============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 -22.627 42.794 -20.659 -99.200 -91.000 PHE 34 1.000 -26.332 35.674 -15.116 -99.200 -91.000 HIS 35 0.900 -23.921 29.223 -17.416 -99.200 -91.000 TRP 36 1.040 -17.843 35.048 -17.428 -99.200 -91.000 TRP6 36 1.020 -16.356 36.798 -16.857 -99.200 -91.000 TYR 48 0.840 1.081 23.272 -8.646 -99.200 -91.000 PHE 53 1.000 -2.456 23.815 -13.637 -99.200 -91.000 PHE 54 1.000 -7.933 25.408 -20.664 -99.200 -91.000 HIS 58 0.900 -21.140 27.229 -14.170 -99.200 -91.000 PHE 59 1.000 -19.307 35.773 -12.892 -99.200 -91.000 TYR 63 0.840 -20.609 38.576 -9.265 -99.200 -91.000 PHE 65 1.000 -25.827 42.808 -3.682 -99.200 -91.000 PHE 72 1.000 -7.672 24.832 -10.314 -99.200 -91.000 TYR 77 0.840 -0.110 15.451 -5.411 -99.200 -91.000 HIS 78 0.900 -2.720 23.714 -3.930 -99.200 -91.000 TRP 96 1.040 -19.064 37.584 -2.734 -99.200 -91.000 TRP6 96 1.020 -17.549 37.756 -4.547 -99.200 -91.000 TYR 130 0.840 3.433 22.112 0.793 -99.200 -91.000 TYR 137 0.840 3.018 19.568 -3.199 -99.200 -91.000 TRP 144 1.040 -0.920 14.072 -10.407 -99.200 -91.000 TRP6 144 1.020 -3.131 14.156 -9.559 -99.200 -91.000 TYR 148 0.840 -4.124 14.302 -15.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a33A1 ALA -2 HA 0.06 0.08 0.25 -0.75 4.34 3.98 3a33A1 ALA -2 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3a33A1 GLY -1 H 0.09 -0.11 0.40 -0.55 8.43 8.27 3a33A1 GLY -1 HA2 0.16 0.31 0.70 -0.51 4.01 4.67 3a33A1 GLY -1 HA3 0.10 0.08 0.23 -0.51 4.01 3.91 3a33A1 SER 0 H 0.08 0.30 0.26 -0.55 8.46 8.55 3a33A1 SER 0 HA 0.10 0.11 0.67 -0.75 4.49 4.62 3a33A1 SER 0 HB2 0.06 0.04 0.17 -0.04 3.95 4.17 3a33A1 SER 0 HB3 0.06 0.08 0.21 -0.04 3.93 4.24 3a33A1 MET 1 H 0.09 -0.00 -0.05 -0.55 8.47 7.96 3a33A1 MET 1 HA 0.06 0.10 0.45 -0.75 4.52 4.37 3a33A1 MET 1 HB2 0.10 0.09 0.02 -0.04 2.15 2.32 3a33A1 MET 1 HB3 0.12 0.13 -0.11 -0.04 2.03 2.13 3a33A1 MET 1 HG2 0.13 0.04 -0.03 -0.04 2.63 2.73 3a33A1 MET 1 HG3 0.08 0.00 0.01 -0.04 2.56 2.61 3a33A1 MET 1 HE3 0.06 0.01 0.00 -0.04 2.10 2.13 3a33A1 ALA 2 H 0.14 0.04 -0.16 -0.55 8.40 7.87 3a33A1 ALA 2 HA 0.08 0.27 0.42 -0.75 4.34 4.36 3a33A1 ALA 2 HB3 0.24 0.05 0.07 -0.04 1.41 1.72 3a33A1 LEU 3 H 0.10 0.44 -0.16 -0.55 8.37 8.20 3a33A1 LEU 3 HA -0.26 0.00 0.36 -0.75 4.35 3.69 3a33A1 LEU 3 HB2 0.14 0.19 0.25 -0.04 1.64 2.18 3a33A1 LEU 3 HB3 0.09 0.09 0.06 -0.04 1.64 1.84 3a33A1 LEU 3 HG 0.16 0.01 0.01 -0.04 1.64 1.78 3a33A1 LEU 3 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 3a33A1 LEU 3 HD23 0.23 -0.00 0.05 -0.04 0.89 1.13 3a33A1 LYS 4 H 0.05 0.44 -0.33 -0.55 8.42 8.03 3a33A1 LYS 4 HA 0.06 -0.01 0.43 -0.75 4.32 4.04 3a33A1 LYS 4 HB2 0.03 0.09 0.16 -0.04 1.87 2.12 3a33A1 LYS 4 HB3 0.03 0.18 0.13 -0.04 1.79 2.08 3a33A1 LYS 4 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 3a33A1 LYS 4 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 3a33A1 LYS 4 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3a33A1 LYS 4 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3a33A1 LYS 4 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3a33A1 LYS 4 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3a33A1 ARG 5 H 0.00 0.42 -0.28 -0.55 8.46 8.06 3a33A1 ARG 5 HA 0.00 0.02 0.50 -0.75 4.34 4.10 3a33A1 ARG 5 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 3a33A1 ARG 5 HB3 0.01 0.18 0.15 -0.04 1.80 2.10 3a33A1 ARG 5 HG2 -0.18 0.01 -0.08 -0.04 1.67 1.38 3a33A1 ARG 5 HG3 0.13 -0.06 -0.30 -0.04 1.67 1.41 3a33A1 ARG 5 HD2 -0.00 -0.11 0.10 -0.04 3.22 3.16 3a33A1 ARG 5 HD3 -0.08 0.03 0.04 -0.04 3.22 3.17 3a33A1 ILE 6 H -0.14 0.65 -0.03 -0.55 8.25 8.18 3a33A1 ILE 6 HA -0.35 -0.01 0.45 -0.75 4.18 3.51 3a33A1 ILE 6 HB -0.45 0.03 0.08 -0.04 1.89 1.51 3a33A1 ILE 6 HG12 -1.77 -0.05 -0.02 -0.04 1.49 -0.40 3a33A1 ILE 6 HG13 -0.46 0.13 -0.02 -0.04 1.21 0.82 3a33A1 ILE 6 HG23 -0.62 0.04 -0.06 -0.04 0.93 0.24 3a33A1 ILE 6 HD13 -0.98 -0.00 -0.17 -0.04 0.88 -0.32 3a33A1 HIS 7 H 0.02 0.68 -0.08 -0.55 8.41 8.48 3a33A1 HIS 7 HA 0.02 0.00 0.44 -0.75 4.63 4.33 3a33A1 HIS 7 HB2 -0.02 0.14 0.19 -0.04 3.26 3.52 3a33A1 HIS 7 HB3 -0.01 -0.02 -0.00 -0.04 3.20 3.12 3a33A1 HIS 7 HD2 -0.04 0.06 -0.07 -0.04 6.97 6.88 3a33A1 HIS 7 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 3a33A1 LYS 8 H 0.07 0.46 -0.24 -0.55 8.42 8.15 3a33A1 LYS 8 HA 0.06 -0.02 0.39 -0.75 4.32 4.00 3a33A1 LYS 8 HB2 0.03 0.14 0.20 -0.04 1.87 2.21 3a33A1 LYS 8 HB3 0.03 0.13 0.18 -0.04 1.79 2.09 3a33A1 LYS 8 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 3a33A1 LYS 8 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 3a33A1 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 3a33A1 LYS 8 HD3 0.01 0.05 0.00 -0.04 1.68 1.70 3a33A1 LYS 8 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3a33A1 LYS 8 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3a33A1 GLU 9 H 0.04 0.63 -0.01 -0.55 8.60 8.72 3a33A1 GLU 9 HA 0.08 0.00 0.51 -0.75 4.29 4.13 3a33A1 GLU 9 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 3a33A1 GLU 9 HB3 0.12 -0.14 0.05 -0.04 1.99 1.98 3a33A1 GLU 9 HG2 0.08 -0.02 0.10 -0.04 2.34 2.46 3a33A1 GLU 9 HG3 0.08 0.21 0.08 -0.04 2.34 2.67 3a33A1 LEU 10 H 0.17 0.69 -0.12 -0.55 8.37 8.56 3a33A1 LEU 10 HA 0.22 -0.00 0.51 -0.75 4.35 4.32 3a33A1 LEU 10 HB2 0.22 0.02 0.14 -0.04 1.64 1.98 3a33A1 LEU 10 HB3 0.05 0.15 0.20 -0.04 1.64 2.00 3a33A1 LEU 10 HG -0.08 -0.00 -0.12 -0.04 1.64 1.40 3a33A1 LEU 10 HD13 -0.45 -0.02 0.12 -0.04 0.93 0.53 3a33A1 LEU 10 HD23 -0.22 -0.01 0.03 -0.04 0.89 0.64 3a33A1 ASN 11 H 0.08 0.63 -0.02 -0.55 8.53 8.68 3a33A1 ASN 11 HA 0.03 0.01 0.50 -0.75 4.76 4.54 3a33A1 ASN 11 HB2 0.05 0.12 0.17 -0.04 2.88 3.17 3a33A1 ASN 11 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 3a33A1 ASN 11 HD21 0.05 -0.06 -0.04 -0.04 7.03 6.93 3a33A1 ASN 11 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 3a33A1 ASP 12 H 0.06 0.41 -0.26 -0.55 8.40 8.07 3a33A1 ASP 12 HA 0.03 0.01 0.35 -0.75 4.63 4.27 3a33A1 ASP 12 HB2 0.07 0.06 0.20 -0.04 2.71 2.99 3a33A1 ASP 12 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 3a33A1 LEU 13 H 0.09 0.58 -0.02 -0.55 8.37 8.47 3a33A1 LEU 13 HA 0.06 0.02 0.34 -0.75 4.35 4.01 3a33A1 LEU 13 HB2 0.12 0.12 0.24 -0.04 1.64 2.08 3a33A1 LEU 