============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 9.255 15.440 40.049 -99.200 -91.000 TYR 4 0.840 16.843 15.321 37.452 -99.200 -91.000 TRP 17 1.040 19.916 18.826 34.427 -99.200 -91.000 TRP6 17 1.020 20.894 20.862 35.103 -99.200 -91.000 PHE 41 1.000 25.821 1.939 55.602 -99.200 -91.000 PHE 74 1.000 24.319 19.712 42.156 -99.200 -91.000 TYR 75 0.840 23.239 30.126 38.171 -99.200 -91.000 PHE 81 1.000 22.373 14.201 40.427 -99.200 -91.000 TYR 91 0.840 12.388 5.230 43.890 -99.200 -91.000 HIS 93 0.900 11.806 11.775 44.422 -99.200 -91.000 HIS 95 0.900 12.806 22.787 41.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nlqE1 GLU 4 HA 0.12 -0.02 0.22 -0.75 4.29 3.85 1nlqE1 GLU 4 HB2 0.11 0.10 0.18 -0.04 2.09 2.44 1nlqE1 GLU 4 HB3 0.09 -0.12 0.19 -0.04 1.99 2.11 1nlqE1 GLU 4 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 1nlqE1 GLU 4 HG3 0.05 -0.03 -0.17 -0.04 2.34 2.14 1nlqE1 SER 5 H 0.16 0.39 0.31 -0.55 8.46 8.77 1nlqE1 SER 5 HA 0.14 0.07 0.70 -0.75 4.49 4.65 1nlqE1 SER 5 HB2 0.12 0.15 -0.07 -0.04 3.95 4.11 1nlqE1 SER 5 HB3 0.16 -0.09 -0.08 -0.04 3.93 3.88 1nlqE1 PHE 6 H 0.27 0.12 0.19 -0.55 8.34 8.38 1nlqE1 PHE 6 HA 0.15 0.14 0.67 -0.75 4.62 4.82 1nlqE1 PHE 6 HB2 0.05 -0.00 0.16 -0.04 3.15 3.31 1nlqE1 PHE 6 HB3 0.05 -0.03 0.14 -0.04 3.06 3.18 1nlqE1 PHE 6 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.27 1nlqE1 PHE 6 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1nlqE1 PHE 6 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 1nlqE1 TYR 7 H -0.49 0.81 0.30 -0.55 8.29 8.36 1nlqE1 TYR 7 HA -0.22 0.16 0.88 -0.75 4.56 4.63 1nlqE1 TYR 7 HB2 -0.20 0.01 -0.22 -0.04 3.06 2.60 1nlqE1 TYR 7 HB3 -0.32 -0.15 -0.22 -0.04 2.98 2.25 1nlqE1 TYR 7 HD2 -0.16 -0.00 -0.21 -0.04 7.15 6.74 1nlqE1 TYR 7 HE2 -0.09 0.00 -0.16 -0.04 6.85 6.56 1nlqE1 GLY 8 H -0.52 0.24 0.04 -0.55 8.43 7.65 1nlqE1 GLY 8 HA2 -0.35 0.41 0.96 -0.51 4.01 4.53 1nlqE1 GLY 8 HA3 -0.12 -0.03 0.32 -0.51 4.01 3.67 1nlqE1 VAL 9 H -0.36 0.50 0.29 -0.55 8.24 8.13 1nlqE1 VAL 9 HA -0.14 0.20 1.00 -0.75 4.13 4.43 1nlqE1 VAL 9 HB -0.09 0.07 -0.00 -0.04 2.12 2.05 1nlqE1 VAL 9 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.27 1nlqE1 VAL 9 HG23 -0.21 -0.00 -0.10 -0.04 0.95 0.60 1nlqE1 THR 10 H -0.01 0.21 0.19 -0.55 8.28 8.11 1nlqE1 THR 10 HA 0.03 0.30 1.15 -0.75 4.39 5.12 1nlqE1 THR 10 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1nlqE1 THR 10 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 1nlqE1 LEU 11 H -0.08 0.63 0.37 -0.55 8.37 8.75 1nlqE1 LEU 11 HA -0.01 0.38 1.02 -0.75 4.35 4.98 1nlqE1 LEU 11 HB2 -0.05 -0.09 0.04 -0.04 1.64 1.49 1nlqE1 LEU 11 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 1nlqE1 LEU 11 HG -0.03 -0.05 -0.34 -0.04 1.64 1.18 1nlqE1 LEU 11 HD13 0.03 -0.02 -0.30 -0.04 0.93 0.61 1nlqE1 LEU 11 HD23 0.04 0.04 -0.36 -0.04 0.89 0.57 1nlqE1 THR 12 H -0.01 0.69 0.04 -0.55 8.28 8.46 1nlqE1 THR 12 HA -0.04 0.20 0.70 -0.75 4.39 4.51 1nlqE1 THR 12 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 1nlqE1 THR 12 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.97 1nlqE1 ALA 13 H -0.01 0.42 0.20 -0.55 8.40 8.46 1nlqE1 ALA 13 HA -0.00 0.18 0.44 -0.75 4.34 4.21 1nlqE1 ALA 13 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.50 1nlqE1 GLU 14 H -0.00 0.04 -0.11 -0.55 8.60 7.98 1nlqE1 GLU 14 HA 0.00 0.13 0.45 -0.75 4.29 4.11 1nlqE1 GLU 14 HB2 0.00 -0.03 0.00 -0.04 2.09 2.02 1nlqE1 GLU 14 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1nlqE1 GLU 14 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1nlqE1 GLU 14 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1nlqE1 SER 15 H 0.00 0.03 -0.65 -0.55 8.46 7.30 1nlqE1 SER 15 HA 0.01 0.14 0.64 -0.75 4.49 4.53 1nlqE1 SER 15 HB2 0.01 0.04 -0.16 -0.04 3.95 3.80 1nlqE1 SER 15 HB3 0.01 -0.07 0.16 -0.04 3.93 3.99 1nlqE1 ASP 16 H 0.01 0.19 0.02 -0.55 8.40 8.07 1nlqE1 ASP 16 HA 0.01 0.03 0.73 -0.75 