============================================================================= 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 -2.182 4.056 -1.205 -99.200 -91.000 TRP 4 1.040 -6.238 0.335 -7.207 -99.200 -91.000 TRP6 4 1.020 -6.609 -0.382 -9.467 -99.200 -91.000 TYR 13 0.840 -13.460 10.570 -5.155 -99.200 -91.000 HIS 17 0.900 -14.828 6.988 -5.188 -99.200 -91.000 TYR 47 0.840 -9.886 4.832 -11.064 -99.200 -91.000 TYR 66 0.840 5.275 11.388 -8.395 -99.200 -91.000 HIS 68 0.900 8.662 3.176 -8.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtrA20 ALA 1 HA -0.03 -0.07 0.26 -0.75 4.34 3.75 2jtrA20 ALA 1 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 2jtrA20 GLU 2 H -0.11 0.25 0.20 -0.55 8.60 8.40 2jtrA20 GLU 2 HA -0.03 0.21 0.76 -0.75 4.29 4.48 2jtrA20 GLU 2 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.92 2jtrA20 GLU 2 HB3 -0.06 0.09 -0.12 -0.04 1.99 1.86 2jtrA20 GLU 2 HG2 -0.04 -0.02 -0.24 -0.04 2.34 1.99 2jtrA20 GLU 2 HG3 -0.04 -0.03 -0.10 -0.04 2.34 2.13 2jtrA20 HIS 3 H -0.02 0.61 0.34 -0.55 8.41 8.79 2jtrA20 HIS 3 HA 0.12 0.10 0.59 -0.75 4.63 4.69 2jtrA20 HIS 3 HB2 0.01 0.04 -0.04 -0.04 3.26 3.23 2jtrA20 HIS 3 HB3 0.08 -0.01 0.02 -0.04 3.20 3.25 2jtrA20 HIS 3 HD2 0.01 -0.05 -0.28 -0.04 6.97 6.61 2jtrA20 HIS 3 HE1 0.05 -0.04 0.04 -0.04 7.75 7.75 2jtrA20 TRP 4 H 0.46 0.24 0.16 -0.55 7.97 8.28 2jtrA20 TRP 4 HA 0.16 0.25 0.91 -0.75 4.62 5.18 2jtrA20 TRP 4 HB2 0.16 0.03 0.07 -0.04 3.23 3.44 2jtrA20 TRP 4 HB3 0.24 -0.04 -0.04 -0.04 3.23 3.35 2jtrA20 TRP 4 HD1 0.03 0.02 -0.08 -0.04 7.22 7.15 2jtrA20 TRP 4 HE1 -0.01 0.03 -0.10 -0.04 10.20 10.09 2jtrA20 TRP 4 HE3 -0.10 -0.03 -0.11 -0.04 7.59 7.31 2jtrA20 TRP 4 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.36 2jtrA20 TRP 4 HZ3 -0.11 -0.08 -0.14 -0.04 7.13 6.76 2jtrA20 TRP 4 HH2 -0.04 0.01 -0.04 -0.04 7.19 7.08 2jtrA20 ILE 5 H 0.24 0.69 0.21 -0.55 8.25 8.84 2jtrA20 ILE 5 HA 0.10 0.12 0.89 -0.75 4.18 4.53 2jtrA20 ILE 5 HB -0.02 -0.04 -0.03 -0.04 1.89 1.76 2jtrA20 ILE 5 HG12 -0.06 0.02 -0.18 -0.04 1.49 1.23 2jtrA20 ILE 5 HG13 -0.02 0.02 -0.17 -0.04 1.21 1.01 2jtrA20 ILE 5 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.54 2jtrA20 ILE 5 HD13 0.05 0.03 -0.48 -0.04 0.88 0.43 2jtrA20 ASP 6 H -0.00 0.82 0.22 -0.55 8.40 8.89 2jtrA20 ASP 6 HA -0.99 0.04 0.78 -0.75 4.63 3.70 2jtrA20 ASP 6 HB2 0.13 0.07 0.07 -0.04 2.71 2.94 2jtrA20 ASP 6 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 2jtrA20 VAL 7 H -0.35 0.58 0.44 -0.55 8.24 8.35 2jtrA20 VAL 7 HA -0.13 0.34 0.63 -0.75 4.13 4.22 2jtrA20 VAL 7 HB -0.10 -0.19 -0.14 -0.04 2.12 1.64 2jtrA20 VAL 7 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.84 2jtrA20 VAL 7 HG23 -0.11 0.10 -0.12 -0.04 0.95 0.78 2jtrA20 ARG 8 H -0.14 0.11 0.12 -0.55 8.46 8.00 2jtrA20 ARG 8 HA -0.02 -0.03 0.71 -0.75 4.34 4.25 2jtrA20 ARG 8 HB2 0.02 -0.01 0.23 -0.04 1.90 2.10 2jtrA20 ARG 8 HB3 -0.01 -0.24 0.25 -0.04 1.80 1.76 2jtrA20 ARG 8 HG2 0.04 0.01 -0.08 -0.04 1.67 1.60 2jtrA20 ARG 8 HG3 0.06 0.09 -0.15 -0.04 1.67 1.63 2jtrA20 ARG 8 HD2 0.11 -0.09 -0.06 -0.04 3.22 3.14 2jtrA20 ARG 8 HD3 0.13 0.36 -0.19 -0.04 3.22 3.48 2jtrA20 VAL 9 H 0.00 0.05 0.21 -0.55 8.24 7.96 2jtrA20 VAL 9 HA -0.02 0.13 0.42 -0.75 4.13 3.91 2jtrA20 VAL 9 HB 0.00 0.07 0.13 -0.04 2.12 2.28 2jtrA20 VAL 9 HG13 -0.00 0.01 0.13 -0.04 0.97 1.06 2jtrA20 VAL 9 HG23 0.02 -0.02 0.06 -0.04 0.95 0.96 2jtrA20 PRO 10 HA 0.01 0.14 0.21 -0.51 4.44 4.28 2jtrA20 PRO 10 HB2 -0.00 0.10 0.01 -0.04 2.28 2.35 2jtrA20 PRO 10 HB3 -0.07 0.09 0.09 -0.04 2.02 2.10 2jtrA20 PRO 10 