============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 5 1.000 19.742 1.261 22.819 -99.200 -91.000 PHE 11 1.000 11.341 9.788 15.346 -99.200 -91.000 TYR 22 0.840 15.651 4.457 -0.617 -99.200 -91.000 TYR 42 0.840 4.288 1.574 13.479 -99.200 -91.000 HIS 57 0.900 2.174 -9.065 14.515 -99.200 -91.000 HIS 62 0.900 3.065 -4.789 22.105 -99.200 -91.000 HIS 81 0.900 3.507 20.396 19.119 -99.200 -91.000 HIS 89 0.900 4.959 5.518 26.935 -99.200 -91.000 PHE 93 1.000 13.843 9.135 20.536 -99.200 -91.000 TYR 100 0.840 8.851 18.859 3.153 -99.200 -91.000 TRP 112 1.040 12.766 17.854 22.381 -99.200 -91.000 TRP6 112 1.020 11.146 16.093 22.178 -99.200 -91.000 HIS 118 0.900 16.693 12.744 23.891 -99.200 -91.000 TYR 130 0.840 16.249 9.786 1.856 -99.200 -91.000 TYR 131 0.840 18.040 10.399 6.478 -99.200 -91.000 PHE 137 1.000 22.041 22.849 7.087 -99.200 -91.000 PHE 146 1.000 24.969 30.145 12.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a33A1 GLN 9 HA -0.02 -0.10 0.18 -0.75 4.36 3.67 2a33A1 GLN 9 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.05 2a33A1 GLN 9 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.90 2a33A1 GLN 9 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.23 2a33A1 GLN 9 HG3 -0.04 0.11 -0.34 -0.04 2.39 2.08 2a33A1 GLN 9 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 2a33A1 GLN 9 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2a33A1 LYS 10 H -0.03 0.05 0.07 -0.55 8.42 7.96 2a33A1 LYS 10 HA -0.03 0.17 0.88 -0.75 4.32 4.59 2a33A1 LYS 10 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.79 2a33A1 LYS 10 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 2a33A1 LYS 10 HG2 -0.04 0.28 -0.09 -0.04 1.46 1.57 2a33A1 LYS 10 HG3 -0.02 0.02 0.10 -0.04 1.46 1.51 2a33A1 LYS 10 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2a33A1 LYS 10 HD3 -0.01 0.02 0.00 -0.04 1.68 1.64 2a33A1 LYS 10 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2a33A1 LYS 10 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2a33A1 SER 11 H -0.04 0.22 0.14 -0.55 8.46 8.24 2a33A1 SER 11 HA -0.14 -0.00 0.51 -0.75 4.49 4.11 2a33A1 SER 11 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2a33A1 SER 11 HB3 -0.01 0.20 0.15 -0.04 3.93 4.22 2a33A1 LYS 12 H -0.47 0.14 0.17 -0.55 8.42 7.70 2a33A1 LYS 12 HA -0.18 0.13 0.61 -0.75 4.32 4.12 2a33A1 LYS 12 HB2 -0.21 -0.03 0.18 -0.04 1.87 1.77 2a33A1 LYS 12 HB3 -0.24 0.02 0.14 -0.04 1.79 1.67 2a33A1 LYS 12 HG2 -0.99 -0.07 0.12 -0.04 1.46 0.48 2a33A1 LYS 12 HG3 -0.89 0.00 -0.07 -0.04 1.46 0.46 2a33A1 LYS 12 HD2 -0.14 -0.08 0.09 -0.04 1.69 1.52 2a33A1 LYS 12 HD3 -0.20 0.19 0.17 -0.04 1.68 1.79 2a33A1 LYS 12 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 2a33A1 LYS 12 HE3 0.04 -0.07 0.06 -0.04 2.99 2.98 2a33A1 PHE 13 H -0.27 0.05 -0.43 -0.55 8.34 7.14 2a33A1 PHE 13 HA -0.02 0.15 0.83 -0.75 4.62 4.82 2a33A1 PHE 13 HB2 -0.03 0.01 -0.12 -0.04 3.15 2.97 2a33A1 PHE 13 HB3 -0.05 0.01 -0.18 -0.04 3.06 2.80 2a33A1 PHE 13 HD2 -0.02 0.04 -0.16 -0.04 7.28 7.10 2a33A1 PHE 13 HE2 0.00 0.05 -0.11 -0.04 7.38 7.28 2a33A1 PHE 13 HZ 0.01 0.30 -0.38 -0.04 7.32 7.21 2a33A1 ARG 14 H 0.10 0.13 0.16 -0.55 8.46 8.30 2a33A1 ARG 14 HA 0.05 0.25 0.83 -0.75 4.34 4.72 2a33A1 ARG 14 HB2 0.04 -0.01 0.09 -0.04 1.90 1.99 2a33A1 ARG 14 HB3 0.04 -0.02 0.07 -0.04 1.80 1.84 2a33A1 ARG 14 HG2 0.02 0.02 -0.01 -0.04 1.67 1.67 2a33A1 ARG 14 HG3 0.04 0.01 -0.06 -0.04 1.67 1.61 2a33A1 ARG 14 HD2 0.03 -0.03 0.00 -0.04 3.22 3.19 2a33A1 ARG 14 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2a33A1 ARG 15 H 0.04 0.11 0.16 -0.55 8.46 8.22 2a33A1 ARG 15 HA 0.00 0.33 0.88 -0.75 4.34 4.80 2a33A1 ARG 15 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 2a33A1 ARG 15 HB3 -0.02 -0.01 -0.12 -0.04 1.80 1.61 2a33A1 ARG 15 HG2 0.02 -0.04 -0.23 -0.04 1.67 1.38 2a33A1 ARG 15 HG3 0.04 0.01 -0.32 -0.04 1.67 1.35 2a33A1 ARG 15 HD2 0.05 0.06 -0.06 -0.04 3.22 3.22 2a33A1 ARG 15 HD3 0.05 -0.09 -0.09 -0.04 3.22 3.05 2a33A1 ILE 16 H -0.07 0.68 0.24 -0.55 8.25 8.55 2a33A1 ILE 16 HA -0.28 0.12 0.95 -0.75 4.18 4.22 2a33A1 ILE 16 HB -0.12 0.01 -0.03 -0.04 1.89 1.70 2a33A1 ILE 16 HG12 -0.46 0.02 -0.12 -0.04 1.49 0.88 2a33A1 ILE 16 HG13 -0.12 -0.02 -0.41 -0.04 1.21 0.62 2a33A1 ILE 16 HG23 -0.23 -0.01 -0.40 -0.04 0.93 0.25 2a33A1 ILE 16 HD13 -0.19 -0.00 -0.18 -0.04 0.88 0.46 2a33A1 CYS 17 H -0.43 0.70 0.36 -0.55 8.50 8.59 2a33A1 CYS 17 HA -0.13 0.28 0.87 -0.75 4.58 4.85 2a33A1 CYS 17 HB2 -0.19 0.03 -0.03 -0.04 2.97 2.73 2a33A1 CYS 17 HB3 -0.38 0.01 0.15 -0.04 2.97 2.72 2a33A1 VAL 18 H -0.08 0.64 0.37 -0.55 8.24 8.62 2a33A1 VAL 18 HA -0.19 0.30 1.09 -0.75 4.13 4.57 2a33A1 VAL 18 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2a33A1 VAL 18 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.73 2a33A1 VAL 18 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.66 2a33A1 PHE 19 H -0.10 0.62 0.35 -0.55 8.34 8.65 2a33A1 PHE 19 HA 0.06 0.10 0.89 -0.75 4.62 4.92 2a33A1 PHE 19 HB2 0.04 -0.02 0.16 -0.04 3.15 3.28 2a33A1 PHE 19 HB3 0.03 -0.09 0.09 -0.04 3.06 3.04 2a33A1 PHE 19 HD2 0.02 -0.03 -0.12 -0.04 7.28 7.11 2a33A1 PHE 19 HE2 -0.05 0.06 -0.16 -0.04 7.38 7.19 2a33A1 PHE 19 HZ -0.11 0.10 -0.10 -0.04 7.32 7.17 2a33A1 CYS 20 H 0.17 0.28 0.18 -0.55 8.50 8.58 2a33A1 CYS 20 HA 0.10 0.18 0.45 -0.75 4.58 4.55 2a33A1 CYS 20 HB2 0.02 -0.01 0.15 -0.04 2.97 3.09 2a33A1 CYS 20 HB3 0.07 0.04 -0.01 -0.04 2.97 3.02 2a33A1 GLY 21 H -0.03 0.64 0.36 -0.55 8.43 8.86 2a33A1 GLY 21 HA2 -0.01 -0.22 0.56 -0.51 4.01 3.82 2a33A1 GLY 21 HA3 -0.07 0.06 0.45 -0.51 4.01 3.94 2a33A1 SER 22 H -0.00 0.01 0.26 -0.55 8.46 8.18 2a33A1 SER 22 HA 0.02 0.32 0.65 -0.75 4.49 4.72 2a33A1 SER 22 HB2 0.01 0.05 0.09 -0.04 3.95 4.05 2a33A1 SER 22 HB3 0.01 0.08 0.14 -0.04 3.93 4.13 2a33A1 SER 23 H -0.03 -0.09 -0.02 -0.55 8.46 7.77 2a33A1 SER 23 HA -0.02 0.22 0.80 -0.75 4.49 4.74 2a33A1 SER 23 HB2 -0.07 -0.04 0.00 -0.04 3.95 3.81 2a33A1 SER 23 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.88 2a33A1 GLN 24 H -0.01 0.19 0.13 -0.55 8.47 8.23 2a33A1 GLN 24 HA -0.01 0.09 0.56 -0.75 4.36 4.25 2a33A1 GLN 24 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 2a33A1 GLN 24 HB3 0.02 0.09 -0.03 -0.04 2.02 2.06 2a33A1 GLN 24 HG2 0.00 -0.06 -0.04 -0.04 2.40 2.26 2a33A1 GLN 24 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 2a33A1 GLN 24 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2a33A1 GLN 24 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2a33A1 GLY 25 H -0.03 -0.06 -0.13 -0.55 8.43 7.66 2a33A1 GLY 25 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.75 2a33A1 GLY 25 HA3 -0.04 0.12 0.51 -0.51 4.01 4.09 2a33A1 LYS 26 H 0.16 0.10 0.14 -0.55 8.42 8.27 2a33A1 LYS 26 HA 0.05 0.18 0.42 -0.75 4.32 4.21 2a33A1 LYS 26 HB2 0.11 -0.02 0.13 -0.04 1.87 2.04 2a33A1 