============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 2.620 16.542 -0.125 -99.200 -91.000 PHE 21 1.000 3.418 1.831 -2.921 -99.200 -91.000 TRP 22 1.040 1.425 8.623 -0.674 -99.200 -91.000 TRP6 22 1.020 0.736 9.364 1.457 -99.200 -91.000 TRP 31 1.040 -5.459 9.490 -0.925 -99.200 -91.000 TRP6 31 1.020 -3.971 10.094 -2.653 -99.200 -91.000 PHE 32 1.000 -5.258 3.593 4.391 -99.200 -91.000 HIS 33 0.900 2.531 7.000 4.503 -99.200 -91.000 HIS 46 0.900 4.448 -8.163 -9.733 -99.200 -91.000 TYR 50 0.840 -3.402 -5.000 1.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A2 GLY 1 HA2 -0.03 -0.12 0.23 -0.51 4.01 3.58 1we9A2 GLY 1 HA3 -0.02 0.02 0.13 -0.51 4.01 3.63 1we9A2 SER 2 H -0.02 0.08 0.09 -0.55 8.46 8.06 1we9A2 SER 2 HA -0.02 -0.03 0.30 -0.75 4.49 3.99 1we9A2 SER 2 HB2 -0.02 0.13 -0.32 -0.04 3.95 3.70 1we9A2 SER 2 HB3 -0.02 0.02 0.23 -0.04 3.93 4.12 1we9A2 SER 3 H -0.04 -0.09 -0.23 -0.55 8.46 7.56 1we9A2 SER 3 HA -0.04 0.24 0.90 -0.75 4.49 4.83 1we9A2 SER 3 HB2 -0.05 0.17 -0.12 -0.04 3.95 3.90 1we9A2 SER 3 HB3 -0.06 -0.04 0.01 -0.04 3.93 3.80 1we9A2 GLY 4 H -0.06 -0.00 0.10 -0.55 8.43 7.92 1we9A2 GLY 4 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 1we9A2 GLY 4 HA3 -0.05 0.17 0.70 -0.51 4.01 4.32 1we9A2 SER 5 H -0.09 0.18 0.08 -0.55 8.46 8.08 1we9A2 SER 5 HA -0.24 0.20 0.92 -0.75 4.49 4.61 1we9A2 SER 5 HB2 -0.30 0.00 -0.03 -0.04 3.95 3.58 1we9A2 SER 5 HB3 -0.12 -0.05 0.14 -0.04 3.93 3.86 1we9A2 SER 6 H -0.23 0.20 -0.01 -0.55 8.46 7.88 1we9A2 SER 6 HA -0.16 0.02 0.51 -0.75 4.49 4.11 1we9A2 SER 6 HB2 -0.15 0.04 0.03 -0.04 3.95 3.82 1we9A2 SER 6 HB3 -0.24 0.03 0.07 -0.04 3.93 3.75 1we9A2 GLY 7 H -0.18 -0.00 0.24 -0.55 8.43 7.94 1we9A2 GLY 7 HA2 -0.36 0.00 0.30 -0.51 4.01 3.44 1we9A2 GLY 7 HA3 -0.80 0.21 0.86 -0.51 4.01 3.78 1we9A2 GLN 8 H -0.05 -0.05 0.21 -0.55 8.47 8.03 1we9A2 GLN 8 HA 0.14 0.13 0.53 -0.75 4.36 4.41 1we9A2 GLN 8 HB2 0.04 0.02 0.14 -0.04 2.15 2.30 1we9A2 GLN 8 HB3 0.07 -0.02 0.03 -0.04 2.02 2.05 1we9A2 GLN 8 HG2 0.13 0.03 -0.02 -0.04 2.40 2.50 1we9A2 GLN 8 HG3 0.14 0.09 0.07 -0.04 2.39 2.64 1we9A2 GLN 8 HE21 0.10 0.39 0.20 -0.04 6.97 7.61 1we9A2 GLN 8 HE22 0.06 -0.07 0.05 -0.04 7.69 7.69 1we9A2 CYS 9 H 0.27 0.09 0.22 -0.55 8.50 8.53 1we9A2 CYS 9 HA 0.40 0.35 0.80 -0.75 4.58 5.38 1we9A2 CYS 9 HB2 0.08 0.21 0.21 -0.04 2.97 3.43 1we9A2 CYS 9 HB3 0.17 -0.16 0.31 -0.04 2.97 3.24 