============================================================================= 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. TRP 2 1.040 26.068 51.884 31.194 -99.200 -91.000 TRP6 2 1.020 24.723 53.763 31.673 -99.200 -91.000 TYR 5 0.840 27.253 57.837 33.520 -99.200 -91.000 TYR 23 0.840 13.208 50.696 34.659 -99.200 -91.000 TRP 30 1.040 22.367 48.088 32.395 -99.200 -91.000 TRP6 30 1.020 21.417 49.990 31.368 -99.200 -91.000 PHE 38 1.000 22.916 50.173 46.583 -99.200 -91.000 PHE 57 1.000 7.808 49.527 47.439 -99.200 -91.000 TYR 58 0.840 4.259 53.507 51.896 -99.200 -91.000 PHE 82 1.000 13.086 61.997 38.017 -99.200 -91.000 PHE 97 1.000 25.676 52.493 56.802 -99.200 -91.000 HIS 118 0.900 23.243 66.616 54.440 -99.200 -91.000 TYR 127 0.840 17.246 66.653 40.732 -99.200 -91.000 HIS 132 0.900 24.746 63.165 32.257 -99.200 -91.000 TYR 138 0.840 21.712 55.617 27.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cf0B1 GLY 2 HA2 -0.11 -0.05 0.25 -0.51 4.01 3.60 1cf0B1 GLY 2 HA3 -0.05 -0.03 0.16 -0.51 4.01 3.57 1cf0B1 TRP 3 H 0.16 0.18 0.12 -0.55 7.97 7.89 1cf0B1 TRP 3 HA 0.11 0.17 0.58 -0.75 4.62 4.73 1cf0B1 TRP 3 HB2 0.05 0.11 0.06 -0.04 3.23 3.41 1cf0B1 TRP 3 HB3 0.10 -0.04 -0.06 -0.04 3.23 3.19 1cf0B1 TRP 3 HD1 -0.17 0.04 0.04 -0.04 7.22 7.08 1cf0B1 TRP 3 HE1 -0.50 0.04 -0.02 -0.04 10.20 9.68 1cf0B1 TRP 3 HE3 -0.36 -0.09 0.01 -0.04 7.59 7.11 1cf0B1 TRP 3 HZ2 -0.10 0.04 -0.05 -0.04 7.44 7.28 1cf0B1 TRP 3 HZ3 -0.68 -0.01 -0.05 -0.04 7.13 6.35 1cf0B1 TRP 3 HH2 -0.29 0.02 -0.06 -0.04 7.19 6.81 1cf0B1 ASN 4 H 0.20 0.17 -0.03 -0.55 8.53 8.32 1cf0B1 ASN 4 HA 0.18 0.08 0.47 -0.75 4.76 4.74 1cf0B1 ASN 4 HB2 0.09 0.02 0.08 -0.04 2.88 3.04 1cf0B1 ASN 4 HB3 0.08 0.04 0.07 -0.04 2.79 2.94 1cf0B1 ASN 4 HD21 0.09 0.03 0.11 -0.04 7.03 7.22 1cf0B1 ASN 4 HD22 0.09 0.01 0.11 -0.04 7.74 7.91 1cf0B1 ALA 5 H 0.13 0.24 -0.55 -0.55 8.40 7.68 1cf0B1 ALA 5 HA 0.03 0.06 0.40 -0.75 4.34 4.07 1cf0B1 ALA 5 HB3 -0.02 0.08 0.01 -0.04 1.41 1.45 1cf0B1 TYR 6 H 0.39 0.35 -0.29 -0.55 8.29 8.19 1cf0B1 TYR 6 HA 0.03 0.09 0.53 -0.75 4.56 4.46 1cf0B1 TYR 6 HB2 0.30 0.22 0.14 -0.04 3.06 3.68 1cf0B1 TYR 6 HB3 0.18 -0.03 -0.08 -0.04 2.98 3.02 1cf0B1 TYR 6 HD2 0.04 0.03 0.03 -0.04 7.15 7.21 1cf0B1 TYR 6 HE2 -0.15 0.05 -0.05 -0.04 6.85 6.66 1cf0B1 ILE 7 H 0.23 0.24 -0.31 -0.55 8.25 7.86 1cf0B1 ILE 7 HA 0.13 0.02 0.27 -0.75 4.18 3.84 1cf0B1 ILE 7 HB 0.11 0.24 0.13 -0.04 1.89 2.33 1cf0B1 ILE 7 HG12 0.21 0.16 -0.02 -0.04 1.49 1.81 1cf0B1 ILE 7 HG13 0.13 -0.04 -0.16 -0.04 1.21 1.10 1cf0B1 ILE 7 HG23 0.08 0.02 -0.23 -0.04 0.93 0.75 1cf0B1 ILE 7 HD13 0.12 0.02 -0.38 -0.04 0.88 0.60 1cf0B1 ASP 8 H 0.07 0.42 -0.16 -0.55 8.40 8.18 1cf0B1 ASP 8 HA 0.02 0.04 0.25 -0.75 4.63 4.19 1cf0B1 ASP 8 HB2 0.01 0.05 0.11 -0.04 2.71 2.83 1cf0B1 ASP 8 HB3 0.00 0.00 -0.04 -0.04 2.70 2.62 1cf0B1 ASN 9 H -0.01 0.46 -0.30 -0.55 8.53 8.13 1cf0B1 ASN 9 HA -0.04 0.02 0.43 -0.75 4.76 4.41 1cf0B1 ASN 9 HB2 -0.13 0.03 0.13 -0.04 2.88 2.87 1cf0B1 ASN 9 HB3 -0.09 0.07 0.19 -0.04 2.79 2.92 1cf0B1 ASN 9 HD21 -0.08 -0.02 -0.03 -0.04 7.03 6.85 1cf0B1 ASN 9 HD22 -0.08 -0.01 0.04 -0.04 7.74 7.64 1cf0B1 LEU 10 H 0.04 0.52 -0.26 -0.55 8.37 8.13 1cf0B1 LEU 10 HA 0.02 0.01 0.37 -0.75 4.35 4.00 1cf0B1 LEU 10 HB2 0.07 0.13 0.11 -0.04 1.64 1.90 1cf0B1 LEU 10 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.53 1cf0B1 LEU 10 HG 0.09 0.08 0.02 -0.04 1.64 1.80 1cf0B1 LEU 10 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 1cf0B1 LEU 10 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.83 1cf0B1 MET 11 H 0.03 0.47 -0.25 -0.55 8.47 8.17 1cf0B1 MET 11 HA 0.01 0.00 0.53 -0.75 4.52 4.31 1cf0B1 MET 11 HB2 0.02 0.08 0.01 -0.04 2.15 2.22 1cf0B1 MET 11 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1cf0B1 MET 11 HG2 0.04 0.06 -0.12 -0.04 2.63 2.56 1cf0B1 MET 11 HG3 0.02 -0.05 -0.15 -0.04 2.56 2.34 1cf0B1 MET 11 HE3 -0.02 0.06 -0.22 -0.04 2.10 1.87 1cf0B1 ALA 12 H 0.00 0.37 -0.37 -0.55 8.40 7.85 1cf0B1 ALA 12 HA -0.00 0.06 0.33 -0.75 4.34 3.97 1cf0B1 ALA 12 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1cf0B1 ASP 13 H 0.00 0.16 -0.09 -0.55 8.40 7.92 1cf0B1 ASP 13 HA 0.00 0.16 0.52 -0.75 4.63 4.55 1cf0B1 ASP 13 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 1cf0B1 ASP 13 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 1cf0B1 GLY 14 H 0.00 0.26 -0.42 -0.55 8.43 7.73 1cf0B1 GLY 14 HA2 -0.00 0.14 0.31 -0.51 4.01 3.94 1cf0B1 GLY 14 HA3 0.00 0.14 0.49 -0.51 4.01 4.14 1cf0B1 THR 15 H 0.00 0.04 -0.32 -0.55 8.28 7.45 1cf0B1 THR 15 HA 0.01 0.15 0.54 -0.75 4.39 4.34 1cf0B1 THR 15 HB 0.00 -0.08 0.04 -0.04 4.32 4.24 1cf0B1 THR 15 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1cf0B1 CYS 16 H -0.00 0.06 -0.16 -0.55 8.50 7.85 1cf0B1 CYS 16 HA -0.03 0.16 1.05 -0.75 4.58 5.02 1cf0B1 CYS 16 HB2 0.00 0.06 0.02 -0.04 2.97 3.01 1cf0B1 CYS 16 HB3 -0.00 0.03 0.06 -0.04 2.97 3.01 1cf0B1 GLN 17 H -0.11 0.55 0.24 -0.55 8.47 8.60 1cf0B1 GLN 17 HA -0.09 0.27 0.96 -0.75 4.36 4.75 1cf0B1 GLN 17 HB2 -0.19 -0.02 0.10 -0.04 2.15 2.00 1cf0B1 GLN 17 HB3 -0.17 -0.00 -0.07 -0.04 2.02 1.74 1cf0B1 GLN 17 HG2 -0.33 0.18 -0.27 -0.04 2.40 1.94 1cf0B1 GLN 17 HG3 -0.32 -0.07 -0.20 -0.04 2.39 1.75 1cf0B1 GLN 17 HE21 -1.77 -0.04 -0.05 -0.04 6.97 5.08 1cf0B1 GLN 17 HE22 -1.27 0.23 0.01 -0.04 7.69 6.62 1cf0B1 