============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 35 0.840 55.709 12.997 -15.717 -99.200 -91.000 TYR 41 0.840 48.032 12.519 -8.549 -99.200 -91.000 HIS 46 0.900 46.321 21.100 -13.679 -99.200 -91.000 HIS 48 0.900 41.191 21.724 -14.570 -99.200 -91.000 PHE 70 1.000 49.451 13.084 -0.740 -99.200 -91.000 HIS 74 0.900 45.850 9.900 0.903 -99.200 -91.000 PHE 78 1.000 49.715 19.683 -0.890 -99.200 -91.000 HIS 81 0.900 37.725 21.786 -5.652 -99.200 -91.000 HIS 91 0.900 30.902 9.405 -8.335 -99.200 -91.000 PHE 101 1.000 57.069 8.961 3.967 -99.200 -91.000 PHE 106 1.000 41.402 14.276 10.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jabB1 SER 12 HA 0.01 -0.03 0.23 -0.75 4.49 3.94 2jabB1 SER 12 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2jabB1 SER 12 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2jabB1 ASP 13 H 0.00 0.28 0.13 -0.55 8.40 8.27 2jabB1 ASP 13 HA 0.01 0.09 0.50 -0.75 4.63 4.47 2jabB1 ASP 13 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 2jabB1 ASP 13 HB3 0.00 -0.00 0.17 -0.04 2.70 2.83 2jabB1 LEU 14 H 0.01 0.22 0.03 -0.55 8.37 8.08 2jabB1 LEU 14 HA 0.01 0.10 0.52 -0.75 4.35 4.23 2jabB1 LEU 14 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 2jabB1 LEU 14 HB3 0.01 0.01 0.01 -0.04 1.64 1.62 2jabB1 LEU 14 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 2jabB1 LEU 14 HD13 0.00 0.04 -0.10 -0.04 0.93 0.83 2jabB1 LEU 14 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2jabB1 GLY 15 H 0.01 0.12 -0.48 -0.55 8.43 7.52 2jabB1 GLY 15 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 2jabB1 GLY 15 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 2jabB1 LYS 16 H 0.01 0.62 -0.10 -0.55 8.42 8.39 2jabB1 LYS 16 HA 0.02 -0.00 0.45 -0.75 4.32 4.03 2jabB1 LYS 16 HB2 0.01 0.13 0.16 -0.04 1.87 2.14 2jabB1 LYS 16 HB3 0.01 0.11 0.16 -0.04 1.79 2.04 2jabB1 LYS 16 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.32 2jabB1 LYS 16 HG3 0.02 -0.05 0.04 -0.04 1.46 1.44 2jabB1 LYS 16 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2jabB1 LYS 16 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 2jabB1 LYS 16 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2jabB1 LYS 16 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2jabB1 LYS 17 H 0.01 0.46 -0.22 -0.55 8.42 8.12 2jabB1 LYS 17 HA 0.01 0.01 0.35 -0.75 4.32 3.94 2jabB1 LYS 17 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 2jabB1 LYS 17 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2jabB1 LYS 17 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2jabB1 LYS 17 HG3 0.01 0.22 0.07 -0.04 1.46 1.72 2jabB1 LYS 17 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2jabB1 LYS 17 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2jabB1 LYS 17 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.85 2jabB1 LYS 17 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jabB1 LEU 18 H 0.01 0.58 -0.23 -0.55 8.37 8.18 2jabB1 LEU 18 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 2jabB1 LEU 18 HB2 0.01 0.02 0.01 -0.04 1.64 1.63 2jabB1 LEU 18 HB3 0.02 0.13 0.09 -0.04 1.64 1.83 2jabB1 LEU 18 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 2jabB1 LEU 18 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2jabB1 LEU 18 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 2jabB1 LEU 19 H 0.03 0.65 -0.11 -0.55 8.37 8.39 2jabB1 LEU 19 HA 0.04 -0.03 0.43 -0.75 4.35 4.04 2jabB1 LEU 19 HB2 0.04 0.13 0.14 -0.04 1.64 1.90 2jabB1 LEU 19 HB3 0.05 -0.08 -0.03 -0.04 1.64 1.53 2jabB1 LEU 19 HG 0.03 0.07 -0.04 -0.04 1.64 1.66 2jabB1 LEU 19 HD13 0.03 -0.04 -0.39 -0.04 0.93 0.49 2jabB1 LEU 19 HD23 0.04 0.02 -0.13 -0.04 0.89 0.79 2jabB1 GLU 20 H 0.03 0.62 -0.18 -0.55 8.60 8.52 2jabB1 GLU 20 HA 0.03 -0.00 0.33 -0.75 4.29 3.90 2jabB1 GLU 20 HB2 0.02 0.11 0.14 -0.04 2.09 2.31 2jabB1 GLU 20 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.91 2jabB1 GLU 20 HG2 0.03 -0.04 0.00 -0.04 2.34 2.29 2jabB1 GLU 20 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 2jabB1 ALA 21 H 0.02 0.55 -0.22 -0.55 8.40 8.20 2jabB1 ALA 21 HA -0.01 0.00 0.35 -0.75 4.34 3.93 2jabB1 ALA 21 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2jabB1 ALA 22 H 0.03 0.64 -0.17 -0.55 8.40 8.35 2jabB1 ALA 22 HA 0.05 -0.05 0.39 -0.75 4.34 3.98 2jabB1 ALA 22 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 2jabB1 ARG 23 H 0.08 0.62 -0.12 -0.55 8.46 8.49 2jabB1 ARG 23 HA 0.26 0.03 0.32 -0.75 4.34 4.20 2jabB1 ARG 23 HB2 0.06 0.12 0.10 -0.04 1.90 2.15 2jabB1 ARG 23 HB3 0.11 -0.03 -0.06 -0.04 1.80 1.78 2jabB1 ARG 23 HG2 0.10 -0.06 -0.02 -0.04 1.67 1.66 2jabB1 ARG 23 HG3 0.07 0.17 -0.02 -0.04 1.67 1.85 2jabB1 ARG 23 HD2 0.05 0.01 -0.06 -0.04 3.22 3.18 2jabB1 ARG 23 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 2jabB1 ALA 24 H 0.02 0.38 -0.31 -0.55 8.40 7.94 2jabB1 ALA 24 HA -0.05 0.14 0.56 -0.75 4.34 4.24 2jabB1 