============================================================================= 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. PHE 11 1.000 15.542 12.061 50.780 -99.200 -91.000 TYR 15 0.840 23.485 15.916 38.798 -99.200 -91.000 TYR 18 0.840 19.026 15.657 35.616 -99.200 -91.000 PHE 57 1.000 19.826 15.694 50.846 -99.200 -91.000 TYR 64 0.840 24.561 16.217 34.191 -99.200 -91.000 TRP 68 1.040 33.930 22.114 29.496 -99.200 -91.000 TRP6 68 1.020 35.659 23.608 30.117 -99.200 -91.000 TYR 74 0.840 29.255 26.452 34.155 -99.200 -91.000 PHE 94 1.000 5.350 17.715 43.114 -99.200 -91.000 TYR 103 0.840 5.681 22.872 41.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jidA1 ALA 5 HA 0.00 -0.05 0.14 -0.75 4.34 3.68 1jidA1 ALA 5 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.33 1jidA1 ALA 6 H -0.00 0.10 0.05 -0.55 8.40 8.00 1jidA1 ALA 6 HA 0.01 0.07 0.61 -0.75 4.34 4.28 1jidA1 ALA 6 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 1jidA1 ARG 7 H 0.02 0.21 0.15 -0.55 8.46 8.29 1jidA1 ARG 7 HA 0.02 0.22 0.92 -0.75 4.34 4.75 1jidA1 ARG 7 HB2 0.02 0.03 0.03 -0.04 1.90 1.93 1jidA1 ARG 7 HB3 0.02 0.00 0.14 -0.04 1.80 1.92 1jidA1 ARG 7 HG2 0.01 -0.08 -0.74 -0.04 1.67 0.82 1jidA1 ARG 7 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 1jidA1 ARG 7 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1jidA1 ARG 7 HD3 0.02 0.08 -0.14 -0.04 3.22 3.13 1jidA1 SER 8 H 0.03 -0.02 -0.01 -0.55 8.46 7.92 1jidA1 SER 8 HA 0.04 0.26 0.64 -0.75 4.49 4.67 1jidA1 SER 8 HB2 0.04 0.23 0.22 -0.04 3.95 4.39 1jidA1 SER 8 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 1jidA1 PRO 9 HA 0.11 0.17 0.34 -0.51 4.44 4.55 1jidA1 PRO 9 HB2 0.04 0.14 -0.28 -0.04 2.28 2.14 1jidA1 PRO 9 HB3 0.04 -0.03 0.07 -0.04 2.02 2.07 1jidA1 PRO 9 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1jidA1 PRO 9 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 1jidA1 PRO 9 HD2 0.04 0.16 0.17 -0.04 3.68 4.01 1jidA1 PRO 9 HD3 0.04 0.14 0.26 -0.04 3.65 4.04 1jidA1 ALA 10 H 0.09 -0.05 -0.57 -0.55 8.40 7.33 1jidA1 ALA 10 HA 0.22 0.22 0.51 -0.75 4.34 4.54 1jidA1 ALA 10 HB3 0.08 -0.05 -0.01 -0.04 1.41 1.40 1jidA1 ASP 11 H 0.13 0.38 -0.36 -0.55 8.40 8.00 1jidA1 ASP 11 HA 0.01 0.07 0.67 -0.75 4.63 4.62 1jidA1 ASP 11 HB2 0.03 0.19 -0.03 -0.04 2.71 2.87 1jidA1 ASP 11 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 1jidA1 GLN 12 H -0.23 0.15 0.11 -0.55 8.47 7.95 1jidA1 GLN 12 HA -1.75 0.11 0.19 -0.75 4.36 2.15 1jidA1 GLN 12 HB2 -0.30 -0.02 0.05 -0.04 2.15 1.84 1jidA1 GLN 12 HB3 -0.36 0.03 -0.01 -0.04 2.02 1.64 1jidA1 GLN 12 HG2 -0.63 0.06 -0.01 -0.04 2.40 1.78 1jidA1 GLN 12 HG3 -0.29 -0.01 0.08 -0.04 2.39 2.13 1jidA1 GLN 12 HE21 -0.40 -0.00 -0.03 -0.04 6.97 6.50 1jidA1 GLN 12 HE22 -0.10 0.03 -0.04 -0.04 7.69 7.53 1jidA1 ASP 13 H -0.11 0.04 -0.34 -0.55 8.40 7.45 1jidA1 ASP 13 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1jidA1 ASP 13 HB2 -0.02 0.05 0.00 -0.04 2.71 2.70 1jidA1 ASP 13 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 1jidA1 ARG 14 H 0.03 0.51 -0.36 -0.55 8.46 8.09 1jidA1 ARG 14 HA 0.08 0.17 0.84 -0.75 4.34 4.67 1jidA1 ARG 14 HB2 0.14 0.15 -0.04 -0.04 1.90 2.11 1jidA1 ARG 14 HB3 0.09 -0.09 0.01 -0.04 1.80 1.78 1jidA1 ARG 14 HG2 0.05 -0.11 -0.18 -0.04 1.67 1.39 1jidA1 ARG 14 HG3 0.05 0.10 -0.33 -0.04 1.67 1.46 1jidA1 ARG 14 HD2 0.05 0.17 -0.30 -0.04 3.22 3.10 1jidA1 ARG 14 HD3 0.03 -0.05 -0.14 -0.04 3.22 3.02 1jidA1 PHE 15 H 0.18 0.26 -0.30 -0.55 8.34 7.92 1jidA1 PHE 15 HA 0.00 0.00 0.42 -0.75 4.62 4.29 1jidA1 PHE 15 HB2 -0.01 0.09 -0.00 -0.04 3.15 3.18 1jidA1 PHE 15 HB3 -0.10 -0.10 -0.25 -0.04 3.06 2.58 1jidA1 PHE 15 HD2 0.03 0.02 -0.31 -0.04 7.28 6.98 1jidA1 PHE 15 HE2 0.17 -0.02 -0.38 -0.04 7.38 7.11 1jidA1 PHE 15 HZ 0.08 0.00 -0.12 -0.04 7.32 7.24 1jidA1 ILE 16 H 0.03 0.37 0.34 -0.55 8.25 8.44 1jidA1 ILE 16 HA 0.05 0.11 0.49 -0.75 4.18 4.07 1jidA1 ILE 16 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1jidA1 ILE 16 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.34 1jidA1 ILE 16 HG13 -0.05 0.14 0.16 -0.04 1.21 1.42 1jidA1 ILE 16 HG23 0.02 -0.01 0.09 -0.04 0.93 1.00 1jidA1 ILE 16 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 1jidA1 CYS 17 H 0.05 0.12 0.20 -0.55 8.50 8.33 1jidA1 CYS 17 HA -0.13 0.37 1.21 -0.75 4.58 5.28 1jidA1 CYS 17 HB2 0.06 -0.05 0.07 -0.04 2.97 3.01 1jidA1 CYS 17 HB3 -0.32 -0.04 -0.10 -0.04 2.97 2.46 1jidA1 ILE 18 H -0.24 0.67 0.29 -0.55 8.25 8.42 1jidA1 ILE 18 HA 0.05 0.17 0.94 -0.75 4.18 4.59 1jidA1 ILE 18 HB -0.12 -0.04 0.06 -0.04 1.89 1.76 1jidA1 ILE 18 HG12 0.10 0.03 -0.10 -0.04 1.49 1.49 1jidA1 ILE 18 HG13 -0.01 -0.03 -0.49 -0.04 1.21 0.63 1jidA1 ILE 18 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1jidA1 ILE 18 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1jidA1 TYR 19 H -1.31 0.18 0.11 -0.55 8.29 6.71 1jidA1 TYR 19 HA -0.35 0.29 0.96 -0.75 4.56 4.71 1jidA1 