============================================================================= 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 -1.365 14.041 -0.711 -99.200 -91.000 PHE 21 1.000 3.604 1.621 -2.721 -99.200 -91.000 TRP 22 1.040 1.714 8.578 -0.396 -99.200 -91.000 TRP6 22 1.020 0.666 9.639 1.433 -99.200 -91.000 TRP 31 1.040 -5.864 10.073 3.027 -99.200 -91.000 TRP6 31 1.020 -6.925 11.794 1.811 -99.200 -91.000 PHE 32 1.000 -5.177 3.806 4.682 -99.200 -91.000 HIS 33 0.900 2.232 7.028 4.508 -99.200 -91.000 HIS 46 0.900 4.781 -8.182 -9.325 -99.200 -91.000 TYR 50 0.840 -3.475 -4.563 1.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1we9A1 GLY 1 HA2 0.01 -0.14 0.22 -0.51 4.01 3.59 1we9A1 GLY 1 HA3 0.01 0.00 0.17 -0.51 4.01 3.68 1we9A1 SER 2 H 0.00 -0.03 0.13 -0.55 8.46 8.02 1we9A1 SER 2 HA 0.00 0.25 0.89 -0.75 4.49 4.88 1we9A1 SER 2 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1we9A1 SER 2 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1we9A1 SER 3 H -0.00 -0.11 0.09 -0.55 8.46 7.88 1we9A1 SER 3 HA -0.01 -0.01 0.42 -0.75 4.49 4.14 1we9A1 SER 3 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1we9A1 SER 3 HB3 -0.01 0.01 0.02 -0.04 3.93 3.90 1we9A1 GLY 4 H -0.00 0.04 0.15 -0.55 8.43 8.07 1we9A1 GLY 4 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 1we9A1 GLY 4 HA3 0.00 -0.07 0.40 -0.51 4.01 3.83 1we9A1 SER 5 H -0.00 0.02 0.08 -0.55 8.46 8.02 1we9A1 SER 5 HA 0.01 0.12 0.53 -0.75 4.49 4.40 1we9A1 SER 5 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 1we9A1 SER 5 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93 1we9A1 SER 6 H -0.01 0.29 0.19 -0.55 8.46 8.39 1we9A1 SER 6 HA -0.06 0.00 0.38 -0.75 4.49 4.05 1we9A1 SER 6 HB2 -0.03 0.18 -0.36 -0.04 3.95 3.69 1we9A1 SER 6 HB3 -0.03 0.11 -0.17 -0.04 3.93 3.80 1we9A1 GLY 7 H -0.19 0.08 0.13 -0.55 8.43 7.90 1we9A1 GLY 7 HA2 -0.48 0.03 0.40 -0.51 4.01 3.45 1we9A1 GLY 7 HA3 -0.71 -0.02 0.31 -0.51 4.01 3.08 1we9A1 GLN 8 H -0.27 0.14 0.15 -0.55 8.47 7.95 1we9A1 GLN 8 HA -0.00 0.35 0.71 -0.75 4.36 4.65 1we9A1 GLN 8 HB2 0.04 -0.04 0.03 -0.04 2.15 2.14 1we9A1 GLN 8 HB3 0.06 0.01 -0.06 -0.04 2.02 1.99 1we9A1 GLN 8 HG2 0.03 0.18 -0.10 -0.04 2.40 2.47 1we9A1 GLN 8 HG3 0.00 0.07 -0.31 -0.04 2.39 2.11 1we9A1 GLN 8 HE21 0.03 0.21 0.05 -0.04 6.97 7.22 1we9A1 GLN 8 HE22 0.03 -0.10 0.03 -0.04 7.69 7.61 1we9A1 CYS 9 H 0.08 0.20 0.07 -0.55 8.50 8.30 1we9A1 CYS 9 HA 0.15 0.27 