ALA 24 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.39 2jabB1 GLY 25 H -0.05 0.33 -0.53 -0.55 8.43 7.63 2jabB1 GLY 25 HA2 -0.70 -0.02 0.26 -0.51 4.01 3.04 2jabB1 GLY 25 HA3 -0.65 0.06 0.47 -0.51 4.01 3.37 2jabB1 GLN 26 H -0.10 0.68 -0.06 -0.55 8.47 8.45 2jabB1 GLN 26 HA -0.08 0.15 0.66 -0.75 4.36 4.33 2jabB1 GLN 26 HB2 -0.04 -0.01 0.18 -0.04 2.15 2.24 2jabB1 GLN 26 HB3 -0.04 -0.14 0.08 -0.04 2.02 1.89 2jabB1 GLN 26 HG2 -0.06 0.11 -0.26 -0.04 2.40 2.15 2jabB1 GLN 26 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.29 2jabB1 GLN 26 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.84 2jabB1 GLN 26 HE22 -0.06 0.26 -0.13 -0.04 7.69 7.72 2jabB1 ASP 27 H -0.09 0.39 0.13 -0.55 8.40 8.29 2jabB1 ASP 27 HA -0.05 0.04 0.13 -0.75 4.63 4.00 2jabB1 ASP 27 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 2jabB1 ASP 27 HB3 -0.03 0.03 -0.07 -0.04 2.70 2.59 2jabB1 ASP 28 H -0.03 0.13 -0.10 -0.55 8.40 7.85 2jabB1 ASP 28 HA -0.01 0.12 0.35 -0.75 4.63 4.33 2jabB1 ASP 28 HB2 -0.02 0.00 0.06 -0.04 2.71 2.72 2jabB1 ASP 28 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2jabB1 GLU 29 H -0.02 0.08 -0.33 -0.55 8.60 7.78 2jabB1 GLU 29 HA -0.01 0.08 0.50 -0.75 4.29 4.10 2jabB1 GLU 29 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2jabB1 GLU 29 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 2jabB1 GLU 29 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.30 2jabB1 GLU 29 HG3 -0.01 0.00 -0.11 -0.04 2.34 2.19 2jabB1 VAL 30 H -0.02 0.58 -0.12 -0.55 8.24 8.13 2jabB1 VAL 30 HA -0.00 0.01 0.44 -0.75 4.13 3.83 2jabB1 VAL 30 HB -0.02 0.14 0.08 -0.04 2.12 2.28 2jabB1 VAL 30 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 2jabB1 VAL 30 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 2jabB1 ARG 31 H -0.01 0.42 -0.25 -0.55 8.46 8.07 2jabB1 ARG 31 HA -0.00 0.03 0.33 -0.75 4.34 3.95 2jabB1 ARG 31 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 2jabB1 ARG 31 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.77 2jabB1 ARG 31 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 2jabB1 ARG 31 HG3 -0.01 0.13 0.03 -0.04 1.67 1.78 2jabB1 ARG 31 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.06 2jabB1 ARG 31 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 2jabB1 ILE 32 H -0.01 0.46 -0.15 -0.55 8.25 8.01 2jabB1 ILE 32 HA -0.00 0.02 0.32 -0.75 4.18 3.77 2jabB1 ILE 32 HB -0.00 0.05 0.16 -0.04 1.89 2.06 2jabB1 ILE 32 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 2jabB1 ILE 32 HG13 -0.00 0.12 0.09 -0.04 1.21 1.37 2jabB1 ILE 32 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2jabB1 ILE 32 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.74 2jabB1 LEU 33 H -0.00 0.57 -0.21 -0.55 8.37 8.19 2jabB1 LEU 33 HA 0.00 0.01 0.36 -0.75 4.35 3.96 2jabB1 LEU 33 HB2 0.00 0.11 0.10 -0.04 1.64 1.81 2jabB1 LEU 33 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.49 2jabB1 LEU 33 HG 0.00 0.06 -0.01 -0.04 1.64 1.65 2jabB1 LEU 33 HD13 0.00 -0.03 -0.32 -0.04 0.93 0.54 2jabB1 LEU 33 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2jabB1 MET 34 H -0.00 0.63 -0.11 -0.55 8.47 8.44 2jabB1 MET 34 HA 0.00 0.03 0.48 -0.75 4.52 4.28 2jabB1 MET 34 HB2 -0.00 0.09 0.13 -0.04 2.15 2.33 2jabB1 MET 34 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.99 2jabB1 MET 34 HG2 -0.00 0.13 -0.00 -0.04 2.63 2.71 2jabB1 MET 34 HG3 -0.00 -0.06 -0.12 -0.04 2.56 2.33 2jabB1 MET 34 HE3 0.00 0.01 -0.15 -0.04 2.10 1.91 2jabB1 ALA 35 H 0.00 0.57 -0.12 -0.55 8.40 8.30 2jabB1 ALA 35 HA 0.00 0.02 0.40 -0.75 4.34 4.00 2jabB1 ALA 35 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 2jabB1 ASN 36 H 0.00 0.29 -0.44 -0.55 8.53 7.83 2jabB1 ASN 36 HA 0.00 0.10 0.60 -0.75 4.76 4.71 2jabB1 ASN 36 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2jabB1 ASN 36 HB3 0.00 -0.09 0.13 -0.04 2.79 2.79 2jabB1 ASN 36 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.87 2jabB1 ASN 36 HD22 0.00 0.33 -0.02 -0.04 7.74 8.01 2jabB1 GLY 37 H 0.00 0.48 -0.42 -0.55 8.43 7.94 2jabB1 GLY 37 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 2jabB1 GLY 37 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 2jabB1 ALA 38 H 0.00 0.53 -0.04 -0.55 8.40 8.35 2jabB1 ALA 38 HA 0.01 -0.11 0.30 -0.75 4.34 3.78 2jabB1 ALA 38 HB3 0.01 -0.01 -0.18 -0.04 1.41 1.18 2jabB1 ASP 39 H 0.01 0.01 0.07 -0.55 8.40 7.93 2jabB1 ASP 39 HA 0.01 0.14 0.58 -0.75 4.63 4.60 2jabB1 ASP 39 HB2 0.01 0.10 0.14 -0.04 2.71 2.92 2jabB1 ASP 39 HB3 0.01 -0.10 0.18 -0.04 2.70 2.74 2jabB1 VAL 40 H 0.01 0.30 0.20 -0.55 8.24 8.20 2jabB1 VAL 40 HA 0.01 0.04 0.25 -0.75 4.13 3.67 2jabB1 VAL 40 HB 0.00 0.18 0.11 -0.04 2.12 2.37 2jabB1 VAL 40 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2jabB1 VAL 40 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.82 2jabB1 ASN 41 H 0.01 0.07 -0.42 -0.55 8.53 7.63 2jabB1 ASN 41 HA 0.02 0.11 0.82 -0.75 