============================================================================= 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 0.937 16.060 -0.204 -99.200 -91.000 PHE 21 1.000 3.510 1.970 -2.992 -99.200 -91.000 TRP 22 1.040 1.722 8.683 -0.003 -99.200 -91.000 TRP6 22 1.020 0.427 9.777 1.639 -99.200 -91.000 TRP 31 1.040 -5.125 9.286 -1.125 -99.200 -91.000 TRP6 31 1.020 -3.381 10.313 -2.337 -99.200 -91.000 PHE 32 1.000 -5.215 3.507 4.530 -99.200 -91.000 HIS 33 0.900 2.330 7.139 4.486 -99.200 -91.000 HIS 46 0.900 4.501 -8.665 -9.589 -99.200 -91.000 TYR 50 0.840 -3.098 -5.010 1.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A9 GLY 1 HA2 0.01 -0.06 0.19 -0.51 4.01 3.64 1we9A9 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.61 1we9A9 SER 2 H -0.00 0.06 0.06 -0.55 8.46 8.03 1we9A9 SER 2 HA 0.01 0.01 0.40 -0.75 4.49 4.16 1we9A9 SER 2 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 1we9A9 SER 2 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 1we9A9 SER 3 H -0.05 0.11 0.10 -0.55 8.46 8.07 1we9A9 SER 3 HA -0.11 0.21 0.94 -0.75 4.49 4.78 1we9A9 SER 3 HB2 -0.23 -0.07 0.16 -0.04 3.95 3.77 1we9A9 SER 3 HB3 -0.30 -0.00 0.02 -0.04 3.93 3.61 1we9A9 GLY 4 H -0.15 0.22 0.08 -0.55 8.43 8.04 1we9A9 GLY 4 HA2 -0.17 0.04 0.30 -0.51 4.01 3.67 1we9A9 GLY 4 HA3 -0.26 0.07 0.72 -0.51 4.01 4.03 1we9A9 SER 5 H -0.17 0.05 0.13 -0.55 8.46 7.92 1we9A9 SER 5 HA -0.08 0.24 0.91 -0.75 4.49 4.81 1we9A9 SER 5 HB2 -0.09 0.01 -0.04 -0.04 3.95 3.79 1we9A9 SER 5 HB3 -0.11 -0.03 0.12 -0.04 3.93 3.87 1we9A9 SER 6 H -0.14 0.06 0.08 -0.55 8.46 7.92 1we9A9 SER 6 HA -0.06 0.07 0.48 -0.75 4.49 4.22 1we9A9 SER 6 HB2 -0.05 0.15 -0.25 -0.04 3.95 3.75 1we9A9 SER 6 HB3 -0.07 -0.02 0.05 -0.04 3.93 3.85 1we9A9 GLY 7 H -0.03 0.21 -0.02 -0.55 8.43 8.04 1we9A9 GLY 7 HA2 -0.07 0.09 0.62 -0.51 4.01 4.13 1we9A9 GLY 7 HA3 -0.11 0.05 0.34 -0.51 4.01 3.78 1we9A9 GLN 8 H 0.07 0.22 0.06 -0.55 8.47 8.28 1we9A9 GLN 8 HA 0.20 0.22 0.82 -0.75 4.36 4.84 1we9A9 GLN 8 HB2 0.08 -0.01 -0.18 -0.04 2.15 2.00 1we9A9 GLN 8 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 1we9A9 GLN 8 HG2 0.09 -0.00 -0.11 -0.04 2.40 2.33 1we9A9 GLN 8 HG3 0.10 0.18 0.06 -0.04 2.39 2.69 1we9A9 GLN 8 HE21 0.06 -0.02 -0.15 -0.04 6.97 6.81 1we9A9 GLN 8 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 1we9A9 CYS 9 H 0.16 0.19 0.13 -0.55 8.50 8.43 1we9A9 CYS 9 HA 0.16 0.27 0.59 -0.75 