============================================================================= 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 -2.747 1.031 -8.886 -99.200 -91.000 TRP 4 1.040 5.165 3.078 -9.215 -99.200 -91.000 TRP6 4 1.020 5.047 0.681 -9.210 -99.200 -91.000 TYR 13 0.840 5.059 2.579 -21.481 -99.200 -91.000 HIS 17 0.900 7.853 1.248 -19.645 -99.200 -91.000 TYR 47 0.840 7.056 8.228 -15.409 -99.200 -91.000 TYR 66 0.840 -4.981 15.897 -3.514 -99.200 -91.000 HIS 68 0.900 -1.212 7.588 -0.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtsA16 ALA 1 HA -0.06 -0.04 0.14 -0.75 4.34 3.62 2jtsA16 ALA 1 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 2jtsA16 GLU 2 H -0.41 0.23 0.15 -0.55 8.60 8.03 2jtsA16 GLU 2 HA -0.34 0.28 0.66 -0.75 4.29 4.14 2jtsA16 GLU 2 HB2 -0.90 -0.04 -0.03 -0.04 2.09 1.08 2jtsA16 GLU 2 HB3 -1.01 -0.06 -0.12 -0.04 1.99 0.76 2jtsA16 GLU 2 HG2 -0.11 0.04 -0.04 -0.04 2.34 2.18 2jtsA16 GLU 2 HG3 -0.08 0.01 -0.45 -0.04 2.34 1.78 2jtsA16 HIS 3 H -0.36 0.60 0.11 -0.55 8.41 8.21 2jtsA16 HIS 3 HA -0.45 0.13 0.75 -0.75 4.63 4.31 2jtsA16 HIS 3 HB2 -0.18 0.06 0.09 -0.04 3.26 3.19 2jtsA16 HIS 3 HB3 -0.12 -0.03 0.00 -0.04 3.20 3.01 2jtsA16 HIS 3 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.85 2jtsA16 HIS 3 HE1 -0.09 -0.05 -0.06 -0.04 7.75 7.50 2jtsA16 TRP 4 H -0.37 0.24 -0.01 -0.55 7.97 7.28 2jtsA16 TRP 4 HA 0.11 0.15 0.79 -0.75 4.62 4.92 2jtsA16 TRP 4 HB2 0.10 0.01 -0.12 -0.04 3.23 3.19 2jtsA16 TRP 4 HB3 0.12 -0.05 -0.04 -0.04 3.23 3.21 2jtsA16 TRP 4 HD1 0.02 -0.03 -0.09 -0.04 7.22 7.08 2jtsA16 TRP 4 HE1 -0.01 0.01 -0.11 -0.04 10.20 10.05 2jtsA16 TRP 4 HE3 0.02 0.04 -0.28 -0.04 7.59 7.33 2jtsA16 TRP 4 HZ2 -0.03 -0.02 -0.06 -0.04 7.44 7.30 2jtsA16 TRP 4 HZ3 -0.03 -0.02 0.02 -0.04 7.13 7.06 2jtsA16 TRP 4 HH2 -0.04 -0.03 -0.01 -0.04 7.19 7.07 2jtsA16 ILE 5 H 0.32 0.72 0.37 -0.55 8.25 9.10 2jtsA16 ILE 5 HA 0.16 0.18 0.97 -0.75 4.18 4.74 2jtsA16 ILE 5 HB 0.07 -0.14 0.05 -0.04 1.89 1.82 2jtsA16 ILE 5 HG12 0.09 0.07 -0.23 -0.04 1.49 1.38 2jtsA16 ILE 5 HG13 0.04 -0.03 -0.15 -0.04 1.21 1.03 2jtsA16 ILE 5 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 2jtsA16 ILE 5 HD13 0.07 0.06 -0.31 -0.04 0.88 0.65 2jtsA16 ASP 6 H 0.08 0.75 0.25 -0.55 8.40 8.93 2jtsA16 ASP 6 HA -0.68 0.13 0.82 -0.75 4.63 4.15 2jtsA16 ASP 6 HB2 0.15 0.02 -0.01 -0.04 2.71 2.83 2jtsA16 ASP 6 HB3 0.03 0.10 -0.10 -0.04 2.70 2.69 2jtsA16 VAL 7 H -0.28 0.61 0.30 -0.55 8.24 8.31 2jtsA16 VAL 7 HA -0.08 0.41 0.64 -0.75 4.13 4.35 2jtsA16 VAL 7 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 2jtsA16 VAL 7 HG13 -0.03 0.09 -0.13 -0.04 0.97 0.86 2jtsA16 VAL 7 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.75 2jtsA16 ARG 8 H -0.12 0.16 -0.23 -0.55 8.46 7.72 2jtsA16 ARG 8 HA -0.05 0.17 0.92 -0.75 4.34 4.63 2jtsA16 ARG 8 HB2 -0.07 -0.17 0.18 -0.04 1.90 1.79 2jtsA16 ARG 8 HB3 -0.03 0.15 0.21 -0.04 1.80 2.10 2jtsA16 ARG 8 HG2 -0.02 0.04 0.23 -0.04 1.67 1.88 2jtsA16 ARG 8 HG3 -0.03 0.01 0.11 -0.04 1.67 1.72 2jtsA16 ARG 8 HD2 -0.00 -0.31 0.17 -0.04 3.22 3.04 2jtsA16 ARG 8 HD3 0.00 0.09 0.14 -0.04 3.22 3.41 2jtsA16 VAL 9 H -0.02 0.08 0.19 -0.55 8.24 7.94 2jtsA16 VAL 9 HA -0.03 0.22 0.67 -0.75 4.13 4.23 2jtsA16 VAL 9 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2jtsA16 VAL 9 HG13 -0.01 0.04 0.10 -0.04 0.97 1.05 2jtsA16 VAL 9 HG23 0.00 -0.02 0.10 -0.04 0.95 0.99 2jtsA16 PRO 10 HA -0.07 0.08 0.33 -0.51 4.44 4.27 2jtsA16 PRO 10 HB2 -0.06 0.08 0.01 -0.04 2.28 2.27 2jtsA16 PRO 10 HB3 -0.20 0.09 0.10 -0.04 2.02 1.98 2jtsA16 PRO 10 HG2 -0.03 