4.76 4.95 2jabB1 ASN 41 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 2jabB1 ASN 41 HB3 0.01 0.01 0.16 -0.04 2.79 2.94 2jabB1 ASN 41 HD21 0.01 0.32 0.03 -0.04 7.03 7.35 2jabB1 ASN 41 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2jabB1 ALA 42 H 0.01 0.39 -0.29 -0.55 8.40 7.97 2jabB1 ALA 42 HA 0.01 0.01 0.43 -0.75 4.34 4.03 2jabB1 ALA 42 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2jabB1 LYS 43 H 0.01 0.13 0.16 -0.55 8.42 8.17 2jabB1 LYS 43 HA 0.01 0.32 0.80 -0.75 4.32 4.70 2jabB1 LYS 43 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2jabB1 LYS 43 HB3 -0.00 0.04 -0.08 -0.04 1.79 1.70 2jabB1 LYS 43 HG2 -0.01 -0.00 -0.33 -0.04 1.46 1.08 2jabB1 LYS 43 HG3 0.00 0.09 -0.18 -0.04 1.46 1.33 2jabB1 LYS 43 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2jabB1 LYS 43 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 2jabB1 LYS 43 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.97 2jabB1 LYS 43 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2jabB1 ASP 44 H 0.04 0.52 0.19 -0.55 8.40 8.60 2jabB1 ASP 44 HA 0.05 0.19 0.68 -0.75 4.63 4.80 2jabB1 ASP 44 HB2 0.14 -0.08 0.19 -0.04 2.71 2.92 2jabB1 ASP 44 HB3 0.08 0.10 0.07 -0.04 2.70 2.90 2jabB1 GLU 45 H 0.07 0.17 0.15 -0.55 8.60 8.45 2jabB1 GLU 45 HA -0.04 0.19 0.37 -0.75 4.29 4.05 2jabB1 GLU 45 HB2 -0.14 0.06 0.12 -0.04 2.09 2.09 2jabB1 GLU 45 HB3 -0.05 0.03 0.11 -0.04 1.99 2.04 2jabB1 GLU 45 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.32 2jabB1 GLU 45 HG3 -0.50 0.03 -0.12 -0.04 2.34 1.71 2jabB1 TYR 46 H 0.26 -0.01 -0.27 -0.55 8.29 7.71 2jabB1 TYR 46 HA -0.04 0.19 0.63 -0.75 4.56 4.59 2jabB1 TYR 46 HB2 -0.04 -0.08 -0.03 -0.04 3.06 2.86 2jabB1 TYR 46 HB3 -0.06 0.03 0.10 -0.04 2.98 3.02 2jabB1 TYR 46 HD2 -0.02 -0.06 0.01 -0.04 7.15 7.05 2jabB1 TYR 46 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2jabB1 GLY 47 H 0.03 0.43 -0.51 -0.55 8.43 7.84 2jabB1 GLY 47 HA2 -0.01 0.11 0.22 -0.51 4.01 3.81 2jabB1 GLY 47 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2jabB1 LEU 48 H 0.02 -0.08 -0.20 -0.55 8.37 7.56 2jabB1 LEU 48 HA -0.16 0.24 0.74 -0.75 4.35 4.42 2jabB1 LEU 48 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2jabB1 LEU 48 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.40 2jabB1 LEU 48 HG -0.07 0.04 -0.35 -0.04 1.64 1.21 2jabB1 LEU 48 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.71 2jabB1 LEU 48 HD23 -0.71 0.03 -0.14 -0.04 0.89 0.04 2jabB1 THR 49 H -0.01 0.08 0.12 -0.55 8.28 7.92 2jabB1 THR 49 HA 0.03 0.56 0.80 -0.75 4.39 5.03 2jabB1 THR 49 HB 0.04 0.05 0.14 -0.04 4.32 4.50 2jabB1 THR 49 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 2jabB1 PRO 50 HA 0.07 0.04 0.42 -0.51 4.44 4.46 2jabB1 PRO 50 HB2 0.03 0.07 0.05 -0.04 2.28 2.39 2jabB1 PRO 50 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 2jabB1 PRO 50 HG2 0.02 0.14 -0.01 -0.04 2.03 2.14 2jabB1 PRO 50 HG3 0.03 -0.02 -0.07 -0.04 2.03 1.94 2jabB1 PRO 50 HD2 0.03 0.21 0.28 -0.04 3.68 4.15 2jabB1 PRO 50 HD3 0.03 0.54 0.21 -0.04 3.65 4.40 2jabB1 LEU 51 H 0.05 0.23 -0.17 -0.55 8.37 7.93 2jabB1 LEU 51 HA 0.03 0.07 0.33 -0.75 4.35 4.02 2jabB1 LEU 51 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 2jabB1 LEU 51 HB3 0.06 0.01 -0.00 -0.04 1.64 1.66 2jabB1 LEU 51 HG 0.03 -0.04 -0.23 -0.04 1.64 1.35 2jabB1 LEU 51 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2jabB1 LEU 51 HD23 0.02 0.05 -0.28 -0.04 0.89 0.64 2jabB1 TYR 52 H 0.18 0.12 -0.31 -0.55 8.29 7.73 2jabB1 TYR 52 HA 0.01 0.04 0.33 -0.75 4.56 4.19 2jabB1 TYR 52 HB2 0.02 0.03 0.01 -0.04 3.06 3.07 2jabB1 TYR 52 HB3 0.01 0.05 0.10 -0.04 2.98 3.10 2jabB1 TYR 52 HD2 0.01 0.05 -0.29 -0.04 7.15 6.88 2jabB1 TYR 52 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 2jabB1 LEU 53 H 0.16 0.47 -0.17 -0.55 8.37 8.29 2jabB1 LEU 53 HA 0.03 0.03 0.24 -0.75 4.35 3.90 2jabB1 LEU 53 HB2 0.10 0.06 0.01 -0.04 1.64 1.77 2jabB1 LEU 53 HB3 0.10 0.03 -0.10 -0.04 1.64 1.63 2jabB1 LEU 53 HG 0.15 -0.01 -0.10 -0.04 1.64 1.64 2jabB1 LEU 53 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2jabB1 LEU 53 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2jabB1 ALA 54 H 0.06 0.56 -0.21 -0.55 8.40 8.27 2jabB1 ALA 54 HA 0.19 0.14 0.38 -0.75 4.34 4.30 2jabB1 ALA 54 HB3 0.08 -0.00 0.01 -0.04 1.41 1.46 2jabB1 THR 55 H -0.04 0.54 -0.21 -0.55 8.28 8.02 2jabB1 THR 55 HA -0.12 -0.06 0.35 -0.75 4.39 3.81 2jabB1 THR 55 HB -0.17 0.12 0.17 -0.04 4.32 4.39 2jabB1 THR 55 HG23 -0.11 0.00 -0.13 -0.04 1.22 0.94 2jabB1 ALA 56 H -0.23 0.61 -0.15 -0.55 8.40 8.09 2jabB1 ALA 56 HA -0.18 -0.01 0.32 -0.75 4.34 3.71 2jabB1 ALA 56 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 2jabB1 HIS 57 H -0.15 0.30 -0.40 -0.55 8.41 7.61 2jabB1 HIS 57 HA -0.17 0.14 0.67 -0.75 4.63 4.51 2jabB1 HIS 57 HB2 -0.56 0.03 0.11 -0.04 3.26 2.80 2jabB1 HIS 57 HB3 -0.96 -0.07 0.08 -0.04 3.20 2.22 2jabB1 HIS 57 