============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 54.603 -18.923 -10.239 -99.200 -91.000 PHE 113 1.000 -1.404 -13.045 4.398 -99.200 -91.000 PHE 125 1.000 23.842 5.552 18.557 -99.200 -91.000 TYR 129 0.840 26.795 -6.463 19.101 -99.200 -91.000 TYR 133 0.840 29.795 -13.998 24.958 -99.200 -91.000 PHE 134 1.000 24.950 -6.690 26.573 -99.200 -91.000 TYR 149 0.840 10.881 1.673 30.712 -99.200 -91.000 PHE 201 1.000 16.945 -5.343 33.198 -99.200 -91.000 PHE 211 1.000 37.772 12.570 22.798 -99.200 -91.000 TYR 290 0.840 34.953 19.433 13.742 -99.200 -91.000 HIS 324 0.900 19.718 -11.160 3.610 -99.200 -91.000 PHE 385 1.000 34.553 -20.903 -19.623 -99.200 -91.000 HIS 405 0.900 23.414 -0.082 -27.932 -99.200 -91.000 TYR 414 0.840 25.835 -9.997 -28.414 -99.200 -91.000 PHE 443 1.000 48.234 -12.302 -4.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjpA1 LEU 60 HA 0.00 -0.06 0.17 -0.75 4.35 3.70 1sjpA1 LEU 60 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 1sjpA1 LEU 60 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1sjpA1 LEU 60 HG 0.01 -0.00 0.03 -0.04 1.64 1.63 1sjpA1 LEU 60 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1sjpA1 LEU 60 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1sjpA1 GLU 61 H -0.00 0.07 0.07 -0.55 8.60 8.19 1sjpA1 GLU 61 HA -0.01 0.15 0.61 -0.75 4.29 4.29 1sjpA1 GLU 61 HB2 -0.01 -0.02 -0.13 -0.04 2.09 1.89 1sjpA1 GLU 61 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 1sjpA1 GLU 61 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 1sjpA1 GLU 61 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 1sjpA1 ASP 62 H 0.01 0.13 0.14 -0.55 8.40 8.13 1sjpA1 ASP 62 HA 0.03 0.20 0.43 -0.75 4.63 4.53 1sjpA1 ASP 62 HB2 0.03 0.14 0.15 -0.04 2.71 2.98 1sjpA1 ASP 62 HB3 0.04 -0.08 0.19 -0.04 2.70 2.81 1sjpA1 PRO 63 HA 0.03 0.08 0.40 -0.51 4.44 4.43 1sjpA1 PRO 63 HB2 0.07 -0.03 0.12 -0.04 2.28 2.39 1sjpA1 PRO 63 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1sjpA1 PRO 63 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1sjpA1 PRO 63 HG3 0.02 0.10 0.13 -0.04 2.03 2.25 1sjpA1 PRO 63 HD2 0.04 0.07 0.23 -0.04 3.68 3.97 1sjpA1 PRO 63 HD3 0.02 0.37 0.28 -0.04 3.65 4.29 1sjpA1 TYR 64 H 0.17 0.17 -0.14 -0.55 8.29 7.94 1sjpA1 TYR 64 HA 0.01 0.07 0.42 -0.75 4.56 4.31 1sjpA1 TYR 64 HB2 0.01 0.03 0.09 -0.04 3.06 3.14 1sjpA1 TYR 64 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1sjpA1 TYR 64 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1sjpA1 TYR 64 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1sjpA1 GLU 65 H 0.10 0.14 -0.22 -0.55 8.60 8.08 1sjpA1 GLU 65 HA -0.10 0.08 0.41 -0.75 4.29 3.93 1sjpA1 GLU 65 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1sjpA1 GLU 65 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 1sjpA1 GLU 65 HG2 0.08 0.03 0.02 -0.04 2.34 2.42 1sjpA1 GLU 65 HG3 0.09 -0.08 0.06 -0.04 2.34 2.37 1sjpA1 LYS 66 H -0.02 0.44 -0.33 -0.55 8.42 7.96 1sjpA1 LYS 66 HA -0.05 0.08 0.67 -0.75 4.32 4.27 1sjpA1 LYS 66 HB2 -0.02 0.02 -0.07 -0.04 1.87 1.76 1sjpA1 LYS 66 HB3 -0.01 0.11 0.12 -0.04 1.79 1.97 1sjpA1 LYS 66 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 1sjpA1 LYS 66 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1sjpA1 LYS 66 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1sjpA1 LYS 66 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1sjpA1 LYS 66 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1sjpA1 LYS 66 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1sjpA1 ILE 67 H -0.03 0.79 0.18 -0.55 8.25 8.64 1sjpA1 ILE 67 HA -0.03 0.00 0.39 -0.75 4.18 3.79 1sjpA1 ILE 67 HB 0.00 0.02 0.13 -0.04 1.89 2.01 1sjpA1 ILE 67 HG12 0.00 -0.02 0.11 -0.04 1.49 1.53 1sjpA1 ILE 67 HG13 0.02 -0.01 0.03 -0.04 1.21 1.21 1sjpA1 ILE 67 HG23 -0.08 0.00 0.06 -0.04 0.93 0.87 1sjpA1 ILE 67 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1sjpA1 GLY 68 H -0.17 0.23 -0.81 -0.55 8.43 7.13 1sjpA1 GLY 68 HA2 -0.09 0.06 0.58 -0.51 4.01 4.04 1sjpA1 GLY 68 HA3 -0.23 0.10 0.22 -0.51 4.01 3.59 1sjpA1 ALA 69 H -0.11 0.33 -0.06 -0.55 8.40 8.01 1sjpA1 ALA 69 HA -0.15 0.03 0.58 -0.75 4.34 4.05 1sjpA1 ALA 69 HB3 -0.08 0.02 0.18 -0.04 1.41 1.49 1sjpA1 GLU 70 H -0.05 0.71 -0.10 -0.55 8.60 8.61 1sjpA1 GLU 70 HA -0.03 0.06 0.50 -0.75 4.29 4.07 1sjpA1 GLU 70 HB2 -0.02 0.08 0.04 -0.04 2.09 2.16 1sjpA1 GLU 70 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1sjpA1 GLU 70 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1sjpA1 GLU 70 HG3 -0.03 0.08 -0.02 -0.04 2.34 2.34 1sjpA1 LEU 71 H -0.02 0.28 -0.36 -0.55 8.37 7.72 1sjpA1 LEU 71 HA 0.07 0.01 0.31 -0.75 4.35 3.98 1sjpA1 LEU 71 HB2 0.07 0.26 0.22 -0.04 1.64 2.16 1sjpA1 LEU 71 HB3 0.24 0.10 0.08 -0.04 1.64 2.02 1sjpA1 LEU 71 HG 0.26 -0.04 -0.02 -0.04 1.64 1.80 1sjpA1 LEU 71 HD13 0.05 -0.01 0.02 -0.04 0.93 0.96 1sjpA1 LEU 71 HD23 0.14 -0.00 0.00 -0.04 0.89 0.99 1sjpA1 VAL 72 H -0.15 0.35 -0.38 -0.55 8.24 7.51 1sjpA1 VAL 72 HA -0.22 0.02 0.42 -0.75 4.13 3.59 1sjpA1 VAL 72 HB -0.24 0.15 0.11 -0.04 2.12 2.10 1sjpA1 VAL 72 HG13 -0.23 -0.02 -0.17 -0.04 0.97 0.51 1sjpA1 VAL 72 HG23 -0.94 0.09 0.02 -0.04 0.95 0.08 1sjpA1 LYS 73 H -0.06 0.37 -0.25 -0.55 8.42 7.93 1sjpA1 LYS 73 HA -0.02 0.01 0.42 -0.75 4.32 3.97 1sjpA1 LYS 73 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 1sjpA1 LYS 73 HB3 -0.01 0.05 0.19 -0.04 1.79 1.97 1sjpA1 LYS 73 HG2 -0.00 -0.02 -0.16 -0.04 1.46 1.23 1sjpA1 LYS 73 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1sjpA1 LYS 73 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1sjpA1 LYS 73 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1sjpA1 LYS 73 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1sjpA1 LYS 73 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1sjpA1 GLU 74 H 0.01 0.49 -0.01 -0.55 8.60 8.55 1sjpA1 GLU 74 HA 0.02 0.02 0.34 -0.75 4.29 3.92 1sjpA1 GLU 74 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1sjpA1 GLU 74 HB3 0.04 0.08 0.00 -0.04 1.99 2.07 1sjpA1 GLU 74 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1sjpA1 GLU 74 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1sjpA1 VAL 75 H 0.08 0.29 -0.63 -0.55 8.24 7.43 1sjpA1 VAL 75 HA 0.06 0.04 0.66 -0.75 4.13 4.14 1sjpA1 VAL 75 HB 0.21 0.13 0.15 -0.04 2.12 2.57 1sjpA1 VAL 75 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.91 1sjpA1 VAL 75 HG23 0.13 -0.00 0.00 -0.04 0.95 1.04 1sjpA1 ALA 76 H 0.03 0.60 0.07 -0.55 8.40 8.56 1sjpA1 ALA 76 HA 0.03 -0.06 0.41 -0.75 4.34 3.96 1sjpA1 ALA 76 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1sjpA1 LYS 77 H 0.02 0.27 -0.58 -0.55 8.42 7.57 1sjpA1 LYS 77 HA 0.01 0.02 0.34 -0.75 4.32 3.94 1sjpA1 LYS 77 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.81 1sjpA1 LYS 77 HB3 0.02 0.13 0.12 -0.04 1.79 2.01 1sjpA1 LYS 77 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 1sjpA1 LYS 77 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1sjpA1 LYS 77 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1sjpA1 LYS 77 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1sjpA1 LYS 77 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1sjpA1 LYS 77 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1sjpA1 LYS 78 H 0.02 0.19 -0.05 -0.55 8.42 8.03 1sjpA1 LYS 78 HA 0.02 0.00 0.31 -0.75 4.32 3.90 1sjpA1 LYS 78 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1sjpA1 LYS 78 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.72 1sjpA1 LYS 78 HG2 0.02 -0.01 0.05 -0.04 1.46 1.47 1sjpA1 LYS 78 HG3 0.02 0.08 0.12 -0.04 1.46 1.63 1sjpA1 LYS 78 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 1sjpA1 LYS 78 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1sjpA1 LYS 78 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1sjpA1 LYS 78 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 1sjpA1 THR 79 H 0.02 0.26 -0.26 -0.55 8.28 7.76 1sjpA1 THR 79 HA 0.02 0.09 0.40 -0.75 4.39 4.14 1sjpA1 THR 79 HB 0.03 0.12 0.03 -0.04 4.32 4.46 1sjpA1 THR 79 HG23 0.02 -0.02 0.00 -0.04 1.22 1.18 1sjpA1 THR 88 HA 0.00 0.00 0.21 -0.75 4.39 3.85 1sjpA1 THR 88 HB 0.00 -0.04 -0.06 -0.04 4.32 4.18 1sjpA1 THR 88 HG23 0.01 0.06 0.40 -0.04 1.22 1.64 1sjpA1 THR 89 H 0.00 0.17 0.08 -0.55 8.28 7.99 1sjpA1 THR 89 HA -0.00 0.08 0.43 -0.75 4.39 4.14 1sjpA1 THR 89 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1sjpA1 THR 89 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 1sjpA1 ALA 90 H -0.00 0.14 -0.13 -0.55 8.40 7.86 1sjpA1 ALA 90 HA -0.00 0.12 0.42 -0.75 4.34 4.11 1sjpA1 ALA 90 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1sjpA1 THR 91 H -0.01 0.17 -0.24 -0.55 8.28 7.65 1sjpA1 THR 91 HA -0.03 0.02 0.35 -0.75 4.39 3.98 1sjpA1 THR 91 HB -0.01 0.33 0.15 -0.04 4.32 4.74 1sjpA1 THR 91 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 1sjpA1 VAL 92 H -0.02 0.45 -0.12 -0.55 8.24 8.00 1sjpA1 VAL 92 HA -0.03 0.02 0.37 -0.75 4.13 3.73 1sjpA1 VAL 92 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1sjpA1 VAL 92 HG13 -0.02 0.00 -0.35 -0.04 0.97 0.56 1sjpA1 VAL 92 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 1sjpA1 LEU 93 H -0.02 0.50 -0.25 -0.55 8.37 8.05 1sjpA1 LEU 93 HA -0.02 0.06 0.44 -0.75 4.35 4.08 1sjpA1 LEU 93 HB2 -0.01 0.18 0.14 -0.04 1.64 1.91 1sjpA1 LEU 93 HB3 -0.01 0.07 0.18 -0.04 1.64 1.83 1sjpA1 LEU 93 HG -0.01 -0.05 -0.10 -0.04 1.64 1.43 1sjpA1 LEU 93 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1sjpA1 LEU 93 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.71 1sjpA1 ALA 94 H -0.03 0.89 0.11 -0.55 8.40 8.82 1sjpA1 ALA 94 HA -0.04 0.02 0.48 -0.75 4.34 4.05 1sjpA1 ALA 94 HB3 -0.05 -0.02 0.16 -0.04 1.41 1.46 1sjpA1 GLN 95 H -0.07 0.72 -0.08 -0.55 8.47 8.49 1sjpA1 GLN 95 HA -0.15 -0.03 0.41 -0.75 4.36 3.84 1sjpA1 GLN 95 HB2 -0.07 0.16 0.16 -0.04 2.15 2.36 1sjpA1 GLN 95 HB3 -0.08 -0.07 0.02 -0.04 2.02 1.85 1sjpA1 GLN 95 HG2 -0.12 -0.08 0.10 -0.04 2.40 2.26 1sjpA1 GLN 95 HG3 -0.08 0.25 0.07 -0.04 2.39 2.59 1sjpA1 GLN 95 HE21 -0.05 -0.08 -0.05 -0.04 6.97 6.74 1sjpA1 GLN 95 HE22 -0.09 0.43 0.18 -0.04 7.69 8.17 1sjpA1 ALA 96 H -0.05 0.46 -0.35 -0.55 8.40 7.91 1sjpA1 ALA 96 HA -0.05 0.00 0.50 -0.75 4.34 4.04 1sjpA1 ALA 96 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1sjpA1 LEU 97 H -0.04 0.45 -0.05 -0.55 8.37 8.18 1sjpA1 LEU 97 HA -0.02 0.02 0.44 -0.75 4.35 4.04 1sjpA1 LEU 97 HB2 -0.03 0.14 0.20 -0.04 1.64 1.91 1sjpA1 LEU 97 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.49 1sjpA1 LEU 97 HG -0.02 0.14 -0.00 -0.04 1.64 1.72 1sjpA1 LEU 97 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1sjpA1 LEU 97 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1sjpA1 VAL 98 H -0.08 0.65 -0.14 -0.55 8.24 8.12 1sjpA1 VAL 98 HA -0.04 0.03 0.49 -0.75 4.13 3.85 1sjpA1 VAL 98 HB -0.21 0.11 0.07 -0.04 2.12 2.06 1sjpA1 VAL 98 HG13 -0.21 -0.01 -0.11 -0.04 0.97 0.61 1sjpA1 VAL 98 HG23 -0.23 0.04 -0.01 -0.04 0.95 0.71 1sjpA1 ARG 99 H -0.07 0.50 -0.13 -0.55 8.46 8.21 1sjpA1 ARG 99 HA -0.05 -0.02 0.37 -0.75 4.34 3.90 1sjpA1 ARG 99 HB2 -0.06 0.08 0.16 -0.04 1.90 2.03 1sjpA1 ARG 99 HB3 -0.05 0.08 0.22 -0.04 1.80 2.02 1sjpA1 ARG 99 HG2 -0.02 -0.03 -0.17 -0.04 1.67 1.41 1sjpA1 ARG 99 HG3 -0.03 -0.07 0.04 -0.04 1.67 1.57 1sjpA1 ARG 99 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1sjpA1 ARG 99 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.18 1sjpA1 GLU 100 H -0.02 0.40 -0.33 -0.55 8.60 8.10 1sjpA1 GLU 100 HA -0.00 0.04 0.49 -0.75 4.29 4.07 1sjpA1 GLU 100 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 1sjpA1 GLU 100 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.89 1sjpA1 GLU 100 HG2 -0.02 0.19 0.09 -0.04 2.34 2.57 1sjpA1 GLU 100 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1sjpA1 GLY 101 H -0.00 0.49 -0.06 -0.55 8.43 8.31 1sjpA1 GLY 101 HA2 0.02 -0.02 0.39 -0.51 4.01 3.88 1sjpA1 GLY 101 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 1sjpA1 LEU 102 H 0.02 0.56 -0.29 -0.55 8.37 8.12 1sjpA1 LEU 102 HA 0.07 0.00 0.33 -0.75 4.35 4.00 1sjpA1 LEU 102 HB2 0.05 0.13 0.09 -0.04 1.64 1.87 1sjpA1 LEU 102 HB3 0.15 -0.08 -0.02 -0.04 1.64 1.65 1sjpA1 LEU 102 HG 0.02 0.32 0.06 -0.04 1.64 1.99 1sjpA1 LEU 102 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1sjpA1 LEU 102 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1sjpA1 ARG 103 H 0.03 0.38 -0.14 -0.55 8.46 8.18 1sjpA1 ARG 103 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1sjpA1 ARG 103 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1sjpA1 ARG 103 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1sjpA1 ARG 103 HG2 0.03 -0.09 0.07 -0.04 1.67 1.64 1sjpA1 ARG 103 HG3 0.02 0.23 0.20 -0.04 1.67 2.08 1sjpA1 ARG 103 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 1sjpA1 ARG 103 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1sjpA1 ASN 104 H 0.02 0.59 -0.24 -0.55 8.53 8.36 1sjpA1 ASN 104 HA 0.01 0.05 0.46 -0.75 4.76 4.53 1sjpA1 ASN 104 HB2 0.02 0.15 0.13 -0.04 2.88 3.13 1sjpA1 ASN 104 HB3 0.01 -0.11 -0.08 -0.04 2.79 2.57 1sjpA1 ASN 104 HD21 0.01 -0.05 -0.12 -0.04 7.03 6.82 1sjpA1 ASN 104 HD22 0.01 0.12 -0.30 -0.04 7.74 7.52 1sjpA1 VAL 105 H 0.03 0.87 0.12 -0.55 8.24 8.71 1sjpA1 VAL 105 HA 0.02 0.02 0.52 -0.75 4.13 3.94 1sjpA1 VAL 105 HB 0.05 0.06 0.13 -0.04 2.12 2.31 1sjpA1 VAL 105 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 1sjpA1 VAL 105 HG23 0.04 0.11 0.02 -0.04 0.95 1.07 1sjpA1 ALA 106 H 0.03 0.70 -0.19 -0.55 8.40 8.40 1sjpA1 ALA 106 HA 0.00 0.00 0.52 -0.75 4.34 4.12 1sjpA1 ALA 106 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1sjpA1 ALA 107 H 0.01 0.31 -0.37 -0.55 8.40 7.80 1sjpA1 ALA 107 HA 0.00 0.05 0.61 -0.75 4.34 4.24 1sjpA1 ALA 107 HB3 0.01 -0.01 0.15 -0.04 1.41 1.51 1sjpA1 GLY 108 H 0.01 0.25 -0.59 -0.55 8.43 7.55 1sjpA1 GLY 108 HA2 0.01 0.03 0.23 -0.51 4.01 3.76 1sjpA1 GLY 108 HA3 0.00 0.07 0.53 -0.51 4.01 4.11 1sjpA1 ALA 109 H 0.01 0.24 0.14 -0.55 8.40 8.25 1sjpA1 ALA 109 HA 0.01 0.11 0.86 -0.75 4.34 4.56 1sjpA1 ALA 109 HB3 0.01 -0.01 -0.22 -0.04 1.41 1.15 1sjpA1 ASN 110 H 0.01 0.09 0.11 -0.55 8.53 8.20 1sjpA1 ASN 110 HA 0.01 0.21 0.48 -0.75 4.76 4.71 1sjpA1 ASN 110 HB2 0.01 0.11 0.16 -0.04 2.88 3.11 1sjpA1 ASN 110 HB3 0.01 -0.17 0.18 -0.04 2.79 2.77 1sjpA1 ASN 110 HD21 0.01 0.05 0.04 -0.04 7.03 7.08 1sjpA1 ASN 110 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1sjpA1 PRO 111 HA 0.02 0.08 0.53 -0.51 4.44 4.56 1sjpA1 PRO 111 HB2 0.02 -0.08 0.22 -0.04 2.28 2.40 1sjpA1 PRO 111 HB3 0.03 0.25 0.17 -0.04 2.02 2.43 1sjpA1 PRO 111 HG2 0.02 0.04 0.13 -0.04 2.03 2.19 1sjpA1 PRO 111 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1sjpA1 PRO 111 HD2 0.02 0.03 0.31 -0.04 3.68 4.00 1sjpA1 PRO 111 HD3 0.02 0.57 0.32 -0.04 3.65 4.52 1sjpA1 LEU 112 H 0.01 0.18 -0.00 -0.55 8.37 8.01 1sjpA1 LEU 112 HA 0.01 0.14 0.45 -0.75 4.35 4.19 1sjpA1 LEU 112 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1sjpA1 LEU 112 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 1sjpA1 LEU 112 HG 0.01 -0.04 -0.04 -0.04 1.64 1.52 1sjpA1 LEU 112 HD13 0.01 0.02 0.06 -0.04 0.93 0.97 1sjpA1 LEU 112 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1sjpA1 GLY 113 H 0.01 0.06 -0.26 -0.55 8.43 7.70 1sjpA1 GLY 113 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1sjpA1 GLY 113 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 1sjpA1 LEU 114 H 0.01 0.65 -0.26 -0.55 8.37 8.22 1sjpA1 LEU 114 HA 0.01 0.06 0.43 -0.75 4.35 4.10 1sjpA1 LEU 114 HB2 0.01 0.08 -0.02 -0.04 1.64 1.67 1sjpA1 LEU 114 HB3 0.02 0.17 0.15 -0.04 1.64 1.94 1sjpA1 LEU 114 HG 0.01 -0.01 -0.08 -0.04 1.64 1.53 1sjpA1 LEU 114 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1sjpA1 LEU 114 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1sjpA1 LYS 115 H 0.02 0.71 -0.09 -0.55 8.42 8.50 1sjpA1 LYS 115 HA 0.02 0.01 0.45 -0.75 4.32 4.05 1sjpA1 LYS 115 HB2 0.02 0.15 0.14 -0.04 1.87 2.13 1sjpA1 LYS 115 HB3 0.01 0.01 0.29 -0.04 1.79 2.06 1sjpA1 LYS 115 HG2 0.02 -0.08 -0.10 -0.04 1.46 1.26 1sjpA1 LYS 115 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1sjpA1 LYS 115 HD2 0.02 0.16 0.02 -0.04 1.69 1.84 1sjpA1 LYS 115 HD3 0.01 -0.06 0.03 -0.04 1.68 1.63 1sjpA1 LYS 115 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1sjpA1 LYS 115 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 1sjpA1 ARG 116 H 0.01 0.58 0.10 -0.55 8.46 8.60 1sjpA1 ARG 116 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1sjpA1 ARG 116 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1sjpA1 ARG 116 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 1sjpA1 ARG 116 HG2 0.01 0.18 0.14 -0.04 1.67 1.96 1sjpA1 ARG 116 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 1sjpA1 ARG 116 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1sjpA1 ARG 116 HD3 0.01 -0.09 0.00 -0.04 3.22 3.10 1sjpA1 GLY 117 H 0.01 0.37 -0.60 -0.55 8.43 7.66 1sjpA1 GLY 117 HA2 0.01 0.01 0.55 -0.51 4.01 4.06 1sjpA1 GLY 117 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1sjpA1 ILE 118 H 0.01 0.63 -0.01 -0.55 8.25 8.33 1sjpA1 ILE 118 HA 0.01 0.14 0.40 -0.75 4.18 3.97 1sjpA1 ILE 118 HB 0.01 0.16 0.27 -0.04 1.89 2.28 1sjpA1 ILE 118 HG12 0.01 0.07 0.15 -0.04 1.49 1.67 1sjpA1 ILE 118 HG13 0.01 0.19 0.21 -0.04 1.21 1.58 1sjpA1 ILE 118 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.78 1sjpA1 ILE 118 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1sjpA1 GLU 119 H 0.01 0.38 -0.12 -0.55 8.60 8.32 1sjpA1 GLU 119 HA 0.01 0.01 0.37 -0.75 4.29 3.92 1sjpA1 GLU 119 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 1sjpA1 GLU 119 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1sjpA1 GLU 119 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1sjpA1 GLU 119 HG3 0.01 0.09 -0.07 -0.04 2.34 2.33 1sjpA1 LYS 120 H 0.01 0.62 0.03 -0.55 8.42 8.52 1sjpA1 LYS 120 HA 0.00 -0.03 0.36 -0.75 4.32 3.91 1sjpA1 LYS 120 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 1sjpA1 LYS 120 