============================================================================= 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 0.760 16.292 -0.507 -99.200 -91.000 PHE 21 1.000 3.852 1.589 -2.534 -99.200 -91.000 TRP 22 1.040 1.049 8.510 -0.074 -99.200 -91.000 TRP6 22 1.020 -0.328 8.930 1.795 -99.200 -91.000 TRP 31 1.040 -6.164 9.225 -0.226 -99.200 -91.000 TRP6 31 1.020 -4.972 10.153 -2.038 -99.200 -91.000 PHE 32 1.000 -5.161 3.161 4.570 -99.200 -91.000 HIS 33 0.900 1.772 6.893 5.056 -99.200 -91.000 HIS 46 0.900 5.027 -7.932 -10.088 -99.200 -91.000 TYR 50 0.840 -2.816 -4.665 1.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A19 GLY 1 HA2 -0.02 -0.07 0.19 -0.51 4.01 3.60 1we9A19 GLY 1 HA3 -0.02 -0.03 0.12 -0.51 4.01 3.56 1we9A19 SER 2 H -0.03 0.21 0.02 -0.55 8.46 8.11 1we9A19 SER 2 HA -0.03 0.08 0.69 -0.75 4.49 4.46 1we9A19 SER 2 HB2 -0.02 -0.00 -0.01 -0.04 3.95 3.87 1we9A19 SER 2 HB3 -0.03 -0.09 -0.01 -0.04 3.93 3.76 1we9A19 SER 3 H -0.06 0.15 0.09 -0.55 8.46 8.09 1we9A19 SER 3 HA -0.08 0.07 0.36 -0.75 4.49 4.08 1we9A19 SER 3 HB2 -0.16 0.07 0.01 -0.04 3.95 3.83 1we9A19 SER 3 HB3 -0.11 0.00 0.11 -0.04 3.93 3.89 1we9A19 GLY 4 H -0.06 -0.02 -0.09 -0.55 8.43 7.72 1we9A19 GLY 4 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.72 1we9A19 GLY 4 HA3 -0.03 0.12 0.30 -0.51 4.01 3.89 1we9A19 SER 5 H -0.01 0.11 0.12 -0.55 8.46 8.13 1we9A19 SER 5 HA 0.03 -0.15 0.43 -0.75 4.49 4.04 1we9A19 SER 5 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 1we9A19 SER 5 HB3 0.02 0.08 -0.04 -0.04 3.93 3.95 1we9A19 SER 6 H -0.07 0.05 0.33 -0.55 8.46 8.22 1we9A19 SER 6 HA -0.19 0.12 0.75 -0.75 4.49 4.41 1we9A19 SER 6 HB2 -0.30 0.10 0.03 -0.04 3.95 3.73 1we9A19 SER 6 HB3 -0.45 -0.06 0.15 -0.04 3.93 3.52 1we9A19 GLY 7 H -0.26 0.14 0.10 -0.55 8.43 7.86 1we9A19 GLY 7 HA2 -0.33 -0.04 0.41 -0.51 4.01 3.53 1we9A19 GLY 7 HA3 -0.69 0.05 0.34 -0.51 4.01 3.20 1we9A19 GLN 8 H -0.07 0.11 0.09 -0.55 8.47 8.07 1we9A19 GLN 8 HA 0.14 0.31 0.82 -0.75 4.36 4.88 1we9A19 GLN 8 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1we9A19 GLN 8 HB3 0.05 0.06 -0.14 -0.04 2.02 1.95 1we9A19 GLN 8 HG2 0.07 0.16 -0.22 -0.04 2.40 2.37 1we9A19 GLN 8 HG3 0.01 -0.02 -0.27 -0.04 2.39 2.07 1we9A19 GLN 8 HE21 0.06 0.25 -0.09 -0.04 6.97 7.15 1we9A19 GLN 8 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1we9A19 CYS 9 H 0.17 0.12 0.15 -0.55 8.50 8.39 1we9A19 CYS 9 HA -0.10 0.42 0.68 -0.75 