============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 7 1.000 92.787 6.054 -8.994 -99.200 -91.000 HIS 8 0.900 96.613 11.977 -8.296 -99.200 -91.000 TYR 23 0.840 76.014 15.013 -1.777 -99.200 -91.000 TRP 37 1.040 85.849 14.640 -3.645 -99.200 -91.000 TRP6 37 1.020 86.213 15.986 -5.552 -99.200 -91.000 PHE 44 1.000 82.716 9.664 -1.357 -99.200 -91.000 TYR 45 0.840 78.777 15.368 3.012 -99.200 -91.000 PHE 47 1.000 74.403 9.946 1.416 -99.200 -91.000 HIS 49 0.900 70.396 1.267 -1.666 -99.200 -91.000 HIS 52 0.900 68.275 5.675 0.546 -99.200 -91.000 TYR 55 0.840 65.963 8.949 -4.277 -99.200 -91.000 TYR 62 0.840 64.786 22.832 -6.265 -99.200 -91.000 PHE 78 1.000 74.465 2.232 -13.991 -99.200 -91.000 HIS 87 0.900 63.839 12.246 -7.585 -99.200 -91.000 PHE 93 1.000 64.972 18.394 -8.648 -99.200 -91.000 TYR 114 0.840 83.794 -7.090 -8.519 -99.200 -91.000 HIS 126 0.900 66.443 4.437 -16.204 -99.200 -91.000 PHE 131 1.000 78.067 12.609 -22.553 -99.200 -91.000 TYR 159 0.840 76.750 5.774 -16.130 -99.200 -91.000 PHE 167 1.000 88.649 5.461 -11.926 -99.200 -91.000 PHE 181 1.000 87.605 22.142 -21.609 -99.200 -91.000 TYR 220 0.840 67.772 24.682 -11.660 -99.200 -91.000 PHE 238 1.000 51.873 34.186 -5.123 -99.200 -91.000 HIS 252 0.900 52.887 38.777 -2.257 -99.200 -91.000 PHE 262 1.000 35.769 30.688 -7.053 -99.200 -91.000 TRP 279 1.040 51.777 13.536 -11.761 -99.200 -91.000 TRP6 279 1.020 51.093 13.291 -9.517 -99.200 -91.000 HIS 283 0.900 47.957 14.587 -17.489 -99.200 -91.000 TRP 289 1.040 43.064 22.665 -15.248 -99.200 -91.000 TRP6 289 1.020 44.355 24.605 -14.881 -99.200 -91.000 TYR 296 0.840 46.377 26.066 -19.717 -99.200 -91.000 TRP 341 1.040 40.775 36.546 -10.639 -99.200 -91.000 TRP6 341 1.020 39.468 34.580 -10.555 -99.200 -91.000 TYR 371 0.840 48.441 12.906 9.142 -99.200 -91.000 PHE 381 1.000 61.468 25.749 14.880 -99.200 -91.000 TRP 419 1.040 58.613 9.458 -12.095 -99.200 -91.000 TRP6 419 1.020 60.701 8.424 -12.486 -99.200 -91.000 TYR 428 0.840 65.138 15.323 -2.068 -99.200 -91.000 PHE 449 1.000 62.941 6.901 9.223 -99.200 -91.000 PHE 451 1.000 59.233 3.132 0.302 -99.200 -91.000 TYR 462 0.840 79.424 11.958 6.721 -99.200 -91.000 TYR 477 0.840 47.657 5.099 1.484 -99.200 -91.000 TYR 499 0.840 59.930 4.494 12.939 -99.200 -91.000 PHE 506 1.000 72.242 3.405 13.787 -99.200 -91.000 TYR 511 0.840 64.163 15.640 21.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jibB1 VAL 7 HA 0.00 -0.05 0.15 -0.75 4.13 3.48 2jibB1 VAL 7 HB 0.00 -0.01 -0.02 -0.04 2.12 2.05 2jibB1 VAL 7 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 2jibB1 VAL 7 HG23 0.00 0.00 0.04 -0.04 0.95 0.95 2jibB1 GLU 8 H 0.00 0.18 0.12 -0.55 8.60 8.35 2jibB1 GLU 8 HA 0.00 0.03 0.24 -0.75 4.29 3.80 2jibB1 GLU 8 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 2jibB1 GLU 8 HB3 -0.00 -0.11 0.10 -0.04 1.99 1.94 2jibB1 GLU 8 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 2jibB1 GLU 8 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 2jibB1 LEU 9 H 0.01 0.16 0.23 -0.55 8.37 8.22 2jibB1 LEU 9 HA 0.02 0.12 0.97 -0.75 4.35 4.71 2jibB1 LEU 9 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 2jibB1 LEU 9 HB3 0.03 0.06 0.10 -0.04 1.64 1.78 2jibB1 LEU 9 HG 0.01 0.09 -0.04 -0.04 1.64 1.67 2jibB1 LEU 9 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2jibB1 LEU 9 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.70 2jibB1 THR 10 H 0.03 0.64 0.28 -0.55 8.28 8.68 2jibB1 THR 10 HA 0.03 0.18 0.78 -0.75 4.39 4.63 2jibB1 THR 10 HB 0.02 -0.01 -0.02 -0.04 4.32 4.28 2jibB1 THR 10 HG23 0.06 0.04 -0.15 -0.04 1.22 1.14 2jibB1 ASP 11 H 0.25 0.12 0.21 -0.55 8.40 8.43 2jibB1 ASP 11 HA 0.10 0.30 0.80 -0.75 4.63 5.07 2jibB1 ASP 11 HB2 0.15 0.19 0.22 -0.04 2.71 3.24 2jibB1 ASP 11 HB3 0.17 0.06 -0.14 -0.04 2.70 2.75 2jibB1 GLY 12 H 0.03 0.56 0.24 -0.55 8.43 8.71 2jibB1 GLY 12 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2jibB1 GLY 12 HA3 -0.08 0.24 0.35 -0.51 4.01 4.01 2jibB1 PHE 13 H 0.04 0.33 -0.00 -0.55 8.34 8.16 2jibB1 PHE 13 HA 0.14 0.05 0.43 -0.75 4.62 4.49 2jibB1 PHE 13 HB2 -0.26 -0.04 0.05 -0.04 3.15 2.87 2jibB1 PHE 13 HB3 -0.23 0.08 -0.07 -0.04 3.06 2.79 2jibB1 PHE 13 HD2 -0.14 0.03 -0.03 -0.04 7.28 7.10 2jibB1 PHE 13 HE2 -0.26 -0.03 -0.10 -0.04 7.38 6.95 2jibB1 PHE 13 HZ -0.08 -0.02 -0.05 -0.04 7.32 7.13 2jibB1 HIS 14 H 0.18 0.11 -0.22 -0.55 8.41 7.94 2jibB1 HIS 14 HA 0.16 0.13 0.36 -0.75 4.63 4.53 2jibB1 HIS 14 HB2 0.11 -0.07 0.15 -0.04 3.26 3.41 2jibB1 HIS 14 HB3 0.08 0.07 0.00 -0.04 3.20 3.32 2jibB1 HIS 14 HD2 0.06 0.09 -0.02 -0.04 6.97 7.05 2jibB1 HIS 14 HE1 0.04 0.02 -0.01 -0.04 7.75 7.75 2jibB1 VAL 15 H 0.17 0.49 -0.02 -0.55 8.24 8.33 2jibB1 VAL 15 HA 0.11 0.09 0.45 -0.75 4.13 4.02 2jibB1 VAL 15 HB 0.06 0.02 0.04 -0.04 2.12 2.20 2jibB1 VAL 15 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2jibB1 VAL 15 HG23 0.08 0.05 -0.08 -0.04 0.95 0.96 2jibB1 LEU 16 H 0.12 0.47 -0.28 -0.55 8.37 8.13 2jibB1 LEU 16 HA 0.06 0.04 0.41 -0.75 4.35 4.11 2jibB1 LEU 16 HB2 0.08 -0.01 0.05 -0.04 1.64 1.71 2jibB1 LEU 16 HB3 0.15 0.13 0.06 -0.04 1.64 1.93 2jibB1 LEU 16 HG 0.05 0.04 -0.20 -0.04 1.64 1.49 2jibB1 LEU 16 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jibB1 LEU 16 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.86 2jibB1 ILE 17 H 0.19 0.25 -0.27 -0.55 8.25 7.87 2jibB1 ILE 17 HA 0.42 0.08 0.48 -0.75 4.18 4.40 2jibB1 ILE 17 HB 0.24 0.01 0.17 -0.04 1.89 2.27 2jibB1 ILE 17 HG12 0.60 0.01 -0.07 -0.04 1.49 1.99 2jibB1 ILE 17 HG13 0.25 0.03 0.00 -0.04 1.21 1.45 2jibB1 ILE 17 HG23 0.26 0.02 -0.15 -0.04 0.93 1.02 2jibB1 ILE 17 HD13 0.13 -0.03 -0.24 -0.04 0.88 0.70 2jibB1 ASP 18 H 0.16 0.67 0.01 -0.55 8.40 8.70 2jibB1 ASP 18 HA 0.10 0.06 0.41 -0.75 4.63 4.44 2jibB1 ASP 18 HB2 0.09 0.04 0.10 -0.04 2.71 2.90 2jibB1 ASP 18 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 2jibB1 ALA 19 H 0.09 0.30 -0.48 -0.55 8.40 7.76 2jibB1 ALA 19 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2jibB1 ALA 19 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.36 2jibB1 LEU 20 H 0.11 0.47 -0.15 -0.55 8.37 8.25 2jibB1 LEU 20 HA 0.06 0.03 0.46 -0.75 4.35 4.14 2jibB1 LEU 20 HB2 0.25 0.09 0.15 -0.04 1.64 2.09 2jibB1 LEU 20 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 2jibB1 LEU 20 HG 0.01 -0.02 0.05 -0.04 1.64 1.63 2jibB1 LEU 20 HD13 -0.24 -0.03 -0.11 -0.04 0.93 0.52 2jibB1 LEU 20 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2jibB1 LYS 21 H 0.23 0.61 -0.12 -0.55 8.42 8.59 2jibB1 LYS 21 HA 0.15 0.23 0.42 -0.75 4.32 4.36 2jibB1 LYS 21 HB2 0.09 0.00 0.12 -0.04 1.87 2.04 2jibB1 LYS 21 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 2jibB1 LYS 21 HG2 -0.07 0.05 -0.00 -0.04 1.46 1.40 2jibB1 LYS 21 HG3 0.16 0.05 0.02 -0.04 1.46 1.65 2jibB1 LYS 21 HD2 -0.13 -0.03 -0.12 -0.04 1.69 1.36 2jibB1 LYS 21 HD3 0.04 -0.10 -0.19 -0.04 1.68 1.39 2jibB1 LYS 21 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2jibB1 LYS 21 HE3 -0.09 0.05 -0.07 -0.04 2.99 2.84 2jibB1 MET 22 H 0.05 0.48 -0.29 -0.55 8.47 8.16 2jibB1 MET 22 HA 0.01 -0.03 0.30 -0.75 4.52 4.05 2jibB1 MET 22 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 2jibB1 MET 22 HB3 -0.06 0.14 0.05 -0.04 2.03 2.12 2jibB1 MET 22 HG2 -0.07 0.05 -0.41 -0.04 2.63 2.16 2jibB1 MET 22 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.47 2jibB1 MET 22 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 2jibB1 ASN 23 H 0.02 0.32 -0.47 -0.55 8.53 7.85 2jibB1 ASN 23 HA -0.01 0.11 0.77 -0.75 4.76 4.88 2jibB1 ASN 23 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 2jibB1 ASN 23 HB3 0.00 -0.04 0.17 -0.04 2.79 2.89 2jibB1 ASN 23 HD21 -0.18 -0.10 -0.02 -0.04 7.03 6.69 2jibB1 ASN 23 HD22 -0.06 0.28 0.00 -0.04 7.74 7.92 2jibB1 ASP 24 H 0.04 0.55 -0.41 -0.55 8.40 8.03 2jibB1 ASP 24 HA 0.05 0.05 0.26 -0.75 4.63 4.23 2jibB1 ASP 24 HB2 0.04 0.18 -0.12 -0.04 2.71 2.77 2jibB1 ASP 24 HB3 0.04 -0.06 0.16 -0.04 2.70 2.80 2jibB1 ILE 25 H 0.12 0.47 -0.22 -0.55 8.25 8.08 2jibB1 ILE 25 HA 0.14 0.14 0.79 -0.75 4.18 4.50 2jibB1 ILE 25 HB 0.23 -0.10 -0.09 -0.04 1.89 1.89 2jibB1 ILE 25 HG12 0.08 0.12 -0.15 -0.04 1.49 1.50 2jibB1 ILE 25 HG13 0.06 -0.15 -0.05 -0.04 1.21 1.04 2jibB1 ILE 25 HG23 0.16 -0.04 -0.08 -0.04 0.93 0.93 2jibB1 ILE 25 HD13 0.08 0.03 -0.11 -0.04 0.88 0.84 2jibB1 ASP 26 H 0.18 0.20 0.13 -0.55 8.40 8.37 2jibB1 ASP 26 HA 0.11 0.16 0.75 -0.75 4.63 4.90 2jibB1 ASP 26 HB2 -0.04 -0.04 0.16 -0.04 2.71 2.75 2jibB1 ASP 26 HB3 0.02 0.05 -0.10 -0.04 2.70 2.62 2jibB1 THR 27 H 0.32 0.18 0.09 -0.55 8.28 8.31 2jibB1 THR 27 HA 0.31 0.34 1.00 -0.75 4.39 5.29 2jibB1 THR 27 HB 0.06 -0.02 0.02 -0.04 4.32 4.34 2jibB1 THR 27 HG23 -0.17 -0.01 -0.13 -0.04 1.22 0.86 2jibB1 MET 28 H 0.13 0.55 0.32 -0.55 8.47 8.92 2jibB1 MET 28 HA -0.13 0.33 0.74 -0.75 4.52 4.70 2jibB1 MET 28 HB2 -0.07 -0.06 -0.02 -0.04 2.15 1.97 2jibB1 MET 28 HB3 -0.11 -0.07 -0.05 -0.04 2.03 1.75 2jibB1 MET 28 HG2 -0.25 0.13 -0.01 -0.04 2.63 2.46 2jibB1 MET 28 HG3 -0.81 0.01 -0.39 -0.04 2.56 1.34 2jibB1 MET 28 HE3 -1.11 -0.01 -0.20 -0.04 2.10 0.74 2jibB1 TYR 29 H 0.03 0.60 0.40 -0.55 8.29 8.77 2jibB1 TYR 29 HA -0.08 0.20 0.97 -0.75 4.56 4.89 2jibB1 TYR 29 HB2 -0.17 0.03 0.18 -0.04 3.06 3.06 2jibB1 TYR 29 HB3 -0.23 -0.08 0.18 -0.04 2.98 2.81 2jibB1 TYR 29 HD2 0.12 0.04 -0.05 -0.04 7.15 7.22 2jibB1 TYR 29 HE2 -0.14 0.05 -0.14 -0.04 6.85 6.59 2jibB1 GLY 30 H -0.06 0.73 0.36 -0.55 8.43 8.91 2jibB1 GLY 30 HA2 0.02 -0.03 0.41 -0.51 4.01 3.90 2jibB1 GLY 30 HA3 0.14 0.19 0.59 -0.51 4.01 4.42 2jibB1 VAL 31 H 0.19 0.54 0.30 -0.55 8.24 8.72 2jibB1 VAL 31 HA 0.26 0.11 0.62 -0.75 4.13 4.36 2jibB1 VAL 31 HB 0.09 -0.09 0.07 -0.04 2.12 2.15 2jibB1 VAL 31 HG13 0.10 0.08 -0.05 -0.04 0.97 1.06 2jibB1 VAL 31 HG23 0.15 -0.00 -0.40 -0.04 0.95 0.65 2jibB1 VAL 32 H 0.17 0.14 0.06 -0.55 8.24 8.06 2jibB1 VAL 32 HA 0.07 0.16 0.33 -0.75 4.13 3.93 2jibB1 VAL 32 HB -0.02 -0.22 0.15 -0.04 2.12 1.99 2jibB1 VAL 32 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.83 2jibB1 VAL 32 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 2jibB1 GLY 33 H 0.01 0.00 0.12 -0.55 8.43 8.02 2jibB1 GLY 33 HA2 0.03 0.04 0.37 -0.51 4.01 3.95 2jibB1 GLY 33 HA3 0.06 0.27 0.77 -0.51 4.01 4.61 2jibB1 ILE 34 H 0.06 0.20 0.16 -0.55 8.25 8.11 2jibB1 ILE 34 HA 0.02 -0.05 0.39 -0.75 4.18 3.79 2jibB1 ILE 34 HB 0.06 0.02 0.13 -0.04 1.89 2.05 2jibB1 ILE 34 HG12 -0.06 0.03 0.08 -0.04 1.49 1.49 2jibB1 ILE 34 HG13 -0.02 -0.05 0.14 -0.04 1.21 1.24 2jibB1 ILE 34 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 2jibB1 ILE 34 HD13 -0.22 0.02 0.04 -0.04 0.88 0.69 2jibB1 PRO 35 HA 0.03 0.01 0.38 -0.51 4.44 4.35 2jibB1 PRO 35 HB2 0.15 0.08 0.29 -0.04 2.28 2.76 2jibB1 PRO 35 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 2jibB1 PRO 35 HG2 0.22 0.09 0.13 -0.04 2.03 2.43 2jibB1 PRO 35 HG3 0.14 0.04 0.06 -0.04 2.03 2.23 2jibB1 PRO 35 HD2 0.12 0.12 0.22 -0.04 3.68 4.10 2jibB1 PRO 35 HD3 0.15 0.07 0.51 -0.04 3.65 4.35 2jibB1 ILE 36 H 0.01 0.57 0.21 -0.55 8.25 8.49 2jibB1 ILE 36 HA -0.24 0.20 0.88 -0.75 4.18 4.27 2jibB1 ILE 36 HB -0.08 0.01 0.07 -0.04 1.89 1.85 2jibB1 ILE 36 HG12 0.07 0.34 -0.20 -0.04 1.49 1.66 2jibB1 ILE 36 HG13 0.05 0.03 -0.12 -0.04 1.21 1.13 2jibB1 ILE 36 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 2jibB1 ILE 36 HD13 0.02 0.02 -0.39 -0.04 0.88 0.50 2jibB1 THR 37 H -0.04 0.12 -0.04 -0.55 8.28 7.76 2jibB1 THR 37 HA -0.10 0.09 0.42 -0.75 4.39 4.05 2jibB1 THR 37 HB -0.06 0.03 0.03 -0.04 4.32 4.28 2jibB1 THR 37 HG23 -0.06 0.04 -0.06 -0.04 1.22 1.10 2jibB1 ASN 38 H -0.12 0.11 -0.18 -0.55 8.53 7.78 2jibB1 ASN 38 HA -0.21 0.12 0.39 -0.75 4.76 4.31 2jibB1 ASN 38 HB2 -0.36 0.01 -0.01 -0.04 2.88 2.47 2jibB1 ASN 38 HB3 -0.52 0.08 0.04 -0.04 2.79 2.35 2jibB1 ASN 38 HD21 -0.07 0.05 -0.03 -0.04 7.03 6.94 2jibB1 ASN 38 HD22 -0.07 -0.02 -0.03 -0.04 7.74 7.58 2jibB1 LEU 39 H -0.16 0.10 -0.45 -0.55 8.37 7.31 2jibB1 LEU 39 HA -0.05 0.11 0.64 -0.75 4.35 4.29 2jibB1 LEU 39 HB2 -0.17 -0.07 0.05 -0.04 1.64 1.41 2jibB1 LEU 39 HB3 -0.16 0.14 0.05 -0.04 1.64 1.64 2jibB1 LEU 39 HG -0.05 0.05 -0.26 -0.04 1.64 1.34 2jibB1 LEU 39 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.02 2jibB1 LEU 39 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.72 2jibB1 ALA 40 H -0.22 0.36 -0.09 -0.55 8.40 7.90 2jibB1 ALA 40 HA -0.43 0.10 0.35 -0.75 4.34 3.60 2jibB1 ALA 40 HB3 -0.78 0.04 0.04 -0.04 1.41 0.67 2jibB1 ARG 41 H -0.19 0.52 -0.02 -0.55 8.46 8.21 2jibB1 ARG 41 HA -0.09 0.09 0.41 -0.75 4.34 4.00 2jibB1 ARG 41 HB2 -0.15 -0.07 0.09 -0.04 1.90 1.73 2jibB1 ARG 41 HB3 -0.09 0.03 -0.06 -0.04 1.80 1.64 2jibB1 ARG 41 HG2 -0.07 0.05 -0.00 -0.04 1.67 1.61 2jibB1 ARG 41 HG3 -0.12 0.05 -0.00 -0.04 1.67 1.55 2jibB1 ARG 41 HD2 -0.11 -0.13 -0.16 -0.04 3.22 2.78 2jibB1 ARG 41 HD3 -0.08 0.05 -0.05 -0.04 3.22 3.09 2jibB1 MET 42 H -0.12 0.29 -0.41 -0.55 8.47 7.68 2jibB1 MET 42 HA -0.04 0.02 0.38 -0.75 4.52 4.13 2jibB1 MET 42 HB2 -0.13 0.07 0.13 -0.04 2.15 2.18 2jibB1 MET 42 HB3 -0.06 -0.03 -0.03 -0.04 2.03 1.87 2jibB1 MET 42 HG2 -0.12 -0.02 -0.00 -0.04 2.63 2.45 2jibB1 MET 42 HG3 -0.24 -0.01 0.06 -0.04 2.56 2.33 2jibB1 MET 42 HE3 -0.67 -0.01 -0.10 -0.04 2.10 1.27 2jibB1 TRP 43 H 0.18 0.61 -0.22 -0.55 7.97 8.00 2jibB1 TRP 43 HA -0.00 0.01 0.44 -0.75 4.62 4.31 2jibB1 TRP 43 HB2 -0.02 0.01 0.03 -0.04 3.23 3.20 2jibB1 TRP 43 HB3 -0.05 0.13 0.05 -0.04 3.23 3.32 2jibB1 TRP 43 HD1 0.19 -0.04 -0.51 -0.04 7.22 6.83 2jibB1 TRP 43 HE1 0.04 0.19 -0.35 -0.04 10.20 10.03 2jibB1 TRP 43 HE3 0.04 -0.09 -0.05 -0.04 7.59 7.44 2jibB1 TRP 43 HZ2 0.03 -0.11 -0.68 -0.04 7.44 6.64 2jibB1 TRP 43 HZ3 0.04 0.02 0.02 -0.04 7.13 7.17 2jibB1 TRP 43 HH2 0.03 0.23 -0.24 -0.04 7.19 7.17 2jibB1 GLN 44 H 0.10 0.35 -0.24 -0.55 8.47 8.14 2jibB1 GLN 44 HA -0.11 0.36 0.46 -0.75 4.36 4.32 2jibB1 GLN 44 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2jibB1 GLN 44 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 2jibB1 GLN 44 HG2 0.11 0.05 0.10 -0.04 2.40 2.62 2jibB1 GLN 44 HG3 0.13 0.09 0.06 -0.04 2.39 2.64 2jibB1 GLN 44 HE21 0.13 -0.02 0.05 -0.04 6.97 7.09 2jibB1 GLN 44 HE22 0.10 -0.03 0.12 -0.04 7.69 7.84 2jibB1 ASP 45 H -0.02 0.56 0.06 -0.55 8.40 8.45 2jibB1 ASP 45 HA -0.03 0.00 0.42 -0.75 4.63 4.26 2jibB1 ASP 45 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.79 2jibB1 ASP 45 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.59 2jibB1 ASP 46 H -0.05 0.53 -0.32 -0.55 8.40 8.00 2jibB1 ASP 46 HA -0.05 -0.06 0.38 -0.75 4.63 4.16 2jibB1 ASP 46 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 2jibB1 ASP 46 HB3 -0.22 0.16 0.08 -0.04 2.70 2.68 2jibB1 GLY 47 H -0.19 0.18 -0.25 -0.55 8.43 7.63 2jibB1 GLY 47 HA2 -0.12 0.06 0.24 -0.51 4.01 3.67 2jibB1 GLY 47 HA3 -0.13 0.09 0.82 -0.51 4.01 4.28 2jibB1 GLN 48 H -0.46 0.32 0.18 -0.55 8.47 7.96 2jibB1 GLN 48 HA -0.37 0.19 0.83 -0.75 4.36 4.26 2jibB1 GLN 48 HB2 -2.47 -0.12 -0.18 -0.04 2.15 -0.66 2jibB1 GLN 48 HB3 -1.15 0.14 -0.05 -0.04 2.02 0.92 2jibB1 GLN 48 HG2 -0.82 -0.04 -0.17 -0.04 2.40 1.33 2jibB1 GLN 48 HG3 -1.81 -0.05 -0.09 -0.04 2.39 0.40 2jibB1 GLN 48 HE21 -0.20 0.00 -0.14 -0.04 6.97 6.59 2jibB1 GLN 48 HE22 -0.30 -0.03 -0.35 -0.04 7.69 6.97 2jibB1 ARG 49 H -0.09 0.49 0.27 -0.55 8.46 8.57 2jibB1 ARG 49 HA -0.08 0.10 0.60 -0.75 4.34 4.21 2jibB1 ARG 49 HB2 -0.45 -0.03 -0.06 -0.04 1.90 1.32 2jibB1 ARG 49 HB3 -0.16 0.04 0.03 -0.04 1.80 1.66 2jibB1 ARG 49 HG2 -0.03 0.07 0.13 -0.04 1.67 1.81 2jibB1 ARG 49 HG3 0.03 -0.09 0.12 -0.04 1.67 1.69 2jibB1 ARG 49 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 2jibB1 ARG 49 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 2jibB1 PHE 50 H 0.06 0.24 0.20 -0.55 8.34 8.29 2jibB1 PHE 50 HA 0.06 0.19 0.83 -0.75 4.62 4.96 2jibB1 PHE 50 HB2 0.31 0.06 -0.08 -0.04 3.15 3.40 2jibB1 PHE 50 HB3 0.09 -0.02 0.05 -0.04 3.06 3.13 2jibB1 PHE 50 HD2 0.04 0.03 -0.25 -0.04 7.28 7.07 2jibB1 PHE 50 HE2 0.03 -0.05 -0.27 -0.04 7.38 7.04 2jibB1 PHE 50 HZ 0.06 -0.06 -0.29 -0.04 7.32 6.98 2jibB1 TYR 51 H -0.40 0.57 0.22 -0.55 8.29 8.13 2jibB1 TYR 51 HA -0.35 0.20 0.91 -0.75 4.56 4.56 2jibB1 TYR 51 HB2 0.08 -0.06 0.25 -0.04 3.06 3.29 2jibB1 TYR 51 HB3 -0.24 -0.01 -0.01 -0.04 2.98 2.68 2jibB1 TYR 51 HD2 -0.98 0.05 -0.04 -0.04 7.15 6.14 2jibB1 TYR 51 HE2 -0.21 0.06 -0.06 -0.04 6.85 6.59 2jibB1 SER 52 H 0.40 0.25 0.08 -0.55 8.46 8.64 2jibB1 SER 52 HA 0.32 0.16 0.77 -0.75 4.49 5.00 2jibB1 SER 52 HB2 0.31 0.05 0.13 -0.04 3.95 4.40 2jibB1 SER 52 HB3 0.26 0.03 0.04 -0.04 3.93 4.22 2jibB1 PHE 53 H 0.44 0.58 0.37 -0.55 8.34 9.18 2jibB1 PHE 53 HA 0.16 0.20 0.78 -0.75 4.62 5.00 2jibB1 PHE 53 HB2 0.12 0.05 0.03 -0.04 3.15 3.31 2jibB1 PHE 53 HB3 0.15 -0.26 0.15 -0.04 3.06 3.07 2jibB1 PHE 53 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.21 2jibB1 PHE 53 HE2 0.17 0.04 -0.05 -0.04 7.38 7.50 2jibB1 PHE 53 HZ 0.00 0.07 -0.03 -0.04 7.32 7.32 2jibB1 ARG 54 H 0.28 0.08 0.12 -0.55 8.46 8.40 2jibB1 ARG 54 HA 0.13 0.25 0.79 -0.75 4.34 4.76 2jibB1 ARG 54 HB2 0.12 -0.09 -0.07 -0.04 1.90 1.83 2jibB1 ARG 54 HB3 0.08 0.03 0.08 -0.04 1.80 1.95 2jibB1 ARG 54 HG2 0.01 -0.07 -0.07 -0.04 1.67 1.49 2jibB1 ARG 54 HG3 -0.06 0.10 -0.11 -0.04 1.67 1.57 2jibB1 ARG 54 HD2 0.04 0.07 -0.33 -0.04 3.22 2.97 2jibB1 ARG 54 HD3 -0.06 0.06 -0.13 -0.04 3.22 3.05 2jibB1 HIS 55 H 0.34 0.18 -0.01 -0.55 8.41 8.39 2jibB1 HIS 55 HA 0.07 0.17 0.56 -0.75 4.63 4.67 2jibB1 HIS 55 HB2 0.15 0.15 -0.25 -0.04 3.26 3.28 2jibB1 HIS 55 HB3 0.25 -0.11 0.01 -0.04 3.20 3.31 2jibB1 HIS 55 HD2 0.04 0.08 0.04 -0.04 6.97 7.08 2jibB1 HIS 55 HE1 -0.12 0.07 0.07 -0.04 7.75 7.72 2jibB1 GLU 56 H -0.23 0.24 0.11 -0.55 8.60 8.18 2jibB1 GLU 56 HA -0.01 0.10 0.26 -0.75 4.29 3.88 2jibB1 GLU 56 HB2 -0.11 0.02 0.07 -0.04 2.09 2.03 2jibB1 GLU 56 HB3 -0.06 0.06 0.00 -0.04 1.99 1.96 2jibB1 GLU 56 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 2jibB1 GLU 56 HG3 0.02 0.00 0.00 -0.04 2.34 2.33 2jibB1 GLN 57 H 0.35 0.06 -0.26 -0.55 8.47 8.07 2jibB1 GLN 57 HA -0.31 0.26 0.30 -0.75 4.36 3.86 2jibB1 GLN 57 HB2 -0.13 0.04 0.09 -0.04 2.15 2.11 2jibB1 GLN 57 HB3 -0.67 -0.06 0.01 -0.04 2.02 1.26 2jibB1 GLN 57 HG2 -0.61 -0.02 -0.33 -0.04 2.40 1.41 2jibB1 GLN 57 HG3 -0.60 0.03 -0.00 -0.04 2.39 1.78 2jibB1 GLN 57 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.91 2jibB1 GLN 57 HE22 -0.16 0.00 -0.03 -0.04 7.69 7.45 2jibB1 HIS 58 H -0.21 0.16 -0.28 -0.55 8.41 7.54 2jibB1 HIS 58 HA 0.08 0.12 0.52 -0.75 4.63 4.60 2jibB1 HIS 58 HB2 0.20 0.03 0.05 -0.04 3.26 3.50 2jibB1 HIS 58 HB3 0.18 -0.04 0.04 -0.04 3.20 3.34 2jibB1 HIS 58 HD2 0.22 0.17 -0.01 -0.04 6.97 7.30 2jibB1 HIS 58 HE1 -0.18 0.11 0.10 -0.04 7.75 7.74 2jibB1 ALA 59 H -0.29 0.22 -0.15 -0.55 8.40 7.63 2jibB1 ALA 59 HA -1.66 0.10 0.52 -0.75 4.34 2.55 2jibB1 ALA 59 HB3 -0.28 0.06 -0.10 -0.04 1.41 1.05 2jibB1 GLY 60 H -0.27 0.42 -0.32 -0.55 8.43 7.72 2jibB1 GLY 60 HA2 -0.12 0.08 0.41 -0.51 4.01 3.86 2jibB1 GLY 60 HA3 -0.21 0.09 0.27 -0.51 4.01 3.65 2jibB1 TYR 61 H -0.21 0.32 -0.09 -0.55 8.29 7.77 2jibB1 TYR 61 HA 0.10 0.11 0.52 -0.75 4.56 4.54 2jibB1 TYR 61 HB2 0.00 -0.04 0.11 -0.04 3.06 3.09 2jibB1 TYR 61 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.97 2jibB1 TYR 61 HD2 -0.09 0.01 -0.09 -0.04 7.15 6.94 2jibB1 TYR 61 HE2 -0.26 0.01 -0.13 -0.04 6.85 6.43 2jibB1 ALA 62 H -0.14 0.32 -0.47 -0.55 8.40 7.57 2jibB1 ALA 62 HA -0.11 0.08 0.24 -0.75 4.34 3.80 2jibB1 ALA 62 HB3 -0.57 0.05 0.10 -0.04 1.41 0.95 2jibB1 ALA 63 H -0.32 0.50 -0.07 -0.55 8.40 7.97 2jibB1 ALA 63 HA -0.08 0.04 0.36 -0.75 4.34 3.90 2jibB1 ALA 63 HB3 0.05 0.04 -0.23 -0.04 1.41 1.22 2jibB1 SER 64 H 0.05 0.39 -0.46 -0.55 8.46 7.89 2jibB1 SER 64 HA 0.14 0.11 0.21 -0.75 4.49 4.19 2jibB1 SER 64 HB2 0.39 -0.05 0.00 -0.04 3.95 4.25 2jibB1 SER 64 HB3 0.27 0.11 0.06 -0.04 3.93 4.34 2jibB1 ILE 65 H -0.06 0.39 -0.25 -0.55 8.25 7.77 2jibB1 ILE 65 HA -0.46 0.05 0.53 -0.75 4.18 3.55 2jibB1 ILE 65 HB -1.10 -0.02 0.07 -0.04 1.89 0.80 2jibB1 ILE 65 HG12 -1.01 -0.06 -0.02 -0.04 1.49 0.37 2jibB1 ILE 65 HG13 -0.34 0.08 0.01 -0.04 1.21 0.93 2jibB1 ILE 65 HG23 -0.27 0.03 -0.06 -0.04 0.93 0.59 2jibB1 ILE 65 HD13 -0.63 -0.01 0.01 -0.04 0.88 0.21 2jibB1 ALA 66 H -0.13 0.46 -0.16 -0.55 8.40 8.02 2jibB1 ALA 66 HA -0.04 0.06 0.49 -0.75 4.34 4.10 2jibB1 ALA 66 HB3 0.06 0.00 0.07 -0.04 1.41 1.51 2jibB1 GLY 67 H -0.00 0.36 -0.24 -0.55 8.43 8.00 2jibB1 GLY 67 HA2 0.08 0.33 0.54 -0.51 4.01 4.44 2jibB1 GLY 67 HA3 0.08 0.27 0.32 -0.51 4.01 4.17 2jibB1 TYR 68 H -0.14 0.29 -0.06 -0.55 8.29 7.83 2jibB1 TYR 68 HA 0.05 0.07 0.46 -0.75 4.56 4.39 2jibB1 TYR 68 HB2 -1.74 -0.06 0.11 -0.04 3.06 1.34 2jibB1 TYR 68 HB3 -0.64 0.09 0.19 -0.04 2.98 2.58 2jibB1 TYR 68 HD2 -0.11 0.05 -0.00 -0.04 7.15 7.05 2jibB1 TYR 68 HE2 0.06 0.06 0.01 -0.04 6.85 6.93 2jibB1 ILE 69 H -0.11 0.38 -0.25 -0.55 