4.58 4.85 1we9A9 CYS 9 HB2 -0.64 0.21 0.18 -0.04 2.97 2.69 1we9A9 CYS 9 HB3 -0.15 -0.24 0.32 -0.04 2.97 2.86 1we9A9 GLY 10 H 0.39 0.15 0.22 -0.55 8.43 8.64 1we9A9 GLY 10 HA2 0.10 0.18 0.30 -0.51 4.01 4.09 1we9A9 GLY 10 HA3 0.19 0.00 0.30 -0.51 4.01 3.99 1we9A9 ALA 11 H -0.00 -0.08 -0.17 -0.55 8.40 7.60 1we9A9 ALA 11 HA -0.11 0.14 0.35 -0.75 4.34 3.96 1we9A9 ALA 11 HB3 -0.14 -0.01 0.04 -0.04 1.41 1.27 1we9A9 CYS 12 H -0.02 -0.22 -0.18 -0.55 8.50 7.53 1we9A9 CYS 12 HA 0.00 0.30 0.88 -0.75 4.58 5.01 1we9A9 CYS 12 HB2 0.02 0.07 -0.01 -0.04 2.97 3.00 1we9A9 CYS 12 HB3 0.01 0.02 -0.10 -0.04 2.97 2.85 1we9A9 GLY 13 H 0.02 -0.30 0.17 -0.55 8.43 7.77 1we9A9 GLY 13 HA2 0.09 -0.26 0.41 -0.51 4.01 3.74 1we9A9 GLY 13 HA3 0.07 0.20 0.60 -0.51 4.01 4.37 1we9A9 GLU 14 H 0.15 -0.15 0.09 -0.55 8.60 8.14 1we9A9 GLU 14 HA 0.07 0.14 0.40 -0.75 4.29 4.15 1we9A9 GLU 14 HB2 0.09 -0.09 0.11 -0.04 2.09 2.16 1we9A9 GLU 14 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1we9A9 GLU 14 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 1we9A9 GLU 14 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1we9A9 SER 15 H 0.09 0.05 0.13 -0.55 8.46 8.17 1we9A9 SER 15 HA 0.16 0.13 0.38 -0.75 4.49 4.40 1we9A9 SER 15 HB2 0.11 0.05 0.09 -0.04 3.95 4.17 1we9A9 SER 15 HB3 0.08 0.00 0.12 -0.04 3.93 4.10 1we9A9 TYR 16 H 0.27 0.13 0.13 -0.55 8.29 8.27 1we9A9 TYR 16 HA 0.33 0.09 0.43 -0.75 4.56 4.66 1we9A9 TYR 16 HB2 0.05 0.06 0.17 -0.04 3.06 3.30 1we9A9 TYR 16 HB3 0.05 -0.02 0.22 -0.04 2.98 3.19 1we9A9 TYR 16 HD2 -0.07 -0.00 -0.01 -0.04 7.15 7.03 1we9A9 TYR 16 HE2 -0.24 -0.01 -0.07 -0.04 6.85 6.49 1we9A9 ALA 17 H 0.49 0.32 0.25 -0.55 8.40 8.92 1we9A9 ALA 17 HA 0.03 0.10 0.81 -0.75 4.34 4.53 1we9A9 ALA 17 HB3 0.12 0.00 -0.00 -0.04 1.41 1.49 1we9A9 ALA 18 H -0.05 0.12 0.14 -0.55 8.40 8.07 1we9A9 ALA 18 HA -0.19 0.18 0.58 -0.75 4.34 4.15 1we9A9 ALA 18 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1we9A9 ASP 19 H 0.04 -0.01 0.07 -0.55 8.40 7.95 1we9A9 ASP 19 HA 0.06 0.08 0.36 -0.75 4.63 4.37 1we9A9 ASP 19 HB2 0.05 -0.10 0.08 -0.04 2.71 2.70 1we9A9 ASP 19 HB3 0.04 0.04 0.03 -0.04 2.70 2.77 1we9A9 GLU 20 H 0.10 -0.08 -0.24 -0.55 8.60 7.84 1we9A9 GLU 20 HA 0.07 -0.05 0.29 -0.75 4.29 3.85 1we9A9 GLU 20 HB2 0.14 0.07 -0.12 -0.04 2.09 2.14 1we9A9 GLU 20 HB3 -0.21 -0.02 -0.11 -0.04 1.99 1.60 1we9A9 GLU 20 HG2 -0.29 -0.02 0.00 -0.04 2.34 1.99 1we9A9 GLU 20 