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2jtrA20 PRO 10 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 2jtrA20 PRO 10 HD2 -0.01 0.09 0.22 -0.04 3.68 3.93 2jtrA20 PRO 10 HD3 -0.03 0.14 0.23 -0.04 3.65 3.94 2jtrA20 GLU 11 H 0.03 0.11 -0.16 -0.55 8.60 8.03 2jtrA20 GLU 11 HA 0.05 0.15 0.45 -0.75 4.29 4.18 2jtrA20 GLU 11 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 2jtrA20 GLU 11 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 2jtrA20 GLU 11 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 2jtrA20 GLU 11 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2jtrA20 GLN 12 H 0.06 0.31 -0.49 -0.55 8.47 7.80 2jtrA20 GLN 12 HA 0.04 0.18 0.76 -0.75 4.36 4.59 2jtrA20 GLN 12 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 2jtrA20 GLN 12 HB3 0.06 0.04 0.02 -0.04 2.02 2.10 2jtrA20 GLN 12 HG2 0.03 0.10 0.03 -0.04 2.40 2.53 2jtrA20 GLN 12 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 2jtrA20 GLN 12 HE21 0.02 0.07 0.02 -0.04 6.97 7.04 2jtrA20 GLN 12 HE22 0.02 -0.04 0.06 -0.04 7.69 7.68 2jtrA20 TYR 13 H 0.15 0.33 -0.05 -0.55 8.29 8.17 2jtrA20 TYR 13 HA 0.05 0.19 0.28 -0.75 4.56 4.32 2jtrA20 TYR 13 HB2 -0.09 -0.08 -0.02 -0.04 3.06 2.83 2jtrA20 TYR 13 HB3 -0.07 0.02 0.09 -0.04 2.98 2.98 2jtrA20 TYR 13 HD2 -0.20 -0.03 -0.13 -0.04 7.15 6.75 2jtrA20 TYR 13 HE2 -0.35 0.10 -0.21 -0.04 6.85 6.35 2jtrA20 GLN 14 H 0.16 0.40 -0.26 -0.55 8.47 8.22 2jtrA20 GLN 14 HA -0.09 0.06 0.24 -0.75 4.36 3.82 2jtrA20 GLN 14 HB2 0.06 0.03 0.00 -0.04 2.15 2.20 2jtrA20 GLN 14 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.94 2jtrA20 GLN 14 HG2 0.11 -0.00 -0.02 -0.04 2.40 2.45 2jtrA20 GLN 14 HG3 0.23 0.03 0.01 -0.04 2.39 2.62 2jtrA20 GLN 14 HE21 0.09 0.32 -0.43 -0.04 6.97 6.90 2jtrA20 GLN 14 HE22 0.04 -0.08 -0.17 -0.04 7.69 7.45 2jtrA20 GLN 15 H 0.03 0.20 -0.58 -0.55 8.47 7.57 2jtrA20 GLN 15 HA 0.00 -0.01 0.61 -0.75 4.36 4.21 2jtrA20 GLN 15 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 2jtrA20 GLN 15 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2jtrA20 GLN 15 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2jtrA20 GLN 15 HG3 0.02 0.08 0.05 -0.04 2.39 2.51 2jtrA20 GLN 15 HE21 0.03 0.53 0.11 -0.04 6.97 7.59 2jtrA20 GLN 15 HE22 0.02 -0.12 -0.01 -0.04 7.69 7.53 2jtrA20 GLU 16 H 0.03 0.52 -0.06 -0.55 8.60 8.55 2jtrA20 GLU 16 HA -0.03 0.25 0.80 -0.75 4.29 4.57 2jtrA20 GLU 16 HB2 0.01 0.09 -0.26 -0.04 2.09 1.89 2jtrA20 GLU 16 HB3 0.04 -0.10 -0.04 -0.04 1.99 1.85 2jtrA20 GLU 16 HG2 0.04 -0.05 -0.29 -0.04 2.34 2.00 2jtrA20 GLU 16 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.32 2jtrA20 HIS 17 H -0.12 0.66 0.31 -0.55 8.41 8.72 2jtrA20 HIS 17 HA 0.15 -0.05 0.34 -0.75 4.63 4.32 2jtrA20 HIS 17 HB2 0.28 -0.12 0.11 -0.04 3.26 3.49 2jtrA20 HIS 17 HB3 0.02 0.07 0.01 -0.04 3.20 3.26 2jtrA20 HIS 17 HD2 0.20 0.06 -0.10 -0.04 6.97 7.09 2jtrA20 HIS 17 HE1 -0.42 -0.01 -0.17 -0.04 7.75 7.11 2jtrA20 VAL 18 H 0.37 0.03 0.08 -0.55 8.24 8.17 2jtrA20 VAL 18 HA -0.17 0.24 0.65 -0.75 4.13 4.09 2jtrA20 VAL 18 HB -0.22 -0.10 -0.00 -0.04 2.12 1.76 2jtrA20 VAL 18 HG13 -0.60 0.08 -0.12 -0.04 0.97 0.29 2jtrA20 VAL 18 HG23 -0.54 -0.00 -0.06 -0.04 0.95 0.30 2jtrA20 GLN 19 H -0.20 0.65 0.16 -0.55 8.47 8.54 2jtrA20 GLN 19 HA -0.19 -0.03 0.18 -0.75 4.36 3.57 2jtrA20 GLN 19 HB2 -0.15 0.00 -0.26 -0.04 2.15 1.70 2jtrA20 GLN 19 HB3 -0.15 0.01 0.02 -0.04 2.02 1.86 2jtrA20 GLN 19 HG2 -0.06 0.02 -0.23 -0.04 2.40 2.09 2jtrA20 GLN 19 HG3 -0.09 -0.02 -0.08 -0.04 2.39 2.16 2jtrA20 GLN 19 HE21 -0.09 0.04 -0.08 -0.04 6.97 6.81 2jtrA20 GLN 19 