8.25 7.73 2jibB1 ILE 69 HA -0.41 0.01 0.25 -0.75 4.18 3.28 2jibB1 ILE 69 HB -0.08 -0.00 0.11 -0.04 1.89 1.88 2jibB1 ILE 69 HG12 -0.08 0.11 0.02 -0.04 1.49 1.50 2jibB1 ILE 69 HG13 -0.06 0.02 0.07 -0.04 1.21 1.20 2jibB1 ILE 69 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.66 2jibB1 ILE 69 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.64 2jibB1 GLU 70 H -0.06 0.32 -0.16 -0.55 8.60 8.16 2jibB1 GLU 70 HA -0.09 0.11 0.59 -0.75 4.29 4.15 2jibB1 GLU 70 HB2 0.01 0.15 0.17 -0.04 2.09 2.37 2jibB1 GLU 70 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 2jibB1 GLU 70 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2jibB1 GLU 70 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2jibB1 GLY 71 H -0.01 0.50 -0.08 -0.55 8.43 8.30 2jibB1 GLY 71 HA2 0.11 0.06 0.35 -0.51 4.01 4.02 2jibB1 GLY 71 HA3 -0.21 0.05 0.61 -0.51 4.01 3.95 2jibB1 LYS 72 H 0.04 0.19 -0.07 -0.55 8.42 8.03 2jibB1 LYS 72 HA 0.07 0.12 0.30 -0.75 4.32 4.06 2jibB1 LYS 72 HB2 0.05 0.01 0.07 -0.04 1.87 1.96 2jibB1 LYS 72 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 2jibB1 LYS 72 HG2 0.04 -0.06 -0.08 -0.04 1.46 1.33 2jibB1 LYS 72 HG3 0.07 0.03 -0.31 -0.04 1.46 1.21 2jibB1 LYS 72 HD2 0.06 0.08 -0.07 -0.04 1.69 1.72 2jibB1 LYS 72 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2jibB1 LYS 72 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 2jibB1 LYS 72 HE3 0.08 -0.13 0.03 -0.04 2.99 2.93 2jibB1 PRO 73 HA 0.09 0.20 -0.11 -0.51 4.44 4.11 2jibB1 PRO 73 HB2 0.07 -0.09 -0.20 -0.04 2.28 2.03 2jibB1 PRO 73 HB3 0.08 -0.04 -0.22 -0.04 2.02 1.79 2jibB1 PRO 73 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.04 2jibB1 PRO 73 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 2jibB1 PRO 73 HD2 0.06 0.15 0.10 -0.04 3.68 3.95 2jibB1 PRO 73 HD3 0.08 0.17 0.07 -0.04 3.65 3.92 2jibB1 GLY 74 H 0.09 0.39 0.23 -0.55 8.43 8.58 2jibB1 GLY 74 HA2 0.16 0.09 0.67 -0.51 4.01 4.43 2jibB1 GLY 74 HA3 0.11 0.16 0.44 -0.51 4.01 4.21 2jibB1 VAL 75 H 0.17 0.25 0.19 -0.55 8.24 8.29 2jibB1 VAL 75 HA 0.06 0.30 1.01 -0.75 4.13 4.75 2jibB1 VAL 75 HB -0.02 0.09 0.25 -0.04 2.12 2.39 2jibB1 VAL 75 HG13 -0.07 -0.04 -0.13 -0.04 0.97 0.69 2jibB1 VAL 75 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 2jibB1 CYS 76 H 0.06 0.63 0.37 -0.55 8.50 9.01 2jibB1 CYS 76 HA 0.06 0.32 1.00 -0.75 4.58 5.21 2jibB1 CYS 76 HB2 0.01 0.01 -0.02 -0.04 2.97 2.93 2jibB1 CYS 76 HB3 0.04 -0.01 0.17 -0.04 2.97 3.13 2jibB1 LEU 77 H 0.06 0.56 0.33 -0.55 8.37 8.78 2jibB1 LEU 77 HA 0.10 0.36 1.05 -0.75 4.35 5.10 2jibB1 LEU 77 HB2 0.08 0.05 -0.12 -0.04 1.64 1.61 2jibB1 LEU 77 HB3 0.30 -0.07 -0.00 -0.04 1.64 1.83 2jibB1 LEU 77 HG 0.12 -0.01 -0.32 -0.04 1.64 1.39 2jibB1 LEU 77 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2jibB1 LEU 77 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2jibB1 THR 78 H 0.14 0.61 0.36 -0.55 8.28 8.84 2jibB1 THR 78 HA 0.11 0.19 0.98 -0.75 4.39 4.91 2jibB1 THR 78 HB 0.07 -0.17 -0.06 -0.04 4.32 4.11 2jibB1 THR 78 HG23 0.04 0.00 -0.22 -0.04 1.22 1.00 2jibB1 VAL 79 H 0.09 0.07 0.10 -0.55 8.24 7.95 2jibB1 VAL 79 HA 0.12 0.08 0.79 -0.75 4.13 4.37 2jibB1 VAL 79 HB 0.12 0.08 0.17 -0.04 2.12 2.44 2jibB1 VAL 79 HG13 0.09 0.02 -0.34 -0.04 0.97 0.69 2jibB1 VAL 79 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 2jibB1 SER 80 H 0.13 0.15 0.12 -0.55 8.46 8.30 2jibB1 SER 80 HA 0.09 0.31 0.44 -0.75 4.49 4.57 2jibB1 SER 80 HB2 0.03 0.13 0.18 -0.04 3.95 4.25 2jibB1 SER 80 HB3 0.08 -0.08 0.03 -0.04 3.93 3.92 2jibB1 ALA 81 H 0.02 0.16 0.10 -0.55 8.40 8.14 2jibB1 ALA 81 HA 0.10 0.02 0.27 -0.75 4.34 3.97 2jibB1 ALA 81 HB3 -0.02 0.03 -0.19 -0.04 1.41 1.18 2jibB1 PRO 82 HA -0.01 0.07 0.32 -0.51 4.44 4.31 2jibB1 PRO 82 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 2jibB1 PRO 82 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2jibB1 PRO 82 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2jibB1 PRO 82 HG3 -0.07 0.05 0.05 -0.04 2.03 2.03 2jibB1 PRO 82 HD2 -0.05 0.06 -0.19 -0.04 3.68 3.45 2jibB1 PRO 82 HD3 -0.06 0.09 0.09 -0.04 3.65 3.73 2jibB1 GLY 83 H 0.02 0.39 -0.09 -0.55 8.43 8.20 2jibB1 GLY 83 HA2 -0.05 -0.02 0.48 -0.51 4.01 3.91 2jibB1 GLY 83 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 2jibB1 PHE 84 H 0.18 0.42 -0.34 -0.55 8.34 8.05 2jibB1 PHE 84 HA -0.01 0.01 0.34 -0.75 4.62 4.21 2jibB1 PHE 84 HB2 0.02 0.08 -0.05 -0.04 3.15 3.17 2jibB1 PHE 84 HB3 -0.03 0.00 -0.17 -0.04 3.06 2.82 2jibB1 PHE 84 HD2 -0.11 0.02 -0.17 -0.04 7.28 6.99 2jibB1 PHE 84 HE2 -0.76 0.03 -0.17 -0.04 7.38 6.44 2jibB1 PHE 84 HZ -0.36 0.08 -0.17 -0.04 7.32 6.83 2jibB1 LEU 85 H 0.03 0.65 -0.25 -0.55 8.37 8.26 2jibB1 LEU 85 HA -0.50 0.03 0.23 -0.75 4.35 3.35 2jibB1 LEU 85 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 2jibB1 LEU 85 HB3 -0.10 -0.00 -0.11 -0.04 1.64 1.39 2jibB1 LEU 85 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 2jibB1 LEU 85 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2jibB1 LEU 85 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.75 2jibB1 ASN 86 H -0.13 0.44 -0.18 -0.55 8.53 8.12 2jibB1 ASN 86 HA -0.08 0.05 0.46 -0.75 4.76 4.43 2jibB1 ASN 86 HB2 -0.15 0.17 0.20 -0.04 2.88 3.06 2jibB1 ASN 86 HB3 -0.06 -0.29 0.06 -0.04 2.79 2.46 2jibB1 ASN 86 HD21 -0.25 0.02 0.02 -0.04 7.03 6.78 2jibB1 ASN 86 HD22 -0.36 -0.13 0.08 -0.04 7.74 7.29 2jibB1 GLY 87 H -0.17 0.54 -0.17 -0.55 8.43 8.08 2jibB1 GLY 87 HA2 -0.18 0.02 0.29 -0.51 4.01 3.63 2jibB1 GLY 87 HA3 -0.13 0.07 0.21 -0.51 4.01 3.65 2jibB1 VAL 88 H -0.47 0.56 -0.22 -0.55 8.24 7.56 2jibB1 VAL 88 HA -0.24 0.04 0.43 -0.75 4.13 3.60 2jibB1 VAL 88 HB -1.23 0.04 -0.05 -0.04 2.12 0.84 2jibB1 VAL 88 HG13 -0.50 0.06 -0.17 -0.04 0.97 0.32 2jibB1 VAL 88 HG23 -0.18 -0.00 -0.04 -0.04 0.95 0.68 2jibB1 THR 89 H -0.27 0.38 -0.23 -0.55 8.28 7.61 2jibB1 THR 89 HA -0.19 0.09 0.55 -0.75 4.39 4.08 2jibB1 THR 89 HB -0.09 -0.03 0.04 -0.04 4.32 4.19 2jibB1 THR 89 HG23 -0.16 0.07 0.05 -0.04 1.22 1.15 2jibB1 SER 90 H -0.26 0.25 -0.37 -0.55 8.46 7.53 2jibB1 SER 90 HA -0.21 0.05 0.48 -0.75 4.49 4.05 2jibB1 SER 90 HB2 -0.23 0.15 0.02 -0.04 3.95 3.86 2jibB1 SER 90 HB3 -0.40 -0.01 -0.38 -0.04 3.93 3.09 2jibB1 LEU 91 H -0.10 0.36 0.01 -0.55 8.37 8.09 2jibB1 LEU 91 HA 0.03 0.05 0.47 -0.75 4.35 4.14 2jibB1 LEU 91 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2jibB1 LEU 91 HB3 -0.03 0.09 0.09 -0.04 1.64 1.75 2jibB1 LEU 91 HG 0.05 0.14 -0.12 -0.04 1.64 1.67 2jibB1 LEU 91 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.90 2jibB1 LEU 91 HD23 0.11 -0.03 -0.25 -0.04 0.89 0.69 2jibB1 ALA 92 H -0.03 0.54 -0.21 -0.55 8.40 8.16 2jibB1 ALA 92 HA 0.10 0.20 0.51 -0.75 4.34 4.39 2jibB1 ALA 92 HB3 0.16 0.04 0.10 -0.04 1.41 1.66 2jibB1 HIS 93 H 0.20 0.28 -0.39 -0.55 8.41 7.97 2jibB1 HIS 93 HA -0.36 -0.05 0.43 -0.75 4.63 3.90 2jibB1 HIS 93 HB2 0.35 -0.06 0.09 -0.04 3.26 3.61 2jibB1 HIS 93 HB3 0.20 0.19 0.20 -0.04 3.20 3.75 2jibB1 HIS 93 HD2 0.34 0.08 -0.12 -0.04 6.97 7.23 2jibB1 HIS 93 HE1 0.08 0.04 -0.03 -0.04 7.75 7.80 2jibB1 ALA 94 H 0.05 0.54 -0.07 -0.55 8.40 8.37 2jibB1 ALA 94 HA -0.19 -0.02 0.43 -0.75 4.34 3.81 2jibB1 ALA 94 HB3 0.08 0.09 0.08 -0.04 1.41 1.61 2jibB1 THR 95 H -0.13 0.69 -0.02 -0.55 8.28 8.28 2jibB1 THR 95 HA -0.14 -0.01 0.54 -0.75 4.39 4.02 2jibB1 THR 95 HB -0.12 0.15 0.07 -0.04 4.32 4.38 2jibB1 THR 95 HG23 -0.08 -0.00 -0.16 -0.04 1.22 0.93 2jibB1 THR 96 H -0.49 0.40 -0.22 -0.55 8.28 7.41 2jibB1 THR 96 HA -0.41 0.05 0.42 -0.75 4.39 3.69 2jibB1 THR 96 HB -1.11 0.07 0.13 -0.04 4.32 3.36 2jibB1 THR 96 HG23 -1.23 -0.06 -0.02 -0.04 1.22 -0.13 2jibB1 ASN 97 H -0.65 0.37 -0.30 -0.55 8.53 7.40 2jibB1 ASN 97 HA -0.52 -0.02 0.74 -0.75 4.76 4.20 2jibB1 ASN 97 HB2 -1.37 0.19 0.11 -0.04 2.88 1.76 2jibB1 ASN 97 HB3 -1.93 -0.01 0.06 -0.04 2.79 0.88 2jibB1 ASN 97 HD21 -0.34 -0.24 0.06 -0.04 7.03 6.48 2jibB1 ASN 97 HD22 -1.14 0.53 0.07 -0.04 7.74 7.16 2jibB1 CYS 98 H -0.41 0.25 -0.20 -0.55 8.50 7.59 2jibB1 CYS 98 HA -0.19 0.33 0.30 -0.75 4.58 4.26 2jibB1 CYS 98 HB2 -0.19 0.02 0.23 -0.04 2.97 2.99 2jibB1 CYS 98 HB3 -0.16 0.05 0.17 -0.04 2.97 2.99 2jibB1 PHE 99 H -0.17 0.48 0.01 -0.55 8.34 8.10 2jibB1 PHE 99 HA -0.15 0.24 0.66 -0.75 4.62 4.62 2jibB1 PHE 99 HB2 -0.08 -0.18 0.07 -0.04 3.15 2.92 2jibB1 PHE 99 HB3 0.00 0.22 -0.01 -0.04 3.06 3.23 2jibB1 PHE 99 HD2 -0.07 0.07 -0.29 -0.04 7.28 6.95 2jibB1 PHE 99 HE2 -0.16 -0.05 -0.07 -0.04 7.38 7.05 2jibB1 PHE 99 HZ -0.41 -0.14 -0.01 -0.04 7.32 6.72 2jibB1 PRO 100 HA 0.07 0.18 0.42 -0.51 4.44 4.60 2jibB1 PRO 100 HB2 0.11 -0.10 -0.24 -0.04 2.28 2.00 2jibB1 PRO 100 HB3 0.11 0.23 -0.23 -0.04 2.02 2.09 2jibB1 PRO 100 HG2 0.18 -0.05 -0.17 -0.04 2.03 1.94 2jibB1 PRO 100 HG3 0.29 0.14 -0.12 -0.04 2.03 2.30 2jibB1 PRO 100 HD2 0.16 -0.01 -0.19 -0.04 3.68 3.60 2jibB1 PRO 100 HD3 -0.10 0.27 0.06 -0.04 3.65 3.84 2jibB1 MET 101 H 0.07 0.44 0.14 -0.55 8.47 8.58 2jibB1 MET 101 HA 0.08 0.16 0.64 -0.75 4.52 4.65 2jibB1 MET 101 HB2 0.10 0.11 -0.38 -0.04 2.15 1.94 2jibB1 MET 101 HB3 0.07 -0.10 -0.04 -0.04 2.03 1.92 2jibB1 MET 101 HG2 0.07 -0.02 -0.45 -0.04 2.63 2.20 2jibB1 MET 101 HG3 0.07 0.02 -0.22 -0.04 2.56 2.39 2jibB1 MET 101 HE3 0.00 -0.05 -0.10 -0.04 2.10 1.91 2jibB1 ILE 102 H 0.08 0.57 0.15 -0.55 8.25 8.50 2jibB1 ILE 102 HA 0.09 0.24 1.00 -0.75 4.18 4.75 2jibB1 ILE 102 HB 0.05 0.00 0.08 -0.04 1.89 1.99 2jibB1 ILE 102 HG12 0.08 0.02 -0.15 -0.04 1.49 1.40 2jibB1 ILE 102 HG13 0.07 -0.02 -0.22 -0.04 1.21 1.00 2jibB1 ILE 102 HG23 0.05 -0.04 -0.22 -0.04 0.93 0.68 2jibB1 ILE 102 HD13 0.05 0.01 -0.16 -0.04 0.88 0.73 2jibB1 LEU 103 H 0.14 0.70 0.35 -0.55 8.37 9.01 2jibB1 LEU 103 HA 0.11 0.13 0.93 -0.75 4.35 4.77 2jibB1 LEU 103 HB2 0.10 0.02 0.02 -0.04 1.64 1.74 2jibB1 LEU 103 HB3 0.28 0.03 0.17 -0.04 1.64 2.07 2jibB1 LEU 103 HG 0.50 -0.08 -0.31 -0.04 1.64 1.71 2jibB1 LEU 103 HD13 0.12 0.03 -0.17 -0.04 0.93 0.87 2jibB1 LEU 103 HD23 -0.05 0.02 -0.28 -0.04 0.89 0.54 2jibB1 LEU 104 H 0.10 0.87 0.31 -0.55 8.37 9.10 2jibB1 LEU 104 HA 0.03 0.27 0.95 -0.75 4.35 4.84 2jibB1 LEU 104 HB2 0.05 0.02 0.16 -0.04 1.64 1.83 2jibB1 LEU 104 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.55 2jibB1 LEU 104 HG 0.02 0.03 -0.20 -0.04 1.64 1.45 2jibB1 LEU 104 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 2jibB1 LEU 104 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 2jibB1 SER 105 H 0.09 0.45 0.22 -0.55 8.46 8.68 2jibB1 SER 105 HA 0.19 0.22 0.87 -0.75 4.49 5.01 2jibB1 SER 105 HB2 0.47 -0.10 -0.12 -0.04 3.95 4.16 2jibB1 SER 105 HB3 0.28 0.14 -0.17 -0.04 3.93 4.13 2jibB1 GLY 106 H 0.16 0.39 0.13 -0.55 8.43 8.56 2jibB1 GLY 106 HA2 0.20 0.36 0.71 -0.51 4.01 4.77 2jibB1 GLY 106 HA3 0.18 -0.05 0.36 -0.51 4.01 3.99 2jibB1 SER 107 H 0.09 0.40 0.22 -0.55 8.46 8.62 2jibB1 SER 107 HA 0.05 0.10 0.55 -0.75 4.49 4.43 2jibB1 SER 107 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 2jibB1 SER 107 HB3 0.00 0.11 -0.09 -0.04 3.93 3.92 2jibB1 SER 108 H 0.03 0.14 0.15 -0.55 8.46 8.23 2jibB1 SER 108 HA 0.08 0.16 0.42 -0.75 4.49 4.40 2jibB1 SER 108 HB2 0.05 -0.03 0.12 -0.04 3.95 4.04 2jibB1 SER 108 HB3 0.09 -0.15 0.20 -0.04 3.93 4.02 2jibB1 GLU 109 H 0.04 0.16 0.17 -0.55 8.60 8.43 2jibB1 GLU 109 HA 0.01 0.00 0.70 -0.75 4.29 4.24 2jibB1 GLU 109 HB2 0.02 0.00 0.16 -0.04 2.09 2.24 2jibB1 GLU 109 HB3 0.02 0.00 0.21 -0.04 1.99 2.18 2jibB1 GLU 109 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 2jibB1 GLU 109 HG3 0.01 0.00 0.01 -0.04 2.34 2.31 2jibB1 ARG 110 H -0.01 0.30 0.23 -0.55 8.46 8.43 2jibB1 ARG 110 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2jibB1 ARG 110 HB2 -0.02 0.08 0.15 -0.04 1.90 2.07 2jibB1 ARG 110 HB3 -0.01 -0.02 0.15 -0.04 1.80 1.88 2jibB1 ARG 110 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.66 2jibB1 ARG 110 HG3 -0.01 -0.01 -0.19 -0.04 1.67 1.43 2jibB1 ARG 110 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2jibB1 ARG 110 HD3 -0.01 0.10 -0.01 -0.04 3.22 3.26 2jibB1 GLU 111 H -0.00 0.06 -0.14 -0.55 8.60 7.97 2jibB1 GLU 111 HA -0.00 0.00 0.38 -0.75 4.29 3.91 2jibB1 GLU 111 HB2 0.00 0.00 0.05 -0.04 2.09 2.10 2jibB1 GLU 111 HB3 0.00 0.00 -0.03 -0.04 1.99 1.93 2jibB1 GLU 111 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 2jibB1 GLU 111 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 2jibB1 ILE 112 H 0.01 0.08 -0.26 -0.55 8.25 7.53 2jibB1 ILE 112 HA 0.01 0.21 0.37 -0.75 4.18 4.02 2jibB1 ILE 112 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 2jibB1 ILE 112 HG12 0.01 0.14 -0.07 -0.04 1.49 1.54 2jibB1 ILE 112 HG13 0.01 -0.15 -0.00 -0.04 1.21 1.03 2jibB1 ILE 112 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2jibB1 ILE 112 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 2jibB1 VAL 113 H 0.01 0.53 0.05 -0.55 8.24 8.28 2jibB1 VAL 113 HA 0.00 -0.03 0.42 -0.75 4.13 3.77 2jibB1 VAL 113 HB -0.00 0.05 0.03 -0.04 2.12 2.16 2jibB1 VAL 113 HG13 -0.01 0.03 -0.22 -0.04 0.97 0.73 2jibB1 VAL 113 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2jibB1 ASP 114 H -0.00 0.46 -0.14 -0.55 8.40 8.17 2jibB1 ASP 114 HA -0.00 0.04 0.38 -0.75 4.63 4.30 2jibB1 ASP 114 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 2jibB1 ASP 114 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 2jibB1 LEU 115 H 0.00 0.19 -0.31 -0.55 8.37 7.71 2jibB1 LEU 115 HA 0.00 0.19 0.79 -0.75 4.35 4.58 2jibB1 LEU 115 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2jibB1 LEU 115 HB3 0.00 0.00 0.11 -0.04 1.64 1.72 2jibB1 LEU 115 HG 0.00 -0.04 -0.05 -0.04 1.64 1.50 2jibB1 LEU 115 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2jibB1 LEU 115 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2jibB1 GLN 116 H 0.00 0.28 -0.48 -0.55 8.47 7.73 2jibB1 GLN 116 HA 0.00 -0.10 0.35 -0.75 4.36 3.85 2jibB1 GLN 116 HB2 0.00 0.14 -0.19 -0.04 2.15 2.06 2jibB1 GLN 116 HB3 0.00 -0.05 0.15 -0.04 2.02 2.08 2jibB1 GLN 116 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.29 2jibB1 GLN 116 HG3 -0.00 0.11 -0.12 -0.04 2.39 2.34 2jibB1 GLN 116 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 2jibB1 GLN 116 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 2jibB1 GLN 117 H 0.01 0.28 -0.05 -0.55 8.47 8.16 2jibB1 GLN 117 HA 0.01 0.24 0.41 -0.75 4.36 4.26 2jibB1 GLN 117 HB2 0.01 -0.17 -0.04 -0.04 2.15 1.90 2jibB1 GLN 117 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2jibB1 GLN 117 HG2 0.01 0.18 -0.13 -0.04 2.40 2.41 2jibB1 GLN 117 HG3 0.01 -0.03 -0.13 -0.04 2.39 2.20 2jibB1 GLN 117 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2jibB1 GLN 117 HE22 0.01 0.08 -0.02 -0.04 7.69 7.71 2jibB1 GLY 118 H 0.01 -0.11 -0.12 -0.55 8.43 7.66 2jibB1 GLY 118 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 2jibB1 GLY 118 HA3 0.01 0.25 0.80 -0.51 4.01 4.57 2jibB1 ASP 119 H 0.02 -0.07 0.00 -0.55 8.40 7.80 2jibB1 ASP 119 HA 0.05 0.12 0.34 -0.75 4.63 4.39 2jibB1 ASP 119 HB2 0.03 -0.08 -0.02 -0.04 2.71 2.60 2jibB1 ASP 119 HB3 0.04 0.04 -0.13 -0.04 2.70 2.61 2jibB1 TYR 120 H 0.17 0.08 0.12 -0.55 8.29 8.11 2jibB1 TYR 120 HA 0.01 0.11 0.50 -0.75 4.56 4.43 2jibB1 TYR 120 HB2 0.02 0.07 0.14 -0.04 3.06 3.25 2jibB1 TYR 120 HB3 0.02 -0.10 0.13 -0.04 2.98 2.99 2jibB1 TYR 120 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 2jibB1 TYR 120 HE2 0.02 0.05 -0.04 -0.04 6.85 6.85 2jibB1 GLU 121 H -0.40 0.18 0.17 -0.55 8.60 8.00 2jibB1 GLU 121 HA -0.20 0.08 0.33 -0.75 4.29 3.75 2jibB1 GLU 121 HB2 -0.19 0.01 -0.13 -0.04 2.09 1.74 2jibB1 GLU 121 HB3 -0.13 -0.08 -0.05 -0.04 1.99 1.69 2jibB1 GLU 121 HG2 -0.39 0.08 0.04 -0.04 2.34 2.02 2jibB1 GLU 121 HG3 -1.46 -0.04 -0.05 -0.04 2.34 0.75 2jibB1 GLU 122 H -0.05 0.23 -0.08 -0.55 8.60 8.15 2jibB1 GLU 122 HA -0.01 -0.03 0.41 -0.75 4.29 3.92 2jibB1 GLU 122 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.08 2jibB1 GLU 122 HB3 -0.01 0.09 0.09 -0.04 1.99 2.11 2jibB1 GLU 122 HG2 -0.01 0.08 -0.26 -0.04 2.34 2.11 2jibB1 GLU 122 HG3 0.00 -0.12 -0.02 -0.04 2.34 2.16 2jibB1 MET 123 H -0.02 0.20 0.25 -0.55 8.47 8.36 2jibB1 MET 123 HA -0.01 0.15 0.41 -0.75 4.52 4.31 2jibB1 MET 123 HB2 0.00 0.19 -0.15 -0.04 2.15 2.14 2jibB1 MET 123 HB3 -0.05 -0.13 -0.05 -0.04 2.03 1.77 2jibB1 MET 123 HG2 -0.06 -0.10 -0.61 -0.04 2.63 1.82 2jibB1 MET 123 HG3 0.01 0.08 -0.03 -0.04 2.56 2.58 2jibB1 MET 123 HE3 0.07 0.00 -0.08 -0.04 2.10 2.05 2jibB1 ASP 124 H -0.02 0.30 0.04 -0.55 8.40 8.17 2jibB1 ASP 124 HA -0.04 0.09 0.80 -0.75 4.63 4.73 2jibB1 ASP 124 HB2 -0.01 0.11 0.10 -0.04 2.71 2.86 2jibB1 ASP 124 HB3 -0.01 0.07 0.20 -0.04 2.70 2.91 2jibB1 GLN 125 H -0.15 0.32 -0.07 -0.55 8.47 8.03 2jibB1 GLN 125 HA -0.48 0.12 0.21 -0.75 4.36 3.46 2jibB1 GLN 125 HB2 -0.32 -0.01 0.01 -0.04 2.15 1.79 2jibB1 GLN 125 HB3 -1.82 0.11 -0.08 -0.04 2.02 0.19 2jibB1 GLN 125 HG2 -0.58 0.05 -0.08 -0.04 2.40 1.74 2jibB1 GLN 125 HG3 -0.24 0.01 -0.08 -0.04 2.39 2.03 2jibB1 GLN 125 HE21 0.01 0.44 -0.10 -0.04 6.97 7.29 2jibB1 GLN 125 HE22 -0.45 0.02 -0.13 -0.04 7.69 7.09 2jibB1 MET 126 H -0.01 0.02 -0.14 -0.55 8.47 7.78 2jibB1 MET 126 HA 0.32 0.19 0.32 -0.75 4.52 4.59 2jibB1 MET 126 HB2 0.07 -0.04 0.01 -0.04 2.15 2.14 2jibB1 MET 126 HB3 0.03 -0.08 -0.03 -0.04 2.03 1.91 2jibB1 MET 126 HG2 0.05 0.07 -0.26 -0.04 2.63 2.45 2jibB1 MET 126 HG3 0.07 0.18 -0.32 -0.04 2.56 2.44 2jibB1 MET 126 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.96 2jibB1 ASN 127 H -0.00 -0.02 -0.35 -0.55 8.53 7.61 2jibB1 ASN 127 HA 0.01 0.00 0.43 -0.75 4.76 4.45 2jibB1 ASN 127 HB2 -0.00 0.00 0.06 -0.04 2.88 2.90 2jibB1 ASN 127 HB3 0.00 0.00 -0.01 -0.04 2.79 2.74 2jibB1 ASN 127 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 2jibB1 ASN 127 HD22 -0.00 -0.08 -0.00 -0.04 7.74 7.62 2jibB1 VAL 128 H -0.00 0.39 -0.16 -0.55 8.24 7.91 2jibB1 VAL 128 HA 0.05 0.10 0.45 -0.75 4.13 3.98 2jibB1 VAL 128 HB 0.12 -0.04 0.04 -0.04 2.12 2.21 2jibB1 VAL 128 HG13 0.22 0.00 -0.14 -0.04 0.97 1.02 2jibB1 VAL 128 HG23 0.05 0.02 -0.01 -0.04 0.95 0.96 2jibB1 ALA 129 H 0.07 0.34 -0.41 -0.55 8.40 7.84 2jibB1 ALA 129 HA 0.22 0.04 0.29 -0.75 4.34 4.13 2jibB1 ALA 129 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2jibB1 ARG 130 H 0.01 0.23 -0.53 -0.55 8.46 7.62 2jibB1 ARG 130 HA -0.02 0.01 -0.03 -0.75 4.34 3.55 2jibB1 ARG 130 HB2 -0.04 0.09 0.08 -0.04 1.90 1.99 2jibB1 ARG 130 HB3 -0.04 0.01 -0.03 -0.04 1.80 1.70 2jibB1 ARG 130 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.61 2jibB1 ARG 130 HG3 0.00 -0.02 0.14 -0.04 1.67 1.76 2jibB1 ARG 130 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2jibB1 ARG 130 HD3 -0.02 0.03 0.00 -0.04 3.22 3.18 2jibB1 PRO 131 HA -0.12 0.11 0.50 -0.51 4.44 4.42 2jibB1 PRO 131 HB2 -0.66 0.02 -0.07 -0.04 2.28 1.53 2jibB1 PRO 131 HB3 -0.18 -0.01 0.09 -0.04 2.02 1.88 2jibB1 PRO 131 HG2 -0.31 0.02 0.00 -0.04 2.03 1.70 2jibB1 PRO 131 HG3 -0.15 -0.02 0.03 -0.04 2.03 1.85 2jibB1 PRO 131 HD2 -0.29 0.26 -0.34 -0.04 3.68 3.27 2jibB1 PRO 131 HD3 -0.11 0.05 0.01 -0.04 3.65 3.56 2jibB1 HIS 132 H -0.10 0.54 -0.41 -0.55 8.41 7.89 2jibB1 HIS 132 HA 0.04 0.14 0.60 -0.75 4.63 4.66 2jibB1 HIS 132 HB2 -0.01 0.07 -0.01 -0.04 3.26 3.28 2jibB1 HIS 132 HB3 0.02 -0.11 0.11 -0.04 3.20 3.17 2jibB1 HIS 132 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 2jibB1 HIS 132 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 2jibB1 CYS 133 H 0.01 0.38 -0.14 -0.55 8.50 8.21 2jibB1 CYS 133 HA 0.01 0.09 0.58 -0.75 4.58 4.52 2jibB1 CYS 133 HB2 0.02 0.16 -0.08 -0.04 2.97 3.03 2jibB1 CYS 133 HB3 0.08 -0.06 -0.34 -0.04 2.97 2.61 2jibB1 LYS 134 H -0.01 0.63 0.22 -0.55 8.42 8.70 2jibB1 LYS 134 HA -0.03 0.05 0.58 -0.75 4.32 4.16 2jibB1 LYS 134 HB2 -0.01 0.05 0.02 -0.04 1.87 1.90 2jibB1 LYS 134 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.64 2jibB1 LYS 134 HG2 -0.02 -0.07 -0.02 -0.04 1.46 1.31 2jibB1 LYS 134 HG3 -0.02 -0.12 -0.02 -0.04 1.46 1.25 2jibB1 LYS 134 HD2 -0.02 0.08 -0.28 -0.04 1.69 1.42 2jibB1 LYS 134 HD3 0.01 0.08 -0.18 -0.04 1.68 1.55 2jibB1 LYS 134 HE2 0.01 -0.23 -0.03 -0.04 2.99 2.71 2jibB1 LYS 134 HE3 -0.00 -0.20 -0.00 -0.04 2.99 2.74 2jibB1 ALA 135 H -0.08 0.26 0.11 -0.55 8.40 8.14 2jibB1 ALA 135 HA -0.22 0.14 0.62 -0.75 4.34 4.12 2jibB1 ALA 135 HB3 -0.48 0.01 -0.07 -0.04 1.41 0.83 2jibB1 SER 136 H -0.32 0.23 0.05 -0.55 8.46 7.87 2jibB1 SER 136 HA -0.08 0.18 0.93 -0.75 4.49 4.77 2jibB1 SER 136 HB2 0.05 0.01 -0.13 -0.04 3.95 3.84 2jibB1 SER 136 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 2jibB1 PHE 137 H -0.12 0.71 0.29 -0.55 8.34 8.67 2jibB1 PHE 137 HA -0.01 0.19 0.89 -0.75 4.62 4.93 2jibB1 PHE 137 HB2 -0.07 0.01 0.04 -0.04 3.15 3.09 2jibB1 PHE 137 HB3 -0.04 -0.08 0.08 -0.04 3.06 2.97 2jibB1 PHE 137 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.15 2jibB1 PHE 137 HE2 0.01 0.06 -0.19 -0.04 7.38 7.22 2jibB1 PHE 137 HZ 0.02 0.09 -0.13 -0.04 7.32 7.26 2jibB1 ARG 138 H 0.12 0.30 0.12 -0.55 8.46 