============================================================================= 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 0.328 4.963 -2.735 -99.200 -91.000 TRP 4 1.040 -5.822 0.527 -6.937 -99.200 -91.000 TRP6 4 1.020 -6.628 -0.261 -9.056 -99.200 -91.000 TYR 13 0.840 -13.443 10.858 -4.960 -99.200 -91.000 HIS 17 0.900 -14.474 6.010 -4.314 -99.200 -91.000 TYR 47 0.840 -10.569 4.787 -11.184 -99.200 -91.000 TYR 66 0.840 5.645 11.860 -8.340 -99.200 -91.000 HIS 68 0.900 6.381 6.382 -9.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtrA14 ALA 1 HA 0.00 -0.04 0.13 -0.75 4.34 3.68 2jtrA14 ALA 1 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2jtrA14 GLU 2 H -0.08 0.25 0.18 -0.55 8.60 8.40 2jtrA14 GLU 2 HA 0.01 0.25 0.59 -0.75 4.29 4.38 2jtrA14 GLU 2 HB2 0.03 0.09 -0.24 -0.04 2.09 1.93 2jtrA14 GLU 2 HB3 0.08 -0.06 -0.09 -0.04 1.99 1.87 2jtrA14 GLU 2 HG2 -0.06 -0.04 -0.23 -0.04 2.34 1.97 2jtrA14 GLU 2 HG3 -0.16 0.02 -0.02 -0.04 2.34 2.14 2jtrA14 HIS 3 H 0.01 0.30 0.21 -0.55 8.41 8.39 2jtrA14 HIS 3 HA 0.15 0.12 0.62 -0.75 4.63 4.76 2jtrA14 HIS 3 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 2jtrA14 HIS 3 HB3 0.07 -0.02 -0.04 -0.04 3.20 3.17 2jtrA14 HIS 3 HD2 0.06 0.14 -0.31 -0.04 6.97 6.82 2jtrA14 HIS 3 HE1 0.05 0.03 0.04 -0.04 7.75 7.83 2jtrA14 TRP 4 H 0.39 0.29 0.16 -0.55 7.97 8.27 2jtrA14 TRP 4 HA 0.13 0.22 0.90 -0.75 4.62 5.11 2jtrA14 TRP 4 HB2 0.13 0.03 0.05 -0.04 3.23 3.39 2jtrA14 TRP 4 HB3 0.20 -0.04 -0.06 -0.04 3.23 3.29 2jtrA14 TRP 4 HD1 0.05 -0.01 -0.26 -0.04 7.22 6.96 2jtrA14 TRP 4 HE1 0.02 0.02 -0.14 -0.04 10.20 10.06 2jtrA14 TRP 4 HE3 0.15 -0.05 -0.13 -0.04 7.59 7.51 2jtrA14 TRP 4 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.36 2jtrA14 TRP 4 HZ3 -0.08 -0.08 -0.12 -0.04 7.13 6.82 2jtrA14 TRP 4 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.06 2jtrA14 ILE 5 H 0.17 0.67 0.26 -0.55 8.25 8.80 2jtrA14 ILE 5 HA 0.08 0.28 0.92 -0.75 4.18 4.70 2jtrA14 ILE 5 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 2jtrA14 ILE 5 HG12 0.03 0.04 -0.19 -0.04 1.49 1.33 2jtrA14 ILE 5 HG13 0.06 -0.06 -0.38 -0.04 1.21 0.79 2jtrA14 ILE 5 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.58 2jtrA14 ILE 5 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.63 2jtrA14 ASP 6 H -0.01 0.81 0.20 -0.55 8.40 8.85 2jtrA14 ASP 6 HA -0.66 0.10 0.84 -0.75 4.63 4.15 2jtrA14 ASP 6 HB2 -0.09 0.03 0.06 -0.04 2.71 2.68 2jtrA14 ASP 6 HB3 -0.11 0.11 0.10 -0.04 2.70 2.76 2jtrA14 VAL 7 H -0.26 0.64 0.33 -0.55 8.24 8.40 2jtrA14 VAL 7 HA -0.12 0.31 0.55 -0.75 4.13 4.11 2jtrA14 VAL 7 HB -0.08 -0.06 0.10 -0.04 2.12 2.04 2jtrA14 VAL 7 HG13 -0.09 0.10 -0.14 -0.04 0.97 0.80 2jtrA14 VAL 7 HG23 -0.07 -0.02 -0.27 -0.04 0.95 0.55 2jtrA14 ARG 8 H -0.15 0.11 -0.15 -0.55 8.46 7.72 2jtrA14 ARG 8 HA -0.03 -0.06 0.65 -0.75 4.34 4.14 2jtrA14 ARG 8 HB2 0.01 0.09 -0.04 -0.04 1.90 1.92 2jtrA14 ARG 8 HB3 0.03 0.07 -0.00 -0.04 1.80 1.86 2jtrA14 ARG 8 HG2 0.02 -0.07 0.17 -0.04 1.67 1.75 2jtrA14 ARG 8 HG3 -0.04 -0.17 0.16 -0.04 1.67 1.57 2jtrA14 ARG 8 HD2 0.07 0.06 -0.13 -0.04 3.22 3.18 2jtrA14 ARG 8 HD3 0.09 -0.06 -0.12 -0.04 3.22 3.08 2jtrA14 VAL 9 H -0.00 0.06 0.22 -0.55 8.24 7.97 2jtrA14 VAL 9 HA -0.01 0.12 0.56 -0.75 4.13 4.04 2jtrA14 VAL 9 HB 0.00 0.07 0.13 -0.04 2.12 2.28 2jtrA14 VAL 9 HG13 -0.01 0.02 0.13 -0.04 0.97 1.07 2jtrA14 VAL 9 HG23 0.01 -0.03 0.06 -0.04 0.95 0.96 2jtrA14 PRO 10 HA 0.08 0.14 0.13 -0.51 4.44 4.28 2jtrA14 PRO 10 HB2 0.05 0.09 0.01 -0.04 2.28 2.39 2jtrA14 PRO 10 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 2jtrA14 