============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 25.602 -17.554 5.326 -99.200 -91.000 TYR 16 0.840 28.613 6.207 20.014 -99.200 -91.000 TYR 18 0.840 24.590 -0.497 22.835 -99.200 -91.000 TYR 24 0.840 19.359 -5.084 28.643 -99.200 -91.000 PHE 28 1.000 9.991 5.994 24.436 -99.200 -91.000 TYR 35 0.840 24.180 -9.422 23.538 -99.200 -91.000 HIS 59 0.900 15.400 -9.186 -0.939 -99.200 -91.000 TYR 63 0.840 10.267 -9.086 -3.288 -99.200 -91.000 TYR 70 0.840 0.196 -9.864 -2.996 -99.200 -91.000 TYR 80 0.840 7.034 -2.259 1.198 -99.200 -91.000 PHE 86 1.000 24.249 -5.499 1.021 -99.200 -91.000 PHE 87 1.000 25.236 1.428 5.731 -99.200 -91.000 PHE 96 1.000 28.699 -6.517 4.704 -99.200 -91.000 PHE 98 1.000 27.283 -8.621 10.591 -99.200 -91.000 TYR 101 0.840 14.842 -9.314 18.946 -99.200 -91.000 PHE 104 1.000 16.659 -18.483 24.292 -99.200 -91.000 HIS 114 0.900 21.346 -11.795 29.250 -99.200 -91.000 TYR 143 0.840 27.010 -13.076 8.433 -99.200 -91.000 TYR 148 0.840 12.903 -8.305 7.282 -99.200 -91.000 TRP 150 1.040 4.838 -7.638 1.206 -99.200 -91.000 TRP6 150 1.020 5.493 -9.440 -0.184 -99.200 -91.000 TRP 174 1.040 33.752 18.449 24.619 -99.200 -91.000 TRP6 174 1.020 33.592 19.994 26.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je5A1 MET 1 HA 0.01 -0.04 0.10 -0.75 4.52 3.83 1je5A1 ALA 2 H -0.02 0.21 -0.02 -0.55 8.40 8.02 1je5A1 ALA 2 HA 0.01 0.10 0.49 -0.75 4.34 4.19 1je5A1 ALA 2 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1je5A1 LYS 3 H 0.02 0.27 -0.24 -0.55 8.42 7.92 1je5A1 LYS 3 HA -0.01 0.14 0.56 -0.75 4.32 4.26 1je5A1 LYS 3 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 1je5A1 LYS 3 HB3 0.02 -0.17 0.21 -0.04 1.79 1.82 1je5A1 LYS 3 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.42 1je5A1 LYS 3 HG3 -0.01 -0.00 -0.13 -0.04 1.46 1.28 1je5A1 LYS 3 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.66 1je5A1 LYS 3 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1je5A1 LYS 3 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1je5A1 LYS 3 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.87 1je5A1 LYS 4 H 0.02 0.11 0.14 -0.55 8.42 8.13 1je5A1 LYS 4 HA -0.12 0.08 0.61 -0.75 4.32 4.13 1je5A1 LYS 4 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 1je5A1 LYS 4 HB3 0.06 -0.03 0.21 -0.04 1.79 1.99 1je5A1 LYS 4 HG2 -0.72 0.02 -0.16 -0.04 1.46 0.55 1je5A1 LYS 4 HG3 -0.28 0.02 0.03 -0.04 1.46 1.19 1je5A1 LYS 4 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1je5A1 LYS 4 HD3 0.11 -0.01 0.01 -0.04 1.68 1.74 1je5A1 LYS 4 HE2 -0.27 -0.00 -0.04 -0.04 2.99 2.64 1je5A1 LYS 4 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.78 1je5A1 ILE 5 H -0.20 0.16 0.13 -0.55 8.25 7.80 1je5A1 ILE 5 HA -0.05 0.27 0.91 -0.75 4.18 4.55 1je5A1 ILE 5 HB -0.12 -0.05 0.05 -0.04 1.89 1.73 1je5A1 ILE 5 HG12 -0.07 0.18 -0.30 -0.04 1.49 1.27 1je5A1 ILE 5 HG13 -0.06 -0.02 -0.13 -0.04 1.21 0.96 1je5A1 ILE 5 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1je5A1 ILE 5 HD13 -0.01 0.01 -0.40 -0.04 0.88 0.44 1je5A1 PHE 6 H -0.10 0.89 0.40 -0.55 8.34 8.97 1je5A1 PHE 6 HA -0.24 0.14 0.85 -0.75 4.62 4.62 1je5A1 PHE 6 HB2 -1.60 0.01 -0.04 -0.04 3.15 1.47 1je5A1 PHE 6 HB3 -0.43 -0.01 -0.01 -0.04 3.06 2.58 1je5A1 PHE 6 HD2 -0.20 0.11 -0.00 -0.04 7.28 7.15 1je5A1 PHE 6 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.27 1je5A1 PHE 6 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1je5A1 THR 7 H -0.02 0.19 0.17 -0.55 8.28 8.08 1je5A1 THR 7 HA 0.00 0.26 1.12 -0.75 4.39 5.02 1je5A1 THR 7 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1je5A1 THR 7 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.13 1je5A1 SER 8 H 0.07 0.69 0.31 -0.55 8.46 8.98 1je5A1 SER 8 HA 0.08 0.07 0.53 -0.75 4.49 4.41 1je5A1 SER 8 HB2 -0.15 -0.05 0.10 -0.04 3.95 3.81 1je5A1 SER 8 HB3 -0.14 0.02 0.07 -0.04 3.93 3.84 1je5A1 ALA 9 H -0.10 0.06 0.07 -0.55 8.40 7.88 1je5A1 ALA 9 HA -0.03 0.08 0.49 -0.75 4.34 4.13 1je5A1 ALA 9 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 1je5A1 LEU 10 H -0.02 0.05 0.15 -0.55 8.37 8.00 1je5A1 LEU 10 HA -0.02 0.18 0.51 -0.75 4.35 4.26 1je5A1 LEU 10 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 1je5A1 LEU 10 HB3 -0.01 -0.07 0.16 -0.04 1.64 1.68 1je5A1 LEU 10 HG -0.01 0.07 -0.18 -0.04 1.64 1.48 1je5A1 LEU 10 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.82 1je5A1 LEU 10 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1je5A1 GLY 11 H -0.01 0.69 0.42 -0.55 8.43 8.98 1je5A1 GLY 11 HA2 0.01 0.18 0.95 -0.51 4.01 4.64 1je5A1 GLY 11 HA3 0.02 -0.04 0.14 -0.51 4.01 3.62 1je5A1 THR 12 H 0.03 0.62 0.36 -0.55 8.28 8.74 1je5A1 THR 12 HA 0.00 0.35 1.07 -0.75 4.39 5.06 1je5A1 THR 12 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 1je5A1 THR 12 HG23 -0.00 0.05 -0.13 -0.04 1.22 1.10 1je5A1 ALA 13 H 0.00 0.68 0.26 -0.55 8.40 8.79 1je5A1 ALA 13 HA 0.03 0.15 0.64 -0.75 4.34 4.41 1je5A1 ALA 13 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1je5A1 GLU 14 H 0.03 0.56 0.40 -0.55 8.60 9.05 1je5A1 GLU 14 HA -0.01 0.05 0.65 -0.75 4.29 4.23 1je5A1 GLU 14 HB2 0.05 -0.04 0.17 -0.04 2.09 2.23 1je5A1 GLU 14 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 1je5A1 GLU 14 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1je5A1 GLU 14 HG3 0.07 -0.04 -0.03 -0.04 2.34 2.31 1je5A1 PRO 15 HA -0.25 -0.06 0.53 -0.51 4.44 4.16 1je5A1 PRO 15 HB2 -1.17 0.08 0.05 -0.04 2.28 1.20 1je5A1 PRO 15 HB3 -0.36 -0.02 0.17 -0.04 2.02 1.77 1je5A1 PRO 15 HG2 -0.14 0.07 0.05 -0.04 2.03 1.97 1je5A1 PRO 15 HG3 -0.15 0.05 0.08 -0.04 2.03 1.98 1je5A1 PRO 15 HD2 -0.03 0.09 0.24 -0.04 3.68 3.94 1je5A1 PRO 15 HD3 -0.08 0.11 0.22 -0.04 3.65 3.86 1je5A1 TYR 16 H -0.36 0.04 0.20 -0.55 8.29 7.61 1je5A1 TYR 16 HA -0.14 0.04 0.36 -0.75 4.56 4.06 1je5A1 TYR 16 HB2 0.04 0.17 0.08 -0.04 3.06 3.32 1je5A1 TYR 16 HB3 0.03 0.02 0.15 -0.04 2.98 3.13 1je5A1 TYR 16 HD2 -0.00 0.06 -0.06 -0.04 7.15 7.11 1je5A1 TYR 16 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1je5A1 ALA 17 H -0.06 0.04 0.01 -0.55 8.40 7.85 1je5A1 ALA 17 HA 0.11 0.13 0.58 -0.75 4.34 4.40 1je5A1 ALA 17 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 1je5A1 TYR 18 H 0.24 0.76 0.29 -0.55 8.29 9.02 1je5A1 TYR 18 HA 0.06 0.10 0.90 -0.75 4.56 4.87 1je5A1 TYR 18 HB2 0.02 -0.12 0.38 -0.04 3.06 3.30 1je5A1 TYR 18 HB3 -0.04 0.12 0.31 -0.04 2.98 3.33 1je5A1 TYR 18 HD2 0.01 0.06 -0.22 -0.04 7.15 6.96 1je5A1 TYR 18 HE2 0.03 0.01 -0.04 -0.04 6.85 6.82 1je5A1 ILE 19 H 0.09 -0.01 0.07 -0.55 8.25 7.86 1je5A1 ILE 19 HA 0.24 0.22 0.93 -0.75 4.18 4.82 1je5A1 ILE 19 HB 0.05 -0.08 0.04 -0.04 1.89 1.87 1je5A1 ILE 19 HG12 0.05 0.02 -0.19 -0.04 1.49 1.34 1je5A1 ILE 19 HG13 0.10 0.02 -0.44 -0.04 1.21 0.86 1je5A1 ILE 19 HG23 0.01 0.01 -0.26 -0.04 0.93 0.65 1je5A1 ILE 19 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1je5A1 ALA 20 H 0.09 -0.04 0.16 -0.55 8.40 8.06 1je5A1 ALA 20 HA 0.09 0.10 0.43 -0.75 4.34 4.21 1je5A1 ALA 20 HB3 0.06 0.07 -0.06 -0.04 1.41 1.44 1je5A1 LYS 21 H 0.20 0.10 -0.24 -0.55 8.42 7.93 1je5A1 LYS 21 HA 0.25 0.16 0.50 -0.75 4.32 4.47 1je5A1 LYS 21 HB2 0.16 0.07 0.04 -0.04 1.87 2.10 1je5A1 LYS 21 HB3 0.14 0.05 -0.13 -0.04 1.79 1.82 1je5A1 LYS 21 HG2 0.11 -0.19 -0.11 -0.04 1.46 1.23 1je5A1 LYS 21 HG3 0.19 0.06 -0.23 -0.04 1.46 1.44 1je5A1 LYS 21 HD2 0.15 0.07 -0.06 -0.04 1.69 1.81 1je5A1 LYS 21 HD3 0.10 -0.01 -0.07 -0.04 1.68 1.65 1je5A1 LYS 21 HE2 0.08 0.00 -0.03 -0.04 2.99 3.00 1je5A1 LYS 21 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.88 