1we9A2 GLY 10 H 0.66 0.17 0.14 -0.55 8.43 8.85 1we9A2 GLY 10 HA2 0.14 0.18 0.30 -0.51 4.01 4.13 1we9A2 GLY 10 HA3 0.17 0.03 0.26 -0.51 4.01 3.95 1we9A2 ALA 11 H 0.00 -0.07 -0.17 -0.55 8.40 7.61 1we9A2 ALA 11 HA -0.06 0.14 0.33 -0.75 4.34 4.00 1we9A2 ALA 11 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 1we9A2 CYS 12 H 0.12 -0.21 -0.25 -0.55 8.50 7.62 1we9A2 CYS 12 HA 0.05 0.29 0.82 -0.75 4.58 4.99 1we9A2 CYS 12 HB2 0.05 0.07 -0.02 -0.04 2.97 3.02 1we9A2 CYS 12 HB3 0.05 0.02 -0.14 -0.04 2.97 2.86 1we9A2 GLY 13 H 0.19 -0.28 0.15 -0.55 8.43 7.95 1we9A2 GLY 13 HA2 0.20 -0.31 0.51 -0.51 4.01 3.90 1we9A2 GLY 13 HA3 0.13 0.18 0.59 -0.51 4.01 4.40 1we9A2 GLU 14 H 0.30 -0.13 0.05 -0.55 8.60 8.27 1we9A2 GLU 14 HA 0.09 0.15 0.36 -0.75 4.29 4.14 1we9A2 GLU 14 HB2 0.08 -0.06 0.06 -0.04 2.09 2.12 1we9A2 GLU 14 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 1we9A2 GLU 14 HG2 0.01 -0.07 -0.05 -0.04 2.34 2.19 1we9A2 GLU 14 HG3 -0.13 -0.01 0.01 -0.04 2.34 2.16 1we9A2 SER 15 H 0.07 0.05 0.11 -0.55 8.46 8.15 1we9A2 SER 15 HA 0.15 0.13 0.52 -0.75 4.49 4.53 1we9A2 SER 15 HB2 0.06 -0.05 0.11 -0.04 3.95 4.02 1we9A2 SER 15 HB3 0.09 0.09 0.01 -0.04 3.93 4.08 1we9A2 TYR 16 H 0.25 0.09 0.12 -0.55 8.29 8.20 1we9A2 TYR 16 HA 0.28 0.06 0.32 -0.75 4.56 4.47 1we9A2 TYR 16 HB2 0.03 0.05 0.07 -0.04 3.06 3.17 1we9A2 TYR 16 HB3 0.05 -0.05 0.12 -0.04 2.98 3.06 1we9A2 TYR 16 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.09 1we9A2 TYR 16 HE2 0.00 0.04 -0.11 -0.04 6.85 6.74 1we9A2 ALA 17 H 0.51 0.24 0.17 -0.55 8.40 8.78 1we9A2 ALA 17 HA -0.26 0.11 0.83 -0.75 4.34 4.27 1we9A2 ALA 17 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 1we9A2 ALA 18 H -0.13 0.07 0.14 -0.55 8.40 7.94 1we9A2 ALA 18 HA 0.17 0.23 0.72 -0.75 4.34 4.70 1we9A2 ALA 18 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1we9A2 ASP 19 H 0.03 -0.02 0.11 -0.55 8.40 7.97 1we9A2 ASP 19 HA 0.08 0.12 0.40 -0.75 4.63 4.48 1we9A2 ASP 19 HB2 0.03 0.04 0.05 -0.04 2.71 2.78 1we9A2 ASP 19 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 1we9A2 GLU 20 H 0.02 -0.08 -0.20 -0.55 8.60 7.79 1we9A2 GLU 20 HA -0.07 -0.07 0.30 -0.75 4.29 3.69 1we9A2 GLU 20 HB2 -0.10 0.04 -0.13 -0.04 2.09 1.87 1we9A2 GLU 20 HB3 -0.51 0.01 -0.14 -0.04 1.99 1.31 1we9A2 GLU 20 HG2 -0.12 -0.06 0.02 -0.04 2.34 2.14 1we9A2 GLU 20 HG3 -0.32 0.05 -0.03 -0.04 2.34 1.99 1we9A2 PHE 21 H 