HG3 -0.07 0.00 0.04 -0.04 2.34 2.27 1we9A9 PHE 21 H 0.16 -0.01 0.17 -0.55 8.34 8.11 1we9A9 PHE 21 HA 0.19 0.30 0.88 -0.75 4.62 5.24 1we9A9 PHE 21 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 1we9A9 PHE 21 HB3 0.01 -0.14 0.23 -0.04 3.06 3.12 1we9A9 PHE 21 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.23 1we9A9 PHE 21 HE2 -0.03 0.02 -0.25 -0.04 7.38 7.09 1we9A9 PHE 21 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.08 1we9A9 TRP 22 H 0.39 0.30 0.19 -0.55 7.97 8.30 1we9A9 TRP 22 HA -0.29 -0.01 0.98 -0.75 4.62 4.54 1we9A9 TRP 22 HB2 -0.33 0.01 0.06 -0.04 3.23 2.93 1we9A9 TRP 22 HB3 -0.28 0.08 0.10 -0.04 3.23 3.10 1we9A9 TRP 22 HD1 0.02 0.15 -0.27 -0.04 7.22 7.07 1we9A9 TRP 22 HE1 0.01 0.27 -0.06 -0.04 10.20 10.38 1we9A9 TRP 22 HE3 0.27 -0.06 -0.26 -0.04 7.59 7.50 1we9A9 TRP 22 HZ2 0.13 -0.21 0.08 -0.04 7.44 7.40 1we9A9 TRP 22 HZ3 0.22 -0.00 -0.15 -0.04 7.13 7.16 1we9A9 TRP 22 HH2 0.25 0.06 -0.11 -0.04 7.19 7.36 1we9A9 ILE 23 H -0.20 0.48 0.07 -0.55 8.25 8.05 1we9A9 ILE 23 HA -0.21 0.24 0.78 -0.75 4.18 4.24 1we9A9 ILE 23 HB -0.07 0.06 -0.09 -0.04 1.89 1.75 1we9A9 ILE 23 HG12 0.07 -0.01 -0.23 -0.04 1.49 1.29 1we9A9 ILE 23 HG13 0.03 -0.15 -0.13 -0.04 1.21 0.92 1we9A9 ILE 23 HG23 -0.37 -0.00 -0.45 -0.04 0.93 0.07 1we9A9 ILE 23 HD13 0.17 0.00 -0.47 -0.04 0.88 0.54 1we9A9 CYS 24 H -0.05 0.22 0.09 -0.55 8.50 8.22 1we9A9 CYS 24 HA -0.22 0.26 1.00 -0.75 4.58 4.86 1we9A9 CYS 24 HB2 -0.19 -0.01 -0.04 -0.04 2.97 2.69 1we9A9 CYS 24 HB3 -0.06 0.03 0.09 -0.04 2.97 3.00 1we9A9 CYS 25 H -0.06 0.25 0.12 -0.55 8.50 8.27 1we9A9 CYS 25 HA 0.11 0.28 0.74 -0.75 4.58 4.95 1we9A9 CYS 25 HB2 0.22 0.02 0.09 -0.04 2.97 3.26 1we9A9 CYS 25 HB3 0.08 -0.20 0.15 -0.04 2.97 2.96 1we9A9 ASP 26 H 0.06 0.08 0.21 -0.55 8.40 8.21 1we9A9 ASP 26 HA 0.03 0.29 0.80 -0.75 4.63 5.00 1we9A9 ASP 26 HB2 0.02 0.06 -0.03 -0.04 2.71 2.72 1we9A9 ASP 26 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 1we9A9 LEU 27 H 0.04 -0.06 0.12 -0.55 8.37 7.93 1we9A9 LEU 27 HA 0.03 0.19 0.41 -0.75 4.35 4.23 1we9A9 LEU 27 HB2 0.05 -0.23 0.21 -0.04 1.64 1.62 1we9A9 LEU 27 HB3 0.03 0.12 0.01 -0.04 1.64 1.76 1we9A9 LEU 27 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 1we9A9 LEU 27 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1we9A9 LEU 27 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 1we9A9 CYS 28 H 0.07 -0.07 0.02 -0.55 8.50 7.98 1we9A9 CYS 