============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 19 1.000 29.644 41.387 58.309 -99.200 -91.000 PHE 23 1.000 22.991 37.852 62.205 -99.200 -91.000 TRP 44 1.040 14.524 44.475 38.031 -99.200 -91.000 TRP6 44 1.020 14.872 42.153 38.248 -99.200 -91.000 TYR 55 0.840 18.060 42.476 61.560 -99.200 -91.000 TYR 59 0.840 12.373 30.923 57.479 -99.200 -91.000 HIS 65 0.900 3.980 29.115 51.809 -99.200 -91.000 HIS 69 0.900 1.829 29.787 48.349 -99.200 -91.000 TYR 70 0.840 -1.329 33.465 52.828 -99.200 -91.000 PHE 93 1.000 -2.588 39.125 53.244 -99.200 -91.000 HIS 96 0.900 4.754 37.117 57.272 -99.200 -91.000 HIS 115 0.900 4.111 58.360 37.376 -99.200 -91.000 PHE 119 1.000 13.228 53.316 44.632 -99.200 -91.000 TYR 152 0.840 36.582 47.058 54.926 -99.200 -91.000 TYR 157 0.840 34.436 51.726 52.710 -99.200 -91.000 TRP 168 1.040 35.216 41.143 68.193 -99.200 -91.000 TRP6 168 1.020 37.481 40.415 67.950 -99.200 -91.000 PHE 180 1.000 43.780 51.347 62.444 -99.200 -91.000 TYR 194 0.840 27.148 42.601 74.748 -99.200 -91.000 PHE 208 1.000 37.839 52.050 75.301 -99.200 -91.000 HIS 225 0.900 17.514 48.218 73.546 -99.200 -91.000 TYR 270 0.840 14.219 51.311 49.748 -99.200 -91.000 HIS 277 0.900 14.503 61.897 56.874 -99.200 -91.000 HIS 283 0.900 9.283 62.742 68.178 -99.200 -91.000 TRP 288 1.040 23.184 55.289 61.905 -99.200 -91.000 TRP6 288 1.020 23.934 53.205 61.118 -99.200 -91.000 PHE 311 1.000 18.525 58.674 55.934 -99.200 -91.000 PHE 323 1.000 29.186 43.140 52.834 -99.200 -91.000 TYR 324 0.840 27.304 40.766 47.226 -99.200 -91.000 PHE 332 1.000 25.417 52.067 43.709 -99.200 -91.000 HIS 338 0.900 30.743 62.073 50.540 -99.200 -91.000 TRP 365 1.040 3.907 35.033 35.360 -99.200 -91.000 TRP6 365 1.020 4.794 37.212 35.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjbA1 MET 1 HA 0.02 -0.05 0.19 -0.75 4.52 3.92 1sjbA1 MET 1 HB2 0.03 0.17 0.04 -0.04 2.15 2.34 1sjbA1 MET 1 HB3 0.02 -0.05 -0.06 -0.04 2.03 1.90 1sjbA1 MET 1 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 1sjbA1 MET 1 HG3 0.05 0.02 0.04 -0.04 2.56 2.63 1sjbA1 MET 1 HE3 0.01 0.00 -0.16 -0.04 2.10 1.91 1sjbA1 LYS 2 H 0.01 0.16 0.11 -0.55 8.42 8.14 1sjbA1 LYS 2 HA 0.01 0.27 0.69 -0.75 4.32 4.54 1sjbA1 LYS 2 HB2 0.01 0.22 0.20 -0.04 1.87 2.25 1sjbA1 LYS 2 HB3 0.01 -0.11 -0.03 -0.04 1.79 1.63 1sjbA1 LYS 2 HG2 0.02 -0.16 -0.04 -0.04 1.46 1.23 1sjbA1 LYS 2 HG3 0.01 0.21 -0.39 -0.04 1.46 1.25 1sjbA1 LYS 2 HD2 0.02 0.08 -0.03 -0.04 1.69 1.71 1sjbA1 LYS 2 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1sjbA1 LYS 2 HE2 0.02 -0.08 0.00 -0.04 2.99 2.89 1sjbA1 LYS 2 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1sjbA1 LEU 3 H -0.00 0.33 0.06 -0.55 8.37 8.21 1sjbA1 LEU 3 HA -0.01 0.07 0.85 -0.75 4.35 4.51 1sjbA1 LEU 3 HB2 -0.03 -0.05 -0.05 -0.04 1.64 1.48 1sjbA1 LEU 3 HB3 -0.04 0.11 -0.03 -0.04 1.64 1.65 1sjbA1 LEU 3 HG -0.09 -0.00 -0.10 -0.04 1.64 1.40 1sjbA1 LEU 3 HD13 -0.05 0.02 0.06 -0.04 0.93 0.91 1sjbA1 LEU 3 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.62 1sjbA1 SER 4 H 0.02 0.72 0.53 -0.55 8.46 9.18 1sjbA1 SER 4 HA 0.07 0.16 0.81 -0.75 4.49 4.77 1sjbA1 SER 4 HB2 0.14 0.05 -0.09 -0.04 3.95 4.02 1sjbA1 SER 4 HB3 0.20 -0.10 -0.04 -0.04 3.93 3.95 1sjbA1 GLY 5 H -0.06 0.31 0.38 -0.55 8.43 8.52 1sjbA1 GLY 5 HA2 -0.49 0.23 0.51 -0.51 4.01 3.75 1sjbA1 GLY 5 HA3 -1.03 -0.03 0.43 -0.51 4.01 2.87 1sjbA1 VAL 6 H -1.27 0.51 0.32 -0.55 8.24 7.26 1sjbA1 VAL 6 HA -0.35 0.26 0.86 -0.75 4.13 4.15 1sjbA1 VAL 6 HB -0.35 0.01 0.01 -0.04 2.12 1.75 1sjbA1 VAL 6 HG13 -0.20 -0.02 -0.22 -0.04 0.97 0.48 1sjbA1 VAL 6 HG23 -0.24 0.01 -0.23 -0.04 0.95 0.44 1sjbA1 GLU 7 H -0.19 0.41 0.29 -0.55 8.60 8.55 1sjbA1 GLU 7 HA -0.01 0.39 1.15 -0.75 4.29 5.08 1sjbA1 GLU 7 HB2 0.30 0.02 -0.01 -0.04 2.09 2.37 1sjbA1 GLU 7 HB3 -0.03 -0.04 0.21 -0.04 1.99 2.09 1sjbA1 GLU 7 HG2 0.06 -0.03 -0.43 -0.04 2.34 1.90 1sjbA1 GLU 7 HG3 0.15 -0.01 -0.14 -0.04 2.34 2.30 1sjbA1 LEU 8 H -0.04 0.79 0.38 -0.55 8.37 8.95 1sjbA1 LEU 8 HA -0.03 0.25 1.06 -0.75 4.35 4.88 1sjbA1 LEU 8 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 1sjbA1 LEU 8 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1sjbA1 LEU 8 HG -0.07 -0.01 -0.07 -0.04 1.64 1.45 1sjbA1 LEU 8 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1sjbA1 LEU 8 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1sjbA1 ARG 9 H 0.05 0.47 0.34 -0.55 8.46 8.78 1sjbA1 ARG 9 HA 0.06 0.38 1.18 -0.75 4.34 5.20 1sjbA1 ARG 9 HB2 0.15 -0.07 0.08 -0.04 1.90 2.03 1sjbA1 ARG 9 HB3 0.10 0.01 -0.20 -0.04 1.80 1.66 1sjbA1 ARG 9 HG2 0.11 0.08 -0.05 -0.04 1.67 1.77 1sjbA1 ARG 9 HG3 0.16 -0.03 -0.17 -0.04 1.67 1.59 1sjbA1 ARG 9 HD2 0.37 -0.04 -0.12 -0.04 3.22 3.39 1sjbA1 ARG 9 HD3 0.15 -0.03 -0.15 -0.04 3.22 3.16 1sjbA1 ARG 10 H 0.04 0.72 0.47 -0.55 8.46 9.14 1sjbA1 ARG 10 HA 0.04 0.26 1.19 -0.75 4.34 5.08 1sjbA1 ARG 10 HB2 0.03 -0.12 0.17 -0.04 1.90 1.94 1sjbA1 ARG 10 HB3 0.03 0.07 0.10 -0.04 1.80 1.96 1sjbA1 ARG 10 HG2 0.03 0.01 -0.08 -0.04 1.67 1.58 1sjbA1 ARG 10 HG3 0.02 -0.02 -0.38 -0.04 1.67 1.26 1sjbA1 ARG 10 HD2 0.03 0.00 -0.08 -0.04 3.22 3.13 1sjbA1 ARG 10 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1sjbA1 VAL 11 H 0.03 0.54 0.34 -0.55 8.24 8.60 1sjbA1 VAL 11 HA 0.01 0.36 1.09 -0.75 4.13 4.83 1sjbA1 VAL 11 HB -0.00 -0.12 -0.01 -0.04 2.12 1.94 1sjbA1 VAL 11 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.73 1sjbA1 VAL 11 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 1sjbA1 GLN 12 H -0.01 0.91 0.34 -0.55 8.47 9.16 1sjbA1 GLN 12 HA 0.01 0.10 0.85 -0.75 4.36 4.57 1sjbA1 GLN 12 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 1sjbA1 GLN 12 HB3 0.01 0.02 -0.03 -0.04 2.02 1.99 1sjbA1 GLN 12 HG2 0.03 -0.06 -0.05 -0.04 2.40 2.28 1sjbA1 GLN 12 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.31 1sjbA1 GLN 12 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 1sjbA1 GLN 12 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 1sjbA1 MET 13 H 0.00 0.47 0.21 -0.55 8.47 8.61 1sjbA1 MET 13 HA -0.04 0.24 0.91 -0.75 4.52 4.88 1sjbA1 MET 13 HB2 -0.29 -0.03 0.07 -0.04 2.15 1.87 1sjbA1 MET 13 HB3 -0.42 0.08 0.03 -0.04 2.03 1.68 1sjbA1 MET 13 HG2 -0.19 0.12 0.07 -0.04 2.63 2.60 1sjbA1 MET 13 HG3 -0.14 -0.07 -0.45 -0.04 2.56 1.86 1sjbA1 MET 13 HE3 -0.73 0.03 0.06 -0.04 2.10 1.42 1sjbA1 PRO 14 HA 0.10 -0.01 0.72 -0.51 4.44 4.74 1sjbA1 PRO 14 HB2 0.09 0.07 -0.05 -0.04 2.28 2.35 1sjbA1 PRO 14 HB3 0.07 0.03 0.09 -0.04 2.02 2.16 1sjbA1 PRO 14 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 1sjbA1 PRO 14 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1sjbA1 PRO 14 HD2 0.02 0.11 0.27 -0.04 3.68 4.04 1sjbA1 PRO 14 HD3 0.02 0.19 -0.01 -0.04 3.65 3.81 1sjbA1 LEU 15 H 0.13 0.65 0.48 -0.55 8.37 9.08 1sjbA1 LEU 15 HA 0.20 0.18 0.72 -0.75 4.35 4.70 1sjbA1 LEU 15 HB2 0.13 0.43 0.04 -0.04 1.64 2.20 1sjbA1 LEU 15 HB3 0.14 -0.06 -0.26 -0.04 1.64 1.42 1sjbA1 LEU 15 HG 0.25 0.03 0.01 -0.04 1.64 1.89 1sjbA1 LEU 15 HD13 0.13 -0.02 -0.24 -0.04 0.93 0.76 1sjbA1 LEU 15 HD23 0.16 -0.05 -0.18 -0.04 0.89 0.78 1sjbA1 VAL 16 H 0.10 0.75 0.32 -0.55 8.24 8.87 1sjbA1 VAL 16 HA 0.06 -0.05 0.33 -0.75 4.13 3.72 1sjbA1 VAL 16 HB -0.01 0.06 0.06 -0.04 2.12 2.19 1sjbA1 VAL 16 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 1sjbA1 VAL 16 HG23 0.05 0.11 -0.36 -0.04 0.95 0.71 1sjbA1 ALA 17 H 0.07 0.17 -0.17 -0.55 8.40 7.91 1sjbA1 ALA 17 HA 0.05 0.12 0.67 -0.75 4.34 4.43 1sjbA1 ALA 17 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1sjbA1 PRO 18 HA 0.12 0.19 0.57 -0.51 4.44 4.82 1sjbA1 PRO 18 HB2 0.03 -0.03 -0.13 -0.04 2.28 2.11 1sjbA1 PRO 18 HB3 0.05 -0.08 -0.15 -0.04 2.02 1.80 1sjbA1 PRO 18 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 1sjbA1 PRO 18 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1sjbA1 PRO 18 HD2 0.05 0.08 0.21 -0.04 3.68 3.97 1sjbA1 PRO 18 HD3 0.05 0.21 0.14 -0.04 3.65 4.01 1sjbA1 PHE 19 H 0.21 0.99 0.50 -0.55 8.34 9.49 1sjbA1 PHE 19 HA 0.03 0.15 1.01 -0.75 4.62 5.06 1sjbA1 PHE 19 HB2 0.18 0.13 0.09 -0.04 3.15 3.51 1sjbA1 PHE 19 HB3 0.05 -0.09 0.17 -0.04 3.06 3.14 1sjbA1 PHE 19 HD2 0.03 0.02 -0.00 -0.04 7.28 7.29 1sjbA1 PHE 19 HE2 0.01 -0.06 -0.13 -0.04 7.38 7.16 1sjbA1 PHE 19 HZ 0.04 -0.02 -0.32 -0.04 7.32 6.98 1sjbA1 ARG 20 H -0.45 0.21 0.26 -0.55 8.46 7.93 1sjbA1 ARG 20 HA -0.32 0.38 1.41 -0.75 4.34 5.06 1sjbA1 ARG 20 HB2 -0.20 -0.05 -0.07 -0.04 1.90 1.54 1sjbA1 ARG 20 HB3 -0.31 0.11 0.25 -0.04 1.80 1.81 1sjbA1 ARG 20 HG2 -0.30 0.15 -0.35 -0.04 1.67 1.14 1sjbA1 ARG 20 HG3 -0.21 -0.10 -0.28 -0.04 1.67 1.04 1sjbA1 ARG 20 HD2 -0.20 -0.07 -0.15 -0.04 3.22 2.76 1sjbA1 ARG 20 HD3 -0.32 0.06 -0.19 -0.04 3.22 2.73 1sjbA1 THR 21 H -0.50 0.79 0.36 -0.55 8.28 8.38 1sjbA1 THR 21 HA -0.43 0.20 0.77 -0.75 4.39 4.17 1sjbA1 THR 21 HB -0.65 -0.04 0.19 -0.04 4.32 3.78 1sjbA1 THR 21 HG23 -0.57 0.03 -0.08 -0.04 1.22 0.56 1sjbA1 SER 22 H -0.23 0.19 0.16 -0.55 8.46 8.03 1sjbA1 SER 22 HA -0.11 0.15 0.57 -0.75 4.49 4.34 1sjbA1 SER 22 HB2 -0.03 -0.05 0.24 -0.04 3.95 4.07 1sjbA1 SER 22 HB3 -0.01 0.22 0.24 -0.04 3.93 4.34 1sjbA1 PHE 23 H -0.44 -0.07 -0.22 -0.55 8.34 7.05 1sjbA1 PHE 23 HA -0.02 0.25 0.80 -0.75 4.62 4.90 1sjbA1 PHE 23 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 1sjbA1 PHE 23 HB3 0.02 0.14 0.01 -0.04 3.06 3.19 1sjbA1 PHE 23 HD2 0.06 0.08 -0.18 -0.04 7.28 7.20 1sjbA1 PHE 23 HE2 0.13 -0.00 -0.06 -0.04 7.38 7.40 1sjbA1 PHE 23 HZ 0.07 0.01 -0.04 -0.04 7.32 7.31 1sjbA1 GLY 24 H -0.25 0.18 -0.35 -0.55 8.43 7.46 1sjbA1 GLY 24 HA2 -0.06 0.08 0.21 -0.51 4.01 3.73 1sjbA1 GLY 24 HA3 0.05 0.19 0.85 -0.51 4.01 4.59 1sjbA1 THR 25 H -0.02 0.18 0.17 -0.55 8.28 8.06 1sjbA1 THR 25 HA -0.10 0.42 1.09 -0.75 4.39 5.05 1sjbA1 THR 25 HB -0.03 -0.03 0.02 -0.04 4.32 4.24 1sjbA1 THR 25 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.80 1sjbA1 GLN 26 H 0.04 0.70 0.34 -0.55 8.47 9.00 1sjbA1 GLN 26 HA 0.07 0.11 1.13 -0.75 4.36 4.92 1sjbA1 GLN 26 HB2 0.13 -0.02 -0.08 -0.04 2.15 2.13 1sjbA1 GLN 26 HB3 0.16 0.07 0.20 -0.04 2.02 2.41 1sjbA1 GLN 26 HG2 0.12 -0.04 -0.46 -0.04 2.40 1.98 1sjbA1 GLN 26 HG3 0.10 0.04 0.10 -0.04 2.39 2.58 1sjbA1 GLN 26 HE21 0.07 -0.07 0.04 -0.04 6.97 6.97 1sjbA1 GLN 26 HE22 0.08 0.46 0.19 -0.04 7.69 8.39 1sjbA1 SER 27 H 0.07 0.09 0.27 -0.55 8.46 8.35 1sjbA1 SER 27 HA 0.09 0.17 0.86 -0.75 4.49 4.86 1sjbA1 SER 27 HB2 0.05 0.01 0.07 -0.04 3.95 4.04 1sjbA1 SER 27 HB3 0.05 0.09 0.10 -0.04 3.93 4.13 1sjbA1 VAL 28 H 0.08 0.02 0.24 -0.55 8.24 8.02 1sjbA1 VAL 28 HA 0.11 0.22 1.07 -0.75 4.13 4.77 1sjbA1 VAL 28 HB 0.06 -0.05 0.04 -0.04 2.12 2.12 1sjbA1 VAL 28 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 1sjbA1 VAL 28 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 1sjbA1 ARG 29 H 0.10 0.81 0.27 -0.55 8.46 9.09 1sjbA1 ARG 29 HA 0.07 0.13 1.11 -0.75 4.34 4.90 1sjbA1 ARG 29 HB2 0.21 0.07 -0.01 -0.04 1.90 2.13 1sjbA1 ARG 29 HB3 0.12 -0.08 0.07 -0.04 1.80 1.86 1sjbA1 ARG 29 HG2 0.05 -0.04 0.03 -0.04 1.67 1.66 1sjbA1 ARG 29 HG3 0.02 0.04 -0.06 -0.04 1.67 1.63 1sjbA1 ARG 29 HD2 0.03 0.25 -0.03 -0.04 3.22 3.43 1sjbA1 ARG 29 HD3 0.08 -0.14 -0.20 -0.04 3.22 2.91 1sjbA1 GLU 30 H 0.05 0.10 0.20 -0.55 8.60 8.40 1sjbA1 GLU 30 HA 0.03 0.29 1.01 -0.75 4.29 4.86 1sjbA1 GLU 30 HB2 0.05 -0.16 0.20 -0.04 2.09 2.14 1sjbA1 GLU 30 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 1sjbA1 GLU 30 HG2 0.03 0.11 0.05 -0.04 2.34 2.49 1sjbA1 GLU 30 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 1sjbA1 LEU 31 H 0.02 0.67 0.40 -0.55 8.37 8.92 1sjbA1 LEU 31 HA 0.03 0.33 1.05 -0.75 4.35 5.01 1sjbA1 LEU 31 HB2 0.02 -0.08 -0.18 -0.04 1.64 1.36 1sjbA1 LEU 31 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1sjbA1 LEU 31 HG -0.00 0.11 -0.19 -0.04 1.64 1.52 1sjbA1 LEU 31 HD13 -0.06 -0.04 -0.11 -0.04 0.93 0.69 1sjbA1 LEU 31 HD23 0.04 0.03 -0.24 -0.04 0.89 0.67 1sjbA1 LEU 32 H 0.04 0.27 0.24 -0.55 8.37 8.37 1sjbA1 LEU 32 HA 0.04 0.34 1.01 -0.75 4.35 4.99 1sjbA1 LEU 32 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1sjbA1 LEU 32 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 1sjbA1 LEU 32 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 1sjbA1 LEU 32 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1sjbA1 LEU 32 HD23 0.01 0.08 0.02 -0.04 0.89 0.96 1sjbA1 LEU 33 H 0.08 0.52 0.28 -0.55 8.37 8.70 1sjbA1 LEU 33 HA 0.13 0.24 1.27 -0.75 4.35 5.23 1sjbA1 LEU 33 HB2 0.23 -0.00 0.03 -0.04 1.64 1.86 1sjbA1 LEU 33 HB3 0.44 0.03 0.09 -0.04 1.64 2.16 1sjbA1 LEU 33 HG 0.08 -0.07 -0.31 -0.04 1.64 1.30 1sjbA1 LEU 33 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1sjbA1 LEU 33 HD23 0.13 -0.00 0.08 -0.04 0.89 1.05 1sjbA1 LEU 34 H 0.15 0.65 0.43 -0.55 8.37 9.06 1sjbA1 LEU 34 HA -0.08 0.38 1.12 -0.75 4.35 5.02 1sjbA1 LEU 34 HB2 -0.04 -0.09 -0.04 -0.04 1.64 1.42 1sjbA1 LEU 34 HB3 -0.11 0.03 -0.10 -0.04 1.64 1.42 1sjbA1 LEU 34 HG 0.02 -0.10 -0.64 -0.04 1.64 0.88 1sjbA1 LEU 34 HD13 -0.02 -0.02 -0.31 -0.04 0.93 0.54 1sjbA1 LEU 34 HD23 -0.05 0.06 -0.15 -0.04 0.89 0.71 1sjbA1 ARG 35 H -0.31 0.43 0.28 -0.55 8.46 8.31 1sjbA1 ARG 35 HA -1.09 0.48 1.20 -0.75 4.34 4.18 1sjbA1 ARG 35 HB2 -0.88 -0.02 0.09 -0.04 1.90 1.04 1sjbA1 ARG 35 HB3 -0.38 -0.08 0.25 -0.04 1.80 1.55 1sjbA1 ARG 35 HG2 -1.21 0.14 0.07 -0.04 1.67 0.64 1sjbA1 ARG 35 HG3 -2.70 -0.06 -0.00 -0.04 1.67 -1.13 1sjbA1 ARG 35 HD2 -0.16 0.03 -0.08 -0.04 3.22 2.98 1sjbA1 ARG 35 HD3 0.05 0.00 -0.04 -0.04 3.22 3.20 1sjbA1 ALA 36 H -0.32 0.41 0.19 -0.55 8.40 8.13 1sjbA1 ALA 36 HA -0.18 0.13 0.81 -0.75 4.34 4.35 1sjbA1 ALA 36 HB3 -0.10 0.01 -0.06 -0.04 1.41 1.23 1sjbA1 VAL 37 H -0.08 0.68 0.43 -0.55 8.24 8.72 1sjbA1 VAL 37 HA 0.02 0.20 1.08 -0.75 4.13 4.68 1sjbA1 VAL 37 HB 0.29 -0.02 0.04 -0.04 2.12 2.39 1sjbA1 VAL 37 HG13 0.20 0.00 -0.25 -0.04 0.97 0.88 1sjbA1 VAL 37 HG23 0.22 0.01 -0.19 -0.04 0.95 0.94 1sjbA1 THR 38 H 0.02 0.78 0.38 -0.55 8.28 8.92 1sjbA1 THR 38 HA 0.03 0.35 1.22 -0.75 4.39 5.23 1sjbA1 THR 38 HB 0.02 -0.07 0.16 -0.04 4.32 4.38 1sjbA1 THR 38 HG23 0.01 0.04 -0.16 -0.04 1.22 1.06 1sjbA1 PRO 39 HA 0.02 0.06 0.34 -0.51 4.44 4.35 1sjbA1 PRO 39 HB2 0.01 0.04 -0.01 -0.04 2.28 2.27 1sjbA1 PRO 39 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 1sjbA1 PRO 39 