============================================================================= 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 -1.094 4.831 -1.747 -99.200 -91.000 TRP 4 1.040 -5.648 0.167 -7.153 -99.200 -91.000 TRP6 4 1.020 -6.544 -0.692 -9.206 -99.200 -91.000 TYR 13 0.840 -13.529 11.207 -5.581 -99.200 -91.000 HIS 17 0.900 -14.090 6.118 -5.095 -99.200 -91.000 TYR 47 0.840 -10.006 4.747 -10.686 -99.200 -91.000 TYR 66 0.840 5.157 11.117 -8.581 -99.200 -91.000 HIS 68 0.900 8.545 2.761 -10.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtrA12 ALA 1 HA -0.04 -0.03 0.15 -0.75 4.34 3.65 2jtrA12 ALA 1 HB3 -0.08 -0.00 0.11 -0.04 1.41 1.40 2jtrA12 GLU 2 H -0.15 0.25 0.19 -0.55 8.60 8.34 2jtrA12 GLU 2 HA -0.08 0.25 0.75 -0.75 4.29 4.46 2jtrA12 GLU 2 HB2 -0.10 -0.02 -0.01 -0.04 2.09 1.91 2jtrA12 GLU 2 HB3 -0.04 0.04 -0.15 -0.04 1.99 1.79 2jtrA12 GLU 2 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.24 2jtrA12 GLU 2 HG3 0.14 0.00 -0.27 -0.04 2.34 2.16 2jtrA12 HIS 3 H -0.01 0.52 0.25 -0.55 8.41 8.63 2jtrA12 HIS 3 HA 0.16 0.10 0.63 -0.75 4.63 4.77 2jtrA12 HIS 3 HB2 0.01 0.03 0.01 -0.04 3.26 3.27 2jtrA12 HIS 3 HB3 0.06 -0.03 -0.07 -0.04 3.20 3.12 2jtrA12 HIS 3 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.82 2jtrA12 HIS 3 HE1 0.04 -0.07 0.02 -0.04 7.75 7.70 2jtrA12 TRP 4 H 0.50 0.25 0.16 -0.55 7.97 8.33 2jtrA12 TRP 4 HA 0.14 0.20 0.87 -0.75 4.62 5.08 2jtrA12 TRP 4 HB2 0.12 0.14 0.24 -0.04 3.23 3.68 2jtrA12 TRP 4 HB3 0.21 -0.05 -0.00 -0.04 3.23 3.34 2jtrA12 TRP 4 HD1 0.03 -0.02 -0.07 -0.04 7.22 7.12 2jtrA12 TRP 4 HE1 -0.01 -0.00 -0.09 -0.04 10.20 10.06 2jtrA12 TRP 4 HE3 -0.14 -0.05 -0.10 -0.04 7.59 7.25 2jtrA12 TRP 4 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 2jtrA12 TRP 4 HZ3 -0.17 -0.07 -0.12 -0.04 7.13 6.73 2jtrA12 TRP 4 HH2 -0.05 -0.00 -0.07 -0.04 7.19 7.03 2jtrA12 ILE 5 H 0.15 0.72 0.18 -0.55 8.25 8.76 2jtrA12 ILE 5 HA 0.04 0.15 0.79 -0.75 4.18 4.41 2jtrA12 ILE 5 HB -0.04 0.01 -0.09 -0.04 1.89 1.73 2jtrA12 ILE 5 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.16 2jtrA12 ILE 5 HG13 0.08 -0.03 -0.77 -0.04 1.21 0.45 2jtrA12 ILE 5 HG23 -0.11 -0.03 -0.20 -0.04 0.93 0.54 2jtrA12 ILE 5 HD13 -0.04 0.04 -0.20 -0.04 0.88 0.63 2jtrA12 ASP 6 H -0.11 0.79 0.36 -0.55 8.40 8.89 2jtrA12 ASP 6 HA -0.98 0.12 0.81 -0.75 4.63 3.82 2jtrA12 ASP 6 HB2 -0.39 0.06 0.13 -0.04 2.71 2.46 2jtrA12 ASP 6 HB3 -0.23 0.06 0.18 -0.04 2.70 2.67 2jtrA12 VAL 7 H -0.25 0.52 0.39 -0.55 8.24 8.34 2jtrA12 VAL 7 HA -0.14 0.29 0.64 -0.75 4.13 4.16 2jtrA12 VAL 7 HB -0.08 -0.07 0.14 -0.04 2.12 2.07 2jtrA12 VAL 7 HG13 -0.12 0.10 -0.19 -0.04 0.97 0.73 2jtrA12 VAL 7 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.54 2jtrA12 ARG 8 H -0.10 0.16 0.05 -0.55 8.46 8.01 2jtrA12 ARG 8 HA -0.01 -0.04 0.61 -0.75 4.34 4.14 2jtrA12 ARG 8 HB2 0.05 0.09 0.01 -0.04 1.90 2.01 2jtrA12 ARG 8 HB3 0.04 0.06 0.04 -0.04 1.80 1.90 2jtrA12 ARG 8 HG2 0.03 -0.06 0.17 -0.04 1.67 1.77 2jtrA12 ARG 8 HG3 0.01 -0.14 0.22 -0.04 1.67 1.71 2jtrA12 ARG 8 HD2 0.07 0.07 -0.25 -0.04 3.22 3.06 2jtrA12 ARG 8 HD3 0.07 -0.07 0.03 -0.04 3.22 3.22 2jtrA12 VAL 9 H 0.01 0.07 0.22 -0.55 8.24 7.99 2jtrA12 VAL 9 HA -0.00 0.09 0.57 -0.75 4.13 4.03 2jtrA12 VAL 9 HB 0.01 0.11 0.14 -0.04 2.12 2.33 2jtrA12 VAL 9 HG13 0.00 0.02 0.12 -0.04 0.97 1.07 2jtrA12 VAL 9 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 2jtrA12 PRO 10 HA 0.12 0.12 0.11 -0.51 4.44 4.28 2jtrA12 PRO 10 HB2 0.06 0.10 -0.01 -0.04 2.28 2.39 2jtrA12 PRO 10 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2jtrA12 PRO 10 