8.45 2jibB1 ARG 138 HA -0.07 0.15 0.55 -0.75 4.34 4.22 2jibB1 ARG 138 HB2 -0.01 0.00 -0.01 -0.04 1.90 1.84 2jibB1 ARG 138 HB3 0.00 -0.02 0.05 -0.04 1.80 1.80 2jibB1 ARG 138 HG2 -0.05 0.02 -0.51 -0.04 1.67 1.08 2jibB1 ARG 138 HG3 -0.06 0.04 -0.12 -0.04 1.67 1.48 2jibB1 ARG 138 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.10 2jibB1 ARG 138 HD3 -0.04 -0.05 -0.09 -0.04 3.22 3.00 2jibB1 ILE 139 H -0.08 0.45 0.12 -0.55 8.25 8.19 2jibB1 ILE 139 HA -0.06 0.08 0.81 -0.75 4.18 4.26 2jibB1 ILE 139 HB -0.11 0.03 0.10 -0.04 1.89 1.87 2jibB1 ILE 139 HG12 -0.08 0.06 -0.05 -0.04 1.49 1.38 2jibB1 ILE 139 HG13 -0.06 -0.09 -0.12 -0.04 1.21 0.90 2jibB1 ILE 139 HG23 -0.08 -0.03 -0.25 -0.04 0.93 0.54 2jibB1 ILE 139 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.68 2jibB1 ASN 140 H -0.05 0.20 0.12 -0.55 8.53 8.25 2jibB1 ASN 140 HA -0.09 0.10 0.68 -0.75 4.76 4.70 2jibB1 ASN 140 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 2jibB1 ASN 140 HB3 -0.05 -0.03 -0.02 -0.04 2.79 2.66 2jibB1 ASN 140 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 2jibB1 ASN 140 HD22 -0.03 0.12 0.01 -0.04 7.74 7.80 2jibB1 SER 141 H -0.06 0.12 0.03 -0.55 8.46 8.00 2jibB1 SER 141 HA -0.06 0.23 0.91 -0.75 4.49 4.82 2jibB1 SER 141 HB2 -0.04 0.08 -0.08 -0.04 3.95 3.87 2jibB1 SER 141 HB3 -0.03 0.00 0.04 -0.04 3.93 3.90 2jibB1 ILE 142 H -0.05 0.21 0.13 -0.55 8.25 7.99 2jibB1 ILE 142 HA -0.05 0.11 0.29 -0.75 4.18 3.77 2jibB1 ILE 142 HB -0.03 0.04 0.04 -0.04 1.89 1.90 2jibB1 ILE 142 HG12 0.01 0.03 -0.30 -0.04 1.49 1.18 2jibB1 ILE 142 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.03 2jibB1 ILE 142 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.89 2jibB1 ILE 142 HD13 0.03 0.05 -0.54 -0.04 0.88 0.38 2jibB1 LYS 143 H -0.02 0.05 -0.23 -0.55 8.42 7.68 2jibB1 LYS 143 HA 0.01 0.11 0.17 -0.75 4.32 3.86 2jibB1 LYS 143 HB2 0.00 0.09 0.04 -0.04 1.87 1.97 2jibB1 LYS 143 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 2jibB1 LYS 143 HG2 -0.01 -0.11 -0.04 -0.04 1.46 1.26 2jibB1 LYS 143 HG3 -0.01 0.04 -0.20 -0.04 1.46 1.25 2jibB1 LYS 143 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.65 2jibB1 LYS 143 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2jibB1 LYS 143 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2jibB1 LYS 143 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.83 2jibB1 ASP 144 H -0.02 0.27 -0.48 -0.55 8.40 7.62 2jibB1 ASP 144 HA 0.00 0.20 0.70 -0.75 4.63 4.78 2jibB1 ASP 144 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.70 2jibB1 ASP 144 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 2jibB1 ILE 145 H -0.01 0.49 -0.20 -0.55 8.25 7.98 2jibB1 ILE 145 HA -0.04 -0.03 0.35 -0.75 4.18 3.70 2jibB1 ILE 145 HB 0.00 0.14 0.05 -0.04 1.89 2.03 2jibB1 ILE 145 HG12 -0.05 -0.03 -0.07 -0.04 1.49 1.30 2jibB1 ILE 145 HG13 -0.05 -0.03 -0.03 -0.04 1.21 1.05 2jibB1 ILE 145 HG23 0.00 -0.01 -0.37 -0.04 0.93 0.52 2jibB1 ILE 145 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 2jibB1 PRO 146 HA -0.08 0.09 0.46 -0.51 4.44 4.39 2jibB1 PRO 146 HB2 0.23 0.12 0.04 -0.04 2.28 2.62 2jibB1 PRO 146 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.11 2jibB1 PRO 146 HG2 0.09 0.09 -0.30 -0.04 2.03 1.87 2jibB1 PRO 146 HG3 0.04 0.01 -0.07 -0.04 2.03 1.97 2jibB1 PRO 146 HD2 0.04 0.17 -0.15 -0.04 3.68 3.71 2jibB1 PRO 146 HD3 0.02 0.06 0.02 -0.04 3.65 3.70 2jibB1 ILE 147 H 0.11 0.13 -0.28 -0.55 8.25 7.66 2jibB1 ILE 147 HA 0.29 0.12 0.44 -0.75 4.18 4.27 2jibB1 ILE 147 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 2jibB1 ILE 147 HG12 0.21 0.06 0.01 -0.04 1.49 1.73 2jibB1 ILE 147 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 2jibB1 ILE 147 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.71 2jibB1 ILE 147 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 2jibB1 GLY 148 H -0.04 0.74 -0.02 -0.55 8.43 8.57 2jibB1 GLY 148 HA2 -0.21 -0.05 0.39 -0.51 4.01 3.63 2jibB1 GLY 148 HA3 -0.10 -0.00 0.29 -0.51 4.01 3.68 2jibB1 ILE 149 H -0.07 0.65 -0.17 -0.55 8.25 8.11 2jibB1 ILE 149 HA -0.04 -0.02 0.43 -0.75 4.18 3.79 2jibB1 ILE 149 HB -0.08 0.12 0.07 -0.04 1.89 1.96 2jibB1 ILE 149 HG12 -0.03 0.12 -0.01 -0.04 1.49 1.52 2jibB1 ILE 149 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 2jibB1 ILE 149 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.66 2jibB1 ILE 149 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 2jibB1 ALA 150 H -0.12 0.57 -0.05 -0.55 8.40 8.26 2jibB1 ALA 150 HA -0.08 0.06 0.46 -0.75 4.34 4.03 2jibB1 ALA 150 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 2jibB1 ARG 151 H -0.10 0.56 -0.19 -0.55 8.46 8.18 2jibB1 ARG 151 HA -0.04 0.04 0.41 -0.75 4.34 4.00 2jibB1 ARG 151 HB2 -0.59 0.08 0.10 -0.04 1.90 1.45 2jibB1 ARG 151 HB3 -0.55 -0.06 -0.04 -0.04 1.80 1.11 2jibB1 ARG 151 HG2 -0.11 -0.01 0.00 -0.04 1.67 1.52 2jibB1 ARG 151 HG3 -0.24 0.08 -0.06 -0.04 1.67 1.42 2jibB1 ARG 151 HD2 -0.16 -0.05 -0.04 -0.04 3.22 2.92 2jibB1 ARG 151 HD3 -0.54 -0.05 -0.04 -0.04 3.22 2.55 2jibB1 ALA 152 H -0.06 0.41 -0.18 -0.55 8.40 8.03 2jibB1 ALA 152 HA 0.31 -0.03 0.36 -0.75 4.34 4.22 2jibB1 ALA 152 HB3 0.10 0.02 0.04 -0.04 1.41 1.52 2jibB1 VAL 153 H 0.03 0.55 -0.14 -0.55 8.24 8.13 2jibB1 VAL 153 HA 0.06 0.03 0.40 -0.75 4.13 3.86 2jibB1 VAL 153 HB 0.01 0.05 0.15 -0.04 2.12 2.28 2jibB1 VAL 153 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2jibB1 VAL 153 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 2jibB1 ARG 154 H 0.05 0.53 -0.07 -0.55 8.46 8.41 2jibB1 ARG 154 HA 0.05 0.11 0.50 -0.75 4.34 4.24 2jibB1 ARG 154 HB2 0.05 0.05 0.18 -0.04 1.90 2.14 2jibB1 ARG 154 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 2jibB1 ARG 154 HG2 0.05 0.02 0.08 -0.04 1.67 1.78 2jibB1 ARG 154 HG3 0.05 0.06 0.07 -0.04 1.67 1.81 2jibB1 ARG 154 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.14 2jibB1 ARG 154 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 2jibB1 THR 155 H 0.11 0.54 -0.15 -0.55 8.28 8.23 2jibB1 THR 155 HA 0.08 0.02 0.35 -0.75 4.39 4.09 2jibB1 THR 155 HB 0.18 0.02 0.05 -0.04 4.32 4.53 2jibB1 THR 155 HG23 0.06 -0.03 -0.15 -0.04 1.22 1.06 2jibB1 ALA 156 H 0.09 0.40 -0.25 -0.55 8.40 8.09 2jibB1 ALA 156 HA 0.05 0.12 0.51 -0.75 4.34 4.26 2jibB1 ALA 156 HB3 0.07 -0.06 0.09 -0.04 1.41 1.47 2jibB1 VAL 157 H 0.07 0.50 -0.07 -0.55 8.24 8.19 2jibB1 VAL 157 HA 0.11 0.07 0.59 -0.75 4.13 4.15 2jibB1 VAL 157 HB 0.09 -0.04 -0.03 -0.04 2.12 2.09 2jibB1 VAL 157 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 2jibB1 VAL 157 HG23 0.06 0.17 -0.09 -0.04 0.95 1.05 2jibB1 SER 158 H 0.06 0.53 0.01 -0.55 8.46 8.51 2jibB1 SER 158 HA 0.06 0.01 0.57 -0.75 4.49 4.37 2jibB1 SER 158 HB2 0.04 -0.24 0.13 -0.04 3.95 3.85 2jibB1 SER 158 HB3 0.05 0.25 0.27 -0.04 3.93 4.46 2jibB1 GLY 159 H 0.04 0.02 0.11 -0.55 8.43 8.05 2jibB1 GLY 159 HA2 0.02 -0.09 0.26 -0.51 4.01 3.69 2jibB1 GLY 159 HA3 0.02 0.01 0.40 -0.51 4.01 3.94 2jibB1 ARG 160 H 0.00 -0.05 0.06 -0.55 8.46 7.93 2jibB1 ARG 160 HA -0.02 0.02 0.68 -0.75 4.34 4.27 2jibB1 ARG 160 HB2 -0.03 -0.23 0.10 -0.04 1.90 1.71 2jibB1 ARG 160 HB3 -0.02 -0.06 0.15 -0.04 1.80 1.82 2jibB1 ARG 160 HG2 -0.07 0.27 -0.27 -0.04 1.67 1.56 2jibB1 ARG 160 HG3 -0.07 0.00 0.00 -0.04 1.67 1.56 2jibB1 ARG 160 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.05 2jibB1 ARG 160 HD3 -0.09 0.10 -0.02 -0.04 3.22 3.17 2jibB1 PRO 161 HA 0.01 0.37 0.19 -0.51 4.44 4.50 2jibB1 PRO 161 HB2 -0.16 0.00 -0.20 -0.04 2.28 1.88 2jibB1 PRO 161 HB3 0.02 0.12 0.13 -0.04 2.02 2.24 2jibB1 PRO 161 HG2 -0.37 -0.03 0.11 -0.04 2.03 1.70 2jibB1 PRO 161 HG3 0.07 0.20 0.07 -0.04 2.03 2.33 2jibB1 PRO 161 HD2 -0.13 -0.01 0.21 -0.04 3.68 3.70 2jibB1 PRO 161 HD3 -0.02 0.00 0.32 -0.04 3.65 3.91 2jibB1 GLY 162 H 0.01 0.52 0.20 -0.55 8.43 8.61 2jibB1 GLY 162 HA2 -0.05 0.00 0.19 -0.51 4.01 3.64 2jibB1 GLY 162 HA3 -0.04 0.02 0.28 -0.51 4.01 3.76 2jibB1 GLY 163 H -0.03 0.04 0.14 -0.55 8.43 8.04 2jibB1 GLY 163 HA2 0.05 0.25 0.69 -0.51 4.01 4.49 2jibB1 GLY 163 HA3 0.03 -0.00 0.43 -0.51 4.01 3.95 2jibB1 VAL 164 H 0.08 0.81 0.56 -0.55 8.24 9.14 2jibB1 VAL 164 HA 0.03 0.14 0.87 -0.75 4.13 4.41 2jibB1 VAL 164 HB 0.10 -0.04 0.14 -0.04 2.12 2.28 2jibB1 VAL 164 HG13 0.13 -0.03 -0.11 -0.04 0.97 0.92 2jibB1 VAL 164 HG23 0.09 0.08 -0.11 -0.04 0.95 0.97 2jibB1 TYR 165 H 0.09 0.53 0.32 -0.55 8.29 8.67 2jibB1 TYR 165 HA 0.09 0.22 1.05 -0.75 4.56 5.17 2jibB1 TYR 165 HB2 0.13 0.03 -0.02 -0.04 3.06 3.15 2jibB1 TYR 165 HB3 0.04 -0.02 0.16 -0.04 2.98 3.12 2jibB1 TYR 165 HD2 0.11 0.06 -0.07 -0.04 7.15 7.21 2jibB1 TYR 165 HE2 0.03 -0.14 -0.38 -0.04 6.85 6.32 2jibB1 VAL 166 H -0.20 0.77 0.25 -0.55 8.24 8.51 2jibB1 VAL 166 HA -0.19 0.08 0.84 -0.75 4.13 4.10 2jibB1 VAL 166 HB -0.08 0.01 0.07 -0.04 2.12 2.08 2jibB1 VAL 166 HG13 -0.06 -0.02 -0.24 -0.04 0.97 0.61 2jibB1 VAL 166 HG23 0.09 0.03 -0.19 -0.04 0.95 0.83 2jibB1 ASP 167 H -0.39 0.52 0.08 -0.55 8.40 8.07 2jibB1 ASP 167 HA -0.29 0.12 0.61 -0.75 4.63 4.31 2jibB1 ASP 167 HB2 -0.11 0.05 0.04 -0.04 2.71 2.65 2jibB1 ASP 167 HB3 -0.10 -0.04 0.21 -0.04 2.70 2.73 2jibB1 LEU 168 H -0.03 0.65 0.19 -0.55 8.37 8.64 2jibB1 LEU 168 HA -0.18 0.25 0.92 -0.75 4.35 4.59 2jibB1 LEU 168 HB2 0.12 0.00 -0.02 -0.04 1.64 1.70 2jibB1 LEU 168 HB3 -0.27 -0.02 -0.02 -0.04 1.64 1.29 2jibB1 LEU 168 HG -0.04 0.06 -0.37 -0.04 1.64 1.25 2jibB1 LEU 168 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.90 2jibB1 LEU 168 HD23 -0.12 0.03 -0.13 -0.04 0.89 0.63 2jibB1 PRO 169 HA -0.04 0.03 0.48 -0.51 4.44 4.40 2jibB1 PRO 169 HB2 -0.11 -0.16 0.04 -0.04 2.28 2.02 2jibB1 PRO 169 HB3 -0.06 0.01 0.13 -0.04 2.02 2.07 2jibB1 PRO 169 HG2 -0.15 0.13 0.15 -0.04 2.03 2.12 2jibB1 PRO 169 HG3 -0.08 0.00 0.02 -0.04 2.03 1.93 2jibB1 PRO 169 HD2 -0.15 0.45 0.17 -0.04 3.68 4.11 2jibB1 PRO 169 HD3 -0.09 0.02 -0.16 -0.04 3.65 3.38 2jibB1 ALA 170 H 0.02 0.58 0.42 -0.55 8.40 8.87 2jibB1 ALA 170 HA 0.22 0.11 0.54 -0.75 4.34 4.46 2jibB1 ALA 170 HB3 0.08 -0.00 0.19 -0.04 1.41 1.63 2jibB1 LYS 171 H -0.06 0.05 -0.29 -0.55 8.42 7.57 2jibB1 LYS 171 HA -0.04 0.11 0.51 -0.75 4.32 4.15 2jibB1 LYS 171 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 2jibB1 LYS 171 HB3 -0.05 0.08 0.10 -0.04 1.79 1.88 2jibB1 LYS 171 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 2jibB1 LYS 171 HG3 -0.01 -0.11 0.01 -0.04 1.46 1.31 2jibB1 LYS 171 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.61 2jibB1 LYS 171 HD3 -0.01 0.08 0.03 -0.04 1.68 1.73 2jibB1 LYS 171 HE2 0.00 0.08 0.01 -0.04 2.99 3.04 2jibB1 LYS 171 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2jibB1 LEU 172 H -0.30 0.52 -0.32 -0.55 8.37 7.72 2jibB1 LEU 172 HA -0.22 0.07 0.48 -0.75 4.35 3.92 2jibB1 LEU 172 HB2 -0.35 0.06 0.01 -0.04 1.64 1.32 2jibB1 LEU 172 HB3 -0.90 0.15 -0.01 -0.04 1.64 0.83 2jibB1 LEU 172 HG -0.48 -0.05 -0.38 -0.04 1.64 0.69 2jibB1 LEU 172 HD13 -0.17 -0.02 -0.33 -0.04 0.93 0.36 2jibB1 LEU 172 HD23 -0.37 0.06 -0.10 -0.04 0.89 0.44 2jibB1 PHE 173 H -0.38 0.33 -0.23 -0.55 8.34 7.51 2jibB1 PHE 173 HA -0.50 -0.01 0.09 -0.75 4.62 3.44 2jibB1 PHE 173 HB2 -0.65 0.10 0.12 -0.04 3.15 2.69 2jibB1 PHE 173 HB3 -2.63 -0.06 0.02 -0.04 3.06 0.34 2jibB1 PHE 173 HD2 -0.31 0.02 -0.04 -0.04 7.28 6.92 2jibB1 PHE 173 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 2jibB1 PHE 173 HZ -0.04 0.01 -0.11 -0.04 7.32 7.15 2jibB1 GLY 174 H -0.07 0.16 -0.12 -0.55 8.43 7.85 2jibB1 GLY 174 HA2 0.09 0.10 0.54 -0.51 4.01 4.23 2jibB1 GLY 174 HA3 0.04 -0.00 0.31 -0.51 4.01 3.85 2jibB1 GLN 175 H -0.06 0.20 -0.44 -0.55 8.47 7.61 2jibB1 GLN 175 HA -0.00 0.07 0.64 -0.75 4.36 4.31 2jibB1 GLN 175 HB2 -0.06 0.16 0.15 -0.04 2.15 2.36 2jibB1 GLN 175 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2jibB1 GLN 175 HG2 -0.03 -0.02 0.12 -0.04 2.40 2.43 2jibB1 GLN 175 HG3 -0.06 0.25 0.14 -0.04 2.39 2.68 2jibB1 GLN 175 HE21 -0.08 0.28 0.22 -0.04 6.97 7.35 2jibB1 GLN 175 HE22 -0.08 0.11 -0.07 -0.04 7.69 7.61 2jibB1 THR 176 H 0.01 0.14 0.25 -0.55 8.28 8.13 2jibB1 THR 176 HA 0.05 0.30 1.06 -0.75 4.39 5.05 2jibB1 THR 176 HB 0.04 0.02 0.14 -0.04 4.32 4.48 2jibB1 THR 176 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 2jibB1 ILE 177 H 0.04 0.54 0.26 -0.55 8.25 8.53 2jibB1 ILE 177 HA 0.02 0.07 0.57 -0.75 4.18 4.08 2jibB1 ILE 177 HB 0.02 0.03 -0.31 -0.04 1.89 1.59 2jibB1 ILE 177 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 2jibB1 ILE 177 HG13 0.01 -0.01 0.11 -0.04 1.21 1.28 2jibB1 ILE 177 HG23 0.04 0.04 -0.29 -0.04 0.93 0.68 2jibB1 ILE 177 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2jibB1 SER 178 H 0.01 0.11 0.16 -0.55 8.46 8.20 2jibB1 SER 178 HA 0.01 0.37 0.66 -0.75 4.49 4.78 2jibB1 SER 178 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 2jibB1 SER 178 HB3 0.01 0.08 0.15 -0.04 3.93 4.13 2jibB1 VAL 179 H 0.01 0.53 0.23 -0.55 8.24 8.46 2jibB1 VAL 179 HA 0.02 0.08 0.46 -0.75 4.13 3.93 2jibB1 VAL 179 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2jibB1 VAL 179 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2jibB1 VAL 179 HG23 -0.00 0.07 -0.22 -0.04 0.95 0.76 2jibB1 GLU 180 H 0.01 0.11 -0.05 -0.55 8.60 8.12 2jibB1 GLU 180 HA 0.01 0.16 0.45 -0.75 4.29 4.16 2jibB1 GLU 180 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2jibB1 GLU 180 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2jibB1 GLU 180 HG2 0.01 0.01 -0.22 -0.04 2.34 2.10 2jibB1 GLU 180 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 2jibB1 GLU 181 H 0.01 -0.00 -0.33 -0.55 8.60 7.73 2jibB1 GLU 181 HA 0.01 0.14 0.52 -0.75 4.29 4.21 2jibB1 GLU 181 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 2jibB1 GLU 181 HB3 0.02 0.04 -0.10 -0.04 1.99 1.90 2jibB1 GLU 181 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 2jibB1 GLU 181 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2jibB1 ALA 182 H 0.02 0.45 -0.18 -0.55 8.40 8.15 2jibB1 ALA 182 HA 0.04 0.02 0.34 -0.75 4.34 3.98 2jibB1 ALA 182 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2jibB1 ASN 183 H 0.03 0.54 -0.18 -0.55 8.53 8.37 2jibB1 ASN 183 HA 0.04 0.06 0.42 -0.75 4.76 4.51 2jibB1 ASN 183 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 2jibB1 ASN 183 HB3 0.02 0.02 0.01 -0.04 2.79 2.80 2jibB1 ASN 183 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 2jibB1 ASN 183 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.59 2jibB1 LYS 184 H 0.03 0.21 -0.43 -0.55 8.42 7.67 2jibB1 LYS 184 HA 0.03 0.04 0.55 -0.75 4.32 4.19 2jibB1 LYS 184 HB2 0.02 0.14 0.27 -0.04 1.87 2.26 2jibB1 LYS 184 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2jibB1 LYS 184 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 2jibB1 LYS 184 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2jibB1 LYS 184 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 2jibB1 LYS 184 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2jibB1 LYS 184 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jibB1 LYS 184 HE3 0.01 0.12 -0.13 -0.04 2.99 2.95 2jibB1 LEU 185 H 0.04 0.37 -0.13 -0.55 8.37 8.11 2jibB1 LEU 185 HA 0.06 0.04 0.40 -0.75 4.35 4.10 2jibB1 LEU 185 HB2 0.06 0.02 0.09 -0.04 1.64 1.76 2jibB1 LEU 185 HB3 0.08 -0.05 0.07 -0.04 1.64 1.69 2jibB1 LEU 185 HG 0.03 0.10 0.03 -0.04 1.64 1.75 2jibB1 LEU 185 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2jibB1 LEU 185 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2jibB1 LEU 186 H 0.08 0.36 -0.17 -0.55 8.37 8.09 2jibB1 LEU 186 HA 0.08 -0.06 0.56 -0.75 4.35 4.18 2jibB1 LEU 186 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 2jibB1 LEU 186 HB3 0.04 0.02 -0.08 -0.04 1.64 1.57 2jibB1 LEU 186 HG 0.05 0.01 -0.01 -0.04 1.64 1.65 2jibB1 LEU 186 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.70 2jibB1 LEU 186 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 2jibB1 PHE 187 H -0.11 0.21 0.20 -0.55 8.34 8.08 2jibB1 PHE 187 HA 0.01 0.10 0.59 -0.75 4.62 4.57 2jibB1 PHE 187 HB2 0.00 -0.02 -0.03 -0.04 3.15 3.06 2jibB1 PHE 187 HB3 0.00 0.13 -0.38 -0.04 3.06 2.77 2jibB1 PHE 187 HD2 0.00 0.19 -0.29 -0.04 7.28 7.14 2jibB1 PHE 187 HE2 -0.01 -0.09 -0.21 -0.04 7.38 7.02 2jibB1 PHE 187 HZ -0.02 -0.06 -0.06 -0.04 7.32 7.14 2jibB1 LYS 188 H 0.13 0.15 0.08 -0.55 8.42 8.22 2jibB1 LYS 188 HA -0.14 0.24 0.85 -0.75 4.32 4.52 2jibB1 LYS 188 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 2jibB1 LYS 188 HB3 0.04 -0.10 0.14 -0.04 1.79 1.82 2jibB1 LYS 188 HG2 0.02 0.08 -0.16 -0.04 1.46 1.36 2jibB1 LYS 188 HG3 -0.01 0.09 0.07 -0.04 1.46 1.56 2jibB1 LYS 188 HD2 0.01 0.06 0.09 -0.04 1.69 1.81 2jibB1 LYS 188 HD3 0.02 -0.13 0.02 -0.04 1.68 1.55 2jibB1 LYS 188 HE2 0.01 -0.07 0.01 -0.04 2.99 2.91 2jibB1 LYS 188 HE3 0.01 0.08 0.05 -0.04 2.99 3.09 2jibB1 PRO 189 HA 0.22 -0.05 0.40 -0.51 4.44 4.50 2jibB1 PRO 189 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2jibB1 PRO 189 HB3 0.08 0.04 -0.03 -0.04 2.02 2.08 2jibB1 PRO 189 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 2jibB1 PRO 189 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.01 2jibB1 PRO 189 HD2 -0.11 0.16 0.20 -0.04 3.68 3.88 2jibB1 PRO 189 HD3 -0.44 0.26 0.13 -0.04 3.65 3.56 2jibB1 ILE 190 H 0.10 0.08 0.14 -0.55 8.25 8.01 2jibB1 ILE 190 HA 0.04 0.12 0.79 -0.75 4.18 4.38 2jibB1 ILE 190 HB 0.04 -0.03 0.16 -0.04 1.89 2.02 2jibB1 ILE 190 HG12 0.06 0.03 0.06 -0.04 1.49 1.60 2jibB1 ILE 190 HG13 0.03 -0.05 0.04 -0.04 1.21 1.20 2jibB1 ILE 190 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.82 2jibB1 ILE 190 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 2jibB1 ASP 191 H 0.03 0.18 0.07 -0.55 8.40 8.14 2jibB1 ASP 191 HA 0.02 0.05 0.29 -0.75 4.63 4.24 2jibB1 ASP 191 HB2 0.02 -0.06 -0.14 -0.04 2.71 2.49 2jibB1 ASP 191 HB3 0.03 0.12 -0.14 -0.04 2.70 2.67 2jibB1 PRO 192 HA 0.04 0.09 0.38 -0.51 4.44 4.45 2jibB1 PRO 192 HB2 0.04 0.10 -0.14 -0.04 2.28 2.24 2jibB1 PRO 192 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.95 2jibB1 PRO 192 HG2 0.03 0.12 -0.02 -0.04 2.03 2.12 2jibB1 PRO 192 HG3 0.03 0.03 -0.13 -0.04 2.03 1.92 2jibB1 PRO 192 HD2 0.03 0.11 0.09 -0.04 3.68 3.86 2jibB1 PRO 192 HD3 0.03 0.01 0.05 -0.04 3.65 3.70 2jibB1 ALA 193 H 0.03 0.09 -0.26 -0.55 8.40 7.71 2jibB1 ALA 193 HA 0.05 0.20 0.71 -0.75 4.34 4.54 2jibB1 ALA 193 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2jibB1 PRO 194 HA 0.02 0.00 0.46 -0.51 4.44 4.42 2jibB1 PRO 194 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2jibB1 PRO 194 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 2jibB1 PRO 194 HG2 0.03 -0.06 -0.00 -0.04 2.03 1.95 2jibB1 PRO 194 HG3 0.03 0.03 0.03 -0.04 2.03 2.07 2jibB1 PRO 194 HD2 0.04 0.06 0.09 -0.04 3.68 3.83 2jibB1 PRO 194 HD3 0.03 0.28 -0.32 -0.04 3.65 3.60 2jibB1 ALA 195 H 0.01 0.08 0.17 -0.55 8.40 8.12 2jibB1 ALA 195 HA 0.02 0.05 0.64 -0.75 4.34 4.29 2jibB1 ALA 195 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2jibB1 GLN 196 H 0.02 0.06 0.17 -0.55 8.47 8.17 2jibB1 GLN 196 HA 0.01 0.18 0.79 -0.75 4.36 4.59 2jibB1 GLN 196 HB2 0.02 -0.19 0.18 -0.04 2.15 2.12 2jibB1 GLN 196 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 2jibB1 GLN 196 HG2 0.02 0.15 -0.50 -0.04 2.40 2.03 2jibB1 GLN 196 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.31 2jibB1 GLN 196 HE21 0.01 -0.08 0.06 -0.04 6.97 6.92 2jibB1 GLN 196 HE22 0.01 0.52 0.35 -0.04 7.69 8.53 2jibB1 ILE 197 H 0.01 0.20 0.06 -0.55 8.25 7.97 2jibB1 ILE 197 HA 0.01 0.10 0.58 -0.75 4.18 4.11 2jibB1 ILE 197 HB 0.01 -0.02 0.08 -0.04 1.89 1.91 2jibB1 ILE 197 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.35 2jibB1 ILE 197 HG13 0.01 -0.06 -0.12 -0.04 1.21 1.00 2jibB1 ILE 197 HG23 0.00 0.06 -0.08 -0.04 0.93 0.88 2jibB1 ILE 197 HD13 0.00 0.01 -0.03 -0.04 0.88 0.83 2jibB1 PRO 198 HA 0.01 0.13 0.69 -0.51 4.44 4.76 2jibB1 PRO 198 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.22 2jibB1 PRO 198 HB3 0.01 0.15 -0.03 -0.04 2.02 2.10 2jibB1 PRO 198 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2jibB1 PRO 198 HG3 0.01 -0.01 -0.11 -0.04 2.03 1.87 2jibB1 PRO 198 HD2 0.01 0.07 0.06 -0.04 3.68 3.77 2jibB1 PRO 198 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 2jibB1 ALA 199 H 0.00 0.10 0.19 -0.55 8.40 8.15 2jibB1 ALA 199 HA 0.00 0.15 0.50 -0.75 4.34 4.24 2jibB1 ALA 199 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 2jibB1 GLU 200 H 0.00 0.18 0.19 -0.55 8.60 8.42 2jibB1 GLU 200 HA 0.00 0.15 0.37 -0.75 4.29 4.06 2jibB1 GLU 200 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2jibB1 GLU 200 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 2jibB1 GLU 200 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 2jibB1 GLU 200 HG3 0.00 0.03 0.05 -0.04 2.34 2.39 2jibB1 ASP 201 H 0.00 0.06 -0.17 -0.55 8.40 7.75 2jibB1 ASP 201 HA 0.00 0.13 0.44 -0.75 4.63 4.44 2jibB1 ASP 201 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 2jibB1 