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 1sjpA1 LYS 120 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1sjpA1 LYS 120 HG3 0.00 0.17 0.13 -0.04 1.46 1.73 1sjpA1 LYS 120 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1sjpA1 LYS 120 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1sjpA1 LYS 120 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1sjpA1 LYS 120 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1sjpA1 ALA 121 H 0.00 0.33 -0.63 -0.55 8.40 7.56 1sjpA1 ALA 121 HA 0.00 0.03 0.38 -0.75 4.34 4.00 1sjpA1 ALA 121 HB3 0.00 0.06 0.17 -0.04 1.41 1.61 1sjpA1 VAL 122 H 0.00 0.57 0.01 -0.55 8.24 8.27 1sjpA1 VAL 122 HA 0.00 0.01 0.34 -0.75 4.13 3.73 1sjpA1 VAL 122 HB 0.01 0.08 0.17 -0.04 2.12 2.34 1sjpA1 VAL 122 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 1sjpA1 VAL 122 HG23 0.00 0.11 0.02 -0.04 0.95 1.04 1sjpA1 GLU 123 H 0.00 0.55 -0.04 -0.55 8.60 8.56 1sjpA1 GLU 123 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 1sjpA1 GLU 123 HB2 0.00 0.15 0.06 -0.04 2.09 2.26 1sjpA1 GLU 123 HB3 0.00 -0.02 0.00 -0.04 1.99 1.93 1sjpA1 GLU 123 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1sjpA1 GLU 123 HG3 0.00 0.13 0.02 -0.04 2.34 2.46 1sjpA1 LYS 124 H 0.00 0.43 -0.38 -0.55 8.42 7.92 1sjpA1 LYS 124 HA 0.00 0.02 0.50 -0.75 4.32 4.09 1sjpA1 LYS 124 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 1sjpA1 LYS 124 HB3 0.00 0.26 0.13 -0.04 1.79 2.15 1sjpA1 LYS 124 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 1sjpA1 LYS 124 HG3 0.00 -0.04 -0.37 -0.04 1.46 1.01 1sjpA1 LYS 124 HD2 0.00 -0.08 0.07 -0.04 1.69 1.63 1sjpA1 LYS 124 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1sjpA1 LYS 124 HE2 0.00 0.08 -0.10 -0.04 2.99 2.93 1sjpA1 LYS 124 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1sjpA1 VAL 125 H 0.00 0.41 -0.12 -0.55 8.24 7.98 1sjpA1 VAL 125 HA 0.00 0.08 0.53 -0.75 4.13 3.99 1sjpA1 VAL 125 HB 0.00 0.04 0.09 -0.04 2.12 2.21 1sjpA1 VAL 125 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1sjpA1 VAL 125 HG23 0.00 0.10 -0.03 -0.04 0.95 0.98 1sjpA1 THR 126 H 0.00 0.78 0.04 -0.55 8.28 8.55 1sjpA1 THR 126 HA 0.00 -0.02 0.47 -0.75 4.39 4.09 1sjpA1 THR 126 HB 0.00 0.12 0.09 -0.04 4.32 4.50 1sjpA1 THR 126 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1sjpA1 GLU 127 H 0.00 0.46 -0.28 -0.55 8.60 8.23 1sjpA1 GLU 127 HA 0.00 0.04 0.51 -0.75 4.29 4.09 1sjpA1 GLU 127 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1sjpA1 GLU 127 HB3 0.00 0.11 0.14 -0.04 1.99 2.20 1sjpA1 GLU 127 HG2 0.00 0.34 0.18 -0.04 2.34 2.82 1sjpA1 GLU 127 HG3 0.00 -0.02 -0.29 -0.04 2.34 1.98 1sjpA1 THR 128 H 0.00 0.30 -0.29 -0.55 8.28 7.75 1sjpA1 THR 128 HA 0.00 0.03 0.43 -0.75 4.39 4.11 1sjpA1 THR 128 HB 0.00 0.05 0.15 -0.04 4.32 4.48 1sjpA1 THR 128 HG23 0.00 -0.01 0.01 -0.04 1.22 1.17 1sjpA1 LEU 129 H 0.00 0.51 -0.21 -0.55 8.37 8.13 1sjpA1 LEU 129 HA 0.00 0.04 0.38 -0.75 4.35 4.01 1sjpA1 LEU 129 HB2 0.00 0.06 0.09 -0.04 1.64 1.76 1sjpA1 LEU 129 HB3 0.00 -0.09 -0.07 -0.04 1.64 1.44 1sjpA1 LEU 129 HG 0.00 0.33 0.06 -0.04 1.64 1.99 1sjpA1 LEU 129 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.74 1sjpA1 LEU 129 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.67 1sjpA1 LEU 130 H 0.00 0.38 -0.18 -0.55 8.37 8.03 1sjpA1 LEU 130 HA 0.00 0.04 0.23 -0.75 4.35 3.87 1sjpA1 LEU 130 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1sjpA1 LEU 130 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 1sjpA1 LEU 130 HG 0.00 0.00 0.06 -0.04 1.64 1.67 1sjpA1 LEU 130 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1sjpA1 LEU 130 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1sjpA1 LYS 131 H 0.00 0.34 -0.41 -0.55 8.42 7.79 1sjpA1 LYS 131 HA 0.00 0.02 0.42 -0.75 4.32 4.01 1sjpA1 LYS 131 HB2 0.00 -0.09 0.09 -0.04 1.87 1.84 1sjpA1 LYS 131 HB3 0.00 0.10 0.13 -0.04 1.79 1.98 1sjpA1 LYS 131 HG2 0.00 0.17 0.14 -0.04 1.46 1.72 1sjpA1 LYS 131 HG3 0.00 0.04 -0.23 -0.04 1.46 1.23 1sjpA1 LYS 131 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1sjpA1 LYS 131 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1sjpA1 LYS 131 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1sjpA1 LYS 131 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1sjpA1 GLY 132 H 0.00 0.40 -0.23 -0.55 8.43 8.06 1sjpA1 GLY 132 HA2 0.00 0.04 0.55 -0.51 4.01 4.09 1sjpA1 GLY 132 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 1sjpA1 ALA 133 H 0.00 0.42 -0.52 -0.55 8.40 7.76 1sjpA1 ALA 133 HA 0.01 0.17 0.93 -0.75 4.34 4.69 1sjpA1 ALA 133 HB3 0.00 -0.05 0.06 -0.04 1.41 1.38 1sjpA1 LYS 134 H 0.01 0.37 0.25 -0.55 8.42 8.49 1sjpA1 LYS 134 HA 0.01 0.02 0.47 -0.75 4.32 4.06 1sjpA1 LYS 134 HB2 0.01 -0.08 0.11 -0.04 1.87 1.86 1sjpA1 LYS 134 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 1sjpA1 LYS 134 HG2 0.01 0.10 0.11 -0.04 1.46 1.64 1sjpA1 LYS 134 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.34 1sjpA1 LYS 134 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1sjpA1 LYS 134 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 1sjpA1 LYS 134 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1sjpA1 LYS 134 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 1sjpA1 GLU 135 H 0.00 0.19 0.33 -0.55 8.60 8.58 1sjpA1 GLU 135 HA 0.00 0.05 0.32 -0.75 4.29 3.91 1sjpA1 GLU 135 HB2 0.00 -0.10 0.11 -0.04 2.09 2.06 1sjpA1 GLU 135 HB3 0.00 0.02 -0.00 -0.04 1.99 1.96 1sjpA1 GLU 135 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1sjpA1 GLU 135 HG3 0.00 0.18 0.15 -0.04 2.34 2.63 1sjpA1 VAL 136 H 0.00 0.26 0.14 -0.55 8.24 8.09 1sjpA1 VAL 136 HA 0.00 0.04 0.84 -0.75 4.13 4.26 1sjpA1 VAL 136 HB 0.00 0.07 -0.12 -0.04 2.12 2.04 1sjpA1 VAL 136 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1sjpA1 VAL 136 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 1sjpA1 GLU 137 H 0.00 -0.01 0.07 -0.55 8.60 8.12 1sjpA1 GLU 137 HA 0.00 0.28 0.94 -0.75 4.29 4.76 1sjpA1 GLU 137 HB2 0.00 0.04 -0.24 -0.04 2.09 1.85 1sjpA1 GLU 137 HB3 0.00 -0.08 0.02 -0.04 1.99 1.89 1sjpA1 GLU 137 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.12 1sjpA1 GLU 137 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 1sjpA1 THR 138 H 0.00 0.03 0.15 -0.55 8.28 7.92 1sjpA1 THR 138 HA 0.00 0.21 0.51 -0.75 4.39 4.35 1sjpA1 THR 138 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 1sjpA1 THR 138 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 1sjpA1 LYS 139 H 0.00 0.21 0.17 -0.55 8.42 8.26 1sjpA1 LYS 139 HA -0.00 0.14 0.42 -0.75 4.32 4.13 1sjpA1 LYS 139 HB2 0.00 -0.04 0.04 -0.04 1.87 1.84 1sjpA1 LYS 139 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 1sjpA1 LYS 139 HG2 -0.00 0.09 0.04 -0.04 1.46 1.55 1sjpA1 LYS 139 HG3 -0.00 0.08 0.11 -0.04 1.46 1.61 1sjpA1 LYS 139 HD2 0.00 -0.14 0.17 -0.04 1.69 1.69 1sjpA1 LYS 139 HD3 0.00 -0.02 0.08 -0.04 1.68 1.70 1sjpA1 LYS 139 HE2 0.00 -0.00 0.05 -0.04 2.99 2.99 1sjpA1 LYS 139 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1sjpA1 GLU 140 H 0.00 0.10 -0.11 -0.55 8.60 8.05 1sjpA1 GLU 140 HA 0.00 0.07 0.29 -0.75 4.29 3.90 1sjpA1 GLU 140 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 1sjpA1 GLU 140 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 1sjpA1 GLU 140 HG2 0.00 0.06 0.01 -0.04 2.34 2.36 1sjpA1 GLU 140 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1sjpA1 GLN 141 H 0.00 0.02 -0.57 -0.55 8.47 7.37 1sjpA1 GLN 141 HA 0.00 0.08 0.38 -0.75 4.36 4.07 1sjpA1 GLN 141 HB2 0.00 0.16 0.11 -0.04 2.15 2.39 1sjpA1 GLN 141 HB3 0.00 0.04 -0.02 -0.04 2.02 2.00 1sjpA1 GLN 141 HG2 0.00 0.11 0.02 -0.04 2.40 2.49 1sjpA1 GLN 141 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 1sjpA1 GLN 141 HE21 0.00 0.09 0.07 -0.04 6.97 7.09 1sjpA1 GLN 141 HE22 0.00 0.05 0.07 -0.04 7.69 7.77 1sjpA1 ILE 142 H 0.00 0.56 -0.05 -0.55 8.25 8.21 1sjpA1 ILE 142 HA 0.00 0.01 0.36 -0.75 4.18 3.80 1sjpA1 ILE 142 HB -0.00 -0.00 0.16 -0.04 1.89 2.00 1sjpA1 ILE 142 HG12 -0.00 -0.02 -0.11 -0.04 1.49 1.33 1sjpA1 ILE 142 HG13 0.00 0.15 -0.21 -0.04 1.21 1.12 1sjpA1 ILE 142 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1sjpA1 ILE 142 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 1sjpA1 ALA 143 H 0.00 0.67 -0.06 -0.55 8.40 8.46 1sjpA1 ALA 143 HA 0.00 0.10 0.20 -0.75 4.34 3.89 1sjpA1 ALA 143 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27 1sjpA1 ALA 144 H 0.00 0.43 -0.61 -0.55 8.40 7.68 1sjpA1 ALA 144 HA 0.00 -0.01 0.55 -0.75 4.34 4.13 1sjpA1 ALA 144 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1sjpA1 THR 145 H 0.00 0.65 0.13 -0.55 8.28 8.51 1sjpA1 THR 145 HA 0.00 0.01 0.47 -0.75 4.39 4.12 1sjpA1 THR 145 HB 0.00 0.10 0.20 -0.04 4.32 4.58 1sjpA1 THR 145 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1sjpA1 ALA 146 H 0.00 0.59 -0.05 -0.55 8.40 8.39 1sjpA1 ALA 146 HA 0.00 0.03 0.38 -0.75 4.34 3.99 1sjpA1 ALA 146 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 1sjpA1 ALA 147 H 0.00 0.40 -0.32 -0.55 8.40 7.94 1sjpA1 ALA 147 HA 0.00 0.19 0.46 -0.75 4.34 4.23 1sjpA1 ALA 147 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1sjpA1 ILE 148 H 0.00 0.44 -0.45 -0.55 8.25 7.69 1sjpA1 ILE 148 HA -0.00 0.06 0.68 -0.75 4.18 4.16 1sjpA1 ILE 148 HB 0.00 0.22 0.21 -0.04 1.89 2.27 1sjpA1 ILE 148 HG12 -0.00 0.01 0.12 -0.04 1.49 1.58 1sjpA1 ILE 148 HG13 0.00 0.15 0.10 -0.04 1.21 1.42 1sjpA1 ILE 148 HG23 -0.00 -0.03 -0.00 -0.04 0.93 0.85 1sjpA1 ILE 148 HD13 0.00 -0.05 -0.03 -0.04 0.88 0.76 1sjpA1 SER 149 H 0.00 0.33 0.02 -0.55 8.46 8.27 1sjpA1 SER 149 HA 0.00 0.06 0.48 -0.75 4.49 4.28 1sjpA1 SER 149 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 1sjpA1 SER 149 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 1sjpA1 ALA 150 H 0.00 0.14 -0.62 -0.55 8.40 7.38 1sjpA1 ALA 150 HA 0.01 0.16 0.78 -0.75 4.34 4.54 1sjpA1 ALA 150 HB3 0.01 -0.02 -0.12 -0.04 1.41 1.23 1sjpA1 GLY 151 H 0.00 0.15 -0.25 -0.55 8.43 7.79 1sjpA1 GLY 151 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 1sjpA1 GLY 151 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 1sjpA1 ASP 152 H 0.00 0.45 -0.08 -0.55 8.40 8.23 1sjpA1 ASP 152 HA 0.00 0.06 0.63 -0.75 4.63 4.57 1sjpA1 ASP 152 HB2 0.01 0.28 -0.18 -0.04 2.71 2.78 1sjpA1 ASP 152 HB3 0.01 -0.03 -0.14 -0.04 2.70 2.50 1sjpA1 GLN 153 H 0.00 0.18 0.15 -0.55 8.47 8.25 1sjpA1 GLN 153 HA 0.00 0.19 0.55 -0.75 4.36 4.35 1sjpA1 GLN 153 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 1sjpA1 GLN 153 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1sjpA1 GLN 153 HG2 0.00 0.04 -0.02 -0.04 2.40 2.39 1sjpA1 GLN 153 HG3 0.00 -0.04 -0.14 -0.04 2.39 2.17 1sjpA1 GLN 153 HE21 0.00 0.07 -0.14 -0.04 6.97 6.86 1sjpA1 GLN 153 HE22 0.00 -0.09 -0.06 -0.04 7.69 7.50 1sjpA1 SER 154 H 0.00 0.14 0.08 -0.55 8.46 8.13 1sjpA1 SER 154 HA 0.00 0.07 0.36 -0.75 4.49 4.18 1sjpA1 SER 154 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1sjpA1 SER 154 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1sjpA1 ILE 155 H 0.01 0.07 -0.34 -0.55 8.25 7.44 1sjpA1 ILE 155 HA 0.00 0.07 0.35 -0.75 4.18 3.85 1sjpA1 ILE 155 HB 0.01 0.07 -0.12 -0.04 1.89 1.80 1sjpA1 ILE 155 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 1sjpA1 ILE 155 HG13 0.01 -0.11 -0.03 -0.04 1.21 1.03 1sjpA1 ILE 155 HG23 0.01 0.02 -0.19 -0.04 0.93 0.72 1sjpA1 ILE 155 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 1sjpA1 GLY 156 H 0.00 0.26 -0.40 -0.55 8.43 7.75 1sjpA1 GLY 156 HA2 0.00 -0.03 0.41 -0.51 4.01 3.88 1sjpA1 GLY 156 HA3 0.00 0.21 0.34 -0.51 4.01 4.06 1sjpA1 ASP 157 H 0.00 0.76 0.07 -0.55 8.40 8.68 1sjpA1 ASP 157 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 1sjpA1 ASP 157 HB2 0.00 0.07 0.11 -0.04 2.71 2.85 1sjpA1 ASP 157 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 1sjpA1 LEU 158 H 0.00 0.60 -0.18 -0.55 8.37 8.24 1sjpA1 LEU 158 HA -0.00 0.01 0.36 -0.75 4.35 3.97 1sjpA1 LEU 158 HB2 0.00 0.07 0.06 -0.04 1.64 1.73 1sjpA1 LEU 158 HB3 0.00 0.09 0.00 -0.04 1.64 1.69 1sjpA1 LEU 158 HG -0.00 -0.03 -0.18 -0.04 1.64 1.39 1sjpA1 LEU 158 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1sjpA1 LEU 158 HD23 0.00 0.02 -0.24 -0.04 0.89 0.63 1sjpA1 ILE 159 H -0.00 0.41 -0.30 -0.55 8.25 7.80 1sjpA1 ILE 159 HA -0.00 0.04 0.41 -0.75 4.18 3.87 1sjpA1 ILE 159 HB -0.00 0.10 0.12 -0.04 1.89 2.07 1sjpA1 ILE 159 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1sjpA1 ILE 159 HG13 -0.00 0.11 0.05 -0.04 1.21 1.32 1sjpA1 ILE 159 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 1sjpA1 ILE 159 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.69 1sjpA1 ALA 160 H -0.00 0.60 -0.14 -0.55 8.40 8.32 1sjpA1 ALA 160 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1sjpA1 ALA 160 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1sjpA1 GLU 161 H -0.00 0.37 -0.44 -0.55 8.60 7.99 1sjpA1 GLU 161 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 1sjpA1 GLU 161 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 1sjpA1 GLU 161 HB3 -0.00 0.26 0.20 -0.04 1.99 2.41 1sjpA1 GLU 161 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1sjpA1 GLU 161 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.12 1sjpA1 ALA 162 H -0.00 0.64 0.02 -0.55 8.40 8.51 1sjpA1 ALA 162 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1sjpA1 ALA 162 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1sjpA1 MET 163 H -0.00 0.56 -0.40 -0.55 8.47 8.08 1sjpA1 MET 163 HA -0.01 0.19 0.27 -0.75 4.52 4.22 1sjpA1 MET 163 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 1sjpA1 MET 163 HB3 -0.00 -0.10 -0.09 -0.04 2.03 1.80 1sjpA1 MET 163 HG2 -0.01 0.13 -0.09 -0.04 2.63 2.62 1sjpA1 MET 163 HG3 -0.01 0.07 -0.12 -0.04 2.56 2.46 1sjpA1 MET 163 HE3 -0.00 0.05 -0.03 -0.04 2.10 2.07 1sjpA1 ASP 164 H -0.00 0.33 -0.35 -0.55 8.40 7.82 1sjpA1 ASP 164 HA -0.00 0.03 0.68 -0.75 4.63 4.59 1sjpA1 ASP 164 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.78 1sjpA1 ASP 164 HB3 -0.00 0.10 0.21 -0.04 2.70 2.97 1sjpA1 LYS 165 H -0.00 0.41 -0.03 -0.55 8.42 8.24 1sjpA1 LYS 165 HA -0.00 0.13 0.77 -0.75 4.32 4.46 1sjpA1 LYS 165 HB2 -0.00 0.00 0.08 -0.04 1.87 1.90 1sjpA1 LYS 165 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.77 1sjpA1 LYS 165 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.46 1sjpA1 LYS 165 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1sjpA1 LYS 165 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1sjpA1 LYS 165 HD3 -0.00 0.03 -0.17 -0.04 1.68 1.50 1sjpA1 LYS 165 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1sjpA1 LYS 165 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1sjpA1 VAL 166 H -0.01 0.40 -0.01 -0.55 8.24 8.07 1sjpA1 VAL 166 HA -0.01 0.26 0.57 -0.75 4.13 4.20 1sjpA1 VAL 166 HB -0.01 0.14 -0.07 -0.04 2.12 2.15 1sjpA1 VAL 166 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 1sjpA1 VAL 166 HG23 -0.01 -0.05 -0.03 -0.04 0.95 0.83 1sjpA1 GLY 167 H -0.00 0.01 -0.68 -0.55 8.43 7.21 1sjpA1 GLY 167 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 1sjpA1 GLY 167 HA3 -0.00 0.08 0.47 -0.51 4.01 4.05 1sjpA1 ASN 168 H -0.00 0.11 0.14 -0.55 8.53 8.24 1sjpA1 ASN 168 HA -0.00 0.04 0.36 -0.75 4.76 4.40 1sjpA1 ASN 168 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.89 1sjpA1 ASN 168 HB3 -0.00 0.03 0.00 -0.04 2.79 2.78 1sjpA1 ASN 168 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1sjpA1 ASN 168 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.74 1sjpA1 GLU 169 H -0.00 0.05 -0.21 -0.55 8.60 7.89 1sjpA1 GLU 169 HA -0.00 0.15 0.67 -0.75 4.29 4.35 1sjpA1 GLU 169 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.04 1sjpA1 GLU 169 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 1sjpA1 GLU 169 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 1sjpA1 GLU 169 HG3 -0.00 0.06 -0.04 -0.04 2.34 2.32 1sjpA1 GLY 170 H -0.01 0.71 -0.60 -0.55 8.43 7.98 1sjpA1 GLY 170 HA2 -0.01 -0.04 0.45 -0.51 4.01 3.91 1sjpA1 GLY 170 HA3 -0.01 0.36 0.13 -0.51 4.01 3.98 1sjpA1 VAL 171 H -0.01 0.15 0.13 -0.55 8.24 7.97 1sjpA1 VAL 171 HA -0.02 -0.01 0.38 -0.75 4.13 3.73 1sjpA1 VAL 171 HB -0.02 0.15 0.21 -0.04 2.12 2.42 1sjpA1 VAL 171 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.70 1sjpA1 VAL 171 HG23 -0.01 -0.02 0.11 -0.04 0.95 0.99 1sjpA1 ILE 172 H -0.02 0.14 0.04 -0.55 8.25 7.86 1sjpA1 ILE 172 HA -0.02 0.13 0.72 -0.75 4.18 4.25 1sjpA1 ILE 172 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1sjpA1 ILE 172 HG12 -0.01 -0.01 -0.20 -0.04 1.49 1.23 1sjpA1 ILE 172 HG13 -0.01 0.28 -0.87 -0.04 1.21 0.57 1sjpA1 ILE 172 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1sjpA1 ILE 172 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 1sjpA1 THR 173 H -0.02 0.50 0.15 -0.55 8.28 8.36 1sjpA1 THR 173 HA -0.03 0.13 0.74 -0.75 4.39 4.47 1sjpA1 THR 173 HB -0.03 0.03 -0.03 -0.04 4.32 4.25 1sjpA1 THR 173 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1sjpA1 VAL 174 H -0.03 0.20 0.13 -0.55 8.24 7.99 1sjpA1 VAL 174 HA -0.02 0.32 0.98 -0.75 4.13 4.65 1sjpA1 VAL 174 HB -0.04 0.01 0.15 -0.04 2.12 2.20 1sjpA1 VAL 174 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1sjpA1 VAL 174 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.65 1sjpA1 GLU 175 H -0.01 0.54 0.16 -0.55 8.60 8.74 1sjpA1 GLU 175 HA -0.01 0.16 0.93 -0.75 4.29 4.61 1sjpA1 GLU 175 HB2 -0.02 -0.02 -0.17 -0.04 2.09 1.84 1sjpA1 GLU 175 HB3 -0.01 -0.02 -0.12 -0.04 1.99 1.79 1sjpA1 GLU 175 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1sjpA1 GLU 175 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1sjpA1 GLU 176 H -0.01 0.12 0.13 -0.55 8.60 8.30 1sjpA1 GLU 176 HA -0.00 0.17 0.58 -0.75 4.29 4.28 1sjpA1 GLU 176 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 1sjpA1 GLU 176 HB3 -0.00 0.02 -0.09 -0.04 1.99 1.88 1sjpA1 GLU 176 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1sjpA1 GLU 176 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1sjpA1 SER 177 H -0.01 0.40 0.17 -0.55 8.46 8.47 1sjpA1 SER 177 HA -0.03 0.18 0.83 -0.75 4.49 4.71 1sjpA1 SER 177 HB2 -0.02 -0.01 -0.37 -0.04 3.95 3.51 1sjpA1 SER 177 HB3 -0.02 0.03 -0.30 -0.04 3.93 3.60 1sjpA1 ASN 178 H -0.05 0.22 0.06 -0.55 8.53 8.20 1sjpA1 ASN 178 HA -0.07 0.16 0.64 -0.75 4.76 4.74 1sjpA1 ASN 178 HB2 -0.06 0.00 0.09 -0.04 2.88 2.88 1sjpA1 ASN 178 HB3 -0.08 0.01 0.19 -0.04 2.79 2.87 1sjpA1 ASN 178 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1sjpA1 ASN 178 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1sjpA1 THR 179 H -0.11 0.08 -0.86 -0.55 8.28 6.85 1sjpA1 THR 179 HA -0.53 0.17 0.78 -0.75 4.39 4.06 1sjpA1 THR 179 HB -0.11 -0.08 -0.10 -0.04 4.32 3.99 1sjpA1 THR 179 HG23 -0.13 -0.00 -0.32 -0.04 1.22 0.73 1sjpA1 PHE 180 H -1.26 0.19 -0.00 -0.55 8.34 6.72 1sjpA1 PHE 180 HA 0.00 0.02 0.28 -0.75 4.62 4.17 1sjpA1 PHE 180 HB2 0.00 0.02 0.01 -0.04 3.15 3.14 1sjpA1 PHE 180 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 1sjpA1 PHE 180 HD2 0.00 0.02 0.05 -0.04 7.28 7.31 1sjpA1 PHE 180 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 1sjpA1 PHE 180 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 1sjpA1 GLY 181 H 0.07 0.26 0.27 -0.55 8.43 8.49 1sjpA1 GLY 181 HA2 0.08 0.05 0.34 -0.51 4.01 3.97 1sjpA1 GLY 181 HA3 0.06 -0.01 0.36 -0.51 4.01 3.91 1sjpA1 LEU 182 H 0.02 0.15 -0.04 -0.55 8.37 7.96 1sjpA1 LEU 182 HA 0.01 0.41 0.76 -0.75 4.35 4.78 1sjpA1 LEU 182 HB2 0.02 0.09 -0.27 -0.04 1.64 1.45 1sjpA1 LEU 182 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1sjpA1 LEU 182 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 1sjpA1 LEU 182 HD13 0.01 0.07 0.05 -0.04 0.93 1.02 1sjpA1 LEU 182 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1sjpA1 GLN 183 H -0.00 0.38 0.31 -0.55 8.47 8.60 1sjpA1 GLN 183 HA -0.00 0.21 0.95 -0.75 4.36 4.76 1sjpA1 GLN 183 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 1sjpA1 GLN 183 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1sjpA1 GLN 183 HG2 -0.01 0.05 -0.05 -0.04 2.40 2.34 1sjpA1 GLN 183 HG3 -0.00 0.05 -0.12 -0.04 2.39 2.27 1sjpA1 GLN 183 HE21 -0.01 0.07 -0.25 -0.04 6.97 6.74 1sjpA1 GLN 183 HE22 0.00 0.05 -0.17 -0.04 7.69 7.53 1sjpA1 LEU 184 H -0.00 0.19 0.12 -0.55 8.37 8.14 1sjpA1 LEU 184 HA -0.01 0.30 1.01 -0.75 4.35 4.90 1sjpA1 LEU 184 HB2 -0.00 -0.01 -0.11 -0.04 1.64 1.47 1sjpA1 LEU 184 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.69 1sjpA1 LEU 184 HG -0.01 0.02 -0.34 -0.04 1.64 1.27 1sjpA1 LEU 184 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 1sjpA1 LEU 184 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 1sjpA1 GLU 185 H -0.01 0.65 0.22 -0.55 8.60 8.92 1sjpA1 GLU 185 HA -0.01 0.12 0.83 -0.75 4.29 4.48 1sjpA1 GLU 185 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1sjpA1 GLU 185 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1sjpA1 GLU 185 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1sjpA1 GLU 185 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1sjpA1 LEU 186 H -0.01 0.21 0.16 -0.55 8.37 8.19 1sjpA1 LEU 186 HA -0.01 0.28 0.91 -0.75 4.35 4.78 1sjpA1 LEU 186 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 1sjpA1 LEU 186 HB3 -0.01 0.11 0.02 -0.04 1.64 1.72 1sjpA1 LEU 186 HG -0.01 -0.04 -0.32 -0.04 1.64 1.23 1sjpA1 LEU 186 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1sjpA1 LEU 186 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.83 1sjpA1 THR 187 H -0.01 0.49 0.22 -0.55 8.28 8.44 1sjpA1 THR 187 HA -0.01 0.16 0.81 -0.75 4.39 4.60 1sjpA1 THR 187 HB -0.01 -0.10 0.24 -0.04 4.32 4.41 1sjpA1 THR 187 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.92 1sjpA1 GLU 188 H -0.01 0.07 0.22 -0.55 8.60 8.33 1sjpA1 GLU 188 HA -0.01 0.22 0.64 -0.75 4.29 4.40 1sjpA1 GLU 188 HB2 -0.01 -0.12 0.09 -0.04 2.09 2.00 1sjpA1 GLU 188 HB3 -0.00 0.10 0.19 -0.04 1.99 2.23 1sjpA1 GLU 188 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1sjpA1 GLU 188 HG3 -0.01 -0.04 0.12 -0.04 2.34 2.37 1sjpA1 GLY 189 H -0.00 0.25 0.24 -0.55 8.43 8.38 1sjpA1 GLY 189 HA2 0.00 -0.09 0.34 -0.51 4.01 3.76 1sjpA1 GLY 189 HA3 -0.01 0.24 0.93 -0.51 4.01 4.67 1sjpA1 MET 190 H 0.01 0.24 0.32 -0.55 8.47 8.50 1sjpA1 MET 190 HA 0.01 0.27 0.81 -0.75 4.52 4.86 1sjpA1 MET 190 HB2 0.07 -0.05 0.14 -0.04 2.15 2.26 1sjpA1 MET 190 HB3 0.03 0.39 -0.09 -0.04 2.03 2.32 1sjpA1 MET 190 HG2 0.06 -0.10 -0.05 -0.04 2.63 2.50 1sjpA1 MET 190 HG3 0.15 -0.05 -0.25 -0.04 2.56 2.37 1sjpA1 MET 190 HE3 0.15 -0.00 -0.15 -0.04 2.10 2.06 1sjpA1 ARG 191 H 0.02 0.28 0.28 -0.55 8.46 8.49 1sjpA1 ARG 191 HA -0.15 0.28 1.08 -0.75 4.34 4.80 1sjpA1 ARG 191 HB2 -0.10 -0.04 0.05 -0.04 1.90 1.77 1sjpA1 ARG 191 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 1sjpA1 ARG 191 HG2 -0.06 -0.05 -0.31 -0.04 1.67 1.21 1sjpA1 ARG 191 HG3 -0.18 0.11 -0.01 -0.04 1.67 1.54 1sjpA1 ARG 191 HD2 -0.10 -0.04 -0.15 -0.04 3.22 2.90 1sjpA1 ARG 191 HD3 -0.10 -0.03 -0.15 -0.04 3.22 2.90 1sjpA1 PHE 192 H -0.61 0.46 0.35 -0.55 8.34 7.99 1sjpA1 PHE 192 HA -0.01 0.22 0.86 -0.75 4.62 4.93 1sjpA1 PHE 192 HB2 -0.01 -0.04 0.04 -0.04 3.15 3.09 1sjpA1 PHE 192 HB3 -0.01 0.07 -0.05 -0.04 3.06 3.03 1sjpA1 PHE 192 HD2 -0.01 -0.01 -0.27 -0.04 7.28 6.94 1sjpA1 PHE 192 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.23 1sjpA1 PHE 192 HZ -0.02 -0.03 -0.16 -0.04 7.32 7.07 1sjpA1 ASP 193 H 0.17 0.16 0.09 -0.55 8.40 8.27 1sjpA1 ASP 193 HA 0.01 0.21 0.59 -0.75 4.63 4.69 1sjpA1 ASP 193 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1sjpA1 ASP 193 HB3 0.07 -0.04 0.23 -0.04 2.70 2.91 1sjpA1 LYS 194 H 0.00 0.34 -0.16 -0.55 8.42 8.04 1sjpA1 LYS 194 HA 0.08 0.09 0.56 -0.75 4.32 4.29 1sjpA1 LYS 194 HB2 0.69 -0.14 -0.19 -0.04 1.87 2.19 1sjpA1 LYS 194 HB3 0.26 0.11 -0.08 -0.04 1.79 2.03 1sjpA1 LYS 194 HG2 0.14 0.08 -0.22 -0.04 1.46 1.41 1sjpA1 LYS 194 HG3 0.09 0.00 -0.27 -0.04 1.46 1.25 1sjpA1 LYS 194 HD2 0.08 0.07 -0.03 -0.04 1.69 1.76 1sjpA1 LYS 194 HD3 0.08 -0.07 0.09 -0.04 1.68 1.74 1sjpA1 LYS 194 HE2 0.05 0.05 -0.11 -0.04 2.99 2.94 1sjpA1 LYS 194 HE3 0.05 -0.08 -0.02 -0.04 2.99 2.91 1sjpA1 GLY 195 H -0.04 0.18 -0.03 -0.55 8.43 7.99 1sjpA1 GLY 195 HA2 -0.21 -0.01 0.37 -0.51 4.01 3.64 1sjpA1 GLY 195 HA3 -0.26 0.29 -0.14 -0.51 4.01 3.39 1sjpA1 TYR 196 H -0.79 0.42 0.12 -0.55 8.29 7.49 1sjpA1 TYR 196 HA 0.03 0.14 0.70 -0.75 4.56 4.67 1sjpA1 TYR 196 HB2 0.19 0.02 0.10 -0.04 3.06 3.33 1sjpA1 TYR 196 HB3 0.03 -0.06 0.06 -0.04 2.98 2.97 1sjpA1 TYR 196 HD2 0.08 -0.06 -0.27 -0.04 7.15 6.86 1sjpA1 TYR 196 HE2 0.05 -0.02 -0.14 -0.04 6.85 6.70 1sjpA1 ILE 197 H 0.20 0.59 0.35 -0.55 8.25 8.84 1sjpA1 ILE 197 HA 0.15 0.09 0.49 -0.75 4.18 4.16 1sjpA1 ILE 197 HB 0.20 -0.02 0.08 -0.04 1.89 2.10 1sjpA1 ILE 197 HG12 0.09 0.00 -0.02 -0.04 1.49 1.52 1sjpA1 ILE 197 HG13 0.10 0.18 -0.07 -0.04 1.21 1.39 1sjpA1 ILE 197 HG23 0.10 -0.01 0.01 -0.04 0.93 0.99 1sjpA1 ILE 197 HD13 0.07 -0.05 -0.18 -0.04 0.88 0.68 1sjpA1 SER 198 H 0.40 0.16 -0.00 -0.55 8.46 8.48 1sjpA1 SER 198 HA 0.12 0.18 0.83 -0.75 4.49 4.86 1sjpA1 SER 198 HB2 0.04 0.06 -0.05 -0.04 3.95 3.96 1sjpA1 SER 198 HB3 0.13 0.01 0.06 -0.04 3.93 4.09 1sjpA1 GLY 199 H 0.09 0.19 0.12 -0.55 8.43 8.29 1sjpA1 GLY 199 HA2 -0.89 0.17 0.52 -0.51 4.01 3.30 1sjpA1 GLY 199 HA3 -0.09 0.10 0.31 -0.51 4.01 3.82 1sjpA1 TYR 200 H 0.21 0.04 -0.11 -0.55 8.29 7.88 1sjpA1 TYR 200 HA -0.16 0.12 0.34 -0.75 4.56 4.12 1sjpA1 TYR 200 HB2 -0.31 -0.07 0.02 -0.04 3.06 2.65 1sjpA1 TYR 200 HB3 -0.23 0.11 0.07 -0.04 2.98 2.88 1sjpA1 TYR 200 HD2 -0.11 -0.07 0.04 -0.04 7.15 6.97 1sjpA1 TYR 200 HE2 -0.05 0.01 0.00 -0.04 6.85 6.77 1sjpA1 PHE 201 H -0.11 0.04 -0.90 -0.55 8.34 6.82 1sjpA1 PHE 201 HA -0.04 0.17 0.51 -0.75 4.62 4.51 1sjpA1 PHE 201 HB2 -0.18 0.13 0.04 -0.04 3.15 3.10 1sjpA1 PHE 201 HB3 -0.04 -0.01 0.06 -0.04 3.06 3.03 1sjpA1 PHE 201 HD2 -0.01 0.19 0.12 -0.04 7.28 7.55 1sjpA1 PHE 201 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 1sjpA1 PHE 201 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.15 1sjpA1 VAL 202 H -0.18 0.50 -0.27 -0.55 8.24 7.74 1sjpA1 VAL 202 HA 0.01 -0.08 0.05 -0.75 4.13 3.36 1sjpA1 VAL 202 HB -0.11 0.06 -0.01 -0.04 2.12 2.02 1sjpA1 VAL 202 HG13 0.00 0.01 -0.27 -0.04 0.97 0.67 1sjpA1 VAL 202 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.66 1sjpA1 THR 203 H 0.03 0.46 0.53 -0.55 8.28 8.75 1sjpA1 THR 203 HA -0.00 0.26 0.96 -0.75 4.39 4.85 1sjpA1 THR 203 HB 0.01 0.02 0.20 -0.04 4.32 4.51 1sjpA1 THR 203 HG23 0.03 0.07 -0.01 -0.04 1.22 1.26 1sjpA1 ASP 204 H 0.02 0.49 0.29 -0.55 8.40 8.66 1sjpA1 ASP 204 HA 0.01 0.26 0.90 -0.75 4.63 5.04 1sjpA1 ASP 204 HB2 0.01 0.11 0.02 -0.04 2.71 2.81 1sjpA1 ASP 204 HB3 0.02 -0.02 0.20 -0.04 2.70 2.87 1sjpA1 PRO 205 HA -0.01 0.06 0.30 -0.51 4.44 4.29 1sjpA1 PRO 205 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.23 1sjpA1 PRO 205 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1sjpA1 PRO 205 HG2 -0.03 0.08 -0.00 -0.04 2.03 2.04 1sjpA1 PRO 205 HG3 -0.04 0.09 -0.06 -0.04 2.03 1.98 1sjpA1 PRO 205 HD2 -0.01 0.12 0.07 -0.04 3.68 3.83 1sjpA1 PRO 205 HD3 -0.01 0.23 -0.59 -0.04 3.65 3.23 1sjpA1 GLU 206 H 0.01 0.04 -0.47 -0.55 8.60 7.64 1sjpA1 GLU 206 HA 0.01 0.11 0.48 -0.75 4.29 4.14 1sjpA1 GLU 206 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1sjpA1 GLU 206 HB3 0.03 0.06 -0.06 -0.04 1.99 1.97 1sjpA1 GLU 206 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1sjpA1 GLU 206 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.28 1sjpA1 ARG 207 H 0.03 0.12 0.03 -0.55 8.46 8.09 1sjpA1 ARG 207 HA 0.04 0.17 0.62 -0.75 4.34 4.42 1sjpA1 ARG 207 HB2 0.03 -0.05 0.10 -0.04 1.90 1.94 1sjpA1 ARG 207 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1sjpA1 ARG 207 HG2 0.06 0.07 -0.01 -0.04 1.67 1.75 1sjpA1 ARG 207 HG3 0.05 -0.09 -0.04 -0.04 1.67 1.55 1sjpA1 ARG 207 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 1sjpA1 ARG 207 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 1sjpA1 GLN 208 H 0.03 0.28 -0.28 -0.55 8.47 7.96 1sjpA1 GLN 208 HA 0.06 -0.03 0.20 -0.75 4.36 3.83 1sjpA1 GLN 208 HB2 0.05 0.09 -0.27 -0.04 2.15 1.98 1sjpA1 GLN 208 HB3 0.07 0.07 0.19 -0.04 2.02 2.31 1sjpA1 GLN 208 HG2 0.08 -0.02 0.03 -0.04 2.40 2.46 1sjpA1 GLN 208 HG3 0.18 -0.07 0.07 -0.04 2.39 2.53 1sjpA1 GLN 208 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1sjpA1 GLN 208 HE22 0.02 0.11 0.02 -0.04 7.69 7.80 1sjpA1 GLU 209 H 0.06 0.16 0.00 -0.55 8.60 8.29 1sjpA1 GLU 209 HA 0.17 0.31 0.89 -0.75 4.29 4.91 1sjpA1 GLU 209 HB2 0.04 -0.11 -0.10 -0.04 2.09 1.88 1sjpA1 GLU 209 HB3 0.04 0.03 -0.10 -0.04 1.99 1.91 1sjpA1 GLU 209 HG2 0.02 0.05 -0.21 -0.04 2.34 2.16 1sjpA1 GLU 209 HG3 0.03 0.10 -0.73 -0.04 2.34 1.70 1sjpA1 ALA 210 H 0.14 0.75 0.26 -0.55 8.40 9.01 1sjpA1 ALA 210 HA 0.05 -0.04 0.99 -0.75 4.34 4.59 1sjpA1 ALA 210 HB3 0.10 0.02 -0.09 -0.04 1.41 1.41 1sjpA1 VAL 211 H 0.02 0.14 0.07 -0.55 8.24 7.93 1sjpA1 VAL 211 HA 0.00 0.28 1.04 -0.75 4.13 4.69 1sjpA1 VAL 211 HB 0.00 -0.03 0.06 -0.04 2.12 2.12 1sjpA1 VAL 211 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 1sjpA1 VAL 211 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 1sjpA1 LEU 212 H -0.01 0.74 0.36 -0.55 8.37 8.91 1sjpA1 LEU 212 HA -0.01 0.20 1.00 -0.75 4.35 4.79 1sjpA1 LEU 212 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 1sjpA1 LEU 212 HB3 -0.01 0.07 -0.15 -0.04 1.64 1.51 1sjpA1 LEU 212 HG -0.03 0.00 -0.40 -0.04 1.64 1.18 1sjpA1 LEU 212 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1sjpA1 LEU 212 HD23 -0.04 0.05 -0.13 -0.04 0.89 0.73 1sjpA1 GLU 213 H -0.00 0.20 0.14 -0.55 8.60 8.39 1sjpA1 GLU 213 HA -0.00 0.20 0.94 -0.75 4.29 4.67 1sjpA1 GLU 213 HB2 0.00 -0.05 0.09 -0.04 2.09 2.08 1sjpA1 GLU 213 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 1sjpA1 GLU 213 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1sjpA1 GLU 213 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 1sjpA1 ASP 214 H 0.00 0.43 0.23 -0.55 8.40 8.52 1sjpA1 ASP 214 HA -0.01 0.29 0.44 -0.75 4.63 4.60 1sjpA1 ASP 214 HB2 0.04 0.07 0.01 -0.04 2.71 2.79 1sjpA1 ASP 214 HB3 0.03 -0.01 0.21 -0.04 2.70 2.88 1sjpA1 PRO 215 HA 0.09 0.12 0.23 -0.51 4.44 4.38 1sjpA1 PRO 215 HB2 0.02 -0.03 -0.23 -0.04 2.28 2.00 1sjpA1 PRO 215 HB3 0.00 -0.06 -0.22 -0.04 2.02 1.71 1sjpA1 PRO 215 HG2 -0.00 -0.00 -0.20 -0.04 2.03 1.78 1sjpA1 PRO 215 HG3 -0.01 -0.11 -0.17 -0.04 2.03 1.71 1sjpA1 PRO 215 HD2 -0.01 0.23 -0.39 -0.04 3.68 3.47 1sjpA1 PRO 215 HD3 0.00 0.09 -0.56 -0.04 3.65 3.13 1sjpA1 TYR 216 H 0.32 0.45 0.00 -0.55 8.29 8.51 1sjpA1 TYR 216 HA 0.02 0.25 0.68 -0.75 4.56 4.76 1sjpA1 TYR 216 HB2 0.06 0.18 0.18 -0.04 3.06 3.43 1sjpA1 TYR 216 HB3 0.04 -0.10 -0.05 -0.04 2.98 2.83 1sjpA1 TYR 216 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.13 1sjpA1 TYR 216 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1sjpA1 ILE 217 H 0.06 0.56 0.14 -0.55 8.25 8.46 1sjpA1 ILE 217 HA 0.06 0.39 0.93 -0.75 4.18 4.81 1sjpA1 ILE 217 HB 0.02 -0.07 -0.06 -0.04 1.89 1.73 1sjpA1 ILE 217 HG12 0.03 0.00 -0.44 -0.04 1.49 1.04 1sjpA1 ILE 217 HG13 0.00 0.13 -0.51 -0.04 1.21 0.79 1sjpA1 ILE 217 HG23 0.04 -0.03 -0.28 -0.04 0.93 0.62 1sjpA1 ILE 217 HD13 0.01 -0.02 -0.27 -0.04 0.88 0.56 1sjpA1 LEU 218 H 0.06 0.75 0.24 -0.55 8.37 8.88 1sjpA1 LEU 218 HA 0.06 0.14 0.81 -0.75 4.35 4.61 1sjpA1 LEU 218 HB2 0.08 0.06 -0.11 -0.04 1.64 1.63 1sjpA1 LEU 218 HB3 0.05 -0.02 0.12 -0.04 1.64 1.75 1sjpA1 LEU 218 HG 0.03 -0.09 -0.30 -0.04 1.64 1.24 1sjpA1 LEU 218 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 1sjpA1 LEU 218 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 1sjpA1 LEU 219 H 0.02 0.33 0.05 -0.55 8.37 8.23 1sjpA1 LEU 219 HA 0.01 0.28 0.95 -0.75 4.35 4.83 1sjpA1 LEU 219 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 1sjpA1 LEU 219 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1sjpA1 LEU 219 HG 0.02 -0.03 -0.36 -0.04 1.64 1.22 1sjpA1 LEU 219 HD13 0.00 0.09 -0.25 -0.04 0.93 0.72 1sjpA1 LEU 219 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 1sjpA1 VAL 220 H -0.00 0.81 0.33 -0.55 8.24 8.83 1sjpA1 VAL 220 HA -0.00 0.19 1.08 -0.75 4.13 4.64 1sjpA1 VAL 220 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 1sjpA1 VAL 220 HG13 -0.00 -0.05 -0.11 -0.04 0.97 0.76 1sjpA1 VAL 220 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 1sjpA1 SER 221 H -0.01 0.76 0.17 -0.55 8.46 8.84 1sjpA1 SER 221 HA -0.03 0.11 0.70 -0.75 4.49 4.52 1sjpA1 SER 221 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 1sjpA1 SER 221 HB3 -0.02 0.05 0.00 -0.04 3.93 3.91 1sjpA1 SER 222 H -0.02 0.36 -0.37 -0.55 8.46 7.89 1sjpA1 SER 222 HA -0.03 0.03 0.38 -0.75 4.49 4.12 1sjpA1 SER 222 HB2 -0.02 0.02 0.06 -0.04 3.95 3.98 1sjpA1 SER 222 HB3 -0.02 0.20 0.12 -0.04 3.93 4.18 1sjpA1 LYS 223 H -0.02 0.15 0.10 -0.55 8.42 8.09 1sjpA1 LYS 223 HA -0.01 0.02 0.49 -0.75 4.32 4.06 1sjpA1 LYS 223 HB2 -0.00 0.03 -0.08 -0.04 1.87 1.78 1sjpA1 LYS 223 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 1sjpA1 LYS 223 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.20 1sjpA1 LYS 223 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 1sjpA1 LYS 223 HD2 -0.02 0.06 0.04 -0.04 1.69 1.73 1sjpA1 LYS 223 HD3 -0.02 -0.17 0.17 -0.04 1.68 1.62 1sjpA1 LYS 223 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 1sjpA1 LYS 223 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.98 1sjpA1 VAL 224 H 0.01 0.57 0.26 -0.55 8.24 8.53 1sjpA1 VAL 224 HA 0.01 0.09 0.89 -0.75 4.13 4.37 1sjpA1 VAL 224 HB 0.02 0.06 0.19 -0.04 2.12 2.35 1sjpA1 VAL 224 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1sjpA1 VAL 224 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1sjpA1 SER 225 H 0.01 0.04 0.15 -0.55 8.46 8.12 1sjpA1 SER 225 HA 0.02 0.15 0.94 -0.75 4.49 4.84 1sjpA1 SER 225 HB2 0.01 0.00 0.06 -0.04 3.95 3.97 1sjpA1 SER 225 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.86 1sjpA1 THR 226 H 0.01 0.03 0.16 -0.55 8.28 7.93 1sjpA1 THR 226 HA 0.00 0.12 0.42 -0.75 4.39 4.17 1sjpA1 THR 226 HB 0.00 -0.14 0.14 -0.04 4.32 4.27 1sjpA1 THR 226 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1sjpA1 VAL 227 H 0.00 0.08 0.23 -0.55 8.24 8.00 1sjpA1 VAL 227 HA 0.01 0.23 0.91 -0.75 4.13 4.52 1sjpA1 VAL 227 HB 0.00 0.01 0.10 -0.04 2.12 2.19 1sjpA1 VAL 227 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 1sjpA1 VAL 227 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1sjpA1 LYS 228 H -0.00 -0.02 0.14 -0.55 8.42 7.98 1sjpA1 LYS 228 HA -0.01 0.16 0.29 -0.75 4.32 4.00 1sjpA1 LYS 228 HB2 -0.00 0.00 0.00 -0.04 1.87 1.83 1sjpA1 LYS 228 HB3 -0.01 0.11 0.13 -0.04 1.79 1.99 1sjpA1 LYS 228 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 1sjpA1 LYS 228 HG3 -0.00 -0.15 0.13 -0.04 1.46 1.40 1sjpA1 LYS 228 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1sjpA1 LYS 228 HD3 -0.00 0.07 0.03 -0.04 1.68 1.74 1sjpA1 LYS 228 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1sjpA1 LYS 228 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.92 1sjpA1 ASP 229 H -0.00 -0.09 -0.76 -0.55 8.40 6.99 1sjpA1 ASP 229 HA -0.01 0.27 0.77 -0.75 4.63 4.91 1sjpA1 ASP 229 HB2 0.00 -0.08 -0.13 -0.04 2.71 2.46 1sjpA1 ASP 229 HB3 -0.00 0.03 -0.24 -0.04 2.70 2.45 1sjpA1 LEU 230 H -0.00 0.03 -0.09 -0.55 8.37 7.77 1sjpA1 LEU 230 HA -0.00 0.16 0.44 -0.75 4.35 4.19 1sjpA1 LEU 230 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 1sjpA1 LEU 230 HB3 0.01 0.07 -0.07 -0.04 1.64 1.60 1sjpA1 LEU 230 HG 0.02 -0.12 -0.09 -0.04 1.64 1.41 1sjpA1 LEU 230 HD13 0.04 0.03 -0.06 -0.04 0.93 0.89 1sjpA1 LEU 230 HD23 0.03 0.03 -0.09 -0.04 0.89 0.81 1sjpA1 LEU 231 H -0.02 0.27 0.01 -0.55 8.37 8.08 1sjpA1 LEU 231 HA -0.07 0.02 0.32 -0.75 4.35 3.86 1sjpA1 LEU 231 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 1sjpA1 LEU 231 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.53 1sjpA1 LEU 231 HG -0.02 0.02 0.09 -0.04 1.64 1.70 1sjpA1 LEU 231 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 1sjpA1 LEU 231 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.81 