============================================================================= 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 -1.437 4.724 -1.787 -99.200 -91.000 TRP 4 1.040 -6.950 0.541 -6.883 -99.200 -91.000 TRP6 4 1.020 -7.203 -0.122 -9.175 -99.200 -91.000 TYR 13 0.840 -13.333 10.822 -4.655 -99.200 -91.000 HIS 17 0.900 -15.498 6.870 -5.871 -99.200 -91.000 TYR 47 0.840 -10.031 4.520 -11.189 -99.200 -91.000 TYR 66 0.840 5.479 11.179 -8.214 -99.200 -91.000 HIS 68 0.900 8.910 2.894 -10.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtrA2 ALA 1 HA -0.07 -0.05 0.14 -0.75 4.34 3.61 2jtrA2 ALA 1 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.34 2jtrA2 GLU 2 H -0.25 0.28 0.18 -0.55 8.60 8.26 2jtrA2 GLU 2 HA -0.11 0.35 0.32 -0.75 4.29 4.10 2jtrA2 GLU 2 HB2 -0.22 -0.07 -0.05 -0.04 2.09 1.70 2jtrA2 GLU 2 HB3 -0.13 0.11 -0.09 -0.04 1.99 1.83 2jtrA2 GLU 2 HG2 -0.14 -0.04 -0.08 -0.04 2.34 2.04 2jtrA2 GLU 2 HG3 -0.24 -0.03 -0.29 -0.04 2.34 1.73 2jtrA2 HIS 3 H -0.10 0.24 0.12 -0.55 8.41 8.12 2jtrA2 HIS 3 HA 0.01 0.11 0.70 -0.75 4.63 4.69 2jtrA2 HIS 3 HB2 -0.02 0.02 -0.01 -0.04 3.26 3.20 2jtrA2 HIS 3 HB3 0.04 0.00 -0.10 -0.04 3.20 3.09 2jtrA2 HIS 3 HD2 -0.01 0.07 -0.21 -0.04 6.97 6.78 2jtrA2 HIS 3 HE1 0.03 -0.05 0.02 -0.04 7.75 7.71 2jtrA2 TRP 4 H 0.33 0.23 0.10 -0.55 7.97 8.09 2jtrA2 TRP 4 HA 0.13 0.21 0.81 -0.75 4.62 5.02 2jtrA2 TRP 4 HB2 0.12 0.04 0.18 -0.04 3.23 3.53 2jtrA2 TRP 4 HB3 0.18 -0.05 0.03 -0.04 3.23 3.35 2jtrA2 TRP 4 HD1 0.02 0.05 -0.02 -0.04 7.22 7.24 2jtrA2 TRP 4 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 2jtrA2 TRP 4 HE3 -0.30 -0.02 -0.10 -0.04 7.59 7.13 2jtrA2 TRP 4 HZ2 -0.06 0.03 -0.04 -0.04 7.44 7.33 2jtrA2 TRP 4 HZ3 -0.27 -0.07 -0.13 -0.04 7.13 6.62 2jtrA2 TRP 4 HH2 -0.09 -0.01 -0.04 -0.04 7.19 7.01 2jtrA2 ILE 5 H 0.20 0.64 0.18 -0.55 8.25 8.72 2jtrA2 ILE 5 HA 0.10 0.17 0.88 -0.75 4.18 4.56 2jtrA2 ILE 5 HB 0.01 -0.03 0.07 -0.04 1.89 1.89 2jtrA2 ILE 5 HG12 0.02 0.03 -0.21 -0.04 1.49 1.29 2jtrA2 ILE 5 HG13 0.07 -0.00 -0.35 -0.04 1.21 0.88 2jtrA2 ILE 5 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2jtrA2 ILE 5 HD13 -0.09 0.02 -0.13 -0.04 0.88 0.64 2jtrA2 ASP 6 H 0.06 0.76 0.21 -0.55 8.40 8.88 2jtrA2 ASP 6 HA -0.40 0.16 0.83 -0.75 4.63 4.46 2jtrA2 ASP 6 HB2 -0.18 0.09 0.06 -0.04 2.71 2.64 2jtrA2 ASP 6 HB3 -0.22 0.04 0.05 -0.04 2.70 2.53 2jtrA2 VAL 7 H -0.23 0.11 0.30 -0.55 8.24 7.87 2jtrA2 VAL 7 HA -0.13 0.26 0.44 -0.75 4.13 3.96 2jtrA2 VAL 7 HB -0.07 -0.09 0.13 -0.04 2.12 2.04 2jtrA2 VAL 7 HG13 -0.07 0.11 -0.21 -0.04 0.97 0.76 2jtrA2 VAL 7 HG23 -0.07 -0.00 -0.27 -0.04 0.95 0.57 2jtrA2 ARG 8 H -0.16 0.07 0.09 -0.55 8.46 7.90 2jtrA2 ARG 8 HA -0.06 -0.05 0.58 -0.75 4.34 4.05 2jtrA2 ARG 8 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 2jtrA2 ARG 8 HB3 -0.09 -0.25 0.21 -0.04 1.80 1.63 2jtrA2 ARG 8 HG2 -0.13 -0.06 -0.10 -0.04 1.67 1.34 2jtrA2 ARG 8 HG3 -0.05 0.20 -0.41 -0.04 1.67 1.37 2jtrA2 ARG 8 HD2 0.04 0.13 -0.53 -0.04 3.22 2.81 2jtrA2 ARG 8 HD3 0.01 -0.02 -0.34 -0.04 3.22 2.83 2jtrA2 VAL 9 H -0.03 0.05 0.18 -0.55 8.24 7.89 2jtrA2 VAL 9 HA -0.03 0.11 0.49 -0.75 4.13 3.94 2jtrA2 VAL 9 HB -0.01 0.08 0.10 -0.04 2.12 2.24 2jtrA2 VAL 9 HG13 -0.02 0.01 0.10 -0.04 0.97 1.03 2jtrA2 VAL 9 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2jtrA2 PRO 10 HA -0.02 0.14 0.12 -0.51 4.44 4.18 2jtrA2 PRO 10 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 2jtrA2 PRO 10 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 2jtrA2 PRO 10 