PRO 10 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2jtrA14 PRO 10 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2jtrA14 PRO 10 HD2 0.00 0.08 0.21 -0.04 3.68 3.94 2jtrA14 PRO 10 HD3 -0.01 0.14 0.26 -0.04 3.65 3.99 2jtrA14 GLU 11 H 0.03 0.10 -0.21 -0.55 8.60 7.98 2jtrA14 GLU 11 HA 0.02 0.15 0.43 -0.75 4.29 4.14 2jtrA14 GLU 11 HB2 0.02 -0.06 0.02 -0.04 2.09 2.02 2jtrA14 GLU 11 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 2jtrA14 GLU 11 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2jtrA14 GLU 11 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2jtrA14 GLN 12 H 0.05 0.34 -0.36 -0.55 8.47 7.95 2jtrA14 GLN 12 HA 0.02 0.18 0.67 -0.75 4.36 4.47 2jtrA14 GLN 12 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 2jtrA14 GLN 12 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 2jtrA14 GLN 12 HG2 0.02 0.09 0.00 -0.04 2.40 2.48 2jtrA14 GLN 12 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 2jtrA14 GLN 12 HE21 0.01 0.06 0.00 -0.04 6.97 7.00 2jtrA14 GLN 12 HE22 0.01 0.00 0.03 -0.04 7.69 7.70 2jtrA14 TYR 13 H 0.14 0.33 -0.14 -0.55 8.29 8.07 2jtrA14 TYR 13 HA 0.00 0.02 0.33 -0.75 4.56 4.16 2jtrA14 TYR 13 HB2 -0.06 -0.07 -0.05 -0.04 3.06 2.84 2jtrA14 TYR 13 HB3 -0.05 0.07 0.04 -0.04 2.98 3.00 2jtrA14 TYR 13 HD2 -0.09 -0.01 -0.06 -0.04 7.15 6.95 2jtrA14 TYR 13 HE2 -0.37 0.06 -0.11 -0.04 6.85 6.39 2jtrA14 GLN 14 H -0.05 0.31 -0.34 -0.55 8.47 7.85 2jtrA14 GLN 14 HA -0.58 0.04 0.14 -0.75 4.36 3.20 2jtrA14 GLN 14 HB2 -0.07 0.08 -0.01 -0.04 2.15 2.11 2jtrA14 GLN 14 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.82 2jtrA14 GLN 14 HG2 -0.13 -0.01 -0.02 -0.04 2.40 2.20 2jtrA14 GLN 14 HG3 -0.01 0.05 0.02 -0.04 2.39 2.40 2jtrA14 GLN 14 HE21 0.07 0.37 -0.32 -0.04 6.97 7.06 2jtrA14 GLN 14 HE22 0.03 -0.09 -0.15 -0.04 7.69 7.44 2jtrA14 GLN 15 H -0.06 0.31 -0.65 -0.55 8.47 7.51 2jtrA14 GLN 15 HA -0.04 0.01 0.38 -0.75 4.36 3.96 2jtrA14 GLN 15 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 2jtrA14 GLN 15 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2jtrA14 GLN 15 HG2 -0.01 0.11 0.19 -0.04 2.40 2.65 2jtrA14 GLN 15 HG3 0.00 -0.10 0.08 -0.04 2.39 2.34 2jtrA14 GLN 15 HE21 -0.01 0.53 0.13 -0.04 6.97 7.58 2jtrA14 GLN 15 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.55 2jtrA14 GLU 16 H 0.01 0.36 -0.01 -0.55 8.60 8.42 2jtrA14 GLU 16 HA 0.04 0.23 0.79 -0.75 4.29 4.60 2jtrA14 GLU 16 HB2 0.01 0.04 -0.22 -0.04 2.09 1.89 2jtrA14 GLU 16 HB3 0.04 -0.10 -0.02 -0.04 1.99 1.87 2jtrA14 GLU 16 HG2 0.02 -0.02 -0.21 -0.04 2.34 2.09 2jtrA14 GLU 16 HG3 0.00 0.06 -0.13 -0.04 2.34 2.24 2jtrA14 HIS 17 H 0.09 0.61 0.31 -0.55 8.41 8.89 2jtrA14 HIS 17 HA 0.17 0.04 0.63 -0.75 4.63 4.72 2jtrA14 HIS 17 HB2 0.31 -0.10 0.05 -0.04 3.26 3.49 2jtrA14 HIS 17 HB3 0.06 0.25 -0.25 -0.04 3.20 3.22 2jtrA14 HIS 17 HD2 0.30 0.05 -0.15 -0.04 6.97 7.13 2jtrA14 HIS 17 HE1 0.00 -0.02 -0.12 -0.04 7.75 7.57 2jtrA14 VAL 18 H 0.21 0.09 0.07 -0.55 8.24 8.06 2jtrA14 VAL 18 HA -0.27 0.28 0.76 -0.75 4.13 4.15 2jtrA14 VAL 18 HB -0.12 -0.12 0.11 -0.04 2.12 1.95 2jtrA14 VAL 18 HG13 -0.63 0.07 -0.08 -0.04 0.97 0.28 2jtrA14 VAL 18 HG23 -0.44 0.02 -0.06 -0.04 0.95 0.43 2jtrA14 GLN 19 H -0.35 0.17 0.17 -0.55 8.47 7.91 2jtrA14 GLN 19 HA -0.49 -0.01 0.31 -0.75 4.36 3.43 2jtrA14 GLN 19 HB2 -0.10 0.01 -0.02 -0.04 2.15 2.01 2jtrA14 GLN 19 HB3 -0.19 0.01 0.04 -0.04 2.02 1.83 2jtrA14 GLN 19 HG2 -0.15 0.02 -0.10 -0.04 2.40 2.13 2jtrA14 GLN 19 HG3 -0.11 0.01 -0.07 -0.04 2.39 2.18 2jtrA14 GLN 19 HE21 -0.26 -0.04 -0.05 -0.04 6.97 6.58 2jtrA14 GLN 19 HE22 -0.24 