TYR 19 HB2 -1.40 -0.06 0.09 -0.04 3.06 1.65 1jidA1 TYR 19 HB3 -0.57 0.03 0.08 -0.04 2.98 2.48 1jidA1 TYR 19 HD2 -0.43 0.09 -0.06 -0.04 7.15 6.70 1jidA1 TYR 19 HE2 0.10 0.06 -0.25 -0.04 6.85 6.72 1jidA1 PRO 20 HA -0.06 0.04 0.17 -0.51 4.44 4.07 1jidA1 PRO 20 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1jidA1 PRO 20 HB3 -0.02 0.29 -0.11 -0.04 2.02 2.13 1jidA1 PRO 20 HG2 -0.01 0.21 -0.06 -0.04 2.03 2.13 1jidA1 PRO 20 HG3 -0.05 -0.15 -0.20 -0.04 2.03 1.59 1jidA1 PRO 20 HD2 -0.00 0.29 0.25 -0.04 3.68 4.18 1jidA1 PRO 20 HD3 -0.11 0.09 0.06 -0.04 3.65 3.65 1jidA1 ALA 21 H -0.17 0.13 -0.28 -0.55 8.40 7.53 1jidA1 ALA 21 HA 0.01 0.04 0.29 -0.75 4.34 3.92 1jidA1 ALA 21 HB3 -0.17 0.03 0.00 -0.04 1.41 1.23 1jidA1 TYR 22 H -0.12 0.30 -0.36 -0.55 8.29 7.57 1jidA1 TYR 22 HA -0.05 0.34 0.39 -0.75 4.56 4.48 1jidA1 TYR 22 HB2 -0.03 0.08 0.01 -0.04 3.06 3.08 1jidA1 TYR 22 HB3 -0.02 -0.09 0.06 -0.04 2.98 2.89 1jidA1 TYR 22 HD2 -0.12 0.08 0.04 -0.04 7.15 7.11 1jidA1 TYR 22 HE2 -0.07 0.16 0.08 -0.04 6.85 6.97 1jidA1 LEU 23 H 0.06 0.46 -0.37 -0.55 8.37 7.98 1jidA1 LEU 23 HA 0.05 0.16 0.86 -0.75 4.35 4.66 1jidA1 LEU 23 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 1jidA1 LEU 23 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 1jidA1 LEU 23 HG 0.05 0.01 -0.13 -0.04 1.64 1.52 1jidA1 LEU 23 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1jidA1 LEU 23 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 1jidA1 ASN 24 H 0.04 0.36 -0.20 -0.55 8.53 8.18 1jidA1 ASN 24 HA 0.02 0.25 0.59 -0.75 4.76 4.87 1jidA1 ASN 24 HB2 0.03 0.11 0.04 -0.04 2.88 3.02 1jidA1 ASN 24 HB3 0.04 0.04 0.17 -0.04 2.79 3.00 1jidA1 ASN 24 HD21 0.05 -0.04 -0.00 -0.04 7.03 7.00 1jidA1 ASN 24 HD22 0.05 0.07 -0.05 -0.04 7.74 7.77 1jidA1 ASN 25 H 0.02 0.80 0.26 -0.55 8.53 9.06 1jidA1 ASN 25 HA 0.02 0.15 0.42 -0.75 4.76 4.60 1jidA1 ASN 25 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 1jidA1 ASN 25 HB3 0.01 0.06 -0.36 -0.04 2.79 2.46 1jidA1 ASN 25 HD21 0.01 -0.09 -0.13 -0.04 7.03 6.78 1jidA1 ASN 25 HD22 0.01 0.23 -0.13 -0.04 7.74 7.81 1jidA1 LYS 26 H 0.03 0.01 -0.43 -0.55 8.42 7.48 1jidA1 LYS 26 HA 0.03 0.26 0.93 -0.75 4.32 4.78 1jidA1 LYS 26 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 1jidA1 LYS 26 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1jidA1 LYS 26 HG2 0.02 0.08 -0.06 -0.04 1.46 1.46 1jidA1 LYS 26 HG3 0.02 -0.06 -0.17 -0.04 1.46 1.21 1jidA1 LYS 26 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1jidA1 LYS 26 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1jidA1 LYS 26 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 1jidA1 LYS 26 HE3 0.04 0.01 0.00 -0.04 2.99 3.01 1jidA1 LYS 27 H 0.04 0.48 -0.18 -0.55 8.42 8.20 1jidA1 LYS 27 HA 0.05 0.12 0.92 -0.75 4.32 4.66 1jidA1 LYS 27 HB2 0.06 0.19 0.06 -0.04 1.87 2.14 1jidA1 LYS 27 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.75 1jidA1 LYS 27 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.46 1jidA1 LYS 27 HG3 0.06 -0.11 -0.17 -0.04 1.46 1.20 1jidA1 LYS 27 HD2 0.06 0.08 0.01 -0.04 1.69 1.81 1jidA1 LYS 27 HD3 0.10 0.13 -0.08 -0.04 1.68 1.79 1jidA1 LYS 27 HE2 0.08 -0.03 -0.04 -0.04 2.99 2.96 1jidA1 LYS 27 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.99 1jidA1 THR 28 H 0.04 0.07 0.13 -0.55 8.28 7.98 1jidA1 THR 28 HA 0.03 0.24 0.57 -0.75 4.39 4.47 1jidA1 THR 28 HB 0.02 -0.09 0.19 -0.04 4.32 4.40 1jidA1 THR 28 HG23 0.03 0.05 0.03 -0.04 1.22 1.28 1jidA1 ILE 29 H 0.02 0.16 0.16 -0.55 8.25 8.04 1jidA1 ILE 29 HA 0.03 0.35 0.50 -0.75 4.18 4.30 1jidA1 ILE 29 HB 0.02 -0.10 0.14 -0.04 1.89 1.91 1jidA1 ILE 29 HG12 0.00 0.07 -0.00 -0.04 1.49 1.52 1jidA1 ILE 29 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 1jidA1 ILE 29 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 1jidA1 ILE 29 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1jidA1 ALA 30 H 0.03 0.05 -0.06 -0.55 8.40 7.87 1jidA1 ALA 30 HA 0.03 0.12 0.36 -0.75 4.34 4.09 1jidA1 ALA 30 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1jidA1 GLU 31 H 0.05 -0.03 -0.57 -0.55 8.60 7.51 1jidA1 GLU 31 HA 0.07 0.16 0.49 -0.75 4.29 4.25 1jidA1 GLU 31 HB2 0.07 -0.05 0.09 -0.04 2.09 2.15 1jidA1 GLU 31 HB3 0.09 0.03 0.11 -0.04 1.99 2.18 1jidA1 GLU 31 HG2 0.06 0.09 0.04 -0.04 2.34 2.49 1jidA1 GLU 31 HG3 0.05 -0.08 -0.02 -0.04 2.34 2.24 1jidA1 GLY 32 H 0.10 0.46 -0.58 -0.55 8.43 7.87 1jidA1 GLY 32 HA2 0.22 -0.00 0.19 -0.51 4.01 3.90 1jidA1 GLY 32 HA3 0.32 0.10 0.83 -0.51 4.01 4.75 1jidA1 ARG 33 H 0.08 0.33 -0.07 -0.55 8.46 8.24 1jidA1 ARG 33 HA 0.07 0.12 0.48 -0.75 4.34 4.26 1jidA1 ARG 33 HB2 0.05 0.06 -0.10 -0.04 1.90 1.87 1jidA1 ARG 33 HB3 0.04 -0.17 -0.32 -0.04 1.80 1.30 1jidA1 ARG 33 HG2 0.02 -0.04 -0.31 -0.04 1.67 1.30 1jidA1 ARG 33 HG3 0.04 -0.00 -0.10 -0.04 1.67 1.56 1jidA1 ARG 33 HD2 0.02 -0.02 -0.20 -0.04 3.22 2.98 1jidA1 ARG 33 HD3 0.03 0.21 -0.05 -0.04 3.22 3.37 1jidA1 