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 2jtrA20 GLY 20 H 0.05 0.12 0.14 -0.55 8.43 8.19 2jtrA20 GLY 20 HA2 0.14 0.00 0.30 -0.51 4.01 3.94 2jtrA20 GLY 20 HA3 0.08 0.08 0.33 -0.51 4.01 3.99 2jtrA20 ALA 21 H 0.31 0.34 -0.26 -0.55 8.40 8.25 2jtrA20 ALA 21 HA 0.37 0.12 0.52 -0.75 4.34 4.60 2jtrA20 ALA 21 HB3 0.53 -0.05 -0.12 -0.04 1.41 1.72 2jtrA20 ILE 22 H 0.21 0.60 0.41 -0.55 8.25 8.91 2jtrA20 ILE 22 HA 0.02 0.13 0.63 -0.75 4.18 4.21 2jtrA20 ILE 22 HB -0.03 -0.11 -0.10 -0.04 1.89 1.61 2jtrA20 ILE 22 HG12 0.09 0.13 0.09 -0.04 1.49 1.76 2jtrA20 ILE 22 HG13 -0.06 0.02 -0.03 -0.04 1.21 1.09 2jtrA20 ILE 22 HG23 -0.08 0.02 -0.05 -0.04 0.93 0.78 2jtrA20 ILE 22 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 2jtrA20 ASN 23 H -0.27 0.22 0.09 -0.55 8.53 8.03 2jtrA20 ASN 23 HA -0.54 0.09 0.74 -0.75 4.76 4.30 2jtrA20 ASN 23 HB2 -2.36 0.04 0.01 -0.04 2.88 0.52 2jtrA20 ASN 23 HB3 -0.62 0.03 0.17 -0.04 2.79 2.33 2jtrA20 ASN 23 HD21 -0.26 0.05 -0.05 -0.04 7.03 6.72 2jtrA20 ASN 23 HD22 -0.20 -0.09 -0.07 -0.04 7.74 7.35 2jtrA20 ILE 24 H -0.20 0.68 -0.03 -0.55 8.25 8.15 2jtrA20 ILE 24 HA -0.14 0.13 0.51 -0.75 4.18 3.93 2jtrA20 ILE 24 HB -0.11 -0.02 0.02 -0.04 1.89 1.74 2jtrA20 ILE 24 HG12 -0.12 -0.12 -0.70 -0.04 1.49 0.51 2jtrA20 ILE 24 HG13 -0.09 0.01 -0.17 -0.04 1.21 0.91 2jtrA20 ILE 24 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 2jtrA20 ILE 24 HD13 -0.09 0.04 -0.12 -0.04 0.88 0.66 2jtrA20 PRO 25 HA -0.09 0.13 0.36 -0.51 4.44 4.33 2jtrA20 PRO 25 HB2 -0.06 -0.14 -0.08 -0.04 2.28 1.96 2jtrA20 PRO 25 HB3 -0.05 0.00 -0.10 -0.04 2.02 1.83 2jtrA20 PRO 25 HG2 -0.08 0.01 0.04 -0.04 2.03 1.96 2jtrA20 PRO 25 HG3 -0.10 0.16 -0.04 -0.04 2.03 2.01 2jtrA20 PRO 25 HD2 -0.12 0.12 0.01 -0.04 3.68 3.65 2jtrA20 PRO 25 HD3 -0.20 0.11 -0.23 -0.04 3.65 3.29 2jtrA20 LEU 26 H -0.05 0.41 0.23 -0.55 8.37 8.41 2jtrA20 LEU 26 HA -0.05 0.12 0.29 -0.75 4.35 3.96 2jtrA20 LEU 26 HB2 -0.03 0.03 0.22 -0.04 1.64 1.81 2jtrA20 LEU 26 HB3 -0.03 -0.08 0.19 -0.04 1.64 1.68 2jtrA20 LEU 26 HG -0.02 0.04 -0.20 -0.04 1.64 1.41 2jtrA20 LEU 26 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.90 2jtrA20 LEU 26 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2jtrA20 LYS 27 H -0.03 0.05 -0.17 -0.55 8.42 7.70 2jtrA20 LYS 27 HA -0.02 0.10 0.37 -0.75 4.32 4.02 2jtrA20 LYS 27 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.75 2jtrA20 LYS 27 HB3 -0.02 0.08 0.01 -0.04 1.79 1.82 2jtrA20 LYS 27 HG2 -0.02 0.06 0.03 -0.04 1.46 1.50 2jtrA20 LYS 27 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.34 2jtrA20 LYS 27 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jtrA20 LYS 27 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2jtrA20 LYS 27 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2jtrA20 LYS 27 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2jtrA20 GLU 28 H -0.05 0.32 -0.48 -0.55 8.60 7.84 2jtrA20 GLU 28 HA -0.04 0.13 0.50 -0.75 4.29 4.13 2jtrA20 GLU 28 HB2 -0.07 0.09 -0.04 -0.04 2.09 2.03 2jtrA20 GLU 28 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.89 2jtrA20 GLU 28 HG2 -0.05 -0.15 -0.10 -0.04 2.34 2.00 2jtrA20 GLU 28 HG3 -0.07 0.04 -0.04 -0.04 2.34 2.24 2jtrA20 VAL 29 H -0.05 0.49 -0.12 -0.55 8.24 8.00 2jtrA20 VAL 29 HA -0.07 -0.03 0.26 -0.75 4.13 3.54 2jtrA20 VAL 29 HB -0.05 0.11 0.14 -0.04 2.12 2.28 2jtrA20 VAL 29 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 2jtrA20 VAL 29 HG23 -0.08 0.03 -0.11 -0.04 0.95 0.75 2jtrA20 LYS 30 H -0.03 0.24 -0.27 -0.55 8.42 7.81 2jtrA20 LYS 30 HA 0.00 0.05 0.17 -0.75 4.32 3.80 2jtrA20 LYS 30 