============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 14 1.000 -17.903 3.846 8.397 -99.200 -91.000 TYR 18 0.840 -12.141 17.245 2.730 -99.200 -91.000 TYR 21 0.840 -6.096 7.620 0.163 -99.200 -91.000 HIS 23 0.900 -3.838 10.115 4.202 -99.200 -91.000 TYR 31 0.840 11.763 8.537 2.421 -99.200 -91.000 PHE 38 1.000 4.281 9.017 -0.829 -99.200 -91.000 TRP 44 1.040 12.881 6.233 -0.713 -99.200 -91.000 TRP6 44 1.020 12.166 4.197 0.242 -99.200 -91.000 HIS 55 0.900 -6.194 1.683 -0.344 -99.200 -91.000 HIS 58 0.900 6.257 6.069 1.075 -99.200 -91.000 TRP 71 1.040 0.325 -0.876 -5.233 -99.200 -91.000 TRP6 71 1.020 -0.814 1.054 -4.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weqA11 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1weqA11 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 1weqA11 SER 2 H 0.00 0.18 0.15 -0.55 8.46 8.25 1weqA11 SER 2 HA 0.00 0.13 0.64 -0.75 4.49 4.51 1weqA11 SER 2 HB2 0.00 0.06 -0.24 -0.04 3.95 3.73 1weqA11 SER 2 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1weqA11 SER 3 H 0.00 0.15 0.18 -0.55 8.46 8.24 1weqA11 SER 3 HA -0.00 0.17 0.92 -0.75 4.49 4.83 1weqA11 SER 3 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1weqA11 SER 3 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1weqA11 GLY 4 H -0.00 0.06 0.11 -0.55 8.43 8.05 1weqA11 GLY 4 HA2 -0.00 0.19 0.67 -0.51 4.01 4.36 1weqA11 GLY 4 HA3 -0.00 -0.00 0.40 -0.51 4.01 3.89 1weqA11 SER 5 H -0.00 0.21 0.20 -0.55 8.46 8.32 1weqA11 SER 5 HA -0.00 0.14 0.77 -0.75 4.49 4.65 1weqA11 SER 5 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.85 1weqA11 SER 5 HB3 -0.00 0.13 0.06 -0.04 3.93 4.08 1weqA11 SER 6 H -0.00 0.13 0.16 -0.55 8.46 8.20 1weqA11 SER 6 HA -0.00 0.14 0.82 -0.75 4.49 4.70 1weqA11 SER 6 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1weqA11 SER 6 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1weqA11 GLY 7 H -0.00 0.05 0.14 -0.55 8.43 8.07 1weqA11 GLY 7 HA2 -0.00 0.15 0.55 -0.51 4.01 4.19 1weqA11 GLY 7 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 1weqA11 GLU 8 H -0.01 0.22 0.20 -0.55 8.60 8.47 1weqA11 GLU 8 HA -0.01 0.12 0.68 -0.75 4.29 4.32 1weqA11 GLU 8 HB2 -0.01 0.05 -0.01 -0.04 2.09 2.07 1weqA11 GLU 8 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 1weqA11 GLU 8 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1weqA11 GLU 8 HG3 -0.01 0.16 -0.10 -0.04 2.34 2.36 1weqA11 LEU 9 H -0.02 0.08 0.10 -0.55 8.37 7.99 1weqA11 LEU 9 HA -0.02 0.04 0.34 -0.75 4.35 3.95 1weqA11 LEU 9 HB2 -0.04 -0.00 0.13 -0.04 1.64 1.69 1weqA11 LEU 9 HB3 -0.02 -0.01 0.12 -0.04 1.64 1.69 1weqA11 LEU 9 HG -0.02 -0.09 0.02 -0.04 1.64 1.50 1weqA11 LEU 9 HD13 -0.05 0.04 -0.37 -0.04 0.93 0.50 1weqA11 LEU 9 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1weqA11 GLU 10 H -0.04 0.07 0.12 -0.55 8.60 8.21 1weqA11 GLU 10 HA -0.04 0.16 0.54 -0.75 4.29 4.19 1weqA11 GLU 10 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1weqA11 GLU 10 HB3 -0.06 -0.02 -0.13 -0.04 1.99 1.73 1weqA11 GLU 10 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 1weqA11 GLU 10 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 1weqA11 PRO 11 HA -0.10 0.11 0.41 -0.51 4.44 4.36 1weqA11 PRO 11 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 1weqA11 PRO 11 