0.46 -0.11 -0.04 7.69 7.75 2jtrA14 GLY 20 H 0.14 0.13 0.10 -0.55 8.43 8.25 2jtrA14 GLY 20 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 2jtrA14 GLY 20 HA3 0.02 0.13 0.52 -0.51 4.01 4.17 2jtrA14 ALA 21 H 0.16 0.40 -0.35 -0.55 8.40 8.07 2jtrA14 ALA 21 HA 0.30 0.15 0.63 -0.75 4.34 4.66 2jtrA14 ALA 21 HB3 0.42 -0.05 -0.06 -0.04 1.41 1.68 2jtrA14 ILE 22 H 0.17 0.44 0.40 -0.55 8.25 8.70 2jtrA14 ILE 22 HA 0.01 0.08 0.65 -0.75 4.18 4.17 2jtrA14 ILE 22 HB 0.07 0.07 0.14 -0.04 1.89 2.13 2jtrA14 ILE 22 HG12 -0.07 0.00 -0.19 -0.04 1.49 1.20 2jtrA14 ILE 22 HG13 -0.03 -0.03 0.08 -0.04 1.21 1.19 2jtrA14 ILE 22 HG23 0.06 0.04 0.03 -0.04 0.93 1.02 2jtrA14 ILE 22 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2jtrA14 ASN 23 H -0.27 0.20 0.12 -0.55 8.53 8.03 2jtrA14 ASN 23 HA -0.34 0.29 0.97 -0.75 4.76 4.93 2jtrA14 ASN 23 HB2 -1.89 0.01 -0.05 -0.04 2.88 0.91 2jtrA14 ASN 23 HB3 -1.00 -0.01 0.12 -0.04 2.79 1.85 2jtrA14 ASN 23 HD21 -0.27 0.37 -0.06 -0.04 7.03 7.03 2jtrA14 ASN 23 HD22 -0.14 0.19 -0.22 -0.04 7.74 7.52 2jtrA14 ILE 24 H -0.17 0.56 -0.04 -0.55 8.25 8.04 2jtrA14 ILE 24 HA -0.12 0.14 0.65 -0.75 4.18 4.10 2jtrA14 ILE 24 HB -0.10 -0.02 -0.00 -0.04 1.89 1.72 2jtrA14 ILE 24 HG12 -0.09 0.12 -0.24 -0.04 1.49 1.24 2jtrA14 ILE 24 HG13 -0.09 -0.09 -0.58 -0.04 1.21 0.40 2jtrA14 ILE 24 HG23 -0.10 -0.01 -0.26 -0.04 0.93 0.53 2jtrA14 ILE 24 HD13 -0.09 0.01 -0.20 -0.04 0.88 0.56 2jtrA14 PRO 25 HA -0.08 0.24 0.24 -0.51 4.44 4.33 2jtrA14 PRO 25 HB2 -0.05 -0.16 -0.02 -0.04 2.28 2.01 2jtrA14 PRO 25 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.92 2jtrA14 PRO 25 HG2 -0.05 0.01 0.07 -0.04 2.03 2.02 2jtrA14 PRO 25 HG3 -0.07 0.15 0.01 -0.04 2.03 2.08 2jtrA14 PRO 25 HD2 -0.09 0.08 0.08 -0.04 3.68 3.72 2jtrA14 PRO 25 HD3 -0.15 0.19 -0.30 -0.04 3.65 3.35 2jtrA14 LEU 26 H -0.05 0.35 0.18 -0.55 8.37 8.30 2jtrA14 LEU 26 HA -0.06 0.13 0.30 -0.75 4.35 3.97 2jtrA14 LEU 26 HB2 -0.04 0.05 0.21 -0.04 1.64 1.82 2jtrA14 LEU 26 HB3 -0.03 -0.09 0.16 -0.04 1.64 1.64 2jtrA14 LEU 26 HG -0.03 0.04 -0.23 -0.04 1.64 1.37 2jtrA14 LEU 26 HD13 -0.04 0.04 -0.10 -0.04 0.93 0.80 2jtrA14 LEU 26 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2jtrA14 LYS 27 H -0.04 0.03 -0.22 -0.55 8.42 7.65 2jtrA14 LYS 27 HA -0.03 0.11 0.44 -0.75 4.32 4.09 2jtrA14 LYS 27 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.79 2jtrA14 LYS 27 HB3 -0.02 0.07 -0.00 -0.04 1.79 1.79 2jtrA14 LYS 27 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 2jtrA14 LYS 27 HG3 -0.02 -0.10 0.04 -0.04 1.46 1.34 2jtrA14 LYS 27 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 2jtrA14 LYS 27 HD3 -0.01 0.06 0.00 -0.04 1.68 1.69 2jtrA14 LYS 27 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 2jtrA14 LYS 27 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 2jtrA14 GLU 28 H -0.05 0.22 -0.27 -0.55 8.60 7.96 2jtrA14 GLU 28 HA -0.04 0.08 0.34 -0.75 4.29 3.91 2jtrA14 GLU 28 HB2 -0.07 0.11 -0.01 -0.04 2.09 2.08 2jtrA14 GLU 28 HB3 -0.06 0.02 0.04 -0.04 1.99 1.94 2jtrA14 GLU 28 HG2 -0.04 -0.13 -0.01 -0.04 2.34 2.12 2jtrA14 GLU 28 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 2jtrA14 VAL 29 H -0.07 0.43 -0.37 -0.55 8.24 7.68 2jtrA14 VAL 29 HA -0.11 -0.02 0.34 -0.75 4.13 3.58 2jtrA14 VAL 29 HB -0.08 0.18 0.10 -0.04 2.12 2.28 2jtrA14 VAL 29 HG13 -0.14 0.00 -0.07 -0.04 0.97 0.72 2jtrA14 VAL 29 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.69 2jtrA14 LYS 30 H -0.06 0.30 -0.31 -0.55 8.42 7.80 2jtrA14 LYS 30 HA -0.06 0.06 0.23 -0.75 4.32 3.79 2jtrA14 LYS 30 HB2 -0.03 0.12 0.06 -0.04 1.87 