0.48 -0.75 4.58 4.73 1we9A1 CYS 9 HB2 -0.74 0.13 0.07 -0.04 2.97 2.38 1we9A1 CYS 9 HB3 0.04 -0.34 0.28 -0.04 2.97 2.92 1we9A1 GLY 10 H 0.45 0.25 0.29 -0.55 8.43 8.88 1we9A1 GLY 10 HA2 0.22 0.18 0.32 -0.51 4.01 4.22 1we9A1 GLY 10 HA3 0.44 -0.02 0.33 -0.51 4.01 4.24 1we9A1 ALA 11 H 0.18 -0.11 -0.22 -0.55 8.40 7.71 1we9A1 ALA 11 HA -0.01 0.14 0.38 -0.75 4.34 4.09 1we9A1 ALA 11 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1we9A1 CYS 12 H 0.06 -0.23 -0.08 -0.55 8.50 7.70 1we9A1 CYS 12 HA 0.03 0.29 0.90 -0.75 4.58 5.05 1we9A1 CYS 12 HB2 0.02 0.08 -0.05 -0.04 2.97 2.98 1we9A1 CYS 12 HB3 0.02 0.02 -0.04 -0.04 2.97 2.94 1we9A1 GLY 13 H 0.08 -0.34 0.15 -0.55 8.43 7.78 1we9A1 GLY 13 HA2 0.08 -0.10 0.21 -0.51 4.01 3.69 1we9A1 GLY 13 HA3 0.06 0.27 0.80 -0.51 4.01 4.63 1we9A1 GLU 14 H 0.14 -0.20 0.17 -0.55 8.60 8.17 1we9A1 GLU 14 HA 0.04 0.21 0.49 -0.75 4.29 4.27 1we9A1 GLU 14 HB2 0.03 -0.13 0.11 -0.04 2.09 2.05 1we9A1 GLU 14 HB3 -0.02 0.07 0.15 -0.04 1.99 2.15 1we9A1 GLU 14 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1we9A1 GLU 14 HG3 -0.16 -0.04 0.03 -0.04 2.34 2.13 1we9A1 SER 15 H 0.06 0.07 0.15 -0.55 8.46 8.18 1we9A1 SER 15 HA 0.08 0.27 0.57 -0.75 4.49 4.66 1we9A1 SER 15 HB2 0.05 0.10 0.07 -0.04 3.95 4.13 1we9A1 SER 15 HB3 0.07 -0.06 0.04 -0.04 3.93 3.94 1we9A1 TYR 16 H 0.14 0.22 0.10 -0.55 8.29 8.20 1we9A1 TYR 16 HA 0.09 0.02 0.39 -0.75 4.56 4.31 1we9A1 TYR 16 HB2 -0.22 0.03 0.15 -0.04 3.06 2.99 1we9A1 TYR 16 HB3 -0.14 0.00 0.21 -0.04 2.98 3.02 1we9A1 TYR 16 HD2 -0.42 -0.04 -0.22 -0.04 7.15 6.43 1we9A1 TYR 16 HE2 -0.40 0.00 -0.08 -0.04 6.85 6.33 1we9A1 ALA 17 H 0.47 0.29 0.31 -0.55 8.40 8.92 1we9A1 ALA 17 HA 0.16 0.20 0.90 -0.75 4.34 4.86 1we9A1 ALA 17 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 1we9A1 ALA 18 H 0.12 0.21 0.08 -0.55 8.40 8.26 1we9A1 ALA 18 HA 0.11 0.17 0.61 -0.75 4.34 4.47 1we9A1 ALA 18 HB3 0.07 0.02 0.15 -0.04 1.41 1.60 1we9A1 ASP 19 H 0.25 0.22 -0.55 -0.55 8.40 7.78 1we9A1 ASP 19 HA 0.11 0.23 0.88 -0.75 4.63 5.09 1we9A1 ASP 19 HB2 0.08 0.04 -0.14 -0.04 2.71 2.65 1we9A1 ASP 19 HB3 0.09 -0.11 0.03 -0.04 2.70 2.67 1we9A1 GLU 20 H 0.17 0.01 0.09 -0.55 8.60 8.33 1we9A1 GLU 20 HA 0.05 0.07 0.40 -0.75 4.29 4.05 1we9A1 GLU 20 HB2 -0.14 0.04 0.09 -0.04 2.09 2.04 1we9A1 GLU 20 HB3 -0.36 -0.06 0.06 -0.04 1.99 1.59 1we9A1 GLU 20 HG2 -0.09 0.01 0.08 -0.04 2.34 2.30 1we9A1 GLU 20 HG3 -0.35 -0.01 0.05 -0.04 2.34 2.00 1we9A1 PHE 21 H 0.09 0.05 0.18 -0.55 8.34 8.12 1we9A1 PHE 21 HA 0.21 0.26 0.87 -0.75 4.62 5.21 1we9A1 PHE 21 HB2 0.07 0.13 0.12 -0.04 3.15 3.43 1we9A1 PHE 21 HB3 0.02 -0.11 0.25 -0.04 3.06 3.17 1we9A1 PHE 21 HD2 0.08 0.00 -0.01 -0.04 7.28 7.31 1we9A1 PHE 21 HE2 0.06 0.07 -0.29 -0.04 7.38 7.18 1we9A1 PHE 21 HZ 0.05 -0.02 -0.12 -0.04 7.32 7.19 1we9A1 TRP 22 H 0.59 0.28 0.18 -0.55 7.97 8.48 1we9A1 TRP 22 HA -0.19 0.06 1.03 -0.75 4.62 4.76 1we9A1 TRP 22 HB2 -0.00 0.02 0.06 -0.04 3.23 3.27 1we9A1 TRP 22 HB3 -0.05 0.07 0.20 -0.04 3.23 3.40 1we9A1 TRP 22 HD1 0.05 0.17 -0.07 -0.04 7.22 7.32 1we9A1 TRP 22 HE1 -0.03 0.13 0.05 -0.04 10.20 10.31 1we9A1 TRP 22 HE3 -0.15 -0.04 -0.13 -0.04 7.59 7.23 1we9A1 TRP 22 HZ2 -0.12 -0.11 0.11 -0.04 7.44 7.28 1we9A1 TRP 22 HZ3 -0.34 -0.03 -0.26 -0.04 7.13 6.46 1we9A1 TRP 22 HH2 -0.18 0.09 -0.32 -0.04 7.19 6.75 1we9A1 ILE 23 H 0.04 0.28 0.04 -0.55 8.25 8.06 1we9A1 ILE 23 HA 0.07 0.23 0.79 -0.75 4.18 4.52 1we9A1 ILE 23 HB 0.16 0.05 -0.05 -0.04 1.89 2.00 1we9A1 ILE 23 HG12 0.24 -0.01 -0.23 -0.04 1.49 1.45 1we9A1 ILE 23 HG13 0.27 -0.12 -0.17 -0.04 1.21 1.15 1we9A1 ILE 23 HG23 -0.24 -0.02 -0.39 -0.04 0.93 0.24 1we9A1 ILE 23 HD13 0.30 0.01 -0.49 -0.04 0.88 0.66 1we9A1 CYS 24 H 0.18 0.16 0.11 -0.55 8.50 8.41 1we9A1 CYS 24 HA 0.09 0.25 0.98 -0.75 4.58 5.14 1we9A1 CYS 24 HB2 0.12 -0.06 0.13 -0.04 2.97 3.12 1we9A1 CYS 24 HB3 0.07 0.11 -0.02 -0.04 2.97 3.09 1we9A1 CYS 25 H 0.04 0.26 0.12 -0.55 8.50 8.38 1we9A1 CYS 25 HA 0.05 0.42 0.81 -0.75 4.58 5.11 1we9A1 CYS 25 HB2 0.17 0.04 0.06 -0.04 2.97 3.19 1we9A1 CYS 25 HB3 0.04 -0.13 0.16 -0.04 2.97 2.99 1we9A1 ASP 26 H -0.02 0.06 0.18 -0.55 8.40 8.07 1we9A1 ASP 26 HA -0.01 0.28 0.84 -0.75 4.63 4.98 1we9A1 ASP 26 HB2 0.00 0.10 0.02 -0.04 2.71 2.79 1we9A1 ASP 26 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.65 1we9A1 LEU 27 H -0.03 -0.08 0.14 -0.55 8.37 7.84 1we9A1 LEU 27 HA -0.03 0.20 0.44 -0.75 4.35 4.21 1we9A1 LEU 27 HB2 -0.03 -0.23 0.21 -0.04 1.64 1.54 1we9A1 LEU 27 HB3 -0.03 0.11 0.01 -0.04 1.64 1.69 1we9A1 LEU 27 HG -0.03 0.09 0.02 -0.04 1.64 1.68 1we9A1 LEU 27 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 1we9A1 LEU 27 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1we9A1 CYS 28 H -0.01 -0.08 0.03 -0.55 8.50 7.88 1we9A1 CYS 28 HA -0.05 0.28 0.62 -0.75 4.58 4.68 1we9A1 CYS 28 HB2 -0.04 0.10 -0.01 -0.04 2.97 2.97 1we9A1 CYS 28 