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1weqA11 PRO 11 HG2 -0.01 -0.06 0.14 -0.04 2.03 2.05 1weqA11 PRO 11 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 1weqA11 PRO 11 HD2 -0.03 0.06 0.23 -0.04 3.68 3.89 1weqA11 PRO 11 HD3 -0.03 0.30 0.25 -0.04 3.65 4.13 1weqA11 GLY 12 H -0.08 0.14 -0.06 -0.55 8.43 7.88 1weqA11 GLY 12 HA2 -0.37 0.12 0.48 -0.51 4.01 3.72 1weqA11 GLY 12 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 1weqA11 ALA 13 H -0.60 0.66 -0.55 -0.55 8.40 7.36 1weqA11 ALA 13 HA -0.15 0.14 0.59 -0.75 4.34 4.16 1weqA11 ALA 13 HB3 -0.17 0.00 0.08 -0.04 1.41 1.29 1weqA11 PHE 14 H -0.26 0.15 -0.72 -0.55 8.34 6.95 1weqA11 PHE 14 HA 0.02 0.10 0.60 -0.75 4.62 4.59 1weqA11 PHE 14 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 1weqA11 PHE 14 HB3 0.02 -0.07 0.12 -0.04 3.06 3.09 1weqA11 PHE 14 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 1weqA11 PHE 14 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1weqA11 PHE 14 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1weqA11 SER 15 H 0.20 0.04 0.12 -0.55 8.46 8.28 1weqA11 SER 15 HA 0.11 0.06 0.36 -0.75 4.49 4.26 1weqA11 SER 15 HB2 0.09 -0.01 0.13 -0.04 3.95 4.12 1weqA11 SER 15 HB3 0.09 -0.02 -0.00 -0.04 3.93 3.96 1weqA11 GLU 16 H 0.13 0.19 0.18 -0.55 8.60 8.56 1weqA11 GLU 16 HA 0.12 0.10 0.67 -0.75 4.29 4.43 1weqA11 GLU 16 HB2 0.06 -0.04 0.10 -0.04 2.09 2.17 1weqA11 GLU 16 HB3 0.07 0.15 -0.19 -0.04 1.99 1.98 1weqA11 GLU 16 HG2 0.03 -0.11 -0.02 -0.04 2.34 2.20 1weqA11 GLU 16 HG3 -0.02 0.18 -0.24 -0.04 2.34 2.21 1weqA11 LEU 17 H 0.15 0.12 0.09 -0.55 8.37 8.18 1weqA11 LEU 17 HA 0.25 0.05 0.49 -0.75 4.35 4.38 1weqA11 LEU 17 HB2 0.24 -0.03 -0.20 -0.04 1.64 1.61 1weqA11 LEU 17 HB3 0.38 -0.01 -0.01 -0.04 1.64 1.96 1weqA11 LEU 17 HG 0.11 -0.04 0.04 -0.04 1.64 1.70 1weqA11 LEU 17 HD13 0.09 0.01 -0.41 -0.04 0.93 0.58 1weqA11 LEU 17 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1weqA11 TYR 18 H 0.33 0.06 0.10 -0.55 8.29 8.23 1weqA11 TYR 18 HA 0.04 0.21 0.70 -0.75 4.56 4.76 1weqA11 TYR 18 HB2 0.03 -0.08 0.22 -0.04 3.06 3.19 1weqA11 TYR 18 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 1weqA11 TYR 18 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1weqA11 TYR 18 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 1weqA11 GLN 19 H 0.18 -0.02 0.12 -0.55 8.47 8.21 1weqA11 GLN 19 HA 0.08 0.27 0.87 -0.75 4.36 4.83 1weqA11 GLN 19 HB2 0.08 -0.10 0.12 -0.04 2.15 2.22 1weqA11 GLN 19 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 1weqA11 GLN 19 HG2 0.07 0.18 -0.15 -0.04 2.40 2.47 1weqA11 GLN 19 HG3 0.13 -0.08 -0.22 -0.04 2.39 2.19 1weqA11 GLN 19 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 1weqA11 GLN 19 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1weqA11 ARG 20 H 0.07 0.04 0.19 -0.55 8.46 8.22 1weqA11 ARG 20 HA 0.08 0.27 0.93 -0.75 4.34 4.86 1weqA11 ARG 20 HB2 0.02 0.04 -0.04 -0.04 1.90 1.89 1weqA11 ARG 20 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 1weqA11 ARG 20 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.65 1weqA11 ARG 20 HG3 -0.01 0.04 -0.04 -0.04 1.67 1.63 1weqA11 ARG 20 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 1weqA11 ARG 20 HD3 0.03 -0.12 0.14 -0.04 3.22 3.23 1weqA11 TYR 21 H 0.15 0.27 0.05 -0.55 8.29 8.22 1weqA11 TYR 21 HA 0.01 