============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 -0.975 5.638 -1.517 -99.200 -91.000 TRP 4 1.040 -5.517 0.817 -6.873 -99.200 -91.000 TRP6 4 1.020 -6.405 -0.066 -8.922 -99.200 -91.000 TYR 13 0.840 -14.333 11.140 -5.747 -99.200 -91.000 HIS 17 0.900 -14.357 6.130 -5.359 -99.200 -91.000 TYR 47 0.840 -10.308 4.427 -11.102 -99.200 -91.000 TYR 66 0.840 5.626 11.304 -7.952 -99.200 -91.000 HIS 68 0.900 8.991 3.611 -10.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtrA4 ALA 1 HA 0.01 -0.04 0.14 -0.75 4.34 3.70 2jtrA4 ALA 1 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2jtrA4 GLU 2 H -0.07 0.26 0.17 -0.55 8.60 8.41 2jtrA4 GLU 2 HA 0.04 0.26 0.55 -0.75 4.29 4.39 2jtrA4 GLU 2 HB2 0.05 0.08 -0.17 -0.04 2.09 2.00 2jtrA4 GLU 2 HB3 0.08 -0.06 -0.05 -0.04 1.99 1.92 2jtrA4 GLU 2 HG2 0.10 -0.01 -0.21 -0.04 2.34 2.17 2jtrA4 GLU 2 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.20 2jtrA4 HIS 3 H 0.08 0.36 0.22 -0.55 8.41 8.51 2jtrA4 HIS 3 HA 0.19 0.12 0.65 -0.75 4.63 4.84 2jtrA4 HIS 3 HB2 0.02 0.04 0.03 -0.04 3.26 3.31 2jtrA4 HIS 3 HB3 0.07 -0.06 -0.03 -0.04 3.20 3.14 2jtrA4 HIS 3 HD2 0.03 0.02 -0.26 -0.04 6.97 6.72 2jtrA4 HIS 3 HE1 0.04 -0.06 0.03 -0.04 7.75 7.72 2jtrA4 TRP 4 H 0.42 0.25 0.18 -0.55 7.97 8.27 2jtrA4 TRP 4 HA 0.12 0.28 1.01 -0.75 4.62 5.28 2jtrA4 TRP 4 HB2 0.11 0.14 0.24 -0.04 3.23 3.68 2jtrA4 TRP 4 HB3 0.21 -0.06 -0.03 -0.04 3.23 3.30 2jtrA4 TRP 4 HD1 0.03 -0.05 -0.27 -0.04 7.22 6.89 2jtrA4 TRP 4 HE1 0.01 0.01 -0.12 -0.04 10.20 10.06 2jtrA4 TRP 4 HE3 0.14 -0.06 -0.17 -0.04 7.59 7.47 2jtrA4 TRP 4 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 2jtrA4 TRP 4 HZ3 -0.13 -0.08 -0.14 -0.04 7.13 6.73 2jtrA4 TRP 4 HH2 -0.03 -0.01 -0.06 -0.04 7.19 7.05 2jtrA4 ILE 5 H 0.11 0.68 0.30 -0.55 8.25 8.79 2jtrA4 ILE 5 HA 0.07 0.20 0.90 -0.75 4.18 4.60 2jtrA4 ILE 5 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 2jtrA4 ILE 5 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 2jtrA4 ILE 5 HG13 0.06 -0.06 -0.48 -0.04 1.21 0.68 2jtrA4 ILE 5 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 2jtrA4 ILE 5 HD13 -0.10 0.02 -0.16 -0.04 0.88 0.60 2jtrA4 ASP 6 H -0.01 0.81 0.38 -0.55 8.40 9.03 2jtrA4 ASP 6 HA -0.66 0.14 0.87 -0.75 4.63 4.22 2jtrA4 ASP 6 HB2 -0.09 0.05 0.14 -0.04 2.71 2.77 2jtrA4 ASP 6 HB3 -0.07 0.09 0.22 -0.04 2.70 2.90 2jtrA4 VAL 7 H -0.23 0.27 0.24 -0.55 8.24 7.97 2jtrA4 VAL 7 HA -0.11 0.42 0.62 -0.75 4.13 4.30 2jtrA4 VAL 7 HB -0.08 -0.22 -0.32 -0.04 2.12 1.46 2jtrA4 VAL 7 HG13 -0.07 0.04 -0.03 -0.04 0.97 0.87 2jtrA4 VAL 7 HG23 -0.11 0.05 -0.14 -0.04 0.95 0.72 2jtrA4 ARG 8 H -0.10 0.10 -0.03 -0.55 8.46 7.88 2jtrA4 ARG 8 HA -0.02 -0.05 0.54 -0.75 4.34 4.06 2jtrA4 ARG 8 HB2 0.04 0.10 -0.01 -0.04 1.90 1.99 2jtrA4 ARG 8 HB3 0.04 0.04 0.04 -0.04 1.80 1.88 2jtrA4 ARG 8 HG2 0.02 -0.05 0.19 -0.04 1.67 1.78 2jtrA4 ARG 8 HG3 -0.02 -0.09 0.23 -0.04 1.67 1.76 2jtrA4 ARG 8 HD2 0.07 0.10 -0.08 -0.04 3.22 3.27 2jtrA4 ARG 8 HD3 0.08 -0.15 0.08 -0.04 3.22 3.18 2jtrA4 VAL 9 H 0.01 0.07 0.23 -0.55 8.24 7.99 2jtrA4 VAL 9 HA -0.01 0.14 0.57 -0.75 4.13 4.08 2jtrA4 VAL 9 HB 0.01 0.09 0.14 -0.04 2.12 2.32 2jtrA4 VAL 9 HG13 -0.00 0.02 0.13 -0.04 0.97 1.08 2jtrA4 VAL 9 HG23 0.02 -0.03 0.08 -0.04 0.95 0.98 2jtrA4 PRO 10 HA 0.10 0.13 0.11 -0.51 4.44 4.28 2jtrA4 PRO 10 HB2 0.06 0.10 0.01 -0.04 2.28 2.41 2jtrA4 PRO 10 HB3 0.01 0.09 0.09 -0.04 2.02 2.18 2jtrA4 PRO 10 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2jtrA4 PRO 10 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2jtrA4 