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2jtrA12 PRO 10 HG3 0.01 0.12 0.07 -0.04 2.03 2.18 2jtrA12 PRO 10 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2jtrA12 PRO 10 HD3 -0.00 0.12 0.23 -0.04 3.65 3.96 2jtrA12 GLU 11 H 0.03 0.10 -0.22 -0.55 8.60 7.96 2jtrA12 GLU 11 HA 0.01 0.16 0.46 -0.75 4.29 4.17 2jtrA12 GLU 11 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 2jtrA12 GLU 11 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 2jtrA12 GLU 11 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 2jtrA12 GLU 11 HG3 0.01 -0.06 0.00 -0.04 2.34 2.26 2jtrA12 GLN 12 H 0.04 0.29 -0.26 -0.55 8.47 8.00 2jtrA12 GLN 12 HA 0.01 0.18 0.55 -0.75 4.36 4.34 2jtrA12 GLN 12 HB2 0.04 -0.07 0.12 -0.04 2.15 2.20 2jtrA12 GLN 12 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 2jtrA12 GLN 12 HG2 0.02 0.10 0.01 -0.04 2.40 2.48 2jtrA12 GLN 12 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.30 2jtrA12 GLN 12 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 2jtrA12 GLN 12 HE22 0.01 0.00 0.03 -0.04 7.69 7.70 2jtrA12 TYR 13 H 0.14 0.34 -0.20 -0.55 8.29 8.01 2jtrA12 TYR 13 HA -0.01 -0.01 0.32 -0.75 4.56 4.11 2jtrA12 TYR 13 HB2 -0.07 -0.13 -0.07 -0.04 3.06 2.76 2jtrA12 TYR 13 HB3 -0.06 0.07 -0.03 -0.04 2.98 2.93 2jtrA12 TYR 13 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 2jtrA12 TYR 13 HE2 -0.50 0.03 -0.16 -0.04 6.85 6.19 2jtrA12 GLN 14 H -0.20 0.27 -0.33 -0.55 8.47 7.66 2jtrA12 GLN 14 HA -0.80 0.09 0.13 -0.75 4.36 3.03 2jtrA12 GLN 14 HB2 -0.15 0.10 0.02 -0.04 2.15 2.08 2jtrA12 GLN 14 HB3 -0.21 -0.06 0.04 -0.04 2.02 1.75 2jtrA12 GLN 14 HG2 -0.38 0.02 -0.01 -0.04 2.40 1.99 2jtrA12 GLN 14 HG3 -0.29 0.06 0.05 -0.04 2.39 2.16 2jtrA12 GLN 14 HE21 0.04 0.41 -0.09 -0.04 6.97 7.29 2jtrA12 GLN 14 HE22 0.01 -0.08 -0.09 -0.04 7.69 7.49 2jtrA12 GLN 15 H -0.09 0.27 -0.67 -0.55 8.47 7.44 2jtrA12 GLN 15 HA -0.05 0.01 0.31 -0.75 4.36 3.88 2jtrA12 GLN 15 HB2 0.00 0.10 0.10 -0.04 2.15 2.32 2jtrA12 GLN 15 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 2jtrA12 GLN 15 HG2 -0.02 0.09 0.15 -0.04 2.40 2.58 2jtrA12 GLN 15 HG3 -0.00 -0.10 0.07 -0.04 2.39 2.32 2jtrA12 GLN 15 HE21 -0.03 0.53 0.13 -0.04 6.97 7.56 2jtrA12 GLN 15 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 2jtrA12 GLU 16 H -0.00 0.36 -0.19 -0.55 8.60 8.22 2jtrA12 GLU 16 HA 0.07 0.11 0.22 -0.75 4.29 3.94 2jtrA12 GLU 16 HB2 0.03 0.16 0.14 -0.04 2.09 2.38 2jtrA12 GLU 16 HB3 0.05 -0.12 -0.15 -0.04 1.99 1.73 2jtrA12 GLU 16 HG2 0.07 -0.02 -0.35 -0.04 2.34 1.99 2jtrA12 GLU 16 HG3 0.04 0.00 -0.14 -0.04 2.34 2.20 2jtrA12 HIS 17 H 0.24 0.72 0.30 -0.55 8.41 9.12 2jtrA12 HIS 17 HA 0.24 0.02 0.59 -0.75 4.63 4.73 2jtrA12 HIS 17 HB2 0.40 -0.14 0.09 -0.04 3.26 3.57 2jtrA12 HIS 17 HB3 0.22 0.16 -0.19 -0.04 3.20 3.35 2jtrA12 HIS 17 HD2 0.35 -0.07 -0.20 -0.04 6.97 7.00 2jtrA12 HIS 17 HE1 0.09 -0.04 -0.19 -0.04 7.75 7.57 2jtrA12 VAL 18 H 0.24 0.03 0.07 -0.55 8.24 8.04 2jtrA12 VAL 18 HA -0.19 0.21 0.50 -0.75 4.13 3.90 2jtrA12 VAL 18 HB -0.28 -0.08 -0.01 -0.04 2.12 1.70 2jtrA12 VAL 18 HG13 -0.47 0.09 -0.11 -0.04 0.97 0.44 2jtrA12 VAL 18 HG23 -0.43 -0.01 -0.04 -0.04 0.95 0.43 2jtrA12 GLN 19 H -0.23 0.63 0.23 -0.55 8.47 8.56 2jtrA12 GLN 19 HA -0.22 -0.02 0.36 -0.75 4.36 3.73 2jtrA12 GLN 19 HB2 -0.13 -0.02 -0.19 -0.04 2.15 1.76 2jtrA12 GLN 19 HB3 -0.18 0.03 -0.02 -0.04 2.02 1.81 2jtrA12 GLN 19 HG2 -0.09 0.02 -0.12 -0.04 2.40 2.16 2jtrA12 GLN 19 HG3 -0.07 -0.03 -0.03 -0.04 2.39 2.22 2jtrA12 GLN 19 HE21 -0.05 0.01 -0.09 -0.04 6.97 6.80 2jtrA12 GLN 19 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2jtrA12 