0.03 0.04 -0.04 2.03 2.04 2jtsA16 PRO 10 HG3 -0.07 0.13 0.07 -0.04 2.03 2.13 2jtsA16 PRO 10 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 2jtsA16 PRO 10 HD3 -0.07 0.23 0.21 -0.04 3.65 3.98 2jtsA16 GLU 11 H 0.01 0.08 -0.42 -0.55 8.60 7.73 2jtsA16 GLU 11 HA 0.05 0.13 0.37 -0.75 4.29 4.09 2jtsA16 GLU 11 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 2jtsA16 GLU 11 HB3 0.03 0.08 0.01 -0.04 1.99 2.08 2jtsA16 GLU 11 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2jtsA16 GLU 11 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2jtsA16 GLN 12 H 0.06 0.24 -0.24 -0.55 8.47 7.99 2jtsA16 GLN 12 HA 0.07 0.14 0.51 -0.75 4.36 4.33 2jtsA16 GLN 12 HB2 0.08 0.04 0.11 -0.04 2.15 2.34 2jtsA16 GLN 12 HB3 0.05 -0.07 0.13 -0.04 2.02 2.09 2jtsA16 GLN 12 HG2 0.02 -0.25 0.08 -0.04 2.40 2.20 2jtsA16 GLN 12 HG3 0.07 0.12 0.08 -0.04 2.39 2.61 2jtsA16 GLN 12 HE21 -0.03 -0.09 -0.05 -0.04 6.97 6.76 2jtsA16 GLN 12 HE22 0.29 0.06 -0.08 -0.04 7.69 7.92 2jtsA16 TYR 13 H 0.21 0.06 -0.19 -0.55 8.29 7.81 2jtsA16 TYR 13 HA 0.19 0.15 0.06 -0.75 4.56 4.20 2jtsA16 TYR 13 HB2 0.03 -0.10 -0.01 -0.04 3.06 2.94 2jtsA16 TYR 13 HB3 -0.00 0.02 0.10 -0.04 2.98 3.06 2jtsA16 TYR 13 HD2 -0.04 -0.03 -0.26 -0.04 7.15 6.78 2jtsA16 TYR 13 HE2 -0.23 0.14 -0.16 -0.04 6.85 6.55 2jtsA16 GLN 14 H 0.24 0.47 -0.31 -0.55 8.47 8.32 2jtsA16 GLN 14 HA 0.17 -0.07 0.44 -0.75 4.36 4.15 2jtsA16 GLN 14 HB2 0.15 -0.01 0.04 -0.04 2.15 2.29 2jtsA16 GLN 14 HB3 0.10 0.16 0.10 -0.04 2.02 2.33 2jtsA16 GLN 14 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.38 2jtsA16 GLN 14 HG3 0.06 0.04 -0.14 -0.04 2.39 2.31 2jtsA16 GLN 14 HE21 0.06 0.04 0.19 -0.04 6.97 7.23 2jtsA16 GLN 14 HE22 0.07 -0.15 0.03 -0.04 7.69 7.60 2jtsA16 GLN 15 H 0.09 0.35 -0.25 -0.55 8.47 8.12 2jtsA16 GLN 15 HA 0.03 0.02 0.47 -0.75 4.36 4.12 2jtsA16 GLN 15 HB2 0.04 0.06 0.15 -0.04 2.15 2.35 2jtsA16 GLN 15 HB3 0.02 -0.05 0.07 -0.04 2.02 2.03 2jtsA16 GLN 15 HG2 0.05 0.15 0.23 -0.04 2.40 2.79 2jtsA16 GLN 15 HG3 0.03 -0.09 0.06 -0.04 2.39 2.36 2jtsA16 GLN 15 HE21 0.05 0.50 0.15 -0.04 6.97 7.64 2jtsA16 GLN 15 HE22 0.04 -0.07 -0.01 -0.04 7.69 7.60 2jtsA16 GLU 16 H 0.05 0.47 0.00 -0.55 8.60 8.58 2jtsA16 GLU 16 HA -0.11 0.19 0.10 -0.75 4.29 3.72 2jtsA16 GLU 16 HB2 -0.13 -0.04 -0.15 -0.04 2.09 1.73 2jtsA16 GLU 16 HB3 -0.07 0.15 0.01 -0.04 1.99 2.04 2jtsA16 GLU 16 HG2 -0.00 -0.10 -0.19 -0.04 2.34 2.00 2jtsA16 GLU 16 HG3 -0.04 -0.04 -0.34 -0.04 2.34 1.88 2jtsA16 HIS 17 H -0.43 0.68 0.25 -0.55 8.41 8.37 2jtsA16 HIS 17 HA 0.08 -0.01 0.67 -0.75 4.63 4.62 2jtsA16 HIS 17 HB2 0.09 -0.03 -0.05 -0.04 3.26 3.23 2jtsA16 HIS 17 HB3 -0.17 -0.09 -0.08 -0.04 3.20 2.81 2jtsA16 HIS 17 HD2 -0.10 0.09 -0.22 -0.04 6.97 6.70 2jtsA16 HIS 17 HE1 -0.38 0.17 -0.33 -0.04 7.75 7.17 2jtsA16 VAL 18 H -0.11 0.02 0.02 -0.55 8.24 7.63 2jtsA16 VAL 18 HA -0.30 0.23 0.52 -0.75 4.13 3.83 2jtsA16 VAL 18 HB -0.39 -0.10 -0.01 -0.04 2.12 1.58 2jtsA16 VAL 18 HG13 -0.50 0.05 -0.16 -0.04 0.97 0.33 2jtsA16 VAL 18 HG23 -0.81 -0.01 -0.08 -0.04 0.95 0.01 2jtsA16 GLN 19 H -0.30 0.66 0.25 -0.55 8.47 8.53 2jtsA16 GLN 19 HA -0.16 -0.01 0.24 -0.75 4.36 3.68 2jtsA16 GLN 19 HB2 -0.23 -0.03 -0.19 -0.04 2.15 1.67 2jtsA16 GLN 19 HB3 -0.30 0.01 0.06 -0.04 2.02 1.75 2jtsA16 GLN 19 HG2 -0.11 -0.01 -0.05 -0.04 2.40 2.19 2jtsA16 GLN 19 HG3 -0.13 -0.02 -0.08 -0.04 2.39 2.12 2jtsA16 GLN 19 HE21 0.01 -0.02 -0.18 -0.04 6.97 6.73 2jtsA16 GLN 19 HE22 0.02 0.00 -0.16 -0.04 7.69 7.51 2jtsA16 GLY 20 H 0.13 0.14 0.17 -0.55 8.43 8.32 2jtsA16 GLY 20 HA2 0.20 0.01 0.33 -0.51 4.01 4.04 