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2jtrA20 LYS 30 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 2jtrA20 LYS 30 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 2jtrA20 LYS 30 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 2jtrA20 LYS 30 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2jtrA20 LYS 30 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2jtrA20 LYS 30 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2jtrA20 LYS 30 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2jtrA20 GLU 31 H -0.02 0.37 -0.40 -0.55 8.60 8.01 2jtrA20 GLU 31 HA 0.00 0.18 0.83 -0.75 4.29 4.55 2jtrA20 GLU 31 HB2 -0.02 0.02 0.03 -0.04 2.09 2.09 2jtrA20 GLU 31 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 2jtrA20 GLU 31 HG2 -0.00 0.08 -0.11 -0.04 2.34 2.26 2jtrA20 GLU 31 HG3 -0.01 -0.08 -0.28 -0.04 2.34 1.93 2jtrA20 ARG 32 H -0.02 0.31 0.09 -0.55 8.46 8.28 2jtrA20 ARG 32 HA -0.02 0.18 0.85 -0.75 4.34 4.60 2jtrA20 ARG 32 HB2 -0.04 -0.00 -0.18 -0.04 1.90 1.64 2jtrA20 ARG 32 HB3 -0.05 -0.03 -0.15 -0.04 1.80 1.52 2jtrA20 ARG 32 HG2 -0.05 -0.04 -0.02 -0.04 1.67 1.52 2jtrA20 ARG 32 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 2jtrA20 ARG 32 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.05 2jtrA20 ARG 32 HD3 -0.06 0.02 -0.00 -0.04 3.22 3.14 2jtrA20 ILE 33 H -0.04 0.52 0.21 -0.55 8.25 8.39 2jtrA20 ILE 33 HA -0.08 0.02 0.20 -0.75 4.18 3.56 2jtrA20 ILE 33 HB -0.11 -0.08 0.14 -0.04 1.89 1.80 2jtrA20 ILE 33 HG12 -0.35 0.01 -0.06 -0.04 1.49 1.05 2jtrA20 ILE 33 HG13 -0.28 0.05 -0.09 -0.04 1.21 0.84 2jtrA20 ILE 33 HG23 -0.09 0.02 -0.05 -0.04 0.93 0.77 2jtrA20 ILE 33 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 2jtrA20 ALA 34 H 0.03 0.12 -0.38 -0.55 8.40 7.63 2jtrA20 ALA 34 HA 0.13 0.29 0.14 -0.75 4.34 4.15 2jtrA20 ALA 34 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 2jtrA20 THR 35 H -0.01 0.44 -0.41 -0.55 8.28 7.74 2jtrA20 THR 35 HA -0.01 0.05 0.41 -0.75 4.39 4.08 2jtrA20 THR 35 HB -0.04 0.00 -0.00 -0.04 4.32 4.24 2jtrA20 THR 35 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.15 2jtrA20 ALA 36 H -0.04 0.29 -0.26 -0.55 8.40 7.84 2jtrA20 ALA 36 HA -0.10 0.09 0.53 -0.75 4.34 4.11 2jtrA20 ALA 36 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.24 2jtrA20 VAL 37 H -0.02 0.47 -0.17 -0.55 8.24 7.97 2jtrA20 VAL 37 HA 0.02 0.14 0.72 -0.75 4.13 4.25 2jtrA20 VAL 37 HB -0.04 -0.06 -0.04 -0.04 2.12 1.94 2jtrA20 VAL 37 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 2jtrA20 VAL 37 HG23 -0.10 -0.00 -0.31 -0.04 0.95 0.49 2jtrA20 PRO 38 HA 0.04 0.18 0.37 -0.51 4.44 4.53 2jtrA20 PRO 38 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 2jtrA20 PRO 38 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 2jtrA20 PRO 38 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.95 2jtrA20 PRO 38 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2jtrA20 PRO 38 HD2 0.01 0.08 0.06 -0.04 3.68 3.79 2jtrA20 PRO 38 HD3 -0.01 0.21 -0.39 -0.04 3.65 3.42 2jtrA20 ASP 39 H 0.06 0.24 -0.32 -0.55 8.40 7.83 2jtrA20 ASP 39 HA -0.06 0.16 0.44 -0.75 4.63 4.41 2jtrA20 ASP 39 HB2 -0.02 0.13 -0.02 -0.04 2.71 2.76 2jtrA20 ASP 39 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 2jtrA20 LYS 40 H -0.12 0.20 0.08 -0.55 8.42 8.02 2jtrA20 LYS 40 HA 0.07 0.08 0.22 -0.75 4.32 3.95 2jtrA20 LYS 40 HB2 0.04 -0.16 0.16 -0.04 1.87 1.86 2jtrA20 LYS 40 HB3 -0.25 0.12 0.09 -0.04 1.79 1.71 2jtrA20 LYS 40 HG2 -0.05 -0.13 0.05 -0.04 1.46 1.29 2jtrA20 LYS 40 HG3 0.06 0.01 -0.17 -0.04 1.46 1.32 2jtrA20 LYS 40 