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.95 1we9A1 GLU 29 H -0.03 -0.22 -0.35 -0.55 8.60 7.45 1we9A1 GLU 29 HA -0.05 -0.00 0.22 -0.75 4.29 3.71 1we9A1 GLU 29 HB2 -0.11 0.20 -0.25 -0.04 2.09 1.89 1we9A1 GLU 29 HB3 -0.10 -0.03 0.17 -0.04 1.99 1.99 1we9A1 GLU 29 HG2 -0.03 0.11 0.08 -0.04 2.34 2.45 1we9A1 GLU 29 HG3 -0.04 -0.24 -0.55 -0.04 2.34 1.47 1we9A1 MET 30 H -0.11 -0.17 -0.17 -0.55 8.47 7.47 1we9A1 MET 30 HA -0.75 0.28 0.58 -0.75 4.52 3.87 1we9A1 MET 30 HB2 -0.20 -0.03 -0.06 -0.04 2.15 1.82 1we9A1 MET 30 HB3 -1.11 -0.06 -0.08 -0.04 2.03 0.73 1we9A1 MET 30 HG2 -0.67 -0.04 0.12 -0.04 2.63 2.01 1we9A1 MET 30 HG3 -0.85 0.12 0.08 -0.04 2.56 1.87 1we9A1 MET 30 HE3 0.11 0.03 0.03 -0.04 2.10 2.22 1we9A1 TRP 31 H -1.16 0.17 0.13 -0.55 7.97 6.56 1we9A1 TRP 31 HA -0.19 0.29 0.96 -0.75 4.62 4.92 1we9A1 TRP 31 HB2 0.06 -0.03 -0.07 -0.04 3.23 3.16 1we9A1 TRP 31 HB3 -0.16 0.10 0.01 -0.04 3.23 3.14 1we9A1 TRP 31 HD1 -0.21 -0.11 0.16 -0.04 7.22 7.02 1we9A1 TRP 31 HE1 -0.03 0.10 0.07 -0.04 10.20 10.30 1we9A1 TRP 31 HE3 -0.04 0.04 -0.04 -0.04 7.59 7.51 1we9A1 TRP 31 HZ2 0.00 0.04 0.01 -0.04 7.44 7.45 1we9A1 TRP 31 HZ3 0.01 0.04 -0.01 -0.04 7.13 7.13 1we9A1 TRP 31 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.17 1we9A1 PHE 32 H 0.17 0.41 0.23 -0.55 8.34 8.59 1we9A1 PHE 32 HA -0.23 0.07 0.80 -0.75 4.62 4.50 1we9A1 PHE 32 HB2 -0.01 0.04 -0.10 -0.04 3.15 3.04 1we9A1 PHE 32 HB3 -0.10 -0.06 0.10 -0.04 3.06 2.97 1we9A1 PHE 32 HD2 0.02 -0.08 -0.03 -0.04 7.28 7.14 1we9A1 PHE 32 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 1we9A1 PHE 32 HZ -0.02 0.08 -0.06 -0.04 7.32 7.28 1we9A1 HIS 33 H -0.15 0.15 0.17 -0.55 8.41 8.03 1we9A1 HIS 33 HA -0.51 0.33 1.10 -0.75 4.63 4.80 1we9A1 HIS 33 HB2 -0.26 -0.09 0.14 -0.04 3.26 3.01 1we9A1 HIS 33 HB3 -0.43 0.08 0.08 -0.04 3.20 2.90 1we9A1 HIS 33 HD2 -2.55 0.13 -0.23 -0.04 6.97 4.27 1we9A1 HIS 33 HE1 -0.29 -0.17 0.07 -0.04 7.75 7.32 1we9A1 GLY 34 H -0.62 0.88 0.31 -0.55 8.43 8.45 1we9A1 GLY 34 HA2 -0.25 0.02 0.22 -0.51 4.01 3.49 1we9A1 GLY 34 HA3 -0.22 0.14 0.26 -0.51 4.01 3.67 1we9A1 LYS 35 H -0.03 0.09 -0.03 -0.55 8.42 7.90 1we9A1 LYS 35 HA -0.00 0.11 0.40 -0.75 4.32 4.07 1we9A1 LYS 35 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 1we9A1 LYS 35 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.88 1we9A1 LYS 35 HG2 -0.04 0.10 -0.35 -0.04 1.46 1.13 1we9A1 LYS 35 HG3 -0.06 0.06 -0.04 -0.04 1.46 1.39 1we9A1 LYS 35 HD2 -0.09 -0.19 -0.03 -0.04 1.69 1.34 1we9A1 LYS 35 HD3 -0.14 0.00 -0.01 -0.04 1.68 1.49 1we9A1 LYS 35 HE2 -0.14 0.07 0.02 -0.04 2.99 2.90 1we9A1 LYS 35 HE3 -0.06 0.04 0.07 -0.04 2.99 3.00 1we9A1 CYS 36 H -0.04 0.01 -0.47 -0.55 8.50 7.46 1we9A1 CYS 36 HA -0.02 0.13 0.49 -0.75 4.58 4.43 1we9A1 CYS 36 HB2 -0.01 -0.05 0.27 -0.04 2.97 3.14 1we9A1 CYS 36 HB3 -0.03 -0.04 0.08 -0.04 2.97 2.94 1we9A1 VAL 37 H -0.05 0.62 -0.06 -0.55 8.24 8.20 1we9A1 VAL 37 HA -0.05 0.10 0.64 -0.75 4.13 4.08 1we9A1 VAL 37 HB 0.19 -0.02 0.07 -0.04 2.12 2.32 1we9A1 VAL 37 HG13 0.01 -0.06 -0.15 -0.04 0.97 0.72 1we9A1 VAL 37 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.64 1we9A1 LYS 38 H -0.04 0.21 -0.78 -0.55 8.42 7.25 1we9A1 LYS 38 HA -0.03 0.05 0.27 -0.75 4.32 3.84 1we9A1 LYS 38 HB2 -0.02 0.15 -0.33 -0.04 1.87 1.62 1we9A1 LYS 38 HB3 -0.04 -0.05 0.25 -0.04 1.79 1.91 1we9A1 LYS 38 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1we9A1 LYS 38 HG3 -0.02 0.03 -0.10 -0.04 1.46 1.33 1we9A1 LYS 38 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1we9A1 LYS 38 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1we9A1 LYS 38 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1we9A1 LYS 38 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1we9A1 ILE 39 H -0.04 0.58 -0.09 -0.55 8.25 8.15 1we9A1 ILE 39 HA -0.06 0.14 0.74 -0.75 4.18 4.25 1we9A1 ILE 39 HB -0.05 -0.07 -0.13 -0.04 1.89 1.61 1we9A1 ILE 39 HG12 -0.31 -0.00 -0.05 -0.04 1.49 1.08 1we9A1 ILE 39 HG13 -0.42 0.27 -0.69 -0.04 1.21 0.33 1we9A1 ILE 39 HG23 0.16 -0.07 -0.14 -0.04 0.93 0.85 1we9A1 ILE 39 HD13 -1.01 -0.03 -0.16 -0.04 0.88 -0.36 1we9A1 THR 40 H 0.03 0.16 0.10 -0.55 8.28 8.01 1we9A1 THR 40 HA 0.08 0.22 0.66 -0.75 4.39 4.60 1we9A1 THR 40 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 1we9A1 THR 40 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 1we9A1 PRO 41 HA -1.15 0.12 0.42 -0.51 4.44 3.32 1we9A1 PRO 41 HB2 -0.16 0.11 0.04 -0.04 2.28 2.23 1we9A1 PRO 41 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 1we9A1 PRO 41 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 1we9A1 PRO 41 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1we9A1 PRO 41 HD2 0.02 0.10 0.26 -0.04 3.68 4.01 1we9A1 PRO 41 HD3 0.11 0.17 0.25 -0.04 3.65 4.14 1we9A1 ALA 42 H -0.08 0.01 -0.29 -0.55 8.40 7.49 1we9A1 ALA 42 HA -0.08 0.25 0.72 -0.75 4.34 