PRO 10 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2jtrA4 PRO 10 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 2jtrA4 GLU 11 H 0.04 0.09 -0.24 -0.55 8.60 7.95 2jtrA4 GLU 11 HA 0.02 0.16 0.53 -0.75 4.29 4.25 2jtrA4 GLU 11 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 2jtrA4 GLU 11 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2jtrA4 GLU 11 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2jtrA4 GLU 11 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2jtrA4 GLN 12 H 0.05 0.28 -0.26 -0.55 8.47 7.99 2jtrA4 GLN 12 HA 0.03 0.17 0.59 -0.75 4.36 4.39 2jtrA4 GLN 12 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 2jtrA4 GLN 12 HB3 0.05 -0.02 0.08 -0.04 2.02 2.08 2jtrA4 GLN 12 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 2jtrA4 GLN 12 HG3 0.02 -0.05 0.07 -0.04 2.39 2.39 2jtrA4 GLN 12 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.80 2jtrA4 GLN 12 HE22 0.01 0.06 -0.01 -0.04 7.69 7.70 2jtrA4 TYR 13 H 0.15 0.38 -0.17 -0.55 8.29 8.10 2jtrA4 TYR 13 HA 0.00 0.00 0.31 -0.75 4.56 4.12 2jtrA4 TYR 13 HB2 -0.05 -0.06 -0.08 -0.04 3.06 2.82 2jtrA4 TYR 13 HB3 -0.05 0.07 0.00 -0.04 2.98 2.96 2jtrA4 TYR 13 HD2 -0.12 0.01 -0.07 -0.04 7.15 6.94 2jtrA4 TYR 13 HE2 -0.57 0.03 -0.15 -0.04 6.85 6.12 2jtrA4 GLN 14 H -0.09 0.29 -0.36 -0.55 8.47 7.76 2jtrA4 GLN 14 HA -0.66 0.01 0.15 -0.75 4.36 3.11 2jtrA4 GLN 14 HB2 -0.10 0.11 0.05 -0.04 2.15 2.16 2jtrA4 GLN 14 HB3 -0.15 -0.01 0.04 -0.04 2.02 1.86 2jtrA4 GLN 14 HG2 -0.27 -0.06 0.02 -0.04 2.40 2.05 2jtrA4 GLN 14 HG3 -0.14 0.07 0.05 -0.04 2.39 2.33 2jtrA4 GLN 14 HE21 0.06 0.41 -0.11 -0.04 6.97 7.29 2jtrA4 GLN 14 HE22 0.02 -0.07 -0.09 -0.04 7.69 7.51 2jtrA4 GLN 15 H -0.06 0.26 -0.62 -0.55 8.47 7.50 2jtrA4 GLN 15 HA -0.04 0.02 0.35 -0.75 4.36 3.94 2jtrA4 GLN 15 HB2 0.01 0.08 0.14 -0.04 2.15 2.35 2jtrA4 GLN 15 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 2jtrA4 GLN 15 HG2 -0.00 0.11 0.19 -0.04 2.40 2.66 2jtrA4 GLN 15 HG3 0.01 -0.11 0.08 -0.04 2.39 2.32 2jtrA4 GLN 15 HE21 -0.01 0.52 0.12 -0.04 6.97 7.56 2jtrA4 GLN 15 HE22 -0.01 -0.07 -0.01 -0.04 7.69 7.56 2jtrA4 GLU 16 H 0.01 0.38 -0.06 -0.55 8.60 8.39 2jtrA4 GLU 16 HA 0.04 0.11 0.19 -0.75 4.29 3.88 2jtrA4 GLU 16 HB2 0.04 -0.02 -0.07 -0.04 2.09 1.99 2jtrA4 GLU 16 HB3 0.02 0.15 0.10 -0.04 1.99 2.23 2jtrA4 GLU 16 HG2 0.04 -0.10 -0.23 -0.04 2.34 2.01 2jtrA4 GLU 16 HG3 0.07 -0.04 -0.25 -0.04 2.34 2.08 2jtrA4 HIS 17 H 0.21 0.67 0.28 -0.55 8.41 9.02 2jtrA4 HIS 17 HA 0.23 0.01 0.57 -0.75 4.63 4.69 2jtrA4 HIS 17 HB2 0.37 -0.14 0.08 -0.04 3.26 3.54 2jtrA4 HIS 17 HB3 0.21 0.17 -0.20 -0.04 3.20 3.34 2jtrA4 HIS 17 HD2 0.34 -0.08 -0.22 -0.04 6.97 6.97 2jtrA4 HIS 17 HE1 0.09 -0.04 -0.19 -0.04 7.75 7.57 2jtrA4 VAL 18 H 0.22 0.02 0.05 -0.55 8.24 7.99 2jtrA4 VAL 18 HA -0.21 0.25 0.44 -0.75 4.13 3.86 2jtrA4 VAL 18 HB -0.39 -0.09 -0.03 -0.04 2.12 1.57 2jtrA4 VAL 18 HG13 -0.48 0.09 -0.14 -0.04 0.97 0.39 2jtrA4 VAL 18 HG23 -0.52 -0.01 -0.09 -0.04 0.95 0.30 2jtrA4 GLN 19 H -0.25 0.63 0.24 -0.55 8.47 8.54 2jtrA4 GLN 19 HA -0.25 -0.02 0.34 -0.75 4.36 3.67 2jtrA4 GLN 19 HB2 -0.15 -0.00 -0.16 -0.04 2.15 1.80 2jtrA4 GLN 19 HB3 -0.19 0.02 -0.02 -0.04 2.02 1.79 2jtrA4 GLN 19 HG2 -0.11 0.02 -0.14 -0.04 2.40 2.13 2jtrA4 GLN 19 HG3 -0.09 -0.03 -0.02 -0.04 2.39 2.21 2jtrA4 GLN 19 HE21 -0.06 0.01 -0.09 -0.04 6.97 6.79 2jtrA4 GLN 19 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.55 2jtrA4 GLY 20 H -0.10 0.08 0.15 -0.55 8.43 8.01 2jtrA4 GLY 20 HA2 -0.04 0.00 0.33 -0.51 4.01 3.80 