============================================================================= 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. TYR 2 0.840 28.581 33.180 14.130 -99.200 -91.000 PHE 6 1.000 39.012 37.546 22.740 -99.200 -91.000 PHE 16 1.000 25.447 32.272 41.914 -99.200 -91.000 TYR 18 0.840 21.462 35.121 50.053 -99.200 -91.000 HIS 32 0.900 41.496 33.461 27.752 -99.200 -91.000 PHE 40 1.000 36.949 42.561 34.218 -99.200 -91.000 TYR 48 0.840 26.131 44.669 12.460 -99.200 -91.000 PHE 49 1.000 31.914 49.226 10.667 -99.200 -91.000 TYR 65 0.840 20.760 26.240 27.565 -99.200 -91.000 HIS 68 0.900 18.901 30.674 38.170 -99.200 -91.000 HIS 70 0.900 19.887 32.979 42.112 -99.200 -91.000 TYR 81 0.840 16.625 43.138 31.143 -99.200 -91.000 TYR 82 0.840 25.468 44.917 30.188 -99.200 -91.000 PHE 86 1.000 26.601 45.836 20.025 -99.200 -91.000 PHE 95 1.000 29.379 41.957 27.523 -99.200 -91.000 PHE 123 1.000 18.115 29.970 24.721 -99.200 -91.000 HIS 131 0.900 4.759 28.677 34.814 -99.200 -91.000 TYR 136 0.840 13.038 26.267 37.411 -99.200 -91.000 PHE 145 1.000 27.424 36.596 26.766 -99.200 -91.000 PHE 148 1.000 17.374 41.735 21.235 -99.200 -91.000 HIS 153 0.900 16.014 55.250 8.026 -99.200 -91.000 TYR 156 0.840 19.985 49.358 18.207 -99.200 -91.000 TYR 169 0.840 28.947 24.852 38.265 -99.200 -91.000 PHE 198 1.000 44.827 16.435 63.242 -99.200 -91.000 PHE 213 1.000 48.089 11.271 49.820 -99.200 -91.000 TRP 218 1.040 49.806 4.944 43.513 -99.200 -91.000 TRP6 218 1.020 50.232 6.828 44.875 -99.200 -91.000 PHE 224 1.000 38.572 11.440 54.495 -99.200 -91.000 HIS 230 0.900 36.578 20.438 64.182 -99.200 -91.000 PHE 237 1.000 44.558 12.878 54.612 -99.200 -91.000 PHE 242 1.000 54.728 5.421 44.874 -99.200 -91.000 PHE 270 1.000 52.657 12.427 51.797 -99.200 -91.000 TYR 272 0.840 53.641 7.968 49.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjiB1 PRO 7 HA 0.11 -0.15 0.22 -0.51 4.44 4.11 1gjiB1 PRO 7 HB2 0.18 0.01 -0.12 -0.04 2.28 2.31 1gjiB1 PRO 7 HB3 0.23 0.10 0.00 -0.04 2.02 2.31 1gjiB1 PRO 7 HG2 0.10 -0.06 -0.05 -0.04 2.03 1.98 1gjiB1 PRO 7 HG3 0.32 -0.02 0.03 -0.04 2.03 2.31 1gjiB1 PRO 7 HD2 0.10 -0.08 0.06 -0.04 3.68 3.73 1gjiB1 PRO 7 HD3 0.13 -0.00 0.12 -0.04 3.65 3.86 1gjiB1 TYR 8 H 0.63 0.26 0.11 -0.55 8.29 8.74 1gjiB1 TYR 8 HA 0.00 0.21 0.71 -0.75 4.56 4.72 1gjiB1 TYR 8 HB2 0.01 -0.05 0.21 -0.04 3.06 3.19 1gjiB1 TYR 8 HB3 0.02 0.08 -0.08 -0.04 2.98 2.96 1gjiB1 TYR 8 HD2 0.03 0.06 0.00 -0.04 7.15 7.21 1gjiB1 TYR 8 HE2 0.03 -0.05 -0.08 -0.04 6.85 6.71 1gjiB1 ILE 9 H -0.12 0.24 0.14 -0.55 8.25 7.97 1gjiB1 ILE 9 HA -0.20 0.17 1.06 -0.75 4.18 4.45 1gjiB1 ILE 9 HB -0.13 -0.03 -0.11 -0.04 1.89 1.58 1gjiB1 ILE 9 HG12 -0.01 -0.03 -0.51 -0.04 1.49 0.91 1gjiB1 ILE 9 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 1gjiB1 ILE 9 HG23 -0.09 0.02 -0.17 -0.04 0.93 0.65 1gjiB1 ILE 9 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1gjiB1 GLU 10 H -0.25 0.63 0.33 -0.55 8.60 8.77 1gjiB1 GLU 10 HA -0.22 0.20 1.01 -0.75 4.29 4.52 1gjiB1 GLU 10 HB2 -0.37 -0.02 -0.05 -0.04 2.09 1.62 1gjiB1 GLU 10 HB3 -0.15 -0.02 0.06 -0.04 1.99 1.84 1gjiB1 GLU 10 HG2 -0.07 0.11 -0.20 -0.04 2.34 2.14 1gjiB1 GLU 10 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 1gjiB1 ILE 11 H -0.12 0.20 0.13 -0.55 8.25 7.90 1gjiB1 ILE 11 HA -0.21 0.06 0.73 -0.75 4.18 4.01 1gjiB1 ILE 11 HB -0.09 -0.00 0.15 -0.04 1.89 1.91 1gjiB1 ILE 11 HG12 -0.42 0.03 -0.10 -0.04 1.49 0.96 1gjiB1 ILE 11 HG13 -0.16 0.00 -0.05 -0.04 1.21 0.96 1gjiB1 ILE 11 HG23 -0.09 0.02 -0.27 -0.04 0.93 0.54 1gjiB1 ILE 11 HD13 0.03 0.01 -0.11 -0.04 0.88 0.78 1gjiB1 PHE 12 H 0.03 0.20 0.30 -0.55 8.34 8.32 1gjiB1 PHE 12 HA -0.06 0.07 0.46 -0.75 4.62 4.34 1gjiB1 PHE 12 HB2 -0.08 -0.03 -0.10 -0.04 3.15 2.89 1gjiB1 PHE 12 HB3 -0.10 0.01 -0.24 -0.04 3.06 2.69 1gjiB1 PHE 12 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 1gjiB1 PHE 12 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 1gjiB1 PHE 12 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1gjiB1 GLU 13 H -0.05 0.53 0.02 -0.55 8.60 8.55 1gjiB1 GLU 13 HA -0.34 0.07 0.53 -0.75 4.29 3.80 1gjiB1 GLU 13 HB2 -0.36 0.09 -0.07 -0.04 2.09 1.71 1gjiB1 GLU 13 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.96 1gjiB1 GLU 13 HG2 -0.18 0.05 -0.39 -0.04 2.34 1.78 1gjiB1 GLU 13 HG3 -0.54 -0.02 -0.01 -0.04 2.34 1.72 1gjiB1 GLN 14 H -0.17 0.12 0.09 -0.55 8.47 7.96 1gjiB1 GLN 14 HA -0.01 0.13 0.56 -0.75 4.36 4.28 1gjiB1 GLN 14 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.10 1gjiB1 GLN 14 HB3 -0.02 0.17 0.07 -0.04 2.02 2.20 1gjiB1 GLN 14 HG2 -0.05 -0.04 0.02 -0.04 2.40 2.29 1gjiB1 GLN 14 HG3 -0.03 0.02 0.06 -0.04 2.39 2.41 1gjiB1 GLN 14 HE21 0.01 0.10 0.09 -0.04 6.97 7.13 1gjiB1 GLN 14 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 1gjiB1 PRO 15 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1gjiB1 PRO 15 HB2 0.02 0.17 -0.03 -0.04 2.28 2.39 1gjiB1 PRO 15 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 1gjiB1 PRO 15 HG2 0.01 0.16 -0.01 -0.04 2.03 2.15 1gjiB1 PRO 15 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1gjiB1 PRO 15 HD2 0.02 -0.05 0.27 -0.04 3.68 3.88 1gjiB1 PRO 15 HD3 0.08 0.11 0.25 -0.04 3.65 4.06 1gjiB1 ARG 16 H 0.00 0.83 0.37 -0.55 8.46 9.12 1gjiB1 ARG 16 HA 0.01 -0.09 0.39 -0.75 4.34 3.90 1gjiB1 ARG 16 HB2 -0.00 0.02 -0.12 -0.04 1.90 1.76 1gjiB1 ARG 16 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 1gjiB1 ARG 16 HG2 0.03 -0.23 0.06 -0.04 1.67 1.49 1gjiB1 ARG 16 HG3 0.01 -0.05 0.07 -0.04 1.67 1.67 1gjiB1 ARG 16 HD2 0.02 0.13 0.03 -0.04 3.22 3.36 1gjiB1 ARG 16 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 1gjiB1 GLN 17 H 0.05 0.00 0.23 -0.55 8.47 8.20 1gjiB1 GLN 17 HA 0.07 0.29 0.89 -0.75 4.36 4.86 1gjiB1 GLN 17 HB2 0.12 -0.09 0.12 -0.04 2.15 2.26 1gjiB1 GLN 17 HB3 0.29 -0.07 0.05 -0.04 2.02 2.25 1gjiB1 GLN 17 HG2 0.05 0.59 0.07 -0.04 2.40 3.06 1gjiB1 GLN 17 HG3 0.05 -0.04 0.06 -0.04 2.39 2.41 1gjiB1 GLN 17 HE21 0.05 -0.04 0.04 -0.04 6.97 6.98 1gjiB1 GLN 17 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1gjiB1 ARG 18 H 0.06 0.06 0.08 -0.55 8.46 8.11 1gjiB1 ARG 18 HA 0.09 0.32 1.08 -0.75 4.34 5.08 1gjiB1 ARG 18 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 1gjiB1 ARG 18 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1gjiB1 ARG 18 HG2 0.07 -0.14 -0.23 -0.04 1.67 1.33 1gjiB1 ARG 18 HG3 -0.01 -0.00 -0.06 -0.04 1.67 1.56 1gjiB1 ARG 18 HD2 -0.06 0.09 -0.26 -0.04 3.22 2.94 1gjiB1 ARG 18 HD3 0.09 0.16 -0.11 -0.04 3.22 3.31 1gjiB1 GLY 19 H 0.02 0.18 0.16 -0.55 8.43 8.25 1gjiB1 GLY 19 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1gjiB1 GLY 19 HA3 0.02 0.18 0.65 -0.51 4.01 4.35 1gjiB1 MET 20 H 0.05 0.24 -0.11 -0.55 8.47 8.10 1gjiB1 MET 20 HA 0.05 0.17 0.99 -0.75 4.52 4.97 1gjiB1 MET 20 HB2 0.07 0.05 -0.17 -0.04 2.15 2.07 1gjiB1 MET 20 HB3 0.13 0.01 -0.10 -0.04 2.03 2.03 1gjiB1 MET 20 HG2 0.07 -0.01 0.01 -0.04 2.63 2.66 1gjiB1 MET 20 HG3 0.06 0.02 -0.07 -0.04 2.56 2.53 1gjiB1 MET 20 HE3 0.06 -0.04 0.01 -0.04 2.10 2.09 1gjiB1 ARG 21 H 0.06 0.17 0.09 -0.55 8.46 8.23 1gjiB1 ARG 21 HA -0.01 -0.09 0.64 -0.75 4.34 4.13 1gjiB1 ARG 21 HB2 0.05 0.01 0.03 -0.04 1.90 1.95 1gjiB1 ARG 21 HB3 0.06 0.08 -0.16 -0.04 1.80 1.74 1gjiB1 ARG 21 HG2 0.02 -0.00 -0.19 -0.04 1.67 1.45 1gjiB1 ARG 21 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.37 1gjiB1 ARG 21 HD2 0.02 0.04 -0.09 -0.04 3.22 3.15 1gjiB1 ARG 21 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1gjiB1 PHE 22 H 0.05 0.00 0.16 -0.55 8.34 8.00 1gjiB1 PHE 22 HA -0.12 0.24 0.68 -0.75 4.62 4.67 1gjiB1 PHE 22 HB2 -0.19 -0.12 0.15 -0.04 3.15 2.96 1gjiB1 PHE 22 HB3 -0.35 0.02 -0.07 -0.04 3.06 2.61 1gjiB1 PHE 22 HD2 -0.20 0.02 -0.22 -0.04 7.28 6.84 1gjiB1 PHE 22 HE2 -0.01 0.03 -0.36 -0.04 7.38 7.00 1gjiB1 PHE 22 HZ -0.09 0.23 -0.12 -0.04 7.32 7.31 1gjiB1 ARG 23 H -0.01 0.49 0.29 -0.55 8.46 8.67 1gjiB1 ARG 23 HA 0.10 0.09 0.76 -0.75 4.34 4.54 1gjiB1 ARG 23 HB2 0.01 0.03 -0.05 -0.04 1.90 1.85 1gjiB1 ARG 23 HB3 0.06 -0.03 0.05 -0.04 1.80 1.85 1gjiB1 ARG 23 HG2 0.02 0.14 0.07 -0.04 1.67 1.85 1gjiB1 ARG 23 HG3 0.02 0.04 0.03 -0.04 1.67 1.73 1gjiB1 ARG 23 HD2 0.07 -0.04 -0.41 -0.04 3.22 2.80 1gjiB1 ARG 23 HD3 0.04 -0.01 -0.16 -0.04 3.22 3.06 1gjiB1 TYR 24 H 0.32 0.09 0.13 -0.55 8.29 8.28 1gjiB1 TYR 24 HA -0.00 0.36 0.74 -0.75 4.56 4.91 1gjiB1 TYR 24 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1gjiB1 TYR 24 HB3 0.01 -0.16 0.14 -0.04 2.98 2.93 1gjiB1 TYR 24 HD2 0.02 -0.05 0.01 -0.04 7.15 7.09 1gjiB1 TYR 24 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 1gjiB1 LYS 25 H 0.12 0.18 0.15 -0.55 8.42 8.32 1gjiB1 LYS 25 HA 0.03 0.20 0.39 -0.75 4.32 4.19 1gjiB1 LYS 25 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 1gjiB1 LYS 25 HB3 0.06 -0.07 0.09 -0.04 1.79 1.83 1gjiB1 LYS 25 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.34 1gjiB1 LYS 25 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1gjiB1 LYS 25 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1gjiB1 LYS 25 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1gjiB1 LYS 25 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1gjiB1 LYS 25 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1gjiB1 CYS 26 H 0.10 0.05 -0.07 -0.55 8.50 8.03 1gjiB1 CYS 26 HA 0.03 0.05 0.25 -0.75 4.58 4.16 1gjiB1 CYS 26 HB2 0.01 0.04 0.09 -0.04 2.97 3.07 1gjiB1 CYS 26 HB3 0.03 -0.04 0.10 -0.04 2.97 3.01 1gjiB1 GLU 27 H 0.08 0.24 -1.25 -0.55 8.60 7.13 1gjiB1 GLU 27 HA 0.03 0.11 0.68 -0.75 4.29 4.36 1gjiB1 GLU 27 HB2 0.08 0.27 0.00 -0.04 2.09 2.40 1gjiB1 GLU 27 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1gjiB1 GLU 27 HG2 0.05 0.04 -0.07 -0.04 2.34 2.32 1gjiB1 GLU 27 HG3 0.12 -0.17 -0.10 -0.04 2.34 2.15 1gjiB1 GLY 28 H 0.03 0.67 -0.05 -0.55 8.43 8.53 1gjiB1 GLY 28 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 1gjiB1 GLY 28 HA3 0.01 0.16 0.88 -0.51 4.01 4.56 1gjiB1 ARG 29 H 0.00 0.11 0.12 -0.55 8.46 8.14 1gjiB1 ARG 29 HA -0.00 0.11 0.36 -0.75 4.34 4.06 1gjiB1 ARG 29 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 1gjiB1 ARG 29 HB3 -0.00 0.00 0.09 -0.04 1.80 1.84 1gjiB1 ARG 29 HG2 -0.00 0.00 0.07 -0.04 1.67 1.70 1gjiB1 ARG 29 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 1gjiB1 ARG 29 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1gjiB1 ARG 29 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 1gjiB1 SER 30 H 0.00 0.09 -0.20 -0.55 8.46 7.81 1gjiB1 SER 30 HA -0.00 0.15 0.76 -0.75 4.49 4.64 1gjiB1 SER 30 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1gjiB1 SER 30 HB3 0.01 0.05 0.11 -0.04 3.93 4.07 1gjiB1 ALA 31 H -0.01 0.25 -0.01 -0.55 8.40 8.08 1gjiB1 ALA 31 HA -0.00 0.17 0.61 -0.75 4.34 4.37 1gjiB1 ALA 31 HB3 -0.05 0.02 -0.19 -0.04 1.41 1.15 1gjiB1 GLY 32 H 0.01 -0.07 -0.52 -0.55 8.43 7.30 1gjiB1 GLY 32 HA2 0.03 0.00 0.18 -0.51 4.01 3.71 1gjiB1 GLY 32 HA3 0.03 0.17 0.49 -0.51 4.01 4.18 1gjiB1 SER 33 H 0.06 0.21 0.03 -0.55 8.46 8.21 1gjiB1 SER 33 HA 0.03 0.08 0.56 -0.75 4.49 4.41 1gjiB1 SER 33 HB2 0.17 -0.01 0.01 -0.04 3.95 4.08 1gjiB1 SER 33 HB3 0.07 0.19 -0.15 -0.04 3.93 4.00 1gjiB1 ILE 34 H 0.04 0.66 0.25 -0.55 8.25 8.66 1gjiB1 ILE 34 HA 0.06 0.02 0.44 -0.75 4.18 3.95 1gjiB1 ILE 34 HB 0.04 -0.01 0.19 -0.04 1.89 2.08 1gjiB1 ILE 34 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.41 1gjiB1 ILE 34 HG13 -0.01 0.16 0.15 -0.04 1.21 1.47 1gjiB1 ILE 34 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1gjiB1 ILE 34 HD13 -0.08 -0.04 -0.15 -0.04 0.88 0.57 1gjiB1 PRO 35 HA 0.00 0.20 0.91 -0.51 4.44 5.05 1gjiB1 PRO 35 HB2 -0.10 0.05 0.11 -0.04 2.28 2.29 1gjiB1 PRO 35 HB3 -0.06 0.02 0.13 -0.04 2.02 2.07 1gjiB1 PRO 35 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.97 1gjiB1 PRO 35 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1gjiB1 PRO 35 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1gjiB1 