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1sjbA1 PRO 39 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 1sjbA1 PRO 39 HD2 0.02 -0.02 0.33 -0.04 3.68 3.97 1sjbA1 PRO 39 HD3 0.03 0.35 0.31 -0.04 3.65 4.30 1sjbA1 ALA 40 H 0.01 -0.06 -0.54 -0.55 8.40 7.27 1sjbA1 ALA 40 HA 0.00 0.07 0.47 -0.75 4.34 4.13 1sjbA1 ALA 40 HB3 0.00 -0.03 0.06 -0.04 1.41 1.39 1sjbA1 GLY 41 H 0.02 0.04 0.07 -0.55 8.43 8.02 1sjbA1 GLY 41 HA2 0.03 0.19 0.64 -0.51 4.01 4.35 1sjbA1 GLY 41 HA3 0.03 0.01 0.37 -0.51 4.01 3.91 1sjbA1 GLU 42 H 0.05 0.14 0.21 -0.55 8.60 8.45 1sjbA1 GLU 42 HA -0.03 0.38 1.20 -0.75 4.29 5.08 1sjbA1 GLU 42 HB2 0.04 -0.05 -0.02 -0.04 2.09 2.02 1sjbA1 GLU 42 HB3 -0.14 0.03 0.10 -0.04 1.99 1.94 1sjbA1 GLU 42 HG2 0.02 0.04 -0.10 -0.04 2.34 2.27 1sjbA1 GLU 42 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 1sjbA1 GLY 43 H -0.21 0.51 0.40 -0.55 8.43 8.59 1sjbA1 GLY 43 HA2 0.05 0.10 0.87 -0.51 4.01 4.52 1sjbA1 GLY 43 HA3 -0.03 0.29 0.47 -0.51 4.01 4.22 1sjbA1 TRP 44 H 0.19 0.16 0.27 -0.55 7.97 8.03 1sjbA1 TRP 44 HA 0.01 0.45 1.34 -0.75 4.62 5.67 1sjbA1 TRP 44 HB2 -0.03 -0.01 0.11 -0.04 3.23 3.26 1sjbA1 TRP 44 HB3 -0.02 -0.08 -0.02 -0.04 3.23 3.08 1sjbA1 TRP 44 HD1 -0.00 0.03 -0.13 -0.04 7.22 7.08 1sjbA1 TRP 44 HE1 0.01 0.04 -0.06 -0.04 10.20 10.16 1sjbA1 TRP 44 HE3 0.00 -0.05 0.00 -0.04 7.59 7.50 1sjbA1 TRP 44 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.41 1sjbA1 TRP 44 HZ3 0.01 -0.05 -0.14 -0.04 7.13 6.90 1sjbA1 TRP 44 HH2 0.02 0.00 -0.08 -0.04 7.19 7.09 1sjbA1 GLY 45 H 0.19 0.54 0.44 -0.55 8.43 9.06 1sjbA1 GLY 45 HA2 0.14 0.08 0.77 -0.51 4.01 4.49 1sjbA1 GLY 45 HA3 0.09 0.15 0.35 -0.51 4.01 4.10 1sjbA1 GLU 46 H 0.13 0.24 0.22 -0.55 8.60 8.65 1sjbA1 GLU 46 HA 0.10 0.31 1.05 -0.75 4.29 5.00 1sjbA1 GLU 46 HB2 0.09 -0.03 -0.10 -0.04 2.09 2.01 1sjbA1 GLU 46 HB3 0.09 -0.03 0.02 -0.04 1.99 2.03 1sjbA1 GLU 46 HG2 0.05 0.08 -0.20 -0.04 2.34 2.23 1sjbA1 GLU 46 HG3 0.06 0.11 0.05 -0.04 2.34 2.52 1sjbA1 CYS 47 H 0.06 0.54 0.32 -0.55 8.50 8.87 1sjbA1 CYS 47 HA 0.05 0.09 0.94 -0.75 4.58 4.91 1sjbA1 CYS 47 HB2 0.04 0.06 -0.07 -0.04 2.97 2.96 1sjbA1 CYS 47 HB3 0.03 0.03 0.17 -0.04 2.97 3.16 1sjbA1 VAL 48 H 0.02 0.12 0.09 -0.55 8.24 7.92 1sjbA1 VAL 48 HA -0.00 0.25 0.46 -0.75 4.13 4.09 1sjbA1 VAL 48 HB -0.07 0.07 0.10 -0.04 2.12 2.18 1sjbA1 VAL 48 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1sjbA1 VAL 48 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.80 1sjbA1 THR 49 H 0.02 -0.07 -0.52 -0.55 8.28 7.16 1sjbA1 THR 49 HA 0.03 0.07 0.38 -0.75 4.39 4.11 1sjbA1 THR 49 HB 0.06 -0.01 -0.33 -0.04 4.32 4.00 1sjbA1 THR 49 HG23 0.04 -0.03 -0.25 -0.04 1.22 0.94 1sjbA1 MET 50 H 0.06 0.18 0.19 -0.55 8.47 8.35 1sjbA1 MET 50 HA 0.05 0.42 0.97 -0.75 4.52 5.20 1sjbA1 MET 50 HB2 0.02 0.00 0.16 -0.04 2.15 2.29 1sjbA1 MET 50 HB3 0.06 -0.14 0.27 -0.04 2.03 2.18 1sjbA1 MET 50 HG2 0.03 0.13 -0.00 -0.04 2.63 2.75 1sjbA1 MET 50 HG3 0.01 0.07 -0.33 -0.04 2.56 2.26 1sjbA1 MET 50 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.98 1sjbA1 ALA 51 H 0.06 0.19 0.23 -0.55 8.40 8.34 1sjbA1 ALA 51 HA 0.09 -0.00 0.48 -0.75 4.34 4.16 1sjbA1 ALA 51 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1sjbA1 GLY 52 H 0.02 0.08 0.00 -0.55 8.43 7.99 1sjbA1 GLY 52 HA2 -0.17 0.18 0.78 -0.51 4.01 4.28 1sjbA1 GLY 52 HA3 -0.09 0.07 0.26 -0.51 4.01 3.75 1sjbA1 PRO 53 HA -0.00 0.23 0.57 -0.51 4.44 4.73 1sjbA1 PRO 53 HB2 -0.07 -0.01 0.17 -0.04 2.28 2.34 1sjbA1 PRO 53 HB3 0.06 0.12 -0.15 -0.04 2.02 2.02 1sjbA1 PRO 53 HG2 -0.23 0.04 0.09 -0.04 2.03 1.89 1sjbA1 PRO 53 HG3 -0.58 0.02 0.04 -0.04 2.03 1.47 1sjbA1 PRO 53 HD2 -0.28 0.13 0.13 -0.04 3.68 3.62 1sjbA1 PRO 53 HD3 -0.73 0.09 0.16 -0.04 3.65 3.12 1sjbA1 LEU 54 H -0.15 0.18 -0.02 -0.55 8.37 7.84 1sjbA1 LEU 54 HA -0.14 0.27 0.88 -0.75 4.35 4.60 1sjbA1 LEU 54 HB2 -0.41 -0.07 0.00 -0.04 1.64 1.13 1sjbA1 LEU 54 HB3 -0.16 0.08 0.02 -0.04 1.64 1.54 1sjbA1 LEU 54 HG -0.09 -0.19 -0.40 -0.04 1.64 0.93 1sjbA1 LEU 54 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 1sjbA1 LEU 54 HD23 -0.04 0.08 -0.14 -0.04 0.89 0.74 1sjbA1 TYR 55 H -0.31 0.02 0.16 -0.55 8.29 7.61 1sjbA1 TYR 55 HA -0.33 0.18 0.66 -0.75 4.56 4.32 1sjbA1 TYR 55 HB2 -0.45 0.03 0.09 -0.04 3.06 2.68 1sjbA1 TYR 55 HB3 -0.25 -0.04 0.16 -0.04 2.98 2.80 1sjbA1 TYR 55 HD2 0.06 -0.01 -0.05 -0.04 7.15 7.11 1sjbA1 TYR 55 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.73 1sjbA1 SER 56 H -0.02 0.10 0.07 -0.55 8.46 8.08 1sjbA1 SER 56 HA -0.15 0.22 0.58 -0.75 4.49 4.39 1sjbA1 SER 56 HB2 -0.05 -0.06 0.13 -0.04 3.95 3.93 1sjbA1 SER 56 HB3 -0.12 0.10 -0.13 -0.04 3.93 3.74 1sjbA1 SER 57 H -0.04 0.16 0.11 -0.55 8.46 8.14 1sjbA1 SER 57 HA 0.00 0.20 0.39 -0.75 4.49 4.34 1sjbA1 SER 57 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1sjbA1 SER 57 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 1sjbA1 GLU 58 H 0.04 -0.06 -0.45 -0.55 8.60 7.59 1sjbA1 GLU 58 HA 0.10 0.13 0.63 -0.75 4.29 4.40 1sjbA1 GLU 58 HB2 0.05 -0.02 -0.00 -0.04 2.09 2.08 1sjbA1 GLU 58 HB3 0.05 -0.00 -0.11 -0.04 1.99 1.88 1sjbA1 GLU 58 HG2 0.03 0.10 -0.03 -0.04 2.34 2.40 1sjbA1 GLU 58 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.22 1sjbA1 TYR 59 H -0.04 0.17 0.18 -0.55 8.29 8.05 1sjbA1 TYR 59 HA 0.01 0.20 0.60 -0.75 4.56 4.62 1sjbA1 TYR 59 HB2 0.01 0.30 -0.17 -0.04 3.06 3.16 1sjbA1 TYR 59 HB3 -0.00 0.04 -0.69 -0.04 2.98 2.29 1sjbA1 TYR 59 HD2 0.01 0.15 -0.03 -0.04 7.15 7.23 1sjbA1 TYR 59 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 1sjbA1 ASN 60 H 0.14 0.98 0.11 -0.55 8.53 9.22 1sjbA1 ASN 60 HA 0.01 -0.04 0.22 -0.75 4.76 4.20 1sjbA1 ASN 60 HB2 0.08 0.04 -0.02 -0.04 2.88 2.93 1sjbA1 ASN 60 HB3 0.04 0.02 -0.15 -0.04 2.79 2.66 1sjbA1 ASN 60 HD21 0.05 0.41 -0.12 -0.04 7.03 7.33 1sjbA1 ASN 60 HD22 0.06 -0.08 -0.27 -0.04 7.74 7.41 1sjbA1 ASP 61 H 0.07 0.26 -0.07 -0.55 8.40 8.11 1sjbA1 ASP 61 HA -0.01 0.09 0.35 -0.75 4.63 4.31 1sjbA1 ASP 61 HB2 0.15 0.04 0.09 -0.04 2.71 2.95 1sjbA1 ASP 61 HB3 0.04 0.05 0.02 -0.04 2.70 2.76 1sjbA1 GLY 62 H -0.85 0.14 -0.33 -0.55 8.43 6.84 1sjbA1 GLY 62 HA2 -0.29 0.10 0.40 -0.51 4.01 3.70 1sjbA1 GLY 62 HA3 -0.62 0.02 0.33 -0.51 4.01 3.23 1sjbA1 ALA 63 H -0.16 0.57 -0.09 -0.55 8.40 8.17 1sjbA1 ALA 63 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1sjbA1 ALA 63 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 1sjbA1 GLU 64 H -0.04 0.58 -0.13 -0.55 8.60 8.46 1sjbA1 GLU 64 HA -0.04 0.02 0.40 -0.75 4.29 3.91 1sjbA1 GLU 64 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1sjbA1 GLU 64 HB3 0.01 0.11 0.09 -0.04 1.99 2.15 1sjbA1 GLU 64 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.07 1sjbA1 GLU 64 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 1sjbA1 HIS 65 H 0.07 0.47 -0.21 -0.55 8.41 8.20 1sjbA1 HIS 65 HA 0.09 0.05 0.38 -0.75 4.63 4.39 1sjbA1 HIS 65 HB2 0.01 0.08 0.13 -0.04 3.26 3.44 1sjbA1 HIS 65 HB3 -0.01 0.08 0.12 -0.04 3.20 3.34 1sjbA1 HIS 65 HD2 0.13 -0.00 -0.21 -0.04 6.97 6.84 1sjbA1 HIS 65 HE1 -0.20 0.02 -0.01 -0.04 7.75 7.51 1sjbA1 VAL 66 H 0.02 0.47 -0.07 -0.55 8.24 8.12 1sjbA1 VAL 66 HA 0.15 0.10 0.50 -0.75 4.13 4.13 1sjbA1 VAL 66 HB -0.30 0.07 0.12 -0.04 2.12 1.97 1sjbA1 VAL 66 HG13 -0.18 -0.01 -0.00 -0.04 0.97 0.74 1sjbA1 VAL 66 HG23 -0.51 0.00 0.00 -0.04 0.95 0.40 1sjbA1 LEU 67 H -0.08 0.58 -0.27 -0.55 8.37 8.05 1sjbA1 LEU 67 HA -0.11 -0.06 0.39 -0.75 4.35 3.81 1sjbA1 LEU 67 HB2 -0.09 0.18 0.18 -0.04 1.64 1.87 1sjbA1 LEU 67 HB3 -0.12 -0.02 -0.05 -0.04 1.64 1.41 1sjbA1 LEU 67 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1sjbA1 LEU 67 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1sjbA1 LEU 67 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 1sjbA1 ARG 68 H -0.19 0.57 -0.10 -0.55 8.46 8.19 1sjbA1 ARG 68 HA -0.30 -0.01 0.30 -0.75 4.34 3.57 1sjbA1 ARG 68 HB2 -0.31 0.19 0.15 -0.04 1.90 1.90 1sjbA1 ARG 68 HB3 -0.81 0.01 0.12 -0.04 1.80 1.07 1sjbA1 ARG 68 HG2 -0.90 0.00 -0.14 -0.04 1.67 0.59 1sjbA1 ARG 68 HG3 -0.41 -0.02 -0.02 -0.04 1.67 1.18 1sjbA1 ARG 68 HD2 -0.20 -0.03 -0.05 -0.04 3.22 2.89 1sjbA1 ARG 68 HD3 -0.23 -0.02 -0.07 -0.04 3.22 2.86 1sjbA1 HIS 69 H -0.33 0.58 -0.04 -0.55 8.41 8.07 1sjbA1 HIS 69 HA -0.36 0.16 0.75 -0.75 4.63 4.44 1sjbA1 HIS 69 HB2 -0.50 0.06 0.05 -0.04 3.26 2.84 1sjbA1 HIS 69 HB3 -0.71 -0.03 0.06 -0.04 3.20 2.47 1sjbA1 HIS 69 HD2 -0.28 0.03 -0.00 -0.04 6.97 6.68 1sjbA1 HIS 69 HE1 -0.30 -0.04 -0.02 -0.04 7.75 7.35 1sjbA1 TYR 70 H -0.15 0.45 -0.14 -0.55 8.29 7.90 1sjbA1 TYR 70 HA -0.27 0.29 1.21 -0.75 4.56 5.03 1sjbA1 TYR 70 HB2 -0.63 -0.03 0.10 -0.04 3.06 2.46 1sjbA1 TYR 70 HB3 -1.45 -0.01 -0.00 -0.04 2.98 1.47 1sjbA1 TYR 70 HD2 -0.10 -0.01 -0.03 -0.04 7.15 6.97 1sjbA1 TYR 70 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.78 1sjbA1 LEU 71 H -0.19 0.55 0.27 -0.55 8.37 8.45 1sjbA1 LEU 71 HA -0.13 0.12 0.46 -0.75 4.35 4.05 1sjbA1 LEU 71 HB2 -0.10 -0.10 0.13 -0.04 1.64 1.52 1sjbA1 LEU 71 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.49 1sjbA1 LEU 71 HG -0.21 0.06 -0.10 -0.04 1.64 1.35 1sjbA1 LEU 71 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1sjbA1 LEU 71 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.69 1sjbA1 ILE 72 H -0.15 0.85 0.21 -0.55 8.25 8.61 1sjbA1 ILE 72 HA -0.11 -0.06 0.38 -0.75 4.18 3.64 1sjbA1 ILE 72 HB -0.21 0.23 0.05 -0.04 1.89 1.92 1sjbA1 ILE 72 HG12 -0.15 -0.07 -0.06 -0.04 1.49 1.17 1sjbA1 ILE 72 HG13 -0.14 -0.08 -0.06 -0.04 1.21 0.88 1sjbA1 ILE 72 HG23 -0.24 -0.02 -0.14 -0.04 0.93 0.49 1sjbA1 ILE 72 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 1sjbA1 PRO 73 HA -0.11 0.04 0.26 -0.51 4.44 4.12 1sjbA1 PRO 73 HB2 -0.08 0.06 -0.15 -0.04 2.28 2.06 1sjbA1 PRO 73 HB3 -0.11 -0.01 0.00 -0.04 2.02 1.86 1sjbA1 PRO 73 HG2 -0.20 0.16 -0.60 -0.04 2.03 1.35 1sjbA1 PRO 73 HG3 -0.21 0.18 -0.04 -0.04 2.03 1.91 1sjbA1 PRO 73 HD2 -0.17 -0.13 -1.03 -0.04 3.68 2.32 1sjbA1 PRO 73 HD3 -0.21 0.23 -0.05 -0.04 3.65 3.58 1sjbA1 ALA 74 H -0.03 0.42 -0.46 -0.55 8.40 7.79 1sjbA1 ALA 74 HA 0.07 -0.01 0.37 -0.75 4.34 4.01 1sjbA1 ALA 74 HB3 0.19 0.06 0.09 -0.04 1.41 1.71 1sjbA1 LEU 75 H -0.01 0.39 -0.22 -0.55 8.37 7.98 1sjbA1 LEU 75 HA 0.01 0.07 0.56 -0.75 4.35 4.23 1sjbA1 LEU 75 HB2 -0.05 0.12 0.12 -0.04 1.64 1.79 1sjbA1 LEU 75 HB3 -0.02 -0.07 -0.09 -0.04 1.64 1.41 1sjbA1 LEU 75 HG 0.00 0.20 -0.01 -0.04 1.64 1.79 1sjbA1 LEU 75 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.72 1sjbA1 LEU 75 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1sjbA1 LEU 76 H -0.06 0.47 -0.04 -0.55 8.37 8.20 1sjbA1 LEU 76 HA -0.04 0.00 0.33 -0.75 4.35 3.89 1sjbA1 LEU 76 HB2 -0.07 0.05 0.01 -0.04 1.64 1.60 1sjbA1 LEU 76 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.55 1sjbA1 LEU 76 HG -0.12 0.19 -0.01 -0.04 1.64 1.66 1sjbA1 LEU 76 HD13 -0.18 0.00 -0.24 -0.04 0.93 0.47 1sjbA1 LEU 76 HD23 -0.14 -0.02 -0.25 -0.04 0.89 0.44 1sjbA1 ALA 77 H -0.02 0.36 -0.43 -0.55 8.40 7.77 1sjbA1 ALA 77 HA -0.01 -0.01 0.35 -0.75 4.34 3.93 1sjbA1 ALA 77 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 1sjbA1 ALA 78 H 0.00 0.47 -0.53 -0.55 8.40 7.80 1sjbA1 ALA 78 HA 0.01 -0.08 0.59 -0.75 4.34 4.10 1sjbA1 ALA 78 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1sjbA1 GLU 79 H 0.00 0.00 0.18 -0.55 8.60 8.24 1sjbA1 GLU 79 HA 0.00 0.11 0.46 -0.75 4.29 4.12 1sjbA1 GLU 79 HB2 0.00 -0.03 0.22 -0.04 2.09 2.24 1sjbA1 GLU 79 HB3 0.01 -0.08 0.16 -0.04 1.99 2.03 1sjbA1 GLU 79 HG2 0.01 0.07 0.07 -0.04 2.34 2.45 1sjbA1 GLU 79 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1sjbA1 ASP 80 H 0.01 -0.02 0.11 -0.55 8.40 7.94 1sjbA1 ASP 80 HA 0.01 0.40 0.82 -0.75 4.63 5.11 1sjbA1 ASP 80 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 1sjbA1 ASP 80 HB3 0.01 -0.10 0.05 -0.04 2.70 2.61 1sjbA1 ILE 81 H 0.01 0.53 0.10 -0.55 8.25 8.34 1sjbA1 ILE 81 HA 0.01 0.06 0.78 -0.75 4.18 4.28 1sjbA1 ILE 81 HB 0.01 -0.00 -0.24 -0.04 1.89 1.62 1sjbA1 ILE 81 HG12 0.00 0.20 -0.14 -0.04 1.49 1.52 1sjbA1 ILE 81 HG13 -0.00 0.18 -0.36 -0.04 1.21 0.99 1sjbA1 ILE 81 HG23 0.00 -0.05 -0.35 -0.04 0.93 0.49 1sjbA1 ILE 81 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.70 1sjbA1 THR 82 H 0.01 0.23 0.04 -0.55 8.28 8.01 1sjbA1 THR 82 HA 0.01 0.29 0.93 -0.75 4.39 4.87 1sjbA1 THR 82 HB 0.00 -0.27 0.08 -0.04 4.32 4.09 1sjbA1 THR 82 HG23 -0.01 -0.12 -0.05 -0.04 1.22 0.99 1sjbA1 ALA 83 H 0.00 0.27 0.05 -0.55 8.40 8.18 1sjbA1 ALA 83 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1sjbA1 ALA 83 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1sjbA1 ALA 84 H -0.02 0.09 -0.33 -0.55 8.40 7.60 1sjbA1 ALA 84 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1sjbA1 ALA 84 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1sjbA1 LYS 85 H 0.00 0.09 -0.16 -0.55 8.42 7.79 1sjbA1 LYS 85 HA 0.00 0.04 0.41 -0.75 4.32 4.02 1sjbA1 LYS 85 HB2 0.01 -0.13 0.10 -0.04 1.87 1.80 1sjbA1 LYS 85 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1sjbA1 LYS 85 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1sjbA1 LYS 85 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 1sjbA1 LYS 85 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 1sjbA1 LYS 85 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1sjbA1 LYS 85 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1sjbA1 LYS 85 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 1sjbA1 VAL 86 H 0.01 0.55 -0.51 -0.55 8.24 7.74 1sjbA1 VAL 86 HA 0.02 0.05 0.40 -0.75 4.13 3.84 1sjbA1 VAL 86 HB 0.02 0.31 0.21 -0.04 2.12 2.61 1sjbA1 VAL 86 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 1sjbA1 VAL 86 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1sjbA1 THR 87 H 0.01 0.37 -0.14 -0.55 8.28 7.98 1sjbA1 THR 87 HA 0.03 0.03 0.36 -0.75 4.39 4.05 1sjbA1 THR 87 HB 0.01 0.16 0.18 -0.04 4.32 4.63 1sjbA1 THR 87 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1sjbA1 PRO 88 HA -0.01 0.02 0.39 -0.51 4.44 4.33 1sjbA1 PRO 88 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.33 1sjbA1 PRO 88 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.03 1sjbA1 PRO 88 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 1sjbA1 PRO 88 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 1sjbA1 PRO 88 HD2 0.01 -0.03 -0.28 -0.04 3.68 3.34 1sjbA1 PRO 88 HD3 0.01 