2jtrA4 GLY 20 HA3 -0.15 0.07 0.42 -0.51 4.01 3.83 2jtrA4 ALA 21 H 0.08 0.12 0.09 -0.55 8.40 8.15 2jtrA4 ALA 21 HA 0.24 0.15 0.75 -0.75 4.34 4.73 2jtrA4 ALA 21 HB3 0.32 0.02 -0.15 -0.04 1.41 1.56 2jtrA4 ILE 22 H 0.22 0.58 0.39 -0.55 8.25 8.89 2jtrA4 ILE 22 HA 0.09 0.15 0.72 -0.75 4.18 4.39 2jtrA4 ILE 22 HB 0.09 0.05 -0.01 -0.04 1.89 1.98 2jtrA4 ILE 22 HG12 -0.08 0.02 0.01 -0.04 1.49 1.41 2jtrA4 ILE 22 HG13 -0.00 0.01 0.12 -0.04 1.21 1.29 2jtrA4 ILE 22 HG23 0.04 0.05 -0.06 -0.04 0.93 0.92 2jtrA4 ILE 22 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2jtrA4 ASN 23 H -0.27 0.28 0.15 -0.55 8.53 8.14 2jtrA4 ASN 23 HA -0.25 0.23 0.88 -0.75 4.76 4.87 2jtrA4 ASN 23 HB2 -0.95 -0.03 -0.03 -0.04 2.88 1.83 2jtrA4 ASN 23 HB3 -1.77 -0.00 0.04 -0.04 2.79 1.02 2jtrA4 ASN 23 HD21 -0.21 0.28 -0.36 -0.04 7.03 6.69 2jtrA4 ASN 23 HD22 -0.13 0.31 -0.33 -0.04 7.74 7.55 2jtrA4 ILE 24 H -0.17 0.63 0.01 -0.55 8.25 8.17 2jtrA4 ILE 24 HA -0.13 0.15 0.56 -0.75 4.18 4.00 2jtrA4 ILE 24 HB -0.10 -0.03 0.04 -0.04 1.89 1.76 2jtrA4 ILE 24 HG12 -0.10 0.13 -0.14 -0.04 1.49 1.35 2jtrA4 ILE 24 HG13 -0.10 -0.11 -0.49 -0.04 1.21 0.47 2jtrA4 ILE 24 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2jtrA4 ILE 24 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.63 2jtrA4 PRO 25 HA -0.07 0.26 0.13 -0.51 4.44 4.25 2jtrA4 PRO 25 HB2 -0.04 -0.11 -0.08 -0.04 2.28 2.00 2jtrA4 PRO 25 HB3 -0.04 -0.05 0.00 -0.04 2.02 1.89 2jtrA4 PRO 25 HG2 -0.04 0.03 0.04 -0.04 2.03 2.02 2jtrA4 PRO 25 HG3 -0.06 0.13 -0.00 -0.04 2.03 2.05 2jtrA4 PRO 25 HD2 -0.08 0.11 0.08 -0.04 3.68 3.74 2jtrA4 PRO 25 HD3 -0.15 0.20 -0.15 -0.04 3.65 3.51 2jtrA4 LEU 26 H -0.05 0.46 0.21 -0.55 8.37 8.45 2jtrA4 LEU 26 HA -0.05 0.11 0.42 -0.75 4.35 4.08 2jtrA4 LEU 26 HB2 -0.03 0.06 0.22 -0.04 1.64 1.85 2jtrA4 LEU 26 HB3 -0.03 -0.08 0.17 -0.04 1.64 1.67 2jtrA4 LEU 26 HG -0.02 0.03 -0.14 -0.04 1.64 1.46 2jtrA4 LEU 26 HD13 -0.03 0.04 0.00 -0.04 0.93 0.90 2jtrA4 LEU 26 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2jtrA4 LYS 27 H -0.03 0.05 -0.23 -0.55 8.42 7.66 2jtrA4 LYS 27 HA -0.02 0.14 0.46 -0.75 4.32 4.15 2jtrA4 LYS 27 HB2 -0.02 -0.03 0.00 -0.04 1.87 1.78 2jtrA4 LYS 27 HB3 -0.02 0.07 0.12 -0.04 1.79 1.93 2jtrA4 LYS 27 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 2jtrA4 LYS 27 HG3 -0.02 -0.11 0.03 -0.04 1.46 1.32 2jtrA4 LYS 27 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2jtrA4 LYS 27 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 2jtrA4 LYS 27 HE2 -0.01 0.04 0.01 -0.04 2.99 3.00 2jtrA4 LYS 27 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 2jtrA4 GLU 28 H -0.04 0.39 -0.58 -0.55 8.60 7.82 2jtrA4 GLU 28 HA -0.03 0.17 0.73 -0.75 4.29 4.41 2jtrA4 GLU 28 HB2 -0.05 0.04 -0.07 -0.04 2.09 1.97 2jtrA4 GLU 28 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 2jtrA4 GLU 28 HG2 -0.03 -0.16 -0.37 -0.04 2.34 1.74 2jtrA4 GLU 28 HG3 -0.03 0.00 -0.07 -0.04 2.34 2.20 2jtrA4 VAL 29 H -0.05 0.42 0.04 -0.55 8.24 8.10 2jtrA4 VAL 29 HA -0.08 0.06 0.27 -0.75 4.13 3.63 2jtrA4 VAL 29 HB -0.08 0.24 -0.09 -0.04 2.12 2.15 2jtrA4 VAL 29 HG13 -0.06 0.03 0.04 -0.04 0.97 0.93 2jtrA4 VAL 29 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.74 2jtrA4 LYS 30 H -0.04 0.20 -0.15 -0.55 8.42 7.87 2jtrA4 LYS 30 HA -0.04 0.07 0.28 -0.75 4.32 3.88 2jtrA4 LYS 30 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 2jtrA4 LYS 30 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 2jtrA4 LYS 30 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.34 2jtrA4 LYS 30 