4.58 4.83 1we9A19 CYS 9 HB2 -0.74 0.12 0.07 -0.04 2.97 2.37 1we9A19 CYS 9 HB3 -0.10 -0.23 0.28 -0.04 2.97 2.88 1we9A19 GLY 10 H 0.10 0.21 0.22 -0.55 8.43 8.41 1we9A19 GLY 10 HA2 0.14 0.17 0.28 -0.51 4.01 4.08 1we9A19 GLY 10 HA3 0.38 -0.01 0.28 -0.51 4.01 4.14 1we9A19 ALA 11 H 0.27 -0.07 -0.17 -0.55 8.40 7.89 1we9A19 ALA 11 HA 0.04 0.13 0.32 -0.75 4.34 4.08 1we9A19 ALA 11 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1we9A19 CYS 12 H 0.04 -0.22 -0.16 -0.55 8.50 7.61 1we9A19 CYS 12 HA 0.04 0.29 0.90 -0.75 4.58 5.06 1we9A19 CYS 12 HB2 0.05 0.07 -0.04 -0.04 2.97 3.00 1we9A19 CYS 12 HB3 0.05 0.00 -0.08 -0.04 2.97 2.90 1we9A19 GLY 13 H 0.07 -0.32 0.11 -0.55 8.43 7.74 1we9A19 GLY 13 HA2 0.09 -0.25 0.43 -0.51 4.01 3.78 1we9A19 GLY 13 HA3 0.07 0.21 0.63 -0.51 4.01 4.40 1we9A19 GLU 14 H 0.25 -0.13 0.14 -0.55 8.60 8.31 1we9A19 GLU 14 HA 0.09 0.19 0.58 -0.75 4.29 4.39 1we9A19 GLU 14 HB2 0.16 -0.10 0.08 -0.04 2.09 2.18 1we9A19 GLU 14 HB3 0.05 0.10 0.07 -0.04 1.99 2.16 1we9A19 GLU 14 HG2 0.04 0.09 -0.03 -0.04 2.34 2.39 1we9A19 GLU 14 HG3 0.07 -0.08 -0.07 -0.04 2.34 2.22 1we9A19 SER 15 H 0.08 0.06 0.10 -0.55 8.46 8.15 1we9A19 SER 15 HA 0.11 0.14 0.46 -0.75 4.49 4.44 1we9A19 SER 15 HB2 0.06 -0.02 0.07 -0.04 3.95 4.02 1we9A19 SER 15 HB3 0.09 0.04 -0.00 -0.04 3.93 4.01 1we9A19 TYR 16 H 0.18 0.01 0.12 -0.55 8.29 8.05 1we9A19 TYR 16 HA 0.04 0.19 0.39 -0.75 4.56 4.43 1we9A19 TYR 16 HB2 -0.08 -0.06 0.25 -0.04 3.06 3.13 1we9A19 TYR 16 HB3 -0.01 -0.06 0.16 -0.04 2.98 3.02 1we9A19 TYR 16 HD2 -0.14 0.04 0.00 -0.04 7.15 7.02 1we9A19 TYR 16 HE2 -0.12 0.00 -0.05 -0.04 6.85 6.64 1we9A19 ALA 17 H 0.42 0.16 0.18 -0.55 8.40 8.62 1we9A19 ALA 17 HA -0.05 0.07 0.84 -0.75 4.34 4.44 1we9A19 ALA 17 HB3 0.16 -0.01 -0.01 -0.04 1.41 1.51 1we9A19 ALA 18 H -0.15 0.12 0.15 -0.55 8.40 7.98 1we9A19 ALA 18 HA -0.11 0.24 0.82 -0.75 4.34 4.54 1we9A19 ALA 18 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 1we9A19 ASP 19 H -0.01 0.04 0.08 -0.55 8.40 7.96 1we9A19 ASP 19 HA 0.05 0.18 0.55 -0.75 4.63 4.66 1we9A19 ASP 19 HB2 -0.00 -0.01 0.17 -0.04 2.71 2.82 1we9A19 ASP 19 HB3 0.01 0.03 0.18 -0.04 2.70 2.89 1we9A19 GLU 20 H 0.16 0.54 -0.89 -0.55 8.60 7.87 1we9A19 GLU 20 HA 0.02 0.13 0.78 -0.75 4.29 4.46 1we9A19 GLU 20 HB2 -0.05 0.09 -0.20 -0.04 2.09 1.89 1we9A19 GLU 20 HB3 -0.33 -0.07 -0.07 -0.04 1.99 1.48 1we9A19 GLU 20 HG2 -0.04 -0.15 -0.75 -0.04 2.34 1.35 1we9A19 GLU 20 HG3 -0.21 0.00 -0.17 -0.04 2.34 1.92 1we9A19 PHE 21 H 0.11 0.10 0.11 -0.55 8.34 8.10 1we9A19 PHE 21 HA 0.14 0.21 0.72 -0.75 4.62 4.94 1we9A19 PHE 21 HB2 0.04 0.08 0.10 -0.04 3.15 3.33 1we9A19 PHE 21 HB3 -0.01 -0.08 0.23 -0.04 3.06 3.16 1we9A19 PHE 21 HD2 0.04 0.04 -0.01 -0.04 7.28 7.31 1we9A19 PHE 21 HE2 0.01 0.11 -0.39 -0.04 7.38 7.06 1we9A19 PHE 21 HZ -0.01 0.01 -0.21 -0.04 7.32 7.07 1we9A19 TRP 22 H 0.51 0.30 0.24 -0.55 7.97 8.47 1we9A19 TRP 22 HA -0.12 0.11 0.85 -0.75 4.62 4.72 1we9A19 TRP 22 HB2 0.11 0.01 0.13 -0.04 3.23 3.44 1we9A19 TRP 22 HB3 0.08 0.02 0.12 -0.04 3.23 3.41 1we9A19 TRP 22 HD1 0.12 0.25 0.05 -0.04 7.22 7.60 1we9A19 TRP 22 HE1 0.02 0.31 0.04 -0.04 10.20 10.53 1we9A19 TRP 22 HE3 0.23 -0.13 0.02 -0.04 7.59 7.67 1we9A19 TRP 22 HZ2 0.13 -0.15 0.02 -0.04 7.44 7.40 1we9A19 TRP 22 HZ3 0.08 0.01 -0.55 -0.04 7.13 6.63 1we9A19 TRP 22 HH2 0.23 0.12 -0.16 -0.04 7.19 7.34 1we9A19 ILE 23 H 0.05 0.24 0.09 -0.55 8.25 8.07 1we9A19 ILE 23 HA 0.03 0.22 0.80 -0.75 4.18 4.47 1we9A19 ILE 23 HB 0.01 0.08 -0.05 -0.04 1.89 1.89 1we9A19 ILE 23 HG12 0.08 -0.05 -0.24 -0.04 1.49 1.24 1we9A19 ILE 23 HG13 0.25 -0.10 -0.16 -0.04 1.21 1.16 1we9A19 ILE 23 HG23 -0.40 -0.03 -0.34 -0.04 0.93 0.12 1we9A19 ILE 23 HD13 0.26 0.01 -0.59 -0.04 0.88 0.52 1we9A19 CYS 24 H 0.10 0.19 0.13 -0.55 8.50 8.37 1we9A19 CYS 24 HA -0.05 0.22 0.93 -0.75 4.58 4.92 1we9A19 CYS 24 HB2 0.03 0.04 0.11 -0.04 2.97 3.10 1we9A19 CYS 24 HB3 -0.05 0.09 0.03 -0.04 2.97 3.00 1we9A19 CYS 25 H -0.01 0.25 0.17 -0.55 8.50 8.37 1we9A19 CYS 25 HA 0.06 0.39 0.99 -0.75 4.58 5.27 1we9A19 CYS 25 HB2 0.17 0.06 -0.04 -0.04 2.97 3.12 1we9A19 CYS 25 HB3 0.10 -0.22 0.11 -0.04 2.97 2.92 1we9A19 ASP 26 H 0.01 0.06 0.15 -0.55 8.40 8.07 1we9A19 ASP 26 HA -0.00 0.32 0.89 -0.75 4.63 5.08 1we9A19 ASP 26 HB2 0.00 0.06 -0.04 -0.04 2.71 2.69 1we9A19 ASP 26 HB3 -0.01 -0.12 0.11 -0.04 2.70 2.65 1we9A19 LEU 27 H -0.01 0.01 0.13 -0.55 8.37 7.95 1we9A19 LEU 27 HA 0.00 0.17 0.34 -0.75 4.35 4.11 1we9A19 LEU 27 HB2 -0.01 -0.22 0.18 -0.04 1.64 1.54 1we9A19 LEU 27 HB3 -0.00 0.09 -0.04 -0.04 1.64 1.65 1we9A19 LEU 27 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 1we9A19 LEU 27 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1we9A19 LEU 27 HD23 -0.01 0.04 -0.21 -0.04 0.89 0.68 1we9A19 CYS 28 H 0.03 -0.13 -0.04 -0.55 8.50 7.81 1we9A19 CYS 28 HA 0.04 0.28 0.67 -0.75 4.58 4.82 1we9A19 CYS 28 HB2 0.10 0.10 -0.03 -0.04 2.97 3.09 1we9A19 