0.10 0.17 -0.04 3.65 3.88 1sjbA1 LEU 89 H 0.01 0.56 -0.34 -0.55 8.37 8.06 1sjbA1 LEU 89 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 1sjbA1 LEU 89 HB2 0.03 0.09 0.20 -0.04 1.64 1.92 1sjbA1 LEU 89 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.53 1sjbA1 LEU 89 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1sjbA1 LEU 89 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.82 1sjbA1 LEU 89 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1sjbA1 LEU 90 H 0.05 0.58 -0.18 -0.55 8.37 8.28 1sjbA1 LEU 90 HA 0.22 0.17 0.92 -0.75 4.35 4.90 1sjbA1 LEU 90 HB2 0.13 0.03 0.03 -0.04 1.64 1.78 1sjbA1 LEU 90 HB3 0.31 -0.11 0.13 -0.04 1.64 1.94 1sjbA1 LEU 90 HG 0.09 0.11 -0.08 -0.04 1.64 1.73 1sjbA1 LEU 90 HD13 0.06 -0.05 -0.06 -0.04 0.93 0.83 1sjbA1 LEU 90 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.95 1sjbA1 ALA 91 H -0.02 0.41 -0.40 -0.55 8.40 7.85 1sjbA1 ALA 91 HA -0.00 0.06 0.35 -0.75 4.34 3.99 1sjbA1 ALA 91 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1sjbA1 LYS 92 H -0.27 0.18 -0.38 -0.55 8.42 7.39 1sjbA1 LYS 92 HA -0.21 0.02 0.28 -0.75 4.32 3.66 1sjbA1 LYS 92 HB2 -0.39 -0.05 0.05 -0.04 1.87 1.44 1sjbA1 LYS 92 HB3 -0.28 -0.01 0.06 -0.04 1.79 1.52 1sjbA1 LYS 92 HG2 -0.83 0.05 -0.02 -0.04 1.46 0.61 1sjbA1 LYS 92 HG3 -2.08 -0.02 -0.18 -0.04 1.46 -0.86 1sjbA1 LYS 92 HD2 -0.23 -0.03 0.01 -0.04 1.69 1.41 1sjbA1 LYS 92 HD3 -0.23 0.09 0.02 -0.04 1.68 1.52 1sjbA1 LYS 92 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1sjbA1 LYS 92 HE3 -0.26 -0.05 -0.04 -0.04 2.99 2.61 1sjbA1 PHE 93 H -0.39 0.39 -0.48 -0.55 8.34 7.30 1sjbA1 PHE 93 HA -0.04 0.01 0.72 -0.75 4.62 4.57 1sjbA1 PHE 93 HB2 0.00 0.06 0.02 -0.04 3.15 3.19 1sjbA1 PHE 93 HB3 -0.07 -0.07 -0.04 -0.04 3.06 2.84 1sjbA1 PHE 93 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.21 1sjbA1 PHE 93 HE2 0.09 0.04 -0.03 -0.04 7.38 7.44 1sjbA1 PHE 93 HZ 0.09 0.05 -0.01 -0.04 7.32 7.41 1sjbA1 LYS 94 H 0.10 0.08 0.15 -0.55 8.42 8.19 1sjbA1 LYS 94 HA 0.04 0.15 0.58 -0.75 4.32 4.35 1sjbA1 LYS 94 HB2 0.04 -0.05 0.08 -0.04 1.87 1.89 1sjbA1 LYS 94 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1sjbA1 LYS 94 HG2 0.00 0.14 0.04 -0.04 1.46 1.60 1sjbA1 LYS 94 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 1sjbA1 LYS 94 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 1sjbA1 LYS 94 HD3 -0.01 0.12 -0.06 -0.04 1.68 1.68 1sjbA1 LYS 94 HE2 -0.03 0.09 -0.01 -0.04 2.99 3.00 1sjbA1 LYS 94 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 1sjbA1 GLY 95 H 0.02 0.14 0.16 -0.55 8.43 8.20 1sjbA1 GLY 95 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 1sjbA1 GLY 95 HA3 -0.15 -0.01 0.48 -0.51 4.01 3.83 1sjbA1 HIS 96 H -0.39 0.09 0.14 -0.55 8.41 7.71 1sjbA1 HIS 96 HA 0.00 -0.12 0.29 -0.75 4.63 4.05 1sjbA1 HIS 96 HB2 0.01 0.27 -0.14 -0.04 3.26 3.36 1sjbA1 HIS 96 HB3 -0.01 -0.15 0.12 -0.04 3.20 3.12 1sjbA1 HIS 96 HD2 -0.03 -0.14 -0.04 -0.04 6.97 6.72 1sjbA1 HIS 96 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.70 1sjbA1 ARG 97 H -0.00 0.08 -0.25 -0.55 8.46 7.73 1sjbA1 ARG 97 HA 0.04 0.18 0.24 -0.75 4.34 4.04 1sjbA1 ARG 97 HB2 0.00 -0.13 0.07 -0.04 1.90 1.79 1sjbA1 ARG 97 HB3 0.01 0.12 -0.27 -0.04 1.80 1.61 1sjbA1 ARG 97 HG2 0.01 0.08 -0.10 -0.04 1.67 1.62 1sjbA1 ARG 97 HG3 -0.01 -0.15 -0.08 -0.04 1.67 1.39 1sjbA1 ARG 97 HD2 -0.02 -0.07 0.06 -0.04 3.22 3.16 1sjbA1 ARG 97 HD3 -0.01 0.14 -0.07 -0.04 3.22 3.24 1sjbA1 MET 98 H 0.03 0.05 -0.13 -0.55 8.47 7.87 1sjbA1 MET 98 HA 0.02 0.19 0.42 -0.75 4.52 4.40 1sjbA1 MET 98 HB2 0.04 -0.04 -0.05 -0.04 2.15 2.06 1sjbA1 MET 98 HB3 0.03 -0.13 -0.09 -0.04 2.03 1.79 1sjbA1 MET 98 HG2 0.03 0.04 -0.40 -0.04 2.63 2.25 1sjbA1 MET 98 HG3 0.04 0.01 -0.06 -0.04 2.56 2.51 1sjbA1 MET 98 HE3 0.07 0.02 -0.11 -0.04 2.10 2.04 1sjbA1 ALA 99 H 0.06 0.07 -0.31 -0.55 8.40 7.67 1sjbA1 ALA 99 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1sjbA1 ALA 99 HB3 0.04 0.07 0.07 -0.04 1.41 1.56 1sjbA1 LYS 100 H 0.06 0.77 0.00 -0.55 8.42 8.69 1sjbA1 LYS 100 HA 0.03 0.00 0.32 -0.75 4.32 3.92 1sjbA1 LYS 100 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 1sjbA1 LYS 100 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1sjbA1 LYS 100 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 1sjbA1 LYS 100 HG3 0.08 -0.05 -0.01 -0.04 1.46 1.44 1sjbA1 LYS 100 HD2 0.08 -0.05 -0.16 -0.04 1.69 1.52 1sjbA1 LYS 100 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 1sjbA1 LYS 100 HE2 0.20 -0.07 -0.01 -0.04 2.99 3.07 1sjbA1 LYS 100 HE3 0.17 0.06 -0.11 -0.04 2.99 3.06 1sjbA1 GLY 101 H 0.04 0.64 -0.34 -0.55 8.43 8.22 1sjbA1 GLY 101 HA2 0.05 0.10 -0.04 -0.51 4.01 3.61 1sjbA1 GLY 101 HA3 0.03 -0.02 0.18 -0.51 4.01 3.69 1sjbA1 ALA 102 H 0.05 0.55 -0.09 -0.55 8.40 8.36 1sjbA1 ALA 102 HA 0.11 0.01 0.47 -0.75 4.34 4.19 1sjbA1 ALA 102 HB3 0.05 0.01 -0.12 -0.04 1.41 1.30 1sjbA1 LEU 103 H 0.03 0.56 -0.18 -0.55 8.37 8.24 1sjbA1 LEU 103 HA 0.00 -0.01 0.31 -0.75 4.35 3.90 1sjbA1 LEU 103 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 1sjbA1 LEU 103 HB3 0.01 0.14 0.02 -0.04 1.64 1.77 1sjbA1 LEU 103 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 1sjbA1 LEU 103 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1sjbA1 LEU 103 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 1sjbA1 GLU 104 H 0.06 0.59 -0.19 -0.55 8.60 8.51 1sjbA1 GLU 104 HA 0.04 0.05 0.43 -0.75 4.29 4.06 1sjbA1 GLU 104 HB2 0.05 0.25 0.15 -0.04 2.09 2.51 1sjbA1 GLU 104 HB3 0.10 -0.02 0.16 -0.04 1.99 2.19 1sjbA1 GLU 104 HG2 0.05 -0.12 0.02 -0.04 2.34 2.25 1sjbA1 GLU 104 HG3 0.03 0.13 0.08 -0.04 2.34 2.54 1sjbA1 MET 105 H 0.15 0.53 -0.22 -0.55 8.47 8.38 1sjbA1 MET 105 HA 0.28 -0.07 0.44 -0.75 4.52 4.41 1sjbA1 MET 105 HB2 0.31 0.07 0.27 -0.04 2.15 2.76 1sjbA1 MET 105 HB3 0.17 0.16 0.36 -0.04 2.03 2.68 1sjbA1 MET 105 HG2 0.17 0.16 0.02 -0.04 2.63 2.93 1sjbA1 MET 105 HG3 0.24 -0.06 0.12 -0.04 2.56 2.82 1sjbA1 MET 105 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.97 1sjbA1 ALA 106 H 0.08 0.62 -0.13 -0.55 8.40 8.42 1sjbA1 ALA 106 HA 0.06 0.09 -0.15 -0.75 4.34 3.58 1sjbA1 ALA 106 HB3 -0.05 -0.02 -0.15 -0.04 1.41 1.16 1sjbA1 VAL 107 H 0.04 0.61 -0.26 -0.55 8.24 8.07 1sjbA1 VAL 107 HA 0.01 0.02 0.43 -0.75 4.13 3.84 1sjbA1 VAL 107 HB 0.03 0.04 0.18 -0.04 2.12 2.32 1sjbA1 VAL 107 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1sjbA1 VAL 107 HG23 -0.01 0.07 -0.04 -0.04 0.95 0.93 1sjbA1 LEU 108 H 0.07 0.87 0.11 -0.55 8.37 8.87 1sjbA1 LEU 108 HA 0.01 -0.08 0.42 -0.75 4.35 3.94 1sjbA1 LEU 108 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 1sjbA1 LEU 108 HB3 0.10 0.10 0.25 -0.04 1.64 2.05 1sjbA1 LEU 108 HG -0.46 0.01 -0.12 -0.04 1.64 1.02 1sjbA1 LEU 108 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.72 1sjbA1 LEU 108 HD23 -0.50 -0.02 -0.02 -0.04 0.89 0.31 1sjbA1 ASP 109 H 0.30 0.71 0.05 -0.55 8.40 8.91 1sjbA1 ASP 109 HA 0.43 -0.11 0.42 -0.75 4.63 4.61 1sjbA1 ASP 109 HB2 0.17 0.15 0.27 -0.04 2.71 3.26 1sjbA1 ASP 109 HB3 0.13 0.04 0.27 -0.04 2.70 3.09 1sjbA1 ALA 110 H 0.09 0.40 -0.28 -0.55 8.40 8.05 1sjbA1 ALA 110 HA 0.07 0.17 0.39 -0.75 4.34 4.21 1sjbA1 ALA 110 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 1sjbA1 GLU 111 H 0.07 0.52 0.11 -0.55 8.60 8.76 1sjbA1 GLU 111 HA 0.14 0.03 0.38 -0.75 4.29 4.08 1sjbA1 GLU 111 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 1sjbA1 GLU 111 HB3 0.04 0.09 0.19 -0.04 1.99 2.27 1sjbA1 GLU 111 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.21 1sjbA1 GLU 111 HG3 0.12 0.08 0.08 -0.04 2.34 2.58 1sjbA1 LEU 112 H 0.11 0.64 -0.18 -0.55 8.37 8.39 1sjbA1 LEU 112 HA 0.11 0.05 0.52 -0.75 4.35 4.28 1sjbA1 LEU 112 HB2 0.18 -0.04 0.16 -0.04 1.64 1.89 1sjbA1 LEU 112 HB3 0.12 0.40 0.06 -0.04 1.64 2.19 1sjbA1 LEU 112 HG -0.03 -0.02 -0.12 -0.04 1.64 1.43 1sjbA1 LEU 112 HD13 -0.05 -0.01 -0.31 -0.04 0.93 0.53 1sjbA1 LEU 112 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 1sjbA1 ARG 113 H 0.12 0.69 0.13 -0.55 8.46 8.84 1sjbA1 ARG 113 HA 0.08 -0.09 0.38 -0.75 4.34 3.95 1sjbA1 ARG 113 HB2 0.08 0.24 0.30 -0.04 1.90 2.49 1sjbA1 ARG 113 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 1sjbA1 ARG 113 HG2 0.07 -0.02 -0.12 -0.04 1.67 1.56 1sjbA1 ARG 113 HG3 0.10 -0.12 -0.17 -0.04 1.67 1.44 1sjbA1 ARG 113 HD2 0.11 0.09 0.05 -0.04 3.22 3.43 1sjbA1 ARG 113 HD3 0.09 -0.02 0.03 -0.04 3.22 3.28 1sjbA1 ALA 114 H 0.09 0.51 -0.48 -0.55 8.40 7.97 1sjbA1 ALA 114 HA -0.02 0.03 0.43 -0.75 4.34 4.02 1sjbA1 ALA 114 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1sjbA1 HIS 115 H 0.18 0.46 -0.13 -0.55 8.41 8.37 1sjbA1 HIS 115 HA 0.01 0.13 0.84 -0.75 4.63 4.87 1sjbA1 HIS 115 HB2 0.01 -0.02 0.13 -0.04 3.26 3.35 1sjbA1 HIS 115 HB3 0.01 -0.05 0.16 -0.04 3.20 3.28 1sjbA1 HIS 115 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 1sjbA1 HIS 115 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1sjbA1 GLU 116 H 0.06 0.23 -0.57 -0.55 8.60 7.78 1sjbA1 GLU 116 HA 0.05 0.01 0.36 -0.75 4.29 3.95 1sjbA1 GLU 116 HB2 0.03 0.03 -0.33 -0.04 2.09 1.78 1sjbA1 GLU 116 HB3 0.04 -0.05 0.24 -0.04 1.99 2.17 1sjbA1 GLU 116 HG2 0.02 -0.08 0.07 -0.04 2.34 2.31 1sjbA1 GLU 116 HG3 0.03 0.18 0.11 -0.04 2.34 2.61 1sjbA1 ARG 117 H 0.10 0.61 -0.12 -0.55 8.46 8.49 1sjbA1 ARG 117 HA 0.06 0.25 0.99 -0.75 4.34 4.89 1sjbA1 ARG 117 HB2 0.07 0.15 -0.16 -0.04 1.90 1.91 1sjbA1 ARG 117 HB3 0.05 -0.11 -0.01 -0.04 1.80 1.68 1sjbA1 ARG 117 HG2 0.03 0.08 -0.02 -0.04 1.67 1.72 1sjbA1 ARG 117 HG3 0.03 0.03 0.09 -0.04 1.67 1.79 1sjbA1 ARG 117 HD2 0.00 0.03 -0.05 -0.04 3.22 3.16 1sjbA1 ARG 117 HD3 -0.02 -0.06 -0.11 -0.04 3.22 2.99 1sjbA1 SER 118 H 0.05 0.17 0.08 -0.55 8.46 8.22 1sjbA1 SER 118 HA 0.12 0.25 0.64 -0.75 4.49 4.74 1sjbA1 SER 118 HB2 0.08 -0.00 0.03 -0.04 3.95 4.02 1sjbA1 SER 118 HB3 0.06 0.37 -0.21 -0.04 3.93 4.11 1sjbA1 PHE 119 H 0.26 0.64 0.11 -0.55 8.34 8.80 1sjbA1 PHE 119 HA -0.04 0.00 0.36 -0.75 4.62 4.19 1sjbA1 PHE 119 HB2 -0.06 0.22 0.15 -0.04 3.15 3.42 1sjbA1 PHE 119 HB3 -0.10 0.02 0.03 -0.04 3.06 2.97 1sjbA1 PHE 119 HD2 -0.23 0.05 -0.11 -0.04 7.28 6.95 1sjbA1 PHE 119 HE2 -0.47 -0.06 -0.00 -0.04 7.38 6.80 1sjbA1 PHE 119 HZ -0.10 0.05 0.12 -0.04 7.32 7.35 1sjbA1 ALA 120 H 0.13 0.25 -0.06 -0.55 8.40 8.17 1sjbA1 ALA 120 HA 0.03 0.04 0.17 -0.75 4.34 3.83 1sjbA1 ALA 120 HB3 0.04 0.06 0.06 -0.04 1.41 1.52 1sjbA1 ALA 121 H 0.04 0.08 -0.46 -0.55 8.40 7.52 1sjbA1 ALA 121 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1sjbA1 ALA 121 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1sjbA1 GLU 122 H -0.02 0.46 -0.12 -0.55 8.60 8.37 1sjbA1 GLU 122 HA -0.04 0.07 0.46 -0.75 4.29 4.02 1sjbA1 GLU 122 HB2 -0.08 -0.03 0.04 -0.04 2.09 1.99 1sjbA1 GLU 122 HB3 -0.14 0.10 0.14 -0.04 1.99 2.05 1sjbA1 GLU 122 HG2 -0.18 -0.13 -0.09 -0.04 2.34 1.90 1sjbA1 GLU 122 HG3 -0.10 0.05 -0.41 -0.04 2.34 1.84 1sjbA1 LEU 123 H -0.05 0.53 -0.18 -0.55 8.37 8.12 1sjbA1 LEU 123 HA -0.04 0.00 0.47 -0.75 4.35 4.03 1sjbA1 LEU 123 HB2 -0.02 0.05 -0.14 -0.04 1.64 1.50 1sjbA1 LEU 123 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.50 1sjbA1 LEU 123 HG -0.12 0.16 -0.07 -0.04 1.64 1.57 1sjbA1 LEU 123 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 1sjbA1 LEU 123 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.63 1sjbA1 GLY 124 H -0.01 0.22 -0.46 -0.55 8.43 7.63 1sjbA1 GLY 124 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 1sjbA1 GLY 124 HA3 -0.00 0.04 0.59 -0.51 4.01 4.13 1sjbA1 SER 125 H 0.00 0.51 0.10 -0.55 8.46 8.53 1sjbA1 SER 125 HA -0.00 0.08 0.16 -0.75 4.49 3.97 1sjbA1 SER 125 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 1sjbA1 SER 125 HB3 0.01 -0.09 -0.02 -0.04 3.93 3.80 1sjbA1 VAL 126 H 0.03 0.17 0.31 -0.55 8.24 8.20 1sjbA1 VAL 126 HA 0.03 0.12 0.81 -0.75 4.13 4.34 1sjbA1 VAL 126 HB 0.05 -0.07 0.10 -0.04 2.12 2.16 1sjbA1 VAL 126 HG13 0.05 0.04 -0.08 -0.04 0.97 0.93 1sjbA1 VAL 126 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 1sjbA1 ARG 127 H 0.04 -0.05 0.28 -0.55 8.46 8.18 1sjbA1 ARG 127 HA 0.05 0.16 0.90 -0.75 4.34 4.69 1sjbA1 ARG 127 HB2 0.04 -0.00 0.12 -0.04 1.90 2.02 1sjbA1 ARG 127 HB3 0.07 -0.03 0.23 -0.04 1.80 2.03 1sjbA1 ARG 127 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 1sjbA1 ARG 127 HG3 0.07 0.05 -0.05 -0.04 1.67 1.70 1sjbA1 ARG 127 HD2 0.07 0.06 0.13 -0.04 3.22 3.43 1sjbA1 ARG 127 HD3 0.10 -0.06 0.11 -0.04 3.22 3.33 1sjbA1 ASP 128 H 0.05 0.09 0.25 -0.55 8.40 8.24 1sjbA1 ASP 128 HA 0.04 0.19 0.86 -0.75 4.63 4.97 1sjbA1 ASP 128 HB2 0.03 -0.00 0.05 -0.04 2.71 2.75 1sjbA1 ASP 128 HB3 0.03 -0.00 0.10 -0.04 2.70 2.79 1sjbA1 SER 129 H 0.08 0.18 0.27 -0.55 8.46 8.45 1sjbA1 SER 129 HA 0.10 0.21 0.80 -0.75 4.49 4.84 1sjbA1 SER 129 HB2 0.10 -0.00 -0.08 -0.04 3.95 3.93 1sjbA1 SER 129 HB3 0.08 -0.07 -0.08 -0.04 3.93 3.82 1sjbA1 VAL 130 H 0.13 0.28 0.32 -0.55 8.24 8.42 1sjbA1 VAL 130 HA 0.03 0.21 0.80 -0.75 4.13 4.41 1sjbA1 VAL 130 HB -0.02 0.13 0.01 -0.04 2.12 2.20 1sjbA1 VAL 130 HG13 0.01 -0.00 -0.45 -0.04 0.97 0.49 1sjbA1 VAL 130 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1sjbA1 PRO 131 HA -0.76 0.28 0.60 -0.51 4.44 4.04 1sjbA1 PRO 131 HB2 -0.12 -0.06 -0.10 -0.04 2.28 1.95 1sjbA1 PRO 131 HB3 -0.22 0.06 0.10 -0.04 2.02 1.91 1sjbA1 PRO 131 HG2 -0.03 0.00 -0.00 -0.04 2.03 1.96 1sjbA1 PRO 131 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 1sjbA1 PRO 131 HD2 -0.04 0.18 0.25 -0.04 3.68 4.02 1sjbA1 PRO 131 HD3 -0.07 0.14 0.16 -0.04 3.65 3.84 1sjbA1 CYS 132 H -0.10 0.77 0.41 -0.55 8.50 9.03 1sjbA1 CYS 132 HA 0.02 0.07 0.87 -0.75 4.58 4.79 1sjbA1 CYS 132 HB2 0.10 -0.07 -0.10 -0.04 2.97 2.85 1sjbA1 CYS 132 HB3 0.15 0.00 -0.24 -0.04 2.97 2.84 1sjbA1 GLY 133 H -0.00 0.42 0.11 -0.55 8.43 8.42 1sjbA1 GLY 133 HA2 0.00 -0.02 0.91 -0.51 4.01 4.39 1sjbA1 GLY 133 HA3 -0.10 0.06 0.16 -0.51 4.01 3.61 1sjbA1 VAL 134 H -0.22 0.61 0.21 -0.55 8.24 8.29 1sjbA1 VAL 134 HA -0.44 0.02 0.75 -0.75 4.13 3.70 1sjbA1 VAL 134 HB -1.52 0.03 -0.20 -0.04 2.12 0.39 1sjbA1 VAL 134 HG13 -0.45 0.04 -0.02 -0.04 0.97 0.50 1sjbA1 VAL 134 HG23 -1.33 -0.00 -0.09 -0.04 0.95 -0.51 1sjbA1 SER 135 H -0.30 0.13 0.08 -0.55 8.46 7.82 1sjbA1 SER 135 HA -0.03 0.22 0.88 -0.75 4.49 4.80 1sjbA1 SER 135 HB2 0.05 -0.04 -0.04 -0.04 3.95 3.88 1sjbA1 SER 135 