4.63 4.65 1nlqE1 ASP 16 HB2 0.01 -0.01 0.27 -0.04 2.71 2.94 1nlqE1 ASP 16 HB3 0.00 0.14 0.15 -0.04 2.70 2.95 1nlqE1 SER 17 H 0.02 0.17 -0.16 -0.55 8.46 7.95 1nlqE1 SER 17 HA 0.06 0.39 1.10 -0.75 4.49 5.28 1nlqE1 SER 17 HB2 0.02 0.00 -0.21 -0.04 3.95 3.72 1nlqE1 SER 17 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 1nlqE1 VAL 18 H 0.11 0.62 0.36 -0.55 8.24 8.79 1nlqE1 VAL 18 HA 0.08 0.14 0.81 -0.75 4.13 4.40 1nlqE1 VAL 18 HB 0.08 0.07 -0.14 -0.04 2.12 2.09 1nlqE1 VAL 18 HG13 0.25 -0.00 -0.10 -0.04 0.97 1.08 1nlqE1 VAL 18 HG23 0.15 0.01 -0.01 -0.04 0.95 1.07 1nlqE1 THR 19 H 0.11 0.22 0.19 -0.55 8.28 8.25 1nlqE1 THR 19 HA 0.06 0.29 1.21 -0.75 4.39 5.19 1nlqE1 THR 19 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1nlqE1 THR 19 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 1nlqE1 TRP 20 H 0.15 0.86 0.36 -0.55 7.97 8.79 1nlqE1 TRP 20 HA 0.03 0.14 0.88 -0.75 4.62 4.92 1nlqE1 TRP 20 HB2 -0.02 -0.00 -0.04 -0.04 3.23 3.13 1nlqE1 TRP 20 HB3 -0.14 -0.01 0.23 -0.04 3.23 3.27 1nlqE1 TRP 20 HD1 0.02 0.04 -0.04 -0.04 7.22 7.20 1nlqE1 TRP 20 HE1 -0.04 0.02 -0.10 -0.04 10.20 10.04 1nlqE1 TRP 20 HE3 -0.13 -0.04 0.03 -0.04 7.59 7.42 1nlqE1 TRP 20 HZ2 -0.03 -0.01 -0.18 -0.04 7.44 7.18 1nlqE1 TRP 20 HZ3 -0.01 0.07 0.02 -0.04 7.13 7.17 1nlqE1 TRP 20 HH2 -0.03 -0.01 -0.31 -0.04 7.19 6.80 1nlqE1 ASP 21 H -0.29 0.26 -0.03 -0.55 8.40 7.79 1nlqE1 ASP 21 HA -0.45 0.08 0.78 -0.75 4.63 4.28 1nlqE1 ASP 21 HB2 -0.13 -0.05 -0.21 -0.04 2.71 2.28 1nlqE1 ASP 21 HB3 -0.15 0.02 0.12 -0.04 2.70 2.65 1nlqE1 VAL 22 H -0.89 0.12 -0.09 -0.55 8.24 6.83 1nlqE1 VAL 22 HA -0.32 0.17 0.46 -0.75 4.13 3.69 1nlqE1 VAL 22 HB -0.23 0.10 0.24 -0.04 2.12 2.19 1nlqE1 VAL 22 HG13 -0.74 -0.00 -0.08 -0.04 0.97 0.10 1nlqE1 VAL 22 HG23 -0.46 0.01 -0.27 -0.04 0.95 0.19 1nlqE1 ALA 27 HA -0.12 -0.09 0.04 -0.75 4.34 3.41 1nlqE1 ALA 27 HB3 -0.10 -0.01 0.39 -0.04 1.41 1.64 1nlqE1 ARG 28 H -0.04 0.16 0.13 -0.55 8.46 8.15 1nlqE1 ARG 28 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 1nlqE1 ARG 28 HB2 -0.02 0.01 0.15 -0.04 1.90 1.99 1nlqE1 ARG 28 HB3 -0.01 0.03 0.16 -0.04 1.80 1.93 1nlqE1 ARG 28 HG2 0.00 0.00 -0.02 -0.04 1.67 1.62 1nlqE1 ARG 28 HG3 0.01 0.03 -0.31 -0.04 1.67 1.35 1nlqE1 ARG 28 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.19 1nlqE1 ARG 28 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 1nlqE1 GLY 29 H -0.12 0.14 0.21 -0.55 8.43 8.11 1nlqE1 GLY 29 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1nlqE1 GLY 29 HA3 0.06 0.05 0.48 -0.51 4.01 4.09 1nlqE1 GLN 30 H -0.06 0.41 -0.55 -0.55 8.47 7.72 1nlqE1 GLN 30 HA 0.13 0.08 0.42 -0.75 4.36 4.24 1nlqE1 GLN 30 HB2 0.05 0.04 -0.09 -0.04 2.15 2.12 1nlqE1 GLN 30 HB3 0.01 0.12 0.08 -0.04 2.02 2.19 1nlqE1 GLN 30 HG2 0.24 -0.08 -0.16 -0.04 2.40 2.36 1nlqE1 GLN 30 HG3 0.47 -0.00 -0.15 -0.04 2.39 2.66 1nlqE1 GLN 30 HE21 0.23 0.03 -0.07 -0.04 6.97 7.12 1nlqE1 GLN 30 HE22 0.75 -0.03 -0.11 -0.04 7.69 8.25 1nlqE1 LYS 31 H 0.20 0.32 0.27 -0.55 8.42 8.66 1nlqE1 LYS 31 HA 0.26 0.22 0.97 -0.75 4.32 5.02 1nlqE1 LYS 31 HB2 0.17 -0.04 -0.15 -0.04 1.87 1.81 1nlqE1 LYS 31 HB3 0.49 -0.04 -0.11 -0.04 1.79 2.10 1nlqE1 LYS 31 HG2 0.20 0.37 0.21 -0.04 1.46 2.21 1nlqE1 LYS 31 HG3 0.09 -0.10 0.01 -0.04 1.46 1.42 1nlqE1 LYS 31 HD2 0.22 -0.03 -0.08 -0.04 1.69 1.76 1nlqE1 LYS 31 HD3 0.11 0.01 -0.05 -0.04 1.68 1.72 1nlqE1 LYS 31 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.84 1nlqE1 LYS 31 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.82 1nlqE1 LEU 32 H -0.15 0.59 0.30 -0.55 8.37 8.56 1nlqE1 LEU 32 HA -0.57 0.22 0.98 -0.75 4.35 4.22 1nlqE1 LEU 32 HB2 -2.89 -0.02 0.00 -0.04 1.64 -1.31 1nlqE1 LEU 32 HB3 -0.77 -0.01 0.16 -0.04 1.64 0.97 1nlqE1 LEU 32 HG -0.51 -0.00 -0.40 -0.04 1.64 0.69 1nlqE1 LEU 32 HD13 -1.28 0.03 -0.15 -0.04 0.93 -0.52 1nlqE1 LEU 32 HD23 -0.98 -0.01 -0.14 -0.04 0.89 -0.28 1nlqE1 VAL 33 H -0.45 0.71 0.37 -0.55 8.24 