LYS 26 HB3 0.04 0.05 0.06 -0.04 1.79 1.91 2a33A1 LYS 26 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 2a33A1 LYS 26 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 2a33A1 LYS 26 HD2 0.03 0.01 0.02 -0.04 1.69 1.72 2a33A1 LYS 26 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 2a33A1 LYS 26 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2a33A1 LYS 26 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 2a33A1 LYS 27 H 0.26 0.04 -0.04 -0.55 8.42 8.12 2a33A1 LYS 27 HA -0.06 0.24 0.75 -0.75 4.32 4.49 2a33A1 LYS 27 HB2 -0.81 -0.02 0.13 -0.04 1.87 1.13 2a33A1 LYS 27 HB3 -0.36 -0.12 0.04 -0.04 1.79 1.32 2a33A1 LYS 27 HG2 -0.10 0.07 0.01 -0.04 1.46 1.40 2a33A1 LYS 27 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2a33A1 LYS 27 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 2a33A1 LYS 27 HD3 -0.29 -0.02 0.02 -0.04 1.68 1.35 2a33A1 LYS 27 HE2 -0.06 0.03 0.02 -0.04 2.99 2.95 2a33A1 LYS 27 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 2a33A1 SER 28 H -0.06 0.24 0.20 -0.55 8.46 8.29 2a33A1 SER 28 HA -0.01 0.14 0.36 -0.75 4.49 4.22 2a33A1 SER 28 HB2 -0.02 0.04 0.11 -0.04 3.95 4.03 2a33A1 SER 28 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 2a33A1 SER 29 H -0.17 0.07 -0.27 -0.55 8.46 7.54 2a33A1 SER 29 HA -0.08 0.09 0.43 -0.75 4.49 4.18 2a33A1 SER 29 HB2 -0.13 0.03 0.04 -0.04 3.95 3.85 2a33A1 SER 29 HB3 -0.14 0.05 0.09 -0.04 3.93 3.89 2a33A1 TYR 30 H -0.29 0.33 -0.30 -0.55 8.29 7.48 2a33A1 TYR 30 HA -0.05 0.03 0.47 -0.75 4.56 4.25 2a33A1 TYR 30 HB2 -0.06 0.26 0.16 -0.04 3.06 3.37 2a33A1 TYR 30 HB3 -0.09 0.04 0.03 -0.04 2.98 2.91 2a33A1 TYR 30 HD2 -0.08 -0.04 0.05 -0.04 7.15 7.04 2a33A1 TYR 30 HE2 -0.04 0.05 0.05 -0.04 6.85 6.87 2a33A1 GLN 31 H 0.06 0.26 -0.12 -0.55 8.47 8.12 2a33A1 GLN 31 HA 0.04 0.06 0.42 -0.75 4.36 4.12 2a33A1 GLN 31 HB2 0.02 0.07 0.17 -0.04 2.15 2.36 2a33A1 GLN 31 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 2a33A1 GLN 31 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 2a33A1 GLN 31 HG3 0.04 0.03 0.01 -0.04 2.39 2.44 2a33A1 GLN 31 HE21 0.06 -0.03 -0.40 -0.04 6.97 6.56 2a33A1 GLN 31 HE22 0.09 0.39 -0.03 -0.04 7.69 8.11 2a33A1 ASP 32 H 0.00 0.57 -0.02 -0.55 8.40 8.40 2a33A1 ASP 32 HA 0.00 0.05 0.45 -0.75 4.63 4.38 2a33A1 ASP 32 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 2a33A1 ASP 32 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 2a33A1 ALA 33 H 0.03 0.47 -0.28 -0.55 8.40 8.07 2a33A1 ALA 33 HA 0.02 -0.04 0.42 -0.75 4.34 3.98 2a33A1 ALA 33 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 2a33A1 ALA 34 H 0.03 0.42 -0.17 -0.55 8.40 8.13 2a33A1 ALA 34 HA 0.01 0.02 0.52 -0.75 4.34 4.13 2a33A1 ALA 34 HB3 0.00 0.03 0.14 -0.04 1.41 1.55 2a33A1 VAL 35 H 0.00 0.50 -0.08 -0.55 8.24 8.12 2a33A1 VAL 35 HA -0.01 0.12 0.57 -0.75 4.13 4.06 2a33A1 VAL 35 HB -0.00 0.05 0.14 -0.04 2.12 2.27 2a33A1 VAL 35 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 2a33A1 VAL 35 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 2a33A1 ASP 36 H 0.00 0.67 -0.06 -0.55 8.40 8.47 2a33A1 ASP 36 HA 0.00 0.05 0.35 -0.75 4.63 4.27 2a33A1 ASP 36 HB2 0.01 0.05 0.20 -0.04 2.71 2.93 2a33A1 ASP 36 HB3 0.01 -0.15 0.05 -0.04 2.70 2.57 2a33A1 LEU 37 H 0.00 0.54 -0.24 -0.55 8.37 8.13 2a33A1 LEU 37 HA 0.00 -0.06 0.37 -0.75 4.35 3.91 2a33A1 LEU 37 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2a33A1 LEU 37 HB3 -0.01 0.13 0.13 -0.04 1.64 1.85 2a33A1 LEU 37 HG -0.02 0.06 -0.24 -0.04 1.64 1.40 2a33A1 LEU 37 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2a33A1 LEU 37 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2a33A1 GLY 38 H -0.02 0.43 -0.18 -0.55 8.43 8.11 2a33A1 GLY 38 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 2a33A1 GLY 38 HA3 -0.03 0.09 0.32 -0.51 4.01 3.88 2a33A1 ASN 39 H -0.01 0.56 -0.14 -0.55 8.53 8.40 2a33A1 ASN 39 HA -0.01 0.08 0.40 -0.75 4.76 4.48 2a33A1 ASN 39 HB2 -0.00 0.01 0.09 -0.04 2.88 2.93 2a33A1 ASN 39 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.73 2a33A1 ASN 39 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.88 2a33A1 ASN 39 HD22 -0.00 -0.08 -0.09 -0.04 7.74 7.52 2a33A1 GLU 40 H -0.00 0.45 -0.30 -0.55 8.60 8.19 2a33A1 GLU 40 HA 0.01 0.01 0.48 -0.75 4.29 4.03 2a33A1 GLU 40 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2a33A1 GLU 40 HB3 0.01 0.10 0.08 -0.04 1.99 2.13 2a33A1 GLU 40 HG2 0.02 -0.11 -0.45 -0.04 2.34 1.76 2a33A1 GLU 40 HG3 0.02 0.08 -0.21 -0.04 2.34 2.20 2a33A1 LEU 41 H -0.00 0.57 -0.07 -0.55 8.37 8.31 2a33A1 LEU 41 HA 0.02 0.01 0.46 -0.75 4.35 4.08 2a33A1 LEU 41 HB2 -0.02 0.11 0.10 -0.04 1.64 1.80 2a33A1 LEU 41 HB3 -0.01 0.15 -0.09 -0.04 1.64 1.64 2a33A1 LEU 41 HG -0.02 0.21 -0.01 -0.04 1.64 1.77 2a33A1 LEU 41 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2a33A1 LEU 41 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.66 2a33A1 VAL 42 H -0.01 0.54 -0.09 -0.55 8.24 8.14 2a33A1 VAL 42 HA -0.00 0.06 0.43 -0.75 4.13 3.87 2a33A1 VAL 42 HB -0.01 0.04 0.16 -0.04 2.12 2.27 2a33A1 VAL 42 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2a33A1 VAL 42 HG23 -0.01 0.06 0.06 -0.04 0.95 1.01 2a33A1 SER 43 H 0.00 0.47 -0.22 -0.55 8.46 8.17 2a33A1 SER 43 HA 0.00 0.01 0.36 -0.75 4.49 4.11 2a33A1 SER 43 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 2a33A1 SER 43 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2a33A1 ARG 44 H 0.01 0.32 -0.53 -0.55 8.46 7.72 2a33A1 ARG 44 HA 0.01 0.14 0.76 -0.75 4.34 4.50 2a33A1 ARG 44 HB2 0.04 0.05 0.09 -0.04 1.90 2.03 2a33A1 ARG 44 HB3 0.04 -0.08 0.14 -0.04 1.80 1.85 2a33A1 ARG 44 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2a33A1 ARG 44 HG3 0.03 0.26 0.01 -0.04 1.67 1.93 2a33A1 ARG 44 HD2 0.07 -0.03 -0.07 -0.04 3.22 3.15 2a33A1 ARG 44 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 2a33A1 ASN 45 H 0.01 0.44 -0.30 -0.55 8.53 8.13 2a33A1 ASN 45 HA 0.01 0.03 0.30 -0.75 4.76 4.35 2a33A1 ASN 45 HB2 0.01 0.10 0.04 -0.04 2.88 2.99 2a33A1 ASN 45 HB3 0.01 -0.08 0.21 -0.04 2.79 2.89 2a33A1 ASN 45 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.92 2a33A1 ASN 45 HD22 -0.00 0.00 -0.09 -0.04 7.74 7.62 2a33A1 ILE 46 H 0.02 0.54 -0.08 -0.55 8.25 8.19 2a33A1 ILE 46 HA 0.04 0.27 0.79 -0.75 4.18 4.53 2a33A1 ILE 46 HB 0.03 -0.14 -0.01 -0.04 1.89 1.73 2a33A1 ILE 46 HG12 0.11 0.26 -0.16 -0.04 1.49 1.66 2a33A1 ILE 46 HG13 0.06 0.04 -0.36 -0.04 1.21 0.92 2a33A1 ILE 46 HG23 0.04 0.02 -0.37 -0.04 0.93 0.57 2a33A1 ILE 46 HD13 0.17 -0.06 -0.10 -0.04 0.88 0.85 2a33A1 ASP 47 H 0.03 0.69 0.30 -0.55 8.40 8.87 2a33A1 ASP 47 HA 0.02 0.10 0.79 -0.75 4.63 4.78 2a33A1 ASP 47 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 2a33A1 ASP 47 HB3 0.04 0.08 0.14 -0.04 2.70 2.93 2a33A1 LEU 48 H -0.03 0.52 0.28 -0.55 8.37 8.60 2a33A1 LEU 48 HA -0.04 