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 1sjbA1 VAL 136 H 0.02 1.00 0.40 -0.55 8.24 9.11 1sjbA1 VAL 136 HA 0.12 0.07 0.87 -0.75 4.13 4.43 1sjbA1 VAL 136 HB 0.06 0.03 0.19 -0.04 2.12 2.36 1sjbA1 VAL 136 HG13 0.16 0.03 -0.02 -0.04 0.97 1.09 1sjbA1 VAL 136 HG23 -0.14 0.01 -0.17 -0.04 0.95 0.61 1sjbA1 GLY 137 H 0.32 0.12 0.15 -0.55 8.43 8.47 1sjbA1 GLY 137 HA2 -0.22 0.07 0.56 -0.51 4.01 3.90 1sjbA1 GLY 137 HA3 -0.24 -0.06 0.44 -0.51 4.01 3.65 1sjbA1 ILE 138 H -0.32 0.62 0.37 -0.55 8.25 8.37 1sjbA1 ILE 138 HA -0.31 0.11 0.67 -0.75 4.18 3.91 1sjbA1 ILE 138 HB -0.42 -0.04 0.03 -0.04 1.89 1.43 1sjbA1 ILE 138 HG12 -0.16 0.13 -0.16 -0.04 1.49 1.27 1sjbA1 ILE 138 HG13 -0.16 -0.06 -0.06 -0.04 1.21 0.88 1sjbA1 ILE 138 HG23 -1.25 0.01 -0.10 -0.04 0.93 -0.45 1sjbA1 ILE 138 HD13 -0.18 0.02 -0.42 -0.04 0.88 0.26 1sjbA1 MET 139 H -0.87 0.13 0.13 -0.55 8.47 7.31 1sjbA1 MET 139 HA -0.19 0.20 0.75 -0.75 4.52 4.52 1sjbA1 MET 139 HB2 0.29 0.02 -0.02 -0.04 2.15 2.40 1sjbA1 MET 139 HB3 0.05 -0.22 0.16 -0.04 2.03 1.99 1sjbA1 MET 139 HG2 0.29 0.15 -0.07 -0.04 2.63 2.95 1sjbA1 MET 139 HG3 0.21 -0.06 -0.04 -0.04 2.56 2.63 1sjbA1 MET 139 HE3 0.14 0.03 -0.06 -0.04 2.10 2.16 1sjbA1 ASP 140 H -0.11 0.10 0.16 -0.55 8.40 8.00 1sjbA1 ASP 140 HA -0.25 0.23 0.72 -0.75 4.63 4.58 1sjbA1 ASP 140 HB2 -0.05 -0.04 0.12 -0.04 2.71 2.70 1sjbA1 ASP 140 HB3 -0.05 0.01 0.04 -0.04 2.70 2.66 1sjbA1 THR 141 H 0.06 0.05 0.11 -0.55 8.28 7.94 1sjbA1 THR 141 HA 0.21 0.30 0.91 -0.75 4.39 5.06 1sjbA1 THR 141 HB 0.10 0.02 0.08 -0.04 4.32 4.48 1sjbA1 THR 141 HG23 0.04 0.04 -0.19 -0.04 1.22 1.07 1sjbA1 ILE 142 H 0.19 0.23 0.13 -0.55 8.25 8.25 1sjbA1 ILE 142 HA 0.19 0.10 0.44 -0.75 4.18 4.16 1sjbA1 ILE 142 HB 0.03 0.05 0.13 -0.04 1.89 2.07 1sjbA1 ILE 142 HG12 -0.29 0.02 -0.02 -0.04 1.49 1.16 1sjbA1 ILE 142 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 1sjbA1 ILE 142 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 1sjbA1 ILE 142 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 1sjbA1 PRO 143 HA 0.05 0.12 0.37 -0.51 4.44 4.46 1sjbA1 PRO 143 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 1sjbA1 PRO 143 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 1sjbA1 PRO 143 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 1sjbA1 PRO 143 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 1sjbA1 PRO 143 HD2 0.08 -0.05 0.12 -0.04 3.68 3.79 1sjbA1 PRO 143 HD3 0.04 0.17 0.11 -0.04 3.65 3.93 1sjbA1 GLN 144 H 0.09 0.02 -0.41 -0.55 8.47 7.63 1sjbA1 GLN 144 HA 0.06 0.05 0.30 -0.75 4.36 4.02 1sjbA1 GLN 144 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 1sjbA1 GLN 144 HB3 0.11 0.07 0.19 -0.04 2.02 2.35 1sjbA1 GLN 144 HG2 0.06 0.07 -0.06 -0.04 2.40 2.42 1sjbA1 GLN 144 HG3 0.04 0.04 0.04 -0.04 2.39 2.47 1sjbA1 GLN 144 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 1sjbA1 GLN 144 HE22 0.02 0.08 0.01 -0.04 7.69 7.76 1sjbA1 LEU 145 H 0.22 0.62 -0.02 -0.55 8.37 8.64 1sjbA1 LEU 145 HA 0.19 -0.00 0.35 -0.75 4.35 4.13 1sjbA1 LEU 145 HB2 0.53 -0.06 0.11 -0.04 1.64 2.18 1sjbA1 LEU 145 HB3 0.21 0.02 0.22 -0.04 1.64 2.05 1sjbA1 LEU 145 HG 0.16 -0.05 -0.23 -0.04 1.64 1.49 1sjbA1 LEU 145 HD13 0.37 -0.01 -0.00 -0.04 0.93 1.25 1sjbA1 LEU 145 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1sjbA1 LEU 146 H 0.13 0.78 0.00 -0.55 8.37 8.73 1sjbA1 LEU 146 HA 0.29 -0.04 0.36 -0.75 4.35 4.21 1sjbA1 LEU 146 HB2 0.09 0.05 0.14 -0.04 1.64 1.88 1sjbA1 LEU 146 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.69 1sjbA1 LEU 146 HG 0.07 -0.00 -0.00 -0.04 1.64 1.66 1sjbA1 LEU 146 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 1sjbA1 LEU 146 HD23 0.08 -0.01 -0.17 -0.04 0.89 0.75 1sjbA1 ASP 147 H 0.11 0.70 -0.08 -0.55 8.40 8.58 1sjbA1 ASP 147 HA 0.11 -0.01 0.37 -0.75 4.63 4.34 1sjbA1 ASP 147 HB2 0.05 0.12 0.16 -0.04 2.71 3.00 1sjbA1 ASP 147 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.63 1sjbA1 VAL 148 H 0.08 0.51 -0.13 -0.55 8.24 8.15 1sjbA1 VAL 148 HA -0.04 -0.04 0.42 -0.75 4.13 3.72 1sjbA1 VAL 148 HB 0.12 0.21 0.23 -0.04 2.12 2.64 1sjbA1 VAL 148 HG13 0.13 -0.03 -0.01 -0.04 0.97 1.03 1sjbA1 VAL 148 HG23 0.06 0.16 0.08 -0.04 0.95 1.21 1sjbA1 VAL 149 H 0.09 0.55 0.01 -0.55 8.24 8.34 1sjbA1 VAL 149 HA 0.03 -0.01 0.37 -0.75 4.13 3.76 1sjbA1 VAL 149 HB -0.14 0.05 0.14 -0.04 2.12 2.13 1sjbA1 VAL 149 HG13 -0.45 0.00 -0.11 -0.04 0.97 0.38 1sjbA1 VAL 149 HG23 0.04 0.02 -0.02 -0.04 0.95 0.94 1sjbA1 GLY 150 H -0.03 0.66 -0.07 -0.55 8.43 8.45 1sjbA1 GLY 150 HA2 -0.26 -0.02 0.31 -0.51 4.01 3.53 1sjbA1 GLY 150 HA3 0.16 0.07 0.36 -0.51 4.01 4.09 1sjbA1 GLY 151 H -0.03 0.83 0.01 -0.55 8.43 8.70 1sjbA1 GLY 151 HA2 -0.05 -0.05 0.38 -0.51 4.01 3.77 1sjbA1 GLY 151 HA3 -0.14 0.01 0.33 -0.51 4.01 3.70 1sjbA1 TYR 152 H -0.02 0.64 0.02 -0.55 8.29 8.38 1sjbA1 TYR 152 HA 0.13 -0.04 0.49 -0.75 4.56 4.39 1sjbA1 TYR 152 HB2 -0.06 0.11 0.14 -0.04 3.06 3.22 1sjbA1 TYR 152 HB3 0.04 -0.07 -0.02 -0.04 2.98 2.89 1sjbA1 TYR 152 HD2 0.06 0.01 -0.04 -0.04 7.15 7.14 1sjbA1 TYR 152 HE2 -0.11 -0.05 -0.01 -0.04 6.85 6.65 1sjbA1 LEU 153 H 0.00 0.83 -0.18 -0.55 8.37 8.47 1sjbA1 LEU 153 HA 0.03 0.08 0.42 -0.75 4.35 4.12 1sjbA1 LEU 153 HB2 -0.18 0.25 0.15 -0.04 1.64 1.82 1sjbA1 LEU 153 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.43 1sjbA1 LEU 153 HG -0.23 -0.02 -0.10 -0.04 1.64 1.26 1sjbA1 LEU 153 HD13 -0.71 -0.03 -0.13 -0.04 0.93 0.03 1sjbA1 LEU 153 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1sjbA1 ASP 154 H -0.00 0.49 -0.12 -0.55 8.40 8.22 1sjbA1 ASP 154 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1sjbA1 ASP 154 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 1sjbA1 ASP 154 HB3 -0.00 -0.08 0.05 -0.04 2.70 2.63 1sjbA1 GLU 155 H 0.03 0.39 -0.13 -0.55 8.60 8.34 1sjbA1 GLU 155 HA -0.05 0.01 0.44 -0.75 4.29 3.93 1sjbA1 GLU 155 HB2 -0.07 -0.00 0.07 -0.04 2.09 2.05 1sjbA1 GLU 155 HB3 -0.07 -0.09 0.13 -0.04 1.99 1.92 1sjbA1 GLU 155 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 1sjbA1 GLU 155 HG3 0.04 0.35 0.19 -0.04 2.34 2.88 1sjbA1 GLY 156 H -0.03 0.28 -0.67 -0.55 8.43 7.47 1sjbA1 GLY 156 HA2 -0.04 0.11 0.19 -0.51 4.01 3.77 1sjbA1 GLY 156 HA3 -0.10 0.01 0.80 -0.51 4.01 4.21 1sjbA1 TYR 157 H -0.01 0.29 0.05 -0.55 8.29 8.07 1sjbA1 TYR 157 HA -0.02 0.04 0.46 -0.75 4.56 4.29 1sjbA1 TYR 157 HB2 -0.00 0.08 -0.05 -0.04 3.06 3.04 1sjbA1 TYR 157 HB3 -0.07 -0.03 -0.06 -0.04 2.98 2.77 1sjbA1 TYR 157 HD2 0.08 0.17 -0.13 -0.04 7.15 7.23 1sjbA1 TYR 157 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 1sjbA1 VAL 158 H 0.09 0.53 0.42 -0.55 8.24 8.74 1sjbA1 VAL 158 HA 0.02 0.12 0.60 -0.75 4.13 4.12 1sjbA1 VAL 158 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 1sjbA1 VAL 158 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 1sjbA1 VAL 158 HG23 -0.00 0.03 0.25 -0.04 0.95 1.19 1sjbA1 ARG 159 H 0.00 0.11 0.07 -0.55 8.46 8.10 1sjbA1 ARG 159 HA -0.05 0.22 0.90 -0.75 4.34 4.65 1sjbA1 ARG 159 HB2 -0.10 0.10 -0.08 -0.04 1.90 1.78 1sjbA1 ARG 159 HB3 -0.12 -0.12 -0.15 -0.04 1.80 1.38 1sjbA1 ARG 159 HG2 -0.14 0.16 -0.42 -0.04 1.67 1.22 1sjbA1 ARG 159 HG3 -0.16 -0.01 -0.21 -0.04 1.67 1.24 1sjbA1 ARG 159 HD2 -0.40 -0.00 -0.30 -0.04 3.22 2.48 1sjbA1 ARG 159 HD3 -0.30 0.05 -0.26 -0.04 3.22 2.67 1sjbA1 ILE 160 H -0.08 1.12 0.38 -0.55 8.25 9.12 1sjbA1 ILE 160 HA -0.12 0.15 1.19 -0.75 4.18 4.64 1sjbA1 ILE 160 HB -0.06 0.06 0.05 -0.04 1.89 1.89 1sjbA1 ILE 160 HG12 -0.10 -0.02 -0.06 -0.04 1.49 1.27 1sjbA1 ILE 160 HG13 -0.07 -0.01 -0.47 -0.04 1.21 0.62 1sjbA1 ILE 160 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.58 1sjbA1 ILE 160 HD13 -0.13 0.00 -0.10 -0.04 0.88 0.61 1sjbA1 LYS 161 H -0.11 0.54 0.32 -0.55 8.42 8.62 1sjbA1 LYS 161 HA -0.05 0.28 0.88 -0.75 4.32 4.68 1sjbA1 LYS 161 HB2 -0.11 0.04 -0.17 -0.04 1.87 1.58 1sjbA1 LYS 161 HB3 -0.08 0.09 -0.06 -0.04 1.79 1.69 1sjbA1 LYS 161 HG2 0.07 -0.11 -0.20 -0.04 1.46 1.17 1sjbA1 LYS 161 HG3 0.07 0.02 -0.34 -0.04 1.46 1.17 1sjbA1 LYS 161 HD2 0.18 0.04 -0.23 -0.04 1.69 1.64 1sjbA1 LYS 161 HD3 0.12 -0.02 -0.21 -0.04 1.68 1.53 1sjbA1 LYS 161 HE2 0.19 -0.03 -0.14 -0.04 2.99 2.97 1sjbA1 LYS 161 HE3 0.20 -0.01 -0.19 -0.04 2.99 2.95 1sjbA1 LEU 162 H 0.02 0.65 0.33 -0.55 8.37 8.83 1sjbA1 LEU 162 HA 0.08 0.26 1.10 -0.75 4.35 5.04 1sjbA1 LEU 162 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1sjbA1 LEU 162 HB3 0.07 0.08 -0.15 -0.04 1.64 1.60 1sjbA1 LEU 162 HG -0.01 0.02 -0.15 -0.04 1.64 1.45 1sjbA1 LEU 162 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.64 1sjbA1 LEU 162 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 1sjbA1 LYS 163 H 0.13 0.69 0.26 -0.55 8.42 8.94 1sjbA1 LYS 163 HA 0.10 0.07 0.62 -0.75 4.32 4.36 1sjbA1 LYS 163 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1sjbA1 LYS 163 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.76 1sjbA1 LYS 163 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.33 1sjbA1 LYS 163 HG3 -0.21 -0.14 0.04 -0.04 1.46 1.10 1sjbA1 LYS 163 HD2 0.10 0.09 -0.02 -0.04 1.69 1.82 1sjbA1 LYS 163 HD3 0.17 -0.01 -0.16 -0.04 1.68 1.64 1sjbA1 LYS 163 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1sjbA1 LYS 163 HE3 0.13 -0.06 -0.05 -0.04 2.99 2.97 1sjbA1 ILE 164 H 0.15 0.29 0.22 -0.55 8.25 8.36 1sjbA1 ILE 164 HA 0.44 0.32 0.93 -0.75 4.18 5.12 1sjbA1 ILE 164 HB 0.21 0.01 0.24 -0.04 1.89 2.30 1sjbA1 ILE 164 HG12 0.13 -0.11 -0.15 -0.04 1.49 1.32 1sjbA1 ILE 164 HG13 0.25 -0.03 -0.26 -0.04 1.21 1.13 1sjbA1 ILE 164 HG23 0.05 0.03 -0.17 -0.04 0.93 0.80 1sjbA1 ILE 164 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1sjbA1 GLU 165 H 0.32 0.55 0.17 -0.55 8.60 9.09 1sjbA1 GLU 165 HA 0.01 0.12 0.59 -0.75 4.29 4.24 1sjbA1 GLU 165 HB2 0.08 -0.04 -0.38 -0.04 2.09 1.71 1sjbA1 GLU 165 HB3 0.07 0.11 -0.35 -0.04 1.99 1.78 1sjbA1 GLU 165 HG2 -0.07 0.04 0.12 -0.04 2.34 2.39 1sjbA1 GLU 165 HG3 -0.05 -0.03 0.13 -0.04 2.34 2.35 1sjbA1 PRO 166 HA 0.16 -0.01 0.53 -0.51 4.44 4.60 1sjbA1 PRO 166 HB2 -0.08 0.05 0.10 -0.04 2.28 2.31 1sjbA1 PRO 166 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 1sjbA1 PRO 166 HG2 -0.29 0.10 0.15 -0.04 2.03 1.95 1sjbA1 PRO 166 HG3 -0.84 0.06 0.06 -0.04 2.03 1.26 1sjbA1 PRO 166 HD2 -0.27 0.18 0.26 -0.04 3.68 3.80 1sjbA1 PRO 166 HD3 -0.98 0.09 0.02 -0.04 3.65 2.74 1sjbA1 GLY 167 H 0.14 0.07 0.17 -0.55 8.43 8.26 1sjbA1 GLY 167 HA2 0.10 -0.01 0.34 -0.51 4.01 3.93 1sjbA1 GLY 167 HA3 0.10 0.22 0.58 -0.51 4.01 4.40 1sjbA1 TRP 168 H 0.26 0.46 -0.46 -0.55 7.97 7.68 1sjbA1 TRP 168 HA 0.01 0.06 0.60 -0.75 4.62 4.53 1sjbA1 TRP 168 HB2 -0.01 0.07 -0.20 -0.04 3.23 3.05 1sjbA1 TRP 168 HB3 0.01 -0.03 0.06 -0.04 3.23 3.23 1sjbA1 TRP 168 HD1 -0.01 0.17 0.23 -0.04 7.22 7.57 1sjbA1 TRP 168 HE1 -0.02 0.17 0.08 -0.04 10.20 10.40 1sjbA1 TRP 168 HE3 -0.01 0.09 0.02 -0.04 7.59 7.65 1sjbA1 TRP 168 HZ2 -0.00 0.05 0.01 -0.04 7.44 7.45 1sjbA1 TRP 168 HZ3 -0.01 -0.03 -0.21 -0.04 7.13 6.84 1sjbA1 TRP 168 HH2 0.00 -0.11 -0.60 -0.04 7.19 6.44 1sjbA1 ASP 169 H 0.00 0.01 -0.09 -0.55 8.40 7.77 1sjbA1 ASP 169 HA -0.01 0.29 0.95 -0.75 4.63 5.11 1sjbA1 ASP 169 HB2 -0.02 -0.28 0.20 -0.04 2.71 2.57 1sjbA1 ASP 169 HB3 -0.00 0.10 0.02 -0.04 2.70 2.78 1sjbA1 VAL 170 H -0.05 0.14 0.09 -0.55 8.24 7.87 1sjbA1 VAL 170 HA -0.18 0.17 0.32 -0.75 4.13 3.68 1sjbA1 VAL 170 HB -0.04 -0.12 0.14 -0.04 2.12 2.05 1sjbA1 VAL 170 HG13 0.04 0.05 -0.08 -0.04 0.97 0.93 1sjbA1 VAL 170 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1sjbA1 GLU 171 H -0.16 0.05 -0.10 -0.55 8.60 7.86 1sjbA1 GLU 171 HA -0.19 0.08 0.41 -0.75 4.29 3.83 1sjbA1 GLU 171 HB2 -0.21 0.04 0.09 -0.04 2.09 1.97 1sjbA1 GLU 171 HB3 -0.17 0.01 -0.01 -0.04 1.99 1.78 1sjbA1 GLU 171 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 1sjbA1 GLU 171 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 1sjbA1 PRO 172 HA -0.55 -0.02 0.33 -0.51 4.44 3.69 1sjbA1 PRO 172 HB2 -0.74 0.14 -0.14 -0.04 2.28 1.50 1sjbA1 PRO 172 HB3 -1.85 -0.01 0.03 -0.04 2.02 0.14 1sjbA1 PRO 172 HG2 -0.67 0.34 -0.33 -0.04 2.03 1.34 1sjbA1 PRO 172 HG3 -1.64 -0.02 -0.12 -0.04 2.03 0.21 1sjbA1 PRO 172 HD2 -0.36 -0.04 -0.78 -0.04 3.68 2.46 1sjbA1 PRO 172 HD3 -0.48 0.09 0.01 -0.04 3.65 3.23 1sjbA1 VAL 173 H -0.39 0.30 -0.75 -0.55 8.24 6.86 1sjbA1 VAL 173 HA -0.24 0.04 0.50 -0.75 4.13 3.67 1sjbA1 VAL 173 HB -0.47 0.08 0.05 -0.04 2.12 1.74 1sjbA1 VAL 173 HG13 -0.39 -0.00 -0.18 -0.04 0.97 0.36 1sjbA1 VAL 173 HG23 -0.18 0.02 -0.14 -0.04 0.95 0.61 1sjbA1 ARG 174 H -0.51 0.86 0.35 -0.55 8.46 8.61 1sjbA1 ARG 174 HA -0.60 0.02 0.42 -0.75 4.34 3.42 1sjbA1 ARG 174 HB2 -0.29 -0.01 0.10 -0.04 1.90 1.66 1sjbA1 ARG 174 HB3 -0.22 -0.04 0.23 -0.04 1.80 1.73 1sjbA1 ARG 174 HG2 -0.06 -0.05 -0.11 -0.04 1.67 1.41 1sjbA1 ARG 174 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 1sjbA1 ARG 174 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1sjbA1 ARG 174 HD3 0.18 0.04 0.00 -0.04 3.22 3.40 1sjbA1 ALA 175 H -0.24 0.81 -0.35 -0.55 8.40 8.07 1sjbA1 ALA 175 HA -0.10 -0.02 0.28 -0.75 4.34 3.75 1sjbA1 ALA 175 HB3 -0.13 0.01 0.00 -0.04 1.41 1.26 1sjbA1 VAL 176 H -0.09 0.54 0.07 -0.55 8.24 8.21 1sjbA1 VAL 176 HA 0.20 -0.03 0.50 -0.75 4.13 4.04 1sjbA1 VAL 176 HB 0.00 0.09 0.09 -0.04 2.12 2.27 1sjbA1 VAL 176 HG13 0.19 0.00 -0.06 -0.04 0.97 1.06 1sjbA1 VAL 176 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1sjbA1 ARG 177 H -0.05 0.54 -0.27 -0.55 8.46 8.12 1sjbA1 ARG 177 HA 0.07 0.28 0.49 -0.75 4.34 4.43 1sjbA1 ARG 177 HB2 -0.00 0.11 0.09 -0.04 1.90 2.06 1sjbA1 ARG 177 HB3 0.12 -0.04 -0.01 -0.04 1.80 1.83 1sjbA1 ARG 177 HG2 0.25 0.01 0.04 -0.04 1.67 1.93 1sjbA1 ARG 177 HG3 0.14 -0.09 -0.06 -0.04 1.67 1.62 1sjbA1 ARG 177 HD2 0.07 0.31 0.22 -0.04 3.22 3.78 1sjbA1 ARG 177 HD3 0.06 -0.14 -0.00 -0.04 3.22 3.10 1sjbA1 GLU 178 H -0.02 0.57 -0.01 -0.55 8.60 8.60 1sjbA1 GLU 178 HA 0.01 0.01 0.41 -0.75 4.29 3.96 1sjbA1 GLU 178 HB2 -0.02 0.40 0.21 -0.04 2.09 2.64 1sjbA1 GLU 178 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.88 1sjbA1 GLU 178 HG2 -0.03 -0.06 -0.03 -0.04 2.34 2.18 1sjbA1 GLU 178 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1sjbA1 ARG 179 H -0.09 0.49 -0.12 -0.55 8.46 8.19 1sjbA1 ARG 179 HA -0.20 0.14 0.84 -0.75 4.34 4.37 1sjbA1 ARG 179 HB2 -0.26 -0.09 0.03 -0.04 1.90 