1.97 2jtrA14 LYS 30 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.81 2jtrA14 LYS 30 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.41 2jtrA14 LYS 30 HG3 -0.04 0.04 0.08 -0.04 1.46 1.49 2jtrA14 LYS 30 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 2jtrA14 LYS 30 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2jtrA14 LYS 30 HE2 -0.03 0.00 0.10 -0.04 2.99 3.03 2jtrA14 LYS 30 HE3 -0.02 0.05 0.06 -0.04 2.99 3.04 2jtrA14 GLU 31 H -0.05 0.35 -0.55 -0.55 8.60 7.80 2jtrA14 GLU 31 HA -0.03 0.17 0.82 -0.75 4.29 4.49 2jtrA14 GLU 31 HB2 -0.03 -0.03 -0.06 -0.04 2.09 1.93 2jtrA14 GLU 31 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 2jtrA14 GLU 31 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 2jtrA14 GLU 31 HG3 -0.02 0.02 0.08 -0.04 2.34 2.39 2jtrA14 ARG 32 H -0.07 0.36 0.13 -0.55 8.46 8.33 2jtrA14 ARG 32 HA -0.04 0.16 0.82 -0.75 4.34 4.52 2jtrA14 ARG 32 HB2 -0.05 -0.01 -0.16 -0.04 1.90 1.64 2jtrA14 ARG 32 HB3 -0.07 0.03 -0.04 -0.04 1.80 1.67 2jtrA14 ARG 32 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.53 2jtrA14 ARG 32 HG3 -0.04 0.00 0.07 -0.04 1.67 1.66 2jtrA14 ARG 32 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 2jtrA14 ARG 32 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2jtrA14 ILE 33 H -0.13 0.52 0.21 -0.55 8.25 8.30 2jtrA14 ILE 33 HA -0.16 0.03 0.37 -0.75 4.18 3.66 2jtrA14 ILE 33 HB -0.25 -0.07 0.13 -0.04 1.89 1.66 2jtrA14 ILE 33 HG12 -0.67 -0.00 -0.05 -0.04 1.49 0.73 2jtrA14 ILE 33 HG13 -0.77 0.13 -0.13 -0.04 1.21 0.41 2jtrA14 ILE 33 HG23 -0.43 0.03 -0.01 -0.04 0.93 0.48 2jtrA14 ILE 33 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.59 2jtrA14 ALA 34 H -0.10 0.10 -0.26 -0.55 8.40 7.60 2jtrA14 ALA 34 HA 0.12 0.26 0.22 -0.75 4.34 4.18 2jtrA14 ALA 34 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 2jtrA14 THR 35 H -0.03 0.06 -0.44 -0.55 8.28 7.32 2jtrA14 THR 35 HA 0.01 0.05 0.40 -0.75 4.39 4.09 2jtrA14 THR 35 HB -0.02 0.08 0.10 -0.04 4.32 4.43 2jtrA14 THR 35 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 2jtrA14 ALA 36 H -0.04 0.46 -0.12 -0.55 8.40 8.15 2jtrA14 ALA 36 HA -0.00 -0.01 0.36 -0.75 4.34 3.94 2jtrA14 ALA 36 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.32 2jtrA14 VAL 37 H -0.03 0.63 -0.21 -0.55 8.24 8.08 2jtrA14 VAL 37 HA -0.05 0.07 0.79 -0.75 4.13 4.19 2jtrA14 VAL 37 HB 0.08 0.02 0.08 -0.04 2.12 2.25 2jtrA14 VAL 37 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.82 2jtrA14 VAL 37 HG23 -0.35 -0.02 -0.25 -0.04 0.95 0.29 2jtrA14 PRO 38 HA 0.09 0.14 0.61 -0.51 4.44 4.78 2jtrA14 PRO 38 HB2 0.02 -0.07 -0.00 -0.04 2.28 2.19 2jtrA14 PRO 38 HB3 0.03 0.11 0.10 -0.04 2.02 2.23 2jtrA14 PRO 38 HG2 0.03 -0.08 0.04 -0.04 2.03 1.99 2jtrA14 PRO 38 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2jtrA14 PRO 38 HD2 0.04 0.04 0.15 -0.04 3.68 3.86 2jtrA14 PRO 38 HD3 0.03 0.30 -0.21 -0.04 3.65 3.73 2jtrA14 ASP 39 H 0.02 0.07 -0.13 -0.55 8.40 7.81 2jtrA14 ASP 39 HA -0.06 0.06 0.55 -0.75 4.63 4.42 2jtrA14 ASP 39 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 2jtrA14 ASP 39 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 2jtrA14 LYS 40 H -0.21 0.09 0.05 -0.55 8.42 7.80 2jtrA14 LYS 40 HA -0.57 0.25 0.76 -0.75 4.32 4.00 2jtrA14 LYS 40 HB2 -0.25 -0.05 0.08 -0.04 1.87 1.60 2jtrA14 LYS 40 HB3 -0.37 0.08 0.13 -0.04 1.79 1.59 2jtrA14 LYS 40 HG2 -0.84 0.13 -0.28 -0.04 1.46 0.43 2jtrA14 LYS 40 HG3 -0.24 0.05 -0.38 -0.04 1.46 0.84 2jtrA14 LYS 40 HD2 -0.20 0.01 -0.06 -0.04 1.69 1.40 2jtrA14 LYS 40 HD3 -0.19 -0.07 -0.03 -0.04 1.68 1.35 2jtrA14 LYS 