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 2jtrA20 LYS 40 HD3 -0.01 0.14 0.04 -0.04 1.68 1.81 2jtrA20 LYS 40 HE2 -0.06 0.02 0.04 -0.04 2.99 2.95 2jtrA20 LYS 40 HE3 -0.15 0.06 0.04 -0.04 2.99 2.90 2jtrA20 ASN 41 H -0.09 -0.00 -0.41 -0.55 8.53 7.48 2jtrA20 ASN 41 HA -0.81 0.04 0.23 -0.75 4.76 3.46 2jtrA20 ASN 41 HB2 -0.12 -0.05 0.03 -0.04 2.88 2.70 2jtrA20 ASN 41 HB3 -0.11 -0.01 -0.03 -0.04 2.79 2.60 2jtrA20 ASN 41 HD21 -0.07 -0.02 -0.15 -0.04 7.03 6.75 2jtrA20 ASN 41 HD22 -0.06 0.01 -0.06 -0.04 7.74 7.58 2jtrA20 ASP 42 H -0.06 0.20 -0.25 -0.55 8.40 7.74 2jtrA20 ASP 42 HA -0.04 0.11 0.49 -0.75 4.63 4.44 2jtrA20 ASP 42 HB2 0.03 -0.06 0.03 -0.04 2.71 2.66 2jtrA20 ASP 42 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 2jtrA20 THR 43 H -0.01 0.46 0.24 -0.55 8.28 8.43 2jtrA20 THR 43 HA 0.06 0.25 0.58 -0.75 4.39 4.52 2jtrA20 THR 43 HB -0.05 -0.16 0.25 -0.04 4.32 4.32 2jtrA20 THR 43 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.09 2jtrA20 VAL 44 H -0.01 0.73 0.36 -0.55 8.24 8.77 2jtrA20 VAL 44 HA -0.06 0.18 0.79 -0.75 4.13 4.28 2jtrA20 VAL 44 HB -0.08 -0.14 0.18 -0.04 2.12 2.04 2jtrA20 VAL 44 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 2jtrA20 VAL 44 HG23 -0.07 0.06 -0.20 -0.04 0.95 0.70 2jtrA20 LYS 45 H -0.25 0.69 0.27 -0.55 8.42 8.58 2jtrA20 LYS 45 HA -0.27 0.21 0.91 -0.75 4.32 4.41 2jtrA20 LYS 45 HB2 -1.22 -0.01 0.23 -0.04 1.87 0.83 2jtrA20 LYS 45 HB3 -1.27 -0.07 0.10 -0.04 1.79 0.50 2jtrA20 LYS 45 HG2 -0.58 0.06 -0.05 -0.04 1.46 0.85 2jtrA20 LYS 45 HG3 -1.29 -0.03 -0.05 -0.04 1.46 0.05 2jtrA20 LYS 45 HD2 -0.43 -0.04 -0.03 -0.04 1.69 1.15 2jtrA20 LYS 45 HD3 -0.29 0.03 -0.11 -0.04 1.68 1.28 2jtrA20 LYS 45 HE2 -0.14 0.01 -0.09 -0.04 2.99 2.73 2jtrA20 LYS 45 HE3 -0.20 0.04 -0.10 -0.04 2.99 2.69 2jtrA20 VAL 46 H -0.07 0.57 0.28 -0.55 8.24 8.48 2jtrA20 VAL 46 HA 0.03 0.27 0.85 -0.75 4.13 4.52 2jtrA20 VAL 46 HB -0.03 -0.11 0.04 -0.04 2.12 1.98 2jtrA20 VAL 46 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.81 2jtrA20 VAL 46 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 2jtrA20 TYR 47 H -0.07 0.60 0.42 -0.55 8.29 8.69 2jtrA20 TYR 47 HA 0.07 0.16 0.55 -0.75 4.56 4.58 2jtrA20 TYR 47 HB2 0.15 -0.02 -0.11 -0.04 3.06 3.04 2jtrA20 TYR 47 HB3 0.21 0.07 -0.27 -0.04 2.98 2.95 2jtrA20 TYR 47 HD2 0.23 0.09 -0.15 -0.04 7.15 7.29 2jtrA20 TYR 47 HE2 0.24 0.01 -0.21 -0.04 6.85 6.85 2jtrA20 CYS 48 H 0.21 0.36 0.19 -0.55 8.50 8.71 2jtrA20 CYS 48 HA -0.16 0.12 0.44 -0.75 4.58 4.23 2jtrA20 CYS 48 HB2 -0.02 -0.03 0.22 -0.04 2.97 3.10 2jtrA20 CYS 48 HB3 -0.07 0.17 -0.09 -0.04 2.97 2.93 2jtrA20 ASN 49 H 0.04 0.11 0.22 -0.55 8.53 8.37 2jtrA20 ASN 49 HA 0.10 0.18 0.45 -0.75 4.76 4.75 2jtrA20 ASN 49 HB2 0.05 0.01 0.21 -0.04 2.88 3.11 2jtrA20 ASN 49 HB3 0.04 -0.09 0.17 -0.04 2.79 2.88 2jtrA20 ASN 49 HD21 0.05 -0.06 -0.20 -0.04 7.03 6.79 2jtrA20 ASN 49 HD22 0.04 0.11 -0.01 -0.04 7.74 7.84 2jtrA20 ALA 50 H 0.06 -0.18 0.02 -0.55 8.40 7.75 2jtrA20 ALA 50 HA 0.07 0.22 0.78 -0.75 4.34 4.66 2jtrA20 ALA 50 HB3 0.04 0.05 -0.03 -0.04 1.41 1.42 2jtrA20 GLY 51 H 0.06 -0.24 0.05 -0.55 8.43 7.75 2jtrA20 GLY 51 HA2 0.07 0.17 0.21 -0.51 4.01 3.95 2jtrA20 GLY 51 HA3 0.05 0.35 0.69 -0.51 4.01 4.59 2jtrA20 ARG 52 H 0.03 0.14 0.07 -0.55 8.46 8.14 2jtrA20 ARG 52 HA 0.01 0.18 0.27 -0.75 4.34 4.05 2jtrA20 ARG 52 HB2 0.01 -0.11 0.18 -0.04 1.90 1.94 2jtrA20 ARG 52 HB3 0.01 0.12 0.03 -0.04 1.80 1.91 2jtrA20 ARG 52 HG2 0.01 0.10 0.02 -0.04 1.67 1.75 2jtrA20 ARG 52 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 2jtrA20 ARG 52 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 