ARG 34 H 0.02 0.66 0.42 -0.55 8.46 9.01 1jidA1 ARG 34 HA -0.07 0.16 0.85 -0.75 4.34 4.53 1jidA1 ARG 34 HB2 -0.10 0.03 0.09 -0.04 1.90 1.88 1jidA1 ARG 34 HB3 -0.15 -0.10 0.10 -0.04 1.80 1.61 1jidA1 ARG 34 HG2 -0.38 0.29 -0.04 -0.04 1.67 1.49 1jidA1 ARG 34 HG3 -1.07 -0.09 0.03 -0.04 1.67 0.50 1jidA1 ARG 34 HD2 -0.21 -0.07 0.02 -0.04 3.22 2.92 1jidA1 ARG 34 HD3 -0.17 0.10 -0.15 -0.04 3.22 2.95 1jidA1 ILE 35 H 0.01 0.26 0.10 -0.55 8.25 8.07 1jidA1 ILE 35 HA 0.00 0.19 0.94 -0.75 4.18 4.55 1jidA1 ILE 35 HB 0.02 0.02 -0.02 -0.04 1.89 1.86 1jidA1 ILE 35 HG12 0.03 0.08 0.07 -0.04 1.49 1.63 1jidA1 ILE 35 HG13 0.02 0.05 -0.20 -0.04 1.21 1.04 1jidA1 ILE 35 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1jidA1 ILE 35 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 1jidA1 PRO 36 HA 0.01 0.06 0.35 -0.51 4.44 4.36 1jidA1 PRO 36 HB2 0.01 -0.13 -0.02 -0.04 2.28 2.11 1jidA1 PRO 36 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1jidA1 PRO 36 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1jidA1 PRO 36 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1jidA1 PRO 36 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1jidA1 PRO 36 HD3 0.01 0.15 0.13 -0.04 3.65 3.89 1jidA1 ILE 37 H 0.01 0.11 0.16 -0.55 8.25 7.98 1jidA1 ILE 37 HA 0.01 0.16 0.34 -0.75 4.18 3.94 1jidA1 ILE 37 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 1jidA1 ILE 37 HG12 0.02 0.17 0.06 -0.04 1.49 1.70 1jidA1 ILE 37 HG13 0.01 -0.05 0.08 -0.04 1.21 1.22 1jidA1 ILE 37 HG23 0.01 0.03 -0.09 -0.04 0.93 0.85 1jidA1 ILE 37 HD13 0.01 -0.02 0.02 -0.04 0.88 0.86 1jidA1 SER 38 H 0.01 -0.02 -0.19 -0.55 8.46 7.71 1jidA1 SER 38 HA 0.00 0.08 0.25 -0.75 4.49 4.07 1jidA1 SER 38 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1jidA1 SER 38 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 1jidA1 LYS 39 H 0.01 0.06 -0.45 -0.55 8.42 7.49 1jidA1 LYS 39 HA 0.00 0.20 0.72 -0.75 4.32 4.49 1jidA1 LYS 39 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.83 1jidA1 LYS 39 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1jidA1 LYS 39 HG2 0.01 0.06 -0.11 -0.04 1.46 1.37 1jidA1 LYS 39 HG3 0.01 -0.15 -0.12 -0.04 1.46 1.16 1jidA1 LYS 39 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1jidA1 LYS 39 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1jidA1 LYS 39 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1jidA1 LYS 39 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1jidA1 ALA 40 H 0.01 0.25 -0.21 -0.55 8.40 7.90 1jidA1 ALA 40 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1jidA1 ALA 40 HB3 0.02 0.01 -0.18 -0.04 1.41 1.22 1jidA1 VAL 41 H 0.01 0.63 0.37 -0.55 8.24 8.70 1jidA1 VAL 41 HA -0.00 0.27 1.05 -0.75 4.13 4.70 1jidA1 VAL 41 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1jidA1 VAL 41 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 1jidA1 VAL 41 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1jidA1 GLU 42 H -0.00 0.20 0.15 -0.55 8.60 8.40 1jidA1 GLU 42 HA 0.01 -0.00 0.79 -0.75 4.29 4.33 1jidA1 GLU 42 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1jidA1 GLU 42 HB3 -0.00 0.04 0.11 -0.04 1.99 2.09 1jidA1 GLU 42 HG2 0.00 0.05 -0.28 -0.04 2.34 2.06 1jidA1 GLU 42 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 1jidA1 ASN 43 H 0.01 0.03 0.16 -0.55 8.53 8.19 1jidA1 ASN 43 HA 0.01 0.02 0.30 -0.75 4.76 4.33 1jidA1 ASN 43 HB2 -0.01 0.09 -0.12 -0.04 2.88 2.80 1jidA1 ASN 43 HB3 -0.02 0.01 0.13 -0.04 2.79 2.86 1jidA1 ASN 43 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 1jidA1 ASN 43 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 1jidA1 PRO 44 HA -0.02 0.06 0.40 -0.51 4.44 4.37 1jidA1 PRO 44 HB2 -0.02 -0.01 -0.15 -0.04 2.28 2.06 1jidA1 PRO 44 HB3 -0.01 0.07 -0.08 -0.04 2.02 1.95 1jidA1 PRO 44 HG2 -0.01 -0.01 -0.09 -0.04 2.03 1.89 1jidA1 PRO 44 HG3 0.00 0.03 -0.31 -0.04 2.03 1.71 1jidA1 PRO 44 HD2 0.01 -0.06 0.01 -0.04 3.68 3.60 1jidA1 PRO 44 HD3 0.00 0.25 -0.43 -0.04 3.65 3.43 1jidA1 THR 45 H -0.03 0.07 0.18 -0.55 8.28 7.96 1jidA1 THR 45 HA -0.03 0.40 1.02 -0.75 4.39 5.02 1jidA1 THR 45 HB -0.04 0.03 0.18 -0.04 4.32 4.45 1jidA1 THR 45 HG23 -0.04 0.07 -0.03 -0.04 1.22 1.17 1jidA1 ALA 46 H -0.04 0.40 0.14 -0.55 8.40 8.36 1jidA1 ALA 46 HA -0.06 0.08 0.31 -0.75 4.34 3.92 1jidA1 ALA 46 HB3 -0.05 0.07 -0.04 -0.04 1.41 1.35 1jidA1 THR 47 H -0.03 0.16 -0.15 -0.55 8.28 7.71 1jidA1 THR 47 HA -0.02 0.07 0.39 -0.75 4.39 4.08 1jidA1 THR 47 HB -0.02 0.00 0.04 -0.04 4.32 4.30 1jidA1 THR 47 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 1jidA1 GLU 48 H -0.03 0.09 -0.26 -0.55 8.60 7.85 1jidA1 GLU 48 HA -0.02 0.07 0.43 -0.75 4.29 4.02 1jidA1 GLU 48 HB2 -0.03 0.04 0.10 -0.04 2.09 2.17 1jidA1 GLU 48 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 1jidA1 GLU 48 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1jidA1 GLU 48 HG3 -0.02 -0.11 0.05 -0.04 2.34 2.21 1jidA1 ILE 49 H -0.03 