0.22 0.92 -0.75 4.35 4.69 2a33A1 LEU 48 HB2 -0.07 0.01 -0.05 -0.04 1.64 1.49 2a33A1 LEU 48 HB3 -0.08 -0.03 0.12 -0.04 1.64 1.61 2a33A1 LEU 48 HG -0.03 -0.04 -0.50 -0.04 1.64 1.04 2a33A1 LEU 48 HD13 -0.06 0.04 -0.01 -0.04 0.93 0.85 2a33A1 LEU 48 HD23 -0.32 -0.02 -0.22 -0.04 0.89 0.29 2a33A1 VAL 49 H -0.03 0.73 0.30 -0.55 8.24 8.68 2a33A1 VAL 49 HA 0.07 0.30 0.91 -0.75 4.13 4.66 2a33A1 VAL 49 HB -0.02 -0.07 -0.10 -0.04 2.12 1.89 2a33A1 VAL 49 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 2a33A1 VAL 49 HG23 0.03 0.01 -0.23 -0.04 0.95 0.71 2a33A1 TYR 50 H 0.21 0.71 0.38 -0.55 8.29 9.03 2a33A1 TYR 50 HA 0.02 0.18 0.60 -0.75 4.56 4.61 2a33A1 TYR 50 HB2 0.01 0.03 0.24 -0.04 3.06 3.30 2a33A1 TYR 50 HB3 -0.02 0.06 -0.24 -0.04 2.98 2.75 2a33A1 TYR 50 HD2 -0.01 0.09 -0.15 -0.04 7.15 7.04 2a33A1 TYR 50 HE2 -0.02 0.17 -0.17 -0.04 6.85 6.79 2a33A1 GLY 51 H 0.00 0.17 0.20 -0.55 8.43 8.26 2a33A1 GLY 51 HA2 -0.10 0.29 0.57 -0.51 4.01 4.27 2a33A1 GLY 51 HA3 -0.05 -0.05 0.40 -0.51 4.01 3.80 2a33A1 GLY 52 H -1.91 0.05 -0.38 -0.55 8.43 5.63 2a33A1 GLY 52 HA2 -0.79 0.07 0.20 -0.51 4.01 2.98 2a33A1 GLY 52 HA3 -0.32 0.12 0.13 -0.51 4.01 3.42 2a33A1 GLY 53 H -0.09 -0.03 -0.21 -0.55 8.43 7.55 2a33A1 GLY 53 HA2 0.03 -0.01 0.57 -0.51 4.01 4.09 2a33A1 GLY 53 HA3 0.09 0.01 0.35 -0.51 4.01 3.95 2a33A1 SER 54 H 0.04 0.06 0.18 -0.55 8.46 8.20 2a33A1 SER 54 HA 0.08 0.28 0.25 -0.75 4.49 4.34 2a33A1 SER 54 HB2 0.02 0.01 0.19 -0.04 3.95 4.12 2a33A1 SER 54 HB3 0.03 0.11 0.12 -0.04 3.93 4.15 2a33A1 ILE 55 H 0.05 0.01 0.15 -0.55 8.25 7.90 2a33A1 ILE 55 HA 0.02 0.18 0.80 -0.75 4.18 4.42 2a33A1 ILE 55 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 2a33A1 ILE 55 HG12 0.02 -0.07 0.13 -0.04 1.49 1.53 2a33A1 ILE 55 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 2a33A1 ILE 55 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.86 2a33A1 ILE 55 HD13 0.01 0.01 0.03 -0.04 0.88 0.88 2a33A1 GLY 56 H 0.01 0.02 0.07 -0.55 8.43 7.99 2a33A1 GLY 56 HA2 0.00 -0.14 -0.10 -0.51 4.01 3.25 2a33A1 GLY 56 HA3 0.00 0.04 -0.35 -0.51 4.01 3.20 2a33A1 LEU 57 H -0.01 0.40 -0.01 -0.55 8.37 8.21 2a33A1 LEU 57 HA 0.00 -0.01 0.25 -0.75 4.35 3.84 2a33A1 LEU 57 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 2a33A1 LEU 57 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 2a33A1 LEU 57 HG -0.06 0.19 0.12 -0.04 1.64 1.85 2a33A1 LEU 57 HD13 -0.13 -0.00 0.04 -0.04 0.93 0.80 2a33A1 LEU 57 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2a33A1 GLY 59 HA2 0.03 0.06 0.06 -0.51 4.01 3.64 2a33A1 GLY 59 HA3 0.02 0.12 -0.40 -0.51 4.01 3.25 2a33A1 LEU 60 H -0.00 0.45 -1.02 -0.55 8.37 7.25 2a33A1 LEU 60 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2a33A1 LEU 60 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2a33A1 LEU 60 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 2a33A1 LEU 60 HG 0.00 0.20 -0.12 -0.04 1.64 1.68 2a33A1 LEU 60 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 2a33A1 LEU 60 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 2a33A1 VAL 61 H -0.04 0.64 0.15 -0.55 8.24 8.43 2a33A1 VAL 61 HA -0.05 0.12 0.44 -0.75 4.13 3.88 2a33A1 VAL 61 HB -0.03 -0.05 0.14 -0.04 2.12 2.13 2a33A1 VAL 61 HG13 -0.08 0.06 -0.06 -0.04 0.97 0.85 2a33A1 VAL 61 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.76 2a33A1 SER 62 H -0.23 0.17 -0.36 -0.55 8.46 7.49 2a33A1 SER 62 HA -0.32 0.05 0.20 -0.75 4.49 3.67 2a33A1 SER 62 HB2 -0.51 0.07 -0.09 -0.04 3.95 3.38 2a33A1 SER 62 HB3 -1.40 -0.07 -0.07 -0.04 3.93 2.35 2a33A1 GLN 63 H -0.09 0.56 -0.11 -0.55 8.47 8.27 2a33A1 GLN 63 HA 0.00 0.03 0.45 -0.75 4.36 4.09 2a33A1 GLN 63 HB2 -0.02 0.12 0.14 -0.04 2.15 2.34 2a33A1 GLN 63 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 2a33A1 GLN 63 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.29 2a33A1 GLN 63 HG3 0.03 -0.06 -0.11 -0.04 2.39 2.21 2a33A1 GLN 63 HE21 0.07 0.02 0.02 -0.04 6.97 7.04 2a33A1 GLN 63 HE22 0.11 -0.06 0.03 -0.04 7.69 7.74 2a33A1 ALA 64 H -0.03 0.57 -0.19 -0.55 8.40 8.19 2a33A1 ALA 64 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 2a33A1 ALA 64 HB3 -0.02 0.00 0.14 -0.04 1.41 1.49 2a33A1 VAL 65 H -0.05 0.48 -0.21 -0.55 8.24 7.91 2a33A1 VAL 65 HA -0.02 0.06 0.28 -0.75 4.13 3.70 2a33A1 VAL 65 HB -0.07 0.07 0.05 -0.04 2.12 2.13 2a33A1 VAL 65 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2a33A1 VAL 65 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 2a33A1 HIS 66 H 0.06 0.55 -0.15 -0.55 8.41 8.33 2a33A1 HIS 66 HA -0.01 0.20 0.45 -0.75 4.63 4.52 2a33A1 HIS 66 HB2 -0.04 0.03 0.04 -0.04 3.26 3.25 2a33A1 HIS 66 HB3 -0.03 0.03 0.17 -0.04 3.20 3.33 2a33A1 HIS 66 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 2a33A1 HIS 66 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2a33A1 ASP 67 H 0.07 0.70 0.03 -0.55 8.40 8.64 2a33A1 ASP 67 HA -0.07 -0.02 0.45 -0.75 4.63 4.23 2a33A1 ASP 67 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 2a33A1 ASP 67 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 2a33A1 GLY 68 H -0.03 0.45 -0.37 -0.55 8.43 7.94 2a33A1 GLY 68 HA2 -0.03 -0.03 0.46 -0.51 4.01 3.90 2a33A1 GLY 68 HA3 -0.02 0.01 0.30 -0.51 4.01 3.78 2a33A1 GLY 69 H -0.11 0.55 -0.43 -0.55 8.43 7.90 2a33A1 GLY 69 HA2 -0.10 -0.03 0.31 -0.51 4.01 3.68 2a33A1 GLY 69 HA3 -0.05 0.06 0.67 -0.51 4.01 4.18 2a33A1 ARG 70 H -0.02 0.36 -0.03 -0.55 8.46 8.22 2a33A1 ARG 70 HA 0.03 0.15 0.79 -0.75 4.34 4.55 2a33A1 ARG 70 HB2 0.01 0.02 -0.02 -0.04 1.90 1.87 2a33A1 ARG 70 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 2a33A1 ARG 70 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.51 2a33A1 ARG 70 HG3 0.01 0.15 -0.14 -0.04 1.67 1.64 2a33A1 ARG 70 HD2 0.00 0.03 -0.25 -0.04 3.22 2.96 2a33A1 ARG 70 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2a33A1 HIS 71 H 0.12 0.12 0.14 -0.55 8.41 8.26 2a33A1 HIS 71 HA 0.04 0.12 0.54 -0.75 4.63 4.57 2a33A1 HIS 71 HB2 0.01 0.03 0.05 -0.04 3.26 3.32 2a33A1 HIS 71 HB3 0.01 -0.01 0.09 -0.04 3.20 3.26 2a33A1 HIS 71 HD2 0.01 0.01 -0.11 -0.04 6.97 6.83 2a33A1 HIS 71 HE1 0.03 -0.06 0.07 -0.04 7.75 7.74 2a33A1 VAL 72 H -0.26 0.14 0.21 -0.55 8.24 7.79 2a33A1 VAL 72 HA -0.13 0.21 0.91 -0.75 4.13 4.37 2a33A1 VAL 72 HB -0.05 -0.07 0.02 -0.04 2.12 1.97 2a33A1 VAL 72 HG13 -0.06 -0.00 -0.26 -0.04 0.97 0.60 2a33A1 VAL 72 HG23 -0.05 0.05 -0.21 -0.04 0.95 0.70 2a33A1 ILE 73 H -0.06 0.74 0.26 -0.55 8.25 8.64 2a33A1 ILE 73 HA -0.08 0.17 0.88 -0.75 4.18 4.39 2a33A1 ILE 73 HB -0.01 0.02 0.22 -0.04 1.89 2.08 2a33A1 ILE 73 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 2a33A1 ILE 73 HG13 -0.23 -0.06 -0.30 -0.04 1.21 0.58 2a33A1 ILE 73 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2a33A1 ILE 73 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 2a33A1 GLY 74 H 0.04 0.78 0.17 -0.55 8.43 