1je5A1 PRO 22 HA -0.33 0.24 0.62 -0.51 4.44 4.47 1je5A1 PRO 22 HB2 -0.81 -0.11 -0.14 -0.04 2.28 1.18 1je5A1 PRO 22 HB3 -1.55 0.05 -0.22 -0.04 2.02 0.27 1je5A1 PRO 22 HG2 -0.79 0.01 -0.05 -0.04 2.03 1.17 1je5A1 PRO 22 HG3 -0.32 0.06 -0.00 -0.04 2.03 1.73 1je5A1 PRO 22 HD2 0.12 0.09 0.17 -0.04 3.68 4.01 1je5A1 PRO 22 HD3 -0.10 0.18 0.04 -0.04 3.65 3.73 1je5A1 ASP 23 H -0.51 0.78 0.35 -0.55 8.40 8.48 1je5A1 ASP 23 HA -0.56 0.10 0.74 -0.75 4.63 4.16 1je5A1 ASP 23 HB2 -1.88 0.05 0.15 -0.04 2.71 0.99 1je5A1 ASP 23 HB3 -0.57 0.03 0.32 -0.04 2.70 2.43 1je5A1 TYR 24 H -0.04 0.24 0.07 -0.55 8.29 8.00 1je5A1 TYR 24 HA -0.09 0.25 0.83 -0.75 4.56 4.79 1je5A1 TYR 24 HB2 -0.04 0.01 0.10 -0.04 3.06 3.09 1je5A1 TYR 24 HB3 -0.05 0.04 0.15 -0.04 2.98 3.08 1je5A1 TYR 24 HD2 -0.02 0.12 -0.03 -0.04 7.15 7.18 1je5A1 TYR 24 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1je5A1 GLY 25 H -0.14 0.11 -0.44 -0.55 8.43 7.41 1je5A1 GLY 25 HA2 -0.07 -0.03 0.26 -0.51 4.01 3.66 1je5A1 GLY 25 HA3 -0.11 0.00 0.17 -0.51 4.01 3.55 1je5A1 ASN 26 H -0.07 0.00 -0.34 -0.55 8.53 7.58 1je5A1 ASN 26 HA -0.10 0.23 0.19 -0.75 4.76 4.33 1je5A1 ASN 26 HB2 -0.02 -0.11 0.06 -0.04 2.88 2.77 1je5A1 ASN 26 HB3 0.02 0.06 -0.07 -0.04 2.79 2.76 1je5A1 ASN 26 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 1je5A1 ASN 26 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64 1je5A1 GLY 30 HA2 -0.31 -0.10 0.15 -0.51 4.01 3.24 1je5A1 GLY 30 HA3 -0.33 -0.09 -0.53 -0.51 4.01 2.55 1je5A1 PHE 31 H -0.99 0.09 0.10 -0.55 8.34 6.99 1je5A1 PHE 31 HA 0.01 -0.04 0.50 -0.75 4.62 4.32 1je5A1 PHE 31 HB2 0.00 -0.04 0.01 -0.04 3.15 3.08 1je5A1 PHE 31 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1je5A1 PHE 31 HD2 0.00 -0.05 0.03 -0.04 7.28 7.22 1je5A1 PHE 31 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 1je5A1 PHE 31 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.22 1je5A1 GLY 32 H 0.06 0.31 0.18 -0.55 8.43 8.43 1je5A1 GLY 32 HA2 0.06 -0.03 0.26 -0.51 4.01 3.80 1je5A1 GLY 32 HA3 0.06 0.18 0.66 -0.51 4.01 4.40 1je5A1 ASN 33 H 0.03 0.11 0.05 -0.55 8.53 8.17 1je5A1 ASN 33 HA -0.00 -0.01 0.29 -0.75 4.76 4.29 1je5A1 ASN 33 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 1je5A1 ASN 33 HB3 0.07 0.13 0.06 -0.04 2.79 3.01 1je5A1 ASN 33 HD21 -0.22 -0.01 0.02 -0.04 7.03 6.78 1je5A1 ASN 33 HD22 0.09 0.01 0.02 -0.04 7.74 7.82 1je5A1 PRO 34 HA 0.02 0.07 0.49 -0.51 4.44 4.51 1je5A1 PRO 34 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1je5A1 PRO 34 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1je5A1 PRO 34 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.05 1je5A1 PRO 34 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1je5A1 PRO 34 HD2 -0.03 -0.04 0.20 -0.04 3.68 3.77 1je5A1 PRO 34 HD3 -0.01 0.06 0.07 -0.04 3.65 3.73 1je5A1 ARG 35 H -0.02 -0.00 -0.14 -0.55 8.46 7.75 1je5A1 ARG 35 HA 0.06 -0.07 0.30 -0.75 4.34 3.88 1je5A1 ARG 35 HB2 -0.14 -0.07 0.09 -0.04 1.90 1.74 1je5A1 ARG 35 HB3 0.02 0.08 -0.02 -0.04 1.80 1.83 1je5A1 ARG 35 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1je5A1 ARG 35 HG3 0.04 -0.09 0.11 -0.04 1.67 1.68 1je5A1 ARG 35 HD2 -0.07 0.07 -0.11 -0.04 3.22 3.08 1je5A1 ARG 35 HD3 -0.11 -0.04 -0.02 -0.04 3.22 3.01 1je5A1 GLY 36 H 0.11 -0.03 0.15 -0.55 8.43 8.11 1je5A1 GLY 36 HA2 -0.30 0.35 0.57 -0.51 4.01 4.12 1je5A1 GLY 36 HA3 -0.58 -0.05 0.27 -0.51 4.01 3.14 1je5A1 VAL 37 H -0.42 0.27 0.25 -0.55 8.24 7.79 1je5A1 VAL 37 HA -0.09 0.22 1.05 -0.75 4.13 4.56 1je5A1 VAL 37 HB -0.19 -0.05 0.12 -0.04 2.12 1.97 1je5A1 VAL 37 HG13 -0.10 0.00 -0.17 -0.04 0.97 0.66 1je5A1 VAL 37 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1je5A1 TYR 38 H 0.07 0.64 0.30 -0.55 8.29 8.74 1je5A1 TYR 38 HA 0.04 0.18 0.87 -0.75 4.56 4.90 1je5A1 TYR 38 HB2 -0.00 -0.05 0.07 -0.04 3.06 3.04 1je5A1 TYR 38 HB3 0.03 0.04 0.02 -0.04 2.98 3.03 1je5A1 TYR 38 HD2 0.02 0.12 -0.25 -0.04 7.15 7.00 1je5A1 TYR 38 HE2 -0.01 0.08 -0.19 -0.04 6.85 6.69 1je5A1 LYS 39 H 0.24 0.47 0.37 -0.55 8.42 8.95 1je5A1 LYS 39 HA 0.14 0.15 0.58 -0.75 4.32 4.44 1je5A1 LYS 39 HB2 0.10 0.04 0.12 -0.04 1.87 2.09 1je5A1 LYS 39 HB3 0.05 0.06 0.04 -0.04 1.79 1.90 1je5A1 LYS 39 HG2 0.10 -0.02 -0.13 -0.04 1.46 1.37 1je5A1 LYS 39 HG3 0.24 -0.03 -0.06 -0.04 1.46 1.57 1je5A1 LYS 39 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.63 1je5A1 LYS 39 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.50 1je5A1 LYS 39 HE2 -0.29 -0.01 -0.01 -0.04 2.99 2.64 1je5A1 LYS 39 HE3 0.08 0.05 -0.02 -0.04 2.99 3.06 1je5A1 VAL 40 H 0.17 0.66 0.30 -0.55 8.24 8.83 1je5A1 VAL 40 HA 0.12 0.08 0.48 -0.75 4.13 4.05 1je5A1 VAL 40 HB 0.09 0.06 -0.06 -0.04 2.12 2.17 1je5A1 VAL 40 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 1je5A1 VAL 40 HG23 0.07 -0.00 -0.20 -0.04 0.95 0.78 1je5A1 ASP 41 H 0.10 0.23 0.15 -0.55 8.40 8.32 1je5A1 ASP 41 HA 0.07 0.32 0.98 -0.75 4.63 5.24 1je5A1 ASP 41 HB2 0.08 -0.04 0.17 -0.04 2.71 2.88 1je5A1 ASP 41 HB3 0.05 -0.01 -0.03 -0.04 2.70 2.68 1je5A1 LEU 42 H 0.16 0.72 0.29 -0.55 8.37 9.00 1je5A1 LEU 42 HA 0.09 0.19 0.72 -0.75 4.35 4.59 1je5A1 LEU 42 HB2 0.37 0.04 -0.05 -0.04 1.64 1.96 1je5A1 LEU 42 HB3 0.27 -0.05 0.02 -0.04 1.64 1.84 1je5A1 LEU 42 HG 0.01 -0.01 -0.26 -0.04 1.64 1.33 1je5A1 LEU 42 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1je5A1 LEU 42 HD23 0.03 0.01 -0.35 -0.04 0.89 0.54 1je5A1 THR 43 H 0.05 0.76 0.32 -0.55 8.28 8.87 1je5A1 THR 43 HA 0.04 0.26 0.99 -0.75 4.39 4.93 1je5A1 THR 43 HB 0.03 0.06 0.18 -0.04 4.32 4.54 1je5A1 THR 43 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.94 1je5A1 ILE 44 H 0.12 0.74 0.41 -0.55 8.25 8.96 1je5A1 ILE 44 HA 0.05 0.25 1.01 -0.75 4.18 4.73 1je5A1 ILE 44 HB 0.21 -0.03 0.07 -0.04 1.89 2.10 1je5A1 ILE 44 HG12 0.01 0.16 -0.44 -0.04 1.49 1.19 1je5A1 ILE 44 HG13 0.11 -0.10 -0.54 -0.04 1.21 0.63 1je5A1 ILE 44 HG23 0.02 0.06 -0.09 -0.04 0.93 0.88 1je5A1 ILE 44 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 1je5A1 PRO 45 HA 0.02 0.17 0.66 -0.51 4.44 4.79 1je5A1 PRO 45 HB2 0.01 -0.10 0.16 -0.04 2.28 2.31 1je5A1 PRO 45 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 1je5A1 PRO 45 HG2 0.01 0.06 0.13 -0.04 2.03 2.18 1je5A1 PRO 45 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1je5A1 PRO 45 HD2 0.02 0.13 0.31 -0.04 3.68 4.10 1je5A1 PRO 45 HD3 0.02 0.22 0.36 -0.04 3.65 4.22 1je5A1 ASN 46 H 0.02 0.83 0.39 -0.55 8.53 9.22 1je5A1 ASN 46 HA 0.03 0.06 0.35 -0.75 4.76 4.44 1je5A1 ASN 46 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 1je5A1 ASN 46 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 1je5A1 ASN 46 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.83 1je5A1 ASN 46 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 1je5A1 LYS 47 H 0.01 0.09 -0.17 -0.55 8.42 7.79 1je5A1 LYS 47 HA 0.01 0.14 0.48 -0.75 4.32 4.20 1je5A1 LYS 47 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1je5A1 LYS 47 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 1je5A1 LYS 47 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 1je5A1 LYS 47 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 1je5A1 LYS 47 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1je5A1 LYS 47 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 1je5A1 LYS 47 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1je5A1 LYS 47 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1je5A1 ASP 48 H 0.01 0.34 -0.41 -0.55 8.40 7.80 1je5A1 ASP 48 HA 0.00 0.11 0.57 -0.75 4.63 4.56 1je5A1 