CYS 28 HB3 0.07 0.01 -0.00 -0.04 2.97 3.01 1we9A19 GLU 29 H 0.06 -0.24 -0.27 -0.55 8.60 7.61 1we9A19 GLU 29 HA 0.00 -0.02 0.18 -0.75 4.29 3.69 1we9A19 GLU 29 HB2 0.01 0.21 0.17 -0.04 2.09 2.43 1we9A19 GLU 29 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.05 1we9A19 GLU 29 HG2 -0.00 -0.10 -0.27 -0.04 2.34 1.93 1we9A19 GLU 29 HG3 0.01 0.14 -0.68 -0.04 2.34 1.77 1we9A19 MET 30 H 0.17 -0.18 -0.12 -0.55 8.47 7.79 1we9A19 MET 30 HA 0.09 0.27 0.61 -0.75 4.52 4.73 1we9A19 MET 30 HB2 0.30 -0.17 -0.01 -0.04 2.15 2.23 1we9A19 MET 30 HB3 -0.46 0.02 0.06 -0.04 2.03 1.61 1we9A19 MET 30 HG2 0.10 0.10 -0.20 -0.04 2.63 2.60 1we9A19 MET 30 HG3 0.14 -0.03 -0.04 -0.04 2.56 2.59 1we9A19 MET 30 HE3 -0.06 0.01 0.08 -0.04 2.10 2.10 1we9A19 TRP 31 H 0.07 0.17 0.12 -0.55 7.97 7.79 1we9A19 TRP 31 HA 0.06 0.28 0.90 -0.75 4.62 5.10 1we9A19 TRP 31 HB2 -0.06 -0.04 -0.02 -0.04 3.23 3.07 1we9A19 TRP 31 HB3 -0.11 0.05 -0.03 -0.04 3.23 3.10 1we9A19 TRP 31 HD1 -0.13 -0.11 0.03 -0.04 7.22 6.98 1we9A19 TRP 31 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.12 1we9A19 TRP 31 HE3 -0.87 -0.01 -0.02 -0.04 7.59 6.65 1we9A19 TRP 31 HZ2 -0.10 0.01 -0.02 -0.04 7.44 7.29 1we9A19 TRP 31 HZ3 -0.35 0.01 -0.01 -0.04 7.13 6.74 1we9A19 TRP 31 HH2 -0.13 -0.00 -0.02 -0.04 7.19 7.00 1we9A19 PHE 32 H 0.47 0.39 0.23 -0.55 8.34 8.88 1we9A19 PHE 32 HA -0.24 0.08 0.76 -0.75 4.62 4.46 1we9A19 PHE 32 HB2 -0.02 0.07 -0.10 -0.04 3.15 3.06 1we9A19 PHE 32 HB3 -0.14 -0.09 0.10 -0.04 3.06 2.89 1we9A19 PHE 32 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 1we9A19 PHE 32 HE2 0.04 -0.05 -0.03 -0.04 7.38 7.30 1we9A19 PHE 32 HZ 0.05 0.04 -0.04 -0.04 7.32 7.33 1we9A19 HIS 33 H -0.30 0.11 0.15 -0.55 8.41 7.83 1we9A19 HIS 33 HA -0.66 0.33 0.98 -0.75 4.63 4.53 1we9A19 HIS 33 HB2 -0.28 -0.13 0.12 -0.04 3.26 2.93 1we9A19 HIS 33 HB3 -0.46 0.08 0.03 -0.04 3.20 2.81 1we9A19 HIS 33 HD2 -2.91 0.19 -0.37 -0.04 6.97 3.84 1we9A19 HIS 33 HE1 -0.13 -0.15 0.06 -0.04 7.75 7.49 1we9A19 GLY 34 H -0.67 0.91 0.31 -0.55 8.43 8.43 1we9A19 GLY 34 HA2 -0.40 0.00 0.25 -0.51 4.01 3.36 1we9A19 GLY 34 HA3 -0.36 0.16 0.36 -0.51 4.01 3.66 1we9A19 LYS 35 H -0.05 0.09 -0.06 -0.55 8.42 7.86 1we9A19 LYS 35 HA -0.01 0.07 0.36 -0.75 4.32 3.99 1we9A19 LYS 35 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.77 1we9A19 LYS 35 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 1we9A19 LYS 35 HG2 0.01 -0.07 0.11 -0.04 1.46 1.47 