2jtrA20 ARG 52 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 2jtrA20 GLN 53 H 0.00 -0.01 0.00 -0.55 8.47 7.92 2jtrA20 GLN 53 HA -0.01 0.13 0.36 -0.75 4.36 4.09 2jtrA20 GLN 53 HB2 -0.03 -0.14 -0.10 -0.04 2.15 1.84 2jtrA20 GLN 53 HB3 -0.04 0.12 0.09 -0.04 2.02 2.15 2jtrA20 GLN 53 HG2 -0.01 -0.13 0.13 -0.04 2.40 2.35 2jtrA20 GLN 53 HG3 -0.02 0.11 0.18 -0.04 2.39 2.61 2jtrA20 GLN 53 HE21 -0.01 0.10 0.04 -0.04 6.97 7.06 2jtrA20 GLN 53 HE22 -0.02 -0.05 0.10 -0.04 7.69 7.68 2jtrA20 SER 54 H -0.00 -0.06 -0.48 -0.55 8.46 7.37 2jtrA20 SER 54 HA -0.03 0.13 0.37 -0.75 4.49 4.20 2jtrA20 SER 54 HB2 0.02 0.17 -0.30 -0.04 3.95 3.80 2jtrA20 SER 54 HB3 -0.02 0.04 -0.25 -0.04 3.93 3.66 2jtrA20 GLY 55 H 0.01 0.55 -0.01 -0.55 8.43 8.44 2jtrA20 GLY 55 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 2jtrA20 GLY 55 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 2jtrA20 GLN 56 H -0.00 0.61 -0.04 -0.55 8.47 8.48 2jtrA20 GLN 56 HA -0.00 0.04 0.43 -0.75 4.36 4.08 2jtrA20 GLN 56 HB2 -0.01 0.03 0.17 -0.04 2.15 2.30 2jtrA20 GLN 56 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2jtrA20 GLN 56 HG2 -0.00 0.02 0.04 -0.04 2.40 2.42 2jtrA20 GLN 56 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2jtrA20 GLN 56 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 2jtrA20 GLN 56 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2jtrA20 ALA 57 H -0.02 0.45 -0.23 -0.55 8.40 8.05 2jtrA20 ALA 57 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 2jtrA20 ALA 57 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 2jtrA20 LYS 58 H -0.02 0.40 -0.36 -0.55 8.42 7.89 2jtrA20 LYS 58 HA -0.02 0.01 0.38 -0.75 4.32 3.94 2jtrA20 LYS 58 HB2 -0.00 0.15 0.10 -0.04 1.87 2.08 2jtrA20 LYS 58 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 2jtrA20 LYS 58 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.27 2jtrA20 LYS 58 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 2jtrA20 LYS 58 HD2 -0.01 0.11 -0.09 -0.04 1.69 1.67 2jtrA20 LYS 58 HD3 -0.01 -0.18 -0.11 -0.04 1.68 1.34 2jtrA20 LYS 58 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 2jtrA20 LYS 58 HE3 -0.00 0.06 0.03 -0.04 2.99 3.03 2jtrA20 GLU 59 H -0.00 0.39 -0.31 -0.55 8.60 8.13 2jtrA20 GLU 59 HA 0.01 0.07 0.41 -0.75 4.29 4.02 2jtrA20 GLU 59 HB2 -0.00 0.08 0.20 -0.04 2.09 2.33 2jtrA20 GLU 59 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2jtrA20 GLU 59 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2jtrA20 GLU 59 HG3 -0.00 0.10 0.10 -0.04 2.34 2.50 2jtrA20 ILE 60 H -0.00 0.26 -0.00 -0.55 8.25 7.96 2jtrA20 ILE 60 HA 0.01 0.06 0.43 -0.75 4.18 3.94 2jtrA20 ILE 60 HB 0.01 0.02 0.06 -0.04 1.89 1.94 2jtrA20 ILE 60 HG12 -0.01 0.05 0.18 -0.04 1.49 1.66 2jtrA20 ILE 60 HG13 -0.02 0.06 -0.03 -0.04 1.21 1.18 2jtrA20 ILE 60 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 2jtrA20 ILE 60 HD13 -0.02 -0.04 0.02 -0.04 0.88 0.80 2jtrA20 LEU 61 H 0.00 0.57 -0.20 -0.55 8.37 8.20 2jtrA20 LEU 61 HA 0.11 0.02 0.35 -0.75 4.35 4.08 2jtrA20 LEU 61 HB2 -0.01 0.08 0.09 -0.04 1.64 1.74 2jtrA20 LEU 61 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2jtrA20 LEU 61 HG -0.08 0.00 -0.00 -0.04 1.64 1.51 2jtrA20 LEU 61 HD13 -0.15 -0.03 -0.16 -0.04 0.93 0.55 2jtrA20 LEU 61 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.35 2jtrA20 SER 62 H 0.04 0.51 -0.20 -0.55 8.46 8.25 2jtrA20 SER 62 HA 0.06 0.21 0.54 -0.75 4.49 4.55 2jtrA20 SER 62 HB2 0.02 0.08 0.20 -0.04 3.95 4.21 2jtrA20 SER 62 HB3 0.02 -0.05 0.09 -0.04 3.93 3.94 2jtrA20 GLU 63 H 0.03 0.41 -0.13 -0.55 8.60 8.37 