HG2 -0.00 0.00 0.11 -0.04 2.03 2.09 2jtrA2 PRO 10 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2jtrA2 PRO 10 HD2 -0.02 0.08 0.20 -0.04 3.68 3.91 2jtrA2 PRO 10 HD3 -0.03 0.13 0.22 -0.04 3.65 3.93 2jtrA2 GLU 11 H 0.01 0.13 -0.15 -0.55 8.60 8.03 2jtrA2 GLU 11 HA 0.02 0.13 0.34 -0.75 4.29 4.02 2jtrA2 GLU 11 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 2jtrA2 GLU 11 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 2jtrA2 GLU 11 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2jtrA2 GLU 11 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2jtrA2 GLN 12 H 0.02 0.41 -0.48 -0.55 8.47 7.87 2jtrA2 GLN 12 HA 0.03 0.16 0.64 -0.75 4.36 4.43 2jtrA2 GLN 12 HB2 0.00 0.05 0.02 -0.04 2.15 2.19 2jtrA2 GLN 12 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2jtrA2 GLN 12 HG2 0.02 0.09 -0.02 -0.04 2.40 2.44 2jtrA2 GLN 12 HG3 0.01 -0.05 -0.10 -0.04 2.39 2.20 2jtrA2 GLN 12 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 2jtrA2 GLN 12 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2jtrA2 TYR 13 H 0.09 0.45 -0.23 -0.55 8.29 8.05 2jtrA2 TYR 13 HA -0.23 0.11 0.50 -0.75 4.56 4.19 2jtrA2 TYR 13 HB2 -0.14 -0.10 -0.01 -0.04 3.06 2.77 2jtrA2 TYR 13 HB3 -0.11 0.14 0.06 -0.04 2.98 3.03 2jtrA2 TYR 13 HD2 -0.38 -0.02 -0.06 -0.04 7.15 6.65 2jtrA2 TYR 13 HE2 -0.15 0.08 -0.12 -0.04 6.85 6.62 2jtrA2 GLN 14 H 0.02 0.14 -0.40 -0.55 8.47 7.69 2jtrA2 GLN 14 HA -0.09 0.03 0.50 -0.75 4.36 4.05 2jtrA2 GLN 14 HB2 0.00 0.16 0.02 -0.04 2.15 2.29 2jtrA2 GLN 14 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 2jtrA2 GLN 14 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 2jtrA2 GLN 14 HG3 0.01 -0.03 0.04 -0.04 2.39 2.38 2jtrA2 GLN 14 HE21 0.01 0.45 0.20 -0.04 6.97 7.59 2jtrA2 GLN 14 HE22 0.01 -0.06 0.05 -0.04 7.69 7.64 2jtrA2 GLN 15 H 0.04 0.21 -0.88 -0.55 8.47 7.29 2jtrA2 GLN 15 HA 0.04 0.12 0.63 -0.75 4.36 4.39 2jtrA2 GLN 15 HB2 0.05 0.13 0.11 -0.04 2.15 2.39 2jtrA2 GLN 15 HB3 0.04 -0.09 0.15 -0.04 2.02 2.07 2jtrA2 GLN 15 HG2 0.02 0.05 -0.17 -0.04 2.40 2.25 2jtrA2 GLN 15 HG3 0.02 0.03 -0.03 -0.04 2.39 2.38 2jtrA2 GLN 15 HE21 0.01 0.35 -0.09 -0.04 6.97 7.20 2jtrA2 GLN 15 HE22 0.01 -0.08 -0.09 -0.04 7.69 7.50 2jtrA2 GLU 16 H 0.06 0.02 0.12 -0.55 8.60 8.26 2jtrA2 GLU 16 HA 0.03 0.28 0.36 -0.75 4.29 4.21 2jtrA2 GLU 16 HB2 0.02 -0.02 0.10 -0.04 2.09 2.16 2jtrA2 GLU 16 HB3 0.05 -0.09 0.15 -0.04 1.99 2.06 2jtrA2 GLU 16 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2jtrA2 GLU 16 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 2jtrA2 HIS 17 H -0.08 0.68 0.42 -0.55 8.41 8.89 2jtrA2 HIS 17 HA 0.17 -0.02 0.61 -0.75 4.63 4.64 2jtrA2 HIS 17 HB2 0.26 -0.15 0.05 -0.04 3.26 3.38 2jtrA2 HIS 17 HB3 0.15 0.05 -0.20 -0.04 3.20 3.16 2jtrA2 HIS 17 HD2 0.29 0.01 -0.16 -0.04 6.97 7.06 2jtrA2 HIS 17 HE1 -0.27 -0.05 -0.38 -0.04 7.75 7.01 2jtrA2 VAL 18 H 0.35 0.02 0.08 -0.55 8.24 8.13 2jtrA2 VAL 18 HA -0.24 0.28 0.45 -0.75 4.13 3.87 2jtrA2 VAL 18 HB -0.29 -0.09 0.04 -0.04 2.12 1.74 2jtrA2 VAL 18 HG13 -1.07 0.06 -0.09 -0.04 0.97 -0.16 2jtrA2 VAL 18 HG23 -0.73 -0.00 -0.05 -0.04 0.95 0.13 2jtrA2 GLN 19 H -0.25 0.60 0.17 -0.55 8.47 8.44 2jtrA2 GLN 19 HA -0.17 -0.02 0.31 -0.75 4.36 3.72 2jtrA2 GLN 19 HB2 -0.15 0.00 -0.18 -0.04 2.15 1.78 2jtrA2 GLN 19 HB3 -0.16 0.00 0.06 -0.04 2.02 1.88 2jtrA2 GLN 19 HG2 -0.08 -0.02 -0.05 -0.04 2.40 2.21 2jtrA2 GLN 19 HG3 -0.08 -0.00 -0.06 -0.04 2.39 2.21 2jtrA2 GLN 19 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.80 2jtrA2 GLN 19 HE22 -0.00 0.01 -0.12 -0.04 7.69 7.53 2jtrA2 GLY 20 H -0.02 0.13 0.17 -0.55 8.43 8.17 2jtrA2 GLY 20 HA2 0.09 0.01 0.31 -0.51 4.01 3.91 2jtrA2 GLY 20 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 2jtrA2 ALA 21 H 0.18 0.39 -0.38 -0.55 8.40 8.05 2jtrA2 ALA 21 HA 0.33 0.08 0.60 -0.75 4.34 4.60 2jtrA2 ALA 21 HB3 0.44 -0.03 -0.02 -0.04 1.41 1.76 2jtrA2 ILE 22 H 0.22 0.50 0.37 -0.55 8.25 8.79 2jtrA2 ILE 22 HA 0.09 0.15 0.78 -0.75 4.18 4.45 2jtrA2 ILE 22 HB 0.06 0.06 0.08 -0.04 1.89 2.06 2jtrA2 ILE 22 HG12 -0.11 -0.01 -0.15 -0.04 1.49 1.17 2jtrA2 ILE 22 HG13 -0.04 -0.01 0.08 -0.04 1.21 1.20 2jtrA2 ILE 22 HG23 0.02 0.04 0.00 -0.04 0.93 0.94 2jtrA2 ILE 22 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2jtrA2 ASN 23 H -0.55 0.27 0.12 -0.55 8.53 7.82 2jtrA2 ASN 23 HA -0.32 0.17 0.66 -0.75 4.76 4.52 2jtrA2 ASN 23 HB2 -0.97 0.02 -0.15 -0.04 2.88 1.74 2jtrA2 ASN 23 HB3 -1.37 0.03 -0.00 -0.04 2.79 1.40 2jtrA2 ASN 23 HD21 -0.26 -0.01 -0.23 -0.04 7.03 6.50 2jtrA2 ASN 23 HD22 -0.15 0.31 -0.33 -0.04 7.74 7.53 2jtrA2 ILE 24 H -0.19 0.60 -0.05 -0.55 8.25 8.07 2jtrA2 ILE 24 HA -0.13 0.17 0.71 -0.75 4.18 4.17 2jtrA2 ILE 24 HB -0.10 -0.00 0.09 -0.04 1.89 1.83 2jtrA2 ILE 24 HG12 -0.11 0.12 -0.30 -0.04 1.49 1.15 2jtrA2 ILE 24 HG13 -0.12 -0.06 -0.45 -0.04 1.21 0.55 2jtrA2 ILE 24 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.68 2jtrA2 ILE 24 HD13 -0.09 0.02 -0.17 -0.04 0.88 0.60 2jtrA2 PRO 25 HA -0.09 0.21 0.04 -0.51 4.44 4.09 2jtrA2 PRO 25 HB2 -0.05 -0.12 -0.03 -0.04 2.28 2.03 2jtrA2 PRO 25 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 2jtrA2 PRO 25 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 2jtrA2 PRO 25 HG3 -0.08 0.10 -0.06 -0.04 2.03 1.95 2jtrA2 PRO 25 HD2 -0.08 0.10 0.06 -0.04 3.68 3.72 2jtrA2 PRO 25 HD3 -0.14 0.24 -0.19 -0.04 3.65 3.51 2jtrA2 LEU 26 H -0.06 0.60 0.25 -0.55 8.37 8.61 2jtrA2 LEU 26 HA -0.04 0.10 0.42 -0.75 4.35 4.07 2jtrA2 LEU 26 HB2 -0.04 0.05 0.22 -0.04 1.64 1.83 2jtrA2 LEU 26 HB3 -0.03 -0.08 0.16 -0.04 1.64 1.65 2jtrA2 LEU 26 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 2jtrA2 LEU 26 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2jtrA2 LEU 26 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.86 2jtrA2 LYS 27 H -0.03 0.03 -0.32 -0.55 8.42 7.54 2jtrA2 LYS 27 HA -0.02 0.12 0.43 -0.75 4.32 4.10 2jtrA2 LYS 27 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 2jtrA2 LYS 27 HB3 -0.02 0.07 0.08 -0.04 1.79 1.88 2jtrA2 LYS 27 HG2 -0.02 -0.11 0.03 -0.04 1.46 1.32 2jtrA2 LYS 27 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2jtrA2 LYS 27 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.56 2jtrA2 LYS 27 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 2jtrA2 LYS 27 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2jtrA2 LYS 27 HE3 -0.01 0.05 0.06 -0.04 2.99 3.04 2jtrA2 GLU 28 H -0.04 0.45 -0.37 -0.55 8.60 8.09 2jtrA2 GLU 28 HA -0.02 0.18 0.72 -0.75 4.29 4.41 2jtrA2 GLU 28 HB2 -0.04 0.06 -0.07 -0.04 2.09 2.00 2jtrA2 GLU 28 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 2jtrA2 GLU 28 HG2 -0.03 -0.16 -0.26 -0.04 2.34 1.85 2jtrA2 GLU 28 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.21 2jtrA2 VAL 29 H -0.04 0.40 0.03 -0.55 8.24 8.08 2jtrA2 VAL 29 HA -0.06 0.00 0.11 -0.75 4.13 3.43 2jtrA2 VAL 29 HB -0.06 0.19 -0.15 -0.04 2.12 2.06 2jtrA2 VAL 29 HG13 -0.04 0.04 0.04 -0.04 0.97 0.97 2jtrA2 VAL 29 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 2jtrA2 LYS 30 H -0.02 0.18 -0.21 -0.55 8.42 7.81 2jtrA2 LYS 30 