ASP 201 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 2jibB1 ALA 202 H 0.00 0.08 -0.26 -0.55 8.40 7.67 2jibB1 ALA 202 HA 0.00 0.13 0.51 -0.75 4.34 4.23 2jibB1 ALA 202 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 2jibB1 ILE 203 H 0.00 0.36 -0.21 -0.55 8.25 7.85 2jibB1 ILE 203 HA 0.01 0.05 0.40 -0.75 4.18 3.89 2jibB1 ILE 203 HB 0.00 0.12 0.06 -0.04 1.89 2.03 2jibB1 ILE 203 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 2jibB1 ILE 203 HG13 0.00 0.02 -0.10 -0.04 1.21 1.10 2jibB1 ILE 203 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 2jibB1 ILE 203 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2jibB1 ALA 204 H 0.00 0.41 -0.15 -0.55 8.40 8.11 2jibB1 ALA 204 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2jibB1 ALA 204 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2jibB1 ARG 205 H 0.00 0.44 -0.28 -0.55 8.46 8.07 2jibB1 ARG 205 HA -0.00 0.04 0.53 -0.75 4.34 4.16 2jibB1 ARG 205 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 2jibB1 ARG 205 HB3 0.00 0.10 0.12 -0.04 1.80 1.98 2jibB1 ARG 205 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.50 2jibB1 ARG 205 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 2jibB1 ARG 205 HD2 0.00 -0.02 0.15 -0.04 3.22 3.32 2jibB1 ARG 205 HD3 -0.00 0.13 0.14 -0.04 3.22 3.45 2jibB1 ALA 206 H 0.00 0.38 -0.22 -0.55 8.40 8.02 2jibB1 ALA 206 HA 0.01 0.00 0.49 -0.75 4.34 4.09 2jibB1 ALA 206 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2jibB1 ALA 207 H 0.00 0.73 -0.02 -0.55 8.40 8.57 2jibB1 ALA 207 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2jibB1 ALA 207 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 2jibB1 ASP 208 H -0.00 0.45 -0.42 -0.55 8.40 7.88 2jibB1 ASP 208 HA -0.00 0.03 0.44 -0.75 4.63 4.34 2jibB1 ASP 208 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 2jibB1 ASP 208 HB3 -0.00 0.15 0.14 -0.04 2.70 2.95 2jibB1 LEU 209 H -0.01 0.42 -0.17 -0.55 8.37 8.06 2jibB1 LEU 209 HA -0.02 0.01 0.34 -0.75 4.35 3.92 2jibB1 LEU 209 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2jibB1 LEU 209 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2jibB1 LEU 209 HG -0.01 0.22 0.01 -0.04 1.64 1.82 2jibB1 LEU 209 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 2jibB1 LEU 209 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2jibB1 ILE 210 H -0.00 0.56 -0.14 -0.55 8.25 8.12 2jibB1 ILE 210 HA -0.00 -0.04 0.43 -0.75 4.18 3.82 2jibB1 ILE 210 HB 0.01 0.11 0.07 -0.04 1.89 2.03 2jibB1 ILE 210 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 2jibB1 ILE 210 HG13 0.01 -0.04 -0.05 -0.04 1.21 1.09 2jibB1 ILE 210 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 2jibB1 ILE 210 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2jibB1 LYS 211 H -0.00 0.56 -0.11 -0.55 8.42 8.31 2jibB1 LYS 211 HA 0.00 0.09 0.41 -0.75 4.32 4.07 2jibB1 LYS 211 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 2jibB1 LYS 211 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 2jibB1 LYS 211 HG2 0.01 -0.00 0.07 -0.04 1.46 1.49 2jibB1 LYS 211 HG3 0.01 0.12 0.09 -0.04 1.46 1.63 2jibB1 LYS 211 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 2jibB1 LYS 211 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2jibB1 LYS 211 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2jibB1 LYS 211 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 2jibB1 ASN 212 H -0.02 0.27 -0.50 -0.55 8.53 7.73 2jibB1 ASN 212 HA -0.02 0.12 0.73 -0.75 4.76 4.84 2jibB1 ASN 212 HB2 -0.02 0.13 0.07 -0.04 2.88 3.02 2jibB1 ASN 212 HB3 -0.03 -0.12 0.10 -0.04 2.79 2.70 2jibB1 ASN 212 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 2jibB1 ASN 212 HD22 -0.01 0.45 0.05 -0.04 7.74 8.18 2jibB1 ALA 213 H -0.03 0.33 -0.29 -0.55 8.40 7.86 2jibB1 ALA 213 HA -0.09 -0.09 0.52 -0.75 4.34 3.93 2jibB1 ALA 213 HB3 -0.06 0.02 0.14 -0.04 1.41 1.46 2jibB1 LYS 214 H -0.15 0.06 0.26 -0.55 8.42 8.03 2jibB1 LYS 214 HA -0.08 0.17 0.83 -0.75 4.32 4.49 2jibB1 LYS 214 HB2 -0.17 -0.01 0.12 -0.04 1.87 1.77 2jibB1 LYS 214 HB3 -0.10 -0.04 0.11 -0.04 1.79 1.72 2jibB1 LYS 214 HG2 -0.07 0.15 0.04 -0.04 1.46 1.53 2jibB1 LYS 214 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.40 2jibB1 LYS 214 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.60 2jibB1 LYS 214 HD3 -0.03 0.05 0.02 -0.04 1.68 1.68 2jibB1 LYS 214 HE2 -0.03 0.08 0.01 -0.04 2.99 3.01 2jibB1 LYS 214 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 2jibB1 ARG 215 H -0.36 -0.07 0.06 -0.55 8.46 7.54 2jibB1 ARG 215 HA -1.57 0.18 0.78 -0.75 4.34 2.98 2jibB1 ARG 215 HB2 -0.78 -0.11 0.20 -0.04 1.90 1.17 2jibB1 ARG 215 HB3 -2.43 0.09 0.12 -0.04 1.80 -0.45 2jibB1 ARG 215 HG2 -0.67 0.03 -0.06 -0.04 1.67 0.93 2jibB1 ARG 215 HG3 -0.43 -0.14 -0.43 -0.04 1.67 0.64 2jibB1 ARG 215 HD2 -0.62 0.06 -0.04 -0.04 3.22 2.57 2jibB1 ARG 215 HD3 -0.14 -0.08 -0.04 -0.04 3.22 2.93 2jibB1 PRO 216 HA -0.06 0.18 0.66 -0.51 4.44 4.71 2jibB1 PRO 216 HB2 0.08 0.04 -0.08 -0.04 2.28 2.27 2jibB1 PRO 216 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2jibB1 PRO 216 HG2 0.16 0.03 0.03 -0.04 2.03 2.21 2jibB1 PRO 216 HG3 0.04 0.17 0.00 -0.04 2.03 2.20 2jibB1 PRO 216 HD2 -0.12 0.12 -0.01 -0.04 3.68 3.63 2jibB1 PRO 216 HD3 -0.16 0.06 -0.38 -0.04 3.65 3.13 2jibB1 VAL 217 H 0.11 0.45 0.37 -0.55 8.24 8.62 2jibB1 VAL 217 HA 0.25 0.37 0.75 -0.75 4.13 4.74 2jibB1 VAL 217 HB 0.26 0.08 -0.14 -0.04 2.12 2.28 2jibB1 VAL 217 HG13 0.20 -0.05 -0.26 -0.04 0.97 0.81 2jibB1 VAL 217 HG23 0.22 -0.00 -0.12 -0.04 0.95 1.02 2jibB1 ILE 218 H 0.19 0.65 0.29 -0.55 8.25 8.83 2jibB1 ILE 218 HA 0.13 0.13 1.01 -0.75 4.18 4.69 2jibB1 ILE 218 HB 0.18 -0.01 0.05 -0.04 1.89 2.08 2jibB1 ILE 218 HG12 0.08 -0.01 -0.07 -0.04 1.49 1.45 2jibB1 ILE 218 HG13 0.12 0.03 -0.26 -0.04 1.21 1.05 2jibB1 ILE 218 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2jibB1 ILE 218 HD13 0.05 0.02 -0.14 -0.04 0.88 0.76 2jibB1 MET 219 H 0.13 0.60 0.14 -0.55 8.47 8.79 2jibB1 MET 219 HA 0.13 0.00 0.95 -0.75 4.52 4.85 2jibB1 MET 219 HB2 0.18 0.00 -0.13 -0.04 2.15 2.16 2jibB1 MET 219 HB3 0.14 0.00 0.02 -0.04 2.03 2.15 2jibB1 MET 219 HG2 0.14 -0.01 -0.17 -0.04 2.63 2.55 2jibB1 MET 219 HG3 0.08 -0.11 -0.36 -0.04 2.56 2.13 2jibB1 MET 219 HE3 0.06 -0.00 -0.15 -0.04 2.10 1.97 2jibB1 LEU 220 H 0.13 0.76 0.32 -0.55 8.37 9.03 2jibB1 LEU 220 HA 0.06 0.18 0.96 -0.75 4.35 4.80 2jibB1 LEU 220 HB2 0.11 -0.05 0.18 -0.04 1.64 1.84 2jibB1 LEU 220 HB3 0.05 0.05 0.08 -0.04 1.64 1.78 2jibB1 LEU 220 HG 0.13 0.00 -0.14 -0.04 1.64 1.59 2jibB1 LEU 220 HD13 -0.11 0.01 -0.11 -0.04 0.93 0.68 2jibB1 LEU 220 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 2jibB1 GLY 221 H 0.05 0.54 0.17 -0.55 8.43 8.64 2jibB1 GLY 221 HA2 0.03 0.04 0.89 -0.51 4.01 4.46 2jibB1 GLY 221 HA3 0.02 0.08 0.32 -0.51 4.01 3.93 2jibB1 LYS 222 H 0.03 0.13 0.24 -0.55 8.42 8.26 2jibB1 LYS 222 HA 0.16 0.12 0.28 -0.75 4.32 4.12 2jibB1 LYS 222 HB2 0.10 0.18 0.10 -0.04 1.87 2.20 2jibB1 LYS 222 HB3 0.04 -0.21 0.06 -0.04 1.79 1.65 2jibB1 LYS 222 HG2 -0.01 -0.13 0.15 -0.04 1.46 1.43 2jibB1 LYS 222 HG3 0.07 0.21 -0.10 -0.04 1.46 1.60 2jibB1 LYS 222 HD2 -0.00 0.13 0.03 -0.04 1.69 1.81 2jibB1 LYS 222 HD3 -0.03 -0.19 0.06 -0.04 1.68 1.49 2jibB1 LYS 222 HE2 -0.26 0.42 0.13 -0.04 2.99 3.24 2jibB1 LYS 222 HE3 -0.31 -0.03 0.08 -0.04 2.99 2.69 2jibB1 GLY 223 H 0.07 0.25 0.06 -0.55 8.43 8.26 2jibB1 GLY 223 HA2 0.17 0.24 0.68 -0.51 4.01 4.59 2jibB1 GLY 223 HA3 0.08 0.00 0.40 -0.51 4.01 3.98 2jibB1 ALA 224 H 0.09 0.24 -0.14 -0.55 8.40 8.05 2jibB1 ALA 224 HA 0.06 0.00 0.48 -0.75 4.34 4.13 2jibB1 ALA 224 HB3 0.04 0.08 0.08 -0.04 1.41 1.58 2jibB1 ALA 225 H 0.13 0.19 -0.08 -0.55 8.40 8.09 2jibB1 ALA 225 HA 0.04 0.01 0.49 -0.75 4.34 4.12 2jibB1 ALA 225 HB3 0.17 0.01 0.13 -0.04 1.41 1.69 2jibB1 TYR 226 H 0.32 0.54 -0.04 -0.55 8.29 8.56 2jibB1 TYR 226 HA -0.21 0.19 0.41 -0.75 4.56 4.20 2jibB1 TYR 226 HB2 0.31 -0.02 0.22 -0.04 3.06 3.53 2jibB1 TYR 226 HB3 0.12 -0.04 0.23 -0.04 2.98 3.25 2jibB1 TYR 226 HD2 0.02 -0.02 0.06 -0.04 7.15 7.17 2jibB1 TYR 226 HE2 0.03 0.06 0.06 -0.04 6.85 6.96 2jibB1 ALA 227 H 0.09 0.12 -0.68 -0.55 8.40 7.39 2jibB1 ALA 227 HA -0.05 0.07 0.33 -0.75 4.34 3.93 2jibB1 ALA 227 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 2jibB1 GLN 228 H -0.09 0.43 -0.34 -0.55 8.47 7.92 2jibB1 GLN 228 HA -0.09 -0.01 0.34 -0.75 4.36 3.85 2jibB1 GLN 228 HB2 -0.14 0.13 0.10 -0.04 2.15 2.20 2jibB1 GLN 228 HB3 -0.10 -0.11 0.19 -0.04 2.02 1.95 2jibB1 GLN 228 HG2 -0.19 -0.01 0.01 -0.04 2.40 2.18 2jibB1 GLN 228 HG3 -0.30 0.30 -0.16 -0.04 2.39 2.19 2jibB1 GLN 228 HE21 -0.16 0.02 0.04 -0.04 6.97 6.82 2jibB1 GLN 228 HE22 -0.30 0.08 -0.14 -0.04 7.69 7.29 2jibB1 CYS 229 H -0.04 0.19 -0.13 -0.55 8.50 7.96 2jibB1 CYS 229 HA -0.04 0.13 0.57 -0.75 4.58 4.50 2jibB1 CYS 229 HB2 -0.02 -0.10 0.13 -0.04 2.97 2.93 2jibB1 CYS 229 HB3 -0.03 0.21 -0.10 -0.04 2.97 3.01 2jibB1 ASP 230 H -0.04 0.28 0.02 -0.55 8.40 8.11 2jibB1 ASP 230 HA -0.05 0.09 0.24 -0.75 4.63 4.16 2jibB1 ASP 230 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.73 2jibB1 ASP 230 HB3 -0.04 0.25 0.09 -0.04 2.70 2.96 2jibB1 ASP 231 H -0.03 0.13 0.01 -0.55 8.40 7.97 2jibB1 ASP 231 HA -0.03 0.15 0.46 -0.75 4.63 4.46 2jibB1 ASP 231 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 2jibB1 ASP 231 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 2jibB1 GLU 232 H -0.03 0.09 -0.32 -0.55 8.60 7.79 2jibB1 GLU 232 HA -0.02 0.11 0.41 -0.75 4.29 4.03 2jibB1 GLU 232 HB2 -0.02 0.04 -0.07 -0.04 2.09 2.00 2jibB1 GLU 232 HB3 -0.02 0.04 0.02 -0.04 1.99 1.98 2jibB1 GLU 232 HG2 -0.03 0.22 0.01 -0.04 2.34 2.50 2jibB1 GLU 232 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2jibB1 ILE 233 H -0.04 0.51 -0.08 -0.55 8.25 8.09 2jibB1 ILE 233 HA -0.05 0.03 0.53 -0.75 4.18 3.94 2jibB1 ILE 233 HB -0.07 0.12 0.08 -0.04 1.89 1.98 2jibB1 ILE 233 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 2jibB1 ILE 233 HG13 -0.03 0.12 0.05 -0.04 1.21 1.32 2jibB1 ILE 233 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.58 2jibB1 ILE 233 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 2jibB1 ARG 234 H -0.08 0.49 -0.28 -0.55 8.46 8.03 2jibB1 ARG 234 HA -0.23 0.01 0.48 -0.75 4.34 3.85 2jibB1 ARG 234 HB2 -0.13 0.09 0.13 -0.04 1.90 1.95 2jibB1 ARG 234 HB3 -0.06 0.08 0.19 -0.04 1.80 1.96 2jibB1 ARG 234 HG2 -0.02 -0.01 -0.20 -0.04 1.67 1.40 2jibB1 ARG 234 HG3 -0.15 -0.07 0.05 -0.04 1.67 1.46 2jibB1 ARG 234 HD2 -0.03 0.02 0.05 -0.04 3.22 3.21 2jibB1 ARG 234 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2jibB1 ALA 235 H -0.05 0.50 -0.15 -0.55 8.40 8.15 2jibB1 ALA 235 HA -0.01 0.02 0.49 -0.75 4.34 4.09 2jibB1 ALA 235 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2jibB1 LEU 236 H -0.04 0.41 -0.34 -0.55 8.37 7.86 2jibB1 LEU 236 HA -0.01 0.04 0.43 -0.75 4.35 4.06 2jibB1 LEU 236 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 2jibB1 LEU 236 HB3 -0.04 0.17 0.15 -0.04 1.64 1.88 2jibB1 LEU 236 HG -0.00 0.01 -0.28 -0.04 1.64 1.33 2jibB1 LEU 236 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 2jibB1 LEU 236 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 2jibB1 VAL 237 H -0.09 0.41 -0.17 -0.55 8.24 7.85 2jibB1 VAL 237 HA -0.01 0.02 0.32 -0.75 4.13 3.71 2jibB1 VAL 237 HB -0.25 0.08 0.14 -0.04 2.12 2.04 2jibB1 VAL 237 HG13 -0.12 0.04 -0.16 -0.04 0.97 0.69 2jibB1 VAL 237 HG23 -0.27 0.03 -0.02 -0.04 0.95 0.65 2jibB1 GLU 238 H -0.03 0.53 -0.20 -0.55 8.60 8.35 2jibB1 GLU 238 HA 0.09 0.03 0.34 -0.75 4.29 4.00 2jibB1 GLU 238 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 2jibB1 GLU 238 HB3 0.06 -0.03 -0.03 -0.04 1.99 1.94 2jibB1 GLU 238 HG2 0.21 -0.05 -0.00 -0.04 2.34 2.45 2jibB1 GLU 238 HG3 0.05 0.08 0.04 -0.04 2.34 2.47 2jibB1 GLU 239 H 0.01 0.57 -0.12 -0.55 8.60 8.51 2jibB1 GLU 239 HA 0.02 0.02 0.49 -0.75 4.29 4.07 2jibB1 GLU 239 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2jibB1 GLU 239 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2jibB1 GLU 239 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2jibB1 GLU 239 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2jibB1 THR 240 H 0.03 0.47 -0.17 -0.55 8.28 8.05 2jibB1 THR 240 HA 0.04 0.20 0.50 -0.75 4.39 4.37 2jibB1 THR 240 HB 0.05 -0.04 0.03 -0.04 4.32 4.31 2jibB1 THR 240 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2jibB1 GLY 241 H 0.06 0.27 -0.39 -0.55 8.43 7.83 2jibB1 GLY 241 HA2 0.09 0.03 0.27 -0.51 4.01 3.89 2jibB1 GLY 241 HA3 0.08 -0.04 0.52 -0.51 4.01 4.05 2jibB1 ILE 242 H 0.09 0.11 -0.24 -0.55 8.25 7.67 2jibB1 ILE 242 HA 0.17 0.12 0.35 -0.75 4.18 4.07 2jibB1 ILE 242 HB 0.11 -0.09 -0.05 -0.04 1.89 1.82 2jibB1 ILE 242 HG12 0.10 0.03 -0.11 -0.04 1.49 1.48 2jibB1 ILE 242 HG13 0.08 0.03 -0.22 -0.04 1.21 1.07 2jibB1 ILE 242 HG23 0.17 0.06 -0.34 -0.04 0.93 0.78 2jibB1 ILE 242 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 2jibB1 PRO 243 HA 0.14 0.23 0.65 -0.51 4.44 4.95 2jibB1 PRO 243 HB2 -0.00 -0.07 -0.02 -0.04 2.28 2.14 2jibB1 PRO 243 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 2jibB1 PRO 243 HG2 0.38 0.15 0.17 -0.04 2.03 2.68 2jibB1 PRO 243 HG3 -0.10 -0.05 0.03 -0.04 2.03 1.87 2jibB1 PRO 243 HD2 0.33 0.14 0.22 -0.04 3.68 4.33 2jibB1 PRO 243 HD3 0.20 0.17 0.22 -0.04 3.65 4.20 2jibB1 PHE 244 H -0.06 0.48 0.30 -0.55 8.34 8.51 2jibB1 PHE 244 HA 0.06 0.19 1.07 -0.75 4.62 5.19 2jibB1 PHE 244 HB2 0.01 -0.03 0.01 -0.04 3.15 3.10 2jibB1 PHE 244 HB3 0.01 0.09 -0.16 -0.04 3.06 2.96 2jibB1 PHE 244 HD2 -0.01 0.06 -0.26 -0.04 7.28 7.02 2jibB1 PHE 244 HE2 -0.05 -0.05 -0.21 -0.04 7.38 7.03 2jibB1 PHE 244 HZ -0.03 0.10 -0.14 -0.04 7.32 7.21 2jibB1 LEU 245 H 0.19 0.65 0.38 -0.55 8.37 9.04 2jibB1 LEU 245 HA -0.13 0.08 0.84 -0.75 4.35 4.38 2jibB1 LEU 245 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 2jibB1 LEU 245 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.59 2jibB1 LEU 245 HG -0.07 -0.01 -0.50 -0.04 1.64 1.02 2jibB1 LEU 245 HD13 0.04 0.02 -0.23 -0.04 0.93 0.73 2jibB1 LEU 245 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 2jibB1 PRO 246 HA 0.12 0.16 0.96 -0.51 4.44 5.16 2jibB1 PRO 246 HB2 0.08 0.07 -0.37 -0.04 2.28 2.02 2jibB1 PRO 246 HB3 0.18 0.07 -0.08 -0.04 2.02 2.14 2jibB1 PRO 246 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 2jibB1 PRO 246 HG3 0.08 0.06 0.05 -0.04 2.03 2.19 2jibB1 PRO 246 HD2 -0.03 0.07 0.26 -0.04 3.68 3.93 2jibB1 PRO 246 HD3 -0.10 0.11 0.18 -0.04 3.65 3.79 2jibB1 MET 247 H 0.05 0.67 0.32 -0.55 8.47 8.96 2jibB1 MET 247 HA -0.02 0.17 0.69 -0.75 4.52 4.61 2jibB1 MET 247 HB2 0.01 -0.12 0.21 -0.04 2.15 2.20 2jibB1 MET 247 HB3 -0.04 -0.11 0.18 -0.04 2.03 2.02 2jibB1 MET 247 HG2 0.02 0.20 -0.09 -0.04 2.63 2.72 2jibB1 MET 247 HG3 -0.01 -0.10 0.01 -0.04 2.56 2.41 2jibB1 MET 247 HE3 -0.14 -0.03 -0.03 -0.04 2.10 1.85 2jibB1 GLY 248 H -0.03 0.12 0.14 -0.55 8.43 8.10 2jibB1 GLY 248 HA2 0.01 0.15 0.31 -0.51 4.01 3.97 2jibB1 GLY 248 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2jibB1 MET 249 H 0.02 -0.02 -0.11 -0.55 8.47 7.81 2jibB1 MET 249 HA 0.06 0.32 0.85 -0.75 4.52 4.99 2jibB1 MET 249 HB2 0.00 -0.14 0.11 -0.04 2.15 2.08 2jibB1 MET 249 HB3 0.03 0.19 0.22 -0.04 2.03 2.42 2jibB1 MET 249 HG2 0.05 0.27 -0.04 -0.04 2.63 2.86 2jibB1 MET 249 HG3 0.03 -0.22 -0.09 -0.04 2.56 2.24 2jibB1 MET 249 HE3 -0.57 0.11 0.08 -0.04 2.10 1.68 2jibB1 ALA 250 H 0.06 0.20 -0.36 -0.55 8.40 7.75 2jibB1 ALA 250 HA 0.10 0.15 0.68 -0.75 4.34 4.52 2jibB1 ALA 250 HB3 0.07 -0.07 -0.14 -0.04 1.41 1.23 2jibB1 LYS 251 H 0.06 0.22 -0.30 -0.55 8.42 7.85 2jibB1 LYS 251 HA 0.08 0.00 0.55 -0.75 4.32 4.20 2jibB1 LYS 251 HB2 0.06 0.07 0.14 -0.04 1.87 2.09 2jibB1 LYS 251 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 2jibB1 LYS 251 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 2jibB1 LYS 251 HG3 0.04 0.01 -0.05 -0.04 1.46 1.41 2jibB1 LYS 251 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 2jibB1 LYS 251 HD3 0.03 0.04 0.11 -0.04 1.68 1.83 2jibB1 LYS 251 HE2 0.03 0.00 0.11 -0.04 2.99 3.09 2jibB1 LYS 251 HE3 0.04 -0.11 0.09 -0.04 2.99 2.97 2jibB1 GLY 252 H 0.09 0.20 0.15 -0.55 8.43 8.32 2jibB1 GLY 252 HA2 0.06 0.12 -0.07 -0.51 4.01 3.60 2jibB1 GLY 252 HA3 0.05 0.21 0.21 -0.51 4.01 3.97 2jibB1 LEU 253 H 0.06 0.35 -0.53 -0.55 8.37 7.70 2jibB1 LEU 253 HA 0.00 -0.00 0.40 -0.75 4.35 4.00 2jibB1 LEU 253 HB2 0.04 -0.02 0.06 -0.04 1.64 1.69 2jibB1 LEU 253 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 2jibB1 LEU 253 HG -0.05 -0.03 -0.21 -0.04 1.64 1.31 2jibB1 LEU 253 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2jibB1 LEU 253 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.68 2jibB1 LEU 254 H -0.02 0.06 -0.07 -0.55 8.37 7.78 2jibB1 LEU 254 HA -0.06 0.22 0.53 -0.75 4.35 4.28 2jibB1 LEU 254 HB2 -0.37 -0.09 -0.02 -0.04 1.64 1.12 2jibB1 LEU 254 HB3 -0.17 0.08 -0.07 -0.04 1.64 1.43 2jibB1 LEU 254 HG -0.30 0.05 0.06 -0.04 1.64 1.41 2jibB1 LEU 254 HD13 -0.31 -0.00 -0.26 -0.04 0.93 0.32 2jibB1 LEU 254 HD23 -1.20 -0.01 -0.04 -0.04 0.89 -0.40 2jibB1 PRO 255 HA 0.07 0.15 0.50 -0.51 4.44 4.66 2jibB1 PRO 255 HB2 0.13 -0.10 -0.01 -0.04 2.28 2.25 2jibB1 PRO 255 HB3 0.06 0.06 0.12 -0.04 2.02 2.23 2jibB1 PRO 255 HG2 0.11 -0.01 0.06 -0.04 2.03 2.15 2jibB1 PRO 255 HG3 0.06 0.22 0.10 -0.04 2.03 2.37 2jibB1 PRO 255 HD2 0.14 0.00 0.14 -0.04 3.68 3.92 2jibB1 PRO 255 HD3 0.04 0.21 0.10 -0.04 3.65 3.96 2jibB1 ASP 256 H 0.08 0.54 0.27 -0.55 8.40 8.74 2jibB1 ASP 256 HA 0.12 0.04 0.32 -0.75 4.63 4.36 2jibB1 ASP 256 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 2jibB1 ASP 256 HB3 0.04 0.03 0.07 -0.04 2.70 2.79 2jibB1 ASN 257 H 0.07 0.04 -0.48 -0.55 8.53 7.62 2jibB1 ASN 257 HA 0.03 0.19 0.71 -0.75 4.76 4.94 2jibB1 ASN 257 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 2jibB1 ASN 257 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.72 2jibB1 ASN 257 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 2jibB1 ASN 257 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2jibB1 HIS 258 H 0.23 0.46 -0.36 -0.55 8.41 8.20 2jibB1 HIS 258 HA 0.07 0.08 0.43 -0.75 4.63 4.46 2jibB1 HIS 258 HB2 0.20 0.24 0.07 -0.04 3.26 3.73 2jibB1 HIS 258 HB3 0.41 -0.11 -0.00 -0.04 3.20 3.45 2jibB1 HIS 258 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 2jibB1 HIS 258 HE1 0.08 0.06 -0.07 -0.04 7.75 7.77 2jibB1 PRO 259 HA -0.02 0.12 0.35 -0.51 4.44 4.38 2jibB1 PRO 259 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 2jibB1 PRO 259 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2jibB1 PRO 259 HG2 -0.23 0.02 0.05 -0.04 2.03 1.82 2jibB1 PRO 259 HG3 -0.17 0.03 0.07 -0.04 2.03 1.92 2jibB1 PRO 259 HD2 -1.00 0.05 0.21 -0.04 3.68 2.91 2jibB1 PRO 259 HD3 -0.22 0.19 0.22 -0.04 3.65 3.80 2jibB1 GLN 260 H 0.55 0.04 -0.41 -0.55 8.47 8.11 2jibB1 GLN 260 HA 0.09 0.20 0.61 -0.75 4.36 4.50 2jibB1 GLN 260 HB2 0.55 -0.05 -0.08 -0.04 2.15 2.53 2jibB1 GLN 260 HB3 0.29 0.05 -0.01 -0.04 2.02 2.31 2jibB1 GLN 260 HG2 0.15 0.07 -0.16 -0.04 2.40 2.41 2jibB1 GLN 260 HG3 0.23 -0.10 -0.15 -0.04 2.39 2.33 2jibB1 GLN 260 HE21 0.12 0.36 -0.26 -0.04 6.97 7.15 2jibB1 GLN 260 HE22 0.20 0.16 -0.42 -0.04 7.69 7.59 2jibB1 SER 261 H 0.02 0.50 -0.31 -0.55 8.46 8.12 2jibB1 SER 261 HA -1.21 0.10 0.61 -0.75 4.49 3.24 2jibB1 SER 261 HB2 -0.30 0.01 0.08 -0.04 3.95 3.71 2jibB1 SER 261 HB3 -0.16 0.11 0.11 -0.04 3.93 3.94 2jibB1 ALA 262 H -0.39 0.77 0.36 -0.55 8.40 8.59 2jibB1 ALA 262 HA -0.16 0.19 0.72 -0.75 4.34 4.34 2jibB1 ALA 262 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 2jibB1 ALA 263 H -0.23 0.19 -0.02 -0.55 8.40 7.78 2jibB1 ALA 263 HA -0.10 0.03 0.42 -0.75 4.34 3.94 2jibB1 ALA 263 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 2jibB1 ALA 264 H -0.10 0.17 -0.37 -0.55 8.40 7.56 2jibB1 ALA 264 HA -0.06 0.12 0.56 -0.75 4.34 4.21 2jibB1 ALA 264 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2jibB1 THR 265 H -0.08 0.57 -0.59 -0.55 8.28 7.63 2jibB1 THR 265 HA -0.05 0.09 0.57 -0.75 4.39 4.24 2jibB1 THR 265 HB -0.10 0.04 -0.27 -0.04 4.32 3.94 2jibB1 THR 265 HG23 -0.11 -0.01 0.04 -0.04 1.22 1.11 2jibB1 ARG 266 H -0.05 0.24 -0.07 -0.55 8.46 8.03 2jibB1 ARG 266 HA -0.06 0.12 0.19 -0.75 4.34 3.83 2jibB1 ARG 266 HB2 -0.07 0.19 0.14 -0.04 1.90 2.12 2jibB1 ARG 266 HB3 -0.07 -0.10 0.13 -0.04 1.80 1.72 2jibB1 ARG 266 HG2 -0.15 0.00 -0.31 -0.04 1.67 1.18 2jibB1 ARG 266 HG3 -0.10 0.01 -0.05 -0.04 1.67 1.48 2jibB1 ARG 266 HD2 -0.07 0.05 0.00 -0.04 3.22 3.16 2jibB1 ARG 266 HD3 -0.09 -0.05 -0.03 -0.04 3.22 3.00 2jibB1 ALA 267 H -0.05 0.09 -0.03 -0.55 8.40 7.87 2jibB1 ALA 267 HA -0.13 0.10 0.37 -0.75 4.34 3.93 2jibB1 ALA 267 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2jibB1 PHE 268 H 0.12 0.07 -0.31 -0.55 8.34 7.67 2jibB1 PHE 268 HA -0.01 0.06 0.38 -0.75 4.62 4.30 2jibB1 PHE 268 HB2 -0.04 -0.07 0.04 -0.04 3.15 