============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 11.978 22.339 8.028 -99.200 -91.000 HIS 10 0.900 8.662 30.626 17.654 -99.200 -91.000 TYR 13 0.840 -2.643 32.107 23.369 -99.200 -91.000 TYR 24 0.840 -4.988 30.662 32.527 -99.200 -91.000 TYR 25 0.840 0.624 29.482 28.283 -99.200 -91.000 PHE 29 1.000 -2.378 26.327 31.521 -99.200 -91.000 TRP 31 1.040 3.757 25.754 30.411 -99.200 -91.000 TRP6 31 1.020 4.442 25.738 28.149 -99.200 -91.000 HIS 32 0.900 9.301 27.177 34.627 -99.200 -91.000 HIS 35 0.900 13.771 37.937 24.940 -99.200 -91.000 HIS 58 0.900 16.771 18.186 19.562 -99.200 -91.000 TRP 77 1.040 -4.492 35.394 12.924 -99.200 -91.000 TRP6 77 1.020 -5.197 34.484 14.994 -99.200 -91.000 HIS 81 0.900 -8.366 34.330 12.671 -99.200 -91.000 HIS 88 0.900 -0.189 34.463 13.761 -99.200 -91.000 HIS 89 0.900 3.666 32.223 13.598 -99.200 -91.000 TRP 92 1.040 7.866 23.517 11.720 -99.200 -91.000 TRP6 92 1.020 7.278 22.340 9.752 -99.200 -91.000 TYR 113 0.840 9.235 38.223 5.360 -99.200 -91.000 PHE 127 1.000 6.573 34.431 9.255 -99.200 -91.000 HIS 129 0.900 2.646 33.039 -0.693 -99.200 -91.000 TYR 143 0.840 17.496 29.288 18.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc5A1 ASN 3 HA -0.00 -0.04 0.19 -0.75 4.76 4.15 1jc5A1 ASN 3 HB2 -0.00 -0.05 -0.01 -0.04 2.88 2.78 1jc5A1 ASN 3 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 1jc5A1 ASN 3 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1jc5A1 ASN 3 HD22 -0.01 -0.02 -0.14 -0.04 7.74 7.53 1jc5A1 GLU 4 H -0.01 0.26 0.12 -0.55 8.60 8.42 1jc5A1 GLU 4 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1jc5A1 GLU 4 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.00 1jc5A1 GLU 4 HB3 -0.02 0.30 0.10 -0.04 1.99 2.33 1jc5A1 GLU 4 HG2 -0.03 -0.04 -0.36 -0.04 2.34 1.87 1jc5A1 GLU 4 HG3 -0.05 -0.05 -0.41 -0.04 2.34 1.79 1jc5A1 ASP 5 H -0.03 0.16 0.11 -0.55 8.40 8.09 1jc5A1 ASP 5 HA -0.03 0.10 0.74 -0.75 4.63 4.69 1jc5A1 ASP 5 HB2 -0.03 0.00 0.16 -0.04 2.71 2.80 1jc5A1 ASP 5 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 1jc5A1 LEU 6 H -0.15 0.21 0.19 -0.55 8.37 8.08 1jc5A1 LEU 6 HA -0.26 0.12 0.65 -0.75 4.35 4.11 1jc5A1 LEU 6 HB2 -0.82 0.03 0.03 -0.04 1.64 0.83 1jc5A1 LEU 6 HB3 -0.63 -0.04 0.13 -0.04 1.64 1.06 1jc5A1 LEU 6 HG -0.13 0.12 -0.02 -0.04 1.64 1.57 1jc5A1 LEU 6 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 1jc5A1 LEU 6 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 1jc5A1 PHE 7 H -0.06 0.11 -0.23 -0.55 8.34 7.61 1jc5A1 PHE 7 HA 0.02 0.22 0.90 -0.75 4.62 5.00 1jc5A1 PHE 7 HB2 -0.13 -0.02 -0.03 -0.04 3.15 2.93 1jc5A1 PHE 7 HB3 -0.08 -0.00 -0.08 -0.04 3.06 2.86 1jc5A1 PHE 7 HD2 0.10 0.00 -0.14 -0.04 7.28 7.20 1jc5A1 PHE 7 HE2 0.22 0.00 -0.09 -0.04 7.38 7.46 1jc5A1 PHE 7 HZ 0.21 0.03 -0.10 -0.04 7.32 7.42 1jc5A1 ILE 8 H 0.12 0.61 0.26 -0.55 8.25 8.69 1jc5A1 ILE 8 HA 0.06 0.08 0.50 -0.75 4.18 4.07 1jc5A1 ILE 8 HB -0.01 0.02 0.02 -0.04 1.89 1.88 1jc5A1 ILE 8 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.37 1jc5A1 ILE 8 HG13 0.00 -0.05 -0.04 -0.04 1.21 1.09 1jc5A1 ILE 8 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 1jc5A1 ILE 8 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.50 1jc5A1 CYS 9 H 0.05 0.24 0.14 -0.55 8.50 8.39 1jc5A1 CYS 9 HA -0.06 0.07 0.32 -0.75 4.58 4.15 1jc5A1 CYS 9 HB2 0.05 0.05 0.15 -0.04 2.97 3.18 1jc5A1 CYS 9 HB3 0.19 0.23 -0.01 -0.04 2.97 3.34 1jc5A1 ILE 10 H -0.07 0.20 0.13 -0.55 8.25 7.96 1jc5A1 ILE 10 HA 0.04 0.06 0.72 -0.75 4.18 4.25 1jc5A1 ILE 10 HB 0.02 0.01 0.15 -0.04 1.89 2.03 1jc5A1 ILE 10 HG12 -0.29 0.02 -0.01 -0.04 1.49 1.17 1jc5A1 ILE 10 HG13 -0.23 -0.05 0.05 -0.04 1.21 0.95 1jc5A1 ILE 10 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 1jc5A1 ILE 10 HD13 0.01 0.01 -0.01 -0.04 0.88 0.86 1jc5A1 ASP 11 H 0.14 0.32 0.39 -0.55 8.40 8.70 1jc5A1 ASP 11 HA 0.11 0.13 0.41 -0.75 4.63 4.54 1jc5A1 ASP 11 HB2 0.13 -0.07 -0.06 -0.04 2.71 2.67 1jc5A1 ASP 11 HB3 0.07 -0.04 -0.09 -0.04 2.70 2.59 1jc5A1 HIS 12 H -0.10 0.32 0.20 -0.55 8.41 8.28 1jc5A1 HIS 12 HA 0.10 0.28 0.57 -0.75 4.63 4.83 1jc5A1 HIS 12 HB2 0.07 -0.00 -0.14 -0.04 3.26 3.15 1jc5A1 HIS 12 HB3 0.09 0.10 -0.19 -0.04 3.20 3.16 1jc5A1 HIS 12 HD2 -0.05 -0.02 -0.40 -0.04 6.97 6.46 1jc5A1 HIS 12 HE1 0.08 0.00 -0.18 -0.04 7.75 7.61 1jc5A1 VAL 13 H 0.18 0.58 0.37 -0.55 8.24 8.83 1jc5A1 VAL 13 HA 0.00 0.20 1.10 -0.75 4.13 4.68 1jc5A1 VAL 13 HB 0.10 -0.02 0.20 -0.04 2.12 2.35 1jc5A1 VAL 13 HG13 0.05 0.01 -0.12 -0.04 0.97 0.86 1jc5A1 VAL 13 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 1jc5A1 ALA 14 H -0.19 0.68 0.33 -0.55 8.40 8.67 1jc5A1 ALA 14 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1jc5A1 ALA 14 HB3 -0.38 -0.03 0.05 -0.04 1.41 1.01 1jc5A1 TYR 15 H 0.06 0.99 0.47 -0.55 8.29 9.26 1jc5A1 TYR 15 HA -0.07 0.15 0.93 -0.75 4.56 4.82 1jc5A1 TYR 15 HB2 -0.02 0.01 -0.08 -0.04 3.06 2.93 1jc5A1 TYR 15 HB3 -0.08 -0.01 0.08 -0.04 2.98 2.93 1jc5A1 TYR 15 HD2 -0.02 -0.05 -0.19 -0.04 7.15 6.84 1jc5A1 TYR 15 HE2 0.06 -0.02 -0.18 -0.04 6.85 6.67 1jc5A1 ALA 16 H -0.31 0.63 0.32 -0.55 8.40 8.49 1jc5A1 ALA 16 HA -0.36 0.20 0.98 -0.75 4.34 4.41 1jc5A1 ALA 16 HB3 -0.63 0.01 0.04 -0.04 1.41 0.78 1jc5A1 CYS 17 H -0.24 0.77 0.43 -0.55 8.50 8.91 1jc5A1 CYS 17 HA -0.14 0.17 0.60 -0.75 4.58 4.45 1jc5A1 CYS 17 HB2 -0.13 -0.02 0.09 -0.04 2.97 2.87 1jc5A1 CYS 17 HB3 -0.64 0.06 -0.20 -0.04 2.97 2.15 1jc5A1 PRO 18 HA -0.02 0.11 0.60 -0.51 4.44 4.62 1jc5A1 PRO 18 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 1jc5A1 PRO 18 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1jc5A1 PRO 18 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.03 1jc5A1 PRO 18 HG3 0.00 0.17 0.11 -0.04 2.03 2.27 1jc5A1 PRO 18 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1jc5A1 PRO 18 HD3 0.00 0.27 0.06 -0.04 3.65 3.94 1jc5A1 ASP 19 H -0.03 0.16 -0.26 -0.55 8.40 7.72 1jc5A1 ASP 19 HA -0.02 0.20 0.86 -0.75 4.63 4.92 1jc5A1 ASP 19 HB2 -0.00 0.14 -0.18 -0.04 