0.44 -0.26 -0.55 8.25 7.84 1jidA1 ILE 49 HA -0.02 0.05 0.35 -0.75 4.18 3.80 1jidA1 ILE 49 HB -0.06 0.06 0.06 -0.04 1.89 1.90 1jidA1 ILE 49 HG12 -0.03 -0.00 -0.12 -0.04 1.49 1.30 1jidA1 ILE 49 HG13 -0.03 0.13 -0.07 -0.04 1.21 1.20 1jidA1 ILE 49 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1jidA1 ILE 49 HD13 -0.05 -0.01 -0.30 -0.04 0.88 0.47 1jidA1 GLN 50 H -0.04 0.62 -0.16 -0.55 8.47 8.34 1jidA1 GLN 50 HA -0.04 0.00 0.24 -0.75 4.36 3.80 1jidA1 GLN 50 HB2 -0.03 -0.06 -0.01 -0.04 2.15 2.01 1jidA1 GLN 50 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 1jidA1 GLN 50 HG2 0.00 0.05 -0.38 -0.04 2.40 2.04 1jidA1 GLN 50 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.18 1jidA1 GLN 50 HE21 0.07 -0.09 -0.00 -0.04 6.97 6.90 1jidA1 GLN 50 HE22 0.04 0.05 -0.23 -0.04 7.69 7.51 1jidA1 ASP 51 H -0.01 0.50 -0.27 -0.55 8.40 8.07 1jidA1 ASP 51 HA 0.00 0.01 0.40 -0.75 4.63 4.29 1jidA1 ASP 51 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1jidA1 ASP 51 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1jidA1 VAL 52 H 0.00 0.54 -0.09 -0.55 8.24 8.14 1jidA1 VAL 52 HA 0.05 0.06 0.35 -0.75 4.13 3.83 1jidA1 VAL 52 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 1jidA1 VAL 52 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 1jidA1 VAL 52 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 1jidA1 CYS 53 H 0.01 0.56 -0.25 -0.55 8.50 8.27 1jidA1 CYS 53 HA -0.01 0.04 0.42 -0.75 4.58 4.28 1jidA1 CYS 53 HB2 -0.06 0.07 0.02 -0.04 2.97 2.96 1jidA1 CYS 53 HB3 -0.13 -0.06 -0.15 -0.04 2.97 2.59 1jidA1 SER 54 H -0.01 0.73 -0.04 -0.55 8.46 8.60 1jidA1 SER 54 HA -0.02 0.20 0.47 -0.75 4.49 4.39 1jidA1 SER 54 HB2 0.00 -0.02 0.12 -0.04 3.95 4.00 1jidA1 SER 54 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 1jidA1 ALA 55 H 0.03 0.44 -0.36 -0.55 8.40 7.97 1jidA1 ALA 55 HA 0.03 -0.00 0.30 -0.75 4.34 3.91 1jidA1 ALA 55 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1jidA1 VAL 56 H 0.04 0.33 -0.39 -0.55 8.24 7.67 1jidA1 VAL 56 HA 0.05 0.11 0.56 -0.75 4.13 4.08 1jidA1 VAL 56 HB 0.09 0.06 0.07 -0.04 2.12 2.30 1jidA1 VAL 56 HG13 -0.24 0.03 -0.03 -0.04 0.97 0.69 1jidA1 VAL 56 HG23 -0.11 -0.03 0.07 -0.04 0.95 0.85 1jidA1 GLY 57 H -0.00 0.49 -0.48 -0.55 8.43 7.89 1jidA1 GLY 57 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1jidA1 GLY 57 HA3 0.01 0.09 0.73 -0.51 4.01 4.33 1jidA1 LEU 58 H -0.09 0.30 -0.12 -0.55 8.37 7.92 1jidA1 LEU 58 HA -0.09 0.06 0.54 -0.75 4.35 4.11 1jidA1 LEU 58 HB2 -0.19 0.09 -0.12 -0.04 1.64 1.38 1jidA1 LEU 58 HB3 -0.21 -0.02 -0.15 -0.04 1.64 1.23 1jidA1 LEU 58 HG -0.35 0.01 -0.14 -0.04 1.64 1.13 1jidA1 LEU 58 HD13 -0.88 -0.02 -0.08 -0.04 0.93 -0.09 1jidA1 LEU 58 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.60 1jidA1 ASN 59 H -0.12 0.17 0.16 -0.55 8.53 8.19 1jidA1 ASN 59 HA -0.00 0.12 0.60 -0.75 4.76 4.72 1jidA1 ASN 59 HB2 -0.03 0.05 0.09 -0.04 2.88 2.94 1jidA1 ASN 59 HB3 -0.17 -0.07 0.21 -0.04 2.79 2.72 1jidA1 ASN 59 HD21 0.32 -0.01 -0.06 -0.04 7.03 7.23 1jidA1 ASN 59 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 1jidA1 VAL 60 H 0.05 0.26 0.21 -0.55 8.24 8.22 1jidA1 VAL 60 HA 0.03 0.29 1.18 -0.75 4.13 4.88 1jidA1 VAL 60 HB -0.07 0.02 0.01 -0.04 2.12 2.04 1jidA1 VAL 60 HG13 -0.11 -0.01 -0.49 -0.04 0.97 0.32 1jidA1 VAL 60 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 1jidA1 PHE 61 H -0.20 0.56 0.36 -0.55 8.34 8.51 1jidA1 PHE 61 HA 0.02 0.14 0.55 -0.75 4.62 4.57 1jidA1 PHE 61 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 1jidA1 PHE 61 HB3 0.05 0.10 -0.05 -0.04 3.06 3.12 1jidA1 PHE 61 HD2 0.10 0.03 -0.29 -0.04 7.28 7.08 1jidA1 PHE 61 HE2 -0.34 -0.00 -0.09 -0.04 7.38 6.90 1jidA1 PHE 61 HZ -0.18 0.08 -0.09 -0.04 7.32 7.09 1jidA1 LEU 62 H 0.17 0.19 0.16 -0.55 8.37 8.34 1jidA1 LEU 62 HA -0.06 0.23 0.99 -0.75 4.35 4.76 1jidA1 LEU 62 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 1jidA1 LEU 62 HB3 0.04 -0.00 0.15 -0.04 1.64 1.79 1jidA1 LEU 62 HG 0.01 -0.10 -0.34 -0.04 1.64 1.16 1jidA1 LEU 62 HD13 -0.04 0.06 -0.22 -0.04 0.93 0.69 1jidA1 LEU 62 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 1jidA1 GLU 63 H -0.05 0.78 0.29 -0.55 8.60 9.08 1jidA1 GLU 63 HA 0.07 0.13 0.81 -0.75 4.29 4.55 1jidA1 GLU 63 HB2 -0.04 0.02 0.25 -0.04 2.09 2.28 1jidA1 GLU 63 HB3 0.03 -0.04 0.12 -0.04 1.99 2.07 1jidA1 GLU 63 HG2 0.25 0.04 -0.12 -0.04 2.34 2.46 1jidA1 GLU 63 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.18 1jidA1 LYS 64 H 0.02 0.27 -0.05 -0.55 8.42 8.10 1jidA1 LYS 64 HA -0.01 0.03 0.32 -0.75 4.32 3.91 1jidA1 LYS 64 HB2 0.01 -0.01 0.03 -0.04 1.87 1.85 1jidA1 LYS 64 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.80 1jidA1 LYS 64 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1jidA1 LYS 64 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1jidA1 LYS 64 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1jidA1 LYS 64 