28 HA 0.05 0.24 0.49 -0.75 4.58 4.61 1we9A9 CYS 28 HB2 0.09 0.10 -0.02 -0.04 2.97 3.11 1we9A9 CYS 28 HB3 0.10 0.02 0.01 -0.04 2.97 3.05 1we9A9 GLU 29 H 0.06 -0.23 -0.39 -0.55 8.60 7.50 1we9A9 GLU 29 HA 0.01 0.12 0.21 -0.75 4.29 3.88 1we9A9 GLU 29 HB2 0.05 0.23 -0.36 -0.04 2.09 1.96 1we9A9 GLU 29 HB3 0.05 -0.04 0.22 -0.04 1.99 2.18 1we9A9 GLU 29 HG2 0.03 -0.14 -0.33 -0.04 2.34 1.86 1we9A9 GLU 29 HG3 0.03 0.01 -0.10 -0.04 2.34 2.24 1we9A9 MET 30 H -0.05 -0.19 -0.10 -0.55 8.47 7.58 1we9A9 MET 30 HA 0.02 0.29 0.56 -0.75 4.52 4.63 1we9A9 MET 30 HB2 -0.37 -0.14 -0.00 -0.04 2.15 1.59 1we9A9 MET 30 HB3 -0.87 -0.08 0.04 -0.04 2.03 1.08 1we9A9 MET 30 HG2 0.02 0.11 -0.00 -0.04 2.63 2.72 1we9A9 MET 30 HG3 0.07 0.03 -0.17 -0.04 2.56 2.45 1we9A9 MET 30 HE3 0.11 0.04 0.00 -0.04 2.10 2.21 1we9A9 TRP 31 H -0.12 0.15 0.08 -0.55 7.97 7.53 1we9A9 TRP 31 HA -0.12 0.36 1.02 -0.75 4.62 5.13 1we9A9 TRP 31 HB2 0.03 -0.05 0.13 -0.04 3.23 3.30 1we9A9 TRP 31 HB3 0.41 0.00 0.02 -0.04 3.23 3.62 1we9A9 TRP 31 HD1 -0.10 -0.03 -0.34 -0.04 7.22 6.71 1we9A9 TRP 31 HE1 -0.06 0.04 -0.04 -0.04 10.20 10.10 1we9A9 TRP 31 HE3 -0.90 -0.05 -0.06 -0.04 7.59 6.54 1we9A9 TRP 31 HZ2 -0.08 0.01 -0.02 -0.04 7.44 7.30 1we9A9 TRP 31 HZ3 -0.80 0.02 -0.03 -0.04 7.13 6.28 1we9A9 TRP 31 HH2 -0.18 0.00 -0.02 -0.04 7.19 6.95 1we9A9 PHE 32 H -0.20 0.47 0.13 -0.55 8.34 8.17 1we9A9 PHE 32 HA -0.32 0.11 0.96 -0.75 4.62 4.61 1we9A9 PHE 32 HB2 -0.13 0.07 -0.04 -0.04 3.15 3.01 1we9A9 PHE 32 HB3 -0.17 -0.08 0.14 -0.04 3.06 2.91 1we9A9 PHE 32 HD2 -0.03 -0.01 -0.06 -0.04 7.28 7.13 1we9A9 PHE 32 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 1we9A9 PHE 32 HZ 0.05 0.08 -0.04 -0.04 7.32 7.36 1we9A9 HIS 33 H -0.23 0.08 0.19 -0.55 8.41 7.91 1we9A9 HIS 33 HA -0.57 0.34 1.02 -0.75 4.63 4.66 1we9A9 HIS 33 HB2 -0.29 -0.12 0.12 -0.04 3.26 2.94 1we9A9 HIS 33 HB3 -0.39 0.06 0.08 -0.04 3.20 2.90 1we9A9 HIS 33 HD2 -2.58 0.15 -0.24 -0.04 6.97 4.26 1we9A9 HIS 33 HE1 -0.31 -0.11 0.07 -0.04 7.75 7.36 1we9A9 GLY 34 H -0.44 0.88 0.31 -0.55 8.43 8.63 1we9A9 GLY 34 HA2 -0.22 0.02 0.19 -0.51 4.01 3.50 1we9A9 GLY 34 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 1we9A9 LYS 35 H -0.02 0.08 -0.01 -0.55 8.42 7.92 1we9A9 LYS 35 HA -0.02 0.11 0.39 -0.75 4.32 4.06 1we9A9 LYS 35 HB2 -0.03 0.07 0.02 -0.04 1.87 1.90 1we9A9 LYS 35 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 1we9A9 LYS 35 HG2 -0.07 -0.12 0.04 -0.04 1.46 1.26 1we9A9 LYS 35 HG3 -0.05 0.05 -0.08 -0.04 1.46 1.34 1we9A9 LYS 35 HD2 -0.04 0.07 -0.01 -0.04 1.69 1.66 1we9A9 LYS 35 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 1we9A9 LYS 35 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1we9A9 LYS 35 HE3 -0.09 0.05 -0.00 -0.04 2.99 2.91 1we9A9 CYS 36 H -0.05 -0.03 -0.37 -0.55 8.50 7.50 1we9A9 CYS 36 HA -0.06 0.10 0.38 -0.75 4.58 4.25 1we9A9 CYS 36 HB2 -0.07 -0.01 0.25 -0.04 2.97 3.09 1we9A9 CYS 36 HB3 -0.12 -0.03 0.04 -0.04 2.97 2.82 1we9A9 VAL 37 H -0.11 0.67 -0.09 -0.55 8.24 8.16 1we9A9 VAL 37 HA -0.10 0.05 0.52 -0.75 4.13 3.84 1we9A9 VAL 37 HB -0.07 -0.17 -0.01 -0.04 2.12 1.84 1we9A9 VAL 37 HG13 -0.24 0.04 -0.20 -0.04 0.97 0.53 1we9A9 VAL 37 HG23 -0.18 -0.03 -0.01 -0.04 0.95 0.70 1we9A9 LYS 38 H -0.07 0.34 -0.97 -0.55 8.42 7.16 1we9A9 LYS 38 HA -0.04 0.05 0.32 -0.75 4.32 3.90 1we9A9 LYS 38 HB2 0.00 0.19 0.06 -0.04 1.87 2.08 1we9A9 LYS 38 HB3 -0.00 -0.08 0.19 -0.04 1.79 1.86 1we9A9 LYS 38 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 1we9A9 LYS 38 HG3 -0.02 0.02 -0.21 -0.04 1.46 1.21 1we9A9 LYS 38 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1we9A9 LYS 38 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1we9A9 LYS 38 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1we9A9 LYS 38 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1we9A9 ILE 39 H -0.06 0.58 -0.09 -0.55 8.25 8.13 1we9A9 ILE 39 HA -0.03 0.13 0.72 -0.75 4.18 4.25 1we9A9 ILE 39 HB -0.08 -0.03 -0.15 -0.04 1.89 1.59 1we9A9 ILE 39 HG12 -0.21 -0.02 -0.05 -0.04 1.49 1.17 1we9A9 ILE 39 HG13 -0.43 0.27 -0.75 -0.04 1.21 0.26 1we9A9 ILE 39 HG23 0.12 -0.07 -0.12 -0.04 0.93 0.82 1we9A9 ILE 39 HD13 -0.95 -0.04 -0.15 -0.04 0.88 -0.30 1we9A9 THR 40 H 0.03 0.14 0.12 -0.55 8.28 8.02 1we9A9 THR 40 HA 0.07 0.25 0.83 -0.75 4.39 4.79 1we9A9 THR 40 HB -0.01 -0.09 0.11 -0.04 4.32 4.29 1we9A9 THR 40 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1we9A9 PRO 41 HA -1.10 0.15 0.40 -0.51 4.44 3.37 1we9A9 PRO 41 HB2 -0.21 0.11 0.05 -0.04 2.28 2.19 1we9A9 PRO 41 HB3 -0.17 0.03 0.14 -0.04 2.02 1.98 1we9A9 PRO 41 HG2 -0.06 0.06 0.04 -0.04 2.03 2.03 1we9A9 PRO 41 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1we9A9 PRO 41 HD2 -0.00 0.09 0.25 -0.04 3.68 3.97 1we9A9 PRO 41 HD3 0.09 0.16 0.23 -0.04 3.65 4.09 1we9A9 ALA 42 H -0.09 -0.05 -0.45 -0.55 8.40 7.27 1we9A9 ALA 