0.03 -0.02 0.19 -0.55 8.34 7.99 1we9A2 PHE 21 HA 0.11 0.26 0.79 -0.75 4.62 5.02 1we9A2 PHE 21 HB2 0.02 0.11 0.15 -0.04 3.15 3.39 1we9A2 PHE 21 HB3 -0.04 -0.15 0.23 -0.04 3.06 3.07 1we9A2 PHE 21 HD2 0.03 -0.04 0.02 -0.04 7.28 7.26 1we9A2 PHE 21 HE2 0.00 0.08 -0.15 -0.04 7.38 7.28 1we9A2 PHE 21 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.12 1we9A2 TRP 22 H 0.43 0.26 0.23 -0.55 7.97 8.34 1we9A2 TRP 22 HA -0.28 0.11 1.00 -0.75 4.62 4.70 1we9A2 TRP 22 HB2 -0.05 0.01 0.07 -0.04 3.23 3.23 1we9A2 TRP 22 HB3 -0.09 0.03 0.17 -0.04 3.23 3.30 1we9A2 TRP 22 HD1 0.19 0.06 0.09 -0.04 7.22 7.53 1we9A2 TRP 22 HE1 0.19 0.28 -0.00 -0.04 10.20 10.63 1we9A2 TRP 22 HE3 -0.07 -0.00 -0.37 -0.04 7.59 7.11 1we9A2 TRP 22 HZ2 0.23 -0.19 0.05 -0.04 7.44 7.49 1we9A2 TRP 22 HZ3 -0.19 -0.03 -0.14 -0.04 7.13 6.73 1we9A2 TRP 22 HH2 0.18 -0.00 -0.13 -0.04 7.19 7.19 1we9A2 ILE 23 H -0.05 0.26 0.06 -0.55 8.25 7.97 1we9A2 ILE 23 HA -0.11 0.25 0.76 -0.75 4.18 4.33 1we9A2 ILE 23 HB -0.03 0.05 -0.03 -0.04 1.89 1.84 1we9A2 ILE 23 HG12 0.20 -0.06 -0.21 -0.04 1.49 1.39 1we9A2 ILE 23 HG13 0.10 -0.14 -0.10 -0.04 1.21 1.03 1we9A2 ILE 23 HG23 -0.28 -0.01 -0.36 -0.04 0.93 0.24 1we9A2 ILE 23 HD13 0.19 0.03 -0.44 -0.04 0.88 0.62 1we9A2 CYS 24 H 0.01 0.19 0.12 -0.55 8.50 8.27 1we9A2 CYS 24 HA -0.23 0.25 0.99 -0.75 4.58 4.83 1we9A2 CYS 24 HB2 -0.11 0.07 0.03 -0.04 2.97 2.92 1we9A2 CYS 24 HB3 -0.13 0.04 -0.06 -0.04 2.97 2.78 1we9A2 CYS 25 H -0.12 0.29 0.20 -0.55 8.50 8.31 1we9A2 CYS 25 HA 0.07 0.39 1.04 -0.75 4.58 5.32 1we9A2 CYS 25 HB2 0.17 0.04 -0.00 -0.04 2.97 3.13 1we9A2 CYS 25 HB3 0.02 -0.18 0.17 -0.04 2.97 2.94 1we9A2 ASP 26 H 0.03 0.09 0.18 -0.55 8.40 8.15 1we9A2 ASP 26 HA -0.00 0.30 0.83 -0.75 4.63 5.00 1we9A2 ASP 26 HB2 0.01 0.02 0.02 -0.04 2.71 2.71 1we9A2 ASP 26 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 1we9A2 LEU 27 H 0.02 -0.00 0.12 -0.55 8.37 7.96 1we9A2 LEU 27 HA 0.01 0.15 0.35 -0.75 4.35 4.11 1we9A2 LEU 27 HB2 0.03 -0.21 0.16 -0.04 1.64 1.58 1we9A2 LEU 27 HB3 0.02 0.10 -0.03 -0.04 1.64 1.70 1we9A2 LEU 27 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 1we9A2 LEU 27 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1we9A2 LEU 27 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 1we9A2 CYS 28 H 0.05 -0.16 -0.11 -0.55 8.50 7.73 1we9A2 CYS 28 HA 0.04 0.29 0.74 -0.75 4.58 4.90 1we9A2 CYS 28 HB2 0.08 0.10 -0.05 -0.04 2.97 3.06 1we9A2 CYS 28 HB3 0.09 0.00 -0.05 -0.04 2.97 2.97 1we9A2 GLU 29 H 0.03 -0.26 -0.23 -0.55 8.60 7.59 1we9A2 GLU 29 HA -0.08 -0.01 0.33 -0.75 4.29 3.77 1we9A2 GLU 29 HB2 -0.02 0.06 -0.43 -0.04 2.09 1.66 1we9A2 GLU 29 HB3 -0.02 0.11 0.30 -0.04 1.99 2.34 1we9A2 GLU 29 HG2 -0.11 0.10 0.21 -0.04 2.34 2.50 1we9A2 GLU 29 HG3 -0.05 -0.03 0.08 -0.04 2.34 2.31 1we9A2 MET 30 H -0.12 -0.18 -0.06 -0.55 8.47 7.56 1we9A2 MET 30 HA -0.05 0.29 0.60 -0.75 4.52 4.61 1we9A2 MET 30 HB2 -0.34 -0.15 -0.02 -0.04 2.15 1.59 1we9A2 MET 30 HB3 -0.79 -0.04 0.02 -0.04 2.03 1.19 1we9A2 MET 30 HG2 0.04 0.07 -0.22 -0.04 2.63 2.47 1we9A2 MET 30 HG3 0.18 -0.03 -0.06 -0.04 2.56 2.61 1we9A2 MET 30 HE3 0.13 0.03 -0.00 -0.04 2.10 2.21 1we9A2 TRP 31 H -0.15 0.19 0.03 -0.55 7.97 7.49 1we9A2 TRP 31 HA -0.26 0.28 0.98 -0.75 4.62 4.87 1we9A2 TRP 31 HB2 -0.26 -0.01 0.05 -0.04 3.23 2.96 1we9A2 TRP 31 HB3 -0.42 0.05 0.03 -0.04 3.23 2.85 1we9A2 TRP 31 HD1 -0.22 -0.11 -0.12 -0.04 7.22 6.73 1we9A2 TRP 31 HE1 -0.15 0.03 -0.03 -0.04 10.20 10.01 1we9A2 TRP 31 HE3 -1.07 -0.02 0.01 -0.04 7.59 6.47 1we9A2 TRP 31 HZ2 -0.14 -0.01 -0.00 -0.04 7.44 7.25 1we9A2 TRP 31 HZ3 -0.47 -0.00 0.01 -0.04 7.13 6.63 1we9A2 TRP 31 HH2 -0.16 -0.02 0.00 -0.04 7.19 6.97 1we9A2 PHE 32 H -0.09 0.32 0.09 -0.55 8.34 8.10 1we9A2 PHE 32 HA 0.04 0.13 0.94 -0.75 4.62 4.97 1we9A2 PHE 32 HB2 -0.03 0.06 -0.06 -0.04 3.15 3.08 1we9A2 PHE 32 HB3 -0.02 -0.10 0.14 -0.04 3.06 3.04 1we9A2 PHE 32 HD2 0.05 -0.02 -0.06 -0.04 7.28 7.22 1we9A2 PHE 32 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.37 1we9A2 PHE 32 HZ 0.06 0.08 -0.07 -0.04 7.32 7.35 1we9A2 HIS 33 H 0.05 0.07 0.18 -0.55 8.41 8.17 1we9A2 HIS 33 HA -0.46 0.41 1.02 -0.75 4.63 4.85 1we9A2 HIS 33 HB2 -0.17 -0.10 0.17 -0.04 3.26 3.12 1we9A2 HIS 33 HB3 -0.31 0.02 0.07 -0.04 3.20 2.94 1we9A2 HIS 33 HD2 -1.57 0.12 -0.21 -0.04 6.97 5.26 1we9A2 HIS 33 HE1 -0.05 -0.13 0.02 -0.04 7.75 7.54 1we9A2 GLY 34 H -0.57 0.92 0.29 -0.55 8.43 8.53 1we9A2 GLY 34 HA2 -0.29 0.01 0.23 -0.51 4.01 3.45 1we9A2 GLY 34 HA3 -0.23 0.16 0.26 -0.51 4.01 3.68 1we9A2 LYS 35 H -0.06 0.08 -0.19 -0.55 8.42 7.69 1we9A2 LYS 35 HA -0.01 0.09 0.36 -0.75 4.32 4.00 1we9A2 LYS 35 HB2 -0.03 0.03 0.07 -0.04 1.87 1.89 1we9A2 LYS 35 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.65 1we9A2 LYS 35 HG2 -0.05 0.01 -0.05 -0.04 1.46 1.32 1we9A2 LYS 35 HG3 -0.04 0.04 -0.34 -0.04 1.46 1.09 1we9A2 LYS 35 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.65 1we9A2 LYS 35 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1we9A2 LYS 35 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1we9A2 LYS 35 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1we9A2 CYS 36 H -0.02 0.04 -0.27 -0.55 8.50 7.69 1we9A2 CYS 36 HA -0.02 0.12 0.40 -0.75 4.58 4.33 1we9A2 CYS 36 HB2 0.03 0.02 0.26 -0.04 2.97 3.24 1we9A2 CYS 36 HB3 -0.02 -0.01 0.02 -0.04 2.97 2.91 1we9A2 VAL 37 H -0.07 0.49 -0.15 -0.55 8.24 7.96 1we9A2 VAL 37 HA -0.06 0.07 0.46 -0.75 4.13 3.84 1we9A2 VAL 37 HB -0.08 -0.16 -0.01 -0.04 2.12 1.84 1we9A2 VAL 37 HG13 -0.23 0.01 -0.18 -0.04 0.97 0.53 1we9A2 VAL 37 HG23 -0.36 -0.01 -0.02 -0.04 0.95 0.52 1we9A2 LYS 38 H -0.05 0.21 -1.12 -0.55 8.42 6.90 1we9A2 LYS 38 HA -0.03 0.05 0.28 -0.75 4.32 3.87 1we9A2 LYS 38 HB2 -0.00 0.19 0.13 -0.04 1.87 2.14 1we9A2 LYS 38 HB3 -0.01 -0.08 0.18 -0.04 1.79 1.84 1we9A2 LYS 38 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.38 1we9A2 LYS 38 HG3 -0.02 0.13 -0.21 -0.04 1.46 1.32 1we9A2 LYS 38 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 1we9A2 LYS 38 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1we9A2 LYS 38 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1we9A2 LYS 38 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1we9A2 ILE 39 H -0.04 0.62 -0.01 -0.55 8.25 8.27 1we9A2 ILE 39 HA -0.02 0.09 0.78 -0.75 4.18 4.28 1we9A2 ILE 39 HB -0.07 -0.03 -0.06 -0.04 1.89 1.69 1we9A2 ILE 39 HG12 -0.11 -0.02 -0.04 -0.04 1.49 1.28 1we9A2 ILE 39 HG13 -0.26 0.25 -0.70 -0.04 1.21 0.46 1we9A2 ILE 39 HG23 0.09 0.00 -0.20 -0.04 0.93 0.77 1we9A2 ILE 39 HD13 -0.69 -0.04 -0.12 -0.04 0.88 -0.01 1we9A2 THR 40 H 0.00 0.15 0.09 -0.55 8.28 7.97 1we9A2 THR 40 HA 0.04 0.17 0.46 -0.75 4.39 4.30 1we9A2 THR 40 HB -0.03 -0.15 0.10 -0.04 4.32 4.20 1we9A2 THR 40 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 1we9A2 PRO 41 HA -0.79 0.15 0.40 -0.51 4.44 3.69 1we9A2 PRO 41 HB2 -0.17 0.10 0.04 -0.04 2.28 2.21 1we9A2 PRO 41 HB3 -0.06 0.02 0.15 -0.04 2.02 2.09 1we9A2 PRO 41 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 1we9A2 PRO 41 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1we9A2 PRO 41 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 1we9A2 PRO 41 HD3 0.06 0.16 0.20 -0.04 3.65 4.04 1we9A2 ALA 42 H -0.09 -0.03 -0.42 -0.55 8.40 7.31 1we9A2 ALA 42 HA -0.09 0.25 0.71 -0.75 4.34 4.45 1we9A2 ALA 42 HB3 -0.05 0.02 0.03 -0.04 1.41 1.36 1we9A2 ARG 43 H -0.08 -0.02 -0.07 -0.55 8.46 7.75 1we9A2 ARG 43 HA -0.21 0.13 0.45 -0.75 4.34 3.96 1we9A2 ARG 43 HB2 -0.11 0.01 0.10 -0.04 1.90 1.87 1we9A2 ARG 43 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 1we9A2 ARG 43 HG2 -0.04 0.01 -0.22 -0.04 1.67 1.38 1we9A2 ARG 43 HG3 -0.19 0.02 0.04 -0.04 1.67 1.50 1we9A2 ARG 43 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 1we9A2 ARG 43 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 1we9A2 ALA 44 H -0.07 0.38 -0.20 -0.55 8.40 7.96 1we9A2 ALA 44 HA 0.06 -0.03 0.26 -0.75 4.34 3.87 1we9A2 ALA 44 HB3 -0.08 0.03 -0.06 -0.04 1.41 1.26 1we9A2 GLU 45 H -0.04 0.12 -0.80 -0.55 8.60 7.34 1we9A2 GLU 45 HA 0.00 0.03 0.30 -0.75 4.29 3.87 1we9A2 GLU 45 HB2 0.12 0.21 0.10 -0.04 2.09 2.48 1we9A2 GLU 45 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.92 1we9A2 GLU 45 HG2 -0.07 -0.01 0.04 -0.04 2.34 2.26 1we9A2 GLU 45 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.34 1we9A2 HIS 46 H 0.30 0.44 -0.15 -0.55 8.41 8.46 1we9A2 HIS 46 HA 0.00 0.02 0.45 -0.75 4.63 4.35 1we9A2 HIS 46 HB2 0.01 0.03 0.10 -0.04 3.26 3.36 1we9A2 HIS 46 HB3 0.01 -0.07 0.02 -0.04 3.20 3.12 1we9A2 HIS 46 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1we9A2 HIS 46 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1we9A2 ILE 47 H 0.12 0.17 -0.20 -0.55 8.25 7.79 1we9A2 ILE 47 HA 0.10 -0.08 0.40 -0.75 4.18 3.85 1we9A2 ILE 47 HB 0.10 0.12 0.08 -0.04 1.89 2.16 1we9A2 ILE 47 HG12 0.12 -0.01 -0.05 -0.04 1.49 1.51 1we9A2 ILE 47 HG13 0.08 0.03 -0.09 -0.04 1.21 1.19 1we9A2 ILE 47 HG23 0.17 -0.03 -0.20 -0.04 0.93 0.83 1we9A2 ILE 47 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 1we9A2 LYS 48 H 0.08 -0.04 0.15 -0.55 8.42 8.05 1we9A2 LYS 48 HA 0.05 0.29 0.92 -0.75 4.32 4.83 1we9A2 LYS 48 HB2 0.04 -0.09 0.16 -0.04 1.87 1.94 1we9A2 LYS 48 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1we9A2 LYS 48 HG2 0.03 0.22 -0.21 -0.04 1.46 1.46 1we9A2 LYS 48 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 1we9A2 LYS 48 HD2 0.02 0.03 0.07 -0.04 1.69 1.76 1we9A2 LYS 48 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1we9A2 LYS 48 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1we9A2 LYS 48 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1we9A2 