ASP 48 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 1je5A1 ASP 48 HB3 0.01 0.08 0.19 -0.04 2.70 2.93 1je5A1 PRO 49 HA 0.00 0.10 0.40 -0.51 4.44 4.44 1je5A1 PRO 49 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1je5A1 PRO 49 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 1je5A1 PRO 49 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1je5A1 PRO 49 HG3 0.00 0.12 0.14 -0.04 2.03 2.26 1je5A1 PRO 49 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 1je5A1 PRO 49 HD3 0.00 0.24 0.40 -0.04 3.65 4.25 1je5A1 ARG 50 H -0.00 0.14 -0.23 -0.55 8.46 7.82 1je5A1 ARG 50 HA 0.00 0.10 0.48 -0.75 4.34 4.17 1je5A1 ARG 50 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 1je5A1 ARG 50 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1je5A1 ARG 50 HG2 -0.01 0.09 -0.19 -0.04 1.67 1.51 1je5A1 ARG 50 HG3 -0.03 -0.08 -0.18 -0.04 1.67 1.33 1je5A1 ARG 50 HD2 0.01 -0.09 0.08 -0.04 3.22 3.18 1je5A1 ARG 50 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1je5A1 CYS 51 H 0.00 0.34 -0.31 -0.55 8.50 7.98 1je5A1 CYS 51 HA -0.02 0.00 0.35 -0.75 4.58 4.16 1je5A1 CYS 51 HB2 0.04 0.02 0.04 -0.04 2.97 3.02 1je5A1 CYS 51 HB3 0.03 0.26 0.12 -0.04 2.97 3.34 1je5A1 GLN 52 H 0.01 0.32 -0.18 -0.55 8.47 8.08 1je5A1 GLN 52 HA -0.02 0.02 0.40 -0.75 4.36 4.00 1je5A1 GLN 52 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 1je5A1 GLN 52 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 1je5A1 GLN 52 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1je5A1 GLN 52 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1je5A1 GLN 52 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 1je5A1 GLN 52 HE22 -0.02 0.01 0.02 -0.04 7.69 7.65 1je5A1 ARG 53 H 0.00 0.36 -0.29 -0.55 8.46 7.98 1je5A1 ARG 53 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1je5A1 ARG 53 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 1je5A1 ARG 53 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1je5A1 ARG 53 HG2 0.01 0.01 0.08 -0.04 1.67 1.72 1je5A1 ARG 53 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 1je5A1 ARG 53 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1je5A1 ARG 53 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1je5A1 MET 54 H -0.02 0.57 -0.19 -0.55 8.47 8.29 1je5A1 MET 54 HA 0.02 0.03 0.40 -0.75 4.52 4.22 1je5A1 MET 54 HB2 -0.13 0.17 0.18 -0.04 2.15 2.33 1je5A1 MET 54 HB3 -0.25 -0.05 -0.05 -0.04 2.03 1.63 1je5A1 MET 54 HG2 0.02 0.01 -0.02 -0.04 2.63 2.59 1je5A1 MET 54 HG3 -0.05 0.19 0.06 -0.04 2.56 2.72 1je5A1 MET 54 HE3 -0.83 0.02 -0.07 -0.04 2.10 1.18 1je5A1 VAL 55 H -0.04 0.49 -0.18 -0.55 8.24 7.95 1je5A1 VAL 55 HA -0.46 0.01 0.35 -0.75 4.13 3.28 1je5A1 VAL 55 HB -0.16 0.15 0.14 -0.04 2.12 2.20 1je5A1 VAL 55 HG13 -0.38 -0.02 -0.12 -0.04 0.97 0.41 1je5A1 VAL 55 HG23 -0.56 0.03 -0.03 -0.04 0.95 0.35 1je5A1 ASP 56 H -0.04 0.56 -0.13 -0.55 8.40 8.25 1je5A1 ASP 56 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 1je5A1 ASP 56 HB2 0.01 0.12 0.19 -0.04 2.71 2.99 1je5A1 ASP 56 HB3 0.02 -0.04 0.00 -0.04 2.70 2.64 1je5A1 GLU 57 H 0.01 0.57 -0.29 -0.55 8.60 8.34 1je5A1 GLU 57 HA 0.05 0.00 0.41 -0.75 4.29 4.01 1je5A1 GLU 57 HB2 -0.05 0.15 0.12 -0.04 2.09 2.27 1je5A1 GLU 57 HB3 -0.04 -0.06 -0.01 -0.04 1.99 1.84 1je5A1 GLU 57 HG2 0.17 -0.07 0.01 -0.04 2.34 2.41 1je5A1 GLU 57 HG3 0.07 0.12 0.09 -0.04 2.34 2.58 1je5A1 ILE 58 H -0.01 0.52 -0.10 -0.55 8.25 8.12 1je5A1 ILE 58 HA 0.02 0.03 0.50 -0.75 4.18 3.98 1je5A1 ILE 58 HB 0.13 0.06 0.15 -0.04 1.89 2.20 1je5A1 ILE 58 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.43 1je5A1 ILE 58 HG13 0.00 0.11 0.04 -0.04 1.21 1.32 1je5A1 ILE 58 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 1je5A1 ILE 58 HD13 0.15 -0.03 -0.15 -0.04 0.88 0.81 1je5A1 VAL 59 H 0.08 0.75 -0.04 -0.55 8.24 8.48 1je5A1 VAL 59 HA 0.17 -0.00 0.36 -0.75 4.13 3.90 1je5A1 VAL 59 HB 0.08 0.10 0.11 -0.04 2.12 2.37 1je5A1 VAL 59 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 1je5A1 VAL 59 HG23 0.20 0.03 0.02 -0.04 0.95 1.15 1je5A1 LYS 60 H 0.06 0.62 -0.17 -0.55 8.42 8.38 1je5A1 LYS 60 HA 0.06 -0.01 0.45 -0.75 4.32 4.06 1je5A1 LYS 60 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 1je5A1 LYS 60 HB3 0.06 0.09 0.17 -0.04 1.79 2.06 1je5A1 LYS 60 HG2 0.06 0.00 -0.22 -0.04 1.46 1.25 1je5A1 LYS 60 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 1je5A1 LYS 60 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 1je5A1 LYS 60 HD3 0.06 0.01 -0.02 -0.04 1.68 1.70 1je5A1 LYS 60 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 1je5A1 LYS 60 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1je5A1 CYS 61 H 0.06 0.55 -0.19 -0.55 8.50 8.38 1je5A1 CYS 61 HA 0.06 -0.01 0.44 -0.75 4.58 4.32 1je5A1 CYS 61 HB2 0.05 0.02 0.15 -0.04 2.97 3.15 1je5A1 CYS 61 HB3 0.05 0.15 0.22 -0.04 2.97 3.35 1je5A1 HIS 62 H 0.15 0.66 -0.12 -0.55 8.41 8.56 1je5A1 HIS 62 HA 0.00 0.02 0.36 -0.75 4.63 4.27 1je5A1 HIS 62 HB2 -0.03 -0.02 0.00 -0.04 3.26 3.18 1je5A1 HIS 62 HB3 0.01 0.08 0.15 -0.04 3.20 3.40 1je5A1 HIS 62 HD2 -0.06 -0.01 -0.08 -0.04 6.97 6.78 1je5A1 HIS 62 HE1 -0.32 0.02 -0.17 -0.04 7.75 7.24 1je5A1 GLU 63 H 0.06 0.78 -0.01 -0.55 8.60 8.88 1je5A1 GLU 63 HA -0.14 -0.02 0.38 -0.75 4.29 3.75 1je5A1 GLU 63 HB2 0.03 0.08 0.17 -0.04 2.09 2.32 1je5A1 GLU 63 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1je5A1 GLU 63 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 1je5A1 GLU 63 HG3 0.09 0.24 0.11 -0.04 2.34 2.74 1je5A1 GLU 64 H 0.02 0.61 -0.23 -0.55 8.60 8.46 1je5A1 GLU 64 HA 0.01 -0.01 0.45 -0.75 4.29 3.99 1je5A1 GLU 64 HB2 0.03 0.36 0.22 -0.04 2.09 2.67 1je5A1 GLU 64 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1je5A1 GLU 64 HG2 0.02 -0.05 0.05 -0.04 2.34 2.33 1je5A1 GLU 64 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1je5A1 ALA 65 H 0.01 0.65 0.00 -0.55 8.40 8.52 1je5A1 ALA 65 HA 0.02 0.02 0.49 -0.75 4.34 4.12 1je5A1 ALA 65 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1je5A1 TYR 66 H -0.02 0.81 -0.08 -0.55 8.29 8.45 1je5A1 TYR 66 HA 0.06 -0.01 0.45 -0.75 4.56 4.30 1je5A1 TYR 66 HB2 -0.50 0.06 0.06 -0.04 3.06 2.63 1je5A1 TYR 66 HB3 -0.32 0.06 0.08 -0.04 2.98 2.77 1je5A1 TYR 66 HD2 0.10 0.01 -0.02 -0.04 7.15 7.19 1je5A1 TYR 66 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1je5A1 ALA 67 H 0.01 0.62 -0.14 -0.55 8.40 8.34 1je5A1 ALA 67 HA -0.09 -0.01 0.43 -0.75 4.34 3.91 1je5A1 ALA 67 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1je5A1 ALA 68 H -0.00 0.46 -0.25 -0.55 8.40 8.07 1je5A1 ALA 68 HA 0.01 0.01 0.44 -0.75 4.34 4.04 1je5A1 ALA 68 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1je5A1 ALA 69 H 0.00 0.58 -0.08 -0.55 8.40 8.36 1je5A1 ALA 69 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1je5A1 ALA 69 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 1je5A1 VAL 70 H -0.05 0.66 -0.12 -0.55 8.24 8.18 1je5A1 VAL 70 HA 0.19 0.01 0.50 -0.75 4.13 4.07 1je5A1 VAL 70 HB -0.17 0.11 0.18 -0.04 2.12 2.20 1je5A1 VAL 70 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1je5A1 VAL 70 HG23 -0.81 0.04 0.05 -0.04 0.95 0.19 1je5A1 GLU 71 H 0.01 0.57 -0.10 -0.55 8.60 8.54 1je5A1 GLU 71 HA 0.04 0.00 0.43 -0.75 4.29 4.01 1je5A1 GLU 71 HB2 0.02 0.09 0.15 -0.04 2.09 2.30 1je5A1 GLU 71 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1je5A1 GLU 71 HG2 0.00 -0.08 0.05 -0.04 2.34 2.28 1je5A1 GLU 71 HG3 0.00 0.25 0.09 -0.04 2.34 2.64 1je5A1 GLU 72 H 0.07 0.54 -0.19 -0.55 8.60 8.47 1je5A1 GLU 72 HA 0.04 -0.01 0.41 -0.75 