8.31 1nlqE1 VAL 33 HA -0.19 0.26 1.01 -0.75 4.13 4.45 1nlqE1 VAL 33 HB -0.87 -0.07 0.15 -0.04 2.12 1.29 1nlqE1 VAL 33 HG13 -0.09 0.00 -0.24 -0.04 0.97 0.60 1nlqE1 VAL 33 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.62 1nlqE1 ILE 34 H -0.06 0.78 0.24 -0.55 8.25 8.65 1nlqE1 ILE 34 HA -0.08 0.13 0.91 -0.75 4.18 4.39 1nlqE1 ILE 34 HB 0.11 -0.03 0.11 -0.04 1.89 2.03 1nlqE1 ILE 34 HG12 0.27 0.03 -0.26 -0.04 1.49 1.48 1nlqE1 ILE 34 HG13 0.20 -0.02 -0.16 -0.04 1.21 1.19 1nlqE1 ILE 34 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1nlqE1 ILE 34 HD13 -0.22 0.02 -0.28 -0.04 0.88 0.35 1nlqE1 LYS 35 H 0.01 0.50 0.48 -0.55 8.42 8.85 1nlqE1 LYS 35 HA 0.03 0.05 0.77 -0.75 4.32 4.41 1nlqE1 LYS 35 HB2 0.11 0.04 0.05 -0.04 1.87 2.04 1nlqE1 LYS 35 HB3 0.09 -0.01 -0.03 -0.04 1.79 1.80 1nlqE1 LYS 35 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 1nlqE1 LYS 35 HG3 0.18 0.00 -0.05 -0.04 1.46 1.55 1nlqE1 LYS 35 HD2 0.07 0.01 -0.01 -0.04 1.69 1.71 1nlqE1 LYS 35 HD3 0.04 -0.00 -0.06 -0.04 1.68 1.61 1nlqE1 LYS 35 HE2 0.17 -0.01 -0.11 -0.04 2.99 3.00 1nlqE1 LYS 35 HE3 0.18 -0.01 -0.07 -0.04 2.99 3.06 1nlqE1 GLN 36 H 0.07 0.48 0.32 -0.55 8.47 8.79 1nlqE1 GLN 36 HA 0.06 0.30 1.00 -0.75 4.36 4.97 1nlqE1 GLN 36 HB2 0.11 0.06 -0.16 -0.04 2.15 2.13 1nlqE1 GLN 36 HB3 0.26 -0.08 0.03 -0.04 2.02 2.18 1nlqE1 GLN 36 HG2 0.22 -0.06 -0.33 -0.04 2.40 2.19 1nlqE1 GLN 36 HG3 0.11 0.12 0.00 -0.04 2.39 2.57 1nlqE1 GLN 36 HE21 0.04 -0.00 -0.08 -0.04 6.97 6.89 1nlqE1 GLN 36 HE22 0.48 -0.03 -0.11 -0.04 7.69 7.99 1nlqE1 ILE 37 H 0.04 0.66 0.34 -0.55 8.25 8.74 1nlqE1 ILE 37 HA -0.09 0.36 1.03 -0.75 4.18 4.72 1nlqE1 ILE 37 HB -0.01 -0.04 0.13 -0.04 1.89 1.93 1nlqE1 ILE 37 HG12 -0.13 0.03 -0.04 -0.04 1.49 1.31 1nlqE1 ILE 37 HG13 -0.03 -0.06 -0.41 -0.04 1.21 0.67 1nlqE1 ILE 37 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 1nlqE1 ILE 37 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.64 1nlqE1 LEU 38 H -0.02 0.67 0.33 -0.55 8.37 8.80 1nlqE1 LEU 38 HA 0.06 0.21 1.11 -0.75 4.35 4.98 1nlqE1 LEU 38 HB2 0.21 -0.02 -0.08 -0.04 1.64 1.72 1nlqE1 LEU 38 HB3 0.32 -0.04 0.09 -0.04 1.64 1.97 1nlqE1 LEU 38 HG 0.27 0.06 -0.32 -0.04 1.64 1.60 1nlqE1 LEU 38 HD13 0.11 0.04 -0.01 -0.04 0.93 1.03 1nlqE1 LEU 38 HD23 0.25 -0.02 -0.09 -0.04 0.89 1.00 1nlqE1 LEU 39 H 0.03 0.73 0.38 -0.55 8.37 8.97 1nlqE1 LEU 39 HA -0.13 0.06 0.80 -0.75 4.35 4.33 1nlqE1 LEU 39 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 1nlqE1 LEU 39 HB3 -0.00 0.02 0.23 -0.04 1.64 1.84 1nlqE1 LEU 39 HG -0.03 0.20 -0.17 -0.04 1.64 1.59 1nlqE1 LEU 39 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1nlqE1 LEU 39 HD23 -0.02 -0.04 -0.13 -0.04 0.89 0.66 1nlqE1 GLY 40 H -0.26 0.70 0.33 -0.55 8.43 8.65 1nlqE1 GLY 40 HA2 0.21 0.02 0.36 -0.51 4.01 4.09 1nlqE1 GLY 40 HA3 -0.07 0.00 0.34 -0.51 4.01 3.77 1nlqE1 ALA 41 H 0.12 0.12 0.18 -0.55 8.40 8.26 1nlqE1 ALA 41 HA 0.03 0.13 0.40 -0.75 4.34 4.14 1nlqE1 ALA 41 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1nlqE1 GLU 42 H 0.03 -0.01 -0.23 -0.55 8.60 7.85 1nlqE1 GLU 42 HA 0.01 0.14 0.51 -0.75 4.29 4.20 1nlqE1 GLU 42 HB2 0.01 0.04 -0.05 -0.04 2.09 2.05 1nlqE1 GLU 42 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1nlqE1 GLU 42 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1nlqE1 GLU 42 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 1nlqE1 ALA 43 H -0.01 0.28 -0.47 -0.55 8.40 7.65 1nlqE1 ALA 43 HA -0.03 0.15 0.35 -0.75 4.34 4.06 1nlqE1 ALA 43 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.27 1nlqE1 LYS 44 H -0.02 0.04 0.18 -0.55 8.42 8.06 1nlqE1 LYS 44 HA -0.02 0.07 0.47 -0.75 4.32 4.09 1nlqE1 LYS 44 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.97 1nlqE1 LYS 44 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.73 1nlqE1 LYS 44 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1nlqE1 LYS 44 HG3 -0.02 0.14 -0.02 -0.04 1.46 1.52 1nlqE1 