13 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 3a33A1 LEU 13 HG 0.17 -0.09 0.04 -0.04 1.64 1.72 3a33A1 LEU 13 HD13 0.32 -0.00 -0.05 -0.04 0.93 1.15 3a33A1 LEU 13 HD23 0.09 -0.01 0.04 -0.04 0.89 0.97 3a33A1 ALA 14 H 0.02 0.49 -0.18 -0.55 8.40 8.18 3a33A1 ALA 14 HA -0.01 0.01 0.38 -0.75 4.34 3.97 3a33A1 ALA 14 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 3a33A1 ARG 15 H 0.02 0.32 -0.38 -0.55 8.46 7.87 3a33A1 ARG 15 HA 0.01 -0.02 0.50 -0.75 4.34 4.07 3a33A1 ARG 15 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 3a33A1 ARG 15 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 3a33A1 ARG 15 HG2 0.01 -0.01 -0.14 -0.04 1.67 1.49 3a33A1 ARG 15 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 3a33A1 ARG 15 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 3a33A1 ARG 15 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.11 3a33A1 ASP 16 H 0.02 0.40 -0.14 -0.55 8.40 8.14 3a33A1 ASP 16 HA 0.01 0.15 0.55 -0.75 4.63 4.59 3a33A1 ASP 16 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 3a33A1 ASP 16 HB3 0.01 0.03 0.04 -0.04 2.70 2.75 3a33A1 PRO 17 HA 0.03 0.04 0.74 -0.51 4.44 4.74 3a33A1 PRO 17 HB2 0.01 0.14 0.07 -0.04 2.28 2.46 3a33A1 PRO 17 HB3 0.01 -0.02 0.13 -0.04 2.02 2.11 3a33A1 PRO 17 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 3a33A1 PRO 17 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3a33A1 PRO 17 HD2 0.01 -0.01 0.12 -0.04 3.68 3.76 3a33A1 PRO 17 HD3 0.01 0.24 -0.15 -0.04 3.65 3.70 3a33A1 PRO 18 HA 0.02 0.02 0.51 -0.51 4.44 4.48 3a33A1 PRO 18 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.20 3a33A1 PRO 18 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3a33A1 PRO 18 HG2 0.04 -0.02 0.04 -0.04 2.03 2.04 3a33A1 PRO 18 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 3a33A1 PRO 18 HD2 0.04 0.14 0.22 -0.04 3.68 4.03 3a33A1 PRO 18 HD3 0.04 0.18 0.28 -0.04 3.65 4.10 3a33A1 ALA 19 H 0.02 0.08 0.18 -0.55 8.40 8.13 3a33A1 ALA 19 HA 0.01 0.19 0.50 -0.75 4.34 4.29 3a33A1 ALA 19 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3a33A1 GLN 20 H 0.02 0.00 -0.16 -0.55 8.47 7.78 3a33A1 GLN 20 HA 0.02 0.22 0.55 -0.75 4.36 4.40 3a33A1 GLN 20 HB2 0.02 -0.04 0.01 -0.04 2.15 2.11 3a33A1 GLN 20 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 3a33A1 GLN 20 HG2 0.03 -0.01 -0.18 -0.04 2.40 2.21 3a33A1 GLN 20 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.33 3a33A1 GLN 20 HE21 0.06 -0.13 0.00 -0.04 6.97 6.86 3a33A1 GLN 20 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 3a33A1 CYS 21 H 0.01 0.33 -0.35 -0.55 8.50 7.95 3a33A1 CYS 21 HA -0.02 0.27 0.60 -0.75 4.58 4.68 3a33A1 CYS 21 HB2 -0.01 0.03 0.11 -0.04 2.97 3.06 3a33A1 CYS 21 HB3 -0.00 0.06 -0.07 -0.04 2.97 2.92 3a33A1 SER 22 H -0.02 0.49 0.33 -0.55 8.46 8.72 3a33A1 SER 22 HA 0.01 0.14 0.76 -0.75 4.49 4.65 3a33A1 SER 22 HB2 -0.02 0.11 -0.28 -0.04 3.95 3.71 3a33A1 SER 22 HB3 -0.04 -0.09 -0.00 -0.04 3.93 3.77 3a33A1 ALA 23 H 0.00 0.33 0.21 -0.55 8.40 8.40 3a33A1 ALA 23 HA 0.04 0.26 0.86 -0.75 4.34 4.74 3a33A1 ALA 23 HB3 0.33 -0.02 -0.11 -0.04 1.41 1.57 3a33A1 GLY 24 H -0.14 0.59 0.34 -0.55 8.43 8.67 3a33A1 GLY 24 HA2 -1.57 0.02 0.32 -0.51 4.01 2.26 3a33A1 GLY 24 HA3 -0.55 0.11 0.46 -0.51 4.01 3.52 3a33A1 PRO 25 HA -0.32 0.09 0.43 -0.51 4.44 4.13 3a33A1 PRO 25 HB2 -0.16 0.21 -0.05 -0.04 2.28 2.24 3a33A1 PRO 25 HB3 -0.14 -0.02 -0.05 -0.04 2.02 1.76 3a33A1 PRO 25 HG2 -0.29 0.07 0.06 -0.04 2.03 1.83 3a33A1 PRO 25 HG3 -0.35 -0.01 0.04 -0.04 2.03 1.68 3a33A1 PRO 25 HD2 -0.62 0.14 0.20 -0.04 3.68 3.36 3a33A1 PRO 25 HD3 -1.38 0.10 0.17 -0.04 3.65 2.50 3a33A1 VAL 26 H 0.07 0.59 0.44 -0.55 8.24 8.79 3a33A1 VAL 26 HA 0.00 0.09 0.58 -0.75 4.13 4.05 3a33A1 VAL 26 HB 0.13 0.03 0.11 -0.04 2.12 2.35 3a33A1 VAL 26 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.84 3a33A1 VAL 26 HG23 0.07 -0.03 -0.21 -0.04 0.95 0.73 3a33A1 GLY 27 H 0.04 0.03 -0.13 -0.55 8.43 7.83 3a33A1 GLY 27 HA2 -0.00 0.27 0.72 -0.51 4.01 4.49 3a33A1 GLY 27 HA3 0.03 -0.08 0.30 -0.51 4.01 3.74 3a33A1 ASP 28 H 0.04 0.14 0.11 -0.55 8.40 8.13 3a33A1 ASP 28 HA 0.01 0.26 0.65 -0.75 4.63 4.80 3a33A1 ASP 28 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 3a33A1 ASP 28 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3a33A1 ASP 29 H 0.06 0.05 -0.20 -0.55 8.40 7.76 3a33A1 ASP 29 HA 0.06 0.19 0.92 -0.75 4.63 5.04 3a33A1 ASP 29 HB2 0.04 0.05 0.05 -0.04 2.71 2.81 3a33A1 ASP 29 HB3 0.06 -0.01 0.21 -0.04 2.70 2.92 3a33A1 MET 30 H 0.07 0.25 0.08 -0.55 8.47 8.33 3a33A1 MET 30 HA 0.11 0.13 0.29 -0.75 4.52 4.30 3a33A1 MET 30 HB2 -0.08 0.05 0.09 -0.04 2.15 2.17 3a33A1 MET 30 HB3 -0.15 -0.02 0.06 -0.04 2.03 1.88 3a33A1 MET 30 HG2 -0.49 0.02 0.00 -0.04 2.63 2.12 3a33A1 MET 30 HG3 -0.28 -0.02 -0.03 -0.04 2.56 2.20 3a33A1 MET 30 HE3 -0.21 0.00 -0.02 -0.04 2.10 1.84 3a33A1 PHE 31 H 0.23 0.00 -0.43 -0.55 8.34 7.59 3a33A1 PHE 31 HA 0.09 0.16 0.68 -0.75 4.62 4.80 3a33A1 PHE 31 HB2 -0.23 -0.05 0.00 -0.04 3.15 2.83 3a33A1 PHE 31 HB3 0.05 0.11 0.11 -0.04 3.06 3.30 3a33A1 PHE 31 HD2 -0.00 0.10 -0.07 -0.04 7.28 7.27 3a33A1 PHE 31 HE2 0.01 0.05 -0.08 -0.04 7.38 7.32 3a33A1 PHE 31 HZ 0.02 0.09 0.05 -0.04 7.32 7.44 3a33A1 HIS 32 H 0.30 0.54 -0.17 -0.55 8.41 8.53 3a33A1 HIS 32 HA 0.18 0.00 1.12 -0.75 4.63 5.18 3a33A1 HIS 32 HB2 0.19 0.00 0.22 -0.04 3.26 3.63 3a33A1 HIS 32 HB3 0.17 0.00 0.06 -0.04 3.20 3.39 3a33A1 HIS 32 HD2 0.13 -0.04 0.01 -0.04 6.97 7.03 3a33A1 HIS 32 HE1 0.06 0.02 -0.05 -0.04 7.75 7.74 3a33A1 TRP 33 H 0.21 0.82 0.36 -0.55 7.97 8.82 3a33A1 TRP 33 HA 0.03 0.03 0.94 -0.75 4.62 4.87 3a33A1 TRP 33 HB2 -0.04 -0.02 -0.06 -0.04 3.23 3.07 3a33A1 TRP 33 HB3 0.01 0.13 -0.08 -0.04 3.23 3.24 3a33A1 TRP 33 HD1 0.11 -0.21 -0.90 -0.04 7.22 6.18 3a33A1 TRP 33 HE1 -0.16 0.18 -0.00 -0.04 10.20 10.18 3a33A1 TRP 33 HE3 0.06 0.02 -0.20 -0.04 7.59 7.43 3a33A1 TRP 33 HZ2 -0.24 0.04 -0.03 -0.04 7.44 7.17 3a33A1 TRP 33 HZ3 0.06 -0.01 -0.19 -0.04 7.13 6.95 3a33A1 TRP 33 HH2 -0.04 -0.02 -0.15 -0.04 7.19 6.94 3a33A1 GLN 34 H 0.09 0.60 0.29 -0.55 8.47 8.91 3a33A1 GLN 34 HA 0.06 0.29 0.95 -0.75 4.36 4.91 3a33A1 GLN 34 HB2 0.06 -0.07 0.07 -0.04 2.15 2.17 3a33A1 GLN 34 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 3a33A1 GLN 34 