1sjpA1 PRO 232 HA -0.04 0.01 0.39 -0.51 4.44 4.29 1sjpA1 PRO 232 HB2 -0.02 0.25 0.05 -0.04 2.28 2.52 1sjpA1 PRO 232 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 1sjpA1 PRO 232 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 1sjpA1 PRO 232 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.97 1sjpA1 PRO 232 HD2 -0.02 0.03 -0.85 -0.04 3.68 2.80 1sjpA1 PRO 232 HD3 -0.02 0.02 -0.13 -0.04 3.65 3.47 1sjpA1 LEU 233 H -0.04 0.39 -0.39 -0.55 8.37 7.78 1sjpA1 LEU 233 HA -0.04 0.18 0.82 -0.75 4.35 4.55 1sjpA1 LEU 233 HB2 -0.02 0.13 0.06 -0.04 1.64 1.78 1sjpA1 LEU 233 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 1sjpA1 LEU 233 HG -0.02 -0.03 -0.32 -0.04 1.64 1.23 1sjpA1 LEU 233 HD13 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1sjpA1 LEU 233 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1sjpA1 LEU 234 H -0.09 0.70 0.14 -0.55 8.37 8.57 1sjpA1 LEU 234 HA -0.25 0.06 0.31 -0.75 4.35 3.71 1sjpA1 LEU 234 HB2 -0.21 -0.02 -0.01 -0.04 1.64 1.36 1sjpA1 LEU 234 HB3 -0.58 0.05 -0.03 -0.04 1.64 1.04 1sjpA1 LEU 234 HG -0.04 0.07 -0.17 -0.04 1.64 1.46 1sjpA1 LEU 234 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1sjpA1 LEU 234 HD23 0.13 0.01 -0.09 -0.04 0.89 0.89 1sjpA1 GLU 235 H -0.15 0.63 -0.26 -0.55 8.60 8.28 1sjpA1 GLU 235 HA -0.19 0.04 0.46 -0.75 4.29 3.84 1sjpA1 GLU 235 HB2 -0.09 0.11 0.05 -0.04 2.09 2.13 1sjpA1 GLU 235 HB3 -0.08 -0.02 -0.04 -0.04 1.99 1.82 1sjpA1 GLU 235 HG2 -0.10 -0.01 0.00 -0.04 2.34 2.19 1sjpA1 GLU 235 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.19 1sjpA1 LYS 236 H -0.10 0.29 -0.17 -0.55 8.42 7.88 1sjpA1 LYS 236 HA -0.07 -0.00 0.44 -0.75 4.32 3.93 1sjpA1 LYS 236 HB2 -0.05 0.07 0.23 -0.04 1.87 2.07 1sjpA1 LYS 236 HB3 -0.07 0.17 0.17 -0.04 1.79 2.02 1sjpA1 LYS 236 HG2 -0.03 -0.12 0.15 -0.04 1.46 1.42 1sjpA1 LYS 236 HG3 -0.05 -0.01 0.08 -0.04 1.46 1.44 1sjpA1 LYS 236 HD2 -0.03 0.02 0.11 -0.04 1.69 1.74 1sjpA1 LYS 236 HD3 -0.03 0.03 0.10 -0.04 1.68 1.74 1sjpA1 LYS 236 HE2 -0.01 -0.09 0.08 -0.04 2.99 2.94 1sjpA1 LYS 236 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 1sjpA1 VAL 237 H -0.17 0.28 -0.56 -0.55 8.24 7.24 1sjpA1 VAL 237 HA -0.26 0.04 0.58 -0.75 4.13 3.75 1sjpA1 VAL 237 HB -0.22 0.13 0.12 -0.04 2.12 2.11 1sjpA1 VAL 237 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1sjpA1 VAL 237 HG23 -0.09 0.05 -0.14 -0.04 0.95 0.73 1sjpA1 ILE 238 H -0.27 0.56 0.11 -0.55 8.25 8.10 1sjpA1 ILE 238 HA 0.07 0.05 0.47 -0.75 4.18 4.01 1sjpA1 ILE 238 HB -0.14 0.06 0.22 -0.04 1.89 1.98 1sjpA1 ILE 238 HG12 -0.39 0.00 0.05 -0.04 1.49 1.11 1sjpA1 ILE 238 HG13 -0.74 0.38 0.16 -0.04 1.21 0.97 1sjpA1 ILE 238 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 1sjpA1 ILE 238 HD13 -0.27 -0.06 -0.09 -0.04 0.88 0.42 1sjpA1 GLY 239 H -0.08 0.48 -0.15 -0.55 8.43 8.13 1sjpA1 GLY 239 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.89 1sjpA1 GLY 239 HA3 -0.04 -0.00 0.25 -0.51 4.01 3.71 1sjpA1 ALA 240 H -0.07 0.33 -0.45 -0.55 8.40 7.65 1sjpA1 ALA 240 HA 0.00 -0.01 0.53 -0.75 4.34 4.11 1sjpA1 ALA 240 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 1sjpA1 GLY 241 H 0.02 0.37 -0.24 -0.55 8.43 8.03 1sjpA1 GLY 241 HA2 0.05 0.03 0.36 -0.51 4.01 3.95 1sjpA1 GLY 241 HA3 0.04 -0.01 0.54 -0.51 4.01 4.06 1sjpA1 LYS 242 H 0.07 0.27 0.10 -0.55 8.42 8.30 1sjpA1 LYS 242 HA 0.08 0.16 0.82 -0.75 4.32 4.62 1sjpA1 LYS 242 HB2 0.05 -0.09 -0.01 -0.04 1.87 1.78 1sjpA1 LYS 242 HB3 0.29 0.13 0.08 -0.04 1.79 2.25 1sjpA1 LYS 242 HG2 0.12 0.10 -0.09 -0.04 1.46 1.55 1sjpA1 LYS 242 HG3 0.13 0.06 -0.44 -0.04 1.46 1.17 1sjpA1 LYS 242 HD2 0.74 -0.08 -0.02 -0.04 1.69 2.29 1sjpA1 LYS 242 HD3 0.19 0.14 0.07 -0.04 1.68 2.04 1sjpA1 LYS 242 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 1sjpA1 LYS 242 HE3 0.17 0.02 -0.02 -0.04 2.99 3.13 1sjpA1 PRO 243 HA -0.20 0.25 0.35 -0.51 4.44 4.33 1sjpA1 PRO 243 HB2 -0.00 -0.11 -0.12 -0.04 2.28 2.01 1sjpA1 PRO 243 HB3 -0.08 -0.06 -0.04 -0.04 2.02 1.79 1sjpA1 PRO 243 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1sjpA1 PRO 243 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 1sjpA1 PRO 243 HD2 0.07 0.33 0.03 -0.04 3.68 4.07 1sjpA1 PRO 243 HD3 0.04 0.15 0.22 -0.04 3.65 4.02 1sjpA1 LEU 244 H -0.17 0.09 0.03 -0.55 8.37 7.78 1sjpA1 LEU 244 HA 0.10 0.23 0.62 -0.75 4.35 4.55 1sjpA1 LEU 244 HB2 0.24 0.17 -0.19 -0.04 1.64 1.82 1sjpA1 LEU 244 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 1sjpA1 LEU 244 HG 0.10 -0.05 -0.47 -0.04 1.64 1.17 1sjpA1 LEU 244 HD13 0.15 0.06 -0.29 -0.04 0.93 0.81 1sjpA1 LEU 244 HD23 0.23 -0.03 -0.14 -0.04 0.89 0.91 1sjpA1 LEU 245 H 0.03 0.48 0.06 -0.55 8.37 8.39 1sjpA1 LEU 245 HA -0.06 -0.02 0.59 -0.75 4.35 4.10 1sjpA1 LEU 245 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1sjpA1 LEU 245 HB3 0.02 0.13 -0.02 -0.04 1.64 1.73 1sjpA1 LEU 245 HG 0.03 -0.05 -0.49 -0.04 1.64 1.08 1sjpA1 LEU 245 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1sjpA1 LEU 245 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.66 1sjpA1 ILE 246 H -0.05 0.34 0.20 -0.55 8.25 8.19 1sjpA1 ILE 246 HA 0.03 0.21 1.00 -0.75 4.18 4.66 1sjpA1 ILE 246 HB 0.03 0.07 -0.09 -0.04 1.89 1.86 1sjpA1 ILE 246 HG12 0.02 -0.10 -0.26 -0.04 1.49 1.10 1sjpA1 ILE 246 HG13 0.03 0.14 -0.02 -0.04 1.21 1.32 1sjpA1 ILE 246 HG23 -0.03 0.09 0.19 -0.04 0.93 1.14 1sjpA1 ILE 246 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1sjpA1 ILE 247 H 0.02 0.59 0.17 -0.55 8.25 8.48 1sjpA1 ILE 247 HA 0.02 0.35 0.95 -0.75 4.18 4.75 1sjpA1 ILE 247 HB -0.00 -0.06 0.09 -0.04 1.89 1.88 1sjpA1 ILE 247 HG12 0.11 0.04 -0.29 -0.04 1.49 1.31 1sjpA1 ILE 247 HG13 0.05 -0.04 -0.32 -0.04 1.21 0.86 1sjpA1 ILE 247 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.64 1sjpA1 ILE 247 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 1sjpA1 ALA 248 H 0.01 0.44 0.17 -0.55 8.40 8.47 1sjpA1 ALA 248 HA -0.01 0.50 1.00 -0.75 4.34 5.07 1sjpA1 ALA 248 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1sjpA1 GLU 249 H -0.02 0.17 0.03 -0.55 8.60 8.24 1sjpA1 GLU 249 HA -0.04 0.09 0.31 -0.75 4.29 3.89 1sjpA1 GLU 249 HB2 -0.04 -0.03 -0.08 -0.04 2.09 1.90 1sjpA1 GLU 249 HB3 -0.03 -0.09 -0.28 -0.04 1.99 1.56 1sjpA1 GLU 249 HG2 -0.05 0.04 -0.10 -0.04 2.34 2.19 1sjpA1 GLU 249 HG3 -0.08 0.06 0.01 -0.04 2.34 2.29 1sjpA1 ASP 250 H 0.00 0.19 -0.35 -0.55 8.40 7.69 1sjpA1 ASP 250 HA 0.02 0.15 0.25 -0.75 4.63 4.29 1sjpA1 ASP 250 HB2 0.00 0.21 -0.20 -0.04 2.71 2.68 1sjpA1 ASP 250 HB3 0.01 -0.15 -0.18 -0.04 2.70 2.34 1sjpA1 VAL 251 H 0.05 0.26 -0.01 -0.55 8.24 7.99 1sjpA1 VAL 251 HA 0.04 0.21 0.99 -0.75 4.13 4.62 1sjpA1 VAL 251 HB 0.09 -0.02 0.09 -0.04 2.12 2.24 1sjpA1 VAL 251 HG13 0.10 0.01 -0.19 -0.04 0.97 0.84 1sjpA1 VAL 251 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1sjpA1 GLU 252 H 0.03 0.67 0.17 -0.55 8.60 8.93 1sjpA1 GLU 252 HA 0.03 0.10 0.46 -0.75 4.29 4.12 1sjpA1 GLU 252 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 1sjpA1 GLU 252 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1sjpA1 GLU 252 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.08 1sjpA1 GLU 252 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.13 1sjpA1 GLY 253 H 0.01 0.17 0.15 -0.55 8.43 8.21 1sjpA1 GLY 253 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 1sjpA1 GLY 253 HA3 -0.00 0.06 0.34 -0.51 4.01 3.89 1sjpA1 GLU 254 H 0.01 0.03 -0.19 -0.55 8.60 7.90 1sjpA1 GLU 254 HA -0.00 0.08 0.38 -0.75 4.29 3.99 1sjpA1 GLU 254 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 1sjpA1 GLU 254 HB3 0.01 0.23 0.21 -0.04 1.99 2.40 1sjpA1 GLU 254 HG2 0.01 0.02 -0.24 -0.04 2.34 2.08 1sjpA1 GLU 254 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1sjpA1 ALA 255 H 0.02 0.56 0.17 -0.55 8.40 8.60 1sjpA1 ALA 255 HA 0.03 -0.04 0.32 -0.75 4.34 3.90 1sjpA1 ALA 255 HB3 0.04 0.08 -0.09 -0.04 1.41 1.40 1sjpA1 LEU 256 H 0.04 0.41 -0.72 -0.55 8.37 7.56 1sjpA1 LEU 256 HA 0.12 0.01 0.25 -0.75 4.35 3.97 1sjpA1 LEU 256 HB2 0.06 0.08 -0.49 -0.04 1.64 1.25 1sjpA1 LEU 256 HB3 0.01 0.21 -0.12 -0.04 1.64 1.71 1sjpA1 LEU 256 HG -0.02 -0.04 -0.33 -0.04 1.64 1.21 1sjpA1 LEU 256 HD13 0.20 0.00 -0.07 -0.04 0.93 1.03 1sjpA1 LEU 256 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1sjpA1 SER 257 H -0.00 0.62 0.05 -0.55 8.46 8.58 1sjpA1 SER 257 HA -0.07 -0.03 0.44 -0.75 4.49 4.08 1sjpA1 SER 257 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.90 1sjpA1 SER 257 HB3 -0.04 0.09 0.20 -0.04 3.93 4.14 1sjpA1 THR 258 H 0.02 0.38 -0.16 -0.55 8.28 7.97 1sjpA1 THR 258 HA 0.03 -0.04 0.36 -0.75 4.39 3.98 1sjpA1 THR 258 HB 0.06 0.26 0.08 -0.04 4.32 4.67 1sjpA1 THR 258 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1sjpA1 LEU 259 H 0.09 0.38 -0.54 -0.55 8.37 7.75 1sjpA1 LEU 259 HA 0.20 0.08 0.45 -0.75 4.35 4.33 1sjpA1 LEU 259 HB2 0.34 0.09 0.13 -0.04 1.64 2.15 1sjpA1 LEU 259 HB3 0.42 -0.02 -0.14 -0.04 1.64 1.86 1sjpA1 LEU 259 HG 0.14 0.18 -0.06 -0.04 1.64 1.85 1sjpA1 LEU 259 HD13 0.14 -0.04 -0.15 -0.04 0.93 0.85 1sjpA1 LEU 259 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.90 1sjpA1 VAL 260 H -0.03 0.60 0.15 -0.55 8.24 8.41 1sjpA1 VAL 260 HA -0.38 0.08 0.30 -0.75 4.13 3.38 1sjpA1 VAL 260 HB -0.20 -0.03 0.11 -0.04 2.12 1.96 1sjpA1 VAL 260 HG13 -0.27 -0.00 -0.12 -0.04 0.97 0.53 1sjpA1 VAL 260 HG23 -0.60 0.04 -0.05 -0.04 0.95 0.30 1sjpA1 VAL 261 H -0.04 0.89 -0.05 -0.55 8.24 8.49 1sjpA1 VAL 261 HA -0.02 0.01 0.43 -0.75 4.13 3.80 1sjpA1 VAL 261 HB 0.00 0.16 0.08 -0.04 2.12 2.32 1sjpA1 VAL 261 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1sjpA1 VAL 261 HG23 -0.03 -0.03 0.00 -0.04 0.95 0.85 1sjpA1 ASN 262 H 0.05 0.39 -0.03 -0.55 8.53 8.39 1sjpA1 ASN 262 HA 0.06 -0.08 0.30 -0.75 4.76 4.29 1sjpA1 ASN 262 HB2 0.16 0.31 0.15 -0.04 2.88 3.45 1sjpA1 ASN 262 HB3 0.20 -0.07 0.02 -0.04 2.79 2.90 1sjpA1 ASN 262 HD21 0.04 -0.14 0.04 -0.04 7.03 6.93 1sjpA1 ASN 262 HD22 0.09 0.64 0.20 -0.04 7.74 8.62 1sjpA1 LYS 263 H 0.05 0.21 -1.06 -0.55 8.42 7.07 1sjpA1 LYS 263 HA 0.03 0.03 0.37 -0.75 4.32 4.00 1sjpA1 LYS 263 HB2 0.12 0.23 0.11 -0.04 1.87 2.29 1sjpA1 LYS 263 HB3 0.00 0.15 0.16 -0.04 1.79 2.06 1sjpA1 LYS 263 HG2 0.05 -0.21 0.19 -0.04 1.46 1.45 1sjpA1 LYS 263 HG3 0.25 0.07 0.11 -0.04 1.46 1.85 1sjpA1 LYS 263 HD2 0.02 -0.01 -0.41 -0.04 1.69 1.25 1sjpA1 LYS 263 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 1sjpA1 LYS 263 HE2 0.05 -0.15 0.06 -0.04 2.99 2.92 1sjpA1 LYS 263 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1sjpA1 ILE 264 H 0.00 0.58 0.22 -0.55 8.25 8.51 1sjpA1 ILE 264 HA 0.00 0.10 0.61 -0.75 4.18 4.14 1sjpA1 ILE 264 HB 0.00 0.02 0.24 -0.04 1.89 2.11 1sjpA1 ILE 264 HG12 -0.01 0.22 0.12 -0.04 1.49 1.78 1sjpA1 ILE 264 HG13 0.03 -0.13 0.04 -0.04 1.21 1.12 1sjpA1 ILE 264 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1sjpA1 ILE 264 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1sjpA1 ARG 265 H 0.02 0.61 0.02 -0.55 8.46 8.57 1sjpA1 ARG 265 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1sjpA1 ARG 265 HB2 0.03 -0.07 -0.03 -0.04 1.90 1.79 1sjpA1 ARG 265 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 1sjpA1 ARG 265 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1sjpA1 ARG 265 HG3 0.01 0.13 -0.11 -0.04 1.67 1.67 1sjpA1 ARG 265 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.00 1sjpA1 ARG 265 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1sjpA1 GLY 266 H 0.03 0.16 -1.17 -0.55 8.43 6.90 1sjpA1 GLY 266 HA2 0.02 0.08 0.18 -0.51 4.01 3.78 1sjpA1 GLY 266 HA3 0.02 0.01 0.23 -0.51 4.01 3.77 1sjpA1 THR 267 H 0.06 0.06 -0.61 -0.55 8.28 7.24 1sjpA1 THR 267 HA 0.06 0.05 0.41 -0.75 4.39 4.16 1sjpA1 THR 267 HB 0.11 -0.04 0.08 -0.04 4.32 4.43 1sjpA1 THR 267 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.17 1sjpA1 PHE 268 H 0.15 0.59 -0.22 -0.55 8.34 8.30 1sjpA1 PHE 268 HA 0.01 0.14 0.59 -0.75 4.62 4.60 1sjpA1 PHE 268 HB2 0.01 0.03 -0.29 -0.04 3.15 2.86 1sjpA1 PHE 268 HB3 0.02 -0.10 -0.06 -0.04 3.06 2.88 1sjpA1 PHE 268 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.17 1sjpA1 PHE 268 HE2 -0.02 0.04 -0.13 -0.04 7.38 7.23 1sjpA1 PHE 268 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 1sjpA1 LYS 269 H -0.12 0.17 -0.03 -0.55 8.42 7.88 1sjpA1 LYS 269 HA -0.10 0.09 0.53 -0.75 4.32 4.08 1sjpA1 LYS 269 HB2 -0.14 -0.06 -0.01 -0.04 1.87 1.62 1sjpA1 LYS 269 HB3 -0.06 0.04 0.09 -0.04 1.79 1.81 1sjpA1 LYS 269 HG2 -0.02 0.05 0.00 -0.04 1.46 1.44 1sjpA1 LYS 269 HG3 -0.04 0.01 0.02 -0.04 1.46 1.40 1sjpA1 LYS 269 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1sjpA1 LYS 269 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1sjpA1 LYS 269 HE2 -0.01 0.00 0.05 -0.04 2.99 2.99 1sjpA1 LYS 269 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 1sjpA1 SER 270 H -0.06 0.34 0.23 -0.55 8.46 8.43 1sjpA1 SER 270 HA -0.22 -0.16 0.39 -0.75 4.49 3.75 1sjpA1 SER 270 HB2 -0.14 0.17 0.16 -0.04 3.95 4.09 1sjpA1 SER 270 HB3 -0.64 0.17 -0.19 -0.04 3.93 3.23 1sjpA1 VAL 271 H -0.22 0.41 0.17 -0.55 8.24 8.05 1sjpA1 VAL 271 HA -1.33 0.17 0.69 -0.75 4.13 2.90 1sjpA1 VAL 271 HB -0.19 -0.06 -0.09 -0.04 2.12 1.74 1sjpA1 VAL 271 HG13 -0.21 -0.02 0.02 -0.04 0.97 0.71 1sjpA1 VAL 271 HG23 -0.08 0.05 -0.32 -0.04 0.95 0.56 1sjpA1 ALA 272 H -0.88 0.20 0.13 -0.55 8.40 7.30 1sjpA1 ALA 272 HA -0.15 0.30 0.96 -0.75 4.34 4.69 1sjpA1 ALA 272 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1sjpA1 VAL 273 H -0.01 0.62 0.27 -0.55 8.24 8.57 1sjpA1 VAL 273 HA 0.07 0.16 0.97 -0.75 4.13 4.57 1sjpA1 VAL 273 HB 0.13 -0.05 -0.07 -0.04 2.12 2.08 1sjpA1 VAL 273 HG13 0.19 0.18 -0.24 -0.04 0.97 1.06 1sjpA1 VAL 273 HG23 0.01 -0.03 -0.28 -0.04 0.95 0.61 1sjpA1 LYS 274 H 0.08 0.26 0.06 -0.55 8.42 8.27 1sjpA1 LYS 274 HA 0.03 0.14 0.62 -0.75 4.32 4.36 1sjpA1 LYS 274 HB2 0.06 -0.05 0.09 -0.04 1.87 1.92 1sjpA1 LYS 274 HB3 0.05 0.07 -0.04 -0.04 1.79 1.83 1sjpA1 LYS 274 HG2 0.02 0.26 0.01 -0.04 1.46 1.71 1sjpA1 LYS 274 HG3 0.04 -0.24 0.03 -0.04 1.46 1.24 1sjpA1 LYS 274 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 1sjpA1 LYS 274 HD3 0.03 -0.03 0.08 -0.04 1.68 1.72 1sjpA1 LYS 274 HE2 0.06 0.04 0.01 -0.04 2.99 3.06 1sjpA1 LYS 274 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 1sjpA1 ALA 275 H -0.02 0.29 -0.01 -0.55 8.40 8.12 1sjpA1 ALA 275 HA -0.17 0.08 0.19 -0.75 4.34 3.68 1sjpA1 ALA 275 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.05 1sjpA1 PRO 276 HA -0.02 0.14 0.64 -0.51 4.44 4.70 1sjpA1 PRO 276 HB2 -0.05 0.00 -0.06 -0.04 2.28 2.13 1sjpA1 PRO 276 HB3 0.00 0.07 -0.06 -0.04 2.02 1.99 1sjpA1 PRO 276 HG2 -0.33 0.00 0.04 -0.04 2.03 1.70 1sjpA1 PRO 276 HG3 -0.86 0.02 -0.03 -0.04 2.03 1.12 1sjpA1 PRO 276 HD2 -0.43 0.03 0.06 -0.04 3.68 3.31 1sjpA1 PRO 276 HD3 -0.70 0.18 0.04 -0.04 3.65 3.13 1sjpA1 GLY 277 H 0.04 0.22 0.16 -0.55 8.43 8.29 1sjpA1 GLY 277 HA2 0.06 0.03 0.23 -0.51 4.01 3.82 1sjpA1 GLY 277 HA3 0.02 0.15 0.77 -0.51 4.01 4.43 1sjpA1 PHE 278 H 0.12 0.18 0.02 -0.55 8.34 8.11 1sjpA1 PHE 278 HA -0.00 0.14 0.58 -0.75 4.62 4.59 1sjpA1 PHE 278 HB2 0.02 0.10 -0.30 -0.04 3.15 2.92 1sjpA1 PHE 278 HB3 0.02 -0.05 -0.03 -0.04 3.06 2.96 1sjpA1 PHE 278 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1sjpA1 PHE 278 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1sjpA1 PHE 278 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1sjpA1 GLY 279 H -0.52 0.20 0.09 -0.55 8.43 7.66 1sjpA1 GLY 279 HA2 -0.13 0.10 0.33 -0.51 4.01 3.80 1sjpA1 GLY 279 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 1sjpA1 ASP 280 H 0.04 0.18 0.21 -0.55 8.40 8.28 1sjpA1 ASP 280 HA 0.00 0.05 0.42 -0.75 4.63 4.34 1sjpA1 ASP 280 HB2 0.04 0.00 0.17 -0.04 2.71 2.88 1sjpA1 ASP 280 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1sjpA1 ARG 281 H 0.07 0.21 -0.06 -0.55 8.46 8.13 1sjpA1 ARG 281 HA 0.02 0.06 0.31 -0.75 4.34 3.98 1sjpA1 ARG 281 HB2 0.10 0.07 0.15 -0.04 1.90 2.18 1sjpA1 ARG 281 HB3 0.04 0.03 0.07 -0.04 1.80 1.89 1sjpA1 ARG 281 HG2 0.09 0.03 0.03 -0.04 1.67 1.77 1sjpA1 ARG 281 HG3 0.07 -0.05 0.05 -0.04 1.67 1.70 1sjpA1 ARG 281 HD2 0.18 0.13 0.03 -0.04 3.22 3.53 1sjpA1 ARG 281 HD3 0.16 0.02 0.00 -0.04 3.22 3.35 1sjpA1 ARG 282 H 0.01 0.43 -0.62 -0.55 8.46 7.73 1sjpA1 ARG 282 HA -0.03 0.23 0.59 -0.75 4.34 4.38 1sjpA1 ARG 282 HB2 -0.01 -0.17 -0.31 -0.04 1.90 1.36 1sjpA1 ARG 282 HB3 -0.04 0.14 -0.23 -0.04 1.80 1.62 1sjpA1 ARG 282 HG2 -0.07 -0.06 -0.50 -0.04 1.67 1.00 1sjpA1 ARG 282 HG3 -0.07 0.14 -0.52 -0.04 1.67 1.19 1sjpA1 ARG 282 HD2 -0.08 -0.02 -0.20 -0.04 3.22 2.88 1sjpA1 ARG 282 HD3 -0.07 -0.03 -0.24 -0.04 3.22 2.83 1sjpA1 LYS 283 H -0.03 0.42 -0.02 -0.55 8.42 8.24 1sjpA1 LYS 283 HA -0.04 0.00 0.31 -0.75 4.32 3.84 1sjpA1 LYS 283 HB2 -0.02 0.11 0.03 -0.04 1.87 1.95 1sjpA1 LYS 283 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 1sjpA1 LYS 283 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1sjpA1 LYS 283 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.34 1sjpA1 LYS 283 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1sjpA1 LYS 283 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1sjpA1 LYS 283 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.97 1sjpA1 LYS 283 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1sjpA1 ALA 284 H -0.02 0.36 -0.61 -0.55 8.40 7.58 1sjpA1 ALA 284 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1sjpA1 ALA 284 HB3 -0.02 0.07 0.03 -0.04 1.41 1.46 1sjpA1 MET 285 H -0.04 0.36 -0.08 -0.55 8.47 8.15 1sjpA1 MET 285 HA -0.05 0.05 0.48 -0.75 4.52 4.24 1sjpA1 MET 285 HB2 -0.11 0.13 0.14 -0.04 2.15 2.27 1sjpA1 MET 285 HB3 -0.12 -0.04 0.06 -0.04 2.03 1.89 1sjpA1 MET 285 HG2 -0.05 -0.06 0.07 -0.04 2.63 2.55 1sjpA1 MET 285 HG3 -0.05 0.26 0.28 -0.04 2.56 3.02 1sjpA1 MET 285 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.98 1sjpA1 LEU 286 H -0.06 0.49 -0.21 -0.55 8.37 8.04 1sjpA1 LEU 286 HA -0.08 0.06 0.41 -0.75 4.35 3.99 1sjpA1 LEU 286 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 