GLY 20 H -0.07 0.08 0.14 -0.55 8.43 8.03 2jtrA12 GLY 20 HA2 -0.00 0.00 0.34 -0.51 4.01 3.85 2jtrA12 GLY 20 HA3 -0.10 0.06 0.43 -0.51 4.01 3.89 2jtrA12 ALA 21 H 0.09 0.10 0.07 -0.55 8.40 8.12 2jtrA12 ALA 21 HA 0.27 0.17 0.78 -0.75 4.34 4.80 2jtrA12 ALA 21 HB3 0.34 0.02 -0.14 -0.04 1.41 1.58 2jtrA12 ILE 22 H 0.22 0.54 0.36 -0.55 8.25 8.81 2jtrA12 ILE 22 HA 0.08 0.14 0.68 -0.75 4.18 4.33 2jtrA12 ILE 22 HB 0.05 0.05 -0.08 -0.04 1.89 1.87 2jtrA12 ILE 22 HG12 -0.10 -0.01 0.09 -0.04 1.49 1.43 2jtrA12 ILE 22 HG13 -0.02 0.01 0.12 -0.04 1.21 1.28 2jtrA12 ILE 22 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.81 2jtrA12 ILE 22 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 2jtrA12 ASN 23 H -0.26 0.29 0.16 -0.55 8.53 8.18 2jtrA12 ASN 23 HA -0.32 0.23 0.85 -0.75 4.76 4.77 2jtrA12 ASN 23 HB2 -1.24 -0.02 -0.09 -0.04 2.88 1.50 2jtrA12 ASN 23 HB3 -1.63 0.02 -0.00 -0.04 2.79 1.14 2jtrA12 ASN 23 HD21 -0.27 -0.20 -0.33 -0.04 7.03 6.19 2jtrA12 ASN 23 HD22 -0.16 0.24 -0.29 -0.04 7.74 7.49 2jtrA12 ILE 24 H -0.21 0.72 0.06 -0.55 8.25 8.26 2jtrA12 ILE 24 HA -0.13 0.15 0.66 -0.75 4.18 4.10 2jtrA12 ILE 24 HB -0.12 0.01 0.04 -0.04 1.89 1.78 2jtrA12 ILE 24 HG12 -0.13 -0.11 -0.63 -0.04 1.49 0.59 2jtrA12 ILE 24 HG13 -0.11 0.03 -0.17 -0.04 1.21 0.91 2jtrA12 ILE 24 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.60 2jtrA12 ILE 24 HD13 -0.10 0.06 -0.10 -0.04 0.88 0.70 2jtrA12 PRO 25 HA -0.08 0.23 0.13 -0.51 4.44 4.20 2jtrA12 PRO 25 HB2 -0.04 -0.16 -0.01 -0.04 2.28 2.03 2jtrA12 PRO 25 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.03 2jtrA12 PRO 25 HG2 -0.05 0.05 0.03 -0.04 2.03 2.02 2jtrA12 PRO 25 HG3 -0.08 0.09 -0.04 -0.04 2.03 1.96 2jtrA12 PRO 25 HD2 -0.08 0.08 0.06 -0.04 3.68 3.70 2jtrA12 PRO 25 HD3 -0.16 0.25 -0.17 -0.04 3.65 3.53 2jtrA12 LEU 26 H -0.05 0.53 0.19 -0.55 8.37 8.50 2jtrA12 LEU 26 HA -0.04 0.10 0.47 -0.75 4.35 4.13 2jtrA12 LEU 26 HB2 -0.03 0.08 0.23 -0.04 1.64 1.87 2jtrA12 LEU 26 HB3 -0.02 -0.09 0.14 -0.04 1.64 1.63 2jtrA12 LEU 26 HG -0.02 0.03 -0.05 -0.04 1.64 1.56 2jtrA12 LEU 26 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 2jtrA12 LEU 26 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2jtrA12 LYS 27 H -0.03 0.00 -0.38 -0.55 8.42 7.46 2jtrA12 LYS 27 HA -0.01 0.13 0.47 -0.75 4.32 4.14 2jtrA12 LYS 27 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.80 2jtrA12 LYS 27 HB3 -0.01 0.08 0.07 -0.04 1.79 1.88 2jtrA12 LYS 27 HG2 -0.01 -0.13 0.07 -0.04 1.46 1.34 2jtrA12 LYS 27 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 2jtrA12 LYS 27 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.59 2jtrA12 LYS 27 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2jtrA12 LYS 27 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 2jtrA12 LYS 27 HE3 -0.01 0.05 0.06 -0.04 2.99 3.06 2jtrA12 GLU 28 H -0.03 0.43 -0.30 -0.55 8.60 8.15 2jtrA12 GLU 28 HA -0.02 0.20 0.75 -0.75 4.29 4.47 2jtrA12 GLU 28 HB2 -0.04 0.04 -0.08 -0.04 2.09 1.97 2jtrA12 GLU 28 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 2jtrA12 GLU 28 HG2 -0.02 0.12 -0.30 -0.04 2.34 2.10 2jtrA12 GLU 28 HG3 -0.02 -0.13 -0.19 -0.04 2.34 1.95 2jtrA12 VAL 29 H -0.04 0.40 0.02 -0.55 8.24 8.07 2jtrA12 VAL 29 HA -0.05 -0.01 0.17 -0.75 4.13 3.48 2jtrA12 VAL 29 HB -0.06 0.16 -0.10 -0.04 2.12 2.08 2jtrA12 VAL 29 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 2jtrA12 VAL 29 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 2jtrA12 LYS 30 H -0.01 0.16 -0.28 -0.55 8.42 7.73 2jtrA12 LYS 30 HA 0.01 0.07 0.29 -0.75 4.32 3.94 