HG2 0.19 0.02 -0.12 -0.04 2.40 2.44 3a33A1 GLN 34 HG3 0.15 0.05 0.14 -0.04 2.39 2.70 3a33A1 GLN 34 HE21 0.10 -0.01 -0.04 -0.04 6.97 6.98 3a33A1 GLN 34 HE22 0.32 0.01 -0.11 -0.04 7.69 7.86 3a33A1 ALA 35 H 0.05 0.46 0.35 -0.55 8.40 8.72 3a33A1 ALA 35 HA 0.03 0.26 1.06 -0.75 4.34 4.93 3a33A1 ALA 35 HB3 -0.00 -0.02 -0.09 -0.04 1.41 1.26 3a33A1 THR 36 H -0.07 0.59 0.34 -0.55 8.28 8.60 3a33A1 THR 36 HA -0.31 0.32 0.96 -0.75 4.39 4.60 3a33A1 THR 36 HB -0.30 0.04 -0.09 -0.04 4.32 3.93 3a33A1 THR 36 HG23 -0.56 -0.01 -0.15 -0.04 1.22 0.45 3a33A1 ILE 37 H -0.10 0.80 0.28 -0.55 8.25 8.68 3a33A1 ILE 37 HA -0.02 0.21 1.01 -0.75 4.18 4.62 3a33A1 ILE 37 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 3a33A1 ILE 37 HG12 -0.05 0.04 -0.02 -0.04 1.49 1.43 3a33A1 ILE 37 HG13 -0.10 -0.04 -0.27 -0.04 1.21 0.76 3a33A1 ILE 37 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 3a33A1 ILE 37 HD13 -0.22 -0.02 -0.16 -0.04 0.88 0.43 3a33A1 MET 38 H 0.04 0.71 0.23 -0.55 8.47 8.90 3a33A1 MET 38 HA 0.10 0.20 0.83 -0.75 4.52 4.89 3a33A1 MET 38 HB2 0.04 0.05 0.14 -0.04 2.15 2.35 3a33A1 MET 38 HB3 0.07 0.03 -0.08 -0.04 2.03 2.00 3a33A1 MET 38 HG2 0.02 0.00 -0.04 -0.04 2.63 2.57 3a33A1 MET 38 HG3 0.02 0.06 -0.00 -0.04 2.56 2.59 3a33A1 MET 38 HE3 -0.02 -0.02 -0.35 -0.04 2.10 1.68 3a33A1 GLY 39 H 0.27 0.76 0.23 -0.55 8.43 9.15 3a33A1 GLY 39 HA2 0.27 0.00 0.33 -0.51 4.01 4.10 3a33A1 GLY 39 HA3 0.38 0.27 0.15 -0.51 4.01 4.30 3a33A1 PRO 40 HA 0.09 0.02 0.41 -0.51 4.44 4.46 3a33A1 PRO 40 HB2 0.13 0.03 -0.11 -0.04 2.28 2.29 3a33A1 PRO 40 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 3a33A1 PRO 40 HG2 0.14 0.01 -0.08 -0.04 2.03 2.05 3a33A1 PRO 40 HG3 0.07 0.10 0.10 -0.04 2.03 2.26 3a33A1 PRO 40 HD2 0.27 -0.04 0.04 -0.04 3.68 3.91 3a33A1 PRO 40 HD3 0.10 0.21 0.18 -0.04 3.65 4.09 3a33A1 ASN 41 H 0.07 0.10 0.16 -0.55 8.53 8.31 3a33A1 ASN 41 HA 0.07 0.05 0.65 -0.75 4.76 4.78 3a33A1 ASN 41 HB2 0.05 -0.00 0.12 -0.04 2.88 3.01 3a33A1 ASN 41 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 3a33A1 ASN 41 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 3a33A1 ASN 41 HD22 0.03 -0.01 0.03 -0.04 7.74 7.76 3a33A1 ASP 42 H 0.05 0.13 0.17 -0.55 8.40 8.20 3a33A1 ASP 42 HA 0.04 -0.01 0.33 -0.75 4.63 4.24 3a33A1 ASP 42 HB2 0.05 0.27 0.14 -0.04 2.71 3.13 3a33A1 ASP 42 HB3 0.04 -0.02 0.21 -0.04 2.70 2.89 3a33A1 SER 43 H 0.08 0.20 -0.42 -0.55 8.46 7.78 3a33A1 SER 43 HA 0.06 0.27 0.88 -0.75 4.49 4.95 3a33A1 SER 43 HB2 0.21 0.08 0.08 -0.04 3.95 4.28 3a33A1 SER 43 HB3 0.17 0.08 -0.13 -0.04 3.93 4.01 3a33A1 PRO 44 HA -0.08 0.12 0.61 -0.51 4.44 4.57 3a33A1 PRO 44 HB2 -0.36 -0.04 0.01 -0.04 2.28 1.85 3a33A1 PRO 44 HB3 -0.16 0.04 0.23 -0.04 2.02 2.09 3a33A1 PRO 44 HG2 -0.86 0.07 0.03 -0.04 2.03 1.23 3a33A1 PRO 44 HG3 -0.13 0.01 0.09 -0.04 2.03 1.96 3a33A1 PRO 44 HD2 -0.04 0.18 0.25 -0.04 3.68 4.03 3a33A1 PRO 44 HD3 -0.01 0.14 0.16 -0.04 3.65 3.91 3a33A1 TYR 45 H -0.08 0.04 -0.47 -0.55 8.29 7.23 3a33A1 TYR 45 HA 0.25 0.19 0.64 -0.75 4.56 4.88 3a33A1 TYR 45 HB2 0.13 0.02 -0.06 -0.04 3.06 3.11 3a33A1 TYR 45 HB3 0.29 -0.01 0.06 -0.04 2.98 3.27 3a33A1 TYR 45 HD2 0.16 0.03 -0.06 -0.04 7.15 7.24 3a33A1 TYR 45 HE2 0.14 0.10 0.04 -0.04 6.85 7.08 3a33A1 GLN 46 H 0.13 0.24 -0.32 -0.55 8.47 7.97 3a33A1 GLN 46 HA 0.15 0.13 0.20 -0.75 4.36 4.08 3a33A1 GLN 46 HB2 0.08 0.05 0.20 -0.04 2.15 2.44 3a33A1 GLN 46 HB3 0.07 -0.00 0.06 -0.04 2.02 2.10 3a33A1 GLN 46 HG2 0.06 0.02 -0.11 -0.04 2.40 2.32 3a33A1 GLN 46 HG3 0.07 0.02 -0.00 -0.04 2.39 2.45 3a33A1 GLN 46 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 3a33A1 GLN 46 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 3a33A1 GLY 47 H 0.10 0.19 0.13 -0.55 8.43 8.31 3a33A1 GLY 47 HA2 0.05 -0.05 0.34 -0.51 4.01 3.84 3a33A1 GLY 47 HA3 0.06 0.09 0.50 -0.51 4.01 4.14 3a33A1 GLY 48 H 0.19 0.56 -0.26 -0.55 8.43 8.37 3a33A1 GLY 48 HA2 -0.10 0.23 0.54 -0.51 4.01 4.17 3a33A1 GLY 48 HA3 -0.10 -0.01 0.31 -0.51 4.01 3.70 3a33A1 VAL 49 H -0.26 0.83 0.40 -0.55 8.24 8.66 3a33A1 VAL 49 HA -0.10 0.15 0.84 -0.75 4.13 4.27 3a33A1 VAL 49 HB -0.10 0.04 0.19 -0.04 2.12 2.21 3a33A1 VAL 49 HG13 -0.45 -0.04 -0.15 -0.04 0.97 0.29 3a33A1 VAL 49 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.77 3a33A1 PHE 50 H 0.09 0.74 0.24 -0.55 8.34 8.85 3a33A1 PHE 50 HA 0.12 0.13 0.93 -0.75 4.62 5.04 3a33A1 PHE 50 HB2 0.03 -0.02 0.11 -0.04 3.15 3.23 3a33A1 PHE 50 HB3 0.27 -0.01 -0.05 -0.04 3.06 3.23 3a33A1 PHE 50 HD2 0.17 0.15 -0.19 -0.04 7.28 7.37 3a33A1 PHE 50 HE2 0.20 0.05 -0.06 -0.04 7.38 7.53 3a33A1 PHE 50 HZ 0.32 -0.00 0.00 -0.04 7.32 7.60 3a33A1 PHE 51 H 0.32 0.14 0.24 -0.55 8.34 8.50 3a33A1 PHE 51 HA -0.02 0.37 0.90 -0.75 4.62 5.12 3a33A1 PHE 51 HB2 0.03 -0.06 0.14 -0.04 3.15 3.22 3a33A1 PHE 51 HB3 -0.01 0.03 0.06 -0.04 3.06 3.10 3a33A1 PHE 51 HD2 -0.00 0.03 0.01 -0.04 7.28 7.28 3a33A1 PHE 51 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 3a33A1 PHE 51 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 3a33A1 LEU 52 H 0.01 0.56 0.45 -0.55 8.37 8.85 3a33A1 LEU 52 HA -0.09 0.14 1.17 -0.75 4.35 4.81 3a33A1 LEU 52 HB2 -0.18 -0.07 -0.05 -0.04 1.64 1.31 3a33A1 LEU 52 HB3 -0.18 0.06 -0.08 -0.04 1.64 1.40 3a33A1 LEU 52 HG -0.74 0.02 -0.24 -0.04 1.64 0.63 3a33A1 LEU 52 HD13 -0.76 -0.05 -0.58 -0.04 0.93 -0.50 3a33A1 LEU 52 HD23 -0.48 -0.01 -0.23 -0.04 0.89 0.12 3a33A1 THR 53 H -0.05 0.67 0.34 -0.55 8.28 8.68 3a33A1 THR 53 HA -0.08 0.24 1.06 -0.75 4.39 4.86 3a33A1 THR 53 HB -0.02 -0.01 0.01 -0.04 4.32 4.27 3a33A1 THR 53 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 3a33A1 ILE 54 H -0.25 0.62 0.31 -0.55 8.25 8.37 3a33A1 ILE 54 HA -0.31 0.42 1.14 -0.75 4.18 4.68 3a33A1 ILE 54 HB -0.14 -0.12 -0.03 -0.04 1.89 1.57 3a33A1 ILE 54 HG12 -0.21 0.04 -0.23 -0.04 1.49 1.05 3a33A1 ILE 54 HG13 -0.11 -0.06 -0.72 -0.04 1.21 0.27 3a33A1 ILE 54 HG23 -0.92 -0.01 -0.26 -0.04 0.93 -0.30 3a33A1 ILE 54 HD13 0.05 -0.01 -0.29 -0.04 0.88 0.58 3a33A1 HIS 55 H -0.26 0.71 0.31 -0.55 8.41 8.62 3a33A1 HIS 55 HA 0.04 0.30 1.16 -0.75 4.63 5.38 3a33A1 HIS 55 HB2 -0.08 -0.05 0.15 -0.04 3.26 3.25 3a33A1 HIS 55 HB3 0.06 0.03 0.03 -0.04 3.20 3.28 3a33A1 HIS 55 HD2 -0.08 0.03 -0.14 -0.04 6.97 6.73 3a33A1 HIS 55 HE1 -0.25 -0.02 -0.05 -0.04 7.75 7.40 3a33A1 PHE 56 H 0.17 0.55 0.29 -0.55 8.34 8.79 3a33A1 PHE 56 HA -0.29 0.11 0.73 -0.75 4.62 4.42 3a33A1 PHE 56 HB2 -0.24 -0.06 0.17 -0.04 3.15 2.98 3a33A1 PHE 56 HB3 -0.44 0.06 0.02 -0.04 3.06 2.66 3a33A1 PHE 56 HD2 -1.30 0.05 -0.03 -0.04 7.28 5.96 3a33A1 PHE 56 HE2 -1.95 -0.02 -0.11 -0.04 7.38 5.25 3a33A1 PHE 56 HZ -1.43 -0.05 -0.09 -0.04 7.32 5.71 3a33A1 PRO 57 HA 0.09 0.11 0.57 -0.51 4.44 4.70 3a33A1 PRO 57 HB2 0.08 -0.16 -0.01 -0.04 2.28 2.14 3a33A1 PRO 57 HB3 0.02 0.10 0.07 -0.04 2.02 2.17 3a33A1 PRO 57 HG2 0.12 -0.10 -0.12 -0.04 2.03 1.88 3a33A1 PRO 57 HG3 -0.04 0.32 -0.13 -0.04 2.03 2.14 3a33A1 PRO 57 HD2 0.11 0.03 0.12 -0.04 3.68 3.90 3a33A1 PRO 57 HD3 -0.10 0.23 0.21 -0.04 3.65 3.95 3a33A1 THR 58 H 0.04 0.16 0.16 -0.55 8.28 8.09 3a33A1 THR 58 HA 0.21 0.12 0.48 -0.75 4.39 4.45 3a33A1 THR 58 HB -0.16 0.01 0.14 -0.04 4.32 4.26 3a33A1 THR 58 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 3a33A1 ASP 59 H 0.14 0.04 -0.34 -0.55 8.40 7.69 3a33A1 ASP 59 HA 0.19 0.32 0.98 -0.75 4.63 5.38 3a33A1 ASP 59 HB2 0.23 0.04 0.13 -0.04 2.71 3.07 3a33A1 ASP 59 HB3 0.12 0.01 -0.04 -0.04 2.70 2.75 3a33A1 TYR 60 H 0.28 0.39 -0.26 -0.55 8.29 8.15 3a33A1 TYR 60 HA -0.01 0.02 0.54 -0.75 4.56 4.36 3a33A1 TYR 60 HB2 0.08 0.11 0.10 -0.04 3.06 3.31 3a33A1 TYR 60 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.89 3a33A1 TYR 60 HD2 -0.17 0.09 -0.09 -0.04 7.15 6.93 3a33A1 TYR 60 HE2 -0.23 -0.00 -0.08 -0.04 6.85 6.49 3a33A1 PRO 61 HA -1.13 0.07 0.31 -0.51 4.44 3.18 3a33A1 PRO 61 HB2 -0.32 0.06 0.22 -0.04 2.28 2.20 3a33A1 PRO 61 HB3 -0.87 0.00 0.09 -0.04 2.02 1.20 3a33A1 PRO 61 HG2 -0.78 0.01 0.02 -0.04 2.03 1.24 3a33A1 PRO 61 HG3 -0.41 0.04 0.09 -0.04 2.03 1.71 3a33A1 PRO 61 HD2 -0.99 0.07 0.08 -0.04 3.68 2.81 3a33A1 PRO 61 HD3 -0.35 0.10 0.29 -0.04 3.65 3.64 3a33A1 PHE 62 H -0.08 0.49 0.28 -0.55 8.34 8.48 3a33A1 PHE 62 HA 0.22 0.13 0.61 -0.75 4.62 4.83 3a33A1 PHE 62 HB2 0.07 0.09 0.05 -0.04 3.15 3.32 3a33A1 PHE 62 HB3 0.08 -0.04 0.10 -0.04 3.06 3.16 3a33A1 PHE 62 HD2 0.05 0.07 -0.05 -0.04 7.28 7.31 3a33A1 PHE 62 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 3a33A1 PHE 62 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 3a33A1 LYS 63 H 0.08 0.04 -0.14 -0.55 8.42 7.84 3a33A1 LYS 63 HA 0.01 0.23 0.55 -0.75 4.32 4.36 3a33A1 LYS 63 HB2 0.02 -0.17 -0.07 -0.04 1.87 1.60 3a33A1 LYS 63 HB3 -0.06 0.13 0.02 -0.04 1.79 1.84 3a33A1 LYS 63 HG2 0.06 0.12 0.02 -0.04 1.46 1.62 3a33A1 LYS 63 HG3 0.10 -0.07 -0.23 -0.04 1.46 1.23 3a33A1 LYS 63 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 3a33A1 LYS 63 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 3a33A1 LYS 63 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3a33A1 LYS 63 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3a33A1 PRO 64 HA -2.41 0.08 0.40 -0.51 4.44 2.00 3a33A1 PRO 64 HB2 -0.36 0.16 0.06 -0.04 2.28 2.10 3a33A1 PRO 64 HB3 -0.33 0.04 0.08 -0.04 2.02 1.77 3a33A1 PRO 64 HG2 -0.16 0.04 0.02 -0.04 2.03 1.88 3a33A1 PRO 64 HG3 -0.03 0.09 -0.13 -0.04 2.03 1.92 3a33A1 PRO 64 HD2 -0.14 -0.00 0.14 -0.04 3.68 3.64 3a33A1 PRO 64 HD3 -0.09 0.16 0.07 -0.04 3.65 3.75 3a33A1 PRO 65 HA -0.38 0.11 0.70 -0.51 4.44 4.35 3a33A1 PRO 65 HB2 -0.64 0.05 -0.18 -0.04 2.28 1.47 3a33A1 PRO 65 HB3 -1.06 -0.04 -0.01 -0.04 2.02 0.87 3a33A1 PRO 65 HG2 -0.29 0.01 -0.06 -0.04 2.03 1.64 3a33A1 PRO 65 HG3 -0.29 -0.04 -0.05 -0.04 2.03 1.60 3a33A1 PRO 65 HD2 -0.77 0.10 0.15 -0.04 3.68 3.12 3a33A1 PRO 65 HD3 -1.03 0.13 0.09 -0.04 3.65 2.80 3a33A1 LYS 66 H -0.22 0.63 0.33 -0.55 8.42 8.60 3a33A1 LYS 66 HA -0.11 0.16 0.85 -0.75 4.32 4.47 3a33A1 LYS 66 HB2 0.03 -0.11 0.14 -0.04 1.87 1.90 3a33A1 LYS 66 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 3a33A1 LYS 66 HG2 -0.08 0.08 -0.03 -0.04 1.46 1.40 3a33A1 LYS 66 HG3 -0.04 0.05 0.07 -0.04 1.46 1.50 3a33A1 LYS 66 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 3a33A1 LYS 66 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 3a33A1 LYS 66 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3a33A1 LYS 66 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3a33A1 VAL 67 H -0.08 0.28 0.15 -0.55 8.24 8.05 3a33A1 VAL 67 HA -0.14 0.39 1.06 -0.75 4.13 4.69 3a33A1 VAL 67 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 3a33A1 VAL 67 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.61 3a33A1 VAL 67 HG23 -0.21 -0.00 -0.37 -0.04 0.95 0.32 3a33A1 ALA 68 H -0.06 0.50 0.31 -0.55 8.40 8.61 3a33A1 ALA 68 HA 0.08 0.22 0.78 -0.75 4.34 4.67 3a33A1 ALA 68 HB3 0.05 0.00 -0.10 -0.04 1.41 1.32 3a33A1 PHE 69 H 0.35 0.63 0.32 -0.55 8.34 9.09 3a33A1 PHE 69 HA 0.04 0.07 0.75 -0.75 4.62 4.73 3a33A1 PHE 69 HB2 0.01 -0.09 0.19 -0.04 3.15 3.22 3a33A1 PHE 69 HB3 0.07 0.28 0.01 -0.04 3.06 3.38 3a33A1 PHE 69 HD2 0.04 0.07 -0.06 -0.04 7.28 7.29 3a33A1 PHE 69 HE2 -0.24 -0.02 -0.15 -0.04 7.38 6.94 3a33A1 PHE 69 HZ -0.29 0.01 -0.16 -0.04 7.32 6.85 3a33A1 THR 70 H 0.13 0.67 0.43 -0.55 8.28 8.96 3a33A1 THR 70 HA 0.10 0.18 0.83 -0.75 4.39 4.75 3a33A1 THR 70 HB 0.06 -0.03 0.03 -0.04 4.32 4.33 3a33A1 THR 70 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 3a33A1 THR 71 H 0.28 0.22 0.25 -0.55 8.28 8.48 3a33A1 THR 71 HA 0.18 0.12 0.78 -0.75 4.39 4.71 3a33A1 THR 71 HB 0.52 -0.06 0.12 -0.04 4.32 4.86 3a33A1 THR 71 HG23 0.20 0.14 -0.03 -0.04 1.22 1.49 3a33A1 ARG 72 H 0.00 0.14 0.10 -0.55 8.46 8.15 3a33A1 ARG 72 HA 0.06 0.06 0.48 -0.75 4.34 4.18 3a33A1 ARG 72 HB2 -1.08 0.01 0.07 -0.04 1.90 0.86 3a33A1 ARG 72 HB3 -0.46 -0.03 -0.09 -0.04 1.80 1.18 3a33A1 ARG 72 HG2 -0.38 0.04 0.06 -0.04 1.67 1.35 3a33A1 ARG 72 HG3 -0.86 -0.03 0.01 -0.04 1.67 0.75 3a33A1 ARG 72 HD2 -0.04 0.05 -0.08 -0.04 3.22 3.11 3a33A1 ARG 72 HD3 -0.11 0.01 0.00 -0.04 3.22 3.08 3a33A1 ILE 73 H 0.21 0.24 0.10 -0.55 8.25 8.25 3a33A1 ILE 73 HA 0.50 0.14 0.67 -0.75 4.18 4.73 3a33A1 ILE 73 HB 0.07 0.10 -0.30 -0.04 1.89 1.72 3a33A1 ILE 73 HG12 -0.29 -0.05 -0.41 -0.04 1.49 0.70 3a33A1 ILE 73 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 3a33A1 ILE 73 HG23 -0.67 0.01 -0.11 -0.04 0.93 0.12 3a33A1 ILE 73 HD13 -1.30 0.00 -0.14 -0.04 0.88 -0.60 3a33A1 TYR 74 H 0.34 0.22 0.03 -0.55 8.29 8.33 3a33A1 TYR 74 HA -0.62 0.09 0.70 -0.75 