8.87 2a33A1 GLY 74 HA2 -0.28 0.09 0.79 -0.51 4.01 4.10 2a33A1 GLY 74 HA3 -0.19 0.03 0.27 -0.51 4.01 3.60 2a33A1 ILE 75 H -0.17 0.48 0.23 -0.55 8.25 8.24 2a33A1 ILE 75 HA -0.02 0.26 1.04 -0.75 4.18 4.70 2a33A1 ILE 75 HB 0.03 0.01 0.08 -0.04 1.89 1.96 2a33A1 ILE 75 HG12 0.02 0.01 -0.29 -0.04 1.49 1.20 2a33A1 ILE 75 HG13 0.02 0.04 -0.29 -0.04 1.21 0.94 2a33A1 ILE 75 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2a33A1 ILE 75 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.86 2a33A1 ILE 76 H -0.02 0.75 0.34 -0.55 8.25 8.77 2a33A1 ILE 76 HA -0.04 0.18 0.85 -0.75 4.18 4.42 2a33A1 ILE 76 HB -0.03 0.06 0.02 -0.04 1.89 1.90 2a33A1 ILE 76 HG12 -0.03 0.01 -0.24 -0.04 1.49 1.19 2a33A1 ILE 76 HG13 -0.02 -0.14 -0.18 -0.04 1.21 0.83 2a33A1 ILE 76 HG23 -0.09 0.02 -0.29 -0.04 0.93 0.54 2a33A1 ILE 76 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 2a33A1 PRO 77 HA 0.00 0.19 0.63 -0.51 4.44 4.75 2a33A1 PRO 77 HB2 -0.01 -0.12 0.05 -0.04 2.28 2.16 2a33A1 PRO 77 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2a33A1 PRO 77 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 2a33A1 PRO 77 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2a33A1 PRO 77 HD2 -0.02 0.11 0.22 -0.04 3.68 3.95 2a33A1 PRO 77 HD3 -0.02 0.20 0.23 -0.04 3.65 4.03 2a33A1 LYS 78 H 0.00 0.64 0.20 -0.55 8.42 8.71 2a33A1 LYS 78 HA -0.00 0.07 0.20 -0.75 4.32 3.84 2a33A1 LYS 78 HB2 0.01 0.08 -0.21 -0.04 1.87 1.71 2a33A1 LYS 78 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.67 2a33A1 LYS 78 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 2a33A1 LYS 78 HG3 0.00 0.00 -0.06 -0.04 1.46 1.37 2a33A1 LYS 78 HD2 0.01 0.06 -0.13 -0.04 1.69 1.58 2a33A1 LYS 78 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2a33A1 LYS 78 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2a33A1 LYS 78 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2a33A1 THR 79 H -0.00 0.02 -0.30 -0.55 8.28 7.45 2a33A1 THR 79 HA -0.00 0.08 0.51 -0.75 4.39 4.23 2a33A1 THR 79 HB -0.01 0.01 -0.02 -0.04 4.32 4.26 2a33A1 THR 79 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2a33A1 LEU 80 H -0.01 0.14 -0.19 -0.55 8.37 7.77 2a33A1 LEU 80 HA -0.01 0.16 0.44 -0.75 4.35 4.19 2a33A1 LEU 80 HB2 -0.01 0.04 0.05 -0.04 1.64 1.67 2a33A1 LEU 80 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 2a33A1 LEU 80 HG -0.01 0.08 0.07 -0.04 1.64 1.74 2a33A1 LEU 80 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2a33A1 LEU 80 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2a33A1 VAL 90 HA -0.32 -0.10 0.20 -0.75 4.13 3.15 2a33A1 VAL 90 HB -0.93 -0.02 -0.02 -0.04 2.12 1.11 2a33A1 VAL 90 HG13 -0.23 -0.01 0.02 -0.04 0.97 0.71 2a33A1 VAL 90 HG23 -0.10 -0.00 -0.26 -0.04 0.95 0.54 2a33A1 GLY 91 H -0.15 0.01 0.08 -0.55 8.43 7.82 2a33A1 GLY 91 HA2 0.07 -0.08 0.42 -0.51 4.01 3.91 2a33A1 GLY 91 HA3 -0.02 0.13 0.41 -0.51 4.01 4.02 2a33A1 GLU 92 H -0.06 0.50 0.37 -0.55 8.60 8.86 2a33A1 GLU 92 HA 0.07 0.01 0.55 -0.75 4.29 4.16 2a33A1 GLU 92 HB2 0.26 -0.04 0.16 -0.04 2.09 2.42 2a33A1 GLU 92 HB3 -0.01 0.03 0.29 -0.04 1.99 2.26 2a33A1 GLU 92 HG2 0.04 -0.02 -0.29 -0.04 2.34 2.03 2a33A1 GLU 92 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 2a33A1 VAL 93 H 0.02 0.13 0.17 -0.55 8.24 8.02 2a33A1 VAL 93 HA -0.00 0.26 0.91 -0.75 4.13 4.54 2a33A1 VAL 93 HB 0.01 -0.08 0.09 -0.04 2.12 2.10 2a33A1 VAL 93 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 2a33A1 VAL 93 HG23 0.01 0.04 -0.24 -0.04 0.95 0.71 2a33A1 ARG 94 H -0.01 0.87 0.24 -0.55 8.46 9.01 2a33A1 ARG 94 HA 0.01 0.15 0.96 -0.75 4.34 4.70 2a33A1 ARG 94 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 2a33A1 ARG 94 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2a33A1 ARG 94 HG2 0.01 0.02 -0.15 -0.04 1.67 1.51 2a33A1 ARG 94 HG3 0.00 0.02 -0.21 -0.04 1.67 1.44 2a33A1 ARG 94 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 2a33A1 ARG 94 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2a33A1 ALA 95 H 0.01 0.19 0.06 -0.55 8.40 8.11 2a33A1 ALA 95 HA 0.00 0.37 0.85 -0.75 4.34 4.81 2a33A1 ALA 95 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.31 2a33A1 VAL 96 H 0.01 0.58 0.26 -0.55 8.24 8.54 2a33A1 VAL 96 HA 0.02 0.19 0.78 -0.75 4.13 4.37 2a33A1 VAL 96 HB 0.04 -0.11 -0.00 -0.04 2.12 2.00 2a33A1 VAL 96 HG13 0.04 0.04 -0.30 -0.04 0.97 0.71 2a33A1 VAL 96 HG23 0.04 0.05 -0.25 -0.04 0.95 0.75 2a33A1 ALA 97 H 0.03 0.16 0.11 -0.55 8.40 8.15 2a33A1 ALA 97 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2a33A1 ALA 97 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2a33A1 ASP 98 H 0.03 0.08 -0.09 -0.55 8.40 7.87 2a33A1 ASP 98 HA 0.00 0.22 0.76 -0.75 4.63 4.86 2a33A1 ASP 98 HB2 -0.02 0.08 0.15 -0.04 2.71 2.87 2a33A1 ASP 98 HB3 0.00 0.10 -0.17 -0.04 2.70 2.59 2a33A1 HIS 100 HA 0.05 0.03 0.32 -0.75 4.63 4.27 2a33A1 HIS 100 HB2 0.03 -0.06 0.04 -0.04 3.26 3.24 2a33A1 HIS 100 HB3 0.05 0.07 -0.08 -0.04 3.20 3.20 2a33A1 HIS 100 HD2 0.03 -0.02 0.06 -0.04 6.97 6.99 2a33A1 HIS 100 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 2a33A1 GLN 101 H 0.11 0.07 -0.74 -0.55 8.47 7.37 2a33A1 GLN 101 HA 0.08 0.11 0.45 -0.75 4.36 4.25 2a33A1 GLN 101 HB2 0.05 -0.14 0.04 -0.04 2.15 2.06 2a33A1 GLN 101 HB3 0.05 0.04 -0.03 -0.04 2.02 2.05 2a33A1 GLN 101 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2a33A1 GLN 101 HG3 0.04 -0.04 0.03 -0.04 2.39 2.37 2a33A1 GLN 101 HE21 0.03 0.06 -0.05 -0.04 6.97 6.97 2a33A1 GLN 101 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 2a33A1 ARG 102 H 0.07 0.53 0.26 -0.55 8.46 8.76 2a33A1 ARG 102 HA 0.07 0.07 0.44 -0.75 4.34 4.17 2a33A1 ARG 102 HB2 0.03 0.00 -0.13 -0.04 1.90 1.77 2a33A1 ARG 102 HB3 0.05 -0.07 -0.11 -0.04 1.80 1.63 2a33A1 ARG 102 HG2 0.06 -0.02 -0.37 -0.04 1.67 1.30 2a33A1 ARG 102 HG3 0.04 0.05 -0.24 -0.04 1.67 1.48 2a33A1 ARG 102 HD2 0.00 -0.12 -0.19 -0.04 3.22 2.87 2a33A1 ARG 102 HD3 0.01 -0.11 -0.09 -0.04 3.22 2.99 2a33A1 LYS 103 H 0.12 0.08 -0.25 -0.55 8.42 7.81 2a33A1 LYS 103 HA 0.16 0.06 0.35 -0.75 4.32 4.14 2a33A1 LYS 103 HB2 0.18 0.08 0.06 -0.04 1.87 2.15 2a33A1 LYS 103 HB3 0.13 0.04 -0.05 -0.04 1.79 1.86 2a33A1 LYS 103 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2a33A1 LYS 103 HG3 0.06 -0.08 -0.04 -0.04 1.46 1.36 2a33A1 LYS 103 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.69 2a33A1 LYS 103 HD3 0.20 0.05 0.03 -0.04 1.68 1.91 2a33A1 LYS 103 HE2 -0.15 0.05 -0.04 -0.04 2.99 2.82 2a33A1 LYS 103 HE3 -0.09 -0.07 -0.07 -0.04 2.99 2.72 2a33A1 ALA 104 H 0.16 0.35 -0.22 -0.55 8.40 8.14 2a33A1 ALA 104 HA 0.18 0.05 0.43 -0.75 4.34 4.25 2a33A1 ALA 104 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2a33A1 GLU 105 H 0.10 0.50 -0.19 -0.55 8.60 8.46 2a33A1 GLU 105 HA -0.01 0.01 0.39 -0.75 4.29 3.93 2a33A1 GLU 105 HB2 0.11 0.12 0.12 -0.04 2.09 2.41 2a33A1 