1sjpA1 LEU 286 HB3 -0.04 -0.02 -0.17 -0.04 1.64 1.37 1sjpA1 LEU 286 HG -0.10 0.02 -0.15 -0.04 1.64 1.37 1sjpA1 LEU 286 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.56 1sjpA1 LEU 286 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.65 1sjpA1 GLN 287 H -0.03 0.47 -0.28 -0.55 8.47 8.08 1sjpA1 GLN 287 HA -0.02 0.01 0.48 -0.75 4.36 4.08 1sjpA1 GLN 287 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1sjpA1 GLN 287 HB3 -0.02 0.19 0.15 -0.04 2.02 2.30 1sjpA1 GLN 287 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.33 1sjpA1 GLN 287 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 1sjpA1 GLN 287 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1sjpA1 GLN 287 HE22 -0.01 -0.05 0.04 -0.04 7.69 7.64 1sjpA1 ASP 288 H -0.03 0.46 -0.21 -0.55 8.40 8.07 1sjpA1 ASP 288 HA -0.01 0.00 0.37 -0.75 4.63 4.24 1sjpA1 ASP 288 HB2 -0.03 0.14 0.23 -0.04 2.71 3.01 1sjpA1 ASP 288 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 1sjpA1 MET 289 H -0.03 0.49 -0.27 -0.55 8.47 8.10 1sjpA1 MET 289 HA 0.01 0.02 0.42 -0.75 4.52 4.22 1sjpA1 MET 289 HB2 -0.03 0.07 0.05 -0.04 2.15 2.20 1sjpA1 MET 289 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.92 1sjpA1 MET 289 HG2 0.05 -0.03 -0.08 -0.04 2.63 2.53 1sjpA1 MET 289 HG3 -0.05 0.21 0.02 -0.04 2.56 2.70 1sjpA1 MET 289 HE3 -0.24 -0.02 -0.26 -0.04 2.10 1.54 1sjpA1 ALA 290 H -0.01 0.45 -0.30 -0.55 8.40 7.99 1sjpA1 ALA 290 HA -0.00 0.04 0.54 -0.75 4.34 4.17 1sjpA1 ALA 290 HB3 -0.01 0.07 0.16 -0.04 1.41 1.59 1sjpA1 ILE 291 H -0.01 0.76 -0.04 -0.55 8.25 8.41 1sjpA1 ILE 291 HA -0.01 -0.04 0.27 -0.75 4.18 3.66 1sjpA1 ILE 291 HB -0.01 0.16 0.08 -0.04 1.89 2.08 1sjpA1 ILE 291 HG12 -0.01 0.41 0.08 -0.04 1.49 1.93 1sjpA1 ILE 291 HG13 -0.01 -0.08 -0.03 -0.04 1.21 1.05 1sjpA1 ILE 291 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.63 1sjpA1 ILE 291 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 1sjpA1 LEU 292 H -0.00 0.31 -0.44 -0.55 8.37 7.69 1sjpA1 LEU 292 HA -0.00 0.07 0.42 -0.75 4.35 4.08 1sjpA1 LEU 292 HB2 0.01 0.18 0.10 -0.04 1.64 1.89 1sjpA1 LEU 292 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 1sjpA1 LEU 292 HG 0.00 0.06 0.03 -0.04 1.64 1.70 1sjpA1 LEU 292 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1sjpA1 LEU 292 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 1sjpA1 THR 293 H -0.00 0.57 -0.03 -0.55 8.28 8.27 1sjpA1 THR 293 HA -0.02 -0.03 0.66 -0.75 4.39 4.24 1sjpA1 THR 293 HB -0.00 0.15 0.13 -0.04 4.32 4.56 1sjpA1 THR 293 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1sjpA1 GLY 294 H -0.01 0.55 -0.17 -0.55 8.43 8.26 1sjpA1 GLY 294 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.66 1sjpA1 GLY 294 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 1sjpA1 GLY 295 H -0.00 0.35 0.15 -0.55 8.43 8.38 1sjpA1 GLY 295 HA2 0.01 0.26 0.75 -0.51 4.01 4.51 1sjpA1 GLY 295 HA3 0.01 0.02 0.05 -0.51 4.01 3.58 1sjpA1 GLN 296 H 0.01 0.29 0.25 -0.55 8.47 8.48 1sjpA1 GLN 296 HA 0.00 -0.01 0.47 -0.75 4.36 4.07 1sjpA1 GLN 296 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.07 1sjpA1 GLN 296 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 1sjpA1 GLN 296 HG2 0.01 0.15 0.12 -0.04 2.40 2.64 1sjpA1 GLN 296 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1sjpA1 GLN 296 HE21 0.00 -0.04 -0.11 -0.04 6.97 6.78 1sjpA1 GLN 296 HE22 0.00 0.16 -0.06 -0.04 7.69 7.75 1sjpA1 VAL 297 H -0.00 0.08 0.15 -0.55 8.24 7.92 1sjpA1 VAL 297 HA 0.00 0.25 0.81 -0.75 4.13 4.44 1sjpA1 VAL 297 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 1sjpA1 VAL 297 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 1sjpA1 VAL 297 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 1sjpA1 ILE 298 H 0.00 0.92 0.34 -0.55 8.25 8.97 1sjpA1 ILE 298 HA 0.00 0.05 0.42 -0.75 4.18 3.90 1sjpA1 ILE 298 HB 0.01 0.13 0.09 -0.04 1.89 2.08 1sjpA1 ILE 298 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 1sjpA1 ILE 298 HG13 0.01 0.00 -0.32 -0.04 1.21 0.86 1sjpA1 ILE 298 HG23 0.00 -0.05 -0.16 -0.04 0.93 0.68 1sjpA1 ILE 298 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1sjpA1 SER 299 H -0.00 0.35 0.15 -0.55 8.46 8.41 1sjpA1 SER 299 HA -0.01 0.07 0.76 -0.75 4.49 4.56 1sjpA1 SER 299 HB2 -0.01 0.13 -0.30 -0.04 3.95 3.73 1sjpA1 SER 299 HB3 -0.01 -0.04 0.20 -0.04 3.93 4.05 1sjpA1 GLU 300 H -0.01 0.16 0.06 -0.55 8.60 8.27 1sjpA1 GLU 300 HA -0.00 0.10 0.16 -0.75 4.29 3.79 1sjpA1 GLU 300 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1sjpA1 GLU 300 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.97 1sjpA1 GLU 300 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.28 1sjpA1 GLU 300 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1sjpA1 GLU 301 H -0.01 -0.02 -0.36 -0.55 8.60 7.67 1sjpA1 GLU 301 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1sjpA1 GLU 301 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 1sjpA1 GLU 301 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 1sjpA1 GLU 301 HG2 -0.01 -0.12 0.01 -0.04 2.34 2.18 1sjpA1 GLU 301 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.31 1sjpA1 VAL 302 H -0.01 0.02 -0.15 -0.55 8.24 7.56 1sjpA1 VAL 302 HA -0.00 0.07 0.44 -0.75 4.13 3.88 1sjpA1 VAL 302 HB -0.00 -0.08 0.26 -0.04 2.12 2.25 1sjpA1 VAL 302 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 1sjpA1 VAL 302 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1sjpA1 GLY 303 H -0.00 -0.09 0.16 -0.55 8.43 7.95 1sjpA1 GLY 303 HA2 -0.00 0.14 0.33 -0.51 4.01 3.97 1sjpA1 GLY 303 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1sjpA1 LEU 304 H -0.00 0.16 0.12 -0.55 8.37 8.09 1sjpA1 LEU 304 HA 0.00 0.24 0.86 -0.75 4.35 4.69 1sjpA1 LEU 304 HB2 -0.00 -0.10 0.21 -0.04 1.64 1.71 1sjpA1 LEU 304 HB3 0.00 0.05 -0.07 -0.04 1.64 1.58 1sjpA1 LEU 304 HG 0.00 -0.07 -0.12 -0.04 1.64 1.41 1sjpA1 LEU 304 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 1sjpA1 LEU 304 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1sjpA1 THR 305 H 0.00 0.32 0.08 -0.55 8.28 8.13 1sjpA1 THR 305 HA -0.00 0.02 0.60 -0.75 4.39 4.25 1sjpA1 THR 305 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1sjpA1 THR 305 HG23 -0.00 -0.05 -0.02 -0.04 1.22 1.11 1sjpA1 LEU 306 H 0.00 0.11 0.06 -0.55 8.37 7.99 1sjpA1 LEU 306 HA 0.00 0.13 0.22 -0.75 4.35 3.96 1sjpA1 LEU 306 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 1sjpA1 LEU 306 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.47 1sjpA1 LEU 306 HG 0.00 0.13 -0.41 -0.04 1.64 1.33 1sjpA1 LEU 306 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 1sjpA1 LEU 306 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1sjpA1 GLU 307 H -0.00 -0.07 -0.29 -0.55 8.60 7.68 1sjpA1 GLU 307 HA -0.01 0.21 0.46 -0.75 4.29 4.20 1sjpA1 GLU 307 HB2 -0.00 -0.10 0.05 -0.04 2.09 1.99 1sjpA1 GLU 307 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.89 1sjpA1 GLU 307 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.16 1sjpA1 GLU 307 HG3 -0.01 0.08 0.07 -0.04 2.34 2.44 1sjpA1 ASN 308 H -0.00 0.04 -0.35 -0.55 8.53 7.67 1sjpA1 ASN 308 HA -0.01 0.18 0.80 -0.75 4.76 4.98 1sjpA1 ASN 308 HB2 -0.00 -0.04 0.19 -0.04 2.88 2.98 1sjpA1 ASN 308 HB3 -0.00 0.02 0.06 -0.04 2.79 2.82 1sjpA1 ASN 308 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1sjpA1 ASN 308 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1sjpA1 ALA 309 H -0.01 0.37 -0.03 -0.55 8.40 8.19 1sjpA1 ALA 309 HA 0.01 0.08 0.84 -0.75 4.34 4.51 1sjpA1 ALA 309 HB3 0.01 0.04 -0.16 -0.04 1.41 1.26 1sjpA1 ASP 310 H 0.02 0.16 0.18 -0.55 8.40 8.20 1sjpA1 ASP 310 HA 0.00 0.28 0.85 -0.75 4.63 5.01 1sjpA1 ASP 310 HB2 0.01 0.06 -0.11 -0.04 2.71 2.62 1sjpA1 ASP 310 HB3 0.02 -0.08 0.03 -0.04 2.70 2.63 1sjpA1 LEU 311 H 0.03 0.24 0.14 -0.55 8.37 8.23 1sjpA1 LEU 311 HA 0.16 0.07 0.36 -0.75 4.35 4.18 1sjpA1 LEU 311 HB2 0.11 -0.06 0.07 -0.04 1.64 1.71 1sjpA1 LEU 311 HB3 0.30 0.12 -0.00 -0.04 1.64 2.01 1sjpA1 LEU 311 HG -0.02 0.06 0.03 -0.04 1.64 1.67 1sjpA1 LEU 311 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 1sjpA1 LEU 311 HD23 0.13 0.02 0.02 -0.04 0.89 1.02 1sjpA1 SER 312 H 0.05 -0.03 -0.35 -0.55 8.46 7.59 1sjpA1 SER 312 HA 0.04 0.10 0.33 -0.75 4.49 4.20 1sjpA1 SER 312 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1sjpA1 SER 312 HB3 0.02 -0.02 0.06 -0.04 3.93 3.96 1sjpA1 LEU 313 H 0.04 0.47 -0.35 -0.55 8.37 7.99 1sjpA1 LEU 313 HA 0.02 -0.02 0.72 -0.75 4.35 4.33 1sjpA1 LEU 313 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 1sjpA1 LEU 313 HB3 0.02 -0.03 -0.05 -0.04 1.64 1.54 1sjpA1 LEU 313 HG 0.02 -0.14 0.07 -0.04 1.64 1.54 1sjpA1 LEU 313 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1sjpA1 LEU 313 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1sjpA1 LEU 314 H 0.09 0.04 0.05 -0.55 8.37 7.99 1sjpA1 LEU 314 HA 0.07 0.02 0.45 -0.75 4.35 4.13 1sjpA1 LEU 314 HB2 0.32 0.06 0.06 -0.04 1.64 2.04 1sjpA1 LEU 314 HB3 0.25 0.00 0.02 -0.04 1.64 1.87 1sjpA1 LEU 314 HG 0.09 -0.05 -0.07 -0.04 1.64 1.57 1sjpA1 LEU 314 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.83 1sjpA1 LEU 314 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 1sjpA1 GLY 315 H 0.04 0.44 0.30 -0.55 8.43 8.67 1sjpA1 GLY 315 HA2 -0.04 0.37 0.55 -0.51 4.01 4.39 1sjpA1 GLY 315 HA3 -0.02 -0.11 0.10 -0.51 4.01 3.47 1sjpA1 LYS 316 H -0.09 0.46 0.25 -0.55 8.42 8.48 1sjpA1 LYS 316 HA -0.23 0.21 0.90 -0.75 4.32 4.45 1sjpA1 LYS 316 HB2 -0.14 -0.02 0.00 -0.04 1.87 1.67 1sjpA1 LYS 316 HB3 -0.22 0.04 -0.02 -0.04 1.79 1.56 1sjpA1 LYS 316 HG2 -0.67 0.10 -0.36 -0.04 1.46 0.49 1sjpA1 LYS 316 HG3 -0.22 0.03 -0.25 -0.04 1.46 0.97 1sjpA1 LYS 316 HD2 -0.30 0.03 -0.08 -0.04 1.69 1.30 1sjpA1 LYS 316 HD3 -0.29 -0.03 -0.10 -0.04 1.68 1.22 1sjpA1 LYS 316 HE2 -0.10 0.00 -0.05 -0.04 2.99 2.80 1sjpA1 LYS 316 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.79 1sjpA1 ALA 317 H -0.09 0.39 0.08 -0.55 8.40 8.23 1sjpA1 ALA 317 HA -0.04 0.39 0.62 -0.75 4.34 4.56 1sjpA1 ALA 317 HB3 -0.02 0.01 -0.19 -0.04 1.41 1.17 1sjpA1 ARG 318 H -0.02 0.67 0.31 -0.55 8.46 8.86 1sjpA1 ARG 318 HA -0.02 0.08 0.74 -0.75 4.34 4.39 1sjpA1 ARG 318 HB2 -0.02 0.07 0.10 -0.04 1.90 2.01 1sjpA1 ARG 318 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 1sjpA1 ARG 318 HG2 -0.01 -0.02 0.11 -0.04 1.67 1.70 1sjpA1 ARG 318 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.61 1sjpA1 ARG 318 HD2 -0.01 0.00 -0.23 -0.04 3.22 2.94 1sjpA1 ARG 318 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1sjpA1 LYS 319 H -0.02 0.28 0.11 -0.55 8.42 8.24 1sjpA1 LYS 319 HA -0.01 0.34 0.89 -0.75 4.32 4.78 1sjpA1 LYS 319 HB2 -0.01 0.07 -0.14 -0.04 1.87 1.74 1sjpA1 LYS 319 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1sjpA1 LYS 319 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.21 1sjpA1 LYS 319 HG3 -0.02 -0.02 -0.41 -0.04 1.46 0.97 1sjpA1 LYS 319 HD2 -0.01 -0.08 -0.12 -0.04 1.69 1.44 1sjpA1 LYS 319 HD3 -0.01 0.24 0.03 -0.04 1.68 1.91 1sjpA1 LYS 319 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1sjpA1 LYS 319 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.80 1sjpA1 VAL 320 H -0.02 0.45 0.24 -0.55 8.24 8.37 1sjpA1 VAL 320 HA -0.03 0.32 1.12 -0.75 4.13 4.78 1sjpA1 VAL 320 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1sjpA1 VAL 320 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1sjpA1 VAL 320 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.73 1sjpA1 VAL 321 H -0.06 0.60 0.28 -0.55 8.24 8.52 1sjpA1 VAL 321 HA -0.02 0.19 0.96 -0.75 4.13 4.51 1sjpA1 VAL 321 HB -0.05 -0.00 0.09 -0.04 2.12 2.11 1sjpA1 VAL 321 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1sjpA1 VAL 321 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 1sjpA1 VAL 322 H 0.01 0.57 0.23 -0.55 8.24 8.50 1sjpA1 VAL 322 HA -0.10 0.29 1.17 -0.75 4.13 4.74 1sjpA1 VAL 322 HB 0.14 -0.04 0.13 -0.04 2.12 2.30 1sjpA1 VAL 322 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 1sjpA1 VAL 322 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 1sjpA1 THR 323 H -0.18 0.72 0.33 -0.55 8.28 8.60 1sjpA1 THR 323 HA -0.05 0.30 1.11 -0.75 4.39 5.00 1sjpA1 THR 323 HB -0.08 0.01 0.25 -0.04 4.32 4.46 1sjpA1 THR 323 HG23 -0.06 0.04 -0.16 -0.04 1.22 0.99 1sjpA1 LYS 324 H -0.15 0.25 0.21 -0.55 8.42 8.18 1sjpA1 LYS 324 HA -0.49 0.09 0.50 -0.75 4.32 3.66 1sjpA1 LYS 324 HB2 -0.02 0.09 0.19 -0.04 1.87 2.09 1sjpA1 LYS 324 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1sjpA1 LYS 324 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.51 1sjpA1 LYS 324 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 1sjpA1 LYS 324 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.50 1sjpA1 LYS 324 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1sjpA1 LYS 324 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1sjpA1 LYS 324 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1sjpA1 ASP 325 H -0.16 0.07 -0.22 -0.55 8.40 7.54 1sjpA1 ASP 325 HA -0.11 -0.05 0.62 -0.75 4.63 4.34 1sjpA1 ASP 325 HB2 -0.03 0.03 0.10 -0.04 2.71 2.77 1sjpA1 ASP 325 HB3 -0.04 0.12 -0.07 -0.04 2.70 2.67 1sjpA1 GLU 326 H -0.18 0.22 -0.28 -0.55 8.60 7.82 1sjpA1 GLU 326 HA -0.15 0.06 0.56 -0.75 4.29 4.01 1sjpA1 GLU 326 HB2 -0.10 -0.11 -0.48 -0.04 2.09 1.35 1sjpA1 GLU 326 HB3 -0.14 -0.01 -0.16 -0.04 1.99 1.65 1sjpA1 GLU 326 HG2 -0.13 0.02 -0.07 -0.04 2.34 2.13 1sjpA1 GLU 326 HG3 -0.08 0.05 0.11 -0.04 2.34 2.38 1sjpA1 THR 327 H -0.55 0.47 0.33 -0.55 8.28 7.98 1sjpA1 THR 327 HA -0.28 0.25 1.08 -0.75 4.39 4.69 1sjpA1 THR 327 HB -1.77 -0.09 0.12 -0.04 4.32 2.54 1sjpA1 THR 327 HG23 -0.18 -0.02 -0.20 -0.04 1.22 0.78 1sjpA1 THR 328 H -0.18 0.58 0.29 -0.55 8.28 8.42 1sjpA1 THR 328 HA -0.17 0.26 1.12 -0.75 4.39 4.84 1sjpA1 THR 328 HB -0.09 -0.06 0.08 -0.04 4.32 4.22 1sjpA1 THR 328 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1sjpA1 ILE 329 H -0.05 0.73 0.31 -0.55 8.25 8.69 1sjpA1 ILE 329 HA -0.03 0.14 0.98 -0.75 4.18 4.51 1sjpA1 ILE 329 HB 0.02 -0.05 0.14 -0.04 1.89 1.96 1sjpA1 ILE 329 HG12 0.01 0.02 -0.17 -0.04 1.49 1.31 1sjpA1 ILE 329 HG13 -0.01 -0.08 -0.33 -0.04 1.21 0.76 1sjpA1 ILE 329 HG23 0.00 -0.01 -0.35 -0.04 0.93 0.53 1sjpA1 ILE 329 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.82 1sjpA1 VAL 330 H -0.02 0.63 0.23 -0.55 8.24 8.53 1sjpA1 VAL 330 HA -0.02 0.20 0.88 -0.75 4.13 4.44 1sjpA1 VAL 330 HB -0.02 -0.23 0.25 -0.04 2.12 2.08 1sjpA1 VAL 330 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1sjpA1 VAL 330 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.89 1sjpA1 GLU 331 H -0.01 0.73 0.23 -0.55 8.60 9.00 1sjpA1 GLU 331 HA -0.01 -0.14 0.17 -0.75 4.29 3.55 1sjpA1 GLU 331 HB2 -0.02 0.11 0.05 -0.04 2.09 2.19 1sjpA1 GLU 331 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.03 1sjpA1 GLU 331 HG2 -0.02 -0.11 -0.39 -0.04 2.34 1.78 1sjpA1 GLU 331 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1sjpA1 GLY 332 H -0.01 -0.02 -0.03 -0.55 8.43 7.82 1sjpA1 GLY 332 HA2 -0.03 0.32 0.67 -0.51 4.01 4.47 1sjpA1 GLY 332 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1sjpA1 ALA 333 H -0.03 0.36 0.38 -0.55 8.40 8.57 1sjpA1 ALA 333 HA -0.03 0.13 0.79 -0.75 4.34 4.47 1sjpA1 ALA 333 HB3 -0.06 0.00 0.15 -0.04 1.41 1.46 1sjpA1 GLY 334 H -0.02 0.35 -0.24 -0.55 8.43 7.98 1sjpA1 GLY 334 HA2 -0.01 0.00 0.48 -0.51 4.01 3.97 1sjpA1 GLY 334 HA3 -0.01 0.22 0.19 -0.51 4.01 3.89 1sjpA1 ASP 335 H -0.01 0.06 0.19 -0.55 8.40 8.10 1sjpA1 ASP 335 HA -0.01 0.14 0.44 -0.75 4.63 4.45 1sjpA1 ASP 335 HB2 -0.01 -0.25 0.14 -0.04 2.71 2.56 1sjpA1 ASP 335 HB3 -0.01 -0.08 0.17 -0.04 2.70 2.74 1sjpA1 THR 336 H -0.01 0.17 0.19 -0.55 8.28 8.08 1sjpA1 THR 336 HA -0.01 0.19 0.49 -0.75 4.39 4.32 1sjpA1 THR 336 HB -0.00 -0.06 0.09 -0.04 4.32 4.30 1sjpA1 THR 336 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1sjpA1 ASP 337 H -0.00 0.06 -0.11 -0.55 8.40 7.79 1sjpA1 ASP 337 HA -0.00 0.14 0.54 -0.75 4.63 4.56 1sjpA1 ASP 337 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.72 1sjpA1 ASP 337 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 1sjpA1 ALA 338 H -0.00 0.07 -0.09 -0.55 8.40 7.82 1sjpA1 ALA 338 HA -0.00 0.02 0.36 -0.75 4.34 3.96 1sjpA1 ALA 338 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1sjpA1 ILE 339 H -0.01 0.59 -0.26 -0.55 8.25 8.03 1sjpA1 ILE 339 HA -0.00 -0.01 0.27 -0.75 4.18 3.68 1sjpA1 ILE 339 HB -0.00 0.04 0.06 -0.04 1.89 1.95 1sjpA1 ILE 339 HG12 -0.00 -0.10 -0.15 -0.04 1.49 1.20 1sjpA1 ILE 339 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 1sjpA1 ILE 339 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1sjpA1 ILE 339 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.84 1sjpA1 ALA 340 H -0.00 0.29 -0.51 -0.55 8.40 7.64 1sjpA1 ALA 340 HA -0.00 0.03 0.39 -0.75 4.34 4.00 1sjpA1 ALA 340 HB3 -0.00 0.02 0.19 -0.04 1.41 1.57 1sjpA1 GLY 341 H -0.00 0.78 -0.03 -0.55 8.43 8.64 1sjpA1 GLY 341 HA2 -0.00 -0.03 0.43 -0.51 4.01 3.89 1sjpA1 GLY 341 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1sjpA1 ARG 342 H -0.00 0.57 -0.04 -0.55 8.46 8.43 1sjpA1 ARG 342 HA -0.01 -0.05 0.36 -0.75 4.34 3.89 1sjpA1 ARG 342 HB2 -0.01 0.12 0.11 -0.04 1.90 2.08 1sjpA1 ARG 342 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.73 1sjpA1 ARG 342 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1sjpA1 ARG 342 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 1sjpA1 ARG 342 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1sjpA1 ARG 342 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 1sjpA1 VAL 343 H -0.00 0.44 -0.39 -0.55 8.24 7.74 1sjpA1 VAL 343 HA -0.01 0.00 0.43 -0.75 4.13 3.80 1sjpA1 VAL 343 HB -0.00 0.18 0.20 -0.04 2.12 2.45 1sjpA1 VAL 343 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 1sjpA1 VAL 343 HG23 -0.00 0.08 0.01 -0.04 0.95 1.00 1sjpA1 ALA 344 H -0.00 0.65 0.03 -0.55 8.40 8.53 1sjpA1 ALA 344 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1sjpA1 ALA 344 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 1sjpA1 GLN 345 H -0.00 0.92 