HD2 0.05 0.01 0.00 -0.04 6.97 6.98 2jabB1 HIS 57 HE1 -0.00 -0.06 -0.00 -0.04 7.75 7.64 2jabB1 GLY 58 H -0.13 0.46 -0.35 -0.55 8.43 7.86 2jabB1 GLY 58 HA2 -0.20 -0.04 0.28 -0.51 4.01 3.54 2jabB1 GLY 58 HA3 0.03 0.07 0.48 -0.51 4.01 4.08 2jabB1 HIS 59 H -0.11 0.61 -0.12 -0.55 8.41 8.24 2jabB1 HIS 59 HA 0.00 0.10 0.57 -0.75 4.63 4.55 2jabB1 HIS 59 HB2 0.01 0.02 0.19 -0.04 3.26 3.44 2jabB1 HIS 59 HB3 -0.00 -0.19 0.09 -0.04 3.20 3.05 2jabB1 HIS 59 HD2 0.05 0.20 0.08 -0.04 6.97 7.25 2jabB1 HIS 59 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.65 2jabB1 LEU 60 H 0.06 0.43 0.15 -0.55 8.37 8.46 2jabB1 LEU 60 HA -0.07 0.05 0.21 -0.75 4.35 3.78 2jabB1 LEU 60 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 2jabB1 LEU 60 HB3 0.07 0.02 0.13 -0.04 1.64 1.82 2jabB1 LEU 60 HG 0.04 0.01 -0.31 -0.04 1.64 1.34 2jabB1 LEU 60 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 2jabB1 LEU 60 HD23 0.11 0.01 -0.05 -0.04 0.89 0.91 2jabB1 GLU 61 H 0.04 0.14 -0.07 -0.55 8.60 8.16 2jabB1 GLU 61 HA 0.01 0.10 0.35 -0.75 4.29 4.00 2jabB1 GLU 61 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2jabB1 GLU 61 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 2jabB1 GLU 61 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2jabB1 GLU 61 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2jabB1 ILE 62 H 0.02 0.09 -0.32 -0.55 8.25 7.49 2jabB1 ILE 62 HA -0.00 0.06 0.45 -0.75 4.18 3.94 2jabB1 ILE 62 HB 0.07 0.12 0.05 -0.04 1.89 2.08 2jabB1 ILE 62 HG12 -0.03 0.02 -0.13 -0.04 1.49 1.31 2jabB1 ILE 62 HG13 -0.05 -0.11 -0.09 -0.04 1.21 0.92 2jabB1 ILE 62 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 2jabB1 ILE 62 HD13 -0.14 0.01 -0.24 -0.04 0.88 0.47 2jabB1 VAL 63 H 0.02 0.61 -0.14 -0.55 8.24 8.18 2jabB1 VAL 63 HA -0.02 -0.02 0.42 -0.75 4.13 3.76 2jabB1 VAL 63 HB -0.04 0.08 0.08 -0.04 2.12 2.20 2jabB1 VAL 63 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 2jabB1 VAL 63 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.75 2jabB1 GLU 64 H -0.01 0.60 -0.15 -0.55 8.60 8.49 2jabB1 GLU 64 HA -0.06 0.02 0.31 -0.75 4.29 3.81 2jabB1 GLU 64 HB2 0.00 0.10 0.14 -0.04 2.09 2.29 2jabB1 GLU 64 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.93 2jabB1 GLU 64 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2jabB1 GLU 64 HG3 0.01 0.08 0.01 -0.04 2.34 2.41 2jabB1 VAL 65 H -0.02 0.47 -0.15 -0.55 8.24 7.99 2jabB1 VAL 65 HA -0.02 0.03 0.36 -0.75 4.13 3.75 2jabB1 VAL 65 HB -0.01 0.02 0.10 -0.04 2.12 2.19 2jabB1 VAL 65 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2jabB1 VAL 65 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 2jabB1 LEU 66 H -0.03 0.66 -0.13 -0.55 8.37 8.32 2jabB1 LEU 66 HA -0.02 0.05 0.42 -0.75 4.35 4.04 2jabB1 LEU 66 HB2 -0.03 0.09 0.09 -0.04 1.64 1.76 2jabB1 LEU 66 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.44 2jabB1 LEU 66 HG -0.00 0.15 -0.01 -0.04 1.64 1.74 2jabB1 LEU 66 HD13 0.02 -0.06 -0.31 -0.04 0.93 0.54 2jabB1 LEU 66 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 2jabB1 LEU 67 H -0.12 0.68 -0.09 -0.55 8.37 8.29 2jabB1 LEU 67 HA -0.15 -0.02 0.48 -0.75 4.35 3.91 2jabB1 LEU 67 HB2 -0.47 0.10 0.13 -0.04 1.64 1.36 2jabB1 LEU 67 HB3 -1.03 0.02 -0.00 -0.04 1.64 0.59 2jabB1 LEU 67 HG -0.12 0.03 0.01 -0.04 1.64 1.52 2jabB1 LEU 67 HD13 -0.06 -0.00 -0.24 -0.04 0.93 0.58 2jabB1 LEU 67 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2jabB1 LYS 68 H -0.16 0.56 -0.16 -0.55 8.42 8.10 2jabB1 LYS 68 HA 0.03 0.04 0.39 -0.75 4.32 4.03 2jabB1 LYS 68 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2jabB1 LYS 68 HB3 0.03 -0.05 0.09 -0.04 1.79 1.82 2jabB1 LYS 68 HG2 0.17 -0.03 0.02 -0.04 1.46 1.58 2jabB1 LYS 68 HG3 -0.02 0.19 0.06 -0.04 1.46 1.64 2jabB1 LYS 68 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 2jabB1 LYS 68 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.63 2jabB1 LYS 68 HE2 0.01 -0.03 -0.30 -0.04 2.99 2.63 2jabB1 LYS 68 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2jabB1 ASN 69 H -0.04 0.30 -0.55 -0.55 8.53 7.69 2jabB1 ASN 69 HA 0.00 0.19 0.94 -0.75 4.76 5.15 2jabB1 ASN 69 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 2jabB1 ASN 69 HB3 -0.00 -0.06 0.22 -0.04 2.79 2.91 2jabB1 ASN 69 HD21 -0.00 -0.10 -0.08 -0.04 7.03 6.80 2jabB1 ASN 69 HD22 -0.01 0.61 0.05 -0.04 7.74 8.34 2jabB1 GLY 70 H -0.02 0.49 -0.19 -0.55 8.43 8.17 2jabB1 GLY 70 HA2 0.01 0.04 0.26 -0.51 4.01 3.82 2jabB1 GLY 70 HA3 0.01 0.06 0.41 -0.51 4.01 3.97 2jabB1 ALA 71 H -0.03 0.45 -0.02 -0.55 8.40 8.26 2jabB1 ALA 71 HA 0.00 -0.03 0.27 -0.75 4.34 3.84 2jabB1 ALA 71 HB3 -0.01 -0.03 -0.18 -0.04 1.41 1.15 2jabB1 ASP 72 H 0.02 0.07 0.12 -0.55 8.40 8.07 2jabB1 ASP 72 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2jabB1 ASP 72 HB2 0.02 0.12 0.14 -0.04 2.71 2.94 2jabB1 ASP 72 HB3 0.03 -0.05 0.24 -0.04 2.70 2.87 2jabB1 VAL 73 H 0.03 0.36 0.21 -0.55 8.24 