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1jidA1 LYS 64 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 1jidA1 LYS 64 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jidA1 ASN 65 H 0.02 0.02 -0.25 -0.55 8.53 7.77 1jidA1 ASN 65 HA 0.02 0.32 1.01 -0.75 4.76 5.36 1jidA1 ASN 65 HB2 0.02 -0.04 0.02 -0.04 2.88 2.83 1jidA1 ASN 65 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 1jidA1 ASN 65 HD21 0.00 0.02 -0.07 -0.04 7.03 6.95 1jidA1 ASN 65 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1jidA1 LYS 66 H 0.02 0.18 -0.17 -0.55 8.42 7.90 1jidA1 LYS 66 HA 0.06 0.08 0.50 -0.75 4.32 4.20 1jidA1 LYS 66 HB2 -0.00 0.01 0.02 -0.04 1.87 1.85 1jidA1 LYS 66 HB3 0.09 0.08 -0.05 -0.04 1.79 1.86 1jidA1 LYS 66 HG2 0.02 -0.13 0.00 -0.04 1.46 1.32 1jidA1 LYS 66 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1jidA1 LYS 66 HD2 0.06 0.04 0.00 -0.04 1.69 1.75 1jidA1 LYS 66 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1jidA1 LYS 66 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 1jidA1 LYS 66 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1jidA1 MET 67 H 0.11 0.16 0.17 -0.55 8.47 8.36 1jidA1 MET 67 HA 0.13 0.21 0.90 -0.75 4.52 5.01 1jidA1 MET 67 HB2 0.04 -0.06 0.02 -0.04 2.15 2.12 1jidA1 MET 67 HB3 0.03 0.12 -0.09 -0.04 2.03 2.05 1jidA1 MET 67 HG2 0.05 0.06 -0.14 -0.04 2.63 2.56 1jidA1 MET 67 HG3 0.05 0.04 -0.39 -0.04 2.56 2.22 1jidA1 MET 67 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 1jidA1 TYR 68 H 0.14 0.26 0.16 -0.55 8.29 8.30 1jidA1 TYR 68 HA -0.51 0.06 0.61 -0.75 4.56 3.96 1jidA1 TYR 68 HB2 -0.29 0.05 0.11 -0.04 3.06 2.89 1jidA1 TYR 68 HB3 -0.17 0.04 0.17 -0.04 2.98 2.99 1jidA1 TYR 68 HD2 -0.85 0.04 0.03 -0.04 7.15 6.33 1jidA1 TYR 68 HE2 -0.08 0.21 0.03 -0.04 6.85 6.97 1jidA1 SER 69 H -0.40 0.14 0.18 -0.55 8.46 7.84 1jidA1 SER 69 HA -0.16 0.13 0.27 -0.75 4.49 3.98 1jidA1 SER 69 HB2 -0.29 -0.02 0.07 -0.04 3.95 3.66 1jidA1 SER 69 HB3 -0.15 0.02 0.02 -0.04 3.93 3.79 1jidA1 ARG 70 H -1.23 0.02 -0.27 -0.55 8.46 6.43 1jidA1 ARG 70 HA -0.20 0.13 0.53 -0.75 4.34 4.04 1jidA1 ARG 70 HB2 -0.32 0.06 -0.04 -0.04 1.90 1.56 1jidA1 ARG 70 HB3 -0.10 0.01 0.12 -0.04 1.80 1.79 1jidA1 ARG 70 HG2 -0.21 -0.01 -0.05 -0.04 1.67 1.36 1jidA1 ARG 70 HG3 -0.66 -0.12 -0.03 -0.04 1.67 0.83 1jidA1 ARG 70 HD2 0.12 0.03 -0.29 -0.04 3.22 3.04 1jidA1 ARG 70 HD3 -0.01 0.21 0.02 -0.04 3.22 3.41 1jidA1 GLU 71 H -0.21 0.42 -0.43 -0.55 8.60 7.84 1jidA1 GLU 71 HA -0.08 0.08 0.87 -0.75 4.29 4.41 1jidA1 GLU 71 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 1jidA1 GLU 71 HB3 -0.07 0.12 0.17 -0.04 1.99 2.17 1jidA1 GLU 71 HG2 -0.26 0.02 0.06 -0.04 2.34 2.12 1jidA1 GLU 71 HG3 -0.43 0.17 -0.14 -0.04 2.34 1.90 1jidA1 TRP 72 H -0.00 0.11 0.12 -0.55 7.97 7.65 1jidA1 TRP 72 HA -0.08 0.20 0.47 -0.75 4.62 4.46 1jidA1 TRP 72 HB2 -0.06 -0.01 0.08 -0.04 3.23 3.20 1jidA1 TRP 72 HB3 -0.07 0.04 0.06 -0.04 3.23 3.22 1jidA1 TRP 72 HD1 -0.09 0.06 0.11 -0.04 7.22 7.26 1jidA1 TRP 72 HE1 -0.08 0.01 0.03 -0.04 10.20 10.12 1jidA1 TRP 72 HE3 -0.04 0.02 -0.13 -0.04 7.59 7.40 1jidA1 TRP 72 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.37 1jidA1 TRP 72 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 1jidA1 TRP 72 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 1jidA1 ASN 73 H -1.44 0.04 -0.08 -0.55 8.53 6.50 1jidA1 ASN 73 HA -1.19 0.06 0.58 -0.75 4.76 3.45 1jidA1 ASN 73 HB2 -1.69 0.01 0.10 -0.04 2.88 1.25 1jidA1 ASN 73 HB3 -1.46 0.04 0.11 -0.04 2.79 1.44 1jidA1 ASN 73 HD21 -0.08 0.00 0.01 -0.04 7.03 6.92 1jidA1 ASN 73 HD22 -0.48 0.03 0.01 -0.04 7.74 7.26 1jidA1 ARG 74 H -0.24 0.14 0.16 -0.55 8.46 7.97 1jidA1 ARG 74 HA -0.06 0.24 0.50 -0.75 4.34 4.26 1jidA1 ARG 74 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 1jidA1 ARG 74 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 1jidA1 ARG 74 HG2 -0.04 0.07 -0.08 -0.04 1.67 1.57 1jidA1 ARG 74 HG3 -0.09 0.08 0.08 -0.04 1.67 1.69 1jidA1 ARG 74 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 1jidA1 ARG 74 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 1jidA1 ASP 75 H 0.05 0.02 -0.34 -0.55 8.40 7.58 1jidA1 ASP 75 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1jidA1 ASP 75 HB2 0.16 0.03 0.03 -0.04 2.71 2.89 1jidA1 ASP 75 HB3 -0.05 -0.10 0.03 -0.04 2.70 2.54 1jidA1 VAL 76 H -0.03 0.12 0.18 -0.55 8.24 7.97 1jidA1 VAL 76 HA -0.02 0.16 0.34 -0.75 4.13 3.85 1jidA1 VAL 76 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 1jidA1 VAL 76 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 1jidA1 VAL 76 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 1jidA1 GLN 77 H -0.18 -0.00 -0.27 -0.55 8.47 7.47 1jidA1 GLN 77 HA -0.16 0.09 0.38 -0.75 4.36 3.91 1jidA1 GLN 77 HB2 -0.31 0.05 0.07 -0.04 2.15 1.92 1jidA1 GLN 77 HB3 -0.23 -0.04 0.07 -0.04 2.02 1.78 1jidA1 GLN 77 HG2 -0.54 -0.14 -0.06 -0.04 2.40 1.63 1jidA1 GLN 77 HG3 -1.49 0.12 -0.28 -0.04 