4.47 1we9A1 ALA 42 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 1we9A1 ARG 43 H -0.02 -0.04 -0.13 -0.55 8.46 7.72 1we9A1 ARG 43 HA 0.10 0.14 0.44 -0.75 4.34 4.27 1we9A1 ARG 43 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 1we9A1 ARG 43 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1we9A1 ARG 43 HG2 0.02 0.01 -0.21 -0.04 1.67 1.46 1we9A1 ARG 43 HG3 -0.07 0.04 0.03 -0.04 1.67 1.63 1we9A1 ARG 43 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.09 1we9A1 ARG 43 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.17 1we9A1 ALA 44 H -0.05 0.33 -0.23 -0.55 8.40 7.90 1we9A1 ALA 44 HA 0.11 -0.02 0.28 -0.75 4.34 3.95 1we9A1 ALA 44 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.29 1we9A1 GLU 45 H -0.03 0.15 -0.77 -0.55 8.60 7.40 1we9A1 GLU 45 HA -0.05 0.03 0.34 -0.75 4.29 3.87 1we9A1 GLU 45 HB2 -0.16 0.02 0.09 -0.04 2.09 1.99 1we9A1 GLU 45 HB3 -0.18 -0.03 0.04 -0.04 1.99 1.78 1we9A1 GLU 45 HG2 -0.08 -0.04 0.05 -0.04 2.34 2.23 1we9A1 GLU 45 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 1we9A1 HIS 46 H 0.21 0.43 -0.06 -0.55 8.41 8.45 1we9A1 HIS 46 HA 0.01 0.07 0.52 -0.75 4.63 4.48 1we9A1 HIS 46 HB2 0.01 -0.00 0.03 -0.04 3.26 3.25 1we9A1 HIS 46 HB3 0.01 -0.04 0.11 -0.04 3.20 3.24 1we9A1 HIS 46 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 1we9A1 HIS 46 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.67 1we9A1 ILE 47 H 0.11 0.28 -0.54 -0.55 8.25 7.55 1we9A1 ILE 47 HA 0.10 0.06 0.70 -0.75 4.18 4.29 1we9A1 ILE 47 HB 0.12 0.02 0.09 -0.04 1.89 2.08 1we9A1 ILE 47 HG12 0.07 0.04 -0.15 -0.04 1.49 1.41 1we9A1 ILE 47 HG13 0.08 0.10 -0.31 -0.04 1.21 1.04 1we9A1 ILE 47 HG23 0.17 -0.03 -0.13 -0.04 0.93 0.89 1we9A1 ILE 47 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1we9A1 LYS 48 H 0.10 0.17 0.01 -0.55 8.42 8.15 1we9A1 LYS 48 HA 0.08 0.15 0.87 -0.75 4.32 4.67 1we9A1 LYS 48 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 1we9A1 LYS 48 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1we9A1 LYS 48 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.36 1we9A1 LYS 48 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1we9A1 LYS 48 HD2 0.02 0.14 -0.17 -0.04 1.69 1.64 1we9A1 LYS 48 HD3 0.05 -0.15 -0.96 -0.04 1.68 0.58 1we9A1 LYS 48 HE2 0.02 -0.07 -0.05 -0.04 2.99 2.85 1we9A1 LYS 48 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1we9A1 GLN 49 H 0.11 0.16 0.05 -0.55 8.47 8.24 