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 2jtrA4 LYS 30 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2jtrA4 LYS 30 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 2jtrA4 LYS 30 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jtrA4 LYS 30 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2jtrA4 GLU 31 H -0.03 0.17 -0.52 -0.55 8.60 7.68 2jtrA4 GLU 31 HA -0.02 0.09 0.37 -0.75 4.29 3.99 2jtrA4 GLU 31 HB2 -0.03 0.17 0.03 -0.04 2.09 2.22 2jtrA4 GLU 31 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2jtrA4 GLU 31 HG2 -0.02 -0.07 -0.04 -0.04 2.34 2.16 2jtrA4 GLU 31 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2jtrA4 ARG 32 H -0.05 0.33 -0.32 -0.55 8.46 7.87 2jtrA4 ARG 32 HA -0.04 0.16 0.77 -0.75 4.34 4.48 2jtrA4 ARG 32 HB2 -0.06 0.05 0.02 -0.04 1.90 1.86 2jtrA4 ARG 32 HB3 -0.06 -0.04 -0.02 -0.04 1.80 1.65 2jtrA4 ARG 32 HG2 -0.03 0.02 -0.08 -0.04 1.67 1.53 2jtrA4 ARG 32 HG3 -0.04 -0.03 -0.44 -0.04 1.67 1.13 2jtrA4 ARG 32 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.08 2jtrA4 ARG 32 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2jtrA4 ILE 33 H -0.09 0.61 0.17 -0.55 8.25 8.39 2jtrA4 ILE 33 HA -0.18 0.01 0.30 -0.75 4.18 3.55 2jtrA4 ILE 33 HB -0.20 -0.01 0.05 -0.04 1.89 1.68 2jtrA4 ILE 33 HG12 -0.68 -0.02 -0.07 -0.04 1.49 0.67 2jtrA4 ILE 33 HG13 -1.02 0.10 -0.16 -0.04 1.21 0.08 2jtrA4 ILE 33 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.78 2jtrA4 ILE 33 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.36 2jtrA4 ALA 34 H -0.02 0.12 -0.37 -0.55 8.40 7.59 2jtrA4 ALA 34 HA 0.16 0.10 0.16 -0.75 4.34 4.00 2jtrA4 ALA 34 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 2jtrA4 THR 35 H -0.02 0.24 -0.43 -0.55 8.28 7.52 2jtrA4 THR 35 HA 0.00 0.17 0.70 -0.75 4.39 4.51 2jtrA4 THR 35 HB -0.01 -0.02 -0.02 -0.04 4.32 4.23 2jtrA4 THR 35 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2jtrA4 ALA 36 H -0.07 0.52 0.08 -0.55 8.40 8.39 2jtrA4 ALA 36 HA -0.11 0.02 0.45 -0.75 4.34 3.94 2jtrA4 ALA 36 HB3 -0.13 -0.04 -0.04 -0.04 1.41 1.17 2jtrA4 VAL 37 H -0.09 0.50 -0.37 -0.55 8.24 7.74 2jtrA4 VAL 37 HA -0.11 0.14 0.61 -0.75 4.13 4.02 2jtrA4 VAL 37 HB -0.15 0.00 0.01 -0.04 2.12 1.95 2jtrA4 VAL 37 HG13 0.14 0.02 -0.18 -0.04 0.97 0.91 2jtrA4 VAL 37 HG23 -0.20 -0.03 -0.30 -0.04 0.95 0.38 2jtrA4 PRO 38 HA 0.05 0.29 0.17 -0.51 4.44 4.44 2jtrA4 PRO 38 HB2 0.02 -0.05 0.06 -0.04 2.28 2.26 2jtrA4 PRO 38 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2jtrA4 PRO 38 HG2 0.03 -0.02 -0.03 -0.04 2.03 1.97 2jtrA4 PRO 38 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 2jtrA4 PRO 38 HD2 0.02 0.07 0.05 -0.04 3.68 3.79 2jtrA4 PRO 38 HD3 -0.03 0.29 -0.21 -0.04 3.65 3.66 2jtrA4 ASP 39 H 0.08 0.22 -0.52 -0.55 8.40 7.63 2jtrA4 ASP 39 HA -0.06 0.13 0.65 -0.75 4.63 4.60 2jtrA4 ASP 39 HB2 -0.02 0.10 -0.16 -0.04 2.71 2.59 2jtrA4 ASP 39 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.59 2jtrA4 LYS 40 H -0.23 0.18 0.07 -0.55 8.42 7.88 2jtrA4 LYS 40 HA -0.72 0.11 0.20 -0.75 4.32 3.15 2jtrA4 LYS 40 HB2 -0.34 0.13 -0.16 -0.04 1.87 1.47 2jtrA4 LYS 40 HB3 -0.58 0.01 -0.05 -0.04 1.79 1.13 2jtrA4 LYS 40 HG2 -0.15 0.04 0.01 -0.04 1.46 1.31 2jtrA4 LYS 40 HG3 -0.16 -0.11 0.05 -0.04 1.46 1.21 2jtrA4 LYS 40 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.53 2jtrA4 LYS 40 HD3 -0.10 -0.01 -0.30 -0.04 1.68 1.23 2jtrA4 LYS 40 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 2jtrA4 LYS 40 HE3 -0.01 0.08 0.08 -0.04 2.99 3.09 2jtrA4 ASN 41 H -0.17 -0.02 -0.41 -0.55 