HA -0.01 0.06 0.24 -0.75 4.32 3.87 2jtrA2 LYS 30 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 2jtrA2 LYS 30 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 2jtrA2 LYS 30 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 2jtrA2 LYS 30 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.39 2jtrA2 LYS 30 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2jtrA2 LYS 30 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2jtrA2 LYS 30 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jtrA2 LYS 30 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2jtrA2 GLU 31 H -0.02 0.44 -0.33 -0.55 8.60 8.15 2jtrA2 GLU 31 HA -0.00 0.11 0.53 -0.75 4.29 4.17 2jtrA2 GLU 31 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2jtrA2 GLU 31 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 2jtrA2 GLU 31 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 2jtrA2 GLU 31 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 2jtrA2 ARG 32 H -0.03 0.35 -0.12 -0.55 8.46 8.11 2jtrA2 ARG 32 HA -0.02 0.17 0.79 -0.75 4.34 4.52 2jtrA2 ARG 32 HB2 -0.03 0.03 -0.25 -0.04 1.90 1.61 2jtrA2 ARG 32 HB3 -0.04 0.01 -0.06 -0.04 1.80 1.67 2jtrA2 ARG 32 HG2 -0.05 -0.01 -0.10 -0.04 1.67 1.47 2jtrA2 ARG 32 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 2jtrA2 ARG 32 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 2jtrA2 ARG 32 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2jtrA2 ILE 33 H -0.05 0.63 0.20 -0.55 8.25 8.48 2jtrA2 ILE 33 HA -0.10 0.03 0.37 -0.75 4.18 3.73 2jtrA2 ILE 33 HB -0.11 -0.02 0.07 -0.04 1.89 1.79 2jtrA2 ILE 33 HG12 -0.32 -0.01 -0.07 -0.04 1.49 1.05 2jtrA2 ILE 33 HG13 -0.42 0.08 -0.12 -0.04 1.21 0.71 2jtrA2 ILE 33 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.77 2jtrA2 ILE 33 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.61 2jtrA2 ALA 34 H 0.01 0.12 -0.33 -0.55 8.40 7.65 2jtrA2 ALA 34 HA 0.14 0.23 0.24 -0.75 4.34 4.20 2jtrA2 ALA 34 HB3 0.06 0.02 -0.05 -0.04 1.41 1.40 2jtrA2 THR 35 H -0.01 0.13 -0.43 -0.55 8.28 7.43 2jtrA2 THR 35 HA -0.00 0.06 0.40 -0.75 4.39 4.10 2jtrA2 THR 35 HB -0.03 0.09 0.08 -0.04 4.32 4.42 2jtrA2 THR 35 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 2jtrA2 ALA 36 H -0.05 0.30 -0.18 -0.55 8.40 7.93 2jtrA2 ALA 36 HA -0.10 0.02 0.37 -0.75 4.34 3.87 2jtrA2 ALA 36 HB3 -0.12 -0.02 0.01 -0.04 1.41 1.24 2jtrA2 VAL 37 H -0.03 0.50 -0.35 -0.55 8.24 7.81 2jtrA2 VAL 37 HA 0.01 0.13 0.75 -0.75 4.13 4.27 2jtrA2 VAL 37 HB -0.13 -0.03 0.02 -0.04 2.12 1.94 2jtrA2 VAL 37 HG13 0.14 0.02 -0.14 -0.04 0.97 0.95 2jtrA2 VAL 37 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 2jtrA2 PRO 38 HA 0.06 0.25 0.32 -0.51 4.44 4.57 2jtrA2 PRO 38 HB2 0.03 -0.07 0.06 -0.04 2.28 2.25 2jtrA2 PRO 38 HB3 0.02 0.09 0.08 -0.04 2.02 2.16 2jtrA2 PRO 38 HG2 0.04 -0.04 -0.02 -0.04 2.03 1.97 2jtrA2 PRO 38 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 2jtrA2 PRO 38 HD2 0.04 0.07 0.10 -0.04 3.68 3.85 2jtrA2 PRO 38 HD3 0.00 0.26 -0.28 -0.04 3.65 3.59 2jtrA2 ASP 39 H 0.11 0.23 -0.47 -0.55 8.40 7.72 2jtrA2 ASP 39 HA -0.01 0.12 0.69 -0.75 4.63 4.68 2jtrA2 ASP 39 HB2 0.01 0.09 -0.12 -0.04 2.71 2.64 2jtrA2 ASP 39 HB3 0.02 -0.00 0.01 -0.04 2.70 2.68 2jtrA2 LYS 40 H -0.12 0.17 0.10 -0.55 8.42 8.02 2jtrA2 LYS 40 HA -0.46 0.13 0.21 -0.75 4.32 3.45 2jtrA2 LYS 40 HB2 -0.15 -0.05 0.07 -0.04 1.87 1.69 2jtrA2 LYS 40 HB3 -0.29 0.17 -0.02 -0.04 1.79 1.61 2jtrA2 LYS 40 HG2 -1.05 0.04 -0.11 -0.04 1.46 0.30 2jtrA2 LYS 40 HG3 -0.32 -0.07 0.03 -0.04 1.46 1.06 