GLN 49 H 0.06 0.06 0.07 -0.55 8.47 8.11 1we9A2 GLN 49 HA 0.06 0.25 0.87 -0.75 4.36 4.79 1we9A2 GLN 49 HB2 0.02 -0.05 0.05 -0.04 2.15 2.14 1we9A2 GLN 49 HB3 0.02 0.08 -0.09 -0.04 2.02 1.99 1we9A2 GLN 49 HG2 0.03 -0.07 0.14 -0.04 2.40 2.46 1we9A2 GLN 49 HG3 0.01 -0.01 0.17 -0.04 2.39 2.52 1we9A2 GLN 49 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 1we9A2 GLN 49 HE22 0.00 0.02 -0.00 -0.04 7.69 7.68 1we9A2 TYR 50 H 0.18 0.30 0.01 -0.55 8.29 8.24 1we9A2 TYR 50 HA 0.03 0.15 0.70 -0.75 4.56 4.68 1we9A2 TYR 50 HB2 0.05 0.01 -0.02 -0.04 3.06 3.07 1we9A2 TYR 50 HB3 0.05 0.03 0.02 -0.04 2.98 3.05 1we9A2 TYR 50 HD2 0.04 -0.09 -0.35 -0.04 7.15 6.71 1we9A2 TYR 50 HE2 0.01 -0.07 -0.20 -0.04 6.85 6.55 1we9A2 LYS 51 H -0.88 0.22 0.12 -0.55 8.42 7.33 1we9A2 LYS 51 HA -0.07 -0.02 0.80 -0.75 4.32 4.28 1we9A2 LYS 51 HB2 -0.18 0.05 0.11 -0.04 1.87 1.81 1we9A2 LYS 51 HB3 -0.37 0.05 0.24 -0.04 1.79 1.67 1we9A2 LYS 51 HG2 -0.10 0.01 -0.02 -0.04 1.46 1.32 1we9A2 LYS 51 HG3 -0.06 -0.10 0.03 -0.04 1.46 1.29 1we9A2 LYS 51 HD2 -0.11 0.04 0.05 -0.04 1.69 1.63 1we9A2 LYS 51 HD3 -0.05 0.07 -0.06 -0.04 1.68 1.59 1we9A2 LYS 51 HE2 -0.05 -0.09 -0.01 -0.04 2.99 2.81 1we9A2 LYS 51 HE3 -0.07 0.01 0.02 -0.04 2.99 2.90 1we9A2 CYS 52 H 0.19 0.15 0.12 -0.55 8.50 8.41 1we9A2 CYS 52 HA 0.40 0.16 0.26 -0.75 4.58 4.64 1we9A2 CYS 52 HB2 0.14 0.05 0.06 -0.04 2.97 3.18 1we9A2 CYS 52 HB3 0.41 0.05 0.08 -0.04 2.97 3.47 1we9A2 PRO 53 HA 0.01 0.20 0.43 -0.51 4.44 4.57 1we9A2 PRO 53 HB2 -0.07 0.08 0.01 -0.04 2.28 2.25 1we9A2 PRO 53 HB3 0.00 0.14 0.11 -0.04 2.02 2.23 1we9A2 PRO 53 HG2 -0.30 -0.04 -0.04 -0.04 2.03 1.61 1we9A2 PRO 53 HG3 -0.12 0.13 -0.03 -0.04 2.03 1.98 1we9A2 PRO 53 HD2 -0.24 -0.04 0.16 -0.04 3.68 3.53 1we9A2 PRO 53 HD3 0.09 0.24 0.15 -0.04 3.65 4.09 1we9A2 SER 54 H -0.14 -0.04 -0.51 -0.55 8.46 7.21 1we9A2 SER 54 HA -0.06 0.23 0.53 -0.75 4.49 4.44 1we9A2 SER 54 HB2 -0.28 -0.07 -0.02 -0.04 3.95 3.54 1we9A2 SER 54 HB3 0.06 -0.06 -0.08 -0.04 3.93 3.82 1we9A2 CYS 55 H 0.02 0.11 -0.30 -0.55 8.50 7.78 1we9A2 CYS 55 HA 0.02 0.20 0.68 -0.75 4.58 4.73 1we9A2 CYS 55 HB2 0.02 0.00 0.07 -0.04 2.97 3.02 1we9A2 CYS 55 HB3 0.01 0.11 -0.05 -0.04 2.97 3.00 1we9A2 SER 56 H -0.02 0.37 0.01 -0.55 8.46 8.28 1we9A2 SER 56 HA -0.03 0.07 0.30 -0.75 4.49 4.07 1we9A2 SER 56 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.94 1we9A2 