2.71 2.62 1jc5A1 ASP 19 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 1jc5A1 ALA 20 H -0.02 0.27 -0.00 -0.55 8.40 8.09 1jc5A1 ALA 20 HA -0.01 0.11 0.27 -0.75 4.34 3.95 1jc5A1 ALA 20 HB3 -0.03 0.04 -0.11 -0.04 1.41 1.27 1jc5A1 ASP 21 H 0.00 0.12 -0.14 -0.55 8.40 7.83 1jc5A1 ASP 21 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1jc5A1 ASP 21 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1jc5A1 ASP 21 HB3 0.01 0.08 -0.10 -0.04 2.70 2.65 1jc5A1 GLU 22 H 0.02 0.08 -0.26 -0.55 8.60 7.89 1jc5A1 GLU 22 HA 0.05 0.08 0.34 -0.75 4.29 4.00 1jc5A1 GLU 22 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 1jc5A1 GLU 22 HB3 0.02 0.10 0.05 -0.04 1.99 2.13 1jc5A1 GLU 22 HG2 0.03 0.00 -0.14 -0.04 2.34 2.19 1jc5A1 GLU 22 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 1jc5A1 ALA 23 H 0.06 0.35 -0.26 -0.55 8.40 8.01 1jc5A1 ALA 23 HA 0.19 0.06 0.39 -0.75 4.34 4.23 1jc5A1 ALA 23 HB3 0.21 0.02 0.02 -0.04 1.41 1.62 1jc5A1 SER 24 H 0.06 0.59 -0.13 -0.55 8.46 8.44 1jc5A1 SER 24 HA 0.05 0.03 0.39 -0.75 4.49 4.21 1jc5A1 SER 24 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1jc5A1 SER 24 HB3 0.04 0.08 0.12 -0.04 3.93 4.13 1jc5A1 LYS 25 H 0.08 0.59 -0.17 -0.55 8.42 8.36 1jc5A1 LYS 25 HA 0.05 0.04 0.45 -0.75 4.32 4.12 1jc5A1 LYS 25 HB2 0.06 0.10 0.09 -0.04 1.87 2.08 1jc5A1 LYS 25 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1jc5A1 LYS 25 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1jc5A1 LYS 25 HG3 0.04 0.03 0.03 -0.04 1.46 1.51 1jc5A1 LYS 25 HD2 0.03 -0.02 -0.16 -0.04 1.69 1.50 1jc5A1 LYS 25 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 1jc5A1 LYS 25 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1jc5A1 LYS 25 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1jc5A1 TYR 26 H 0.20 0.37 -0.35 -0.55 8.29 7.96 1jc5A1 TYR 26 HA -0.10 0.03 0.54 -0.75 4.56 4.28 1jc5A1 TYR 26 HB2 -0.03 0.06 0.11 -0.04 3.06 3.16 1jc5A1 TYR 26 HB3 0.02 0.12 0.17 -0.04 2.98 3.26 1jc5A1 TYR 26 HD2 -0.22 0.02 -0.08 -0.04 7.15 6.82 1jc5A1 TYR 26 HE2 -0.37 0.01 -0.04 -0.04 6.85 6.41 1jc5A1 TYR 27 H 0.33 0.63 -0.06 -0.55 8.29 8.64 1jc5A1 TYR 27 HA -0.06 0.00 0.36 -0.75 4.56 4.11 1jc5A1 TYR 27 HB2 0.06 0.11 0.16 -0.04 3.06 3.34 1jc5A1 TYR 27 HB3 0.10 -0.02 -0.13 -0.04 2.98 2.88 1jc5A1 TYR 27 HD2 -0.28 0.07 -0.05 -0.04 7.15 6.85 1jc5A1 TYR 27 HE2 -0.94 -0.01 -0.08 -0.04 6.85 5.78 1jc5A1 GLN 28 H 0.11 0.39 -0.34 -0.55 8.47 8.08 1jc5A1 GLN 28 HA 0.09 0.22 0.55 -0.75 4.36 4.46 1jc5A1 GLN 28 HB2 0.03 -0.03 0.14 -0.04 2.15 2.24 1jc5A1 GLN 28 HB3 0.03 -0.00 0.01 -0.04 2.02 2.01 1jc5A1 GLN 28 HG2 0.11 0.10 -0.06 -0.04 2.40 2.51 1jc5A1 GLN 28 HG3 0.12 0.40 0.06 -0.04 2.39 2.93 1jc5A1 GLN 28 HE21 0.05 -0.05 -0.10 -0.04 6.97 6.83 1jc5A1 GLN 28 HE22 0.07 0.01 -0.40 -0.04 7.69 7.33 1jc5A1 GLU 29 H -0.06 0.57 0.02 -0.55 8.60 8.59 1jc5A1 GLU 29 HA -0.06 0.05 0.44 -0.75 4.29 3.96 1jc5A1 GLU 29 HB2 -0.13 0.04 0.24 -0.04 2.09 2.20 1jc5A1 GLU 29 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.84 1jc5A1 GLU 29 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1jc5A1 GLU 29 HG3 -0.02 -0.01 0.14 -0.04 2.34 2.41 1jc5A1 THR 30 H -0.46 0.48 0.02 -0.55 8.28 7.77 1jc5A1 THR 30 HA -0.28 0.11 0.66 -0.75 4.39 4.12 1jc5A1 THR 30 HB -1.66 0.08 0.11 -0.04 4.32 2.80 1jc5A1 THR 30 HG23 -0.55 -0.02 -0.08 -0.04 1.22 0.54 1jc5A1 PHE 31 H -0.41 0.22 -0.05 -0.55 8.34 7.55 1jc5A1 PHE 31 HA -0.07 0.15 0.76 -0.75 4.62 4.70 1jc5A1 PHE 31 HB2 -0.24 0.16 0.17 -0.04 3.15 3.19 1jc5A1 PHE 31 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 1jc5A1 PHE 31 HD2 -0.76 0.04 -0.08 -0.04 7.28 6.44 1jc5A1 PHE 31 HE2 -0.35 -0.02 -0.07 -0.04 7.38 6.90 1jc5A1 PHE 31 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.18 1jc5A1 GLY 32 H 0.04 0.18 -0.28 -0.55 8.43 7.82 1jc5A1 GLY 32 HA2 -0.00 0.17 0.39 -0.51 4.01 4.05 1jc5A1 GLY 32 HA3 0.05 -0.01 0.46 -0.51 4.01 4.00 1jc5A1 TRP 33 H 0.40 0.47 -0.08 -0.55 7.97 8.21 1jc5A1 TRP 33 HA -0.01 0.17 0.57 -0.75 4.62 4.60 1jc5A1 TRP 33 HB2 0.30 -0.03 -0.17 -0.04 3.23 3.29 1jc5A1 TRP 33 HB3 0.21 -0.08 -0.15 -0.04 3.23 3.17 1jc5A1 TRP 33 HD1 0.08 0.16 -0.29 -0.04 7.22 7.13 1jc5A1 TRP 33 HE1 -0.08 0.01 -0.04 -0.04 10.20 10.05 1jc5A1 TRP 33 HE3 0.18 -0.08 -0.40 -0.04 7.59 7.25 1jc5A1 TRP 33 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.37 1jc5A1 TRP 33 HZ3 0.11 0.01 -0.13 -0.04 7.13 7.07 1jc5A1 TRP 33 HH2 0.08 0.02 -0.07 -0.04 7.19 7.18 1jc5A1 HIS 34 H 0.25 0.75 0.23 -0.55 8.41 9.09 1jc5A1 HIS 34 HA 0.13 0.16 0.92 -0.75 4.63 5.08 1jc5A1 HIS 34 HB2 0.02 0.08 -0.11 -0.04 3.26 3.21 1jc5A1 HIS 34 HB3 0.04 0.00 -0.10 -0.04 3.20 3.10 1jc5A1 HIS 34 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.83 1jc5A1 HIS 34 HE1 -0.05 0.09 -0.01 -0.04 7.75 7.74 1jc5A1 GLU 35 H 0.14 0.18 0.12 -0.55 8.60 8.49 1jc5A1 GLU 35 HA 0.13 0.14 0.71 -0.75 4.29 4.52 1jc5A1 GLU 35 HB2 0.09 0.01 0.04 -0.04 2.09 2.18 1jc5A1 GLU 35 HB3 0.07 0.00 0.13 -0.04 1.99 2.16 1jc5A1 GLU 35 HG2 0.05 -0.05 -0.26 -0.04 2.34 2.04 1jc5A1 GLU 35 HG3 0.05 0.02 -0.04 -0.04 2.34 2.32 1jc5A1 LEU 36 H 0.11 0.71 0.42 -0.55 8.37 9.06 1jc5A1 LEU 36 HA 0.08 0.21 0.88 -0.75 4.35 4.76 1jc5A1 LEU 36 HB2 0.08 -0.03 0.02 -0.04 1.64 1.67 1jc5A1 LEU 36 HB3 0.06 -0.04 0.07 -0.04 1.64 1.68 1jc5A1 LEU 36 HG 0.10 0.08 -0.14 -0.04 1.64 1.64 1jc5A1 LEU 36 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1jc5A1 LEU 36 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 1jc5A1 HIS 37 H 0.10 0.26 0.19 -0.55 8.41 8.41 1jc5A1 HIS 37 HA 0.00 0.11 0.60 -0.75 4.63 4.59 1jc5A1 HIS 37 HB2 -0.01 0.20 -0.25 -0.04 3.26 3.16 1jc5A1 HIS 37 HB3 -0.02 -0.11 -0.06 -0.04 3.20 2.98 1jc5A1 HIS 37 HD2 -0.03 -0.07 -0.30 -0.04 6.97 6.53 1jc5A1 HIS 37 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.71 1jc5A1 ARG 38 H -0.56 0.29 0.20 -0.55 8.46 7.84 1jc5A1 ARG 38 HA -0.10 0.24 1.09 -0.75 4.34 4.82 1jc5A1 ARG 38 HB2 -0.07 -0.00 -0.11 -0.04 1.90 1.67 1jc5A1 ARG 38 HB3 -0.13 0.00 0.08 -0.04 1.80 1.70 1jc5A1 ARG 38 HG2 -0.07 -0.01 -0.17 -0.04 1.67 1.37 1jc5A1 ARG 38 HG3 -0.05 0.02 -0.01 -0.04 1.67 1.59 1jc5A1 ARG 38 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.09 1jc5A1 ARG 38 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 1jc5A1 GLU 39 H -0.06 0.85 0.40 -0.55 8.60 9.24 1jc5A1 GLU 39 HA -0.09 0.18 0.96 -0.75 4.29 4.58 1jc5A1 GLU 39 HB2 0.07 -0.00 0.00 -0.04 2.09 2.11 1jc5A1 GLU 39 HB3 0.03 -0.01 -0.13 -0.04 1.99 1.84 1jc5A1 GLU 39 HG2 0.06 0.05 0.09 -0.04 2.34 2.50 1jc5A1 GLU 39 HG3 0.25 0.03 -0.21 -0.04 2.34 2.37 1jc5A1 GLU 40 H -0.02 0.28 0.18 -0.55 8.60 8.49 1jc5A1 GLU 40 HA -0.02 0.17 1.06 -0.75 4.29 4.75 1jc5A1 GLU 40 HB2 -0.03 -0.02 -0.08 -0.04 2.09 1.93 1jc5A1 GLU 40 HB3 -0.02 0.02 0.11 -0.04 1.99 2.07 1jc5A1 GLU 40 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 1jc5A1 GLU 40 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.26 1jc5A1 ASN 41 H -0.01 0.71 0.20 -0.55 8.53 8.88 1jc5A1 ASN 41 HA -0.00 0.24 0.93 -0.75 4.76 5.17 1jc5A1 ASN 41 HB2 0.01 0.07 -0.05 -0.04 2.88 2.86 1jc5A1 ASN 41 HB3 0.00 0.02 0.21 -0.04 2.79 2.98 1jc5A1 ASN 41 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 1jc5A1 ASN 41 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 1jc5A1 PRO 42 HA -0.01 0.05 0.35 -0.51 4.44 4.32 1jc5A1 PRO 42 HB2 -0.00 0.02 0.07 -0.04 2.28 2.32 1jc5A1 PRO 42 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 1jc5A1 PRO 42 HG2 -0.00 0.09 0.06 -0.04 2.03 2.13 1jc5A1 PRO 42 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1jc5A1 PRO 42 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1jc5A1 PRO 42 HD3 -0.01 0.34 -0.14 -0.04 3.65 3.80 1jc5A1 GLU 43 H -0.00 0.12 -0.20 -0.55 8.60 7.98 1jc5A1 GLU 43 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1jc5A1 GLU 43 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1jc5A1 GLU 43 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.95 1jc5A1 GLU 43 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.14 1jc5A1 GLU 43 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1jc5A1 GLN 44 H -0.00 0.10 -0.11 -0.55 8.47 7.92 1jc5A1 GLN 44 HA -0.00 0.12 0.51 -0.75 4.36 4.23 1jc5A1 GLN 44 HB2 0.00 0.01 0.13 -0.04 2.15 2.25 1jc5A1 GLN 44 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.94 1jc5A1 GLN 44 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 1jc5A1 GLN 44 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1jc5A1 GLN 44 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.87 1jc5A1 GLN 44 HE22 -0.00 -0.00 -0.40 -0.04 7.69 7.24 1jc5A1 GLY 45 H -0.01 0.28 -0.59 -0.55 8.43 7.58 1jc5A1 GLY 45 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 1jc5A1 GLY 45 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.93 1jc5A1 VAL 46 H -0.01 0.28 -0.17 -0.55 8.24 7.79 1jc5A1 VAL 46 HA -0.03 0.26 1.09 -0.75 4.13 4.70 1jc5A1 VAL 46 HB -0.03 -0.01 -0.18 -0.04 2.12 1.86 1jc5A1 VAL 46 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.80 1jc5A1 VAL 46 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.69 1jc5A1 VAL 47 H -0.04 0.74 0.33 -0.55 8.24 8.72 1jc5A1 VAL 47 HA -0.02 0.17 1.08 -0.75 4.13 4.60 1jc5A1 VAL 47 HB -0.02 -0.02 -0.01 -0.04 2.12 2.02 1jc5A1 VAL 47 HG13 -0.03 0.04 0.01 -0.04 0.97 0.95 1jc5A1 VAL 47 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 1jc5A1 GLU 48 H -0.02 0.85 0.40 -0.55 8.60 9.28 1jc5A1 GLU 48 HA -0.03 0.42 1.21 -0.75 4.29 5.13 1jc5A1 GLU 48 HB2 0.01 -0.06 0.03 -0.04 2.09 2.02 1jc5A1 GLU 48 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 1jc5A1 GLU 48 HG2 -0.03 0.05 -0.13 -0.04 2.34 2.19 1jc5A1 GLU 48 HG3 -0.02 -0.10 -0.53 -0.04 2.34 1.65 1jc5A1 ILE 49 H -0.03 0.66 0.36 -0.55 8.25 8.70 1jc5A1 ILE 49 HA 0.00 0.26 1.18 -0.75 4.18 4.86 1jc5A1 ILE 49 HB -0.02 -0.05 0.12 -0.04 1.89 1.90 1jc5A1 ILE 49 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 1jc5A1 ILE 49 HG13 -0.02 -0.09 -0.44 -0.04 1.21 0.62 1jc5A1 ILE 49 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 1jc5A1 ILE 49 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.64 1jc5A1 MET 50 H 0.06 0.65 0.35 -0.55 8.47 8.98 1jc5A1 MET 50 HA 0.02 0.21 0.97 -0.75 4.52 4.98 1jc5A1 MET 50 HB2 0.09 -0.08 0.16 -0.04 2.15 2.28 1jc5A1 MET 50 HB3 0.04 0.08 -0.01 -0.04 2.03 2.10 1jc5A1 MET 50 HG2 0.06 -0.05 -0.16 -0.04 2.63 2.44 1jc5A1 MET 50 HG3 -0.03 0.01 -0.11 -0.04 2.56 2.40 1jc5A1 MET 50 HE3 -0.13 0.01 -0.16 -0.04 2.10 1.78 1jc5A1 MET 51 H 0.11 0.80 0.48 -0.55 8.47 9.31 1jc5A1 MET 51 HA 0.22 0.30 1.09 -0.75 4.52 5.37 1jc5A1 MET 51 HB2 0.20 -0.05 0.06 -0.04 2.15 2.32 1jc5A1 MET 51 HB3 0.48 0.03 -0.07 -0.04 2.03 2.43 1jc5A1 MET 51 HG2 -0.05 0.01 -0.19 -0.04 2.63 2.36 1jc5A1 MET 51 HG3 -0.34 -0.02 -0.12 -0.04 2.56 2.03 1jc5A1 MET 51 HE3 0.24 0.02 -0.36 -0.04 2.10 1.96 1jc5A1 ALA 52 H 0.29 0.59 0.36 -0.55 8.40 9.10 1jc5A1 ALA 52 HA -0.07 0.17 0.94 -0.75 4.34 4.62 1jc5A1 ALA 52 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1jc5A1 PRO 53 HA -1.65 0.12 0.51 -0.51 4.44 2.91 1jc5A1 PRO 53 HB2 -0.46 0.03 0.07 -0.04 2.28 1.89 1jc5A1 PRO 53 HB3 -1.08 0.02 0.11 -0.04 2.02 1.02 1jc5A1 PRO 53 HG2 -0.32 0.00 0.01 -0.04 2.03 1.69 1jc5A1 PRO 53 HG3 -0.31 0.05 0.08 -0.04 2.03 1.81 1jc5A1 PRO 53 HD2 -0.33 0.11 0.24 -0.04 3.68 3.66 1jc5A1 PRO 53 HD3 -0.84 0.17 0.23 -0.04 3.65 3.16 1jc5A1 ALA 54 H -0.24 0.12 -0.31 -0.55 8.40 7.43 1jc5A1 ALA 54 HA -0.18 0.23 0.81 -0.75 4.34 4.45 1jc5A1 ALA 54 HB3 -0.15 0.00 -0.04 -0.04 1.41 1.18 1jc5A1 ALA 55 H -0.58 0.16 0.10 -0.55 8.40 7.54 1jc5A1 ALA 55 HA -0.42 0.10 0.39 -0.75 4.34 3.65 1jc5A1 ALA 55 HB3 -0.33 0.01 0.06 -0.04 1.41 1.11 1jc5A1 LYS 56 H -0.17 0.06 -0.19 -0.55 8.42 7.57 1jc5A1 LYS 56 HA -0.06 0.17 0.90 -0.75 4.32 4.58 1jc5A1 LYS 56 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.77 1jc5A1 LYS 56 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.76 1jc5A1 LYS 56 HG2 -0.05 0.09 -0.15 -0.04 1.46 1.30 1jc5A1 LYS 56 HG3 -0.09 -0.13 -0.24 -0.04 1.46 0.95 1jc5A1 