2jtrA2 LYS 40 HD2 -0.17 -0.07 0.03 -0.04 1.69 1.44 2jtrA2 LYS 40 HD3 -0.27 0.07 -0.01 -0.04 1.68 1.42 2jtrA2 LYS 40 HE2 -0.15 -0.07 0.02 -0.04 2.99 2.75 2jtrA2 LYS 40 HE3 -0.12 -0.04 0.04 -0.04 2.99 2.83 2jtrA2 ASN 41 H -0.03 -0.01 -0.34 -0.55 8.53 7.61 2jtrA2 ASN 41 HA -0.09 0.08 0.44 -0.75 4.76 4.44 2jtrA2 ASN 41 HB2 -0.18 0.01 0.06 -0.04 2.88 2.73 2jtrA2 ASN 41 HB3 -0.05 -0.07 0.04 -0.04 2.79 2.67 2jtrA2 ASN 41 HD21 -0.04 -0.10 -0.09 -0.04 7.03 6.75 2jtrA2 ASN 41 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.56 2jtrA2 ASP 42 H 0.04 0.23 -0.36 -0.55 8.40 7.77 2jtrA2 ASP 42 HA -0.05 0.08 0.38 -0.75 4.63 4.28 2jtrA2 ASP 42 HB2 0.05 -0.11 0.04 -0.04 2.71 2.64 2jtrA2 ASP 42 HB3 0.11 0.03 -0.01 -0.04 2.70 2.79 2jtrA2 THR 43 H -0.02 0.34 0.19 -0.55 8.28 8.24 2jtrA2 THR 43 HA 0.08 0.21 0.49 -0.75 4.39 4.42 2jtrA2 THR 43 HB -0.06 -0.13 0.21 -0.04 4.32 4.30 2jtrA2 THR 43 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.19 2jtrA2 VAL 44 H 0.01 0.66 0.41 -0.55 8.24 8.76 2jtrA2 VAL 44 HA -0.03 0.07 0.84 -0.75 4.13 4.25 2jtrA2 VAL 44 HB -0.04 -0.11 0.06 -0.04 2.12 1.99 2jtrA2 VAL 44 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2jtrA2 VAL 44 HG23 -0.04 0.07 -0.30 -0.04 0.95 0.63 2jtrA2 LYS 45 H -0.15 0.68 0.29 -0.55 8.42 8.68 2jtrA2 LYS 45 HA -0.16 0.29 1.03 -0.75 4.32 4.72 2jtrA2 LYS 45 HB2 -0.89 -0.01 0.13 -0.04 1.87 1.05 2jtrA2 LYS 45 HB3 -0.76 -0.07 0.05 -0.04 1.79 0.97 2jtrA2 LYS 45 HG2 -0.43 -0.03 -0.21 -0.04 1.46 0.76 2jtrA2 LYS 45 HG3 -0.91 -0.02 -0.09 -0.04 1.46 0.40 2jtrA2 LYS 45 HD2 -0.32 -0.05 -0.05 -0.04 1.69 1.23 2jtrA2 LYS 45 HD3 -0.21 0.12 0.00 -0.04 1.68 1.56 2jtrA2 LYS 45 HE2 -0.12 0.01 -0.07 -0.04 2.99 2.76 2jtrA2 LYS 45 HE3 -0.17 0.04 -0.11 -0.04 2.99 2.72 2jtrA2 VAL 46 H -0.00 0.67 0.33 -0.55 8.24 8.69 2jtrA2 VAL 46 HA 0.13 0.42 1.00 -0.75 4.13 4.93 2jtrA2 VAL 46 HB 0.01 -0.11 0.08 -0.04 2.12 2.07 2jtrA2 VAL 46 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.87 2jtrA2 VAL 46 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 2jtrA2 TYR 47 H 0.10 0.47 0.34 -0.55 8.29 8.65 2jtrA2 TYR 47 HA 0.08 0.18 0.53 -0.75 4.56 4.60 2jtrA2 TYR 47 HB2 0.14 0.00 -0.02 -0.04 3.06 3.14 2jtrA2 TYR 47 HB3 0.23 0.06 -0.20 -0.04 2.98 3.03 2jtrA2 TYR 47 HD2 0.22 0.02 -0.23 -0.04 7.15 7.13 2jtrA2 TYR 47 HE2 0.21 0.06 -0.13 -0.04 6.85 6.95 2jtrA2 CYS 48 H 0.09 0.38 0.32 -0.55 8.50 8.75 2jtrA2 CYS 48 HA -0.37 0.19 0.34 -0.75 4.58 3.98 2jtrA2 CYS 48 HB2 -0.09 -0.05 0.23 -0.04 2.97 3.01 2jtrA2 CYS 48 HB3 -0.14 0.17 0.10 -0.04 2.97 3.06 2jtrA2 ASN 49 H -0.04 0.17 0.21 -0.55 8.53 8.31 2jtrA2 ASN 49 HA 0.06 0.20 0.44 -0.75 4.76 4.71 2jtrA2 ASN 49 HB2 0.01 0.06 0.20 -0.04 2.88 3.10 2jtrA2 ASN 49 HB3 0.01 -0.09 0.15 -0.04 2.79 2.81 2jtrA2 ASN 49 HD21 0.03 0.07 0.05 -0.04 7.03 7.13 2jtrA2 ASN 49 HD22 0.02 -0.00 0.07 -0.04 7.74 7.79 2jtrA2 ALA 50 H 0.01 -0.04 -0.13 -0.55 8.40 7.69 2jtrA2 ALA 50 HA 0.03 0.30 0.86 -0.75 4.34 4.78 2jtrA2 ALA 50 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2jtrA2 GLY 51 H 0.04 0.16 -0.12 -0.55 8.43 7.96 2jtrA2 GLY 51 HA2 0.06 0.12 0.36 -0.51 4.01 4.03 2jtrA2 GLY 51 HA3 0.04 0.24 0.28 -0.51 4.01 4.07 2jtrA2 ARG 52 H 0.01 0.48 -0.58 -0.55 8.46 7.82 2jtrA2 ARG 52 HA 0.01 0.14 0.31 -0.75 4.34 4.04 2jtrA2 ARG 52 HB2 0.00 -0.08 0.06 -0.04 1.90 1.84 2jtrA2 ARG 52 HB3 0.00 0.06 0.00 -0.04 1.80 1.83 2jtrA2 ARG 52 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2jtrA2 ARG 52 HG3 0.01 0.15 0.10 -0.04 1.67 1.90 2jtrA2 ARG 52 