2jtrA20 GLU 63 HA 0.02 0.03 0.43 -0.75 4.29 4.01 2jtrA20 GLU 63 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2jtrA20 GLU 63 HB3 0.02 0.07 0.18 -0.04 1.99 2.23 2jtrA20 GLU 63 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 2jtrA20 GLU 63 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2jtrA20 MET 64 H 0.07 0.56 -0.10 -0.55 8.47 8.46 2jtrA20 MET 64 HA 0.03 0.02 0.46 -0.75 4.52 4.28 2jtrA20 MET 64 HB2 0.25 0.02 0.11 -0.04 2.15 2.49 2jtrA20 MET 64 HB3 0.18 -0.05 0.07 -0.04 2.03 2.20 2jtrA20 MET 64 HG2 0.06 -0.01 0.03 -0.04 2.63 2.67 2jtrA20 MET 64 HG3 0.06 0.06 0.05 -0.04 2.56 2.69 2jtrA20 MET 64 HE3 0.11 0.03 -0.05 -0.04 2.10 2.14 2jtrA20 GLY 65 H 0.05 0.28 -0.66 -0.55 8.43 7.56 2jtrA20 GLY 65 HA2 -0.01 0.09 0.25 -0.51 4.01 3.84 2jtrA20 GLY 65 HA3 -0.07 0.03 0.46 -0.51 4.01 3.92 2jtrA20 TYR 66 H 0.20 0.53 0.05 -0.55 8.29 8.52 2jtrA20 TYR 66 HA 0.05 0.03 0.70 -0.75 4.56 4.58 2jtrA20 TYR 66 HB2 0.01 -0.02 -0.08 -0.04 3.06 2.94 2jtrA20 TYR 66 HB3 0.04 -0.08 -0.02 -0.04 2.98 2.89 2jtrA20 TYR 66 HD2 0.01 0.10 -0.05 -0.04 7.15 7.17 2jtrA20 TYR 66 HE2 -0.01 0.05 -0.20 -0.04 6.85 6.64 2jtrA20 THR 67 H 0.25 0.22 0.15 -0.55 8.28 8.35 2jtrA20 THR 67 HA 0.01 0.16 0.73 -0.75 4.39 4.53 2jtrA20 THR 67 HB -0.13 -0.02 0.10 -0.04 4.32 4.22 2jtrA20 THR 67 HG23 -0.00 0.03 -0.23 -0.04 1.22 0.99 2jtrA20 HIS 68 H 0.23 0.10 0.02 -0.55 8.41 8.21 2jtrA20 HIS 68 HA 0.01 0.16 0.76 -0.75 4.63 4.80 2jtrA20 HIS 68 HB2 0.05 0.27 0.00 -0.04 3.26 3.55 2jtrA20 HIS 68 HB3 0.01 -0.06 0.08 -0.04 3.20 3.19 2jtrA20 HIS 68 HD2 0.00 -0.03 0.01 -0.04 6.97 6.90 2jtrA20 HIS 68 HE1 0.00 -0.07 -0.12 -0.04 7.75 7.51 2jtrA20 VAL 69 H 0.03 0.22 -0.08 -0.55 8.24 7.86 2jtrA20 VAL 69 HA -0.02 0.23 0.99 -0.75 4.13 4.58 2jtrA20 VAL 69 HB 0.00 0.01 0.00 -0.04 2.12 2.09 2jtrA20 VAL 69 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.79 2jtrA20 VAL 69 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 2jtrA20 GLU 70 H -0.06 0.61 0.34 -0.55 8.60 8.95 2jtrA20 GLU 70 HA -0.02 0.09 0.45 -0.75 4.29 4.05 2jtrA20 GLU 70 HB2 -0.03 0.12 -0.12 -0.04 2.09 2.01 2jtrA20 GLU 70 HB3 -0.06 -0.02 -0.07 -0.04 1.99 1.80 2jtrA20 GLU 70 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 2jtrA20 GLU 70 HG3 -0.02 0.07 -0.26 -0.04 2.34 2.08 2jtrA20 ASN 71 H -0.01 0.19 0.09 -0.55 8.53 8.26 2jtrA20 ASN 71 HA 0.02 0.29 0.87 -0.75 4.76 5.18 2jtrA20 ASN 71 HB2 0.02 -0.03 -0.03 -0.04 2.88 2.79 2jtrA20 ASN 71 HB3 0.02 0.02 0.17 -0.04 2.79 2.96 2jtrA20 ASN 71 HD21 0.09 0.41 0.16 -0.04 7.03 7.65 2jtrA20 ASN 71 HD22 0.12 0.32 0.19 -0.04 7.74 8.32 2jtrA20 ALA 72 H 0.03 0.48 0.23 -0.55 8.40 8.59 2jtrA20 ALA 72 HA 0.01 0.09 0.35 -0.75 4.34 4.03 2jtrA20 ALA 72 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2jtrA20 GLY 73 H 0.15 0.20 -0.10 -0.55 8.43 8.13 2jtrA20 GLY 73 HA2 0.09 0.09 0.22 -0.51 4.01 3.89 2jtrA20 GLY 73 HA3 0.11 0.12 0.50 -0.51 4.01 4.23 2jtrA20 GLY 74 H 0.10 0.32 0.12 -0.55 8.43 8.42 2jtrA20 GLY 74 HA2 0.26 -0.01 0.51 -0.51 4.01 4.26 2jtrA20 GLY 74 HA3 0.13 -0.01 0.04 -0.51 4.01 3.65 2jtrA20 LEU 75 H 0.24 0.56 0.22 -0.55 8.37 8.85 2jtrA20 LEU 75 HA 0.02 0.05 0.26 -0.75 4.35 3.93 2jtrA20 LEU 75 HB2 0.26 -0.07 0.04 -0.04 1.64 1.83 2jtrA20 LEU 75 HB3 0.11 0.02 0.17 -0.04 1.64 1.90 2jtrA20 LEU 75 HG 0.12 0.01 -0.16 -0.04 1.64 1.56 2jtrA20 LEU 75 HD13 0.02 0.03 -0.23 -0.04 0.93 0.70 2jtrA20 LEU 75 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.74 2jtrA20 LYS 76 H 0.06 0.24 -0.07 -0.55 8.42 8.10 2jtrA20 LYS 76 HA 0.01 0.13 0.29 -0.75 4.32 3.99 2jtrA20 LYS 76 