4.29 3.97 1je5A1 GLU 72 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1je5A1 GLU 72 HB3 0.07 0.13 0.22 -0.04 1.99 2.37 1je5A1 GLU 72 HG2 0.05 0.04 -0.25 -0.04 2.34 2.15 1je5A1 GLU 72 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1je5A1 TYR 73 H 0.28 0.49 -0.16 -0.55 8.29 8.36 1je5A1 TYR 73 HA 0.11 0.08 0.44 -0.75 4.56 4.43 1je5A1 TYR 73 HB2 0.40 -0.02 0.13 -0.04 3.06 3.53 1je5A1 TYR 73 HB3 0.25 0.08 0.24 -0.04 2.98 3.51 1je5A1 TYR 73 HD2 0.18 0.02 -0.05 -0.04 7.15 7.26 1je5A1 TYR 73 HE2 0.10 0.02 0.03 -0.04 6.85 6.95 1je5A1 GLU 74 H 0.21 0.67 -0.02 -0.55 8.60 8.91 1je5A1 GLU 74 HA -0.03 0.02 0.45 -0.75 4.29 3.98 1je5A1 GLU 74 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1je5A1 GLU 74 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 1je5A1 GLU 74 HG2 0.24 0.13 0.10 -0.04 2.34 2.76 1je5A1 GLU 74 HG3 0.07 -0.08 -0.00 -0.04 2.34 2.29 1je5A1 ALA 75 H 0.02 0.35 -0.53 -0.55 8.40 7.69 1je5A1 ALA 75 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 1je5A1 ALA 75 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1je5A1 ASN 76 H -0.09 0.32 -0.63 -0.55 8.53 7.59 1je5A1 ASN 76 HA -0.07 0.04 0.34 -0.75 4.76 4.32 1je5A1 ASN 76 HB2 -0.03 0.09 -0.01 -0.04 2.88 2.89 1je5A1 ASN 76 HB3 -0.03 -0.01 0.03 -0.04 2.79 2.73 1je5A1 ASN 76 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 1je5A1 ASN 76 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.65 1je5A1 PRO 77 HA -0.73 0.11 0.54 -0.51 4.44 3.84 1je5A1 PRO 77 HB2 -0.14 -0.08 0.14 -0.04 2.28 2.16 1je5A1 PRO 77 HB3 -0.34 -0.02 0.08 -0.04 2.02 1.70 1je5A1 PRO 77 HG2 -0.12 -0.05 0.10 -0.04 2.03 1.92 1je5A1 PRO 77 HG3 -0.34 0.07 0.11 -0.04 2.03 1.83 1je5A1 PRO 77 HD2 -0.10 -0.00 0.11 -0.04 3.68 3.65 1je5A1 PRO 77 HD3 -0.12 0.27 -0.13 -0.04 3.65 3.62 1je5A1 PRO 78 HA -0.02 0.14 0.36 -0.51 4.44 4.41 1je5A1 PRO 78 HB2 0.03 -0.05 0.10 -0.04 2.28 2.33 1je5A1 PRO 78 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1je5A1 PRO 78 HG2 0.12 -0.04 0.10 -0.04 2.03 2.17 1je5A1 PRO 78 HG3 0.11 0.01 0.11 -0.04 2.03 2.22 1je5A1 PRO 78 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 1je5A1 PRO 78 HD3 -0.16 0.26 0.35 -0.04 3.65 4.06 1je5A1 PRO 86 HA 0.07 -0.09 0.68 -0.51 4.44 4.60 1je5A1 PRO 86 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 1je5A1 PRO 86 HB3 0.04 -0.01 0.02 -0.04 2.02 2.04 1je5A1 PRO 86 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1je5A1 PRO 86 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 1je5A1 PRO 86 HD2 0.01 -0.01 0.04 -0.04 3.68 3.69 1je5A1 PRO 86 HD3 0.02 -0.02 0.04 -0.04 3.65 3.66 1je5A1 LEU 87 H 0.13 0.11 -0.12 -0.55 8.37 7.95 1je5A1 LEU 87 HA 0.09 0.15 0.75 -0.75 4.35 4.58 1je5A1 LEU 87 HB2 0.18 -0.05 -0.05 -0.04 1.64 1.68 1je5A1 LEU 87 HB3 0.28 0.00 0.05 -0.04 1.64 1.93 1je5A1 LEU 87 HG 0.52 0.09 -0.37 -0.04 1.64 1.85 1je5A1 LEU 87 HD13 0.26 0.02 -0.23 -0.04 0.93 0.94 1je5A1 LEU 87 HD23 0.29 -0.04 -0.18 -0.04 0.89 0.92 1je5A1 LYS 88 H -0.03 0.19 0.17 -0.55 8.42 8.19 1je5A1 LYS 88 HA -0.25 0.18 0.72 -0.75 4.32 4.21 1je5A1 LYS 88 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.74 1je5A1 LYS 88 HB3 -0.20 0.07 0.08 -0.04 1.79 1.70 1je5A1 LYS 88 HG2 0.06 0.02 -0.10 -0.04 1.46 1.40 1je5A1 LYS 88 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 1je5A1 LYS 88 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 1je5A1 LYS 88 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1je5A1 LYS 88 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1je5A1 LYS 88 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1je5A1 PRO 89 HA -2.98 0.01 0.48 -0.51 4.44 1.44 1je5A1 PRO 89 HB2 -0.64 -0.01 0.07 -0.04 2.28 1.66 1je5A1 PRO 89 HB3 -1.58 -0.00 0.08 -0.04 2.02 0.48 1je5A1 PRO 89 HG2 -0.70 0.04 0.10 -0.04 2.03 1.43 1je5A1 PRO 89 HG3 -1.35 0.07 0.07 -0.04 2.03 0.77 1je5A1 PRO 89 HD2 -0.55 0.07 0.21 -0.04 3.68 3.37 1je5A1 PRO 89 HD3 -1.38 0.19 0.22 -0.04 3.65 2.64 1je5A1 TYR 90 H -0.58 0.22 0.31 -0.55 8.29 7.69 1je5A1 TYR 90 HA -0.14 0.08 0.45 -0.75 4.56 4.19 1je5A1 TYR 90 HB2 -0.10 -0.02 0.15 -0.04 3.06 3.06 1je5A1 TYR 90 HB3 -0.18 0.17 -0.13 -0.04 2.98 2.80 1je5A1 TYR 90 HD2 -0.13 0.17 -0.10 -0.04 7.15 7.05 1je5A1 TYR 90 HE2 0.11 0.02 -0.15 -0.04 6.85 6.79 1je5A1 GLU 91 H -0.04 0.17 0.18 -0.55 8.60 8.37 1je5A1 GLU 91 HA -0.27 0.14 1.01 -0.75 4.29 4.42 1je5A1 GLU 91 HB2 -0.16 -0.04 0.12 -0.04 2.09 1.97 1je5A1 GLU 91 HB3 -0.25 0.17 0.07 -0.04 1.99 1.94 1je5A1 GLU 91 HG2 -1.03 0.03 -0.04 -0.04 2.34 1.26 1je5A1 GLU 91 HG3 -0.54 -0.09 -0.07 -0.04 2.34 1.60 1je5A1 GLY 92 H -0.22 0.86 -0.10 -0.55 8.43 8.42 1je5A1 GLY 92 HA2 -0.05 0.08 0.69 -0.51 4.01 4.22 1je5A1 GLY 92 HA3 -0.09 0.14 0.18 -0.51 4.01 3.73 1je5A1 ASP 93 H -0.07 0.09 0.12 -0.55 8.40 8.00 1je5A1 ASP 93 HA -0.16 0.08 0.70 -0.75 4.63 4.49 1je5A1 ASP 93 HB2 -0.08 -0.00 0.09 -0.04 2.71 2.67 1je5A1 ASP 93 HB3 -0.13 0.08 0.10 -0.04 2.70 2.71 1je5A1 MET 94 H -0.32 0.08 0.20 -0.55 8.47 7.88 1je5A1 MET 94 HA -0.34 0.09 0.56 -0.75 4.52 4.08 1je5A1 MET 94 HB2 -0.96 0.07 0.19 -0.04 2.15 1.41 1je5A1 MET 94 HB3 -1.18 -0.02 0.11 -0.04 2.03 0.89 1je5A1 MET 94 HG2 -0.37 0.02 0.09 -0.04 2.63 2.33 1je5A1 MET 94 HG3 -0.40 -0.03 0.05 -0.04 2.56 2.14 1je5A1 MET 94 HE3 -0.70 -0.03 -0.14 -0.04 2.10 1.19 1je5A1 PRO 95 HA -0.09 0.14 0.55 -0.51 4.44 4.53 1je5A1 PRO 95 HB2 -0.10 0.01 0.31 -0.04 2.28 2.45 1je5A1 PRO 95 HB3 -0.04 0.13 0.25 -0.04 2.02 2.31 1je5A1 PRO 95 HG2 0.08 -0.06 -0.02 -0.04 2.03 1.99 1je5A1 PRO 95 HG3 0.00 0.10 0.01 -0.04 2.03 2.10 1je5A1 PRO 95 HD2 -0.14 -0.00 0.23 -0.04 3.68 3.73 1je5A1 PRO 95 HD3 -0.12 0.17 0.30 -0.04 3.65 3.96 1je5A1 PHE 96 H -0.65 0.22 -0.69 -0.55 8.34 6.67 1je5A1 PHE 96 HA -0.58 0.35 0.88 -0.75 4.62 4.51 1je5A1 PHE 96 HB2 -1.20 -0.02 -0.05 -0.04 3.15 1.84 1je5A1 PHE 96 HB3 -0.63 0.00 -0.15 -0.04 3.06 2.24 1je5A1 PHE 96 HD2 -0.21 -0.00 -0.31 -0.04 7.28 6.72 1je5A1 PHE 96 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.21 1je5A1 PHE 96 HZ -0.05 0.02 -0.01 -0.04 7.32 7.23 1je5A1 PHE 97 H -0.69 0.48 0.26 -0.55 8.34 7.84 1je5A1 PHE 97 HA -0.09 0.08 0.72 -0.75 4.62 4.58 1je5A1 PHE 97 HB2 -0.09 0.07 -0.00 -0.04 3.15 3.09 1je5A1 PHE 97 HB3 -0.16 0.14 -0.07 -0.04 3.06 2.92 1je5A1 PHE 97 HD2 -0.10 0.04 -0.29 -0.04 7.28 6.88 1je5A1 PHE 97 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 1je5A1 PHE 97 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 1je5A1 ASP 98 H 0.11 0.18 0.16 -0.55 8.40 8.31 1je5A1 ASP 98 HA 0.01 0.11 0.78 -0.75 4.63 4.77 1je5A1 ASP 98 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 1je5A1 ASP 98 HB3 0.05 0.05 0.18 -0.04 2.70 2.94 1je5A1 ASN 99 H 0.04 0.65 0.39 -0.55 8.53 9.06 1je5A1 ASN 99 HA 0.14 0.24 0.61 -0.75 4.76 4.99 1je5A1 ASN 99 HB2 0.05 -0.13 0.03 -0.04 2.88 2.80 1je5A1 ASN 99 HB3 0.08 0.05 0.12 -0.04 2.79 3.00 1je5A1 ASN 99 HD21 -0.03 0.01 -0.22 -0.04 7.03 6.74 1je5A1 ASN 99 HD22 0.01 -0.10 -0.38 -0.04 7.74 7.24 1je5A1 GLY 100 H 0.04 0.05 -0.27 -0.55 8.43 7.70 1je5A1 GLY 100 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1je5A1 GLY 100 HA3 0.02 0.19 0.43 -0.51 4.01 4.15 1je5A1 ASP 101 H 0.03 -0.05 -0.42 -0.55 8.40 7.41 1je5A1 ASP 101 HA 0.02 0.29 0.88 -0.75 4.63 5.06 1je5A1 ASP 101 HB2 0.02 0.03 0.14 -0.04 2.71 2.85 1je5A1 ASP 101 HB3 0.02 0.11 -0.10 -0.04 2.70 2.69 1je5A1 GLY 102 H 0.02 0.08 -0.07 -0.55 8.43 7.91 1je5A1 GLY 102 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 1je5A1 GLY 102 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 1je5A1 THR 