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 2jtrA2 ARG 52 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2jtrA2 GLN 53 H -0.01 -0.00 -0.19 -0.55 8.47 7.72 2jtrA2 GLN 53 HA -0.02 0.16 0.40 -0.75 4.36 4.15 2jtrA2 GLN 53 HB2 -0.05 -0.14 -0.13 -0.04 2.15 1.79 2jtrA2 GLN 53 HB3 -0.04 0.17 0.01 -0.04 2.02 2.12 2jtrA2 GLN 53 HG2 -0.04 0.04 0.11 -0.04 2.40 2.47 2jtrA2 GLN 53 HG3 -0.02 0.09 0.05 -0.04 2.39 2.46 2jtrA2 GLN 53 HE21 -0.01 0.08 -0.03 -0.04 6.97 6.97 2jtrA2 GLN 53 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2jtrA2 SER 54 H -0.01 -0.02 -0.49 -0.55 8.46 7.40 2jtrA2 SER 54 HA -0.01 0.12 0.37 -0.75 4.49 4.21 2jtrA2 SER 54 HB2 0.05 0.16 -0.27 -0.04 3.95 3.85 2jtrA2 SER 54 HB3 0.01 0.03 -0.23 -0.04 3.93 3.69 2jtrA2 GLY 55 H 0.01 0.48 -0.05 -0.55 8.43 8.32 2jtrA2 GLY 55 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 2jtrA2 GLY 55 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 2jtrA2 GLN 56 H -0.00 0.49 -0.17 -0.55 8.47 8.24 2jtrA2 GLN 56 HA -0.00 0.04 0.39 -0.75 4.36 4.03 2jtrA2 GLN 56 HB2 -0.01 0.09 0.22 -0.04 2.15 2.41 2jtrA2 GLN 56 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 2jtrA2 GLN 56 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.30 2jtrA2 GLN 56 HG3 -0.00 0.01 0.04 -0.04 2.39 2.39 2jtrA2 GLN 56 HE21 -0.00 0.41 0.11 -0.04 6.97 7.44 2jtrA2 GLN 56 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 2jtrA2 ALA 57 H -0.01 0.55 -0.09 -0.55 8.40 8.30 2jtrA2 ALA 57 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2jtrA2 ALA 57 HB3 -0.03 0.01 0.09 -0.04 1.41 1.43 2jtrA2 LYS 58 H -0.01 0.59 -0.20 -0.55 8.42 8.25 2jtrA2 LYS 58 HA -0.01 0.01 0.32 -0.75 4.32 3.90 2jtrA2 LYS 58 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2jtrA2 LYS 58 HB3 0.00 0.10 0.12 -0.04 1.79 1.97 2jtrA2 LYS 58 HG2 0.00 0.01 -0.17 -0.04 1.46 1.27 2jtrA2 LYS 58 HG3 -0.00 0.03 -0.12 -0.04 1.46 1.33 2jtrA2 LYS 58 HD2 0.00 -0.16 -0.05 -0.04 1.69 1.44 2jtrA2 LYS 58 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2jtrA2 LYS 58 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2jtrA2 LYS 58 HE3 -0.01 0.29 0.04 -0.04 2.99 3.27 2jtrA2 GLU 59 H 0.00 0.39 -0.27 -0.55 8.60 8.17 2jtrA2 GLU 59 HA 0.00 0.05 0.39 -0.75 4.29 3.98 2jtrA2 GLU 59 HB2 0.00 0.12 0.19 -0.04 2.09 2.36 2jtrA2 GLU 59 HB3 0.00 -0.04 0.03 -0.04 1.99 1.95 2jtrA2 GLU 59 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 2jtrA2 GLU 59 HG3 0.00 0.14 0.07 -0.04 2.34 2.51 2jtrA2 ILE 60 H 0.00 0.41 0.01 -0.55 8.25 8.12 2jtrA2 ILE 60 HA 0.01 0.04 0.34 -0.75 4.18 3.82 2jtrA2 ILE 60 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2jtrA2 ILE 60 HG12 -0.01 0.13 0.19 -0.04 1.49 1.76 2jtrA2 ILE 60 HG13 -0.00 0.01 -0.13 -0.04 1.21 1.05 2jtrA2 ILE 60 HG23 -0.00 0.04 0.05 -0.04 0.93 0.98 2jtrA2 ILE 60 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 2jtrA2 LEU 61 H 0.01 0.62 -0.16 -0.55 8.37 8.29 2jtrA2 LEU 61 HA 0.10 0.02 0.42 -0.75 4.35 4.13 2jtrA2 LEU 61 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 2jtrA2 LEU 61 HB3 -0.04 0.00 0.02 -0.04 1.64 1.59 2jtrA2 LEU 61 HG -0.05 0.08 0.03 -0.04 1.64 1.66 2jtrA2 LEU 61 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 2jtrA2 LEU 61 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 2jtrA2 SER 62 H 0.03 0.49 -0.17 -0.55 8.46 8.27 2jtrA2 SER 62 HA 0.05 0.12 0.37 -0.75 4.49 4.28 2jtrA2 SER 62 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 2jtrA2 SER 62 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 2jtrA2 GLU 63 H 0.03 0.50 -0.15 -0.55 8.60 8.43 2jtrA2 GLU 63 HA 0.01 0.03 0.42 -0.75 4.29 4.00 2jtrA2 GLU 63 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2jtrA2 GLU 63 HB3 0.02 0.09 0.17 -0.04 1.99 2.22 2jtrA2 GLU 63 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2jtrA2 GLU 63 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 2jtrA2 MET 64 H 0.07 0.52 -0.15 -0.55 8.47 8.36 2jtrA2 MET 64 HA 0.03 0.02 0.49 -0.75 4.52 4.30 2jtrA2 MET 64 HB2 0.21 0.05 0.14 -0.04 2.15 2.52 2jtrA2 MET 64 HB3 0.17 -0.05 0.12 -0.04 2.03 2.23 2jtrA2 MET 64 HG2 0.06 -0.04 0.03 -0.04 2.63 2.64 2jtrA2 MET 64 HG3 0.05 0.09 0.05 -0.04 2.56 2.71 2jtrA2 MET 64 HE3 0.12 0.00 -0.00 -0.04 2.10 2.18 2jtrA2 GLY 65 H 0.04 0.33 -0.86 -0.55 8.43 7.39 2jtrA2 GLY 65 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 2jtrA2 GLY 65 HA3 -0.08 0.04 0.40 -0.51 4.01 3.86 2jtrA2 TYR 66 H 0.18 0.54 -0.11 -0.55 8.29 8.36 2jtrA2 TYR 66 HA 0.06 0.23 0.73 -0.75 4.56 4.83 2jtrA2 TYR 66 HB2 0.01 -0.05 0.02 -0.04 3.06 3.00 2jtrA2 TYR 66 HB3 0.04 0.00 0.01 -0.04 2.98 2.99 2jtrA2 TYR 66 HD2 0.02 0.12 -0.06 -0.04 7.15 7.19 2jtrA2 TYR 66 HE2 0.01 0.03 -0.19 -0.04 6.85 6.66 2jtrA2 THR 67 H 0.04 0.44 0.09 -0.55 8.28 8.30 2jtrA2 THR 67 HA -0.10 0.04 0.34 -0.75 4.39 3.91 2jtrA2 THR 67 HB -0.34 -0.05 0.15 -0.04 4.32 4.04 2jtrA2 THR 67 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 2jtrA2 HIS 68 H 0.12 0.17 -0.86 -0.55 8.41 7.30 2jtrA2 HIS 68 HA 0.01 0.14 0.73 -0.75 4.63 4.75 2jtrA2 HIS 68 HB2 0.05 0.24 -0.26 -0.04 3.26 3.24 2jtrA2 HIS 68 HB3 0.01 -0.09 0.04 -0.04 3.20 3.12 2jtrA2 HIS 68 HD2 0.03 0.19 -0.04 -0.04 6.97 7.11 2jtrA2 HIS 68 HE1 -0.00 -0.08 -0.03 -0.04 7.75 7.60 2jtrA2 VAL 69 H 0.03 0.27 -0.02 -0.55 8.24 7.97 2jtrA2 VAL 69 HA 0.01 0.18 0.97 -0.75 4.13 4.53 2jtrA2 VAL 69 HB 0.01 0.04 0.09 -0.04 2.12 2.22 2jtrA2 VAL 69 HG13 -0.02 -0.04 -0.13 -0.04 0.97 0.74 2jtrA2 VAL 69 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 2jtrA2 GLU 70 H -0.03 0.62 0.37 -0.55 8.60 9.02 2jtrA2 GLU 70 HA -0.01 0.12 0.65 -0.75 4.29 4.30 2jtrA2 GLU 70 HB2 -0.02 0.10 -0.12 -0.04 2.09 2.00 2jtrA2 GLU 70 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2jtrA2 GLU 70 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 2jtrA2 GLU 70 HG3 -0.02 0.02 -0.31 -0.04 2.34 2.00 2jtrA2 ASN 71 H 0.01 0.21 0.10 -0.55 8.53 8.30 2jtrA2 ASN 71 HA 0.05 0.25 0.94 -0.75 4.76 5.24 2jtrA2 ASN 71 HB2 0.03 0.01 -0.03 -0.04 2.88 2.85 2jtrA2 ASN 71 HB3 0.03 0.02 0.14 -0.04 2.79 2.94 2jtrA2 ASN 71 HD21 0.11 0.43 0.14 -0.04 7.03 7.67 2jtrA2 ASN 71 HD22 0.12 0.27 0.17 -0.04 7.74 8.26 2jtrA2 ALA 72 H 0.08 0.52 0.24 -0.55 8.40 8.70 2jtrA2 ALA 72 HA 0.03 0.09 0.39 -0.75 4.34 4.10 2jtrA2 ALA 72 HB3 0.13 -0.01 -0.02 -0.04 1.41 1.47 2jtrA2 GLY 73 H 0.16 0.22 -0.03 -0.55 8.43 8.23 2jtrA2 GLY 73 HA2 0.08 0.08 0.21 -0.51 4.01 3.87 2jtrA2 GLY 73 HA3 0.10 0.15 0.53 -0.51 4.01 4.28 2jtrA2 GLY 74 H 0.10 0.28 0.16 -0.55 8.43 8.42 2jtrA2 GLY 74 HA2 0.16 0.01 0.86 -0.51 4.01 4.54 2jtrA2 GLY 74 HA3 0.09 0.05 0.29 -0.51 4.01 3.93 2jtrA2 LEU 75 H 0.17 0.49 0.19 -0.55 8.37 8.67 2jtrA2 LEU 75 HA 0.26 0.03 0.18 -0.75 4.35 4.05 2jtrA2 LEU 75 HB2 0.17 -0.12 -0.03 -0.04 1.64 1.62 2jtrA2 LEU 75 HB3 0.10 0.09 0.23 -0.04 1.64 2.01 2jtrA2 LEU 75 HG 0.07 0.06 -0.29 -0.04 1.64 1.44 2jtrA2 LEU 75 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.90 2jtrA2 LEU 75 HD23 0.08 -0.01 0.04 -0.04 0.89 0.95 2jtrA2 LYS 76 H 0.06 0.07 -0.13 -0.55 8.42 7.86 2jtrA2 LYS 76 HA 0.02 0.16 0.40 -0.75 4.32 4.14 