2.39 0.70 1jidA1 GLN 77 HE21 -0.20 0.00 -0.04 -0.04 6.97 6.69 1jidA1 GLN 77 HE22 -1.39 0.03 -0.11 -0.04 7.69 6.18 1jidA1 TYR 78 H -0.17 0.43 -0.37 -0.55 8.29 7.63 1jidA1 TYR 78 HA -0.04 0.10 0.73 -0.75 4.56 4.60 1jidA1 TYR 78 HB2 -0.09 0.18 -0.00 -0.04 3.06 3.11 1jidA1 TYR 78 HB3 -0.07 -0.08 0.15 -0.04 2.98 2.95 1jidA1 TYR 78 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.95 1jidA1 TYR 78 HE2 -0.10 -0.04 -0.04 -0.04 6.85 6.63 1jidA1 ARG 79 H -0.00 0.37 -0.26 -0.55 8.46 8.02 1jidA1 ARG 79 HA 0.07 0.11 0.75 -0.75 4.34 4.52 1jidA1 ARG 79 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1jidA1 ARG 79 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 1jidA1 ARG 79 HG2 0.04 -0.01 -0.18 -0.04 1.67 1.48 1jidA1 ARG 79 HG3 0.03 0.09 -0.19 -0.04 1.67 1.56 1jidA1 ARG 79 HD2 0.00 -0.09 0.01 -0.04 3.22 3.11 1jidA1 ARG 79 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1jidA1 GLY 80 H 0.05 0.67 0.16 -0.55 8.43 8.77 1jidA1 GLY 80 HA2 -0.02 0.08 0.44 -0.51 4.01 4.00 1jidA1 GLY 80 HA3 -0.02 0.01 0.93 -0.51 4.01 4.42 1jidA1 ARG 81 H -0.09 0.40 0.26 -0.55 8.46 8.48 1jidA1 ARG 81 HA -0.34 0.21 0.81 -0.75 4.34 4.27 1jidA1 ARG 81 HB2 -0.31 0.03 -0.23 -0.04 1.90 1.35 1jidA1 ARG 81 HB3 -0.22 -0.08 0.05 -0.04 1.80 1.51 1jidA1 ARG 81 HG2 -0.43 0.04 -0.26 -0.04 1.67 0.97 1jidA1 ARG 81 HG3 -1.08 0.00 -0.16 -0.04 1.67 0.40 1jidA1 ARG 81 HD2 -0.63 -0.00 -0.12 -0.04 3.22 2.42 1jidA1 ARG 81 HD3 -0.55 -0.00 -0.14 -0.04 3.22 2.48 1jidA1 VAL 82 H -0.28 0.67 0.33 -0.55 8.24 8.41 1jidA1 VAL 82 HA -0.20 0.17 1.03 -0.75 4.13 4.38 1jidA1 VAL 82 HB -0.15 0.00 0.06 -0.04 2.12 2.00 1jidA1 VAL 82 HG13 -0.13 0.01 -0.27 -0.04 0.97 0.54 1jidA1 VAL 82 HG23 -0.10 -0.05 -0.14 -0.04 0.95 0.62 1jidA1 ARG 83 H -0.47 0.67 0.38 -0.55 8.46 8.48 1jidA1 ARG 83 HA -0.22 0.43 0.92 -0.75 4.34 4.71 1jidA1 ARG 83 HB2 -1.67 -0.12 0.12 -0.04 1.90 0.19 1jidA1 ARG 83 HB3 -0.32 0.08 -0.06 -0.04 1.80 1.46 1jidA1 ARG 83 HG2 -0.57 -0.09 -0.15 -0.04 1.67 0.82 1jidA1 ARG 83 HG3 -0.57 -0.01 -0.09 -0.04 1.67 0.95 1jidA1 ARG 83 HD2 -0.23 0.08 -0.18 -0.04 3.22 2.84 1jidA1 ARG 83 HD3 -0.19 -0.10 -0.18 -0.04 3.22 2.71 1jidA1 VAL 84 H -0.07 0.60 0.16 -0.55 8.24 8.38 1jidA1 VAL 84 HA -0.18 0.26 1.00 -0.75 4.13 4.46 1jidA1 VAL 84 HB -0.12 -0.07 -0.06 -0.04 2.12 1.82 1jidA1 VAL 84 HG13 -0.21 0.01 -0.28 -0.04 0.97 0.44 1jidA1 VAL 84 HG23 -0.14 0.01 -0.40 -0.04 0.95 0.38 1jidA1 GLN 85 H -0.53 0.64 0.26 -0.55 8.47 8.29 1jidA1 GLN 85 HA -0.79 0.10 0.77 -0.75 4.36 3.68 1jidA1 GLN 85 HB2 -1.73 0.01 0.09 -0.04 2.15 0.48 1jidA1 GLN 85 HB3 -0.48 -0.08 0.19 -0.04 2.02 1.62 1jidA1 GLN 85 HG2 -0.25 -0.07 -0.22 -0.04 2.40 1.82 1jidA1 GLN 85 HG3 -0.42 0.23 0.08 -0.04 2.39 2.23 1jidA1 GLN 85 HE21 0.01 -0.13 -0.05 -0.04 6.97 6.75 1jidA1 GLN 85 HE22 -0.03 0.49 -0.17 -0.04 7.69 7.94 1jidA1 LEU 86 H -0.15 0.17 0.23 -0.55 8.37 8.07 1jidA1 LEU 86 HA -0.08 0.20 0.89 -0.75 4.35 4.60 1jidA1 LEU 86 HB2 -0.03 0.01 0.10 -0.04 1.64 1.68 1jidA1 LEU 86 HB3 -0.01 0.05 -0.06 -0.04 1.64 1.57 1jidA1 LEU 86 HG -0.06 0.02 -0.13 -0.04 1.64 1.43 1jidA1 LEU 86 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 1jidA1 LEU 86 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.68 1jidA1 LYS 87 H -0.06 0.14 0.11 -0.55 8.42 8.05 1jidA1 LYS 87 HA -0.02 0.18 0.93 -0.75 4.32 4.67 1jidA1 LYS 87 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.75 1jidA1 LYS 87 HB3 0.01 0.02 -0.19 -0.04 1.79 1.58 1jidA1 LYS 87 HG2 0.00 0.07 -0.34 -0.04 1.46 1.15 1jidA1 LYS 87 HG3 -0.00 -0.15 -0.48 -0.04 1.46 0.78 1jidA1 LYS 87 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1jidA1 LYS 87 HD3 0.01 0.11 0.00 -0.04 1.68 1.76 1jidA1 LYS 87 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1jidA1 LYS 87 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1jidA1 GLN 88 H -0.00 0.79 0.05 -0.55 8.47 8.76 1jidA1 GLN 88 HA 0.01 0.14 0.42 -0.75 4.36 4.18 1jidA1 GLN 88 HB2 0.01 -0.09 -0.03 -0.04 2.15 1.99 1jidA1 GLN 88 HB3 0.01 -0.12 0.08 -0.04 2.02 1.95 1jidA1 GLN 88 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 1jidA1 GLN 88 HG3 -0.01 0.15 -0.26 -0.04 2.39 2.23 1jidA1 GLN 88 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1jidA1 GLN 88 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.59 1jidA1 GLU 89 H 0.03 0.19 0.12 -0.55 8.60 8.39 1jidA1 GLU 89 HA 0.04 -0.04 0.32 -0.75 4.29 3.86 1jidA1 GLU 89 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1jidA1 GLU 89 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1jidA1 GLU 89 HG2 0.02 0.06 -0.15 -0.04 2.34 2.22 1jidA1 GLU 89 HG3 0.03 -0.06 0.09 -0.04 2.34 2.35 1jidA1 ASP 90 H 0.01 0.04 -0.26 -0.55 8.40 7.65 1jidA1 ASP 90 HA 0.01 0.18 0.46 -0.75 4.63 4.52 1jidA1 ASP 90 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 1jidA1 ASP 90 HB3 0.01 -0.00 0.06 -0.04 2.70 2.73 1jidA1 GLY 91 H 0.02 0.63 -0.62 -0.55 8.43 7.91 1jidA1 GLY 91 HA2 0.01 0.04 0.27 -0.51 4.01 3.83 1jidA1 GLY 91 HA3 0.01 0.13 0.52 -0.51 4.01 4.16 1jidA1 SER 92 H 0.01 -0.04 -0.43 -0.55 8.46 7.45 1jidA1 SER 92 HA 0.00 0.14 0.52 -0.75 4.49 4.40 1jidA1 SER 92 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1jidA1 SER 92 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 1jidA1 LEU 93 H -0.00 0.08 0.11 -0.55 8.37 8.01 1jidA1 LEU 93 HA -0.00 0.22 0.47 -0.75 4.35 4.29 1jidA1 LEU 93 HB2 -0.00 -0.09 -0.06 -0.04 1.64 1.45 1jidA1 LEU 93 HB3 0.01 0.07 -0.16 -0.04 1.64 1.51 1jidA1 LEU 93 HG 0.00 -0.06 0.08 -0.04 1.64 1.62 1jidA1 LEU 93 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 1jidA1 LEU 93 HD23 0.01 0.08 0.06 -0.04 0.89 0.99 1jidA1 CYS 94 H -0.01 0.74 0.24 -0.55 8.50 8.92 1jidA1 CYS 94 HA -0.01 0.02 0.52 -0.75 4.58 4.35 1jidA1 CYS 94 HB2 -0.03 0.07 0.04 -0.04 2.97 3.01 1jidA1 CYS 94 HB3 -0.03 0.00 -0.05 -0.04 2.97 2.85 1jidA1 LEU 95 H 0.03 0.25 -0.06 -0.55 8.37 8.06 1jidA1 LEU 95 HA 0.00 0.15 0.71 -0.75 4.35 4.46 1jidA1 LEU 95 HB2 0.24 0.00 0.02 -0.04 1.64 1.87 1jidA1 LEU 95 HB3 0.05 -0.09 -0.04 -0.04 1.64 1.52 1jidA1 LEU 95 HG 0.04 -0.04 -0.47 -0.04 1.64 1.14 1jidA1 LEU 95 HD13 0.13 0.03 -0.23 -0.04 0.93 0.83 1jidA1 LEU 95 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1jidA1 VAL 96 H -0.04 0.23 0.06 -0.55 8.24 7.94 1jidA1 VAL 96 HA -0.04 0.08 0.23 -0.75 4.13 3.64 1jidA1 VAL 96 HB -0.05 0.03 0.05 -0.04 2.12 2.10 1jidA1 VAL 96 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1jidA1 VAL 96 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1jidA1 GLN 97 H -0.18 0.03 -0.41 -0.55 8.47 7.37 1jidA1 GLN 97 HA -0.30 0.07 0.39 -0.75 4.36 3.76 1jidA1 GLN 97 HB2 -0.34 -0.01 0.04 -0.04 2.15 1.80 1jidA1 GLN 97 HB3 -0.54 -0.01 -0.02 -0.04 2.02 1.41 1jidA1 GLN 97 HG2 -2.36 0.02 -0.20 -0.04 2.40 -0.19 1jidA1 GLN 97 HG3 -0.65 -0.01 0.06 -0.04 2.39 1.74 1jidA1 GLN 97 HE21 -0.14 0.02 -0.01 -0.04 6.97 6.80 1jidA1 GLN 97 HE22 -0.25 -0.02 -0.01 -0.04 7.69 7.37 1jidA1 PHE 98 H -0.08 0.58 -0.49 -0.55 8.34 7.80 1jidA1 PHE 98 HA -0.04 0.12 0.92 -0.75 4.62 4.86 1jidA1 PHE 98 HB2 -0.08 0.02 0.13 -0.04 3.15 3.17 1jidA1 PHE 98 HB3 -0.06 -0.03 0.04 -0.04 3.06 2.96 1jidA1 PHE 98 HD2 -0.09 -0.05 -0.22 -0.04 7.28 6.88 1jidA1 PHE 98 HE2 -0.20 0.08 -0.09 -0.04 7.38 7.13 1jidA1 PHE 98 HZ -1.17 0.02 -0.06 -0.04 7.32 6.07 1jidA1 PRO 99 HA 0.02 0.11 0.56 -0.51 4.44 4.63 1jidA1 PRO 99 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1jidA1 PRO 99 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 1jidA1 PRO 99 HG2 0.02 -0.09 0.04 -0.04 2.03 1.96 1jidA1 PRO 99 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1jidA1 PRO 99 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 1jidA1 PRO 99 HD3 -0.06 0.32 -0.28 -0.04 3.65 3.59 1jidA1 SER 100 H 0.09 0.15 -0.16 -0.55 8.46 7.99 1jidA1 SER 100 HA 0.03 0.29 0.91 -0.75 4.49 4.97 1jidA1 SER 100 HB2 0.02 -0.09 0.10 -0.04 3.95 3.94 1jidA1 SER 100 HB3 0.02 0.17 -0.24 -0.04 3.93 3.84 1jidA1 ARG 101 H 0.02 0.23 0.16 -0.55 8.46 8.33 1jidA1 ARG 101 HA 0.02 0.13 0.41 -0.75 4.34 4.15 1jidA1 ARG 101 HB2 0.01 -0.03 0.13 -0.04 1.90 1.98 1jidA1 ARG 101 HB3 0.03 0.08 0.03 -0.04 1.80 1.90 1jidA1 ARG 101 HG2 0.03 0.03 0.07 -0.04 1.67 1.76 1jidA1 ARG 101 HG3 0.02 -0.03 0.13 -0.04 1.67 1.75 1jidA1 ARG 101 HD2 0.01 -0.02 0.08 -0.04 3.22 3.26 1jidA1 ARG 101 HD3 0.02 0.05 0.07 -0.04 3.22 3.32 1jidA1 LYS 102 H 0.02 0.10 -0.11 -0.55 8.42 7.88 1jidA1 LYS 102 HA 0.02 0.12 0.33 -0.75 4.32 4.04 1jidA1 LYS 102 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1jidA1 LYS 102 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1jidA1 LYS 102 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1jidA1 LYS 102 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 1jidA1 LYS 102 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1jidA1 LYS 102 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1jidA1 LYS 102 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.91 1jidA1 LYS 102 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 1jidA1 SER 103 H 0.07 0.04 -0.37 -0.55 8.46 7.66 1jidA1 SER 103 HA 0.11 0.06 0.35 -0.75 4.49 4.26 1jidA1 SER 103 HB2 0.11 0.19 0.17 -0.04 3.95 4.37 1jidA1 SER 103 HB3 0.07 -0.07 0.13 -0.04 3.93 4.02 1jidA1 VAL 104 H 0.11 0.33 -0.29 -0.55 8.24 7.84 1jidA1 VAL 104 HA 0.03 0.07 0.42 -0.75 4.13 3.90 1jidA1 VAL 104 HB -0.02 0.09 0.09 -0.04 2.12 2.24 1jidA1 VAL 104 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 1jidA1 VAL 104 HG23 -0.24 0.03 -0.05 -0.04 0.95 0.65 1jidA1 MET 105 H 0.07 0.54 -0.07 -0.55 8.47 8.46 1jidA1 MET 105 HA 0.06 -0.00 0.34 -0.75 4.52 4.16 1jidA1 MET 105 HB2 0.05 0.07 0.09 -0.04 2.15 2.32 1jidA1 MET 105 HB3 0.06 -0.01 -0.12 -0.04 2.03 1.92 1jidA1 MET 105 HG2 0.12 -0.06 -0.05 -0.04 2.63 2.60 1jidA1 MET 105 HG3 0.07 0.17 -0.00 -0.04 2.56 2.75 1jidA1 MET 105 HE3 -0.02 -0.00 -0.18 -0.04 2.10 1.86 1jidA1 LEU 106 H 0.09 0.61 -0.13 -0.55 8.37 8.40 1jidA1 LEU 106 HA 0.05 0.06 0.42 -0.75 4.35 4.12 1jidA1 LEU 106 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1jidA1 LEU 106 HB3 0.06 -0.01 0.01 -0.04 1.64 1.65 1jidA1 LEU 106 HG 0.05 0.05 0.03 -0.04 1.64 1.73 1jidA1 LEU 106 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 1jidA1 LEU 106 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1jidA1 TYR 107 H 0.27 0.44 -0.24 -0.55 8.29 8.21 1jidA1 TYR 107 HA 0.09 0.02 0.38 -0.75 4.56 4.30 1jidA1 TYR 107 HB2 0.36 0.06 0.13 -0.04 3.06 3.57 1jidA1 TYR 107 HB3 0.18 0.06 0.17 -0.04 2.98 3.35 1jidA1 TYR 107 HD2 0.06 -0.01 -0.11 -0.04 7.15 7.05 1jidA1 TYR 107 HE2 0.06 0.09 -0.07 -0.04 6.85 6.89 1jidA1 ALA 108 H 0.14 0.66 -0.06 -0.55 8.40 8.59 1jidA1 ALA 108 HA -0.08 -0.02 0.34 -0.75 4.34 3.82 1jidA1 ALA 108 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1jidA1 ALA 109 H 0.00 0.51 -0.31 -0.55 8.40 8.06 1jidA1 ALA 109 HA -0.02 -0.08 0.32 -0.75 4.34 3.80 1jidA1 ALA 109 HB3 0.00 0.06 0.09 -0.04 1.41 1.53 1jidA1 GLU 110 H -0.08 0.48 -0.22 -0.55 8.60 8.23 1jidA1 GLU 110 HA -0.06 0.04 0.51 -0.75 4.29 4.03 1jidA1 GLU 110 HB2 -0.05 0.03 0.14 -0.04 2.09 2.17 1jidA1 GLU 110 HB3 -0.21 0.12 0.21 -0.04 1.99 2.07 1jidA1 GLU 110 HG2 -0.10 -0.03 -0.11 -0.04 2.34 2.06 1jidA1 GLU 110 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1jidA1 MET 111 H -0.28 0.47 -0.10 -0.55 8.47 8.02 1jidA1 MET 111 HA -0.14 0.07 0.43 -0.75 4.52 4.12 1jidA1 MET 111 HB2 -0.26 0.02 0.06 -0.04 2.15 1.92 1jidA1 MET 111 HB3 -0.15 -0.08 -0.02 -0.04 2.03 1.74 1jidA1 MET 111 HG2 -0.99 0.21 0.03 -0.04 2.63 1.84 1jidA1 MET 111 HG3 -0.85 -0.03 -0.05 -0.04 2.56 1.59 1jidA1 MET 111 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1jidA1 ILE 112 H -0.09 0.62 -0.04 -0.55 8.25 8.19 1jidA1 ILE 112 HA -0.04 -0.07 0.34 -0.75 4.18 3.66 1jidA1 ILE 112 HB -0.04 0.19 0.08 -0.04 1.89 2.07 1jidA1 ILE 112 HG12 -0.03 -0.11 -0.10 -0.04 1.49 1.21 1jidA1 ILE 112 HG13 -0.05 0.15 -0.00 -0.04 1.21 1.27 1jidA1 ILE 112 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.66 1jidA1 ILE 112 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.59 1jidA1 PRO 113 HA -0.02 0.01 0.47 -0.51 4.44 4.39 1jidA1 PRO 113 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.24 1jidA1 PRO 113 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 1jidA1 PRO 113 HG2 -0.03 0.12 0.07 -0.04 2.03 2.15 1jidA1 PRO 113 HG3 -0.02 -0.11 0.05 -0.04 2.03 1.91 1jidA1 PRO 113 HD2 -0.05 0.40 -0.25 -0.04 3.68 3.75 1jidA1 PRO 113 HD3 -0.05 0.18 -0.04 -0.04 3.65 3.70 1jidA1 LYS 114 H -0.04 0.39 -0.53 -0.55 8.42 7.68 1jidA1 LYS 114 HA -0.02 0.11 0.64 -0.75 4.32 4.30 1jidA1 LYS 114 HB2 -0.04 0.14 0.08 -0.04 1.87 2.01 1jidA1 LYS 114 HB3 -0.02 -0.11 0.12 -0.04 1.79 1.74 1jidA1 LYS 114 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1jidA1 LYS 114 HG3 -0.04 0.07 -0.02 -0.04 1.46 1.42 1jidA1 LYS 114 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.61 1jidA1 LYS 114 HD3 -0.03 -0.08 -0.00 -0.04 1.68 1.53 1jidA1 LYS 114 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1jidA1 LYS 114 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1jidA1 LEU 115 H -0.02 0.44 -0.29 -0.55 8.37 7.95 1jidA1 LEU 115 HA -0.01 -0.02 0.48 -0.75 4.35 4.04 1jidA1 LEU 115 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 1jidA1 LEU 115 HB3 -0.01 -0.21 -0.01 -0.04 1.64 1.37 1jidA1 LEU 115 HG -0.03 0.15 0.07 -0.04 1.64 1.79 1jidA1 LEU 115 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 1jidA1 LEU 115 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1jidA1 LYS 116 H -0.01 0.10 0.20 -0.55 8.42 8.16 1jidA1 LYS 116 HA -0.01 0.13 0.34 -0.75 4.32 4.03 1jidA1 LYS 116 HB2 -0.00 0.02 0.17 -0.04 1.87 2.02 1jidA1 LYS 116 HB3 -0.00 -0.08 0.12 -0.04 1.79 1.78 1jidA1 LYS 116 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.34 1jidA1 LYS 116 HG3 -0.00 0.05 0.07 -0.04 1.46 1.54 1jidA1 LYS 116 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 1jidA1 LYS 116 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1jidA1 LYS 116 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1jidA1 LYS 116 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1jidA1 THR 117 H -0.01 -0.05 -0.36 -0.55 8.28 7.31 1jidA1 THR 117 HA -0.01 0.05 0.22 -0.75 4.39 3.90 1jidA1 THR 117 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1jidA1 THR 117 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 1jidA1 ARG 118 H -0.01 0.84 -0.61 -0.55 8.46 8.13 1jidA1 ARG 118 HA -0.01 0.13 0.74 -0.75 4.34 4.45 1jidA1 ARG 118 HB2 -0.01 0.18 0.04 -0.04 1.90 2.06 1jidA1 ARG 118 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1jidA1 ARG 118 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.57 1jidA1 ARG 118 HG3 -0.02 -0.12 -0.18 -0.04 1.67 1.31 1jidA1 ARG 118 HD2 -0.02 0.26 -0.08 -0.04 3.22 3.34 1jidA1 ARG 118 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12