40 HE2 -0.34 0.02 -0.14 -0.04 2.99 2.50 2jtrA14 LYS 40 HE3 -1.05 -0.02 -0.17 -0.04 2.99 1.71 2jtrA14 ASN 41 H -0.47 -0.08 -0.06 -0.55 8.53 7.38 2jtrA14 ASN 41 HA -0.32 0.16 0.69 -0.75 4.76 4.54 2jtrA14 ASN 41 HB2 -0.16 0.05 -0.11 -0.04 2.88 2.62 2jtrA14 ASN 41 HB3 -0.14 -0.07 0.00 -0.04 2.79 2.53 2jtrA14 ASN 41 HD21 -0.05 -0.02 -0.15 -0.04 7.03 6.76 2jtrA14 ASN 41 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 2jtrA14 ASP 42 H -0.18 -0.15 0.04 -0.55 8.40 7.56 2jtrA14 ASP 42 HA 0.01 0.07 0.37 -0.75 4.63 4.32 2jtrA14 ASP 42 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 2jtrA14 ASP 42 HB3 0.09 -0.02 -0.06 -0.04 2.70 2.68 2jtrA14 THR 43 H 0.06 0.17 0.10 -0.55 8.28 8.05 2jtrA14 THR 43 HA 0.08 0.13 0.36 -0.75 4.39 4.20 2jtrA14 THR 43 HB 0.01 0.13 0.21 -0.04 4.32 4.62 2jtrA14 THR 43 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.04 2jtrA14 VAL 44 H 0.03 0.47 0.34 -0.55 8.24 8.53 2jtrA14 VAL 44 HA 0.03 0.06 0.85 -0.75 4.13 4.32 2jtrA14 VAL 44 HB -0.06 0.06 0.01 -0.04 2.12 2.09 2jtrA14 VAL 44 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 2jtrA14 VAL 44 HG23 0.13 0.06 -0.29 -0.04 0.95 0.82 2jtrA14 LYS 45 H -0.18 0.59 0.32 -0.55 8.42 8.59 2jtrA14 LYS 45 HA -0.20 0.28 1.08 -0.75 4.32 4.72 2jtrA14 LYS 45 HB2 -1.05 0.07 0.21 -0.04 1.87 1.06 2jtrA14 LYS 45 HB3 -0.66 -0.10 0.04 -0.04 1.79 1.03 2jtrA14 LYS 45 HG2 -0.36 0.03 -0.03 -0.04 1.46 1.06 2jtrA14 LYS 45 HG3 -0.41 -0.01 -0.29 -0.04 1.46 0.71 2jtrA14 LYS 45 HD2 -1.21 0.01 -0.07 -0.04 1.69 0.37 2jtrA14 LYS 45 HD3 -1.15 -0.06 -0.04 -0.04 1.68 0.38 2jtrA14 LYS 45 HE2 -0.22 -0.00 -0.06 -0.04 2.99 2.67 2jtrA14 LYS 45 HE3 -0.23 0.04 -0.08 -0.04 2.99 2.67 2jtrA14 VAL 46 H -0.07 0.63 0.44 -0.55 8.24 8.70 2jtrA14 VAL 46 HA 0.04 0.37 1.06 -0.75 4.13 4.85 2jtrA14 VAL 46 HB -0.03 -0.08 0.05 -0.04 2.12 2.02 2jtrA14 VAL 46 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 2jtrA14 VAL 46 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 2jtrA14 TYR 47 H -0.01 0.57 0.41 -0.55 8.29 8.71 2jtrA14 TYR 47 HA 0.06 0.19 0.62 -0.75 4.56 4.68 2jtrA14 TYR 47 HB2 0.13 -0.01 -0.12 -0.04 3.06 3.02 2jtrA14 TYR 47 HB3 0.20 0.05 -0.23 -0.04 2.98 2.95 2jtrA14 TYR 47 HD2 0.25 -0.03 -0.15 -0.04 7.15 7.17 2jtrA14 TYR 47 HE2 0.18 0.05 -0.08 -0.04 6.85 6.96 2jtrA14 CYS 48 H 0.22 0.31 0.29 -0.55 8.50 8.77 2jtrA14 CYS 48 HA -0.17 0.16 0.43 -0.75 4.58 4.23 2jtrA14 CYS 48 HB2 -0.03 -0.04 0.14 -0.04 2.97 3.00 2jtrA14 CYS 48 HB3 -0.08 0.16 -0.20 -0.04 2.97 2.80 2jtrA14 ASN 49 H 0.03 0.20 0.21 -0.55 8.53 8.42 2jtrA14 ASN 49 HA 0.09 0.09 0.95 -0.75 4.76 5.14 2jtrA14 ASN 49 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 2jtrA14 ASN 49 HB3 0.03 -0.02 0.20 -0.04 2.79 2.97 2jtrA14 ASN 49 HD21 0.06 -0.01 0.11 -0.04 7.03 7.16 2jtrA14 ASN 49 HD22 0.04 0.09 0.05 -0.04 7.74 7.88 2jtrA14 ALA 50 H 0.06 0.20 0.19 -0.55 8.40 8.30 2jtrA14 ALA 50 HA 0.04 0.12 0.33 -0.75 4.34 4.08 2jtrA14 ALA 50 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 2jtrA14 GLY 51 H 0.06 -0.00 -0.73 -0.55 8.43 7.22 2jtrA14 GLY 51 HA2 0.06 0.04 0.21 -0.51 4.01 3.80 2jtrA14 GLY 51 HA3 0.04 0.21 0.16 -0.51 4.01 3.91 2jtrA14 ARG 52 H 0.02 0.31 -0.74 -0.55 8.46 7.50 2jtrA14 ARG 52 HA 0.01 0.10 0.35 -0.75 4.34 4.04 2jtrA14 ARG 52 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 2jtrA14 ARG 52 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 2jtrA14 ARG 52 HG2 0.01 0.07 0.08 -0.04 1.67 1.80 2jtrA14 ARG 52 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 2jtrA14 ARG 52 HD2 0.01 -0.02 0.04 -0.04 3.22 3.20 2jtrA14 ARG 52 