2jtrA12 LYS 30 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 2jtrA12 LYS 30 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 2jtrA12 LYS 30 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2jtrA12 LYS 30 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 2jtrA12 LYS 30 HD2 0.01 0.04 0.03 -0.04 1.69 1.74 2jtrA12 LYS 30 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2jtrA12 LYS 30 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 2jtrA12 LYS 30 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2jtrA12 GLU 31 H -0.01 0.51 -0.29 -0.55 8.60 8.26 2jtrA12 GLU 31 HA 0.00 0.17 0.75 -0.75 4.29 4.45 2jtrA12 GLU 31 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 2jtrA12 GLU 31 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.08 2jtrA12 GLU 31 HG2 -0.00 -0.08 -0.15 -0.04 2.34 2.06 2jtrA12 GLU 31 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2jtrA12 ARG 32 H -0.02 0.31 -0.10 -0.55 8.46 8.10 2jtrA12 ARG 32 HA -0.02 0.18 0.82 -0.75 4.34 4.57 2jtrA12 ARG 32 HB2 -0.03 0.05 -0.31 -0.04 1.90 1.56 2jtrA12 ARG 32 HB3 -0.05 -0.06 -0.25 -0.04 1.80 1.40 2jtrA12 ARG 32 HG2 -0.06 -0.00 -0.06 -0.04 1.67 1.50 2jtrA12 ARG 32 HG3 -0.04 0.04 0.03 -0.04 1.67 1.66 2jtrA12 ARG 32 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2jtrA12 ARG 32 HD3 -0.06 -0.11 -0.11 -0.04 3.22 2.90 2jtrA12 ILE 33 H -0.03 0.61 0.22 -0.55 8.25 8.50 2jtrA12 ILE 33 HA -0.09 0.04 0.29 -0.75 4.18 3.66 2jtrA12 ILE 33 HB -0.10 -0.05 0.10 -0.04 1.89 1.81 2jtrA12 ILE 33 HG12 -0.39 0.01 -0.06 -0.04 1.49 1.01 2jtrA12 ILE 33 HG13 -0.36 0.06 -0.13 -0.04 1.21 0.74 2jtrA12 ILE 33 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 2jtrA12 ILE 33 HD13 -0.19 -0.01 -0.05 -0.04 0.88 0.58 2jtrA12 ALA 34 H 0.02 0.11 -0.30 -0.55 8.40 7.69 2jtrA12 ALA 34 HA 0.11 0.27 0.12 -0.75 4.34 4.09 2jtrA12 ALA 34 HB3 0.05 0.02 -0.06 -0.04 1.41 1.37 2jtrA12 THR 35 H -0.02 0.23 -0.50 -0.55 8.28 7.45 2jtrA12 THR 35 HA -0.02 0.05 0.35 -0.75 4.39 4.02 2jtrA12 THR 35 HB -0.04 0.10 0.05 -0.04 4.32 4.39 2jtrA12 THR 35 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2jtrA12 ALA 36 H -0.07 0.27 -0.27 -0.55 8.40 7.79 2jtrA12 ALA 36 HA -0.20 0.08 0.55 -0.75 4.34 4.03 2jtrA12 ALA 36 HB3 -0.13 -0.02 -0.04 -0.04 1.41 1.18 2jtrA12 VAL 37 H -0.03 0.43 -0.23 -0.55 8.24 7.86 2jtrA12 VAL 37 HA 0.08 0.16 0.73 -0.75 4.13 4.34 2jtrA12 VAL 37 HB -0.09 -0.07 -0.04 -0.04 2.12 1.89 2jtrA12 VAL 37 HG13 0.15 0.03 -0.17 -0.04 0.97 0.93 2jtrA12 VAL 37 HG23 -0.13 0.01 -0.31 -0.04 0.95 0.48 2jtrA12 PRO 38 HA 0.06 0.14 0.37 -0.51 4.44 4.51 2jtrA12 PRO 38 HB2 0.03 -0.06 0.03 -0.04 2.28 2.24 2jtrA12 PRO 38 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 2jtrA12 PRO 38 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.97 2jtrA12 PRO 38 HG3 0.04 0.03 -0.03 -0.04 2.03 2.03 2jtrA12 PRO 38 HD2 0.09 0.10 0.04 -0.04 3.68 3.86 2jtrA12 PRO 38 HD3 0.01 0.21 -0.37 -0.04 3.65 3.46 2jtrA12 ASP 39 H 0.12 0.22 -0.42 -0.55 8.40 7.77 2jtrA12 ASP 39 HA 0.01 0.12 0.65 -0.75 4.63 4.66 2jtrA12 ASP 39 HB2 0.02 0.09 -0.11 -0.04 2.71 2.67 2jtrA12 ASP 39 HB3 0.04 0.00 0.00 -0.04 2.70 2.71 2jtrA12 LYS 40 H -0.07 0.19 0.07 -0.55 8.42 8.05 2jtrA12 LYS 40 HA -0.10 0.12 0.18 -0.75 4.32 3.77 2jtrA12 LYS 40 HB2 -0.14 -0.02 0.05 -0.04 1.87 1.72 2jtrA12 LYS 40 HB3 -0.28 0.12 -0.03 -0.04 1.79 1.56 2jtrA12 LYS 40 HG2 -1.21 0.01 -0.15 -0.04 1.46 0.07 2jtrA12 LYS 40 HG3 -0.31 -0.06 -0.02 -0.04 1.46 1.04 2jtrA12 LYS 40 HD2 -0.20 -0.04 -0.01 -0.04 1.69 1.40 2jtrA12 LYS 40 HD3 -0.38 0.03 -0.21 -0.04 1.68 1.09 2jtrA12 LYS 