GLU 105 HB3 0.20 -0.04 0.05 -0.04 1.99 2.17 2a33A1 GLU 105 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 2a33A1 GLU 105 HG3 0.10 -0.09 -0.04 -0.04 2.34 2.27 2a33A1 ALA 107 HA 0.53 -0.11 0.26 -0.75 4.34 4.26 2a33A1 ALA 107 HB3 0.44 -0.02 0.03 -0.04 1.41 1.81 2a33A1 LYS 108 H 0.01 0.62 -0.71 -0.55 8.42 7.79 2a33A1 LYS 108 HA -0.08 -0.02 0.28 -0.75 4.32 3.74 2a33A1 LYS 108 HB2 -0.16 0.15 0.11 -0.04 1.87 1.93 2a33A1 LYS 108 HB3 -0.59 0.01 0.10 -0.04 1.79 1.26 2a33A1 LYS 108 HG2 -0.26 0.00 -0.01 -0.04 1.46 1.16 2a33A1 LYS 108 HG3 -0.14 -0.04 0.03 -0.04 1.46 1.27 2a33A1 LYS 108 HD2 -0.14 -0.05 -0.04 -0.04 1.69 1.42 2a33A1 LYS 108 HD3 -0.46 -0.00 -0.05 -0.04 1.68 1.13 2a33A1 LYS 108 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2a33A1 LYS 108 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2a33A1 HIS 109 H -0.04 0.44 0.01 -0.55 8.41 8.28 2a33A1 HIS 109 HA 0.01 0.11 0.57 -0.75 4.63 4.57 2a33A1 HIS 109 HB2 0.03 0.08 0.04 -0.04 3.26 3.38 2a33A1 HIS 109 HB3 0.02 -0.08 0.11 -0.04 3.20 3.21 2a33A1 HIS 109 HD2 0.04 0.07 0.03 -0.04 6.97 7.07 2a33A1 HIS 109 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 2a33A1 SER 110 H -0.03 0.57 -0.34 -0.55 8.46 8.11 2a33A1 SER 110 HA -0.09 0.10 0.85 -0.75 4.49 4.60 2a33A1 SER 110 HB2 -0.46 0.10 -0.06 -0.04 3.95 3.49 2a33A1 SER 110 HB3 -0.46 -0.07 0.01 -0.04 3.93 3.37 2a33A1 ASP 111 H -0.18 0.58 0.37 -0.55 8.40 8.62 2a33A1 ASP 111 HA -0.04 0.20 0.88 -0.75 4.63 4.92 2a33A1 ASP 111 HB2 0.12 -0.01 0.19 -0.04 2.71 2.98 2a33A1 ASP 111 HB3 0.24 0.07 0.18 -0.04 2.70 3.15 2a33A1 ALA 112 H -0.49 0.19 0.32 -0.55 8.40 7.88 2a33A1 ALA 112 HA -0.29 0.21 0.45 -0.75 4.34 3.97 2a33A1 ALA 112 HB3 -0.75 0.01 -0.01 -0.04 1.41 0.61 2a33A1 PHE 113 H -0.05 0.62 0.30 -0.55 8.34 8.64 2a33A1 PHE 113 HA -0.30 0.26 1.03 -0.75 4.62 4.86 2a33A1 PHE 113 HB2 -0.03 -0.00 0.13 -0.04 3.15 3.20 2a33A1 PHE 113 HB3 -0.19 -0.06 -0.03 -0.04 3.06 2.74 2a33A1 PHE 113 HD2 -0.21 0.07 -0.13 -0.04 7.28 6.96 2a33A1 PHE 113 HE2 -0.12 0.04 -0.09 -0.04 7.38 7.17 2a33A1 PHE 113 HZ -0.02 0.08 -0.04 -0.04 7.32 7.30 2a33A1 ILE 114 H -0.20 0.72 0.41 -0.55 8.25 8.63 2a33A1 ILE 114 HA -0.01 0.30 1.00 -0.75 4.18 4.71 2a33A1 ILE 114 HB -0.08 -0.00 -0.02 -0.04 1.89 1.74 2a33A1 ILE 114 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.24 2a33A1 ILE 114 HG13 -0.13 0.02 -0.53 -0.04 1.21 0.53 2a33A1 ILE 114 HG23 0.00 -0.05 -0.35 -0.04 0.93 0.49 2a33A1 ILE 114 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.56 2a33A1 ALA 115 H 0.03 0.67 0.38 -0.55 8.40 8.94 2a33A1 ALA 115 HA 0.16 0.28 1.16 -0.75 4.34 5.19 2a33A1 ALA 115 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 2a33A1 LEU 116 H 0.10 0.42 0.26 -0.55 8.37 8.61 2a33A1 LEU 116 HA 0.13 0.12 0.81 -0.75 4.35 4.65 2a33A1 LEU 116 HB2 0.05 0.02 0.21 -0.04 1.64 1.89 2a33A1 LEU 116 HB3 0.00 0.01 0.22 -0.04 1.64 1.83 2a33A1 LEU 116 HG 0.04 -0.01 -0.01 -0.04 1.64 1.63 2a33A1 LEU 116 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 2a33A1 LEU 116 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 2a33A1 PRO 117 HA -0.43 0.08 0.61 -0.51 4.44 4.18 2a33A1 PRO 117 HB2 -0.82 -0.03 0.07 -0.04 2.28 1.46 2a33A1 PRO 117 HB3 -2.05 0.02 0.13 -0.04 2.02 0.08 2a33A1 PRO 117 HG2 -0.28 -0.01 0.16 -0.04 2.03 1.85 2a33A1 PRO 117 HG3 -0.36 0.02 0.18 -0.04 2.03 1.83 2a33A1 PRO 117 HD2 -0.04 0.07 0.30 -0.04 3.68 3.97 2a33A1 PRO 117 HD3 0.09 0.44 0.30 -0.04 3.65 4.44 2a33A1 GLY 118 H -0.08 0.39 0.26 -0.55 8.43 8.46 2a33A1 GLY 118 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.70 2a33A1 GLY 118 HA3 0.01 0.04 0.39 -0.51 4.01 3.93 2a33A1 GLY 119 H -0.02 0.00 0.11 -0.55 8.43 7.98 2a33A1 GLY 119 HA2 -0.08 0.28 0.60 -0.51 4.01 4.29 2a33A1 GLY 119 HA3 -0.11 -0.00 0.41 -0.51 4.01 3.79 2a33A1 TYR 120 H -0.18 0.19 0.17 -0.55 8.29 7.93 2a33A1 TYR 120 HA -0.02 0.14 0.32 -0.75 4.56 4.24 2a33A1 TYR 120 HB2 -0.03 -0.04 0.15 -0.04 3.06 3.10 2a33A1 TYR 120 HB3 -0.04 0.09 0.01 -0.04 2.98 3.01 2a33A1 TYR 120 HD2 -0.03 0.00 0.05 -0.04 7.15 7.13 2a33A1 TYR 120 HE2 -0.03 0.04 0.02 -0.04 6.85 6.83 2a33A1 GLY 121 H 0.08 0.01 -0.15 -0.55 8.43 7.82 2a33A1 GLY 121 HA2 -0.00 0.15 0.33 -0.51 4.01 3.98 2a33A1 GLY 121 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 2a33A1 THR 122 H 0.02 -0.05 -0.19 -0.55 8.28 7.51 2a33A1 THR 122 HA -0.02 0.09 0.42 -0.75 4.39 4.13 2a33A1 THR 122 HB 0.09 0.07 -0.17 -0.04 4.32 4.27 2a33A1 THR 122 HG23 0.19 0.06 -0.34 -0.04 1.22 1.08 2a33A1 LEU 123 H 0.05 0.44 -0.31 -0.55 8.37 8.01 2a33A1 LEU 123 HA 0.03 0.05 0.32 -0.75 4.35 4.00 2a33A1 LEU 123 HB2 0.12 0.01 -0.01 -0.04 1.64 1.72 2a33A1 LEU 123 HB3 0.09 0.04 0.06 -0.04 1.64 1.79 2a33A1 LEU 123 HG 0.01 0.03 -0.21 -0.04 1.64 1.42 2a33A1 LEU 123 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2a33A1 LEU 123 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2a33A1 GLU 124 H -0.04 0.59 -0.06 -0.55 8.60 8.54 2a33A1 GLU 124 HA -0.11 0.02 0.41 -0.75 4.29 3.85 2a33A1 GLU 124 HB2 -0.06 0.00 0.12 -0.04 2.09 2.12 2a33A1 GLU 124 HB3 -0.09 0.07 0.19 -0.04 1.99 2.11 2a33A1 GLU 124 HG2 -0.11 -0.01 0.01 -0.04 2.34 2.19 2a33A1 GLU 124 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.18 2a33A1 GLU 125 H -0.28 0.44 -0.23 -0.55 8.60 7.98 2a33A1 GLU 125 HA -0.51 0.04 0.41 -0.75 4.29 3.48 2a33A1 GLU 125 HB2 -0.98 0.04 0.14 -0.04 2.09 1.24 2a33A1 GLU 125 HB3 -2.01 0.03 -0.03 -0.04 1.99 -0.05 2a33A1 GLU 125 HG2 -0.33 0.00 0.00 -0.04 2.34 1.97 2a33A1 GLU 125 HG3 -0.28 0.04 0.07 -0.04 2.34 2.12 2a33A1 LEU 126 H -0.36 0.54 -0.11 -0.55 8.37 7.89 2a33A1 LEU 126 HA -0.08 0.06 0.38 -0.75 4.35 3.95 2a33A1 LEU 126 HB2 0.03 -0.01 0.04 -0.04 1.64 1.67 2a33A1 LEU 126 HB3 -0.08 0.05 0.13 -0.04 1.64 1.69 2a33A1 LEU 126 HG -0.07 0.01 -0.35 -0.04 1.64 1.18 2a33A1 LEU 126 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2a33A1 LEU 126 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.57 2a33A1 LEU 127 H -0.17 0.64 -0.09 -0.55 8.37 8.20 2a33A1 LEU 127 HA -0.11 0.02 0.42 -0.75 4.35 3.91 2a33A1 LEU 127 HB2 -0.13 0.08 0.11 -0.04 1.64 1.66 2a33A1 LEU 127 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 2a33A1 LEU 127 HG -0.05 0.00 0.02 -0.04 1.64 1.57 2a33A1 LEU 127 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2a33A1 LEU 127 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2a33A1 GLU 128 H -0.36 0.55 -0.24 -0.55 8.60 8.01 2a33A1 GLU 128 HA -0.51 0.01 0.65 -0.75 4.29 3.68 2a33A1 GLU 128 HB2 -0.44 0.03 0.13 -0.04 2.09 1.78 2a33A1 GLU 128 HB3 -0.74 0.14 0.14 -0.04 1.99 1.48 2a33A1 GLU 128 HG2 -2.46 0.03 -0.17 -0.04 2.34 -0.31 2a33A1 GLU 128 HG3 -0.75 -0.06 0.04 -0.04 2.34 1.53 2a33A1 VAL 129 H -0.54 0.47 -0.11 -0.55 8.24 7.51 2a33A1 VAL 129 HA -0.43 0.04 0.34 -0.75 4.13 3.32 2a33A1 VAL 129 HB -0.69 0.03 -0.01 -0.04 2.12 1.41 2a33A1 