8.53 7.39 2jtrA4 ASN 41 HA -1.01 0.08 0.39 -0.75 4.76 3.47 2jtrA4 ASN 41 HB2 -0.18 -0.05 0.02 -0.04 2.88 2.62 2jtrA4 ASN 41 HB3 -0.16 -0.01 -0.06 -0.04 2.79 2.52 2jtrA4 ASN 41 HD21 -0.09 0.00 -0.16 -0.04 7.03 6.74 2jtrA4 ASN 41 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.56 2jtrA4 ASP 42 H -0.07 0.23 -0.33 -0.55 8.40 7.68 2jtrA4 ASP 42 HA -0.03 0.08 0.34 -0.75 4.63 4.26 2jtrA4 ASP 42 HB2 0.03 -0.11 0.02 -0.04 2.71 2.60 2jtrA4 ASP 42 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 2jtrA4 THR 43 H 0.04 0.27 0.12 -0.55 8.28 8.16 2jtrA4 THR 43 HA 0.08 0.23 0.44 -0.75 4.39 4.39 2jtrA4 THR 43 HB 0.02 -0.11 0.21 -0.04 4.32 4.40 2jtrA4 THR 43 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 2jtrA4 VAL 44 H 0.01 0.66 0.43 -0.55 8.24 8.79 2jtrA4 VAL 44 HA -0.03 0.14 0.92 -0.75 4.13 4.41 2jtrA4 VAL 44 HB -0.04 -0.13 0.02 -0.04 2.12 1.93 2jtrA4 VAL 44 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 2jtrA4 VAL 44 HG23 0.01 0.07 -0.32 -0.04 0.95 0.67 2jtrA4 LYS 45 H -0.27 0.66 0.44 -0.55 8.42 8.70 2jtrA4 LYS 45 HA -0.31 0.28 1.07 -0.75 4.32 4.61 2jtrA4 LYS 45 HB2 -1.67 0.05 0.13 -0.04 1.87 0.34 2jtrA4 LYS 45 HB3 -1.36 -0.08 0.06 -0.04 1.79 0.37 2jtrA4 LYS 45 HG2 -0.42 0.02 0.04 -0.04 1.46 1.06 2jtrA4 LYS 45 HG3 -0.41 0.03 -0.31 -0.04 1.46 0.73 2jtrA4 LYS 45 HD2 -0.59 0.01 -0.08 -0.04 1.69 0.98 2jtrA4 LYS 45 HD3 -0.79 -0.05 -0.04 -0.04 1.68 0.77 2jtrA4 LYS 45 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 2jtrA4 LYS 45 HE3 -0.13 0.05 -0.07 -0.04 2.99 2.79 2jtrA4 VAL 46 H -0.15 0.60 0.46 -0.55 8.24 8.60 2jtrA4 VAL 46 HA -0.01 0.33 1.01 -0.75 4.13 4.70 2jtrA4 VAL 46 HB -0.07 -0.12 0.07 -0.04 2.12 1.96 2jtrA4 VAL 46 HG13 -0.08 0.04 -0.20 -0.04 0.97 0.69 2jtrA4 VAL 46 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.74 2jtrA4 TYR 47 H -0.23 0.42 0.35 -0.55 8.29 8.28 2jtrA4 TYR 47 HA 0.04 0.20 0.74 -0.75 4.56 4.79 2jtrA4 TYR 47 HB2 0.11 -0.03 -0.14 -0.04 3.06 2.95 2jtrA4 TYR 47 HB3 0.13 0.05 -0.24 -0.04 2.98 2.87 2jtrA4 TYR 47 HD2 0.22 -0.05 -0.29 -0.04 7.15 6.99 2jtrA4 TYR 47 HE2 0.28 0.06 -0.11 -0.04 6.85 7.04 2jtrA4 CYS 48 H 0.15 0.35 0.34 -0.55 8.50 8.79 2jtrA4 CYS 48 HA -0.01 0.20 0.61 -0.75 4.58 4.63 2jtrA4 CYS 48 HB2 0.01 -0.08 -0.14 -0.04 2.97 2.72 2jtrA4 CYS 48 HB3 0.00 -0.02 0.19 -0.04 2.97 3.10 2jtrA4 ASN 49 H 0.05 0.17 0.22 -0.55 8.53 8.42 2jtrA4 ASN 49 HA 0.07 0.05 0.73 -0.75 4.76 4.87 2jtrA4 ASN 49 HB2 0.05 0.11 0.20 -0.04 2.88 3.19 2jtrA4 ASN 49 HB3 0.03 -0.04 0.21 -0.04 2.79 2.96 2jtrA4 ASN 49 HD21 0.05 -0.01 0.12 -0.04 7.03 7.15 2jtrA4 ASN 49 HD22 0.03 0.10 0.06 -0.04 7.74 7.88 2jtrA4 ALA 50 H 0.05 0.17 0.27 -0.55 8.40 8.35 2jtrA4 ALA 50 HA 0.04 0.10 0.36 -0.75 4.34 4.09 2jtrA4 ALA 50 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2jtrA4 GLY 51 H 0.07 0.23 -0.66 -0.55 8.43 7.52 2jtrA4 GLY 51 HA2 0.06 -0.16 0.32 -0.51 4.01 3.72 2jtrA4 GLY 51 HA3 0.05 0.20 0.35 -0.51 4.01 4.10 2jtrA4 ARG 52 H 0.02 0.40 -0.43 -0.55 8.46 7.90 2jtrA4 ARG 52 HA 0.01 0.15 0.32 -0.75 4.34 4.07 2jtrA4 ARG 52 HB2 0.01 0.01 0.13 -0.04 1.90 2.02 2jtrA4 ARG 52 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 2jtrA4 ARG 52 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 2jtrA4 ARG 52 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 2jtrA4 ARG 52 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 2jtrA4 ARG 52 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 2jtrA4 GLN 53 H -0.00 0.12 0.00 -0.55 8.47 8.05 2jtrA4 GLN 53 HA -0.02 0.13 0.31 -0.75 4.36 4.04 