2jtsA16 GLY 20 HA3 0.26 0.11 0.53 -0.51 4.01 4.39 2jtsA16 ALA 21 H 0.27 0.42 -0.21 -0.55 8.40 8.33 2jtsA16 ALA 21 HA 0.45 0.29 0.47 -0.75 4.34 4.80 2jtsA16 ALA 21 HB3 0.46 -0.07 -0.15 -0.04 1.41 1.60 2jtsA16 ILE 22 H 0.24 0.30 0.28 -0.55 8.25 8.52 2jtsA16 ILE 22 HA 0.07 0.12 0.80 -0.75 4.18 4.42 2jtsA16 ILE 22 HB 0.04 0.00 0.00 -0.04 1.89 1.89 2jtsA16 ILE 22 HG12 0.16 0.21 0.12 -0.04 1.49 1.93 2jtsA16 ILE 22 HG13 0.08 -0.13 -0.00 -0.04 1.21 1.11 2jtsA16 ILE 22 HG23 0.12 0.06 -0.14 -0.04 0.93 0.93 2jtsA16 ILE 22 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 2jtsA16 ASN 23 H -0.20 0.19 0.13 -0.55 8.53 8.10 2jtsA16 ASN 23 HA -0.13 0.09 0.60 -0.75 4.76 4.57 2jtsA16 ASN 23 HB2 -0.56 -0.04 0.07 -0.04 2.88 2.31 2jtsA16 ASN 23 HB3 -0.29 0.04 0.19 -0.04 2.79 2.68 2jtsA16 ASN 23 HD21 -0.15 -0.11 -0.17 -0.04 7.03 6.56 2jtsA16 ASN 23 HD22 -0.10 0.19 -0.05 -0.04 7.74 7.74 2jtsA16 ILE 24 H -0.07 0.76 0.24 -0.55 8.25 8.63 2jtsA16 ILE 24 HA -0.05 0.12 0.65 -0.75 4.18 4.14 2jtsA16 ILE 24 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 2jtsA16 ILE 24 HG12 -0.02 0.12 -0.25 -0.04 1.49 1.29 2jtsA16 ILE 24 HG13 -0.01 -0.00 -0.60 -0.04 1.21 0.57 2jtsA16 ILE 24 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 2jtsA16 ILE 24 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 2jtsA16 PRO 25 HA -0.05 0.07 0.01 -0.51 4.44 3.95 2jtsA16 PRO 25 HB2 -0.03 -0.08 -0.07 -0.04 2.28 2.05 2jtsA16 PRO 25 HB3 -0.04 -0.04 -0.12 -0.04 2.02 1.78 2jtsA16 PRO 25 HG2 -0.05 0.04 0.00 -0.04 2.03 1.99 2jtsA16 PRO 25 HG3 -0.06 0.18 0.01 -0.04 2.03 2.11 2jtsA16 PRO 25 HD2 -0.05 0.09 0.06 -0.04 3.68 3.75 2jtsA16 PRO 25 HD3 -0.07 0.20 -0.20 -0.04 3.65 3.54 2jtsA16 LEU 26 H -0.04 0.48 0.23 -0.55 8.37 8.49 2jtsA16 LEU 26 HA -0.03 0.08 0.42 -0.75 4.35 4.07 2jtsA16 LEU 26 HB2 -0.03 0.12 0.26 -0.04 1.64 1.94 2jtsA16 LEU 26 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 2jtsA16 LEU 26 HG -0.02 0.05 -0.11 -0.04 1.64 1.52 2jtsA16 LEU 26 HD13 -0.02 0.03 0.00 -0.04 0.93 0.90 2jtsA16 LEU 26 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 2jtsA16 LYS 27 H -0.02 0.04 -0.32 -0.55 8.42 7.55 2jtsA16 LYS 27 HA -0.02 0.11 0.38 -0.75 4.32 4.04 2jtsA16 LYS 27 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.76 2jtsA16 LYS 27 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 2jtsA16 LYS 27 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 2jtsA16 LYS 27 HG3 -0.02 -0.11 0.02 -0.04 1.46 1.30 2jtsA16 LYS 27 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2jtsA16 LYS 27 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 2jtsA16 LYS 27 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2jtsA16 LYS 27 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 2jtsA16 GLU 28 H -0.02 0.47 -0.31 -0.55 8.60 8.19 2jtsA16 GLU 28 HA -0.02 0.19 0.78 -0.75 4.29 4.48 2jtsA16 GLU 28 HB2 -0.03 0.07 -0.07 -0.04 2.09 2.03 2jtsA16 GLU 28 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2jtsA16 GLU 28 HG2 -0.02 0.10 -0.23 -0.04 2.34 2.15 2jtsA16 GLU 28 HG3 -0.02 -0.13 -0.24 -0.04 2.34 1.91 2jtsA16 VAL 29 H -0.02 0.43 0.01 -0.55 8.24 8.11 2jtsA16 VAL 29 HA -0.02 0.02 0.23 -0.75 4.13 3.61 2jtsA16 VAL 29 HB -0.02 0.13 -0.05 -0.04 2.12 2.14 2jtsA16 VAL 29 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 2jtsA16 VAL 29 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 2jtsA16 LYS 30 H -0.01 0.14 -0.47 -0.55 8.42 7.52 2jtsA16 LYS 30 HA -0.01 0.08 0.20 -0.75 4.32 3.83 2jtsA16 LYS 30 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 2jtsA16 LYS 30 