0.11 0.92 -0.75 4.56 4.84 1weqA11 TYR 21 HB2 0.05 -0.05 -0.06 -0.04 3.06 2.97 1weqA11 TYR 21 HB3 0.04 0.12 0.16 -0.04 2.98 3.26 1weqA11 TYR 21 HD2 0.07 -0.08 -0.22 -0.04 7.15 6.87 1weqA11 TYR 21 HE2 0.04 -0.08 0.02 -0.04 6.85 6.79 1weqA11 ARG 22 H -0.39 0.22 -0.06 -0.55 8.46 7.67 1weqA11 ARG 22 HA -0.02 0.16 0.74 -0.75 4.34 4.47 1weqA11 ARG 22 HB2 0.04 -0.03 -0.00 -0.04 1.90 1.87 1weqA11 ARG 22 HB3 -0.06 0.04 -0.19 -0.04 1.80 1.54 1weqA11 ARG 22 HG2 -0.19 -0.02 -0.03 -0.04 1.67 1.39 1weqA11 ARG 22 HG3 -0.16 -0.01 0.17 -0.04 1.67 1.63 1weqA11 ARG 22 HD2 -0.04 0.02 0.02 -0.04 3.22 3.17 1weqA11 ARG 22 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1weqA11 HIS 23 H 0.03 0.21 -0.08 -0.55 8.41 8.02 1weqA11 HIS 23 HA 0.01 0.11 0.89 -0.75 4.63 4.88 1weqA11 HIS 23 HB2 -0.41 -0.05 0.05 -0.04 3.26 2.81 1weqA11 HIS 23 HB3 -0.06 0.09 -0.07 -0.04 3.20 3.12 1weqA11 HIS 23 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 1weqA11 HIS 23 HE1 -0.18 0.01 -0.03 -0.04 7.75 7.51 1weqA11 CYS 24 H 0.21 0.09 -0.05 -0.55 8.50 8.20 1weqA11 CYS 24 HA 0.22 -0.04 0.53 -0.75 4.58 4.53 1weqA11 CYS 24 HB2 0.32 -0.00 0.08 -0.04 2.97 3.32 1weqA11 CYS 24 HB3 0.19 0.05 0.08 -0.04 2.97 3.24 1weqA11 ASP 25 H 0.20 0.10 0.12 -0.55 8.40 8.28 1weqA11 ASP 25 HA 0.18 0.27 0.86 -0.75 4.63 5.19 1weqA11 ASP 25 HB2 0.33 -0.03 0.18 -0.04 2.71 3.14 1weqA11 ASP 25 HB3 0.28 0.14 0.02 -0.04 2.70 3.09 1weqA11 ALA 26 H 0.15 0.02 -0.27 -0.55 8.40 7.76 1weqA11 ALA 26 HA 0.13 0.16 0.60 -0.75 4.34 4.48 1weqA11 ALA 26 HB3 0.07 0.01 -0.21 -0.04 1.41 1.24 1weqA11 PRO 27 HA 0.07 0.09 0.41 -0.51 4.44 4.50 1weqA11 PRO 27 HB2 0.06 0.04 -0.01 -0.04 2.28 2.32 1weqA11 PRO 27 HB3 0.07 0.01 0.08 -0.04 2.02 2.15 1weqA11 PRO 27 HG2 0.06 0.06 0.18 -0.04 2.03 2.28 1weqA11 PRO 27 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 1weqA11 PRO 27 HD2 0.07 0.16 0.23 -0.04 3.68 4.09 1weqA11 PRO 27 HD3 0.12 0.12 0.18 -0.04 3.65 4.02 1weqA11 ILE 28 H 0.06 0.32 0.06 -0.55 8.25 8.15 1weqA11 ILE 28 HA 0.04 0.18 0.85 -0.75 4.18 4.50 1weqA11 ILE 28 HB 0.05 0.01 0.06 -0.04 1.89 1.96 1weqA11 ILE 28 HG12 0.04 -0.10 -0.40 -0.04 1.49 1.00 1weqA11 ILE 28 HG13 0.04 -0.01 -0.08 -0.04 1.21 1.12 1weqA11 ILE 28 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 1weqA11 ILE 28 HD13 0.03 0.03 -0.02 -0.04 0.88 0.88 1weqA11 CYS 29 H 0.03 0.27 0.07 -0.55 8.50 8.32 1weqA11 CYS 29 HA 0.04 0.03 0.97 -0.75 4.58 4.87 1weqA11 CYS 29 HB2 0.03 0.06 -0.09 -0.04 2.97 2.92 1weqA11 CYS 29 HB3 -0.03 0.11 0.01 -0.04 2.97 3.01 1weqA11 LEU 30 H 0.04 0.02 0.13 -0.55 8.37 8.01 1weqA11 LEU 30 HA -0.02 0.28 0.77 -0.75 4.35 4.63 1weqA11 LEU 30 HB2 0.33 -0.08 0.00 -0.04 1.64 1.85 1weqA11 LEU 30 HB3 0.12 0.05 0.03 -0.04 1.64 1.79 1weqA11 LEU 30 HG 0.13 -0.04 -0.24 -0.04 1.64 1.45 1weqA11 LEU 30 HD13 0.24 -0.00 -0.10 -0.04 0.93 1.03 1weqA11 LEU 30 HD23 0.07 0.03 -0.11 -0.04 0.89 0.85 1weqA11 TYR 31 H -0.40 -0.07 0.08 -0.55 8.29 7.34 1weqA11 TYR 31 HA -0.89 0.05 0.42 -0.75 4.56 3.39 1weqA11 TYR 31 HB2 -1.54 -0.05 0.19 -0.04 3.06 1.62 1weqA11 TYR 31 HB3 -0.78 -0.06 0.19 -0.04 2.98 2.29 1weqA11 TYR 31 HD2 -1.20 -0.01 0.06 -0.04 7.15 5.96 1weqA11 TYR 31 HE2 -0.39 0.07 -0.00 -0.04 6.85 6.49 1weqA11 GLU 32 H -0.46 0.16 0.28 -0.55 8.60 8.03 1weqA11 GLU 32 HA -0.22 0.13 0.28 -0.75 