1we9A19 LYS 35 HG3 -0.01 0.05 0.05 -0.04 1.46 1.50 1we9A19 LYS 35 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1we9A19 LYS 35 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1we9A19 LYS 35 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1we9A19 LYS 35 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1we9A19 CYS 36 H -0.04 0.02 -0.30 -0.55 8.50 7.62 1we9A19 CYS 36 HA -0.02 0.09 0.42 -0.75 4.58 4.32 1we9A19 CYS 36 HB2 -0.06 -0.01 0.27 -0.04 2.97 3.14 1we9A19 CYS 36 HB3 -0.04 -0.05 0.03 -0.04 2.97 2.87 1we9A19 VAL 37 H -0.10 0.60 -0.06 -0.55 8.24 8.13 1we9A19 VAL 37 HA -0.06 0.06 0.51 -0.75 4.13 3.87 1we9A19 VAL 37 HB -0.08 0.01 0.03 -0.04 2.12 2.05 1we9A19 VAL 37 HG13 -0.11 -0.05 -0.12 -0.04 0.97 0.65 1we9A19 VAL 37 HG23 -0.24 0.00 -0.25 -0.04 0.95 0.42 1we9A19 LYS 38 H -0.07 0.24 -0.92 -0.55 8.42 7.13 1we9A19 LYS 38 HA -0.04 0.04 0.30 -0.75 4.32 3.86 1we9A19 LYS 38 HB2 -0.04 0.21 0.14 -0.04 1.87 2.14 1we9A19 LYS 38 HB3 -0.02 -0.09 0.19 -0.04 1.79 1.82 1we9A19 LYS 38 HG2 -0.02 0.12 -0.22 -0.04 1.46 1.30 1we9A19 LYS 38 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1we9A19 LYS 38 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1we9A19 LYS 38 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1we9A19 LYS 38 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1we9A19 LYS 38 HE3 -0.01 0.14 0.06 -0.04 2.99 3.13 1we9A19 ILE 39 H -0.06 0.61 -0.17 -0.55 8.25 8.07 1we9A19 ILE 39 HA -0.04 0.14 0.76 -0.75 4.18 4.29 1we9A19 ILE 39 HB -0.10 -0.09 -0.12 -0.04 1.89 1.54 1we9A19 ILE 39 HG12 -0.31 0.05 -0.08 -0.04 1.49 1.11 1we9A19 ILE 39 HG13 -0.56 0.23 -0.69 -0.04 1.21 0.14 1we9A19 ILE 39 HG23 0.15 0.00 -0.18 -0.04 0.93 0.86 1we9A19 ILE 39 HD13 -0.92 -0.03 -0.13 -0.04 0.88 -0.25 1we9A19 THR 40 H 0.04 0.17 0.11 -0.55 8.28 8.05 1we9A19 THR 40 HA 0.12 0.24 0.79 -0.75 4.39 4.78 1we9A19 THR 40 HB -0.02 -0.00 0.12 -0.04 4.32 4.38 1we9A19 THR 40 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1we9A19 PRO 41 HA -1.43 0.14 0.42 -0.51 4.44 3.06 1we9A19 PRO 41 HB2 -0.29 0.10 0.04 -0.04 2.28 2.09 1we9A19 PRO 41 HB3 -0.57 0.03 0.14 -0.04 2.02 1.57 1we9A19 PRO 41 HG2 -0.11 0.07 0.05 -0.04 2.03 1.99 1we9A19 PRO 41 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 1we9A19 PRO 41 HD2 -0.03 0.10 0.25 -0.04 3.68 3.96 1we9A19 PRO 41 HD3 0.11 0.17 0.25 -0.04 3.65 4.13 1we9A19 ALA 42 H -0.12 0.01 -0.39 -0.55 8.40 7.35 1we9A19 ALA 42 HA -0.07 