3.04 2jibB1 PHE 268 HB3 -0.07 0.11 0.07 -0.04 3.06 3.12 2jibB1 PHE 268 HD2 -0.08 0.00 -0.12 -0.04 7.28 7.04 2jibB1 PHE 268 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.23 2jibB1 PHE 268 HZ 0.09 -0.00 -0.05 -0.04 7.32 7.32 2jibB1 ALA 269 H 0.09 0.50 -0.04 -0.55 8.40 8.41 2jibB1 ALA 269 HA 0.17 0.02 0.28 -0.75 4.34 4.06 2jibB1 ALA 269 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2jibB1 LEU 270 H -0.12 0.54 -0.19 -0.55 8.37 8.05 2jibB1 LEU 270 HA -0.14 0.02 0.45 -0.75 4.35 3.92 2jibB1 LEU 270 HB2 -0.48 0.08 0.11 -0.04 1.64 1.31 2jibB1 LEU 270 HB3 -1.28 0.03 -0.04 -0.04 1.64 0.31 2jibB1 LEU 270 HG -0.26 0.08 -0.04 -0.04 1.64 1.37 2jibB1 LEU 270 HD13 -0.68 -0.04 -0.11 -0.04 0.93 0.07 2jibB1 LEU 270 HD23 -0.20 -0.03 -0.15 -0.04 0.89 0.47 2jibB1 ALA 271 H -0.18 0.43 -0.04 -0.55 8.40 8.06 2jibB1 ALA 271 HA -0.05 -0.08 0.15 -0.75 4.34 3.60 2jibB1 ALA 271 HB3 -0.10 -0.03 0.05 -0.04 1.41 1.28 2jibB1 GLN 272 H -0.11 0.29 -0.44 -0.55 8.47 7.67 2jibB1 GLN 272 HA -0.13 0.14 0.60 -0.75 4.36 4.22 2jibB1 GLN 272 HB2 -0.12 0.09 -0.02 -0.04 2.15 2.05 2jibB1 GLN 272 HB3 -0.09 -0.10 0.03 -0.04 2.02 1.81 2jibB1 GLN 272 HG2 -0.59 0.01 -0.09 -0.04 2.40 1.69 2jibB1 GLN 272 HG3 -1.61 -0.11 -0.05 -0.04 2.39 0.58 2jibB1 GLN 272 HE21 -0.05 -0.04 -0.07 -0.04 6.97 6.78 2jibB1 GLN 272 HE22 -0.15 -0.05 -0.11 -0.04 7.69 7.35 2jibB1 CYS 273 H 0.01 0.20 -0.21 -0.55 8.50 7.96 2jibB1 CYS 273 HA -0.57 0.04 0.48 -0.75 4.58 3.78 2jibB1 CYS 273 HB2 -0.05 0.06 0.11 -0.04 2.97 3.05 2jibB1 CYS 273 HB3 0.16 0.12 0.09 -0.04 2.97 3.30 2jibB1 ASP 274 H -0.33 0.15 0.22 -0.55 8.40 7.89 2jibB1 ASP 274 HA -0.14 0.26 0.91 -0.75 4.63 4.91 2jibB1 ASP 274 HB2 -0.13 -0.00 0.09 -0.04 2.71 2.62 2jibB1 ASP 274 HB3 -0.17 0.08 0.10 -0.04 2.70 2.67 2jibB1 VAL 275 H -0.15 0.04 0.09 -0.55 8.24 7.67 2jibB1 VAL 275 HA -0.11 0.32 0.99 -0.75 4.13 4.58 2jibB1 VAL 275 HB -0.05 -0.09 0.10 -0.04 2.12 2.04 2jibB1 VAL 275 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 2jibB1 VAL 275 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.82 2jibB1 CYS 276 H -0.08 0.48 0.20 -0.55 8.50 8.55 2jibB1 CYS 276 HA 0.13 0.27 0.99 -0.75 4.58 5.21 2jibB1 CYS 276 HB2 0.20 0.11 -0.18 -0.04 2.97 3.06 2jibB1 CYS 276 HB3 0.01 -0.05 0.03 -0.04 2.97 2.92 2jibB1 VAL 277 H 0.12 0.76 0.35 -0.55 8.24 8.93 2jibB1 VAL 277 HA 0.09 0.22 0.86 -0.75 4.13 4.55 2jibB1 VAL 277 HB 0.08 -0.05 0.26 -0.04 2.12 2.37 2jibB1 VAL 277 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 2jibB1 VAL 277 HG23 0.05 0.02 -0.09 -0.04 0.95 0.90 2jibB1 LEU 278 H 0.09 0.75 0.42 -0.55 8.37 9.09 2jibB1 LEU 278 HA 0.08 0.06 0.69 -0.75 4.35 4.43 2jibB1 LEU 278 HB2 0.01 -0.07 0.28 -0.04 1.64 1.82 2jibB1 LEU 278 HB3 0.01 0.05 0.07 -0.04 1.64 1.72 2jibB1 LEU 278 HG 0.12 0.11 -0.03 -0.04 1.64 1.79 2jibB1 LEU 278 HD13 -0.27 0.00 -0.06 -0.04 0.93 0.56 2jibB1 LEU 278 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 2jibB1 ILE 279 H 0.05 0.71 0.36 -0.55 8.25 8.83 2jibB1 ILE 279 HA 0.03 0.15 1.08 -0.75 4.18 4.69 2jibB1 ILE 279 HB 0.03 -0.02 0.25 -0.04 1.89 2.11 2jibB1 ILE 279 HG12 0.03 0.00 -0.20 -0.04 1.49 1.28 2jibB1 ILE 279 HG13 0.05 0.13 -0.21 -0.04 1.21 1.14 2jibB1 ILE 279 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jibB1 ILE 279 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 2jibB1 GLY 280 H 0.02 0.65 0.23 -0.55 8.43 8.79 2jibB1 GLY 280 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 2jibB1 GLY 280 HA3 0.04 -0.04 0.42 -0.51 4.01 3.92 2jibB1 ALA 281 H 0.00 0.27 -0.24 -0.55 8.40 7.88 2jibB1 ALA 281 HA -0.01 0.04 0.85 -0.75 4.34 4.45 2jibB1 ALA 281 HB3 0.02 0.02 -0.17 -0.04 1.41 1.23 2jibB1 ARG 282 H -0.05 0.11 0.09 -0.55 8.46 8.06 2jibB1 ARG 282 HA -0.06 0.15 0.59 -0.75 4.34 4.27 2jibB1 ARG 282 HB2 -0.06 -0.06 0.09 -0.04 1.90 1.84 2jibB1 ARG 282 HB3 -0.04 0.03 -0.02 -0.04 1.80 1.73 2jibB1 ARG 282 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.63 2jibB1 ARG 282 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.53 2jibB1 ARG 282 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.15 2jibB1 ARG 282 HD3 -0.05 0.08 -0.00 -0.04 3.22 3.20 2jibB1 LEU 283 H -0.09 0.21 0.03 -0.55 8.37 7.98 2jibB1 LEU 283 HA -0.10 0.12 0.47 -0.75 4.35 4.09 2jibB1 LEU 283 HB2 -0.25 -0.00 0.07 -0.04 1.64 1.41 2jibB1 LEU 283 HB3 -0.17 0.01 0.08 -0.04 1.64 1.53 2jibB1 LEU 283 HG -0.36 0.01 -0.26 -0.04 1.64 0.98 2jibB1 LEU 283 HD13 -0.40 0.01 -0.08 -0.04 0.93 0.42 2jibB1 LEU 283 HD23 -0.98 0.00 -0.04 -0.04 0.89 -0.18 2jibB1 ASN 284 H -0.08 0.26 -0.72 -0.55 8.53 7.44 2jibB1 ASN 284 HA 0.10 0.26 0.43 -0.75 4.76 4.80 2jibB1 ASN 284 HB2 0.21 -0.02 0.17 -0.04 2.88 3.20 2jibB1 ASN 284 HB3 0.05 0.08 -0.02 -0.04 2.79 2.87 2jibB1 ASN 284 HD21 -0.07 -0.01 0.05 -0.04 7.03 6.96 2jibB1 ASN 284 HD22 0.04 0.13 0.04 -0.04 7.74 7.90 2jibB1 TRP 285 H 0.28 0.23 0.13 -0.55 7.97 8.06 2jibB1 TRP 285 HA -0.65 0.11 0.38 -0.75 4.62 3.70 2jibB1 TRP 285 HB2 -0.02 0.05 0.08 -0.04 3.23 3.30 2jibB1 TRP 285 HB3 0.04 0.06 0.12 -0.04 3.23 3.41 2jibB1 TRP 285 HD1 0.05 -0.03 0.12 -0.04 7.22 7.32 2jibB1 TRP 285 HE1 0.07 0.41 0.20 -0.04 10.20 10.83 2jibB1 TRP 285 HE3 0.00 -0.01 -0.14 -0.04 7.59 7.40 2jibB1 TRP 285 HZ2 0.05 0.10 -0.06 -0.04 7.44 7.48 2jibB1 TRP 285 HZ3 0.00 -0.04 -0.04 -0.04 7.13 7.01 2jibB1 TRP 285 HH2 0.02 -0.06 -0.03 -0.04 7.19 7.07 2jibB1 LEU 286 H -1.06 0.08 -0.16 -0.55 8.37 6.68 2jibB1 LEU 286 HA -0.96 0.10 0.44 -0.75 4.35 3.17 2jibB1 LEU 286 HB2 -0.45 0.00 -0.04 -0.04 1.64 1.11 2jibB1 LEU 286 HB3 -0.45 0.02 0.04 -0.04 1.64 1.21 2jibB1 LEU 286 HG -1.27 -0.00 0.06 -0.04 1.64 0.38 2jibB1 LEU 286 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.61 2jibB1 LEU 286 HD23 -1.10 0.02 0.00 -0.04 0.89 -0.22 2jibB1 MET 287 H -0.21 0.26 -0.62 -0.55 8.47 7.34 2jibB1 MET 287 HA 0.05 0.23 0.74 -0.75 4.52 4.79 2jibB1 MET 287 HB2 0.05 -0.02 -0.09 -0.04 2.15 2.05 2jibB1 MET 287 HB3 0.45 0.05 0.06 -0.04 2.03 2.55 2jibB1 MET 287 HG2 -0.04 -0.03 -0.46 -0.04 2.63 2.06 2jibB1 MET 287 HG3 -0.03 0.12 -0.06 -0.04 2.56 2.54 2jibB1 MET 287 HE3 0.03 0.02 -0.25 -0.04 2.10 1.85 2jibB1 GLN 288 H -0.06 0.45 -0.28 -0.55 8.47 8.03 2jibB1 GLN 288 HA 0.05 0.02 0.31 -0.75 4.36 3.98 2jibB1 GLN 288 HB2 0.29 0.12 -0.08 -0.04 2.15 2.44 2jibB1 GLN 288 HB3 0.19 0.03 0.20 -0.04 2.02 2.40 2jibB1 GLN 288 HG2 0.07 -0.08 -0.05 -0.04 2.40 2.30 2jibB1 GLN 288 HG3 0.09 0.04 0.00 -0.04 2.39 2.48 2jibB1 GLN 288 HE21 -0.08 0.20 -0.17 -0.04 6.97 6.87 2jibB1 GLN 288 HE22 -0.01 0.08 -0.08 -0.04 7.69 7.64 2jibB1 HIS 289 H -0.20 0.38 -0.48 -0.55 8.41 7.57 2jibB1 HIS 289 HA 0.00 0.40 0.22 -0.75 4.63 4.50 2jibB1 HIS 289 HB2 0.06 0.13 -0.19 -0.04 3.26 3.22 2jibB1 HIS 289 HB3 0.01 0.03 0.10 -0.04 3.20 3.30 2jibB1 HIS 289 HD2 0.12 0.04 -0.21 -0.04 6.97 6.87 2jibB1 HIS 289 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.75 2jibB1 GLY 290 H 0.07 0.36 -0.45 -0.55 8.43 7.87 2jibB1 GLY 290 HA2 -1.20 0.01 0.22 -0.51 4.01 2.53 2jibB1 GLY 290 HA3 -0.45 0.01 0.49 -0.51 4.01 3.55 2jibB1 LYS 291 H 0.15 0.48 -0.22 -0.55 8.42 8.27 2jibB1 LYS 291 HA 0.10 0.19 0.79 -0.75 4.32 4.65 2jibB1 LYS 291 HB2 0.09 -0.12 -0.02 -0.04 1.87 1.78 2jibB1 LYS 291 HB3 0.04 0.07 -0.10 -0.04 1.79 1.76 2jibB1 LYS 291 HG2 0.08 0.15 -0.35 -0.04 1.46 1.30 2jibB1 LYS 291 HG3 0.13 -0.02 -0.09 -0.04 1.46 1.44 2jibB1 LYS 291 HD2 0.04 -0.10 -0.06 -0.04 1.69 1.53 2jibB1 LYS 291 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2jibB1 LYS 291 HE2 0.01 0.21 -0.02 -0.04 2.99 3.15 2jibB1 LYS 291 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.87 2jibB1 GLY 292 H 0.13 0.15 0.11 -0.55 8.43 8.28 2jibB1 GLY 292 HA2 0.10 0.07 0.32 -0.51 4.01 4.00 2jibB1 GLY 292 HA3 0.14 0.16 0.72 -0.51 4.01 4.52 2jibB1 LYS 293 H 0.08 0.19 0.16 -0.55 8.42 8.29 2jibB1 LYS 293 HA 0.06 0.09 0.34 -0.75 4.32 4.05 2jibB1 LYS 293 HB2 0.02 0.06 0.08 -0.04 1.87 2.00 2jibB1 LYS 293 HB3 0.04 0.02 0.11 -0.04 1.79 1.91 2jibB1 LYS 293 HG2 0.04 -0.02 0.08 -0.04 1.46 1.51 2jibB1 LYS 293 HG3 0.01 0.04 -0.15 -0.04 1.46 1.33 2jibB1 LYS 293 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2jibB1 LYS 293 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2jibB1 LYS 293 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2jibB1 LYS 293 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2jibB1 THR 294 H 0.06 0.11 -0.28 -0.55 8.28 7.62 2jibB1 THR 294 HA -0.13 0.09 0.42 -0.75 4.39 4.01 2jibB1 THR 294 HB -0.34 0.03 -0.01 -0.04 4.32 3.96 2jibB1 THR 294 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 2jibB1 TRP 295 H 0.22 0.19 -0.59 -0.55 7.97 7.24 2jibB1 TRP 295 HA 0.01 0.33 0.56 -0.75 4.62 4.76 2jibB1 TRP 295 HB2 0.04 -0.07 -0.16 -0.04 3.23 3.00 2jibB1 TRP 295 HB3 0.02 0.13 0.09 -0.04 3.23 3.43 2jibB1 TRP 295 HD1 0.05 0.04 -0.45 -0.04 7.22 6.83 2jibB1 TRP 295 HE1 0.03 0.51 -0.04 -0.04 10.20 10.65 2jibB1 TRP 295 HE3 0.01 0.19 -0.02 -0.04 7.59 7.73 2jibB1 TRP 295 HZ2 0.04 -0.09 -0.07 -0.04 7.44 7.28 2jibB1 TRP 295 HZ3 0.08 -0.00 -0.09 -0.04 7.13 7.08 2jibB1 TRP 295 HH2 0.14 -0.09 -0.12 -0.04 7.19 7.08 2jibB1 GLY 296 H 0.06 0.30 -0.28 -0.55 8.43 7.96 2jibB1 GLY 296 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 2jibB1 GLY 296 HA3 0.04 0.30 0.46 -0.51 4.01 4.30 2jibB1 ASP 297 H 0.13 0.34 -0.21 -0.55 8.40 8.11 2jibB1 ASP 297 HA 0.09 -0.12 0.20 -0.75 4.63 4.04 2jibB1 ASP 297 HB2 0.04 0.22 -0.03 -0.04 2.71 2.89 2jibB1 ASP 297 HB3 0.04 -0.04 0.16 -0.04 2.70 2.82 2jibB1 GLU 298 H 0.11 0.33 -0.21 -0.55 8.60 8.28 2jibB1 GLU 298 HA 0.02 0.02 0.64 -0.75 4.29 4.21 2jibB1 GLU 298 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 2jibB1 GLU 298 HB3 0.01 0.08 -0.26 -0.04 1.99 1.79 2jibB1 GLU 298 HG2 0.05 0.21 -0.10 -0.04 2.34 2.46 2jibB1 GLU 298 HG3 -0.00 -0.03 -0.39 -0.04 2.34 1.88 2jibB1 LEU 299 H -0.02 0.09 0.12 -0.55 8.37 8.02 2jibB1 LEU 299 HA -0.06 0.12 0.79 -0.75 4.35 4.46 2jibB1 LEU 299 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 2jibB1 LEU 299 HB3 -0.03 -0.06 0.21 -0.04 1.64 1.72 2jibB1 LEU 299 HG -0.05 0.23 -0.10 -0.04 1.64 1.68 2jibB1 LEU 299 HD13 0.04 0.02 0.13 -0.04 0.93 1.07 2jibB1 LEU 299 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.85 2jibB1 LYS 300 H -0.31 0.16 0.17 -0.55 8.42 7.88 2jibB1 LYS 300 HA -0.20 0.16 0.57 -0.75 4.32 4.09 2jibB1 LYS 300 HB2 -1.31 -0.15 -0.09 -0.04 1.87 0.28 2jibB1 LYS 300 HB3 -0.39 0.12 -0.07 -0.04 1.79 1.40 2jibB1 LYS 300 HG2 -0.19 0.01 0.06 -0.04 1.46 1.30 2jibB1 LYS 300 HG3 0.07 -0.06 -0.09 -0.04 1.46 1.34 2jibB1 LYS 300 HD2 -0.05 0.09 -0.12 -0.04 1.69 1.57 2jibB1 LYS 300 HD3 -0.03 -0.10 -0.21 -0.04 1.68 1.30 2jibB1 LYS 300 HE2 0.41 -0.07 0.04 -0.04 2.99 3.33 2jibB1 LYS 300 HE3 0.25 -0.02 -0.09 -0.04 2.99 3.09 2jibB1 LYS 301 H -0.21 0.56 0.24 -0.55 8.42 8.46 2jibB1 LYS 301 HA -0.12 0.08 0.82 -0.75 4.32 4.36 2jibB1 LYS 301 HB2 -0.10 -0.03 0.17 -0.04 1.87 1.86 2jibB1 LYS 301 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.70 2jibB1 LYS 301 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.35 2jibB1 LYS 301 HG3 -0.10 0.08 0.05 -0.04 1.46 1.44 2jibB1 LYS 301 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 2jibB1 LYS 301 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 2jibB1 LYS 301 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2jibB1 LYS 301 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 2jibB1 TYR 302 H -0.03 0.27 0.09 -0.55 8.29 8.07 2jibB1 TYR 302 HA -0.05 0.23 0.82 -0.75 4.56 4.82 2jibB1 TYR 302 HB2 -0.09 -0.06 0.20 -0.04 3.06 3.07 2jibB1 TYR 302 HB3 -0.08 -0.01 -0.06 -0.04 2.98 2.79 2jibB1 TYR 302 HD2 -0.14 0.14 0.02 -0.04 7.15 7.14 2jibB1 TYR 302 HE2 -0.51 0.03 0.00 -0.04 6.85 6.33 2jibB1 VAL 303 H 0.09 0.46 0.27 -0.55 8.24 8.51 2jibB1 VAL 303 HA 0.04 0.15 0.84 -0.75 4.13 4.41 2jibB1 VAL 303 HB 0.05 -0.07 0.11 -0.04 2.12 2.17 2jibB1 VAL 303 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 2jibB1 VAL 303 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2jibB1 GLN 304 H 0.02 0.51 0.17 -0.55 8.47 8.63 2jibB1 GLN 304 HA 0.02 0.30 1.09 -0.75 4.36 5.02 2jibB1 GLN 304 HB2 -0.03 0.01 -0.16 -0.04 2.15 1.93 2jibB1 GLN 304 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.93 2jibB1 GLN 304 HG2 -0.02 -0.04 -0.36 -0.04 2.40 1.94 2jibB1 GLN 304 HG3 -0.02 0.07 0.00 -0.04 2.39 2.41 2jibB1 GLN 304 HE21 -0.08 -0.15 -0.02 -0.04 6.97 6.67 2jibB1 GLN 304 HE22 -0.05 0.10 -0.09 -0.04 7.69 7.61 2jibB1 ILE 305 H 0.02 0.70 0.35 -0.55 8.25 8.77 2jibB1 ILE 305 HA 0.01 0.41 1.06 -0.75 4.18 4.91 2jibB1 ILE 305 HB 0.02 -0.10 0.24 -0.04 1.89 2.01 2jibB1 ILE 305 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2jibB1 ILE 305 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.01 2jibB1 ILE 305 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2jibB1 ILE 305 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2jibB1 ASP 306 H 0.01 0.63 0.29 -0.55 8.40 8.78 2jibB1 ASP 306 HA 0.01 0.02 0.66 -0.75 4.63 4.57 2jibB1 ASP 306 HB2 -0.01 0.00 -0.39 -0.04 2.71 2.27 2jibB1 ASP 306 HB3 -0.01 0.12 -0.11 -0.04 2.70 2.66 2jibB1 ILE 307 H 0.01 0.14 0.16 -0.55 8.25 8.01 2jibB1 ILE 307 HA 0.01 0.03 0.42 -0.75 4.18 3.90 2jibB1 ILE 307 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 2jibB1 ILE 307 HG12 0.02 -0.02 -0.17 -0.04 1.49 1.28 2jibB1 ILE 307 HG13 0.02 -0.09 -0.05 -0.04 1.21 1.05 2jibB1 ILE 307 HG23 0.01 0.06 -0.28 -0.04 0.93 0.68 2jibB1 ILE 307 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 2jibB1 GLN 308 H -0.00 0.04 -0.19 -0.55 8.47 7.77 2jibB1 GLN 308 HA -0.00 0.12 0.59 -0.75 4.36 4.31 2jibB1 GLN 308 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 2jibB1 GLN 308 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 2jibB1 GLN 308 HG2 -0.02 0.10 -0.05 -0.04 2.40 2.38 2jibB1 GLN 308 HG3 -0.01 -0.24 -0.20 -0.04 2.39 1.90 2jibB1 GLN 308 HE21 -0.01 0.08 0.00 -0.04 6.97 7.01 2jibB1 GLN 308 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2jibB1 ALA 309 H -0.00 0.23 0.18 -0.55 8.40 8.26 2jibB1 ALA 309 HA -0.00 0.10 0.24 -0.75 4.34 3.92 2jibB1 ALA 309 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2jibB1 ASN 310 H -0.01 0.07 -0.13 -0.55 8.53 7.91 2jibB1 ASN 310 HA -0.01 0.22 0.44 -0.75 4.76 4.66 2jibB1 ASN 310 HB2 -0.01 0.07 0.09 -0.04 2.88 2.99 2jibB1 ASN 310 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 2jibB1 ASN 310 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2jibB1 ASN 310 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2jibB1 GLU 311 H -0.02 0.16 -0.55 -0.55 8.60 7.64 2jibB1 GLU 311 HA -0.02 0.10 0.63 -0.75 4.29 4.24 2jibB1 GLU 311 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 2jibB1 GLU 311 HB3 -0.02 0.15 -0.02 -0.04 1.99 2.05 2jibB1 GLU 311 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.17 2jibB1 GLU 311 HG3 -0.04 -0.04 -0.13 -0.04 2.34 2.08 2jibB1 MET 312 H -0.02 0.35 -0.18 -0.55 8.47 8.07 2jibB1 MET 312 HA -0.04 -0.05 0.40 -0.75 4.52 4.08 2jibB1 MET 312 HB2 -0.02 0.10 0.09 -0.04 2.15 2.28 2jibB1 MET 312 HB3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2jibB1 MET 312 HG2 -0.02 0.10 0.08 -0.04 2.63 2.76 2jibB1 MET 312 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 2jibB1 MET 312 HE3 -0.01 -0.02 -0.24 -0.04 2.10 1.80 2jibB1 ASP 313 H -0.05 0.09 0.20 -0.55 8.40 8.09 2jibB1 ASP 313 HA -0.04 0.23 0.27 -0.75 4.63 4.33 2jibB1 ASP 313 HB2 -0.02 0.20 -0.09 -0.04 2.71 2.76 2jibB1 ASP 313 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.73 2jibB1 SER 314 H -0.04 0.30 -0.38 -0.55 8.46 7.79 2jibB1 SER 314 HA -0.02 0.12 0.40 -0.75 4.49 4.23 2jibB1 SER 314 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.88 2jibB1 SER 314 HB3 -0.02 0.15 0.07 -0.04 3.93 4.09 2jibB1 ASN 315 H -0.06 -0.07 -0.27 -0.55 8.53 7.59 2jibB1 ASN 315 HA -0.02 0.18 0.86 -0.75 4.76 5.02 2jibB1 ASN 315 HB2 -0.07 -0.17 0.00 -0.04 2.88 2.61 2jibB1 ASN 315 HB3 -0.02 0.28 -0.04 -0.04 2.79 2.97 2jibB1 ASN 315 HD21 0.11 -0.08 -0.19 -0.04 7.03 6.82 2jibB1 ASN 315 HD22 0.01 -0.13 -0.31 -0.04 7.74 7.26 2jibB1 GLN 316 H -0.12 0.03 0.11 -0.55 8.47 7.94 2jibB1 GLN 316 HA -0.04 0.22 0.69 -0.75 4.36 4.48 2jibB1 GLN 316 HB2 -0.18 -0.11 0.02 -0.04 2.15 1.84 2jibB1 GLN 316 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2jibB1 GLN 316 HG2 -0.07 0.10 -0.34 -0.04 2.40 2.04 2jibB1 GLN 316 HG3 -0.11 0.04 0.01 -0.04 2.39 2.29 2jibB1 GLN 316 HE21 -0.00 -0.13 -0.06 -0.04 6.97 6.74 2jibB1 GLN 316 HE22 -0.04 0.18 -0.33 -0.04 7.69 7.46 2jibB1 PRO 317 HA -0.01 -0.01 0.55 -0.51 4.44 4.46 2jibB1 PRO 317 HB2 0.01 0.04 0.06 -0.04 2.28 2.34 2jibB1 PRO 317 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2jibB1 PRO 317 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 2jibB1 PRO 317 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2jibB1 PRO 317 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 2jibB1 PRO 317 HD3 -0.01 0.17 0.16 -0.04 3.65 3.92 2jibB1 ILE 318 H -0.01 0.12 0.22 -0.55 8.25 8.03 2jibB1 ILE 318 HA 0.07 0.13 0.84 -0.75 4.18 4.46 2jibB1 ILE 318 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 2jibB1 ILE 318 HG12 -0.06 0.05 0.12 -0.04 1.49 1.56 2jibB1 ILE 318 HG13 -0.06 -0.07 0.08 -0.04 1.21 1.11 2jibB1 ILE 318 HG23 0.02 -0.00 -0.29 -0.04 0.93 0.61 2jibB1 ILE 318 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.61 2jibB1 ALA 319 H 0.05 0.22 0.22 -0.55 8.40 8.35 2jibB1 ALA 319 HA 0.00 0.05 0.37 -0.75 4.34 4.02 2jibB1 ALA 319 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2jibB1 ALA 320 H 0.02 0.45 0.04 -0.55 8.40 8.37 2jibB1 ALA 320 HA 0.01 0.24 0.82 -0.75 4.34 4.66 2jibB1 ALA 320 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 2jibB1 PRO 321 HA 0.00 0.07 0.71 -0.51 4.44 4.72 2jibB1 PRO 321 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2jibB1 PRO 321 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.03 2jibB1 PRO 321 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.08 2jibB1 PRO 321 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2jibB1 PRO 321 HD2 0.00 0.13 0.07 -0.04 3.68 3.85 2jibB1 PRO 321 HD3 0.00 0.34 -0.37 -0.04 3.65 3.58 2jibB1 VAL 322 H 0.01 0.81 0.35 -0.55 8.24 8.85 2jibB1 VAL 322 HA 0.01 0.07 0.84 -0.75 4.13 4.29 2jibB1 VAL 322 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 2jibB1 VAL 322 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.71 2jibB1 VAL 322 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 2jibB1 VAL 323 H 0.00 0.14 0.05 -0.55 8.24 7.88 2jibB1 VAL 323 HA 0.00 0.36 0.83 -0.75 4.13 4.57 2jibB1 VAL 323 HB 0.00 -0.07 0.12 -0.04 2.12 2.13 2jibB1 VAL 323 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 2jibB1 VAL 323 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2jibB1 GLY 324 H 0.01 0.53 0.09 -0.55 8.43 8.51 2jibB1 GLY 324 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2jibB1 GLY 324 HA3 0.01 0.14 0.37 -0.51 4.01 4.02 2jibB1 ASP 325 H 0.02 0.33 0.30 -0.55 8.40 8.50 2jibB1 ASP 325 HA 0.03 0.14 0.72 -0.75 4.63 4.77 2jibB1 ASP 325 HB2 0.04 0.15 0.16 -0.04 2.71 3.01 2jibB1 ASP 325 HB3 0.03 0.12 0.22 -0.04 2.70 3.02 2jibB1 ILE 326 H 0.04 0.27 0.14 -0.55 8.25 8.15 2jibB1 ILE 326 HA 0.02 0.04 0.11 -0.75 4.18 3.59 2jibB1 ILE 326 HB 0.04 0.11 0.12 -0.04 1.89 2.11 2jibB1 ILE 326 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 2jibB1 ILE 326 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.12 2jibB1 ILE 326 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2jibB1 ILE 326 HD13 0.05 0.01 -0.15 -0.04 0.88 0.76 2jibB1 LYS 327 H 0.01 0.18 -0.16 -0.55 8.42 7.90 2jibB1 LYS 327 HA -0.00 0.06 0.40 -0.75 4.32 4.02 2jibB1 LYS 327 HB2 -0.01 0.16 0.06 -0.04 1.87 2.04 2jibB1 LYS 327 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2jibB1 LYS 327 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.29 2jibB1 LYS 327 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.44 2jibB1 LYS 327 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2jibB1 LYS 327 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2jibB1 LYS 327 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 2jibB1 LYS 327 HE3 -0.03 0.16 0.04 -0.04 2.99 3.12 2jibB1 SER 328 H 0.01 0.13 -0.21 -0.55 8.46 7.84 2jibB1 SER 328 HA 0.00 0.06 0.36 -0.75 4.49 4.16 2jibB1 SER 328 HB2 0.01 0.18 0.12 -0.04 3.95 4.22 2jibB1 SER 328 HB3 0.01 -0.01 -0.05 -0.04 3.93 3.83 2jibB1 ALA 329 H 0.01 0.53 -0.14 -0.55 8.40 8.24 2jibB1 ALA 329 HA 0.01 0.03 0.33 -0.75 4.34 3.95 2jibB1 ALA 329 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 2jibB1 VAL 330 H 0.00 0.70 -0.12 -0.55 8.24 8.27 2jibB1 VAL 330 HA 0.00 -0.00 0.31 -0.75 4.13 3.68 2jibB1 VAL 330 HB -0.00 0.09 0.07 -0.04 2.12 2.23 2jibB1 VAL 330 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 2jibB1 VAL 330 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2jibB1 SER 331 H -0.00 0.56 -0.20 -0.55 8.46 8.27 2jibB1 