0.10 -0.55 8.47 8.94 1sjpA1 GLN 345 HA -0.00 -0.04 0.37 -0.75 4.36 3.93 1sjpA1 GLN 345 HB2 -0.00 0.01 0.05 -0.04 2.15 2.16 1sjpA1 GLN 345 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 1sjpA1 GLN 345 HG2 -0.01 -0.02 -0.16 -0.04 2.40 2.17 1sjpA1 GLN 345 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 1sjpA1 GLN 345 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1sjpA1 GLN 345 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.56 1sjpA1 ILE 346 H -0.01 0.61 -0.35 -0.55 8.25 7.95 1sjpA1 ILE 346 HA -0.01 -0.04 0.49 -0.75 4.18 3.86 1sjpA1 ILE 346 HB -0.01 0.20 0.19 -0.04 1.89 2.22 1sjpA1 ILE 346 HG12 -0.01 -0.11 0.00 -0.04 1.49 1.33 1sjpA1 ILE 346 HG13 -0.01 0.08 0.06 -0.04 1.21 1.30 1sjpA1 ILE 346 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1sjpA1 ILE 346 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1sjpA1 ARG 347 H -0.01 0.64 0.04 -0.55 8.46 8.58 1sjpA1 ARG 347 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1sjpA1 ARG 347 HB2 -0.00 0.10 0.26 -0.04 1.90 2.22 1sjpA1 ARG 347 HB3 -0.00 -0.07 0.02 -0.04 1.80 1.71 1sjpA1 ARG 347 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 1sjpA1 ARG 347 HG3 -0.01 0.18 0.08 -0.04 1.67 1.89 1sjpA1 ARG 347 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1sjpA1 ARG 347 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1sjpA1 GLN 348 H -0.00 0.69 -0.15 -0.55 8.47 8.46 1sjpA1 GLN 348 HA -0.00 0.06 0.57 -0.75 4.36 4.23 1sjpA1 GLN 348 HB2 -0.00 0.10 0.08 -0.04 2.15 2.29 1sjpA1 GLN 348 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.90 1sjpA1 GLN 348 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.35 1sjpA1 GLN 348 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.26 1sjpA1 GLN 348 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1sjpA1 GLN 348 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1sjpA1 GLU 349 H -0.00 0.59 -0.08 -0.55 8.60 8.56 1sjpA1 GLU 349 HA -0.00 -0.04 0.42 -0.75 4.29 3.92 1sjpA1 GLU 349 HB2 -0.01 0.27 0.23 -0.04 2.09 2.55 1sjpA1 GLU 349 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1sjpA1 GLU 349 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 1sjpA1 GLU 349 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 1sjpA1 ILE 350 H -0.01 0.60 -0.29 -0.55 8.25 8.01 1sjpA1 ILE 350 HA -0.01 -0.06 0.40 -0.75 4.18 3.75 1sjpA1 ILE 350 HB -0.01 0.23 0.12 -0.04 1.89 2.19 1sjpA1 ILE 350 HG12 -0.02 -0.11 0.05 -0.04 1.49 1.37 1sjpA1 ILE 350 HG13 -0.01 0.13 0.04 -0.04 1.21 1.32 1sjpA1 ILE 350 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1sjpA1 ILE 350 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 1sjpA1 GLU 351 H -0.00 0.29 -0.35 -0.55 8.60 8.00 1sjpA1 GLU 351 HA -0.00 0.10 0.59 -0.75 4.29 4.22 1sjpA1 GLU 351 HB2 -0.00 0.08 0.18 -0.04 2.09 2.31 1sjpA1 GLU 351 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 1sjpA1 GLU 351 HG2 -0.00 0.29 0.14 -0.04 2.34 2.73 1sjpA1 GLU 351 HG3 -0.00 -0.08 0.05 -0.04 2.34 2.26 1sjpA1 ASN 352 H -0.00 0.40 -0.12 -0.55 8.53 8.26 1sjpA1 ASN 352 HA 0.00 0.07 0.64 -0.75 4.76 4.73 1sjpA1 ASN 352 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 1sjpA1 ASN 352 HB3 0.00 -0.09 0.12 -0.04 2.79 2.78 1sjpA1 ASN 352 HD21 -0.00 -0.07 -0.12 -0.04 7.03 6.80 1sjpA1 ASN 352 HD22 0.00 -0.05 -0.08 -0.04 7.74 7.57 1sjpA1 SER 353 H 0.00 0.25 -0.55 -0.55 8.46 7.61 1sjpA1 SER 353 HA 0.01 0.03 0.87 -0.75 4.49 4.65 1sjpA1 SER 353 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 1sjpA1 SER 353 HB3 0.00 0.16 0.06 -0.04 3.93 4.11 1sjpA1 ASP 354 H 0.01 -0.06 0.20 -0.55 8.40 8.01 1sjpA1 ASP 354 HA 0.01 0.28 0.78 -0.75 4.63 4.94 1sjpA1 ASP 354 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 1sjpA1 ASP 354 HB3 0.01 0.10 -0.06 -0.04 2.70 2.70 1sjpA1 SER 355 H 0.02 -0.06 0.15 -0.55 8.46 8.02 1sjpA1 SER 355 HA 0.03 0.10 0.61 -0.75 4.49 4.49 1sjpA1 SER 355 HB2 0.06 -0.08 0.16 -0.04 3.95 4.04 1sjpA1 SER 355 HB3 0.07 -0.01 0.12 -0.04 3.93 4.07 1sjpA1 ASP 356 H 0.05 0.19 0.23 -0.55 8.40 8.32 1sjpA1 ASP 356 HA 0.02 0.17 0.30 -0.75 4.63 4.38 1sjpA1 ASP 356 HB2 0.05 -0.07 0.15 -0.04 2.71 2.80 1sjpA1 ASP 356 HB3 0.04 0.06 0.03 -0.04 2.70 2.78 1sjpA1 TYR 357 H 0.16 0.07 -0.03 -0.55 8.29 7.95 1sjpA1 TYR 357 HA -0.00 0.13 0.48 -0.75 4.56 4.42 1sjpA1 TYR 357 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 1sjpA1 TYR 357 HB3 -0.00 -0.10 0.11 -0.04 2.98 2.94 1sjpA1 TYR 357 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 1sjpA1 TYR 357 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1sjpA1 ASP 358 H 0.14 0.03 -0.18 -0.55 8.40 7.84 1sjpA1 ASP 358 HA -0.09 0.03 0.36 -0.75 4.63 4.17 1sjpA1 ASP 358 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 1sjpA1 ASP 358 HB3 0.01 0.10 -0.05 -0.04 2.70 2.71 1sjpA1 ARG 359 H -0.00 0.61 -0.19 -0.55 8.46 8.32 1sjpA1 ARG 359 HA -0.03 0.05 0.51 -0.75 4.34 4.12 1sjpA1 ARG 359 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 1sjpA1 ARG 359 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1sjpA1 ARG 359 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 1sjpA1 ARG 359 HG3 0.00 -0.03 -0.12 -0.04 1.67 1.48 1sjpA1 ARG 359 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1sjpA1 ARG 359 HD3 0.00 0.49 -0.14 -0.04 3.22 3.53 1sjpA1 GLU 360 H -0.05 0.54 -0.17 -0.55 8.60 8.37 1sjpA1 GLU 360 HA -0.04 0.04 0.48 -0.75 4.29 4.02 1sjpA1 GLU 360 HB2 -0.09 0.10 0.29 -0.04 2.09 2.36 1sjpA1 GLU 360 HB3 -0.06 -0.06 -0.00 -0.04 1.99 1.83 1sjpA1 GLU 360 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1sjpA1 GLU 360 HG3 -0.00 0.08 0.08 -0.04 2.34 2.46 1sjpA1 LYS 361 H -0.20 0.54 -0.07 -0.55 8.42 8.14 1sjpA1 LYS 361 HA -0.12 0.07 0.52 -0.75 4.32 4.03 1sjpA1 LYS 361 HB2 -0.18 -0.04 0.09 -0.04 1.87 1.69 1sjpA1 LYS 361 HB3 -0.43 -0.00 0.08 -0.04 1.79 1.39 1sjpA1 LYS 361 HG2 -0.17 0.40 0.17 -0.04 1.46 1.82 1sjpA1 LYS 361 HG3 -0.12 -0.03 -0.14 -0.04 1.46 1.12 1sjpA1 LYS 361 HD2 -0.22 -0.06 -0.03 -0.04 1.69 1.35 1sjpA1 LYS 361 HD3 -0.61 -0.03 -0.17 -0.04 1.68 0.82 1sjpA1 LYS 361 HE2 -0.07 -0.04 0.10 -0.04 2.99 2.95 1sjpA1 LYS 361 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.92 1sjpA1 LEU 362 H -0.08 0.30 -0.40 -0.55 8.37 7.65 1sjpA1 LEU 362 HA -0.04 0.03 0.53 -0.75 4.35 4.11 1sjpA1 LEU 362 HB2 -0.04 0.09 0.22 -0.04 1.64 1.88 1sjpA1 LEU 362 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.58 1sjpA1 LEU 362 HG -0.04 -0.00 0.01 -0.04 1.64 1.56 1sjpA1 LEU 362 HD13 -0.02 -0.02 -0.24 -0.04 0.93 0.62 1sjpA1 LEU 362 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 1sjpA1 GLN 363 H -0.04 0.62 0.01 -0.55 8.47 8.52 1sjpA1 GLN 363 HA -0.02 0.05 0.48 -0.75 4.36 4.11 1sjpA1 GLN 363 HB2 -0.02 0.10 0.19 -0.04 2.15 2.38 1sjpA1 GLN 363 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.95 1sjpA1 GLN 363 HG2 -0.02 0.08 0.09 -0.04 2.40 2.51 1sjpA1 GLN 363 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 1sjpA1 GLN 363 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1sjpA1 GLN 363 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 1sjpA1 GLU 364 H -0.04 0.31 -0.42 -0.55 8.60 7.91 1sjpA1 GLU 364 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1sjpA1 GLU 364 HB2 -0.04 0.18 0.19 -0.04 2.09 2.38 1sjpA1 GLU 364 HB3 -0.04 0.17 0.15 -0.04 1.99 2.23 1sjpA1 GLU 364 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.18 1sjpA1 GLU 364 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1sjpA1 ARG 365 H -0.03 0.42 -0.16 -0.55 8.46 8.13 1sjpA1 ARG 365 HA -0.01 0.03 0.52 -0.75 4.34 4.12 1sjpA1 ARG 365 HB2 -0.03 0.11 0.15 -0.04 1.90 2.09 1sjpA1 ARG 365 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.71 1sjpA1 ARG 365 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 1sjpA1 ARG 365 HG3 -0.04 0.13 0.11 -0.04 1.67 1.83 1sjpA1 ARG 365 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1sjpA1 ARG 365 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.13 1sjpA1 LEU 366 H -0.02 0.45 -0.29 -0.55 8.37 7.97 1sjpA1 LEU 366 HA -0.01 0.01 0.53 -0.75 4.35 4.12 1sjpA1 LEU 366 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 1sjpA1 LEU 366 HB3 -0.01 0.15 0.23 -0.04 1.64 1.97 1sjpA1 LEU 366 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1sjpA1 LEU 366 HD13 -0.01 -0.03 0.10 -0.04 0.93 0.95 1sjpA1 LEU 366 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1sjpA1 ALA 367 H -0.01 0.52 -0.14 -0.55 8.40 8.22 1sjpA1 ALA 367 HA -0.00 0.03 0.36 -0.75 4.34 3.98 1sjpA1 ALA 367 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1sjpA1 LYS 368 H 0.00 0.28 -0.23 -0.55 8.42 7.92 1sjpA1 LYS 368 HA 0.02 0.07 0.58 -0.75 4.32 4.24 1sjpA1 LYS 368 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 1sjpA1 LYS 368 HB3 0.04 -0.09 0.05 -0.04 1.79 1.75 1sjpA1 LYS 368 HG2 0.04 0.01 0.15 -0.04 1.46 1.62 1sjpA1 LYS 368 HG3 0.02 0.17 0.14 -0.04 1.46 1.76 1sjpA1 LYS 368 HD2 0.05 -0.06 0.00 -0.04 1.69 1.64 1sjpA1 LYS 368 HD3 0.12 -0.03 -0.06 -0.04 1.68 1.67 1sjpA1 LYS 368 HE2 0.03 0.01 0.01 -0.04 2.99 3.01 1sjpA1 LYS 368 HE3 0.09 -0.14 0.03 -0.04 2.99 2.93 1sjpA1 LEU 369 H 0.00 0.29 -0.27 -0.55 8.37 7.85 1sjpA1 LEU 369 HA 0.01 0.06 0.63 -0.75 4.35 4.29 1sjpA1 LEU 369 HB2 -0.00 0.10 0.20 -0.04 1.64 1.90 1sjpA1 LEU 369 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.57 1sjpA1 LEU 369 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 1sjpA1 LEU 369 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1sjpA1 LEU 369 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1sjpA1 ALA 370 H -0.00 0.78 0.18 -0.55 8.40 8.81 1sjpA1 ALA 370 HA -0.00 0.03 0.47 -0.75 4.34 4.09 1sjpA1 ALA 370 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 1sjpA1 GLY 371 H 0.00 0.24 -0.36 -0.55 8.43 7.76 1sjpA1 GLY 371 HA2 -0.00 -0.02 0.42 -0.51 4.01 3.90 1sjpA1 GLY 371 HA3 -0.00 0.14 0.42 -0.51 4.01 4.06 1sjpA1 GLY 372 H 0.00 0.24 0.08 -0.55 8.43 8.20 1sjpA1 GLY 372 HA2 -0.00 -0.07 0.42 -0.51 4.01 3.84 1sjpA1 GLY 372 HA3 -0.00 0.14 0.87 -0.51 4.01 4.50 1sjpA1 VAL 373 H -0.01 0.41 0.17 -0.55 8.24 8.26 1sjpA1 VAL 373 HA -0.01 0.16 0.61 -0.75 4.13 4.13 1sjpA1 VAL 373 HB -0.01 -0.05 -0.13 -0.04 2.12 1.89 1sjpA1 VAL 373 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 1sjpA1 VAL 373 HG23 -0.01 0.02 -0.53 -0.04 0.95 0.38 1sjpA1 ALA 374 H -0.01 0.59 0.17 -0.55 8.40 8.60 1sjpA1 ALA 374 HA -0.01 0.20 0.93 -0.75 4.34 4.71 1sjpA1 ALA 374 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1sjpA1 VAL 375 H -0.01 0.78 0.24 -0.55 8.24 8.70 1sjpA1 VAL 375 HA -0.02 0.29 0.84 -0.75 4.13 4.49 1sjpA1 VAL 375 HB -0.01 -0.08 0.09 -0.04 2.12 2.07 1sjpA1 VAL 375 HG13 -0.02 -0.03 -0.29 -0.04 0.97 0.59 1sjpA1 VAL 375 HG23 -0.02 0.01 -0.33 -0.04 0.95 0.57 1sjpA1 ILE 376 H -0.01 0.53 0.12 -0.55 8.25 8.33 1sjpA1 ILE 376 HA -0.01 0.16 0.82 -0.75 4.18 4.40 1sjpA1 ILE 376 HB -0.01 -0.02 0.10 -0.04 1.89 1.91 1sjpA1 ILE 376 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 1sjpA1 ILE 376 HG13 -0.01 0.05 -0.06 -0.04 1.21 1.15 1sjpA1 ILE 376 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1sjpA1 ILE 376 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1sjpA1 LYS 377 H -0.01 1.15 0.42 -0.55 8.42 9.43 1sjpA1 LYS 377 HA -0.01 0.22 0.68 -0.75 4.32 4.45 1sjpA1 LYS 377 HB2 -0.01 -0.23 0.24 -0.04 1.87 1.83 1sjpA1 LYS 377 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1sjpA1 LYS 377 HG2 -0.01 0.12 -0.20 -0.04 1.46 1.32 1sjpA1 LYS 377 HG3 -0.02 -0.06 -0.11 -0.04 1.46 1.23 1sjpA1 LYS 377 HD2 -0.02 -0.00 -0.22 -0.04 1.69 1.41 1sjpA1 LYS 377 HD3 -0.02 0.01 -0.22 -0.04 1.68 1.41 1sjpA1 LYS 377 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 1sjpA1 LYS 377 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1sjpA1 ALA 378 H -0.00 0.64 0.20 -0.55 8.40 8.69 1sjpA1 ALA 378 HA 0.01 0.17 0.96 -0.75 4.34 4.73 1sjpA1 ALA 378 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 1sjpA1 GLY 379 H 0.02 0.34 0.12 -0.55 8.43 8.36 1sjpA1 GLY 379 HA2 0.00 0.13 0.89 -0.51 4.01 4.53 1sjpA1 GLY 379 HA3 0.01 0.39 0.36 -0.51 4.01 4.26 1sjpA1 ALA 380 H 0.03 0.31 0.15 -0.55 8.40 8.34 1sjpA1 ALA 380 HA 0.08 0.12 0.46 -0.75 4.34 4.25 1sjpA1 ALA 380 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1sjpA1 ALA 381 H 0.05 0.03 0.10 -0.55 8.40 8.03 1sjpA1 ALA 381 HA 0.07 0.27 0.94 -0.75 4.34 4.87 1sjpA1 ALA 381 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1sjpA1 THR 382 H 0.02 0.07 0.18 -0.55 8.28 8.00 1sjpA1 THR 382 HA 0.02 0.18 0.56 -0.75 4.39 4.39 1sjpA1 THR 382 HB 0.01 0.06 0.17 -0.04 4.32 4.52 1sjpA1 THR 382 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 1sjpA1 GLU 383 H 0.01 0.22 0.21 -0.55 8.60 8.49 1sjpA1 GLU 383 HA 0.01 0.13 0.46 -0.75 4.29 4.14 1sjpA1 GLU 383 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 1sjpA1 GLU 383 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1sjpA1 GLU 383 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1sjpA1 GLU 383 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1sjpA1 VAL 384 H 0.00 0.07 -0.12 -0.55 8.24 7.64 1sjpA1 VAL 384 HA -0.01 0.14 0.37 -0.75 4.13 3.87 1sjpA1 VAL 384 HB -0.00 -0.06 0.03 -0.04 2.12 2.05 1sjpA1 VAL 384 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.88 1sjpA1 VAL 384 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1sjpA1 GLU 385 H 0.01 0.07 -0.32 -0.55 8.60 7.81 1sjpA1 GLU 385 HA 0.00 0.16 0.58 -0.75 4.29 4.29 1sjpA1 GLU 385 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1sjpA1 GLU 385 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 1sjpA1 GLU 385 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1sjpA1 GLU 385 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1sjpA1 LEU 386 H 0.02 0.44 -0.12 -0.55 8.37 8.16 1sjpA1 LEU 386 HA 0.03 0.07 0.37 -0.75 4.35 4.06 1sjpA1 LEU 386 HB2 0.02 0.09 -0.03 -0.04 1.64 1.69 1sjpA1 LEU 386 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 1sjpA1 LEU 386 HG 0.02 0.01 -0.10 -0.04 1.64 1.52 1sjpA1 LEU 386 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1sjpA1 LEU 386 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1sjpA1 LYS 387 H 0.02 0.62 -0.11 -0.55 8.42 8.39 1sjpA1 LYS 387 HA 0.08 0.08 0.46 -0.75 4.32 4.18 1sjpA1 LYS 387 HB2 -0.01 0.08 0.05 -0.04 1.87 1.96 1sjpA1 LYS 387 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1sjpA1 LYS 387 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1sjpA1 LYS 387 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1sjpA1 LYS 387 HD2 0.05 0.02 -0.03 -0.04 1.69 1.68 1sjpA1 LYS 387 HD3 0.07 0.02 -0.01 -0.04 1.68 1.73 1sjpA1 LYS 387 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1sjpA1 LYS 387 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1sjpA1 GLU 388 H 0.01 0.17 -0.47 -0.55 8.60 7.77 1sjpA1 GLU 388 HA -0.02 0.14 0.61 -0.75 4.29 4.27 1sjpA1 GLU 388 HB2 -0.00 0.02 0.19 -0.04 2.09 2.25 1sjpA1 GLU 388 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1sjpA1 GLU 388 HG2 -0.04 0.25 0.10 -0.04 2.34 2.61 1sjpA1 GLU 388 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 1sjpA1 ARG 389 H 0.03 0.80 0.02 -0.55 8.46 8.76 1sjpA1 ARG 389 HA 0.03 0.03 0.58 -0.75 4.34 4.23 1sjpA1 ARG 389 HB2 0.03 0.25 0.17 -0.04 1.90 2.31 1sjpA1 ARG 389 HB3 0.03 0.06 -0.00 -0.04 1.80 1.85 1sjpA1 ARG 389 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 1sjpA1 ARG 389 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 1sjpA1 ARG 389 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1sjpA1 ARG 389 HD3 0.03 0.05 -0.11 -0.04 3.22 3.14 1sjpA1 LYS 390 H 0.07 0.49 -0.33 -0.55 8.42 8.10 1sjpA1 LYS 390 HA 0.02 0.01 0.42 -0.75 4.32 4.01 1sjpA1 LYS 390 HB2 0.05 0.15 0.09 -0.04 1.87 2.12 1sjpA1 LYS 390 HB3 0.12 0.09 0.02 -0.04 1.79 1.97 1sjpA1 LYS 390 HG2 -0.03 -0.02 0.11 -0.04 1.46 1.49 1sjpA1 LYS 390 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 1sjpA1 LYS 390 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1sjpA1 LYS 390 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1sjpA1 LYS 390 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1sjpA1 LYS 390 HE3 0.00 -0.09 0.02 -0.04 2.99 2.88 1sjpA1 HIS 391 H 0.15 0.23 -0.90 -0.55 8.41 7.35 1sjpA1 HIS 391 HA -0.00 0.14 0.92 -0.75 4.63 4.94 1sjpA1 HIS 391 HB2 0.00 0.07 0.18 -0.04 3.26 3.47 1sjpA1 HIS 391 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.11 1sjpA1 HIS 391 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.91 1sjpA1 HIS 391 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61 1sjpA1 ARG 392 H 0.08 0.50 0.15 -0.55 8.46 8.63 1sjpA1 ARG 392 HA 0.04 0.12 0.51 -0.75 4.34 4.25 1sjpA1 ARG 392 HB2 0.03 0.04 0.32 -0.04 1.90 2.25 1sjpA1 ARG 392 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1sjpA1 ARG 392 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1sjpA1 ARG 392 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1sjpA1 ARG 392 HD2 0.02 -0.09 0.03 -0.04 3.22 3.14 1sjpA1 ARG 392 HD3 0.01 0.16 0.06 -0.04 3.22 3.41 1sjpA1 ILE 393 H 0.02 0.44 -0.06 -0.55 8.25 8.10 1sjpA1 ILE 393 HA 0.00 0.04 0.29 -0.75 4.18 3.76 1sjpA1 ILE 393 HB -0.01 0.01 -0.03 -0.04 1.89 1.82 1sjpA1 ILE 393 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.37 1sjpA1 ILE 393 HG13 0.01 0.32 0.17 -0.04 1.21 1.68 1sjpA1 ILE 393 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.75 1sjpA1 ILE 393 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1sjpA1 GLU 394 H -0.03 0.16 -0.42 -0.55 8.60 7.76 1sjpA1 GLU 394 HA -0.04 0.06 0.36 -0.75 4.29 3.91 1sjpA1 GLU 394 HB2 -0.13 0.06 0.13 -0.04 2.09 2.10 1sjpA1 GLU 394 HB3 -0.11 -0.01 0.00 -0.04 1.99 1.84 1sjpA1 GLU 394 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.23 1sjpA1 GLU 394 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 1sjpA1 ASP 395 H -0.01 0.68 -0.23 -0.55 8.40 8.29 1sjpA1 ASP 395 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 1sjpA1 ASP 395 HB2 0.02 0.28 0.23 -0.04 2.71 3.20 1sjpA1 ASP 395 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 1sjpA1 ALA 396 H 0.00 0.53 -0.27 -0.55 8.40 8.11 1sjpA1 ALA 396 HA 0.00 -0.05 0.46 -0.75 4.34 3.99 1sjpA1 ALA 396 HB3 0.00 0.02 -0.02 -0.04 1.41 1.38 1sjpA1 VAL 397 H -0.01 0.85 -0.03 -0.55 8.24 8.50 1sjpA1 VAL 397 HA -0.01 -0.07 0.32 -0.75 4.13 3.62 1sjpA1 VAL 397 HB -0.02 0.15 0.14 -0.04 2.12 2.35 1sjpA1 VAL 397 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1sjpA1 VAL 397 HG23 -0.01 0.14 -0.03 -0.04 0.95 1.01 1sjpA1 ARG 398 H -0.01 0.50 -0.26 -0.55 8.46 8.14 1sjpA1 ARG 398 HA -0.01 0.05 0.38 -0.75 4.34 4.02 1sjpA1 ARG 398 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.79 1sjpA1 ARG 398 HB3 -0.02 -0.00 0.05 -0.04 1.80 1.79 1sjpA1 ARG 398 HG2 -0.02 0.31 0.19 -0.04 1.67 2.11 1sjpA1 ARG 398 HG3 -0.01 0.09 0.08 -0.04 1.67 1.79 1sjpA1 ARG 398 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1sjpA1 ARG 398 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 1sjpA1 ASN 399 H -0.00 0.47 -0.24 -0.55 8.53 8.21 1sjpA1 ASN 399 HA -0.00 -0.01 0.55 -0.75 4.76 4.55 1sjpA1 ASN 399 HB2 0.00 0.12 0.21 -0.04 2.88 3.17 1sjpA1 ASN 399 HB3 0.00 -0.12 0.01 -0.04 2.79 2.64 1sjpA1 ASN 399 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1sjpA1 ASN 399 HD22 0.00 -0.09 0.04 -0.04 7.74 7.65 1sjpA1 ALA 400 H -0.00 0.74 0.00 -0.55 8.40 8.59 1sjpA1 ALA 400 HA -0.00 -0.06 0.43 -0.75 4.34 3.95 1sjpA1 ALA 400 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1sjpA1 LYS 401 H -0.00 0.69 -0.06 -0.55 8.42 8.50 1sjpA1 LYS 401 HA -0.00 0.02 0.35 -0.75 4.32 3.94 1sjpA1 LYS 401 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 1sjpA1 LYS 401 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1sjpA1 LYS 401 HG2 -0.01 0.26 0.12 -0.04 1.46 1.79 1sjpA1 LYS 401 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.46 1sjpA1 LYS 401 HD2 -0.01 -0.03 -0.25 -0.04 1.69 1.35 1sjpA1 LYS 401 HD3 -0.01 -0.09 -0.05 -0.04 1.68 1.49 1sjpA1 LYS 401 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1sjpA1 LYS 401 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1sjpA1 ALA 402 H -0.00 0.29 -0.68 -0.55 8.40 7.47 1sjpA1 ALA 402 HA -0.00 0.04 0.53 -0.75 4.34 4.15 1sjpA1 ALA 402 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1sjpA1 ALA 403 H 0.00 0.76 0.14 -0.55 8.40 8.75 1sjpA1 ALA 403 HA 0.00 0.04 0.40 -0.75 4.34 4.02 1sjpA1 ALA 403 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1sjpA1 VAL 404 H 0.00 0.61 -0.18 -0.55 8.24 8.12 1sjpA1 VAL 404 HA 0.00 0.14 0.53 -0.75 4.13 4.04 1sjpA1 VAL 404 HB -0.00 0.15 0.06 -0.04 2.12 2.29 1sjpA1 VAL 404 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 1sjpA1 VAL 404 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 1sjpA1 GLU 405 H 0.00 0.25 -0.42 -0.55 8.60 7.89 1sjpA1 GLU 405 HA 0.00 0.06 0.39 -0.75 4.29 3.98 1sjpA1 GLU 405 HB2 0.00 0.08 0.22 -0.04 2.09 2.35 1sjpA1 GLU 405 HB3 0.00 -0.08 -0.00 -0.04 1.99 1.87 1sjpA1 GLU 405 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1sjpA1 GLU 405 HG3 -0.00 0.27 0.11 -0.04 2.34 2.68 1sjpA1 GLU 406 H 0.00 0.26 0.01 -0.55 8.60 8.33 1sjpA1 GLU 406 HA 0.00 0.22 0.91 -0.75 4.29 4.67 1sjpA1 GLU 406 HB2 0.00 -0.10 -0.02 -0.04 2.09 1.93 1sjpA1 GLU 406 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1sjpA1 GLU 406 HG2 0.00 0.09 -0.10 -0.04 2.34 2.29 1sjpA1 GLU 406 HG3 0.00 -0.05 -0.43 -0.04 2.34 1.82 1sjpA1 GLY 407 H 0.00 0.28 -0.01 -0.55 8.43 8.16 1sjpA1 GLY 407 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 1sjpA1 GLY 407 HA3 0.00 0.19 0.60 -0.51 4.01 4.30 1sjpA1 ILE 408 H 0.00 0.38 0.06 -0.55 8.25 8.14 1sjpA1 ILE 408 HA 0.00 0.00 0.96 -0.75 4.18 4.40 1sjpA1 ILE 408 HB 0.00 -0.00 -0.04 -0.04 1.89 1.81 1sjpA1 ILE 408 HG12 0.01 -0.02 0.06 -0.04 1.49 1.50 1sjpA1 ILE 408 HG13 0.00 -0.03 -0.26 -0.04 1.21 0.88 1sjpA1 ILE 408 HG23 0.01 0.08 -0.10 -0.04 0.93 0.87 1sjpA1 ILE 408 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1sjpA1 VAL 409 H 0.01 0.43 0.32 -0.55 8.24 8.44 1sjpA1 VAL 409 HA 0.01 0.13 0.71 -0.75 4.13 4.23 1sjpA1 VAL 409 HB 0.01 0.10 -0.24 -0.04 2.12 1.94 1sjpA1 VAL 409 HG13 0.01 0.05 -0.17 -0.04 0.97 0.82 1sjpA1 VAL 409 HG23 0.01 0.01 0.16 -0.04 0.95 1.09 1sjpA1 ALA 410 H 0.02 0.18 0.17 -0.55 8.40 8.22 1sjpA1 ALA 410 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1sjpA1 ALA 410 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1sjpA1 GLY 411 H 0.01 0.76 0.29 -0.55 8.43 8.94 1sjpA1 GLY 411 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1sjpA1 GLY 411 HA3 0.00 0.09 -0.01 -0.51 4.01 3.58 1sjpA1 GLY 412 H -0.00 0.20 0.02 -0.55 8.43 8.10 1sjpA1 GLY 412 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 1sjpA1 GLY 412 HA3 -0.01 0.10 0.26 -0.51 4.01 3.85 1sjpA1 GLY 413 H 0.00 0.02 -0.47 -0.55 8.43 7.44 1sjpA1 GLY 413 HA2 0.01 -0.05 0.21 -0.51 4.01 3.67 1sjpA1 GLY 413 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 1sjpA1 VAL 414 H 0.01 0.27 -0.18 -0.55 8.24 7.80 1sjpA1 VAL 414 HA 0.03 0.21 0.77 -0.75 4.13 4.38 1sjpA1 VAL 414 HB 0.03 0.04 -0.14 -0.04 2.12 2.01 1sjpA1 VAL 414 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1sjpA1 VAL 414 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.68 1sjpA1 THR 415 H 0.01 0.09 0.04 -0.55 8.28 7.87 1sjpA1 THR 415 HA 0.01 0.16 0.45 -0.75 4.39 4.25 1sjpA1 THR 415 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 1sjpA1 THR 415 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1sjpA1 LEU 416 H 0.01 0.01 -0.20 -0.55 8.37 7.64 1sjpA1 LEU 416 HA 0.01 0.10 0.30 -0.75 4.35 4.00 1sjpA1 LEU 416 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1sjpA1 LEU 416 HB3 0.00 0.10 0.05 -0.04 1.64 1.75 1sjpA1 LEU 416 HG 0.01 -0.12 -0.04 -0.04 1.64 1.45 1sjpA1 LEU 416 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 1sjpA1 LEU 416 HD23 0.00 0.02 -0.08 -0.04 0.89 0.80 1sjpA1 LEU 417 H 0.01 0.00 -0.63 -0.55 8.37 7.21 1sjpA1 LEU 417 HA 0.01 0.11 0.37 -0.75 4.35 4.08 1sjpA1 LEU 417 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1sjpA1 LEU 417 HB3 0.02 0.08 0.10 -0.04 1.64 1.80 1sjpA1 LEU 417 HG 0.02 0.06 -0.23 -0.04 1.64 1.44 1sjpA1 LEU 417 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 1sjpA1 LEU 417 HD23 0.03 0.02 0.04 -0.04 0.89 0.95 1sjpA1 GLN 418 H 0.01 0.43 -0.01 -0.55 8.47 8.35 1sjpA1 GLN 418 HA 0.01 0.09 0.39 -0.75 4.36 4.09 1sjpA1 GLN 418 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1sjpA1 GLN 418 HB3 0.00 -0.03 0.18 -0.04 2.02 2.14 1sjpA1 GLN 418 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 1sjpA1 GLN 418 HG3 0.02 0.36 0.18 -0.04 2.39 2.92 1sjpA1 GLN 418 HE21 -0.02 -0.07 -0.33 -0.04 6.97 6.50 1sjpA1 GLN 418 HE22 -0.01 0.08 0.03 -0.04 7.69 7.75 1sjpA1 ALA 419 H 0.01 0.05 -1.32 -0.55 8.40 6.60 1sjpA1 ALA 419 HA 0.00 0.11 0.76 -0.75 4.34 4.46 1sjpA1 ALA 419 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1sjpA1 ALA 420 H 0.00 0.54 -0.01 -0.55 8.40 8.38 1sjpA1 ALA 420 HA 0.00 -0.03 0.34 -0.75 4.34 3.89 1sjpA1 ALA 420 HB3 0.00 0.02 0.19 -0.04 1.41 1.58 1sjpA1 PRO 421 HA 0.00 0.03 0.44 -0.51 4.44 4.39 1sjpA1 PRO 421 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 1sjpA1 PRO 421 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1sjpA1 PRO 421 HG2 -0.00 0.10 -0.00 -0.04 2.03 2.09 1sjpA1 PRO 421 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1sjpA1 PRO 421 HD2 0.00 0.16 -0.59 -0.04 3.68 3.21 1sjpA1 PRO 421 HD3 0.00 0.21 0.07 -0.04 3.65 3.89 1sjpA1 THR 422 H 0.00 0.51 -0.35 -0.55 8.28 7.89 1sjpA1 THR 422 HA -0.00 0.01 0.43 -0.75 4.39 4.07 1sjpA1 THR 422 HB 0.00 0.05 -0.03 -0.04 4.32 4.30 1sjpA1 THR 422 HG23 0.00 -0.03 0.05 -0.04 1.22 1.20 1sjpA1 LEU 423 H 0.00 0.57 -0.32 -0.55 8.37 8.08 1sjpA1 LEU 423 HA 0.00 0.04 0.39 -0.75 4.35 4.03 1sjpA1 LEU 423 HB2 0.00 0.21 0.14 -0.04 1.64 1.95 1sjpA1 LEU 423 HB3 0.00 -0.05 0.08 -0.04 1.64 1.64 1sjpA1 LEU 423 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1sjpA1 LEU 423 HD13 0.00 0.04 0.04 -0.04 0.93 0.96 1sjpA1 LEU 423 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1sjpA1 ASP 424 H 0.00 0.48 -0.39 -0.55 8.40 7.95 1sjpA1 ASP 424 HA 0.00 0.08 0.57 -0.75 4.63 4.52 1sjpA1 ASP 424 HB2 -0.00 0.12 0.08 -0.04 2.71 2.86 1sjpA1 ASP 424 HB3 -0.00 -0.08 0.09 -0.04 2.70 2.67 1sjpA1 GLU 425 H 0.00 0.44 -0.31 -0.55 8.60 8.18 1sjpA1 GLU 425 HA 0.00 0.02 0.49 -0.75 4.29 4.05 1sjpA1 GLU 425 HB2 0.00 0.23 0.10 -0.04 2.09 2.39 1sjpA1 GLU 425 HB3 0.00 -0.09 0.15 -0.04 1.99 2.01 1sjpA1 GLU 425 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1sjpA1 GLU 425 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 1sjpA1 LEU 426 H 0.00 0.36 -0.90 -0.55 8.37 7.28 1sjpA1 LEU 426 HA 0.00 0.07 0.83 -0.75 4.35 4.50 1sjpA1 LEU 426 HB2 0.00 -0.02 -0.07 -0.04 1.64 1.51 1sjpA1 LEU 426 HB3 0.00 0.19 0.15 -0.04 1.64 1.94 1sjpA1 LEU 426 HG 0.00 -0.04 -0.26 -0.04 1.64 1.31 1sjpA1 LEU 426 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1sjpA1 LEU 426 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 1sjpA1 LYS 427 H 0.00 0.16 0.06 -0.55 8.42 8.09 1sjpA1 LYS 427 HA 0.00 0.13 0.65 -0.75 4.32 4.34 1sjpA1 LYS 427 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1sjpA1 LYS 427 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 1sjpA1 LYS 427 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1sjpA1 LYS 427 HG3 0.00 0.07 -0.08 -0.04 1.46 1.41 1sjpA1 LYS 427 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1sjpA1 LYS 427 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1sjpA1 LYS 427 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1sjpA1 LYS 427 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1sjpA1 LEU 428 H 0.00 0.31 0.19 -0.55 8.37 8.32 1sjpA1 LEU 428 HA 0.00 0.14 0.84 -0.75 4.35 4.58 1sjpA1 LEU 428 HB2 0.00 0.05 -0.12 -0.04 1.64 1.53 1sjpA1 LEU 428 HB3 0.00 -0.20 -0.54 -0.04 1.64 0.86 1sjpA1 LEU 428 HG 0.00 0.01 -0.68 -0.04 1.64 0.93 1sjpA1 LEU 428 HD13 0.00 0.08 -0.09 -0.04 0.93 0.88 1sjpA1 LEU 428 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1sjpA1 GLU 429 H 0.00 0.19 0.12 -0.55 8.60 8.36 1sjpA1 GLU 429 HA 0.00 0.23 0.92 -0.75 4.29 4.69 1sjpA1 GLU 429 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1sjpA1 GLU 429 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1sjpA1 GLU 429 HG2 0.00 0.03 -0.05 -0.04 2.34 2.27 1sjpA1 GLU 429 HG3 0.00 0.11 -0.26 -0.04 2.34 2.15 1sjpA1 GLY 430 H 0.00 0.24 0.15 -0.55 8.43 8.28 1sjpA1 GLY 430 HA2 0.00 0.14 0.36 -0.51 4.01 4.00 1sjpA1 GLY 430 HA3 0.00 0.04 0.39 -0.51 4.01 3.94 1sjpA1 ASP 431 H 0.00 0.19 0.22 -0.55 8.40 8.27 1sjpA1 ASP 431 HA 0.01 0.10 0.46 -0.75 4.63 4.44 1sjpA1 ASP 431 HB2 0.01 0.04 -0.19 -0.04 2.71 2.53 1sjpA1 ASP 431 HB3 0.01 0.06 -0.20 -0.04 2.70 2.53 1sjpA1 GLU 432 H 0.00 0.31 -0.10 -0.55 8.60 8.27 1sjpA1 GLU 432 HA 0.01 0.08 0.61 -0.75 4.29 4.22 1sjpA1 GLU 432 HB2 0.00 0.18 0.14 -0.04 2.09 2.38 1sjpA1 GLU 432 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1sjpA1 GLU 432 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1sjpA1 GLU 432 HG3 0.00 0.00 -0.07 -0.04 2.34 2.24 1sjpA1 ALA 433 H 0.00 0.22 -0.78 -0.55 8.40 7.30 1sjpA1 ALA 433 HA 0.00 0.16 0.37 -0.75 4.34 4.12 1sjpA1 ALA 433 HB3 0.00 0.08 -0.22 -0.04 1.41 1.23 1sjpA1 THR 434 H 0.00 0.23 -0.18 -0.55 8.28 7.78 1sjpA1 THR 434 HA 0.00 0.10 0.39 -0.75 4.39 4.13 1sjpA1 THR 434 HB 0.01 0.02 0.08 -0.04 4.32 4.39 1sjpA1 THR 434 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1sjpA1 GLY 435 H 0.01 0.64 -0.12 -0.55 8.43 8.41 1sjpA1 GLY 435 HA2 0.01 0.02 0.41 -0.51 4.01 3.93 1sjpA1 GLY 435 HA3 0.01 0.13 0.28 -0.51 4.01 3.91 1sjpA1 ALA 436 H 0.00 0.31 -0.56 -0.55 8.40 7.61 1sjpA1 ALA 436 HA 0.00 0.05 0.57 -0.75 4.34 4.21 1sjpA1 ALA 436 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1sjpA1 ASN 437 H 0.00 0.30 -0.41 -0.55 8.53 7.88 1sjpA1 ASN 437 HA 0.00 0.08 0.68 -0.75 4.76 4.77 1sjpA1 ASN 437 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 1sjpA1 ASN 437 HB3 0.00 -0.06 0.02 -0.04 2.79 2.71 1sjpA1 ASN 437 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 1sjpA1 ASN 437 HD22 0.00 0.49 -0.06 -0.04 7.74 8.13 1sjpA1 ILE 438 H 0.00 0.47 -0.18 -0.55 8.25 7.98 1sjpA1 ILE 438 HA -0.00 0.06 0.58 -0.75 4.18 4.06 1sjpA1 ILE 438 HB 0.00 0.18 0.14 -0.04 1.89 2.17 1sjpA1 ILE 438 HG12 0.00 -0.07 -0.06 -0.04 1.49 1.32 1sjpA1 ILE 438 HG13 0.00 0.28 -0.02 -0.04 1.21 1.43 1sjpA1 ILE 438 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 1sjpA1 ILE 438 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1sjpA1 VAL 439 H 0.00 0.30 -0.31 -0.55 8.24 7.68 1sjpA1 VAL 439 HA -0.00 0.01 0.38 -0.75 4.13 3.76 1sjpA1 VAL 439 HB 0.00 0.21 0.12 -0.04 2.12 2.42 1sjpA1 VAL 439 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.77 1sjpA1 VAL 439 HG23 0.00 0.07 0.11 -0.04 0.95 1.08 1sjpA1 LYS 440 H -0.00 0.35 -0.21 -0.55 8.42 8.01 1sjpA1 LYS 440 HA 0.00 0.03 0.35 -0.75 4.32 3.95 1sjpA1 LYS 440 HB2 -0.00 0.12 0.08 -0.04 1.87 2.02 1sjpA1 LYS 440 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 1sjpA1 LYS 440 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1sjpA1 LYS 440 HG3 0.00 0.29 0.21 -0.04 1.46 1.92 1sjpA1 LYS 440 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1sjpA1 LYS 440 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.58 1sjpA1 LYS 440 HE2 0.00 -0.01 -0.15 -0.04 2.99 2.79 1sjpA1 LYS 440 HE3 0.00 -0.01 -0.17 -0.04 2.99 2.77 1sjpA1 VAL 441 H -0.00 0.22 -0.73 -0.55 8.24 7.18 1sjpA1 VAL 441 HA -0.00 0.08 0.58 -0.75 4.13 4.03 1sjpA1 VAL 441 HB -0.01 0.14 0.14 -0.04 2.12 2.36 1sjpA1 VAL 441 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1sjpA1 VAL 441 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 1sjpA1 ALA 442 H -0.01 0.78 0.12 -0.55 8.40 8.75 1sjpA1 ALA 442 HA -0.01 -0.04 0.37 -0.75 4.34 3.90 1sjpA1 ALA 442 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1sjpA1 LEU 443 H -0.00 0.59 -0.50 -0.55 8.37 7.92 1sjpA1 LEU 443 HA -0.00 -0.06 0.27 -0.75 4.35 3.80 1sjpA1 LEU 443 HB2 0.00 0.12 0.04 -0.04 1.64 1.76 1sjpA1 LEU 443 HB3 0.00 0.37 0.02 -0.04 1.64 1.99 1sjpA1 LEU 443 HG -0.00 0.19 -0.05 -0.04 1.64 1.74 1sjpA1 LEU 443 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1sjpA1 LEU 443 HD23 0.00 -0.05 -0.03 -0.04 0.89 0.76 1sjpA1 GLU 444 H -0.00 0.57 -0.36 -0.55 8.60 8.26 1sjpA1 GLU 444 HA 0.01 0.07 0.71 -0.75 4.29 4.32 1sjpA1 GLU 444 HB2 0.01 -0.10 0.16 -0.04 2.09 2.12 1sjpA1 GLU 444 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1sjpA1 GLU 444 HG2 -0.00 0.37 0.17 -0.04 2.34 2.84 1sjpA1 GLU 444 HG3 -0.00 -0.08 -0.13 -0.04 2.34 2.09 1sjpA1 ALA 445 H -0.00 0.56 -0.37 -0.55 8.40 8.03 1sjpA1 ALA 445 HA -0.01 0.00 0.37 -0.75 4.34 3.95 1sjpA1 ALA 445 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1sjpA1 PRO 446 HA 0.00 0.03 0.35 -0.51 4.44 4.31 1sjpA1 PRO 446 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 1sjpA1 PRO 446 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1sjpA1 PRO 446 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1sjpA1 PRO 446 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1sjpA1 PRO 446 HD2 0.00 0.27 -0.17 -0.04 3.68 3.74 1sjpA1 PRO 446 HD3 -0.01 0.22 0.09 -0.04 3.65 3.91 1sjpA1 LEU 447 H 0.01 0.23 -0.24 -0.55 8.37 7.82 1sjpA1 LEU 447 HA 0.02 0.04 0.48 -0.75 4.35 4.13 1sjpA1 LEU 447 HB2 0.02 0.52 0.27 -0.04 1.64 2.40 1sjpA1 LEU 447 HB3 0.02 0.03 0.13 -0.04 1.64 1.78 1sjpA1 LEU 447 HG 0.04 -0.09 -0.29 -0.04 1.64 1.26 1sjpA1 LEU 447 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1sjpA1 LEU 447 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 1sjpA1 LYS 448 H 0.02 0.60 -0.05 -0.55 8.42 8.43 1sjpA1 LYS 448 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 1sjpA1 LYS 448 HB2 0.00 0.23 0.20 -0.04 1.87 2.27 1sjpA1 LYS 448 HB3 0.00 -0.10 -0.02 -0.04 1.79 1.64 1sjpA1 LYS 448 HG2 0.02 -0.16 -0.16 -0.04 1.46 1.12 1sjpA1 LYS 448 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1sjpA1 LYS 448 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 1sjpA1 LYS 448 HD3 0.00 0.13 -0.18 -0.04 1.68 1.59 1sjpA1 LYS 448 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.88 1sjpA1 LYS 448 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1sjpA1 GLN 449 H 0.02 0.61 -0.31 -0.55 8.47 8.24 1sjpA1 GLN 449 HA 0.06 0.00 0.49 -0.75 4.36 4.16 1sjpA1 GLN 449 HB2 0.00 -0.01 0.00 -0.04 2.15 2.11 1sjpA1 GLN 449 HB3 0.02 0.15 0.11 -0.04 2.02 2.25 1sjpA1 GLN 449 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 1sjpA1 GLN 449 HG3 0.04 0.01 -0.30 -0.04 2.39 2.11 1sjpA1 GLN 449 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 1sjpA1 GLN 449 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1sjpA1 ILE 450 H 0.03 0.56 0.02 -0.55 8.25 8.32 1sjpA1 ILE 450 HA 0.03 0.01 0.40 -0.75 4.18 3.87 1sjpA1 ILE 450 HB 0.01 0.12 0.15 -0.04 1.89 2.14 1sjpA1 ILE 450 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 1sjpA1 ILE 450 HG13 0.01 0.24 0.07 -0.04 1.21 1.50 1sjpA1 ILE 450 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1sjpA1 ILE 450 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 1sjpA1 ALA 451 H 0.05 0.75 -0.16 -0.55 8.40 8.49 1sjpA1 ALA 451 HA 0.03 -0.05 0.29 -0.75 4.34 3.85 1sjpA1 ALA 451 HB3 0.07 0.04 0.01 -0.04 1.41 1.48 1sjpA1 PHE 452 H 0.20 0.39 -0.24 -0.55 8.34 8.14 1sjpA1 PHE 452 HA 0.00 0.13 0.49 -0.75 4.62 4.48 1sjpA1 PHE 452 HB2 0.00 0.02 0.20 -0.04 3.15 3.33 1sjpA1 PHE 452 HB3 -0.00 0.12 0.21 -0.04 3.06 3.34 1sjpA1 PHE 452 HD2 -0.00 0.02 -0.00 -0.04 7.28 7.26 1sjpA1 PHE 452 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.29 1sjpA1 PHE 452 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1sjpA1 ASN 453 H 0.11 0.52 -0.06 -0.55 8.53 8.55 1sjpA1 ASN 453 HA -0.14 0.01 0.37 -0.75 4.76 4.25 1sjpA1 ASN 453 HB2 0.01 0.07 0.07 -0.04 2.88 2.99 1sjpA1 ASN 453 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 1sjpA1 ASN 453 HD21 0.19 -0.04 -0.00 -0.04 7.03 7.14 1sjpA1 ASN 453 HD22 0.15 -0.02 -0.03 -0.04 7.74 7.79 1sjpA1 SER 454 H -0.07 0.20 -1.10 -0.55 8.46 6.95 1sjpA1 SER 454 HA -0.06 0.15 0.86 -0.75 4.49 4.69 1sjpA1 SER 454 HB2 -0.03 0.04 -0.05 -0.04 3.95 3.87 1sjpA1 SER 454 HB3 -0.03 0.12 0.08 -0.04 3.93 4.06 1sjpA1 GLY 455 H -0.17 0.54 0.16 -0.55 8.43 8.41 1sjpA1 GLY 455 HA2 -0.19 0.00 0.34 -0.51 4.01 3.65 1sjpA1 GLY 455 HA3 -0.09 0.10 0.68 -0.51 4.01 4.18 1sjpA1 LEU 456 H -0.03 0.33 0.01 -0.55 8.37 8.13 1sjpA1 LEU 456 HA 0.01 0.12 0.78 -0.75 4.35 4.51 1sjpA1 LEU 456 HB2 0.03 0.10 -0.00 -0.04 1.64 1.72 1sjpA1 LEU 456 HB3 0.05 -0.07 -0.07 -0.04 1.64 1.51 1sjpA1 LEU 456 HG 0.03 0.01 -0.09 -0.04 1.64 1.55 1sjpA1 LEU 456 HD13 -0.02 -0.02 -0.36 -0.04 0.93 0.49 1sjpA1 LEU 456 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1sjpA1 GLU 457 H 0.04 0.12 0.09 -0.55 8.60 8.31 1sjpA1 GLU 457 HA 0.10 0.17 0.44 -0.75 4.29 4.25 1sjpA1 GLU 457 HB2 0.04 0.08 0.14 -0.04 2.09 2.32 1sjpA1 GLU 457 HB3 0.05 -0.14 0.15 -0.04 1.99 2.00 1sjpA1 GLU 457 HG2 0.07 0.10 0.05 -0.04 2.34 2.51 1sjpA1 GLU 457 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 1sjpA1 PRO 458 HA 0.08 0.08 0.30 -0.51 4.44 4.39 1sjpA1 PRO 458 HB2 0.03 -0.10 0.14 -0.04 2.28 2.31 1sjpA1 PRO 458 HB3 0.05 0.12 0.13 -0.04 2.02 2.28 1sjpA1 PRO 458 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 1sjpA1 PRO 458 HG3 0.25 0.12 0.17 -0.04 2.03 2.53 1sjpA1 PRO 458 HD2 0.13 0.02 0.20 -0.04 3.68 3.99 1sjpA1 PRO 458 HD3 0.25 0.35 0.30 -0.04 3.65 4.51 1sjpA1 GLY 459 H 0.04 0.14 -0.10 -0.55 8.43 7.96 1sjpA1 GLY 459 HA2 0.02 0.08 0.34 -0.51 4.01 3.95 1sjpA1 GLY 459 HA3 0.02 0.06 0.27 -0.51 4.01 3.85 1sjpA1 VAL 460 H 0.04 0.10 -0.22 -0.55 8.24 7.61 1sjpA1 VAL 460 HA 0.02 0.03 0.30 -0.75 4.13 3.73 1sjpA1 VAL 460 HB 0.05 0.11 0.12 -0.04 2.12 2.36 1sjpA1 VAL 460 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 1sjpA1 VAL 460 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 1sjpA1 VAL 461 H 0.07 0.44 -0.15 -0.55 8.24 8.05 1sjpA1 VAL 461 HA 0.13 -0.02 0.37 -0.75 4.13 3.86 1sjpA1 VAL 461 HB 0.09 0.14 0.00 -0.04 2.12 2.31 1sjpA1 VAL 461 HG13 0.18 -0.01 -0.05 -0.04 0.97 1.05 1sjpA1 VAL 461 HG23 0.12 0.03 -0.07 -0.04 0.95 0.99 1sjpA1 ALA 462 H 0.05 0.56 -0.14 -0.55 8.40 8.32 1sjpA1 ALA 462 HA 0.05 -0.02 0.45 -0.75 4.34 4.06 1sjpA1 ALA 462 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1sjpA1 GLU 463 H 0.03 0.51 -0.16 -0.55 8.60 8.43 1sjpA1 GLU 463 HA 0.01 0.05 0.52 -0.75 4.29 4.12 1sjpA1 GLU 463 HB2 0.01 0.16 0.17 -0.04 2.09 2.39 1sjpA1 GLU 463 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1sjpA1 GLU 463 HG2 0.01 0.01 -0.02 -0.04 2.34 2.31 1sjpA1 GLU 463 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 1sjpA1 LYS 464 H 0.02 0.46 0.05 -0.55 8.42 8.39 1sjpA1 LYS 464 HA -0.05 0.03 0.38 -0.75 4.32 3.93 1sjpA1 LYS 464 HB2 -0.08 0.01 0.09 -0.04 1.87 1.86 1sjpA1 LYS 464 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1sjpA1 LYS 464 HG2 -0.44 -0.02 -0.19 -0.04 1.46 0.78 1sjpA1 LYS 464 HG3 -0.22 0.01 -0.01 -0.04 1.46 1.20 1sjpA1 LYS 464 HD2 -0.27 -0.00 -0.03 -0.04 1.69 1.35 1sjpA1 LYS 464 HD3 -0.85 -0.03 -0.04 -0.04 1.68 0.71 1sjpA1 LYS 464 HE2 -0.83 -0.01 -0.06 -0.04 2.99 2.05 1sjpA1 LYS 464 HE3 -0.31 0.01 -0.03 -0.04 2.99 2.62 1sjpA1 VAL 465 H 0.08 0.62 -0.09 -0.55 8.24 8.31 1sjpA1 VAL 465 HA 0.11 0.02 0.41 -0.75 4.13 3.92 1sjpA1 VAL 465 HB 0.07 0.09 0.15 -0.04 2.12 2.39 1sjpA1 VAL 465 HG13 0.07 0.04 0.06 -0.04 0.97 1.10 1sjpA1 VAL 465 HG23 0.19 0.01 0.11 -0.04 0.95 1.22 1sjpA1 ARG 466 H 0.03 0.37 -0.22 -0.55 8.46 8.09 1sjpA1 ARG 466 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1sjpA1 ARG 466 HB2 0.02 0.26 0.27 -0.04 1.90 2.41 1sjpA1 ARG 466 HB3 0.01 0.10 0.14 -0.04 1.80 2.00 1sjpA1 ARG 466 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1sjpA1 ARG 466 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1sjpA1 ARG 466 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1sjpA1 ARG 466 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1sjpA1 ASN 467 H 0.00 0.39 -0.36 -0.55 8.53 8.02 1sjpA1 ASN 467 HA -0.00 0.07 0.61 -0.75 4.76 4.68 1sjpA1 ASN 467 HB2 -0.02 0.05 0.06 -0.04 2.88 2.94 1sjpA1 ASN 467 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 1sjpA1 ASN 467 HD21 -0.01 -0.12 -0.04 -0.04 7.03 6.82 1sjpA1 ASN 467 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.59 1sjpA1 LEU 468 H 0.02 0.50 -0.40 -0.55 8.37 7.94 1sjpA1 LEU 468 HA 0.02 0.03 0.69 -0.75 4.35 4.33 1sjpA1 LEU 468 HB2 0.08 0.20 0.24 -0.04 1.64 2.11 1sjpA1 LEU 468 HB3 0.12 -0.03 0.03 -0.04 1.64 1.71 1sjpA1 LEU 468 HG 0.00 0.17 -0.13 -0.04 1.64 1.64 1sjpA1 LEU 468 HD13 0.21 -0.08 -0.24 -0.04 0.93 0.77 1sjpA1 LEU 468 HD23 0.09 -0.04 -0.09 -0.04 0.89 0.81 1sjpA1 PRO 469 HA -0.12 0.04 0.50 -0.51 4.44 4.35 1sjpA1 PRO 469 HB2 -1.10 -0.05 -0.06 -0.04 2.28 1.02 1sjpA1 PRO 469 HB3 -0.32 0.02 0.04 -0.04 2.02 1.72 1sjpA1 PRO 469 HG2 0.05 -0.01 0.04 -0.04 2.03 2.06 1sjpA1 PRO 469 HG3 -0.05 0.07 0.07 -0.04 2.03 2.07 1sjpA1 PRO 469 HD2 0.14 0.03 0.15 -0.04 3.68 3.96 1sjpA1 PRO 469 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 1sjpA1 ALA 470 H -0.11 0.11 0.16 -0.55 8.40 8.02 1sjpA1 ALA 470 HA -0.04 0.07 0.45 -0.75 4.34 4.07 1sjpA1 ALA 470 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 1sjpA1 GLY 471 H 0.01 0.21 0.24 -0.55 8.43 8.34 1sjpA1 GLY 471 HA2 0.06 -0.09 0.33 -0.51 4.01 3.80 1sjpA1 GLY 471 HA3 0.07 0.14 0.85 -0.51 4.01 4.56 1sjpA1 HIS 472 H 0.10 0.71 0.15 -0.55 8.41 8.82 1sjpA1 HIS 472 HA 0.03 0.16 1.13 -0.75 4.63 5.19 1sjpA1 HIS 472 HB2 0.04 0.15 0.08 -0.04 3.26 3.49 1sjpA1 HIS 472 HB3 0.06 -0.04 -0.06 -0.04 3.20 3.12 1sjpA1 HIS 472 HD2 0.02 -0.05 -0.75 -0.04 6.97 6.14 1sjpA1 HIS 472 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 1sjpA1 GLY 473 H 0.08 0.32 0.30 -0.55 8.43 8.59 1sjpA1 GLY 473 HA2 0.19 0.16 0.49 -0.51 4.01 4.34 1sjpA1 GLY 473 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 1sjpA1 LEU 474 H -0.04 0.21 0.08 -0.55 8.37 8.07 1sjpA1 LEU 474 HA -0.79 0.01 0.38 -0.75 4.35 3.20 1sjpA1 LEU 474 HB2 -0.54 0.03 0.03 -0.04 1.64 1.12 1sjpA1 LEU 474 HB3 -0.16 0.04 0.07 -0.04 1.64 1.54 1sjpA1 LEU 474 HG -0.22 -0.06 -0.50 -0.04 1.64 0.82 1sjpA1 LEU 474 HD13 -0.57 -0.02 -0.15 -0.04 0.93 0.15 1sjpA1 LEU 474 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 1sjpA1 ASN 475 H -0.26 0.16 -0.11 -0.55 8.53 7.77 1sjpA1 ASN 475 HA -0.08 0.15 0.65 -0.75 4.76 4.73 1sjpA1 ASN 475 HB2 -0.08 0.18 0.01 -0.04 2.88 2.95 1sjpA1 ASN 475 HB3 -0.09 -0.21 0.16 -0.04 2.79 2.61 1sjpA1 ASN 475 HD21 -0.03 0.14 -0.01 -0.04 7.03 7.09 1sjpA1 ASN 475 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 1sjpA1 ALA 476 H -0.06 0.28 0.05 -0.55 8.40 8.12 1sjpA1 ALA 476 HA -0.07 0.10 0.16 -0.75 4.34 3.78 1sjpA1 ALA 476 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1sjpA1 GLN 477 H -0.05 -0.12 -0.75 -0.55 8.47 7.01 1sjpA1 GLN 477 HA -0.03 0.22 0.73 -0.75 4.36 4.52 1sjpA1 GLN 477 HB2 -0.03 -0.08 0.05 -0.04 2.15 2.05 1sjpA1 GLN 477 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 1sjpA1 GLN 477 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 1sjpA1 GLN 477 HG3 -0.03 -0.13 -0.12 -0.04 2.39 2.07 1sjpA1 GLN 477 HE21 -0.01 0.07 -0.00 -0.04 6.97 6.99 1sjpA1 GLN 477 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1sjpA1 THR 478 H -0.05 -0.04 0.08 -0.55 8.28 7.72 1sjpA1 THR 478 HA -0.03 0.29 0.91 -0.75 4.39 4.81 1sjpA1 THR 478 HB -0.02 0.04 0.11 -0.04 4.32 4.40 1sjpA1 THR 478 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1sjpA1 GLY 479 H -0.08 0.74 0.19 -0.55 8.43 8.74 1sjpA1 GLY 479 HA2 -0.14 -0.02 0.18 -0.51 4.01 3.52 1sjpA1 GLY 479 HA3 -0.06 0.12 0.32 -0.51 4.01 3.89 1sjpA1 VAL 480 H -0.07 -0.00 -0.29 -0.55 8.24 7.32 1sjpA1 VAL 480 HA 0.03 0.19 0.63 -0.75 4.13 4.23 1sjpA1 VAL 480 HB -0.03 -0.09 0.09 -0.04 2.12 2.05 1sjpA1 VAL 480 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1sjpA1 VAL 480 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 1sjpA1 TYR 481 H 0.21 0.24 0.07 -0.55 8.29 8.26 1sjpA1 TYR 481 HA -0.01 0.12 0.26 -0.75 4.56 4.17 1sjpA1 TYR 481 HB2 0.00 0.00 0.07 -0.04 3.06 3.10 1sjpA1 TYR 481 HB3 0.01 0.05 -0.13 -0.04 2.98 2.87 1sjpA1 TYR 481 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 1sjpA1 TYR 481 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1sjpA1 GLU 482 H 0.01 0.33 0.32 -0.55 8.60 8.72 1sjpA1 GLU 482 HA -0.13 0.13 0.58 -0.75 4.29 4.12 1sjpA1 GLU 482 HB2 -0.10 -0.16 0.13 -0.04 2.09 1.92 1sjpA1 GLU 482 HB3 -0.04 0.21 -0.29 -0.04 1.99 1.83 1sjpA1 GLU 482 HG2 -0.05 0.09 -0.06 -0.04 2.34 2.29 1sjpA1 GLU 482 HG3 -0.06 -0.13 -0.41 -0.04 2.34 1.70 1sjpA1 ASP 483 H -0.21 0.21 0.08 -0.55 8.40 7.93 1sjpA1 ASP 483 HA -0.12 0.29 0.74 -0.75 4.63 4.78 1sjpA1 ASP 483 HB2 -0.34 0.09 0.07 -0.04 2.71 2.49 1sjpA1 ASP 483 HB3 -0.10 -0.00 0.22 -0.04 2.70 2.77 1sjpA1 LEU 484 H 0.01 0.42 0.22 -0.55 8.37 8.47 1sjpA1 LEU 484 HA -0.02 0.02 0.25 -0.75 4.35 3.85 1sjpA1 LEU 484 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1sjpA1 LEU 484 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1sjpA1 LEU 484 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1sjpA1 LEU 484 HD13 0.01 -0.00 -0.33 -0.04 0.93 0.57 1sjpA1 LEU 484 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.56 1sjpA1 LEU 485 H 0.04 0.23 -0.22 -0.55 8.37 7.87 1sjpA1 LEU 485 HA 0.01 0.06 0.36 -0.75 4.35 4.03 1sjpA1 LEU 485 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 1sjpA1 LEU 485 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 1sjpA1 LEU 485 HG 0.03 -0.08 0.06 -0.04 1.64 1.61 1sjpA1 LEU 485 HD13 0.05 0.03 0.06 -0.04 0.93 1.02 1sjpA1 LEU 485 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 1sjpA1 ALA 486 H 0.01 0.25 -0.11 -0.55 8.40 8.00 1sjpA1 ALA 486 HA 0.00 0.09 0.52 -0.75 4.34 4.19 1sjpA1 ALA 486 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1sjpA1 ALA 487 H -0.01 0.16 -0.52 -0.55 8.40 7.47 1sjpA1 ALA 487 HA -0.02 0.16 0.61 -0.75 4.34 4.34 1sjpA1 ALA 487 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 1sjpA1 GLY 488 H -0.00 0.27 -0.54 -0.55 8.43 7.61 1sjpA1 GLY 488 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1sjpA1 GLY 488 HA3 -0.01 0.07 0.46 -0.51 4.01 4.03 1sjpA1 VAL 489 H -0.01 0.70 -0.18 -0.55 8.24 8.21 1sjpA1 VAL 489 HA -0.01 0.19 0.81 -0.75 4.13 4.37 1sjpA1 VAL 489 HB -0.01 -0.05 0.14 -0.04 2.12 2.15 1sjpA1 VAL 489 HG13 -0.01 -0.05 -0.07 -0.04 0.97 0.80 1sjpA1 VAL 489 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.80 1sjpA1 ALA 490 H 0.00 0.33 -0.07 -0.55 8.40 8.11 1sjpA1 ALA 490 HA 0.01 0.09 0.94 -0.75 4.34 4.62 1sjpA1 ALA 490 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 1sjpA1 ASP 491 H 0.01 0.48 0.20 -0.55 8.40 8.54 1sjpA1 ASP 491 HA 0.00 0.16 0.48 -0.75 4.63 4.52 1sjpA1 ASP 491 HB2 0.01 -0.02 -0.24 -0.04 2.71 2.41 1sjpA1 ASP 491 HB3 0.00 -0.01 -0.16 -0.04 2.70 2.49 1sjpA1 PRO 492 HA 0.00 0.22 0.70 -0.51 4.44 4.85 1sjpA1 PRO 492 HB2 0.00 -0.19 0.16 -0.04 2.28 2.21 1sjpA1 PRO 492 HB3 0.00 0.15 -0.07 -0.04 2.02 2.07 1sjpA1 PRO 492 HG2 0.00 0.09 0.13 -0.04 2.03 2.21 1sjpA1 PRO 492 HG3 0.00 0.11 0.07 -0.04 2.03 2.16 1sjpA1 PRO 492 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1sjpA1 PRO 492 HD3 0.00 0.18 0.12 -0.04 3.65 3.91 1sjpA1 VAL 493 H 0.00 0.46 0.15 -0.55 8.24 8.30 1sjpA1 VAL 493 HA 0.00 -0.04 0.20 -0.75 4.13 3.53 1sjpA1 VAL 493 HB 0.00 0.08 -0.21 -0.04 2.12 1.95 1sjpA1 VAL 493 HG13 0.00 0.06 -0.30 -0.04 0.97 0.70 1sjpA1 VAL 493 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1sjpA1 LYS 494 H 0.00 0.15 -0.66 -0.55 8.42 7.35 1sjpA1 LYS 494 HA 0.00 0.07 0.35 -0.75 4.32 3.99 1sjpA1 LYS 494 HB2 0.00 0.11 0.04 -0.04 1.87 1.98 1sjpA1 LYS 494 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 1sjpA1 LYS 494 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.20 1sjpA1 LYS 494 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 1sjpA1 LYS 494 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 1sjpA1 LYS 494 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1sjpA1 LYS 494 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1sjpA1 LYS 494 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1sjpA1 VAL 495 H 0.00 0.48 -0.10 -0.55 8.24 8.08 1sjpA1 VAL 495 HA 0.00 0.07 0.39 -0.75 4.13 3.84 1sjpA1 VAL 495 HB 0.00 0.05 0.06 -0.04 2.12 2.20 1sjpA1 VAL 495 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1sjpA1 VAL 495 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 1sjpA1 THR 496 H 0.00 0.34 -0.26 -0.55 8.28 7.81 1sjpA1 THR 496 HA 0.00 0.01 0.39 -0.75 4.39 4.04 1sjpA1 THR 496 HB 0.00 0.10 0.01 -0.04 4.32 4.39 1sjpA1 THR 496 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 1sjpA1 ARG 497 H 0.00 0.93 -0.02 -0.55 8.46 8.82 1sjpA1 ARG 497 HA 0.00 -0.00 0.33 -0.75 4.34 3.92 1sjpA1 ARG 497 HB2 0.00 -0.03 0.08 -0.04 1.90 1.92 1sjpA1 ARG 497 HB3 0.00 0.25 0.12 -0.04 1.80 2.14 1sjpA1 ARG 497 HG2 0.00 0.13 0.08 -0.04 1.67 1.84 1sjpA1 ARG 497 HG3 0.00 -0.09 -0.39 -0.04 1.67 1.16 1sjpA1 ARG 497 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1sjpA1 ARG 497 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1sjpA1 SER 498 H 0.00 0.50 -0.32 -0.55 8.46 8.10 1sjpA1 SER 498 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 1sjpA1 SER 498 HB2 0.00 0.08 0.08 -0.04 3.95 4.07 1sjpA1 SER 498 HB3 0.01 -0.06 0.02 -0.04 3.93 3.85 1sjpA1 ALA 499 H 0.00 0.45 -0.29 -0.55 8.40 8.01 1sjpA1 ALA 499 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 1sjpA1 ALA 499 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1sjpA1 LEU 500 H 0.00 0.51 -0.20 -0.55 8.37 8.14 1sjpA1 LEU 500 HA 0.00 -0.00 0.43 -0.75 4.35 4.02 1sjpA1 LEU 500 HB2 0.00 0.10 0.11 -0.04 1.64 1.82 1sjpA1 LEU 500 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 1sjpA1 LEU 500 HG 0.00 -0.01 -0.02 -0.04 1.64 1.56 1sjpA1 LEU 500 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1sjpA1 LEU 500 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.73 1sjpA1 GLN 501 H 0.00 0.62 0.04 -0.55 8.47 8.58 1sjpA1 GLN 501 HA 0.01 -0.04 0.34 -0.75 4.36 3.91 1sjpA1 GLN 501 HB2 0.01 0.09 0.14 -0.04 2.15 2.34 1sjpA1 GLN 501 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1sjpA1 GLN 501 HG2 0.01 -0.07 -0.00 -0.04 2.40 2.29 1sjpA1 GLN 501 HG3 0.01 0.14 0.09 -0.04 2.39 2.59 1sjpA1 GLN 501 HE21 0.00 0.01 -0.07 -0.04 6.97 6.88 1sjpA1 GLN 501 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 1sjpA1 ASN 502 H 0.01 0.77 -0.26 -0.55 8.53 8.50 1sjpA1 ASN 502 HA 0.01 0.01 0.48 -0.75 4.76 4.52 1sjpA1 ASN 502 HB2 0.01 0.11 0.11 -0.04 2.88 3.06 1sjpA1 ASN 502 HB3 0.01 -0.07 0.01 -0.04 2.79 2.70 1sjpA1 ASN 502 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sjpA1 ASN 502 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 1sjpA1 ALA 503 H 0.00 0.57 -0.02 -0.55 8.40 8.41 1sjpA1 ALA 503 HA -0.00 -0.02 0.47 -0.75 4.34 4.04 1sjpA1 ALA 503 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1sjpA1 ALA 504 H 0.01 0.66 -0.20 -0.55 8.40 8.32 1sjpA1 ALA 504 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1sjpA1 ALA 504 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 1sjpA1 SER 505 H 0.02 0.36 -0.32 -0.55 8.46 7.98 1sjpA1 SER 505 HA 0.03 0.01 0.48 -0.75 4.49 4.26 1sjpA1 SER 505 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1sjpA1 SER 505 HB3 0.02 0.11 0.25 -0.04 3.93 4.28 1sjpA1 ILE 506 H 0.04 0.59 -0.09 -0.55 8.25 8.24 1sjpA1 ILE 506 HA 0.11 0.05 0.49 -0.75 4.18 4.08 1sjpA1 ILE 506 HB 0.03 0.08 0.13 -0.04 1.89 2.09 1sjpA1 ILE 506 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.44 1sjpA1 ILE 506 HG13 0.04 0.27 0.07 -0.04 1.21 1.55 1sjpA1 ILE 506 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 1sjpA1 ILE 506 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 1sjpA1 ALA 507 H 0.04 0.45 -0.23 -0.55 8.40 8.12 1sjpA1 ALA 507 HA 0.07 0.01 0.32 -0.75 4.34 3.98 1sjpA1 ALA 507 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1sjpA1 GLY 508 H 0.05 0.56 -0.22 -0.55 8.43 8.28 1sjpA1 GLY 508 HA2 0.05 -0.00 0.24 -0.51 4.01 3.79 1sjpA1 GLY 508 HA3 0.04 0.07 0.25 -0.51 4.01 3.86 1sjpA1 LEU 509 H 0.12 0.33 -1.10 -0.55 8.37 7.16 1sjpA1 LEU 509 HA 0.00 -0.00 0.66 -0.75 4.35 4.26 1sjpA1 LEU 509 HB2 0.05 0.12 0.11 -0.04 1.64 1.88 1sjpA1 LEU 509 HB3 0.10 0.19 0.19 -0.04 1.64 2.07 1sjpA1 LEU 509 HG -0.16 -0.12 -0.08 -0.04 1.64 1.24 1sjpA1 LEU 509 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 1sjpA1 LEU 509 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 1sjpA1 PHE 510 H 0.40 0.43 0.13 -0.55 8.34 8.75 1sjpA1 PHE 510 HA -0.00 0.00 0.39 -0.75 4.62 4.26 1sjpA1 PHE 510 HB2 -0.01 0.08 0.11 -0.04 3.15 3.30 1sjpA1 PHE 510 HB3 -0.02 -0.03 0.10 -0.04 3.06 3.08 1sjpA1 PHE 510 HD2 -0.02 0.15 0.04 -0.04 7.28 7.41 1sjpA1 PHE 510 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 1sjpA1 PHE 510 HZ -0.02 0.14 -0.32 -0.04 7.32 7.08 1sjpA1 LEU 511 H 0.10 0.17 -1.00 -0.55 8.37 7.09 1sjpA1 LEU 511 HA 0.07 0.16 0.76 -0.75 4.35 4.58 1sjpA1 LEU 511 HB2 0.05 0.02 -0.04 -0.04 1.64 1.62 1sjpA1 LEU 511 HB3 0.04 -0.11 0.11 -0.04 1.64 1.64 1sjpA1 LEU 511 HG 0.09 0.30 -0.21 -0.04 1.64 1.78 1sjpA1 LEU 511 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.76 1sjpA1 LEU 511 HD23 0.07 0.03 -0.20 -0.04 0.89 0.75 1sjpA1 THR 512 H 0.01 0.51 -0.24 -0.55 8.28 8.01 1sjpA1 THR 512 HA 0.01 0.05 0.75 -0.75 4.39 4.44 1sjpA1 THR 512 HB -0.01 -0.12 0.28 -0.04 4.32 4.44 1sjpA1 THR 512 HG23 -0.00 -0.04 -0.02 -0.04 1.22 1.11 1sjpA1 THR 513 H -0.04 0.21 0.23 -0.55 8.28 8.13 1sjpA1 THR 513 HA -0.04 -0.01 0.38 -0.75 4.39 3.97 1sjpA1 THR 513 HB -0.13 0.11 0.04 -0.04 4.32 4.31 1sjpA1 THR 513 HG23 -0.08 -0.05 -0.01 -0.04 1.22 1.04 1sjpA1 GLU 514 H -0.04 0.14 0.07 -0.55 8.60 8.23 1sjpA1 GLU 514 HA -0.03 0.29 0.69 -0.75 4.29 4.48 1sjpA1 GLU 514 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1sjpA1 GLU 514 HB3 -0.01 -0.00 0.06 -0.04 1.99 2.00 1sjpA1 GLU 514 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1sjpA1 GLU 514 HG3 -0.01 0.12 -0.23 -0.04 2.34 2.17