103 H 0.02 -0.02 -0.09 -0.55 8.28 7.64 1je5A1 THR 103 HA 0.02 0.22 0.97 -0.75 4.39 4.84 1je5A1 THR 103 HB 0.02 0.05 -0.15 -0.04 4.32 4.20 1je5A1 THR 103 HG23 0.02 0.04 -0.30 -0.04 1.22 0.94 1je5A1 THR 104 H 0.02 0.66 0.31 -0.55 8.28 8.72 1je5A1 THR 104 HA -0.12 0.17 1.00 -0.75 4.39 4.68 1je5A1 THR 104 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1je5A1 THR 104 HG23 -0.61 0.00 -0.31 -0.04 1.22 0.26 1je5A1 THR 105 H -0.55 0.60 0.30 -0.55 8.28 8.08 1je5A1 THR 105 HA -0.15 0.28 1.04 -0.75 4.39 4.81 1je5A1 THR 105 HB -1.41 0.01 0.09 -0.04 4.32 2.97 1je5A1 THR 105 HG23 -0.18 0.01 -0.29 -0.04 1.22 0.72 1je5A1 PHE 106 H 0.09 0.73 0.37 -0.55 8.34 8.98 1je5A1 PHE 106 HA -0.30 0.23 1.08 -0.75 4.62 4.87 1je5A1 PHE 106 HB2 -0.20 -0.04 0.13 -0.04 3.15 3.00 1je5A1 PHE 106 HB3 -0.82 0.06 -0.02 -0.04 3.06 2.24 1je5A1 PHE 106 HD2 -0.17 0.13 -0.07 -0.04 7.28 7.13 1je5A1 PHE 106 HE2 -0.23 -0.01 -0.16 -0.04 7.38 6.93 1je5A1 PHE 106 HZ -0.23 0.06 -0.06 -0.04 7.32 7.04 1je5A1 LYS 107 H -0.28 0.78 0.35 -0.55 8.42 8.72 1je5A1 LYS 107 HA -0.10 0.11 1.05 -0.75 4.32 4.62 1je5A1 LYS 107 HB2 -0.09 0.02 0.23 -0.04 1.87 1.99 1je5A1 LYS 107 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.74 1je5A1 LYS 107 HG2 0.03 -0.05 -0.17 -0.04 1.46 1.24 1je5A1 LYS 107 HG3 -0.00 0.04 -0.14 -0.04 1.46 1.32 1je5A1 LYS 107 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 1je5A1 LYS 107 HD3 0.12 -0.01 -0.08 -0.04 1.68 1.67 1je5A1 LYS 107 HE2 0.63 -0.04 -0.14 -0.04 2.99 3.41 1je5A1 LYS 107 HE3 0.13 0.04 -0.09 -0.04 2.99 3.02 1je5A1 PHE 108 H 0.08 0.61 0.41 -0.55 8.34 8.89 1je5A1 PHE 108 HA -0.02 0.31 1.01 -0.75 4.62 5.17 1je5A1 PHE 108 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.21 1je5A1 PHE 108 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.96 1je5A1 PHE 108 HD2 -0.10 0.08 -0.16 -0.04 7.28 7.06 1je5A1 PHE 108 HE2 -0.94 -0.02 -0.15 -0.04 7.38 6.22 1je5A1 PHE 108 HZ -0.69 -0.05 -0.14 -0.04 7.32 6.40 1je5A1 LYS 109 H 0.12 0.59 0.46 -0.55 8.42 9.03 1je5A1 LYS 109 HA 0.08 0.23 0.76 -0.75 4.32 4.64 1je5A1 LYS 109 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 1je5A1 LYS 109 HB3 0.01 0.02 -0.16 -0.04 1.79 1.63 1je5A1 LYS 109 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1je5A1 LYS 109 HG3 -0.13 -0.02 -0.25 -0.04 1.46 1.02 1je5A1 LYS 109 HD2 -0.08 -0.03 -0.09 -0.04 1.69 1.46 1je5A1 LYS 109 HD3 -0.12 0.02 -0.10 -0.04 1.68 1.43 1je5A1 LYS 109 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.86 1je5A1 LYS 109 HE3 -0.01 -0.02 -0.21 -0.04 2.99 2.71 1je5A1 CYS 110 H 0.02 0.66 0.41 -0.55 8.50 9.04 1je5A1 CYS 110 HA -0.14 0.06 0.57 -0.75 4.58 4.31 1je5A1 CYS 110 HB2 0.03 0.01 0.17 -0.04 2.97 3.14 1je5A1 CYS 110 HB3 0.03 0.01 0.03 -0.04 2.97 3.00 1je5A1 TYR 111 H -0.00 0.11 0.18 -0.55 8.29 8.03 1je5A1 TYR 111 HA 0.01 0.27 0.77 -0.75 4.56 4.85 1je5A1 TYR 111 HB2 0.07 0.03 0.19 -0.04 3.06 3.30 1je5A1 TYR 111 HB3 0.05 -0.05 0.21 -0.04 2.98 3.14 1je5A1 TYR 111 HD2 0.01 0.11 0.04 -0.04 7.15 7.27 1je5A1 TYR 111 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1je5A1 ALA 112 H 0.10 0.51 0.15 -0.55 8.40 8.62 1je5A1 ALA 112 HA 0.22 0.22 0.67 -0.75 4.34 4.69 1je5A1 ALA 112 HB3 -0.25 -0.03 -0.00 -0.04 1.41 1.10 1je5A1 SER 113 H 0.18 0.20 -0.08 -0.55 8.46 8.21 1je5A1 SER 113 HA 0.16 0.22 0.69 -0.75 4.49 4.81 1je5A1 SER 113 HB2 0.04 0.08 0.06 -0.04 3.95 4.10 1je5A1 SER 113 HB3 0.14 0.02 -0.08 -0.04 3.93 3.96 1je5A1 PHE 114 H -0.11 0.56 0.31 -0.55 8.34 8.55 1je5A1 PHE 114 HA -0.00 0.10 0.58 -0.75 4.62 4.55 1je5A1 PHE 114 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 1je5A1 PHE 114 HB3 0.05 0.10 -0.28 -0.04 3.06 2.89 1je5A1 PHE 114 HD2 0.03 0.06 -0.39 -0.04 7.28 6.93 1je5A1 PHE 114 HE2 0.02 -0.03 -0.18 -0.04 7.38 7.15 1je5A1 PHE 114 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 1je5A1 GLN 115 H 0.11 0.20 0.11 -0.55 8.47 8.33 1je5A1 GLN 115 HA -0.17 0.20 0.79 -0.75 4.36 4.43 1je5A1 GLN 115 HB2 -0.03 -0.02 -0.03 -0.04 2.15 2.03 1je5A1 GLN 115 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1je5A1 GLN 115 HG2 0.00 0.06 -0.29 -0.04 2.40 2.14 1je5A1 GLN 115 HG3 -0.04 0.05 -0.39 -0.04 2.39 1.97 1je5A1 GLN 115 HE21 -0.01 -0.07 0.03 -0.04 6.97 6.87 1je5A1 GLN 115 HE22 -0.02 0.16 0.13 -0.04 7.69 7.93 1je5A1 ASP 116 H -0.18 0.76 0.13 -0.55 8.40 8.56 1je5A1 ASP 116 HA 0.29 0.06 0.41 -0.75 4.63 4.63 1je5A1 ASP 116 HB2 -0.06 0.18 0.12 -0.04 2.71 2.91 1je5A1 ASP 116 HB3 -0.01 -0.23 0.10 -0.04 2.70 2.51 1je5A1 LYS 117 H 0.14 0.13 0.19 -0.55 8.42 8.34 1je5A1 LYS 117 HA 0.05 0.18 0.44 -0.75 4.32 4.24 1je5A1 LYS 117 HB2 0.05 0.01 0.02 -0.04 1.87 1.90 1je5A1 LYS 117 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1je5A1 LYS 117 HG2 0.05 0.06 0.07 -0.04 1.46 1.60 1je5A1 LYS 117 HG3 0.11 0.08 0.14 -0.04 1.46 1.75 1je5A1 LYS 117 HD2 0.11 -0.26 0.20 -0.04 1.69 1.70 1je5A1 LYS 117 HD3 0.06 0.05 0.07 -0.04 1.68 1.82 1je5A1 LYS 117 HE2 0.03 0.08 0.03 -0.04 2.99 3.09 1je5A1 LYS 117 HE3 0.20 -0.01 0.05 -0.04 2.99 3.19 1je5A1 LYS 118 H 0.06 0.02 0.02 -0.55 8.42 7.96 1je5A1 LYS 118 HA 0.03 0.16 0.47 -0.75 4.32 4.22 1je5A1 LYS 118 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 1je5A1 LYS 118 HB3 0.03 -0.00 0.03 -0.04 1.79 1.81 1je5A1 LYS 118 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 1je5A1 LYS 118 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1je5A1 LYS 118 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 1je5A1 LYS 118 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1je5A1 LYS 118 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1je5A1 LYS 118 HE3 0.03 -0.04 0.01 -0.04 2.99 2.96 1je5A1 THR 119 H 0.03 -0.07 -0.17 -0.55 8.28 7.52 1je5A1 THR 119 HA 0.01 0.31 0.81 -0.75 4.39 4.77 1je5A1 THR 119 HB 0.02 -0.02 -0.01 -0.04 4.32 4.26 1je5A1 THR 119 HG23 -0.00 -0.12 -0.09 -0.04 1.22 0.96 1je5A1 LYS 120 H 0.01 0.31 -0.28 -0.55 8.42 7.91 1je5A1 LYS 120 HA -0.01 0.22 0.24 -0.75 4.32 4.03 1je5A1 LYS 120 HB2 -0.00 0.15 -0.38 -0.04 1.87 1.59 1je5A1 LYS 120 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1je5A1 LYS 120 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 1je5A1 LYS 120 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1je5A1 LYS 120 HD2 0.01 0.13 -0.13 -0.04 1.69 1.66 1je5A1 LYS 120 HD3 0.01 0.01 -0.27 -0.04 1.68 1.39 1je5A1 LYS 120 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1je5A1 LYS 120 HE3 0.01 0.09 0.02 -0.04 2.99 3.07 1je5A1 GLU 121 H -0.03 -0.09 -0.50 -0.55 8.60 7.44 1je5A1 GLU 121 HA -0.05 0.13 0.55 -0.75 4.29 4.17 1je5A1 GLU 121 HB2 -0.06 -0.12 0.01 -0.04 2.09 1.87 1je5A1 GLU 121 HB3 -0.06 0.10 -0.09 -0.04 1.99 1.90 1je5A1 GLU 121 HG2 -0.03 0.04 -0.00 -0.04 2.34 2.31 1je5A1 GLU 121 HG3 -0.02 0.12 -0.09 -0.04 2.34 2.31 1je5A1 THR 122 H -0.07 0.16 0.19 -0.55 8.28 8.01 1je5A1 THR 122 HA -0.19 0.18 0.72 -0.75 4.39 4.34 1je5A1 THR 122 HB -0.06 -0.03 0.16 -0.04 4.32 4.35 1je5A1 THR 122 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.96 1je5A1 LYS 123 H -0.50 0.65 0.39 -0.55 8.42 8.40 1je5A1 LYS 123 HA -0.08 0.18 0.98 -0.75 4.32 4.65 1je5A1 LYS 123 HB2 -0.73 -0.01 0.01 -0.04 1.87 1.09 1je5A1 LYS 123 HB3 -0.06 0.09 0.05 -0.04 1.79 1.83 1je5A1 LYS 123 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.26 1je5A1 LYS 123 HG3 -0.24 -0.03 -0.49 -0.04 1.46 0.66 1je5A1 LYS 123 HD2 -0.16 -0.04 -0.05 -0.04 1.69 1.40 1je5A1 LYS 123 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 1je5A1 LYS 123 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1je5A1 