ASP 18 H -0.11 0.28 0.27 -0.55 8.40 8.30 1cf0B1 ASP 18 HA -0.12 0.15 0.68 -0.75 4.63 4.59 1cf0B1 ASP 18 HB2 -0.40 0.10 -0.21 -0.04 2.71 2.16 1cf0B1 ASP 18 HB3 -0.72 -0.03 0.00 -0.04 2.70 1.91 1cf0B1 ALA 19 H 0.09 0.17 0.19 -0.55 8.40 8.30 1cf0B1 ALA 19 HA 0.30 0.35 0.67 -0.75 4.34 4.92 1cf0B1 ALA 19 HB3 0.09 0.04 -0.06 -0.04 1.41 1.44 1cf0B1 ALA 20 H 0.06 0.57 0.38 -0.55 8.40 8.87 1cf0B1 ALA 20 HA 0.06 0.22 0.73 -0.75 4.34 4.60 1cf0B1 ALA 20 HB3 -0.00 -0.03 -0.05 -0.04 1.41 1.29 1cf0B1 ILE 21 H -0.06 0.78 0.32 -0.55 8.25 8.74 1cf0B1 ILE 21 HA -0.23 0.30 0.95 -0.75 4.18 4.44 1cf0B1 ILE 21 HB -0.10 -0.06 0.16 -0.04 1.89 1.84 1cf0B1 ILE 21 HG12 -0.06 0.08 0.09 -0.04 1.49 1.57 1cf0B1 ILE 21 HG13 0.04 -0.08 -0.43 -0.04 1.21 0.71 1cf0B1 ILE 21 HG23 -0.71 -0.00 -0.04 -0.04 0.93 0.14 1cf0B1 ILE 21 HD13 0.21 0.01 -0.07 -0.04 0.88 0.99 1cf0B1 VAL 22 H -0.38 0.72 0.31 -0.55 8.24 8.34 1cf0B1 VAL 22 HA -0.53 0.12 1.07 -0.75 4.13 4.03 1cf0B1 VAL 22 HB -0.27 -0.03 0.04 -0.04 2.12 1.82 1cf0B1 VAL 22 HG13 -0.19 0.01 -0.33 -0.04 0.97 0.42 1cf0B1 VAL 22 HG23 -0.20 -0.02 -0.22 -0.04 0.95 0.47 1cf0B1 GLY 23 H -0.93 0.64 0.33 -0.55 8.43 7.92 1cf0B1 GLY 23 HA2 -0.98 0.26 1.02 -0.51 4.01 3.80 1cf0B1 GLY 23 HA3 -0.88 0.07 0.42 -0.51 4.01 3.10 1cf0B1 TYR 24 H -0.34 0.22 0.04 -0.55 8.29 7.66 1cf0B1 TYR 24 HA -0.12 0.11 0.73 -0.75 4.56 4.52 1cf0B1 TYR 24 HB2 -0.09 0.02 -0.10 -0.04 3.06 2.85 1cf0B1 TYR 24 HB3 -0.16 -0.06 -0.18 -0.04 2.98 2.54 1cf0B1 TYR 24 HD2 -0.14 -0.04 -0.34 -0.04 7.15 6.59 1cf0B1 TYR 24 HE2 -0.08 0.01 -0.26 -0.04 6.85 6.47 1cf0B1 LYS 25 H -0.62 0.05 -0.03 -0.55 8.42 7.27 1cf0B1 LYS 25 HA -0.14 0.08 0.40 -0.75 4.32 3.90 1cf0B1 LYS 25 HB2 -0.18 -0.01 0.00 -0.04 1.87 1.64 1cf0B1 LYS 25 HB3 -0.13 -0.04 0.05 -0.04 1.79 1.63 1cf0B1 LYS 25 HG2 -1.03 -0.06 0.06 -0.04 1.46 0.38 1cf0B1 LYS 25 HG3 -0.31 0.02 0.11 -0.04 1.46 1.24 1cf0B1 LYS 25 HD2 -0.14 -0.02 0.01 -0.04 1.69 1.50 1cf0B1 LYS 25 HD3 -0.15 0.15 0.06 -0.04 1.68 1.70 1cf0B1 LYS 25 HE2 -0.08 -0.06 0.04 -0.04 2.99 2.85 1cf0B1 LYS 25 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 1cf0B1 ASP 26 H -0.03 0.07 0.09 -0.55 8.40 7.98 1cf0B1 ASP 26 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 1cf0B1 ASP 26 HB2 0.01 0.11 -0.20 -0.04 2.71 2.59 1cf0B1 ASP 26 HB3 0.01 -0.00 0.12 -0.04 2.70 2.78 1cf0B1 SER 27 H 0.03 0.10 0.13 -0.55 8.46 8.17 1cf0B1 SER 27 HA 0.02 0.17 0.83 -0.75 4.49 4.76 1cf0B1 SER 27 HB2 0.02 -0.08 0.02 -0.04 3.95 3.87 1cf0B1 SER 27 HB3 0.04 -0.02 0.14 -0.04 3.93 4.05 1cf0B1 PRO 28 HA -0.02 0.53 0.56 -0.51 4.44 5.00 1cf0B1 PRO 28 HB2 0.00 -0.17 0.10 -0.04 2.28 2.17 1cf0B1 PRO 28 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.93 1cf0B1 PRO 28 HG2 0.02 -0.04 0.06 -0.04 2.03 2.02 1cf0B1 PRO 28 HG3 0.03 0.31 -0.01 -0.04 2.03 2.31 1cf0B1 PRO 28 HD2 0.01 -0.05 0.20 -0.04 3.68 3.81 1cf0B1 PRO 28 HD3 0.02 0.55 0.18 -0.04 3.65 4.36 1cf0B1 SER 29 H -0.06 0.47 0.35 -0.55 8.46 8.67 1cf0B1 SER 29 HA 0.01 0.04 0.48 -0.75 4.49 4.26 1cf0B1 SER 29 HB2 0.09 -0.02 0.08 -0.04 3.95 4.05 1cf0B1 SER 29 HB3 0.07 0.15 -0.18 -0.04 3.93 3.93 1cf0B1 VAL 30 H 0.02 0.20 0.12 -0.55 8.24 8.04 1cf0B1 VAL 30 HA -0.10 0.02 0.66 -0.75 4.13 3.96 1cf0B1 VAL 30 HB 0.04 0.03 0.14 -0.04 2.12 2.29 1cf0B1 VAL 30 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1cf0B1 VAL 30 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1cf0B1 TRP 31 H -0.10 0.48 0.49 -0.55 7.97 8.29 1cf0B1 TRP 31 HA -0.13 0.10 0.63 -0.75 4.62 4.46 1cf0B1 TRP 31 HB2 -0.61 0.04 0.08 -0.04 3.23 2.69 1cf0B1 TRP 31 HB3 -0.71 -0.07 0.03 -0.04 3.23 2.44 1cf0B1 TRP 31 HD1 -0.14 0.02 -0.33 -0.04 7.22 6.73 1cf0B1 TRP 31 HE1 -0.11 0.08 0.03 -0.04 10.20 10.15 1cf0B1 TRP 31 HE3 -2.41 -0.04 -0.08 -0.04 7.59 5.02 1cf0B1 TRP 31 HZ2 -0.10 0.02 0.02 -0.04 7.44 7.34 1cf0B1 TRP 31 HZ3 -0.18 -0.00 -0.10 -0.04 7.13 6.81 1cf0B1 TRP 31 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.12 1cf0B1 ALA 32 H 0.04 0.43 0.22 -0.55 8.40 8.54 1cf0B1 ALA 32 HA 0.11 0.11 0.37 -0.75 4.34 4.18 1cf0B1 ALA 32 HB3 0.20 0.02 -0.11 -0.04 1.41 1.48 1cf0B1 ALA 33 H 0.08 0.31 0.17 -0.55 8.40 8.41 1cf0B1 ALA 33 HA 0.09 0.29 0.65 -0.75 4.34 4.62 1cf0B1 ALA 33 HB3 0.07 -0.02 -0.08 -0.04 1.41 1.34 1cf0B1 VAL 34 H 0.06 0.09 0.17 -0.55 8.24 8.01 1cf0B1 VAL 34 HA 0.03 0.22 0.81 -0.75 4.13 4.44 1cf0B1 VAL 34 HB -0.02 -0.18 0.21 -0.04 2.12 2.09 1cf0B1 VAL 34 HG13 -0.02 0.09 -0.06 -0.04 0.97 0.93 1cf0B1 VAL 34 HG23 0.03 0.04 -0.02 -0.04 0.95 0.95 1cf0B1 PRO 35 HA 0.01 -0.02 0.43 -0.51 4.44 4.35 1cf0B1 PRO 35 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1cf0B1 PRO 35 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1cf0B1 PRO 35 HG2 0.02 0.04 0.09 -0.04 2.03 2.15 1cf0B1 PRO 35 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 1cf0B1 PRO 35 HD2 0.02 0.11 0.21 -0.04 3.68 3.97 1cf0B1 PRO 35 HD3 0.03 0.29 0.36 -0.04 3.65 4.29 1cf0B1 GLY 36 H 0.00 0.12 0.17 -0.55 8.43 8.18 1cf0B1 GLY 36 HA2 -0.01 0.01 0.36 -0.51 4.01 3.87 1cf0B1 GLY 36 HA3 -0.01 0.11 0.50 -0.51 4.01 4.10 1cf0B1 LYS 37 H -0.02 0.16 -0.23 -0.55 8.42 7.78 1cf0B1 LYS 37 HA -0.08 0.27 0.88 -0.75 4.32 4.63 1cf0B1 LYS 37 HB2 -0.06 0.24 0.09 -0.04 1.87 2.09 1cf0B1 LYS 37 HB3 -0.17 -0.45 0.24 -0.04 1.79 1.38 1cf0B1 LYS 37 HG2 -0.07 0.09 -0.21 -0.04 1.46 1.23 1cf0B1 LYS 37 HG3 -0.11 0.10 0.11 -0.04 1.46 1.53 1cf0B1 LYS 37 HD2 -0.19 0.00 0.01 -0.04 1.69 1.47 1cf0B1 LYS 37 HD3 -0.14 -0.07 0.12 -0.04 1.68 1.54 1cf0B1 LYS 37 HE2 -0.08 0.09 0.02 -0.04 2.99 2.98 1cf0B1 LYS 37 HE3 -0.10 0.06 0.03 -0.04 2.99 2.94 1cf0B1 THR 38 H -0.21 0.08 0.13 -0.55 8.28 7.73 1cf0B1 THR 38 HA -0.04 0.29 0.68 -0.75 4.39 4.56 1cf0B1 THR 38 HB -0.37 -0.12 0.13 -0.04 4.32 3.92 1cf0B1 THR 38 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 1cf0B1 PHE 39 H -0.28 0.10 0.05 -0.55 8.34 7.66 1cf0B1 PHE 39 HA -0.03 0.05 0.17 -0.75 4.62 4.05 1cf0B1 PHE 39 HB2 -0.03 -0.02 -0.07 -0.04 3.15 2.99 1cf0B1 PHE 39 HB3 -0.04 0.04 -0.11 -0.04 3.06 2.92 1cf0B1 PHE 39 HD2 -0.03 -0.04 -0.27 -0.04 7.28 6.90 1cf0B1 PHE 39 HE2 -0.03 0.04 -0.42 -0.04 7.38 6.93 1cf0B1 PHE 39 HZ -0.03 0.08 -0.32 -0.04 7.32 7.02 1cf0B1 VAL 40 H 0.08 0.08 -0.62 -0.55 8.24 7.22 1cf0B1 VAL 40 HA 0.06 0.03 0.26 -0.75 4.13 3.73 1cf0B1 VAL 40 HB 0.04 0.00 -0.13 -0.04 2.12 2.00 1cf0B1 VAL 40 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.74 1cf0B1 VAL 40 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.86 1cf0B1 ASN 41 H 0.06 0.54 -0.45 -0.55 8.53 8.12 1cf0B1 ASN 41 HA 0.02 0.18 0.62 -0.75 4.76 4.83 1cf0B1 ASN 41 HB2 0.03 0.14 0.10 -0.04 2.88 3.10 1cf0B1 ASN 41 HB3 0.02 -0.07 0.11 -0.04 2.79 2.81 1cf0B1 ASN 41 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 1cf0B1 ASN 41 HD22 0.02 0.03 -0.07 -0.04 7.74 7.67 1cf0B1 ILE 42 H 0.04 0.49 -0.25 -0.55 8.25 7.99 1cf0B1 ILE 42 HA 0.01 -0.27 0.51 -0.75 4.18 3.69 1cf0B1 ILE 42 HB -0.02 0.17 0.07 -0.04 1.89 2.07 1cf0B1 ILE 42 HG12 -0.02 -0.17 0.06 -0.04 1.49 1.31 1cf0B1 ILE 42 HG13 0.06 -0.01 -0.03 -0.04 1.21 1.19 1cf0B1 ILE 42 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1cf0B1 ILE 42 HD13 -0.18 0.01 -0.08 -0.04 0.88 0.59 1cf0B1 THR 43 H -0.00 -0.05 0.23 -0.55 8.28 7.91 1cf0B1 THR 43 HA 0.00 0.34 0.79 -0.75 4.39 4.77 1cf0B1 THR 43 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1cf0B1 THR 43 HG23 0.01 0.06 0.01 -0.04 1.22 1.25 1cf0B1 PRO 44 HA -0.01 0.10 0.36 -0.51 4.44 4.38 1cf0B1 PRO 44 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1cf0B1 PRO 44 HB3 0.01 0.14 0.11 -0.04 2.02 2.24 1cf0B1 PRO 44 HG2 0.01 0.07 0.10 -0.04 2.03 2.16 1cf0B1 PRO 44 HG3 0.00 0.24 0.05 -0.04 2.03 2.29 1cf0B1 PRO 44 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1cf0B1 PRO 44 HD3 0.00 0.22 0.24 -0.04 3.65 4.08 1cf0B1 ALA 45 H 0.00 0.10 -0.34 -0.55 8.40 7.62 1cf0B1 ALA 45 HA 0.01 0.15 0.44 -0.75 4.34 4.19 1cf0B1 ALA 45 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1cf0B1 GLU 46 H -0.01 0.12 -0.16 -0.55 8.60 8.00 1cf0B1 GLU 46 HA -0.01 0.07 0.39 -0.75 4.29 3.98 1cf0B1 GLU 46 HB2 -0.02 0.07 0.20 -0.04 2.09 2.29 1cf0B1 GLU 46 HB3 -0.04 0.09 0.09 -0.04 1.99 2.09 1cf0B1 GLU 46 HG2 -0.01 0.11 0.02 -0.04 2.34 2.41 1cf0B1 GLU 46 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 1cf0B1 VAL 47 H -0.02 0.40 -0.24 -0.55 8.24 7.82 1cf0B1 VAL 47 HA -0.07 0.01 0.30 -0.75 4.13 3.61 1cf0B1 VAL 47 HB -0.02 0.15 0.03 -0.04 2.12 2.24 1cf0B1 VAL 47 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 1cf0B1 VAL 47 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.67 1cf0B1 GLY 48 H -0.00 0.38 -0.39 -0.55 8.43 7.87 1cf0B1 GLY 48 HA2 0.01 0.04 0.30 -0.51 4.01 3.86 1cf0B1 GLY 48 HA3 0.01 0.06 0.30 -0.51 4.01 3.86 1cf0B1 VAL 49 H 0.01 0.34 -0.24 -0.55 8.24 7.80 1cf0B1 VAL 49 HA 0.07 0.03 0.51 -0.75 4.13 3.98 1cf0B1 VAL 49 HB 0.04 0.09 0.16 -0.04 2.12 2.36 1cf0B1 VAL 49 HG13 0.26 -0.02 -0.14 -0.04 0.97 1.03 1cf0B1 VAL 49 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 1cf0B1 LEU 50 H -0.00 0.47 -0.09 -0.55 8.37 8.20 1cf0B1 LEU 50 HA 0.08 -0.03 0.31 -0.75 4.35 3.96 1cf0B1 LEU 50 HB2 -0.09 0.11 0.06 -0.04 1.64 1.67 1cf0B1 LEU 50 HB3 -0.11 -0.04 -0.07 -0.04 1.64 1.38 1cf0B1 LEU 50 HG -0.11 0.08 -0.02 -0.04 1.64 1.55 1cf0B1 LEU 50 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 1cf0B1 LEU 50 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 1cf0B1 VAL 51 H -0.03 0.34 -0.38 -0.55 8.24 7.62 1cf0B1 VAL 51 HA -0.07 0.21 0.93 -0.75 4.13 4.44 1cf0B1 VAL 51 HB -0.18 -0.04 0.03 -0.04 2.12 1.88 1cf0B1 VAL 51 HG13 -0.48 -0.01 -0.21 -0.04 0.97 0.23 1cf0B1 VAL 51 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1cf0B1 GLY 52 H 0.02 0.28 -0.21 -0.55 8.43 7.97 1cf0B1 GLY 52 HA2 -0.01 -0.02 0.44 -0.51 4.01 3.92 1cf0B1 GLY 52 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1cf0B1 LYS 53 H -0.02 0.08 0.17 -0.55 8.42 8.09 1cf0B1 LYS 53 HA -0.04 0.18 0.51 -0.75 4.32 4.22 1cf0B1 LYS 53 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 1cf0B1 LYS 53 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1cf0B1 LYS 53 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1cf0B1 LYS 53 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1cf0B1 LYS 53 HD2 -0.01 0.17 -0.13 -0.04 1.69 1.67 1cf0B1 LYS 53 HD3 -0.00 -0.06 0.06 -0.04 1.68 1.64 1cf0B1 LYS 53 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1cf0B1 LYS 53 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 1cf0B1 ASP 54 H -0.06 0.06 -0.17 -0.55 8.40 7.68 1cf0B1 ASP 54 HA -0.09 0.10 0.63 -0.75 4.63 4.52 1cf0B1 ASP 54 HB2 -0.05 0.03 0.08 -0.04 2.71 2.73 1cf0B1 ASP 54 HB3 -0.07 0.02 0.17 -0.04 2.70 2.78 1cf0B1 ARG 55 H -0.16 0.26 0.10 -0.55 8.46 8.11 1cf0B1 ARG 55 HA -0.90 0.22 0.55 -0.75 4.34 3.46 1cf0B1 ARG 55 HB2 -0.16 0.00 0.09 -0.04 1.90 1.80 1cf0B1 ARG 55 HB3 -0.62 -0.04 0.12 -0.04 1.80 1.22 1cf0B1 ARG 55 HG2 -0.13 0.11 0.03 -0.04 1.67 1.64 1cf0B1 ARG 55 HG3 -0.09 -0.04 -0.01 -0.04 1.67 1.50 1cf0B1 ARG 55 HD2 -0.45 -0.00 -0.47 -0.04 3.22 2.26 1cf0B1 ARG 55 HD3 -0.13 0.17 -0.28 -0.04 3.22 2.94 1cf0B1 SER 56 H -0.17 0.14 -0.58 -0.55 8.46 7.29 1cf0B1 SER 56 HA -0.02 0.11 0.30 -0.75 4.49 4.12 1cf0B1 SER 56 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.88 1cf0B1 SER 56 HB3 -0.02 0.06 -0.10 -0.04 3.93 3.83 1cf0B1 SER 57 H -0.07 0.15 -0.08 -0.55 8.46 7.91 1cf0B1 SER 57 HA 0.05 0.08 0.41 -0.75 4.49 4.27 1cf0B1 SER 57 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1cf0B1 SER 57 HB3 0.14 0.04 0.01 -0.04 3.93 4.09 1cf0B1 PHE 58 H 0.06 0.18 -0.34 -0.55 8.34 7.69 1cf0B1 PHE 58 HA -0.15 0.09 0.29 -0.75 4.62 4.09 1cf0B1 PHE 58 HB2 -0.60 0.11 0.06 -0.04 3.15 2.67 1cf0B1 PHE 58 HB3 -0.47 -0.05 -0.02 -0.04 3.06 2.48 1cf0B1 PHE 58 HD2 -0.17 -0.08 -0.09 -0.04 7.28 6.90 1cf0B1 PHE 58 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 1cf0B1 PHE 58 HZ -0.08 0.32 -0.12 -0.04 7.32 7.39 1cf0B1 TYR 59 H -0.01 0.30 -0.24 -0.55 8.29 7.80 1cf0B1 TYR 59 HA 0.07 0.10 0.54 -0.75 4.56 4.51 1cf0B1 TYR 59 HB2 0.02 0.11 0.08 -0.04 3.06 3.23 1cf0B1 TYR 59 HB3 0.02 -0.01 0.15 -0.04 2.98 3.11 1cf0B1 TYR 59 HD2 0.02 0.07 0.01 -0.04 7.15 7.20 1cf0B1 TYR 59 HE2 0.03 0.04 -0.04 -0.04 6.85 6.85 1cf0B1 VAL 60 H 0.09 0.34 -0.77 -0.55 8.24 7.36 1cf0B1 VAL 60 HA 0.07 0.09 0.71 -0.75 4.13 4.24 1cf0B1 VAL 60 HB 0.06 0.10 0.27 -0.04 2.12 2.51 1cf0B1 VAL 60 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.84 1cf0B1 VAL 60 HG23 0.04 0.09 -0.14 -0.04 0.95 0.90 1cf0B1 ASN 61 H 0.05 0.52 0.15 -0.55 8.53 8.71 1cf0B1 ASN 61 HA 0.03 0.07 0.38 -0.75 4.76 4.49 1cf0B1 ASN 61 HB2 0.02 -0.05 0.16 -0.04 2.88 2.97 1cf0B1 ASN 61 HB3 0.03 0.15 -0.02 -0.04 2.79 2.91 1cf0B1 ASN 61 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.91 1cf0B1 ASN 61 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1cf0B1 GLY 62 H 0.02 0.46 0.27 -0.55 8.43 8.63 1cf0B1 GLY 62 HA2 -0.07 -0.12 0.51 -0.51 4.01 3.82 1cf0B1 GLY 62 HA3 -0.04 0.30 0.72 -0.51 4.01 4.48 1cf0B1 LEU 63 H -0.09 0.51 0.34 -0.55 8.37 8.58 1cf0B1 LEU 63 HA -0.04 0.12 0.55 -0.75 4.35 4.22 1cf0B1 LEU 63 HB2 -0.16 0.01 0.03 -0.04 1.64 1.49 1cf0B1 LEU 63 HB3 -0.28 0.05 -0.16 -0.04 1.64 1.21 1cf0B1 LEU 63 HG -0.34 -0.07 -0.21 -0.04 1.64 0.98 1cf0B1 LEU 63 HD13 -0.16 0.01 -0.43 -0.04 0.93 0.31 1cf0B1 LEU 63 HD23 -0.79 0.00 -0.18 -0.04 0.89 -0.12 1cf0B1 THR 64 H -0.04 0.16 0.11 -0.55 8.28 7.96 1cf0B1 THR 64 HA -0.02 0.45 0.98 -0.75 4.39 5.06 1cf0B1 THR 64 HB 0.00 -0.11 -0.49 -0.04 4.32 3.68 1cf0B1 THR 64 HG23 -0.00 0.02 -0.30 -0.04 1.22 0.90 1cf0B1 LEU 65 H 0.02 0.76 0.07 -0.55 8.37 8.68 1cf0B1 LEU 65 HA -0.00 0.09 0.69 -0.75 4.35 4.37 1cf0B1 LEU 65 HB2 0.07 0.11 -0.03 -0.04 1.64 1.75 1cf0B1 LEU 65 HB3 0.22 -0.04 -0.05 -0.04 1.64 1.73 1cf0B1 LEU 65 HG -0.10 -0.03 -0.11 -0.04 1.64 1.35 1cf0B1 LEU 65 HD13 -0.10 0.01 -0.17 -0.04 0.93 0.63 1cf0B1 LEU 65 HD23 0.02 0.01 -0.19 -0.04 0.89 0.68 1cf0B1 GLY 66 H 0.03 0.12 0.00 -0.55 8.43 8.03 1cf0B1 GLY 66 HA2 0.03 0.21 -0.09 -0.51 4.01 3.65 1cf0B1 GLY 66 HA3 0.07 0.14 0.12 -0.51 4.01 3.83 1cf0B1 GLY 67 H 0.02 -0.00 -0.50 -0.55 8.43 7.40 1cf0B1 GLY 67 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 1cf0B1 GLY 67 HA3 0.01 0.23 0.62 -0.51 4.01 4.36 1cf0B1 GLN 68 H 0.03 0.42 -0.61 -0.55 8.47 7.76 1cf0B1 GLN 68 HA 0.02 0.10 0.55 -0.75 4.36 4.27 1cf0B1 GLN 68 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1cf0B1 GLN 68 HB3 0.05 0.22 0.16 -0.04 2.02 2.40 1cf0B1 GLN 68 HG2 0.04 -0.08 -0.06 -0.04 2.40 2.26 1cf0B1 GLN 68 HG3 0.04 0.04 -0.38 -0.04 2.39 2.05 1cf0B1 GLN 68 HE21 0.05 0.15 0.12 -0.04 6.97 7.24 1cf0B1 GLN 68 HE22 0.04 0.25 0.13 -0.04 7.69 8.07 1cf0B1 LYS 69 H 0.01 0.19 0.24 -0.55 8.42 8.30 1cf0B1 LYS 69 HA -0.01 0.11 0.50 -0.75 4.32 4.17 1cf0B1 LYS 69 HB2 -0.00 0.09 0.03 -0.04 1.87 1.95 1cf0B1 LYS 69 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 1cf0B1 LYS 69 HG2 0.01 -0.03 0.20 -0.04 1.46 1.60 1cf0B1 LYS 69 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 1cf0B1 LYS 69 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1cf0B1 LYS 69 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1cf0B1 LYS 69 HE2 0.00 -0.03 -0.24 -0.04 2.99 2.68 1cf0B1 LYS 69 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1cf0B1 CYS 70 H -0.03 0.77 0.49 -0.55 8.50 9.19 1cf0B1 CYS 70 HA 0.00 0.17 0.99 -0.75 4.58 4.99 1cf0B1 CYS 70 HB2 -0.06 -0.02 -0.12 -0.04 2.97 2.73 1cf0B1 CYS 70 HB3 -0.02 -0.09 -0.10 -0.04 2.97 2.71 1cf0B1 SER 71 H -0.02 0.58 0.31 -0.55 8.46 8.79 1cf0B1 SER 71 HA -0.03 0.12 0.80 -0.75 4.49 4.63 1cf0B1 SER 71 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 1cf0B1 SER 71 HB3 0.00 0.06 -0.04 -0.04 3.93 3.92 1cf0B1 VAL 72 H -0.05 0.21 0.16 -0.55 8.24 8.00 1cf0B1 VAL 72 HA -0.08 0.10 0.64 -0.75 4.13 4.03 1cf0B1 VAL 72 HB -0.14 0.07 0.09 -0.04 2.12 2.10 1cf0B1 VAL 72 HG13 -0.08 0.01 -0.34 -0.04 0.97 0.52 1cf0B1 VAL 72 HG23 -0.32 -0.02 -0.07 -0.04 0.95 0.50 1cf0B1 ILE 73 H -0.01 0.67 0.42 -0.55 8.25 8.78 1cf0B1 ILE 73 HA 0.05 0.11 0.66 -0.75 4.18 4.24 1cf0B1 