40 HE2 -0.36 -0.04 -0.07 -0.04 2.99 2.48 2jtrA12 LYS 40 HE3 -0.19 -0.07 -0.01 -0.04 2.99 2.68 2jtrA12 ASN 41 H 0.02 -0.00 -0.40 -0.55 8.53 7.60 2jtrA12 ASN 41 HA 0.02 0.07 0.50 -0.75 4.76 4.60 2jtrA12 ASN 41 HB2 -0.12 0.01 0.07 -0.04 2.88 2.80 2jtrA12 ASN 41 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 2jtrA12 ASN 41 HD21 -0.01 -0.12 -0.10 -0.04 7.03 6.76 2jtrA12 ASN 41 HD22 -0.02 0.03 -0.12 -0.04 7.74 7.58 2jtrA12 ASP 42 H 0.06 0.25 -0.30 -0.55 8.40 7.86 2jtrA12 ASP 42 HA -0.06 0.17 0.37 -0.75 4.63 4.35 2jtrA12 ASP 42 HB2 0.05 -0.10 0.02 -0.04 2.71 2.64 2jtrA12 ASP 42 HB3 0.12 -0.01 -0.05 -0.04 2.70 2.72 2jtrA12 THR 43 H -0.04 0.55 0.23 -0.55 8.28 8.48 2jtrA12 THR 43 HA 0.07 0.18 0.46 -0.75 4.39 4.35 2jtrA12 THR 43 HB -0.06 -0.18 0.23 -0.04 4.32 4.27 2jtrA12 THR 43 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 2jtrA12 VAL 44 H -0.00 0.71 0.24 -0.55 8.24 8.63 2jtrA12 VAL 44 HA -0.05 0.19 0.83 -0.75 4.13 4.34 2jtrA12 VAL 44 HB -0.08 -0.13 0.18 -0.04 2.12 2.05 2jtrA12 VAL 44 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2jtrA12 VAL 44 HG23 -0.09 0.05 -0.25 -0.04 0.95 0.62 2jtrA12 LYS 45 H -0.20 0.63 0.22 -0.55 8.42 8.52 2jtrA12 LYS 45 HA -0.26 0.24 0.89 -0.75 4.32 4.43 2jtrA12 LYS 45 HB2 -1.01 0.04 0.17 -0.04 1.87 1.03 2jtrA12 LYS 45 HB3 -1.08 -0.07 0.08 -0.04 1.79 0.67 2jtrA12 LYS 45 HG2 -0.44 0.02 -0.06 -0.04 1.46 0.94 2jtrA12 LYS 45 HG3 -0.40 0.01 -0.13 -0.04 1.46 0.89 2jtrA12 LYS 45 HD2 -1.08 -0.00 -0.10 -0.04 1.69 0.46 2jtrA12 LYS 45 HD3 -1.30 -0.03 -0.06 -0.04 1.68 0.25 2jtrA12 LYS 45 HE2 -0.20 0.00 -0.08 -0.04 2.99 2.67 2jtrA12 LYS 45 HE3 -0.17 0.03 -0.09 -0.04 2.99 2.71 2jtrA12 VAL 46 H -0.10 0.63 0.39 -0.55 8.24 8.61 2jtrA12 VAL 46 HA -0.03 0.40 0.83 -0.75 4.13 4.58 2jtrA12 VAL 46 HB -0.05 -0.14 0.04 -0.04 2.12 1.93 2jtrA12 VAL 46 HG13 -0.09 0.04 -0.08 -0.04 0.97 0.81 2jtrA12 VAL 46 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2jtrA12 TYR 47 H -0.11 0.51 0.40 -0.55 8.29 8.54 2jtrA12 TYR 47 HA 0.02 0.11 0.55 -0.75 4.56 4.48 2jtrA12 TYR 47 HB2 0.09 0.04 0.04 -0.04 3.06 3.20 2jtrA12 TYR 47 HB3 0.09 0.06 -0.14 -0.04 2.98 2.95 2jtrA12 TYR 47 HD2 0.15 0.04 -0.22 -0.04 7.15 7.09 2jtrA12 TYR 47 HE2 0.26 0.03 -0.13 -0.04 6.85 6.97 2jtrA12 CYS 48 H 0.21 0.43 0.28 -0.55 8.50 8.87 2jtrA12 CYS 48 HA -0.01 0.19 0.41 -0.75 4.58 4.42 2jtrA12 CYS 48 HB2 0.01 -0.05 0.24 -0.04 2.97 3.13 2jtrA12 CYS 48 HB3 -0.04 0.17 -0.01 -0.04 2.97 3.06 2jtrA12 ASN 49 H 0.06 0.13 0.22 -0.55 8.53 8.38 2jtrA12 ASN 49 HA 0.10 0.17 0.48 -0.75 4.76 4.75 2jtrA12 ASN 49 HB2 0.05 0.04 0.20 -0.04 2.88 3.13 2jtrA12 ASN 49 HB3 0.04 -0.10 0.18 -0.04 2.79 2.87 2jtrA12 ASN 49 HD21 0.05 -0.05 -0.10 -0.04 7.03 6.88 2jtrA12 ASN 49 HD22 0.04 0.09 0.01 -0.04 7.74 7.84 2jtrA12 ALA 50 H 0.05 -0.06 0.01 -0.55 8.40 7.86 2jtrA12 ALA 50 HA 0.05 0.25 0.79 -0.75 4.34 4.68 2jtrA12 ALA 50 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2jtrA12 GLY 51 H 0.06 0.06 -0.12 -0.55 8.43 7.89 2jtrA12 GLY 51 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 2jtrA12 GLY 51 HA3 0.03 0.28 0.23 -0.51 4.01 4.04 2jtrA12 ARG 52 H 0.02 0.02 -0.44 -0.55 8.46 7.50 2jtrA12 ARG 52 HA 0.01 0.20 0.51 -0.75 4.34 4.30 2jtrA12 ARG 52 HB2 0.01 -0.12 0.11 -0.04 1.90 1.85 2jtrA12 ARG 52 HB3 0.01 0.10 0.03 -0.04 1.80 1.90 2jtrA12 ARG 52 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2jtrA12 ARG 52 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 2jtrA12 ARG 52 HD2 0.01 0.06 0.00 -0.04 3.22 3.26 2jtrA12 ARG 52 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2jtrA12 