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 2jtrA20 LYS 76 HB3 0.02 0.04 0.14 -0.04 1.79 1.94 2jtrA20 LYS 76 HG2 0.04 0.01 0.12 -0.04 1.46 1.59 2jtrA20 LYS 76 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 2jtrA20 LYS 76 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2jtrA20 LYS 76 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 2jtrA20 LYS 76 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.91 2jtrA20 LYS 76 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2jtrA20 ASP 77 H 0.02 0.26 -0.52 -0.55 8.40 7.62 2jtrA20 ASP 77 HA 0.01 0.17 0.80 -0.75 4.63 4.85 2jtrA20 ASP 77 HB2 0.03 -0.02 -0.11 -0.04 2.71 2.56 2jtrA20 ASP 77 HB3 0.04 -0.16 0.08 -0.04 2.70 2.62 2jtrA20 ILE 78 H -0.00 0.36 0.14 -0.55 8.25 8.20 2jtrA20 ILE 78 HA -0.00 0.01 0.47 -0.75 4.18 3.90 2jtrA20 ILE 78 HB -0.15 0.07 0.02 -0.04 1.89 1.79 2jtrA20 ILE 78 HG12 0.17 0.08 -0.18 -0.04 1.49 1.53 2jtrA20 ILE 78 HG13 0.07 -0.10 -0.10 -0.04 1.21 1.03 2jtrA20 ILE 78 HG23 -0.37 -0.00 -0.11 -0.04 0.93 0.41 2jtrA20 ILE 78 HD13 -0.01 -0.05 -0.39 -0.04 0.88 0.39 2jtrA20 ALA 79 H -0.05 0.08 0.19 -0.55 8.40 8.06 2jtrA20 ALA 79 HA -0.06 0.15 0.34 -0.75 4.34 4.02 2jtrA20 ALA 79 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2jtrA20 MET 80 H -0.24 -0.09 -0.23 -0.55 8.47 7.37 2jtrA20 MET 80 HA -0.19 0.06 0.39 -0.75 4.52 4.02 2jtrA20 MET 80 HB2 -0.55 -0.08 -0.00 -0.04 2.15 1.47 2jtrA20 MET 80 HB3 -0.41 0.10 0.06 -0.04 2.03 1.74 2jtrA20 MET 80 HG2 -0.31 0.04 0.03 -0.04 2.63 2.35 2jtrA20 MET 80 HG3 -0.40 -0.10 0.01 -0.04 2.56 2.03 2jtrA20 MET 80 HE3 -0.53 0.02 -0.02 -0.04 2.10 1.53 2jtrA20 PRO 81 HA -0.11 0.11 0.53 -0.51 4.44 4.45 2jtrA20 PRO 81 HB2 -0.13 -0.04 -0.01 -0.04 2.28 2.06 2jtrA20 PRO 81 HB3 -0.10 0.05 0.14 -0.04 2.02 2.07 2jtrA20 PRO 81 HG2 -0.10 0.02 0.08 -0.04 2.03 1.99 2jtrA20 PRO 81 HG3 -0.09 0.06 0.11 -0.04 2.03 2.07 2jtrA20 PRO 81 HD2 -0.19 0.07 0.21 -0.04 3.68 3.73 2jtrA20 PRO 81 HD3 -0.14 0.14 0.21 -0.04 3.65 3.83 2jtrA20 LYS 82 H -0.11 0.21 0.24 -0.55 8.42 8.20 2jtrA20 LYS 82 HA -0.17 0.08 0.99 -0.75 4.32 4.46 2jtrA20 LYS 82 HB2 -0.09 -0.03 -0.02 -0.04 1.87 1.68 2jtrA20 LYS 82 HB3 -0.10 0.06 0.03 -0.04 1.79 1.73 2jtrA20 LYS 82 HG2 -0.06 -0.07 -0.17 -0.04 1.46 1.12 2jtrA20 LYS 82 HG3 -0.12 -0.01 -0.27 -0.04 1.46 1.02 2jtrA20 LYS 82 HD2 -0.11 -0.07 -0.17 -0.04 1.69 1.30 2jtrA20 LYS 82 HD3 -0.07 -0.06 -0.08 -0.04 1.68 1.42 2jtrA20 LYS 82 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.84 2jtrA20 LYS 82 HE3 -0.13 -0.12 -0.12 -0.04 2.99 2.58 2jtrA20 VAL 83 H -0.27 0.70 0.34 -0.55 8.24 8.45 2jtrA20 VAL 83 HA -0.14 0.13 0.70 -0.75 4.13 4.06 2jtrA20 VAL 83 HB -0.18 0.06 0.08 -0.04 2.12 2.04 2jtrA20 VAL 83 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.64 2jtrA20 VAL 83 HG23 -0.65 0.00 -0.15 -0.04 0.95 0.10 2jtrA20 LYS 84 H -0.10 0.21 0.18 -0.55 8.42 8.16 2jtrA20 LYS 84 HA -0.06 0.23 0.64 -0.75 4.32 4.38 2jtrA20 LYS 84 HB2 -0.05 -0.08 -0.01 -0.04 1.87 1.69 2jtrA20 LYS 84 HB3 -0.03 0.12 0.16 -0.04 1.79 2.00 2jtrA20 LYS 84 HG2 -0.04 0.07 0.06 -0.04 1.46 1.51 2jtrA20 LYS 84 HG3 -0.07 -0.13 -0.46 -0.04 1.46 0.77 2jtrA20 LYS 84 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 2jtrA20 LYS 84 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 2jtrA20 LYS 84 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2jtrA20 LYS 84 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2jtrA20 GLY 85 H -0.02 0.56 0.19 -0.55 8.43 8.62 2jtrA20 GLY 85 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2jtrA20 GLY 85 HA3 -0.01 0.16 0.25 -0.51 4.01 3.89