LYS 123 HE3 -0.05 -0.06 -0.06 -0.04 2.99 2.78 1je5A1 HIS 124 H 0.14 0.12 0.18 -0.55 8.41 8.30 1je5A1 HIS 124 HA 0.12 0.23 0.93 -0.75 4.63 5.16 1je5A1 HIS 124 HB2 0.07 -0.03 0.06 -0.04 3.26 3.33 1je5A1 HIS 124 HB3 0.07 -0.06 0.12 -0.04 3.20 3.29 1je5A1 HIS 124 HD2 0.13 -0.11 -0.37 -0.04 6.97 6.57 1je5A1 HIS 124 HE1 0.20 -0.06 0.03 -0.04 7.75 7.87 1je5A1 ILE 125 H -0.34 0.81 0.22 -0.55 8.25 8.39 1je5A1 ILE 125 HA 0.10 0.10 0.82 -0.75 4.18 4.45 1je5A1 ILE 125 HB 0.10 0.01 -0.01 -0.04 1.89 1.95 1je5A1 ILE 125 HG12 0.27 -0.01 -0.24 -0.04 1.49 1.48 1je5A1 ILE 125 HG13 0.37 -0.08 -0.46 -0.04 1.21 1.00 1je5A1 ILE 125 HG23 -0.01 0.00 -0.25 -0.04 0.93 0.63 1je5A1 ILE 125 HD13 0.17 0.02 -0.29 -0.04 0.88 0.74 1je5A1 ASN 126 H 0.07 0.16 0.10 -0.55 8.53 8.31 1je5A1 ASN 126 HA 0.18 0.16 0.85 -0.75 4.76 5.20 1je5A1 ASN 126 HB2 0.10 -0.05 0.10 -0.04 2.88 2.99 1je5A1 ASN 126 HB3 0.08 0.06 -0.06 -0.04 2.79 2.84 1je5A1 ASN 126 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.10 1je5A1 ASN 126 HD22 0.14 -0.03 -0.01 -0.04 7.74 7.80 1je5A1 LEU 127 H -0.23 0.19 0.03 -0.55 8.37 7.81 1je5A1 LEU 127 HA -0.25 0.09 0.51 -0.75 4.35 3.95 1je5A1 LEU 127 HB2 -1.40 0.00 -0.05 -0.04 1.64 0.15 1je5A1 LEU 127 HB3 -0.54 0.11 0.08 -0.04 1.64 1.25 1je5A1 LEU 127 HG -0.44 -0.04 -0.15 -0.04 1.64 0.97 1je5A1 LEU 127 HD13 -0.14 0.02 -0.40 -0.04 0.93 0.37 1je5A1 LEU 127 HD23 -0.22 -0.02 -0.27 -0.04 0.89 0.35 1je5A1 VAL 128 H -0.10 0.20 0.20 -0.55 8.24 7.99 1je5A1 VAL 128 HA -0.04 0.07 0.48 -0.75 4.13 3.89 1je5A1 VAL 128 HB -0.05 0.00 0.18 -0.04 2.12 2.21 1je5A1 VAL 128 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1je5A1 VAL 128 HG23 -0.03 0.02 0.04 -0.04 0.95 0.95 1je5A1 VAL 129 H -0.03 0.27 0.26 -0.55 8.24 8.19 1je5A1 VAL 129 HA -0.04 0.28 0.98 -0.75 4.13 4.60 1je5A1 VAL 129 HB -0.01 -0.02 0.08 -0.04 2.12 2.14 1je5A1 VAL 129 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1je5A1 VAL 129 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.71 1je5A1 VAL 130 H -0.03 0.65 0.41 -0.55 8.24 8.72 1je5A1 VAL 130 HA -0.02 0.23 0.71 -0.75 4.13 4.29 1je5A1 VAL 130 HB -0.03 0.06 -0.04 -0.04 2.12 2.07 1je5A1 VAL 130 HG13 -0.02 -0.07 -0.16 -0.04 0.97 0.67 1je5A1 VAL 130 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.49 1je5A1 ASP 131 H -0.01 0.48 0.17 -0.55 8.40 8.48 1je5A1 ASP 131 HA -0.01 0.29 0.82 -0.75 4.63 4.97 1je5A1 ASP 131 HB2 -0.01 -0.01 0.24 -0.04 2.71 2.89 1je5A1 ASP 131 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 1je5A1 SER 132 H -0.01 0.21 0.22 -0.55 8.46 8.33 1je5A1 SER 132 HA -0.02 0.09 0.26 -0.75 4.49 4.07 1je5A1 SER 132 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1je5A1 SER 132 HB3 -0.01 0.13 0.27 -0.04 3.93 4.28 1je5A1 LYS 133 H -0.01 -0.00 -0.32 -0.55 8.42 7.53 1je5A1 LYS 133 HA -0.01 0.27 0.87 -0.75 4.32 4.70 1je5A1 LYS 133 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1je5A1 LYS 133 HB3 -0.01 0.04 0.15 -0.04 1.79 1.93 1je5A1 LYS 133 HG2 -0.01 -0.06 -0.13 -0.04 1.46 1.22 1je5A1 LYS 133 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.41 1je5A1 LYS 133 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1je5A1 LYS 133 HD3 -0.01 0.08 -0.09 -0.04 1.68 1.62 1je5A1 LYS 133 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1je5A1 LYS 133 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1je5A1 GLY 134 H -0.02 0.51 -0.38 -0.55 8.43 8.01 1je5A1 GLY 134 HA2 -0.02 0.05 0.18 -0.51 4.01 3.72 1je5A1 GLY 134 HA3 -0.02 0.15 0.50 -0.51 4.01 4.13 1je5A1 LYS 135 H -0.01 -0.06 -0.27 -0.55 8.42 7.52 1je5A1 LYS 135 HA -0.01 0.13 0.50 -0.75 4.32 4.18 1je5A1 LYS 135 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.84 1je5A1 LYS 135 HB3 -0.01 -0.12 0.07 -0.04 1.79 1.69 1je5A1 LYS 135 HG2 -0.01 0.27 -0.20 -0.04 1.46 1.48 1je5A1 LYS 135 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 1je5A1 LYS 135 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1je5A1 LYS 135 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.54 1je5A1 LYS 135 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1je5A1 LYS 135 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1je5A1 LYS 136 H -0.01 0.14 0.19 -0.55 8.42 8.18 1je5A1 LYS 136 HA -0.01 0.13 0.51 -0.75 4.32 4.19 1je5A1 LYS 136 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1je5A1 LYS 136 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1je5A1 LYS 136 HG2 -0.00 0.08 -0.18 -0.04 1.46 1.32 1je5A1 LYS 136 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 1je5A1 LYS 136 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1je5A1 LYS 136 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1je5A1 LYS 136 HE2 0.00 0.05 -0.05 -0.04 2.99 2.96 1je5A1 LYS 136 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1je5A1 MET 137 H -0.01 0.79 0.39 -0.55 8.47 9.10 1je5A1 MET 137 HA -0.00 0.04 0.72 -0.75 4.52 4.52 1je5A1 MET 137 HB2 -0.00 0.06 0.03 -0.04 2.15 2.20 1je5A1 MET 137 HB3 0.00 0.01 -0.13 -0.04 2.03 1.87 1je5A1 MET 137 HG2 -0.00 -0.03 -0.11 -0.04 2.63 2.45 1je5A1 MET 137 HG3 -0.01 0.01 -0.19 -0.04 2.56 2.34 1je5A1 MET 137 HE3 -0.01 0.02 -0.32 -0.04 2.10 1.75 1je5A1 GLU 138 H 0.01 0.13 0.10 -0.55 8.60 8.29 1je5A1 GLU 138 HA 0.01 0.14 0.50 -0.75 4.29 4.19 1je5A1 GLU 138 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1je5A1 GLU 138 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1je5A1 GLU 138 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1je5A1 GLU 138 HG3 0.02 0.01 -0.17 -0.04 2.34 2.15 1je5A1 ASP 139 H 0.01 0.07 -0.10 -0.55 8.40 7.83 1je5A1 ASP 139 HA 0.02 0.19 0.80 -0.75 4.63 4.89 1je5A1 ASP 139 HB2 0.01 -0.05 0.15 -0.04 2.71 2.78 1je5A1 ASP 139 HB3 0.02 0.05 0.01 -0.04 2.70 2.73 1je5A1 VAL 140 H 0.03 0.24 -0.05 -0.55 8.24 7.92 1je5A1 VAL 140 HA 0.01 0.08 0.44 -0.75 4.13 3.90 1je5A1 VAL 140 HB 0.03 0.01 -0.03 -0.04 2.12 2.08 1je5A1 VAL 140 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 1je5A1 VAL 140 HG23 0.06 -0.00 0.13 -0.04 0.95 1.10 1je5A1 PRO 141 HA 0.01 0.07 0.51 -0.51 4.44 4.53 1je5A1 PRO 141 HB2 0.00 0.11 -0.01 -0.04 2.28 2.33 1je5A1 PRO 141 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1je5A1 PRO 141 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.92 1je5A1 PRO 141 HG3 0.00 0.00 0.02 -0.04 2.03 2.02 1je5A1 PRO 141 HD2 0.01 0.03 0.16 -0.04 3.68 3.83 1je5A1 PRO 141 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1je5A1 ILE 142 H 0.01 0.12 0.15 -0.55 8.25 7.98 1je5A1 ILE 142 HA 0.01 -0.01 0.51 -0.75 4.18 3.94 1je5A1 ILE 142 HB -0.00 -0.00 0.14 -0.04 1.89 1.99 1je5A1 ILE 142 HG12 0.02 -0.00 0.09 -0.04 1.49 1.55 1je5A1 ILE 142 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1je5A1 ILE 142 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1je5A1 ILE 142 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 1je5A1 ILE 143 H -0.01 0.06 0.15 -0.55 8.25 7.90 1je5A1 ILE 143 HA -0.01 0.08 0.63 -0.75 4.18 4.13 1je5A1 ILE 143 HB -0.00 -0.07 0.14 -0.04 1.89 1.91 1je5A1 ILE 143 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 1je5A1 ILE 143 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.07 1je5A1 ILE 143 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1je5A1 ILE 143 HD13 -0.00 -0.00 -0.24 -0.04 0.88 0.59 1je5A1 GLY 144 H -0.03 0.21 0.18 -0.55 8.43 8.25 1je5A1 GLY 144 HA2 -0.07 0.04 0.52 -0.51 4.01 4.00 1je5A1 GLY 144 HA3 -0.05 0.11 0.31 -0.51 4.01 3.88 1je5A1 GLY 145 H -0.13 0.04 0.15 -0.55 8.43 7.95 1je5A1 GLY 145 HA2 -0.07 0.24 0.08 -0.51 4.01 3.75 