SER 331 HA -0.00 -0.01 0.42 -0.75 4.49 4.15 2jibB1 SER 331 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2jibB1 SER 331 HB3 -0.00 0.13 0.14 -0.04 3.93 4.16 2jibB1 LEU 332 H 0.00 0.46 -0.23 -0.55 8.37 8.05 2jibB1 LEU 332 HA 0.00 0.03 0.49 -0.75 4.35 4.12 2jibB1 LEU 332 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 2jibB1 LEU 332 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.51 2jibB1 LEU 332 HG 0.00 0.07 0.03 -0.04 1.64 1.70 2jibB1 LEU 332 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2jibB1 LEU 332 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2jibB1 LEU 333 H 0.00 0.57 -0.05 -0.55 8.37 8.34 2jibB1 LEU 333 HA 0.01 0.01 0.35 -0.75 4.35 3.97 2jibB1 LEU 333 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 2jibB1 LEU 333 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 2jibB1 LEU 333 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 2jibB1 LEU 333 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2jibB1 LEU 333 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2jibB1 ARG 334 H 0.00 0.55 -0.21 -0.55 8.46 8.25 2jibB1 ARG 334 HA 0.00 0.06 0.40 -0.75 4.34 4.05 2jibB1 ARG 334 HB2 -0.00 0.14 0.13 -0.04 1.90 2.13 2jibB1 ARG 334 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.65 2jibB1 ARG 334 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 2jibB1 ARG 334 HG3 -0.00 0.06 0.02 -0.04 1.67 1.71 2jibB1 ARG 334 HD2 -0.01 0.10 -0.04 -0.04 3.22 3.22 2jibB1 ARG 334 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2jibB1 LYS 335 H 0.00 0.39 -0.13 -0.55 8.42 8.13 2jibB1 LYS 335 HA 0.00 0.01 0.44 -0.75 4.32 4.03 2jibB1 LYS 335 HB2 0.00 0.10 0.13 -0.04 1.87 2.06 2jibB1 LYS 335 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2jibB1 LYS 335 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 2jibB1 LYS 335 HG3 0.00 0.20 0.14 -0.04 1.46 1.76 2jibB1 LYS 335 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2jibB1 LYS 335 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 2jibB1 LYS 335 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2jibB1 LYS 335 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 2jibB1 ALA 336 H 0.00 0.42 -0.34 -0.55 8.40 7.94 2jibB1 ALA 336 HA 0.00 0.00 0.48 -0.75 4.34 4.07 2jibB1 ALA 336 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2jibB1 LEU 337 H 0.01 0.35 -0.28 -0.55 8.37 7.89 2jibB1 LEU 337 HA 0.01 0.12 0.71 -0.75 4.35 4.44 2jibB1 LEU 337 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2jibB1 LEU 337 HB3 0.01 -0.02 0.07 -0.04 1.64 1.67 2jibB1 LEU 337 HG 0.01 0.03 -0.07 -0.04 1.64 1.56 2jibB1 LEU 337 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.75 2jibB1 LEU 337 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2jibB1 LYS 338 H 0.01 0.18 -0.39 -0.55 8.42 7.66 2jibB1 LYS 338 HA 0.01 -0.05 0.28 -0.75 4.32 3.81 2jibB1 LYS 338 HB2 0.01 0.08 0.20 -0.04 1.87 2.11 2jibB1 LYS 338 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 2jibB1 LYS 338 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.35 2jibB1 LYS 338 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2jibB1 LYS 338 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2jibB1 LYS 338 HD3 0.00 0.09 -0.06 -0.04 1.68 1.67 2jibB1 LYS 338 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2jibB1 LYS 338 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2jibB1 GLY 339 H 0.01 0.11 0.17 -0.55 8.43 8.18 2jibB1 GLY 339 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 2jibB1 GLY 339 HA3 0.01 0.02 0.43 -0.51 4.01 3.96 2jibB1 ALA 340 H 0.01 0.51 -0.26 -0.55 8.40 8.11 2jibB1 ALA 340 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 2jibB1 ALA 340 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 2jibB1 PRO 341 HA 0.02 -0.04 0.54 -0.51 4.44 4.45 2jibB1 PRO 341 HB2 0.02 0.11 0.02 -0.04 2.28 2.39 2jibB1 PRO 341 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 2jibB1 PRO 341 HG2 0.01 0.00 0.11 -0.04 2.03 2.12 2jibB1 PRO 341 HG3 0.01 -0.03 0.12 -0.04 2.03 2.10 2jibB1 PRO 341 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 2jibB1 PRO 341 HD3 0.01 0.12 0.25 -0.04 3.65 3.98 2jibB1 LYS 342 H 0.03 -0.06 0.15 -0.55 8.42 7.98 2jibB1 LYS 342 HA 0.04 0.31 0.49 -0.75 4.32 4.41 2jibB1 LYS 342 HB2 0.04 -0.12 0.06 -0.04 1.87 1.81 2jibB1 LYS 342 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 2jibB1 LYS 342 HG2 0.04 0.27 -0.08 -0.04 1.46 1.64 2jibB1 LYS 342 HG3 0.03 -0.13 0.05 -0.04 1.46 1.37 2jibB1 LYS 342 HD2 0.04 -0.12 -0.00 -0.04 1.69 1.57 2jibB1 LYS 342 HD3 0.05 0.01 -0.12 -0.04 1.68 1.58 2jibB1 LYS 342 HE2 0.03 0.23 0.06 -0.04 2.99 3.27 2jibB1 LYS 342 HE3 0.03 -0.11 0.02 -0.04 2.99 2.88 2jibB1 ALA 343 H 0.08 0.34 0.23 -0.55 8.40 8.50 2jibB1 ALA 343 HA 0.08 0.08 0.32 -0.75 4.34 4.06 2jibB1 ALA 343 HB3 0.17 0.02 -0.05 -0.04 1.41 1.51 2jibB1 ASP 344 H 0.10 0.19 0.15 -0.55 8.40 8.30 2jibB1 ASP 344 HA 0.08 0.04 0.46 -0.75 4.63 4.45 2jibB1 ASP 344 HB2 0.06 0.19 0.28 -0.04 2.71 3.20 2jibB1 ASP 344 HB3 0.19 0.01 0.28 -0.04 2.70 3.14 2jibB1 ALA 345 H 0.08 0.16 0.25 -0.55 8.40 8.34 2jibB1 ALA 345 HA 0.07 0.18 0.43 -0.75 4.34 4.28 2jibB1 ALA 345 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2jibB1 GLU 346 H 0.11 0.11 -0.11 -0.55 8.60 8.16 2jibB1 GLU 346 HA 0.06 0.13 0.76 -0.75 4.29 4.49 2jibB1 GLU 346 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 2jibB1 GLU 346 HB3 0.07 -0.01 0.07 -0.04 1.99 2.07 2jibB1 GLU 346 HG2 0.11 -0.02 -0.03 -0.04 2.34 2.37 2jibB1 GLU 346 HG3 0.15 0.05 -0.24 -0.04 2.34 2.26 2jibB1 TRP 347 H 0.28 0.18 -0.27 -0.55 7.97 7.61 2jibB1 TRP 347 HA 0.06 0.11 0.78 -0.75 4.62 4.82 2jibB1 TRP 347 HB2 0.03 0.07 0.19 -0.04 3.23 3.48 2jibB1 TRP 347 HB3 0.03 0.15 0.23 -0.04 3.23 3.60 2jibB1 TRP 347 HD1 0.04 0.04 -0.01 -0.04 7.22 7.24 2jibB1 TRP 347 HE1 0.03 0.43 -0.09 -0.04 10.20 10.53 2jibB1 TRP 347 HE3 0.07 -0.04 0.04 -0.04 7.59 7.62 2jibB1 TRP 347 HZ2 -0.00 0.08 -0.11 -0.04 7.44 7.37 2jibB1 TRP 347 HZ3 -0.05 -0.02 -0.09 -0.04 7.13 6.93 2jibB1 TRP 347 HH2 -0.15 0.03 -0.15 -0.04 7.19 6.88 2jibB1 THR 348 H 0.17 0.60 0.06 -0.55 8.28 8.56 2jibB1 THR 348 HA -0.23 0.07 0.37 -0.75 4.39 3.85 2jibB1 THR 348 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2jibB1 THR 348 HG23 0.13 0.06 0.03 -0.04 1.22 1.40 2jibB1 GLY 349 H 0.00 0.41 -0.27 -0.55 8.43 8.02 2jibB1 GLY 349 HA2 -0.05 0.04 0.49 -0.51 4.01 3.98 2jibB1 GLY 349 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 2jibB1 ALA 350 H -0.06 0.29 -0.44 -0.55 8.40 7.64 2jibB1 ALA 350 HA -0.09 -0.02 0.39 -0.75 4.34 3.86 2jibB1 ALA 350 HB3 -0.02 0.06 0.14 -0.04 1.41 1.54 2jibB1 LEU 351 H -0.36 0.56 -0.20 -0.55 8.37 7.82 2jibB1 LEU 351 HA -0.27 -0.01 0.46 -0.75 4.35 3.77 2jibB1 LEU 351 HB2 -0.38 0.15 0.08 -0.04 1.64 1.45 2jibB1 LEU 351 HB3 -0.29 -0.06 -0.01 -0.04 1.64 1.25 2jibB1 LEU 351 HG -1.34 0.20 -0.00 -0.04 1.64 0.46 2jibB1 LEU 351 HD13 -0.56 0.00 -0.05 -0.04 0.93 0.29 2jibB1 LEU 351 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 2jibB1 LYS 352 H -0.16 0.49 -0.18 -0.55 8.42 8.02 2jibB1 LYS 352 HA -0.10 0.07 0.48 -0.75 4.32 4.02 2jibB1 LYS 352 HB2 -0.08 0.15 0.16 -0.04 1.87 2.05 2jibB1 LYS 352 HB3 -0.08 0.06 0.21 -0.04 1.79 1.95 2jibB1 LYS 352 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 2jibB1 LYS 352 HG3 -0.06 -0.09 -0.19 -0.04 1.46 1.09 2jibB1 LYS 352 HD2 -0.06 -0.10 0.11 -0.04 1.69 1.60 2jibB1 LYS 352 HD3 -0.05 0.24 0.10 -0.04 1.68 1.93 2jibB1 LYS 352 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 2jibB1 LYS 352 HE3 -0.04 -0.09 -0.00 -0.04 2.99 2.82 2jibB1 ALA 353 H -0.11 0.62 -0.09 -0.55 8.40 8.28 2jibB1 ALA 353 HA -0.08 -0.01 0.49 -0.75 4.34 3.99 2jibB1 ALA 353 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2jibB1 LYS 354 H -0.18 0.44 -0.25 -0.55 8.42 7.88 2jibB1 LYS 354 HA -0.15 -0.01 0.54 -0.75 4.32 3.94 2jibB1 LYS 354 HB2 -0.24 0.16 0.21 -0.04 1.87 1.96 2jibB1 LYS 354 HB3 -0.18 -0.04 -0.03 -0.04 1.79 1.49 2jibB1 LYS 354 HG2 -0.43 -0.07 0.03 -0.04 1.46 0.94 2jibB1 LYS 354 HG3 -0.29 -0.06 0.05 -0.04 1.46 1.12 2jibB1 LYS 354 HD2 -0.36 0.03 0.04 -0.04 1.69 1.36 2jibB1 LYS 354 HD3 -0.54 0.07 -0.05 -0.04 1.68 1.12 2jibB1 LYS 354 HE2 -0.86 0.01 -0.03 -0.04 2.99 2.06 2jibB1 LYS 354 HE3 -2.38 -0.03 -0.04 -0.04 2.99 0.50 2jibB1 VAL 355 H -0.13 0.68 -0.05 -0.55 8.24 8.19 2jibB1 VAL 355 HA -0.09 -0.01 0.34 -0.75 4.13 3.62 2jibB1 VAL 355 HB -0.09 0.13 0.23 -0.04 2.12 2.35 2jibB1 VAL 355 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 2jibB1 VAL 355 HG23 -0.12 0.08 -0.00 -0.04 0.95 0.87 2jibB1 ASP 356 H -0.08 0.81 0.00 -0.55 8.40 8.59 2jibB1 ASP 356 HA -0.05 0.01 0.44 -0.75 4.63 4.28 2jibB1 ASP 356 HB2 -0.06 0.09 0.18 -0.04 2.71 2.88 2jibB1 ASP 356 HB3 -0.04 -0.08 -0.01 -0.04 2.70 2.53 2jibB1 GLY 357 H -0.07 0.52 -0.22 -0.55 8.43 8.10 2jibB1 GLY 357 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.82 2jibB1 GLY 357 HA3 -0.06 0.09 0.33 -0.51 4.01 3.86 2jibB1 ASN 358 H -0.07 0.70 -0.04 -0.55 8.53 8.58 2jibB1 ASN 358 HA -0.04 -0.04 0.51 -0.75 4.76 4.43 2jibB1 ASN 358 HB2 -0.06 0.17 0.22 -0.04 2.88 3.16 2jibB1 ASN 358 HB3 -0.05 -0.11 0.12 -0.04 2.79 2.71 2jibB1 ASN 358 HD21 -0.08 -0.19 0.08 -0.04 7.03 6.79 2jibB1 ASN 358 HD22 -0.07 0.68 0.26 -0.04 7.74 8.57 2jibB1 LYS 359 H -0.04 0.61 -0.17 -0.55 8.42 8.27 2jibB1 LYS 359 HA -0.03 0.01 0.60 -0.75 4.32 4.16 2jibB1 LYS 359 HB2 -0.04 0.17 0.19 -0.04 1.87 2.15 2jibB1 LYS 359 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.67 2jibB1 LYS 359 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.39 2jibB1 LYS 359 HG3 -0.04 0.06 0.07 -0.04 1.46 1.50 2jibB1 LYS 359 HD2 -0.04 0.03 -0.10 -0.04 1.69 1.54 2jibB1 LYS 359 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 2jibB1 LYS 359 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2jibB1 LYS 359 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.81 2jibB1 ALA 360 H -0.03 0.67 0.00 -0.55 8.40 8.50 2jibB1 ALA 360 HA -0.02 0.00 0.53 -0.75 4.34 4.09 2jibB1 ALA 360 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2jibB1 LYS 361 H -0.03 0.39 -0.37 -0.55 8.42 7.86 2jibB1 LYS 361 HA -0.02 0.01 0.45 -0.75 4.32 4.02 2jibB1 LYS 361 HB2 -0.03 0.22 0.21 -0.04 1.87 2.23 2jibB1 LYS 361 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 2jibB1 LYS 361 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.36 2jibB1 LYS 361 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 2jibB1 LYS 361 HD2 -0.03 0.09 -0.02 -0.04 1.69 1.68 2jibB1 LYS 361 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 2jibB1 LYS 361 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2jibB1 LYS 361 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2jibB1 LEU 362 H -0.02 0.49 -0.08 -0.55 8.37 8.22 2jibB1 LEU 362 HA -0.00 -0.04 0.52 -0.75 4.35 4.07 2jibB1 LEU 362 HB2 -0.01 0.06 0.15 -0.04 1.64 1.79 2jibB1 LEU 362 HB3 -0.01 0.15 0.19 -0.04 1.64 1.93 2jibB1 LEU 362 HG 0.00 -0.02 -0.17 -0.04 1.64 1.40 2jibB1 LEU 362 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 2jibB1 LEU 362 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2jibB1 ALA 363 H -0.01 0.63 -0.14 -0.55 8.40 8.33 2jibB1 ALA 363 HA -0.00 0.00 0.42 -0.75 4.34 4.00 2jibB1 ALA 363 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2jibB1 GLY 364 H -0.01 0.36 -0.43 -0.55 8.43 7.81 2jibB1 GLY 364 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2jibB1 GLY 364 HA3 -0.00 0.09 0.28 -0.51 4.01 3.87 2jibB1 LYS 365 H 0.00 0.36 -0.19 -0.55 8.42 8.03 2jibB1 LYS 365 HA 0.01 0.04 0.55 -0.75 4.32 4.16 2jibB1 LYS 365 HB2 0.01 0.19 0.15 -0.04 1.87 2.17 2jibB1 LYS 365 HB3 0.02 -0.17 0.02 -0.04 1.79 1.61 2jibB1 LYS 365 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 2jibB1 LYS 365 HG3 0.00 0.15 0.07 -0.04 1.46 1.63 2jibB1 LYS 365 HD2 0.00 0.07 -0.00 -0.04 1.69 1.72 2jibB1 LYS 365 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 2jibB1 LYS 365 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2jibB1 LYS 365 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2jibB1 MET 366 H 0.01 0.47 -0.20 -0.55 8.47 8.20 2jibB1 MET 366 HA 0.01 -0.13 0.03 -0.75 4.52 3.68 2jibB1 MET 366 HB2 0.01 0.14 0.10 -0.04 2.15 2.35 2jibB1 MET 366 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 2jibB1 MET 366 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.55 2jibB1 MET 366 HG3 0.01 0.23 -0.01 -0.04 2.56 2.76 2jibB1 MET 366 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 2jibB1 THR 367 H 0.00 0.32 -0.34 -0.55 8.28 7.72 2jibB1 THR 367 HA 0.00 0.09 0.64 -0.75 4.39 4.37 2jibB1 THR 367 HB 0.00 -0.08 0.08 -0.04 4.32 4.28 2jibB1 THR 367 HG23 0.00 0.07 -0.00 -0.04 1.22 1.25 2jibB1 ALA 368 H 0.00 0.20 -0.37 -0.55 8.40 7.68 2jibB1 ALA 368 HA 0.00 0.01 0.44 -0.75 4.34 4.03 2jibB1 ALA 368 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2jibB1 GLU 369 H -0.00 0.09 0.20 -0.55 8.60 8.35 2jibB1 GLU 369 HA -0.00 0.10 0.65 -0.75 4.29 4.29 2jibB1 GLU 369 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 2jibB1 GLU 369 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 2jibB1 GLU 369 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 2jibB1 GLU 369 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 2jibB1 THR 370 H -0.01 0.17 0.22 -0.55 8.28 8.12 2jibB1 THR 370 HA -0.00 0.20 0.81 -0.75 4.39 4.64 2jibB1 THR 370 HB -0.01 0.26 0.12 -0.04 4.32 4.65 2jibB1 THR 370 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 2jibB1 PRO 371 HA -0.00 0.04 0.48 -0.51 4.44 4.45 2jibB1 PRO 371 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 2jibB1 PRO 371 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2jibB1 PRO 371 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 2jibB1 PRO 371 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2jibB1 PRO 371 HD2 -0.01 0.15 0.21 -0.04 3.68 4.00 2jibB1 PRO 371 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 2jibB1 SER 372 H -0.01 0.10 0.17 -0.55 8.46 8.18 2jibB1 SER 372 HA -0.01 0.13 0.58 -0.75 4.49 4.44 2jibB1 SER 372 HB2 -0.00 0.01 0.14 -0.04 3.95 4.06 2jibB1 SER 372 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 2jibB1 GLY 373 H -0.01 0.73 0.44 -0.55 8.43 9.04 2jibB1 GLY 373 HA2 -0.02 -0.03 0.45 -0.51 4.01 3.90 2jibB1 GLY 373 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 2jibB1 MET 374 H -0.02 0.44 -0.34 -0.55 8.47 8.00 2jibB1 MET 374 HA -0.03 0.00 0.58 -0.75 4.52 4.32 2jibB1 MET 374 HB2 -0.01 0.00 0.00 -0.04 2.15 2.10 2jibB1 MET 374 HB3 -0.01 0.00 0.13 -0.04 2.03 2.10 2jibB1 MET 374 HG2 -0.01 0.13 -0.50 -0.04 2.63 2.20 2jibB1 MET 374 HG3 -0.01 0.00 -0.09 -0.04 2.56 2.42 2jibB1 MET 374 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2jibB1 MET 375 H -0.05 0.47 0.03 -0.55 8.47 8.38 2jibB1 MET 375 HA -0.04 0.09 0.54 -0.75 4.52 4.36 2jibB1 MET 375 HB2 -0.08 0.12 -0.02 -0.04 2.15 2.13 2jibB1 MET 375 HB3 -0.07 0.01 0.01 -0.04 2.03 1.94 2jibB1 MET 375 HG2 -0.03 0.01 -0.03 -0.04 2.63 2.54 2jibB1 MET 375 HG3 -0.04 0.10 -0.11 -0.04 2.56 2.47 2jibB1 MET 375 HE3 -0.04 -0.01 -0.27 -0.04 2.10 1.74 2jibB1 ASN 376 H -0.04 0.13 0.18 -0.55 8.53 8.25 2jibB1 ASN 376 HA -0.11 0.19 0.84 -0.75 4.76 4.92 2jibB1 ASN 376 HB2 0.05 -0.03 0.20 -0.04 2.88 3.06 2jibB1 ASN 376 HB3 0.00 0.15 0.08 -0.04 2.79 2.98 2jibB1 ASN 376 HD21 0.01 0.17 0.01 -0.04 7.03 7.19 2jibB1 ASN 376 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 2jibB1 TYR 377 H 0.16 0.23 0.10 -0.55 8.29 8.22 2jibB1 TYR 377 HA 0.01 0.09 0.34 -0.75 4.56 4.24 2jibB1 TYR 377 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 2jibB1 TYR 377 HB3 0.01 0.06 -0.03 -0.04 2.98 2.97 2jibB1 TYR 377 HD2 0.01 0.08 -0.10 -0.04 7.15 7.10 2jibB1 TYR 377 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.70 2jibB1 SER 378 H 0.09 0.06 -0.17 -0.55 8.46 7.89 2jibB1 SER 378 HA 0.06 0.15 0.41 -0.75 4.49 4.36 2jibB1 SER 378 HB2 0.03 -0.00 -0.01 -0.04 3.95 3.93 2jibB1 SER 378 HB3 0.03 0.10 -0.43 -0.04 3.93 3.59 2jibB1 ASN 379 H 0.01 0.01 -0.10 -0.55 8.53 7.91 2jibB1 ASN 379 HA 0.01 0.34 0.60 -0.75 4.76 4.95 2jibB1 ASN 379 HB2 -0.00 0.07 0.10 -0.04 2.88 3.00 2jibB1 ASN 379 HB3 0.00 0.20 0.07 -0.04 2.79 3.02 2jibB1 ASN 379 HD21 -0.02 -0.14 0.07 -0.04 7.03 6.90 2jibB1 ASN 379 HD22 -0.01 0.32 0.08 -0.04 7.74 8.09 2jibB1 SER 380 H -0.02 0.28 -0.18 -0.55 8.46 7.99 2jibB1 SER 380 HA -0.03 0.03 0.45 -0.75 4.49 4.20 2jibB1 SER 380 HB2 -0.05 -0.03 -0.10 -0.04 3.95 3.72 2jibB1 SER 380 HB3 -0.07 -0.03 -0.04 -0.04 3.93 3.75 2jibB1 LEU 381 H 0.03 0.37 -0.25 -0.55 8.37 7.97 2jibB1 LEU 381 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2jibB1 LEU 381 HB2 0.07 0.25 0.08 -0.04 1.64 2.00 2jibB1 LEU 381 HB3 0.05 -0.01 0.00 -0.04 1.64 1.64 2jibB1 LEU 381 HG 0.08 -0.11 -0.02 -0.04 1.64 1.55 2jibB1 LEU 381 HD13 0.17 0.00 -0.16 -0.04 0.93 0.90 2jibB1 LEU 381 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2jibB1 GLY 382 H 0.02 0.43 -0.34 -0.55 8.43 7.99 2jibB1 GLY 382 HA2 0.02 0.03 0.49 -0.51 4.01 4.05 2jibB1 GLY 382 HA3 0.02 0.15 0.31 -0.51 4.01 3.97 2jibB1 VAL 383 H 0.01 0.38 -0.42 -0.55 8.24 7.67 2jibB1 VAL 383 HA 0.03 0.08 0.57 -0.75 4.13 4.06 2jibB1 VAL 383 HB -0.01 0.19 0.14 -0.04 2.12 2.40 2jibB1 VAL 383 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.68 2jibB1 VAL 383 HG23 -0.00 0.05 0.09 -0.04 0.95 1.05 2jibB1 VAL 384 H 0.02 0.17 -0.12 -0.55 8.24 7.76 2jibB1 VAL 384 HA 0.06 0.06 0.40 -0.75 4.13 3.90 2jibB1 VAL 384 HB 0.03 0.09 0.07 -0.04 2.12 2.28 2jibB1 VAL 384 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 2jibB1 VAL 384 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 2jibB1 ARG 385 H 0.05 0.56 -0.18 -0.55 8.46 8.33 2jibB1 ARG 385 HA 0.05 0.01 0.38 -0.75 4.34 4.03 2jibB1 ARG 385 HB2 0.03 0.03 -0.06 -0.04 1.90 1.86 2jibB1 ARG 385 HB3 0.03 0.06 0.15 -0.04 1.80 2.00 2jibB1 ARG 385 HG2 0.02 -0.01 -0.32 -0.04 1.67 1.32 2jibB1 ARG 385 HG3 0.02 -0.06 0.04 -0.04 1.67 1.63 2jibB1 ARG 385 HD2 0.02 0.08 0.04 -0.04 3.22 3.32 2jibB1 ARG 385 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 2jibB1 ASP 386 H 0.05 0.43 -0.19 -0.55 8.40 8.14 2jibB1 ASP 386 HA 0.02 0.01 0.30 -0.75 4.63 4.21 2jibB1 ASP 386 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 2jibB1 ASP 386 HB3 0.04 -0.04 -0.03 -0.04 2.70 2.63 2jibB1 PHE 387 H 0.19 0.42 -0.31 -0.55 8.34 8.08 2jibB1 PHE 387 HA -0.00 0.01 0.45 -0.75 4.62 4.32 2jibB1 PHE 387 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.15 2jibB1 PHE 387 HB3 -0.01 0.06 0.08 -0.04 3.06 3.16 2jibB1 PHE 387 HD2 -0.01 0.01 -0.17 -0.04 7.28 7.08 2jibB1 PHE 387 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 2jibB1 PHE 387 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2jibB1 MET 388 H 0.15 0.62 -0.11 -0.55 8.47 8.58 2jibB1 MET 388 HA 0.01 0.16 0.32 -0.75 4.52 4.27 2jibB1 MET 388 HB2 0.07 0.07 0.10 -0.04 2.15 2.36 2jibB1 MET 388 HB3 0.05 0.02 -0.03 -0.04 2.03 2.03 2jibB1 MET 388 HG2 0.20 -0.02 -0.01 -0.04 2.63 2.76 2jibB1 MET 388 HG3 0.10 -0.10 -0.10 -0.04 2.56 2.42 2jibB1 MET 388 HE3 0.06 0.02 -0.04 -0.04 2.10 2.11 2jibB1 LEU 389 H 0.00 0.44 -0.19 -0.55 8.37 8.07 2jibB1 LEU 389 HA -0.01 0.01 0.47 -0.75 4.35 4.06 2jibB1 LEU 389 HB2 -0.01 0.12 0.07 -0.04 1.64 1.77 2jibB1 LEU 389 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.49 2jibB1 LEU 389 HG 0.01 0.12 -0.02 -0.04 1.64 1.71 2jibB1 LEU 389 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 2jibB1 LEU 389 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2jibB1 ALA 390 H -0.12 0.29 -0.36 -0.55 8.40 7.66 2jibB1 ALA 390 HA -0.09 0.04 0.62 -0.75 4.34 4.15 2jibB1 ALA 390 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 2jibB1 ASN 391 H -0.30 0.45 -0.10 -0.55 8.53 8.03 2jibB1 ASN 391 HA -0.16 0.14 0.81 -0.75 4.76 4.80 2jibB1 ASN 391 HB2 -0.65 0.01 0.07 -0.04 2.88 2.27 2jibB1 ASN 391 HB3 -0.17 -0.02 0.00 -0.04 2.79 2.56 2jibB1 ASN 391 HD21 -0.15 -0.05 -0.07 -0.04 7.03 6.72 2jibB1 ASN 391 HD22 -0.11 0.02 -0.05 -0.04 7.74 7.57 2jibB1 PRO 392 HA -0.00 0.16 0.50 -0.51 4.44 4.59 2jibB1 PRO 392 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.12 2jibB1 PRO 392 HB3 -0.00 -0.09 0.08 -0.04 2.02 1.97 2jibB1 PRO 392 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.93 2jibB1 PRO 392 HG3 -0.03 0.18 -0.06 -0.04 2.03 2.08 2jibB1 PRO 392 HD2 -0.05 -0.00 0.05 -0.04 3.68 3.64 2jibB1 PRO 392 HD3 -0.08 0.28 -0.58 -0.04 3.65 3.23 2jibB1 ASP 393 H -0.02 0.12 -0.21 -0.55 8.40 7.75 2jibB1 ASP 393 HA 0.01 0.10 0.40 -0.75 4.63 4.38 2jibB1 ASP 393 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 2jibB1 ASP 393 HB3 0.00 0.02 0.15 -0.04 2.70 2.83 2jibB1 ILE 394 H 0.03 0.63 -0.36 -0.55 8.25 8.00 2jibB1 ILE 394 HA 0.04 0.28 0.75 -0.75 4.18 4.50 2jibB1 ILE 394 HB 0.09 0.05 -0.14 -0.04 1.89 1.84 2jibB1 ILE 394 HG12 0.07 0.08 -0.14 -0.04 1.49 1.46 2jibB1 ILE 394 HG13 0.04 -0.13 -0.76 -0.04 1.21 0.31 