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2jtrA14 GLN 53 H 0.00 0.12 -0.11 -0.55 8.47 7.94 2jtrA14 GLN 53 HA -0.02 0.12 0.41 -0.75 4.36 4.12 2jtrA14 GLN 53 HB2 -0.03 -0.10 -0.11 -0.04 2.15 1.86 2jtrA14 GLN 53 HB3 -0.03 0.12 0.12 -0.04 2.02 2.19 2jtrA14 GLN 53 HG2 -0.02 0.01 0.15 -0.04 2.40 2.50 2jtrA14 GLN 53 HG3 -0.01 0.05 0.07 -0.04 2.39 2.46 2jtrA14 GLN 53 HE21 0.00 -0.00 0.08 -0.04 6.97 7.01 2jtrA14 GLN 53 HE22 0.01 0.32 0.17 -0.04 7.69 8.15 2jtrA14 SER 54 H 0.00 0.03 -0.59 -0.55 8.46 7.35 2jtrA14 SER 54 HA -0.02 0.10 0.38 -0.75 4.49 4.20 2jtrA14 SER 54 HB2 0.02 0.16 0.05 -0.04 3.95 4.14 2jtrA14 SER 54 HB3 0.01 0.09 -0.10 -0.04 3.93 3.89 2jtrA14 GLY 55 H 0.00 0.56 0.03 -0.55 8.43 8.48 2jtrA14 GLY 55 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 2jtrA14 GLY 55 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2jtrA14 GLN 56 H -0.01 0.58 -0.05 -0.55 8.47 8.44 2jtrA14 GLN 56 HA -0.01 0.03 0.34 -0.75 4.36 3.97 2jtrA14 GLN 56 HB2 -0.02 0.05 0.17 -0.04 2.15 2.31 2jtrA14 GLN 56 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.96 2jtrA14 GLN 56 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 2jtrA14 GLN 56 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 2jtrA14 GLN 56 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 2jtrA14 GLN 56 HE22 -0.01 0.02 0.00 -0.04 7.69 7.67 2jtrA14 ALA 57 H -0.03 0.43 -0.28 -0.55 8.40 7.98 2jtrA14 ALA 57 HA -0.05 0.02 0.50 -0.75 4.34 4.06 2jtrA14 ALA 57 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.43 2jtrA14 LYS 58 H -0.03 0.63 -0.10 -0.55 8.42 8.37 2jtrA14 LYS 58 HA -0.04 0.04 0.37 -0.75 4.32 3.94 2jtrA14 LYS 58 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.81 2jtrA14 LYS 58 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 2jtrA14 LYS 58 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.28 2jtrA14 LYS 58 HG3 -0.04 0.06 0.01 -0.04 1.46 1.45 2jtrA14 LYS 58 HD2 -0.03 -0.10 -0.04 -0.04 1.69 1.48 2jtrA14 LYS 58 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.55 2jtrA14 LYS 58 HE2 -0.03 0.33 0.13 -0.04 2.99 3.38 2jtrA14 LYS 58 HE3 -0.02 -0.07 0.10 -0.04 2.99 2.96 2jtrA14 GLU 59 H -0.02 0.54 -0.23 -0.55 8.60 8.34 2jtrA14 GLU 59 HA -0.01 0.02 0.38 -0.75 4.29 3.93 2jtrA14 GLU 59 HB2 -0.01 0.12 0.17 -0.04 2.09 2.32 2jtrA14 GLU 59 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2jtrA14 GLU 59 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2jtrA14 GLU 59 HG3 -0.01 0.12 -0.01 -0.04 2.34 2.41 2jtrA14 ILE 60 H -0.02 0.43 -0.05 -0.55 8.25 8.06 2jtrA14 ILE 60 HA -0.01 0.04 0.44 -0.75 4.18 3.90 2jtrA14 ILE 60 HB -0.02 -0.02 0.06 -0.04 1.89 1.86 2jtrA14 ILE 60 HG12 -0.04 0.15 0.24 -0.04 1.49 1.80 2jtrA14 ILE 60 HG13 -0.05 0.02 -0.05 -0.04 1.21 1.08 2jtrA14 ILE 60 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 2jtrA14 ILE 60 HD13 -0.05 -0.04 0.02 -0.04 0.88 0.77 2jtrA14 LEU 61 H -0.03 0.62 -0.15 -0.55 8.37 8.26 2jtrA14 LEU 61 HA 0.00 -0.02 0.23 -0.75 4.35 3.82 2jtrA14 LEU 61 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 2jtrA14 LEU 61 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.67 2jtrA14 LEU 61 HG -0.10 0.02 0.02 -0.04 1.64 1.54 2jtrA14 LEU 61 HD13 -0.12 -0.03 -0.19 -0.04 0.93 0.55 2jtrA14 LEU 61 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.47 2jtrA14 SER 62 H -0.00 0.69 -0.19 -0.55 8.46 8.42 2jtrA14 SER 62 HA 0.02 -0.01 0.10 -0.75 4.49 3.84 2jtrA14 SER 62 HB2 0.00 0.06 0.10 -0.04 3.95 4.08 2jtrA14 SER 62 HB3 0.00 -0.07 0.04 -0.04 3.93 3.86 2jtrA14 GLU 63 H 0.01 0.37 -0.28 -0.55 8.60 8.16 2jtrA14 GLU 63 HA 