4.56 3.98 3a33A1 TYR 74 HB2 -1.34 0.02 0.01 -0.04 3.06 1.70 3a33A1 TYR 74 HB3 -0.40 0.00 0.17 -0.04 2.98 2.72 3a33A1 TYR 74 HD2 -1.36 0.03 -0.06 -0.04 7.15 5.72 3a33A1 TYR 74 HE2 -0.23 -0.02 -0.04 -0.04 6.85 6.53 3a33A1 HIS 75 H -0.34 0.37 0.15 -0.55 8.41 8.04 3a33A1 HIS 75 HA 0.00 0.20 0.72 -0.75 4.63 4.80 3a33A1 HIS 75 HB2 -0.23 0.08 -0.48 -0.04 3.26 2.59 3a33A1 HIS 75 HB3 -0.28 -0.03 -0.08 -0.04 3.20 2.77 3a33A1 HIS 75 HD2 -0.09 0.08 -0.00 -0.04 6.97 6.91 3a33A1 HIS 75 HE1 -0.14 -0.04 -0.03 -0.04 7.75 7.50 3a33A1 PRO 76 HA -0.19 0.06 0.55 -0.51 4.44 4.35 3a33A1 PRO 76 HB2 -0.25 0.07 -0.13 -0.04 2.28 1.92 3a33A1 PRO 76 HB3 -0.25 -0.03 0.00 -0.04 2.02 1.70 3a33A1 PRO 76 HG2 -0.66 0.01 -0.02 -0.04 2.03 1.32 3a33A1 PRO 76 HG3 -0.76 0.09 -0.03 -0.04 2.03 1.29 3a33A1 PRO 76 HD2 -0.92 0.22 0.21 -0.04 3.68 3.15 3a33A1 PRO 76 HD3 -0.15 0.15 0.05 -0.04 3.65 3.65 3a33A1 ASN 77 H 0.40 0.17 -0.32 -0.55 8.53 8.23 3a33A1 ASN 77 HA -0.02 0.04 1.08 -0.75 4.76 5.10 3a33A1 ASN 77 HB2 0.12 0.08 0.07 -0.04 2.88 3.10 3a33A1 ASN 77 HB3 -0.01 0.08 0.28 -0.04 2.79 3.11 3a33A1 ASN 77 HD21 -0.07 0.41 0.05 -0.04 7.03 7.38 3a33A1 ASN 77 HD22 -0.04 -0.03 0.16 -0.04 7.74 7.79 3a33A1 ILE 78 H -0.03 0.39 -0.24 -0.55 8.25 7.82 3a33A1 ILE 78 HA -0.11 0.32 0.90 -0.75 4.18 4.53 3a33A1 ILE 78 HB -0.33 -0.03 0.00 -0.04 1.89 1.49 3a33A1 ILE 78 HG12 -0.35 0.04 -0.13 -0.04 1.49 1.01 3a33A1 ILE 78 HG13 -0.32 -0.12 -0.69 -0.04 1.21 0.04 3a33A1 ILE 78 HG23 -0.45 0.05 -0.19 -0.04 0.93 0.30 3a33A1 ILE 78 HD13 -0.97 0.01 -0.18 -0.04 0.88 -0.31 3a33A1 ASN 79 H -0.05 0.39 0.14 -0.55 8.53 8.46 3a33A1 ASN 79 HA -0.04 0.24 0.74 -0.75 4.76 4.95 3a33A1 ASN 79 HB2 -0.00 -0.09 0.16 -0.04 2.88 2.91 3a33A1 ASN 79 HB3 -0.02 0.08 -0.06 -0.04 2.79 2.74 3a33A1 ASN 79 HD21 0.00 0.03 -0.01 -0.04 7.03 7.00 3a33A1 ASN 79 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.77 3a33A1 SER 80 H 0.02 0.15 0.17 -0.55 8.46 8.26 3a33A1 SER 80 HA 0.07 0.16 0.37 -0.75 4.49 4.34 3a33A1 SER 80 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 3a33A1 SER 80 HB3 0.08 0.00 0.14 -0.04 3.93 4.12 3a33A1 ASN 81 H 0.02 -0.02 -0.26 -0.55 8.53 7.73 3a33A1 ASN 81 HA 0.03 0.23 0.74 -0.75 4.76 5.00 3a33A1 ASN 81 HB2 0.02 -0.10 0.02 -0.04 2.88 2.78 3a33A1 ASN 81 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 3a33A1 ASN 81 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3a33A1 ASN 81 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3a33A1 GLY 82 H 0.03 0.47 -0.34 -0.55 8.43 8.05 3a33A1 GLY 82 HA2 0.07 0.07 0.28 -0.51 4.01 3.92 3a33A1 GLY 82 HA3 0.13 0.45 0.58 -0.51 4.01 4.67 3a33A1 SER 83 H 0.02 -0.12 -0.41 -0.55 8.46 7.41 3a33A1 SER 83 HA 0.04 0.18 0.54 -0.75 4.49 4.49 3a33A1 SER 83 HB2 0.01 0.05 -0.00 -0.04 3.95 3.97 3a33A1 SER 83 HB3 0.00 -0.15 0.04 -0.04 3.93 3.78 3a33A1 ILE 84 H 0.02 0.24 0.24 -0.55 8.25 8.20 3a33A1 ILE 84 HA -0.03 0.23 0.99 -0.75 4.18 4.62 3a33A1 ILE 84 HB 0.04 0.01 0.11 -0.04 1.89 2.00 3a33A1 ILE 84 HG12 0.24 0.00 -0.16 -0.04 1.49 1.53 3a33A1 ILE 84 HG13 0.16 0.10 -0.11 -0.04 1.21 1.32 3a33A1 ILE 84 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 3a33A1 ILE 84 HD13 0.13 0.01 -0.20 -0.04 0.88 0.77 3a33A1 SER 85 H -0.04 0.70 0.29 -0.55 8.46 8.87 3a33A1 SER 85 HA -0.01 0.06 0.62 -0.75 4.49 4.41 3a33A1 SER 85 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 3a33A1 SER 85 HB3 -0.02 -0.00 0.32 -0.04 3.93 4.19 3a33A1 LEU 86 H 0.01 0.42 0.17 -0.55 8.37 8.43 3a33A1 LEU 86 HA 0.01 0.13 0.76 -0.75 4.35 4.50 3a33A1 LEU 86 HB2 0.01 0.06 -0.36 -0.04 1.64 1.31 3a33A1 LEU 86 HB3 0.03 -0.11 -0.03 -0.04 1.64 1.50 3a33A1 LEU 86 HG 0.03 -0.12 -0.06 -0.04 1.64 1.45 3a33A1 LEU 86 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 3a33A1 LEU 86 HD23 0.02 0.00 -0.20 -0.04 0.89 0.67 3a33A1 ASP 87 H 0.02 0.26 0.12 -0.55 8.40 8.25 3a33A1 ASP 87 HA 0.03 0.06 0.35 -0.75 4.63 4.33 3a33A1 ASP 87 HB2 0.02 0.04 0.09 -0.04 2.71 2.83 3a33A1 ASP 87 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 3a33A1 ILE 88 H 0.06 0.12 -0.24 -0.55 8.25 7.64 3a33A1 ILE 88 HA 0.13 0.07 0.12 -0.75 4.18 3.75 3a33A1 ILE 88 HB 0.17 0.04 -0.04 -0.04 1.89 2.02 3a33A1 ILE 88 HG12 0.06 -0.08 -0.06 -0.04 1.49 1.36 3a33A1 ILE 88 HG13 0.11 0.07 -0.22 -0.04 1.21 1.13 3a33A1 ILE 88 HG23 0.03 0.02 -0.06 -0.04 0.93 0.89 3a33A1 ILE 88 HD13 0.08 0.02 -0.09 -0.04 0.88 0.85 3a33A1 LEU 89 H 0.08 0.30 -0.47 -0.55 8.37 7.74 3a33A1 LEU 89 HA 0.07 0.15 0.69 -0.75 4.35 4.52 3a33A1 LEU 89 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 3a33A1 LEU 89 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 3a33A1 LEU 89 HG 0.05 -0.15 -0.10 -0.04 1.64 1.40 3a33A1 LEU 89 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 3a33A1 LEU 89 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3a33A1 ARG 90 H 0.09 0.29 -0.43 -0.55 8.46 7.86 3a33A1 ARG 90 HA 0.04 0.23 0.84 -0.75 4.34 4.70 3a33A1 ARG 90 HB2 0.04 -0.16 0.23 -0.04 1.90 1.96 3a33A1 ARG 90 HB3 0.03 0.01 0.15 -0.04 1.80 1.95 3a33A1 ARG 90 HG2 0.02 -0.02 -0.48 -0.04 1.67 1.15 3a33A1 ARG 90 HG3 0.02 -0.05 -0.05 -0.04 1.67 1.55 3a33A1 ARG 90 HD2 0.00 0.15 0.03 -0.04 3.22 3.37 3a33A1 ARG 90 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3a33A1 SER 91 H 0.05 0.09 0.19 -0.55 8.46 8.25 3a33A1 SER 91 HA 0.07 0.11 0.27 -0.75 4.49 4.19 3a33A1 SER 91 HB2 0.04 0.03 0.10 -0.04 3.95 4.07 3a33A1 SER 91 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 3a33A1 GLN 92 H 0.09 0.38 -0.25 -0.55 8.47 8.14 3a33A1 GLN 92 HA 0.04 0.20 0.59 -0.75 4.36 4.44 3a33A1 GLN 92 HB2 0.06 -0.10 -0.53 -0.04 2.15 1.54 3a33A1 GLN 92 HB3 0.02 -0.00 0.01 -0.04 2.02 2.00 3a33A1 GLN 92 HG2 0.04 -0.08 -0.12 -0.04 2.40 2.20 3a33A1 GLN 92 HG3 0.02 -0.07 -0.10 -0.04 2.39 2.21 3a33A1 GLN 92 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 3a33A1 GLN 92 HE22 0.03 -0.09 -0.35 -0.04 7.69 7.23 3a33A1 TRP 93 H 0.27 0.32 -0.29 -0.55 7.97 7.71 3a33A1 TRP 93 HA 0.01 -0.04 0.54 -0.75 4.62 4.38 3a33A1 TRP 93 HB2 0.02 0.20 0.06 -0.04 3.23 3.47 3a33A1 TRP 93 HB3 0.02 0.05 -0.02 -0.04 3.23 3.24 3a33A1 TRP 93 HD1 0.03 0.03 -0.53 -0.04 7.22 6.71 3a33A1 TRP 93 HE1 -0.12 0.61 -0.38 -0.04 10.20 10.27 3a33A1 TRP 93 HE3 0.02 0.19 0.03 -0.04 7.59 7.79 3a33A1 TRP 93 HZ2 -0.34 -0.02 -0.09 -0.04 7.44 6.95 3a33A1 TRP 93 HZ3 0.05 -0.10 -0.16 -0.04 7.13 6.88 3a33A1 TRP 93 HH2 0.15 -0.12 -0.32 -0.04 7.19 6.86 3a33A1 SER 94 H -1.19 0.15 0.25 -0.55 8.46 7.11 3a33A1 SER 94 HA -0.31 0.27 0.62 -0.75 4.49 4.31 3a33A1 SER 94 HB2 -0.20 0.14 0.02 -0.04 3.95 3.87 3a33A1 SER 94 HB3 -0.38 -0.07 0.12 -0.04 3.93 3.56 3a33A1 PRO 95 HA -0.20 0.27 0.49 -0.51 4.44 4.49 3a33A1 PRO 95 HB2 -0.12 -0.02 0.00 -0.04 2.28 2.10 3a33A1 PRO 95 HB3 -0.22 0.05 -0.05 -0.04 2.02 1.76 3a33A1 PRO 95 HG2 0.02 -0.02 0.01 -0.04 2.03 2.00 3a33A1 PRO 95 HG3 0.29 0.03 0.03 -0.04 2.03 2.34 3a33A1 PRO 95 HD2 -0.08 0.06 0.22 -0.04 3.68 3.84 3a33A1 PRO 95 HD3 0.09 0.22 0.11 -0.04 3.65 4.03 3a33A1 ALA 96 H -0.37 -0.09 -0.81 -0.55 8.40 6.59 3a33A1 ALA 96 HA -0.16 0.10 0.55 -0.75 4.34 4.08 3a33A1 ALA 96 HB3 -0.17 -0.02 0.01 -0.04 1.41 1.20 3a33A1 LEU 97 H -0.65 0.28 -0.00 -0.55 8.37 7.45 3a33A1 LEU 97 HA -0.21 -0.02 0.38 -0.75 4.35 3.74 3a33A1 LEU 97 HB2 -1.47 0.19 0.16 -0.04 1.64 0.48 3a33A1 LEU 97 HB3 -0.31 -0.04 0.07 -0.04 1.64 1.32 3a33A1 LEU 97 HG -0.31 -0.05 0.04 -0.04 1.64 1.28 3a33A1 LEU 97 HD13 -0.42 -0.02 0.13 -0.04 0.93 0.58 3a33A1 LEU 97 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.74 3a33A1 THR 98 H 0.02 0.06 0.20 -0.55 8.28 8.01 3a33A1 THR 98 HA 0.26 0.32 0.82 -0.75 4.39 5.03 3a33A1 THR 98 HB 0.12 -0.11 0.16 -0.04 4.32 4.45 3a33A1 THR 98 HG23 0.04 0.08 -0.08 -0.04 1.22 1.22 3a33A1 ILE 99 H 0.21 0.24 0.12 -0.55 8.25 8.28 3a33A1 ILE 99 HA 0.13 0.11 0.37 -0.75 4.18 4.03 3a33A1 ILE 99 HB 0.08 0.03 0.09 -0.04 1.89 2.05 3a33A1 ILE 99 HG12 -0.17 0.03 -0.05 -0.04 1.49 1.26 3a33A1 ILE 99 HG13 -0.26 0.04 -0.09 -0.04 1.21 0.86 3a33A1 ILE 99 HG23 0.20 0.01 -0.19 -0.04 0.93 0.91 3a33A1 ILE 99 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.66 3a33A1 SER 100 H 0.12 0.11 -0.18 -0.55 8.46 7.96 3a33A1 SER 100 HA 0.09 0.11 0.36 -0.75 4.49 4.29 3a33A1 SER 100 HB2 0.06 0.07 -0.01 -0.04 3.95 4.03 3a33A1 SER 100 HB3 0.09 0.10 0.07 -0.04 3.93 4.15 3a33A1 LYS 101 H 0.07 0.06 -0.19 -0.55 8.42 7.81 3a33A1 LYS 101 HA 0.03 0.07 0.47 -0.75 4.32 4.13 3a33A1 LYS 101 HB2 0.05 0.09 0.15 -0.04 1.87 2.12 3a33A1 LYS 101 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 3a33A1 LYS 101 HG2 0.02 -0.06 0.06 -0.04 1.46 1.45 3a33A1 LYS 101 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 3a33A1 LYS 101 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3a33A1 LYS 101 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3a33A1 LYS 101 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 3a33A1 LYS 101 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3a33A1 VAL 102 H 0.11 0.41 -0.25 -0.55 8.24 7.97 3a33A1 VAL 102 HA 0.08 0.00 0.39 -0.75 4.13 3.86 3a33A1 VAL 102 HB 0.06 0.13 0.09 -0.04 2.12 2.36 3a33A1 VAL 102 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3a33A1 VAL 102 HG23 0.27 0.06 -0.08 -0.04 0.95 1.16 3a33A1 LEU 103 H 0.04 0.52 -0.11 -0.55 8.37 8.28 3a33A1 LEU 103 HA -0.01 0.03 0.34 -0.75 4.35 3.95 3a33A1 LEU 103 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 3a33A1 LEU 103 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 3a33A1 LEU 103 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 3a33A1 LEU 103 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 3a33A1 LEU 103 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.63 3a33A1 LEU 104 H 0.03 0.65 -0.11 -0.55 8.37 8.40 3a33A1 LEU 104 HA 0.02 0.02 0.56 -0.75 4.35 4.19 3a33A1 LEU 104 HB2 0.02 0.06 0.14 -0.04 1.64 1.83 3a33A1 LEU 104 HB3 0.02 -0.03 0.03 -0.04 1.64 1.61 3a33A1 LEU 104 HG 0.03 0.10 0.03 -0.04 1.64 1.75 3a33A1 LEU 104 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3a33A1 LEU 104 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3a33A1 SER 105 H 0.02 0.57 -0.20 -0.55 8.46 8.32 3a33A1 SER 105 HA 0.01 0.00 0.45 -0.75 4.49 4.20 3a33A1 SER 105 HB2 0.03 0.15 0.09 -0.04 3.95 4.17 3a33A1 SER 105 HB3 0.02 -0.10 0.02 -0.04 3.93 3.84 3a33A1 ILE 106 H 0.01 0.45 -0.26 -0.55 8.25 7.90 3a33A1 ILE 106 HA -0.02 0.01 0.43 -0.75 4.18 3.85 3a33A1 ILE 106 HB -0.02 0.10 0.05 -0.04 1.89 1.98 3a33A1 ILE 106 HG12 0.04 -0.05 -0.11 -0.04 1.49 1.33 3a33A1 ILE 106 HG13 0.01 0.04 -0.05 -0.04 1.21 1.17 3a33A1 ILE 106 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3a33A1 ILE 106 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.58 3a33A1 CYS 107 H -0.00 0.62 -0.06 -0.55 8.50 8.51 3a33A1 CYS 107 HA -0.01 0.05 0.48 -0.75 4.58 4.35 3a33A1 CYS 107 HB2 0.01 0.10 0.16 -0.04 2.97 3.21 3a33A1 CYS 107 HB3 0.02 -0.04 0.02 -0.04 2.97 2.93 3a33A1 SER 108 H 0.01 0.56 -0.22 -0.55 8.46 8.26 3a33A1 SER 108 HA 0.03 -0.01 0.37 -0.75 4.49 4.12 3a33A1 SER 108 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 3a33A1 SER 108 HB3 0.01 0.11 0.19 -0.04 3.93 4.20 3a33A1 LEU 109 H -0.01 0.54 -0.16 -0.55 8.37 8.19 3a33A1 LEU 109 HA 0.02 0.11 0.38 -0.75 4.35 4.12 3a33A1 LEU 109 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.65 3a33A1 LEU 109 HB3 -0.09 0.11 0.09 -0.04 1.64 1.71 3a33A1 LEU 109 HG -0.21 -0.05 -0.25 -0.04 1.64 1.09 3a33A1 LEU 109 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 3a33A1 LEU 109 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 3a33A1 LEU 110 H -0.06 0.48 -0.33 -0.55 8.37 7.91 3a33A1 LEU 110 HA -0.04 -0.04 0.44 -0.75 4.35 3.96 3a33A1 LEU 110 HB2 -0.04 0.19 0.15 -0.04 1.64 1.90 3a33A1 LEU 110 HB3 -0.13 -0.09 -0.01 -0.04 1.64 1.37 3a33A1 LEU 110 HG -0.18 0.19 -0.02 -0.04 1.64 1.60 3a33A1 LEU 110 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.30 3a33A1 LEU 110 HD23 -0.67 -0.04 -0.13 -0.04 0.89 0.00 3a33A1 CYS 111 H 0.07 0.41 -0.12 -0.55 8.50 8.31 3a33A1 CYS 111 HA 0.15 -0.03 0.46 -0.75 4.58 4.41 3a33A1 CYS 111 HB2 0.06 0.21 0.13 -0.04 2.97 3.33 3a33A1 CYS 111 HB3 0.07 -0.07 -0.04 -0.04 2.97 2.89 3a33A1 ASP 112 H 0.09 0.33 -0.43 -0.55 8.40 7.84 3a33A1 ASP 112 HA 0.06 0.13 0.91 -0.75 4.63 4.98 3a33A1 ASP 112 HB2 0.04 -0.05 -0.19 -0.04 2.71 2.47 3a33A1 ASP 112 HB3 0.03 0.00 0.11 -0.04 2.70 2.80 3a33A1 PRO 113 HA -0.03 0.06 0.50 -0.51 4.44 4.46 3a33A1 PRO 113 HB2 -0.99 -0.04 -0.05 -0.04 2.28 1.15 3a33A1 PRO 113 HB3 -0.77 -0.14 0.07 -0.04 2.02 1.14 3a33A1 PRO 113 HG2 -0.44 -0.03 0.05 -0.04 