VAL 129 HG13 -0.78 0.02 -0.02 -0.04 0.97 0.16 2a33A1 VAL 129 HG23 -0.22 0.02 0.00 -0.04 0.95 0.71 2a33A1 ILE 130 H -0.18 0.40 -0.29 -0.55 8.25 7.63 2a33A1 ILE 130 HA 0.00 0.11 0.50 -0.75 4.18 4.03 2a33A1 ILE 130 HB -0.08 0.03 0.11 -0.04 1.89 1.91 2a33A1 ILE 130 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.38 2a33A1 ILE 130 HG13 -0.05 0.15 -0.02 -0.04 1.21 1.25 2a33A1 ILE 130 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2a33A1 ILE 130 HD13 -0.04 -0.04 -0.15 -0.04 0.88 0.60 2a33A1 THR 131 H -0.14 0.60 -0.07 -0.55 8.28 8.12 2a33A1 THR 131 HA 0.00 0.00 0.51 -0.75 4.39 4.15 2a33A1 THR 131 HB -0.12 0.08 0.15 -0.04 4.32 4.39 2a33A1 THR 131 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.18 2a33A1 TRP 132 H -0.02 0.66 -0.14 -0.55 7.97 7.92 2a33A1 TRP 132 HA 0.00 -0.02 0.40 -0.75 4.62 4.26 2a33A1 TRP 132 HB2 0.22 0.13 0.06 -0.04 3.23 3.60 2a33A1 TRP 132 HB3 0.22 -0.07 -0.06 -0.04 3.23 3.29 2a33A1 TRP 132 HD1 -0.00 -0.06 -0.07 -0.04 7.22 7.04 2a33A1 TRP 132 HE1 -0.04 -0.06 -0.04 -0.04 10.20 10.01 2a33A1 TRP 132 HE3 -0.06 0.04 -0.09 -0.04 7.59 7.43 2a33A1 TRP 132 HZ2 -0.08 -0.07 -0.07 -0.04 7.44 7.19 2a33A1 TRP 132 HZ3 -0.05 0.10 -0.08 -0.04 7.13 7.06 2a33A1 TRP 132 HH2 -0.03 -0.01 -0.18 -0.04 7.19 6.93 2a33A1 ALA 133 H 0.04 0.42 -0.31 -0.55 8.40 8.01 2a33A1 ALA 133 HA -0.40 0.24 0.54 -0.75 4.34 3.97 2a33A1 ALA 133 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 2a33A1 GLN 134 H 0.00 0.58 -0.02 -0.55 8.47 8.49 2a33A1 GLN 134 HA -0.00 0.00 0.50 -0.75 4.36 4.11 2a33A1 GLN 134 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 2a33A1 GLN 134 HB3 0.03 0.12 0.22 -0.04 2.02 2.34 2a33A1 GLN 134 HG2 0.02 0.02 -0.16 -0.04 2.40 2.24 2a33A1 GLN 134 HG3 0.01 -0.10 0.08 -0.04 2.39 2.34 2a33A1 GLN 134 HE21 0.03 0.03 0.04 -0.04 6.97 7.03 2a33A1 GLN 134 HE22 0.02 -0.12 0.05 -0.04 7.69 7.60 2a33A1 LEU 135 H 0.06 0.56 -0.16 -0.55 8.37 8.29 2a33A1 LEU 135 HA 0.03 0.07 0.69 -0.75 4.35 4.39 2a33A1 LEU 135 HB2 0.10 0.03 0.08 -0.04 1.64 1.81 2a33A1 LEU 135 HB3 0.04 -0.06 0.13 -0.04 1.64 1.71 2a33A1 LEU 135 HG 0.08 0.15 0.02 -0.04 1.64 1.85 2a33A1 LEU 135 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.93 2a33A1 LEU 135 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 2a33A1 GLY 136 H -0.01 0.42 -0.50 -0.55 8.43 7.80 2a33A1 GLY 136 HA2 -0.02 0.10 0.31 -0.51 4.01 3.89 2a33A1 GLY 136 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2a33A1 ILE 137 H 0.02 0.40 -0.17 -0.55 8.25 7.95 2a33A1 ILE 137 HA -0.03 0.04 0.50 -0.75 4.18 3.94 2a33A1 ILE 137 HB 0.06 0.03 0.08 -0.04 1.89 2.02 2a33A1 ILE 137 HG12 -0.10 -0.04 -0.00 -0.04 1.49 1.31 2a33A1 ILE 137 HG13 -0.01 0.08 -0.10 -0.04 1.21 1.14 2a33A1 ILE 137 HG23 -0.31 -0.02 -0.11 -0.04 0.93 0.44 2a33A1 ILE 137 HD13 -0.11 -0.03 -0.01 -0.04 0.88 0.69 2a33A1 HIS 138 H -0.05 0.32 -0.14 -0.55 8.41 7.99 2a33A1 HIS 138 HA 0.05 0.17 0.42 -0.75 4.63 4.52 2a33A1 HIS 138 HB2 0.15 -0.04 0.11 -0.04 3.26 3.44 2a33A1 HIS 138 HB3 0.10 0.07 -0.17 -0.04 3.20 3.15 2a33A1 HIS 138 HD2 0.43 -0.09 -0.22 -0.04 6.97 7.04 2a33A1 HIS 138 HE1 0.22 0.22 -0.10 -0.04 7.75 8.04 2a33A1 ASP 139 H 0.27 0.15 0.11 -0.55 8.40 8.38 2a33A1 ASP 139 HA 0.02 0.19 0.70 -0.75 4.63 4.79 2a33A1 ASP 139 HB2 0.07 -0.03 -0.08 -0.04 2.71 2.63 2a33A1 ASP 139 HB3 0.11 0.03 0.01 -0.04 2.70 2.80 2a33A1 LYS 140 H 0.90 -0.01 -0.04 -0.55 8.42 8.72 2a33A1 LYS 140 HA 0.22 0.20 0.52 -0.75 4.32 4.51 2a33A1 LYS 140 HB2 0.44 -0.10 -0.01 -0.04 1.87 2.17 2a33A1 LYS 140 HB3 0.10 0.11 -0.14 -0.04 1.79 1.82 2a33A1 LYS 140 HG2 0.10 0.15 0.06 -0.04 1.46 1.73 2a33A1 LYS 140 HG3 0.23 -0.26 0.04 -0.04 1.46 1.43 2a33A1 LYS 140 HD2 0.13 -0.11 -0.05 -0.04 1.69 1.61 2a33A1 LYS 140 HD3 -0.09 0.10 -0.12 -0.04 1.68 1.52 2a33A1 LYS 140 HE2 0.05 -0.02 0.09 -0.04 2.99 3.06 2a33A1 LYS 140 HE3 0.10 -0.16 0.03 -0.04 2.99 2.92 2a33A1 PRO 141 HA 0.13 0.10 0.58 -0.51 4.44 4.74 2a33A1 PRO 141 HB2 -0.03 -0.13 0.06 -0.04 2.28 2.13 2a33A1 PRO 141 HB3 0.11 0.07 0.15 -0.04 2.02 2.30 2a33A1 PRO 141 HG2 0.42 0.07 0.11 -0.04 2.03 2.59 2a33A1 PRO 141 HG3 0.20 0.07 0.15 -0.04 2.03 2.40 2a33A1 PRO 141 HD2 0.05 0.13 0.41 -0.04 3.68 4.22 2a33A1 PRO 141 HD3 0.21 0.15 0.37 -0.04 3.65 4.34 2a33A1 VAL 142 H 0.10 0.34 0.26 -0.55 8.24 8.38 2a33A1 VAL 142 HA 0.17 0.17 1.01 -0.75 4.13 4.72 2a33A1 VAL 142 HB 0.08 0.09 0.10 -0.04 2.12 2.35 2a33A1 VAL 142 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.78 2a33A1 VAL 142 HG23 0.22 0.04 -0.23 -0.04 0.95 0.94 2a33A1 GLY 143 H 0.04 0.59 0.38 -0.55 8.43 8.89 2a33A1 GLY 143 HA2 0.01 0.38 1.11 -0.51 4.01 5.00 2a33A1 GLY 143 HA3 0.01 -0.03 0.27 -0.51 4.01 3.74 2a33A1 LEU 144 H -0.00 0.76 0.45 -0.55 8.37 9.03 2a33A1 LEU 144 HA -0.05 0.18 1.09 -0.75 4.35 4.81 2a33A1 LEU 144 HB2 -0.02 -0.08 0.14 -0.04 1.64 1.64 2a33A1 LEU 144 HB3 -0.16 -0.07 -0.12 -0.04 1.64 1.25 2a33A1 LEU 144 HG -0.11 0.11 -0.13 -0.04 1.64 1.47 2a33A1 LEU 144 HD13 -0.36 -0.03 -0.11 -0.04 0.93 0.39 2a33A1 LEU 144 HD23 -0.31 0.02 -0.19 -0.04 0.89 0.37 2a33A1 LEU 145 H 0.09 0.87 0.24 -0.55 8.37 9.02 2a33A1 LEU 145 HA 0.08 0.17 0.78 -0.75 4.35 4.63 2a33A1 LEU 145 HB2 0.05 0.04 -0.07 -0.04 1.64 1.62 2a33A1 LEU 145 HB3 0.10 0.02 0.21 -0.04 1.64 1.92 2a33A1 LEU 145 HG 0.08 -0.08 -0.05 -0.04 1.64 1.55 2a33A1 LEU 145 HD13 0.07 -0.01 -0.42 -0.04 0.93 0.53 2a33A1 LEU 145 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 2a33A1 ASN 146 H 0.13 0.76 0.17 -0.55 8.53 9.04 2a33A1 ASN 146 HA 0.36 0.03 0.26 -0.75 4.76 4.66 2a33A1 ASN 146 HB2 0.19 0.10 -0.12 -0.04 2.88 3.02 2a33A1 ASN 146 HB3 0.13 0.05 -0.04 -0.04 2.79 2.88 2a33A1 ASN 146 HD21 0.12 -0.02 -0.16 -0.04 7.03 6.93 2a33A1 ASN 146 HD22 0.11 0.13 -0.12 -0.04 7.74 7.82 2a33A1 VAL 147 H 0.18 0.46 0.14 -0.55 8.24 8.47 2a33A1 VAL 147 HA 0.09 0.19 0.52 -0.75 4.13 4.18 2a33A1 VAL 147 HB 0.28 -0.07 0.05 -0.04 2.12 2.34 2a33A1 VAL 147 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 2a33A1 VAL 147 HG23 0.13 0.07 0.08 -0.04 0.95 1.19 2a33A1 ASP 148 H 0.05 0.23 0.25 -0.55 8.40 8.38 2a33A1 ASP 148 HA 0.03 0.08 0.34 -0.75 4.63 4.33 2a33A1 ASP 148 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.66 2a33A1 ASP 148 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 2a33A1 GLY 149 H 0.10 0.28 -0.29 -0.55 8.43 7.97 2a33A1 GLY 149 HA2 0.10 0.02 0.21 -0.51 4.01 3.82 2a33A1 GLY 149 HA3 0.06 0.10 0.35 -0.51 4.01 4.02 2a33A1 TYR 150 H 0.23 0.51 -0.54 -0.55 8.29 7.94 2a33A1 TYR 150 HA -0.04 0.07 0.34 -0.75 4.56 4.17 2a33A1 TYR 150 HB2 0.05 0.15 0.14 -0.04 3.06 3.36 2a33A1 TYR 150 HB3 -0.22 -0.05 0.07 -0.04 2.98 2.74 2a33A1 TYR 150 HD2 -0.92 0.03 -0.04 -0.04 7.15 6.19 2a33A1 TYR 150 HE2 -0.38 0.01 0.07 -0.04 6.85 6.51 2a33A1 TYR 151 H 0.19 0.07 -0.39 -0.55 8.29 7.61 2a33A1 TYR 151 HA -0.08 0.15 0.52 -0.75 4.56 4.40 2a33A1 TYR 151 