1.54 1sjbA1 ARG 179 HB3 -0.32 0.07 0.08 -0.04 1.80 1.59 1sjbA1 ARG 179 HG2 -1.47 -0.05 -0.13 -0.04 1.67 -0.02 1sjbA1 ARG 179 HG3 -1.19 0.08 -0.48 -0.04 1.67 0.03 1sjbA1 ARG 179 HD2 -0.42 -0.03 -0.05 -0.04 3.22 2.68 1sjbA1 ARG 179 HD3 -0.33 0.02 0.01 -0.04 3.22 2.88 1sjbA1 PHE 180 H -0.00 0.53 -0.03 -0.55 8.34 8.28 1sjbA1 PHE 180 HA 0.01 0.13 0.91 -0.75 4.62 4.92 1sjbA1 PHE 180 HB2 -0.00 0.25 0.16 -0.04 3.15 3.52 1sjbA1 PHE 180 HB3 0.01 -0.06 0.10 -0.04 3.06 3.07 1sjbA1 PHE 180 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 1sjbA1 PHE 180 HE2 0.01 -0.04 0.03 -0.04 7.38 7.34 1sjbA1 PHE 180 HZ 0.02 0.02 0.03 -0.04 7.32 7.34 1sjbA1 GLY 181 H 0.04 0.37 -0.24 -0.55 8.43 8.06 1sjbA1 GLY 181 HA2 0.04 -0.00 0.33 -0.51 4.01 3.86 1sjbA1 GLY 181 HA3 0.06 0.09 0.89 -0.51 4.01 4.54 1sjbA1 ASP 182 H 0.04 0.08 0.19 -0.55 8.40 8.16 1sjbA1 ASP 182 HA 0.05 0.28 0.88 -0.75 4.63 5.09 1sjbA1 ASP 182 HB2 0.03 -0.07 0.10 -0.04 2.71 2.73 1sjbA1 ASP 182 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1sjbA1 ASP 183 H 0.04 0.03 -0.02 -0.55 8.40 7.90 1sjbA1 ASP 183 HA 0.02 0.31 0.96 -0.75 4.63 5.16 1sjbA1 ASP 183 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 1sjbA1 ASP 183 HB3 0.02 0.02 0.12 -0.04 2.70 2.83 1sjbA1 VAL 184 H 0.04 0.07 -0.45 -0.55 8.24 7.36 1sjbA1 VAL 184 HA 0.02 0.11 0.48 -0.75 4.13 3.98 1sjbA1 VAL 184 HB 0.04 0.04 -0.19 -0.04 2.12 1.97 1sjbA1 VAL 184 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.72 1sjbA1 VAL 184 HG23 0.09 -0.04 -0.15 -0.04 0.95 0.81 1sjbA1 LEU 185 H -0.02 0.21 0.17 -0.55 8.37 8.18 1sjbA1 LEU 185 HA -0.02 0.17 0.72 -0.75 4.35 4.46 1sjbA1 LEU 185 HB2 -0.05 0.08 0.40 -0.04 1.64 2.03 1sjbA1 LEU 185 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.53 1sjbA1 LEU 185 HG -0.02 0.07 0.08 -0.04 1.64 1.73 1sjbA1 LEU 185 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1sjbA1 LEU 185 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 1sjbA1 LEU 186 H -0.02 0.35 0.21 -0.55 8.37 8.37 1sjbA1 LEU 186 HA -0.05 0.36 1.09 -0.75 4.35 4.99 1sjbA1 LEU 186 HB2 -0.00 0.02 -0.29 -0.04 1.64 1.32 1sjbA1 LEU 186 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 1sjbA1 LEU 186 HG -0.02 -0.01 -0.12 -0.04 1.64 1.44 1sjbA1 LEU 186 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 1sjbA1 LEU 186 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1sjbA1 GLN 187 H -0.05 0.59 0.40 -0.55 8.47 8.87 1sjbA1 GLN 187 HA -0.01 0.07 0.78 -0.75 4.36 4.44 1sjbA1 GLN 187 HB2 -0.04 0.03 0.04 -0.04 2.15 2.15 1sjbA1 GLN 187 HB3 -0.10 0.02 -0.28 -0.04 2.02 1.62 1sjbA1 GLN 187 HG2 -0.13 0.29 0.02 -0.04 2.40 2.53 1sjbA1 GLN 187 HG3 -0.06 -0.12 -0.24 -0.04 2.39 1.93 1sjbA1 GLN 187 HE21 -1.00 0.01 -0.24 -0.04 6.97 5.70 1sjbA1 GLN 187 HE22 -0.09 -0.09 -0.25 -0.04 7.69 7.22 1sjbA1 VAL 188 H 0.03 0.58 0.36 -0.55 8.24 8.67 1sjbA1 VAL 188 HA 0.04 0.20 1.07 -0.75 4.13 4.69 1sjbA1 VAL 188 HB 0.06 -0.05 0.10 -0.04 2.12 2.18 1sjbA1 VAL 188 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 1sjbA1 VAL 188 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.90 1sjbA1 ASP 189 H 0.11 0.55 0.20 -0.55 8.40 8.70 1sjbA1 ASP 189 HA 0.14 0.13 0.90 -0.75 4.63 5.04 1sjbA1 ASP 189 HB2 0.18 0.08 -0.20 -0.04 2.71 2.74 1sjbA1 ASP 189 HB3 0.14 0.03 -0.04 -0.04 2.70 2.80 1sjbA1 ALA 190 H 0.15 0.50 0.10 -0.55 8.40 8.61 1sjbA1 ALA 190 HA 0.19 0.31 0.71 -0.75 4.34 4.80 1sjbA1 ALA 190 HB3 0.34 -0.00 -0.02 -0.04 1.41 1.69 1sjbA1 ASN 191 H 0.17 0.09 -0.17 -0.55 8.53 8.07 1sjbA1 ASN 191 HA 0.19 -0.05 0.31 -0.75 4.76 4.45 1sjbA1 ASN 191 HB2 0.13 0.02 -0.17 -0.04 2.88 2.82 1sjbA1 ASN 191 HB3 0.35 0.03 0.22 -0.04 2.79 3.35 1sjbA1 ASN 191 HD21 0.42 0.00 -0.01 -0.04 7.03 7.40 1sjbA1 ASN 191 HD22 0.42 -0.00 0.04 -0.04 7.74 8.16 1sjbA1 THR 192 H 0.15 0.56 -0.10 -0.55 8.28 8.34 1sjbA1 THR 192 HA 0.13 0.08 -0.22 -0.75 4.39 3.62 1sjbA1 THR 192 HB 0.05 -0.21 -0.08 -0.04 4.32 4.03 1sjbA1 THR 192 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.91 1sjbA1 ALA 193 H 0.12 0.32 -0.33 -0.55 8.40 7.97 1sjbA1 ALA 193 HA -0.04 0.07 0.41 -0.75 4.34 4.03 1sjbA1 ALA 193 HB3 -0.15 -0.02 0.17 -0.04 1.41 1.37 1sjbA1 TYR 194 H 0.23 0.69 -0.09 -0.55 8.29 8.56 1sjbA1 TYR 194 HA 0.01 0.25 1.19 -0.75 4.56 5.25 1sjbA1 TYR 194 HB2 0.01 0.02 -0.13 -0.04 3.06 2.93 1sjbA1 TYR 194 HB3 0.01 -0.10 0.06 -0.04 2.98 2.90 1sjbA1 TYR 194 HD2 0.03 0.01 -0.04 -0.04 7.15 7.12 1sjbA1 TYR 194 HE2 0.05 -0.03 -0.18 -0.04 6.85 6.65 1sjbA1 THR 195 H 0.15 0.14 0.18 -0.55 8.28 8.20 1sjbA1 THR 195 HA 0.02 0.25 0.93 -0.75 4.39 4.83 1sjbA1 THR 195 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1sjbA1 THR 195 HG23 0.01 0.07 -0.11 -0.04 1.22 1.14 1sjbA1 LEU 196 H -0.02 0.21 0.14 -0.55 8.37 8.15 1sjbA1 LEU 196 HA -0.03 0.14 0.34 -0.75 4.35 4.05 1sjbA1 LEU 196 HB2 -0.05 -0.00 0.11 -0.04 1.64 1.66 1sjbA1 LEU 196 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.67 1sjbA1 LEU 196 HG -0.01 0.02 -0.10 -0.04 1.64 1.50 1sjbA1 LEU 196 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 1sjbA1 LEU 196 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1sjbA1 GLY 197 H 0.01 -0.00 -0.37 -0.55 8.43 7.53 1sjbA1 GLY 197 HA2 0.01 0.14 0.39 -0.51 4.01 4.04 1sjbA1 GLY 197 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 1sjbA1 ASP 198 H 0.05 0.53 -0.31 -0.55 8.40 8.12 1sjbA1 ASP 198 HA 0.06 0.14 0.67 -0.75 4.63 4.76 1sjbA1 ASP 198 HB2 0.22 0.07 0.10 -0.04 2.71 3.06 1sjbA1 ASP 198 HB3 0.24 -0.05 0.19 -0.04 2.70 3.04 1sjbA1 ALA 199 H 0.01 0.39 -0.54 -0.55 8.40 7.72 1sjbA1 ALA 199 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 1sjbA1 ALA 199 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 1sjbA1 PRO 200 HA 0.00 0.14 0.46 -0.51 4.44 4.54 1sjbA1 PRO 200 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1sjbA1 PRO 200 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1sjbA1 PRO 200 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1sjbA1 PRO 200 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1sjbA1 PRO 200 HD2 0.02 0.16 -0.14 -0.04 3.68 3.68 1sjbA1 PRO 200 HD3 0.00 0.16 0.06 -0.04 3.65 3.83 1sjbA1 GLN 201 H 0.02 0.24 -0.27 -0.55 8.47 7.92 1sjbA1 GLN 201 HA 0.02 0.08 0.44 -0.75 4.36 4.15 1sjbA1 GLN 201 HB2 0.06 -0.02 0.11 -0.04 2.15 2.27 1sjbA1 GLN 201 HB3 0.07 0.14 0.15 -0.04 2.02 2.34 1sjbA1 GLN 201 HG2 0.13 -0.06 0.00 -0.04 2.40 2.44 1sjbA1 GLN 201 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.19 1sjbA1 GLN 201 HE21 0.04 0.03 0.06 -0.04 6.97 7.05 1sjbA1 GLN 201 HE22 0.04 -0.15 0.05 -0.04 7.69 7.60 1sjbA1 LEU 202 H -0.05 0.43 -0.15 -0.55 8.37 8.06 1sjbA1 LEU 202 HA -0.11 -0.00 0.47 -0.75 4.35 3.96 1sjbA1 LEU 202 HB2 -0.08 0.14 0.01 -0.04 1.64 1.66 1sjbA1 LEU 202 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.44 1sjbA1 LEU 202 HG -0.20 0.16 -0.04 -0.04 1.64 1.51 1sjbA1 LEU 202 HD13 -0.17 -0.02 -0.18 -0.04 0.93 0.52 1sjbA1 LEU 202 HD23 -0.92 -0.02 -0.12 -0.04 0.89 -0.22 1sjbA1 ALA 203 H -0.02 0.53 -0.26 -0.55 8.40 8.11 1sjbA1 ALA 203 HA -0.01 -0.03 0.59 -0.75 4.34 4.14 1sjbA1 ALA 203 HB3 -0.01 0.06 0.17 -0.04 1.41 1.59 1sjbA1 ARG 204 H 0.00 0.32 -0.54 -0.55 8.46 7.70 1sjbA1 ARG 204 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1sjbA1 ARG 204 HB2 0.03 0.00 0.31 -0.04 1.90 2.20 1sjbA1 ARG 204 HB3 0.07 0.00 0.12 -0.04 1.80 1.95 1sjbA1 ARG 204 HG2 0.03 0.00 0.10 -0.04 1.67 1.76 1sjbA1 ARG 204 HG3 0.02 0.00 0.08 -0.04 1.67 1.73 1sjbA1 ARG 204 HD2 0.03 0.00 0.09 -0.04 3.22 3.30 1sjbA1 ARG 204 HD3 0.04 0.00 0.06 -0.04 3.22 3.28 1sjbA1 LEU 205 H 0.03 0.47 -0.75 -0.55 8.37 7.58 1sjbA1 LEU 205 HA 0.38 0.17 0.89 -0.75 4.35 5.04 1sjbA1 LEU 205 HB2 0.04 0.17 -0.00 -0.04 1.64 1.80 1sjbA1 LEU 205 HB3 0.12 -0.05 0.05 -0.04 1.64 1.72 1sjbA1 LEU 205 HG 0.02 -0.03 -0.15 -0.04 1.64 1.43 1sjbA1 LEU 205 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1sjbA1 LEU 205 HD23 -0.02 -0.03 -0.18 -0.04 0.89 0.63 1sjbA1 ASP 206 H 0.00 0.50 -0.13 -0.55 8.40 8.22 1sjbA1 ASP 206 HA -0.01 -0.05 0.42 -0.75 4.63 4.23 1sjbA1 ASP 206 HB2 -0.05 0.10 0.12 -0.04 2.71 2.83 1sjbA1 ASP 206 HB3 -0.04 -0.02 0.06 -0.04 2.70 2.66 1sjbA1 PRO 207 HA -0.23 0.13 0.49 -0.51 4.44 4.32 1sjbA1 PRO 207 HB2 -0.93 0.03 -0.08 -0.04 2.28 1.26 1sjbA1 PRO 207 HB3 -0.33 -0.00 0.06 -0.04 2.02 1.71 1sjbA1 PRO 207 HG2 -0.44 0.10 -0.02 -0.04 2.03 1.63 1sjbA1 PRO 207 HG3 -0.20 -0.00 -0.01 -0.04 2.03 1.77 1sjbA1 PRO 207 HD2 -0.10 0.03 -0.67 -0.04 3.68 2.89 1sjbA1 PRO 207 HD3 -0.10 0.13 -0.02 -0.04 3.65 3.62 1sjbA1 PHE 208 H -0.11 0.45 -0.30 -0.55 8.34 7.83 1sjbA1 PHE 208 HA -0.02 0.24 0.88 -0.75 4.62 4.98 1sjbA1 PHE 208 HB2 -0.03 -0.01 0.01 -0.04 3.15 3.09 1sjbA1 PHE 208 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 1sjbA1 PHE 208 HD2 -0.03 0.06 -0.00 -0.04 7.28 7.27 1sjbA1 PHE 208 HE2 -0.03 0.09 0.04 -0.04 7.38 7.44 1sjbA1 PHE 208 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.18 1sjbA1 GLY 209 H -0.01 0.19 -0.28 -0.55 8.43 7.78 1sjbA1 GLY 209 HA2 0.01 0.05 0.25 -0.51 4.01 3.80 1sjbA1 GLY 209 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1sjbA1 LEU 210 H 0.06 -0.04 -0.24 -0.55 8.37 7.61 1sjbA1 LEU 210 HA 0.02 0.22 0.46 -0.75 4.35 4.30 1sjbA1 LEU 210 HB2 0.03 -0.07 -0.07 -0.04 1.64 1.49 1sjbA1 LEU 210 HB3 0.02 -0.06 0.05 -0.04 1.64 1.60 1sjbA1 LEU 210 HG 0.10 -0.01 -0.19 -0.04 1.64 1.51 1sjbA1 LEU 210 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1sjbA1 LEU 210 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 1sjbA1 LEU 211 H -0.02 0.75 0.45 -0.55 8.37 9.01 1sjbA1 LEU 211 HA -0.00 0.16 0.51 -0.75 4.35 4.26 1sjbA1 LEU 211 HB2 -0.07 -0.09 -0.11 -0.04 1.64 1.33 1sjbA1 LEU 211 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 1sjbA1 LEU 211 HG -0.04 0.11 0.15 -0.04 1.64 1.82 1sjbA1 LEU 211 HD13 -0.12 -0.04 -0.17 -0.04 0.93 0.56 1sjbA1 LEU 211 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 1sjbA1 LEU 212 H 0.01 0.12 0.03 -0.55 8.37 7.98 1sjbA1 LEU 212 HA 0.04 0.26 0.27 -0.75 4.35 4.16 1sjbA1 LEU 212 HB2 0.11 -0.08 -0.17 -0.04 1.64 1.47 1sjbA1 LEU 212 HB3 0.07 0.31 -0.14 -0.04 1.64 1.84 1sjbA1 LEU 212 HG -0.01 -0.10 -0.28 -0.04 1.64 1.21 1sjbA1 LEU 212 HD13 0.19 -0.04 -0.44 -0.04 0.93 0.60 1sjbA1 LEU 212 HD23 0.09 0.02 -0.31 -0.04 0.89 0.65 1sjbA1 ILE 213 H 0.07 0.83 0.16 -0.55 8.25 8.76 1sjbA1 ILE 213 HA 0.06 0.09 0.94 -0.75 4.18 4.52 1sjbA1 ILE 213 HB 0.02 0.02 -0.11 -0.04 1.89 1.77 1sjbA1 ILE 213 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.25 1sjbA1 ILE 213 HG13 0.08 -0.00 -0.57 -0.04 1.21 0.67 1sjbA1 ILE 213 HG23 0.04 0.03 -0.15 -0.04 0.93 0.81 1sjbA1 ILE 213 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.66 1sjbA1 GLU 214 H 0.12 0.57 0.16 -0.55 8.60 8.90 1sjbA1 GLU 214 HA 0.13 0.24 0.78 -0.75 4.29 4.68 1sjbA1 GLU 214 HB2 0.22 0.25 0.12 -0.04 2.09 2.64 1sjbA1 GLU 214 HB3 0.18 -0.22 0.25 -0.04 1.99 2.16 1sjbA1 GLU 214 HG2 0.15 -0.15 -0.17 -0.04 2.34 2.13 1sjbA1 GLU 214 HG3 0.26 0.07 -0.20 -0.04 2.34 2.43 1sjbA1 GLN 215 H 0.07 0.97 0.44 -0.55 8.47 9.40 1sjbA1 GLN 215 HA 0.12 0.11 0.43 -0.75 4.36 4.27 1sjbA1 GLN 215 HB2 0.07 -0.15 0.04 -0.04 2.15 2.08 1sjbA1 GLN 215 HB3 0.13 -0.07 0.05 -0.04 2.02 2.09 1sjbA1 GLN 215 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 1sjbA1 GLN 215 HG3 0.13 0.29 0.02 -0.04 2.39 2.79 1sjbA1 GLN 215 HE21 -0.05 0.03 -0.08 -0.04 6.97 6.82 1sjbA1 GLN 215 HE22 0.08 0.30 -0.27 -0.04 7.69 7.77 1sjbA1 PRO 216 HA 0.19 0.00 0.29 -0.51 4.44 4.42 1sjbA1 PRO 216 HB2 0.04 0.02 -0.20 -0.04 2.28 2.09 1sjbA1 PRO 216 HB3 0.00 0.04 -0.07 -0.04 2.02 1.95 1sjbA1 PRO 216 HG2 0.19 0.04 -0.03 -0.04 2.03 2.18 1sjbA1 PRO 216 HG3 0.10 0.16 -0.09 -0.04 2.03 2.16 1sjbA1 PRO 216 HD2 0.30 0.11 0.14 -0.04 3.68 4.19 1sjbA1 PRO 216 HD3 0.14 0.20 -0.34 -0.04 3.65 3.62 1sjbA1 LEU 217 H 0.35 0.10 -0.26 -0.55 8.37 8.02 1sjbA1 LEU 217 HA 0.06 0.44 0.93 -0.75 4.35 5.02 1sjbA1 LEU 217 HB2 -0.36 0.10 -0.07 -0.04 1.64 1.27 1sjbA1 LEU 217 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.55 1sjbA1 LEU 217 HG -0.51 -0.03 -0.18 -0.04 1.64 0.88 1sjbA1 LEU 217 HD13 -0.36 0.01 -0.22 -0.04 0.93 0.31 1sjbA1 LEU 217 HD23 -0.02 -0.01 -0.69 -0.04 0.89 0.12 1sjbA1 GLU 218 H 0.02 0.16 0.18 -0.55 8.60 8.41 1sjbA1 GLU 218 HA 0.04 0.12 0.37 -0.75 4.29 4.07 1sjbA1 GLU 218 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1sjbA1 GLU 218 HB3 0.01 0.18 0.18 -0.04 1.99 2.32 1sjbA1 GLU 218 HG2 0.00 0.02 0.09 -0.04 2.34 2.42 1sjbA1 GLU 218 HG3 0.02 -0.28 -0.16 -0.04 2.34 1.88 1sjbA1 GLU 219 H -0.01 0.20 0.17 -0.55 8.60 8.41 1sjbA1 GLU 219 HA -0.02 -0.02 0.24 -0.75 4.29 3.74 1sjbA1 GLU 219 HB2 -0.10 0.07 0.10 -0.04 2.09 2.12 1sjbA1 GLU 219 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 1sjbA1 GLU 219 HG2 -0.05 0.03 -0.32 -0.04 2.34 1.96 1sjbA1 GLU 219 HG3 -0.09 -0.00 -0.38 -0.04 2.34 1.82 1sjbA1 GLU 220 H 0.00 0.06 -0.21 -0.55 8.60 7.90 1sjbA1 GLU 220 HA -0.00 0.16 0.56 -0.75 4.29 4.24 1sjbA1 GLU 220 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.01 1sjbA1 GLU 220 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1sjbA1 GLU 220 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 1sjbA1 GLU 220 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1sjbA1 ASP 221 H 0.07 0.53 -0.31 -0.55 8.40 8.14 1sjbA1 ASP 221 HA 0.03 0.20 0.97 -0.75 4.63 5.08 1sjbA1 ASP 221 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 1sjbA1 ASP 221 HB3 -0.03 0.05 0.18 -0.04 2.70 2.86 1sjbA1 VAL 222 H 0.05 0.41 -0.01 -0.55 8.24 8.13 1sjbA1 VAL 222 HA 0.16 0.14 0.41 -0.75 4.13 4.09 1sjbA1 VAL 222 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1sjbA1 VAL 222 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 1sjbA1 VAL 222 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1sjbA1 LEU 223 H 0.03 0.13 0.06 -0.55 8.37 8.05 1sjbA1 LEU 223 HA 0.02 0.20 0.42 -0.75 4.35 4.24 1sjbA1 LEU 223 HB2 0.01 -0.06 0.05 -0.04 1.64 1.61 1sjbA1 LEU 223 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 1sjbA1 LEU 223 HG 0.01 -0.07 0.09 -0.04 1.64 1.63 1sjbA1 LEU 223 HD13 0.00 0.02 0.02 -0.04 0.93 0.92 1sjbA1 LEU 223 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1sjbA1 GLY 224 H 0.02 0.01 -0.58 -0.55 8.43 7.33 1sjbA1 GLY 224 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 