LYS 44 HD2 -0.01 0.02 0.10 -0.04 1.69 1.76 1nlqE1 LYS 44 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1nlqE1 LYS 44 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1nlqE1 LYS 44 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 1nlqE1 GLU 45 H -0.02 0.11 0.19 -0.55 8.60 8.33 1nlqE1 GLU 45 HA -0.04 0.01 0.39 -0.75 4.29 3.89 1nlqE1 GLU 45 HB2 -0.02 0.04 0.14 -0.04 2.09 2.20 1nlqE1 GLU 45 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1nlqE1 GLU 45 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.22 1nlqE1 GLU 45 HG3 -0.05 0.07 -0.12 -0.04 2.34 2.19 1nlqE1 ASN 46 H -0.09 0.43 0.23 -0.55 8.53 8.55 1nlqE1 ASN 46 HA -0.19 0.05 0.28 -0.75 4.76 4.15 1nlqE1 ASN 46 HB2 -0.07 -0.07 -0.35 -0.04 2.88 2.35 1nlqE1 ASN 46 HB3 -0.08 0.06 0.08 -0.04 2.79 2.81 1nlqE1 ASN 46 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.92 1nlqE1 ASN 46 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1nlqE1 GLU 47 H -0.09 0.41 -0.43 -0.55 8.60 7.94 1nlqE1 GLU 47 HA -0.05 0.10 0.75 -0.75 4.29 4.33 1nlqE1 GLU 47 HB2 -0.03 0.02 -0.04 -0.04 2.09 2.00 1nlqE1 GLU 47 HB3 -0.03 0.03 0.10 -0.04 1.99 2.04 1nlqE1 GLU 47 HG2 0.03 0.18 -0.26 -0.04 2.34 2.25 1nlqE1 GLU 47 HG3 0.01 0.01 0.03 -0.04 2.34 2.36 1nlqE1 PHE 48 H 0.10 0.14 0.14 -0.55 8.34 8.16 1nlqE1 PHE 48 HA -0.01 0.25 0.60 -0.75 4.62 4.71 1nlqE1 PHE 48 HB2 -0.00 -0.04 0.13 -0.04 3.15 3.19 1nlqE1 PHE 48 HB3 -0.00 -0.01 -0.10 -0.04 3.06 2.90 1nlqE1 PHE 48 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.24 1nlqE1 PHE 48 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1nlqE1 PHE 48 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.21 1nlqE1 ASN 49 H 0.16 0.75 0.33 -0.55 8.53 9.22 1nlqE1 ASN 49 HA 0.05 0.37 0.83 -0.75 4.76 5.26 1nlqE1 ASN 49 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1nlqE1 ASN 49 HB3 -0.00 -0.03 -0.07 -0.04 2.79 2.65 1nlqE1 ASN 49 HD21 -0.01 -0.16 -0.07 -0.04 7.03 6.75 1nlqE1 ASN 49 HD22 -0.00 0.31 -0.26 -0.04 7.74 7.75 1nlqE1 VAL 50 H 0.03 0.53 0.25 -0.55 8.24 8.50 1nlqE1 VAL 50 HA 0.03 0.37 1.16 -0.75 4.13 4.94 1nlqE1 VAL 50 HB 0.01 -0.09 0.08 -0.04 2.12 2.08 1nlqE1 VAL 50 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1nlqE1 VAL 50 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 1nlqE1 VAL 51 H 0.03 0.55 0.32 -0.55 8.24 8.59 1nlqE1 VAL 51 HA 0.04 0.33 1.06 -0.75 4.13 4.80 1nlqE1 VAL 51 HB 0.03 -0.08 0.07 -0.04 2.12 2.11 1nlqE1 VAL 51 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1nlqE1 VAL 51 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.66 1nlqE1 GLU 52 H 0.05 0.80 0.40 -0.55 8.60 9.30 1nlqE1 GLU 52 HA 0.05 0.11 0.91 -0.75 4.29 4.60 1nlqE1 GLU 52 HB2 0.02 -0.03 -0.10 -0.04 2.09 1.94 1nlqE1 GLU 52 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 1nlqE1 GLU 52 HG2 -0.00 0.08 -0.45 -0.04 2.34 1.94 1nlqE1 GLU 52 HG3 0.01 -0.05 -0.28 -0.04 2.34 1.98 1nlqE1 VAL 53 H 0.05 0.66 0.31 -0.55 8.24 8.71 1nlqE1 VAL 53 HA -0.15 0.33 1.08 -0.75 4.13 4.64 1nlqE1 VAL 53 HB 0.17 -0.06 -0.02 -0.04 2.12 2.16 1nlqE1 VAL 53 HG13 0.13 0.06 -0.06 -0.04 0.97 1.06 1nlqE1 VAL 53 HG23 -0.62 -0.00 -0.14 -0.04 0.95 0.15 1nlqE1 ASN 54 H -0.28 0.52 0.33 -0.55 8.53 8.55 1nlqE1 ASN 54 HA -0.06 0.25 1.07 -0.75 4.76 5.27 1nlqE1 ASN 54 HB2 -0.06 0.00 -0.11 -0.04 2.88 2.67 1nlqE1 ASN 54 HB3 -0.11 -0.06 0.18 -0.04 2.79 2.75 1nlqE1 ASN 54 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 1nlqE1 ASN 54 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 1nlqE1 THR 55 H -0.03 0.78 0.20 -0.55 8.28 8.68 1nlqE1 THR 55 HA -0.07 0.30 1.01 -0.75 4.39 4.88 1nlqE1 THR 55 HB 0.07 0.03 0.12 -0.04 4.32 4.50 1nlqE1 THR 55 HG23 0.09 -0.05 -0.05 -0.04 1.22 1.17 1nlqE1 PRO 56 HA -0.01 0.05 0.41 -0.51 4.44 4.38 1nlqE1 PRO 56 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 1nlqE1 PRO 56 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1nlqE1 PRO 56 HG2 -0.04 0.05 0.03 -0.04 2.03 2.04 1nlqE1 PRO 56 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1nlqE1 PRO 56 HD2 -0.04 0.20 0.20 -0.04 3.68 4.00 1nlqE1 PRO 56 HD3 -0.06 0.23 -0.13 -0.04 3.65 3.65 1nlqE1 LYS 57 H 0.00 0.13 -0.09 -0.55 8.42 7.91 1nlqE1 LYS 57 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1nlqE1 LYS 57 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 1nlqE1 LYS 57 HB3 0.04 -0.03 0.08 -0.04 1.79 1.84 1nlqE1 LYS 57 HG2 0.05 0.03 -0.33 -0.04 1.46 1.16 1nlqE1 LYS 57 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1nlqE1 LYS 57 HD2 0.02 0.04 0.14 -0.04 1.69 1.84 1nlqE1 LYS 57 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1nlqE1 LYS 57 HE2 0.07 -0.07 -0.03 -0.04 2.99 2.92 1nlqE1 LYS 57 HE3 0.04 -0.09 0.03 -0.04 2.99 2.93 1nlqE1 ASP 58 H 0.04 0.23 -0.32 -0.55 8.40 7.80 1nlqE1 ASP 58 HA 0.03 0.22 0.92 -0.75 4.63 5.05 1nlqE1 ASP 58 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 1nlqE1 ASP 58 HB3 0.05 0.01 0.11 -0.04 2.70 2.84 1nlqE1 SER 59 H 0.02 0.44 -0.26 -0.55 8.46 8.12 1nlqE1 SER 59 HA 0.01 -0.02 0.33 -0.75 4.49 4.05 1nlqE1 SER 59 HB2 0.01 0.10 -0.05 -0.04 3.95 3.97 1nlqE1 SER 59 HB3 0.01 -0.06 0.15 -0.04 3.93 3.99 1nlqE1 VAL 60 H 0.02 0.27 -0.09 -0.55 8.24 7.89 1nlqE1 VAL 60 HA 0.02 0.13 0.68 -0.75 4.13 4.20 1nlqE1 VAL 60 HB 0.06 -0.08 -0.10 -0.04 2.12 1.96 1nlqE1 VAL 60 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1nlqE1 VAL 60 HG23 0.03 0.12 -0.22 -0.04 0.95 0.84 1nlqE1 GLN 61 H 0.01 0.31 0.06 -0.55 8.47 8.30 1nlqE1 GLN 61 HA -0.01 0.30 0.89 -0.75 4.36 4.79 1nlqE1 GLN 61 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.04 1nlqE1 GLN 61 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 1nlqE1 GLN 61 HG2 -0.00 -0.02 -0.18 -0.04 2.40 2.16 1nlqE1 GLN 61 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.29 1nlqE1 GLN 61 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1nlqE1 GLN 61 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 1nlqE1 ILE 62 H 0.02 0.56 0.25 -0.55 8.25 8.53 1nlqE1 ILE 62 HA 0.01 0.13 0.73 -0.75 4.18 4.31 1nlqE1 ILE 62 HB 0.02 -0.00 -0.35 -0.04 1.89 1.52 1nlqE1 ILE 62 HG12 0.02 0.20 0.01 -0.04 1.49 1.68 1nlqE1 ILE 62 HG13 0.01 -0.02 0.13 -0.04 1.21 1.29 1nlqE1 ILE 62 HG23 0.06 0.00 -0.19 -0.04 0.93 0.76 1nlqE1 ILE 62 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1nlqE1 PRO 63 HA 0.04 0.13 0.76 -0.51 4.44 4.86 1nlqE1 PRO 63 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1nlqE1 PRO 63 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1nlqE1 PRO 63 HG2 -0.01 0.04 0.03 -0.04 2.03 2.06 1nlqE1 PRO 63 HG3 0.00 0.02 -0.01 -0.04 2.03 1.99 1nlqE1 PRO 63 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1nlqE1 PRO 63 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 1nlqE1 ILE 64 H 0.07 0.55 0.41 -0.55 8.25 8.73 1nlqE1 ILE 64 HA 0.06 0.25 0.95 -0.75 4.18 4.69 1nlqE1 ILE 64 HB 0.11 -0.03 0.10 -0.04 1.89 2.03 1nlqE1 ILE 64 HG12 0.17 -0.00 -0.07 -0.04 1.49 1.55 1nlqE1 ILE 64 HG13 0.11 -0.01 -0.18 -0.04 1.21 1.09 1nlqE1 ILE 64 HG23 0.16 0.02 -0.13 -0.04 0.93 0.94 1nlqE1 ILE 64 HD13 0.34 -0.01 -0.13 -0.04 0.88 1.04 1nlqE1 ALA 65 H 0.04 0.26 0.18 -0.55 8.40 8.34 1nlqE1 ALA 65 HA 0.03 0.14 0.58 -0.75 4.34 4.33 1nlqE1 ALA 65 HB3 0.02 0.01 -0.07 -0.04 1.41 1.32 1nlqE1 VAL 66 H 0.04 0.30 0.03 -0.55 8.24 8.06 1nlqE1 VAL 66 HA 0.06 0.18 0.83 -0.75 4.13 4.45 1nlqE1 VAL 66 HB 0.04 -0.00 0.10 -0.04 2.12 2.21 1nlqE1 VAL 66 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1nlqE1 VAL 66 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 1nlqE1 LEU 67 H 0.10 0.78 0.29 -0.55 8.37 8.99 1nlqE1 LEU 67 HA 0.06 0.18 0.89 -0.75 4.35 4.73 1nlqE1 LEU 67 HB2 0.02 -0.04 0.01 -0.04 1.64 1.58 1nlqE1 LEU 67 HB3 0.01 0.10 0.03 -0.04 1.64 1.75 1nlqE1 LEU 67 HG 0.03 -0.12 -0.41 -0.04 1.64 1.10 1nlqE1 LEU 67 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1nlqE1 LEU 67 HD23 0.03 0.05 -0.36 -0.04 0.89 0.57 1nlqE1 LYS 68 H 0.00 0.62 0.22 -0.55 8.42 8.71 1nlqE1 LYS 68 HA -0.09 0.26 0.48 -0.75 4.32 4.21 1nlqE1 LYS 68 HB2 -0.35 0.11 -0.26 -0.04 1.87 1.32 1nlqE1 LYS 68 HB3 -0.19 -0.13 -0.09 -0.04 1.79 1.34 1nlqE1 LYS 68 HG2 -0.26 0.07 -0.33 -0.04 1.46 0.90 1nlqE1 LYS 68 HG3 -0.33 0.03 -0.47 -0.04 1.46 0.65 1nlqE1 LYS 68 HD2 -0.61 0.19 -0.21 -0.04 1.69 1.03 1nlqE1 LYS 68 HD3 -2.00 -0.03 -0.25 -0.04 1.68 -0.65 1nlqE1 LYS 68 HE2 -0.50 -0.04 -0.14 -0.04 2.99 2.27 1nlqE1 LYS 68 HE3 -0.29 -0.02 -0.15 -0.04 2.99 2.49 1nlqE1 ALA 69 H -0.07 0.29 0.06 -0.55 8.40 8.14 1nlqE1 ALA 69 HA -0.03 0.03 0.37 -0.75 4.34 3.96 1nlqE1 ALA 69 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 1nlqE1 GLY 70 H -0.03 0.14 0.13 -0.55 8.43 8.13 1nlqE1 GLY 70 HA2 -0.03 0.02 0.35 -0.51 4.01 3.84 1nlqE1 GLY 70 HA3 -0.05 0.16 0.77 -0.51 4.01 4.38 1nlqE1 GLU 71 H -0.05 0.50 -0.15 -0.55 8.60 8.35 1nlqE1 GLU 71 HA -0.01 0.22 0.99 -0.75 4.29 4.73 1nlqE1 GLU 71 HB2 -0.05 0.02 -0.14 -0.04 2.09 1.88 1nlqE1 GLU 71 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.89 1nlqE1 GLU 71 HG2 0.02 0.00 -0.28 -0.04 2.34 2.04 1nlqE1 GLU 71 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1nlqE1 THR 72 H -0.02 0.46 0.21 -0.55 8.28 8.39 1nlqE1 THR 72 HA 0.02 0.17 1.00 -0.75 4.39 4.82 1nlqE1 THR 72 HB 0.05 -0.11 0.22 -0.04 4.32 4.43 1nlqE1 THR 72 HG23 0.04 0.02 -0.01 -0.04 1.22 1.22 1nlqE1 ARG 73 H 0.02 0.21 0.15 -0.55 8.46 8.29 1nlqE1 ARG 73 HA 0.01 0.09 0.61 -0.75 4.34 4.30 1nlqE1 ARG 73 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1nlqE1 ARG 73 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 1nlqE1 ARG 73 HG2 0.03 0.01 0.00 -0.04 1.67 1.67 1nlqE1 ARG 73 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.57 1nlqE1 ARG 73 HD2 0.05 0.06 0.04 -0.04 3.22 3.33 1nlqE1 ARG 73 HD3 0.03 -0.05 0.21 -0.04 3.22 3.36 1nlqE1 ALA 74 H 0.03 0.18 0.11 -0.55 8.40 8.18 1nlqE1 ALA 74 HA 0.04 0.21 0.75 -0.75 4.34 4.58 1nlqE1 ALA 74 HB3 0.06 0.02 -0.04 -0.04 1.41 1.40 1nlqE1 VAL 75 H 0.03 0.59 0.41 -0.55 8.24 8.72 1nlqE1 VAL 75 HA 0.03 0.17 0.85 -0.75 4.13 4.43 1nlqE1 VAL 75 HB 0.03 0.05 0.09 -0.04 2.12 2.24 1nlqE1 VAL 75 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.87 1nlqE1 VAL 75 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1nlqE1 ASN 76 H 0.03 0.20 0.05 -0.55 8.53 8.26 1nlqE1 ASN 76 HA 0.04 0.29 1.05 -0.75 4.76 5.38 1nlqE1 ASN 76 HB2 0.02 -0.03 0.20 -0.04 2.88 3.03 1nlqE1 ASN 76 HB3 0.03 0.07 0.17 -0.04 2.79 3.02 1nlqE1 ASN 76 HD21 0.03 -0.01 -0.15 -0.04 7.03 6.85 1nlqE1 ASN 76 HD22 0.03 0.00 -0.08 -0.04 7.74 7.65 1nlqE1 PRO 77 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1nlqE1 PRO 77 HB2 0.02 0.00 0.07 -0.04 2.28 2.33 1nlqE1 PRO 77 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1nlqE1 PRO 77 HG2 0.03 -0.02 -0.10 -0.04 2.03 1.90 1nlqE1 PRO 77 HG3 0.03 0.16 0.02 -0.04 2.03 2.20 1nlqE1 PRO 77 HD2 0.02 0.08 -0.30 -0.04 3.68 3.44 1nlqE1 PRO 77 HD3 0.03 0.09 -0.52 -0.04 3.65 3.21 1nlqE1 ASP 78 H 0.01 0.24 0.06 -0.55 8.40 8.16 1nlqE1 ASP 78 HA -0.01 -0.01 0.31 -0.75 4.63 4.16 1nlqE1 ASP 78 HB2 0.01 -0.00 -0.09 -0.04 2.71 2.59 1nlqE1 ASP 78 HB3 -0.01 0.17 0.17 -0.04 2.70 2.98 1nlqE1 VAL 79 H -0.04 0.17 -0.04 -0.55 8.24 7.77 1nlqE1 VAL 79 HA -0.14 0.22 0.84 -0.75 4.13 4.30 1nlqE1 VAL 79 HB -0.32 0.01 0.04 -0.04 2.12 1.81 1nlqE1 VAL 79 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 1nlqE1 VAL 79 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.81 1nlqE1 GLU 80 H -0.35 0.24 0.18 -0.55 8.60 8.12 1nlqE1 GLU 80 HA -0.32 0.32 1.04 -0.75 4.29 4.58 1nlqE1 GLU 80 HB2 -0.10 -0.03 -0.16 -0.04 2.09 1.77 1nlqE1 GLU 80 HB3 -0.14 0.02 -0.15 -0.04 1.99 1.68 1nlqE1 GLU 80 HG2 -0.15 -0.02 -0.06 -0.04 2.34 2.07 1nlqE1 GLU 80 HG3 -0.13 -0.02 -0.06 -0.04 2.34 2.10 1nlqE1 PHE 81 H -0.03 0.64 0.22 -0.55 8.34 8.62 1nlqE1 PHE 81 HA 0.06 0.14 0.81 -0.75 4.62 4.88 1nlqE1 PHE 