1we9A1 GLN 49 HA 0.09 0.14 0.30 -0.75 4.36 4.13 1we9A1 GLN 49 HB2 0.04 0.23 0.36 -0.04 2.15 2.73 1we9A1 GLN 49 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 1we9A1 GLN 49 HG2 0.05 -0.13 -0.60 -0.04 2.40 1.68 1we9A1 GLN 49 HG3 0.03 0.02 -0.12 -0.04 2.39 2.28 1we9A1 GLN 49 HE21 0.03 0.01 -0.06 -0.04 6.97 6.90 1we9A1 GLN 49 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1we9A1 TYR 50 H 0.23 0.03 0.00 -0.55 8.29 8.01 1we9A1 TYR 50 HA 0.04 0.12 0.35 -0.75 4.56 4.32 1we9A1 TYR 50 HB2 0.07 0.03 -0.02 -0.04 3.06 3.10 1we9A1 TYR 50 HB3 0.08 -0.05 0.00 -0.04 2.98 2.97 1we9A1 TYR 50 HD2 0.04 -0.06 -0.17 -0.04 7.15 6.92 1we9A1 TYR 50 HE2 -0.01 -0.07 -0.10 -0.04 6.85 6.63 1we9A1 LYS 51 H -0.54 0.20 0.11 -0.55 8.42 7.64 1we9A1 LYS 51 HA -0.30 -0.07 0.71 -0.75 4.32 3.91 1we9A1 LYS 51 HB2 -0.19 0.07 0.16 -0.04 1.87 1.86 1we9A1 LYS 51 HB3 -0.34 0.05 0.24 -0.04 1.79 1.70 1we9A1 LYS 51 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.19 1we9A1 LYS 51 HG3 -0.13 -0.09 0.07 -0.04 1.46 1.26 1we9A1 LYS 51 HD2 -0.08 0.03 0.04 -0.04 1.69 1.64 1we9A1 LYS 51 HD3 -0.09 0.04 0.05 -0.04 1.68 1.64 1we9A1 LYS 51 HE2 -0.07 -0.09 -0.18 -0.04 2.99 2.61 1we9A1 LYS 51 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.84 1we9A1 CYS 52 H -0.24 0.12 0.18 -0.55 8.50 8.02 1we9A1 CYS 52 HA 0.02 0.17 0.24 -0.75 4.58 4.25 1we9A1 CYS 52 HB2 -0.11 0.06 0.05 -0.04 2.97 2.93 1we9A1 CYS 52 HB3 0.13 0.01 0.09 -0.04 2.97 3.16 1we9A1 PRO 53 HA -0.05 0.18 0.43 -0.51 4.44 4.49 1we9A1 PRO 53 HB2 -0.10 0.07 -0.01 -0.04 2.28 2.20 1we9A1 PRO 53 HB3 -0.02 0.13 0.10 -0.04 2.02 2.19 1we9A1 PRO 53 HG2 -0.33 -0.02 0.01 -0.04 2.03 1.64 1we9A1 PRO 53 HG3 -0.12 0.15 0.09 -0.04 2.03 2.11 1we9A1 PRO 53 HD2 -0.31 -0.04 0.17 -0.04 3.68 3.46 1we9A1 PRO 53 HD3 0.13 0.27 0.18 -0.04 3.65 4.19 1we9A1 SER 54 H -0.27 -0.00 -0.35 -0.55 8.46 7.29 1we9A1 SER 54 HA -0.10 0.19 0.40 -0.75 4.49 4.23 1we9A1 SER 54 HB2 -0.32 -0.06 0.02 -0.04 3.95 3.55 1we9A1 SER 54 HB3 0.01 -0.06 -0.07 -0.04 3.93 3.76 1we9A1 CYS 55 H -0.08 0.06 -0.34 -0.55 8.50 7.58 1we9A1 CYS 55 HA -0.03 0.20 0.70 -0.75 4.58 4.69 1we9A1 CYS 55 HB2 -0.07 -0.01 0.09 -0.04 2.97 2.94 1we9A1 CYS 55 HB3 -0.04 0.10 -0.02 -0.04 2.97 2.97 1we9A1 SER 56 H -0.10 0.35 0.01 -0.55 8.46 8.18 1we9A1 SER 56 HA -0.06 0.02 0.28 -0.75 4.49 3.99 1we9A1 SER 56 HB2 -0.09 -0.01 0.09 -0.04 3.95 3.90 1we9A1 SER 56 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.90 