1sjbA1 GLY 224 HA3 -0.07 -0.00 0.22 -0.51 4.01 3.64 1sjbA1 HIS 225 H 0.09 0.33 -0.19 -0.55 8.41 8.10 1sjbA1 HIS 225 HA 0.01 -0.07 0.38 -0.75 4.63 4.20 1sjbA1 HIS 225 HB2 -0.00 0.11 0.20 -0.04 3.26 3.54 1sjbA1 HIS 225 HB3 0.00 0.20 0.07 -0.04 3.20 3.44 1sjbA1 HIS 225 HD2 0.02 0.05 0.01 -0.04 6.97 7.01 1sjbA1 HIS 225 HE1 0.01 0.23 -0.30 -0.04 7.75 7.64 1sjbA1 ALA 226 H 0.08 0.39 -0.12 -0.55 8.40 8.21 1sjbA1 ALA 226 HA 0.04 0.32 0.51 -0.75 4.34 4.45 1sjbA1 ALA 226 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1sjbA1 GLU 227 H 0.01 0.43 -0.22 -0.55 8.60 8.28 1sjbA1 GLU 227 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1sjbA1 GLU 227 HB2 -0.01 0.11 0.22 -0.04 2.09 2.37 1sjbA1 GLU 227 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.83 1sjbA1 GLU 227 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 1sjbA1 GLU 227 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.20 1sjbA1 LEU 228 H -0.01 0.70 -0.03 -0.55 8.37 8.48 1sjbA1 LEU 228 HA -0.01 -0.05 0.42 -0.75 4.35 3.95 1sjbA1 LEU 228 HB2 -0.06 -0.11 0.04 -0.04 1.64 1.47 1sjbA1 LEU 228 HB3 -0.01 0.12 0.21 -0.04 1.64 1.91 1sjbA1 LEU 228 HG 0.01 0.12 -0.26 -0.04 1.64 1.47 1sjbA1 LEU 228 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1sjbA1 LEU 228 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.61 1sjbA1 ALA 229 H 0.03 0.82 -0.15 -0.55 8.40 8.56 1sjbA1 ALA 229 HA 0.02 -0.01 0.33 -0.75 4.34 3.94 1sjbA1 ALA 229 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1sjbA1 ARG 230 H 0.01 0.38 -0.71 -0.55 8.46 7.59 1sjbA1 ARG 230 HA 0.00 0.09 0.62 -0.75 4.34 4.30 1sjbA1 ARG 230 HB2 0.00 0.22 0.21 -0.04 1.90 2.28 1sjbA1 ARG 230 HB3 0.00 -0.13 0.07 -0.04 1.80 1.69 1sjbA1 ARG 230 HG2 0.00 -0.07 0.06 -0.04 1.67 1.63 1sjbA1 ARG 230 HG3 0.01 0.11 0.02 -0.04 1.67 1.77 1sjbA1 ARG 230 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1sjbA1 ARG 230 HD3 0.00 -0.09 0.01 -0.04 3.22 3.10 1sjbA1 ARG 231 H 0.00 0.68 -0.18 -0.55 8.46 8.40 1sjbA1 ARG 231 HA -0.00 0.17 0.99 -0.75 4.34 4.74 1sjbA1 ARG 231 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1sjbA1 ARG 231 HB3 -0.01 -0.14 0.09 -0.04 1.80 1.70 1sjbA1 ARG 231 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1sjbA1 ARG 231 HG3 -0.00 0.08 -0.21 -0.04 1.67 1.50 1sjbA1 ARG 231 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1sjbA1 ARG 231 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1sjbA1 ILE 232 H 0.00 0.39 -0.08 -0.55 8.25 8.01 1sjbA1 ILE 232 HA -0.01 0.17 0.93 -0.75 4.18 4.52 1sjbA1 ILE 232 HB -0.01 -0.20 0.04 -0.04 1.89 1.68 1sjbA1 ILE 232 HG12 -0.00 0.10 -0.17 -0.04 1.49 1.38 1sjbA1 ILE 232 HG13 0.01 0.22 -0.28 -0.04 1.21 1.11 1sjbA1 ILE 232 HG23 -0.02 -0.06 -0.30 -0.04 0.93 0.51 1sjbA1 ILE 232 HD13 -0.01 -0.06 -0.18 -0.04 0.88 0.59 1sjbA1 GLN 233 H -0.01 0.05 0.16 -0.55 8.47 8.12 1sjbA1 GLN 233 HA -0.00 0.20 0.53 -0.75 4.36 4.34 1sjbA1 GLN 233 HB2 -0.02 -0.12 0.20 -0.04 2.15 2.17 1sjbA1 GLN 233 HB3 -0.01 0.09 0.01 -0.04 2.02 2.07 1sjbA1 GLN 233 HG2 -0.01 0.04 0.03 -0.04 2.40 2.41 1sjbA1 GLN 233 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.27 1sjbA1 GLN 233 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 1sjbA1 GLN 233 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1sjbA1 THR 234 H 0.00 -0.08 -0.08 -0.55 8.28 7.58 1sjbA1 THR 234 HA 0.01 0.24 0.38 -0.75 4.39 4.27 1sjbA1 THR 234 HB 0.01 -0.09 -0.10 -0.04 4.32 4.10 1sjbA1 THR 234 HG23 0.03 0.05 -0.33 -0.04 1.22 0.93 1sjbA1 PRO 235 HA 0.03 0.08 0.42 -0.51 4.44 4.45 1sjbA1 PRO 235 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 1sjbA1 PRO 235 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 1sjbA1 PRO 235 HG2 0.02 0.24 0.07 -0.04 2.03 2.32 1sjbA1 PRO 235 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 1sjbA1 PRO 235 HD2 0.02 0.10 -0.02 -0.04 3.68 3.74 1sjbA1 PRO 235 HD3 0.01 0.38 0.27 -0.04 3.65 4.27 1sjbA1 ILE 236 H 0.04 0.18 0.16 -0.55 8.25 8.08 1sjbA1 ILE 236 HA 0.06 0.18 0.89 -0.75 4.18 4.57 1sjbA1 ILE 236 HB 0.04 0.03 0.02 -0.04 1.89 1.95 1sjbA1 ILE 236 HG12 0.05 0.10 -0.07 -0.04 1.49 1.52 1sjbA1 ILE 236 HG13 0.06 0.08 0.00 -0.04 1.21 1.31 1sjbA1 ILE 236 HG23 0.10 -0.04 -0.02 -0.04 0.93 0.93 1sjbA1 ILE 236 HD13 0.11 -0.03 -0.09 -0.04 0.88 0.82 1sjbA1 CYS 237 H 0.07 0.66 0.46 -0.55 8.50 9.14 1sjbA1 CYS 237 HA 0.05 0.42 1.05 -0.75 4.58 5.34 1sjbA1 CYS 237 HB2 0.19 0.10 -0.24 -0.04 2.97 2.98 1sjbA1 CYS 237 HB3 0.17 -0.13 -0.22 -0.04 2.97 2.75 1sjbA1 LEU 238 H -0.05 0.41 0.28 -0.55 8.37 8.46 1sjbA1 LEU 238 HA -0.11 0.04 1.08 -0.75 4.35 4.61 1sjbA1 LEU 238 HB2 -0.12 0.08 0.02 -0.04 1.64 1.58 1sjbA1 LEU 238 HB3 -0.15 -0.14 -0.11 -0.04 1.64 1.20 1sjbA1 LEU 238 HG -0.17 0.10 -0.20 -0.04 1.64 1.33 1sjbA1 LEU 238 HD13 -0.19 0.02 -0.18 -0.04 0.93 0.54 1sjbA1 LEU 238 HD23 -0.63 0.03 -0.04 -0.04 0.89 0.20 1sjbA1 ASP 239 H -0.04 0.01 0.11 -0.55 8.40 7.93 1sjbA1 ASP 239 HA -0.09 0.33 0.84 -0.75 4.63 4.96 1sjbA1 ASP 239 HB2 0.01 0.09 -0.07 -0.04 2.71 2.70 1sjbA1 ASP 239 HB3 0.09 -0.12 0.14 -0.04 2.70 2.76 1sjbA1 GLU 240 H 0.01 0.12 0.13 -0.55 8.60 8.32 1sjbA1 GLU 240 HA -0.13 0.07 0.28 -0.75 4.29 3.76 1sjbA1 GLU 240 HB2 -0.10 -0.05 0.14 -0.04 2.09 2.04 1sjbA1 GLU 240 HB3 -0.22 0.03 0.01 -0.04 1.99 1.77 1sjbA1 GLU 240 HG2 -0.47 0.20 0.05 -0.04 2.34 2.08 1sjbA1 GLU 240 HG3 -1.17 -0.03 0.03 -0.04 2.34 1.13 1sjbA1 SER 241 H -0.08 -0.04 -0.24 -0.55 8.46 7.55 1sjbA1 SER 241 HA -0.07 0.12 0.37 -0.75 4.49 4.15 1sjbA1 SER 241 HB2 -0.13 -0.07 -0.12 -0.04 3.95 3.59 1sjbA1 SER 241 HB3 -0.08 0.00 0.01 -0.04 3.93 3.82 1sjbA1 ILE 242 H -0.07 0.51 -0.57 -0.55 8.25 7.58 1sjbA1 ILE 242 HA -0.06 0.04 0.73 -0.75 4.18 4.13 1sjbA1 ILE 242 HB -0.08 0.14 0.13 -0.04 1.89 2.03 1sjbA1 ILE 242 HG12 -0.10 -0.16 -0.29 -0.04 1.49 0.90 1sjbA1 ILE 242 HG13 -0.10 0.07 -0.09 -0.04 1.21 1.05 1sjbA1 ILE 242 HG23 -0.07 -0.03 -0.22 -0.04 0.93 0.57 1sjbA1 ILE 242 HD13 -0.08 0.01 -0.29 -0.04 0.88 0.47 1sjbA1 VAL 243 H -0.04 0.25 0.13 -0.55 8.24 8.02 1sjbA1 VAL 243 HA -0.03 0.23 0.56 -0.75 4.13 4.14 1sjbA1 VAL 243 HB -0.03 -0.01 0.12 -0.04 2.12 2.16 1sjbA1 VAL 243 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 1sjbA1 VAL 243 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.85 1sjbA1 SER 244 H -0.04 0.14 0.01 -0.55 8.46 8.03 1sjbA1 SER 244 HA -0.02 0.24 0.45 -0.75 4.49 4.40 1sjbA1 SER 244 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 1sjbA1 SER 244 HB3 -0.02 0.22 -0.19 -0.04 3.93 3.90 1sjbA1 ALA 245 H -0.01 0.25 0.11 -0.55 8.40 8.20 1sjbA1 ALA 245 HA -0.02 0.14 0.44 -0.75 4.34 4.15 1sjbA1 ALA 245 HB3 0.00 0.05 -0.02 -0.04 1.41 1.40 1sjbA1 ARG 246 H -0.01 0.11 -0.13 -0.55 8.46 7.87 1sjbA1 ARG 246 HA -0.02 0.13 0.34 -0.75 4.34 4.04 1sjbA1 ARG 246 HB2 -0.01 0.05 0.07 -0.04 1.90 1.96 1sjbA1 ARG 246 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 1sjbA1 ARG 246 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.38 1sjbA1 ARG 246 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 1sjbA1 ARG 246 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1sjbA1 ARG 246 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1sjbA1 ALA 247 H -0.03 0.00 -0.35 -0.55 8.40 7.47 1sjbA1 ALA 247 HA -0.04 0.07 0.37 -0.75 4.34 3.99 1sjbA1 ALA 247 HB3 -0.04 0.08 0.14 -0.04 1.41 1.55 1sjbA1 ALA 248 H -0.05 0.48 -0.25 -0.55 8.40 8.04 1sjbA1 ALA 248 HA -0.08 -0.01 0.27 -0.75 4.34 3.77 1sjbA1 ALA 248 HB3 -0.06 0.07 0.05 -0.04 1.41 1.43 1sjbA1 ALA 249 H -0.06 0.60 -0.10 -0.55 8.40 8.30 1sjbA1 ALA 249 HA -0.23 0.07 0.29 -0.75 4.34 3.71 1sjbA1 ALA 249 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1sjbA1 ASP 250 H -0.06 0.77 -0.15 -0.55 8.40 8.42 1sjbA1 ASP 250 HA -0.05 -0.00 0.36 -0.75 4.63 4.18 1sjbA1 ASP 250 HB2 -0.04 0.14 0.20 -0.04 2.71 2.96 1sjbA1 ASP 250 HB3 -0.03 -0.08 -0.04 -0.04 2.70 2.50 1sjbA1 ALA 251 H -0.07 0.71 -0.06 -0.55 8.40 8.44 1sjbA1 ALA 251 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 1sjbA1 ALA 251 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.26 1sjbA1 ILE 252 H -0.12 0.60 -0.31 -0.55 8.25 7.86 1sjbA1 ILE 252 HA -0.08 0.08 0.52 -0.75 4.18 3.94 1sjbA1 ILE 252 HB -0.33 0.11 0.15 -0.04 1.89 1.78 1sjbA1 ILE 252 HG12 -0.10 0.06 -0.08 -0.04 1.49 1.33 1sjbA1 ILE 252 HG13 -0.13 0.02 -0.05 -0.04 1.21 1.01 1sjbA1 ILE 252 HG23 -0.19 0.02 -0.15 -0.04 0.93 0.57 1sjbA1 ILE 252 HD13 -0.16 -0.03 -0.18 -0.04 0.88 0.47 1sjbA1 LYS 253 H -0.14 0.63 0.01 -0.55 8.42 8.36 1sjbA1 LYS 253 HA -0.05 0.04 0.39 -0.75 4.32 3.94 1sjbA1 LYS 253 HB2 -0.07 0.15 0.24 -0.04 1.87 2.15 1sjbA1 LYS 253 HB3 -0.03 -0.07 -0.11 -0.04 1.79 1.54 1sjbA1 LYS 253 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.43 1sjbA1 LYS 253 HG3 -0.09 0.08 0.02 -0.04 1.46 1.44 1sjbA1 LYS 253 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 1sjbA1 LYS 253 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1sjbA1 LYS 253 HE2 -0.02 0.00 -0.16 -0.04 2.99 2.77 1sjbA1 LYS 253 HE3 -0.04 -0.04 -0.21 -0.04 2.99 2.65 1sjbA1 LEU 254 H -0.04 0.35 -0.46 -0.55 8.37 7.67 1sjbA1 LEU 254 HA -0.01 0.11 0.65 -0.75 4.35 4.34 1sjbA1 LEU 254 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 1sjbA1 LEU 254 HB3 -0.00 -0.10 0.07 -0.04 1.64 1.57 1sjbA1 LEU 254 HG -0.03 0.22 0.00 -0.04 1.64 1.79 1sjbA1 LEU 254 HD13 -0.01 -0.06 -0.09 -0.04 0.93 0.72 1sjbA1 LEU 254 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1sjbA1 GLY 255 H -0.03 0.62 -0.50 -0.55 8.43 7.97 1sjbA1 GLY 255 HA2 -0.01 0.11 0.36 -0.51 4.01 3.96 1sjbA1 GLY 255 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1sjbA1 ALA 256 H -0.02 0.70 -0.05 -0.55 8.40 8.48 1sjbA1 ALA 256 HA 0.04 0.20 0.77 -0.75 4.34 4.59 1sjbA1 ALA 256 HB3 0.02 -0.06 -0.01 -0.04 1.41 1.33 1sjbA1 VAL 257 H -0.02 0.29 -0.11 -0.55 8.24 7.85 1sjbA1 VAL 257 HA -0.01 0.11 0.52 -0.75 4.13 3.99 1sjbA1 VAL 257 HB -0.07 -0.08 -0.30 -0.04 2.12 1.63 1sjbA1 VAL 257 HG13 -0.06 0.00 -0.35 -0.04 0.97 0.52 1sjbA1 VAL 257 HG23 -0.04 -0.07 -0.06 -0.04 0.95 0.74 1sjbA1 GLN 258 H 0.01 0.58 0.31 -0.55 8.47 8.82 1sjbA1 GLN 258 HA 0.00 0.23 1.02 -0.75 4.36 4.86 1sjbA1 GLN 258 HB2 0.03 -0.03 0.12 -0.04 2.15 2.22 1sjbA1 GLN 258 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1sjbA1 GLN 258 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 1sjbA1 GLN 258 HG3 0.01 -0.05 -0.21 -0.04 2.39 2.09 1sjbA1 GLN 258 HE21 0.01 0.03 0.00 -0.04 6.97 6.98 1sjbA1 GLN 258 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1sjbA1 ILE 259 H 0.03 0.26 0.35 -0.55 8.25 8.34 1sjbA1 ILE 259 HA 0.04 0.36 0.86 -0.75 4.18 4.69 1sjbA1 ILE 259 HB 0.15 -0.11 -0.04 -0.04 1.89 1.85 1sjbA1 ILE 259 HG12 0.10 0.03 -0.07 -0.04 1.49 1.50 1sjbA1 ILE 259 HG13 0.06 0.07 -0.56 -0.04 1.21 0.75 1sjbA1 ILE 259 HG23 0.33 -0.01 -0.32 -0.04 0.93 0.89 1sjbA1 ILE 259 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1sjbA1 VAL 260 H -0.02 0.76 0.24 -0.55 8.24 8.67 1sjbA1 VAL 260 HA -0.11 0.08 1.12 -0.75 4.13 4.47 1sjbA1 VAL 260 HB -0.12 0.11 -0.05 -0.04 2.12 2.02 1sjbA1 VAL 260 HG13 -0.15 -0.03 -0.31 -0.04 0.97 0.43 1sjbA1 VAL 260 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1sjbA1 ASN 261 H -0.28 0.44 0.24 -0.55 8.53 8.38 1sjbA1 ASN 261 HA -1.21 0.28 0.75 -0.75 4.76 3.82 1sjbA1 ASN 261 HB2 -0.94 0.02 -0.11 -0.04 2.88 1.82 1sjbA1 ASN 261 HB3 -0.35 0.01 0.14 -0.04 2.79 2.55 1sjbA1 ASN 261 HD21 -0.25 -0.12 -0.10 -0.04 7.03 6.52 1sjbA1 ASN 261 HD22 -0.41 0.03 -0.15 -0.04 7.74 7.18 1sjbA1 ILE 262 H -0.36 0.76 0.25 -0.55 8.25 8.35 1sjbA1 ILE 262 HA -0.14 0.21 0.97 -0.75 4.18 4.47 1sjbA1 ILE 262 HB 0.12 0.03 -0.02 -0.04 1.89 1.97 1sjbA1 ILE 262 HG12 -0.14 0.02 -0.39 -0.04 1.49 0.94 1sjbA1 ILE 262 HG13 -0.23 0.08 -0.22 -0.04 1.21 0.80 1sjbA1 ILE 262 HG23 0.03 -0.02 -0.32 -0.04 0.93 0.59 1sjbA1 ILE 262 HD13 -0.06 0.02 -0.22 -0.04 0.88 0.58 1sjbA1 LYS 263 H -0.09 0.33 0.03 -0.55 8.42 8.14 1sjbA1 LYS 263 HA -0.08 0.23 0.69 -0.75 4.32 4.40 1sjbA1 LYS 263 HB2 -0.04 0.15 0.02 -0.04 1.87 1.95 1sjbA1 LYS 263 HB3 -0.05 -0.27 -0.03 -0.04 1.79 1.40 1sjbA1 LYS 263 HG2 -0.08 0.03 -0.26 -0.04 1.46 1.11 1sjbA1 LYS 263 HG3 -0.10 0.03 -0.29 -0.04 1.46 1.05 1sjbA1 LYS 263 HD2 -0.01 -0.02 -0.14 -0.04 1.69 1.48 1sjbA1 LYS 263 HD3 -0.16 0.00 -0.21 -0.04 1.68 1.27 1sjbA1 LYS 263 HE2 -0.06 -0.06 -0.11 -0.04 2.99 2.73 1sjbA1 LYS 263 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.82 1sjbA1 PRO 264 HA -0.21 0.16 0.29 -0.51 4.44 4.18 1sjbA1 PRO 264 HB2 -1.07 -0.03 -0.14 -0.04 2.28 1.00 1sjbA1 PRO 264 HB3 -0.89 0.06 -0.11 -0.04 2.02 1.04 1sjbA1 PRO 264 HG2 -0.30 0.05 -0.02 -0.04 2.03 1.71 1sjbA1 PRO 264 HG3 -0.20 0.15 -0.04 -0.04 2.03 1.90 1sjbA1 PRO 264 HD2 -0.10 0.08 0.14 -0.04 3.68 3.76 1sjbA1 PRO 264 HD3 -0.06 0.40 0.01 -0.04 3.65 3.95 1sjbA1 GLY 265 H -0.13 0.15 -0.25 -0.55 8.43 7.65 1sjbA1 GLY 265 HA2 -0.05 0.09 0.45 -0.51 4.01 3.99 1sjbA1 GLY 265 HA3 -0.03 0.00 0.23 -0.51 4.01 3.70 1sjbA1 ARG 266 H -0.03 0.07 -0.28 -0.55 8.46 7.66 1sjbA1 ARG 266 HA 0.05 -0.06 0.32 -0.75 4.34 3.90 1sjbA1 ARG 266 HB2 0.06 -0.12 0.00 -0.04 1.90 1.80 1sjbA1 ARG 266 HB3 0.00 0.19 0.04 -0.04 1.80 1.98 1sjbA1 ARG 266 HG2 0.03 0.07 -0.15 -0.04 1.67 1.58 1sjbA1 ARG 266 HG3 0.18 -0.12 -0.05 -0.04 1.67 1.64 1sjbA1 ARG 266 HD2 0.04 0.01 -0.24 -0.04 3.22 2.99 1sjbA1 ARG 266 HD3 0.18 -0.18 -0.25 -0.04 3.22 2.93 1sjbA1 VAL 267 H -0.05 0.28 -0.39 -0.55 8.24 7.53 1sjbA1 VAL 267 HA -0.02 0.40 0.61 -0.75 4.13 4.37 1sjbA1 VAL 267 HB -0.03 -0.10 -0.17 -0.04 2.12 1.79 1sjbA1 VAL 267 HG13 -0.04 0.04 -0.23 -0.04 0.97 0.70 1sjbA1 VAL 267 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.60 1sjbA1 GLY 268 H -0.03 0.14 -0.45 -0.55 8.43 7.55 1sjbA1 GLY 268 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 1sjbA1 GLY 268 HA3 0.00 0.19 0.79 -0.51 4.01 4.48 1sjbA1 GLY 269 H -0.07 0.74 0.20 -0.55 8.43 8.75 1sjbA1 GLY 269 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1sjbA1 GLY 269 HA3 0.03 0.24 1.01 -0.51 4.01 4.79 1sjbA1 TYR 270 H 0.24 0.22 0.13 -0.55 8.29 8.33 1sjbA1 TYR 270 HA 0.04 0.09 0.49 -0.75 4.56 4.42 1sjbA1 TYR 270 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 1sjbA1 TYR 270 HB3 -0.04 0.12 0.02 -0.04 2.98 3.04 1sjbA1 TYR 270 HD2 0.13 0.04 0.03 -0.04 7.15 7.31 1sjbA1 TYR 270 HE2 0.09 0.05 -0.17 -0.04 6.85 6.78 1sjbA1 