4.29 3.72 1weqA11 GLU 32 HB2 -0.24 0.03 0.17 -0.04 2.09 2.01 1weqA11 GLU 32 HB3 -0.38 -0.08 0.07 -0.04 1.99 1.56 1weqA11 GLU 32 HG2 -0.16 -0.02 0.00 -0.04 2.34 2.13 1weqA11 GLU 32 HG3 -0.20 0.03 -0.16 -0.04 2.34 1.97 1weqA11 GLN 33 H -0.88 -0.07 -0.44 -0.55 8.47 6.54 1weqA11 GLN 33 HA -0.27 0.06 0.28 -0.75 4.36 3.67 1weqA11 GLN 33 HB2 -0.86 -0.06 0.04 -0.04 2.15 1.23 1weqA11 GLN 33 HB3 -0.12 -0.05 -0.01 -0.04 2.02 1.79 1weqA11 GLN 33 HG2 -0.04 -0.00 -0.06 -0.04 2.40 2.26 1weqA11 GLN 33 HG3 -0.11 0.03 -0.13 -0.04 2.39 2.13 1weqA11 GLN 33 HE21 -0.32 -0.04 -0.02 -0.04 6.97 6.55 1weqA11 GLN 33 HE22 -0.18 0.02 -0.03 -0.04 7.69 7.46 1weqA11 GLY 34 H -0.21 0.16 -0.19 -0.55 8.43 7.64 1weqA11 GLY 34 HA2 -0.07 -0.11 0.32 -0.51 4.01 3.63 1weqA11 GLY 34 HA3 -0.08 0.12 0.32 -0.51 4.01 3.85 1weqA11 ARG 35 H -0.01 0.12 0.06 -0.55 8.46 8.09 1weqA11 ARG 35 HA 0.01 0.14 0.44 -0.75 4.34 4.18 1weqA11 ARG 35 HB2 -0.02 -0.07 0.15 -0.04 1.90 1.92 1weqA11 ARG 35 HB3 -0.04 0.37 -0.32 -0.04 1.80 1.77 1weqA11 ARG 35 HG2 -0.07 -0.12 -0.28 -0.04 1.67 1.16 1weqA11 ARG 35 HG3 -0.06 -0.04 -0.34 -0.04 1.67 1.19 1weqA11 ARG 35 HD2 -0.06 0.18 -0.14 -0.04 3.22 3.15 1weqA11 ARG 35 HD3 -0.05 -0.05 -0.12 -0.04 3.22 2.95 1weqA11 ASP 36 H -0.02 0.23 0.09 -0.55 8.40 8.16 1weqA11 ASP 36 HA 0.06 0.04 0.43 -0.75 4.63 4.40 1weqA11 ASP 36 HB2 0.02 -0.02 0.27 -0.04 2.71 2.93 1weqA11 ASP 36 HB3 -0.06 0.21 0.27 -0.04 2.70 3.08 1weqA11 SER 37 H -0.39 0.53 -0.76 -0.55 8.46 7.29 1weqA11 SER 37 HA -0.03 0.18 0.92 -0.75 4.49 4.82 1weqA11 SER 37 HB2 -0.07 -0.06 -0.08 -0.04 3.95 3.70 1weqA11 SER 37 HB3 0.00 0.01 -0.08 -0.04 3.93 3.83 1weqA11 PHE 38 H 0.20 0.22 0.09 -0.55 8.34 8.29 1weqA11 PHE 38 HA 0.06 0.29 0.92 -0.75 4.62 5.13 1weqA11 PHE 38 HB2 -0.03 -0.06 -0.08 -0.04 3.15 2.94 1weqA11 PHE 38 HB3 -0.01 0.01 0.05 -0.04 3.06 3.07 1weqA11 PHE 38 HD2 -0.16 0.04 -0.47 -0.04 7.28 6.65 1weqA11 PHE 38 HE2 -0.80 -0.08 -0.29 -0.04 7.38 6.17 1weqA11 PHE 38 HZ -0.31 -0.02 -0.30 -0.04 7.32 6.64 1weqA11 GLU 39 H 0.22 0.62 0.06 -0.55 8.60 8.96 1weqA11 GLU 39 HA 0.10 0.18 0.92 -0.75 4.29 4.74 1weqA11 GLU 39 HB2 0.13 -0.09 -0.17 -0.04 2.09 1.91 1weqA11 GLU 39 HB3 0.08 0.08 -0.21 -0.04 1.99 1.90 1weqA11 GLU 39 HG2 0.13 -0.01 -0.06 -0.04 2.34 2.35 1weqA11 GLU 39 HG3 0.09 0.03 -0.02 -0.04 2.34 2.40 1weqA11 ASP 40 H 0.06 0.22 0.09 -0.55 8.40 8.23 1weqA11 ASP 40 HA 0.03 0.05 0.31 -0.75 4.63 4.27 1weqA11 ASP 40 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1weqA11 ASP 40 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1weqA11 GLU 41 H 0.04 -0.01 -0.65 -0.55 8.60 7.43 1weqA11 GLU 41 HA 0.00 0.19 0.89 -0.75 4.29 4.62 1weqA11 GLU 41 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 1weqA11 GLU 41 HB3 0.01 0.05 -0.12 -0.04 1.99 1.90 1weqA11 GLU 41 HG2 0.03 -0.10 0.04 -0.04 2.34 2.26 1weqA11 GLU 41 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 1weqA11 GLY 42 H -0.02 0.30 0.09 -0.55 8.43 8.26 1weqA11 GLY 42 HA2 -0.06 0.07 0.31 -0.51 4.01 3.82 1weqA11 GLY 42 HA3 -0.02 0.11 0.64 -0.51 4.01 4.23 1weqA11 ARG 43 H -0.25 0.21 0.16 -0.55 8.46 8.03 1weqA11 ARG 43 HA -0.25 0.18 0.49 -0.75 4.34 4.00 1weqA11 ARG 43 HB2 -0.72 -0.06 0.11 -0.04 1.90 1.19 1weqA11 ARG 43 HB3 -0.41 0.12 0.16 -0.04 1.80 1.63 1weqA11 ARG 43 HG2 -0.65 0.01 