PRO 35 HD3 0.06 0.28 0.28 -0.04 3.65 4.23 1gjiB1 GLY 36 H -0.13 0.28 -0.17 -0.55 8.43 7.86 1gjiB1 GLY 36 HA2 -0.04 0.17 0.75 -0.51 4.01 4.38 1gjiB1 GLY 36 HA3 -0.09 -0.02 -0.02 -0.51 4.01 3.37 1gjiB1 GLU 37 H -0.09 0.59 0.12 -0.55 8.60 8.67 1gjiB1 GLU 37 HA -0.01 0.05 0.32 -0.75 4.29 3.89 1gjiB1 GLU 37 HB2 -0.08 -0.15 0.10 -0.04 2.09 1.92 1gjiB1 GLU 37 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 1gjiB1 GLU 37 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.21 1gjiB1 GLU 37 HG3 -0.08 0.35 -0.03 -0.04 2.34 2.54 1gjiB1 HIS 38 H -0.18 0.05 -0.16 -0.55 8.41 7.57 1gjiB1 HIS 38 HA -0.05 0.04 0.31 -0.75 4.63 4.18 1gjiB1 HIS 38 HB2 -0.06 -0.03 -0.08 -0.04 3.26 3.06 1gjiB1 HIS 38 HB3 -0.05 -0.01 0.02 -0.04 3.20 3.12 1gjiB1 HIS 38 HD2 -0.07 -0.01 -0.02 -0.04 6.97 6.82 1gjiB1 HIS 38 HE1 -0.33 0.08 0.06 -0.04 7.75 7.51 1gjiB1 SER 39 H -0.04 0.41 -0.46 -0.55 8.46 7.82 1gjiB1 SER 39 HA -0.07 -0.09 0.45 -0.75 4.49 4.03 1gjiB1 SER 39 HB2 -0.18 -0.07 0.25 -0.04 3.95 3.90 1gjiB1 SER 39 HB3 -0.09 0.17 0.18 -0.04 3.93 4.15 1gjiB1 THR 40 H -0.03 0.34 0.17 -0.55 8.28 8.21 1gjiB1 THR 40 HA -0.02 0.18 0.56 -0.75 4.39 4.36 1gjiB1 THR 40 HB -0.01 -0.15 0.23 -0.04 4.32 4.34 1gjiB1 THR 40 HG23 -0.01 0.06 0.11 -0.04 1.22 1.34 1gjiB1 ASP 41 H -0.01 -0.00 0.16 -0.55 8.40 7.99 1gjiB1 ASP 41 HA -0.02 0.31 0.87 -0.75 4.63 5.03 1gjiB1 ASP 41 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 1gjiB1 ASP 41 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.68 1gjiB1 ASN 42 H -0.01 -0.01 0.15 -0.55 8.53 8.12 1gjiB1 ASN 42 HA -0.00 0.20 0.69 -0.75 4.76 4.90 1gjiB1 ASN 42 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.89 1gjiB1 ASN 42 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 1gjiB1 ASN 42 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1gjiB1 ASN 42 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 1gjiB1 ASN 43 H -0.02 -0.08 -0.31 -0.55 8.53 7.57 1gjiB1 ASN 43 HA -0.01 0.23 0.67 -0.75 4.76 4.90 1gjiB1 ASN 43 HB2 -0.01 -0.06 0.13 -0.04 2.88 2.91 1gjiB1 ASN 43 HB3 -0.00 0.06 0.07 -0.04 2.79 2.88 1gjiB1 ASN 43 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 1gjiB1 ASN 43 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1gjiB1 LYS 44 H -0.04 0.19 -0.29 -0.55 8.42 7.72 1gjiB1 LYS 44 HA -0.12 0.03 0.46 -0.75 4.32 3.94 1gjiB1 LYS 44 HB2 -0.25 0.09 0.02 -0.04 1.87 1.69 1gjiB1 LYS 44 HB3 -0.09 0.11 -0.04 -0.04 1.79 1.73 1gjiB1 LYS 44 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1gjiB1 LYS 44 HG3 -0.19 -0.00 -0.19 -0.04 1.46 1.03 1gjiB1 LYS 44 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1gjiB1 LYS 44 HD3 0.07 -0.06 -0.05 -0.04 1.68 1.60 1gjiB1 LYS 44 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1gjiB1 LYS 44 HE3 -0.09 0.08 -0.01 -0.04 2.99 2.93 1gjiB1 THR 45 H -0.26 0.13 0.24 -0.55 8.28 7.85 1gjiB1 THR 45 HA -0.25 0.22 0.88 -0.75 4.39 4.49 1gjiB1 THR 45 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 1gjiB1 THR 45 HG23 0.00 0.02 -0.26 -0.04 1.22 0.94 1gjiB1 PHE 46 H 0.04 0.21 0.11 -0.55 8.34 8.14 1gjiB1 PHE 46 HA 0.01 0.17 0.93 -0.75 4.62 4.98 1gjiB1 PHE 46 HB2 -0.01 -0.17 -0.20 -0.04 3.15 2.74 1gjiB1 PHE 46 HB3 0.03 0.43 -0.07 -0.04 3.06 3.41 1gjiB1 PHE 46 HD2 0.01 0.16 -0.08 -0.04 7.28 7.33 1gjiB1 PHE 46 HE2 0.01 0.01 -0.15 -0.04 7.38 7.20 1gjiB1 PHE 46 HZ 0.01 -0.04 -0.13 -0.04 7.32 7.12 1gjiB1 PRO 47 HA 0.09 0.18 0.34 -0.51 4.44 4.53 1gjiB1 PRO 47 HB2 0.29 0.00 0.08 -0.04 2.28 2.61 1gjiB1 PRO 47 HB3 0.21 0.01 0.04 -0.04 2.02 2.23 1gjiB1 PRO 47 HG2 0.11 0.07 0.00 -0.04 2.03 2.18 1gjiB1 PRO 47 HG3 0.09 -0.04 -0.17 -0.04 2.03 1.86 1gjiB1 PRO 47 HD2 0.27 0.38 0.28 -0.04 3.68 4.57 1gjiB1 PRO 47 HD3 0.20 0.10 0.11 -0.04 3.65 4.02 1gjiB1 SER 48 H 0.05 0.37 0.38 -0.55 8.46 8.71 1gjiB1 SER 48 HA -0.08 0.37 1.01 -0.75 4.49 5.04 1gjiB1 SER 48 HB2 -0.05 -0.07 -0.20 -0.04 3.95 3.59 1gjiB1 SER 48 HB3 -0.02 -0.05 -0.19 -0.04 3.93 3.63 1gjiB1 ILE 49 H -0.17 0.69 0.38 -0.55 8.25 8.59 1gjiB1 ILE 49 HA -0.11 -0.31 1.05 -0.75 4.18 4.06 1gjiB1 ILE 49 HB -0.32 0.10 -0.08 -0.04 1.89 1.55 1gjiB1 ILE 49 HG12 -0.28 -0.01 -0.18 -0.04 1.49 0.98 1gjiB1 ILE 49 HG13 -0.06 0.02 -0.02 -0.04 1.21 1.11 1gjiB1 ILE 49 HG23 -0.95 -0.01 -0.30 -0.04 0.93 -0.38 1gjiB1 ILE 49 HD13 -0.14 0.00 -0.43 -0.04 0.88 0.26 1gjiB1 GLN 50 H -0.11 0.87 0.38 -0.55 8.47 9.06 1gjiB1 GLN 50 HA -0.10 0.30 0.89 -0.75 4.36 4.70 1gjiB1 GLN 50 HB2 -0.10 -0.08 -0.22 -0.04 2.15 1.71 1gjiB1 GLN 50 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.91 1gjiB1 GLN 50 HG2 0.00 0.03 -0.50 -0.04 2.40 1.89 1gjiB1 GLN 50 HG3 -0.03 0.13 -0.18 -0.04 2.39 2.28 1gjiB1 GLN 50 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.77 1gjiB1 GLN 50 HE22 -0.15 -0.05 -0.18 -0.04 7.69 7.27 1gjiB1 ILE 51 H 0.00 0.32 0.11 -0.55 8.25 8.14 1gjiB1 ILE 51 HA -0.00 0.18 0.82 -0.75 4.18 4.42 1gjiB1 ILE 51 HB 0.19 0.02 0.10 -0.04 1.89 2.16 1gjiB1 ILE 51 HG12 -0.02 -0.07 -0.03 -0.04 1.49 1.33 1gjiB1 ILE 51 HG13 0.27 0.06 -0.09 -0.04 1.21 1.41 1gjiB1 ILE 51 HG23 0.07 0.04 -0.17 -0.04 0.93 0.83 1gjiB1 ILE 51 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 1gjiB1 LEU 52 H 0.03 0.19 0.12 -0.55 8.37 8.15 1gjiB1 LEU 52 HA 0.14 0.09 0.65 -0.75 4.35 4.47 1gjiB1 LEU 52 HB2 0.39 -0.03 0.01 -0.04 1.64 1.97 1gjiB1 LEU 52 HB3 0.32 -0.01 -0.00 -0.04 1.64 1.91 1gjiB1 LEU 52 HG 0.11 0.00 -0.05 -0.04 1.64 1.67 1gjiB1 LEU 52 HD13 0.08 0.01 -0.06 -0.04 0.93 0.91 1gjiB1 LEU 52 HD23 -0.13 -0.02 -0.14 -0.04 0.89 0.56 1gjiB1 ASN 53 H 0.16 0.10 0.16 -0.55 8.53 8.40 1gjiB1 ASN 53 HA 0.12 -0.02 0.33 -0.75 4.76 4.44 1gjiB1 ASN 53 HB2 0.18 0.23 0.24 -0.04 2.88 3.48 1gjiB1 ASN 53 HB3 0.11 0.04 0.30 -0.04 2.79 3.20 1gjiB1 ASN 53 HD21 -0.07 -0.03 -0.04 -0.04 7.03 6.85 1gjiB1 ASN 53 HD22 -0.06 0.08 -0.01 -0.04 7.74 7.71 1gjiB1 TYR 54 H 0.22 0.18 -0.02 -0.55 8.29 8.12 1gjiB1 TYR 54 HA 0.12 0.02 0.42 -0.75 4.56 4.37 1gjiB1 TYR 54 HB2 0.11 0.22 -0.30 -0.04 3.06 3.04 1gjiB1 TYR 54 HB3 0.13 0.01 -0.32 -0.04 2.98 2.75 1gjiB1 TYR 54 HD2 0.09 0.03 -0.21 -0.04 7.15 7.02 1gjiB1 TYR 54 HE2 -0.02 0.17 -0.14 -0.04 6.85 6.82 1gjiB1 PHE 55 H -0.85 0.27 0.09 -0.55 8.34 7.30 1gjiB1 PHE 55 HA -0.00 0.22 0.72 -0.75 4.62 4.80 1gjiB1 PHE 55 HB2 -0.06 0.05 -0.02 -0.04 3.15 3.09 1gjiB1 PHE 55 HB3 -0.17 -0.07 0.08 -0.04 3.06 2.86 1gjiB1 PHE 55 HD2 -0.05 0.10 0.05 -0.04 7.28 7.34 1gjiB1 PHE 55 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.23 1gjiB1 PHE 55 HZ -0.01 -0.06 -0.06 -0.04 7.32 7.16 1gjiB1 GLY 56 H -0.27 0.31 0.18 -0.55 8.43 8.11 1gjiB1 GLY 56 HA2 -0.58 -0.09 0.40 -0.51 4.01 3.23 1gjiB1 GLY 56 HA3 -0.31 0.18 0.72 -0.51 4.01 4.10 1gjiB1 LYS 57 H -0.10 0.03 0.19 -0.55 8.42 7.99 1gjiB1 LYS 57 HA -0.15 0.09 0.51 -0.75 4.32 4.01 1gjiB1 LYS 57 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1gjiB1 LYS 57 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 1gjiB1 LYS 57 HG2 -0.05 -0.11 0.16 -0.04 1.46 1.42 1gjiB1 LYS 57 HG3 -0.08 -0.03 0.16 -0.04 1.46 1.48 1gjiB1 LYS 57 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1gjiB1 LYS 57 HD3 -0.02 -0.02 0.06 -0.04 1.68 1.65 1gjiB1 LYS 57 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 1gjiB1 LYS 57 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.95 1gjiB1 VAL 58 H -0.56 0.21 0.18 -0.55 8.24 7.53 1gjiB1 VAL 58 HA -0.38 0.01 0.36 -0.75 4.13 3.36 1gjiB1 VAL 58 HB -0.89 0.02 -0.01 -0.04 2.12 1.19 1gjiB1 VAL 58 HG13 -0.16 0.12 0.22 -0.04 0.97 1.11 1gjiB1 VAL 58 HG23 -0.83 0.06 -0.57 -0.04 0.95 -0.43 1gjiB1 LYS 59 H -0.48 0.58 0.28 -0.55 8.42 8.26 1gjiB1 LYS 59 HA -0.02 0.21 1.11 -0.75 4.32 4.87 1gjiB1 LYS 59 HB2 -0.58 -0.09 -0.06 -0.04 1.87 1.10 1gjiB1 LYS 59 HB3 -0.51 0.02 0.07 -0.04 1.79 1.33 1gjiB1 LYS 59 HG2 0.07 0.12 -0.42 -0.04 1.46 1.18 1gjiB1 LYS 59 HG3 -0.08 -0.05 -0.08 -0.04 1.46 1.21 1gjiB1 LYS 59 HD2 -0.26 0.00 -0.10 -0.04 1.69 1.29 1gjiB1 LYS 59 HD3 -0.28 0.04 -0.15 -0.04 1.68 1.25 1gjiB1 LYS 59 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.75 1gjiB1 LYS 59 HE3 -0.04 -0.08 -0.05 -0.04 2.99 2.77 1gjiB1 ILE 60 H 0.24 0.78 0.42 -0.55 8.25 9.14 1gjiB1 ILE 60 HA 0.27 0.19 0.98 -0.75 4.18 4.87 1gjiB1 ILE 60 HB 0.01 0.01 -0.19 -0.04 1.89 1.67 1gjiB1 ILE 60 HG12 0.12 0.00 -0.33 -0.04 1.49 1.24 1gjiB1 ILE 60 HG13 0.12 -0.05 -0.26 -0.04 1.21 0.97 1gjiB1 ILE 60 HG23 0.26 0.03 -0.13 -0.04 0.93 1.04 1gjiB1 ILE 60 HD13 0.21 -0.00 -0.21 -0.04 0.88 0.85 1gjiB1 ARG 61 H 0.17 0.36 0.13 -0.55 8.46 8.57 1gjiB1 ARG 61 HA 0.17 0.26 1.15 -0.75 4.34 5.18 1gjiB1 ARG 61 HB2 0.14 -0.05 -0.03 -0.04 1.90 1.92 1gjiB1 ARG 61 HB3 0.28 0.05 0.16 -0.04 1.80 2.26 1gjiB1 ARG 61 HG2 -0.00 -0.02 -0.43 -0.04 1.67 1.18 1gjiB1 ARG 61 HG3 0.16 0.09 -0.10 -0.04 1.67 1.78 1gjiB1 ARG 61 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 1gjiB1 ARG 61 HD3 -0.40 -0.02 -0.10 -0.04 3.22 2.66 1gjiB1 THR 62 H 0.18 0.39 0.19 -0.55 8.28 8.48 1gjiB1 THR 62 HA -0.30 0.25 0.82 -0.75 4.39 4.40 1gjiB1 THR 62 HB -0.25 -0.04 0.12 -0.04 4.32 4.11 1gjiB1 THR 62 HG23 -0.53 -0.01 -0.22 -0.04 1.22 0.42 1gjiB1 THR 63 H -0.24 0.56 0.38 -0.55 8.28 8.44 1gjiB1 THR 63 HA -0.04 0.15 0.94 -0.75 4.39 4.68 1gjiB1 THR 63 HB -0.10 0.05 0.07 -0.04 4.32 4.30 1gjiB1 THR 63 HG23 -0.12 -0.00 -0.16 -0.04 1.22 0.89 1gjiB1 LEU 64 H -0.07 0.25 0.22 -0.55 8.37 8.22 1gjiB1 LEU 64 HA -0.16 0.32 1.01 -0.75 4.35 4.78 1gjiB1 LEU 64 HB2 -0.09 0.12 0.12 -0.04 1.64 1.76 1gjiB1 LEU 64 HB3 -0.14 -0.05 -0.05 -0.04 1.64 1.36 1gjiB1 LEU 64 HG -0.24 -0.03 -0.14 -0.04 1.64 1.19 1gjiB1 LEU 64 HD13 -0.18 0.01 -0.25 -0.04 0.93 0.47 1gjiB1 LEU 64 HD23 -0.22 -0.01 -0.32 -0.04 0.89 0.31 1gjiB1 VAL 65 H -0.10 0.70 0.38 -0.55 8.24 8.68 1gjiB1 VAL 65 HA 0.03 0.18 0.87 -0.75 4.13 4.46 1gjiB1 VAL 65 HB 0.12 -0.08 -0.12 -0.04 2.12 2.00 1gjiB1 VAL 65 HG13 0.06 -0.01 -0.46 -0.04 0.97 0.52 1gjiB1 VAL 65 HG23 -0.10 0.04 -0.25 -0.04 0.95 0.60 1gjiB1 THR 66 H 0.07 0.34 0.14 -0.55 8.28 8.28 1gjiB1 THR 66 HA 0.19 0.12 0.52 -0.75 4.39 4.47 1gjiB1 THR 66 HB 0.07 -0.25 0.20 -0.04 4.32 4.30 1gjiB1 THR 66 HG23 -0.23 0.10 0.05 -0.04 1.22 1.10 1gjiB1 LYS 67 H 0.12 0.08 0.16 -0.55 8.42 8.22 1gjiB1 LYS 67 HA 0.11 0.23 0.57 -0.75 4.32 4.48 1gjiB1 LYS 67 HB2 0.05 0.03 -0.07 -0.04 1.87 1.84 1gjiB1 LYS 67 HB3 0.10 -0.06 0.01 -0.04 1.79 1.80 1gjiB1 LYS 67 HG2 0.09 -0.03 0.01 -0.04 1.46 1.50 1gjiB1 LYS 67 HG3 0.05 0.06 0.03 -0.04 1.46 1.57 1gjiB1 LYS 67 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1gjiB1 LYS 67 HD3 0.14 -0.04 -0.04 -0.04 1.68 1.70 1gjiB1 LYS 67 HE2 0.14 0.03 0.00 -0.04 2.99 3.13 1gjiB1 LYS 67 HE3 0.42 -0.00 -0.02 -0.04 2.99 3.34 1gjiB1 ASN 68 H 0.12 -0.06 -0.13 -0.55 8.53 7.91 1gjiB1 ASN 68 HA 0.04 0.03 0.44 -0.75 4.76 4.51 1gjiB1 ASN 68 HB2 0.07 -0.02 0.07 -0.04 2.88 2.97 1gjiB1 ASN 68 HB3 0.06 0.04 -0.02 -0.04 2.79 2.83 1gjiB1 ASN 68 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1gjiB1 ASN 68 HD22 -0.00 -0.05 0.10 -0.04 7.74 7.74 1gjiB1 GLU 69 H -0.06 0.06 0.10 -0.55 8.60 8.14 1gjiB1 GLU 69 HA -0.31 0.06 0.27 -0.75 4.29 3.55 1gjiB1 GLU 69 HB2 -0.10 -0.04 0.14 -0.04 2.09 2.05 1gjiB1 GLU 69 HB3 -0.14 0.01 0.07 -0.04 1.99 1.89 1gjiB1 GLU 69 HG2 -0.23 0.02 -0.14 -0.04 2.34 1.94 1gjiB1 GLU 69 HG3 -0.16 0.01 0.04 -0.04 2.34 2.19 1gjiB1 PRO 70 HA -0.37 0.12 0.63 -0.51 4.44 4.30 1gjiB1 PRO 70 HB2 -0.07 0.03 -0.00 -0.04 2.28 2.19 1gjiB1 PRO 70 HB3 -0.12 -0.00 0.02 -0.04 2.02 1.88 1gjiB1 PRO 70 HG2 -0.04 0.02 0.02 -0.04 2.03 1.99 1gjiB1 PRO 70 HG3 -0.05 -0.00 0.01 -0.04 2.03 1.94 1gjiB1 PRO 70 HD2 -0.09 -0.05 -0.09 -0.04 3.68 3.41 1gjiB1 PRO 70 HD3 -0.12 0.07 0.01 -0.04 3.65 3.56 1gjiB1 TYR 71 H -0.75 0.25 0.09 -0.55 8.29 7.33 1gjiB1 TYR 71 HA -0.04 -0.01 0.31 -0.75 4.56 4.07 1gjiB1 TYR 71 HB2 -0.40 -0.05 0.08 -0.04 3.06 2.65 1gjiB1 TYR 71 HB3 0.11 -0.04 -0.11 -0.04 2.98 2.90 1gjiB1 TYR 71 HD2 -0.61 -0.02 -0.15 -0.04 7.15 6.33 1gjiB1 TYR 71 HE2 -0.11 -0.06 -0.16 -0.04 6.85 6.48 1gjiB1 LYS 72 H 0.06 0.09 0.25 -0.55 8.42 8.27 1gjiB1 LYS 72 HA 0.09 0.16 0.89 -0.75 4.32 4.71 1gjiB1 LYS 72 HB2 -0.06 0.08 0.10 -0.04 1.87 1.95 1gjiB1 LYS 72 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.68 1gjiB1 LYS 72 HG2 -0.05 -0.02 0.12 -0.04 1.46 1.47 1gjiB1 LYS 72 HG3 -0.32 0.07 -0.04 -0.04 1.46 1.13 1gjiB1 LYS 72 HD2 -0.09 -0.07 -0.05 -0.04 1.69 1.44 1gjiB1 LYS 72 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1gjiB1 LYS 72 HE2 0.18 0.17 -0.10 -0.04 2.99 3.20 1gjiB1 LYS 72 HE3 0.06 0.02 -0.12 -0.04 2.99 2.91 1gjiB1 PRO 73 HA -0.03 0.17 0.54 -0.51 4.44 4.61 1gjiB1 PRO 73 HB2 -0.07 0.06 0.01 -0.04 2.28 2.24 1gjiB1 PRO 73 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1gjiB1 PRO 73 HG2 -0.09 -0.03 0.09 -0.04 2.03 1.95 1gjiB1 PRO 73 HG3 -0.05 0.25 0.14 -0.04 2.03 2.33 1gjiB1 PRO 73 HD2 -0.02 0.03 0.26 -0.04 3.68 3.91 1gjiB1 PRO 73 HD3 0.01 0.05 0.20 -0.04 3.65 3.86 1gjiB1 HIS 74 H 0.01 0.55 0.28 -0.55 8.41 8.71 1gjiB1 HIS 74 HA -0.24 0.11 0.71 -0.75 4.63 4.45 1gjiB1 HIS 74 HB2 -0.12 -0.05 -0.34 -0.04 3.26 2.70 1gjiB1 HIS 74 HB3 -0.12 0.03 -0.14 -0.04 3.20 2.93 1gjiB1 HIS 74 HD2 -0.08 -0.03 -0.11 -0.04 6.97 6.70 1gjiB1 HIS 74 HE1 -0.67 -0.12 -0.02 -0.04 7.75 6.89 1gjiB1 PRO 75 HA -0.04 0.12 0.34 -0.51 4.44 4.35 1gjiB1 PRO 75 HB2 -0.11 -0.09 -0.01 -0.04 2.28 2.02 1gjiB1 PRO 75 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 1gjiB1 PRO 75 HG2 -0.21 -0.03 0.05 -0.04 2.03 1.79 1gjiB1 PRO 75 HG3 -0.17 0.11 0.05 -0.04 2.03 1.98 1gjiB1 PRO 75 HD2 -0.87 0.03 0.14 -0.04 3.68 2.94 1gjiB1 PRO 75 HD3 -0.72 0.21 0.21 -0.04 3.65 3.32 1gjiB1 HIS 76 H 0.10 0.03 -0.12 -0.55 8.41 7.87 1gjiB1 HIS 76 HA -0.03 -0.11 0.46 -0.75 4.63 4.20 1gjiB1 HIS 76 HB2 -0.25 -0.01 -0.08 -0.04 3.26 2.88 1gjiB1 HIS 76 HB3 -0.25 0.20 -0.06 -0.04 3.20 3.05 1gjiB1 HIS 76 HD2 -0.23 0.04 -0.15 -0.04 6.97 6.59 1gjiB1 HIS 76 HE1 0.08 0.08 0.06 -0.04 7.75 7.92 1gjiB1 ASP 77 H -0.01 0.43 0.28 -0.55 8.40 8.55 1gjiB1 ASP 77 HA -0.01 0.34 0.95 -0.75 4.63 5.16 1gjiB1 ASP 77 HB2 -0.04 -0.09 0.00 -0.04 2.71 2.54 1gjiB1 ASP 77 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.54 1gjiB1 LEU 78 H -0.04 0.35 0.12 -0.55 8.37 8.25 1gjiB1 LEU 78 HA -0.11 0.32 0.82 -0.75 4.35 4.62 1gjiB1 LEU 78 HB2 -0.06 0.16 0.07 -0.04 1.64 1.77 1gjiB1 LEU 78 HB3 -0.03 -0.12 -0.14 -0.04 1.64 1.30 1gjiB1 LEU 78 HG -0.09 -0.02 -0.12 -0.04 1.64 1.37 1gjiB1 LEU 78 HD13 -0.16 0.12 -0.10 -0.04 0.93 0.76 1gjiB1 LEU 78 HD23 -0.14 -0.01 -0.17 -0.04 0.89 0.53 1gjiB1 VAL 79 H -0.07 0.40 0.01 -0.55 8.24 8.03 1gjiB1 VAL 79 HA -0.04 0.18 0.85 -0.75 4.13 4.36 1gjiB1 VAL 79 HB -0.03 -0.00 0.03 -0.04 2.12 2.07 1gjiB1 VAL 79 HG13 -0.05 0.00 -0.34 -0.04 0.97 0.54 1gjiB1 VAL 79 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 1gjiB1 GLY 80 H -0.03 0.15 0.11 -0.55 8.43 8.12 1gjiB1 GLY 80 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1gjiB1 GLY 80 HA3 -0.00 0.28 0.77 -0.51 4.01 4.56 1gjiB1 LYS 81 H 0.01 0.06 0.13 -0.55 8.42 8.07 1gjiB1 LYS 81 HA -0.00 -0.09 0.44 -0.75 4.32 3.92 1gjiB1 LYS 81 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1gjiB1 LYS 81 HB3 0.03 0.01 0.20 -0.04 1.79 1.99 1gjiB1 LYS 81 HG2 0.13 0.10 -0.24 -0.04 1.46 1.41 1gjiB1 LYS 81 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.38 1gjiB1 LYS 81 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1gjiB1 LYS 81 HD3 0.02 -0.07 0.04 -0.04 1.68 1.62 1gjiB1 LYS 81 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1gjiB1 LYS 81 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1gjiB1 ASP 82 H -0.04 0.02 0.26 -0.55 8.40 8.08 1gjiB1 ASP 82 HA -0.13 -0.03 0.40 -0.75 4.63 4.11 1gjiB1 ASP 82 HB2 -0.24 0.20 -0.00 -0.04 2.71 2.63 1gjiB1 ASP 82 HB3 -0.44 0.17 0.34 -0.04 2.70 2.72 1gjiB1 CYS 83 H -0.06 0.27 0.07 -0.55 8.50 8.23 1gjiB1 CYS 83 HA -0.14 0.31 0.94 -0.75 4.58 4.94 1gjiB1 CYS 83 HB2 -0.03 -0.06 0.00 -0.04 2.97 2.84 1gjiB1 CYS 83 HB3 -0.06 0.17 -0.15 -0.04 2.97 2.89 1gjiB1 ARG 84 H -0.35 0.88 0.33 -0.55 8.46 8.76 1gjiB1 ARG 84 HA -0.14 -0.03 0.52 -0.75 4.34 3.93 1gjiB1 ARG 84 HB2 -0.17 0.10 -0.12 -0.04 1.90 1.67 1gjiB1 ARG 84 HB3 -0.30 0.05 -0.03 -0.04 1.80 1.49 1gjiB1 ARG 84 HG2 -0.13 0.03 -0.12 -0.04 1.67 1.40 1gjiB1 ARG 84 HG3 -0.10 -0.07 0.14 -0.04 1.67 1.60 1gjiB1 ARG 84 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.05 1gjiB1 ARG 84 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.07 1gjiB1 ASP 85 H -0.10 0.12 0.17 -0.55 8.40 8.04 1gjiB1 ASP 85 HA -0.03 -0.00 0.36 -0.75 4.63 4.21 1gjiB1 ASP 85 HB2 -0.09 0.27 0.12 -0.04 2.71 2.97 1gjiB1 ASP 85 HB3 0.06 0.05 0.24 -0.04 2.70 3.02 1gjiB1 GLY 86 H -0.07 -0.02 -0.23 -0.55 8.43 7.56 1gjiB1 GLY 86 HA2 -0.02 -0.13 0.37 -0.51 4.01 3.72 1gjiB1 GLY 86 HA3 0.03 0.22 0.46 -0.51 4.01 4.21 1gjiB1 TYR 87 H -0.24 0.35 -0.26 -0.55 8.29 7.60 1gjiB1 TYR 87 HA -0.05 0.14 0.90 -0.75 4.56 4.79 1gjiB1 TYR 87 HB2 -0.05 0.18 0.15 -0.04 3.06 3.31 1gjiB1 TYR 87 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.81 1gjiB1 TYR 87 HD2 -0.04 0.15 -0.23 -0.04 7.15 6.98 1gjiB1 TYR 87 HE2 -0.05 -0.05 -0.06 -0.04 6.85 6.65 1gjiB1 TYR 88 H 0.18 0.63 0.35 -0.55 8.29 8.89 1gjiB1 TYR 88 HA -0.11 0.30 1.00 -0.75 4.56 4.99 1gjiB1 TYR 88 HB2 -0.10 -0.01 -0.06 -0.04 3.06 2.85 1gjiB1 TYR 88 HB3 -0.14 -0.04 0.18 -0.04 2.98 2.94 1gjiB1 TYR 88 HD2 -0.09 -0.06 -0.27 -0.04 7.15 6.70 1gjiB1 TYR 88 HE2 0.05 -0.03 -0.16 -0.04 6.85 6.68 1gjiB1 GLU 89 H -0.53 0.57 0.38 -0.55 8.60 8.47 1gjiB1 GLU 89 HA -0.01 0.27 1.01 -0.75 4.29 4.81 1gjiB1 GLU 89 HB2 0.20 0.04 -0.11 -0.04 2.09 2.18 1gjiB1 GLU 89 HB3 -0.10 -0.05 0.07 -0.04 1.99 1.88 1gjiB1 GLU 89 HG2 -0.05 -0.09 -0.17 -0.04 2.34 1.99 1gjiB1 GLU 89 HG3 0.02 0.11 0.04 -0.04 2.34 2.47 1gjiB1 ALA 90 H 0.00 0.65 0.41 -0.55 8.40 8.91 1gjiB1 ALA 90 HA -0.10 0.02 0.63 -0.75 4.34 4.14 1gjiB1 ALA 90 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 1gjiB1 GLU 91 H 0.02 0.07 0.22 -0.55 8.60 8.36 1gjiB1 GLU 91 HA -0.02 0.25 1.03 -0.75 4.29 4.79 1gjiB1 GLU 91 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1gjiB1 GLU 91 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 1gjiB1 GLU 91 HG2 -0.13 0.06 -0.04 -0.04 2.34 2.19 1gjiB1 GLU 91 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26 1gjiB1 PHE 92 H -0.20 0.45 0.28 -0.55 8.34 8.31 1gjiB1 PHE 92 HA 0.00 -0.07 0.55 -0.75 4.62 4.34 1gjiB1 PHE 92 HB2 0.01 0.08 -0.01 -0.04 3.15 3.19 1gjiB1 PHE 92 HB3 0.03 0.13 -0.14 -0.04 3.06 3.05 1gjiB1 PHE 92 HD2 0.00 0.08 -0.32 -0.04 7.28 7.00 1gjiB1 PHE 92 HE2 -0.01 -0.03 -0.52 -0.04 7.38 6.77 1gjiB1 PHE 92 HZ -0.06 0.01 -0.24 -0.04 7.32 6.99 1gjiB1 GLY 93 H 0.06 0.06 0.12 -0.55 8.43 8.12 1gjiB1 GLY 93 HA2 -0.07 -0.01 0.45 -0.51 4.01 3.87 1gjiB1 GLY 93 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.84 1gjiB1 PRO 94 HA -0.12 0.17 0.36 -0.51 4.44 4.35 1gjiB1 PRO 94 HB2 -1.51 0.07 -0.00 -0.04 2.28 0.80 1gjiB1 PRO 94 HB3 -0.91 -0.09 0.11 -0.04 2.02 1.09 1gjiB1 PRO 94 HG2 -0.12 0.04 -0.02 -0.04 2.03 1.88 1gjiB1 PRO 94 HG3 -0.31 0.04 0.05 -0.04 2.03 1.77 1gjiB1 PRO 94 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 1gjiB1 PRO 94 HD3 -0.17 0.02 0.12 -0.04 3.65 3.59 1gjiB1 GLU 95 H 0.03 -0.14 -0.73 -0.55 8.60 7.22 1gjiB1 GLU 95 HA 0.13 -0.03 0.16 -0.75 4.29 3.80 1gjiB1 GLU 95 HB2 0.07 0.12 -0.05 -0.04 2.09 2.19 1gjiB1 GLU 95 HB3 0.06 -0.31 0.19 -0.04 1.99 1.89 1gjiB1 GLU 95 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1gjiB1 GLU 95 HG3 0.06 0.01 0.02 -0.04 2.34 2.38 1gjiB1 ARG 96 H 0.05 -0.01 0.07 -0.55 8.46 8.02 1gjiB1 ARG 96 HA 0.03 -0.10 0.38 -0.75 4.34 3.90 1gjiB1 ARG 96 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 1gjiB1 ARG 96 HB3 -0.04 0.01 -0.02 -0.04 1.80 1.71 1gjiB1 ARG 96 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 1gjiB1 ARG 96 HG3 0.01 -0.06 0.10 -0.04 1.67 1.68 1gjiB1 ARG 96 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1gjiB1 ARG 96 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1gjiB1 ARG 97 H 0.01 -0.02 0.19 -0.55 8.46 8.08 1gjiB1 ARG 97 HA 0.06 0.19 0.43 -0.75 4.34 4.26 1gjiB1 ARG 97 HB2 -0.08 -0.15 0.15 -0.04 1.90 1.79 1gjiB1 ARG 97 HB3 -0.00 0.03 0.08 -0.04 1.80 1.86 1gjiB1 ARG 97 HG2 0.03 0.07 0.10 -0.04 1.67 1.84 1gjiB1 ARG 97 HG3 0.02 -0.05 0.20 -0.04 1.67 1.80 1gjiB1 ARG 97 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.21 1gjiB1 ARG 97 HD3 -0.05 -0.05 0.07 -0.04 3.22 3.15 1gjiB1 VAL 98 H -0.14 -0.05 -0.02 -0.55 8.24 7.48 1gjiB1 VAL 98 HA -0.21 0.07 0.36 -0.75 4.13 3.59 1gjiB1 VAL 98 HB -0.25 -0.05 0.01 -0.04 2.12 1.79 1gjiB1 VAL 98 HG13 -0.29 -0.02 -0.30 -0.04 0.97 0.32 1gjiB1 VAL 98 HG23 -0.64 -0.01 -0.04 -0.04 0.95 0.22 1gjiB1 LEU 99 H -0.23 0.44 0.23 -0.55 8.37 8.27 1gjiB1 LEU 99 HA -0.31 0.15 0.96 -0.75 4.35 4.41 1gjiB1 LEU 99 HB2 -0.31 0.08 0.23 -0.04 1.64 1.60 1gjiB1 LEU 99 HB3 -0.62 -0.02 -0.04 -0.04 1.64 0.93 1gjiB1 LEU 99 HG -0.24 0.17 -0.17 -0.04 1.64 1.36 1gjiB1 LEU 99 HD13 -0.67 -0.02 -0.14 -0.04 0.93 0.06 1gjiB1 LEU 99 HD23 -0.19 0.02 -0.05 -0.04 0.89 0.63 1gjiB1 SER 100 H -0.33 0.16 0.05 -0.55 8.46 7.80 1gjiB1 SER 100 HA -0.30 0.25 0.78 -0.75 4.49 4.47 1gjiB1 SER 100 HB2 0.02 0.02 -0.13 -0.04 3.95 3.82 1gjiB1 SER 100 HB3 -0.07 -0.04 -0.10 -0.04 3.93 3.68 1gjiB1 PHE 101 H -0.02 0.60 0.01 -0.55 8.34 8.38 1gjiB1 PHE 101 HA -0.15 0.07 0.75 -0.75 4.62 4.54 1gjiB1 PHE 101 HB2 -0.09 0.07 0.09 -0.04 3.15 3.18 1gjiB1 PHE 101 HB3 -0.34 0.00 -0.14 -0.04 3.06 2.55 1gjiB1 PHE 101 HD2 -0.13 0.07 -0.18 -0.04 7.28 7.00 1gjiB1 PHE 101 HE2 -0.03 -0.05 -0.19 -0.04 7.38 7.07 1gjiB1 PHE 101 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.99 1gjiB1 GLN 102 H -0.20 0.09 -0.09 -0.55 8.47 7.73 1gjiB1 GLN 102 HA -0.97 0.17 0.44 -0.75 4.36 3.25 1gjiB1 GLN 102 HB2 -0.37 -0.25 0.18 -0.04 2.15 1.67 1gjiB1 GLN 102 HB3 -1.02 0.04 -0.01 -0.04 2.02 0.99 1gjiB1 GLN 102 HG2 -1.02 0.03 -0.12 -0.04 2.40 1.25 1gjiB1 GLN 102 HG3 -0.34 0.01 -0.06 -0.04 2.39 1.95 1gjiB1 GLN 102 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.81 1gjiB1 GLN 102 HE22 -0.13 0.03 -0.03 -0.04 7.69 7.52 1gjiB1 ASN 103 H -0.18 0.04 0.03 -0.55 8.53 7.87 1gjiB1 ASN 103 HA -0.06 0.07 0.40 -0.75 4.76 4.41 1gjiB1 ASN 103 HB2 -0.07 -0.02 0.15 -0.04 2.88 2.90 1gjiB1 ASN 103 HB3 -0.01 0.02 0.23 -0.04 2.79 2.99 1gjiB1 ASN 103 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1gjiB1 ASN 103 HD22 -0.02 0.16 0.01 -0.04 7.74 7.85 1gjiB1 LEU 104 H -0.02 0.27 0.36 -0.55 8.37 8.43 1gjiB1 LEU 104 HA -0.06 0.15 0.72 -0.75 4.35 4.41 1gjiB1 LEU 104 HB2 -0.02 0.18 0.10 -0.04 1.64 1.86 1gjiB1 LEU 104 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 1gjiB1 LEU 104 HG -0.16 -0.06 -0.49 -0.04 1.64 0.89 1gjiB1 LEU 104 HD13 -0.22 0.01 -0.10 -0.04 0.93 0.58 1gjiB1 LEU 104 HD23 -0.26 0.02 -0.09 -0.04 0.89 0.51 1gjiB1 GLY 105 H -0.05 0.59 0.17 -0.55 8.43 8.60 1gjiB1 GLY 105 HA2 -0.04 0.18 0.70 -0.51 4.01 4.33 1gjiB1 GLY 105 HA3 -0.04 -0.10 0.01 -0.51 4.01 3.37 1gjiB1 ILE 106 H -0.11 0.35 0.14 -0.55 8.25 8.09 1gjiB1 ILE 106 HA -0.24 0.35 1.14 -0.75 4.18 4.68 1gjiB1 ILE 106 HB -0.50 -0.03 0.08 -0.04 1.89 1.40 1gjiB1 ILE 106 HG12 -0.33 0.09 -0.21 -0.04 1.49 1.01 1gjiB1 ILE 106 HG13 -0.23 -0.04 -0.42 -0.04 1.21 0.49 1gjiB1 ILE 106 HG23 -1.10 -0.01 -0.30 -0.04 0.93 -0.52 1gjiB1 ILE 106 HD13 -0.44 -0.00 -0.18 -0.04 0.88 0.21 1gjiB1 GLN 107 H -0.16 0.64 0.13 -0.55 8.47 8.53 1gjiB1 GLN 107 HA -0.14 0.31 0.77 -0.75 4.36 4.54 1gjiB1 GLN 107 HB2 -0.07 -0.04 -0.12 -0.04 2.15 1.88 1gjiB1 GLN 107 HB3 -0.07 -0.12 0.00 -0.04 2.02 1.79 1gjiB1 GLN 107 HG2 -0.04 -0.11 -0.22 -0.04 2.40 1.99 1gjiB1 GLN 107 HG3 -0.04 0.19 -0.36 -0.04 2.39 2.13 1gjiB1 GLN 107 HE21 -0.01 -0.00 -0.09 -0.04 6.97 6.83 1gjiB1 GLN 107 HE22 -0.02 -0.03 -0.11 -0.04 7.69 7.48 1gjiB1 CYS 108 H -0.31 0.66 0.11 -0.55 8.50 8.41 1gjiB1 CYS 108 HA -0.71 0.09 0.79 -0.75 4.58 3.99 