LEU 271 H 0.06 0.09 -0.14 -0.55 8.37 7.84 1sjbA1 LEU 271 HA 0.02 0.16 0.32 -0.75 4.35 4.09 1sjbA1 LEU 271 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 1sjbA1 LEU 271 HB3 0.00 0.08 -0.02 -0.04 1.64 1.66 1sjbA1 LEU 271 HG 0.01 -0.08 0.01 -0.04 1.64 1.53 1sjbA1 LEU 271 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1sjbA1 LEU 271 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.69 1sjbA1 GLU 272 H 0.01 0.12 -0.41 -0.55 8.60 7.77 1sjbA1 GLU 272 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1sjbA1 GLU 272 HB2 0.00 0.06 -0.07 -0.04 2.09 2.04 1sjbA1 GLU 272 HB3 -0.01 0.09 -0.25 -0.04 1.99 1.78 1sjbA1 GLU 272 HG2 -0.01 0.32 0.01 -0.04 2.34 2.62 1sjbA1 GLU 272 HG3 -0.01 -0.11 -0.20 -0.04 2.34 1.98 1sjbA1 ALA 273 H -0.01 0.33 -0.46 -0.55 8.40 7.71 1sjbA1 ALA 273 HA 0.01 -0.02 0.21 -0.75 4.34 3.78 1sjbA1 ALA 273 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1sjbA1 ARG 274 H 0.05 0.43 -0.24 -0.55 8.46 8.15 1sjbA1 ARG 274 HA 0.09 0.06 0.31 -0.75 4.34 4.06 1sjbA1 ARG 274 HB2 0.04 0.01 0.12 -0.04 1.90 2.02 1sjbA1 ARG 274 HB3 0.03 0.09 0.13 -0.04 1.80 2.02 1sjbA1 ARG 274 HG2 0.04 -0.06 0.05 -0.04 1.67 1.66 1sjbA1 ARG 274 HG3 -0.00 0.16 0.08 -0.04 1.67 1.87 1sjbA1 ARG 274 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.06 1sjbA1 ARG 274 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1sjbA1 ARG 275 H 0.04 0.36 -0.27 -0.55 8.46 8.03 1sjbA1 ARG 275 HA 0.05 0.04 0.41 -0.75 4.34 4.09 1sjbA1 ARG 275 HB2 0.02 0.19 0.23 -0.04 1.90 2.30 1sjbA1 ARG 275 HB3 0.02 -0.11 0.05 -0.04 1.80 1.72 1sjbA1 ARG 275 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1sjbA1 ARG 275 HG3 0.02 0.23 0.08 -0.04 1.67 1.96 1sjbA1 ARG 275 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 1sjbA1 ARG 275 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 1sjbA1 VAL 276 H 0.03 0.62 -0.11 -0.55 8.24 8.23 1sjbA1 VAL 276 HA -0.00 -0.10 0.34 -0.75 4.13 3.61 1sjbA1 VAL 276 HB 0.01 0.19 0.03 -0.04 2.12 2.31 1sjbA1 VAL 276 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.60 1sjbA1 VAL 276 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.66 1sjbA1 HIS 277 H 0.14 0.66 -0.27 -0.55 8.41 8.39 1sjbA1 HIS 277 HA -0.13 -0.01 0.33 -0.75 4.63 4.07 1sjbA1 HIS 277 HB2 0.04 -0.06 0.00 -0.04 3.26 3.20 1sjbA1 HIS 277 HB3 0.06 0.26 0.21 -0.04 3.20 3.69 1sjbA1 HIS 277 HD2 -0.57 0.02 -0.16 -0.04 6.97 6.22 1sjbA1 HIS 277 HE1 0.08 0.07 -0.03 -0.04 7.75 7.83 1sjbA1 ASP 278 H 0.15 0.60 -0.11 -0.55 8.40 8.50 1sjbA1 ASP 278 HA -0.02 0.03 0.42 -0.75 4.63 4.31 1sjbA1 ASP 278 HB2 0.07 0.00 0.15 -0.04 2.71 2.89 1sjbA1 ASP 278 HB3 0.05 -0.04 0.03 -0.04 2.70 2.70 1sjbA1 VAL 279 H 0.02 0.60 -0.08 -0.55 8.24 8.24 1sjbA1 VAL 279 HA 0.06 -0.00 0.37 -0.75 4.13 3.80 1sjbA1 VAL 279 HB 0.01 0.09 0.17 -0.04 2.12 2.36 1sjbA1 VAL 279 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1sjbA1 VAL 279 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 1sjbA1 CYS 280 H -0.04 0.64 -0.20 -0.55 8.50 8.35 1sjbA1 CYS 280 HA 0.00 -0.04 0.31 -0.75 4.58 4.10 1sjbA1 CYS 280 HB2 -0.16 0.11 0.12 -0.04 2.97 2.99 1sjbA1 CYS 280 HB3 -0.11 0.28 -0.08 -0.04 2.97 3.01 1sjbA1 ALA 281 H -0.18 0.66 -0.08 -0.55 8.40 8.25 1sjbA1 ALA 281 HA -0.12 0.03 0.34 -0.75 4.34 3.83 1sjbA1 ALA 281 HB3 -0.18 0.04 0.11 -0.04 1.41 1.33 1sjbA1 ALA 282 H -0.05 0.74 -0.07 -0.55 8.40 8.48 1sjbA1 ALA 282 HA -0.08 -0.02 0.45 -0.75 4.34 3.94 1sjbA1 ALA 282 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 1sjbA1 HIS 283 H 0.06 0.44 -0.50 -0.55 8.41 7.86 1sjbA1 HIS 283 HA -0.02 0.13 0.86 -0.75 4.63 4.84 1sjbA1 HIS 283 HB2 -0.04 0.08 0.07 -0.04 3.26 3.33 1sjbA1 HIS 283 HB3 -0.03 -0.04 0.11 -0.04 3.20 3.20 1sjbA1 HIS 283 HD2 -0.02 0.02 0.01 -0.04 6.97 6.94 1sjbA1 HIS 283 HE1 -0.02 -0.11 -0.04 -0.04 7.75 7.54 1sjbA1 GLY 284 H -0.00 0.53 -0.19 -0.55 8.43 8.22 1sjbA1 GLY 284 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1sjbA1 GLY 284 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 1sjbA1 ILE 285 H 0.00 0.46 -0.16 -0.55 8.25 8.01 1sjbA1 ILE 285 HA -0.00 0.29 0.74 -0.75 4.18 4.46 1sjbA1 ILE 285 HB -0.03 -0.15 0.02 -0.04 1.89 1.69 1sjbA1 ILE 285 HG12 0.03 0.10 -0.27 -0.04 1.49 1.31 1sjbA1 ILE 285 HG13 -0.04 -0.15 -0.13 -0.04 1.21 0.85 1sjbA1 ILE 285 HG23 -0.04 0.04 -0.38 -0.04 0.93 0.51 1sjbA1 ILE 285 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1sjbA1 PRO 286 HA -0.04 0.11 0.58 -0.51 4.44 4.58 1sjbA1 PRO 286 HB2 0.07 -0.05 -0.01 -0.04 2.28 2.25 1sjbA1 PRO 286 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1sjbA1 PRO 286 HG2 0.04 0.01 0.09 -0.04 2.03 2.12 1sjbA1 PRO 286 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1sjbA1 PRO 286 HD2 0.02 0.37 0.43 -0.04 3.68 4.46 1sjbA1 PRO 286 HD3 0.01 0.44 0.30 -0.04 3.65 4.35 1sjbA1 VAL 287 H -0.08 0.45 0.31 -0.55 8.24 8.37 1sjbA1 VAL 287 HA -0.07 0.25 1.09 -0.75 4.13 4.65 1sjbA1 VAL 287 HB -0.36 -0.05 0.04 -0.04 2.12 1.70 1sjbA1 VAL 287 HG13 -0.21 0.02 -0.25 -0.04 0.97 0.50 1sjbA1 VAL 287 HG23 -0.83 -0.01 -0.30 -0.04 0.95 -0.24 1sjbA1 TRP 288 H -0.24 0.47 0.29 -0.55 7.97 7.95 1sjbA1 TRP 288 HA 0.28 0.16 0.58 -0.75 4.62 4.88 1sjbA1 TRP 288 HB2 0.11 0.17 -0.25 -0.04 3.23 3.22 1sjbA1 TRP 288 HB3 0.06 0.04 -0.28 -0.04 3.23 3.01 1sjbA1 TRP 288 HD1 0.00 0.04 -0.39 -0.04 7.22 6.82 1sjbA1 TRP 288 HE1 0.01 -0.03 -0.35 -0.04 10.20 9.79 1sjbA1 TRP 288 HE3 0.07 0.12 -0.24 -0.04 7.59 7.50 1sjbA1 TRP 288 HZ2 0.03 -0.05 -0.23 -0.04 7.44 7.15 1sjbA1 TRP 288 HZ3 0.03 -0.17 -0.04 -0.04 7.13 6.91 1sjbA1 TRP 288 HH2 0.04 -0.09 -0.17 -0.04 7.19 6.93 1sjbA1 CYS 289 H 0.60 0.25 0.10 -0.55 8.50 8.91 1sjbA1 CYS 289 HA 0.22 0.13 0.65 -0.75 4.58 4.82 1sjbA1 CYS 289 HB2 0.13 0.07 0.09 -0.04 2.97 3.22 1sjbA1 CYS 289 HB3 0.18 -0.08 -0.02 -0.04 2.97 3.01 1sjbA1 GLY 290 H -0.07 0.65 0.24 -0.55 8.43 8.69 1sjbA1 GLY 290 HA2 0.06 0.11 0.72 -0.51 4.01 4.39 1sjbA1 GLY 290 HA3 -0.17 -0.05 0.15 -0.51 4.01 3.43 1sjbA1 GLY 291 H 0.06 0.22 0.17 -0.55 8.43 8.33 1sjbA1 GLY 291 HA2 -0.01 0.15 0.89 -0.51 4.01 4.53 1sjbA1 GLY 291 HA3 0.02 0.20 0.31 -0.51 4.01 4.02 1sjbA1 MET 292 H -0.05 0.11 -0.03 -0.55 8.47 7.95 1sjbA1 MET 292 HA -0.11 0.29 0.95 -0.75 4.52 4.90 1sjbA1 MET 292 HB2 -0.07 -0.11 0.05 -0.04 2.15 1.97 1sjbA1 MET 292 HB3 -0.11 0.15 0.16 -0.04 2.03 2.18 1sjbA1 MET 292 HG2 -0.13 -0.06 -0.50 -0.04 2.63 1.89 1sjbA1 MET 292 HG3 -0.16 -0.11 -0.10 -0.04 2.56 2.15 1sjbA1 MET 292 HE3 -0.52 0.02 -0.03 -0.04 2.10 1.52 1sjbA1 ILE 293 H -0.21 0.15 -0.23 -0.55 8.25 7.41 1sjbA1 ILE 293 HA -0.62 0.07 0.24 -0.75 4.18 3.11 1sjbA1 ILE 293 HB -0.28 0.14 -0.17 -0.04 1.89 1.54 1sjbA1 ILE 293 HG12 -1.16 0.06 -0.06 -0.04 1.49 0.28 1sjbA1 ILE 293 HG13 -0.32 -0.13 -0.31 -0.04 1.21 0.41 1sjbA1 ILE 293 HG23 -0.92 0.01 0.02 -0.04 0.93 -0.01 1sjbA1 ILE 293 HD13 -0.23 0.02 -0.11 -0.04 0.88 0.52 1sjbA1 GLU 294 H -0.06 -0.07 -0.23 -0.55 8.60 7.69 1sjbA1 GLU 294 HA 0.04 0.21 0.42 -0.75 4.29 4.21 1sjbA1 GLU 294 HB2 0.01 0.05 -0.06 -0.04 2.09 2.05 1sjbA1 GLU 294 HB3 0.04 -0.26 0.12 -0.04 1.99 1.85 1sjbA1 GLU 294 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.20 1sjbA1 GLU 294 HG3 -0.01 0.23 -0.20 -0.04 2.34 2.33 1sjbA1 THR 295 H 0.05 -0.00 0.10 -0.55 8.28 7.88 1sjbA1 THR 295 HA 0.13 0.31 0.54 -0.75 4.39 4.62 1sjbA1 THR 295 HB -0.04 -0.08 0.15 -0.04 4.32 4.31 1sjbA1 THR 295 HG23 -0.07 0.07 -0.01 -0.04 1.22 1.16 1sjbA1 GLY 296 H 0.05 0.16 0.05 -0.55 8.43 8.14 1sjbA1 GLY 296 HA2 0.17 0.16 0.25 -0.51 4.01 4.08 1sjbA1 GLY 296 HA3 0.17 0.13 0.17 -0.51 4.01 3.97 1sjbA1 LEU 297 H -0.00 -0.06 -0.59 -0.55 8.37 7.16 1sjbA1 LEU 297 HA -0.04 0.18 0.32 -0.75 4.35 4.06 1sjbA1 LEU 297 HB2 0.01 -0.13 -0.05 -0.04 1.64 1.42 1sjbA1 LEU 297 HB3 0.02 0.07 -0.19 -0.04 1.64 1.50 1sjbA1 LEU 297 HG -0.12 -0.10 -0.16 -0.04 1.64 1.22 1sjbA1 LEU 297 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 1sjbA1 LEU 297 HD23 -0.20 0.03 -0.24 -0.04 0.89 0.44 1sjbA1 GLY 298 H 0.02 -0.00 -0.17 -0.55 8.43 7.73 1sjbA1 GLY 298 HA2 0.06 0.07 0.36 -0.51 4.01 4.00 1sjbA1 GLY 298 HA3 0.05 -0.01 0.24 -0.51 4.01 3.78 1sjbA1 ARG 299 H -0.03 0.58 -0.19 -0.55 8.46 8.27 1sjbA1 ARG 299 HA -0.14 0.02 0.22 -0.75 4.34 3.68 1sjbA1 ARG 299 HB2 -0.08 0.07 -0.14 -0.04 1.90 1.71 1sjbA1 ARG 299 HB3 -0.30 -0.01 -0.06 -0.04 1.80 1.39 1sjbA1 ARG 299 HG2 -1.01 0.04 -0.18 -0.04 1.67 0.48 1sjbA1 ARG 299 HG3 -0.30 -0.02 -0.05 -0.04 1.67 1.26 1sjbA1 ARG 299 HD2 0.01 -0.16 -0.11 -0.04 3.22 2.91 1sjbA1 ARG 299 HD3 -0.05 0.43 -0.15 -0.04 3.22 3.40 1sjbA1 ALA 300 H -0.13 0.43 -0.51 -0.55 8.40 7.64 1sjbA1 ALA 300 HA -0.22 0.09 0.41 -0.75 4.34 3.86 1sjbA1 ALA 300 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 1sjbA1 ALA 301 H -0.18 0.41 -0.06 -0.55 8.40 8.02 1sjbA1 ALA 301 HA -0.22 0.12 0.74 -0.75 4.34 4.22 1sjbA1 ALA 301 HB3 -0.68 -0.02 0.12 -0.04 1.41 0.79 1sjbA1 ASN 302 H -0.03 0.48 -0.25 -0.55 8.53 8.19 1sjbA1 ASN 302 HA 0.19 -0.01 0.45 -0.75 4.76 4.64 1sjbA1 ASN 302 HB2 -0.04 0.13 0.03 -0.04 2.88 2.96 1sjbA1 ASN 302 HB3 0.02 0.04 -0.09 -0.04 2.79 2.71 1sjbA1 ASN 302 HD21 0.03 -0.21 -0.05 -0.04 7.03 6.77 1sjbA1 ASN 302 HD22 0.01 0.11 -0.06 -0.04 7.74 7.76 1sjbA1 VAL 303 H -0.14 0.52 -0.10 -0.55 8.24 7.97 1sjbA1 VAL 303 HA -0.08 0.05 0.26 -0.75 4.13 3.60 1sjbA1 VAL 303 HB -0.10 0.03 0.08 -0.04 2.12 2.09 1sjbA1 VAL 303 HG13 0.04 0.03 -0.45 -0.04 0.97 0.55 1sjbA1 VAL 303 HG23 -0.21 0.02 -0.10 -0.04 0.95 0.63 1sjbA1 ALA 304 H -0.03 0.35 -0.33 -0.55 8.40 7.85 1sjbA1 ALA 304 HA 0.00 0.07 0.31 -0.75 4.34 3.96 1sjbA1 ALA 304 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1sjbA1 LEU 305 H 0.02 0.42 -0.17 -0.55 8.37 8.10 1sjbA1 LEU 305 HA -0.10 0.01 0.31 -0.75 4.35 3.82 1sjbA1 LEU 305 HB2 0.20 -0.05 0.10 -0.04 1.64 1.85 1sjbA1 LEU 305 HB3 0.01 0.10 0.13 -0.04 1.64 1.85 1sjbA1 LEU 305 HG -0.27 0.06 -0.33 -0.04 1.64 1.05 1sjbA1 LEU 305 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1sjbA1 LEU 305 HD23 0.14 -0.04 -0.09 -0.04 0.89 0.86 1sjbA1 ALA 306 H -0.24 0.70 -0.28 -0.55 8.40 8.03 1sjbA1 ALA 306 HA -1.44 -0.05 0.43 -0.75 4.34 2.52 1sjbA1 ALA 306 HB3 -0.14 -0.00 0.07 -0.04 1.41 1.30 1sjbA1 SER 307 H -0.23 0.39 -0.84 -0.55 8.46 7.22 1sjbA1 SER 307 HA -0.02 0.17 0.69 -0.75 4.49 4.58 1sjbA1 SER 307 HB2 0.01 -0.17 0.05 -0.04 3.95 3.80 1sjbA1 SER 307 HB3 -0.03 0.07 -0.06 -0.04 3.93 3.87 1sjbA1 LEU 308 H -0.30 0.46 -0.18 -0.55 8.37 7.80 1sjbA1 LEU 308 HA 0.02 0.18 0.51 -0.75 4.35 4.30 1sjbA1 LEU 308 HB2 -0.06 0.19 0.15 -0.04 1.64 1.89 1sjbA1 LEU 308 HB3 -0.37 -0.17 0.03 -0.04 1.64 1.09 1sjbA1 LEU 308 HG -0.12 0.14 -0.05 -0.04 1.64 1.57 1sjbA1 LEU 308 HD13 -0.07 -0.03 -0.45 -0.04 0.93 0.33 1sjbA1 LEU 308 HD23 -0.29 0.02 0.03 -0.04 0.89 0.61 1sjbA1 PRO 309 HA 0.17 0.15 0.36 -0.51 4.44 4.61 1sjbA1 PRO 309 HB2 0.19 -0.01 -0.02 -0.04 2.28 2.40 1sjbA1 PRO 309 HB3 0.12 0.03 0.08 -0.04 2.02 2.21 1sjbA1 PRO 309 HG2 0.17 -0.00 0.09 -0.04 2.03 2.24 1sjbA1 PRO 309 HG3 0.10 0.11 0.10 -0.04 2.03 2.29 1sjbA1 PRO 309 HD2 0.06 0.03 0.18 -0.04 3.68 3.90 1sjbA1 PRO 309 HD3 0.06 0.32 0.24 -0.04 3.65 4.23 1sjbA1 ASN 310 H 0.99 0.05 -0.24 -0.55 8.53 8.79 1sjbA1 ASN 310 HA 0.07 0.20 0.55 -0.75 4.76 4.82 1sjbA1 ASN 310 HB2 -0.33 -0.02 0.02 -0.04 2.88 2.51 1sjbA1 ASN 310 HB3 -0.70 -0.04 -0.03 -0.04 2.79 1.98 1sjbA1 ASN 310 HD21 -0.16 0.53 -0.12 -0.04 7.03 7.24 1sjbA1 ASN 310 HD22 -0.40 -0.01 0.02 -0.04 7.74 7.31 1sjbA1 PHE 311 H 0.63 0.27 -0.56 -0.55 8.34 8.13 1sjbA1 PHE 311 HA 0.17 0.21 0.57 -0.75 4.62 4.82 1sjbA1 PHE 311 HB2 0.12 0.32 0.09 -0.04 3.15 3.65 1sjbA1 PHE 311 HB3 0.14 -0.02 0.15 -0.04 3.06 3.29 1sjbA1 PHE 311 HD2 0.16 -0.10 -0.10 -0.04 7.28 7.20 1sjbA1 PHE 311 HE2 -0.05 -0.07 -0.19 -0.04 7.38 7.03 1sjbA1 PHE 311 HZ 0.05 -0.12 -0.21 -0.04 7.32 7.01 1sjbA1 THR 312 H 0.11 0.42 0.39 -0.55 8.28 8.65 1sjbA1 THR 312 HA 0.12 0.16 0.66 -0.75 4.39 4.58 1sjbA1 THR 312 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 1sjbA1 THR 312 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.15 1sjbA1 LEU 313 H 0.20 0.27 -0.10 -0.55 8.37 8.20 1sjbA1 LEU 313 HA 0.01 0.24 0.88 -0.75 4.35 4.72 1sjbA1 LEU 313 HB2 0.09 -0.08 -0.19 -0.04 1.64 1.42 1sjbA1 LEU 313 HB3 -0.23 0.04 -0.15 -0.04 1.64 1.26 1sjbA1 LEU 313 HG 0.01 0.15 -0.26 -0.04 1.64 1.50 1sjbA1 LEU 313 HD13 0.14 -0.02 -0.24 -0.04 0.93 0.76 1sjbA1 LEU 313 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1sjbA1 PRO 314 HA 0.01 0.18 0.31 -0.51 4.44 4.43 1sjbA1 PRO 314 HB2 -0.11 -0.09 -0.25 -0.04 2.28 1.78 1sjbA1 PRO 314 HB3 -0.06 0.03 -0.26 -0.04 2.02 1.69 1sjbA1 PRO 314 HG2 -0.14 -0.02 -0.11 -0.04 2.03 1.72 1sjbA1 PRO 314 HG3 -0.06 0.10 -0.08 -0.04 2.03 1.94 1sjbA1 PRO 314 HD2 -0.16 0.06 0.05 -0.04 3.68 3.59 1sjbA1 PRO 314 HD3 -0.05 0.23 0.14 -0.04 3.65 3.93 1sjbA1 GLY 315 H 0.10 0.29 0.21 -0.55 8.43 8.48 1sjbA1 GLY 315 HA2 0.56 0.20 0.72 -0.51 4.01 4.98 1sjbA1 GLY 315 HA3 0.36 -0.04 0.34 -0.51 4.01 4.15 1sjbA1 ASP 316 H 0.49 0.61 0.07 -0.55 8.40 9.02 1sjbA1 ASP 316 HA 0.05 0.12 0.37 -0.75 4.63 4.42 1sjbA1 ASP 316 HB2 0.21 -0.11 0.06 -0.04 2.71 2.83 1sjbA1 ASP 316 HB3 0.10 -0.08 0.06 -0.04 2.70 2.74 1sjbA1 THR 317 H 0.05 0.68 -0.21 -0.55 8.28 8.26 1sjbA1 THR 317 HA 0.00 0.07 0.67 -0.75 4.39 4.38 1sjbA1 THR 317 HB -0.03 0.02 0.02 -0.04 4.32 4.30 1sjbA1 THR 317 HG23 -0.00 -0.02 -0.32 -0.04 1.22 0.83 1sjbA1 SER 318 H -0.00 -0.01 -0.31 -0.55 8.46 7.60 1sjbA1 SER 318 HA 0.22 0.16 0.35 -0.75 4.49 4.47 1sjbA1 SER 318 HB2 -0.12 -0.02 -0.03 -0.04 3.95 3.74 1sjbA1 SER 318 HB3 -0.26 -0.04 0.13 -0.04 3.93 3.73 1sjbA1 ALA 319 H 0.36 0.12 0.09 -0.55 8.40 8.41 1sjbA1 ALA 319 HA 0.18 0.14 0.48 -0.75 4.34 4.38 1sjbA1 ALA 319 HB3 0.14 0.05 0.14 -0.04 1.41 1.70 1sjbA1 SER 320 H 0.22 0.30 0.30 -0.55 8.46 8.74 1sjbA1 SER 320 HA 0.18 0.05 0.34 -0.75 4.49 4.30 1sjbA1 SER 320 HB2 0.14 0.09 0.21 -0.04 3.95 4.35 1sjbA1 SER 320 HB3 0.19 0.02 0.01 -0.04 3.93 4.11 1sjbA1 ASP 321 H 0.10 0.11 -0.15 -0.55 8.40 7.91 1sjbA1 ASP 321 HA 0.08 0.63 0.41 -0.75 4.63 4.99 1sjbA1 ASP 321 HB2 0.04 0.04 0.10 -0.04 2.71 2.85 1sjbA1 ASP 321 HB3 0.06 -0.04 0.11 -0.04 2.70 2.79 1sjbA1 ARG 322 H 0.01 0.73 -0.53 -0.55 8.46 8.11 1sjbA1 ARG 322 HA -0.07 0.05 0.37 -0.75 4.34 3.94 1sjbA1 ARG 322 HB2 -0.05 -0.09 0.08 -0.04 1.90 1.80 1sjbA1 ARG 322 HB3 -0.37 0.00 