0.15 -0.04 1.67 1.15 1weqA11 ARG 43 HG3 -2.20 -0.04 -0.01 -0.04 1.67 -0.63 1weqA11 ARG 43 HD2 -0.88 0.02 0.01 -0.04 3.22 2.33 1weqA11 ARG 43 HD3 -1.03 -0.02 0.01 -0.04 3.22 2.14 1weqA11 TRP 44 H -0.30 0.12 -0.21 -0.55 7.97 7.03 1weqA11 TRP 44 HA -0.03 0.01 0.65 -0.75 4.62 4.50 1weqA11 TRP 44 HB2 -0.31 0.04 0.10 -0.04 3.23 3.03 1weqA11 TRP 44 HB3 -0.64 0.07 0.21 -0.04 3.23 2.83 1weqA11 TRP 44 HD1 -0.12 0.06 0.03 -0.04 7.22 7.15 1weqA11 TRP 44 HE1 0.08 0.08 0.01 -0.04 10.20 10.32 1weqA11 TRP 44 HE3 -0.22 0.00 0.04 -0.04 7.59 7.38 1weqA11 TRP 44 HZ2 0.05 0.10 -0.04 -0.04 7.44 7.51 1weqA11 TRP 44 HZ3 -0.10 -0.07 0.02 -0.04 7.13 6.94 1weqA11 TRP 44 HH2 -0.01 0.07 -0.05 -0.04 7.19 7.17 1weqA11 ARG 45 H 0.05 0.33 -0.81 -0.55 8.46 7.47 1weqA11 ARG 45 HA 0.16 -0.09 0.63 -0.75 4.34 4.29 1weqA11 ARG 45 HB2 0.00 0.05 -0.08 -0.04 1.90 1.83 1weqA11 ARG 45 HB3 0.02 0.06 -0.02 -0.04 1.80 1.83 1weqA11 ARG 45 HG2 -0.03 -0.05 0.10 -0.04 1.67 1.65 1weqA11 ARG 45 HG3 -0.04 -0.03 -0.28 -0.04 1.67 1.28 1weqA11 ARG 45 HD2 -0.03 -0.13 0.05 -0.04 3.22 3.07 1weqA11 ARG 45 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1weqA11 LEU 46 H -0.04 0.10 -0.07 -0.55 8.37 7.81 1weqA11 LEU 46 HA -1.17 0.03 0.23 -0.75 4.35 2.69 1weqA11 LEU 46 HB2 -1.28 -0.05 -0.11 -0.04 1.64 0.17 1weqA11 LEU 46 HB3 -0.32 0.01 0.02 -0.04 1.64 1.32 1weqA11 LEU 46 HG -0.37 0.05 -0.47 -0.04 1.64 0.81 1weqA11 LEU 46 HD13 -1.23 -0.04 -0.28 -0.04 0.93 -0.66 1weqA11 LEU 46 HD23 -0.17 0.00 -0.14 -0.04 0.89 0.55 1weqA11 ILE 47 H -0.40 0.59 0.23 -0.55 8.25 8.11 1weqA11 ILE 47 HA -0.04 0.17 0.91 -0.75 4.18 4.46 1weqA11 ILE 47 HB -0.31 0.05 0.02 -0.04 1.89 1.61 1weqA11 ILE 47 HG12 -0.04 0.06 -0.21 -0.04 1.49 1.25 1weqA11 ILE 47 HG13 -0.12 0.14 -0.29 -0.04 1.21 0.90 1weqA11 ILE 47 HG23 0.23 0.02 -0.23 -0.04 0.93 0.91 1weqA11 ILE 47 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.62 1weqA11 LEU 48 H 0.09 0.21 0.13 -0.55 8.37 8.25 1weqA11 LEU 48 HA 0.38 0.28 0.95 -0.75 4.35 5.20 1weqA11 LEU 48 HB2 0.08 -0.00 0.12 -0.04 1.64 1.79 1weqA11 LEU 48 HB3 0.10 0.02 -0.03 -0.04 1.64 1.69 1weqA11 LEU 48 HG 0.02 -0.13 -0.23 -0.04 1.64 1.25 1weqA11 LEU 48 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1weqA11 LEU 48 HD23 0.13 0.10 -0.13 -0.04 0.89 0.95 1weqA11 CYS 49 H 0.25 0.31 0.17 -0.55 8.50 8.68 1weqA11 CYS 49 HA -0.59 0.32 0.39 -0.75 4.58 3.95 1weqA11 CYS 49 HB2 -0.66 0.05 0.22 -0.04 2.97 2.54 1weqA11 CYS 49 HB3 -0.20 -0.26 0.25 -0.04 2.97 2.71 1weqA11 ALA 50 H -0.27 0.08 0.35 -0.55 8.40 8.02 1weqA11 ALA 50 HA -0.05 0.32 0.88 -0.75 4.34 4.74 1weqA11 ALA 50 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 1weqA11 THR 51 H -0.18 -0.06 0.17 -0.55 8.28 7.66 1weqA11 THR 51 HA -0.08 0.16 0.39 -0.75 4.39 4.10 1weqA11 THR 51 HB -0.17 -0.20 0.15 -0.04 4.32 4.06 1weqA11 THR 51 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.07 1weqA11 CYS 52 H -0.16 -0.24 -0.11 -0.55 8.50 7.44 1weqA11 CYS 52 HA -0.06 0.33 0.85 -0.75 4.58 4.94 1weqA11 CYS 52 HB2 -0.06 0.11 -0.04 -0.04 2.97 2.94 1weqA11 CYS 52 HB3 -0.09 0.03 -0.05 -0.04 2.97 2.81 1weqA11 GLY 53 H -0.13 -0.29 -0.13 -0.55 8.43 7.33 1weqA11 GLY 53 HA2 -0.04 0.16 0.17 -0.51 4.01 3.80 1weqA11 GLY 53 HA3 -0.03 0.24 0.43 -0.51 4.01 4.14 1weqA11 SER 54 H -0.06 -0.25 0.10 -0.55 8.46 