LYS 56 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1jc5A1 LYS 56 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 1jc5A1 LYS 56 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1jc5A1 LYS 56 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1jc5A1 LEU 57 H -0.03 0.14 0.05 -0.55 8.37 7.98 1jc5A1 LEU 57 HA -0.04 0.02 0.40 -0.75 4.35 3.98 1jc5A1 LEU 57 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 1jc5A1 LEU 57 HB3 0.01 0.18 0.02 -0.04 1.64 1.81 1jc5A1 LEU 57 HG -0.00 -0.01 -0.03 -0.04 1.64 1.55 1jc5A1 LEU 57 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1jc5A1 LEU 57 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1jc5A1 THR 58 H -0.02 0.08 0.19 -0.55 8.28 7.98 1jc5A1 THR 58 HA -0.01 0.19 0.73 -0.75 4.39 4.54 1jc5A1 THR 58 HB 0.02 -0.07 0.12 -0.04 4.32 4.35 1jc5A1 THR 58 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 1jc5A1 GLU 59 H -0.01 0.14 0.11 -0.55 8.60 8.30 1jc5A1 GLU 59 HA -0.10 0.10 0.27 -0.75 4.29 3.81 1jc5A1 GLU 59 HB2 -0.06 0.00 0.14 -0.04 2.09 2.13 1jc5A1 GLU 59 HB3 -0.09 -0.04 0.10 -0.04 1.99 1.92 1jc5A1 GLU 59 HG2 -0.60 0.04 -0.19 -0.04 2.34 1.56 1jc5A1 GLU 59 HG3 -0.19 0.00 0.02 -0.04 2.34 2.13 1jc5A1 HIS 60 H 0.14 0.03 -0.16 -0.55 8.41 7.87 1jc5A1 HIS 60 HA -0.02 0.27 0.80 -0.75 4.63 4.92 1jc5A1 HIS 60 HB2 -0.02 -0.04 0.03 -0.04 3.26 3.19 1jc5A1 HIS 60 HB3 -0.03 0.02 0.15 -0.04 3.20 3.30 1jc5A1 HIS 60 HD2 -0.04 0.35 0.01 -0.04 6.97 7.24 1jc5A1 HIS 60 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 1jc5A1 MET 61 H 0.03 0.32 -0.44 -0.55 8.47 7.82 1jc5A1 MET 61 HA 0.03 -0.01 0.44 -0.75 4.52 4.22 1jc5A1 MET 61 HB2 -0.00 -0.17 0.14 -0.04 2.15 2.08 1jc5A1 MET 61 HB3 0.01 0.06 0.17 -0.04 2.03 2.23 1jc5A1 MET 61 HG2 -0.02 0.17 -0.26 -0.04 2.63 2.48 1jc5A1 MET 61 HG3 -0.04 0.01 0.05 -0.04 2.56 2.55 1jc5A1 MET 61 HE3 -0.08 0.00 -0.00 -0.04 2.10 1.98 1jc5A1 THR 62 H 0.05 0.03 0.28 -0.55 8.28 8.09 1jc5A1 THR 62 HA 0.11 0.31 0.62 -0.75 4.39 4.67 1jc5A1 THR 62 HB 0.09 -0.11 0.13 -0.04 4.32 4.39 1jc5A1 THR 62 HG23 0.13 -0.01 -0.27 -0.04 1.22 1.03 1jc5A1 GLN 63 H 0.18 0.46 0.36 -0.55 8.47 8.92 1jc5A1 GLN 63 HA 0.21 0.17 1.02 -0.75 4.36 5.01 1jc5A1 GLN 63 HB2 0.15 -0.12 -0.02 -0.04 2.15 2.12 1jc5A1 GLN 63 HB3 0.16 0.19 0.15 -0.04 2.02 2.48 1jc5A1 GLN 63 HG2 0.08 -0.02 -0.13 -0.04 2.40 2.28 1jc5A1 GLN 63 HG3 0.12 0.16 -0.00 -0.04 2.39 2.63 1jc5A1 GLN 63 HE21 0.06 -0.08 -0.08 -0.04 6.97 6.83 1jc5A1 GLN 63 HE22 0.14 0.14 -0.02 -0.04 7.69 7.91 1jc5A1 VAL 64 H 0.37 0.78 0.41 -0.55 8.24 9.25 1jc5A1 VAL 64 HA 0.15 0.16 1.07 -0.75 4.13 4.75 1jc5A1 VAL 64 HB 0.08 -0.03 0.12 -0.04 2.12 2.24 1jc5A1 VAL 64 HG13 -0.18 0.00 -0.15 -0.04 0.97 0.60 1jc5A1 VAL 64 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 1jc5A1 GLN 65 H 0.08 0.64 0.22 -0.55 8.47 8.86 1jc5A1 GLN 65 HA -0.03 0.29 1.11 -0.75 4.36 4.98 1jc5A1 GLN 65 HB2 -0.23 -0.00 -0.14 -0.04 2.15 1.73 1jc5A1 GLN 65 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.92 1jc5A1 GLN 65 HG2 -0.05 0.01 -0.46 -0.04 2.40 1.86 1jc5A1 GLN 65 HG3 -0.09 0.02 -0.17 -0.04 2.39 2.10 1jc5A1 GLN 65 HE21 0.19 -0.00 -0.15 -0.04 6.97 6.97 1jc5A1 GLN 65 HE22 0.05 -0.05 -0.14 -0.04 7.69 7.51 1jc5A1 VAL 66 H -0.04 0.70 0.37 -0.55 8.24 8.73 1jc5A1 VAL 66 HA 0.04 0.25 0.80 -0.75 4.13 4.47 1jc5A1 VAL 66 HB -0.03 -0.08 0.21 -0.04 2.12 2.17 1jc5A1 VAL 66 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1jc5A1 VAL 66 HG23 -0.11 0.02 -0.08 -0.04 0.95 0.74 1jc5A1 MET 67 H -0.15 0.86 0.49 -0.55 8.47 9.13 1jc5A1 MET 67 HA -0.08 0.29 1.13 -0.75 4.52 5.11 1jc5A1 MET 67 HB2 -0.26 -0.04 0.03 -0.04 2.15 1.84 1jc5A1 MET 67 HB3 -0.16 -0.04 -0.02 -0.04 2.03 1.77 1jc5A1 MET 67 HG2 -0.07 -0.01 -0.22 -0.04 2.63 2.30 1jc5A1 MET 67 HG3 -0.11 0.07 -0.29 -0.04 2.56 2.19 1jc5A1 MET 67 HE3 -0.56 0.01 -0.24 -0.04 2.10 1.27 1jc5A1 ALA 68 H -0.07 0.54 0.37 -0.55 8.40 8.69 1jc5A1 ALA 68 HA -0.09 0.41 0.85 -0.75 4.34 4.75 1jc5A1 ALA 68 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.19 1jc5A1 PRO 69 HA -0.03 0.19 0.78 -0.51 4.44 4.87 1jc5A1 PRO 69 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 1jc5A1 PRO 69 HB3 -0.01 -0.13 0.05 -0.04 2.02 1.89 1jc5A1 PRO 69 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1jc5A1 PRO 69 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 1jc5A1 PRO 69 HD2 -0.03 0.23 0.30 -0.04 3.68 4.13 1jc5A1 PRO 69 HD3 -0.03 0.13 0.06 -0.04 3.65 3.76 1jc5A1 LEU 70 H -0.01 0.74 0.42 -0.55 8.37 8.97 1jc5A1 LEU 70 HA -0.01 0.17 0.79 -0.75 4.35 4.54 1jc5A1 LEU 70 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1jc5A1 LEU 70 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1jc5A1 LEU 70 HG -0.02 -0.07 -0.72 -0.04 1.64 0.79 1jc5A1 LEU 70 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.60 1jc5A1 LEU 70 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.63 1jc5A1 ASN 71 H -0.01 0.17 0.26 -0.55 8.53 8.41 1jc5A1 ASN 71 HA -0.00 0.17 0.51 -0.75 4.76 4.68 1jc5A1 ASN 71 HB2 -0.00 0.02 0.14 -0.04 2.88 2.99 1jc5A1 ASN 71 HB3 -0.00 0.21 -0.08 -0.04 2.79 2.87 1jc5A1 ASN 71 HD21 -0.00 0.13 -0.02 -0.04 7.03 7.09 1jc5A1 ASN 71 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.69 1jc5A1 ASP 72 H 0.00 0.23 0.12 -0.55 8.40 8.21 1jc5A1 ASP 72 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1jc5A1 ASP 72 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 1jc5A1 ASP 72 HB3 0.01 0.07 0.16 -0.04 2.70 2.89 1jc5A1 GLU 73 H 0.00 -0.04 -0.75 -0.55 8.60 7.27 1jc5A1 GLU 73 HA 0.01 0.21 0.78 -0.75 4.29 4.54 1jc5A1 GLU 73 HB2 0.00 -0.00 -0.04 -0.04 2.09 2.01 1jc5A1 GLU 73 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1jc5A1 GLU 73 HG2 0.00 -0.12 -0.10 -0.04 2.34 2.08 1jc5A1 GLU 73 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1jc5A1 SER 74 H 0.00 0.23 0.08 -0.55 8.46 8.23 1jc5A1 SER 74 HA 0.00 0.16 0.43 -0.75 4.49 4.33 1jc5A1 SER 74 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 1jc5A1 SER 74 HB3 -0.01 -0.00 