1je5A1 GLY 145 HA3 -0.11 -0.01 0.26 -0.51 4.01 3.64 1je5A1 GLY 146 H -0.03 0.67 0.26 -0.55 8.43 8.78 1je5A1 GLY 146 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1je5A1 GLY 146 HA3 -0.02 0.10 0.73 -0.51 4.01 4.31 1je5A1 SER 147 H -0.02 0.40 -0.16 -0.55 8.46 8.13 1je5A1 SER 147 HA -0.01 0.10 0.55 -0.75 4.49 4.37 1je5A1 SER 147 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 1je5A1 SER 147 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1je5A1 LYS 148 H -0.01 0.58 0.42 -0.55 8.42 8.86 1je5A1 LYS 148 HA -0.01 0.36 1.09 -0.75 4.32 5.01 1je5A1 LYS 148 HB2 -0.01 -0.09 0.23 -0.04 1.87 1.96 1je5A1 LYS 148 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1je5A1 LYS 148 HG2 -0.00 0.09 -0.02 -0.04 1.46 1.48 1je5A1 LYS 148 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 1je5A1 LYS 148 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1je5A1 LYS 148 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1je5A1 LYS 148 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1je5A1 LYS 148 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1je5A1 LEU 149 H -0.01 0.62 0.36 -0.55 8.37 8.80 1je5A1 LEU 149 HA -0.03 0.12 1.05 -0.75 4.35 4.74 1je5A1 LEU 149 HB2 -0.03 -0.06 -0.23 -0.04 1.64 1.27 1je5A1 LEU 149 HB3 -0.04 0.14 0.06 -0.04 1.64 1.76 1je5A1 LEU 149 HG -0.01 0.01 -0.37 -0.04 1.64 1.23 1je5A1 LEU 149 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1je5A1 LEU 149 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 1je5A1 LYS 150 H -0.05 0.58 0.38 -0.55 8.42 8.78 1je5A1 LYS 150 HA -0.07 0.25 0.64 -0.75 4.32 4.39 1je5A1 LYS 150 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.73 1je5A1 LYS 150 HB3 -0.05 0.08 -0.05 -0.04 1.79 1.73 1je5A1 LYS 150 HG2 -0.04 0.07 -0.37 -0.04 1.46 1.09 1je5A1 LYS 150 HG3 -0.03 -0.09 -0.27 -0.04 1.46 1.03 1je5A1 LYS 150 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.50 1je5A1 LYS 150 HD3 -0.03 0.14 -0.09 -0.04 1.68 1.66 1je5A1 LYS 150 HE2 -0.02 -0.09 -0.04 -0.04 2.99 2.80 1je5A1 LYS 150 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1je5A1 VAL 151 H -0.15 0.19 0.15 -0.55 8.24 7.89 1je5A1 VAL 151 HA -0.15 0.24 1.07 -0.75 4.13 4.54 1je5A1 VAL 151 HB -0.77 -0.07 -0.04 -0.04 2.12 1.21 1je5A1 VAL 151 HG13 -0.48 0.04 -0.11 -0.04 0.97 0.38 1je5A1 VAL 151 HG23 -0.24 -0.01 -0.28 -0.04 0.95 0.37 1je5A1 LYS 152 H -0.09 0.72 0.37 -0.55 8.42 8.86 1je5A1 LYS 152 HA 0.01 0.35 1.08 -0.75 4.32 5.00 1je5A1 LYS 152 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.79 1je5A1 LYS 152 HB3 -0.04 0.04 -0.05 -0.04 1.79 1.70 1je5A1 LYS 152 HG2 -0.06 0.11 -0.09 -0.04 1.46 1.37 1je5A1 LYS 152 HG3 -0.05 -0.08 -0.20 -0.04 1.46 1.09 1je5A1 LYS 152 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.42 1je5A1 LYS 152 HD3 -0.06 0.03 -0.13 -0.04 1.68 1.48 1je5A1 LYS 152 HE2 -0.05 -0.03 -0.15 -0.04 2.99 2.72 1je5A1 LYS 152 HE3 -0.05 0.00 -0.12 -0.04 2.99 2.78 1je5A1 TYR 153 H -0.16 0.65 0.33 -0.55 8.29 8.56 1je5A1 TYR 153 HA 0.03 0.23 0.80 -0.75 4.56 4.87 1je5A1 TYR 153 HB2 0.20 0.10 -0.17 -0.04 3.06 3.14 1je5A1 TYR 153 HB3 0.01 -0.04 -0.44 -0.04 2.98 2.46 1je5A1 TYR 153 HD2 -0.03 0.04 -0.42 -0.04 7.15 6.69 1je5A1 TYR 153 HE2 -0.13 -0.02 -0.34 -0.04 6.85 6.31 1je5A1 SER 154 H 0.22 0.54 0.31 -0.55 8.46 8.98 1je5A1 SER 154 HA 0.22 0.25 0.96 -0.75 4.49 5.16 1je5A1 SER 154 HB2 0.11 -0.01 0.19 -0.04 3.95 4.20 1je5A1 SER 154 HB3 0.07 -0.05 -0.03 -0.04 3.93 3.89 1je5A1 LEU 155 H 0.19 0.20 0.23 -0.55 8.37 8.44 1je5A1 LEU 155 HA 0.12 0.25 1.04 -0.75 4.35 5.00 1je5A1 LEU 155 HB2 0.08 -0.02 0.18 -0.04 1.64 1.84 1je5A1 LEU 155 HB3 0.03 0.00 0.02 -0.04 1.64 1.65 1je5A1 LEU 155 HG -0.48 -0.03 -0.12 -0.04 1.64 0.96 1je5A1 LEU 155 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.38 1je5A1 LEU 155 HD23 0.04 0.02 -0.14 -0.04 0.89 0.77 1je5A1 VAL 156 H 0.11 0.65 0.30 -0.55 8.24 8.75 1je5A1 VAL 156 HA 0.10 0.25 1.11 -0.75 4.13 4.83 1je5A1 VAL 156 HB 0.12 -0.09 0.23 -0.04 2.12 2.34 1je5A1 VAL 156 HG13 0.11 0.01 -0.05 -0.04 0.97 1.01 1je5A1 VAL 156 HG23 0.09 0.00 -0.13 -0.04 0.95 0.87 1je5A1 PRO 157 HA 0.00 0.18 0.84 -0.51 4.44 4.95 1je5A1 PRO 157 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1je5A1 PRO 157 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 1je5A1 PRO 157 HG2 0.06 0.02 0.11 -0.04 2.03 2.17 1je5A1 PRO 157 HG3 0.06 0.02 0.08 -0.04 2.03 2.14 1je5A1 PRO 157 HD2 0.08 0.14 0.27 -0.04 3.68 4.13 1je5A1 PRO 157 HD3 0.07 0.09 -0.10 -0.04 3.65 3.68 1je5A1 TYR 158 H -0.29 0.62 0.38 -0.55 8.29 8.44 1je5A1 TYR 158 HA -0.01 0.10 0.67 -0.75 4.56 4.57 1je5A1 TYR 158 HB2 -0.02 0.02 0.06 -0.04 3.06 3.09 1je5A1 TYR 158 HB3 0.01 0.07 -0.10 -0.04 2.98 2.91 1je5A1 TYR 158 HD2 0.00 0.25 -0.23 -0.04 7.15 7.13 1je5A1 TYR 158 HE2 -0.01 0.06 -0.28 -0.04 6.85 6.57 1je5A1 LYS 159 H 0.03 0.11 0.13 -0.55 8.42 8.14 1je5A1 LYS 159 HA -0.11 0.02 0.53 -0.75 4.32 3.99 1je5A1 LYS 159 HB2 -0.27 -0.03 0.13 -0.04 1.87 1.65 1je5A1 LYS 159 HB3 -0.27 0.03 0.08 -0.04 1.79 1.59 1je5A1 LYS 159 HG2 -1.46 0.25 0.09 -0.04 1.46 0.30 1je5A1 LYS 159 HG3 -1.42 -0.09 0.13 -0.04 1.46 0.03 1je5A1 LYS 159 HD2 -0.42 -0.04 0.05 -0.04 1.69 1.23 1je5A1 LYS 159 HD3 -0.43 0.01 0.03 -0.04 1.68 1.24 1je5A1 LYS 159 HE2 -0.65 0.04 0.00 -0.04 2.99 2.34 1je5A1 LYS 159 HE3 -1.33 -0.03 0.02 -0.04 2.99 1.61 1je5A1 TRP 160 H -0.27 0.03 0.21 -0.55 7.97 7.40 1je5A1 TRP 160 HA -0.11 0.18 0.34 -0.75 4.62 4.27 1je5A1 TRP 160 HB2 -0.42 0.12 0.17 -0.04 3.23 3.06 1je5A1 TRP 160 HB3 -0.26 -0.04 0.36 -0.04 3.23 3.25 1je5A1 TRP 160 HD1 0.13 0.04 -0.39 -0.04 7.22 6.96 1je5A1 TRP 160 HE1 -0.05 0.10 -0.27 -0.04 10.20 9.95 1je5A1 TRP 160 HE3 0.19 0.01 0.20 -0.04 7.59 7.94 1je5A1 TRP 160 HZ2 -0.26 0.07 -0.02 -0.04 7.44 7.18 1je5A1 TRP 160 HZ3 -0.25 0.02 0.01 -0.04 7.13 6.87 1je5A1 TRP 160 HH2 -0.13 0.11 -0.37 -0.04 7.19 6.75 1je5A1 ASN 161 H 0.23 0.72 0.30 -0.55 8.53 9.23 1je5A1 ASN 161 HA 0.14 0.12 0.48 -0.75 4.76 4.74 1je5A1 ASN 161 HB2 0.06 -0.15 0.15 -0.04 2.88 2.91 1je5A1 ASN 161 HB3 0.01 0.17 -0.11 -0.04 2.79 2.82 1je5A1 ASN 161 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.91 1je5A1 ASN 161 HD22 0.03 0.10 -0.18 -0.04 7.74 7.65 1je5A1 THR 162 H 0.12 0.15 0.11 -0.55 8.28 8.12 1je5A1 THR 162 HA 0.17 0.11 0.29 -0.75 4.39 4.21 1je5A1 THR 162 HB 0.08 -0.04 0.06 -0.04 4.32 4.38 1je5A1 THR 162 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1je5A1 ALA 163 H 0.11 -0.04 -0.31 -0.55 8.40 7.62 1je5A1 ALA 163 HA 0.09 0.18 0.65 -0.75 4.34 4.51 1je5A1 ALA 163 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 1je5A1 VAL 164 H 0.16 0.10 -0.08 -0.55 8.24 7.87 1je5A1 VAL 164 HA 0.19 0.12 0.77 -0.75 4.13 4.46 1je5A1 VAL 164 HB 0.08 -0.11 -0.35 -0.04 2.12 1.69 1je5A1 VAL 164 HG13 0.17 0.07 -0.19 -0.04 0.97 0.98 1je5A1 VAL 164 HG23 0.08 0.01 -0.01 -0.04 0.95 0.98 1je5A1 GLY 165 H 0.01 0.06 0.05 -0.55 8.43 8.00 1je5A1 GLY 165 HA2 -1.16 0.09 0.47 -0.51 4.01 2.90 1je5A1 GLY 165 HA3 -0.63 0.05 -0.25 -0.51 4.01 2.67 1je5A1 ALA 166 H -0.03 0.56 0.38 -0.55 8.40 8.76 1je5A1 ALA 166 HA -0.04 0.23 0.25 -0.75 4.34 4.02 1je5A1 ALA 166 HB3 0.37 -0.04 0.19 -0.04 1.41 1.89 1je5A1 SER 167 H -0.86 0.40 0.26 -0.55 8.46 7.71 1je5A1 SER 167 HA -0.44 0.05 0.45 -0.75 4.49 3.80 1je5A1 SER 167 HB2 -0.28 -0.01 -0.35 -0.04 3.95 3.27 1je5A1 SER 167 HB3 -0.35 0.01 -0.03 -0.04 3.93 3.52 1je5A1 VAL 168 H -0.21 0.29 0.17 -0.55 8.24 7.94 1je5A1 VAL 168 HA -0.05 0.20 0.87 -0.75 4.13 4.39 1je5A1 VAL 168 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 