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.68 2jtsA16 LYS 30 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 2jtsA16 LYS 30 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2jtsA16 LYS 30 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 2jtsA16 LYS 30 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2jtsA16 LYS 30 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2jtsA16 LYS 30 HE3 -0.01 0.05 0.03 -0.04 2.99 3.03 2jtsA16 GLU 31 H -0.01 0.35 -0.29 -0.55 8.60 8.10 2jtsA16 GLU 31 HA -0.01 0.22 0.86 -0.75 4.29 4.61 2jtsA16 GLU 31 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2jtsA16 GLU 31 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 2jtsA16 GLU 31 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.29 2jtsA16 GLU 31 HG3 -0.01 -0.08 -0.26 -0.04 2.34 1.95 2jtsA16 ARG 32 H -0.02 0.52 0.14 -0.55 8.46 8.55 2jtsA16 ARG 32 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2jtsA16 ARG 32 HB2 -0.02 0.02 -0.11 -0.04 1.90 1.75 2jtsA16 ARG 32 HB3 -0.02 0.02 0.01 -0.04 1.80 1.76 2jtsA16 ARG 32 HG2 -0.02 0.01 0.01 -0.04 1.67 1.64 2jtsA16 ARG 32 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 2jtsA16 ARG 32 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2jtsA16 ARG 32 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.99 2jtsA16 ILE 33 H -0.02 0.30 -0.49 -0.55 8.25 7.49 2jtsA16 ILE 33 HA -0.03 0.01 0.41 -0.75 4.18 3.81 2jtsA16 ILE 33 HB -0.01 0.06 0.04 -0.04 1.89 1.94 2jtsA16 ILE 33 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 2jtsA16 ILE 33 HG13 -0.03 0.08 -0.20 -0.04 1.21 1.03 2jtsA16 ILE 33 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2jtsA16 ILE 33 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 2jtsA16 ALA 34 H -0.02 0.46 -0.31 -0.55 8.40 7.99 2jtsA16 ALA 34 HA -0.03 0.13 0.14 -0.75 4.34 3.83 2jtsA16 ALA 34 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 2jtsA16 THR 35 H -0.03 0.12 -0.23 -0.55 8.28 7.60 2jtsA16 THR 35 HA -0.03 0.10 0.50 -0.75 4.39 4.21 2jtsA16 THR 35 HB -0.02 0.00 -0.02 -0.04 4.32 4.24 2jtsA16 THR 35 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 2jtsA16 ALA 36 H -0.04 0.45 -0.14 -0.55 8.40 8.13 2jtsA16 ALA 36 HA -0.03 0.00 0.35 -0.75 4.34 3.90 2jtsA16 ALA 36 HB3 -0.03 -0.03 0.00 -0.04 1.41 1.31 2jtsA16 VAL 37 H -0.10 0.60 -0.33 -0.55 8.24 7.87 2jtsA16 VAL 37 HA -0.35 0.13 0.68 -0.75 4.13 3.84 2jtsA16 VAL 37 HB -0.15 -0.00 0.01 -0.04 2.12 1.94 2jtsA16 VAL 37 HG13 -0.29 -0.02 -0.26 -0.04 0.97 0.36 2jtsA16 VAL 37 HG23 -0.35 -0.00 -0.28 -0.04 0.95 0.28 2jtsA16 PRO 38 HA -0.05 0.23 0.41 -0.51 4.44 4.53 2jtsA16 PRO 38 HB2 -0.04 -0.05 -0.02 -0.04 2.28 2.14 2jtsA16 PRO 38 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 2jtsA16 PRO 38 HG2 -0.03 -0.04 0.02 -0.04 2.03 1.94 2jtsA16 PRO 38 HG3 -0.04 0.13 0.03 -0.04 2.03 2.11 2jtsA16 PRO 38 HD2 -0.10 0.03 0.07 -0.04 3.68 3.63 2jtsA16 PRO 38 HD3 -0.10 0.29 -0.42 -0.04 3.65 3.38 2jtsA16 ASP 39 H -0.08 0.14 -0.57 -0.55 8.40 7.35 2jtsA16 ASP 39 HA -0.03 0.14 0.76 -0.75 4.63 4.75 2jtsA16 ASP 39 HB2 -0.02 0.07 -0.06 -0.04 2.71 2.66 2jtsA16 ASP 39 HB3 -0.03 0.01 0.09 -0.04 2.70 2.74 2jtsA16 LYS 40 H -0.03 0.27 -0.03 -0.55 8.42 8.08 2jtsA16 LYS 40 HA -0.04 0.16 0.27 -0.75 4.32 3.96 2jtsA16 LYS 40 HB2 -0.00 0.04 0.01 -0.04 1.87 1.87 2jtsA16 LYS 40 HB3 0.02 -0.15 0.11 -0.04 1.79 1.73 2jtsA16 LYS 40 HG2 -0.03 0.09 -0.06 -0.04 1.46 1.42 2jtsA16 LYS 40 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.41 2jtsA16 LYS 40 HD2 0.02 0.16 -0.08 -0.04 1.69 1.74 2jtsA16 LYS 40 HD3 0.02 -0.11 -0.10 -0.04 1.68 1.45 2jtsA16 LYS 40 HE2 0.01 -0.02 -0.16 -0.04 2.99 2.78 2jtsA16 LYS 40 HE3 -0.01 0.00 -0.23 -0.04 2.99 2.71 2jtsA16 ASN 41 H -0.00 0.01 -0.66 -0.55 8.53 7.33 2jtsA16 ASN 41 HA 0.06 0.03 0.50 -0.75 4.76 4.60 2jtsA16 ASN 41 HB2 -0.01 -0.03 0.00 -0.04 2.88 2.80 2jtsA16 ASN 41 HB3 0.01 0.00 -0.07 -0.04 2.79 2.69 2jtsA16 ASN 41 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.90 2jtsA16 ASN 41 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.59 2jtsA16 ASP 42 H 0.01 0.40 -0.17 -0.55 8.40 8.09 2jtsA16 ASP 42 HA 0.07 0.08 0.60 -0.75 4.63 4.63 2jtsA16 ASP 42 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 2jtsA16 ASP 42 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.61 2jtsA16 THR 43 H -0.08 0.29 0.10 -0.55 8.28 8.04 2jtsA16 THR 43 HA -0.81 0.18 0.35 -0.75 4.39 3.36 2jtsA16 THR 43 HB -0.23 -0.12 0.24 -0.04 4.32 4.17 2jtsA16 THR 43 HG23 -0.35 -0.03 -0.05 -0.04 1.22 0.75 2jtsA16 VAL 44 H -0.19 0.64 0.40 -0.55 8.24 8.54 2jtsA16 VAL 44 HA -0.07 0.24 0.98 -0.75 4.13 4.52 2jtsA16 VAL 44 HB -0.00 -0.14 0.14 -0.04 2.12 2.08 2jtsA16 VAL 44 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 2jtsA16 VAL 44 HG23 -0.06 0.09 -0.17 -0.04 0.95 0.77 2jtsA16 LYS 45 H 0.02 0.66 0.25 -0.55 8.42 8.79 2jtsA16 LYS 45 HA 0.09 0.32 1.01 -0.75 4.32 4.99 2jtsA16 LYS 45 HB2 0.22 -0.00 0.02 -0.04 1.87 2.06 2jtsA16 LYS 45 HB3 0.28 -0.09 -0.01 -0.04 1.79 1.93 2jtsA16 LYS 45 HG2 0.10 0.02 -0.10 -0.04 1.46 1.43 2jtsA16 LYS 45 HG3 0.01 0.04 -0.46 -0.04 1.46 1.01 2jtsA16 LYS 45 HD2 0.32 -0.00 -0.15 -0.04 1.69 1.82 2jtsA16 LYS 45 HD3 0.28 -0.05 -0.10 -0.04 1.68 1.77 2jtsA16 LYS 45 HE2 0.10 -0.00 -0.09 -0.04 2.99 2.96 2jtsA16 LYS 45 HE3 0.05 0.05 -0.11 -0.04 2.99 2.94 2jtsA16 VAL 46 H 0.10 0.61 0.39 -0.55 8.24 8.78 2jtsA16 VAL 46 HA 0.12 0.25 0.96 -0.75 4.13 4.69 2jtsA16 VAL 46 HB 0.02 -0.08 0.08 -0.04 2.12 2.10 2jtsA16 VAL 46 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 2jtsA16 VAL 46 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 2jtsA16 TYR 47 H 0.01 0.70 0.48 -0.55 8.29 8.92 2jtsA16 TYR 47 HA 0.05 0.29 0.69 -0.75 4.56 4.83 2jtsA16 TYR 47 HB2 0.05 -0.11 -0.22 -0.04 3.06 2.74 2jtsA16 TYR 47 HB3 0.08 0.07 -0.27 -0.04 2.98 2.82 2jtsA16 TYR 47 HD2 0.09 0.01 -0.15 -0.04 7.15 7.06 2jtsA16 TYR 47 HE2 0.12 0.05 -0.21 -0.04 6.85 6.77 2jtsA16 CYS 48 H 0.10 0.25 0.35 -0.55 8.50 8.66 2jtsA16 CYS 48 HA -0.26 0.20 0.64 -0.75 4.58 4.40 2jtsA16 CYS 48 HB2 -0.05 0.02 0.11 -0.04 2.97 3.01 2jtsA16 CYS 48 HB3 -0.08 0.19 -0.25 -0.04 2.97 2.79 2jtsA16 ASN 49 H -0.00 0.19 0.19 -0.55 8.53 8.36 2jtsA16 ASN 49 HA 0.09 0.15 0.41 -0.75 4.76 4.65 2jtsA16 ASN 49 HB2 0.04 0.01 0.19 -0.04 2.88 3.08 2jtsA16 ASN 49 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 2jtsA16 ASN 49 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 2jtsA16 ASN 49 HD22 0.02 0.10 -0.01 -0.04 7.74 7.81 2jtsA16 ALA 50 H 0.03 -0.08 -0.19 -0.55 8.40 7.61 2jtsA16 ALA 50 HA 0.04 0.33 0.82 -0.75 4.34 4.77 2jtsA16 ALA 50 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2jtsA16 GLY 51 H 0.05 0.02 -0.05 -0.55 8.43 7.91 2jtsA16 GLY 51 HA2 0.06 0.23 0.10 -0.51 4.01 3.88 2jtsA16 GLY 51 HA3 0.04 0.26 0.24 -0.51 4.01 4.03 2jtsA16 ARG 52 H 0.02 0.55 -0.46 -0.55 8.46 8.01 2jtsA16 ARG 52 HA 0.01 0.17 0.39 -0.75 4.34 4.15 2jtsA16 ARG 52 HB2 0.01 0.14 0.10 -0.04 1.90 2.10 2jtsA16 ARG 52 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 2jtsA16 ARG 52 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 2jtsA16 ARG 52 HG3 0.00 -0.05 -0.22 -0.04 1.67 1.36 