2jtrA2 LYS 76 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 2jtrA2 LYS 76 HB3 0.02 0.06 0.08 -0.04 1.79 1.90 2jtrA2 LYS 76 HG2 0.04 -0.06 0.08 -0.04 1.46 1.48 2jtrA2 LYS 76 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2jtrA2 LYS 76 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2jtrA2 LYS 76 HD3 0.02 0.02 -0.10 -0.04 1.68 1.59 2jtrA2 LYS 76 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 2jtrA2 LYS 76 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2jtrA2 ASP 77 H 0.05 0.29 -0.25 -0.55 8.40 7.95 2jtrA2 ASP 77 HA 0.02 0.14 0.57 -0.75 4.63 4.60 2jtrA2 ASP 77 HB2 0.04 -0.08 0.06 -0.04 2.71 2.68 2jtrA2 ASP 77 HB3 0.06 -0.11 0.12 -0.04 2.70 2.73 2jtrA2 ILE 78 H 0.02 0.18 -0.21 -0.55 8.25 7.68 2jtrA2 ILE 78 HA 0.02 0.01 0.34 -0.75 4.18 3.79 2jtrA2 ILE 78 HB -0.20 0.15 -0.03 -0.04 1.89 1.77 2jtrA2 ILE 78 HG12 0.02 0.10 -0.20 -0.04 1.49 1.37 2jtrA2 ILE 78 HG13 -0.36 -0.08 -0.17 -0.04 1.21 0.55 2jtrA2 ILE 78 HG23 -0.37 -0.08 -0.05 -0.04 0.93 0.39 2jtrA2 ILE 78 HD13 0.16 -0.04 -0.40 -0.04 0.88 0.56 2jtrA2 ALA 79 H -0.01 0.08 0.18 -0.55 8.40 8.10 2jtrA2 ALA 79 HA -0.04 0.15 0.44 -0.75 4.34 4.14 2jtrA2 ALA 79 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2jtrA2 MET 80 H -0.21 -0.10 -0.25 -0.55 8.47 7.36 2jtrA2 MET 80 HA -0.16 0.06 0.35 -0.75 4.52 4.02 2jtrA2 MET 80 HB2 -0.63 -0.07 -0.01 -0.04 2.15 1.39 2jtrA2 MET 80 HB3 -0.46 0.09 0.07 -0.04 2.03 1.69 2jtrA2 MET 80 HG2 -0.32 -0.11 0.02 -0.04 2.63 2.17 2jtrA2 MET 80 HG3 -1.13 -0.01 -0.01 -0.04 2.56 1.37 2jtrA2 MET 80 HE3 -0.14 0.01 0.01 -0.04 2.10 1.94 2jtrA2 PRO 81 HA -0.11 0.12 0.54 -0.51 4.44 4.48 2jtrA2 PRO 81 HB2 -0.12 -0.04 -0.02 -0.04 2.28 2.06 2jtrA2 PRO 81 HB3 -0.09 0.04 0.14 -0.04 2.02 2.07 2jtrA2 PRO 81 HG2 -0.08 0.02 0.08 -0.04 2.03 2.01 2jtrA2 PRO 81 HG3 -0.08 0.07 0.10 -0.04 2.03 2.08 2jtrA2 PRO 81 HD2 -0.17 0.06 0.21 -0.04 3.68 3.74 2jtrA2 PRO 81 HD3 -0.11 0.15 0.21 -0.04 3.65 3.86 2jtrA2 LYS 82 H -0.11 0.21 0.20 -0.55 8.42 8.17 2jtrA2 LYS 82 HA -0.19 0.13 0.88 -0.75 4.32 4.39 2jtrA2 LYS 82 HB2 -0.08 -0.04 -0.05 -0.04 1.87 1.66 2jtrA2 LYS 82 HB3 -0.09 0.02 -0.03 -0.04 1.79 1.65 2jtrA2 LYS 82 HG2 -0.03 -0.07 -0.29 -0.04 1.46 1.03 2jtrA2 LYS 82 HG3 -0.13 0.01 -0.46 -0.04 1.46 0.84 2jtrA2 LYS 82 HD2 -0.10 -0.06 -0.21 -0.04 1.69 1.27 2jtrA2 LYS 82 HD3 -0.06 -0.07 -0.11 -0.04 1.68 1.40 2jtrA2 LYS 82 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2jtrA2 LYS 82 HE3 -0.14 -0.11 -0.18 -0.04 2.99 2.51 2jtrA2 VAL 83 H -0.29 0.75 0.32 -0.55 8.24 8.46 2jtrA2 VAL 83 HA -0.12 0.10 0.65 -0.75 4.13 4.01 2jtrA2 VAL 83 HB -0.14 0.02 0.15 -0.04 2.12 2.11 2jtrA2 VAL 83 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 2jtrA2 VAL 83 HG23 -0.43 0.02 -0.17 -0.04 0.95 0.33 2jtrA2 LYS 84 H -0.09 0.22 0.17 -0.55 8.42 8.16 2jtrA2 LYS 84 HA 0.07 0.33 0.45 -0.75 4.32 4.41 2jtrA2 LYS 84 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.78 2jtrA2 LYS 84 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 2jtrA2 LYS 84 HG2 0.01 -0.03 -0.32 -0.04 1.46 1.08 2jtrA2 LYS 84 HG3 -0.03 -0.08 -0.43 -0.04 1.46 0.89 2jtrA2 LYS 84 HD2 0.00 0.03 -0.00 -0.04 1.69 1.67 2jtrA2 LYS 84 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 2jtrA2 LYS 84 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2jtrA2 LYS 84 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 2jtrA2 GLY 85 H 0.00 0.53 -0.08 -0.55 8.43 8.34 2jtrA2 GLY 85 HA2 -0.08 0.10 0.28 -0.51 4.01 3.80 2jtrA2 GLY 85 HA3 -0.06 0.02 0.25 -0.51 4.01 3.71