0.23 0.67 -0.75 4.34 4.42 1we9A19 ALA 42 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1we9A19 ARG 43 H -0.05 0.03 -0.17 -0.55 8.46 7.72 1we9A19 ARG 43 HA 0.16 0.22 0.68 -0.75 4.34 4.64 1we9A19 ARG 43 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1we9A19 ARG 43 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 1we9A19 ARG 43 HG2 0.05 -0.02 -0.18 -0.04 1.67 1.48 1we9A19 ARG 43 HG3 -0.02 0.04 0.04 -0.04 1.67 1.69 1we9A19 ARG 43 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1we9A19 ARG 43 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1we9A19 ALA 44 H -0.07 0.35 -0.03 -0.55 8.40 8.11 1we9A19 ALA 44 HA 0.07 0.02 0.34 -0.75 4.34 4.02 1we9A19 ALA 44 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1we9A19 GLU 45 H -0.08 0.11 -0.47 -0.55 8.60 7.62 1we9A19 GLU 45 HA -0.07 0.05 0.26 -0.75 4.29 3.77 1we9A19 GLU 45 HB2 -0.24 0.01 -0.03 -0.04 2.09 1.78 1we9A19 GLU 45 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 1we9A19 GLU 45 HG2 -0.07 0.00 -0.12 -0.04 2.34 2.11 1we9A19 GLU 45 HG3 -0.11 -0.09 -0.17 -0.04 2.34 1.92 1we9A19 HIS 46 H 0.08 0.35 -0.65 -0.55 8.41 7.65 1we9A19 HIS 46 HA 0.00 0.08 0.64 -0.75 4.63 4.60 1we9A19 HIS 46 HB2 -0.00 0.08 0.11 -0.04 3.26 3.41 1we9A19 HIS 46 HB3 0.00 -0.07 0.04 -0.04 3.20 3.12 1we9A19 HIS 46 HD2 -0.03 0.05 0.15 -0.04 6.97 7.10 1we9A19 HIS 46 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1we9A19 ILE 47 H 0.10 0.25 0.03 -0.55 8.25 8.08 1we9A19 ILE 47 HA 0.09 -0.07 0.45 -0.75 4.18 3.89 1we9A19 ILE 47 HB 0.09 0.03 0.12 -0.04 1.89 2.10 1we9A19 ILE 47 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.47 1we9A19 ILE 47 HG13 0.08 0.11 -0.11 -0.04 1.21 1.25 1we9A19 ILE 47 HG23 0.14 -0.03 -0.28 -0.04 0.93 0.72 1we9A19 ILE 47 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.70 1we9A19 LYS 48 H 0.06 0.05 0.16 -0.55 8.42 8.14 1we9A19 LYS 48 HA 0.04 0.20 0.57 -0.75 4.32 4.37 1we9A19 LYS 48 HB2 0.04 0.08 0.13 -0.04 1.87 2.08 1we9A19 LYS 48 HB3 0.04 -0.15 0.19 -0.04 1.79 1.82 1we9A19 LYS 48 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 1we9A19 LYS 48 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 1we9A19 LYS 48 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1we9A19 LYS 48 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1we9A19 LYS 48 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1we9A19 LYS 48 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 