1gjiB1 CYS 108 HB2 -0.51 0.05 -0.04 -0.04 2.97 2.43 1gjiB1 CYS 108 HB3 -0.62 0.03 -0.07 -0.04 2.97 2.27 1gjiB1 VAL 109 H 0.42 0.16 0.06 -0.55 8.24 8.33 1gjiB1 VAL 109 HA 0.06 0.06 0.67 -0.75 4.13 4.16 1gjiB1 VAL 109 HB 0.09 -0.07 -0.05 -0.04 2.12 2.04 1gjiB1 VAL 109 HG13 0.09 0.03 -0.15 -0.04 0.97 0.90 1gjiB1 VAL 109 HG23 0.17 0.01 -0.19 -0.04 0.95 0.90 1gjiB1 LYS 110 H 0.13 0.07 0.15 -0.55 8.42 8.22 1gjiB1 LYS 110 HA 0.27 0.15 0.46 -0.75 4.32 4.44 1gjiB1 LYS 110 HB2 0.10 -0.16 0.10 -0.04 1.87 1.88 1gjiB1 LYS 110 HB3 0.13 0.04 0.15 -0.04 1.79 2.07 1gjiB1 LYS 110 HG2 0.32 0.07 0.07 -0.04 1.46 1.88 1gjiB1 LYS 110 HG3 0.15 -0.01 0.15 -0.04 1.46 1.71 1gjiB1 LYS 110 HD2 0.07 0.04 0.05 -0.04 1.69 1.81 1gjiB1 LYS 110 HD3 0.09 0.01 0.05 -0.04 1.68 1.80 1gjiB1 LYS 110 HE2 0.07 0.01 0.05 -0.04 2.99 3.07 1gjiB1 LYS 110 HE3 0.06 -0.06 0.04 -0.04 2.99 2.99 1gjiB1 LYS 111 H 0.13 0.18 0.16 -0.55 8.42 8.34 1gjiB1 LYS 111 HA 0.09 0.15 0.34 -0.75 4.32 4.14 1gjiB1 LYS 111 HB2 0.07 -0.04 0.12 -0.04 1.87 1.98 1gjiB1 LYS 111 HB3 0.06 0.05 0.06 -0.04 1.79 1.91 1gjiB1 LYS 111 HG2 0.09 0.06 0.07 -0.04 1.46 1.64 1gjiB1 LYS 111 HG3 0.11 -0.02 0.10 -0.04 1.46 1.62 1gjiB1 LYS 111 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 1gjiB1 LYS 111 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1gjiB1 LYS 111 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 1gjiB1 LYS 111 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1gjiB1 LYS 112 H 0.07 0.01 -0.33 -0.55 8.42 7.62 1gjiB1 LYS 112 HA 0.04 0.11 0.43 -0.75 4.32 4.15 1gjiB1 LYS 112 HB2 0.05 -0.08 0.07 -0.04 1.87 1.86 1gjiB1 LYS 112 HB3 0.04 0.06 -0.03 -0.04 1.79 1.81 1gjiB1 LYS 112 HG2 0.04 -0.05 0.03 -0.04 1.46 1.43 1gjiB1 LYS 112 HG3 0.03 0.03 0.02 -0.04 1.46 1.51 1gjiB1 LYS 112 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1gjiB1 LYS 112 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1gjiB1 LYS 112 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1gjiB1 LYS 112 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1gjiB1 ASP 113 H 0.07 0.06 -0.18 -0.55 8.40 7.80 1gjiB1 ASP 113 HA 0.04 0.02 0.30 -0.75 4.63 4.23 1gjiB1 ASP 113 HB2 0.07 0.11 -0.02 -0.04 2.71 2.83 1gjiB1 ASP 113 HB3 0.05 0.05 0.02 -0.04 2.70 2.78 1gjiB1 LEU 114 H 0.05 0.27 -0.76 -0.55 8.37 7.39 1gjiB1 LEU 114 HA 0.03 0.02 0.23 -0.75 4.35 3.87 1gjiB1 LEU 114 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 1gjiB1 LEU 114 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 1gjiB1 LEU 114 HG 0.05 0.02 0.02 -0.04 1.64 1.68 1gjiB1 LEU 114 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 1gjiB1 LEU 114 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1gjiB1 LYS 115 H 0.03 0.24 -0.12 -0.55 8.42 8.01 1gjiB1 LYS 115 HA 0.03 0.10 0.49 -0.75 4.32 4.18 1gjiB1 LYS 115 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1gjiB1 LYS 115 HB3 0.03 -0.08 0.20 -0.04 1.79 1.90 1gjiB1 LYS 115 HG2 0.03 0.01 -0.25 -0.04 1.46 1.21 1gjiB1 LYS 115 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1gjiB1 LYS 115 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 1gjiB1 LYS 115 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1gjiB1 LYS 115 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1gjiB1 LYS 115 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1gjiB1 GLU 116 H 0.02 0.13 0.03 -0.55 8.60 8.24 1gjiB1 GLU 116 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 1gjiB1 GLU 116 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1gjiB1 GLU 116 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 1gjiB1 GLU 116 HG2 0.02 0.05 -0.16 -0.04 2.34 2.21 1gjiB1 GLU 116 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 1gjiB1 SER 117 H 0.02 0.53 -0.62 -0.55 8.46 7.84 1gjiB1 SER 117 HA 0.01 -0.04 0.35 -0.75 4.49 4.06 1gjiB1 SER 117 HB2 0.03 -0.08 -0.05 -0.04 3.95 3.80 1gjiB1 SER 117 HB3 0.01 0.18 0.07 -0.04 3.93 4.14 1gjiB1 ILE 118 H -0.01 0.55 0.12 -0.55 8.25 8.36 1gjiB1 ILE 118 HA -0.06 0.11 0.50 -0.75 4.18 3.98 1gjiB1 ILE 118 HB -0.03 -0.02 0.17 -0.04 1.89 1.98 1gjiB1 ILE 118 HG12 -0.13 0.06 -0.06 -0.04 1.49 1.33 1gjiB1 ILE 118 HG13 -0.04 0.05 0.10 -0.04 1.21 1.27 1gjiB1 ILE 118 HG23 -0.13 0.03 -0.05 -0.04 0.93 0.74 1gjiB1 ILE 118 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1gjiB1 SER 119 H -0.01 0.38 -0.19 -0.55 8.46 8.09 1gjiB1 SER 119 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1gjiB1 SER 119 HB2 0.01 0.18 0.10 -0.04 3.95 4.20 1gjiB1 SER 119 HB3 0.02 -0.05 0.01 -0.04 3.93 3.87 1gjiB1 LEU 120 H -0.00 0.40 -0.28 -0.55 8.37 7.93 1gjiB1 LEU 120 HA 0.00 0.02 0.43 -0.75 4.35 4.04 1gjiB1 LEU 120 HB2 0.00 0.20 0.09 -0.04 1.64 1.89 1gjiB1 LEU 120 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1gjiB1 LEU 120 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 1gjiB1 LEU 120 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1gjiB1 LEU 120 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 1gjiB1 ARG 121 H -0.03 0.31 -0.35 -0.55 8.46 7.84 1gjiB1 ARG 121 HA -0.02 0.06 0.50 -0.75 4.34 4.12 1gjiB1 ARG 121 HB2 -0.06 0.11 0.14 -0.04 1.90 2.05 1gjiB1 ARG 121 HB3 -0.05 0.07 0.07 -0.04 1.80 1.84 1gjiB1 ARG 121 HG2 -0.02 0.07 0.00 -0.04 1.67 1.69 1gjiB1 ARG 121 HG3 -0.04 0.04 -0.10 -0.04 1.67 1.53 1gjiB1 ARG 121 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.19 1gjiB1 ARG 121 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.17 1gjiB1 ILE 122 H -0.03 0.31 -0.32 -0.55 8.25 7.66 1gjiB1 ILE 122 HA -0.02 0.11 0.51 -0.75 4.18 4.02 1gjiB1 ILE 122 HB -0.01 0.18 0.23 -0.04 1.89 2.24 1gjiB1 ILE 122 HG12 -0.06 0.00 -0.00 -0.04 1.49 1.39 1gjiB1 ILE 122 HG13 -0.10 0.24 0.05 -0.04 1.21 1.37 1gjiB1 ILE 122 HG23 0.02 -0.04 -0.11 -0.04 0.93 0.76 1gjiB1 ILE 122 HD13 -0.18 -0.04 -0.06 -0.04 0.88 0.56 1gjiB1 SER 123 H -0.00 0.65 0.09 -0.55 8.46 8.65 1gjiB1 SER 123 HA 0.00 0.01 0.43 -0.75 4.49 4.18 1gjiB1 SER 123 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 1gjiB1 SER 123 HB3 0.01 -0.06 0.18 -0.04 3.93 4.01 1gjiB1 LYS 124 H -0.01 0.33 -0.76 -0.55 8.42 7.43 1gjiB1 LYS 124 HA 0.00 0.03 0.57 -0.75 4.32 4.17 1gjiB1 LYS 124 HB2 0.01 0.43 -0.19 -0.04 1.87 2.08 1gjiB1 LYS 124 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 1gjiB1 LYS 124 HG2 0.03 -0.07 0.07 -0.04 1.46 1.44 1gjiB1 LYS 124 HG3 0.04 -0.06 0.13 -0.04 1.46 1.54 1gjiB1 LYS 124 HD2 0.07 0.02 0.04 -0.04 1.69 1.78 1gjiB1 LYS 124 HD3 0.19 -0.05 0.06 -0.04 1.68 1.84 1gjiB1 LYS 124 HE2 0.03 0.30 -0.09 -0.04 2.99 3.19 1gjiB1 LYS 124 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 1gjiB1 LYS 125 H -0.02 0.30 0.11 -0.55 8.42 8.25 1gjiB1 LYS 125 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1gjiB1 LYS 125 HB2 -0.02 -0.09 -0.12 -0.04 1.87 1.59 1gjiB1 LYS 125 HB3 -0.04 0.38 0.58 -0.04 1.79 2.67 1gjiB1 LYS 125 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.43 1gjiB1 LYS 125 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.45 1gjiB1 LYS 125 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1gjiB1 LYS 125 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 1gjiB1 LYS 125 HE2 -0.06 0.16 0.04 -0.04 2.99 3.09 1gjiB1 LYS 125 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1gjiB1 ILE 126 H -0.07 0.15 -0.24 -0.55 8.25 7.54 1gjiB1 ILE 126 HA -0.15 -0.01 0.39 -0.75 4.18 3.65 1gjiB1 ILE 126 HB -0.07 0.06 0.28 -0.04 1.89 2.11 1gjiB1 ILE 126 HG12 -0.37 -0.01 -0.01 -0.04 1.49 1.06 1gjiB1 ILE 126 HG13 -0.10 -0.03 -0.02 -0.04 1.21 1.02 1gjiB1 ILE 126 HG23 -0.13 -0.01 -0.03 -0.04 0.93 0.72 1gjiB1 ILE 126 HD13 0.02 -0.00 0.04 -0.04 0.88 0.90 1gjiB1 ASN 127 H -0.08 0.21 0.23 -0.55 8.53 8.35 1gjiB1 ASN 127 HA -0.03 0.11 0.54 -0.75 4.76 4.63 1gjiB1 ASN 127 HB2 -0.02 0.14 -0.25 -0.04 2.88 2.71 1gjiB1 ASN 127 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 1gjiB1 ASN 127 HD21 0.03 0.18 0.10 -0.04 7.03 7.30 1gjiB1 ASN 127 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1gjiB1 PRO 128 HA -0.19 0.08 0.39 -0.51 4.44 4.21 1gjiB1 PRO 128 HB2 -0.65 0.07 0.00 -0.04 2.28 1.66 1gjiB1 PRO 128 HB3 -0.26 0.04 0.07 -0.04 2.02 1.83 1gjiB1 PRO 128 HG2 -0.27 0.07 -0.12 -0.04 2.03 1.67 1gjiB1 PRO 128 HG3 -0.21 0.06 -0.08 -0.04 2.03 1.76 1gjiB1 PRO 128 HD2 -0.06 0.14 0.02 -0.04 3.68 3.74 1gjiB1 PRO 128 HD3 -0.13 0.10 0.05 -0.04 3.65 3.63 1gjiB1 PHE 129 H 0.04 -0.01 -0.64 -0.55 8.34 7.19 1gjiB1 PHE 129 HA 0.02 0.26 0.98 -0.75 4.62 5.12 1gjiB1 PHE 129 HB2 0.04 0.15 0.01 -0.04 3.15 3.31 1gjiB1 PHE 129 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 1gjiB1 PHE 129 HD2 0.08 0.08 -0.02 -0.04 7.28 7.38 1gjiB1 PHE 129 HE2 0.03 0.01 -0.07 -0.04 7.38 7.32 1gjiB1 PHE 129 HZ 0.05 0.04 -0.20 -0.04 7.32 7.16 1gjiB1 ASN 130 H 0.05 0.58 0.03 -0.55 8.53 8.64 1gjiB1 ASN 130 HA 0.04 0.03 0.33 -0.75 4.76 4.41 1gjiB1 ASN 130 HB2 0.07 0.08 -0.16 -0.04 2.88 2.83 1gjiB1 ASN 130 HB3 0.04 -0.08 0.14 -0.04 2.79 2.84 1gjiB1 ASN 130 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1gjiB1 ASN 130 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 1gjiB1 VAL 131 H 0.08 0.03 -0.20 -0.55 8.24 7.60 1gjiB1 VAL 131 HA 0.05 0.15 0.59 -0.75 4.13 4.17 1gjiB1 VAL 131 HB 0.04 -0.03 -0.09 -0.04 2.12 2.01 1gjiB1 VAL 131 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 1gjiB1 VAL 131 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 1gjiB1 PRO 132 HA 0.04 0.02 0.33 -0.51 4.44 4.32 1gjiB1 PRO 132 HB2 0.04 -0.07 -0.03 -0.04 2.28 2.18 1gjiB1 PRO 132 HB3 0.03 -0.04 0.07 -0.04 2.02 2.03 1gjiB1 PRO 132 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1gjiB1 PRO 132 HG3 0.02 0.07 0.10 -0.04 2.03 2.19 1gjiB1 PRO 132 HD2 0.03 0.07 0.15 -0.04 3.68 3.89 1gjiB1 PRO 132 HD3 0.03 0.34 0.29 -0.04 3.65 4.27 1gjiB1 GLU 133 H 0.05 0.10 0.12 -0.55 8.60 8.33 1gjiB1 GLU 133 HA 0.16 0.22 0.41 -0.75 4.29 4.33 1gjiB1 GLU 133 HB2 0.06 0.08 0.15 -0.04 2.09 2.34 1gjiB1 GLU 133 HB3 0.03 -0.17 0.23 -0.04 1.99 2.05 1gjiB1 GLU 133 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1gjiB1 GLU 133 HG3 0.09 0.02 -0.16 -0.04 2.34 2.24 1gjiB1 GLU 134 H -0.01 0.13 0.06 -0.55 8.60 8.23 1gjiB1 GLU 134 HA -0.34 0.07 0.24 -0.75 4.29 3.51 1gjiB1 GLU 134 HB2 -0.10 0.04 0.08 -0.04 2.09 2.06 1gjiB1 GLU 134 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.94 1gjiB1 GLU 134 HG2 -0.01 0.06 -0.36 -0.04 2.34 1.99 1gjiB1 GLU 134 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1gjiB1 GLN 135 H 0.10 0.03 -1.16 -0.55 8.47 6.90 1gjiB1 GLN 135 HA 0.07 0.07 0.52 -0.75 4.36 4.26 1gjiB1 GLN 135 HB2 0.04 -0.09 -0.08 -0.04 2.15 1.98 1gjiB1 GLN 135 HB3 0.07 0.18 -0.13 -0.04 2.02 2.09 1gjiB1 GLN 135 HG2 0.06 0.08 -0.25 -0.04 2.40 2.25 1gjiB1 GLN 135 HG3 0.04 -0.04 -0.01 -0.04 2.39 2.34 1gjiB1 GLN 135 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1gjiB1 GLN 135 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1gjiB1 LEU 136 H 0.17 0.71 0.09 -0.55 8.37 8.80 1gjiB1 LEU 136 HA 0.10 0.04 0.42 -0.75 4.35 4.15 1gjiB1 LEU 136 HB2 0.04 0.08 0.11 -0.04 1.64 1.83 1gjiB1 LEU 136 HB3 0.04 0.11 0.19 -0.04 1.64 1.94 1gjiB1 LEU 136 HG -0.17 -0.08 0.08 -0.04 1.64 1.43 1gjiB1 LEU 136 HD13 -0.07 -0.00 0.09 -0.04 0.93 0.90 1gjiB1 LEU 136 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 1gjiB1 HIS 137 H 0.28 0.16 -1.24 -0.55 8.41 7.06 1gjiB1 HIS 137 HA 0.11 0.21 0.79 -0.75 4.63 4.97 1gjiB1 HIS 137 HB2 0.02 0.16 -0.03 -0.04 3.26 3.37 1gjiB1 HIS 137 HB3 0.02 -0.10 0.13 -0.04 3.20 3.21 1gjiB1 HIS 137 HD2 0.02 -0.05 -0.06 -0.04 6.97 6.84 1gjiB1 HIS 137 HE1 0.02 -0.09 -0.29 -0.04 7.75 7.34 1gjiB1 ASN 138 H 0.21 0.41 -0.27 -0.55 8.53 8.33 1gjiB1 ASN 138 HA -0.13 0.05 0.43 -0.75 4.76 4.35 1gjiB1 ASN 138 HB2 0.06 0.25 0.14 -0.04 2.88 3.29 1gjiB1 ASN 138 HB3 -0.36 -0.07 0.10 -0.04 2.79 2.42 1gjiB1 ASN 138 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1gjiB1 ASN 138 HD22 -0.10 -0.02 -0.05 -0.04 7.74 7.52 1gjiB1 ILE 139 H -0.13 0.70 -0.29 -0.55 8.25 7.98 1gjiB1 ILE 139 HA -0.25 0.07 0.26 -0.75 4.18 3.50 1gjiB1 ILE 139 HB -0.07 -0.06 0.13 -0.04 1.89 1.86 1gjiB1 ILE 139 HG12 0.07 0.03 -0.02 -0.04 1.49 1.53 1gjiB1 ILE 139 HG13 0.03 0.23 0.03 -0.04 1.21 1.46 1gjiB1 ILE 139 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1gjiB1 ILE 139 HD13 0.04 -0.03 0.04 -0.04 0.88 0.89 1gjiB1 ASP 140 H -0.17 0.12 -0.16 -0.55 8.40 7.64 1gjiB1 ASP 140 HA -0.10 0.09 0.52 -0.75 4.63 4.38 1gjiB1 ASP 140 HB2 -0.08 0.02 0.16 -0.04 2.71 2.76 1gjiB1 ASP 140 HB3 -0.06 0.01 0.15 -0.04 2.70 2.76 1gjiB1 GLU 141 H -0.30 0.18 0.03 -0.55 8.60 7.96 1gjiB1 GLU 141 HA -0.07 0.00 0.37 -0.75 4.29 3.85 1gjiB1 GLU 141 HB2 -0.13 0.09 -0.18 -0.04 2.09 1.83 1gjiB1 GLU 141 HB3 -0.27 0.15 -0.13 -0.04 1.99 1.70 1gjiB1 GLU 141 HG2 -0.02 -0.04 0.16 -0.04 2.34 2.40 1gjiB1 GLU 141 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 1gjiB1 TYR 142 H -0.22 0.18 0.27 -0.55 8.29 7.97 1gjiB1 TYR 142 HA -0.04 0.10 0.80 -0.75 4.56 4.67 1gjiB1 TYR 142 HB2 -0.12 -0.01 0.18 -0.04 3.06 3.07 1gjiB1 TYR 142 HB3 -0.24 0.02 -0.00 -0.04 2.98 2.72 1gjiB1 TYR 142 HD2 -0.09 -0.05 -0.10 -0.04 7.15 6.88 1gjiB1 TYR 142 HE2 -0.05 -0.01 -0.21 -0.04 6.85 6.53 1gjiB1 ASP 143 H 0.15 0.19 0.21 -0.55 8.40 8.40 1gjiB1 ASP 143 HA 0.11 0.09 0.72 -0.75 4.63 4.79 1gjiB1 ASP 143 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 1gjiB1 ASP 143 HB3 0.16 0.04 0.22 -0.04 2.70 3.09 1gjiB1 LEU 144 H 0.13 0.21 0.19 -0.55 8.37 8.36 1gjiB1 LEU 144 HA 0.29 0.17 0.51 -0.75 4.35 4.57 1gjiB1 LEU 144 HB2 0.19 -0.03 0.07 -0.04 1.64 1.83 1gjiB1 LEU 144 HB3 0.34 0.00 0.15 -0.04 1.64 2.10 1gjiB1 LEU 144 HG 0.09 0.09 0.09 -0.04 1.64 1.87 1gjiB1 LEU 144 HD13 0.11 -0.00 -0.00 -0.04 0.93 0.99 1gjiB1 LEU 144 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 1gjiB1 ASN 145 H 0.18 0.01 -0.57 -0.55 8.53 7.61 1gjiB1 ASN 145 HA -0.05 0.19 0.91 -0.75 4.76 5.06 1gjiB1 ASN 145 HB2 0.08 0.02 -0.01 -0.04 2.88 2.93 1gjiB1 ASN 145 HB3 -0.01 0.04 0.14 -0.04 2.79 2.92 1gjiB1 ASN 145 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.99 1gjiB1 ASN 145 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 1gjiB1 VAL 146 H 0.23 0.34 -0.11 -0.55 8.24 8.15 1gjiB1 VAL 146 HA 0.08 0.35 0.77 -0.75 4.13 4.58 1gjiB1 VAL 146 HB 0.07 0.05 -0.09 -0.04 2.12 2.11 1gjiB1 VAL 146 HG13 0.15 -0.06 -0.03 -0.04 0.97 0.99 1gjiB1 VAL 146 HG23 -0.33 -0.00 -0.16 -0.04 0.95 0.42 1gjiB1 VAL 147 H -0.01 0.41 0.26 -0.55 8.24 8.35 1gjiB1 VAL 147 HA -0.09 0.22 0.87 -0.75 4.13 4.38 1gjiB1 VAL 147 HB -0.28 0.01 0.09 -0.04 2.12 1.91 1gjiB1 VAL 147 HG13 -0.90 -0.03 -0.25 -0.04 0.97 -0.25 1gjiB1 VAL 147 HG23 -0.21 0.00 -0.18 -0.04 0.95 0.53 1gjiB1 ARG 148 H -0.12 0.49 0.32 -0.55 8.46 8.59 1gjiB1 ARG 148 HA -0.13 0.19 0.69 -0.75 4.34 4.34 1gjiB1 ARG 148 HB2 -0.14 0.08 -0.17 -0.04 1.90 1.63 1gjiB1 ARG 148 HB3 -0.19 0.04 -0.12 -0.04 1.80 1.49 1gjiB1 ARG 148 HG2 -0.11 0.14 -0.24 -0.04 1.67 1.42 1gjiB1 ARG 148 HG3 -0.09 -0.12 -0.52 -0.04 1.67 0.89 1gjiB1 ARG 148 HD2 -0.02 0.51 0.03 -0.04 3.22 3.69 1gjiB1 ARG 148 HD3 -0.34 -0.03 -0.11 -0.04 3.22 2.70 1gjiB1 LEU 149 H -0.15 0.20 0.10 -0.55 8.37 7.98 1gjiB1 LEU 149 HA -0.29 0.22 0.77 -0.75 4.35 4.30 1gjiB1 LEU 149 HB2 -0.30 -0.10 0.11 -0.04 1.64 1.31 1gjiB1 LEU 149 HB3 -0.78 0.01 -0.07 -0.04 1.64 0.75 1gjiB1 LEU 149 HG -0.16 0.03 -0.06 -0.04 1.64 1.40 1gjiB1 LEU 149 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 1gjiB1 LEU 149 HD23 -0.25 0.01 -0.19 -0.04 0.89 0.42 1gjiB1 CYS 150 H -0.33 0.89 0.38 -0.55 8.50 8.89 1gjiB1 CYS 150 HA -0.14 0.30 1.05 -0.75 4.58 5.03 1gjiB1 CYS 150 HB2 -0.11 -0.04 -0.16 -0.04 2.97 2.62 1gjiB1 CYS 150 HB3 -0.18 -0.08 0.11 -0.04 2.97 2.78 1gjiB1 PHE 151 H 0.06 0.40 0.16 -0.55 8.34 8.40 1gjiB1 PHE 151 HA -0.13 0.07 0.57 -0.75 4.62 4.38 1gjiB1 PHE 151 HB2 -0.08 -0.02 0.04 -0.04 3.15 3.05 1gjiB1 PHE 151 HB3 -0.08 -0.04 -0.12 -0.04 3.06 2.77 1gjiB1 PHE 151 HD2 -0.17 0.04 -0.19 -0.04 7.28 6.92 1gjiB1 PHE 151 HE2 -0.22 0.01 -0.16 -0.04 7.38 6.97 1gjiB1 PHE 151 HZ -0.04 0.01 -0.14 -0.04 7.32 7.11 1gjiB1 GLN 152 H 0.03 0.16 0.06 -0.55 8.47 8.18 1gjiB1 GLN 152 HA -0.15 0.20 0.81 -0.75 4.36 4.47 1gjiB1 GLN 152 HB2 -0.12 0.08 -0.14 -0.04 2.15 1.93 1gjiB1 GLN 152 HB3 0.02 -0.08 0.24 -0.04 2.02 2.16 1gjiB1 GLN 152 HG2 -0.68 -0.00 -0.10 -0.04 2.40 1.58 1gjiB1 GLN 152 HG3 -0.30 0.08 0.02 -0.04 2.39 2.16 1gjiB1 GLN 152 HE21 -0.07 -0.08 -0.00 -0.04 6.97 6.77 1gjiB1 GLN 152 HE22 -0.20 0.08 0.01 -0.04 7.69 7.53 1gjiB1 ALA 153 H -0.09 0.21 -0.01 -0.55 8.40 7.97 1gjiB1 ALA 153 HA 0.15 0.14 0.91 -0.75 4.34 4.78 1gjiB1 ALA 153 HB3 0.07 0.00 -0.04 -0.04 1.41 1.39 1gjiB1 PHE 154 H 0.34 0.84 0.35 -0.55 8.34 9.31 1gjiB1 PHE 154 HA 0.02 0.15 0.88 -0.75 4.62 4.91 1gjiB1 PHE 154 HB2 0.01 -0.09 -0.01 -0.04 3.15 3.02 1gjiB1 PHE 154 HB3 0.06 -0.04 -0.46 -0.04 3.06 2.58 1gjiB1 PHE 154 HD2 0.01 0.03 -0.19 -0.04 7.28 7.09 1gjiB1 PHE 154 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1gjiB1 PHE 154 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 1gjiB1 LEU 155 H 0.08 0.95 0.19 -0.55 8.37 9.03 1gjiB1 LEU 155 HA 0.01 0.14 0.73 -0.75 4.35 4.48 1gjiB1 LEU 155 HB2 0.01 -0.01 0.07 -0.04 1.64 1.68 1gjiB1 LEU 155 HB3 -0.06 0.03 0.12 -0.04 1.64 1.69 1gjiB1 LEU 155 HG -0.10 0.06 -0.08 -0.04 1.64 1.48 1gjiB1 LEU 155 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.52 1gjiB1 LEU 155 HD23 -0.42 -0.01 -0.28 -0.04 0.89 0.13 1gjiB1 PRO 156 HA -0.08 0.28 0.59 -0.51 4.44 4.72 1gjiB1 PRO 156 HB2 0.05 -0.04 0.07 -0.04 2.28 2.32 1gjiB1 PRO 156 HB3 -0.10 0.02 0.08 -0.04 2.02 1.98 1gjiB1 PRO 156 HG2 0.15 0.00 0.11 -0.04 2.03 2.25 1gjiB1 PRO 156 HG3 0.22 0.01 0.03 -0.04 2.03 2.24 1gjiB1 PRO 156 HD2 0.18 0.06 0.20 -0.04 3.68 4.08 1gjiB1 PRO 156 HD3 0.07 0.19 0.29 -0.04 3.65 4.17 1gjiB1 ASP 157 H -0.08 0.58 0.16 -0.55 8.40 8.52 1gjiB1 ASP 157 HA 0.03 0.16 0.62 -0.75 4.63 4.69 1gjiB1 ASP 157 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 1gjiB1 ASP 157 HB3 0.02 -0.11 -0.01 -0.04 2.70 2.55 1gjiB1 GLU 158 H 0.02 0.11 0.04 -0.55 8.60 8.23 1gjiB1 GLU 158 HA 0.05 0.03 0.34 -0.75 4.29 3.95 1gjiB1 GLU 158 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1gjiB1 GLU 158 HB3 0.03 -0.02 0.17 -0.04 1.99 2.12 1gjiB1 GLU 158 HG2 0.05 0.07 -0.04 -0.04 2.34 2.38 1gjiB1 GLU 158 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1gjiB1 HIS 159 H 0.07 0.23 0.34 -0.55 8.41 8.49 1gjiB1 HIS 159 HA -0.04 -0.03 0.42 -0.75 4.63 4.23 1gjiB1 HIS 159 HB2 -0.02 -0.07 -0.12 -0.04 3.26 3.02 1gjiB1 HIS 159 HB3 -0.02 0.13 0.23 -0.04 3.20 3.50 1gjiB1 HIS 159 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1gjiB1 HIS 159 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 1gjiB1 GLY 160 H -0.22 0.25 0.08 -0.55 8.43 8.00 1gjiB1 GLY 160 HA2 -0.18 0.01 0.24 -0.51 4.01 3.57 1gjiB1 GLY 160 HA3 -0.11 0.06 0.47 -0.51 4.01 3.93 1gjiB1 ASN 161 H -0.14 0.10 -0.01 -0.55 8.53 7.93 1gjiB1 ASN 161 HA -0.53 0.23 0.78 -0.75 4.76 4.48 1gjiB1 ASN 161 HB2 -0.12 0.03 0.07 -0.04 2.88 2.82 1gjiB1 ASN 161 HB3 -0.16 -0.15 0.19 -0.04 2.79 2.63 1gjiB1 ASN 161 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.89 1gjiB1 ASN 161 HD22 -0.04 0.02 0.00 -0.04 7.74 7.69 1gjiB1 TYR 162 H -0.09 0.19 0.04 -0.55 8.29 7.89 1gjiB1 TYR 162 HA 0.00 0.21 0.89 -0.75 4.56 4.91 1gjiB1 TYR 162 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1gjiB1 TYR 162 HB3 0.05 0.23 -0.40 -0.04 2.98 2.82 1gjiB1 TYR 162 HD2 -0.07 0.04 -0.16 -0.04 7.15 6.93 1gjiB1 TYR 162 HE2 -0.10 0.05 -0.27 -0.04 6.85 6.50 1gjiB1 THR 163 H 0.11 0.11 0.11 -0.55 8.28 8.06 1gjiB1 THR 163 HA 0.14 0.23 0.84 -0.75 4.39 4.85 1gjiB1 THR 163 HB 0.05 -0.04 -0.05 -0.04 4.32 4.24 1gjiB1 THR 163 HG23 0.06 0.01 -0.04 -0.04 1.22 1.21 1gjiB1 LEU 164 H 0.10 0.09 0.00 -0.55 8.37 8.02 1gjiB1 LEU 164 HA 0.07 0.05 0.42 -0.75 4.35 4.13 1gjiB1 LEU 164 HB2 0.07 -0.02 0.05 -0.04 1.64 1.69 1gjiB1 LEU 164 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 1gjiB1 LEU 164 HG 0.06 -0.08 -0.21 -0.04 1.64 1.37 1gjiB1 LEU 164 HD13 0.06 0.01 -0.00 -0.04 0.93 0.96 1gjiB1 LEU 164 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.82 1gjiB1 ALA 165 H 0.06 0.24 0.36 -0.55 8.40 8.51 1gjiB1 ALA 165 HA -0.22 0.05 0.71 -0.75 4.34 4.12 1gjiB1 ALA 165 HB3 -0.19 0.01 0.06 -0.04 1.41 1.25 1gjiB1 LEU 166 H -0.21 0.61 0.34 -0.55 8.37 8.56 1gjiB1 LEU 166 HA -0.03 0.09 0.61 -0.75 4.35 4.27 1gjiB1 LEU 166 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 1gjiB1 LEU 166 HB3 0.01 -0.01 0.13 -0.04 1.64 1.74 1gjiB1 LEU 166 HG -0.06 0.00 -0.06 -0.04 1.64 1.49 1gjiB1 LEU 166 HD13 0.00 -0.05 -0.25 -0.04 0.93 0.59 1gjiB1 LEU 166 HD23 0.00 0.07 -0.11 -0.04 0.89 0.81 1gjiB1 PRO 167 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1gjiB1 PRO 167 HB2 0.08 -0.06 0.05 -0.04 2.28 2.31 1gjiB1 PRO 167 HB3 0.07 0.04 0.08 -0.04 2.02 2.18 1gjiB1 PRO 167 HG2 0.08 -0.02 0.11 -0.04 2.03 2.16 1gjiB1 PRO 167 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 1gjiB1 PRO 167 HD2 0.07 0.01 0.26 -0.04 3.68 3.97 1gjiB1 PRO 167 HD3 0.02 0.17 0.30 -0.04 3.65 4.11 1gjiB1 PRO 168 HA -0.12 0.19 0.65 -0.51 4.44 4.64 1gjiB1 PRO 168 HB2 -0.57 -0.06 0.11 -0.04 2.28 1.72 1gjiB1 PRO 168 HB3 -0.56 -0.01 0.03 -0.04 2.02 1.45 1gjiB1 PRO 168 HG2 -0.39 0.38 0.22 -0.04 2.03 2.20 1gjiB1 PRO 168 HG3 -0.28 0.01 0.13 -0.04 2.03 1.85 1gjiB1 PRO 168 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 1gjiB1 PRO 168 HD3 -0.07 0.11 0.22 -0.04 3.65 3.86 1gjiB1 LEU 169 H 0.04 0.41 0.36 -0.55 8.37 8.64 1gjiB1 LEU 169 HA 0.12 0.11 0.78 -0.75 4.35 4.60 1gjiB1 LEU 169 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 1gjiB1 LEU 169 HB3 0.10 -0.10 0.07 -0.04 1.64 1.67 1gjiB1 LEU 169 HG 0.07 0.02 -0.12 -0.04 1.64 1.57 1gjiB1 LEU 169 HD13 0.03 -0.00 0.11 -0.04 0.93 1.03 1gjiB1 LEU 169 HD23 -0.12 0.07 -0.09 -0.04 0.89 0.71 1gjiB1 ILE 170 H 0.08 0.17 0.19 -0.55 8.25 8.14 1gjiB1 ILE 170 HA 0.01 0.31 1.19 -0.75 4.18 4.93 1gjiB1 ILE 170 HB -0.09 0.01 -0.15 -0.04 1.89 1.62 1gjiB1 ILE 170 HG12 -0.26 0.19 -0.25 -0.04 1.49 1.14 1gjiB1 ILE 170 HG13 -0.23 0.02 -0.10 -0.04 1.21 0.85 1gjiB1 ILE 170 HG23 -0.13 -0.02 0.05 -0.04 0.93 0.79 1gjiB1 ILE 170 HD13 -1.20 -0.01 -0.14 -0.04 0.88 -0.51 1gjiB1 SER 171 H -0.01 0.68 0.31 -0.55 8.46 8.89 1gjiB1 SER 171 HA 0.07 0.03 0.60 -0.75 4.49 4.43 1gjiB1 SER 171 HB2 0.11 -0.09 0.23 -0.04 3.95 4.16 1gjiB1 SER 171 HB3 0.34 -0.03 0.13 -0.04 3.93 4.32 1gjiB1 ASN 172 H 0.01 -0.01 0.21 -0.55 8.53 8.19 1gjiB1 ASN 172 HA -0.01 0.07 0.48 -0.75 4.76 4.56 1gjiB1 ASN 172 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 1gjiB1 ASN 172 HB3 0.02 0.07 0.14 -0.04 2.79 2.98 1gjiB1 ASN 172 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 1gjiB1 ASN 172 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1gjiB1 PRO 173 HA -0.17 0.28 0.55 -0.51 4.44 4.60 1gjiB1 PRO 173 HB2 -0.82 -0.02 -0.01 -0.04 2.28 1.38 1gjiB1 PRO 173 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 1gjiB1 PRO 173 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 1gjiB1 PRO 173 HG3 0.10 0.01 0.07 -0.04 2.03 2.18 1gjiB1 PRO 173 HD2 0.03 0.02 0.25 -0.04 3.68 3.93 1gjiB1 PRO 173 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 1gjiB1 ILE 174 H -0.27 0.38 0.25 -0.55 8.25 8.06 1gjiB1 ILE 174 HA -0.03 0.22 0.88 -0.75 4.18 4.49 1gjiB1 ILE 174 HB 0.00 -0.14 0.07 -0.04 1.89 1.78 1gjiB1 ILE 174 HG12 -0.04 0.24 -0.37 -0.04 1.49 1.29 1gjiB1 ILE 174 HG13 -0.09 0.02 -0.22 -0.04 1.21 0.88 1gjiB1 ILE 174 HG23 0.10 0.03 -0.13 -0.04 0.93 0.89 1gjiB1 ILE 174 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 1gjiB1 TYR 175 H 0.15 0.69 0.27 -0.55 8.29 8.85 1gjiB1 TYR 175 HA -0.02 0.16 1.08 -0.75 4.56 5.02 1gjiB1 TYR 175 HB2 -0.03 0.09 0.22 -0.04 3.06 3.31 1gjiB1 TYR 175 HB3 -0.06 -0.04 0.08 -0.04 2.98 2.92 1gjiB1 TYR 175 HD2 0.00 0.07 -0.04 -0.04 7.15 7.15 1gjiB1 TYR 175 