HB2 0.10 -0.00 -0.07 -0.04 3.06 3.04 2a33A1 TYR 151 HB3 0.06 0.01 0.04 -0.04 2.98 3.05 2a33A1 TYR 151 HD2 0.09 -0.04 -0.15 -0.04 7.15 7.02 2a33A1 TYR 151 HE2 0.11 0.05 -0.33 -0.04 6.85 6.65 2a33A1 ASN 152 H 0.05 0.66 -0.36 -0.55 8.53 8.32 2a33A1 ASN 152 HA 0.08 0.04 0.21 -0.75 4.76 4.34 2a33A1 ASN 152 HB2 0.02 0.14 0.15 -0.04 2.88 3.14 2a33A1 ASN 152 HB3 0.03 0.00 0.01 -0.04 2.79 2.80 2a33A1 ASN 152 HD21 0.05 -0.03 0.02 -0.04 7.03 7.02 2a33A1 ASN 152 HD22 0.03 0.04 0.03 -0.04 7.74 7.81 2a33A1 SER 153 H -0.02 0.22 -0.13 -0.55 8.46 7.99 2a33A1 SER 153 HA 0.04 0.09 0.42 -0.75 4.49 4.28 2a33A1 SER 153 HB2 -0.04 0.03 0.03 -0.04 3.95 3.92 2a33A1 SER 153 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2a33A1 LEU 154 H 0.07 0.13 -0.34 -0.55 8.37 7.68 2a33A1 LEU 154 HA 0.13 0.07 0.56 -0.75 4.35 4.36 2a33A1 LEU 154 HB2 0.15 -0.04 0.07 -0.04 1.64 1.78 2a33A1 LEU 154 HB3 0.22 0.11 0.12 -0.04 1.64 2.04 2a33A1 LEU 154 HG 0.11 0.03 -0.26 -0.04 1.64 1.48 2a33A1 LEU 154 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 2a33A1 LEU 154 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 2a33A1 LEU 155 H 0.11 0.59 -0.02 -0.55 8.37 8.50 2a33A1 LEU 155 HA 0.06 0.07 0.45 -0.75 4.35 4.17 2a33A1 LEU 155 HB2 0.07 0.06 0.10 -0.04 1.64 1.82 2a33A1 LEU 155 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2a33A1 LEU 155 HG 0.10 0.06 -0.05 -0.04 1.64 1.72 2a33A1 LEU 155 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 2a33A1 LEU 155 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2a33A1 SER 156 H 0.06 0.65 -0.02 -0.55 8.46 8.60 2a33A1 SER 156 HA 0.03 0.03 0.55 -0.75 4.49 4.34 2a33A1 SER 156 HB2 0.06 0.02 0.13 -0.04 3.95 4.11 2a33A1 SER 156 HB3 0.05 -0.02 0.01 -0.04 3.93 3.92 2a33A1 PHE 157 H 0.18 0.46 -0.34 -0.55 8.34 8.09 2a33A1 PHE 157 HA 0.01 0.01 0.51 -0.75 4.62 4.39 2a33A1 PHE 157 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 2a33A1 PHE 157 HB3 0.01 0.15 0.21 -0.04 3.06 3.38 2a33A1 PHE 157 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.22 2a33A1 PHE 157 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2a33A1 PHE 157 HZ -0.06 0.02 -0.05 -0.04 7.32 7.20 2a33A1 ILE 158 H 0.06 0.56 -0.05 -0.55 8.25 8.27 2a33A1 ILE 158 HA -0.30 -0.00 0.49 -0.75 4.18 3.62 2a33A1 ILE 158 HB -0.01 0.12 0.15 -0.04 1.89 2.10 2a33A1 ILE 158 HG12 0.11 0.24 0.07 -0.04 1.49 1.87 2a33A1 ILE 158 HG13 0.04 0.00 -0.01 -0.04 1.21 1.20 2a33A1 ILE 158 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.78 2a33A1 ILE 158 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.86 2a33A1 ASP 159 H -0.05 0.54 -0.14 -0.55 8.40 8.21 2a33A1 ASP 159 HA -0.05 0.02 0.48 -0.75 4.63 4.33 2a33A1 ASP 159 HB2 -0.02 0.15 0.15 -0.04 2.71 2.95 2a33A1 ASP 159 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 2a33A1 LYS 160 H -0.13 0.48 -0.23 -0.55 8.42 7.99 2a33A1 LYS 160 HA -0.05 -0.01 0.48 -0.75 4.32 3.99 2a33A1 LYS 160 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 2a33A1 LYS 160 HB3 -0.22 0.21 0.24 -0.04 1.79 1.97 2a33A1 LYS 160 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 2a33A1 LYS 160 HG3 -0.01 -0.00 -0.16 -0.04 1.46 1.25 2a33A1 LYS 160 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 2a33A1 LYS 160 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2a33A1 LYS 160 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 2a33A1 LYS 160 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 2a33A1 ALA 161 H -0.44 0.57 -0.05 -0.55 8.40 7.94 2a33A1 ALA 161 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2a33A1 ALA 161 HB3 -0.32 0.04 0.06 -0.04 1.41 1.15 2a33A1 VAL 162 H -0.09 0.51 -0.25 -0.55 8.24 7.86 2a33A1 VAL 162 HA -0.03 0.30 0.53 -0.75 4.13 4.18 2a33A1 VAL 162 HB -0.04 0.08 0.17 -0.04 2.12 2.29 2a33A1 VAL 162 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2a33A1 VAL 162 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.75 2a33A1 GLU 163 H -0.04 0.59 -0.02 -0.55 8.60 8.58 2a33A1 GLU 163 HA -0.03 -0.01 0.33 -0.75 4.29 3.82 2a33A1 GLU 163 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 2a33A1 GLU 163 HB3 -0.02 0.08 0.23 -0.04 1.99 2.23 2a33A1 GLU 163 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.22 2a33A1 GLU 163 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 2a33A1 GLU 164 H -0.01 0.52 -0.20 -0.55 8.60 8.37 2a33A1 GLU 164 HA -0.06 0.09 0.47 -0.75 4.29 4.05 2a33A1 GLU 164 HB2 0.23 -0.03 0.04 -0.04 2.09 2.29 2a33A1 GLU 164 HB3 0.08 -0.05 0.13 -0.04 1.99 2.10 2a33A1 GLU 164 HG2 0.04 0.21 0.05 -0.04 2.34 2.61 2a33A1 GLU 164 HG3 0.13 -0.08 -0.02 -0.04 2.34 2.32 2a33A1 GLY 165 H -0.10 0.39 -0.45 -0.55 8.43 7.72 2a33A1 GLY 165 HA2 -0.13 0.07 0.28 -0.51 4.01 3.72 2a33A1 GLY 165 HA3 -0.26 0.04 0.45 -0.51 4.01 3.73 2a33A1 PHE 166 H -0.01 0.47 0.04 -0.55 8.34 8.29 2a33A1 PHE 166 HA -0.01 0.23 1.00 -0.75 4.62 5.08 2a33A1 PHE 166 HB2 -0.04 -0.04 0.04 -0.04 3.15 3.06 2a33A1 PHE 166 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 2a33A1 PHE 166 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.19 2a33A1 PHE 166 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.28 2a33A1 PHE 166 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 2a33A1 ILE 167 H 0.03 0.38 -0.12 -0.55 8.25 7.99 2a33A1 ILE 167 HA 0.03 0.12 0.65 -0.75 4.18 4.23 2a33A1 ILE 167 HB -0.02 -0.05 -0.20 -0.04 1.89 1.58 2a33A1 ILE 167 HG12 0.03 0.09 -0.08 -0.04 1.49 1.50 2a33A1 ILE 167 HG13 0.05 -0.08 -0.50 -0.04 1.21 0.63 2a33A1 ILE 167 HG23 -0.01 0.03 -0.21 -0.04 0.93 0.70 2a33A1 ILE 167 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2a33A1 SER 168 H 0.00 0.12 0.07 -0.55 8.46 8.11 2a33A1 SER 168 HA -0.02 0.23 0.57 -0.75 4.49 4.51 2a33A1 SER 168 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2a33A1 SER 168 HB3 -0.01 0.11 0.10 -0.04 3.93 4.09 2a33A1 PRO 169 HA -0.01 0.08 0.45 -0.51 4.44 4.45 2a33A1 PRO 169 HB2 -0.01 0.02 0.06 -0.04 2.28 2.32 2a33A1 PRO 169 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2a33A1 PRO 169 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2a33A1 PRO 169 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2a33A1 PRO 169 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 2a33A1 PRO 169 HD3 -0.02 0.25 0.26 -0.04 3.65 4.09 2a33A1 THR 170 H -0.00 0.11 -0.21 -0.55 8.28 7.62 2a33A1 THR 170 HA 0.00 0.11 0.41 -0.75 4.39 4.17 2a33A1 THR 170 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 2a33A1 THR 170 HG23 0.00 0.03 -0.09 -0.04 1.22 1.13 2a33A1 ALA 171 H 0.00 0.07 -0.21 -0.55 8.40 7.71 2a33A1 ALA 171 HA 0.00 0.14 0.47 -0.75 4.34 4.20 2a33A1 ALA 171 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2a33A1 ARG 172 H -0.00 0.40 -0.27 -0.55 8.46 8.04 2a33A1 ARG 172 HA -0.00 0.00 0.43 -0.75 4.34 4.02 2a33A1 ARG 172 HB2 -0.02 -0.03 -0.02 -0.04 1.90 1.79 2a33A1 ARG 172 HB3 -0.01 0.15 