81 HB2 -0.05 -0.06 0.15 -0.04 3.15 3.15 1nlqE1 PHE 81 HB3 0.07 0.03 -0.06 -0.04 3.06 3.06 1nlqE1 PHE 81 HD2 -0.06 0.06 -0.10 -0.04 7.28 7.15 1nlqE1 PHE 81 HE2 0.06 -0.00 -0.18 -0.04 7.38 7.21 1nlqE1 PHE 81 HZ 0.09 -0.00 -0.16 -0.04 7.32 7.20 1nlqE1 TYR 82 H 0.22 0.21 0.03 -0.55 8.29 8.20 1nlqE1 TYR 82 HA 0.12 0.12 0.80 -0.75 4.56 4.85 1nlqE1 TYR 82 HB2 0.02 -0.02 -0.02 -0.04 3.06 3.00 1nlqE1 TYR 82 HB3 0.04 0.01 0.07 -0.04 2.98 3.05 1nlqE1 TYR 82 HD2 0.04 -0.00 -0.12 -0.04 7.15 7.03 1nlqE1 TYR 82 HE2 0.04 0.06 -0.05 -0.04 6.85 6.85 1nlqE1 GLU 83 H -0.18 0.91 0.37 -0.55 8.60 9.15 1nlqE1 GLU 83 HA -0.13 0.07 0.35 -0.75 4.29 3.82 1nlqE1 GLU 83 HB2 -0.26 0.08 -0.07 -0.04 2.09 1.80 1nlqE1 GLU 83 HB3 -0.18 -0.04 0.16 -0.04 1.99 1.89 1nlqE1 GLU 83 HG2 -0.40 0.04 0.14 -0.04 2.34 2.08 1nlqE1 GLU 83 HG3 -1.53 0.02 -0.06 -0.04 2.34 0.72 1nlqE1 SER 84 H 0.22 0.19 -0.23 -0.55 8.46 8.10 1nlqE1 SER 84 HA 0.02 0.11 0.76 -0.75 4.49 4.62 1nlqE1 SER 84 HB2 0.26 -0.09 -0.27 -0.04 3.95 3.81 1nlqE1 SER 84 HB3 0.11 -0.02 -0.03 -0.04 3.93 3.94 1nlqE1 LYS 85 H -0.03 0.08 0.17 -0.55 8.42 8.10 1nlqE1 LYS 85 HA -0.14 0.22 0.78 -0.75 4.32 4.44 1nlqE1 LYS 85 HB2 -0.06 -0.08 0.18 -0.04 1.87 1.87 1nlqE1 LYS 85 HB3 -0.08 0.02 0.01 -0.04 1.79 1.71 1nlqE1 LYS 85 HG2 -0.10 0.01 0.02 -0.04 1.46 1.34 1nlqE1 LYS 85 HG3 -0.19 0.01 0.13 -0.04 1.46 1.37 1nlqE1 LYS 85 HD2 -0.16 -0.05 -0.12 -0.04 1.69 1.32 1nlqE1 LYS 85 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.56 1nlqE1 LYS 85 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.82 1nlqE1 LYS 85 HE3 -0.16 0.09 -0.07 -0.04 2.99 2.81 1nlqE1 VAL 86 H 0.05 0.59 0.38 -0.55 8.24 8.71 1nlqE1 VAL 86 HA -0.23 0.31 1.01 -0.75 4.13 4.47 1nlqE1 VAL 86 HB -0.21 -0.06 0.01 -0.04 2.12 1.82 1nlqE1 VAL 86 HG13 -1.27 -0.01 -0.23 -0.04 0.97 -0.57 1nlqE1 VAL 86 HG23 -0.22 0.02 -0.42 -0.04 0.95 0.29 1nlqE1 THR 87 H -0.35 0.53 0.36 -0.55 8.28 8.27 1nlqE1 THR 87 HA -0.18 0.26 1.26 -0.75 4.39 4.98 1nlqE1 THR 87 HB -0.13 -0.03 0.12 -0.04 4.32 4.24 1nlqE1 THR 87 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 1nlqE1 PHE 88 H 0.04 0.68 0.37 -0.55 8.34 8.88 1nlqE1 PHE 88 HA -0.04 0.33 1.08 -0.75 4.62 5.24 1nlqE1 PHE 88 HB2 0.01 -0.04 0.06 -0.04 3.15 3.14 1nlqE1 PHE 88 HB3 -0.01 -0.01 -0.08 -0.04 3.06 2.91 1nlqE1 PHE 88 HD2 0.01 0.02 -0.16 -0.04 7.28 7.11 1nlqE1 PHE 88 HE2 -0.14 0.00 -0.19 -0.04 7.38 7.01 1nlqE1 PHE 88 HZ -0.33 0.01 -0.20 -0.04 7.32 6.76 1nlqE1 LYS 89 H 0.09 0.60 0.34 -0.55 8.42 8.91 1nlqE1 LYS 89 HA 0.06 0.44 1.22 -0.75 4.32 5.28 1nlqE1 LYS 89 HB2 0.02 -0.03 -0.15 -0.04 1.87 1.66 1nlqE1 LYS 89 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.69 1nlqE1 LYS 89 HG2 0.02 -0.04 -0.64 -0.04 1.46 0.75 1nlqE1 LYS 89 HG3 0.02 0.14 -0.09 -0.04 1.46 1.49 1nlqE1 LYS 89 HD2 0.01 -0.04 -0.13 -0.04 1.69 1.49 1nlqE1 LYS 89 HD3 0.00 -0.05 -0.14 -0.04 1.68 1.45 1nlqE1 LYS 89 HE2 0.01 0.05 -0.11 -0.04 2.99 2.90 1nlqE1 LYS 89 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 1nlqE1 LEU 90 H 0.03 0.76 0.30 -0.55 8.37 8.91 1nlqE1 LEU 90 HA 0.02 0.18 0.76 -0.75 4.35 4.55 1nlqE1 LEU 90 HB2 -0.00 -0.07 -0.03 -0.04 1.64 1.50 1nlqE1 LEU 90 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 1nlqE1 LEU 90 HG 0.00 0.10 -0.36 -0.04 1.64 1.34 1nlqE1 LEU 90 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 1nlqE1 LEU 90 HD23 -0.02 -0.05 -0.59 -0.04 0.89 0.18 1nlqE1 ILE 91 H 0.02 0.42 0.25 -0.55 8.25 8.39 1nlqE1 ILE 91 HA 0.01 0.16 0.69 -0.75 4.18 4.28 1nlqE1 ILE 91 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 1nlqE1 ILE 91 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 1nlqE1 ILE 91 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 1nlqE1 ILE 91 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 1nlqE1 ILE 91 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 1nlqE1 LYS 92 H 0.02 0.27 0.05 -0.55 8.42 8.20 1nlqE1 LYS 92 HA 0.02 