0.36 -0.04 3.93 4.24 1jc5A1 THR 75 H -0.00 0.23 0.20 -0.55 8.28 8.15 1jc5A1 THR 75 HA 0.03 0.15 0.39 -0.75 4.39 4.21 1jc5A1 THR 75 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1jc5A1 THR 75 HG23 0.01 0.01 -0.14 -0.04 1.22 1.07 1jc5A1 VAL 76 H -0.03 0.11 -0.15 -0.55 8.24 7.62 1jc5A1 VAL 76 HA -0.05 0.10 0.29 -0.75 4.13 3.72 1jc5A1 VAL 76 HB -0.06 -0.02 -0.08 -0.04 2.12 1.92 1jc5A1 VAL 76 HG13 -0.13 0.01 -0.27 -0.04 0.97 0.54 1jc5A1 VAL 76 HG23 -0.20 0.00 -0.08 -0.04 0.95 0.63 1jc5A1 ALA 77 H 0.02 0.13 -0.37 -0.55 8.40 7.64 1jc5A1 ALA 77 HA 0.05 0.06 0.36 -0.75 4.34 4.06 1jc5A1 ALA 77 HB3 0.02 0.05 -0.00 -0.04 1.41 1.44 1jc5A1 LYS 78 H 0.07 0.42 -0.23 -0.55 8.42 8.13 1jc5A1 LYS 78 HA 0.05 0.04 0.48 -0.75 4.32 4.14 1jc5A1 LYS 78 HB2 0.08 0.09 0.07 -0.04 1.87 2.07 1jc5A1 LYS 78 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1jc5A1 LYS 78 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 1jc5A1 LYS 78 HG3 0.03 0.08 -0.07 -0.04 1.46 1.46 1jc5A1 LYS 78 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1jc5A1 LYS 78 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1jc5A1 LYS 78 HE2 0.01 -0.04 0.03 -0.04 2.99 2.96 1jc5A1 LYS 78 HE3 0.01 0.09 0.07 -0.04 2.99 3.13 1jc5A1 TRP 79 H 0.27 0.35 -0.31 -0.55 7.97 7.73 1jc5A1 TRP 79 HA 0.08 0.06 0.43 -0.75 4.62 4.44 1jc5A1 TRP 79 HB2 0.05 -0.00 0.03 -0.04 3.23 3.27 1jc5A1 TRP 79 HB3 -0.03 0.07 0.10 -0.04 3.23 3.34 1jc5A1 TRP 79 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.14 1jc5A1 TRP 79 HE1 -0.21 0.05 0.03 -0.04 10.20 10.02 1jc5A1 TRP 79 HE3 -0.11 0.01 -0.38 -0.04 7.59 7.07 1jc5A1 TRP 79 HZ2 -0.17 0.12 -0.02 -0.04 7.44 7.33 1jc5A1 TRP 79 HZ3 -0.10 0.10 -0.11 -0.04 7.13 6.98 1jc5A1 TRP 79 HH2 -0.05 -0.07 -0.19 -0.04 7.19 6.83 1jc5A1 LEU 80 H 0.33 0.55 -0.12 -0.55 8.37 8.58 1jc5A1 LEU 80 HA 0.17 0.13 0.23 -0.75 4.35 4.12 1jc5A1 LEU 80 HB2 0.13 0.08 0.09 -0.04 1.64 1.89 1jc5A1 LEU 80 HB3 0.10 -0.04 -0.16 -0.04 1.64 1.49 1jc5A1 LEU 80 HG 0.31 0.02 -0.13 -0.04 1.64 1.80 1jc5A1 LEU 80 HD13 0.03 -0.02 -0.36 -0.04 0.93 0.54 1jc5A1 LEU 80 HD23 0.24 0.02 -0.44 -0.04 0.89 0.67 1jc5A1 ALA 81 H 0.07 0.45 -0.33 -0.55 8.40 8.04 1jc5A1 ALA 81 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1jc5A1 ALA 81 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1jc5A1 LYS 82 H -0.01 0.48 -0.27 -0.55 8.42 8.07 1jc5A1 LYS 82 HA -0.11 0.02 0.49 -0.75 4.32 3.96 1jc5A1 LYS 82 HB2 -0.04 0.11 0.14 -0.04 1.87 2.03 1jc5A1 LYS 82 HB3 -0.18 -0.07 0.20 -0.04 1.79 1.69 1jc5A1 LYS 82 HG2 -0.05 -0.08 0.03 -0.04 1.46 1.32 1jc5A1 LYS 82 HG3 -0.01 0.33 0.16 -0.04 1.46 1.91 1jc5A1 LYS 82 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1jc5A1 LYS 82 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.59 1jc5A1 LYS 82 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1jc5A1 LYS 82 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1jc5A1 HIS 83 H -0.08 0.25 -0.91 -0.55 8.41 7.13 1jc5A1 HIS 83 HA -0.27 0.15 0.83 -0.75 4.63 4.58 1jc5A1 HIS 83 HB2 -0.73 0.05 0.06 -0.04 3.26 2.60 1jc5A1 HIS 83 HB3 -0.45 -0.03 0.15 -0.04 3.20 2.84 1jc5A1 HIS 83 HD2 -0.41 -0.04 -0.00 -0.04 6.97 6.48 1jc5A1 HIS 83 HE1 -0.67 -0.09 -0.02 -0.04 7.75 6.92 1jc5A1 ASN 84 H -0.09 0.22 -0.05 -0.55 8.53 8.06 1jc5A1 ASN 84 HA -0.04 0.01 0.34 -0.75 4.76 4.32 1jc5A1 ASN 84 HB2 -0.01 0.24 -0.01 -0.04 2.88 3.05 1jc5A1 ASN 84 HB3 -0.01 -0.04 0.21 -0.04 2.79 2.91 1jc5A1 ASN 84 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 1jc5A1 ASN 84 HD22 -0.03 0.08 -0.18 -0.04 7.74 7.57 1jc5A1 GLY 85 H -0.02 0.38 -0.28 -0.55 8.43 7.96 1jc5A1 GLY 85 HA2 0.02 0.01 0.08 -0.51 4.01 3.61 1jc5A1 GLY 85 HA3 0.01 -0.08 0.30 -0.51 4.01 3.73 1jc5A1 ARG 86 H 0.02 0.41 -0.57 -0.55 8.46 7.77 1jc5A1 ARG 86 HA 0.04 0.03 0.86 -0.75 4.34 4.51 1jc5A1 ARG 86 HB2 0.06 -0.08 0.09 -0.04 1.90 1.93 1jc5A1 ARG 86 HB3 0.03 0.02 0.03 -0.04 1.80 1.84 1jc5A1 ARG 86 HG2 0.02 0.09 0.09 -0.04 1.67 1.83 1jc5A1 ARG 86 HG3 0.08 0.03 -0.06 -0.04 1.67 1.67 1jc5A1 ARG 86 HD2 0.08 0.02 -0.01 -0.04 3.22 3.27 1jc5A1 ARG 86 HD3 0.04 -0.09 0.00 -0.04 3.22 3.13 1jc5A1 ALA 87 H 0.06 0.01 0.19 -0.55 8.40 8.12 1jc5A1 ALA 87 HA 0.02 0.23 0.59 -0.75 4.34 4.41 1jc5A1 ALA 87 HB3 -0.08 -0.05 0.14 -0.04 1.41 1.38 1jc5A1 GLY 88 H 0.05 0.51 0.37 -0.55 8.43 8.82 1jc5A1 GLY 88 HA2 0.33 0.01 0.49 -0.51 4.01 4.32 1jc5A1 GLY 88 HA3 0.44 0.15 0.32 -0.51 4.01 4.41 1jc5A1 LEU 89 H 0.25 0.13 0.15 -0.55 8.37 8.36 1jc5A1 LEU 89 HA 0.17 0.03 0.59 -0.75 4.35 4.39 1jc5A1 LEU 89 HB2 0.15 0.02 0.14 -0.04 1.64 1.91 1jc5A1 LEU 89 HB3 0.10 0.02 0.01 -0.04 1.64 1.72 1jc5A1 LEU 89 HG 0.13 -0.02 0.08 -0.04 1.64 1.79 1jc5A1 LEU 89 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 1jc5A1 LEU 89 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.87 1jc5A1 HIS 90 H -0.00 0.83 0.56 -0.55 8.41 9.25 1jc5A1 HIS 90 HA -0.36 0.19 0.83 -0.75 4.63 4.53 1jc5A1 HIS 90 HB2 -0.77 -0.05 0.03 -0.04 3.26 2.43 1jc5A1 HIS 90 HB3 -0.29 -0.06 0.01 -0.04 3.20 2.82 1jc5A1 HIS 90 HD2 -3.28 0.06 -0.04 -0.04 6.97 3.66 1jc5A1 HIS 90 HE1 -0.23 -0.04 -0.12 -0.04 7.75 7.32 1jc5A1 HIS 91 H -0.12 0.26 0.34 -0.55 8.41 8.34 1jc5A1 HIS 91 HA -0.06 0.14 0.43 -0.75 4.63 4.39 1jc5A1 HIS 91 HB2 -0.05 0.39 0.23 -0.04 3.26 3.79 1jc5A1 HIS 91 HB3 -0.19 0.14 -0.03 -0.04 3.20 3.06 1jc5A1 HIS 91 HD2 -0.03 0.09 -0.39 -0.04 6.97 6.59 1jc5A1 HIS 91 HE1 0.20 -0.03 -0.14 -0.04 7.75 7.74 1jc5A1 MET 92 H 0.01 0.46 0.34 -0.55 8.47 8.73 1jc5A1 MET 92 HA -0.04 0.19 1.10 -0.75 4.52 5.01 1jc5A1 MET 92 HB2 -0.14 0.02 0.13 -0.04 2.15 2.11 1jc5A1 MET 92 HB3 0.18 0.02 -0.03 -0.04 2.03 2.16 1jc5A1 MET 92 HG2 0.11 0.01 0.00 -0.04 2.63 2.72 1jc5A1 MET 92 HG3 0.08 0.01 -0.06 -0.04 2.56 2.54 1jc5A1 MET 92 HE3 0.21 0.01 -0.06 -0.04 2.10 2.22 1jc5A1 ALA 93 H -0.15 0.63 0.39 -0.55 8.40 8.73 1jc5A1 ALA 93 HA -0.23 0.29 1.04 -0.75 4.34 4.68 1jc5A1 ALA 93 HB3 -0.53 -0.03 -0.03 -0.04 1.41 0.77 1jc5A1 TRP 94 H -0.05 0.79 0.36 -0.55 7.97 8.52 1jc5A1 TRP 