ILE 73 HB 0.01 -0.03 -0.08 -0.04 1.89 1.76 1cf0B1 ILE 73 HG12 0.02 -0.04 -0.11 -0.04 1.49 1.31 1cf0B1 ILE 73 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 1cf0B1 ILE 73 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 1cf0B1 ILE 73 HD13 0.01 -0.06 -0.36 -0.04 0.88 0.43 1cf0B1 ARG 74 H 0.02 0.42 0.31 -0.55 8.46 8.66 1cf0B1 ARG 74 HA 0.11 0.19 0.52 -0.75 4.34 4.40 1cf0B1 ARG 74 HB2 0.04 0.08 -0.13 -0.04 1.90 1.85 1cf0B1 ARG 74 HB3 0.02 -0.12 0.04 -0.04 1.80 1.70 1cf0B1 ARG 74 HG2 0.06 -0.04 -0.12 -0.04 1.67 1.53 1cf0B1 ARG 74 HG3 0.05 0.08 0.06 -0.04 1.67 1.83 1cf0B1 ARG 74 HD2 0.01 0.04 -0.05 -0.04 3.22 3.17 1cf0B1 ARG 74 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1cf0B1 ASP 75 H 0.15 0.26 0.07 -0.55 8.40 8.34 1cf0B1 ASP 75 HA 0.05 0.08 1.01 -0.75 4.63 5.02 1cf0B1 ASP 75 HB2 0.09 0.01 -0.06 -0.04 2.71 2.71 1cf0B1 ASP 75 HB3 0.20 0.05 0.17 -0.04 2.70 3.08 1cf0B1 SER 76 H 0.03 0.67 0.39 -0.55 8.46 9.00 1cf0B1 SER 76 HA 0.03 0.16 0.89 -0.75 4.49 4.82 1cf0B1 SER 76 HB2 -0.03 0.11 0.07 -0.04 3.95 4.06 1cf0B1 SER 76 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.02 1cf0B1 LEU 77 H 0.04 0.08 -0.06 -0.55 8.37 7.89 1cf0B1 LEU 77 HA 0.06 -0.03 0.02 -0.75 4.35 3.64 1cf0B1 LEU 77 HB2 0.03 -0.09 -0.02 -0.04 1.64 1.52 1cf0B1 LEU 77 HB3 0.02 0.13 -0.10 -0.04 1.64 1.65 1cf0B1 LEU 77 HG -0.04 -0.05 -0.15 -0.04 1.64 1.37 1cf0B1 LEU 77 HD13 -0.09 0.09 -0.19 -0.04 0.93 0.69 1cf0B1 LEU 77 HD23 0.00 -0.01 -0.37 -0.04 0.89 0.47 1cf0B1 LEU 78 H 0.04 0.05 -0.22 -0.55 8.37 7.69 1cf0B1 LEU 78 HA 0.03 0.20 0.60 -0.75 4.35 4.43 1cf0B1 LEU 78 HB2 0.02 -0.04 0.02 -0.04 1.64 1.59 1cf0B1 LEU 78 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1cf0B1 LEU 78 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 1cf0B1 LEU 78 HD13 -0.03 0.03 -0.15 -0.04 0.93 0.73 1cf0B1 LEU 78 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.67 1cf0B1 GLN 79 H 0.04 0.14 -0.41 -0.55 8.47 7.69 1cf0B1 GLN 79 HA 0.04 0.05 0.48 -0.75 4.36 4.17 1cf0B1 GLN 79 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 1cf0B1 GLN 79 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 1cf0B1 GLN 79 HG2 0.01 -0.03 0.01 -0.04 2.40 2.34 1cf0B1 GLN 79 HG3 0.01 0.17 -0.19 -0.04 2.39 2.34 1cf0B1 GLN 79 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1cf0B1 GLN 79 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1cf0B1 ASP 80 H 0.05 0.11 0.21 -0.55 8.40 8.23 1cf0B1 ASP 80 HA 0.15 0.07 0.34 -0.75 4.63 4.43 1cf0B1 ASP 80 HB2 0.05 -0.01 0.08 -0.04 2.71 2.80 1cf0B1 ASP 80 HB3 0.08 0.01 0.04 -0.04 2.70 2.79 1cf0B1 GLY 81 H 0.27 0.16 0.15 -0.55 8.43 8.46 1cf0B1 GLY 81 HA2 0.26 0.02 0.33 -0.51 4.01 4.11 1cf0B1 GLY 81 HA3 0.08 0.07 0.45 -0.51 4.01 4.10 1cf0B1 GLU 82 H -0.02 0.19 -0.45 -0.55 8.60 7.78 1cf0B1 GLU 82 HA -0.39 0.13 0.83 -0.75 4.29 4.10 1cf0B1 GLU 82 HB2 -0.09 0.04 -0.14 -0.04 2.09 1.86 1cf0B1 GLU 82 HB3 -0.09 0.15 0.14 -0.04 1.99 2.15 1cf0B1 GLU 82 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1cf0B1 GLU 82 HG3 -0.12 -0.09 -0.07 -0.04 2.34 2.02 1cf0B1 PHE 83 H 0.00 0.58 0.20 -0.55 8.34 8.57 1cf0B1 PHE 83 HA 0.01 0.27 0.45 -0.75 4.62 4.59 1cf0B1 PHE 83 HB2 0.01 -0.05 0.36 -0.04 3.15 3.43 1cf0B1 PHE 83 HB3 0.02 0.00 0.09 -0.04 3.06 3.14 1cf0B1 PHE 83 HD2 0.05 -0.18 0.01 -0.04 7.28 7.12 1cf0B1 PHE 83 HE2 0.08 -0.07 -0.10 -0.04 7.38 7.25 1cf0B1 PHE 83 HZ 0.11 -0.03 -0.10 -0.04 7.32 7.26 1cf0B1 SER 84 H -0.03 0.16 -0.50 -0.55 8.46 7.54 1cf0B1 SER 84 HA 0.05 0.34 0.96 -0.75 4.49 5.09 1cf0B1 SER 84 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1cf0B1 SER 84 HB3 -0.01 0.15 -0.12 -0.04 3.93 3.91 1cf0B1 MET 85 H -0.00 0.49 0.32 -0.55 8.47 8.73 1cf0B1 MET 85 HA -0.00 0.18 1.06 -0.75 4.52 5.00 1cf0B1 MET 85 HB2 -0.01 -0.14 0.07 -0.04 2.15 2.03 1cf0B1 MET 85 HB3 -0.04 0.06 0.08 -0.04 2.03 2.09 1cf0B1 MET 85 HG2 -0.10 -0.07 -0.23 -0.04 2.63 2.19 1cf0B1 MET 85 HG3 -0.07 0.14 -0.14 -0.04 2.56 2.45 1cf0B1 MET 85 HE3 -0.06 -0.00 -0.05 -0.04 2.10 1.94 1cf0B1 ASP 86 H -0.00 0.52 0.39 -0.55 8.40 8.76 1cf0B1 ASP 86 HA -0.00 0.22 1.03 -0.75 4.63 5.13 1cf0B1 ASP 86 HB2 0.01 -0.10 0.23 -0.04 2.71 2.81 1cf0B1 ASP 86 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 1cf0B1 LEU 87 H 0.00 0.64 0.46 -0.55 8.37 8.92 1cf0B1 LEU 87 HA -0.03 0.27 1.05 -0.75 4.35 4.89 1cf0B1 LEU 87 HB2 -0.00 -0.04 -0.05 -0.04 1.64 1.50 1cf0B1 LEU 87 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 1cf0B1 LEU 87 HG -0.09 -0.02 -0.62 -0.04 1.64 0.87 1cf0B1 LEU 87 HD13 -0.09 0.01 -0.27 -0.04 0.93 0.55 1cf0B1 LEU 87 HD23 -0.16 0.01 -0.31 -0.04 0.89 0.38 1cf0B1 ARG 88 H -0.00 0.33 0.27 -0.55 8.46 8.51 1cf0B1 ARG 88 HA 0.04 0.16 0.84 -0.75 4.34 4.62 1cf0B1 ARG 88 HB2 0.01 -0.04 -0.17 -0.04 1.90 1.66 1cf0B1 ARG 88 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 1cf0B1 ARG 88 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1cf0B1 ARG 88 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1cf0B1 ARG 88 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.12 1cf0B1 ARG 88 HD3 -0.01 0.14 -0.02 -0.04 3.22 3.28 1cf0B1 THR 89 H 0.08 0.48 0.29 -0.55 8.28 8.57 1cf0B1 THR 89 HA 0.04 0.08 0.60 -0.75 4.39 4.36 1cf0B1 THR 89 HB 0.09 0.12 0.13 -0.04 4.32 4.62 1cf0B1 THR 89 HG23 0.15 0.02 0.02 -0.04 1.22 1.37 1cf0B1 LYS 90 H 0.02 0.61 0.36 -0.55 8.42 