SER 56 HB3 -0.07 0.10 0.11 -0.04 3.93 4.04 1we9A2 ASN 57 H -0.01 -0.10 -1.01 -0.55 8.53 6.86 1we9A2 ASN 57 HA -0.01 0.01 0.34 -0.75 4.76 4.34 1we9A2 ASN 57 HB2 -0.02 0.23 0.03 -0.04 2.88 3.08 1we9A2 ASN 57 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.68 1we9A2 ASN 57 HD21 -0.02 0.07 0.03 -0.04 7.03 7.07 1we9A2 ASN 57 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 1we9A2 LYS 58 H -0.00 0.12 -0.15 -0.55 8.42 7.84 1we9A2 LYS 58 HA 0.00 -0.03 0.36 -0.75 4.32 3.89 1we9A2 LYS 58 HB2 0.00 -0.12 0.06 -0.04 1.87 1.77 1we9A2 LYS 58 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 1we9A2 LYS 58 HG2 0.01 0.08 0.08 -0.04 1.46 1.59 1we9A2 LYS 58 HG3 0.00 0.08 -0.42 -0.04 1.46 1.09 1we9A2 LYS 58 HD2 0.01 -0.02 -0.17 -0.04 1.69 1.47 1we9A2 LYS 58 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1we9A2 LYS 58 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 1we9A2 LYS 58 HE3 0.01 0.05 -0.14 -0.04 2.99 2.86 1we9A2 SER 59 H 0.00 -0.03 0.09 -0.55 8.46 7.98 1we9A2 SER 59 HA -0.00 0.28 0.87 -0.75 4.49 4.88 1we9A2 SER 59 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1we9A2 SER 59 HB3 -0.00 -0.10 0.04 -0.04 3.93 3.83 1we9A2 GLY 60 H 0.00 0.03 -0.05 -0.55 8.43 7.86 1we9A2 GLY 60 HA2 0.00 0.06 0.33 -0.51 4.01 3.88 1we9A2 GLY 60 HA3 -0.00 0.14 0.43 -0.51 4.01 4.07 1we9A2 PRO 61 HA 0.00 0.04 0.44 -0.51 4.44 4.42 1we9A2 PRO 61 HB2 0.00 0.10 0.13 -0.04 2.28 2.47 1we9A2 PRO 61 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1we9A2 PRO 61 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1we9A2 PRO 61 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1we9A2 PRO 61 HD2 -0.00 0.10 0.04 -0.04 3.68 3.78 1we9A2 PRO 61 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 1we9A2 SER 62 H 0.00 0.29 0.35 -0.55 8.46 8.56 1we9A2 SER 62 HA 0.00 0.16 0.67 -0.75 4.49 4.57 1we9A2 SER 62 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 1we9A2 SER 62 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.87 1we9A2 SER 63 H 0.00 0.04 0.13 -0.55 8.46 8.08 1we9A2 SER 63 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 1we9A2 SER 63 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1we9A2 SER 63 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1we9A2 GLY 64 H 0.00 0.08 0.13 -0.55 8.43 8.10 1we9A2 GLY 64 HA2 0.00 0.01 0.21 -0.51 4.01 3.72 1we9A2 GLY 64 HA3 0.00 0.08 0.25 -0.51 4.01 3.83