7.70 1weqA11 SER 54 HA -0.13 0.31 0.90 -0.75 4.49 4.82 1weqA11 SER 54 HB2 -0.07 0.06 -0.19 -0.04 3.95 3.70 1weqA11 SER 54 HB3 -0.03 -0.11 0.01 -0.04 3.93 3.75 1weqA11 HIS 55 H 0.08 -0.19 0.20 -0.55 8.41 7.96 1weqA11 HIS 55 HA -0.24 0.18 0.53 -0.75 4.63 4.34 1weqA11 HIS 55 HB2 0.08 -0.16 0.15 -0.04 3.26 3.29 1weqA11 HIS 55 HB3 0.43 0.10 0.05 -0.04 3.20 3.73 1weqA11 HIS 55 HD2 -0.16 -0.09 0.02 -0.04 6.97 6.69 1weqA11 HIS 55 HE1 0.07 0.08 0.04 -0.04 7.75 7.89 1weqA11 GLY 56 H 0.52 0.25 0.12 -0.55 8.43 8.77 1weqA11 GLY 56 HA2 0.21 0.35 0.77 -0.51 4.01 4.82 1weqA11 GLY 56 HA3 0.17 0.08 0.21 -0.51 4.01 3.96 1weqA11 THR 57 H -0.31 0.66 0.20 -0.55 8.28 8.27 1weqA11 THR 57 HA 0.04 0.06 0.56 -0.75 4.39 4.30 1weqA11 THR 57 HB -0.01 -0.12 -0.29 -0.04 4.32 3.85 1weqA11 THR 57 HG23 -0.59 0.05 -0.19 -0.04 1.22 0.44 1weqA11 HIS 58 H 0.33 0.03 0.08 -0.55 8.41 8.30 1weqA11 HIS 58 HA 0.23 0.34 0.34 -0.75 4.63 4.79 1weqA11 HIS 58 HB2 0.27 -0.17 0.03 -0.04 3.26 3.36 1weqA11 HIS 58 HB3 0.41 -0.03 0.15 -0.04 3.20 3.69 1weqA11 HIS 58 HD2 -0.10 0.09 0.02 -0.04 6.97 6.93 1weqA11 HIS 58 HE1 -0.08 0.04 0.06 -0.04 7.75 7.73 1weqA11 ARG 59 H 0.10 0.30 0.32 -0.55 8.46 8.63 1weqA11 ARG 59 HA -0.15 0.14 0.49 -0.75 4.34 4.07 1weqA11 ARG 59 HB2 -0.08 0.09 0.27 -0.04 1.90 2.13 1weqA11 ARG 59 HB3 -0.17 -0.13 0.36 -0.04 1.80 1.82 1weqA11 ARG 59 HG2 -0.08 -0.02 -0.03 -0.04 1.67 1.49 1weqA11 ARG 59 HG3 -0.08 0.05 -0.01 -0.04 1.67 1.59 1weqA11 ARG 59 HD2 -0.11 -0.06 -0.49 -0.04 3.22 2.51 1weqA11 ARG 59 HD3 -0.07 0.13 -0.12 -0.04 3.22 3.11 1weqA11 ASP 60 H -0.22 0.25 0.12 -0.55 8.40 8.00 1weqA11 ASP 60 HA -0.11 0.17 0.30 -0.75 4.63 4.24 1weqA11 ASP 60 HB2 -0.51 0.02 0.08 -0.04 2.71 2.26 1weqA11 ASP 60 HB3 -0.46 -0.11 0.03 -0.04 2.70 2.12 1weqA11 CYS 61 H 0.21 -0.02 -0.35 -0.55 8.50 7.80 1weqA11 CYS 61 HA 0.16 0.12 0.45 -0.75 4.58 4.55 1weqA11 CYS 61 HB2 0.21 -0.14 0.12 -0.04 2.97 3.12 1weqA11 CYS 61 HB3 0.24 0.04 -0.05 -0.04 2.97 3.15 1weqA11 SER 62 H -0.04 0.31 -0.67 -0.55 8.46 7.52 1weqA11 SER 62 HA -0.01 0.03 0.58 -0.75 4.49 4.34 1weqA11 SER 62 HB2 -0.37 0.24 0.12 -0.04 3.95 3.91 1weqA11 SER 62 HB3 -0.25 -0.04 0.17 -0.04 3.93 3.78 1weqA11 SER 63 H 0.02 0.37 -0.80 -0.55 8.46 7.51 1weqA11 SER 63 HA 0.01 0.04 0.34 -0.75 4.49 4.12 1weqA11 SER 63 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.89 1weqA11 SER 63 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 1weqA11 LEU 64 H -0.03 0.08 -0.59 -0.55 8.37 7.28 1weqA11 LEU 64 HA 0.03 0.11 0.52 -0.75 4.35 4.26 1weqA11 LEU 64 HB2 -0.06 0.06 -0.10 -0.04 1.64 1.50 1weqA11 LEU 64 HB3 0.00 -0.18 0.11 -0.04 1.64 1.53 1weqA11 LEU 64 HG -0.09 0.15 -0.01 -0.04 1.64 1.65 1weqA11 LEU 64 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.65 1weqA11 LEU 64 HD23 0.21 -0.03 0.04 -0.04 0.89 1.07 1weqA11 ARG 65 H 0.01 0.05 0.12 -0.55 8.46 8.09 1weqA11 ARG 65 HA -0.01 0.25 0.63 -0.75 4.34 4.45 1weqA11 ARG 65 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1weqA11 ARG 65 HB3 -0.00 -0.10 0.01 -0.04 1.80 1.66 1weqA11 ARG 65 HG2 0.00 0.08 0.02 -0.04 1.67 1.72 1weqA11 ARG 65 HG3 0.02 0.02 -0.00 -0.04 1.67 1.67 1weqA11 ARG 65 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 1weqA11 ARG 65 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 1weqA11 PRO 66 HA -0.07 0.07 0.39 -0.51 4.44 4.33 1weqA11 PRO 66 HB2 -0.04 0.04 0.03 -0.04 2.28 2.28 1weqA11 PRO 66 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 1weqA11 PRO 66 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 1weqA11 PRO 66 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1weqA11 PRO 66 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1weqA11 PRO 66 HD3 -0.02 0.21 0.18 -0.04 3.65 3.99 1weqA11 ASN 67 H -0.02 0.02 -0.53 -0.55 8.53 7.45 1weqA11 ASN 67 HA -0.02 0.24 0.76 -0.75 4.76 4.99 1weqA11 ASN 67 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.87 1weqA11 ASN 67 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 1weqA11 ASN 67 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 1weqA11 ASN 67 HD22 -0.02 -0.03 -0.11 -0.04 7.74 7.54 1weqA11 SER 68 H -0.02 0.27 -0.23 -0.55 8.46 7.93 1weqA11 SER 68 HA 0.02 0.10 0.57 -0.75 4.49 4.42 1weqA11 SER 68 HB2 0.02 -0.13 0.09 -0.04 3.95 3.89 1weqA11 SER 68 HB3 0.00 0.11 0.01 -0.04 3.93 4.02 1weqA11 LYS 69 H 0.04 0.02 0.15 -0.55 8.42 8.08 1weqA11 LYS 69 HA 0.02 0.23 0.86 -0.75 4.32 4.68 1weqA11 LYS 69 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 1weqA11 LYS 69 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 1weqA11 LYS 69 HG2 0.01 0.15 -0.28 -0.04 1.46 1.30 1weqA11 LYS 69 HG3 0.01 0.02 -0.18 -0.04 1.46 1.26 1weqA11 LYS 69 HD2 0.00 0.01 -0.04 -0.04 1.69 1.61 1weqA11 LYS 69 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1weqA11 LYS 69 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1weqA11 LYS 69 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1weqA11 LYS 70 H 0.05 0.05 0.20 -0.55 8.42 8.16 1weqA11 LYS 70 HA 0.09 0.26 0.97 -0.75 4.32 4.88 1weqA11 LYS 70 HB2 0.01 0.01 0.01 -0.04 1.87 1.85 1weqA11 LYS 70 HB3 0.02 0.06 -0.04 -0.04 1.79 1.80 1weqA11 LYS 70 HG2 0.02 -0.03 0.09 -0.04 1.46 1.50 1weqA11 LYS 70 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1weqA11 LYS 70 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 1weqA11 LYS 70 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1weqA11 LYS 70 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1weqA11 LYS 70 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.78 1weqA11 TRP 71 H 0.23 0.29 0.10 -0.55 7.97 8.05 1weqA11 TRP 71 HA -0.01 0.21 0.94 -0.75 4.62 5.00 1weqA11 TRP 71 HB2 -0.00 0.05 -0.07 -0.04 3.23 3.17 1weqA11 TRP 71 HB3 -0.01 0.03 -0.11 -0.04 3.23 3.09 1weqA11 TRP 71 HD1 0.00 0.01 0.07 -0.04 7.22 7.26 1weqA11 TRP 71 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 1weqA11 TRP 71 HE3 -0.01 0.05 -0.66 -0.04 7.59 6.94 1weqA11 TRP 71 HZ2 0.05 -0.01 -0.14 -0.04 7.44 7.30 1weqA11 TRP 71 HZ3 0.01 0.07 -0.08 -0.04 7.13 7.10 1weqA11 TRP 71 HH2 0.12 -0.15 -0.35 -0.04 7.19 6.78 1weqA11 GLU 72 H -0.52 0.28 0.18 -0.55 8.60 8.00 1weqA11 GLU 72 HA -0.85 -0.10 1.07 -0.75 4.29 3.66 1weqA11 GLU 72 HB2 -0.30 0.12 0.07 -0.04 2.09 1.94 1weqA11 GLU 72 HB3 -0.36 -0.01 0.11 -0.04 1.99 1.69 1weqA11 GLU 72 HG2 -0.18 0.09 -0.02 -0.04 2.34 2.19 1weqA11 GLU 72 HG3 -0.25 -0.11 -0.21 -0.04 2.34 1.73 1weqA11 CYS 73 H -0.77 -0.04 0.22 -0.55 8.50 7.36 1weqA11 CYS 73 HA -0.32 0.26 0.58 -0.75 4.58 4.34 1weqA11 CYS 73 HB2 -0.90 0.06 0.19 -0.04 2.97 2.28 1weqA11 CYS 73 HB3 -0.61 -0.04 0.17 -0.04 2.97 2.45 1weqA11 ASN 74 H -0.13 