1we9A19 GLN 49 H 0.06 0.10 0.03 -0.55 8.47 8.11 1we9A19 GLN 49 HA 0.07 0.25 0.83 -0.75 4.36 4.76 1we9A19 GLN 49 HB2 0.02 -0.03 0.11 -0.04 2.15 2.21 1we9A19 GLN 49 HB3 0.02 -0.09 -0.01 -0.04 2.02 1.90 1we9A19 GLN 49 HG2 0.02 0.06 -0.47 -0.04 2.40 1.97 1we9A19 GLN 49 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 1we9A19 GLN 49 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 1we9A19 GLN 49 HE22 -0.00 0.08 -0.14 -0.04 7.69 7.59 1we9A19 TYR 50 H 0.17 0.32 0.05 -0.55 8.29 8.28 1we9A19 TYR 50 HA 0.01 0.14 0.69 -0.75 4.56 4.65 1we9A19 TYR 50 HB2 0.03 0.01 -0.03 -0.04 3.06 3.04 1we9A19 TYR 50 HB3 0.03 0.04 0.01 -0.04 2.98 3.01 1we9A19 TYR 50 HD2 -0.01 -0.07 -0.22 -0.04 7.15 6.80 1we9A19 TYR 50 HE2 -0.08 -0.11 -0.09 -0.04 6.85 6.53 1we9A19 LYS 51 H -0.90 0.23 0.15 -0.55 8.42 7.35 1we9A19 LYS 51 HA -0.26 -0.05 0.87 -0.75 4.32 4.13 1we9A19 LYS 51 HB2 -0.25 0.04 0.10 -0.04 1.87 1.73 1we9A19 LYS 51 HB3 -0.40 0.08 0.16 -0.04 1.79 1.59 1we9A19 LYS 51 HG2 -0.19 0.01 -0.01 -0.04 1.46 1.23 1we9A19 LYS 51 HG3 -0.14 -0.13 0.07 -0.04 1.46 1.22 1we9A19 LYS 51 HD2 -0.13 0.08 0.04 -0.04 1.69 1.64 1we9A19 LYS 51 HD3 -0.09 0.06 -0.03 -0.04 1.68 1.58 1we9A19 LYS 51 HE2 -0.09 -0.10 0.01 -0.04 2.99 2.78 1we9A19 LYS 51 HE3 -0.10 0.03 0.03 -0.04 2.99 2.91 1we9A19 CYS 52 H -0.18 0.02 0.17 -0.55 8.50 7.97 1we9A19 CYS 52 HA -0.11 0.24 0.40 -0.75 4.58 4.36 1we9A19 CYS 52 HB2 -1.19 0.06 0.06 -0.04 2.97 1.85 1we9A19 CYS 52 HB3 -0.21 0.09 0.03 -0.04 2.97 2.84 1we9A19 PRO 53 HA -0.10 0.16 0.35 -0.51 4.44 4.34 1we9A19 PRO 53 HB2 -0.08 0.08 0.04 -0.04 2.28 2.28 1we9A19 PRO 53 HB3 -0.06 0.12 0.10 -0.04 2.02 2.15 1we9A19 PRO 53 HG2 -0.24 -0.04 -0.05 -0.04 2.03 1.66 1we9A19 PRO 53 HG3 -0.12 0.17 0.02 -0.04 2.03 2.06 1we9A19 PRO 53 HD2 -0.61 -0.04 0.16 -0.04 3.68 3.15 1we9A19 PRO 53 HD3 -0.06 0.28 0.19 -0.04 3.65 4.02 1we9A19 SER 54 H -0.25 -0.12 -0.75 -0.55 8.46 6.79 1we9A19 SER 54 HA -0.00 0.26 0.58 -0.75 4.49 4.56 1we9A19 SER 54 HB2 0.13 -0.02 -0.02 -0.04 3.95 4.00 1we9A19 SER 54 HB3 0.11 -0.15 0.02 -0.04 3.93 3.88 1we9A19 CYS 55 H -0.05 -0.03 -0.05 -0.55 8.50 7.83 1we9A19 CYS 55 HA 0.00 0.20 0.62 -0.75 4.58 4.66 1we9A19 CYS 55 HB2 -0.01 0.10 -0.07 -0.04 2.97 2.96 1we9A19 CYS 55 HB3 0.03 -0.02 0.02 -0.04 2.97 2.96 1we9A19 SER 56 H -0.09 0.25 0.03 -0.55 8.46 8.09 1we9A19 SER 56 HA -0.07 0.00 0.26 -0.75 4.49 3.92 1we9A19 SER 56 HB2 -0.11 0.00 -0.00 -0.04 3.95 3.81 1we9A19 SER 