8.29 2jabB1 VAL 73 HA 0.04 0.04 0.36 -0.75 4.13 3.82 2jabB1 VAL 73 HB 0.04 -0.13 0.08 -0.04 2.12 2.06 2jabB1 VAL 73 HG13 0.05 0.06 -0.03 -0.04 0.97 1.00 2jabB1 VAL 73 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 2jabB1 ASN 74 H 0.04 0.04 -0.38 -0.55 8.53 7.68 2jabB1 ASN 74 HA 0.06 0.14 0.71 -0.75 4.76 4.91 2jabB1 ASN 74 HB2 0.03 -0.00 -0.03 -0.04 2.88 2.83 2jabB1 ASN 74 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 2jabB1 ASN 74 HD21 0.02 0.07 -0.01 -0.04 7.03 7.08 2jabB1 ASN 74 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 2jabB1 ALA 75 H 0.05 0.23 -0.26 -0.55 8.40 7.87 2jabB1 ALA 75 HA 0.02 0.04 0.47 -0.75 4.34 4.12 2jabB1 ALA 75 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2jabB1 VAL 76 H 0.00 0.17 0.21 -0.55 8.24 8.07 2jabB1 VAL 76 HA 0.08 0.36 0.91 -0.75 4.13 4.72 2jabB1 VAL 76 HB 0.01 -0.18 -0.10 -0.04 2.12 1.81 2jabB1 VAL 76 HG13 0.04 0.06 -0.34 -0.04 0.97 0.69 2jabB1 VAL 76 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 2jabB1 ASP 77 H 0.03 0.33 0.14 -0.55 8.40 8.35 2jabB1 ASP 77 HA -0.20 0.30 0.77 -0.75 4.63 4.74 2jabB1 ASP 77 HB2 -0.23 -0.03 0.19 -0.04 2.71 2.60 2jabB1 ASP 77 HB3 -0.59 0.06 0.07 -0.04 2.70 2.20 2jabB1 ALA 78 H -0.10 0.18 0.14 -0.55 8.40 8.07 2jabB1 ALA 78 HA -0.06 0.18 0.37 -0.75 4.34 4.08 2jabB1 ALA 78 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2jabB1 ILE 79 H -0.10 -0.02 -0.25 -0.55 8.25 7.33 2jabB1 ILE 79 HA -0.09 0.32 0.94 -0.75 4.18 4.61 2jabB1 ILE 79 HB -0.07 -0.02 0.17 -0.04 1.89 1.93 2jabB1 ILE 79 HG12 -0.29 -0.03 -0.00 -0.04 1.49 1.13 2jabB1 ILE 79 HG13 -0.32 -0.16 -0.20 -0.04 1.21 0.50 2jabB1 ILE 79 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.79 2jabB1 ILE 79 HD13 -0.96 0.03 -0.04 -0.04 0.88 -0.13 2jabB1 GLY 80 H -0.04 0.44 -0.29 -0.55 8.43 8.00 2jabB1 GLY 80 HA2 -0.01 0.16 0.22 -0.51 4.01 3.87 2jabB1 GLY 80 HA3 -0.03 0.05 0.47 -0.51 4.01 3.99 2jabB1 PHE 81 H 0.14 -0.07 -0.24 -0.55 8.34 7.62 2jabB1 PHE 81 HA -0.44 0.09 0.55 -0.75 4.62 4.07 2jabB1 PHE 81 HB2 0.06 -0.13 0.06 -0.04 3.15 3.10 2jabB1 PHE 81 HB3 0.14 0.10 -0.11 -0.04 3.06 3.14 2jabB1 PHE 81 HD2 -0.13 -0.01 -0.19 -0.04 7.28 6.91 2jabB1 PHE 81 HE2 -0.09 0.03 -0.10 -0.04 7.38 7.19 2jabB1 PHE 81 HZ 0.07 0.06 -0.07 -0.04 7.32 7.33 2jabB1 THR 82 H 0.26 0.13 0.17 -0.55 8.28 8.28 2jabB1 THR 82 HA 0.18 0.56 0.77 -0.75 4.39 5.15 2jabB1 THR 82 HB 0.12 0.26 0.24 -0.04 4.32 4.90 2jabB1 THR 82 HG23 0.15 0.07 -0.02 -0.04 1.22 1.38 2jabB1 PRO 83 HA -0.02 0.05 0.51 -0.51 4.44 4.47 2jabB1 PRO 83 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2jabB1 PRO 83 HB3 0.00 0.05 -0.04 -0.04 2.02 1.98 2jabB1 PRO 83 HG2 0.07 0.08 -0.03 -0.04 2.03 2.11 2jabB1 PRO 83 HG3 0.15 -0.06 -0.10 -0.04 2.03 1.98 2jabB1 PRO 83 HD2 0.09 0.36 0.23 -0.04 3.68 4.32 2jabB1 PRO 83 HD3 0.16 0.43 0.14 -0.04 3.65 4.33 2jabB1 LEU 84 H 0.03 0.23 -0.21 -0.55 8.37 7.87 2jabB1 LEU 84 HA -0.03 0.08 0.36 -0.75 4.35 4.00 2jabB1 LEU 84 HB2 -0.02 0.04 0.01 -0.04 1.64 1.63 2jabB1 LEU 84 HB3 -0.10 0.02 0.02 -0.04 1.64 1.54 2jabB1 LEU 84 HG -0.10 -0.06 -0.12 -0.04 1.64 1.31 2jabB1 LEU 84 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2jabB1 LEU 84 HD23 -0.07 0.03 -0.21 -0.04 0.89 0.60 2jabB1 HIS 85 H 0.01 0.10 -0.23 -0.55 8.41 7.75 2jabB1 HIS 85 HA -0.30 0.03 0.41 -0.75 4.63 4.02 2jabB1 HIS 85 HB2 -0.47 0.10 0.14 -0.04 3.26 2.99 2jabB1 HIS 85 HB3 -1.88 0.03 -0.06 -0.04 3.20 1.24 2jabB1 HIS 85 HD2 -0.29 0.01 -0.27 -0.04 6.97 6.37 2jabB1 HIS 85 HE1 0.00 0.06 -0.25 -0.04 7.75 7.53 2jabB1 LEU 86 H -0.03 0.48 -0.24 -0.55 8.37 8.03 2jabB1 LEU 86 HA 0.12 0.04 0.37 -0.75 4.35 4.13 2jabB1 LEU 86 HB2 -0.09 0.03 0.02 -0.04 1.64 1.56 2jabB1 LEU 86 HB3 -0.13 0.09 0.03 -0.04 1.64 1.59 2jabB1 LEU 86 HG -0.14 0.05 -0.20 -0.04 1.64 1.32 2jabB1 LEU 86 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2jabB1 LEU 86 HD23 -0.95 -0.02 -0.04 -0.04 0.89 -0.16 2jabB1 ALA 87 H -0.03 0.59 -0.17 -0.55 8.40 8.25 2jabB1 ALA 87 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2jabB1 ALA 87 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 2jabB1 ALA 88 H -0.03 0.47 -0.32 -0.55 8.40 7.97 2jabB1 ALA 88 HA -0.02 -0.04 0.34 -0.75 4.34 3.87 2jabB1 ALA 88 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 2jabB1 PHE 89 H 0.14 0.39 -0.24 -0.55 8.34 8.07 2jabB1 PHE 89 HA 0.03 0.08 0.42 -0.75 4.62 4.39 2jabB1 PHE 89 HB2 0.17 -0.05 0.05 -0.04 3.15 3.28 2jabB1 PHE 89 HB3 0.10 0.08 0.16 -0.04 3.06 3.36 2jabB1 PHE 89 HD2 0.12 0.01 -0.10 -0.04 7.28 7.26 2jabB1 PHE 89 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 2jabB1 PHE 89 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.26 2jabB1 ILE 90 H 0.18 0.55 0.01 -0.55 8.25 8.44 2jabB1 ILE 90 HA -0.07 0.12 0.58 -0.75 4.18 4.06 2jabB1 ILE 90 HB 0.06 -0.02 0.06 -0.04 1.89 1.95 2jabB1 ILE 90 HG12 0.07 0.11 0.05 -0.04 1.49 1.68 2jabB1 ILE 90 HG13 0.09 -0.12 -0.20 -0.04 1.21 0.93 2jabB1 ILE 90 HG23 0.19 0.04 0.03 -0.04 0.93 1.15 2jabB1 ILE 90 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 2jabB1 GLY 91 H 0.01 0.36 -0.38 -0.55 8.43 7.87 2jabB1 GLY 91 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.68 2jabB1 GLY 91 HA3 -0.05 0.11 0.36 -0.51 4.01 3.92 2jabB1 HIS 92 H 0.09 0.45 0.05 -0.55 8.41 8.47 2jabB1 HIS 92 HA -0.01 0.17 0.80 -0.75 4.63 4.83 2jabB1 HIS 92 HB2 -0.01 0.17 -0.02 -0.04 3.26 3.36 2jabB1 HIS 92 HB3 -0.01 -0.10 0.16 -0.04 3.20 3.21 2jabB1 HIS 92 HD2 -0.01 0.15 0.04 -0.04 6.97 7.10 2jabB1 HIS 92 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2jabB1 LEU 93 H -0.11 0.30 0.14 -0.55 8.37 8.16 2jabB1 LEU 93 HA 0.03 0.10 0.15 -0.75 4.35 3.87 2jabB1 LEU 93 HB2 -0.03 0.09 0.04 -0.04 1.64 1.70 2jabB1 LEU 93 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 2jabB1 LEU 93 HG 0.01 -0.03 -0.23 -0.04 1.64 1.36 2jabB1 LEU 93 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2jabB1 LEU 93 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2jabB1 GLU 94 H 0.07 0.14 -0.01 -0.55 8.60 8.25 2jabB1 GLU 94 HA 0.08 0.11 0.34 -0.75 4.29 4.06 2jabB1 GLU 94 HB2 0.28 -0.02 0.08 -0.04 2.09 2.39 2jabB1 GLU 94 HB3 0.13 0.03 -0.04 -0.04 1.99 2.07 2jabB1 GLU 94 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 2jabB1 GLU 94 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2jabB1 ILE 95 H 0.51 0.09 -0.35 -0.55 8.25 7.96 2jabB1 ILE 95 HA -0.02 0.05 0.45 -0.75 4.18 3.90 2jabB1 ILE 95 HB -0.21 0.08 0.04 -0.04 1.89 1.76 2jabB1 ILE 95 HG12 -0.21 0.00 -0.11 -0.04 1.49 1.13 2jabB1 ILE 95 HG13 -0.51 -0.09 -0.10 -0.04 1.21 0.48 2jabB1 ILE 95 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 2jabB1 ILE 95 HD13 -0.67 0.02 -0.22 -0.04 0.88 -0.03 2jabB1 ALA 96 H 0.08 0.55 -0.13 -0.55 8.40 8.36 2jabB1 ALA 96 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 2jabB1 ALA 96 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 2jabB1 GLU 97 H 0.05 0.57 -0.14 -0.55 8.60 8.53 2jabB1 GLU 97 HA 0.02 0.05 0.42 -0.75 4.29 4.03 2jabB1 GLU 97 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 2jabB1 GLU 97 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 2jabB1 GLU 97 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 2jabB1 GLU 97 HG3 0.03 0.08 0.01 -0.04 2.34 2.42 2jabB1 VAL 98 H 0.05 0.49 -0.13 -0.55 8.24 8.10 2jabB1 VAL 98 HA 0.09 0.07 0.49 -0.75 4.13 4.03 2jabB1 VAL 98 HB 0.07 0.01 0.08 -0.04 2.12 2.23 2jabB1 VAL 98 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2jabB1 VAL 98 HG23 0.16 -0.01 -0.02 -0.04 0.95 1.05 2jabB1 LEU 99 H 0.04 0.60 -0.15 -0.55 8.37 8.31 2jabB1 LEU 99 HA 0.07 0.04 0.40 -0.75 4.35 4.10 2jabB1 LEU 99 HB2 0.02 0.17 0.13 -0.04 1.64 1.92 2jabB1 LEU 99 HB3 0.02 -0.10 -0.07 -0.04 1.64 1.45 2jabB1 LEU 99 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 2jabB1 LEU 99 HD13 -0.01 -0.05 -0.32 -0.04 0.93 0.51 2jabB1 LEU 99 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jabB1 LEU 100 H 0.03 0.62 -0.13 -0.55 8.37 8.35 2jabB1 LEU 100 HA 0.02 0.03 0.49 -0.75 4.35 4.14 2jabB1 LEU 100 HB2 0.01 0.12 0.15 -0.04 1.64 1.89 2jabB1 LEU 100 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2jabB1 LEU 100 HG 0.01 0.08 0.02 -0.04 1.64 1.70 2jabB1 LEU 100 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jabB1 LEU 100 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2jabB1 LYS 101 H 0.03 0.42 -0.26 -0.55 8.42 8.06 2jabB1 LYS 101 HA -0.05 0.01 0.38 -0.75 4.32 3.90 2jabB1 LYS 101 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 2jabB1 LYS 101 HB3 0.01 0.10 0.18 -0.04 1.79 2.05 2jabB1 LYS 101 HG2 -0.39 0.03 -0.14 -0.04 1.46 0.92 2jabB1 LYS 101 HG3 -0.12 -0.04 0.06 -0.04 1.46 1.33 2jabB1 LYS 101 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 2jabB1 LYS 101 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2jabB1 LYS 101 HE2 -0.13 0.02 -0.03 -0.04 2.99 2.81 2jabB1 LYS 101 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 2jabB1 HIS 102 H 0.12 0.30 -0.45 -0.55 8.41 7.83 2jabB1 HIS 102 HA 0.01 0.16 0.76 -0.75 4.63 4.79 2jabB1 HIS 102 HB2 0.01 0.01 0.12 -0.04 3.26 3.35 2jabB1 HIS 102 HB3 0.01 -0.02 0.19 -0.04 3.20 3.34 2jabB1 HIS 102 HD2 0.01 0.06 -0.04 -0.04 6.97 6.94 2jabB1 HIS 102 HE1 0.01 -0.06 -0.05 -0.04 7.75 7.60 2jabB1 GLY 103 H 0.02 0.45 -0.39 -0.55 8.43 7.97 2jabB1 GLY 103 HA2 0.01 0.03 0.24 -0.51 4.01 3.79 2jabB1 GLY 103 HA3 0.03 0.06 0.38 -0.51 4.01 3.98 2jabB1 ALA 104 H 0.04 0.50 0.01 -0.55 8.40 8.40 2jabB1 ALA 104 HA 0.03 -0.02 0.33 -0.75 4.34 3.92 2jabB1 ALA 104 HB3 0.02 -0.03 -0.17 -0.04 1.41 1.19 2jabB1 ASP 105 H 0.02 0.10 0.14 -0.55 8.40 8.11 2jabB1 ASP 105 HA 0.00 0.20 0.74 -0.75 4.63 4.82 2jabB1 ASP 105 HB2 0.02 0.15 0.09 -0.04 2.71 2.92 2jabB1 ASP 105 HB3 0.03 -0.05 0.21 -0.04 2.70 2.85 2jabB1 VAL 106 H -0.01 0.30 0.17 -0.55 8.24 8.15 2jabB1 VAL 106 HA -0.04 0.00 0.46 -0.75 