2.03 1.57 3a33A1 PRO 113 HG3 -0.25 0.10 0.07 -0.04 2.03 1.91 3a33A1 PRO 113 HD2 0.01 0.05 0.11 -0.04 3.68 3.82 3a33A1 PRO 113 HD3 0.11 0.30 -0.39 -0.04 3.65 3.63 3a33A1 ASN 114 H -0.13 0.09 0.05 -0.55 8.53 8.00 3a33A1 ASN 114 HA -0.10 0.21 0.82 -0.75 4.76 4.93 3a33A1 ASN 114 HB2 -0.06 0.03 0.20 -0.04 2.88 3.02 3a33A1 ASN 114 HB3 -0.05 -0.08 0.10 -0.04 2.79 2.72 3a33A1 ASN 114 HD21 -0.02 0.05 -0.09 -0.04 7.03 6.93 3a33A1 ASN 114 HD22 -0.04 0.07 -0.10 -0.04 7.74 7.62 3a33A1 PRO 115 HA -0.19 0.04 0.35 -0.51 4.44 4.13 3a33A1 PRO 115 HB2 -0.03 0.07 0.00 -0.04 2.28 2.28 3a33A1 PRO 115 HB3 -0.36 -0.01 0.03 -0.04 2.02 1.64 3a33A1 PRO 115 HG2 -0.01 0.02 -0.05 -0.04 2.03 1.96 3a33A1 PRO 115 HG3 0.08 0.09 -0.05 -0.04 2.03 2.12 3a33A1 PRO 115 HD2 -0.10 0.13 0.11 -0.04 3.68 3.78 3a33A1 PRO 115 HD3 -0.39 0.25 -0.39 -0.04 3.65 3.08 3a33A1 ASP 116 H -0.06 0.09 -0.31 -0.55 8.40 7.57 3a33A1 ASP 116 HA -0.03 0.17 0.66 -0.75 4.63 4.68 3a33A1 ASP 116 HB2 -0.02 -0.01 -0.03 -0.04 2.71 2.61 3a33A1 ASP 116 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 3a33A1 ASP 117 H -0.05 0.11 -0.37 -0.55 8.40 7.54 3a33A1 ASP 117 HA -0.03 0.18 0.56 -0.75 4.63 4.58 3a33A1 ASP 117 HB2 -0.02 -0.02 -0.04 -0.04 2.71 2.59 3a33A1 ASP 117 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.76 3a33A1 PRO 118 HA -0.07 0.15 0.55 -0.51 4.44 4.57 3a33A1 PRO 118 HB2 -0.07 -0.12 -0.33 -0.04 2.28 1.72 3a33A1 PRO 118 HB3 -0.09 0.02 -0.02 -0.04 2.02 1.89 3a33A1 PRO 118 HG2 -0.04 -0.04 -0.07 -0.04 2.03 1.84 3a33A1 PRO 118 HG3 -0.04 0.12 -0.02 -0.04 2.03 2.04 3a33A1 PRO 118 HD2 -0.03 0.08 -0.03 -0.04 3.68 3.66 3a33A1 PRO 118 HD3 -0.04 0.16 -0.58 -0.04 3.65 3.16 3a33A1 LEU 119 H -0.05 0.31 0.31 -0.55 8.37 8.39 3a33A1 LEU 119 HA -0.03 0.09 0.63 -0.75 4.35 4.29 3a33A1 LEU 119 HB2 -0.04 -0.00 0.14 -0.04 1.64 1.70 3a33A1 LEU 119 HB3 -0.04 -0.02 -0.22 -0.04 1.64 1.31 3a33A1 LEU 119 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 3a33A1 LEU 119 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.61 3a33A1 LEU 119 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3a33A1 VAL 120 H -0.07 0.49 0.06 -0.55 8.24 8.17 3a33A1 VAL 120 HA -0.04 0.23 0.87 -0.75 4.13 4.44 3a33A1 VAL 120 HB -0.12 -0.07 0.22 -0.04 2.12 2.11 3a33A1 VAL 120 HG13 -0.05 -0.03 0.01 -0.04 0.97 0.86 3a33A1 VAL 120 HG23 -0.07 0.04 -0.18 -0.04 0.95 0.70 3a33A1 PRO 121 HA -0.04 0.10 0.37 -0.51 4.44 4.36 3a33A1 PRO 121 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 3a33A1 PRO 121 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3a33A1 PRO 121 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 3a33A1 PRO 121 HG3 -0.02 0.15 -0.01 -0.04 2.03 2.10 3a33A1 PRO 121 HD2 -0.02 0.07 0.16 -0.04 3.68 3.84 3a33A1 PRO 121 HD3 -0.03 0.39 -0.44 -0.04 3.65 3.54 3a33A1 GLU 122 H -0.01 0.15 -0.19 -0.55 8.60 8.00 3a33A1 GLU 122 HA 0.01 0.07 0.34 -0.75 4.29 3.96 3a33A1 GLU 122 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 3a33A1 GLU 122 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 3a33A1 GLU 122 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 3a33A1 GLU 122 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 3a33A1 ILE 123 H -0.07 0.29 -0.23 -0.55 8.25 7.68 3a33A1 ILE 123 HA 0.01 0.09 0.58 -0.75 4.18 4.11 3a33A1 ILE 123 HB -0.24 0.10 0.05 -0.04 1.89 1.77 3a33A1 ILE 123 HG12 -0.78 0.02 -0.07 -0.04 1.49 0.62 3a33A1 ILE 123 HG13 -0.18 -0.10 -0.07 -0.04 1.21 0.82 3a33A1 ILE 123 HG23 -0.36 -0.01 -0.26 -0.04 0.93 0.25 3a33A1 ILE 123 HD13 -0.49 -0.00 -0.04 -0.04 0.88 0.31 3a33A1 ALA 124 H -0.08 0.39 0.02 -0.55 8.40 8.19 3a33A1 ALA 124 HA -0.10 -0.02 0.47 -0.75 4.34 3.93 3a33A1 ALA 124 HB3 -0.08 0.08 0.15 -0.04 1.41 1.52 3a33A1 ARG 125 H -0.00 0.56 -0.18 -0.55 8.46 8.28 3a33A1 ARG 125 HA 0.01 0.04 0.38 -0.75 4.34 4.02 3a33A1 ARG 125 HB2 0.01 0.08 0.08 -0.04 1.90 2.02 3a33A1 ARG 125 HB3 0.02 0.10 0.07 -0.04 1.80 1.94 3a33A1 ARG 125 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 3a33A1 ARG 125 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 3a33A1 ARG 125 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3a33A1 ARG 125 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3a33A1 ILE 126 H 0.06 0.34 -0.23 -0.55 8.25 7.88 3a33A1 ILE 126 HA 0.05 0.01 0.42 -0.75 4.18 3.91 3a33A1 ILE 126 HB 0.23 0.11 0.11 -0.04 1.89 2.30 3a33A1 ILE 126 HG12 0.08 0.03 0.13 -0.04 1.49 1.68 3a33A1 ILE 126 HG13 0.16 0.01 0.09 -0.04 1.21 1.43 3a33A1 ILE 126 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.90 3a33A1 ILE 126 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 3a33A1 TYR 127 H 0.12 0.66 -0.03 -0.55 8.29 8.49 3a33A1 TYR 127 HA -0.27 -0.04 0.38 -0.75 4.56 3.87 3a33A1 TYR 127 HB2 -0.50 -0.01 0.08 -0.04 3.06 2.59 3a33A1 TYR 127 HB3 -0.25 0.13 0.17 -0.04 2.98 2.99 3a33A1 TYR 127 HD2 -1.33 -0.00 -0.09 -0.04 7.15 5.69 3a33A1 TYR 127 HE2 -0.27 0.04 -0.00 -0.04 6.85 6.57 3a33A1 LYS 128 H 0.04 0.56 -0.29 -0.55 8.42 8.18 3a33A1 LYS 128 HA -0.05 0.05 0.32 -0.75 4.32 3.88 3a33A1 LYS 128 HB2 0.02 0.16 0.11 -0.04 1.87 2.12 3a33A1 LYS 128 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 3a33A1 LYS 128 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.39 3a33A1 LYS 128 HG3 0.13 -0.05 -0.07 -0.04 1.46 1.42 3a33A1 LYS 128 HD2 0.01 -0.06 -0.17 -0.04 1.69 1.42 3a33A1 LYS 128 HD3 0.01 -0.08 -0.20 -0.04 1.68 1.37 3a33A1 LYS 128 HE2 0.01 0.13 -0.27 -0.04 2.99 2.81 3a33A1 LYS 128 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 3a33A1 THR 129 H -0.02 0.31 -0.15 -0.55 8.28 7.88 3a33A1 THR 129 HA -0.03 0.18 0.88 -0.75 4.39 4.67 3a33A1 THR 129 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 3a33A1 THR 129 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 3a33A1 ASP 130 H -0.03 0.63 -0.07 -0.55 8.40 8.38 3a33A1 ASP 130 HA -0.03 0.10 0.67 -0.75 4.63 4.61 3a33A1 ASP 130 HB2 0.00 0.11 -0.17 -0.04 2.71 2.61 3a33A1 ASP 130 HB3 0.02 -0.02 0.20 -0.04 2.70 2.86 3a33A1 ARG 131 H -0.11 0.27 0.02 -0.55 8.46 8.09 3a33A1 ARG 131 HA -0.17 0.09 0.48 -0.75 4.34 3.99 3a33A1 ARG 131 HB2 -0.26 0.16 0.17 -0.04 1.90 1.93 3a33A1 ARG 131 HB3 -0.12 -0.06 0.05 -0.04 1.80 1.63 3a33A1 ARG 131 HG2 -0.21 0.02 0.04 -0.04 1.67 1.48 3a33A1 ARG 131 HG3 -0.13 -0.07 0.03 -0.04 