0.37 1.09 -0.75 4.35 5.12 2pg1A1 LEU 85 HB2 -0.10 -0.05 -0.19 -0.04 1.64 1.26 2pg1A1 LEU 85 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 2pg1A1 LEU 85 HG -0.34 0.00 -0.28 -0.04 1.64 0.98 2pg1A1 LEU 85 HD13 -0.28 0.04 -0.23 -0.04 0.93 0.42 2pg1A1 LEU 85 HD23 -1.45 -0.01 -0.15 -0.04 0.89 -0.76 2pg1A1 PHE 86 H 0.06 0.45 0.24 -0.55 8.34 8.54 2pg1A1 PHE 86 HA 0.27 0.25 1.02 -0.75 4.62 5.40 2pg1A1 PHE 86 HB2 0.18 0.13 0.17 -0.04 3.15 3.59 2pg1A1 PHE 86 HB3 -0.01 -0.14 -0.07 -0.04 3.06 2.80 2pg1A1 PHE 86 HD2 0.13 0.03 -0.22 -0.04 7.28 7.17 2pg1A1 PHE 86 HE2 0.10 0.03 -0.10 -0.04 7.38 7.36 2pg1A1 PHE 86 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 2pg1A1 LYS 87 H -0.03 0.63 0.37 -0.55 8.42 8.83 2pg1A1 LYS 87 HA -0.76 0.22 1.10 -0.75 4.32 4.13 2pg1A1 LYS 87 HB2 -3.10 0.00 -0.07 -0.04 1.87 -1.34 2pg1A1 LYS 87 HB3 -0.78 -0.01 0.19 -0.04 1.79 1.15 2pg1A1 LYS 87 HG2 -0.56 -0.17 -0.17 -0.04 1.46 0.52 2pg1A1 LYS 87 HG3 -1.00 0.10 -0.20 -0.04 1.46 0.32 2pg1A1 LYS 87 HD2 -1.30 0.12 -0.19 -0.04 1.69 0.28 2pg1A1 LYS 87 HD3 -1.18 -0.06 -0.05 -0.04 1.68 0.35 2pg1A1 LYS 87 HE2 -0.38 -0.19 -0.00 -0.04 2.99 2.38 2pg1A1 LYS 87 HE3 -0.38 0.09 -0.21 -0.04 2.99 2.45 2pg1A1 SER 88 H -0.30 0.59 0.13 -0.55 8.46 8.34 2pg1A1 SER 88 HA 0.02 -0.01 0.62 -0.75 4.49 4.37 2pg1A1 SER 88 HB2 0.38 0.18 -0.01 -0.04 3.95 4.46 2pg1A1 SER 88 HB3 0.33 -0.04 0.09 -0.04 3.93 4.27 2pg1A1 GLY 89 H -0.10 0.10 0.03 -0.55 8.43 7.91 2pg1A1 GLY 89 HA2 -0.08 0.05 0.28 -0.51 4.01 3.75 2pg1A1 GLY 89 HA3 -0.07 0.08 0.21 -0.51 4.01 3.72