1we9A1 ASN 57 H -0.05 0.05 -0.87 -0.55 8.53 7.12 1we9A1 ASN 57 HA -0.02 -0.03 0.34 -0.75 4.76 4.30 1we9A1 ASN 57 HB2 -0.03 0.04 0.06 -0.04 2.88 2.91 1we9A1 ASN 57 HB3 -0.03 0.05 -0.03 -0.04 2.79 2.74 1we9A1 ASN 57 HD21 -0.02 0.01 -0.25 -0.04 7.03 6.73 1we9A1 ASN 57 HD22 -0.01 -0.04 -0.16 -0.04 7.74 7.49 1we9A1 LYS 58 H -0.03 0.31 -0.10 -0.55 8.42 8.05 1we9A1 LYS 58 HA -0.01 -0.14 0.39 -0.75 4.32 3.81 1we9A1 LYS 58 HB2 -0.02 0.10 0.06 -0.04 1.87 1.97 1we9A1 LYS 58 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 1we9A1 LYS 58 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.49 1we9A1 LYS 58 HG3 -0.02 0.05 0.23 -0.04 1.46 1.68 1we9A1 LYS 58 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1we9A1 LYS 58 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1we9A1 LYS 58 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1we9A1 LYS 58 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1we9A1 SER 59 H -0.01 -0.07 0.25 -0.55 8.46 8.08 1we9A1 SER 59 HA -0.01 -0.08 0.37 -0.75 4.49 4.02 1we9A1 SER 59 HB2 -0.01 -0.11 -0.17 -0.04 3.95 3.62 1we9A1 SER 59 HB3 -0.01 0.20 0.17 -0.04 3.93 4.24 1we9A1 GLY 60 H -0.01 0.12 0.04 -0.55 8.43 8.04 1we9A1 GLY 60 HA2 -0.01 0.17 0.69 -0.51 4.01 4.35 1we9A1 GLY 60 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1we9A1 PRO 61 HA -0.00 0.10 0.37 -0.51 4.44 4.40 1we9A1 PRO 61 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1we9A1 PRO 61 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1we9A1 PRO 61 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 1we9A1 PRO 61 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1we9A1 PRO 61 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 1we9A1 PRO 61 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1we9A1 SER 62 H -0.01 0.10 -0.16 -0.55 8.46 7.85 1we9A1 SER 62 HA -0.00 0.17 0.69 -0.75 4.49 4.58 1we9A1 SER 62 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 1we9A1 SER 62 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1we9A1 SER 63 H -0.01 0.03 -0.32 -0.55 8.46 7.61 1we9A1 SER 63 HA -0.00 0.09 0.57 -0.75 4.49 4.38 1we9A1 SER 63 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 1we9A1 SER 63 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1we9A1 GLY 64 H -0.00 0.15 -0.02 -0.55 8.43 8.01 1we9A1 GLY 64 HA2 -0.01 0.06 0.57 -0.51 4.01 4.13 1we9A1 GLY 64 HA3 -0.01 0.08 0.21 -0.51 4.01 3.78