2jtrA4 GLN 53 HB2 -0.03 -0.12 -0.19 -0.04 2.15 1.76 2jtrA4 GLN 53 HB3 -0.03 0.12 0.09 -0.04 2.02 2.16 2jtrA4 GLN 53 HG2 -0.01 -0.03 0.13 -0.04 2.40 2.44 2jtrA4 GLN 53 HG3 -0.01 0.08 0.07 -0.04 2.39 2.49 2jtrA4 GLN 53 HE21 0.00 0.05 0.04 -0.04 6.97 7.02 2jtrA4 GLN 53 HE22 0.01 0.10 0.10 -0.04 7.69 7.86 2jtrA4 SER 54 H -0.02 -0.03 -0.62 -0.55 8.46 7.24 2jtrA4 SER 54 HA -0.05 0.13 0.38 -0.75 4.49 4.20 2jtrA4 SER 54 HB2 -0.02 0.16 -0.31 -0.04 3.95 3.74 2jtrA4 SER 54 HB3 -0.07 -0.02 -0.18 -0.04 3.93 3.63 2jtrA4 GLY 55 H -0.01 0.55 -0.00 -0.55 8.43 8.43 2jtrA4 GLY 55 HA2 -0.01 0.06 0.48 -0.51 4.01 4.02 2jtrA4 GLY 55 HA3 -0.00 0.11 0.36 -0.51 4.01 3.96 2jtrA4 GLN 56 H -0.01 0.65 -0.04 -0.55 8.47 8.52 2jtrA4 GLN 56 HA -0.01 0.05 0.42 -0.75 4.36 4.06 2jtrA4 GLN 56 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 2jtrA4 GLN 56 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 2jtrA4 GLN 56 HG2 -0.01 0.01 0.03 -0.04 2.40 2.40 2jtrA4 GLN 56 HG3 -0.00 0.03 0.04 -0.04 2.39 2.41 2jtrA4 GLN 56 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2jtrA4 GLN 56 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2jtrA4 ALA 57 H -0.03 0.40 -0.27 -0.55 8.40 7.95 2jtrA4 ALA 57 HA -0.03 0.00 0.53 -0.75 4.34 4.09 2jtrA4 ALA 57 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2jtrA4 LYS 58 H -0.03 0.55 -0.13 -0.55 8.42 8.26 2jtrA4 LYS 58 HA -0.02 0.01 0.33 -0.75 4.32 3.88 2jtrA4 LYS 58 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.83 2jtrA4 LYS 58 HB3 -0.02 0.09 0.15 -0.04 1.79 1.98 2jtrA4 LYS 58 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 2jtrA4 LYS 58 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 2jtrA4 LYS 58 HD2 -0.02 -0.15 -0.11 -0.04 1.69 1.36 2jtrA4 LYS 58 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2jtrA4 LYS 58 HE2 -0.02 0.39 0.04 -0.04 2.99 3.36 2jtrA4 LYS 58 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.89 2jtrA4 GLU 59 H -0.01 0.44 -0.32 -0.55 8.60 8.17 2jtrA4 GLU 59 HA -0.00 0.05 0.43 -0.75 4.29 4.01 2jtrA4 GLU 59 HB2 -0.01 0.14 0.18 -0.04 2.09 2.37 2jtrA4 GLU 59 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2jtrA4 GLU 59 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 2jtrA4 GLU 59 HG3 -0.01 0.14 0.04 -0.04 2.34 2.48 2jtrA4 ILE 60 H -0.01 0.37 0.01 -0.55 8.25 8.08 2jtrA4 ILE 60 HA 0.01 0.03 0.30 -0.75 4.18 3.76 2jtrA4 ILE 60 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 2jtrA4 ILE 60 HG12 -0.02 0.15 0.21 -0.04 1.49 1.79 2jtrA4 ILE 60 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.99 2jtrA4 ILE 60 HG23 -0.01 0.05 0.07 -0.04 0.93 1.00 2jtrA4 ILE 60 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.81 2jtrA4 LEU 61 H -0.00 0.70 -0.17 -0.55 8.37 8.35 2jtrA4 LEU 61 HA 0.06 -0.01 0.37 -0.75 4.35 4.02 2jtrA4 LEU 61 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 2jtrA4 LEU 61 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 2jtrA4 LEU 61 HG -0.06 0.08 -0.02 -0.04 1.64 1.60 2jtrA4 LEU 61 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 2jtrA4 LEU 61 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2jtrA4 SER 62 H 0.03 0.55 -0.18 -0.55 8.46 8.31 2jtrA4 SER 62 HA 0.06 0.02 0.10 -0.75 4.49 3.91 2jtrA4 SER 62 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 2jtrA4 SER 62 HB3 0.01 -0.07 -0.01 -0.04 3.93 3.82 2jtrA4 GLU 63 H 0.03 0.43 -0.22 -0.55 8.60 8.29 2jtrA4 GLU 63 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2jtrA4 GLU 63 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 2jtrA4 GLU 63 