0.00 -0.04 1.80 1.40 1sjbA1 ARG 322 HG2 -0.24 0.04 0.12 -0.04 1.67 1.55 1sjbA1 ARG 322 HG3 -0.48 -0.04 0.03 -0.04 1.67 1.14 1sjbA1 ARG 322 HD2 -0.77 -0.11 -0.03 -0.04 3.22 2.27 1sjbA1 ARG 322 HD3 -2.27 0.02 -0.24 -0.04 3.22 0.69 1sjbA1 PHE 323 H -0.14 0.34 -0.15 -0.55 8.34 7.84 1sjbA1 PHE 323 HA -0.23 0.13 0.87 -0.75 4.62 4.63 1sjbA1 PHE 323 HB2 -0.80 0.05 0.04 -0.04 3.15 2.40 1sjbA1 PHE 323 HB3 -1.11 -0.01 -0.09 -0.04 3.06 1.80 1sjbA1 PHE 323 HD2 -0.28 0.02 -0.05 -0.04 7.28 6.94 1sjbA1 PHE 323 HE2 -0.52 -0.03 -0.05 -0.04 7.38 6.74 1sjbA1 PHE 323 HZ -0.82 -0.00 -0.04 -0.04 7.32 6.42 1sjbA1 TYR 324 H -0.03 0.43 0.14 -0.55 8.29 8.29 1sjbA1 TYR 324 HA 0.08 0.29 1.06 -0.75 4.56 5.24 1sjbA1 TYR 324 HB2 0.08 -0.06 -0.20 -0.04 3.06 2.83 1sjbA1 TYR 324 HB3 0.05 0.04 -0.21 -0.04 2.98 2.82 1sjbA1 TYR 324 HD2 0.08 0.13 -0.12 -0.04 7.15 7.20 1sjbA1 TYR 324 HE2 0.02 0.14 -0.31 -0.04 6.85 6.66 1sjbA1 LYS 325 H 0.18 0.20 0.14 -0.55 8.42 8.39 1sjbA1 LYS 325 HA 0.07 0.14 0.52 -0.75 4.32 4.29 1sjbA1 LYS 325 HB2 0.07 0.06 0.11 -0.04 1.87 2.07 1sjbA1 LYS 325 HB3 0.07 -0.06 0.15 -0.04 1.79 1.91 1sjbA1 LYS 325 HG2 0.04 -0.02 -0.09 -0.04 1.46 1.34 1sjbA1 LYS 325 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1sjbA1 LYS 325 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1sjbA1 LYS 325 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1sjbA1 LYS 325 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1sjbA1 LYS 325 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1sjbA1 THR 326 H 0.09 0.12 0.03 -0.55 8.28 7.97 1sjbA1 THR 326 HA 0.04 0.18 0.90 -0.75 4.39 4.76 1sjbA1 THR 326 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1sjbA1 THR 326 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1sjbA1 ASP 327 H 0.04 0.26 0.11 -0.55 8.40 8.26 1sjbA1 ASP 327 HA -0.04 0.13 0.90 -0.75 4.63 4.86 1sjbA1 ASP 327 HB2 0.16 0.07 -0.07 -0.04 2.71 2.83 1sjbA1 ASP 327 HB3 0.07 0.16 0.04 -0.04 2.70 2.93 1sjbA1 ILE 328 H -0.09 0.12 0.14 -0.55 8.25 7.87 1sjbA1 ILE 328 HA -0.09 0.12 0.33 -0.75 4.18 3.79 1sjbA1 ILE 328 HB -0.15 -0.03 0.03 -0.04 1.89 1.70 1sjbA1 ILE 328 HG12 -0.10 -0.10 0.07 -0.04 1.49 1.32 1sjbA1 ILE 328 HG13 -0.13 0.03 -0.29 -0.04 1.21 0.78 1sjbA1 ILE 328 HG23 -0.13 0.06 -0.01 -0.04 0.93 0.81 1sjbA1 ILE 328 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.63 1sjbA1 THR 329 H -0.04 -0.01 -0.72 -0.55 8.28 6.96 1sjbA1 THR 329 HA -0.10 0.34 1.02 -0.75 4.39 4.89 1sjbA1 THR 329 HB -0.05 0.01 0.10 -0.04 4.32 4.34 1sjbA1 THR 329 HG23 -0.13 0.05 -0.61 -0.04 1.22 0.50 1sjbA1 GLU 330 H -0.09 0.13 0.15 -0.55 8.60 8.24 1sjbA1 GLU 330 HA -0.08 0.13 0.60 -0.75 4.29 4.19 1sjbA1 GLU 330 HB2 -0.11 -0.06 0.20 -0.04 2.09 2.08 1sjbA1 GLU 330 HB3 -0.19 0.06 0.14 -0.04 1.99 1.96 1sjbA1 GLU 330 HG2 -0.10 0.01 0.06 -0.04 2.34 2.26 1sjbA1 GLU 330 HG3 -0.11 0.08 0.07 -0.04 2.34 2.34 1sjbA1 PRO 331 HA 0.06 -0.07 0.37 -0.51 4.44 4.29 1sjbA1 PRO 331 HB2 0.01 0.06 -0.18 -0.04 2.28 2.13 1sjbA1 PRO 331 HB3 0.07 -0.06 0.11 -0.04 2.02 2.09 1sjbA1 PRO 331 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1sjbA1 PRO 331 HG3 0.02 0.02 0.13 -0.04 2.03 2.16 1sjbA1 PRO 331 HD2 -0.05 0.07 0.25 -0.04 3.68 3.90 1sjbA1 PRO 331 HD3 -0.03 0.34 0.36 -0.04 3.65 4.28 1sjbA1 PHE 332 H 0.23 -0.01 0.21 -0.55 8.34 8.22 1sjbA1 PHE 332 HA 0.02 0.23 0.79 -0.75 4.62 4.90 1sjbA1 PHE 332 HB2 0.05 -0.17 0.19 -0.04 3.15 3.17 1sjbA1 PHE 332 HB3 0.04 0.15 0.00 -0.04 3.06 3.21 1sjbA1 PHE 332 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.14 1sjbA1 PHE 332 HE2 -0.01 0.11 -0.02 -0.04 7.38 7.42 1sjbA1 PHE 332 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1sjbA1 VAL 333 H 0.02 0.30 0.15 -0.55 8.24 8.17 1sjbA1 VAL 333 HA 0.07 0.08 1.16 -0.75 4.13 4.69 1sjbA1 VAL 333 HB -0.00 0.04 0.01 -0.04 2.12 2.13 1sjbA1 VAL 333 HG13 0.00 0.03 -0.03 -0.04 0.97 0.94 1sjbA1 VAL 333 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.64 1sjbA1 LEU 334 H 0.02 0.07 0.13 -0.55 8.37 8.05 1sjbA1 LEU 334 HA 0.02 0.36 0.48 -0.75 4.35 4.47 1sjbA1 LEU 334 HB2 -0.12 -0.11 0.12 -0.04 1.64 1.50 1sjbA1 LEU 334 HB3 -0.15 0.06 0.13 -0.04 1.64 1.64 1sjbA1 LEU 334 HG -0.09 -0.15 -0.14 -0.04 1.64 1.22 1sjbA1 LEU 334 HD13 -0.01 0.04 -0.20 -0.04 0.93 0.72 1sjbA1 LEU 334 HD23 -0.63 0.06 -0.23 -0.04 0.89 0.05 1sjbA1 SER 335 H 0.04 0.43 0.15 -0.55 8.46 8.54 1sjbA1 SER 335 HA -0.01 0.16 0.92 -0.75 4.49 4.81 1sjbA1 SER 335 HB2 0.01 0.06 -0.00 -0.04 3.95 3.97 1sjbA1 SER 335 HB3 0.02 -0.02 0.14 -0.04 3.93 4.04 1sjbA1 GLY 336 H -0.02 0.26 0.07 -0.55 8.43 8.20 1sjbA1 GLY 336 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1sjbA1 GLY 336 HA3 -0.00 0.08 0.47 -0.51 4.01 4.04 1sjbA1 GLY 337 H -0.03 0.06 -0.10 -0.55 8.43 7.81 1sjbA1 GLY 337 HA2 -0.08 0.02 0.21 -0.51 4.01 3.65 1sjbA1 GLY 337 HA3 0.05 0.19 0.51 -0.51 4.01 4.25 1sjbA1 HIS 338 H 0.15 0.01 -0.65 -0.55 8.41 7.38 1sjbA1 HIS 338 HA 0.03 0.42 1.09 -0.75 4.63 5.42 1sjbA1 HIS 338 HB2 0.01 0.17 -0.10 -0.04 3.26 3.30 1sjbA1 HIS 338 HB3 0.03 -0.21 0.02 -0.04 3.20 3.00 1sjbA1 HIS 338 HD2 0.00 0.24 -0.34 -0.04 6.97 6.83 1sjbA1 HIS 338 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 1sjbA1 LEU 339 H 0.15 0.22 0.27 -0.55 8.37 8.47 1sjbA1 LEU 339 HA 0.13 0.12 0.62 -0.75 4.35 4.47 1sjbA1 LEU 339 HB2 0.08 0.08 -0.21 -0.04 1.64 1.55 1sjbA1 LEU 339 HB3 0.15 0.00 -0.17 -0.04 1.64 1.57 1sjbA1 LEU 339 HG 0.30 -0.06 -0.06 -0.04 1.64 1.78 1sjbA1 LEU 339 HD13 0.10 0.03 -0.17 -0.04 0.93 0.85 1sjbA1 LEU 339 HD23 0.11 0.02 -0.22 -0.04 0.89 0.76 1sjbA1 PRO 340 HA 0.09 0.16 0.79 -0.51 4.44 4.97 1sjbA1 PRO 340 HB2 0.05 0.09 -0.08 -0.04 2.28 2.30 1sjbA1 PRO 340 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1sjbA1 PRO 340 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1sjbA1 PRO 340 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1sjbA1 PRO 340 HD2 0.20 0.03 0.20 -0.04 3.68 4.07 1sjbA1 PRO 340 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 1sjbA1 VAL 341 H 0.07 0.56 0.22 -0.55 8.24 8.53 1sjbA1 VAL 341 HA 0.09 0.01 0.34 -0.75 4.13 3.81 1sjbA1 VAL 341 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1sjbA1 VAL 341 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1sjbA1 VAL 341 HG23 0.04 0.02 -0.37 -0.04 0.95 0.60 1sjbA1 PRO 342 HA 0.05 0.00 0.53 -0.51 4.44 4.51 1sjbA1 PRO 342 HB2 0.05 0.14 0.21 -0.04 2.28 2.64 1sjbA1 PRO 342 HB3 0.05 -0.06 0.15 -0.04 2.02 2.13 1sjbA1 PRO 342 HG2 0.11 0.09 0.20 -0.04 2.03 2.39 1sjbA1 PRO 342 HG3 0.32 -0.02 0.10 -0.04 2.03 2.38 1sjbA1 PRO 342 HD2 0.09 -0.01 0.24 -0.04 3.68 3.96 1sjbA1 PRO 342 HD3 0.25 0.48 0.30 -0.04 3.65 4.64 1sjbA1 THR 343 H 0.02 0.05 0.24 -0.55 8.28 8.04 1sjbA1 THR 343 HA 0.03 0.20 0.86 -0.75 4.39 4.72 1sjbA1 THR 343 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1sjbA1 THR 343 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 1sjbA1 GLY 344 H 0.02 -0.02 0.09 -0.55 8.43 7.97 1sjbA1 GLY 344 HA2 0.02 0.13 0.54 -0.51 4.01 4.19 1sjbA1 GLY 344 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 1sjbA1 PRO 345 HA 0.07 0.06 -0.27 -0.51 4.44 3.78 1sjbA1 PRO 345 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.21 1sjbA1 PRO 345 HB3 0.06 -0.01 -0.08 -0.04 2.02 1.94 1sjbA1 PRO 345 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1sjbA1 PRO 345 HG3 0.03 0.10 0.06 -0.04 2.03 2.19 1sjbA1 PRO 345 HD2 0.03 0.03 0.16 -0.04 3.68 3.86 1sjbA1 PRO 345 HD3 0.03 0.19 0.16 -0.04 3.65 3.99 1sjbA1 GLY 346 H 0.13 1.03 0.17 -0.55 8.43 9.21 1sjbA1 GLY 346 HA2 0.29 -0.01 0.39 -0.51 4.01 4.17 1sjbA1 GLY 346 HA3 0.13 0.05 0.57 -0.51 4.01 4.25 1sjbA1 LEU 347 H -0.09 0.12 0.27 -0.55 8.37 8.12 1sjbA1 LEU 347 HA -0.62 -0.00 0.38 -0.75 4.35 3.36 1sjbA1 LEU 347 HB2 -0.15 0.07 0.21 -0.04 1.64 1.73 1sjbA1 LEU 347 HB3 -0.27 0.02 0.03 -0.04 1.64 1.37 1sjbA1 LEU 347 HG -0.52 -0.06 0.20 -0.04 1.64 1.23 1sjbA1 LEU 347 HD13 -0.08 0.04 0.05 -0.04 0.93 0.89 1sjbA1 LEU 347 HD23 -1.18 0.02 0.06 -0.04 0.89 -0.26 1sjbA1 GLY 348 H -0.02 0.19 -0.14 -0.55 8.43 7.91 1sjbA1 GLY 348 HA2 0.01 0.06 0.04 -0.51 4.01 3.60 1sjbA1 GLY 348 HA3 0.01 0.10 0.55 -0.51 4.01 4.16 1sjbA1 VAL 349 H -0.04 0.04 -0.02 -0.55 8.24 7.66 1sjbA1 VAL 349 HA -0.05 0.21 0.83 -0.75 4.13 4.37 1sjbA1 VAL 349 HB -0.01 -0.03 -0.12 -0.04 2.12 1.92 1sjbA1 VAL 349 HG13 -0.06 -0.06 -0.19 -0.04 0.97 0.63 1sjbA1 VAL 349 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 1sjbA1 ALA 350 H -0.10 0.29 0.20 -0.55 8.40 8.25 1sjbA1 ALA 350 HA -0.26 0.09 0.53 -0.75 4.34 3.94 1sjbA1 ALA 350 HB3 -0.08 0.06 -0.03 -0.04 1.41 1.32 1sjbA1 PRO 351 HA -0.26 0.38 0.72 -0.51 4.44 4.78 1sjbA1 PRO 351 HB2 -0.46 -0.01 -0.10 -0.04 2.28 1.67 1sjbA1 PRO 351 HB3 -0.52 -0.07 -0.02 -0.04 2.02 1.37 1sjbA1 PRO 351 HG2 -1.58 0.07 0.03 -0.04 2.03 0.50 1sjbA1 PRO 351 HG3 -1.85 -0.02 -0.01 -0.04 2.03 0.11 1sjbA1 PRO 351 HD2 -0.54 0.16 0.20 -0.04 3.68 3.45 1sjbA1 PRO 351 HD3 -0.90 0.11 0.16 -0.04 3.65 2.98 1sjbA1 ILE 352 H -0.14 1.00 0.36 -0.55 8.25 8.93 1sjbA1 ILE 352 HA -0.08 0.18 0.72 -0.75 4.18 4.25 1sjbA1 ILE 352 HB -0.08 0.11 0.10 -0.04 1.89 1.99 1sjbA1 ILE 352 HG12 -0.05 0.00 0.00 -0.04 1.49 1.41 1sjbA1 ILE 352 HG13 -0.08 0.04 -0.14 -0.04 1.21 0.99 1sjbA1 ILE 352 HG23 -0.05 -0.10 0.03 -0.04 0.93 0.77 1sjbA1 ILE 352 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 1sjbA1 PRO 353 HA -0.04 -0.01 0.25 -0.51 4.44 4.12 1sjbA1 PRO 353 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.23 1sjbA1 PRO 353 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1sjbA1 PRO 353 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1sjbA1 PRO 353 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1sjbA1 PRO 353 HD2 -0.04 0.06 0.16 -0.04 3.68 3.83 1sjbA1 PRO 353 HD3 -0.06 0.47 0.38 -0.04 3.65 4.40 1sjbA1 GLU 354 H -0.03 0.00 -0.33 -0.55 8.60 7.69 1sjbA1 GLU 354 HA -0.01 0.10 0.45 -0.75 4.29 4.08 1sjbA1 GLU 354 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 1sjbA1 GLU 354 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1sjbA1 GLU 354 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 1sjbA1 GLU 354 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1sjbA1 LEU 355 H -0.04 0.30 -0.10 -0.55 8.37 7.98 1sjbA1 LEU 355 HA -0.03 0.06 0.32 -0.75 4.35 3.94 1sjbA1 LEU 355 HB2 -0.07 0.21 0.25 -0.04 1.64 1.99 1sjbA1 LEU 355 HB3 -0.06 -0.09 -0.08 -0.04 1.64 1.36 1sjbA1 LEU 355 HG -0.04 -0.10 0.00 -0.04 1.64 1.47 1sjbA1 LEU 355 HD13 -0.05 0.04 0.01 -0.04 0.93 0.89 1sjbA1 LEU 355 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1sjbA1 LEU 356 H -0.07 0.30 -0.26 -0.55 8.37 7.79 1sjbA1 LEU 356 HA -0.07 -0.02 0.34 -0.75 4.35 3.85 1sjbA1 LEU 356 HB2 -0.11 -0.03 -0.14 -0.04 1.64 1.31 1sjbA1 LEU 356 HB3 -0.02 0.05 0.03 -0.04 1.64 1.65 1sjbA1 LEU 356 HG -0.19 -0.07 -0.07 -0.04 1.64 1.26 1sjbA1 LEU 356 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1sjbA1 LEU 356 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.69 1sjbA1 ASP 357 H -0.01 0.59 0.04 -0.55 8.40 8.47 1sjbA1 ASP 357 HA 0.01 -0.02 0.39 -0.75 4.63 4.26 1sjbA1 ASP 357 HB2 -0.00 0.16 0.11 -0.04 2.71 2.95 1sjbA1 ASP 357 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1sjbA1 GLU 358 H -0.02 0.23 -0.68 -0.55 8.60 7.58 1sjbA1 GLU 358 HA -0.01 0.02 0.42 -0.75 4.29 3.97 1sjbA1 GLU 358 HB2 -0.02 0.32 0.16 -0.04 2.09 2.50 1sjbA1 GLU 358 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.89 1sjbA1 GLU 358 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.23 1sjbA1 GLU 358 HG3 -0.01 0.63 0.17 -0.04 2.34 3.08 1sjbA1 VAL 359 H -0.03 0.37 -0.09 -0.55 8.24 7.94 1sjbA1 VAL 359 HA -0.02 0.23 1.01 -0.75 4.13 4.60 1sjbA1 VAL 359 HB -0.05 0.02 0.24 -0.04 2.12 2.28 1sjbA1 VAL 359 HG13 -0.05 -0.01 0.06 -0.04 0.97 0.92 1sjbA1 VAL 359 HG23 -0.07 -0.02 0.06 -0.04 0.95 0.88 1sjbA1 THR 360 H 0.00 0.28 -0.11 -0.55 8.28 7.90 1sjbA1 THR 360 HA 0.02 0.07 0.80 -0.75 4.39 4.53 1sjbA1 THR 360 HB 0.02 0.07 0.08 -0.04 4.32 4.45 1sjbA1 THR 360 HG23 0.05 -0.04 -0.16 -0.04 1.22 1.03 1sjbA1 THR 361 H 0.02 0.99 0.51 -0.55 8.28 9.25 1sjbA1 THR 361 HA 0.02 0.25 0.96 -0.75 4.39 4.87 1sjbA1 THR 361 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1sjbA1 THR 361 HG23 0.02 0.02 -0.13 -0.04 1.22 1.08 1sjbA1 ALA 362 H 0.03 0.18 0.38 -0.55 8.40 8.45 1sjbA1 ALA 362 HA 0.03 0.19 0.71 -0.75 4.34 4.52 1sjbA1 ALA 362 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1sjbA1 LYS 363 H 0.03 0.32 0.24 -0.55 8.42 8.46 1sjbA1 LYS 363 HA 0.05 0.34 0.92 -0.75 4.32 4.87 1sjbA1 LYS 363 HB2 0.05 -0.01 -0.07 -0.04 1.87 1.80 1sjbA1 LYS 363 HB3 0.06 0.01 -0.17 -0.04 1.79 1.65 1sjbA1 LYS 363 HG2 0.08 0.00 -0.08 -0.04 1.46 1.42 1sjbA1 LYS 363 HG3 0.07 0.01 -0.19 -0.04 1.46 1.30 1sjbA1 LYS 363 HD2 0.07 -0.00 -0.13 -0.04 1.69 1.59 1sjbA1 LYS 363 HD3 0.10 -0.02 -0.12 -0.04 1.68 1.59 1sjbA1 LYS 363 HE2 0.06 0.01 -0.10 -0.04 2.99 2.92 1sjbA1 LYS 363 HE3 0.04 0.02 -0.09 -0.04 2.99 2.92 1sjbA1 VAL 364 H 0.05 0.25 0.22 -0.55 8.24 8.22 1sjbA1 VAL 364 HA 0.07 0.11 0.72 -0.75 4.13 4.27 1sjbA1 VAL 364 HB 0.00 0.03 -0.22 -0.04 2.12 1.90 1sjbA1 VAL 364 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.73 1sjbA1 VAL 364 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 1sjbA1 TRP 365 H 0.20 0.19 0.19 -0.55 7.97 7.99 1sjbA1 TRP 365 HA -0.06 0.20 0.97 -0.75 4.62 4.98 1sjbA1 TRP 365 HB2 -0.04 -0.01 0.02 -0.04 3.23 3.16 1sjbA1 TRP 365 HB3 -0.04 0.00 0.10 -0.04 3.23 3.25 1sjbA1 TRP 365 HD1 -0.04 -0.02 -0.16 -0.04 7.22 6.96 1sjbA1 TRP 365 HE1 -0.04 0.00 -0.06 -0.04 10.20 10.06 1sjbA1 TRP 365 HE3 -0.06 -0.03 -0.17 -0.04 7.59 7.29 1sjbA1 TRP 365 HZ2 -0.04 0.20 -0.26 -0.04 7.44 7.30 1sjbA1 TRP 365 HZ3 -0.08 0.02 -0.22 -0.04 7.13 6.81 1sjbA1 TRP 365 HH2 -0.06 0.02 -0.24 -0.04 7.19 6.87 1sjbA1 ILE 366 H -1.07 0.57 0.28 -0.55 8.25 7.48 1sjbA1 ILE 366 HA -0.37 0.14 0.90 -0.75 4.18 4.10 1sjbA1 ILE 366 HB -0.43 -0.04 0.17 -0.04 1.89 1.56 1sjbA1 ILE 366 HG12 -0.26 0.03 -0.07 -0.04 1.49 1.16 1sjbA1 ILE 366 HG13 -0.21 0.18 -0.48 -0.04 1.21 0.66 1sjbA1 ILE 366 HG23 -0.28 0.03 -0.06 -0.04 0.93 0.57 1sjbA1 ILE 366 HD13 -0.20 0.01 -0.18 -0.04 0.88 0.48 1sjbA1 GLY 367 H -0.31 0.13 -0.02 -0.55 8.43 7.69 1sjbA1 GLY 367 HA2 -0.28 0.22 0.55 -0.51 4.01 3.99 1sjbA1 GLY 367 HA3 0.07 0.11 0.25 -0.51 4.01 3.93