0.12 0.66 -0.75 4.32 4.37 1nlqE1 LYS 92 HB2 0.02 -0.15 0.03 -0.04 1.87 1.73 1nlqE1 LYS 92 HB3 0.04 0.07 0.02 -0.04 1.79 1.88 1nlqE1 LYS 92 HG2 0.01 0.14 0.07 -0.04 1.46 1.63 1nlqE1 LYS 92 HG3 -0.00 -0.08 -0.48 -0.04 1.46 0.86 1nlqE1 LYS 92 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 1nlqE1 LYS 92 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1nlqE1 LYS 92 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 1nlqE1 LYS 92 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1nlqE1 GLY 93 H 0.02 0.11 0.10 -0.55 8.43 8.11 1nlqE1 GLY 93 HA2 0.02 0.03 0.37 -0.51 4.01 3.91 1nlqE1 GLY 93 HA3 0.02 0.14 0.80 -0.51 4.01 4.47 1nlqE1 SER 94 H -0.00 0.15 0.16 -0.55 8.46 8.21 1nlqE1 SER 94 HA -0.01 0.19 0.82 -0.75 4.49 4.74 1nlqE1 SER 94 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 1nlqE1 SER 94 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.97 1nlqE1 GLY 95 H -0.03 0.00 -0.03 -0.55 8.43 7.84 1nlqE1 GLY 95 HA2 -0.08 0.09 0.11 -0.51 4.01 3.62 1nlqE1 GLY 95 HA3 -0.08 0.12 0.44 -0.51 4.01 3.98 1nlqE1 PRO 96 HA -0.13 0.33 0.60 -0.51 4.44 4.73 1nlqE1 PRO 96 HB2 -0.29 0.05 -0.02 -0.04 2.28 1.98 1nlqE1 PRO 96 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1nlqE1 PRO 96 HG2 -0.17 -0.12 0.11 -0.04 2.03 1.81 1nlqE1 PRO 96 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 1nlqE1 PRO 96 HD2 -0.05 0.01 0.30 -0.04 3.68 3.91 1nlqE1 PRO 96 HD3 -0.03 0.13 0.11 -0.04 3.65 3.82 1nlqE1 VAL 97 H -0.24 0.63 0.38 -0.55 8.24 8.45 1nlqE1 VAL 97 HA -0.38 0.24 1.02 -0.75 4.13 4.26 1nlqE1 VAL 97 HB -0.13 -0.02 0.02 -0.04 2.12 1.96 1nlqE1 VAL 97 HG13 -0.11 0.01 -0.26 -0.04 0.97 0.57 1nlqE1 VAL 97 HG23 -0.10 -0.03 -0.23 -0.04 0.95 0.56 1nlqE1 TYR 98 H -0.27 0.79 0.36 -0.55 8.29 8.61 1nlqE1 TYR 98 HA -0.18 0.30 1.17 -0.75 4.56 5.09 1nlqE1 TYR 98 HB2 -0.23 -0.07 0.07 -0.04 3.06 2.79 1nlqE1 TYR 98 HB3 -0.22 0.05 -0.02 -0.04 2.98 2.75 1nlqE1 TYR 98 HD2 0.01 0.03 -0.15 -0.04 7.15 6.99 1nlqE1 TYR 98 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.68 1nlqE1 ILE 99 H -0.22 0.69 0.36 -0.55 8.25 8.53 1nlqE1 ILE 99 HA -0.27 0.23 1.11 -0.75 4.18 4.50 1nlqE1 ILE 99 HB -0.30 -0.06 0.11 -0.04 1.89 1.60 1nlqE1 ILE 99 HG12 -0.25 0.02 -0.14 -0.04 1.49 1.08 1nlqE1 ILE 99 HG13 -0.20 -0.04 -0.29 -0.04 1.21 0.64 1nlqE1 ILE 99 HG23 -0.43 0.00 -0.18 -0.04 0.93 0.28 1nlqE1 ILE 99 HD13 -0.41 -0.00 -0.18 -0.04 0.88 0.25 1nlqE1 HIS 100 H -0.13 0.83 0.45 -0.55 8.41 9.02 1nlqE1 HIS 100 HA -0.22 0.42 1.23 -0.75 4.63 5.31 1nlqE1 HIS 100 HB2 0.06 -0.10 0.16 -0.04 3.26 3.33 1nlqE1 HIS 100 HB3 0.14 0.04 0.11 -0.04 3.20 3.44 1nlqE1 HIS 100 HD2 0.12 0.06 -0.03 -0.04 6.97 7.06 1nlqE1 HIS 100 HE1 0.10 -0.02 -0.11 -0.04 7.75 7.67 1nlqE1 GLY 101 H -0.24 0.65 0.46 -0.55 8.43 8.75 1nlqE1 GLY 101 HA2 0.05 -0.05 0.56 -0.51 4.01 4.06 1nlqE1 GLY 101 HA3 -0.09 0.29 0.71 -0.51 4.01 4.42 1nlqE1 HIS 102 H -0.38 0.54 0.43 -0.55 8.41 8.46 1nlqE1 HIS 102 HA 0.01 0.14 0.72 -0.75 4.63 4.75 1nlqE1 HIS 102 HB2 0.08 0.09 0.03 -0.04 3.26 3.42 1nlqE1 HIS 102 HB3 0.11 0.02 -0.07 -0.04 3.20 3.22 1nlqE1 HIS 102 HD2 0.03 0.07 -0.45 -0.04 6.97 6.56 1nlqE1 HIS 102 HE1 0.02 0.01 -0.09 -0.04 7.75 7.65 1nlqE1 ASN 103 H 0.15 0.55 0.37 -0.55 8.53 9.05 1nlqE1 ASN 103 HA -0.07 0.30 0.99 -0.75 4.76 5.24 1nlqE1 ASN 103 HB2 0.18 -0.03 0.10 -0.04 2.88 3.09 1nlqE1 ASN 103 HB3 0.26 -0.01 -0.01 -0.04 2.79 2.99 1nlqE1 ASN 103 HD21 0.26 -0.02 -0.11 -0.04 7.03 7.11 1nlqE1 ASN 103 HD22 0.21 0.05 -0.05 -0.04 7.74 7.90 1nlqE1 ILE 104 H 0.12 0.50 0.32 -0.55 8.25 8.64 1nlqE1 ILE 104 HA 0.14 0.11 0.73 -0.75 4.18 4.40 1nlqE1 ILE 104 HB 0.27 -0.01 -0.27 -0.04 1.89 1.84 1nlqE1 ILE 104 HG12 0.10 0.17 -0.07 -0.04 1.49 1.64 1nlqE1 ILE 104 HG13 0.09 0.02 0.10 -0.04 1.21 1.38 1nlqE1 ILE 104 HG23 0.14 0.01 -0.03 -0.04 0.93 1.02 1nlqE1 ILE 104 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 1nlqE1 LYS 105 H 0.10 0.19 0.04 -0.55 8.42 8.20