4.13 3.80 2jabB1 VAL 106 HB -0.02 0.17 0.12 -0.04 2.12 2.35 2jabB1 VAL 106 HG13 -0.01 0.07 -0.05 -0.04 0.97 0.93 2jabB1 VAL 106 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2jabB1 ASN 107 H -0.00 0.02 -0.28 -0.55 8.53 7.72 2jabB1 ASN 107 HA 0.01 0.16 0.61 -0.75 4.76 4.78 2jabB1 ASN 107 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 2jabB1 ASN 107 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2jabB1 ASN 107 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 2jabB1 ASN 107 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2jabB1 ALA 108 H 0.02 0.20 -0.30 -0.55 8.40 7.77 2jabB1 ALA 108 HA 0.07 0.02 0.41 -0.75 4.34 4.09 2jabB1 ALA 108 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 2jabB1 GLN 109 H 0.09 0.12 0.19 -0.55 8.47 8.33 2jabB1 GLN 109 HA 0.21 0.28 0.67 -0.75 4.36 4.76 2jabB1 GLN 109 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 2jabB1 GLN 109 HB3 0.08 -0.12 -0.15 -0.04 2.02 1.79 2jabB1 GLN 109 HG2 0.10 0.02 -0.35 -0.04 2.40 2.13 2jabB1 GLN 109 HG3 0.07 0.18 -0.16 -0.04 2.39 2.44 2jabB1 GLN 109 HE21 0.04 -0.05 0.01 -0.04 6.97 6.93 2jabB1 GLN 109 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 2jabB1 ASP 110 H 0.15 0.53 0.18 -0.55 8.40 8.71 2jabB1 ASP 110 HA -0.06 0.27 0.65 -0.75 4.63 4.73 2jabB1 ASP 110 HB2 0.12 0.23 0.16 -0.04 2.71 3.18 2jabB1 ASP 110 HB3 -0.13 0.02 -0.03 -0.04 2.70 2.52 2jabB1 LYS 111 H -0.05 0.71 0.22 -0.55 8.42 8.74 2jabB1 LYS 111 HA -0.20 0.10 0.34 -0.75 4.32 3.81 2jabB1 LYS 111 HB2 -0.22 -0.02 -0.04 -0.04 1.87 1.55 2jabB1 LYS 111 HB3 -0.47 -0.04 0.11 -0.04 1.79 1.35 2jabB1 LYS 111 HG2 -0.92 0.00 -0.06 -0.04 1.46 0.44 2jabB1 LYS 111 HG3 -0.33 0.02 0.05 -0.04 1.46 1.16 2jabB1 LYS 111 HD2 -0.20 0.09 0.09 -0.04 1.69 1.62 2jabB1 LYS 111 HD3 -0.47 -0.04 0.01 -0.04 1.68 1.14 2jabB1 LYS 111 HE2 -0.32 -0.01 -0.01 -0.04 2.99 2.61 2jabB1 LYS 111 HE3 -0.20 0.01 0.02 -0.04 2.99 2.78 2jabB1 PHE 112 H 0.10 -0.00 -0.33 -0.55 8.34 7.55 2jabB1 PHE 112 HA 0.03 0.28 0.87 -0.75 4.62 5.04 2jabB1 PHE 112 HB2 0.05 -0.05 0.03 -0.04 3.15 3.13 2jabB1 PHE 112 HB3 0.03 0.04 0.15 -0.04 3.06 3.24 2jabB1 PHE 112 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.23 2jabB1 PHE 112 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.29 2jabB1 PHE 112 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2jabB1 GLY 113 H 0.06 0.51 -0.38 -0.55 8.43 8.08 2jabB1 GLY 113 HA2 0.07 0.09 0.20 -0.51 4.01 3.86 2jabB1 GLY 113 HA3 0.09 0.11 0.33 -0.51 4.01 4.03 2jabB1 LYS 114 H 0.18 -0.06 -0.23 -0.55 8.42 7.75 2jabB1 LYS 114 HA 0.14 0.14 0.60 -0.75 4.32 4.44 2jabB1 LYS 114 HB2 0.24 -0.09 0.00 -0.04 1.87 1.98 2jabB1 LYS 114 HB3 0.17 0.03 -0.05 -0.04 1.79 1.91 2jabB1 LYS 114 HG2 0.20 -0.02 -0.21 -0.04 1.46 1.39 2jabB1 LYS 114 HG3 0.16 0.02 -0.09 -0.04 1.46 1.51 2jabB1 LYS 114 HD2 0.11 -0.04 -0.07 -0.04 1.69 1.66 2jabB1 LYS 114 HD3 0.12 0.06 -0.27 -0.04 1.68 1.55 2jabB1 LYS 114 HE2 0.11 0.06 -0.05 -0.04 2.99 3.06 2jabB1 LYS 114 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.95 2jabB1 THR 115 H 0.14 0.09 0.20 -0.55 8.28 8.16 2jabB1 THR 115 HA 0.14 0.55 0.83 -0.75 4.39 5.15 2jabB1 THR 115 HB 0.02 0.22 0.24 -0.04 4.32 4.76 2jabB1 THR 115 HG23 0.07 0.06 -0.06 -0.04 1.22 1.25 2jabB1 ALA 116 H -0.37 0.35 0.14 -0.55 8.40 7.97 2jabB1 ALA 116 HA -0.30 0.03 0.46 -0.75 4.34 3.77 2jabB1 ALA 116 HB3 -0.28 0.03 -0.08 -0.04 1.41 1.04 2jabB1 PHE 117 H 0.11 0.27 -0.12 -0.55 8.34 8.04 2jabB1 PHE 117 HA -0.04 0.04 0.34 -0.75 4.62 4.20 2jabB1 PHE 117 HB2 -0.03 0.23 -0.08 -0.04 3.15 3.23 2jabB1 PHE 117 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.02 2jabB1 PHE 117 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.15 2jabB1 PHE 117 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 2jabB1 PHE 117 HZ -0.00 0.01 -0.06 -0.04 7.32 7.22 2jabB1 ASP 118 H 0.18 0.07 -0.24 -0.55 8.40 7.86 2jabB1 ASP 118 HA -0.12 0.04 0.38 -0.75 4.63 4.17 2jabB1 ASP 118 HB2 0.11 0.11 0.13 -0.04 2.71 3.02 2jabB1 ASP 118 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 2jabB1 ILE 119 H 0.01 0.51 -0.21 -0.55 8.25 8.01 2jabB1 ILE 119 HA 0.09 0.01 0.41 -0.75 4.18 3.94 2jabB1 ILE 119 HB -0.04 0.08 0.10 -0.04 1.89 1.98 2jabB1 ILE 119 HG12 0.12 0.25 -0.12 -0.04 1.49 1.70 2jabB1 ILE 119 HG13 -0.12 -0.08 -0.09 -0.04 1.21 0.87 2jabB1 ILE 119 HG23 0.19 0.02 -0.18 -0.04 0.93 0.93 2jabB1 ILE 119 HD13 0.34 -0.02 -0.10 -0.04 0.88 1.05 2jabB1 SER 120 H -0.11 0.56 -0.15 -0.55 8.46 8.22 2jabB1 SER 120 HA -0.08 0.25 0.31 -0.75 4.49 4.21 2jabB1 SER 120 HB2 -0.09 0.03 0.08 -0.04 3.95 3.93 2jabB1 SER 120 HB3 -0.08 -0.02 0.04 -0.04 3.93 3.83 2jabB1 ILE 121 H -0.34 0.56 -0.14 -0.55 8.25 7.78 2jabB1 ILE 121 HA -0.19 -0.06 0.41 -0.75 4.18 3.60 2jabB1 ILE 121 HB -0.30 0.15 0.13 -0.04 1.89 1.83 2jabB1 ILE 121 HG12 -1.08 0.16 0.02 -0.04 1.49 0.56 2jabB1 ILE 121 HG13 -0.81 -0.03 -0.05 -0.04 1.21 0.28 2jabB1 