42 HA -0.09 0.26 0.75 -0.75 4.34 4.51 1we9A9 ALA 42 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 1we9A9 ARG 43 H -0.02 -0.02 -0.03 -0.55 8.46 7.84 1we9A9 ARG 43 HA 0.18 0.14 0.47 -0.75 4.34 4.38 1we9A9 ARG 43 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 1we9A9 ARG 43 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 1we9A9 ARG 43 HG2 0.06 0.00 -0.21 -0.04 1.67 1.48 1we9A9 ARG 43 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1we9A9 ARG 43 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1we9A9 ARG 43 HD3 0.02 0.04 -0.02 -0.04 3.22 3.23 1we9A9 ALA 44 H -0.06 0.33 -0.19 -0.55 8.40 7.93 1we9A9 ALA 44 HA 0.06 -0.02 0.28 -0.75 4.34 3.90 1we9A9 ALA 44 HB3 -0.14 0.05 -0.03 -0.04 1.41 1.24 1we9A9 GLU 45 H -0.07 0.13 -0.74 -0.55 8.60 7.37 1we9A9 GLU 45 HA -0.09 0.04 0.30 -0.75 4.29 3.78 1we9A9 GLU 45 HB2 -0.25 0.01 0.06 -0.04 2.09 1.88 1we9A9 GLU 45 HB3 -0.21 -0.03 0.02 -0.04 1.99 1.73 1we9A9 GLU 45 HG2 -0.12 -0.03 0.03 -0.04 2.34 2.17 1we9A9 GLU 45 HG3 -0.10 0.22 0.09 -0.04 2.34 2.51 1we9A9 HIS 46 H 0.08 0.42 -0.14 -0.55 8.41 8.23 1we9A9 HIS 46 HA 0.00 0.05 0.50 -0.75 4.63 4.42 1we9A9 HIS 46 HB2 0.01 0.01 0.09 -0.04 3.26 3.32 1we9A9 HIS 46 HB3 0.01 -0.06 0.04 -0.04 3.20 3.15 1we9A9 HIS 46 HD2 -0.02 0.02 0.16 -0.04 6.97 7.09 1we9A9 HIS 46 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1we9A9 ILE 47 H 0.12 0.22 -0.18 -0.55 8.25 7.86 1we9A9 ILE 47 HA 0.10 -0.08 0.42 -0.75 4.18 3.87 1we9A9 ILE 47 HB 0.10 0.07 0.09 -0.04 1.89 2.10 1we9A9 ILE 47 HG12 0.13 -0.00 -0.06 -0.04 1.49 1.51 1we9A9 ILE 47 HG13 0.10 0.04 -0.12 -0.04 1.21 1.19 1we9A9 ILE 47 HG23 0.17 -0.03 -0.23 -0.04 0.93 0.80 1we9A9 ILE 47 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.76 1we9A9 LYS 48 H 0.08 -0.00 0.17 -0.55 8.42 8.11 1we9A9 LYS 48 HA 0.04 0.27 0.86 -0.75 4.32 4.74 1we9A9 LYS 48 HB2 0.04 0.12 0.06 -0.04 1.87 2.04 1we9A9 LYS 48 HB3 0.04 -0.11 0.15 -0.04 1.79 1.83 1we9A9 LYS 48 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.28 1we9A9 LYS 48 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1we9A9 LYS 48 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1we9A9 LYS 48 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1we9A9 LYS 48 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1we9A9 LYS 48 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1we9A9 GLN 49 H 0.06 0.06 0.05 -0.55 8.47 8.10 1we9A9 