1.67 1.46 3a33A1 ARG 131 HD2 -0.67 0.02 0.08 -0.04 3.22 2.61 3a33A1 ARG 131 HD3 -0.85 -0.07 0.18 -0.04 3.22 2.44 3a33A1 GLU 132 H -0.03 0.07 -0.37 -0.55 8.60 7.73 3a33A1 GLU 132 HA -0.01 0.14 0.59 -0.75 4.29 4.26 3a33A1 GLU 132 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 3a33A1 GLU 132 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 3a33A1 GLU 132 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3a33A1 GLU 132 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 3a33A1 LYS 133 H 0.01 0.19 -0.02 -0.55 8.42 8.04 3a33A1 LYS 133 HA -0.02 0.05 0.53 -0.75 4.32 4.13 3a33A1 LYS 133 HB2 0.01 -0.02 0.16 -0.04 1.87 1.97 3a33A1 LYS 133 HB3 0.04 0.11 0.10 -0.04 1.79 2.00 3a33A1 LYS 133 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.39 3a33A1 LYS 133 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 3a33A1 LYS 133 HD2 0.03 0.01 -0.08 -0.04 1.69 1.61 3a33A1 LYS 133 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3a33A1 LYS 133 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 3a33A1 LYS 133 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 3a33A1 TYR 134 H 0.13 0.52 -0.15 -0.55 8.29 8.24 3a33A1 TYR 134 HA 0.05 -0.03 0.36 -0.75 4.56 4.19 3a33A1 TYR 134 HB2 0.07 -0.03 -0.18 -0.04 3.06 2.87 3a33A1 TYR 134 HB3 -0.05 0.12 0.12 -0.04 2.98 3.13 3a33A1 TYR 134 HD2 0.12 0.02 -0.08 -0.04 7.15 7.18 3a33A1 TYR 134 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 3a33A1 ASN 135 H 0.10 0.58 -0.12 -0.55 8.53 8.55 3a33A1 ASN 135 HA -0.15 0.02 0.48 -0.75 4.76 4.36 3a33A1 ASN 135 HB2 -0.01 0.06 0.17 -0.04 2.88 3.06 3a33A1 ASN 135 HB3 -0.03 -0.04 0.08 -0.04 2.79 2.76 3a33A1 ASN 135 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 3a33A1 ASN 135 HD22 0.00 -0.07 0.02 -0.04 7.74 7.65 3a33A1 ARG 136 H -0.06 0.44 -0.23 -0.55 8.46 8.06 3a33A1 ARG 136 HA -0.06 0.02 0.49 -0.75 4.34 4.04 3a33A1 ARG 136 HB2 -0.07 0.20 0.29 -0.04 1.90 2.29 3a33A1 ARG 136 HB3 -0.05 -0.06 -0.03 -0.04 1.80 1.62 3a33A1 ARG 136 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 3a33A1 ARG 136 HG3 -0.03 0.19 0.07 -0.04 1.67 1.87 3a33A1 ARG 136 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3a33A1 ARG 136 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3a33A1 ILE 137 H -0.22 0.64 0.05 -0.55 8.25 8.18 3a33A1 ILE 137 HA -0.17 0.00 0.47 -0.75 4.18 3.72 3a33A1 ILE 137 HB -0.97 0.07 0.13 -0.04 1.89 1.08 3a33A1 ILE 137 HG12 -0.17 -0.05 0.03 -0.04 1.49 1.26 3a33A1 ILE 137 HG13 -0.20 0.35 0.11 -0.04 1.21 1.43 3a33A1 ILE 137 HG23 -1.04 -0.02 -0.05 -0.04 0.93 -0.22 3a33A1 ILE 137 HD13 -0.16 -0.03 -0.05 -0.04 0.88 0.61 3a33A1 ALA 138 H -0.49 0.71 -0.00 -0.55 8.40 8.07 3a33A1 ALA 138 HA -0.15 -0.08 0.48 -0.75 4.34 3.84 3a33A1 ALA 138 HB3 -0.51 0.02 0.10 -0.04 1.41 0.97 3a33A1 ARG 139 H -0.15 0.52 -0.14 -0.55 8.46 8.14 3a33A1 ARG 139 HA 0.01 0.33 0.61 -0.75 4.34 4.54 3a33A1 ARG 139 HB2 -0.05 0.18 0.31 -0.04 1.90 2.30 3a33A1 ARG 139 HB3 -0.00 -0.09 -0.00 -0.04 1.80 1.66 3a33A1 ARG 139 HG2 -0.01 0.10 0.17 -0.04 1.67 1.88 3a33A1 ARG 139 HG3 -0.06 -0.03 0.20 -0.04 1.67 1.74 3a33A1 ARG 139 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 3a33A1 ARG 139 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3a33A1 GLU 140 H 0.02 0.47 -0.14 -0.55 8.60 8.40 3a33A1 GLU 140 HA 0.07 0.02 0.48 -0.75 4.29 4.10 3a33A1 GLU 140 HB2 0.07 0.16 0.25 -0.04 2.09 2.53 3a33A1 GLU 140 HB3 0.20 -0.04 -0.01 -0.04 1.99 2.09 3a33A1 GLU 140 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 3a33A1 GLU 140 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3a33A1 TRP 141 H 0.45 0.60 -0.01 -0.55 7.97 8.46 3a33A1 TRP 141 HA 0.21 0.00 0.56 -0.75 4.62 4.64 3a33A1 TRP 141 HB2 0.21 0.13 0.16 -0.04 3.23 3.68 3a33A1 TRP 141 HB3 0.35 -0.01 -0.08 -0.04 3.23 3.45 3a33A1 TRP 141 HD1 -0.02 0.02 0.01 -0.04 7.22 7.19 3a33A1 TRP 141 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.07 3a33A1 TRP 141 HE3 0.14 -0.03 -0.46 -0.04 7.59 7.19 3a33A1 TRP 141 HZ2 0.16 -0.02 -0.05 -0.04 7.44 7.49 3a33A1 TRP 141 HZ3 0.00 0.02 -0.19 -0.04 7.13 6.93 3a33A1 TRP 141 HH2 0.10 -0.03 -0.05 -0.04 7.19 7.17 3a33A1 THR 142 H 0.34 0.51 -0.19 -0.55 8.28 8.39 3a33A1 THR 142 HA 0.36 -0.01 0.42 -0.75 4.39 4.41 3a33A1 THR 142 HB 0.19 0.18 0.18 -0.04 4.32 4.83 3a33A1 THR 142 HG23 0.22 -0.01 -0.12 -0.04 1.22 1.27 3a33A1 GLN 143 H 0.12 0.45 -0.18 -0.55 8.47 8.31 3a33A1 GLN 143 HA 0.02 0.05 0.53 -0.75 4.36 4.21 3a33A1 GLN 143 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 3a33A1 GLN 143 HB3 -0.00 -0.07 0.02 -0.04 2.02 1.92 3a33A1 GLN 143 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 3a33A1 GLN 143 HG3 0.05 0.15 0.05 -0.04 2.39 2.61 3a33A1 GLN 143 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.84 3a33A1 GLN 143 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 3a33A1 LYS 144 H -0.03 0.54 -0.02 -0.55 8.42 8.36 3a33A1 LYS 144 HA -0.22 0.00 0.51 -0.75 4.32 3.85 3a33A1 LYS 144 HB2 -0.66 0.04 0.20 -0.04 1.87 1.41 3a33A1 LYS 144 HB3 -0.98 -0.07 0.03 -0.04 1.79 0.72 3a33A1 LYS 144 HG2 -0.29 -0.08 0.04 -0.04 1.46 1.09 3a33A1 LYS 144 HG3 -0.15 0.15 0.11 -0.04 1.46 1.52 3a33A1 LYS 144 HD2 -0.19 -0.01 -0.18 -0.04 1.69 1.28 3a33A1 LYS 144 HD3 -0.61 -0.03 -0.01 -0.04 1.68 0.99 3a33A1 LYS 144 HE2 -0.16 -0.02 -0.02 -0.04 2.99 2.75 3a33A1 LYS 144 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.81 3a33A1 TYR 145 H 0.09 0.59 -0.09 -0.55 8.29 8.32 3a33A1 TYR 145 HA -0.01 0.16 0.62 -0.75 4.56 4.58 3a33A1 TYR 145 HB2 0.13 0.22 0.09 -0.04 3.06 3.46 3a33A1 TYR 145 HB3 0.07 -0.15 0.14 -0.04 2.98 3.00 3a33A1 TYR 145 HD2 -0.04 0.08 0.05 -0.04 7.15 7.19 3a33A1 TYR 145 HE2 -0.71 -0.04 -0.02 -0.04 6.85 6.05 3a33A1 ALA 146 H 0.06 0.42 0.00 -0.55 8.40 8.33 3a33A1 ALA 146 HA -0.10 0.21 0.77 -0.75 4.34 4.46 3a33A1 ALA 146 HB3 -0.49 -0.01 0.12 -0.04 1.41 0.98 3a33A1 MET 147 H -0.01 0.25 -0.20 -0.55 8.47 7.97 3a33A1 MET 147 HA 0.00 0.12 0.23 -0.75 4.52 4.11 3a33A1 MET 147 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.13 3a33A1 MET 147 HB3 -0.01 0.18 0.13 -0.04 2.03 2.29 3a33A1 MET 147 HG2 0.00 0.09 -0.01 -0.04 2.63 2.67 3a33A1 MET 147 HG3 0.00 -0.04 0.03 -0.04 2.56 2.51 3a33A1 MET 147 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00