ILE 121 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 2jabB1 ILE 121 HD13 -0.23 -0.03 -0.04 -0.04 0.88 0.54 2jabB1 GLY 122 H -0.08 0.54 -0.16 -0.55 8.43 8.19 2jabB1 GLY 122 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 2jabB1 GLY 122 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2jabB1 ASN 123 H -0.06 0.33 -0.42 -0.55 8.53 7.83 2jabB1 ASN 123 HA -0.08 0.15 0.87 -0.75 4.76 4.94 2jabB1 ASN 123 HB2 -0.13 0.12 0.11 -0.04 2.88 2.94 2jabB1 ASN 123 HB3 -0.30 0.04 0.22 -0.04 2.79 2.72 2jabB1 ASN 123 HD21 0.33 -0.12 -0.07 -0.04 7.03 7.13 2jabB1 ASN 123 HD22 0.11 0.40 0.02 -0.04 7.74 8.23 2jabB1 GLY 124 H -0.07 0.33 -0.26 -0.55 8.43 7.87 2jabB1 GLY 124 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 2jabB1 GLY 124 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 2jabB1 ASN 125 H -0.09 0.71 -0.13 -0.55 8.53 8.48 2jabB1 ASN 125 HA -0.06 0.14 0.82 -0.75 4.76 4.91 2jabB1 ASN 125 HB2 -0.08 0.05 0.21 -0.04 2.88 3.03 2jabB1 ASN 125 HB3 -0.06 -0.23 0.17 -0.04 2.79 2.63 2jabB1 ASN 125 HD21 -0.18 0.21 -0.16 -0.04 7.03 6.85 2jabB1 ASN 125 HD22 -0.10 0.45 0.10 -0.04 7.74 8.14 2jabB1 GLU 126 H -0.05 0.35 -0.28 -0.55 8.60 8.07 2jabB1 GLU 126 HA -0.06 0.05 0.26 -0.75 4.29 3.79 2jabB1 GLU 126 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 2jabB1 GLU 126 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 2jabB1 GLU 126 HG2 -0.04 0.10 -0.03 -0.04 2.34 2.33 2jabB1 GLU 126 HG3 -0.03 0.03 0.01 -0.04 2.34 2.32 2jabB1 ASP 127 H -0.03 0.16 -0.22 -0.55 8.40 7.76 2jabB1 ASP 127 HA -0.01 0.10 0.45 -0.75 4.63 4.41 2jabB1 ASP 127 HB2 -0.02 0.01 0.01 -0.04 2.71 2.67 2jabB1 ASP 127 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2jabB1 LEU 128 H -0.03 0.28 -0.25 -0.55 8.37 7.83 2jabB1 LEU 128 HA 0.00 0.05 0.45 -0.75 4.35 4.10 2jabB1 LEU 128 HB2 -0.04 0.26 0.14 -0.04 1.64 1.96 2jabB1 LEU 128 HB3 -0.02 -0.03 -0.11 -0.04 1.64 1.45 2jabB1 LEU 128 HG -0.02 0.13 -0.04 -0.04 1.64 1.67 2jabB1 LEU 128 HD13 0.01 -0.02 -0.32 -0.04 0.93 0.56 2jabB1 LEU 128 HD23 -0.02 -0.02 -0.31 -0.04 0.89 0.51 2jabB1 ALA 129 H -0.03 0.42 -0.14 -0.55 8.40 8.10 2jabB1 ALA 129 HA 0.05 -0.01 0.26 -0.75 4.34 3.88 2jabB1 ALA 129 HB3 -0.09 0.05 0.01 -0.04 1.41 1.34 2jabB1 GLU 130 H 0.04 0.34 -0.49 -0.55 8.60 7.94 2jabB1 GLU 130 HA 0.08 0.01 0.28 -0.75 4.29 3.91 2jabB1 GLU 130 HB2 0.02 0.18 0.05 -0.04 2.09 2.30 2jabB1 GLU 130 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 2jabB1 GLU 130 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 2jabB1 GLU 130 HG3 0.02 0.26 0.07 -0.04 2.34 2.65 2jabB1 ILE 131 H 0.04 0.46 -0.29 -0.55 8.25 7.91 2jabB1 ILE 131 HA 0.02 0.10 0.90 -0.75 4.18 4.45 2jabB1 ILE 131 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 2jabB1 ILE 131 HG12 0.02 0.07 0.04 -0.04 1.49 1.59 2jabB1 ILE 131 HG13 0.02 0.05 -0.34 -0.04 1.21 0.91 2jabB1 ILE 131 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2jabB1 ILE 131 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2jabB1 LEU 132 H 0.11 0.41 -0.27 -0.55 8.37 8.07 2jabB1 LEU 132 HA 0.03 0.24 0.68 -0.75 4.35 4.55 2jabB1 LEU 132 HB2 0.19 0.04 -0.03 -0.04 1.64 1.80 2jabB1 LEU 132 HB3 0.11 -0.16 0.03 -0.04 1.64 1.58 2jabB1 LEU 132 HG 0.03 0.11 -0.26 -0.04 1.64 1.49 2jabB1 LEU 132 HD13 -0.01 -0.05 -0.38 -0.04 0.93 0.45 2jabB1 LEU 132 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 2jabB1 GLN 133 H 0.02 0.04 -0.26 -0.55 8.47 7.72 2jabB1 GLN 133 HA -0.17 0.18 0.89 -0.75 4.36 4.51 2jabB1 GLN 133 HB2 -0.27 0.02 -0.01 -0.04 2.15 1.84 2jabB1 GLN 133 HB3 -0.74 -0.02 -0.01 -0.04 2.02 1.20 2jabB1 GLN 133 HG2 0.08 0.25 0.04 -0.04 2.40 2.72 2jabB1 GLN 133 HG3 -0.02 -0.12 0.12 -0.04 2.39 2.33 2jabB1 GLN 133 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2jabB1 GLN 133 HE22 0.04 0.09 0.05 -0.04 7.69 7.83 2jabB1 LYS 134 H -0.05 0.10 0.06 -0.55 8.42 7.97 2jabB1 LYS 134 HA -0.05 0.07 0.44 -0.75 4.32 4.03 2jabB1 LYS 134 HB2 -0.02 0.02 0.17 -0.04 1.87 2.00 2jabB1 LYS 134 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 2jabB1 LYS 134 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 2jabB1 LYS 134 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.41 2jabB1 LYS 134 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2jabB1 LYS 134 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2jabB1 LYS 134 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2jabB1 LYS 134 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2jabB1 LEU 135 H -0.01 0.04 -0.19 -0.55 8.37 7.66 2jabB1 LEU 135 HA -0.01 0.14 0.32 -0.75 4.35 4.05 2jabB1 LEU 135 HB2 0.00 0.18 0.09 -0.04 1.64 1.86 2jabB1 LEU 135 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 2jabB1 LEU 135 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 2jabB1 LEU 135 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2jabB1 LEU 135 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80