8.86 1cf0B1 LYS 90 HA -0.01 0.14 0.92 -0.75 4.32 4.61 1cf0B1 LYS 90 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 1cf0B1 LYS 90 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.71 1cf0B1 LYS 90 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.36 1cf0B1 LYS 90 HG3 -0.00 -0.07 -0.28 -0.04 1.46 1.07 1cf0B1 LYS 90 HD2 -0.00 -0.01 -0.18 -0.04 1.69 1.46 1cf0B1 LYS 90 HD3 -0.00 -0.01 -0.23 -0.04 1.68 1.40 1cf0B1 LYS 90 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1cf0B1 LYS 90 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1cf0B1 SER 91 H -0.03 0.19 0.12 -0.55 8.46 8.19 1cf0B1 SER 91 HA -0.01 0.15 0.97 -0.75 4.49 4.86 1cf0B1 SER 91 HB2 -0.04 -0.05 -0.11 -0.04 3.95 3.71 1cf0B1 SER 91 HB3 -0.07 -0.03 -0.32 -0.04 3.93 3.47 1cf0B1 THR 92 H -0.01 0.18 0.15 -0.55 8.28 8.06 1cf0B1 THR 92 HA -0.01 0.11 0.78 -0.75 4.39 4.52 1cf0B1 THR 92 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1cf0B1 THR 92 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 1cf0B1 GLY 93 H -0.01 0.13 0.15 -0.55 8.43 8.16 1cf0B1 GLY 93 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1cf0B1 GLY 93 HA3 -0.01 0.09 0.55 -0.51 4.01 4.13 1cf0B1 GLY 94 H -0.01 0.12 0.07 -0.55 8.43 8.06 1cf0B1 GLY 94 HA2 -0.03 0.19 0.56 -0.51 4.01 4.23 1cf0B1 GLY 94 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1cf0B1 ALA 95 H -0.02 0.22 -0.75 -0.55 8.40 7.29 1cf0B1 ALA 95 HA -0.02 0.05 0.54 -0.75 4.34 4.16 1cf0B1 ALA 95 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1cf0B1 PRO 96 HA -0.18 0.11 0.55 -0.51 4.44 4.40 1cf0B1 PRO 96 HB2 -0.44 0.02 0.01 -0.04 2.28 1.83 1cf0B1 PRO 96 HB3 -0.14 0.02 0.11 -0.04 2.02 1.97 1cf0B1 PRO 96 HG2 -0.07 0.01 0.02 -0.04 2.03 1.94 1cf0B1 PRO 96 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1cf0B1 PRO 96 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1cf0B1 PRO 96 HD3 -0.04 0.17 0.17 -0.04 3.65 3.92 1cf0B1 THR 97 H -0.35 0.15 0.18 -0.55 8.28 7.71 1cf0B1 THR 97 HA -0.44 0.19 0.78 -0.75 4.39 4.16 1cf0B1 THR 97 HB -0.11 0.06 -0.00 -0.04 4.32 4.22 1cf0B1 THR 97 HG23 -0.10 0.02 -0.19 -0.04 1.22 0.91 1cf0B1 PHE 98 H -0.04 0.17 0.18 -0.55 8.34 8.10 1cf0B1 PHE 98 HA 0.00 0.18 0.96 -0.75 4.62 5.00 1cf0B1 PHE 98 HB2 -0.02 -0.08 -0.11 -0.04 3.15 2.90 1cf0B1 PHE 98 HB3 -0.01 0.28 -0.06 -0.04 3.06 3.23 1cf0B1 PHE 98 HD2 -0.02 -0.02 -0.31 -0.04 7.28 6.89 1cf0B1 PHE 98 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1cf0B1 PHE 98 HZ -0.02 0.02 -0.09 -0.04 7.32 7.19 1cf0B1 ASN 99 H 0.15 0.20 0.19 -0.55 8.53 8.52 1cf0B1 ASN 99 HA 0.07 0.21 0.74 -0.75 4.76 5.02 1cf0B1 ASN 99 HB2 0.06 -0.00 0.17 -0.04 2.88 3.07 1cf0B1 ASN 99 HB3 0.04 0.04 0.11 -0.04 2.79 2.93 1cf0B1 ASN 99 HD21 0.05 -0.05 0.10 -0.04 7.03 7.09 1cf0B1 ASN 99 HD22 0.05 0.33 0.09 -0.04 7.74 8.17 1cf0B1 VAL 100 H 0.06 0.50 0.29 -0.55 8.24 8.54 1cf0B1 VAL 100 HA 0.11 0.38 1.08 -0.75 4.13 4.96 1cf0B1 VAL 100 HB 0.07 -0.09 -0.03 -0.04 2.12 2.02 1cf0B1 VAL 100 HG13 0.22 0.02 -0.10 -0.04 0.97 1.06 1cf0B1 VAL 100 HG23 0.13 0.01 -0.22 -0.04 0.95 0.84 1cf0B1 THR 101 H 0.06 0.50 0.36 -0.55 8.28 8.66 1cf0B1 THR 101 HA 0.00 0.32 0.88 -0.75 4.39 4.84 1cf0B1 THR 101 HB 0.03 -0.01 -0.00 -0.04 4.32 4.30 1cf0B1 THR 101 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1cf0B1 VAL 102 H -0.02 0.47 0.30 -0.55 8.24 8.44 1cf0B1 VAL 102 HA -0.09 0.36 1.04 -0.75 4.13 4.69 1cf0B1 VAL 102 HB -0.09 -0.05 0.14 -0.04 2.12 2.08 1cf0B1 VAL 102 HG13 -0.14 0.01 -0.10 -0.04 0.97 0.70 1cf0B1 VAL 102 HG23 -0.16 -0.03 -0.19 -0.04 0.95 0.54 1cf0B1 THR 103 H -0.02 0.49 0.32 -0.55 8.28 8.53 1cf0B1 THR 103 HA 0.12 0.35 1.04 -0.75 4.39 5.15 1cf0B1 THR 103 HB 0.28 0.12 0.12 -0.04 4.32 4.79 1cf0B1 THR 103 HG23 0.15 -0.03 -0.18 -0.04 1.22 1.12 1cf0B1 LYS 104 H 0.23 0.60 0.31 -0.55 8.42 9.01 1cf0B1 LYS 104 HA -0.06 0.17 1.09 -0.75 4.32 4.77 1cf0B1 LYS 104 HB2 -0.11 -0.08 -0.15 -0.04 1.87 1.49 1cf0B1 LYS 104 HB3 0.04 0.06 0.12 -0.04 1.79 1.97 1cf0B1 LYS 104 HG2 -0.04 0.08 -0.14 -0.04 1.46 1.32 1cf0B1 LYS 104 HG3 -0.27 0.02 0.03 -0.04 1.46 1.19 1cf0B1 LYS 104 HD2 -0.34 -0.06 -0.14 -0.04 1.69 1.11 1cf0B1 LYS 104 HD3 -0.08 0.08 -0.14 -0.04 1.68 1.51 1cf0B1 LYS 104 HE2 -0.31 -0.01 -0.08 -0.04 2.99 2.55 1cf0B1 LYS 104 HE3 -0.13 -0.02 -0.08 -0.04 2.99 2.72 1cf0B1 THR 105 H 0.01 0.64 0.21 -0.55 8.28 8.59 1cf0B1 THR 105 HA -0.22 0.24 0.86 -0.75 4.39 4.52 1cf0B1 THR 105 HB -0.03 -0.27 0.18 -0.04 4.32 4.17 1cf0B1 THR 105 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1cf0B1 ASP 106 H -0.01 0.02 0.10 -0.55 8.40 7.97 1cf0B1 ASP 106 HA 0.04 0.17 0.47 -0.75 4.63 4.56 1cf0B1 ASP 106 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 1cf0B1 ASP 106 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.60 1cf0B1 LYS 107 H 0.04 0.11 -0.01 -0.55 8.42 8.00 1cf0B1 LYS 107 HA -0.28 0.21 0.93 -0.75 4.32 4.42 1cf0B1 LYS 107 HB2 0.19 0.09 0.04 -0.04 1.87 2.15 1cf0B1 LYS 107 HB3 0.21 -0.02 0.09 -0.04 1.79 2.03 1cf0B1 LYS 107 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1cf0B1 LYS 107 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.34 1cf0B1 LYS 107 HD2 -0.04 -0.24 -0.43 -0.04 1.69 0.94 1cf0B1 LYS 107 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 1cf0B1 LYS 107 HE2 -0.14 0.05 0.02 -0.04 2.99 2.88 1cf0B1 LYS 107 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 