2jibB1 ILE 394 HG23 0.10 0.03 -0.42 -0.04 0.93 0.59 2jibB1 ILE 394 HD13 0.17 0.00 -0.14 -0.04 0.88 0.87 2jibB1 SER 395 H 0.05 0.45 0.21 -0.55 8.46 8.62 2jibB1 SER 395 HA 0.05 0.10 0.64 -0.75 4.49 4.52 2jibB1 SER 395 HB2 0.04 -0.12 0.14 -0.04 3.95 3.97 2jibB1 SER 395 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 2jibB1 LEU 396 H 0.06 0.36 0.02 -0.55 8.37 8.26 2jibB1 LEU 396 HA 0.06 0.29 1.05 -0.75 4.35 5.00 2jibB1 LEU 396 HB2 0.06 0.09 -0.04 -0.04 1.64 1.71 2jibB1 LEU 396 HB3 0.06 -0.09 0.10 -0.04 1.64 1.67 2jibB1 LEU 396 HG 0.05 0.09 -0.19 -0.04 1.64 1.55 2jibB1 LEU 396 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2jibB1 LEU 396 HD23 0.05 -0.04 -0.15 -0.04 0.89 0.72 2jibB1 VAL 397 H 0.07 0.61 0.26 -0.55 8.24 8.63 2jibB1 VAL 397 HA 0.13 0.30 0.91 -0.75 4.13 4.72 2jibB1 VAL 397 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 2jibB1 VAL 397 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 2jibB1 VAL 397 HG23 0.14 0.03 -0.20 -0.04 0.95 0.88 2jibB1 ASN 398 H 0.08 0.56 0.28 -0.55 8.53 8.90 2jibB1 ASN 398 HA 0.04 0.24 0.89 -0.75 4.76 5.17 2jibB1 ASN 398 HB2 0.05 0.13 -0.41 -0.04 2.88 2.61 2jibB1 ASN 398 HB3 0.05 -0.04 -0.07 -0.04 2.79 2.68 2jibB1 ASN 398 HD21 0.04 0.17 -0.09 -0.04 7.03 7.11 2jibB1 ASN 398 HD22 0.04 0.39 0.28 -0.04 7.74 8.41 2jibB1 GLU 399 H 0.02 0.52 0.29 -0.55 8.60 8.89 2jibB1 GLU 399 HA -0.00 0.09 0.51 -0.75 4.29 4.14 2jibB1 GLU 399 HB2 -0.07 0.00 0.14 -0.04 2.09 2.12 2jibB1 GLU 399 HB3 -0.08 0.23 -0.03 -0.04 1.99 2.07 2jibB1 GLU 399 HG2 -0.03 0.09 -0.20 -0.04 2.34 2.16 2jibB1 GLU 399 HG3 -0.00 -0.12 -0.13 -0.04 2.34 2.04 2jibB1 GLY 400 H -0.00 0.40 0.22 -0.55 8.43 8.51 2jibB1 GLY 400 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2jibB1 GLY 400 HA3 0.05 -0.01 0.65 -0.51 4.01 4.19 2jibB1 ALA 401 H 0.08 0.02 0.19 -0.55 8.40 8.15 2jibB1 ALA 401 HA 0.07 0.36 0.84 -0.75 4.34 4.85 2jibB1 ALA 401 HB3 0.23 0.00 0.11 -0.04 1.41 1.72 2jibB1 ASN 402 H 0.02 0.16 0.22 -0.55 8.53 8.39 2jibB1 ASN 402 HA -0.21 0.12 0.55 -0.75 4.76 4.46 2jibB1 ASN 402 HB2 -0.33 -0.01 0.18 -0.04 2.88 2.68 2jibB1 ASN 402 HB3 -1.11 0.10 0.08 -0.04 2.79 1.81 2jibB1 ASN 402 HD21 0.03 0.68 0.27 -0.04 7.03 7.97 2jibB1 ASN 402 HD22 0.10 -0.23 0.27 -0.04 7.74 7.85 2jibB1 ALA 403 H 0.01 -0.07 -0.10 -0.55 8.40 7.69 2jibB1 ALA 403 HA 0.14 0.17 0.35 -0.75 4.34 4.24 2jibB1 ALA 403 HB3 0.11 0.01 -0.04 -0.04 1.41 1.45 2jibB1 LEU 404 H 0.00 -0.01 -0.78 -0.55 8.37 7.03 2jibB1 LEU 404 HA 0.02 0.20 0.44 -0.75 4.35 4.26 2jibB1 LEU 404 HB2 0.02 -0.21 -0.16 -0.04 1.64 1.25 2jibB1 LEU 404 HB3 0.02 0.16 -0.06 -0.04 1.64 1.72 2jibB1 LEU 404 HG 0.02 0.05 -0.27 -0.04 1.64 1.41 2jibB1 LEU 404 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2jibB1 LEU 404 HD23 0.05 -0.01 0.05 -0.04 0.89 0.95 2jibB1 ASP 405 H -0.03 0.49 0.01 -0.55 8.40 8.32 2jibB1 ASP 405 HA -0.01 0.10 0.32 -0.75 4.63 4.29 2jibB1 ASP 405 HB2 -0.07 -0.06 0.21 -0.04 2.71 2.74 2jibB1 ASP 405 HB3 -0.04 0.07 0.05 -0.04 2.70 2.73 2jibB1 ASN 406 H -0.09 0.38 -0.10 -0.55 8.53 8.17 2jibB1 ASN 406 HA -0.02 0.09 0.40 -0.75 4.76 4.48 2jibB1 ASN 406 HB2 -0.05 0.10 0.05 -0.04 2.88 2.94 2jibB1 ASN 406 HB3 0.04 0.03 -0.06 -0.04 2.79 2.76 2jibB1 ASN 406 HD21 -0.40 -0.08 0.06 -0.04 7.03 6.57 2jibB1 ASN 406 HD22 -0.69 0.20 0.07 -0.04 7.74 7.28 2jibB1 THR 407 H 0.02 0.16 -0.50 -0.55 8.28 7.41 2jibB1 THR 407 HA 0.04 0.03 0.51 -0.75 4.39 4.21 2jibB1 THR 407 HB 0.03 0.06 0.09 -0.04 4.32 4.46 2jibB1 THR 407 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 2jibB1 ARG 408 H 0.01 0.44 -0.18 -0.55 8.46 8.17 2jibB1 ARG 408 HA 0.02 0.13 0.45 -0.75 4.34 4.19 2jibB1 ARG 408 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 2jibB1 ARG 408 HB3 -0.00 0.08 0.10 -0.04 1.80 1.94 2jibB1 ARG 408 HG2 -0.00 0.07 -0.15 -0.04 1.67 1.55 2jibB1 ARG 408 HG3 0.01 0.06 0.05 -0.04 1.67 1.76 2jibB1 ARG 408 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2jibB1 ARG 408 HD3 -0.00 -0.11 0.02 -0.04 3.22 3.08 2jibB1 MET 409 H 0.00 0.18 -0.32 -0.55 8.47 7.79 2jibB1 MET 409 HA -0.01 0.08 0.41 -0.75 4.52 4.25 2jibB1 MET 409 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 2jibB1 MET 409 HB3 -0.00 0.01 0.12 -0.04 2.03 2.12 2jibB1 MET 409 HG2 -0.01 0.05 -0.28 -0.04 2.63 2.35 2jibB1 MET 409 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.51 2jibB1 MET 409 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.00 2jibB1 ILE 410 H 0.02 0.31 -0.16 -0.55 8.25 7.87 2jibB1 ILE 410 HA 0.01 0.08 0.37 -0.75 4.18 3.90 2jibB1 ILE 410 HB 0.03 0.01 0.08 -0.04 1.89 1.98 2jibB1 ILE 410 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.40 2jibB1 ILE 410 HG13 0.02 -0.01 0.00 -0.04 1.21 1.18 2jibB1 ILE 410 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 2jibB1 ILE 410 HD13 0.05 -0.04 -0.08 -0.04 0.88 0.76 2jibB1 VAL 411 H 0.03 0.46 -0.04 -0.55 8.24 8.14 2jibB1 VAL 411 HA 0.04 -0.00 0.40 -0.75 4.13 3.81 2jibB1 VAL 411 HB 0.04 0.12 0.12 -0.04 2.12 2.36 2jibB1 VAL 411 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 2jibB1 VAL 411 HG23 0.04 -0.06 -0.03 -0.04 0.95 0.86 2jibB1 ASP 412 H 0.03 0.17 0.18 -0.55 8.40 8.23 2jibB1 ASP 412 HA 0.03 0.06 0.41 -0.75 4.63 4.37 2jibB1 ASP 412 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 2jibB1 ASP 412 HB3 0.03 -0.08 -0.19 -0.04 2.70 2.42 2jibB1 MET 413 H 0.04 0.13 0.16 -0.55 8.47 8.26 2jibB1 MET 413 HA 0.04 0.22 0.83 -0.75 4.52 4.85 2jibB1 MET 413 HB2 0.05 -0.14 -0.24 -0.04 2.15 1.78 2jibB1 MET 413 HB3 0.05 0.15 -0.00 -0.04 2.03 2.19 2jibB1 MET 413 HG2 0.05 0.06 -0.02 -0.04 2.63 2.67 2jibB1 MET 413 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.53 2jibB1 MET 413 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 2jibB1 LEU 414 H 0.03 0.31 0.14 -0.55 8.37 8.30 2jibB1 LEU 414 HA 0.04 -0.12 0.87 -0.75 4.35 4.39 2jibB1 LEU 414 HB2 0.01 0.10 0.04 -0.04 1.64 1.75 2jibB1 LEU 414 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 2jibB1 LEU 414 HG 0.02 0.07 -0.11 -0.04 1.64 1.57 2jibB1 LEU 414 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2jibB1 LEU 414 HD23 0.03 -0.05 -0.11 -0.04 0.89 0.72 2jibB1 LYS 415 H 0.03 0.06 0.03 -0.55 8.42 7.99 2jibB1 LYS 415 HA 0.01 0.25 0.89 -0.75 4.32 4.72 2jibB1 LYS 415 HB2 0.01 0.06 -0.01 -0.04 1.87 1.89 2jibB1 LYS 415 HB3 0.01 0.13 -0.07 -0.04 1.79 1.81 2jibB1 LYS 415 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2jibB1 LYS 415 HG3 0.01 -0.07 -0.30 -0.04 1.46 1.06 2jibB1 LYS 415 HD2 -0.00 -0.10 -0.30 -0.04 1.69 1.25 2jibB1 LYS 415 HD3 -0.00 0.07 -0.13 -0.04 1.68 1.58 2jibB1 LYS 415 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2jibB1 LYS 415 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2jibB1 PRO 416 HA 0.03 -0.01 0.10 -0.51 4.44 4.05 2jibB1 PRO 416 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 2jibB1 PRO 416 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2jibB1 PRO 416 HG2 -0.03 0.07 0.03 -0.04 2.03 2.05 2jibB1 PRO 416 HG3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2jibB1 PRO 416 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 2jibB1 PRO 416 HD3 -0.00 0.20 0.21 -0.04 3.65 4.01 2jibB1 ARG 417 H 0.05 0.12 0.10 -0.55 8.46 8.18 2jibB1 ARG 417 HA 0.09 0.01 0.27 -0.75 4.34 3.96 2jibB1 ARG 417 HB2 -0.10 0.16 -0.21 -0.04 1.90 1.70 2jibB1 ARG 417 HB3 -0.20 0.02 0.15 -0.04 1.80 1.73 2jibB1 ARG 417 HG2 -0.52 -0.03 -0.10 -0.04 1.67 0.98 2jibB1 ARG 417 HG3 -0.12 -0.18 -0.11 -0.04 1.67 1.23 2jibB1 ARG 417 HD2 -0.35 0.23 0.03 -0.04 3.22 3.09 2jibB1 ARG 417 HD3 -0.27 0.11 -0.08 -0.04 3.22 2.94 2jibB1 LYS 418 H 0.05 0.07 -0.30 -0.55 8.42 7.69 2jibB1 LYS 418 HA 0.03 0.18 0.69 -0.75 4.32 4.47 2jibB1 LYS 418 HB2 0.04 -0.03 0.05 -0.04 1.87 1.90 2jibB1 LYS 418 HB3 0.04 0.11 0.06 -0.04 1.79 1.97 2jibB1 LYS 418 HG2 0.02 0.14 -0.51 -0.04 1.46 1.06 2jibB1 LYS 418 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 2jibB1 LYS 418 HD2 0.02 -0.07 -0.43 -0.04 1.69 1.17 2jibB1 LYS 418 HD3 0.01 0.07 -0.31 -0.04 1.68 1.41 2jibB1 LYS 418 HE2 -0.00 0.07 -0.16 -0.04 2.99 2.86 2jibB1 LYS 418 HE3 0.01 -0.08 -0.13 -0.04 2.99 2.75 2jibB1 ARG 419 H 0.08 0.11 0.10 -0.55 8.46 8.19 2jibB1 ARG 419 HA 0.07 0.26 0.78 -0.75 4.34 4.69 2jibB1 ARG 419 HB2 0.06 0.02 0.10 -0.04 1.90 2.04 2jibB1 ARG 419 HB3 0.07 0.03 0.21 -0.04 1.80 2.08 2jibB1 ARG 419 HG2 0.07 -0.17 -0.32 -0.04 1.67 1.21 2jibB1 ARG 419 HG3 0.07 0.02 -0.08 -0.04 1.67 1.64 2jibB1 ARG 419 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 2jibB1 ARG 419 HD3 0.05 0.17 0.13 -0.04 3.22 3.53 2jibB1 LEU 420 H 0.10 0.74 0.33 -0.55 8.37 8.99 2jibB1 LEU 420 HA 0.08 0.10 0.85 -0.75 4.35 4.63 2jibB1 LEU 420 HB2 0.22 -0.14 0.12 -0.04 1.64 1.80 2jibB1 LEU 420 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 2jibB1 LEU 420 HG 0.07 0.25 -0.32 -0.04 1.64 1.60 2jibB1 LEU 420 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2jibB1 LEU 420 HD23 0.08 0.10 -0.42 -0.04 0.89 0.61 2jibB1 ASP 421 H 0.16 0.13 0.11 -0.55 8.40 8.25 2jibB1 ASP 421 HA 0.08 0.36 1.08 -0.75 4.63 5.40 2jibB1 ASP 421 HB2 0.05 -0.08 0.17 -0.04 2.71 2.81 2jibB1 ASP 421 HB3 0.07 0.10 -0.19 -0.04 2.70 2.64 2jibB1 SER 422 H 0.04 0.13 0.23 -0.55 8.46 8.31 2jibB1 SER 422 HA -0.06 0.12 0.39 -0.75 4.49 4.18 2jibB1 SER 422 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 2jibB1 SER 422 HB3 0.02 -0.13 -0.12 -0.04 3.93 3.66 2jibB1 GLY 423 H 0.09 0.01 -0.12 -0.55 8.43 7.87 2jibB1 GLY 423 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 2jibB1 GLY 423 HA3 0.10 0.18 0.30 -0.51 4.01 4.08 2jibB1 THR 424 H -0.06 0.26 0.17 -0.55 8.28 8.10 2jibB1 THR 424 HA 0.18 -0.00 0.33 -0.75 4.39 4.14 2jibB1 THR 424 HB -0.24 0.06 0.04 -0.04 4.32 4.14 2jibB1 THR 424 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 2jibB1 TRP 425 H 0.24 0.12 -0.12 -0.55 7.97 7.66 2jibB1 TRP 425 HA 0.03 0.19 0.67 -0.75 4.62 4.76 2jibB1 TRP 425 HB2 0.09 -0.00 0.05 -0.04 3.23 3.33 2jibB1 TRP 425 HB3 0.00 -0.01 0.00 -0.04 3.23 3.18 2jibB1 TRP 425 HD1 -0.01 0.05 -0.08 -0.04 7.22 7.13 2jibB1 TRP 425 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 2jibB1 TRP 425 HE3 0.09 -0.05 -0.04 -0.04 7.59 7.56 2jibB1 TRP 425 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.42 2jibB1 TRP 425 HZ3 0.03 0.00 -0.15 -0.04 7.13 6.96 2jibB1 TRP 425 HH2 0.04 0.03 -0.08 -0.04 7.19 7.14 2jibB1 GLY 426 H 0.31 0.39 -0.57 -0.55 8.43 8.01 2jibB1 GLY 426 HA2 0.16 -0.08 0.13 -0.51 4.01 3.71 2jibB1 GLY 426 HA3 0.14 0.04 0.39 -0.51 4.01 4.07 2jibB1 VAL 427 H 0.09 0.37 -0.12 -0.55 8.24 8.04 2jibB1 VAL 427 HA -0.10 0.14 0.33 -0.75 4.13 3.75 2jibB1 VAL 427 HB -0.18 0.04 0.09 -0.04 2.12 2.03 2jibB1 VAL 427 HG13 -0.31 -0.05 -0.38 -0.04 0.97 0.19 2jibB1 VAL 427 HG23 0.27 0.00 -0.08 -0.04 0.95 1.11 2jibB1 MET 428 H -0.35 0.28 0.20 -0.55 8.47 8.05 2jibB1 MET 428 HA -0.28 -0.04 0.78 -0.75 4.52 4.22 2jibB1 MET 428 HB2 -1.42 0.09 0.17 -0.04 2.15 0.94 2jibB1 MET 428 HB3 -0.63 -0.04 0.06 -0.04 2.03 1.37 2jibB1 MET 428 HG2 -0.29 0.19 0.07 -0.04 2.63 2.56 2jibB1 MET 428 HG3 -0.25 -0.02 -0.01 -0.04 2.56 2.24 2jibB1 MET 428 HE3 -0.08 0.17 -0.31 -0.04 2.10 1.84 2jibB1 GLY 429 H -0.24 -0.02 0.03 -0.55 8.43 7.65 2jibB1 GLY 429 HA2 0.04 -0.02 0.11 -0.51 4.01 3.62 2jibB1 GLY 429 HA3 -0.10 0.28 0.57 -0.51 4.01 4.25 2jibB1 ILE 430 H -0.49 0.15 -0.03 -0.55 8.25 7.33 2jibB1 ILE 430 HA -0.83 0.15 0.32 -0.75 4.18 3.06 2jibB1 ILE 430 HB -2.07 0.08 -0.02 -0.04 1.89 -0.16 2jibB1 ILE 430 HG12 -0.48 0.21 -0.18 -0.04 1.49 0.99 2jibB1 ILE 430 HG13 -0.46 -0.07 0.01 -0.04 1.21 0.65 2jibB1 ILE 430 HG23 -1.11 0.03 -0.09 -0.04 0.93 -0.28 2jibB1 ILE 430 HD13 -0.38 0.02 -0.32 -0.04 0.88 0.16 2jibB1 GLY 431 H -0.21 -0.04 -0.36 -0.55 8.43 7.28 2jibB1 GLY 431 HA2 -0.08 0.15 0.03 -0.51 4.01 3.60 2jibB1 GLY 431 HA3 -0.04 -0.00 0.13 -0.51 4.01 3.59 2jibB1 MET 432 H -0.05 0.08 -0.13 -0.55 8.47 7.81 2jibB1 MET 432 HA 0.07 0.15 0.25 -0.75 4.52 4.24 2jibB1 MET 432 HB2 -0.09 -0.00 -0.01 -0.04 2.15 2.01 2jibB1 MET 432 HB3 0.02 0.06 -0.13 -0.04 2.03 1.93 2jibB1 MET 432 HG2 -0.09 -0.14 -0.17 -0.04 2.63 2.19 2jibB1 MET 432 HG3 -0.11 0.08 -0.21 -0.04 2.56 2.29 2jibB1 MET 432 HE3 0.16 -0.01 -0.31 -0.04 2.10 1.89 2jibB1 GLY 433 H 0.12 0.07 -0.22 -0.55 8.43 7.85 2jibB1 GLY 433 HA2 0.40 0.07 0.53 -0.51 4.01 4.49 2jibB1 GLY 433 HA3 0.23 0.09 0.23 -0.51 4.01 4.06 2jibB1 TYR 434 H 0.24 0.54 -0.16 -0.55 8.29 8.36 2jibB1 TYR 434 HA -0.01 0.07 0.35 -0.75 4.56 4.22 2jibB1 TYR 434 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 2jibB1 TYR 434 HB3 0.01 0.03 -0.09 -0.04 2.98 2.89 2jibB1 TYR 434 HD2 0.02 -0.03 -0.20 -0.04 7.15 6.90 2jibB1 TYR 434 HE2 0.11 0.05 -0.07 -0.04 6.85 6.89 2jibB1 CYS 435 H 0.15 0.24 -0.42 -0.55 8.50 7.91 2jibB1 CYS 435 HA 0.08 0.09 0.30 -0.75 4.58 4.30 2jibB1 CYS 435 HB2 0.09 0.01 0.08 -0.04 2.97 3.11 2jibB1 CYS 435 HB3 0.07 0.03 -0.14 -0.04 2.97 2.88 2jibB1 VAL 436 H 0.10 0.39 -0.12 -0.55 8.24 8.06 2jibB1 VAL 436 HA -0.02 0.07 0.30 -0.75 4.13 3.72 2jibB1 VAL 436 HB 0.22 0.01 0.12 -0.04 2.12 2.43 2jibB1 VAL 436 HG13 -0.27 0.00 -0.16 -0.04 0.97 0.50 2jibB1 VAL 436 HG23 -0.08 0.05 -0.01 -0.04 0.95 0.87 2jibB1 ALA 437 H 0.00 0.52 -0.15 -0.55 8.40 8.22 2jibB1 ALA 437 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2jibB1 ALA 437 HB3 -0.25 -0.04 0.04 -0.04 1.41 1.12 2jibB1 ALA 438 H -0.01 0.63 -0.12 -0.55 8.40 8.36 2jibB1 ALA 438 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2jibB1 ALA 438 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2jibB1 ALA 439 H 0.01 0.49 -0.28 -0.55 8.40 8.08 2jibB1 ALA 439 HA 0.03 0.17 0.43 -0.75 4.34 4.21 2jibB1 ALA 439 HB3 0.02 -0.01 0.02 -0.04 1.41 1.41 2jibB1 ALA 440 H -0.03 0.53 -0.09 -0.55 8.40 8.26 2jibB1 ALA 440 HA 0.07 0.02 0.36 -0.75 4.34 4.03 2jibB1 ALA 440 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.34 2jibB1 VAL 441 H 0.05 0.64 -0.04 -0.55 8.24 8.34 2jibB1 VAL 441 HA 0.06 0.05 0.29 -0.75 4.13 3.79 2jibB1 VAL 441 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2jibB1 VAL 441 HG13 0.12 -0.02 0.01 -0.04 0.97 1.04 2jibB1 VAL 441 HG23 0.00 0.07 -0.06 -0.04 0.95 0.93 2jibB1 THR 442 H 0.02 0.37 -0.23 -0.55 8.28 7.90 2jibB1 THR 442 HA 0.01 0.13 0.82 -0.75 4.39 4.60 2jibB1 THR 442 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 2jibB1 THR 442 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.13 2jibB1 GLY 443 H 0.04 0.47 -0.00 -0.55 8.43 8.39 2jibB1 GLY 443 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 2jibB1 GLY 443 HA3 0.03 -0.00 0.54 -0.51 4.01 4.07 2jibB1 LYS 444 H 0.03 0.17 -0.02 -0.55 8.42 8.04 2jibB1 LYS 444 HA 0.03 0.13 0.81 -0.75 4.32 4.54 2jibB1 LYS 444 HB2 0.02 -0.07 -0.10 -0.04 1.87 1.68 2jibB1 LYS 444 HB3 0.03 0.14 0.13 -0.04 1.79 2.05 2jibB1 LYS 444 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 2jibB1 LYS 444 HG3 0.02 0.12 -0.50 -0.04 1.46 1.07 2jibB1 LYS 444 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2jibB1 LYS 444 HD3 0.01 0.08 0.01 -0.04 1.68 1.75 2jibB1 LYS 444 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 2jibB1 LYS 444 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 2jibB1 PRO 445 HA 0.05 0.25 0.52 -0.51 4.44 4.76 2jibB1 PRO 445 HB2 0.08 -0.07 -0.04 -0.04 2.28 2.21 2jibB1 PRO 445 HB3 0.07 0.05 0.12 -0.04 2.02 2.21 2jibB1 PRO 445 HG2 0.07 -0.01 0.04 -0.04 2.03 2.09 2jibB1 PRO 445 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 2jibB1 PRO 445 HD2 0.04 0.20 0.22 -0.04 3.68 4.11 2jibB1 PRO 445 HD3 0.04 0.11 0.26 -0.04 3.65 4.02 2jibB1 VAL 446 H 0.05 0.62 0.40 -0.55 8.24 8.76 2jibB1 VAL 446 HA 0.05 0.20 0.88 -0.75 4.13 4.52 2jibB1 VAL 446 HB 0.05 -0.12 0.06 -0.04 2.12 2.06 2jibB1 VAL 446 HG13 0.06 -0.05 -0.19 -0.04 0.97 0.75 2jibB1 VAL 446 HG23 0.04 0.07 -0.18 -0.04 0.95 0.84 2jibB1 ILE 447 H 0.06 0.81 0.31 -0.55 8.25 8.87 2jibB1 ILE 447 HA 0.01 0.17 0.98 -0.75 4.18 4.59 2jibB1 ILE 447 HB 0.05 0.05 0.09 -0.04 1.89 2.04 2jibB1 ILE 447 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2jibB1 ILE 447 HG13 0.07 0.03 -0.30 -0.04 1.21 0.97 2jibB1 ILE 447 HG23 -0.02 -0.04 -0.14 -0.04 0.93 0.68 2jibB1 ILE 447 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 2jibB1 ALA 448 H 0.01 0.73 0.35 -0.55 8.40 8.95 2jibB1 ALA 448 HA 0.04 0.33 1.02 -0.75 4.34 4.99 2jibB1 ALA 448 HB3 0.04 -0.06 -0.05 -0.04 1.41 1.31 2jibB1 VAL 449 H 0.03 0.82 0.27 -0.55 8.24 8.82 2jibB1 VAL 449 HA -0.00 0.19 0.98 -0.75 4.13 4.54 2jibB1 VAL 449 HB 0.04 0.01 0.22 -0.04 2.12 2.34 2jibB1 VAL 449 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.84 2jibB1 VAL 449 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 2jibB1 GLU 450 H -0.02 0.86 0.23 -0.55 8.60 9.12 2jibB1 GLU 450 HA 0.03 0.12 0.88 -0.75 4.29 4.58 2jibB1 GLU 450 HB2 -0.07 0.01 -0.00 -0.04 2.09 1.98 2jibB1 GLU 450 HB3 0.08 0.02 -0.05 -0.04 1.99 2.00 2jibB1 GLU 450 HG2 0.04 0.03 -0.41 -0.04 2.34 1.96 2jibB1 GLU 450 HG3 0.12 0.01 -0.19 -0.04 2.34 2.23 2jibB1 GLY 451 H 0.05 0.67 0.40 -0.55 8.43 9.00 2jibB1 GLY 451 HA2 0.07 0.15 0.81 -0.51 4.01 4.53 2jibB1 GLY 451 HA3 0.07 -0.16 0.52 -0.51 4.01 3.93 2jibB1 ASP 452 H 0.04 0.25 0.20 -0.55 8.40 8.34 2jibB1 ASP 452 HA -0.10 0.16 0.41 -0.75 4.63 4.35 2jibB1 ASP 452 HB2 0.05 0.09 -0.03 -0.04 2.71 2.78 2jibB1 ASP 452 HB3 -0.05 0.05 -0.08 -0.04 2.70 2.58 2jibB1 SER 453 H 0.06 0.10 -0.03 -0.55 8.46 8.04 2jibB1 SER 453 HA 0.06 0.18 0.46 -0.75 4.49 4.44 2jibB1 SER 453 HB2 0.02 0.09 -0.05 -0.04 3.95 3.97 2jibB1 SER 453 HB3 0.07 -0.18 0.08 -0.04 3.93 3.85 2jibB1 ALA 454 H 0.11 -0.05 -0.24 -0.55 8.40 7.68 2jibB1 ALA 454 HA 0.17 0.07 0.31 -0.75 4.34 4.13 2jibB1 ALA 454 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 2jibB1 PHE 455 H 0.19 0.54 -0.38 -0.55 8.34 8.13 2jibB1 PHE 455 HA -0.03 -0.06 0.22 -0.75 4.62 3.99 2jibB1 PHE 455 HB2 -0.12 0.02 -0.01 -0.04 3.15 3.01 2jibB1 PHE 455 HB3 -0.17 0.15 0.07 -0.04 3.06 3.06 2jibB1 PHE 455 HD2 -0.16 0.03 -0.14 -0.04 7.28 6.97 2jibB1 PHE 455 HE2 0.08 0.04 -0.09 -0.04 7.38 7.37 2jibB1 PHE 455 HZ 0.07 0.10 -0.03 -0.04 7.32 7.42 2jibB1 GLY 456 H 0.09 0.42 -0.35 -0.55 8.43 8.04 2jibB1 GLY 456 HA2 -0.18 -0.03 0.38 -0.51 4.01 3.67 2jibB1 GLY 456 HA3 -0.10 0.10 0.30 -0.51 4.01 3.79 2jibB1 PHE 457 H 0.16 0.44 -0.33 -0.55 8.34 8.05 2jibB1 PHE 457 HA -0.06 0.10 0.50 -0.75 4.62 4.41 2jibB1 PHE 457 HB2 -0.07 0.01 -0.13 -0.04 3.15 2.92 2jibB1 PHE 457 HB3 -0.01 0.03 -0.04 -0.04 3.06 3.00 2jibB1 PHE 457 HD2 -0.04 0.08 0.02 -0.04 7.28 7.30 2jibB1 PHE 457 HE2 -0.04 -0.07 -0.11 -0.04 7.38 7.13 2jibB1 PHE 457 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2jibB1 SER 458 H -0.19 0.33 -0.23 -0.55 8.46 7.82 2jibB1 SER 458 HA -0.58 0.20 0.75 -0.75 4.49 4.10 2jibB1 SER 458 HB2 -0.75 -0.07 0.11 -0.04 3.95 3.21 2jibB1 SER 458 HB3 -0.17 0.20 -0.14 -0.04 3.93 3.78 2jibB1 GLY 459 H -0.48 0.29 -0.05 -0.55 8.43 7.65 2jibB1 GLY 459 HA2 -1.26 0.02 0.16 -0.51 4.01 2.42 2jibB1 GLY 459 HA3 -0.88 0.07 0.26 -0.51 4.01 2.96 2jibB1 MET 460 H -0.17 0.16 -0.22 -0.55 8.47 7.69 2jibB1 MET 460 HA -0.03 0.10 0.34 -0.75 4.52 4.18 2jibB1 MET 460 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 2jibB1 MET 460 HB3 -0.03 -0.02 -0.04 -0.04 2.03 1.91 2jibB1 MET 460 HG2 0.01 0.05 -0.00 -0.04 2.63 2.64 2jibB1 MET 460 HG3 -0.07 -0.03 -0.01 -0.04 2.56 2.42 2jibB1 MET 460 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.11 2jibB1 GLU 461 H -0.16 0.43 -0.36 -0.55 8.60 7.96 2jibB1 GLU 461 HA -0.05 -0.00 0.47 -0.75 4.29 3.96 2jibB1 GLU 461 HB2 -0.09 0.13 -0.01 -0.04 2.09 2.08 2jibB1 GLU 461 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 2jibB1 GLU 461 HG2 -0.23 0.07 0.02 -0.04 2.34 2.16 2jibB1 GLU 461 HG3 0.08 -0.04 -0.02 -0.04 2.34 2.32 2jibB1 LEU 462 H -0.01 0.56 -0.32 -0.55 8.37 8.05 2jibB1 LEU 462 HA 0.09 0.05 0.49 -0.75 4.35 4.21 2jibB1 LEU 462 HB2 0.18 0.28 0.13 -0.04 1.64 2.18 2jibB1 LEU 462 HB3 0.21 0.06 -0.12 -0.04 1.64 1.74 2jibB1 LEU 462 HG 0.20 0.04 -0.06 -0.04 1.64 1.78 2jibB1 LEU 462 HD13 0.25 -0.01 -0.02 -0.04 0.93 1.10 2jibB1 LEU 462 HD23 0.43 -0.01 -0.08 -0.04 0.89 1.19 2jibB1 GLU 463 H -0.26 0.37 -0.18 -0.55 8.60 7.99 2jibB1 GLU 463 HA -0.24 0.12 0.37 -0.75 4.29 3.79 2jibB1 GLU 463 HB2 -1.26 -0.00 0.12 -0.04 2.09 0.91 2jibB1 GLU 463 HB3 -0.38 -0.02 0.07 -0.04 1.99 1.62 2jibB1 GLU 463 HG2 -0.39 0.07 0.08 -0.04 2.34 2.06 2jibB1 GLU 463 HG3 -0.58 -0.02 0.01 -0.04 2.34 1.70 2jibB1 THR 464 H -0.11 0.05 -0.25 -0.55 8.28 7.42 2jibB1 THR 464 HA -0.07 0.10 0.54 -0.75 4.39 4.20 2jibB1 THR 464 HB -0.14 0.10 0.14 -0.04 4.32 4.38 2jibB1 THR 464 HG23 -0.36 0.04 -0.05 -0.04 1.22 0.81 2jibB1 ILE 465 H -0.01 0.45 -0.07 -0.55 8.25 8.08 2jibB1 ILE 465 HA 0.07 0.05 0.40 -0.75 4.18 3.94 2jibB1 ILE 465 HB 0.06 0.12 0.16 -0.04 1.89 2.19 2jibB1 ILE 465 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 2jibB1 ILE 465 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 