0.19 0.17 -0.55 8.53 8.22 1weqA11 ASN 74 HA -0.04 0.12 0.39 -0.75 4.76 4.47 1weqA11 ASN 74 HB2 0.05 0.04 0.14 -0.04 2.88 3.07 1weqA11 ASN 74 HB3 -0.02 -0.05 0.07 -0.04 2.79 2.75 1weqA11 ASN 74 HD21 -0.01 0.04 -0.34 -0.04 7.03 6.68 1weqA11 ASN 74 HD22 0.01 -0.09 -0.56 -0.04 7.74 7.06 1weqA11 GLU 75 H -0.24 -0.01 -0.05 -0.55 8.60 7.75 1weqA11 GLU 75 HA -0.06 0.12 0.32 -0.75 4.29 3.92 1weqA11 GLU 75 HB2 -0.05 -0.00 0.09 -0.04 2.09 2.09 1weqA11 GLU 75 HB3 -0.20 -0.18 0.04 -0.04 1.99 1.60 1weqA11 GLU 75 HG2 -0.04 0.09 0.00 -0.04 2.34 2.35 1weqA11 GLU 75 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1weqA11 CYS 76 H -0.22 -0.16 -0.53 -0.55 8.50 7.03 1weqA11 CYS 76 HA -0.11 0.11 0.53 -0.75 4.58 4.36 1weqA11 CYS 76 HB2 -0.26 -0.05 0.13 -0.04 2.97 2.75 1weqA11 CYS 76 HB3 -0.16 0.03 0.01 -0.04 2.97 2.81 1weqA11 LEU 77 H -0.16 0.44 0.05 -0.55 8.37 8.16 1weqA11 LEU 77 HA -0.08 -0.04 0.37 -0.75 4.35 3.85 1weqA11 LEU 77 HB2 -0.05 0.06 0.18 -0.04 1.64 1.79 1weqA11 LEU 77 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.58 1weqA11 LEU 77 HG -0.16 0.05 -0.18 -0.04 1.64 1.31 1weqA11 LEU 77 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 1weqA11 LEU 77 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1weqA11 PRO 78 HA -0.03 0.14 0.40 -0.51 4.44 4.44 1weqA11 PRO 78 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.34 1weqA11 PRO 78 HB3 -0.02 0.01 0.14 -0.04 2.02 2.12 1weqA11 PRO 78 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 1weqA11 PRO 78 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 1weqA11 PRO 78 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 1weqA11 PRO 78 HD3 -0.04 0.11 0.20 -0.04 3.65 3.88 1weqA11 ALA 79 H -0.02 -0.00 -0.95 -0.55 8.40 6.88 1weqA11 ALA 79 HA -0.00 0.15 0.82 -0.75 4.34 4.56 1weqA11 ALA 79 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1weqA11 SER 80 H 0.00 0.21 0.16 -0.55 8.46 8.30 1weqA11 SER 80 HA 0.00 0.09 0.56 -0.75 4.49 4.39 1weqA11 SER 80 HB2 -0.01 0.12 -0.33 -0.04 3.95 3.69 1weqA11 SER 80 HB3 0.00 0.05 -0.08 -0.04 3.93 3.85 1weqA11 GLY 81 H 0.01 0.08 0.03 -0.55 8.43 8.00 1weqA11 GLY 81 HA2 0.01 0.23 0.81 -0.51 4.01 4.55 1weqA11 GLY 81 HA3 0.01 -0.01 0.26 -0.51 4.01 3.77 1weqA11 PRO 82 HA 0.01 0.12 0.44 -0.51 4.44 4.49 1weqA11 PRO 82 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1weqA11 PRO 82 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1weqA11 PRO 82 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 1weqA11 PRO 82 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1weqA11 PRO 82 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 1weqA11 PRO 82 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1weqA11 SER 83 H 0.00 0.17 -0.02 -0.55 8.46 8.06 1weqA11 SER 83 HA -0.00 0.18 0.78 -0.75 4.49 4.69 1weqA11 SER 83 HB2 0.00 -0.01 -0.19 -0.04 3.95 3.71 1weqA11 SER 83 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.82 1weqA11 SER 84 H -0.01 0.20 0.02 -0.55 8.46 8.13 1weqA11 SER 84 HA -0.01 -0.02 0.35 -0.75 4.49 4.06 1weqA11 SER 84 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1weqA11 SER 84 HB3 -0.03 0.02 0.14 -0.04 3.93 4.03 1weqA11 GLY 85 H -0.02 0.14 0.20 -0.55 8.43 8.20 1weqA11 GLY 85 HA2 -0.06 0.15 0.31 -0.51 4.01 3.90 1weqA11 GLY 85 HA3 -0.04 0.03 0.21 -0.51 4.01 3.71