94 HA -0.09 0.03 1.19 -0.75 4.62 5.00 1jc5A1 TRP 94 HB2 -0.30 0.03 0.11 -0.04 3.23 3.03 1jc5A1 TRP 94 HB3 -0.26 0.03 0.02 -0.04 3.23 2.98 1jc5A1 TRP 94 HD1 -0.14 0.11 -0.56 -0.04 7.22 6.59 1jc5A1 TRP 94 HE1 -0.11 -0.01 -0.12 -0.04 10.20 9.93 1jc5A1 TRP 94 HE3 -2.07 -0.01 -0.10 -0.04 7.59 5.37 1jc5A1 TRP 94 HZ2 -0.11 0.01 -0.07 -0.04 7.44 7.23 1jc5A1 TRP 94 HZ3 -0.38 0.02 -0.07 -0.04 7.13 6.65 1jc5A1 TRP 94 HH2 -0.13 0.03 -0.06 -0.04 7.19 6.99 1jc5A1 ARG 95 H 0.15 0.54 0.34 -0.55 8.46 8.94 1jc5A1 ARG 95 HA 0.11 0.33 0.82 -0.75 4.34 4.84 1jc5A1 ARG 95 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1jc5A1 ARG 95 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 1jc5A1 ARG 95 HG2 -0.18 0.04 -0.08 -0.04 1.67 1.41 1jc5A1 ARG 95 HG3 -0.27 -0.00 0.05 -0.04 1.67 1.40 1jc5A1 ARG 95 HD2 -0.30 -0.04 -0.09 -0.04 3.22 2.75 1jc5A1 ARG 95 HD3 -0.95 -0.02 -0.04 -0.04 3.22 2.17 1jc5A1 VAL 96 H 0.08 0.62 0.37 -0.55 8.24 8.75 1jc5A1 VAL 96 HA 0.04 0.17 0.98 -0.75 4.13 4.57 1jc5A1 VAL 96 HB -0.01 -0.11 -0.08 -0.04 2.12 1.88 1jc5A1 VAL 96 HG13 0.17 0.10 -0.12 -0.04 0.97 1.08 1jc5A1 VAL 96 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.68 1jc5A1 ASP 97 H -0.03 0.20 0.10 -0.55 8.40 8.12 1jc5A1 ASP 97 HA -0.03 0.17 0.62 -0.75 4.63 4.64 1jc5A1 ASP 97 HB2 -0.03 0.02 0.05 -0.04 2.71 2.71 1jc5A1 ASP 97 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1jc5A1 ASP 98 H -0.02 0.08 -0.19 -0.55 8.40 7.73 1jc5A1 ASP 98 HA 0.01 0.22 0.67 -0.75 4.63 4.77 1jc5A1 ASP 98 HB2 -0.01 0.17 -0.18 -0.04 2.71 2.66 1jc5A1 ASP 98 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 1jc5A1 ILE 99 H 0.02 0.29 -0.04 -0.55 8.25 7.98 1jc5A1 ILE 99 HA 0.02 0.07 0.25 -0.75 4.18 3.78 1jc5A1 ILE 99 HB 0.05 0.05 0.00 -0.04 1.89 1.95 1jc5A1 ILE 99 HG12 0.04 0.02 -0.18 -0.04 1.49 1.32 1jc5A1 ILE 99 HG13 0.05 -0.02 -0.07 -0.04 1.21 1.12 1jc5A1 ILE 99 HG23 0.04 0.02 -0.11 -0.04 0.93 0.83 1jc5A1 ILE 99 HD13 0.05 0.02 -0.29 -0.04 0.88 0.63 1jc5A1 ASP 100 H 0.02 0.09 -0.22 -0.55 8.40 7.73 1jc5A1 ASP 100 HA 0.02 0.16 0.45 -0.75 4.63 4.50 1jc5A1 ASP 100 HB2 0.01 -0.08 0.11 -0.04 2.71 2.71 1jc5A1 ASP 100 HB3 0.01 0.07 -0.01 -0.04 2.70 2.74 1jc5A1 ALA 101 H -0.00 0.07 -0.09 -0.55 8.40 7.83 1jc5A1 ALA 101 HA -0.01 0.07 0.34 -0.75 4.34 3.99 1jc5A1 ALA 101 HB3 -0.02 0.03 0.08 -0.04 1.41 1.47 1jc5A1 VAL 102 H -0.03 0.63 -0.16 -0.55 8.24 8.13 1jc5A1 VAL 102 HA -0.07 0.03 0.43 -0.75 4.13 3.77 1jc5A1 VAL 102 HB -0.05 0.01 0.01 -0.04 2.12 2.06 1jc5A1 VAL 102 HG13 -0.19 0.02 -0.06 -0.04 0.97 0.70 1jc5A1 VAL 102 HG23 -0.13 0.01 0.05 -0.04 0.95 0.84 1jc5A1 SER 103 H -0.00 0.48 -0.31 -0.55 8.46 8.08 1jc5A1 SER 103 HA 0.02 0.01 0.51 -0.75 4.49 4.27 1jc5A1 SER 103 HB2 0.02 0.08 0.20 -0.04 3.95 4.21 1jc5A1 SER 103 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 1jc5A1 ALA 104 H -0.00 0.48 -0.20 -0.55 8.40 8.13 1jc5A1 ALA 104 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1jc5A1 ALA 104 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 1jc5A1 THR 105 H -0.02 0.44 -0.01 -0.55 8.28 8.14 1jc5A1 THR 105 HA -0.01 0.04 0.35 -0.75 4.39 4.01 1jc5A1 THR 105 HB -0.04 0.06 0.11 -0.04 4.32 4.41 1jc5A1 THR 105 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1jc5A1 LEU 106 H -0.00 0.60 -0.17 -0.55 8.37 8.25 1jc5A1 LEU 106 HA 0.03 0.03 0.36 -0.75 4.35 4.02 1jc5A1 LEU 106 HB2 0.03 0.06 0.17 -0.04 1.64 1.85 1jc5A1 LEU 106 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 1jc5A1 LEU 106 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1jc5A1 LEU 106 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.91 1jc5A1 LEU 106 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 1jc5A1 ARG 107 H 0.01 0.58 -0.23 -0.55 8.46 8.26 1jc5A1 ARG 107 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1jc5A1 ARG 107 HB2 0.00 0.12 0.28 -0.04 1.90 2.26 1jc5A1 ARG 107 HB3 0.00 -0.08 0.04 -0.04 1.80 1.72 1jc5A1 ARG 107 HG2 0.01 0.00 0.13 -0.04 1.67 1.76 1jc5A1 ARG 107 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1jc5A1 ARG 107 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 1jc5A1 ARG 107 HD3 -0.01 0.16 0.12 -0.04 3.22 3.46 1jc5A1 GLU 108 H 0.00 0.64 -0.11 -0.55 8.60 8.58 1jc5A1 GLU 108 HA 0.00 -0.03 0.40 -0.75 4.29 3.91 1jc5A1 GLU 108 HB2 0.00 -0.06 0.11 -0.04 2.09 2.10 1jc5A1 GLU 108 HB3 0.00 0.15 0.17 -0.04 1.99 2.27 1jc5A1 GLU 108 HG2 0.00 0.03 -0.28 -0.04 2.34 2.06 1jc5A1 GLU 108 HG3 0.00 -0.07 0.05 -0.04 2.34 2.29 1jc5A1 ARG 109 H 0.01 0.36 -0.56 -0.55 8.46 7.72 1jc5A1 ARG 109 HA 0.01 0.08 0.71 -0.75 4.34 4.39 1jc5A1 ARG 109 HB2 0.03 0.07 0.13 -0.04 1.90 2.08 1jc5A1 ARG 109 HB3 0.03 -0.08 0.18 -0.04 1.80 1.89 1jc5A1 ARG 109 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1jc5A1 ARG 109 HG3 0.01 0.14 -0.04 -0.04 1.67 1.74 1jc5A1 ARG 109 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 1jc5A1 ARG 109 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 1jc5A1 GLY 110 H 0.00 0.51 -0.43 -0.55 8.43 7.97 1jc5A1 GLY 110 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 1jc5A1 GLY 110 HA3 0.00 -0.02 0.43 -0.51 4.01 3.92 1jc5A1 VAL 111 H 0.01 0.50 -0.04 -0.55 8.24 8.16 1jc5A1 VAL 111 HA -0.00 0.07 0.63 -0.75 4.13 4.08 1jc5A1 VAL 111 HB 0.02 -0.11 -0.30 -0.04 2.12 1.69 1jc5A1 VAL 111 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 1jc5A1 VAL 111 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1jc5A1 GLN 112 H -0.06 0.14 0.19 -0.55 8.47 8.20 1jc5A1 GLN 112 HA -0.10 0.17 0.90 -0.75 4.36 4.58 1jc5A1 GLN 112 HB2 -0.13 0.07 0.06 -0.04 2.15 2.12 1jc5A1 GLN 112 HB3 -0.27 -0.14 0.19 -0.04 2.02 1.76 1jc5A1 GLN 112 HG2 -0.62 0.05 -0.07 -0.04 2.40 1.71 1jc5A1 GLN 112 HG3 -0.19 0.03 0.05 -0.04 2.39 2.25 1jc5A1 GLN 112 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.85 1jc5A1 GLN 112 HE22 -0.08 0.04 -0.02 -0.04 7.69 7.60 1jc5A1 LEU 113 H -0.08 0.18 0.11 -0.55 8.37 8.04 1jc5A1 LEU 113 HA -0.04 0.24 0.81 -0.75 4.35 4.61 1jc5A1 LEU 113 HB2 0.00 0.10 0.00 -0.04 1.64 1.70 1jc5A1 LEU 113 HB3 0.00 -0.17 0.17 -0.04 1.64 1.60 1jc5A1 LEU 113 HG -0.01 0.05 -0.09 -0.04 1.64 1.54 1jc5A1 LEU 113 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1jc5A1 LEU 113 HD23 0.00 0.03 -0.16 -0.04 0.89 0.72 1jc5A1 LEU 114 H -0.06 0.06 0.06 -0.55 8.37 7.88 1jc5A1 LEU 114 HA 0.07 0.20 0.67 -0.75 4.35 4.54 1jc5A1 LEU 114 HB2 -0.12 -0.02 -0.14 -0.04 1.64 1.32 1jc5A1 LEU 114 HB3 -0.66 -0.10 0.03 -0.04 1.64 0.87 1jc5A1 LEU 114 HG -0.15 0.03 -0.05 -0.04 1.64 1.43 1jc5A1 LEU 114 HD13 -0.55 -0.00 -0.07 -0.04 0.93 0.26 1jc5A1 LEU 114 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.61 1jc5A1 TYR 115 H -0.06 -0.01 0.09 -0.55 8.29 7.77 1jc5A1 TYR 115 HA 0.05 0.19 0.89 -0.75 4.56 4.94 1jc5A1 TYR 115 HB2 0.07 0.05 -0.02 -0.04 3.06 3.11 1jc5A1 TYR 115 HB3 0.05 0.05 0.11 -0.04 2.98 3.15 1jc5A1 TYR 115 HD2 0.08 0.10 -0.02 -0.04 7.15 7.28 1jc5A1 TYR 115 HE2 0.16 0.02 -0.10 -0.04 6.85 6.88 1jc5A1 ASP 116 H 0.15 0.14 0.14 -0.55 8.40 8.28 1jc5A1 ASP 116 HA 0.07 0.10 0.38 -0.75 4.63 4.42 1jc5A1 ASP 116 HB2 0.06 -0.02 0.06 -0.04 2.71 2.76 1jc5A1 ASP 116 HB3 0.04 0.02 0.04 -0.04 2.70 2.76 1jc5A1 GLU 117 H 0.11 0.05 -0.12 -0.55 8.60 8.10 1jc5A1 GLU 117 HA 0.06 0.22 0.81 -0.75 4.29 4.62 1jc5A1 GLU 117 HB2 0.02 -0.05 -0.01 -0.04 2.09 2.01 1jc5A1 GLU 117 HB3 0.03 0.08 0.02 -0.04 1.99 2.09 1jc5A1 GLU 117 HG2 0.04 -0.11 -0.49 -0.04 2.34 1.74 1jc5A1 GLU 117 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1jc5A1 PRO 118 HA 0.15 0.20 0.47 -0.51 4.44 4.74 1jc5A1 PRO 118 HB2 0.04 -0.03 -0.05 -0.04 2.28 2.21 1jc5A1 PRO 118 HB3 0.07 0.02 -0.12 -0.04 2.02 1.95 1jc5A1 PRO 118 HG2 0.04 -0.06 -0.06 -0.04 2.03 1.91 1jc5A1 PRO 118 HG3 0.06 0.07 -0.09 -0.04 2.03 2.02 1jc5A1 PRO 118 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 1jc5A1 PRO 118 HD3 0.05 0.19 0.14 -0.04 3.65 3.99 1jc5A1 LYS 119 H 0.11 0.74 0.41 -0.55 8.42 9.13 1jc5A1 LYS 119 HA -0.05 0.15 0.93 -0.75 4.32 4.60 1jc5A1 LYS 119 HB2 -0.06 -0.04 -0.02 -0.04 1.87 1.71 1jc5A1 LYS 119 HB3 -0.17 -0.00 0.10 -0.04 1.79 1.67 1jc5A1 LYS 119 HG2 -0.30 0.04 0.00 -0.04 1.46 1.16 1jc5A1 LYS 119 HG3 -1.36 -0.07 -0.01 -0.04 1.46 -0.02 1jc5A1 LYS 119 HD2 -0.15 0.11 -0.15 -0.04 1.69 1.46 1jc5A1 LYS 119 HD3 -0.24 0.05 -0.08 -0.04 1.68 1.37 1jc5A1 LYS 119 HE2 -0.25 -0.00 0.02 -0.04 2.99 2.72 1jc5A1 LYS 119 HE3 -0.17 -0.02 -0.00 -0.04 2.99 2.76 1jc5A1 LEU 120 H -0.02 0.09 0.16 -0.55 8.37 8.05 1jc5A1 LEU 120 HA 0.02 0.34 0.65 -0.75 4.35 4.61 1jc5A1 LEU 120 HB2 -0.00 -0.09 0.12 -0.04 1.64 1.63 1jc5A1 LEU 120 HB3 0.00 0.13 0.02 -0.04 1.64 1.75 1jc5A1 LEU 120 HG -0.00 -0.07 0.02 -0.04 1.64 1.55 1jc5A1 LEU 120 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1jc5A1 LEU 120 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1jc5A1 GLY 121 H 0.02 0.61 0.07 -0.55 8.43 8.58 1jc5A1 GLY 121 HA2 0.05 0.11 0.71 -0.51 4.01 4.36 1jc5A1 GLY 121 HA3 0.06 -0.09 0.26 -0.51 4.01 3.73 1jc5A1 THR 122 H 0.03 0.05 0.03 -0.55 8.28 7.84 1jc5A1 THR 122 HA 0.00 0.02 0.38 -0.75 4.39 4.04 1jc5A1 THR 122 HB -0.05 -0.01 0.01 -0.04 4.32 4.22 1jc5A1 THR 122 HG23 -0.12 -0.00 -0.19 -0.04 1.22 0.86 1jc5A1 GLY 123 H -0.05 0.06 0.17 -0.55 8.43 8.06 1jc5A1 GLY 123 HA2 -0.09 0.04 0.35 -0.51 4.01 3.80 1jc5A1 GLY 123 HA3 -0.15 0.04 0.48 -0.51 4.01 3.86 1jc5A1 GLY 124 H -0.07 0.11 0.14 -0.55 8.43 8.06 1jc5A1 GLY 124 HA2 -0.01 0.19 0.58 -0.51 4.01 4.26 1jc5A1 GLY 124 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.80 1jc5A1 ASN 125 H -0.05 0.32 -0.65 -0.55 8.53 7.60 1jc5A1 ASN 125 HA 0.04 0.19 0.35 -0.75 4.76 4.59 1jc5A1 ASN 125 HB2 0.01 0.02 -0.11 -0.04 2.88 2.76 1jc5A1 ASN 125 HB3 0.07 -0.06 -0.24 -0.04 2.79 2.52 1jc5A1 ASN 125 HD21 -0.16 -0.06 -0.14 -0.04 7.03 6.63 1jc5A1 ASN 125 HD22 -0.01 -0.10 -0.10 -0.04 7.74 7.48 1jc5A1 ARG 126 H 0.06 0.51 0.25 -0.55 8.46 8.73 1jc5A1 ARG 126 HA 0.04 0.19 0.65 -0.75 4.34 4.47 1jc5A1 ARG 126 HB2 0.05 -0.11 0.17 -0.04 1.90 1.98 1jc5A1 ARG 126 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.76 1jc5A1 ARG 126 HG2 0.03 0.05 -0.11 -0.04 1.67 1.60 1jc5A1 ARG 126 HG3 0.03 0.09 -0.04 -0.04 1.67 1.71 1jc5A1 ARG 126 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1jc5A1 ARG 126 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1jc5A1 ILE 127 H 0.07 1.10 0.32 -0.55 8.25 9.19 1jc5A1 ILE 127 HA 0.03 0.26 1.20 -0.75 4.18 4.92 1jc5A1 ILE 127 HB -0.10 0.06 0.17 -0.04 1.89 1.98 1jc5A1 ILE 127 HG12 0.12 0.23 -0.20 -0.04 1.49 1.61 1jc5A1 ILE 127 HG13 0.26 -0.08 -0.50 -0.04 1.21 0.85 1jc5A1 ILE 127 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.67 1jc5A1 ILE 127 HD13 0.23 -0.03 -0.15 -0.04 0.88 0.89 1jc5A1 ASN 128 H -0.14 0.66 0.44 -0.55 8.53 8.94 1jc5A1 ASN 128 HA 0.32 0.03 0.52 -0.75 4.76 4.88 1jc5A1 ASN 128 HB2 0.11 0.03 -0.32 -0.04 2.88 2.66 1jc5A1 ASN 128 HB3 0.03 0.06 -0.04 -0.04 2.79 2.79 1jc5A1 ASN 128 HD21 0.14 0.33 -0.20 -0.04 7.03 7.26 1jc5A1 ASN 128 HD22 0.11 -0.03 -0.22 -0.04 7.74 7.57 1jc5A1 PHE 129 H -0.01 -0.02 0.20 -0.55 8.34 7.96 1jc5A1 PHE 129 HA -0.13 0.24 1.18 -0.75 4.62 5.16 1jc5A1 PHE 129 HB2 -0.29 -0.06 0.05 -0.04 3.15 2.80 1jc5A1 PHE 129 HB3 -0.19 -0.02 0.19 -0.04 3.06 3.00 1jc5A1 PHE 129 HD2 -0.28 -0.03 -0.21 -0.04 7.28 6.72 1jc5A1 PHE 129 HE2 -0.30 0.01 -0.15 -0.04 7.38 6.90 1jc5A1 PHE 129 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.10 1jc5A1 MET 130 H 0.11 0.27 0.24 -0.55 8.47 8.55 1jc5A1 MET 130 HA 0.00 0.23 0.83 -0.75 4.52 4.83 1jc5A1 MET 130 HB2 -0.09 -0.02 0.11 -0.04 2.15 2.10 1jc5A1 MET 130 HB3 -0.04 0.07 -0.05 -0.04 2.03 1.98 1jc5A1 MET 130 HG2 -0.04 0.07 0.02 -0.04 2.63 2.64 1jc5A1 MET 130 HG3 -0.07 -0.01 -0.26 -0.04 2.56 2.19 1jc5A1 MET 130 HE3 -0.10 -0.02 -0.15 -0.04 2.10 1.79 1jc5A1 HIS 131 H 0.08 0.36 0.16 -0.55 8.41 8.46 1jc5A1 HIS 131 HA -0.05 0.15 0.50 -0.75 4.63 4.47 1jc5A1 HIS 131 HB2 -0.02 0.02 0.20 -0.04 3.26 3.42 1jc5A1 HIS 131 HB3 -0.02 -0.15 0.07 -0.04 3.20 3.05 1jc5A1 HIS 131 HD2 -0.06 -0.10 -0.33 -0.04 6.97 6.44 1jc5A1 HIS 131 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 1jc5A1 PRO 132 HA -0.01 0.19 0.08 -0.51 4.44 4.19 1jc5A1 PRO 132 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1jc5A1 PRO 132 HB3 0.00 0.13 -0.05 -0.04 2.02 2.06 1jc5A1 PRO 132 HG2 -0.06 0.06 0.05 -0.04 2.03 2.04 1jc5A1 PRO 132 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 1jc5A1 PRO 132 HD2 -0.13 0.08 0.19 -0.04 3.68 3.77 1jc5A1 PRO 132 HD3 -0.11 0.17 0.25 -0.04 3.65 3.93 1jc5A1 LYS 133 H 0.05 0.04 -0.50 -0.55 8.42 7.45 1jc5A1 LYS 133 HA 0.02 0.12 0.58 -0.75 4.32 4.29 1jc5A1 LYS 133 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1jc5A1 LYS 133 HB3 0.06 0.03 -0.00 -0.04 1.79 1.84 1jc5A1 LYS 133 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 1jc5A1 LYS 133 HG3 0.03 0.02 -0.01 -0.04 1.46 1.47 1jc5A1 LYS 133 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1jc5A1 LYS 133 HD3 0.03 0.02 -0.13 -0.04 1.68 1.55 1jc5A1 LYS 133 HE2 0.02 -0.08 0.25 -0.04 2.99 3.14 1jc5A1 LYS 133 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1jc5A1 SER 134 H 0.08 0.03 -0.08 -0.55 8.46 7.93 1jc5A1 SER 134 HA 0.02 0.08 0.46 -0.75 4.49 4.29 1jc5A1 SER 134 HB2 0.03 -0.00 0.21 -0.04 3.95 4.14 1jc5A1 SER 134 HB3 -0.01 0.02 0.22 -0.04 3.93 4.12 1jc5A1 GLY 135 H 0.01 0.01 -1.15 -0.55 8.43 6.76 1jc5A1 GLY 135 HA2 -0.03 0.13 0.77 -0.51 4.01 4.37 1jc5A1 GLY 135 HA3 -0.04 0.35 0.31 -0.51 4.01 4.12 1jc5A1 LYS 136 H 0.01 0.47 -0.22 -0.55 8.42 8.13 1jc5A1 LYS 136 HA 0.02 0.04 0.38 -0.75 4.32 4.01 1jc5A1 LYS 136 HB2 0.03 -0.02 -0.28 -0.04 1.87 1.55 1jc5A1 LYS 136 HB3 0.03 -0.00 0.24 -0.04 1.79 2.02 1jc5A1 LYS 136 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1jc5A1 LYS 136 HG3 0.02 -0.02 0.08 -0.04 1.46 1.49 1jc5A1 LYS 136 HD2 0.02 0.11 0.12 -0.04 1.69 1.90 1jc5A1 LYS 136 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1jc5A1 LYS 136 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1jc5A1 LYS 136 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 1jc5A1 GLY 137 H 0.02 0.47 -0.09 -0.55 8.43 8.28 1jc5A1 GLY 137 HA2 0.02 -0.08 0.32 -0.51 4.01 3.77 1jc5A1 GLY 137 HA3 0.03 0.13 0.80 -0.51 4.01 4.46 1jc5A1 VAL 138 H 0.01 0.79 -0.32 -0.55 8.24 8.17 1jc5A1 VAL 138 HA 0.03 0.16 0.95 -0.75 4.13 4.51 1jc5A1 VAL 138 HB -0.01 0.04 0.02 -0.04 2.12 2.14 1jc5A1 VAL 138 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1jc5A1 VAL 138 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1jc5A1 LEU 139 H -0.01 0.24 0.20 -0.55 8.37 8.24 1jc5A1 LEU 139 HA -0.04 0.09 0.54 -0.75 4.35 4.19 1jc5A1 LEU 139 HB2 -0.08 0.01 0.10 -0.04 1.64 1.63 1jc5A1 LEU 139 HB3 -0.10 0.11 0.26 -0.04 1.64 1.87 1jc5A1 LEU 139 HG -0.04 -0.07 -0.23 -0.04 1.64 1.26 1jc5A1 LEU 139 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1jc5A1 LEU 139 HD23 -0.33 -0.00 -0.05 -0.04 0.89 0.47 1jc5A1 ILE 140 H -0.10 0.20 0.12 -0.55 8.25 7.92 1jc5A1 ILE 140 HA -0.25 0.27 1.21 -0.75 4.18 4.66 1jc5A1 ILE 140 HB -0.42 -0.03 0.04 -0.04 1.89 1.45 1jc5A1 ILE 140 HG12 -0.43 -0.02 -0.17 -0.04 1.49 0.83 1jc5A1 ILE 140 HG13 -0.24 0.08 -0.40 -0.04 1.21 0.60 1jc5A1 ILE 140 HG23 -1.36 0.00 -0.20 -0.04 0.93 -0.67 1jc5A1 ILE 140 HD13 -0.62 0.01 -0.07 -0.04 0.88 0.15 1jc5A1 GLU 141 H -0.22 0.74 0.42 -0.55 8.60 9.00 1jc5A1 GLU 141 HA -0.58 0.12 1.04 -0.75 4.29 4.12 1jc5A1 GLU 141 HB2 -1.10 -0.05 -0.01 -0.04 2.09 0.89 1jc5A1 GLU 141 HB3 -0.15 -0.02 0.06 -0.04 1.99 1.85 1jc5A1 GLU 141 HG2 -0.26 -0.07 -0.51 -0.04 2.34 1.46 1jc5A1 GLU 141 HG3 -0.76 0.13 0.07 -0.04 2.34 1.73 1jc5A1 LEU 142 H -0.31 0.87 0.47 -0.55 8.37 8.86 1jc5A1 LEU 142 HA 0.04 0.18 0.86 -0.75 4.35 4.68 1jc5A1 LEU 142 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.57 1jc5A1 LEU 142 HB3 0.09 -0.03 0.00 -0.04 1.64 1.67 1jc5A1 LEU 142 HG 0.12 0.03 -0.13 -0.04 1.64 1.63 1jc5A1 LEU 142 HD13 -0.08 -0.04 -0.28 -0.04 0.93 0.49 1jc5A1 LEU 142 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1jc5A1 THR 143 H 0.11 0.52 0.29 -0.55 8.28 8.65 1jc5A1 THR 143 HA 0.06 0.24 0.89 -0.75 4.39 4.82 1jc5A1 THR 143 HB 0.05 0.03 -0.32 -0.04 4.32 4.04 1jc5A1 THR 143 HG23 0.14 -0.00 -0.24 -0.04 1.22 1.08 1jc5A1 GLN 144 H 0.10 0.63 0.25 -0.55 8.47 8.90 1jc5A1 GLN 144 HA 0.10 0.25 1.10 -0.75 4.36 5.06 1jc5A1 GLN 144 HB2 0.06 -0.18 -0.05 -0.04 2.15 1.94 1jc5A1 GLN 144 HB3 0.07 0.00 0.17 -0.04 2.02 2.22 1jc5A1 GLN 144 HG2 0.09 0.38 -0.25 -0.04 2.40 2.58 1jc5A1 GLN 144 HG3 0.04 0.05 -0.24 -0.04 2.39 2.20 1jc5A1 GLN 144 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.87 1jc5A1 GLN 144 HE22 0.06 0.40 -0.12 -0.04 7.69 7.98 1jc5A1 TYR 145 H 0.22 0.19 0.15 -0.55 8.29 8.30 1jc5A1 TYR 145 HA 0.01 0.02 0.39 -0.75 4.56 4.23 1jc5A1 TYR 145 HB2 0.00 0.01 0.10 -0.04 3.06 3.13 1jc5A1 TYR 145 HB3 -0.00 0.07 0.02 -0.04 2.98 3.03 1jc5A1 TYR 145 HD2 0.01 -0.06 -0.12 -0.04 7.15 6.94 1jc5A1 TYR 145 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 1jc5A1 PRO 146 HA 0.04 0.07 0.34 -0.51 4.44 4.38 1jc5A1 PRO 146 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1jc5A1 PRO 146 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1jc5A1 PRO 146 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1jc5A1 PRO 146 HG3 -0.06 -0.09 0.08 -0.04 2.03 1.92 1jc5A1 PRO 146 HD2 -0.07 0.09 0.16 -0.04 3.68 3.82 1jc5A1 PRO 146 HD3 -0.06 0.06 0.01 -0.04 3.65 3.61 1jc5A1 LYS 147 H 0.03 0.14 0.07 -0.55 8.42 8.11 1jc5A1 LYS 147 HA 0.02 0.02 0.21 -0.75 4.32 3.81 1jc5A1 LYS 147 HB2 0.01 -0.07 -0.25 -0.04 1.87 1.52 1jc5A1 LYS 147 HB3 0.03 0.37 0.17 -0.04 1.79 2.32 1jc5A1 LYS 147 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 1jc5A1 LYS 147 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1jc5A1 LYS 147 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1jc5A1 LYS 147 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 1jc5A1 LYS 147 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1jc5A1 LYS 147 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94