0.10 -0.04 1.80 2.01 2a33A1 ARG 172 HG2 0.00 0.07 -0.30 -0.04 1.67 1.40 2a33A1 ARG 172 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2a33A1 ARG 172 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2a33A1 ARG 172 HD3 -0.02 -0.04 -0.14 -0.04 3.22 2.99 2a33A1 GLU 173 H 0.00 0.31 -0.34 -0.55 8.60 8.02 2a33A1 GLU 173 HA 0.01 0.04 0.30 -0.75 4.29 3.89 2a33A1 GLU 173 HB2 0.01 0.18 0.12 -0.04 2.09 2.36 2a33A1 GLU 173 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2a33A1 GLU 173 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 2a33A1 GLU 173 HG3 0.01 0.06 0.05 -0.04 2.34 2.41 2a33A1 ILE 174 H 0.01 0.28 -0.68 -0.55 8.25 7.32 2a33A1 ILE 174 HA 0.03 0.04 0.44 -0.75 4.18 3.93 2a33A1 ILE 174 HB 0.01 0.07 0.10 -0.04 1.89 2.03 2a33A1 ILE 174 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 2a33A1 ILE 174 HG13 0.01 0.01 0.07 -0.04 1.21 1.26 2a33A1 ILE 174 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2a33A1 ILE 174 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 2a33A1 ILE 175 H 0.01 0.36 -0.19 -0.55 8.25 7.89 2a33A1 ILE 175 HA 0.01 0.11 0.52 -0.75 4.18 4.07 2a33A1 ILE 175 HB 0.00 0.04 0.11 -0.04 1.89 2.01 2a33A1 ILE 175 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.31 2a33A1 ILE 175 HG13 -0.00 0.05 -0.01 -0.04 1.21 1.21 2a33A1 ILE 175 HG23 -0.02 -0.05 -0.27 -0.04 0.93 0.54 2a33A1 ILE 175 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.75 2a33A1 VAL 176 H 0.03 0.66 0.48 -0.55 8.24 8.86 2a33A1 VAL 176 HA 0.03 0.12 0.84 -0.75 4.13 4.36 2a33A1 VAL 176 HB 0.03 0.00 0.14 -0.04 2.12 2.25 2a33A1 VAL 176 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 2a33A1 VAL 176 HG23 0.05 0.08 0.00 -0.04 0.95 1.04 2a33A1 SER 177 H 0.03 0.29 0.20 -0.55 8.46 8.44 2a33A1 SER 177 HA 0.03 0.18 1.05 -0.75 4.49 5.00 2a33A1 SER 177 HB2 0.03 0.08 -0.23 -0.04 3.95 3.78 2a33A1 SER 177 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 2a33A1 ALA 178 H 0.06 0.55 0.37 -0.55 8.40 8.83 2a33A1 ALA 178 HA 0.05 0.15 0.40 -0.75 4.34 4.18 2a33A1 ALA 178 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 2a33A1 PRO 179 HA 0.08 0.17 0.46 -0.51 4.44 4.64 2a33A1 PRO 179 HB2 0.04 -0.03 0.09 -0.04 2.28 2.34 2a33A1 PRO 179 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 2a33A1 PRO 179 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 2a33A1 PRO 179 HG3 0.03 0.08 0.07 -0.04 2.03 2.18 2a33A1 PRO 179 HD2 0.04 0.12 0.22 -0.04 3.68 4.02 2a33A1 PRO 179 HD3 0.04 0.18 0.16 -0.04 3.65 3.99 2a33A1 THR 180 H 0.04 0.17 -0.15 -0.55 8.28 7.79 2a33A1 THR 180 HA 0.04 0.22 0.78 -0.75 4.39 4.67 2a33A1 THR 180 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2a33A1 THR 180 HG23 0.02 0.03 -0.18 -0.04 1.22 1.04 2a33A1 ALA 181 H 0.02 0.19 0.07 -0.55 8.40 8.14 2a33A1 ALA 181 HA 0.03 0.10 0.27 -0.75 4.34 3.99 2a33A1 ALA 181 HB3 0.01 0.05 -0.07 -0.04 1.41 1.37 2a33A1 LYS 182 H 0.02 0.07 -0.08 -0.55 8.42 7.87 2a33A1 LYS 182 HA 0.02 0.17 0.44 -0.75 4.32 4.20 2a33A1 LYS 182 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 2a33A1 LYS 182 HB3 0.02 -0.12 0.03 -0.04 1.79 1.68 2a33A1 LYS 182 HG2 0.02 0.01 -0.24 -0.04 1.46 1.20 2a33A1 LYS 182 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 2a33A1 LYS 182 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2a33A1 LYS 182 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2a33A1 LYS 182 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2a33A1 LYS 182 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2a33A1 GLU 183 H 0.02 -0.01 -0.24 -0.55 8.60 7.83 2a33A1 GLU 183 HA 0.03 0.12 0.48 -0.75 4.29 4.16 2a33A1 GLU 183 HB2 0.03 -0.12 0.08 -0.04 2.09 2.03 2a33A1 GLU 183 HB3 0.03 0.07 0.00 -0.04 1.99 2.05 2a33A1 GLU 183 HG2 0.02 0.08 0.03 -0.04 2.34 2.44 2a33A1 GLU 183 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 2a33A1 LEU 184 H 0.03 0.45 -0.20 -0.55 8.37 8.10 2a33A1 LEU 184 HA 0.04 0.05 0.21 -0.75 4.35 3.89 2a33A1 LEU 184 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.52 2a33A1 LEU 184 HB3 0.03 0.05 0.03 -0.04 1.64 1.70 2a33A1 LEU 184 HG 0.01 0.07 -0.41 -0.04 1.64 1.26 2a33A1 LEU 184 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 2a33A1 LEU 184 HD23 0.02 -0.01 -0.41 -0.04 0.89 0.46 2a33A1 VAL 185 H 0.03 0.64 -0.09 -0.55 8.24 8.27 2a33A1 VAL 185 HA 0.06 0.04 0.35 -0.75 4.13 3.83 2a33A1 VAL 185 HB 0.05 0.06 0.05 -0.04 2.12 2.23 2a33A1 VAL 185 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2a33A1 VAL 185 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 2a33A1 LYS 186 H 0.05 0.41 -0.28 -0.55 8.42 8.04 2a33A1 LYS 186 HA 0.05 0.04 0.38 -0.75 4.32 4.04 2a33A1 LYS 186 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2a33A1 LYS 186 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 2a33A1 LYS 186 HG2 0.03 0.01 0.01 -0.04 1.46 1.46 2a33A1 LYS 186 HG3 0.03 0.16 0.04 -0.04 1.46 1.65 2a33A1 LYS 186 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 2a33A1 LYS 186 HD3 0.02 -0.10 -0.09 -0.04 1.68 1.46 2a33A1 LYS 186 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 2a33A1 LYS 186 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 2a33A1 LYS 187 H 0.05 0.48 -0.13 -0.55 8.42 8.27 2a33A1 LYS 187 HA 0.05 0.01 0.39 -0.75 4.32 4.02 2a33A1 LYS 187 HB2 0.04 0.05 0.08 -0.04 1.87 2.00 2a33A1 LYS 187 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 2a33A1 LYS 187 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2a33A1 LYS 187 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 2a33A1 LYS 187 HD2 0.03 -0.12 -0.03 -0.04 1.69 1.52 2a33A1 LYS 187 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.58 2a33A1 LYS 187 HE2 0.03 -0.01 0.07 -0.04 2.99 3.04 2a33A1 LYS 187 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 2a33A1 LEU 188 H 0.09 0.43 -0.28 -0.55 8.37 8.06 2a33A1 LEU 188 HA 0.12 0.05 0.48 -0.75 4.35 4.24 2a33A1 LEU 188 HB2 0.15 0.05 0.05 -0.04 1.64 1.85 2a33A1 LEU 188 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.56 2a33A1 LEU 188 HG 0.03 0.16 -0.10 -0.04 1.64 1.68 2a33A1 LEU 188 HD13 -0.13 -0.04 -0.20 -0.04 0.93 0.52 2a33A1 LEU 188 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.59 2a33A1 GLU 189 H 0.19 0.49 -0.11 -0.55 8.60 8.63 2a33A1 GLU 189 HA -0.08 -0.07 0.42 -0.75 4.29 3.82 2a33A1 GLU 189 HB2 0.03 0.15 0.07 -0.04 2.09 2.30 2a33A1 GLU 189 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.84 2a33A1 GLU 189 HG2 0.15 0.26 0.08 -0.04 2.34 2.79 2a33A1 GLU 189 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 2a33A1 GLU 190 H 0.06 0.29 -0.35 -0.55 8.60 8.07 2a33A1 GLU 190 HA 0.06 0.26 0.07 -0.75 4.29 3.92 2a33A1 GLU 190 HB2 0.06 0.19 -0.45 -0.04 2.09 1.86 2a33A1 GLU 190 HB3 0.04 -0.11 0.05 -0.04 1.99 1.93 2a33A1 GLU 190 HG2 0.05 -0.13 0.02 -0.04 2.34 2.24 2a33A1 GLU 190 HG3 0.08 0.35 0.03 -0.04 2.34 2.76