0.01 0.03 0.46 -0.75 4.29 4.04 2jtrA14 GLU 63 HB2 0.01 0.13 0.17 -0.04 2.09 2.35 2jtrA14 GLU 63 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2jtrA14 GLU 63 HG2 0.00 0.12 0.08 -0.04 2.34 2.50 2jtrA14 GLU 63 HG3 0.00 -0.06 0.03 -0.04 2.34 2.26 2jtrA14 MET 64 H 0.05 0.49 -0.18 -0.55 8.47 8.28 2jtrA14 MET 64 HA 0.07 0.04 0.50 -0.75 4.52 4.37 2jtrA14 MET 64 HB2 0.14 0.04 0.08 -0.04 2.15 2.37 2jtrA14 MET 64 HB3 0.20 -0.04 0.11 -0.04 2.03 2.26 2jtrA14 MET 64 HG2 0.04 -0.03 0.00 -0.04 2.63 2.60 2jtrA14 MET 64 HG3 0.03 0.09 0.00 -0.04 2.56 2.63 2jtrA14 MET 64 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.94 2jtrA14 GLY 65 H 0.06 0.32 -0.77 -0.55 8.43 7.49 2jtrA14 GLY 65 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 2jtrA14 GLY 65 HA3 -0.01 0.06 0.48 -0.51 4.01 4.04 2jtrA14 TYR 66 H 0.20 0.51 -0.37 -0.55 8.29 8.08 2jtrA14 TYR 66 HA 0.11 0.11 0.55 -0.75 4.56 4.58 2jtrA14 TYR 66 HB2 -0.06 0.01 0.04 -0.04 3.06 3.00 2jtrA14 TYR 66 HB3 -0.21 -0.07 0.01 -0.04 2.98 2.67 2jtrA14 TYR 66 HD2 0.00 -0.00 -0.13 -0.04 7.15 6.98 2jtrA14 TYR 66 HE2 0.04 0.09 -0.05 -0.04 6.85 6.89 2jtrA14 THR 67 H 0.07 0.60 -0.59 -0.55 8.28 7.81 2jtrA14 THR 67 HA -0.01 0.04 0.36 -0.75 4.39 4.03 2jtrA14 THR 67 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2jtrA14 THR 67 HG23 0.06 0.05 0.01 -0.04 1.22 1.30 2jtrA14 HIS 68 H 0.02 0.12 -0.39 -0.55 8.41 7.61 2jtrA14 HIS 68 HA -0.01 0.05 0.23 -0.75 4.63 4.15 2jtrA14 HIS 68 HB2 -0.01 0.12 -0.10 -0.04 3.26 3.23 2jtrA14 HIS 68 HB3 -0.03 -0.00 -0.04 -0.04 3.20 3.09 2jtrA14 HIS 68 HD2 -0.09 0.06 -0.04 -0.04 6.97 6.85 2jtrA14 HIS 68 HE1 0.11 0.05 -0.18 -0.04 7.75 7.69 2jtrA14 VAL 69 H -0.12 0.58 -0.59 -0.55 8.24 7.56 2jtrA14 VAL 69 HA -0.12 0.26 0.82 -0.75 4.13 4.33 2jtrA14 VAL 69 HB -0.12 0.08 -0.07 -0.04 2.12 1.97 2jtrA14 VAL 69 HG13 -0.09 -0.05 -0.24 -0.04 0.97 0.55 2jtrA14 VAL 69 HG23 -0.29 -0.04 -0.31 -0.04 0.95 0.27 2jtrA14 GLU 70 H -0.09 0.47 0.32 -0.55 8.60 8.75 2jtrA14 GLU 70 HA -0.04 0.13 0.83 -0.75 4.29 4.45 2jtrA14 GLU 70 HB2 -0.05 0.08 -0.17 -0.04 2.09 1.92 2jtrA14 GLU 70 HB3 -0.09 0.00 0.04 -0.04 1.99 1.90 2jtrA14 GLU 70 HG2 -0.05 0.04 -0.24 -0.04 2.34 2.05 2jtrA14 GLU 70 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.31 2jtrA14 ASN 71 H -0.02 0.20 0.14 -0.55 8.53 8.29 2jtrA14 ASN 71 HA -0.00 0.21 0.93 -0.75 4.76 5.15 2jtrA14 ASN 71 HB2 0.00 -0.00 0.02 -0.04 2.88 2.86 2jtrA14 ASN 71 HB3 0.01 0.03 0.17 -0.04 2.79 2.95 2jtrA14 ASN 71 HD21 0.07 0.39 0.22 -0.04 7.03 7.68 2jtrA14 ASN 71 HD22 0.10 0.32 0.26 -0.04 7.74 8.37 2jtrA14 ALA 72 H 0.02 0.52 0.34 -0.55 8.40 8.73 2jtrA14 ALA 72 HA -0.02 0.12 0.46 -0.75 4.34 4.14 2jtrA14 ALA 72 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.38 2jtrA14 GLY 73 H 0.12 0.20 0.00 -0.55 8.43 8.21 2jtrA14 GLY 73 HA2 0.07 0.07 0.24 -0.51 4.01 3.87 2jtrA14 GLY 73 HA3 0.08 0.15 0.60 -0.51 4.01 4.33 2jtrA14 GLY 74 H 0.08 0.30 0.19 -0.55 8.43 8.46 2jtrA14 GLY 74 HA2 0.28 0.05 0.82 -0.51 4.01 4.65 2jtrA14 GLY 74 HA3 0.13 -0.09 0.42 -0.51 4.01 3.96 2jtrA14 LEU 75 H 0.26 0.47 0.30 -0.55 8.37 8.85 2jtrA14 LEU 75 HA 0.00 0.10 0.21 -0.75 4.35 3.91 2jtrA14 LEU 75 HB2 0.29 -0.03 0.08 -0.04 1.64 1.94 2jtrA14 LEU 75 HB3 0.12 -0.12 0.16 -0.04 1.64 1.76 2jtrA14 LEU 75 HG 0.13 0.05 -0.04 -0.04 1.64 1.74 2jtrA14 LEU 75 HD13 0.04 0.02 -0.26 -0.04 0.93 0.69 2jtrA14 LEU 75 HD23 0.14 0.01 -0.12 -0.04 0.89 0.88 2jtrA14 LYS 76 H 0.05 -0.06 -0.06 -0.55 8.42 7.80 2jtrA14 LYS 76 HA 0.00 0.19 0.38 -0.75 4.32 4.14 2jtrA14 LYS 76 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 