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1gjiB1 ASP 176 H -0.39 0.98 0.40 -0.55 8.40 8.84 1gjiB1 ASP 176 HA -1.25 0.08 0.47 -0.75 4.63 3.17 1gjiB1 ASP 176 HB2 -2.30 0.10 0.16 -0.04 2.71 0.63 1gjiB1 ASP 176 HB3 -0.51 -0.06 0.39 -0.04 2.70 2.48 1gjiB1 ASN 177 H -0.16 0.74 0.37 -0.55 8.53 8.93 1gjiB1 ASN 177 HA -0.06 0.14 0.21 -0.75 4.76 4.30 1gjiB1 ASN 177 HB2 -0.02 0.04 -0.13 -0.04 2.88 2.73 1gjiB1 ASN 177 HB3 -0.02 -0.07 -0.39 -0.04 2.79 2.27 1gjiB1 ASN 177 HD21 -0.01 0.01 0.05 -0.04 7.03 7.03 1gjiB1 ASN 177 HD22 -0.02 0.05 0.14 -0.04 7.74 7.87 1gjiB1 ARG 178 H -0.17 -0.05 -0.65 -0.55 8.46 7.03 1gjiB1 ARG 178 HA -0.01 0.07 0.44 -0.75 4.34 4.09 1gjiB1 ARG 178 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.83 1gjiB1 ARG 178 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 1gjiB1 ARG 178 HG2 0.03 -0.06 0.00 -0.04 1.67 1.61 1gjiB1 ARG 178 HG3 0.09 0.17 0.08 -0.04 1.67 1.97 1gjiB1 ARG 178 HD2 0.19 -0.04 0.01 -0.04 3.22 3.34 1gjiB1 ARG 178 HD3 0.06 0.02 0.05 -0.04 3.22 3.32 1gjiB1 ALA 179 H -0.10 0.41 -0.13 -0.55 8.40 8.04 1gjiB1 ALA 179 HA -0.01 0.12 0.59 -0.75 4.34 4.28 1gjiB1 ALA 179 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 1gjiB1 PRO 180 HA -0.02 0.25 0.40 -0.51 4.44 4.55 1gjiB1 PRO 180 HB2 -0.01 -0.06 -0.14 -0.04 2.28 2.03 1gjiB1 PRO 180 HB3 -0.01 0.12 -0.20 -0.04 2.02 1.89 1gjiB1 PRO 180 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1gjiB1 PRO 180 HG3 -0.01 0.14 -0.00 -0.04 2.03 2.11 1gjiB1 PRO 180 HD2 -0.01 0.01 0.17 -0.04 3.68 3.81 1gjiB1 PRO 180 HD3 -0.00 0.18 0.27 -0.04 3.65 4.05 1gjiB1 ASN 181 H -0.02 0.09 -0.12 -0.55 8.53 7.94 1gjiB1 ASN 181 HA -0.04 0.20 0.59 -0.75 4.76 4.76 1gjiB1 ASN 181 HB2 -0.03 0.05 0.02 -0.04 2.88 2.89 1gjiB1 ASN 181 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 1gjiB1 ASN 181 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.90 1gjiB1 ASN 181 HD22 0.00 0.05 -0.12 -0.04 7.74 7.64 1gjiB1 THR 182 H -0.04 0.08 -0.49 -0.55 8.28 7.28 1gjiB1 THR 182 HA -0.20 0.17 0.65 -0.75 4.39 4.25 1gjiB1 THR 182 HB 0.11 -0.01 0.01 -0.04 4.32 4.40 1gjiB1 THR 182 HG23 0.05 -0.05 -0.18 -0.04 1.22 1.00 1gjiB1 ALA 183 H -0.06 -0.05 -0.52 -0.55 8.40 7.24 1gjiB1 ALA 183 HA -0.04 0.00 0.47 -0.75 4.34 4.02 1gjiB1 ALA 183 HB3 -0.03 0.12 0.05 -0.04 1.41 1.51 1gjiB1 GLU 184 H -0.02 0.07 0.14 -0.55 8.60 8.24 1gjiB1 GLU 184 HA -0.03 0.09 0.52 -0.75 4.29 4.11 1gjiB1 GLU 184 HB2 -0.00 -0.13 0.08 -0.04 2.09 2.00 1gjiB1 GLU 184 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1gjiB1 GLU 184 HG2 -0.01 0.11 -0.12 -0.04 2.34 2.28 1gjiB1 GLU 184 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 1gjiB1 LEU 185 H -0.03 0.16 0.03 -0.55 8.37 7.99 1gjiB1 LEU 185 HA -0.03 0.17 0.54 -0.75 4.35 4.28 1gjiB1 LEU 185 HB2 -0.03 0.04 -0.26 -0.04 1.64 1.34 1gjiB1 LEU 185 HB3 -0.03 -0.09 -0.17 -0.04 1.64 1.31 1gjiB1 LEU 185 HG -0.04 0.10 -0.27 -0.04 1.64 1.38 1gjiB1 LEU 185 HD13 -0.04 -0.03 -0.49 -0.04 0.93 0.32 1gjiB1 LEU 185 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.65 1gjiB1 ARG 186 H -0.02 0.23 0.06 -0.55 8.46 8.18 1gjiB1 ARG 186 HA -0.01 0.09 0.74 -0.75 4.34 4.40 1gjiB1 ARG 186 HB2 -0.01 0.09 -0.06 -0.04 1.90 1.89 1gjiB1 ARG 186 HB3 -0.01 0.02 -0.17 -0.04 1.80 1.60 1gjiB1 ARG 186 HG2 -0.00 -0.14 -0.14 -0.04 1.67 1.35 1gjiB1 ARG 186 HG3 -0.00 0.12 -0.50 -0.04 1.67 1.24 1gjiB1 ARG 186 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 1gjiB1 ARG 186 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 1gjiB1 ILE 187 H -0.01 0.23 0.10 -0.55 8.25 8.01 1gjiB1 ILE 187 HA -0.00 0.07 0.69 -0.75 4.18 4.19 1gjiB1 ILE 187 HB -0.01 0.08 0.13 -0.04 1.89 2.05 1gjiB1 ILE 187 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.34 1gjiB1 ILE 187 HG13 -0.03 -0.04 0.01 -0.04 1.21 1.11 1gjiB1 ILE 187 HG23 0.02 0.00 -0.26 -0.04 0.93 0.65 1gjiB1 ILE 187 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 1gjiB1 CYS 188 H 0.01 0.36 0.34 -0.55 8.50 8.66 1gjiB1 CYS 188 HA 0.01 0.10 0.56 -0.75 4.58 4.49 1gjiB1 CYS 188 HB2 0.02 -0.00 -0.18 -0.04 2.97 2.76 1gjiB1 CYS 188 HB3 0.01 -0.03 -0.08 -0.04 2.97 2.84 1gjiB1 ARG 189 H 0.02 0.45 0.25 -0.55 8.46 8.63 1gjiB1 ARG 189 HA 0.02 0.15 0.59 -0.75 4.34 4.34 1gjiB1 ARG 189 HB2 0.01 0.13 -0.13 -0.04 1.90 1.88 1gjiB1 ARG 189 HB3 0.02 -0.09 -0.06 -0.04 1.80 1.64 1gjiB1 ARG 189 HG2 0.02 -0.05 -0.20 -0.04 1.67 1.40 1gjiB1 ARG 189 HG3 0.01 -0.07 0.17 -0.04 1.67 1.75 1gjiB1 ARG 189 HD2 0.00 0.02 0.01 -0.04 3.22 3.20 1gjiB1 ARG 189 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1gjiB1 VAL 190 H 0.02 0.27 0.20 -0.55 8.24 8.19 1gjiB1 VAL 190 HA 0.06 0.38 1.02 -0.75 4.13 4.84 1gjiB1 VAL 190 HB 0.04 0.01 -0.04 -0.04 2.12 2.09 1gjiB1 VAL 190 HG13 0.08 -0.09 -0.01 -0.04 0.97 0.90 1gjiB1 VAL 190 HG23 0.07 0.00 -0.21 -0.04 0.95 0.77 1gjiB1 ASN 191 H 0.04 0.17 0.27 -0.55 8.53 8.47 1gjiB1 ASN 191 HA -0.01 0.19 0.80 -0.75 4.76 4.99 1gjiB1 ASN 191 HB2 -0.07 0.02 0.16 -0.04 2.88 2.94 1gjiB1 ASN 191 HB3 -0.03 0.02 0.12 -0.04 2.79 2.87 1gjiB1 ASN 191 HD21 -0.03 0.18 0.10 -0.04 7.03 7.24 1gjiB1 ASN 191 HD22 -0.12 -0.01 0.02 -0.04 7.74 7.60 1gjiB1 LYS 192 H 0.03 0.15 0.02 -0.55 8.42 8.06 1gjiB1 LYS 192 HA -0.03 0.13 0.70 -0.75 4.32 4.36 1gjiB1 LYS 192 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 1gjiB1 LYS 192 HB3 -0.02 0.08 0.10 -0.04 1.79 1.91 1gjiB1 LYS 192 HG2 -0.03 0.22 -0.07 -0.04 1.46 1.54 1gjiB1 LYS 192 HG3 -0.01 -0.13 -0.35 -0.04 1.46 0.93 1gjiB1 LYS 192 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1gjiB1 LYS 192 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 1gjiB1 LYS 192 HE2 0.01 0.18 -0.02 -0.04 2.99 3.12 1gjiB1 LYS 192 HE3 0.05 -0.04 -0.11 -0.04 2.99 2.85 1gjiB1 ASN 193 H -0.09 0.18 0.11 -0.55 8.53 8.18 1gjiB1 ASN 193 HA -0.04 0.22 0.81 -0.75 4.76 4.99 1gjiB1 ASN 193 HB2 -0.09 0.17 0.22 -0.04 2.88 3.14 1gjiB1 ASN 193 HB3 -0.05 -0.01 0.03 -0.04 2.79 2.72 1gjiB1 ASN 193 HD21 -0.07 0.01 -0.00 -0.04 7.03 6.93 1gjiB1 ASN 193 HD22 -0.05 0.01 0.01 -0.04 7.74 7.66 1gjiB1 CYS 194 H -0.28 0.14 -0.15 -0.55 8.50 7.67 1gjiB1 CYS 194 HA -1.60 0.12 0.66 -0.75 4.58 3.01 1gjiB1 CYS 194 HB2 -0.30 0.32 0.12 -0.04 2.97 3.06 1gjiB1 CYS 194 HB3 -0.32 -0.05 -0.26 -0.04 2.97 2.30 1gjiB1 GLY 195 H -0.25 0.56 0.22 -0.55 8.43 8.41 1gjiB1 GLY 195 HA2 0.06 0.11 0.62 -0.51 4.01 4.29 1gjiB1 GLY 195 HA3 0.31 -0.01 0.28 -0.51 4.01 4.08 1gjiB1 SER 196 H 0.15 0.08 0.15 -0.55 8.46 8.29 1gjiB1 SER 196 HA 0.12 0.23 0.59 -0.75 4.49 4.68 1gjiB1 SER 196 HB2 0.07 0.09 0.08 -0.04 3.95 4.16 1gjiB1 SER 196 HB3 0.10 -0.05 0.07 -0.04 3.93 4.01 1gjiB1 VAL 197 H 0.09 0.51 0.28 -0.55 8.24 8.57 1gjiB1 VAL 197 HA -0.12 0.13 0.46 -0.75 4.13 3.85 1gjiB1 VAL 197 HB -0.03 0.02 -0.04 -0.04 2.12 2.03 1gjiB1 VAL 197 HG13 0.00 0.03 0.07 -0.04 0.97 1.03 1gjiB1 VAL 197 HG23 -0.13 0.01 -0.04 -0.04 0.95 0.74 1gjiB1 LYS 198 H 0.05 -0.04 -0.23 -0.55 8.42 7.65 1gjiB1 LYS 198 HA -0.00 0.10 0.43 -0.75 4.32 4.10 1gjiB1 LYS 198 HB2 0.04 -0.13 -0.03 -0.04 1.87 1.72 1gjiB1 LYS 198 HB3 0.03 0.11 -0.06 -0.04 1.79 1.83 1gjiB1 LYS 198 HG2 0.01 0.03 0.01 -0.04 1.46 1.48 1gjiB1 LYS 198 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1gjiB1 LYS 198 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1gjiB1 LYS 198 HD3 0.02 -0.10 0.06 -0.04 1.68 1.62 1gjiB1 LYS 198 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1gjiB1 LYS 198 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 1gjiB1 GLY 199 H 0.12 0.05 -0.67 -0.55 8.43 7.38 1gjiB1 GLY 199 HA2 0.15 -0.11 0.14 -0.51 4.01 3.68 1gjiB1 GLY 199 HA3 0.09 0.15 -0.28 -0.51 4.01 3.46 1gjiB1 GLY 200 H 0.08 -0.47 0.19 -0.55 8.43 7.68 1gjiB1 GLY 200 HA2 0.06 0.15 0.25 -0.51 4.01 3.96 1gjiB1 GLY 200 HA3 0.05 0.07 0.38 -0.51 4.01 4.00 1gjiB1 ASP 201 H 0.08 -0.28 0.21 -0.55 8.40 7.86 1gjiB1 ASP 201 HA 0.05 0.09 0.52 -0.75 4.63 4.54 1gjiB1 ASP 201 HB2 0.13 -0.01 0.11 -0.04 2.71 2.90 1gjiB1 ASP 201 HB3 0.09 0.13 0.03 -0.04 2.70 2.90 1gjiB1 GLU 202 H 0.04 0.12 0.22 -0.55 8.60 8.43 1gjiB1 GLU 202 HA -0.02 0.26 0.76 -0.75 4.29 4.54 1gjiB1 GLU 202 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 1gjiB1 GLU 202 HB3 0.07 -0.06 0.16 -0.04 1.99 2.12 1gjiB1 GLU 202 HG2 0.16 0.01 -0.27 -0.04 2.34 2.19 1gjiB1 GLU 202 HG3 0.04 0.05 -0.11 -0.04 2.34 2.27 1gjiB1 ILE 203 H -0.33 0.94 0.48 -0.55 8.25 8.79 1gjiB1 ILE 203 HA -0.01 0.11 0.97 -0.75 4.18 4.50 1gjiB1 ILE 203 HB -1.17 0.02 0.02 -0.04 1.89 0.72 1gjiB1 ILE 203 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.32 1gjiB1 ILE 203 HG13 -0.07 0.03 -0.32 -0.04 1.21 0.81 1gjiB1 ILE 203 HG23 -0.12 -0.04 -0.21 -0.04 0.93 0.52 1gjiB1 ILE 203 HD13 0.32 0.01 -0.13 -0.04 0.88 1.03 1gjiB1 PHE 204 H 0.16 0.08 0.22 -0.55 8.34 8.24 1gjiB1 PHE 204 HA -0.10 0.28 1.01 -0.75 4.62 5.06 1gjiB1 PHE 204 HB2 -0.06 -0.08 0.18 -0.04 3.15 3.15 1gjiB1 PHE 204 HB3 -0.04 0.04 -0.04 -0.04 3.06 2.97 1gjiB1 PHE 204 HD2 -0.07 -0.06 -0.29 -0.04 7.28 6.82 1gjiB1 PHE 204 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.19 1gjiB1 PHE 204 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 1gjiB1 ILE 205 H -0.03 0.81 0.32 -0.55 8.25 8.80 1gjiB1 ILE 205 HA 0.07 0.28 1.22 -0.75 4.18 4.99 1gjiB1 ILE 205 HB 0.14 0.02 0.10 -0.04 1.89 2.11 1gjiB1 ILE 205 HG12 0.11 0.08 -0.01 -0.04 1.49 1.63 1gjiB1 ILE 205 HG13 0.28 -0.06 -0.16 -0.04 1.21 1.23 1gjiB1 ILE 205 HG23 0.02 -0.00 -0.38 -0.04 0.93 0.54 1gjiB1 ILE 205 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.76 1gjiB1 LEU 206 H 0.05 0.94 0.43 -0.55 8.37 9.25 1gjiB1 LEU 206 HA 0.04 0.22 0.95 -0.75 4.35 4.80 1gjiB1 LEU 206 HB2 0.04 -0.11 0.21 -0.04 1.64 1.73 1gjiB1 LEU 206 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 1gjiB1 LEU 206 HG 0.07 -0.00 -0.15 -0.04 1.64 1.52 1gjiB1 LEU 206 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 1gjiB1 LEU 206 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1gjiB1 CYS 207 H 0.02 0.84 0.28 -0.55 8.50 9.09 1gjiB1 CYS 207 HA 0.01 -0.16 0.79 -0.75 4.58 4.46 1gjiB1 CYS 207 HB2 -0.01 0.11 0.17 -0.04 2.97 3.19 1gjiB1 CYS 207 HB3 -0.00 -0.08 -0.27 -0.04 2.97 2.58 1gjiB1 ASP 208 H -0.00 0.43 0.29 -0.55 8.40 8.56 1gjiB1 ASP 208 HA -0.00 0.01 0.57 -0.75 4.63 4.46 1gjiB1 ASP 208 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.78 1gjiB1 ASP 208 HB3 -0.01 0.15 0.01 -0.04 2.70 2.81 1gjiB1 LYS 209 H -0.00 0.03 0.16 -0.55 8.42 8.06 1gjiB1 LYS 209 HA -0.01 0.20 0.34 -0.75 4.32 4.10 1gjiB1 LYS 209 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.94 1gjiB1 LYS 209 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 1gjiB1 LYS 209 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1gjiB1 LYS 209 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1gjiB1 LYS 209 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1gjiB1 LYS 209 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1gjiB1 LYS 209 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1gjiB1 LYS 209 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1gjiB1 VAL 210 H -0.01 0.48 0.34 -0.55 8.24 8.50 1gjiB1 VAL 210 HA -0.01 0.24 0.77 -0.75 4.13 4.37 1gjiB1 VAL 210 HB 0.00 -0.15 -0.01 -0.04 2.12 1.92 1gjiB1 VAL 210 HG13 -0.02 0.09 -0.16 -0.04 0.97 0.84 1gjiB1 VAL 210 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70 1gjiB1 GLN 211 H 0.00 0.32 -0.03 -0.55 8.47 8.21 1gjiB1 GLN 211 HA 0.00 0.15 0.88 -0.75 4.36 4.64 1gjiB1 GLN 211 HB2 -0.01 0.14 0.05 -0.04 2.15 2.29 1gjiB1 GLN 211 HB3 0.00 -0.16 0.03 -0.04 2.02 1.85 1gjiB1 GLN 211 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 1gjiB1 GLN 211 HG3 -0.01 0.10 -0.28 -0.04 2.39 2.17 1gjiB1 GLN 211 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1gjiB1 GLN 211 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.66 1gjiB1 LYS 212 H 0.02 0.21 0.04 -0.55 8.42 8.14 1gjiB1 LYS 212 HA 0.09 0.10 0.22 -0.75 4.32 3.98 1gjiB1 LYS 212 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 