GLN 53 H 0.01 -0.01 -0.02 -0.55 8.47 7.90 2jtrA12 GLN 53 HA -0.01 0.16 0.39 -0.75 4.36 4.14 2jtrA12 GLN 53 HB2 -0.02 -0.17 -0.05 -0.04 2.15 1.88 2jtrA12 GLN 53 HB3 -0.03 0.24 -0.00 -0.04 2.02 2.19 2jtrA12 GLN 53 HG2 -0.01 -0.09 0.13 -0.04 2.40 2.40 2jtrA12 GLN 53 HG3 -0.01 0.09 0.09 -0.04 2.39 2.52 2jtrA12 GLN 53 HE21 0.01 -0.12 0.12 -0.04 6.97 6.94 2jtrA12 GLN 53 HE22 0.01 0.09 0.08 -0.04 7.69 7.83 2jtrA12 SER 54 H -0.00 -0.13 -0.64 -0.55 8.46 7.14 2jtrA12 SER 54 HA -0.03 0.12 0.29 -0.75 4.49 4.12 2jtrA12 SER 54 HB2 0.02 0.16 0.00 -0.04 3.95 4.09 2jtrA12 SER 54 HB3 0.01 0.15 -0.16 -0.04 3.93 3.89 2jtrA12 GLY 55 H 0.00 0.58 -0.03 -0.55 8.43 8.44 2jtrA12 GLY 55 HA2 -0.01 0.07 0.43 -0.51 4.01 3.99 2jtrA12 GLY 55 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 2jtrA12 GLN 56 H -0.01 0.57 -0.06 -0.55 8.47 8.42 2jtrA12 GLN 56 HA -0.01 0.04 0.40 -0.75 4.36 4.03 2jtrA12 GLN 56 HB2 -0.01 0.01 0.18 -0.04 2.15 2.29 2jtrA12 GLN 56 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 2jtrA12 GLN 56 HG2 -0.00 0.03 0.05 -0.04 2.40 2.43 2jtrA12 GLN 56 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.23 2jtrA12 GLN 56 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2jtrA12 GLN 56 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 2jtrA12 ALA 57 H -0.02 0.53 -0.19 -0.55 8.40 8.17 2jtrA12 ALA 57 HA -0.03 -0.00 0.49 -0.75 4.34 4.05 2jtrA12 ALA 57 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 2jtrA12 LYS 58 H -0.02 0.57 -0.13 -0.55 8.42 8.28 2jtrA12 LYS 58 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2jtrA12 LYS 58 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.85 2jtrA12 LYS 58 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 2jtrA12 LYS 58 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.26 2jtrA12 LYS 58 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 2jtrA12 LYS 58 HD2 -0.02 -0.09 -0.14 -0.04 1.69 1.40 2jtrA12 LYS 58 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2jtrA12 LYS 58 HE2 -0.02 0.21 -0.07 -0.04 2.99 3.07 2jtrA12 LYS 58 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2jtrA12 GLU 59 H -0.01 0.51 -0.19 -0.55 8.60 8.37 2jtrA12 GLU 59 HA -0.00 0.04 0.36 -0.75 4.29 3.93 2jtrA12 GLU 59 HB2 -0.00 0.13 0.19 -0.04 2.09 2.36 2jtrA12 GLU 59 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 2jtrA12 GLU 59 HG2 -0.00 0.13 0.06 -0.04 2.34 2.48 2jtrA12 GLU 59 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 2jtrA12 ILE 60 H -0.00 0.34 -0.06 -0.55 8.25 7.98 2jtrA12 ILE 60 HA 0.01 0.05 0.40 -0.75 4.18 3.89 2jtrA12 ILE 60 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 2jtrA12 ILE 60 HG12 -0.01 0.17 0.22 -0.04 1.49 1.82 2jtrA12 ILE 60 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 2jtrA12 ILE 60 HG23 0.00 0.04 0.06 -0.04 0.93 0.99 2jtrA12 ILE 60 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 2jtrA12 LEU 61 H 0.01 0.60 -0.10 -0.55 8.37 8.33 2jtrA12 LEU 61 HA 0.15 0.01 0.34 -0.75 4.35 4.09 2jtrA12 LEU 61 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2jtrA12 LEU 61 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2jtrA12 LEU 61 HG -0.05 0.09 0.06 -0.04 1.64 1.70 2jtrA12 LEU 61 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.60 2jtrA12 LEU 61 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 2jtrA12 SER 62 H 0.03 0.63 -0.09 -0.55 8.46 8.48 2jtrA12 SER 62 HA 0.05 0.18 0.45 -0.75 4.49 4.42 2jtrA12 SER 62 HB2 0.01 0.05 0.13 -0.04 3.95 4.09 2jtrA12 SER 62 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.88 2jtrA12 GLU 63 H 0.02 0.41 -0.20 -0.55 8.60 8.29 2jtrA12 GLU 63 HA 0.00 0.03 0.40 -0.75 4.29 3.97 2jtrA12 GLU 63 HB2 0.01 0.02 0.14 -0.04 2.09 2.21 2jtrA12 GLU 63 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 2jtrA12 GLU 63 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 2jtrA12 GLU 63 HG3 0.00 -0.03 0.06 -0.04 2.34 2.34 2jtrA12 MET 64 H 0.05 0.56 -0.07 -0.55 8.47 8.46 2jtrA12 MET 64 HA 0.01 0.00 0.46 -0.75 4.52 4.23 2jtrA12 MET 64 HB2 0.18 0.04 0.14 -0.04 2.15 2.47 2jtrA12 MET 64 HB3 0.07 -0.05 0.06 -0.04 2.03 2.08 2jtrA12 MET 64 HG2 0.04 -0.04 0.04 -0.04 2.63 2.63 2jtrA12 MET 64 HG3 0.05 0.08 0.06 -0.04 2.56 2.71 2jtrA12 MET 64 HE3 0.13 0.00 -0.02 -0.04 2.10 2.17 2jtrA12 GLY 65 H 0.02 0.27 -0.63 -0.55 8.43 7.56 2jtrA12 GLY 65 HA2 -0.03 0.09 0.17 -0.51 4.01 3.73 2jtrA12 GLY 65 HA3 -0.09 0.07 0.59 -0.51 4.01 4.07 2jtrA12 TYR 66 H 0.13 0.53 0.06 -0.55 8.29 8.46 2jtrA12 TYR 66 HA 0.05 0.20 0.75 -0.75 4.56 4.81 2jtrA12 TYR 66 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 2jtrA12 TYR 66 HB3 0.03 -0.01 -0.01 -0.04 2.98 2.96 2jtrA12 TYR 66 HD2 0.02 0.12 -0.01 -0.04 7.15 7.25 2jtrA12 TYR 66 HE2 0.01 0.02 -0.19 -0.04 6.85 6.65 2jtrA12 THR 67 H 0.05 0.38 0.15 -0.55 8.28 8.31 2jtrA12 THR 67 HA -0.11 0.07 0.40 -0.75 4.39 3.99 2jtrA12 THR 67 HB -0.39 -0.04 0.14 -0.04 4.32 3.99 2jtrA12 THR 67 HG23 -0.07 0.02 -0.01 -0.04 1.22 1.12 2jtrA12 HIS 68 H 0.11 0.13 -0.65 -0.55 8.41 7.45 2jtrA12 HIS 68 HA 0.00 0.17 0.73 -0.75 4.63 4.78 2jtrA12 HIS 68 HB2 0.04 0.21 -0.23 -0.04 3.26 3.24 2jtrA12 HIS 68 HB3 0.00 -0.08 0.03 -0.04 3.20 3.11 2jtrA12 HIS 68 HD2 0.05 0.18 0.01 -0.04 6.97 7.16 2jtrA12 HIS 68 HE1 0.00 -0.07 -0.03 -0.04 7.75 7.61 2jtrA12 VAL 69 H 0.01 0.24 -0.08 -0.55 8.24 7.86 2jtrA12 VAL 69 HA -0.02 0.19 0.94 -0.75 4.13 4.48 2jtrA12 VAL 69 HB -0.01 0.00 0.07 -0.04 2.12 2.15 2jtrA12 VAL 69 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 2jtrA12 VAL 69 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2jtrA12 GLU 70 H -0.07 0.67 0.37 -0.55 8.60 9.03 2jtrA12 GLU 70 HA -0.04 0.08 0.51 -0.75 4.29 4.09 2jtrA12 GLU 70 HB2 -0.04 0.12 -0.19 -0.04 2.09 1.94 2jtrA12 GLU 70 HB3 -0.10 -0.02 -0.09 -0.04 1.99 1.75 2jtrA12 GLU 70 HG2 -0.05 0.01 -0.09 -0.04 2.34 2.16 2jtrA12 GLU 70 HG3 -0.07 0.05 -0.32 -0.04 2.34 1.96 2jtrA12 ASN 71 H -0.03 0.20 0.10 -0.55 8.53 8.25 2jtrA12 ASN 71 HA -0.02 0.27 0.95 -0.75 4.76 5.20 2jtrA12 ASN 71 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.81 2jtrA12 ASN 71 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 2jtrA12 ASN 71 HD21 0.06 0.43 0.18 -0.04 7.03 7.66 2jtrA12 ASN 71 HD22 0.09 0.25 0.17 -0.04 7.74 8.20 2jtrA12 ALA 72 H -0.04 0.55 0.21 -0.55 8.40 8.57 2jtrA12 ALA 72 HA -0.09 0.09 0.40 -0.75 4.34 3.99 2jtrA12 ALA 72 HB3 -0.15 -0.01 -0.04 -0.04 1.41 1.17 2jtrA12 GLY 73 H 0.08 0.19 -0.02 -0.55 8.43 8.14 2jtrA12 GLY 73 HA2 0.05 0.06 0.15 -0.51 4.01 3.76 2jtrA12 GLY 73 HA3 0.06 0.16 0.57 -0.51 4.01 4.30 2jtrA12 GLY 74 H 0.06 0.22 0.13 -0.55 8.43 8.29 2jtrA12 GLY 74 HA2 0.13 0.04 0.77 -0.51 4.01 4.45 2jtrA12 GLY 74 HA3 0.08 0.09 0.31 -0.51 4.01 3.98 2jtrA12 LEU 75 H 0.16 0.46 0.31 -0.55 8.37 8.75 2jtrA12 LEU 75 HA 0.16 0.03 0.20 -0.75 4.35 3.98 2jtrA12 LEU 75 HB2 0.20 -0.08 0.01 -0.04 1.64 1.72 2jtrA12 LEU 75 HB3 0.10 -0.04 0.20 -0.04 1.64 1.87 2jtrA12 LEU 75 HG 0.08 0.06 -0.33 -0.04 1.64 1.41 2jtrA12 LEU 75 HD13 0.20 -0.00 -0.16 -0.04 0.93 0.93 2jtrA12 LEU 75 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 2jtrA12 LYS 76 H 0.05 0.07 -0.04 -0.55 8.42 7.94 2jtrA12 LYS 76 HA 0.01 0.23 0.52 -0.75 4.32 4.33 