1cf0B1 THR 108 H 0.02 -0.01 -0.07 -0.55 8.28 7.67 1cf0B1 THR 108 HA -0.46 0.31 1.12 -0.75 4.39 4.60 1cf0B1 THR 108 HB -0.10 -0.05 -0.06 -0.04 4.32 4.07 1cf0B1 THR 108 HG23 -0.48 0.01 -0.12 -0.04 1.22 0.59 1cf0B1 LEU 109 H -0.32 0.67 0.41 -0.55 8.37 8.58 1cf0B1 LEU 109 HA -0.13 0.31 0.91 -0.75 4.35 4.69 1cf0B1 LEU 109 HB2 -0.21 -0.13 0.11 -0.04 1.64 1.37 1cf0B1 LEU 109 HB3 -0.19 0.01 0.01 -0.04 1.64 1.42 1cf0B1 LEU 109 HG -0.14 -0.03 -0.19 -0.04 1.64 1.23 1cf0B1 LEU 109 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1cf0B1 LEU 109 HD23 -0.32 0.03 -0.10 -0.04 0.89 0.46 1cf0B1 VAL 110 H -0.09 0.66 0.28 -0.55 8.24 8.54 1cf0B1 VAL 110 HA -0.12 0.26 1.07 -0.75 4.13 4.59 1cf0B1 VAL 110 HB 0.00 -0.07 0.12 -0.04 2.12 2.13 1cf0B1 VAL 110 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1cf0B1 VAL 110 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1cf0B1 LEU 111 H -0.15 0.59 0.31 -0.55 8.37 8.58 1cf0B1 LEU 111 HA -0.19 0.40 1.19 -0.75 4.35 4.99 1cf0B1 LEU 111 HB2 -0.74 -0.11 0.06 -0.04 1.64 0.81 1cf0B1 LEU 111 HB3 -1.36 -0.01 -0.05 -0.04 1.64 0.18 1cf0B1 LEU 111 HG -0.33 0.10 -0.29 -0.04 1.64 1.08 1cf0B1 LEU 111 HD13 -0.34 0.00 -0.26 -0.04 0.93 0.30 1cf0B1 LEU 111 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.11 1cf0B1 LEU 112 H 0.03 0.56 0.36 -0.55 8.37 8.78 1cf0B1 LEU 112 HA 0.23 0.23 1.02 -0.75 4.35 5.08 1cf0B1 LEU 112 HB2 0.07 -0.02 0.11 -0.04 1.64 1.75 1cf0B1 LEU 112 HB3 0.08 0.00 -0.10 -0.04 1.64 1.58 1cf0B1 LEU 112 HG 0.06 -0.03 -0.20 -0.04 1.64 1.44 1cf0B1 LEU 112 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1cf0B1 LEU 112 HD23 0.08 0.02 0.05 -0.04 0.89 1.00 1cf0B1 MET 113 H 0.11 0.54 0.27 -0.55 8.47 8.83 1cf0B1 MET 113 HA 0.10 0.26 1.08 -0.75 4.52 5.20 1cf0B1 MET 113 HB2 -0.25 -0.08 -0.07 -0.04 2.15 1.71 1cf0B1 MET 113 HB3 -0.26 -0.14 0.14 -0.04 2.03 1.72 1cf0B1 MET 113 HG2 -0.18 0.31 -0.20 -0.04 2.63 2.52 1cf0B1 MET 113 HG3 0.00 0.00 -0.09 -0.04 2.56 2.43 1cf0B1 MET 113 HE3 -0.27 -0.02 -0.08 -0.04 2.10 1.70 1cf0B1 GLY 114 H 0.06 0.76 0.32 -0.55 8.43 9.03 1cf0B1 GLY 114 HA2 0.00 0.11 0.59 -0.51 4.01 4.20 1cf0B1 GLY 114 HA3 0.05 0.00 0.44 -0.51 4.01 3.99 1cf0B1 LYS 115 H 0.01 0.57 0.34 -0.55 8.42 8.79 1cf0B1 LYS 115 HA -0.11 0.05 0.58 -0.75 4.32 4.09 1cf0B1 LYS 115 HB2 0.01 0.14 0.07 -0.04 1.87 2.05 1cf0B1 LYS 115 HB3 0.04 0.06 0.02 -0.04 1.79 1.87 1cf0B1 LYS 115 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 1cf0B1 LYS 115 HG3 -0.09 -0.08 -0.20 -0.04 1.46 1.06 1cf0B1 LYS 115 HD2 -0.02 0.03 -0.35 -0.04 1.69 1.31 1cf0B1 LYS 115 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1cf0B1 LYS 115 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 1cf0B1 LYS 115 HE3 -0.04 0.04 -0.07 -0.04 2.99 2.87 1cf0B1 GLU 116 H 0.27 0.12 0.09 -0.55 8.60 8.53 1cf0B1 GLU 116 HA 0.21 0.06 0.47 -0.75 4.29 4.28 1cf0B1 GLU 116 HB2 0.29 0.02 0.09 -0.04 2.09 2.46 1cf0B1 GLU 116 HB3 0.16 0.01 0.14 -0.04 1.99 2.25 1cf0B1 GLU 116 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 1cf0B1 GLU 116 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1cf0B1 GLY 117 H 0.05 0.15 0.19 -0.55 8.43 8.27 1cf0B1 GLY 117 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 1cf0B1 GLY 117 HA3 0.05 0.14 0.46 -0.51 4.01 4.14 1cf0B1 VAL 118 H 0.09 0.40 -0.29 -0.55 8.24 7.88 1cf0B1 VAL 118 HA 0.09 0.08 0.71 -0.75 4.13 4.26 1cf0B1 VAL 118 HB 0.05 0.06 0.20 -0.04 2.12 2.40 1cf0B1 VAL 118 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1cf0B1 VAL 118 HG23 0.04 0.07 0.03 -0.04 0.95 1.05 1cf0B1 HIS 119 H 0.30 0.17 0.17 -0.55 8.41 8.50 1cf0B1 HIS 119 HA 0.02 0.13 0.54 -0.75 4.63 4.57 1cf0B1 HIS 119 HB2 0.01 -0.03 0.15 -0.04 3.26 3.35 1cf0B1 HIS 119 HB3 0.01 0.15 0.13 -0.04 3.20 3.45 1cf0B1 HIS 119 HD2 0.01 -0.04 -0.00 -0.04 6.97 6.89 1cf0B1 HIS 119 HE1 0.02 0.09 0.03 -0.04 7.75 7.84 1cf0B1 GLY 120 H 0.08 0.23 0.21 -0.55 8.43 8.40 1cf0B1 GLY 120 HA2 -0.00 0.08 0.42 -0.51 4.01 4.00 1cf0B1 GLY 120 HA3 0.02 0.12 0.36 -0.51 4.01 4.01 1cf0B1 GLY 121 H 0.07 0.08 -0.31 -0.55 8.43 7.73 1cf0B1 GLY 121 HA2 0.01 0.11 0.39 -0.51 4.01 4.01 1cf0B1 GLY 121 HA3 0.09 0.09 0.25 -0.51 4.01 3.93 1cf0B1 LEU 122 H -0.60 0.35 -0.27 -0.55 8.37 7.31 1cf0B1 LEU 122 HA -0.13 0.10 0.48 -0.75 4.35 4.04 1cf0B1 LEU 122 HB2 -0.92 -0.05 0.11 -0.04 1.64 0.73 1cf0B1 LEU 122 HB3 -0.27 0.07 0.02 -0.04 1.64 1.42 1cf0B1 LEU 122 HG -0.05 0.01 0.03 -0.04 1.64 1.59 1cf0B1 LEU 122 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1cf0B1 LEU 122 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1cf0B1 ILE 123 H -0.12 0.32 -0.12 -0.55 8.25 7.78 1cf0B1 ILE 123 HA -0.01 0.05 0.31 -0.75 4.18 3.78 1cf0B1 ILE 123 HB -0.00 0.07 0.04 -0.04 1.89 1.95 1cf0B1 ILE 123 HG12 -0.04 0.08 -0.07 -0.04 1.49 1.42 1cf0B1 ILE 123 HG13 0.02 0.01 -0.03 -0.04 1.21 1.17 1cf0B1 ILE 123 HG23 0.04 0.00 -0.25 -0.04 0.93 0.69 1cf0B1 ILE 123 HD13 0.01 0.00 -0.13 -0.04 0.88 0.71 1cf0B1 ASN 124 H -0.02 0.50 -0.32 -0.55 8.53 8.15 1cf0B1 ASN 124 HA 0.04 0.01 0.34 -0.75 4.76 4.40 1cf0B1 ASN 124 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 1cf0B1 ASN 124 HB3 -0.00 0.06 0.12 -0.04 2.79 2.93 1cf0B1 ASN 124 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1cf0B1 ASN 124 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 1cf0B1 LYS 125 H 0.02 0.41 -0.19 -0.55 8.42 8.10 1cf0B1 LYS 125 HA 0.14 0.05 0.43 -0.75 4.32 4.20 1cf0B1 LYS 125 HB2 0.10 -0.02 0.05 -0.04 1.87 1.95 1cf0B1 LYS 125 HB3 0.03 0.06 0.13 -0.04 1.79 1.97 1cf0B1 LYS 125 HG2 0.02 -0.04 0.12 -0.04 1.46 1.52 1cf0B1 LYS 125 HG3 0.03 0.12 0.20 -0.04 1.46 1.76 1cf0B1 LYS 125 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 1cf0B1 LYS 125 HD3 0.07 -0.03 -0.25 -0.04 1.68 1.43 1cf0B1 LYS 125 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1cf0B1 LYS 125 HE3 0.05 0.00 -0.04 -0.04 2.99 2.97 1cf0B1 LYS 126 H 0.05 0.50 -0.14 -0.55 8.42 8.27 1cf0B1 LYS 126 HA 0.06 0.03 0.37 -0.75 4.32 4.03 1cf0B1 LYS 126 HB2 0.02 0.09 0.11 -0.04 1.87 2.06 1cf0B1 LYS 126 HB3 0.04 0.09 0.08 -0.04 1.79 1.95 1cf0B1 LYS 126 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 1cf0B1 LYS 126 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1cf0B1 LYS 126 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1cf0B1 LYS 126 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1cf0B1 LYS 126 HE2 0.01 -0.13 0.04 -0.04 2.99 2.87 1cf0B1 LYS 126 HE3 0.02 0.15 0.11 -0.04 2.99 3.23 1cf0B1 CYS 127 H 0.08 0.39 -0.34 -0.55 8.50 8.08 1cf0B1 CYS 127 HA 0.07 0.03 0.38 -0.75 4.58 4.31 1cf0B1 CYS 127 HB2 0.06 0.21 0.08 -0.04 2.97 3.29 1cf0B1 CYS 127 HB3 0.09 0.05 -0.02 -0.04 2.97 3.06 1cf0B1 TYR 128 H 0.22 0.58 -0.04 -0.55 8.29 8.50 1cf0B1 TYR 128 HA 0.17 0.03 0.38 -0.75 4.56 4.39 1cf0B1 TYR 128 HB2 0.03 0.01 0.10 -0.04 3.06 3.15 1cf0B1 TYR 128 HB3 0.04 0.10 0.24 -0.04 2.98 3.32 1cf0B1 TYR 128 HD2 0.03 0.07 -0.01 -0.04 7.15 7.20 1cf0B1 TYR 128 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 1cf0B1 GLU 129 H 0.13 0.70 -0.22 -0.55 8.60 8.67 1cf0B1 GLU 129 HA -0.33 0.02 0.46 -0.75 4.29 3.69 1cf0B1 GLU 129 HB2 0.06 0.11 0.11 -0.04 2.09 2.34 1cf0B1 GLU 129 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1cf0B1 GLU 129 HG2 0.11 -0.04 0.01 -0.04 2.34 2.37 1cf0B1 GLU 129 HG3 0.35 0.01 0.02 -0.04 2.34 2.67 1cf0B1 MET 130 H 0.04 0.39 -0.28 -0.55 8.47 8.08 1cf0B1 MET 130 HA 0.07 0.02 0.38 -0.75 4.52 4.23 1cf0B1 MET 130 HB2 0.07 0.07 0.12 -0.04 2.15 2.37 1cf0B1 MET 130 HB3 0.08 0.09 0.17 -0.04 2.03 2.34 1cf0B1 MET 130 HG2 0.17 -0.01 -0.04 -0.04 2.63 2.71 1cf0B1 MET 130 HG3 0.17 -0.04 -0.22 -0.04 2.56 2.43 1cf0B1 MET 130 HE3 0.05 0.01 -0.01 -0.04 2.10 2.12 1cf0B1 ALA 131 H 0.05 0.66 -0.09 -0.55 8.40 8.47 1cf0B1 ALA 131 HA 0.05 -0.04 0.35 -0.75 4.34 3.94 1cf0B1 ALA 131 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 1cf0B1 SER 132 H -0.11 0.57 -0.18 -0.55 8.46 8.20 1cf0B1 SER 132 HA -0.06 0.02 0.47 -0.75 4.49 4.16 1cf0B1 SER 132 HB2 -0.16 0.09 0.08 -0.04 3.95 3.92 1cf0B1 SER 132 HB3 -0.06 -0.06 0.02 -0.04 3.93 3.79 1cf0B1 HIS 133 H 0.10 0.44 -0.25 -0.55 8.41 8.16 1cf0B1 HIS 133 HA 0.02 0.02 0.43 -0.75 4.63 4.35 1cf0B1 HIS 133 HB2 0.02 0.02 0.12 -0.04 3.26 3.39 1cf0B1 HIS 133 HB3 0.08 0.26 0.20 -0.04 3.20 3.70 1cf0B1 HIS 133 HD2 0.24 0.01 -0.23 -0.04 6.97 6.94 1cf0B1 HIS 133 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1cf0B1 LEU 134 H 0.19 0.44 -0.12 -0.55 8.37 8.34 1cf0B1 LEU 134 HA 0.12 0.07 0.44 -0.75 4.35 4.23 1cf0B1 LEU 134 HB2 0.14 0.13 0.14 -0.04 1.64 2.01 1cf0B1 LEU 134 HB3 0.16 -0.09 -0.06 -0.04 1.64 1.61 1cf0B1 LEU 134 HG 0.32 0.00 -0.02 -0.04 1.64 1.90 1cf0B1 LEU 134 HD13 0.23 0.01 -0.03 -0.04 0.93 1.10 1cf0B1 LEU 134 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 1cf0B1 ARG 135 H -0.01 0.57 -0.20 -0.55 8.46 8.27 1cf0B1 ARG 135 HA -0.01 -0.19 0.41 -0.75 4.34 3.79 1cf0B1 ARG 135 HB2 -0.09 0.18 0.19 -0.04 1.90 2.14 1cf0B1 ARG 135 HB3 -0.10 -0.04 0.06 -0.04 1.80 1.68 1cf0B1 ARG 135 HG2 -0.18 -0.28 0.13 -0.04 1.67 1.30 1cf0B1 ARG 135 HG3 -0.23 0.53 0.16 -0.04 1.67 2.08 1cf0B1 ARG 135 HD2 -1.19 0.10 -0.01 -0.04 3.22 2.08 1cf0B1 ARG 135 HD3 -0.37 -0.01 0.01 -0.04 3.22 2.81 1cf0B1 ARG 136 H -0.04 0.47 -0.28 -0.55 8.46 8.05 1cf0B1 ARG 136 HA -0.02 0.03 0.47 -0.75 4.34 4.07 1cf0B1 ARG 136 HB2 -0.10 0.18 0.11 -0.04 1.90 2.06 1cf0B1 ARG 136 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.70 1cf0B1 ARG 136 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.61 1cf0B1 ARG 136 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 1cf0B1 ARG 136 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 1cf0B1 ARG 136 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1cf0B1 SER 137 H -0.02 0.34 -0.39 -0.55 8.46 7.84 1cf0B1 SER 137 HA 0.01 0.16 0.79 -0.75 4.49 4.70 1cf0B1 SER 137 HB2 0.13 -0.01 0.09 -0.04 3.95 4.11 1cf0B1 SER 137 HB3 0.06 -0.04 0.14 -0.04 3.93 4.06 1cf0B1 GLN 138 H 0.02 0.32 -0.51 -0.55 8.47 7.75 1cf0B1 GLN 138 HA -0.01 0.04 0.30 -0.75 4.36 3.94 1cf0B1 GLN 138 HB2 -0.04 0.14 -0.26 -0.04 2.15 1.95 1cf0B1 GLN 138 HB3 -0.08 -0.05 0.23 -0.04 2.02 2.07 1cf0B1 GLN 138 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 1cf0B1 GLN 138 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.33 1cf0B1 GLN 138 HE21 -0.01 0.16 0.01 -0.04 6.97 7.09 1cf0B1 GLN 138 HE22 -0.01 -0.04 -0.13 -0.04 7.69 7.47 1cf0B1 TYR 139 H 0.17 0.54 -0.20 -0.55 8.29 8.25 1cf0B1 TYR 139 HA 0.12 0.25 0.69 -0.75 4.56 4.87 1cf0B1 TYR 139 HB2 0.13 0.16 -0.03 -0.04 3.06 3.28 1cf0B1 TYR 139 HB3 0.27 -0.11 -0.02 -0.04 2.98 3.08 1cf0B1 TYR 139 HD2 0.31 0.03 -0.12 -0.04 7.15 7.34 1cf0B1 TYR 139 HE2 0.17 -0.01 -0.03 -0.04 6.85 6.94