1gjiB1 LYS 212 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 1gjiB1 LYS 212 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 1gjiB1 LYS 212 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 1gjiB1 LYS 212 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1gjiB1 LYS 212 HD3 0.02 0.09 0.03 -0.04 1.68 1.78 1gjiB1 LYS 212 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1gjiB1 LYS 212 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gjiB1 ASP 213 H 0.01 -0.05 -0.56 -0.55 8.40 7.25 1gjiB1 ASP 213 HA -0.00 0.04 0.41 -0.75 4.63 4.33 1gjiB1 ASP 213 HB2 0.00 -0.07 0.04 -0.04 2.71 2.64 1gjiB1 ASP 213 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.66 1gjiB1 ASP 214 H 0.00 0.28 -0.17 -0.55 8.40 7.97 1gjiB1 ASP 214 HA -0.01 0.17 0.90 -0.75 4.63 4.93 1gjiB1 ASP 214 HB2 -0.01 -0.02 -0.09 -0.04 2.71 2.54 1gjiB1 ASP 214 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.81 1gjiB1 ILE 215 H 0.01 0.37 0.00 -0.55 8.25 8.08 1gjiB1 ILE 215 HA 0.01 0.21 0.71 -0.75 4.18 4.36 1gjiB1 ILE 215 HB 0.03 -0.02 -0.32 -0.04 1.89 1.54 1gjiB1 ILE 215 HG12 0.01 -0.05 -0.16 -0.04 1.49 1.25 1gjiB1 ILE 215 HG13 0.04 -0.05 -0.11 -0.04 1.21 1.04 1gjiB1 ILE 215 HG23 0.16 -0.00 -0.33 -0.04 0.93 0.72 1gjiB1 ILE 215 HD13 -0.01 0.10 -0.01 -0.04 0.88 0.92 1gjiB1 GLU 216 H 0.02 0.45 0.30 -0.55 8.60 8.82 1gjiB1 GLU 216 HA 0.24 0.06 0.57 -0.75 4.29 4.41 1gjiB1 GLU 216 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1gjiB1 GLU 216 HB3 -0.03 0.08 -0.26 -0.04 1.99 1.73 1gjiB1 GLU 216 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.16 1gjiB1 GLU 216 HG3 -0.04 -0.02 -0.35 -0.04 2.34 1.89 1gjiB1 VAL 217 H 0.15 0.17 0.14 -0.55 8.24 8.14 1gjiB1 VAL 217 HA -0.16 0.18 0.75 -0.75 4.13 4.14 1gjiB1 VAL 217 HB -0.60 -0.08 0.07 -0.04 2.12 1.47 1gjiB1 VAL 217 HG13 -0.46 0.01 -0.24 -0.04 0.97 0.23 1gjiB1 VAL 217 HG23 -0.47 -0.00 -0.16 -0.04 0.95 0.27 1gjiB1 ARG 218 H -0.18 0.82 0.31 -0.55 8.46 8.87 1gjiB1 ARG 218 HA -0.04 0.20 1.13 -0.75 4.34 4.87 1gjiB1 ARG 218 HB2 -0.08 -0.05 -0.17 -0.04 1.90 1.56 1gjiB1 ARG 218 HB3 -0.11 0.05 0.02 -0.04 1.80 1.72 1gjiB1 ARG 218 HG2 -0.14 0.12 -0.54 -0.04 1.67 1.07 1gjiB1 ARG 218 HG3 -0.13 -0.03 -0.14 -0.04 1.67 1.33 1gjiB1 ARG 218 HD2 -0.08 -0.01 -0.15 -0.04 3.22 2.93 1gjiB1 ARG 218 HD3 -0.09 -0.03 -0.22 -0.04 3.22 2.84 1gjiB1 PHE 219 H 0.15 0.71 0.35 -0.55 8.34 9.00 1gjiB1 PHE 219 HA -0.05 0.21 0.85 -0.75 4.62 4.87 1gjiB1 PHE 219 HB2 -0.11 0.00 0.05 -0.04 3.15 3.05 1gjiB1 PHE 219 HB3 0.21 -0.01 -0.06 -0.04 3.06 3.15 1gjiB1 PHE 219 HD2 -0.13 0.04 -0.19 -0.04 7.28 6.96 1gjiB1 PHE 219 HE2 -0.79 -0.04 -0.18 -0.04 7.38 6.32 1gjiB1 PHE 219 HZ 0.08 -0.04 -0.17 -0.04 7.32 7.16 1gjiB1 VAL 220 H 0.11 0.51 0.34 -0.55 8.24 8.65 1gjiB1 VAL 220 HA -0.32 0.14 0.69 -0.75 4.13 3.88 1gjiB1 VAL 220 HB -0.14 0.06 -0.16 -0.04 2.12 1.84 1gjiB1 VAL 220 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 1gjiB1 VAL 220 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1gjiB1 LEU 221 H 0.26 0.79 0.09 -0.55 8.37 8.97 1gjiB1 LEU 221 HA 0.22 0.01 0.53 -0.75 4.35 4.35 1gjiB1 LEU 221 HB2 0.40 0.07 0.11 -0.04 1.64 2.18 1gjiB1 LEU 221 HB3 0.75 -0.04 -0.01 -0.04 1.64 2.30 1gjiB1 LEU 221 HG 0.29 -0.07 -0.18 -0.04 1.64 1.64 1gjiB1 LEU 221 HD13 0.15 -0.02 0.07 -0.04 0.93 1.10 1gjiB1 LEU 221 HD23 0.14 0.04 -0.02 -0.04 0.89 1.01 1gjiB1 ASP 222 H 0.14 0.14 0.13 -0.55 8.40 8.26 1gjiB1 ASP 222 HA 0.10 0.05 0.36 -0.75 4.63 4.39 1gjiB1 ASP 222 HB2 0.19 0.20 0.11 -0.04 2.71 3.17 1gjiB1 ASP 222 HB3 0.11 -0.07 0.27 -0.04 2.70 2.98 1gjiB1 ASN 223 H 0.13 0.10 0.26 -0.55 8.53 8.47 1gjiB1 ASN 223 HA 0.07 0.15 0.59 -0.75 4.76 4.80 1gjiB1 ASN 223 HB2 0.07 0.02 0.09 -0.04 2.88 3.02 1gjiB1 ASN 223 HB3 0.06 -0.01 0.10 -0.04 2.79 2.91 1gjiB1 ASN 223 HD21 0.06 0.00 0.06 -0.04 7.03 7.11 1gjiB1 ASN 223 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 1gjiB1 TRP 224 H 0.33 0.37 -0.06 -0.55 7.97 8.06 1gjiB1 TRP 224 HA 0.02 0.12 0.70 -0.75 4.62 4.71 1gjiB1 TRP 224 HB2 -0.01 -0.06 0.08 -0.04 3.23 3.21 1gjiB1 TRP 224 HB3 0.17 0.15 0.14 -0.04 3.23 3.65 1gjiB1 TRP 224 HD1 -0.07 0.01 0.04 -0.04 7.22 7.16 1gjiB1 TRP 224 HE1 -0.02 0.11 -0.09 -0.04 10.20 10.16 1gjiB1 TRP 224 HE3 0.37 -0.02 -0.24 -0.04 7.59 7.65 1gjiB1 TRP 224 HZ2 0.16 0.24 -0.19 -0.04 7.44 7.61 1gjiB1 TRP 224 HZ3 0.40 -0.03 -0.25 -0.04 7.13 7.21 1gjiB1 TRP 224 HH2 0.48 0.03 -0.20 -0.04 7.19 7.45 1gjiB1 GLU 225 H -0.81 0.25 0.16 -0.55 8.60 7.66 1gjiB1 GLU 225 HA -1.00 0.20 0.65 -0.75 4.29 3.38 1gjiB1 GLU 225 HB2 -0.28 0.08 0.09 -0.04 2.09 1.94 1gjiB1 GLU 225 HB3 -0.22 0.06 -0.34 -0.04 1.99 1.44 1gjiB1 GLU 225 HG2 -0.16 -0.02 -0.04 -0.04 2.34 2.08 1gjiB1 GLU 225 HG3 -0.22 -0.02 -0.23 -0.04 2.34 1.83 1gjiB1 ALA 226 H -0.66 0.65 0.31 -0.55 8.40 8.15 1gjiB1 ALA 226 HA -0.17 0.11 0.80 -0.75 4.34 4.33 1gjiB1 ALA 226 HB3 0.05 0.01 -0.03 -0.04 1.41 1.39 1gjiB1 LYS 227 H -0.03 0.12 0.18 -0.55 8.42 8.14 1gjiB1 LYS 227 HA 0.01 0.20 1.02 -0.75 4.32 4.81 1gjiB1 LYS 227 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 1gjiB1 LYS 227 HB3 -0.03 0.06 0.18 -0.04 1.79 1.95 1gjiB1 LYS 227 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.35 1gjiB1 LYS 227 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.37 1gjiB1 LYS 227 HD2 -0.06 0.02 -0.12 -0.04 1.69 1.49 1gjiB1 LYS 227 HD3 -0.07 0.01 -0.37 -0.04 1.68 1.20 1gjiB1 LYS 227 HE2 -0.09 -0.01 -0.15 -0.04 2.99 2.70 1gjiB1 LYS 227 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.79 1gjiB1 GLY 228 H 0.04 0.68 0.33 -0.55 8.43 8.93 1gjiB1 GLY 228 HA2 0.16 0.12 0.50 -0.51 4.01 4.29 1gjiB1 GLY 228 HA3 -0.18 -0.09 0.23 -0.51 4.01 3.46 1gjiB1 SER 229 H 0.33 0.54 0.23 -0.55 8.46 9.01 1gjiB1 SER 229 HA 0.06 0.19 0.97 -0.75 4.49 4.96 1gjiB1 SER 229 HB2 0.09 0.10 -0.02 -0.04 3.95 4.08 1gjiB1 SER 229 HB3 0.15 -0.04 0.17 -0.04 3.93 4.17 1gjiB1 PHE 230 H -0.15 0.39 0.21 -0.55 8.34 8.24 1gjiB1 PHE 230 HA 0.06 0.01 0.54 -0.75 4.62 4.48 1gjiB1 PHE 230 HB2 0.07 0.08 0.16 -0.04 3.15 3.43 1gjiB1 PHE 230 HB3 0.19 0.03 -0.13 -0.04 3.06 3.11 1gjiB1 PHE 230 HD2 -0.01 0.12 -0.37 -0.04 7.28 6.97 1gjiB1 PHE 230 HE2 -0.11 -0.13 -0.10 -0.04 7.38 7.00 1gjiB1 PHE 230 HZ -0.07 0.02 -0.24 -0.04 7.32 6.98 1gjiB1 SER 231 H 0.13 0.08 0.14 -0.55 8.46 8.26 1gjiB1 SER 231 HA -0.15 0.27 0.82 -0.75 4.49 4.68 1gjiB1 SER 231 HB2 -0.01 -0.04 0.23 -0.04 3.95 4.09 1gjiB1 SER 231 HB3 -0.00 0.07 0.10 -0.04 3.93 4.06 1gjiB1 GLN 232 H 0.00 0.15 0.18 -0.55 8.47 8.26 1gjiB1 GLN 232 HA 0.12 0.22 0.50 -0.75 4.36 4.45 1gjiB1 GLN 232 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 1gjiB1 GLN 232 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.98 1gjiB1 GLN 232 HG2 0.02 0.25 -0.08 -0.04 2.40 2.55 1gjiB1 GLN 232 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.40 1gjiB1 GLN 232 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1gjiB1 GLN 232 HE22 -0.01 0.15 0.02 -0.04 7.69 7.80 1gjiB1 ALA 233 H 0.05 0.07 0.01 -0.55 8.40 7.99 1gjiB1 ALA 233 HA 0.05 0.10 0.40 -0.75 4.34 4.14 1gjiB1 ALA 233 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 1gjiB1 ASP 234 H 0.14 0.10 -0.88 -0.55 8.40 7.21 1gjiB1 ASP 234 HA 0.03 0.11 0.58 -0.75 4.63 4.60 1gjiB1 ASP 234 HB2 0.31 0.18 0.06 -0.04 2.71 3.21 1gjiB1 ASP 234 HB3 0.04 0.20 0.29 -0.04 2.70 3.20 1gjiB1 VAL 235 H 0.09 0.59 -0.22 -0.55 8.24 8.15 1gjiB1 VAL 235 HA -0.01 0.23 0.81 -0.75 4.13 4.40 1gjiB1 VAL 235 HB 0.06 0.00 0.20 -0.04 2.12 2.34 1gjiB1 VAL 235 HG13 0.02 -0.07 -0.22 -0.04 0.97 0.65 1gjiB1 VAL 235 HG23 0.15 -0.01 0.01 -0.04 0.95 1.06 1gjiB1 HIS 236 H 0.07 0.88 0.29 -0.55 8.41 9.11 1gjiB1 HIS 236 HA -0.01 0.09 0.72 -0.75 4.63 4.68 1gjiB1 HIS 236 HB2 -0.05 0.06 -0.02 -0.04 3.26 3.22 1gjiB1 HIS 236 HB3 -0.03 -0.03 0.09 -0.04 3.20 3.19 1gjiB1 HIS 236 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 1gjiB1 HIS 236 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1gjiB1 ARG 237 H -0.24 0.22 0.18 -0.55 8.46 8.06 1gjiB1 ARG 237 HA -0.14 0.04 0.35 -0.75 4.34 3.83 1gjiB1 ARG 237 HB2 -0.30 0.06 -0.06 -0.04 1.90 1.56 1gjiB1 ARG 237 HB3 -0.15 0.03 0.20 -0.04 1.80 1.84 1gjiB1 ARG 237 HG2 -0.89 -0.04 -0.01 -0.04 1.67 0.69 1gjiB1 ARG 237 HG3 -0.30 0.03 0.01 -0.04 1.67 1.36 1gjiB1 ARG 237 HD2 -0.12 0.02 0.07 -0.04 3.22 3.14 1gjiB1 ARG 237 HD3 -0.16 -0.00 0.11 -0.04 3.22 3.13 1gjiB1 GLN 238 H -0.04 0.10 -0.48 -0.55 8.47 7.51 1gjiB1 GLN 238 HA -0.01 -0.06 0.18 -0.75 4.36 3.71 1gjiB1 GLN 238 HB2 -0.03 0.19 -0.17 -0.04 2.15 2.10 1gjiB1 GLN 238 HB3 -0.01 -0.04 0.24 -0.04 2.02 2.17 1gjiB1 GLN 238 HG2 -0.01 -0.03 0.12 -0.04 2.40 2.44 1gjiB1 GLN 238 HG3 -0.02 -0.12 -0.10 -0.04 2.39 2.11 1gjiB1 GLN 238 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.87 1gjiB1 GLN 238 HE22 -0.01 0.18 0.15 -0.04 7.69 7.98 1gjiB1 VAL 239 H -0.03 0.50 -0.61 -0.55 8.24 7.56 1gjiB1 VAL 239 HA -0.00 0.28 0.94 -0.75 4.13 4.59 1gjiB1 VAL 239 HB 0.01 0.12 0.28 -0.04 2.12 2.49 1gjiB1 VAL 239 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1gjiB1 VAL 239 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.89 1gjiB1 ALA 240 H 0.02 0.18 -0.08 -0.55 8.40 7.98 1gjiB1 ALA 240 HA 0.01 0.32 0.82 -0.75 4.34 4.74 1gjiB1 ALA 240 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.41 1gjiB1 ILE 241 H -0.05 0.68 0.31 -0.55 8.25 8.64 1gjiB1 ILE 241 HA -0.15 0.28 1.03 -0.75 4.18 4.59 1gjiB1 ILE 241 HB -0.08 -0.05 0.03 -0.04 1.89 1.75 1gjiB1 ILE 241 HG12 -0.20 0.04 -0.22 -0.04 1.49 1.06 1gjiB1 ILE 241 HG13 -0.09 -0.07 -0.50 -0.04 1.21 0.51 1gjiB1 ILE 241 HG23 -0.65 -0.01 -0.38 -0.04 0.93 -0.14 1gjiB1 ILE 241 HD13 -0.21 -0.00 -0.24 -0.04 0.88 0.38 1gjiB1 VAL 242 H -0.19 0.61 0.23 -0.55 8.24 8.34 1gjiB1 VAL 242 HA -0.46 0.35 1.14 -0.75 4.13 4.41 1gjiB1 VAL 242 HB -0.27 -0.04 0.23 -0.04 2.12 2.00 1gjiB1 VAL 242 HG13 -0.40 -0.01 -0.10 -0.04 0.97 0.42 1gjiB1 VAL 242 HG23 -1.05 -0.01 -0.05 -0.04 0.95 -0.20 1gjiB1 PHE 243 H -0.40 0.58 0.30 -0.55 8.34 8.27 1gjiB1 PHE 243 HA 0.08 0.21 0.84 -0.75 4.62 5.00 1gjiB1 PHE 243 HB2 0.25 0.03 -0.19 -0.04 3.15 3.20 1gjiB1 PHE 243 HB3 -0.32 -0.02 -0.41 -0.04 3.06 2.27 1gjiB1 PHE 243 HD2 -0.08 0.03 -0.41 -0.04 7.28 6.78 1gjiB1 PHE 243 HE2 0.16 0.00 -0.22 -0.04 7.38 7.28 1gjiB1 PHE 243 HZ 0.11 0.02 -0.18 -0.04 7.32 7.22 1gjiB1 ARG 244 H 0.40 0.54 0.30 -0.55 8.46 9.15 1gjiB1 ARG 244 HA 0.04 0.35 1.04 -0.75 4.34 5.02 1gjiB1 ARG 244 HB2 0.13 0.00 0.05 -0.04 1.90 2.05 1gjiB1 ARG 244 HB3 0.09 0.02 -0.23 -0.04 1.80 1.64 1gjiB1 ARG 244 HG2 0.06 0.12 -0.35 -0.04 1.67 1.45 1gjiB1 ARG 244 HG3 0.05 -0.05 -0.48 -0.04 1.67 1.16 1gjiB1 ARG 244 HD2 0.06 -0.05 -0.10 -0.04 3.22 3.10 1gjiB1 ARG 244 HD3 0.09 -0.00 -0.08 -0.04 3.22 3.19 1gjiB1 THR 245 H 0.06 0.46 0.17 -0.55 8.28 8.42 1gjiB1 THR 245 HA -0.09 0.07 0.32 -0.75 4.39 3.93 1gjiB1 THR 245 HB -0.48 0.20 -0.04 -0.04 4.32 3.95 1gjiB1 THR 245 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.11 1gjiB1 PRO 246 HA 0.04 0.14 0.53 -0.51 4.44 4.64 1gjiB1 PRO 246 HB2 0.13 0.06 -0.00 -0.04 2.28 2.43 1gjiB1 PRO 246 HB3 0.03 0.24 0.09 -0.04 2.02 2.34 1gjiB1 PRO 246 HG2 0.03 0.01 -0.12 -0.04 2.03 1.91 1gjiB1 PRO 246 HG3 -0.06 -0.01 -0.30 -0.04 2.03 1.62 1gjiB1 PRO 246 HD2 -1.29 -0.02 0.08 -0.04 3.68 2.41 1gjiB1 PRO 246 HD3 -0.22 0.12 0.06 -0.04 3.65 3.57 1gjiB1 PRO 247 HA -0.00 0.07 0.16 -0.51 4.44 4.16 1gjiB1 PRO 247 HB2 -0.04 0.04 0.03 -0.04 2.28 2.28 1gjiB1 PRO 247 HB3 0.01 0.44 0.16 -0.04 2.02 2.58 1gjiB1 PRO 247 HG2 0.05 -0.05 -0.02 -0.04 2.03 1.97 1gjiB1 PRO 247 HG3 0.02 -0.02 0.08 -0.04 2.03 2.07 1gjiB1 PRO 247 HD2 0.07 0.00 0.19 -0.04 3.68 3.91 1gjiB1 PRO 247 HD3 0.05 0.20 0.19 -0.04 3.65 4.04 1gjiB1 PHE 248 H -0.29 0.42 0.20 -0.55 8.34 8.12 1gjiB1 PHE 248 HA -0.86 0.06 0.59 -0.75 4.62 3.66 1gjiB1 PHE 248 HB2 -1.98 -0.03 0.01 -0.04 3.15 1.11 1gjiB1 PHE 248 HB3 -0.76 0.00 -0.02 -0.04 3.06 2.24 1gjiB1 PHE 248 HD2 -1.54 -0.01 -0.18 -0.04 