2jtsA16 ARG 52 HD2 0.00 0.05 0.02 -0.04 3.22 3.26 2jtsA16 ARG 52 HD3 0.00 0.06 -0.02 -0.04 3.22 3.22 2jtsA16 GLN 53 H 0.00 0.03 -0.18 -0.55 8.47 7.78 2jtsA16 GLN 53 HA -0.01 0.18 0.38 -0.75 4.36 4.16 2jtsA16 GLN 53 HB2 -0.02 -0.12 0.04 -0.04 2.15 2.01 2jtsA16 GLN 53 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 2jtsA16 GLN 53 HG2 -0.00 0.08 -0.04 -0.04 2.40 2.39 2jtsA16 GLN 53 HG3 -0.00 -0.07 0.03 -0.04 2.39 2.31 2jtsA16 GLN 53 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2jtsA16 GLN 53 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 2jtsA16 SER 54 H 0.00 -0.01 -0.41 -0.55 8.46 7.50 2jtsA16 SER 54 HA -0.01 0.11 0.56 -0.75 4.49 4.38 2jtsA16 SER 54 HB2 0.05 0.26 -0.20 -0.04 3.95 4.01 2jtsA16 SER 54 HB3 -0.01 -0.11 -0.32 -0.04 3.93 3.45 2jtsA16 GLY 55 H 0.01 0.43 -0.19 -0.55 8.43 8.14 2jtsA16 GLY 55 HA2 0.00 0.06 0.48 -0.51 4.01 4.04 2jtsA16 GLY 55 HA3 0.00 0.12 0.35 -0.51 4.01 3.97 2jtsA16 GLN 56 H -0.01 0.38 -0.12 -0.55 8.47 8.17 2jtsA16 GLN 56 HA -0.02 0.06 0.41 -0.75 4.36 4.05 2jtsA16 GLN 56 HB2 -0.01 0.09 0.19 -0.04 2.15 2.37 2jtsA16 GLN 56 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2jtsA16 GLN 56 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 2jtsA16 GLN 56 HG3 -0.01 0.12 0.01 -0.04 2.39 2.47 2jtsA16 GLN 56 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.96 2jtsA16 GLN 56 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2jtsA16 ALA 57 H -0.02 0.52 -0.11 -0.55 8.40 8.25 2jtsA16 ALA 57 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2jtsA16 ALA 57 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2jtsA16 LYS 58 H -0.02 0.42 -0.42 -0.55 8.42 7.85 2jtsA16 LYS 58 HA -0.04 0.03 0.51 -0.75 4.32 4.06 2jtsA16 LYS 58 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 2jtsA16 LYS 58 HB3 -0.04 0.11 0.13 -0.04 1.79 1.95 2jtsA16 LYS 58 HG2 -0.15 0.02 -0.27 -0.04 1.46 1.01 2jtsA16 LYS 58 HG3 -0.11 -0.04 -0.05 -0.04 1.46 1.22 2jtsA16 LYS 58 HD2 0.01 -0.13 -0.16 -0.04 1.69 1.36 2jtsA16 LYS 58 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.56 2jtsA16 LYS 58 HE2 -0.10 0.02 -0.14 -0.04 2.99 2.73 2jtsA16 LYS 58 HE3 0.05 0.06 -0.02 -0.04 2.99 3.05 2jtsA16 GLU 59 H -0.05 0.53 -0.05 -0.55 8.60 8.48 2jtsA16 GLU 59 HA -0.10 0.03 0.41 -0.75 4.29 3.88 2jtsA16 GLU 59 HB2 -0.04 0.06 0.20 -0.04 2.09 2.28 2jtsA16 GLU 59 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 2jtsA16 GLU 59 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 2jtsA16 GLU 59 HG3 -0.04 0.13 0.05 -0.04 2.34 2.43 2jtsA16 ILE 60 H -0.04 0.59 -0.14 -0.55 8.25 8.12 2jtsA16 ILE 60 HA -0.03 0.02 0.44 -0.75 4.18 3.86 2jtsA16 ILE 60 HB -0.02 0.11 0.16 -0.04 1.89 2.10 2jtsA16 ILE 60 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.44 2jtsA16 ILE 60 HG13 -0.02 0.10 0.03 -0.04 1.21 1.29 2jtsA16 ILE 60 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 2jtsA16 ILE 60 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.77 2jtsA16 LEU 61 H -0.04 0.54 -0.15 -0.55 8.37 8.17 2jtsA16 LEU 61 HA 0.01 0.04 0.37 -0.75 4.35 4.02 2jtsA16 LEU 61 HB2 -0.02 0.08 0.17 -0.04 1.64 1.83 2jtsA16 LEU 61 HB3 0.05 -0.07 0.03 -0.04 1.64 1.61 2jtsA16 LEU 61 HG -0.01 0.06 -0.00 -0.04 1.64 1.65 2jtsA16 LEU 61 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.79 2jtsA16 LEU 61 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2jtsA16 SER 62 H -0.15 0.63 -0.17 -0.55 8.46 8.22 2jtsA16 SER 62 HA -0.40 -0.04 0.43 -0.75 4.49 3.74 2jtsA16 SER 62 HB2 -0.22 0.07 0.13 -0.04 3.95 3.88 2jtsA16 SER 62 HB3 -0.45 -0.03 0.05 -0.04 3.93 3.46 