1je5A1 VAL 168 HG13 0.05 0.00 -0.25 -0.04 0.97 0.74 1je5A1 VAL 168 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.71 1je5A1 LYS 169 H 0.20 0.74 0.27 -0.55 8.42 9.08 1je5A1 LYS 169 HA 0.11 0.14 0.84 -0.75 4.32 4.66 1je5A1 LYS 169 HB2 0.13 0.01 0.19 -0.04 1.87 2.15 1je5A1 LYS 169 HB3 0.06 0.03 -0.04 -0.04 1.79 1.80 1je5A1 LYS 169 HG2 0.16 0.01 -0.05 -0.04 1.46 1.53 1je5A1 LYS 169 HG3 0.16 0.06 -0.02 -0.04 1.46 1.63 1je5A1 LYS 169 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1je5A1 LYS 169 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1je5A1 LYS 169 HE2 -0.34 0.00 -0.07 -0.04 2.99 2.54 1je5A1 LYS 169 HE3 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1je5A1 LEU 170 H 0.01 0.28 0.18 -0.55 8.37 8.29 1je5A1 LEU 170 HA 0.16 0.16 0.78 -0.75 4.35 4.70 1je5A1 LEU 170 HB2 -0.22 0.21 0.35 -0.04 1.64 1.94 1je5A1 LEU 170 HB3 -0.09 -0.06 -0.00 -0.04 1.64 1.45 1je5A1 LEU 170 HG -0.10 0.03 0.04 -0.04 1.64 1.58 1je5A1 LEU 170 HD13 -0.48 -0.01 -0.09 -0.04 0.93 0.31 1je5A1 LEU 170 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1je5A1 GLN 171 H 0.18 0.58 0.19 -0.55 8.47 8.88 1je5A1 GLN 171 HA 0.09 0.32 0.76 -0.75 4.36 4.77 1je5A1 GLN 171 HB2 0.09 -0.03 0.04 -0.04 2.15 2.21 1je5A1 GLN 171 HB3 0.11 -0.11 0.13 -0.04 2.02 2.12 1je5A1 GLN 171 HG2 0.05 0.13 -0.20 -0.04 2.40 2.35 1je5A1 GLN 171 HG3 0.03 -0.01 0.12 -0.04 2.39 2.49 1je5A1 GLN 171 HE21 0.06 -0.00 0.00 -0.04 6.97 6.98 1je5A1 GLN 171 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 1je5A1 LEU 172 H 0.11 0.40 0.13 -0.55 8.37 8.46 1je5A1 LEU 172 HA 0.10 0.04 0.44 -0.75 4.35 4.18 1je5A1 LEU 172 HB2 0.14 -0.07 -0.12 -0.04 1.64 1.54 1je5A1 LEU 172 HB3 0.06 -0.00 -0.18 -0.04 1.64 1.48 1je5A1 LEU 172 HG -0.04 0.03 -0.38 -0.04 1.64 1.21 1je5A1 LEU 172 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 1je5A1 LEU 172 HD23 0.07 -0.01 -0.30 -0.04 0.89 0.61 1je5A1 GLU 173 H 0.01 0.67 0.44 -0.55 8.60 9.17 1je5A1 GLU 173 HA -0.02 0.19 0.90 -0.75 4.29 4.60 1je5A1 GLU 173 HB2 -0.01 -0.06 -0.26 -0.04 2.09 1.72 1je5A1 GLU 173 HB3 -0.03 -0.03 -0.11 -0.04 1.99 1.78 1je5A1 GLU 173 HG2 0.07 0.11 -0.18 -0.04 2.34 2.31 1je5A1 GLU 173 HG3 0.01 -0.05 -0.28 -0.04 2.34 1.98 1je5A1 SER 174 H -0.05 0.34 0.35 -0.55 8.46 8.55 1je5A1 SER 174 HA -0.09 0.16 0.39 -0.75 4.49 4.20 1je5A1 SER 174 HB2 -0.06 0.10 0.14 -0.04 3.95 4.09 1je5A1 SER 174 HB3 -0.06 0.14 -0.03 -0.04 3.93 3.94 1je5A1 VAL 175 H -0.07 0.67 0.32 -0.55 8.24 8.62 1je5A1 VAL 175 HA -0.08 0.17 1.14 -0.75 4.13 4.61 1je5A1 VAL 175 HB -0.05 0.02 0.01 -0.04 2.12 2.06 1je5A1 VAL 175 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.62 1je5A1 VAL 175 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.54 1je5A1 MET 176 H -0.06 0.75 0.30 -0.55 8.47 8.92 1je5A1 MET 176 HA -0.03 0.20 0.94 -0.75 4.52 4.87 1je5A1 MET 176 HB2 -0.04 0.00 -0.11 -0.04 2.15 1.96 1je5A1 MET 176 HB3 -0.04 -0.09 0.07 -0.04 2.03 1.93 1je5A1 MET 176 HG2 -0.03 -0.10 -0.64 -0.04 2.63 1.82 1je5A1 MET 176 HG3 -0.02 0.24 -0.42 -0.04 2.56 2.31 1je5A1 MET 176 HE3 -0.02 -0.00 -0.14 -0.04 2.10 1.89 1je5A1 LEU 177 H -0.02 0.80 0.23 -0.55 8.37 8.83 1je5A1 LEU 177 HA -0.02 0.09 0.73 -0.75 4.35 4.40 1je5A1 LEU 177 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.58 1je5A1 LEU 177 HB3 -0.01 0.03 0.13 -0.04 1.64 1.74 1je5A1 LEU 177 HG -0.01 -0.06 -0.30 -0.04 1.64 1.22 1je5A1 LEU 177 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1je5A1 LEU 177 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 1je5A1 VAL 178 H -0.02 0.58 0.33 -0.55 8.24 8.59 1je5A1 VAL 178 HA -0.01 0.03 0.70 -0.75 4.13 4.09 1je5A1 VAL 178 HB -0.01 0.05 -0.08 -0.04 2.12 2.04 1je5A1 VAL 178 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 1je5A1 VAL 178 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.72 1je5A1 GLU 179 H -0.01 0.51 0.23 -0.55 8.60 8.78 1je5A1 GLU 179 HA -0.01 0.10 0.71 -0.75 4.29 4.34 1je5A1 GLU 179 HB2 -0.01 0.09 -0.13 -0.04 2.09 2.00 1je5A1 GLU 179 HB3 -0.01 -0.09 0.13 -0.04 1.99 1.98 1je5A1 GLU 179 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.05 1je5A1 GLU 179 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1je5A1 LEU 180 H -0.01 0.16 0.10 -0.55 8.37 8.08 1je5A1 LEU 180 HA -0.01 0.04 0.66 -0.75 4.35 4.28 1je5A1 LEU 180 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.62 1je5A1 LEU 180 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1je5A1 LEU 180 HG -0.01 0.23 -0.09 -0.04 1.64 1.73 1je5A1 LEU 180 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 1je5A1 LEU 180 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 1je5A1 ALA 181 H -0.02 0.10 0.15 -0.55 8.40 8.09 1je5A1 ALA 181 HA -0.01 0.11 0.57 -0.75 4.34 4.26 1je5A1 ALA 181 HB3 -0.02 0.00 -0.20 -0.04 1.41 1.15 1je5A1 THR 182 H -0.01 0.13 0.05 -0.55 8.28 7.91 1je5A1 THR 182 HA -0.01 0.12 0.24 -0.75 4.39 3.98 1je5A1 THR 182 HB -0.01 0.03 0.08 -0.04 4.32 4.38 1je5A1 THR 182 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1je5A1 ASP 189 HA -0.06 0.01 0.26 -0.75 4.63 4.08 1je5A1 ASP 189 HB2 -0.24 0.04 -0.06 -0.04 2.71 2.40 1je5A1 ASP 189 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1je5A1 TRP 190 H 0.31 0.17 0.09 -0.55 7.97 7.99 1je5A1 TRP 190 HA 0.02 0.16 0.65 -0.75 4.62 4.70 1je5A1 TRP 190 HB2 0.02 0.00 0.06 -0.04 3.23 3.27 1je5A1 TRP 190 HB3 0.01 0.04 0.02 -0.04 3.23 3.26 1je5A1 TRP 190 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 1je5A1 TRP 190 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1je5A1 TRP 190 HE3 0.01 0.04 0.01 -0.04 7.59 7.61 1je5A1 TRP 190 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 1je5A1 TRP 190 HZ3 0.01 0.10 0.02 -0.04 7.13 7.22 1je5A1 TRP 190 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1je5A1 ALA 191 H 0.14 0.17 -0.19 -0.55 8.40 7.98 1je5A1 ALA 191 HA 0.11 0.04 0.32 -0.75 4.34 4.06 1je5A1 ALA 191 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1je5A1 ASP 192 H 0.05 0.12 -0.28 -0.55 8.40 7.73 1je5A1 ASP 192 HA 0.04 0.06 0.38 -0.75 4.63 4.36 1je5A1 ASP 192 HB2 -0.01 0.05 -0.12 -0.04 2.71 2.59 1je5A1 ASP 192 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 1je5A1 GLU 193 H 0.13 0.23 -0.31 -0.55 8.60 8.11 1je5A1 GLU 193 HA 0.10 0.22 0.87 -0.75 4.29 4.72 1je5A1 GLU 193 HB2 0.31 -0.02 0.13 -0.04 2.09 2.47 1je5A1 GLU 193 HB3 0.21 0.04 0.13 -0.04 1.99 2.33 1je5A1 GLU 193 HG2 -0.07 -0.02 -0.02 -0.04 2.34 2.19 1je5A1 GLU 193 HG3 0.00 0.04 -0.19 -0.04 2.34 2.15 1je5A1 VAL 194 H 0.10 0.21 -0.31 -0.55 8.24 7.69 1je5A1 VAL 194 HA 0.11 0.05 0.51 -0.75 4.13 4.04 1je5A1 VAL 194 HB 0.06 0.02 0.08 -0.04 2.12 2.23 1je5A1 VAL 194 HG13 0.03 -0.04 -0.05 -0.04 0.97 0.87 1je5A1 VAL 194 HG23 0.08 0.06 0.02 -0.04 0.95 1.07 1je5A1 GLU 195 H 0.02 0.05 0.16 -0.55 8.60 8.28 1je5A1 GLU 195 HA -0.00 -0.02 0.42 -0.75 4.29 3.93 1je5A1 GLU 195 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1je5A1 GLU 195 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 1je5A1 GLU 195 HG2 0.03 0.17 -0.44 -0.04 2.34 2.06 1je5A1 GLU 195 HG3 0.02 -0.41 0.19 -0.04 2.34 2.09 1je5A1 GLU 196 H 0.02 0.04 0.16 -0.55 8.60 8.27 1je5A1 GLU 196 HA 0.02 0.32 1.02 -0.75 4.29 4.90 1je5A1 ASN 197 H 0.02 -0.00 0.06 -0.55 8.53 8.06 1je5A1 ASN 197 HA 0.02 0.01 0.20 -0.75 4.76 4.23 1je5A1 ASN 197 HB2 0.03 0.33 -0.10 -0.04 2.88 3.10 1je5A1 ASN 197 HB3 0.03 -0.01 0.07 -0.04 2.79 2.83 1je5A1 ASN 197 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 1je5A1 ASN 197 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73