7.28 5.51 1gjiB1 PHE 248 HE2 -0.52 -0.03 -0.08 -0.04 7.38 6.71 1gjiB1 PHE 248 HZ -0.20 -0.05 -0.05 -0.04 7.32 6.99 1gjiB1 LEU 249 H -1.84 0.07 0.06 -0.55 8.37 6.10 1gjiB1 LEU 249 HA -0.36 0.03 0.46 -0.75 4.35 3.72 1gjiB1 LEU 249 HB2 -0.40 -0.01 -0.02 -0.04 1.64 1.17 1gjiB1 LEU 249 HB3 -0.25 0.02 0.08 -0.04 1.64 1.45 1gjiB1 LEU 249 HG -1.75 -0.01 0.09 -0.04 1.64 -0.07 1gjiB1 LEU 249 HD13 -1.36 -0.01 0.04 -0.04 0.93 -0.43 1gjiB1 LEU 249 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 1gjiB1 ARG 250 H -0.23 0.08 0.21 -0.55 8.46 7.97 1gjiB1 ARG 250 HA -0.13 -0.05 0.32 -0.75 4.34 3.72 1gjiB1 ARG 250 HB2 -0.22 0.34 0.40 -0.04 1.90 2.38 1gjiB1 ARG 250 HB3 -0.11 -0.18 0.25 -0.04 1.80 1.72 1gjiB1 ARG 250 HG2 -0.24 -0.11 -0.60 -0.04 1.67 0.67 1gjiB1 ARG 250 HG3 -0.15 0.00 -0.07 -0.04 1.67 1.41 1gjiB1 ARG 250 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.10 1gjiB1 ARG 250 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.07 1gjiB1 ASP 251 H -0.07 0.10 0.17 -0.55 8.40 8.05 1gjiB1 ASP 251 HA -0.03 0.18 0.73 -0.75 4.63 4.76 1gjiB1 ASP 251 HB2 -0.03 -0.00 -0.03 -0.04 2.71 2.60 1gjiB1 ASP 251 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.61 1gjiB1 ILE 252 H 0.00 0.19 0.13 -0.55 8.25 8.03 1gjiB1 ILE 252 HA 0.02 0.15 0.78 -0.75 4.18 4.38 1gjiB1 ILE 252 HB 0.07 0.09 -0.22 -0.04 1.89 1.79 1gjiB1 ILE 252 HG12 -0.00 0.11 -0.04 -0.04 1.49 1.52 1gjiB1 ILE 252 HG13 0.01 -0.15 -0.06 -0.04 1.21 0.96 1gjiB1 ILE 252 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.63 1gjiB1 ILE 252 HD13 0.03 -0.04 0.10 -0.04 0.88 0.93 1gjiB1 THR 253 H 0.01 0.13 0.14 -0.55 8.28 8.01 1gjiB1 THR 253 HA 0.00 0.11 0.58 -0.75 4.39 4.33 1gjiB1 THR 253 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1gjiB1 THR 253 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 1gjiB1 GLU 254 H 0.01 0.06 0.02 -0.55 8.60 8.14 1gjiB1 GLU 254 HA 0.00 0.24 0.85 -0.75 4.29 4.62 1gjiB1 GLU 254 HB2 0.00 -0.01 -0.04 -0.04 2.09 2.01 1gjiB1 GLU 254 HB3 -0.00 0.07 0.14 -0.04 1.99 2.15 1gjiB1 GLU 254 HG2 0.00 0.07 -0.09 -0.04 2.34 2.29 1gjiB1 GLU 254 HG3 0.00 -0.18 -0.44 -0.04 2.34 1.69 1gjiB1 PRO 255 HA -0.00 0.29 0.58 -0.51 4.44 4.80 1gjiB1 PRO 255 HB2 -0.01 -0.03 0.12 -0.04 2.28 2.31 1gjiB1 PRO 255 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 1gjiB1 PRO 255 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1gjiB1 PRO 255 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 1gjiB1 PRO 255 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1gjiB1 PRO 255 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 1gjiB1 ILE 256 H -0.01 0.56 0.27 -0.55 8.25 8.52 1gjiB1 ILE 256 HA -0.02 0.13 0.93 -0.75 4.18 4.46 1gjiB1 ILE 256 HB -0.05 -0.00 -0.05 -0.04 1.89 1.75 1gjiB1 ILE 256 HG12 -0.30 -0.03 -0.28 -0.04 1.49 0.84 1gjiB1 ILE 256 HG13 -0.07 0.04 -0.10 -0.04 1.21 1.05 1gjiB1 ILE 256 HG23 -0.16 0.01 0.06 -0.04 0.93 0.81 1gjiB1 ILE 256 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.57 1gjiB1 THR 257 H -0.00 0.16 0.10 -0.55 8.28 7.99 1gjiB1 THR 257 HA 0.03 0.12 0.77 -0.75 4.39 4.55 1gjiB1 THR 257 HB 0.01 -0.01 -0.12 -0.04 4.32 4.16 1gjiB1 THR 257 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1gjiB1 VAL 258 H 0.17 0.82 0.44 -0.55 8.24 9.11 1gjiB1 VAL 258 HA 0.18 0.15 0.93 -0.75 4.13 4.65 1gjiB1 VAL 258 HB 0.53 0.10 0.04 -0.04 2.12 2.76 1gjiB1 VAL 258 HG13 0.18 0.01 -0.17 -0.04 0.97 0.95 1gjiB1 VAL 258 HG23 0.51 0.04 -0.13 -0.04 0.95 1.32 1gjiB1 LYS 259 H 0.19 0.71 0.40 -0.55 8.42 9.17 1gjiB1 LYS 259 HA 0.06 0.17 0.94 -0.75 4.32 4.73 1gjiB1 LYS 259 HB2 0.06 0.08 0.19 -0.04 1.87 2.15 1gjiB1 LYS 259 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1gjiB1 LYS 259 HG2 0.08 -0.04 -0.06 -0.04 1.46 1.39 1gjiB1 LYS 259 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.43 1gjiB1 LYS 259 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.53 1gjiB1 LYS 259 HD3 0.05 0.06 -0.23 -0.04 1.68 1.51 1gjiB1 LYS 259 HE2 0.04 -0.01 -0.12 -0.04 2.99 2.86 1gjiB1 LYS 259 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1gjiB1 MET 260 H -0.03 0.89 0.47 -0.55 8.47 9.25 1gjiB1 MET 260 HA -0.46 0.24 0.96 -0.75 4.52 4.51 1gjiB1 MET 260 HB2 -0.36 -0.04 -0.08 -0.04 2.15 1.62 1gjiB1 MET 260 HB3 -0.11 0.06 0.03 -0.04 2.03 1.97 1gjiB1 MET 260 HG2 -0.29 -0.03 -0.28 -0.04 2.63 1.99 1gjiB1 MET 260 HG3 -1.13 -0.02 -0.14 -0.04 2.56 1.23 1gjiB1 MET 260 HE3 0.11 -0.00 -0.16 -0.04 2.10 2.01 1gjiB1 GLN 261 H -0.30 0.40 0.21 -0.55 8.47 8.24 1gjiB1 GLN 261 HA -0.11 0.06 0.50 -0.75 4.36 4.05 1gjiB1 GLN 261 HB2 -0.07 0.10 -0.11 -0.04 2.15 2.04 1gjiB1 GLN 261 HB3 -0.07 0.01 -0.32 -0.04 2.02 1.60 1gjiB1 GLN 261 HG2 -0.12 0.13 -0.10 -0.04 2.40 2.28 1gjiB1 GLN 261 HG3 -0.09 -0.02 -0.25 -0.04 2.39 1.99 1gjiB1 GLN 261 HE21 -0.04 -0.03 -0.11 -0.04 6.97 6.75 1gjiB1 GLN 261 HE22 -0.07 -0.02 -0.15 -0.04 7.69 7.41 1gjiB1 LEU 262 H -0.07 0.13 0.08 -0.55 8.37 7.96 1gjiB1 LEU 262 HA -0.09 0.09 0.56 -0.75 4.35 4.15 1gjiB1 LEU 262 HB2 -0.05 -0.08 0.00 -0.04 1.64 1.48 1gjiB1 LEU 262 HB3 -0.04 0.07 -0.08 -0.04 1.64 1.54 1gjiB1 LEU 262 HG -0.05 -0.03 -0.10 -0.04 1.64 1.41 1gjiB1 LEU 262 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.62 1gjiB1 LEU 262 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 1gjiB1 ARG 263 H -0.05 0.50 0.37 -0.55 8.46 8.74 1gjiB1 ARG 263 HA -0.05 0.21 0.78 -0.75 4.34 4.52 1gjiB1 ARG 263 HB2 -0.06 0.02 -0.26 -0.04 1.90 1.55 1gjiB1 ARG 263 HB3 -0.05 -0.07 -0.11 -0.04 1.80 1.54 1gjiB1 ARG 263 HG2 -0.05 -0.04 -0.19 -0.04 1.67 1.36 1gjiB1 ARG 263 HG3 -0.05 0.05 -0.09 -0.04 1.67 1.54 1gjiB1 ARG 263 HD2 -0.05 0.04 -0.15 -0.04 3.22 3.02 1gjiB1 ARG 263 HD3 -0.06 -0.02 -0.16 -0.04 3.22 2.94 1gjiB1 ARG 264 H -0.04 0.73 0.12 -0.55 8.46 8.71 1gjiB1 ARG 264 HA -0.03 0.23 0.93 -0.75 4.34 4.73 1gjiB1 ARG 264 HB2 -0.04 0.04 -0.05 -0.04 1.90 1.80 1gjiB1 ARG 264 HB3 -0.05 -0.08 0.15 -0.04 1.80 1.78 1gjiB1 ARG 264 HG2 -0.04 -0.25 -0.13 -0.04 1.67 1.21 1gjiB1 ARG 264 HG3 -0.03 0.37 0.10 -0.04 1.67 2.07 1gjiB1 ARG 264 HD2 -0.04 -0.08 0.05 -0.04 3.22 3.10 1gjiB1 ARG 264 HD3 -0.04 0.06 0.03 -0.04 3.22 3.23 1gjiB1 PRO 265 HA -0.04 0.09 0.31 -0.51 4.44 4.29 1gjiB1 PRO 265 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.24 1gjiB1 PRO 265 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 1gjiB1 PRO 265 HG2 -0.04 0.08 -0.05 -0.04 2.03 1.98 1gjiB1 PRO 265 HG3 -0.04 0.06 -0.08 -0.04 2.03 1.93 1gjiB1 PRO 265 HD2 -0.02 0.06 -0.18 -0.04 3.68 3.50 1gjiB1 PRO 265 HD3 -0.02 0.35 -0.04 -0.04 3.65 3.89 1gjiB1 SER 266 H -0.03 0.11 -0.11 -0.55 8.46 7.89 1gjiB1 SER 266 HA -0.02 0.03 0.29 -0.75 4.49 4.04 1gjiB1 SER 266 HB2 -0.02 0.02 0.05 -0.04 3.95 3.95 1gjiB1 SER 266 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 1gjiB1 ASP 267 H -0.04 0.19 -0.31 -0.55 8.40 7.68 1gjiB1 ASP 267 HA -0.03 0.21 0.95 -0.75 4.63 5.00 1gjiB1 ASP 267 HB2 -0.07 0.01 0.12 -0.04 2.71 2.74 1gjiB1 ASP 267 HB3 -0.06 -0.03 -0.14 -0.04 2.70 2.43 1gjiB1 GLN 268 H -0.04 0.36 0.09 -0.55 8.47 8.34 1gjiB1 GLN 268 HA -0.04 -0.03 0.20 -0.75 4.36 3.73 1gjiB1 GLN 268 HB2 -0.03 0.11 -0.27 -0.04 2.15 1.92 1gjiB1 GLN 268 HB3 -0.03 -0.05 0.19 -0.04 2.02 2.08 1gjiB1 GLN 268 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.27 1gjiB1 GLN 268 HG3 -0.03 0.09 -0.07 -0.04 2.39 2.34 1gjiB1 GLN 268 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1gjiB1 GLN 268 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 1gjiB1 GLU 269 H -0.06 0.02 -0.28 -0.55 8.60 7.74 1gjiB1 GLU 269 HA -0.05 0.11 0.55 -0.75 4.29 4.15 1gjiB1 GLU 269 HB2 -0.09 0.03 -0.01 -0.04 2.09 1.97 1gjiB1 GLU 269 HB3 -0.07 -0.05 -0.04 -0.04 1.99 1.78 1gjiB1 GLU 269 HG2 -0.10 0.05 -0.04 -0.04 2.34 2.20 1gjiB1 GLU 269 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 1gjiB1 VAL 270 H -0.04 0.21 0.19 -0.55 8.24 8.05 1gjiB1 VAL 270 HA -0.04 0.13 0.91 -0.75 4.13 4.36 1gjiB1 VAL 270 HB -0.04 0.01 -0.20 -0.04 2.12 1.84 1gjiB1 VAL 270 HG13 -0.03 0.08 -0.15 -0.04 0.97 0.82 1gjiB1 VAL 270 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.83 1gjiB1 SER 271 H -0.05 0.58 0.18 -0.55 8.46 8.63 1gjiB1 SER 271 HA -0.03 0.18 0.66 -0.75 4.49 4.55 1gjiB1 SER 271 HB2 -0.03 0.03 -0.25 -0.04 3.95 3.66 1gjiB1 SER 271 HB3 -0.04 -0.10 -0.08 -0.04 3.93 3.67 1gjiB1 GLU 272 H -0.02 0.12 0.19 -0.55 8.60 8.34 1gjiB1 GLU 272 HA -0.02 0.09 0.50 -0.75 4.29 4.11 1gjiB1 GLU 272 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 1gjiB1 GLU 272 HB3 -0.01 -0.04 0.17 -0.04 1.99 2.07 1gjiB1 GLU 272 HG2 -0.01 0.16 0.00 -0.04 2.34 2.45 1gjiB1 GLU 272 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.38 1gjiB1 PRO 273 HA -0.04 0.27 0.51 -0.51 4.44 4.67 1gjiB1 PRO 273 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.15 1gjiB1 PRO 273 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1gjiB1 PRO 273 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1gjiB1 PRO 273 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1gjiB1 PRO 273 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 1gjiB1 PRO 273 HD3 -0.02 0.18 0.26 -0.04 3.65 4.04 1gjiB1 MET 274 H -0.03 0.33 0.36 -0.55 8.47 8.59 1gjiB1 MET 274 HA 0.00 0.06 0.70 -0.75 4.52 4.53 1gjiB1 MET 274 HB2 -0.01 0.11 -0.16 -0.04 2.15 2.05 1gjiB1 MET 274 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 1gjiB1 MET 274 HG2 0.03 0.12 -0.15 -0.04 2.63 2.59 1gjiB1 MET 274 HG3 0.01 -0.03 0.08 -0.04 2.56 2.57 1gjiB1 MET 274 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 1gjiB1 ASP 275 H 0.01 0.11 0.16 -0.55 8.40 8.13 1gjiB1 ASP 275 HA 0.06 0.25 0.69 -0.75 4.63 4.88 1gjiB1 ASP 275 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 1gjiB1 ASP 275 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 1gjiB1 PHE 276 H 0.17 0.76 0.38 -0.55 8.34 9.09 1gjiB1 PHE 276 HA 0.00 0.47 0.97 -0.75 4.62 5.31 1gjiB1 PHE 276 HB2 0.05 0.01 -0.13 -0.04 3.15 3.04 1gjiB1 PHE 276 HB3 0.12 -0.06 0.02 -0.04 3.06 3.10 1gjiB1 PHE 276 HD2 -0.13 -0.02 -0.39 -0.04 7.28 6.71 1gjiB1 PHE 276 HE2 -0.30 0.01 -0.33 -0.04 7.38 6.72 1gjiB1 PHE 276 HZ -0.06 -0.10 -0.33 -0.04 7.32 6.79 1gjiB1 ARG 277 H -0.46 0.51 0.27 -0.55 8.46 8.23 1gjiB1 ARG 277 HA -0.04 0.11 0.81 -0.75 4.34 4.47 1gjiB1 ARG 277 HB2 -0.19 -0.04 0.06 -0.04 1.90 1.69 1gjiB1 ARG 277 HB3 -0.08 0.03 -0.18 -0.04 1.80 1.53 1gjiB1 ARG 277 HG2 -0.05 -0.04 -0.12 -0.04 1.67 1.42 1gjiB1 ARG 277 HG3 -0.11 0.05 -0.08 -0.04 1.67 1.49 1gjiB1 ARG 277 HD2 -0.04 0.01 -0.10 -0.04 3.22 3.05 1gjiB1 ARG 277 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.07 1gjiB1 TYR 278 H 0.09 0.67 0.24 -0.55 8.29 8.73 1gjiB1 TYR 278 HA 0.15 0.16 0.58 -0.75 4.56 4.69 1gjiB1 TYR 278 HB2 -0.23 0.16 0.19 -0.04 3.06 3.13 1gjiB1 TYR 278 HB3 -0.08 -0.06 -0.10 -0.04 2.98 2.70 1gjiB1 TYR 278 HD2 -0.16 0.03 -0.25 -0.04 7.15 6.72 1gjiB1 TYR 278 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 1gjiB1 LEU 279 H 0.18 0.39 0.31 -0.55 8.37 8.71 1gjiB1 LEU 279 HA 0.03 0.22 0.94 -0.75 4.35 4.79 1gjiB1 LEU 279 HB2 0.04 -0.11 -0.10 -0.04 1.64 1.42 1gjiB1 LEU 279 HB3 0.01 0.11 -0.03 -0.04 1.64 1.69 1gjiB1 LEU 279 HG -0.02 0.11 -0.26 -0.04 1.64 1.43 1gjiB1 LEU 279 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1gjiB1 LEU 279 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.62 1gjiB1 PRO 280 HA 0.02 -0.08 0.53 -0.51 4.44 4.40 1gjiB1 PRO 280 HB2 0.01 0.04 0.00 -0.04 2.28 2.28 1gjiB1 PRO 280 HB3 0.01 0.21 -0.14 -0.04 2.02 2.06 1gjiB1 PRO 280 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1gjiB1 PRO 280 HG3 0.00 0.14 -0.05 -0.04 2.03 2.09 1gjiB1 PRO 280 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 1gjiB1 PRO 280 HD3 0.01 0.15 -0.36 -0.04 3.65 3.41 1gjiB1 ASP 281 H 0.01 0.03 0.13 -0.55 8.40 8.03 1gjiB1 ASP 281 HA 0.02 0.09 0.23 -0.75 4.63 4.22 1gjiB1 ASP 281 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1gjiB1 ASP 281 HB3 0.02 -0.05 0.11 -0.04 2.70 2.73