GLN 49 HA 0.07 0.26 0.88 -0.75 4.36 4.82 1we9A9 GLN 49 HB2 0.03 -0.02 0.17 -0.04 2.15 2.28 1we9A9 GLN 49 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1we9A9 GLN 49 HG2 0.03 0.17 -0.12 -0.04 2.40 2.45 1we9A9 GLN 49 HG3 0.03 -0.05 -0.27 -0.04 2.39 2.06 1we9A9 GLN 49 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1we9A9 GLN 49 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1we9A9 TYR 50 H 0.19 0.26 -0.04 -0.55 8.29 8.15 1we9A9 TYR 50 HA 0.03 0.14 0.60 -0.75 4.56 4.58 1we9A9 TYR 50 HB2 0.05 0.02 -0.04 -0.04 3.06 3.06 1we9A9 TYR 50 HB3 0.05 -0.00 -0.04 -0.04 2.98 2.95 1we9A9 TYR 50 HD2 0.04 -0.11 -0.33 -0.04 7.15 6.72 1we9A9 TYR 50 HE2 0.01 -0.07 -0.16 -0.04 6.85 6.59 1we9A9 LYS 51 H -0.93 0.23 0.11 -0.55 8.42 7.27 1we9A9 LYS 51 HA -0.08 -0.01 0.83 -0.75 4.32 4.31 1we9A9 LYS 51 HB2 -0.21 0.06 0.12 -0.04 1.87 1.80 1we9A9 LYS 51 HB3 -0.34 0.06 0.25 -0.04 1.79 1.72 1we9A9 LYS 51 HG2 -0.09 -0.06 0.02 -0.04 1.46 1.29 1we9A9 LYS 51 HG3 -0.06 -0.09 0.06 -0.04 1.46 1.32 1we9A9 LYS 51 HD2 -0.07 0.02 0.01 -0.04 1.69 1.60 1we9A9 LYS 51 HD3 -0.09 0.06 0.03 -0.04 1.68 1.64 1we9A9 LYS 51 HE2 -0.03 -0.04 -0.22 -0.04 2.99 2.66 1we9A9 LYS 51 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.82 1we9A9 CYS 52 H 0.16 0.12 0.10 -0.55 8.50 8.34 1we9A9 CYS 52 HA 0.38 0.18 0.27 -0.75 4.58 4.65 1we9A9 CYS 52 HB2 0.27 0.06 0.09 -0.04 2.97 3.36 1we9A9 CYS 52 HB3 0.37 0.00 0.12 -0.04 2.97 3.42 1we9A9 PRO 53 HA -0.02 0.19 0.46 -0.51 4.44 4.56 1we9A9 PRO 53 HB2 -0.11 0.08 -0.01 -0.04 2.28 2.20 1we9A9 PRO 53 HB3 -0.04 0.14 0.11 -0.04 2.02 2.19 1we9A9 PRO 53 HG2 -0.42 -0.04 0.01 -0.04 2.03 1.54 1we9A9 PRO 53 HG3 -0.21 0.16 0.02 -0.04 2.03 1.97 1we9A9 PRO 53 HD2 -0.32 -0.04 0.19 -0.04 3.68 3.47 1we9A9 PRO 53 HD3 0.04 0.26 0.18 -0.04 3.65 4.08 1we9A9 SER 54 H -0.15 -0.00 -0.31 -0.55 8.46 7.45 1we9A9 SER 54 HA -0.05 0.20 0.43 -0.75 4.49 4.31 1we9A9 SER 54 HB2 -0.13 -0.05 0.02 -0.04 3.95 3.75 1we9A9 SER 54 HB3 0.13 -0.09 -0.05 -0.04 3.93 3.88 1we9A9 CYS 55 H 0.03 0.05 -0.41 -0.55 8.50 7.62 1we9A9 CYS 55 HA 0.02 0.21 0.70 -0.75 4.58 4.76 1we9A9 CYS 55 HB2 0.03 -0.02 0.08 -0.04 2.97 3.01 1we9A9 CYS 55 HB3 0.02 0.10 -0.04 -0.04 2.97 3.01 1we9A9 SER 56 H -0.02 0.38 0.00 -0.55 8.46 8.28 1we9A9 SER 56 HA -0.04 -0.00 0.29 -0.75 4.49 3.98 1we9A9 SER 56 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.95 1we9A9 SER 56 HB3 -0.04 0.03 -0.03 -0.04 3.93 3.84 1we9A9 ASN 57 H -0.02 0.08 -0.60 -0.55 8.53 7.45 1we9A9 ASN 57 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 1we9A9 ASN 57 HB2 -0.02 0.07 0.07 -0.04 2.88 2.95 1we9A9 ASN 57 HB3 -0.01 0.01 -0.05 -0.04 2.79 2.69 1we9A9 ASN 57 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1we9A9 ASN 57 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.63 1we9A9 LYS 58 H -0.00 0.25 -0.24 -0.55 8.42 7.87 1we9A9 LYS 58 HA -0.00 -0.09 0.31 -0.75 4.32 3.79 1we9A9 LYS 58 HB2 0.00 0.03 -0.03 -0.04 1.87 1.83 1we9A9 LYS 58 HB3 0.00 -0.08 -0.00 -0.04 1.79 1.67 1we9A9 LYS 58 HG2 0.01 -0.04 0.10 -0.04 1.46 1.48 1we9A9 LYS 58 HG3 0.01 0.13 0.25 -0.04 1.46 1.81 1we9A9 LYS 58 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 1we9A9 LYS 58 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1we9A9 LYS 58 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1we9A9 LYS 58 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1we9A9 SER 59 H -0.00 0.08 0.15 -0.55 8.46 8.14 1we9A9 SER 59 HA -0.01 0.21 0.97 -0.75 4.49 4.91 1we9A9 SER 59 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 1we9A9 SER 59 HB3 -0.00 -0.07 0.19 -0.04 3.93 4.01 1we9A9 GLY 60 H -0.00 0.15 0.02 -0.55 8.43 8.05 1we9A9 GLY 60 HA2 -0.00 0.13 0.62 -0.51 4.01 4.24 1we9A9 GLY 60 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1we9A9 PRO 61 HA -0.00 0.09 0.42 -0.51 4.44 4.44 1we9A9 PRO 61 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1we9A9 PRO 61 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1we9A9 PRO 61 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 1we9A9 PRO 61 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1we9A9 PRO 61 HD2 -0.00 0.11 0.11 -0.04 3.68 3.86 1we9A9 PRO 61 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 1we9A9 SER 62 H -0.01 -0.09 -0.65 -0.55 8.46 7.17 1we9A9 SER 62 HA -0.01 0.16 0.88 -0.75 4.49 4.76 1we9A9 SER 62 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.84 1we9A9 SER 62 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1we9A9 SER 63 H -0.01 0.14 0.16 -0.55 8.46 8.20 1we9A9 SER 63 HA -0.01 0.23 0.88 -0.75 4.49 4.85 1we9A9 SER 63 HB2 -0.01 0.05 -0.08 -0.04 3.95 3.87 1we9A9 SER 63 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 1we9A9 GLY 64 H -0.00 0.14 0.06 -0.55 8.43 8.08 1we9A9 GLY 64 HA2 -0.00 0.03 0.19 -0.51 4.01 3.71 1we9A9 GLY 64 HA3 -0.01 0.25 0.69 -0.51 4.01 4.43