2jtrA12 LYS 76 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 2jtrA12 LYS 76 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2jtrA12 LYS 76 HG2 0.02 0.08 -0.07 -0.04 1.46 1.46 2jtrA12 LYS 76 HG3 0.04 -0.11 -0.02 -0.04 1.46 1.33 2jtrA12 LYS 76 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2jtrA12 LYS 76 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2jtrA12 LYS 76 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 2jtrA12 LYS 76 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2jtrA12 ASP 77 H 0.03 0.06 -0.29 -0.55 8.40 7.66 2jtrA12 ASP 77 HA 0.02 0.09 0.49 -0.75 4.63 4.47 2jtrA12 ASP 77 HB2 0.03 -0.06 0.09 -0.04 2.71 2.73 2jtrA12 ASP 77 HB3 0.04 -0.14 0.15 -0.04 2.70 2.70 2jtrA12 ILE 78 H 0.02 0.32 -0.19 -0.55 8.25 7.84 2jtrA12 ILE 78 HA 0.04 0.01 0.37 -0.75 4.18 3.84 2jtrA12 ILE 78 HB -0.07 0.15 -0.01 -0.04 1.89 1.92 2jtrA12 ILE 78 HG12 0.14 0.10 -0.30 -0.04 1.49 1.38 2jtrA12 ILE 78 HG13 0.05 -0.07 -0.23 -0.04 1.21 0.92 2jtrA12 ILE 78 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2jtrA12 ILE 78 HD13 -0.06 -0.03 -0.32 -0.04 0.88 0.42 2jtrA12 ALA 79 H 0.01 0.10 0.11 -0.55 8.40 8.08 2jtrA12 ALA 79 HA -0.03 0.16 0.41 -0.75 4.34 4.12 2jtrA12 ALA 79 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 2jtrA12 MET 80 H -0.10 0.62 -0.16 -0.55 8.47 8.29 2jtrA12 MET 80 HA -0.14 0.12 0.67 -0.75 4.52 4.41 2jtrA12 MET 80 HB2 -0.30 -0.05 -0.10 -0.04 2.15 1.65 2jtrA12 MET 80 HB3 -0.31 0.07 0.06 -0.04 2.03 1.82 2jtrA12 MET 80 HG2 -0.26 0.04 0.00 -0.04 2.63 2.37 2jtrA12 MET 80 HG3 -0.22 -0.10 -0.49 -0.04 2.56 1.71 2jtrA12 MET 80 HE3 -0.73 0.02 -0.02 -0.04 2.10 1.33 2jtrA12 PRO 81 HA -0.07 0.10 0.56 -0.51 4.44 4.52 2jtrA12 PRO 81 HB2 -0.08 0.05 0.03 -0.04 2.28 2.24 2jtrA12 PRO 81 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 2jtrA12 PRO 81 HG2 -0.13 -0.01 0.04 -0.04 2.03 1.89 2jtrA12 PRO 81 HG3 -0.09 0.04 0.06 -0.04 2.03 2.00 2jtrA12 PRO 81 HD2 -0.17 0.11 0.22 -0.04 3.68 3.80 2jtrA12 PRO 81 HD3 -0.10 0.14 0.14 -0.04 3.65 3.78 2jtrA12 LYS 82 H -0.06 0.21 0.23 -0.55 8.42 8.24 2jtrA12 LYS 82 HA -0.11 0.15 0.93 -0.75 4.32 4.54 2jtrA12 LYS 82 HB2 -0.02 -0.05 -0.05 -0.04 1.87 1.72 2jtrA12 LYS 82 HB3 0.00 0.01 -0.09 -0.04 1.79 1.67 2jtrA12 LYS 82 HG2 0.00 -0.08 -0.29 -0.04 1.46 1.06 2jtrA12 LYS 82 HG3 -0.07 0.03 -0.39 -0.04 1.46 0.99 2jtrA12 LYS 82 HD2 -0.06 -0.08 -0.15 -0.04 1.69 1.36 2jtrA12 LYS 82 HD3 -0.02 -0.09 -0.08 -0.04 1.68 1.45 2jtrA12 LYS 82 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2jtrA12 LYS 82 HE3 -0.08 -0.06 -0.06 -0.04 2.99 2.75 2jtrA12 VAL 83 H -0.03 0.77 0.32 -0.55 8.24 8.75 2jtrA12 VAL 83 HA 0.01 0.11 0.69 -0.75 4.13 4.19 2jtrA12 VAL 83 HB 0.04 0.03 0.09 -0.04 2.12 2.24 2jtrA12 VAL 83 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.73 2jtrA12 VAL 83 HG23 0.04 0.01 -0.15 -0.04 0.95 0.80 2jtrA12 LYS 84 H 0.03 0.21 0.19 -0.55 8.42 8.29 2jtrA12 LYS 84 HA 0.01 0.16 0.71 -0.75 4.32 4.45 2jtrA12 LYS 84 HB2 -0.03 0.15 -0.07 -0.04 1.87 1.88 2jtrA12 LYS 84 HB3 0.01 -0.02 -0.22 -0.04 1.79 1.52 2jtrA12 LYS 84 HG2 0.00 -0.10 0.00 -0.04 1.46 1.33 2jtrA12 LYS 84 HG3 -0.01 -0.03 -0.18 -0.04 1.46 1.20 2jtrA12 LYS 84 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 2jtrA12 LYS 84 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 2jtrA12 LYS 84 HE2 -0.02 -0.09 -0.02 -0.04 2.99 2.82 2jtrA12 LYS 84 HE3 -0.02 0.22 0.08 -0.04 2.99 3.24 2jtrA12 GLY 85 H -0.11 0.64 0.13 -0.55 8.43 8.54 2jtrA12 GLY 85 HA2 -0.10 0.03 0.20 -0.51 4.01 3.63 2jtrA12 GLY 85 HA3 -0.05 0.07 0.31 -0.51 4.01 3.83