2jtsA16 GLU 63 H -0.05 0.43 -0.21 -0.55 8.60 8.22 2jtsA16 GLU 63 HA 0.00 0.03 0.54 -0.75 4.29 4.11 2jtsA16 GLU 63 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 2jtsA16 GLU 63 HB3 -0.01 0.10 0.19 -0.04 1.99 2.22 2jtsA16 GLU 63 HG2 0.00 0.03 -0.14 -0.04 2.34 2.20 2jtsA16 GLU 63 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2jtsA16 MET 64 H 0.01 0.47 -0.02 -0.55 8.47 8.38 2jtsA16 MET 64 HA 0.02 0.01 0.28 -0.75 4.52 4.07 2jtsA16 MET 64 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2jtsA16 MET 64 HB3 0.01 -0.01 0.13 -0.04 2.03 2.11 2jtsA16 MET 64 HG2 0.01 -0.03 0.02 -0.04 2.63 2.58 2jtsA16 MET 64 HG3 0.03 0.05 0.14 -0.04 2.56 2.74 2jtsA16 MET 64 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 2jtsA16 GLY 65 H 0.09 0.38 -0.09 -0.55 8.43 8.26 2jtsA16 GLY 65 HA2 0.10 0.07 0.23 -0.51 4.01 3.89 2jtsA16 GLY 65 HA3 0.05 0.07 0.78 -0.51 4.01 4.40 2jtsA16 TYR 66 H 0.32 0.29 0.18 -0.55 8.29 8.52 2jtsA16 TYR 66 HA 0.01 -0.01 0.46 -0.75 4.56 4.27 2jtsA16 TYR 66 HB2 0.02 -0.16 0.05 -0.04 3.06 2.93 2jtsA16 TYR 66 HB3 0.01 0.02 -0.26 -0.04 2.98 2.71 2jtsA16 TYR 66 HD2 0.02 0.01 0.00 -0.04 7.15 7.14 2jtsA16 TYR 66 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2jtsA16 THR 67 H 0.00 -0.02 0.17 -0.55 8.28 7.88 2jtsA16 THR 67 HA -0.40 0.16 0.62 -0.75 4.39 4.01 2jtsA16 THR 67 HB -0.09 -0.01 -0.02 -0.04 4.32 4.16 2jtsA16 THR 67 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.98 2jtsA16 HIS 68 H 0.07 0.24 0.16 -0.55 8.41 8.34 2jtsA16 HIS 68 HA -0.01 0.15 0.70 -0.75 4.63 4.71 2jtsA16 HIS 68 HB2 -0.04 -0.04 -0.17 -0.04 3.26 2.97 2jtsA16 HIS 68 HB3 -0.02 0.26 -0.14 -0.04 3.20 3.26 2jtsA16 HIS 68 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 2jtsA16 HIS 68 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 2jtsA16 VAL 69 H 0.25 0.05 0.05 -0.55 8.24 8.05 2jtsA16 VAL 69 HA 0.06 0.20 0.92 -0.75 4.13 4.55 2jtsA16 VAL 69 HB 0.26 -0.02 0.05 -0.04 2.12 2.36 2jtsA16 VAL 69 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 2jtsA16 VAL 69 HG23 0.10 -0.02 0.04 -0.04 0.95 1.03 2jtsA16 GLU 70 H 0.05 0.64 0.37 -0.55 8.60 9.12 2jtsA16 GLU 70 HA 0.09 0.10 0.68 -0.75 4.29 4.41 2jtsA16 GLU 70 HB2 0.10 0.09 -0.19 -0.04 2.09 2.05 2jtsA16 GLU 70 HB3 0.05 0.03 0.02 -0.04 1.99 2.06 2jtsA16 GLU 70 HG2 0.07 -0.01 -0.39 -0.04 2.34 1.97 2jtsA16 GLU 70 HG3 0.08 -0.02 0.01 -0.04 2.34 2.37 2jtsA16 ASN 71 H 0.05 0.23 0.09 -0.55 8.53 8.35 2jtsA16 ASN 71 HA 0.07 0.14 0.97 -0.75 4.76 5.19 2jtsA16 ASN 71 HB2 0.03 0.03 0.01 -0.04 2.88 2.91 2jtsA16 ASN 71 HB3 0.03 0.02 0.16 -0.04 2.79 2.97 2jtsA16 ASN 71 HD21 0.08 0.37 0.16 -0.04 7.03 7.59 2jtsA16 ASN 71 HD22 0.07 0.13 0.14 -0.04 7.74 8.03 2jtsA16 ALA 72 H 0.12 0.34 0.11 -0.55 8.40 8.42 2jtsA16 ALA 72 HA 0.08 0.11 0.37 -0.75 4.34 4.15 2jtsA16 ALA 72 HB3 0.14 -0.00 -0.09 -0.04 1.41 1.42 2jtsA16 GLY 73 H 0.12 0.28 -0.05 -0.55 8.43 8.23 2jtsA16 GLY 73 HA2 0.06 0.08 0.19 -0.51 4.01 3.82 2jtsA16 GLY 73 HA3 0.06 0.14 0.63 -0.51 4.01 4.33 2jtsA16 GLY 74 H 0.07 0.32 0.15 -0.55 8.43 8.43 2jtsA16 GLY 74 HA2 0.20 -0.09 0.81 -0.51 4.01 4.42 2jtsA16 GLY 74 HA3 0.10 -0.02 0.26 -0.51 4.01 3.84 2jtsA16 LEU 75 H 0.24 0.60 0.21 -0.55 8.37 8.88 2jtsA16 LEU 75 HA -0.01 0.09 0.27 -0.75 4.35 3.95 2jtsA16 LEU 75 HB2 0.40 -0.10 -0.05 -0.04 1.64 1.84 2jtsA16 LEU 75 HB3 0.14 0.01 0.10 -0.04 1.64 1.85 2jtsA16 LEU 75 HG 0.16 0.08 -0.10 -0.04 1.64 1.74 2jtsA16 LEU 75 HD13 0.02 0.03 -0.23 -0.04 0.93 0.70 2jtsA16 LEU 75 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 2jtsA16 LYS 76 H 0.06 0.08 -0.12 -0.55 