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2jtrA4 GLU 63 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 2jtrA4 GLU 63 HG3 0.01 0.13 0.03 -0.04 2.34 2.46 2jtrA4 MET 64 H 0.06 0.51 -0.10 -0.55 8.47 8.39 2jtrA4 MET 64 HA 0.04 0.01 0.48 -0.75 4.52 4.30 2jtrA4 MET 64 HB2 0.17 0.04 0.16 -0.04 2.15 2.49 2jtrA4 MET 64 HB3 0.15 -0.04 0.04 -0.04 2.03 2.13 2jtrA4 MET 64 HG2 0.05 -0.04 0.03 -0.04 2.63 2.63 2jtrA4 MET 64 HG3 0.04 0.12 0.05 -0.04 2.56 2.74 2jtrA4 MET 64 HE3 0.06 0.01 0.00 -0.04 2.10 2.14 2jtrA4 GLY 65 H 0.08 0.33 -0.36 -0.55 8.43 7.94 2jtrA4 GLY 65 HA2 -0.01 0.08 0.17 -0.51 4.01 3.74 2jtrA4 GLY 65 HA3 -0.08 0.08 0.73 -0.51 4.01 4.23 2jtrA4 TYR 66 H 0.24 0.46 0.10 -0.55 8.29 8.53 2jtrA4 TYR 66 HA 0.09 0.22 0.53 -0.75 4.56 4.65 2jtrA4 TYR 66 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 2jtrA4 TYR 66 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 2jtrA4 TYR 66 HD2 0.00 0.09 -0.08 -0.04 7.15 7.12 2jtrA4 TYR 66 HE2 -0.02 0.05 -0.25 -0.04 6.85 6.59 2jtrA4 THR 67 H 0.11 0.58 0.12 -0.55 8.28 8.54 2jtrA4 THR 67 HA -0.02 0.03 0.44 -0.75 4.39 4.09 2jtrA4 THR 67 HB -0.17 -0.05 0.18 -0.04 4.32 4.25 2jtrA4 THR 67 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.19 2jtrA4 HIS 68 H 0.20 0.21 -0.99 -0.55 8.41 7.29 2jtrA4 HIS 68 HA 0.01 0.12 0.71 -0.75 4.63 4.72 2jtrA4 HIS 68 HB2 0.06 0.22 -0.15 -0.04 3.26 3.35 2jtrA4 HIS 68 HB3 0.02 -0.06 -0.01 -0.04 3.20 3.11 2jtrA4 HIS 68 HD2 -0.00 0.01 -0.09 -0.04 6.97 6.84 2jtrA4 HIS 68 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.61 2jtrA4 VAL 69 H 0.05 0.22 -0.02 -0.55 8.24 7.94 2jtrA4 VAL 69 HA -0.01 0.22 0.87 -0.75 4.13 4.46 2jtrA4 VAL 69 HB 0.01 0.03 0.09 -0.04 2.12 2.20 2jtrA4 VAL 69 HG13 -0.05 -0.05 -0.19 -0.04 0.97 0.65 2jtrA4 VAL 69 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.88 2jtrA4 GLU 70 H -0.09 0.53 0.30 -0.55 8.60 8.79 2jtrA4 GLU 70 HA -0.05 0.12 0.77 -0.75 4.29 4.38 2jtrA4 GLU 70 HB2 -0.13 0.01 0.09 -0.04 2.09 2.02 2jtrA4 GLU 70 HB3 -0.07 0.01 -0.07 -0.04 1.99 1.82 2jtrA4 GLU 70 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.23 2jtrA4 GLU 70 HG3 -0.04 0.05 -0.45 -0.04 2.34 1.86 2jtrA4 ASN 71 H -0.03 0.20 0.10 -0.55 8.53 8.26 2jtrA4 ASN 71 HA -0.03 0.20 0.93 -0.75 4.76 5.11 2jtrA4 ASN 71 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 2jtrA4 ASN 71 HB3 -0.00 0.03 0.18 -0.04 2.79 2.96 2jtrA4 ASN 71 HD21 0.05 0.35 0.25 -0.04 7.03 7.63 2jtrA4 ASN 71 HD22 0.08 0.28 0.27 -0.04 7.74 8.32 2jtrA4 ALA 72 H -0.03 0.47 0.34 -0.55 8.40 8.63 2jtrA4 ALA 72 HA -0.05 0.10 0.38 -0.75 4.34 4.02 2jtrA4 ALA 72 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.27 2jtrA4 GLY 73 H 0.10 0.22 0.00 -0.55 8.43 8.21 2jtrA4 GLY 73 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 2jtrA4 GLY 73 HA3 0.08 0.13 0.50 -0.51 4.01 4.21 2jtrA4 GLY 74 H 0.08 0.24 0.17 -0.55 8.43 8.37 2jtrA4 GLY 74 HA2 0.16 0.13 0.97 -0.51 4.01 4.77 2jtrA4 GLY 74 HA3 0.09 -0.03 0.40 -0.51 4.01 3.96 2jtrA4 LEU 75 H 0.17 0.33 0.15 -0.55 8.37 8.48 2jtrA4 LEU 75 HA 0.18 0.10 0.15 -0.75 4.35 4.02 2jtrA4 LEU 75 HB2 0.19 -0.10 -0.06 -0.04 1.64 1.62 2jtrA4 LEU 75 HB3 0.10 -0.10 0.09 -0.04 1.64 1.69 2jtrA4 LEU 75 HG 0.08 0.11 -0.29 -0.04 1.64 1.50 2jtrA4 LEU 75 HD13 0.21 0.02 -0.11 -0.04 0.93 1.01 2jtrA4 LEU 75 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 2jtrA4 LYS 76 H 0.06 -0.07 -0.11 -0.55 8.42 7.74 2jtrA4 LYS 76 HA 0.02 0.29 0.59 -0.75 4.32 4.45 2jtrA4 LYS 76 HB2 0.03 -0.09 0.01 -0.04 1.87 1.78 2jtrA4 LYS 76 HB3 0.02 0.09 0.03 -0.04 1.79 1.89 2jtrA4 LYS 76 HG2 0.04 -0.16 -0.03 -0.04 1.46 1.27 2jtrA4 LYS 76 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2jtrA4 LYS 76 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 2jtrA4 LYS 76 HD3 0.02 0.07 -0.18 -0.04 1.68 1.55 2jtrA4 LYS 76 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.84 2jtrA4 LYS 76 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2jtrA4 ASP 77 H 0.04 -0.06 -0.25 -0.55 8.40 7.59 2jtrA4 ASP 77 HA 0.02 0.11 0.48 -0.75 4.63 4.49 2jtrA4 ASP 77 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 2jtrA4 ASP 77 HB3 0.04 -0.25 0.18 -0.04 2.70 2.64 2jtrA4 ILE 78 H 0.02 0.35 -0.15 -0.55 8.25 7.93 2jtrA4 ILE 78 HA 0.02 0.01 0.47 -0.75 4.18 3.93 2jtrA4 ILE 78 HB -0.08 0.11 -0.03 -0.04 1.89 1.85 2jtrA4 ILE 78 HG12 0.10 0.12 -0.19 -0.04 1.49 1.48 2jtrA4 ILE 78 HG13 0.06 -0.15 -0.13 -0.04 1.21 0.94 2jtrA4 ILE 78 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.65 2jtrA4 ILE 78 HD13 0.03 -0.04 -0.35 -0.04 0.88 0.48 2jtrA4 ALA 79 H -0.01 0.10 0.17 -0.55 8.40 8.11 2jtrA4 ALA 79 HA -0.03 0.16 0.37 -0.75 4.34 4.09 2jtrA4 ALA 79 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.43 2jtrA4 MET 80 H -0.09 -0.08 -0.30 -0.55 8.47 7.45 2jtrA4 MET 80 HA -0.12 0.05 0.41 -0.75 4.52 4.11 2jtrA4 MET 80 HB2 -0.26 -0.06 -0.04 -0.04 2.15 1.75 2jtrA4 MET 80 HB3 -0.27 0.10 0.04 -0.04 2.03 1.86 2jtrA4 MET 80 HG2 -0.18 0.03 0.01 -0.04 2.63 2.45 2jtrA4 MET 80 HG3 -0.13 -0.12 0.01 -0.04 2.56 2.28 2jtrA4 MET 80 HE3 -0.72 0.03 -0.04 -0.04 2.10 1.33 2jtrA4 PRO 81 HA -0.07 0.13 0.46 -0.51 4.44 4.44 2jtrA4 PRO 81 HB2 -0.08 0.06 0.04 -0.04 2.28 2.26 2jtrA4 PRO 81 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 2jtrA4 PRO 81 HG2 -0.13 -0.02 0.03 -0.04 2.03 1.86 2jtrA4 PRO 81 HG3 -0.09 0.04 0.06 -0.04 2.03 2.00 2jtrA4 PRO 81 HD2 -0.16 0.06 0.20 -0.04 3.68 3.75 2jtrA4 PRO 81 HD3 -0.10 0.16 0.19 -0.04 3.65 3.86 2jtrA4 LYS 82 H -0.06 0.19 0.20 -0.55 8.42 8.19 2jtrA4 LYS 82 HA -0.12 0.17 0.92 -0.75 4.32 4.53 2jtrA4 LYS 82 HB2 -0.02 -0.03 -0.06 -0.04 1.87 1.72 2jtrA4 LYS 82 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.63 2jtrA4 LYS 82 HG2 0.01 -0.08 -0.32 -0.04 1.46 1.04 2jtrA4 LYS 82 HG3 -0.07 -0.00 -0.50 -0.04 1.46 0.84 2jtrA4 LYS 82 HD2 -0.06 -0.05 -0.23 -0.04 1.69 1.31 2jtrA4 LYS 82 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.43 2jtrA4 LYS 82 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.79 2jtrA4 LYS 82 HE3 -0.09 -0.12 -0.15 -0.04 2.99 2.59 2jtrA4 VAL 83 H -0.04 0.75 0.32 -0.55 8.24 8.72 2jtrA4 VAL 83 HA 0.00 0.12 0.67 -0.75 4.13 4.17 2jtrA4 VAL 83 HB 0.03 0.02 0.11 -0.04 2.12 2.25 2jtrA4 VAL 83 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 2jtrA4 VAL 83 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2jtrA4 LYS 84 H 0.02 0.13 0.16 -0.55 8.42 8.18 2jtrA4 LYS 84 HA -0.01 0.13 0.55 -0.75 4.32 4.24 2jtrA4 LYS 84 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.83 2jtrA4 LYS 84 HB3 -0.03 0.15 0.07 -0.04 1.79 1.93 2jtrA4 LYS 84 HG2 -0.00 0.22 0.04 -0.04 1.46 1.67 2jtrA4 LYS 84 HG3 0.00 -0.17 -0.14 -0.04 1.46 1.12 2jtrA4 LYS 84 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2jtrA4 LYS 84 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 2jtrA4 LYS 84 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.88 2jtrA4 LYS 84 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 2jtrA4 GLY 85 H -0.15 0.64 0.10 -0.55 8.43 8.48 2jtrA4 GLY 85 HA2 -0.20 0.06 0.24 -0.51 4.01 3.60 2jtrA4 GLY 85 HA3 -0.19 0.02 0.22 -0.51 4.01 3.54