2jtrA14 LYS 76 HB3 0.03 -0.09 0.05 -0.04 1.79 1.73 2jtrA14 LYS 76 HG2 0.01 0.06 -0.13 -0.04 1.46 1.36 2jtrA14 LYS 76 HG3 0.01 0.06 0.03 -0.04 1.46 1.51 2jtrA14 LYS 76 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.59 2jtrA14 LYS 76 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2jtrA14 LYS 76 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 2jtrA14 LYS 76 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 2jtrA14 ASP 77 H 0.03 -0.10 -0.21 -0.55 8.40 7.58 2jtrA14 ASP 77 HA 0.01 0.09 0.34 -0.75 4.63 4.32 2jtrA14 ASP 77 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 2jtrA14 ASP 77 HB3 0.04 -0.23 0.16 -0.04 2.70 2.64 2jtrA14 ILE 78 H -0.01 0.38 -0.12 -0.55 8.25 7.96 2jtrA14 ILE 78 HA 0.02 0.00 0.41 -0.75 4.18 3.86 2jtrA14 ILE 78 HB -0.14 0.12 -0.02 -0.04 1.89 1.80 2jtrA14 ILE 78 HG12 0.12 0.13 -0.19 -0.04 1.49 1.51 2jtrA14 ILE 78 HG13 0.04 -0.18 -0.11 -0.04 1.21 0.93 2jtrA14 ILE 78 HG23 -0.12 -0.00 -0.13 -0.04 0.93 0.64 2jtrA14 ILE 78 HD13 0.01 -0.05 -0.36 -0.04 0.88 0.43 2jtrA14 ALA 79 H 0.00 0.08 0.18 -0.55 8.40 8.12 2jtrA14 ALA 79 HA -0.03 0.17 0.37 -0.75 4.34 4.08 2jtrA14 ALA 79 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 2jtrA14 MET 80 H -0.12 -0.09 -0.34 -0.55 8.47 7.38 2jtrA14 MET 80 HA -0.15 0.04 0.40 -0.75 4.52 4.05 2jtrA14 MET 80 HB2 -0.38 -0.04 -0.04 -0.04 2.15 1.65 2jtrA14 MET 80 HB3 -0.39 0.09 0.04 -0.04 2.03 1.73 2jtrA14 MET 80 HG2 -0.19 -0.12 -0.00 -0.04 2.63 2.28 2jtrA14 MET 80 HG3 -0.93 -0.02 -0.03 -0.04 2.56 1.54 2jtrA14 MET 80 HE3 -0.38 0.01 -0.02 -0.04 2.10 1.68 2jtrA14 PRO 81 HA -0.10 0.10 0.53 -0.51 4.44 4.46 2jtrA14 PRO 81 HB2 -0.13 -0.02 -0.04 -0.04 2.28 2.05 2jtrA14 PRO 81 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 2jtrA14 PRO 81 HG2 -0.10 0.01 0.07 -0.04 2.03 1.97 2jtrA14 PRO 81 HG3 -0.08 0.06 0.10 -0.04 2.03 2.07 2jtrA14 PRO 81 HD2 -0.18 0.06 0.19 -0.04 3.68 3.71 2jtrA14 PRO 81 HD3 -0.12 0.14 0.21 -0.04 3.65 3.85 2jtrA14 LYS 82 H -0.10 0.23 0.21 -0.55 8.42 8.21 2jtrA14 LYS 82 HA -0.18 0.08 0.83 -0.75 4.32 4.29 2jtrA14 LYS 82 HB2 -0.06 -0.03 -0.12 -0.04 1.87 1.62 2jtrA14 LYS 82 HB3 -0.06 0.02 -0.06 -0.04 1.79 1.65 2jtrA14 LYS 82 HG2 -0.05 -0.10 -0.29 -0.04 1.46 0.98 2jtrA14 LYS 82 HG3 -0.14 0.07 -0.42 -0.04 1.46 0.93 2jtrA14 LYS 82 HD2 -0.10 -0.05 -0.29 -0.04 1.69 1.22 2jtrA14 LYS 82 HD3 -0.05 -0.08 -0.15 -0.04 1.68 1.36 2jtrA14 LYS 82 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.78 2jtrA14 LYS 82 HE3 -0.16 -0.11 -0.17 -0.04 2.99 2.51 2jtrA14 VAL 83 H -0.15 0.63 0.39 -0.55 8.24 8.56 2jtrA14 VAL 83 HA -0.05 0.15 0.79 -0.75 4.13 4.27 2jtrA14 VAL 83 HB -0.02 0.05 0.11 -0.04 2.12 2.22 2jtrA14 VAL 83 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.78 2jtrA14 VAL 83 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.80 2jtrA14 LYS 84 H -0.01 0.23 0.22 -0.55 8.42 8.30 2jtrA14 LYS 84 HA 0.00 0.22 0.99 -0.75 4.32 4.78 2jtrA14 LYS 84 HB2 -0.01 -0.05 -0.21 -0.04 1.87 1.56 2jtrA14 LYS 84 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 2jtrA14 LYS 84 HG2 -0.01 0.09 0.01 -0.04 1.46 1.52 2jtrA14 LYS 84 HG3 -0.00 0.11 0.13 -0.04 1.46 1.66 2jtrA14 LYS 84 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2jtrA14 LYS 84 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 2jtrA14 LYS 84 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2jtrA14 LYS 84 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2jtrA14 GLY 85 H -0.02 0.67 0.25 -0.55 8.43 8.79 2jtrA14 GLY 85 HA2 -0.01 0.05 0.33 -0.51 4.01 3.86 2jtrA14 GLY 85 HA3 -0.02 0.07 0.23 -0.51 4.01 3.77