8.42 7.89 2jtsA16 LYS 76 HA 0.01 0.14 0.39 -0.75 4.32 4.11 2jtsA16 LYS 76 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 2jtsA16 LYS 76 HB3 0.03 0.01 0.13 -0.04 1.79 1.91 2jtsA16 LYS 76 HG2 0.04 -0.16 -0.02 -0.04 1.46 1.27 2jtsA16 LYS 76 HG3 0.02 0.05 -0.25 -0.04 1.46 1.24 2jtsA16 LYS 76 HD2 0.03 0.05 0.11 -0.04 1.69 1.84 2jtsA16 LYS 76 HD3 0.02 -0.07 0.04 -0.04 1.68 1.64 2jtsA16 LYS 76 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 2jtsA16 LYS 76 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 2jtsA16 ASP 77 H 0.02 0.20 -0.73 -0.55 8.40 7.33 2jtsA16 ASP 77 HA 0.00 0.19 0.78 -0.75 4.63 4.85 2jtsA16 ASP 77 HB2 0.02 -0.03 -0.16 -0.04 2.71 2.50 2jtsA16 ASP 77 HB3 0.03 -0.33 0.09 -0.04 2.70 2.46 2jtsA16 ILE 78 H -0.02 0.39 0.15 -0.55 8.25 8.22 2jtsA16 ILE 78 HA -0.03 0.06 0.43 -0.75 4.18 3.88 2jtsA16 ILE 78 HB -0.15 0.00 0.00 -0.04 1.89 1.70 2jtsA16 ILE 78 HG12 -0.01 0.10 -0.21 -0.04 1.49 1.33 2jtsA16 ILE 78 HG13 0.01 -0.10 -0.18 -0.04 1.21 0.90 2jtsA16 ILE 78 HG23 -0.17 -0.01 -0.22 -0.04 0.93 0.49 2jtsA16 ILE 78 HD13 -0.07 -0.05 -0.35 -0.04 0.88 0.38 2jtsA16 ALA 79 H -0.05 0.14 0.03 -0.55 8.40 7.96 2jtsA16 ALA 79 HA -0.07 0.18 0.76 -0.75 4.34 4.46 2jtsA16 ALA 79 HB3 -0.04 0.01 0.08 -0.04 1.41 1.43 2jtsA16 MET 80 H -0.13 0.38 -0.06 -0.55 8.47 8.12 2jtsA16 MET 80 HA -0.13 0.15 0.61 -0.75 4.52 4.40 2jtsA16 MET 80 HB2 -0.26 -0.08 -0.10 -0.04 2.15 1.68 2jtsA16 MET 80 HB3 -0.30 0.09 0.07 -0.04 2.03 1.85 2jtsA16 MET 80 HG2 -0.14 0.08 0.02 -0.04 2.63 2.54 2jtsA16 MET 80 HG3 -0.12 -0.11 -0.45 -0.04 2.56 1.84 2jtsA16 MET 80 HE3 -0.75 0.02 -0.04 -0.04 2.10 1.29 2jtsA16 PRO 81 HA -0.13 0.07 0.52 -0.51 4.44 4.38 2jtsA16 PRO 81 HB2 -0.19 -0.02 0.03 -0.04 2.28 2.06 2jtsA16 PRO 81 HB3 -0.13 0.05 0.09 -0.04 2.02 1.99 2jtsA16 PRO 81 HG2 -0.14 0.05 0.08 -0.04 2.03 1.98 2jtsA16 PRO 81 HG3 -0.11 0.05 0.08 -0.04 2.03 2.01 2jtsA16 PRO 81 HD2 -0.22 0.11 0.21 -0.04 3.68 3.74 2jtsA16 PRO 81 HD3 -0.13 0.15 0.16 -0.04 3.65 3.79 2jtsA16 LYS 82 H -0.15 0.26 0.24 -0.55 8.42 8.22 2jtsA16 LYS 82 HA -0.26 0.19 0.87 -0.75 4.32 4.37 2jtsA16 LYS 82 HB2 -0.14 -0.02 -0.02 -0.04 1.87 1.65 2jtsA16 LYS 82 HB3 -0.17 -0.03 -0.17 -0.04 1.79 1.38 2jtsA16 LYS 82 HG2 -0.21 -0.12 -0.38 -0.04 1.46 0.71 2jtsA16 LYS 82 HG3 -0.19 0.15 -0.60 -0.04 1.46 0.79 2jtsA16 LYS 82 HD2 -0.10 -0.01 -0.10 -0.04 1.69 1.43 2jtsA16 LYS 82 HD3 -0.10 -0.07 -0.18 -0.04 1.68 1.29 2jtsA16 LYS 82 HE2 -0.18 -0.17 -0.11 -0.04 2.99 2.49 2jtsA16 LYS 82 HE3 -0.14 0.06 -0.08 -0.04 2.99 2.80 2jtsA16 VAL 83 H -0.47 0.56 0.28 -0.55 8.24 8.06 2jtsA16 VAL 83 HA -0.20 0.11 0.80 -0.75 4.13 4.09 2jtsA16 VAL 83 HB -0.23 0.12 0.06 -0.04 2.12 2.03 2jtsA16 VAL 83 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 2jtsA16 VAL 83 HG23 -0.49 -0.01 -0.07 -0.04 0.95 0.33 2jtsA16 LYS 84 H -0.14 0.08 0.17 -0.55 8.42 7.97 2jtsA16 LYS 84 HA -0.09 0.18 0.39 -0.75 4.32 4.05 2jtsA16 LYS 84 HB2 -0.04 -0.07 0.08 -0.04 1.87 1.81 2jtsA16 LYS 84 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 2jtsA16 LYS 84 HG2 -0.05 0.29 0.12 -0.04 1.46 1.78 2jtsA16 LYS 84 HG3 -0.06 -0.10 0.11 -0.04 1.46 1.37 2jtsA16 LYS 84 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.62 2jtsA16 LYS 84 HD3 -0.01 0.02 0.09 -0.04 1.68 1.74 2jtsA16 LYS 84 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.92 2jtsA16 LYS 84 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.91 2jtsA16 GLY 85 H 0.04 0.50 0.10 -0.55 8.43 8.52 2jtsA16 GLY 85 HA2 0.09 0.07 0.22 -0.51 4.01 3.88 2jtsA16 GLY 85 HA3 0.15 -0.04 0.14 -0.51 4.01 3.75