56 HB3 -0.16 0.08 -0.06 -0.04 3.93 3.74 1we9A19 ASN 57 H -0.04 -0.08 -1.10 -0.55 8.53 6.76 1we9A19 ASN 57 HA -0.02 -0.00 0.36 -0.75 4.76 4.34 1we9A19 ASN 57 HB2 -0.02 0.04 -0.01 -0.04 2.88 2.85 1we9A19 ASN 57 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 1we9A19 ASN 57 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1we9A19 ASN 57 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 1we9A19 LYS 58 H -0.01 0.19 -0.01 -0.55 8.42 8.03 1we9A19 LYS 58 HA -0.01 0.03 0.43 -0.75 4.32 4.02 1we9A19 LYS 58 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 1we9A19 LYS 58 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1we9A19 LYS 58 HG2 -0.00 0.01 0.12 -0.04 1.46 1.54 1we9A19 LYS 58 HG3 -0.01 -0.04 -0.43 -0.04 1.46 0.94 1we9A19 LYS 58 HD2 0.00 -0.06 -0.16 -0.04 1.69 1.43 1we9A19 LYS 58 HD3 0.01 0.03 -0.10 -0.04 1.68 1.57 1we9A19 LYS 58 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1we9A19 LYS 58 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1we9A19 SER 59 H -0.00 0.10 0.08 -0.55 8.46 8.09 1we9A19 SER 59 HA -0.01 0.22 0.92 -0.75 4.49 4.87 1we9A19 SER 59 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 1we9A19 SER 59 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 1we9A19 GLY 60 H -0.01 0.23 -0.01 -0.55 8.43 8.09 1we9A19 GLY 60 HA2 -0.00 0.23 0.87 -0.51 4.01 4.60 1we9A19 GLY 60 HA3 -0.00 -0.00 0.19 -0.51 4.01 3.68 1we9A19 PRO 61 HA -0.01 0.06 0.44 -0.51 4.44 4.43 1we9A19 PRO 61 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1we9A19 PRO 61 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1we9A19 PRO 61 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 1we9A19 PRO 61 HG3 0.00 0.06 0.09 -0.04 2.03 2.13 1we9A19 PRO 61 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 1we9A19 PRO 61 HD3 -0.00 0.16 0.17 -0.04 3.65 3.94 1we9A19 SER 62 H -0.01 0.18 0.22 -0.55 8.46 8.31 1we9A19 SER 62 HA -0.01 0.05 0.61 -0.75 4.49 4.38 1we9A19 SER 62 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.92 1we9A19 SER 62 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1we9A19 SER 63 H -0.01 0.08 0.12 -0.55 8.46 8.11 1we9A19 SER 63 HA -0.00 0.02 0.30 -0.75 4.49 4.06 1we9A19 SER 63 HB2 -0.00 0.12 -0.07 -0.04 3.95 3.96 1we9A19 SER 63 HB3 -0.00 0.02 0.17 -0.04 3.93 4.07 1we9A19 GLY 64 H -0.00 -0.01 -0.49 -0.55 8.43 7.38 1we9A19 GLY 64 HA2 -0.00 0.20 0.38 -0.51 4.01 4.08 1we9A19 GLY 64 HA3 -0.00 0.06 0.01 -0.51 4.01 3.57