2jibB1 ILE 465 HG23 0.07 0.01 -0.11 -0.04 0.93 0.85 2jibB1 ILE 465 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.79 2jibB1 CYS 466 H 0.03 0.43 -0.18 -0.55 8.50 8.24 2jibB1 CYS 466 HA 0.06 0.07 0.51 -0.75 4.58 4.47 2jibB1 CYS 466 HB2 0.06 0.02 0.15 -0.04 2.97 3.16 2jibB1 CYS 466 HB3 0.07 0.18 -0.04 -0.04 2.97 3.15 2jibB1 ARG 467 H -0.06 0.44 -0.08 -0.55 8.46 8.21 2jibB1 ARG 467 HA -0.12 0.03 0.33 -0.75 4.34 3.83 2jibB1 ARG 467 HB2 -0.17 -0.01 0.17 -0.04 1.90 1.85 2jibB1 ARG 467 HB3 -0.34 0.03 0.21 -0.04 1.80 1.66 2jibB1 ARG 467 HG2 -0.83 0.01 -0.07 -0.04 1.67 0.73 2jibB1 ARG 467 HG3 -0.28 0.00 0.13 -0.04 1.67 1.48 2jibB1 ARG 467 HD2 -0.18 -0.06 0.01 -0.04 3.22 2.95 2jibB1 ARG 467 HD3 -0.12 -0.03 0.03 -0.04 3.22 3.05 2jibB1 TYR 468 H 0.04 0.28 -0.41 -0.55 8.29 7.65 2jibB1 TYR 468 HA 0.06 0.13 0.82 -0.75 4.56 4.82 2jibB1 TYR 468 HB2 0.09 0.02 0.04 -0.04 3.06 3.17 2jibB1 TYR 468 HB3 0.19 0.01 0.11 -0.04 2.98 3.25 2jibB1 TYR 468 HD2 0.03 0.13 0.03 -0.04 7.15 7.30 2jibB1 TYR 468 HE2 -0.03 0.07 0.08 -0.04 6.85 6.93 2jibB1 ASN 469 H 0.07 0.33 -0.26 -0.55 8.53 8.13 2jibB1 ASN 469 HA 0.07 0.01 0.40 -0.75 4.76 4.48 2jibB1 ASN 469 HB2 0.06 -0.05 -0.29 -0.04 2.88 2.55 2jibB1 ASN 469 HB3 0.08 0.08 0.06 -0.04 2.79 2.96 2jibB1 ASN 469 HD21 0.04 -0.06 0.04 -0.04 7.03 7.01 2jibB1 ASN 469 HD22 0.05 0.00 0.06 -0.04 7.74 7.81 2jibB1 LEU 470 H 0.10 0.30 -0.00 -0.55 8.37 8.23 2jibB1 LEU 470 HA 0.09 0.23 0.28 -0.75 4.35 4.20 2jibB1 LEU 470 HB2 0.08 -0.16 0.01 -0.04 1.64 1.53 2jibB1 LEU 470 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 2jibB1 LEU 470 HG 0.18 -0.04 -0.20 -0.04 1.64 1.54 2jibB1 LEU 470 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 2jibB1 LEU 470 HD23 0.13 0.04 -0.13 -0.04 0.89 0.90 2jibB1 PRO 471 HA 0.05 0.10 0.06 -0.51 4.44 4.14 2jibB1 PRO 471 HB2 0.05 -0.09 0.11 -0.04 2.28 2.31 2jibB1 PRO 471 HB3 0.05 0.12 -0.01 -0.04 2.02 2.15 2jibB1 PRO 471 HG2 0.05 0.09 -0.12 -0.04 2.03 2.01 2jibB1 PRO 471 HG3 0.05 0.09 -0.11 -0.04 2.03 2.02 2jibB1 PRO 471 HD2 0.06 0.01 0.06 -0.04 3.68 3.78 2jibB1 PRO 471 HD3 0.06 0.26 0.14 -0.04 3.65 4.07 2jibB1 VAL 472 H 0.06 0.55 -0.12 -0.55 8.24 8.18 2jibB1 VAL 472 HA 0.04 0.28 0.97 -0.75 4.13 4.67 2jibB1 VAL 472 HB 0.06 -0.03 -0.03 -0.04 2.12 2.07 2jibB1 VAL 472 HG13 0.05 -0.05 -0.28 -0.04 0.97 0.65 2jibB1 VAL 472 HG23 0.05 -0.01 -0.35 -0.04 0.95 0.60 2jibB1 THR 473 H 0.02 0.70 0.30 -0.55 8.28 8.75 2jibB1 THR 473 HA 0.01 0.24 0.96 -0.75 4.39 4.84 2jibB1 THR 473 HB -0.05 -0.00 0.20 -0.04 4.32 4.42 2jibB1 THR 473 HG23 -0.12 -0.05 -0.21 -0.04 1.22 0.80 2jibB1 VAL 474 H 0.01 0.70 0.25 -0.55 8.24 8.65 2jibB1 VAL 474 HA -0.00 0.10 0.81 -0.75 4.13 4.27 2jibB1 VAL 474 HB -0.03 -0.04 0.23 -0.04 2.12 2.24 2jibB1 VAL 474 HG13 -0.10 -0.04 -0.22 -0.04 0.97 0.57 2jibB1 VAL 474 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 2jibB1 ILE 475 H -0.04 0.97 0.38 -0.55 8.25 9.00 2jibB1 ILE 475 HA -0.08 0.15 0.97 -0.75 4.18 4.47 2jibB1 ILE 475 HB -0.04 0.03 0.34 -0.04 1.89 2.18 2jibB1 ILE 475 HG12 -0.10 -0.04 -0.08 -0.04 1.49 1.22 2jibB1 ILE 475 HG13 -0.07 0.11 -0.07 -0.04 1.21 1.13 2jibB1 ILE 475 HG23 -0.06 -0.03 -0.13 -0.04 0.93 0.67 2jibB1 ILE 475 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.69 2jibB1 ILE 476 H -0.13 0.52 0.25 -0.55 8.25 8.34 2jibB1 ILE 476 HA -0.19 0.14 0.76 -0.75 4.18 4.14 2jibB1 ILE 476 HB -0.20 -0.05 0.17 -0.04 1.89 1.77 2jibB1 ILE 476 HG12 -0.39 0.10 -0.14 -0.04 1.49 1.02 2jibB1 ILE 476 HG13 -0.81 -0.06 -0.08 -0.04 1.21 0.22 2jibB1 ILE 476 HG23 -0.43 -0.02 -0.25 -0.04 0.93 0.19 2jibB1 ILE 476 HD13 -0.92 0.01 -0.17 -0.04 0.88 -0.25 2jibB1 MET 477 H -0.05 0.86 0.26 -0.55 8.47 8.98 2jibB1 MET 477 HA -0.06 0.20 0.65 -0.75 4.52 4.56 2jibB1 MET 477 HB2 0.07 -0.16 0.26 -0.04 2.15 2.27 2jibB1 MET 477 HB3 0.03 -0.04 0.05 -0.04 2.03 2.02 2jibB1 MET 477 HG2 0.01 0.12 -0.15 -0.04 2.63 2.57 2jibB1 MET 477 HG3 0.12 -0.07 -0.13 -0.04 2.56 2.43 2jibB1 MET 477 HE3 -0.00 0.03 -0.16 -0.04 2.10 1.92 2jibB1 ASN 478 H -0.04 0.84 0.09 -0.55 8.53 8.88 2jibB1 ASN 478 HA 0.03 -0.13 0.32 -0.75 4.76 4.23 2jibB1 ASN 478 HB2 0.04 -0.03 -0.04 -0.04 2.88 2.81 2jibB1 ASN 478 HB3 0.03 0.13 0.11 -0.04 2.79 3.02 2jibB1 ASN 478 HD21 0.14 0.03 -0.17 -0.04 7.03 6.98 2jibB1 ASN 478 HD22 0.21 -0.03 -0.02 -0.04 7.74 7.85 2jibB1 ASN 479 H 0.03 0.20 0.32 -0.55 8.53 8.54 2jibB1 ASN 479 HA 0.00 0.48 0.83 -0.75 4.76 5.31 2jibB1 ASN 479 HB2 0.03 0.05 -0.10 -0.04 2.88 2.82 2jibB1 ASN 479 HB3 -0.03 -0.04 -0.18 -0.04 2.79 2.50 2jibB1 ASN 479 HD21 0.18 0.01 -0.37 -0.04 7.03 6.81 2jibB1 ASN 479 HD22 0.17 0.01 -0.04 -0.04 7.74 7.84 2jibB1 GLY 480 H 0.06 -0.05 -0.07 -0.55 8.43 7.82 2jibB1 GLY 480 HA2 0.06 0.02 0.10 -0.51 4.01 3.68 2jibB1 GLY 480 HA3 0.03 0.20 0.38 -0.51 4.01 4.11 2jibB1 GLY 481 H 0.05 -0.01 -0.08 -0.55 8.43 7.85 2jibB1 GLY 481 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 2jibB1 GLY 481 HA3 0.01 0.41 0.66 -0.51 4.01 4.59 2jibB1 ILE 482 H -0.07 0.85 0.31 -0.55 8.25 8.79 2jibB1 ILE 482 HA -0.16 -0.16 0.72 -0.75 4.18 3.83 2jibB1 ILE 482 HB -0.28 0.08 0.29 -0.04 1.89 1.94 2jibB1 ILE 482 HG12 -0.08 -0.16 0.01 -0.04 1.49 1.22 2jibB1 ILE 482 HG13 -0.08 0.10 0.02 -0.04 1.21 1.22 2jibB1 ILE 482 HG23 -0.89 -0.02 -0.00 -0.04 0.93 -0.03 2jibB1 ILE 482 HD13 -0.07 0.04 0.04 -0.04 0.88 0.84 2jibB1 TYR 483 H -0.01 -0.02 0.19 -0.55 8.29 7.90 2jibB1 TYR 483 HA 0.04 -0.18 0.44 -0.75 4.56 4.10 2jibB1 TYR 483 HB2 0.03 0.19 0.23 -0.04 3.06 3.46 2jibB1 TYR 483 HB3 0.02 0.12 -0.17 -0.04 2.98 2.91 2jibB1 TYR 483 HD2 0.01 0.00 0.08 -0.04 7.15 7.21 2jibB1 TYR 483 HE2 0.01 0.08 0.03 -0.04 6.85 6.92 2jibB1 LYS 484 H 0.14 0.62 -0.15 -0.55 8.42 8.47 2jibB1 LYS 484 HA 0.11 0.18 0.68 -0.75 4.32 4.53 2jibB1 LYS 484 HB2 0.09 -0.06 -0.03 -0.04 1.87 1.83 2jibB1 LYS 484 HB3 0.07 0.02 0.11 -0.04 1.79 1.94 2jibB1 LYS 484 HG2 0.10 0.13 -0.10 -0.04 1.46 1.55 2jibB1 LYS 484 HG3 0.13 -0.19 -0.53 -0.04 1.46 0.84 2jibB1 LYS 484 HD2 0.08 -0.09 -0.08 -0.04 1.69 1.56 2jibB1 LYS 484 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 2jibB1 LYS 484 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 2jibB1 LYS 484 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.92 2jibB1 GLY 485 H 0.05 0.51 0.23 -0.55 8.43 8.68 2jibB1 GLY 485 HA2 0.03 0.20 0.64 -0.51 4.01 4.37 2jibB1 GLY 485 HA3 0.03 0.25 0.37 -0.51 4.01 4.15 2jibB1 ASN 486 H 0.04 0.07 -0.13 -0.55 8.53 7.96 2jibB1 ASN 486 HA 0.02 0.27 0.83 -0.75 4.76 5.12 2jibB1 ASN 486 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 2jibB1 ASN 486 HB3 0.02 -0.04 -0.21 -0.04 2.79 2.52 2jibB1 ASN 486 HD21 0.03 0.05 -0.04 -0.04 7.03 7.03 2jibB1 ASN 486 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 2jibB1 GLU 487 H 0.03 0.07 -0.16 -0.55 8.60 7.99 2jibB1 GLU 487 HA 0.03 0.04 0.40 -0.75 4.29 4.00 2jibB1 GLU 487 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 2jibB1 GLU 487 HB3 0.02 -0.07 0.02 -0.04 1.99 1.93 2jibB1 GLU 487 HG2 0.02 0.15 -0.12 -0.04 2.34 2.35 2jibB1 GLU 487 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 2jibB1 ALA 488 H 0.02 0.07 0.17 -0.55 8.40 8.11 2jibB1 ALA 488 HA 0.01 0.03 0.30 -0.75 4.34 3.93 2jibB1 ALA 488 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2jibB1 ASP 489 H 0.01 0.07 0.15 -0.55 8.40 8.08 2jibB1 ASP 489 HA 0.01 0.06 0.62 -0.75 4.63 4.56 2jibB1 ASP 489 HB2 0.00 -0.10 0.16 -0.04 2.71 2.73 2jibB1 ASP 489 HB3 0.00 0.23 0.12 -0.04 2.70 3.01 2jibB1 PRO 490 HA 0.01 0.06 0.41 -0.51 4.44 4.40 2jibB1 PRO 490 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 2jibB1 PRO 490 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 2jibB1 PRO 490 HG2 0.00 0.02 -0.05 -0.04 2.03 1.97 2jibB1 PRO 490 HG3 0.00 -0.06 0.02 -0.04 2.03 1.96 2jibB1 PRO 490 HD2 0.00 0.26 -0.02 -0.04 3.68 3.89 2jibB1 PRO 490 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 2jibB1 GLN 491 H 0.00 0.24 -0.17 -0.55 8.47 7.99 2jibB1 GLN 491 HA 0.00 0.19 0.64 -0.75 4.36 4.43 2jibB1 GLN 491 HB2 0.00 -0.05 -0.09 -0.04 2.15 1.97 2jibB1 GLN 491 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2jibB1 GLN 491 HG2 0.00 -0.06 -0.54 -0.04 2.40 1.77 2jibB1 GLN 491 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.22 2jibB1 GLN 491 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 2jibB1 GLN 491 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2jibB1 PRO 492 HA 0.00 -0.00 0.47 -0.51 4.44 4.40 2jibB1 PRO 492 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 2jibB1 PRO 492 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2jibB1 PRO 492 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2jibB1 PRO 492 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2jibB1 PRO 492 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2jibB1 PRO 492 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 2jibB1 GLY 493 H 0.00 0.12 0.22 -0.55 8.43 8.22 2jibB1 GLY 493 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2jibB1 GLY 493 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 2jibB1 VAL 494 H 0.00 0.49 -0.27 -0.55 8.24 7.92 2jibB1 VAL 494 HA -0.00 0.14 0.90 -0.75 4.13 4.42 2jibB1 VAL 494 HB 0.00 -0.11 -0.01 -0.04 2.12 1.96 2jibB1 VAL 494 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 2jibB1 VAL 494 HG23 -0.00 0.04 -0.20 -0.04 0.95 0.75 2jibB1 ILE 495 H -0.00 0.14 0.09 -0.55 8.25 7.93 2jibB1 ILE 495 HA 0.00 0.04 0.47 -0.75 4.18 3.94 2jibB1 ILE 495 HB -0.00 -0.01 0.06 -0.04 1.89 1.89 2jibB1 ILE 495 HG12 0.00 0.10 0.01 -0.04 1.49 1.56 2jibB1 ILE 495 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 2jibB1 ILE 495 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 2jibB1 ILE 495 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2jibB1 SER 496 H 0.00 0.14 0.13 -0.55 8.46 8.19 2jibB1 SER 496 HA 0.00 0.11 0.56 -0.75 4.49 4.42 2jibB1 SER 496 HB2 0.01 0.37 -0.01 -0.04 3.95 4.29 2jibB1 SER 496 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2jibB1 CYS 497 H 0.00 0.17 0.19 -0.55 8.50 8.32 2jibB1 CYS 497 HA -0.01 0.15 0.35 -0.75 4.58 4.32 2jibB1 CYS 497 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 2jibB1 CYS 497 HB3 -0.00 0.05 0.15 -0.04 2.97 3.12 2jibB1 THR 498 H -0.00 0.03 -0.29 -0.55 8.28 7.47 2jibB1 THR 498 HA -0.05 0.14 0.69 -0.75 4.39 4.42 2jibB1 THR 498 HB -0.06 0.05 0.27 -0.04 4.32 4.54 2jibB1 THR 498 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2jibB1 ARG 499 H -0.01 0.37 -0.32 -0.55 8.46 7.95 2jibB1 ARG 499 HA 0.01 0.14 0.65 -0.75 4.34 4.39 2jibB1 ARG 499 HB2 0.00 0.11 0.04 -0.04 1.90 2.01 2jibB1 ARG 499 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 2jibB1 ARG 499 HG2 0.01 -0.19 -0.05 -0.04 1.67 1.40 2jibB1 ARG 499 HG3 0.01 -0.13 0.06 -0.04 1.67 1.56 2jibB1 ARG 499 HD2 0.02 -0.06 -0.19 -0.04 3.22 2.94 2jibB1 ARG 499 HD3 0.01 0.13 -0.11 -0.04 3.22 3.21 2jibB1 LEU 500 H 0.02 0.73 0.22 -0.55 8.37 8.80 2jibB1 LEU 500 HA 0.01 0.14 0.58 -0.75 4.35 4.33 2jibB1 LEU 500 HB2 0.05 -0.15 -0.39 -0.04 1.64 1.11 2jibB1 LEU 500 HB3 0.08 0.03 -0.08 -0.04 1.64 1.63 2jibB1 LEU 500 HG 0.00 0.05 -0.50 -0.04 1.64 1.16 2jibB1 LEU 500 HD13 0.05 -0.04 -0.22 -0.04 0.93 0.67 2jibB1 LEU 500 HD23 0.00 0.06 0.03 -0.04 0.89 0.93 2jibB1 THR 501 H 0.01 0.13 0.07 -0.55 8.28 7.94 2jibB1 THR 501 HA -0.01 0.12 0.55 -0.75 4.39 4.29 2jibB1 THR 501 HB -0.04 -0.06 0.11 -0.04 4.32 4.29 2jibB1 THR 501 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2jibB1 ARG 502 H -0.01 0.22 0.15 -0.55 8.46 8.28 2jibB1 ARG 502 HA 0.05 -0.02 0.53 -0.75 4.34 4.15 2jibB1 ARG 502 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 2jibB1 ARG 502 HB3 -0.00 -0.00 0.23 -0.04 1.80 1.99 2jibB1 ARG 502 HG2 0.01 0.01 0.08 -0.04 1.67 1.72 2jibB1 ARG 502 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 2jibB1 ARG 502 HD2 0.03 -0.15 -0.26 -0.04 3.22 2.79 2jibB1 ARG 502 HD3 0.01 0.04 -0.01 -0.04 3.22 3.22 2jibB1 GLY 503 H -0.13 0.39 -0.15 -0.55 8.43 7.99 2jibB1 GLY 503 HA2 -0.14 0.12 0.02 -0.51 4.01 3.51 2jibB1 GLY 503 HA3 -0.32 0.01 0.14 -0.51 4.01 3.33 2jibB1 ARG 504 H -0.19 0.20 0.03 -0.55 8.46 7.95 2jibB1 ARG 504 HA -0.06 0.19 0.64 -0.75 4.34 4.35 2jibB1 ARG 504 HB2 -0.08 0.04 0.22 -0.04 1.90 2.03 2jibB1 ARG 504 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.78 2jibB1 ARG 504 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.55 2jibB1 ARG 504 HG3 -0.05 0.06 0.03 -0.04 1.67 1.67 2jibB1 ARG 504 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 2jibB1 ARG 504 HD3 -0.03 0.07 -0.02 -0.04 3.22 3.20 2jibB1 TYR 505 H -0.02 0.44 0.01 -0.55 8.29 8.17 2jibB1 TYR 505 HA 0.01 0.07 0.39 -0.75 4.56 4.28 2jibB1 TYR 505 HB2 -0.12 0.03 0.02 -0.04 3.06 2.94 2jibB1 TYR 505 HB3 -0.20 0.04 -0.02 -0.04 2.98 2.77 2jibB1 TYR 505 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 2jibB1 TYR 505 HE2 0.13 0.01 -0.05 -0.04 6.85 6.90 2jibB1 ASP 506 H 0.06 0.10 -0.19 -0.55 8.40 7.83 2jibB1 ASP 506 HA 0.05 0.14 0.57 -0.75 4.63 4.64 2jibB1 ASP 506 HB2 0.00 0.00 -0.14 -0.04 2.71 2.53 2jibB1 ASP 506 HB3 0.04 0.24 0.06 -0.04 2.70 3.01 2jibB1 MET 507 H -0.02 0.14 -0.28 -0.55 8.47 7.77 2jibB1 MET 507 HA -0.04 0.11 0.42 -0.75 4.52 4.26 2jibB1 MET 507 HB2 -0.05 0.17 0.17 -0.04 2.15 2.40 2jibB1 MET 507 HB3 -0.06 0.03 -0.10 -0.04 2.03 1.86 2jibB1 MET 507 HG2 -0.05 0.06 0.01 -0.04 2.63 2.61 2jibB1 MET 507 HG3 -0.04 -0.07 0.02 -0.04 2.56 2.43 2jibB1 MET 507 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 2jibB1 MET 508 H 0.00 0.26 -0.14 -0.55 8.47 8.05 2jibB1 MET 508 HA -0.07 0.07 0.42 -0.75 4.52 4.19 2jibB1 MET 508 HB2 0.07 -0.04 0.05 -0.04 2.15 2.20 2jibB1 MET 508 HB3 0.18 0.10 0.11 -0.04 2.03 2.37 2jibB1 MET 508 HG2 0.35 0.05 -0.28 -0.04 2.63 2.71 2jibB1 MET 508 HG3 0.22 0.01 -0.03 -0.04 2.56 2.72 2jibB1 MET 508 HE3 0.25 -0.01 -0.19 -0.04 2.10 2.12 2jibB1 MET 509 H 0.09 0.44 -0.25 -0.55 8.47 8.20 2jibB1 MET 509 HA 0.22 0.01 0.29 -0.75 4.52 4.29 2jibB1 MET 509 HB2 0.11 -0.02 0.03 -0.04 2.15 2.23 2jibB1 MET 509 HB3 0.06 0.11 -0.00 -0.04 2.03 2.16 2jibB1 MET 509 HG2 0.09 -0.01 -0.27 -0.04 2.63 2.40 2jibB1 MET 509 HG3 0.08 -0.03 -0.51 -0.04 2.56 2.05 2jibB1 MET 509 HE3 0.09 0.05 -0.43 -0.04 2.10 1.77 2jibB1 GLU 510 H -0.01 0.43 -0.27 -0.55 8.60 8.21 2jibB1 GLU 510 HA -0.01 0.27 0.42 -0.75 4.29 4.21 2jibB1 GLU 510 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 2jibB1 GLU 510 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 2jibB1 GLU 510 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.25 2jibB1 GLU 510 HG3 -0.04 0.13 0.05 -0.04 2.34 2.44 2jibB1 ALA 511 H -0.18 0.33 -0.46 -0.55 8.40 7.54 2jibB1 ALA 511 HA -0.23 0.01 0.42 -0.75 4.34 3.79 2jibB1 ALA 511 HB3 -0.60 0.02 0.11 -0.04 1.41 0.91 2jibB1 PHE 512 H -0.09 0.35 -0.48 -0.55 8.34 7.57 2jibB1 PHE 512 HA 0.01 0.16 0.82 -0.75 4.62 4.85 2jibB1 PHE 512 HB2 0.03 0.05 0.01 -0.04 3.15 3.20 2jibB1 PHE 512 HB3 0.01 0.00 0.16 -0.04 3.06 3.20 2jibB1 PHE 512 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 2jibB1 PHE 512 HE2 0.04 -0.06 -0.06 -0.04 7.38 7.26 2jibB1 PHE 512 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.22 2jibB1 GLY 513 H 0.01 0.40 -0.17 -0.55 8.43 8.13 2jibB1 GLY 513 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2jibB1 GLY 513 HA3 0.05 0.12 0.65 -0.51 4.01 4.32 2jibB1 GLY 514 H 0.08 0.21 -0.07 -0.55 8.43 8.10 2jibB1 GLY 514 HA2 0.06 0.28 0.66 -0.51 4.01 4.50 2jibB1 GLY 514 HA3 0.08 -0.09 0.09 -0.51 4.01 3.59 2jibB1 LYS 515 H 0.06 0.62 0.26 -0.55 8.42 8.80 2jibB1 LYS 515 HA -0.05 0.10 0.80 -0.75 4.32 4.41 2jibB1 LYS 515 HB2 0.11 0.03 0.16 -0.04 1.87 2.13 2jibB1 LYS 515 HB3 -0.07 -0.04 -0.03 -0.04 1.79 1.61 2jibB1 LYS 515 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2jibB1 LYS 515 HG3 0.02 0.07 -0.17 -0.04 1.46 1.34 2jibB1 LYS 515 HD2 0.05 0.05 -0.09 -0.04 1.69 1.66 2jibB1 LYS 515 HD3 0.09 0.04 -0.13 -0.04 1.68 1.63 2jibB1 LYS 515 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2jibB1 LYS 515 HE3 0.07 0.05 -0.07 -0.04 2.99 3.01 2jibB1 GLY 516 H -0.11 0.20 0.15 -0.55 8.43 8.12 2jibB1 GLY 516 HA2 0.05 0.14 0.91 -0.51 4.01 4.60 2jibB1 GLY 516 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 2jibB1 TYR 517 H 0.19 0.60 0.46 -0.55 8.29 9.00 2jibB1 TYR 517 HA -0.01 0.20 0.83 -0.75 4.56 4.82 2jibB1 TYR 517 HB2 -0.03 -0.10 0.10 -0.04 3.06 2.99 2jibB1 TYR 517 HB3 -0.02 0.01 -0.03 -0.04 2.98 2.90 2jibB1 TYR 517 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.01 2jibB1 TYR 517 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.73 2jibB1 VAL 518 H 0.08 0.29 0.16 -0.55 8.24 8.21 2jibB1 VAL 518 HA 0.04 0.14 0.82 -0.75 4.13 4.38 2jibB1 VAL 518 HB 0.02 0.01 0.11 -0.04 2.12 2.23 2jibB1 VAL 518 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 2jibB1 VAL 518 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2jibB1 ALA 519 H 0.01 0.49 -0.06 -0.55 8.40 8.29 2jibB1 ALA 519 HA 0.01 0.13 0.84 -0.75 4.34 4.56 2jibB1 ALA 519 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.25 2jibB1 ASN 520 H -0.00 0.19 0.12 -0.55 8.53 8.29 2jibB1 ASN 520 HA -0.01 0.21 0.95 -0.75 4.76 5.15 2jibB1 ASN 520 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 2jibB1 ASN 520 HB3 -0.01 -0.10 0.15 -0.04 2.79 2.79 2jibB1 ASN 520 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 2jibB1 ASN 520 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2jibB1 THR 521 H -0.01 0.06 0.10 -0.55 8.28 7.88 2jibB1 THR 521 HA -0.02 0.32 0.79 -0.75 4.39 4.73 2jibB1 THR 521 HB -0.01 0.16 0.16 -0.04 4.32 4.59 2jibB1 THR 521 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.06 2jibB1 PRO 522 HA -0.02 0.09 0.51 -0.51 4.44 4.52 2jibB1 PRO 522 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 2jibB1 PRO 522 HB3 -0.01 0.23 0.07 -0.04 2.02 2.27 2jibB1 PRO 522 HG2 -0.01 0.19 0.06 -0.04 2.03 2.23 2jibB1 PRO 522 HG3 -0.01 -0.01 -0.07 -0.04 2.03 1.89 2jibB1 PRO 522 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 2jibB1 PRO 522 HD3 -0.02 0.14 0.17 -0.04 3.65 3.90 2jibB1 ALA 523 H -0.01 0.13 -0.15 -0.55 8.40 7.83 2jibB1 ALA 523 HA -0.00 0.16 0.48 -0.75 4.34 4.22 2jibB1 ALA 523 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2jibB1 GLU 524 H -0.01 0.01 -0.16 -0.55 8.60 7.90 2jibB1 GLU 524 HA 0.00 0.14 0.52 -0.75 4.29 4.20 2jibB1 GLU 524 HB2 -0.00 -0.20 0.23 -0.04 2.09 2.07 2jibB1 GLU 524 HB3 0.01 0.14 0.15 -0.04 1.99 2.24 2jibB1 GLU 524 HG2 0.01 0.12 0.08 -0.04 2.34 2.51 2jibB1 GLU 524 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 2jibB1 LEU 525 H -0.03 0.46 -0.16 -0.55 8.37 8.10 2jibB1 LEU 525 HA -0.08 0.00 0.43 -0.75 4.35 3.95 2jibB1 LEU 525 HB2 -0.05 -0.09 0.01 -0.04 1.64 1.48 2jibB1 LEU 525 HB3 -0.04 0.13 0.13 -0.04 1.64 1.82 2jibB1 LEU 525 HG -0.08 0.07 -0.27 -0.04 1.64 1.32 2jibB1 LEU 525 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 2jibB1 LEU 525 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.77 2jibB1 LYS 526 H -0.03 0.54 -0.10 -0.55 8.42 8.27 2jibB1 LYS 526 HA -0.05 0.06 0.42 -0.75 4.32 3.99 2jibB1 LYS 526 HB2 -0.00 0.05 0.13 -0.04 1.87 2.00 2jibB1 LYS 526 HB3 -0.01 0.02 0.20 -0.04 1.79 1.96 2jibB1 LYS 526 HG2 0.02 -0.00 -0.27 -0.04 1.46 1.17 2jibB1 LYS 526 HG3 0.04 0.02 -0.01 -0.04 1.46 1.48 2jibB1 LYS 526 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2jibB1 LYS 526 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2jibB1 LYS 526 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2jibB1 LYS 526 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 2jibB1 ALA 527 H -0.03 0.49 -0.08 -0.55 8.40 8.24 2jibB1 ALA 527 HA -0.01 0.07 0.42 -0.75 4.34 4.06 2jibB1 ALA 527 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2jibB1 ALA 528 H -0.10 0.45 -0.22 -0.55 8.40 7.99 2jibB1 ALA 528 HA -0.32 0.03 0.32 -0.75 4.34 3.62 2jibB1 ALA 528 HB3 -0.39 0.00 0.03 -0.04 1.41 1.01 2jibB1 LEU 529 H -0.23 0.57 -0.21 -0.55 8.37 7.95 2jibB1 LEU 529 HA -0.34 -0.01 0.44 -0.75 4.35 3.68 2jibB1 LEU 529 HB2 -0.27 -0.04 0.05 -0.04 1.64 1.34 2jibB1 LEU 529 HB3 -0.31 0.11 0.10 -0.04 1.64 1.50 2jibB1 LEU 529 HG -1.22 0.06 -0.25 -0.04 1.64 0.19 2jibB1 LEU 529 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.49 2jibB1 LEU 529 HD23 -0.28 -0.00 -0.12 -0.04 0.89 0.44 2jibB1 GLU 530 H -0.16 0.54 -0.10 -0.55 8.60 8.33 2jibB1 GLU 530 HA 0.06 0.07 0.44 -0.75 4.29 4.10 2jibB1 GLU 530 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 2jibB1 GLU 530 HB3 0.09 -0.02 -0.01 -0.04 1.99 2.01 2jibB1 GLU 530 HG2 0.35 0.00 0.02 -0.04 2.34 2.67 2jibB1 GLU 530 HG3 0.06 0.15 0.08 -0.04 2.34 2.59 2jibB1 GLU 531 H -0.08 0.51 -0.17 -0.55 8.60 8.32 2jibB1 GLU 531 HA 0.03 0.06 0.42 -0.75 4.29 4.04 2jibB1 GLU 531 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 2jibB1 GLU 531 HB3 0.10 -0.03 -0.05 -0.04 1.99 1.97 2jibB1 GLU 531 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 2jibB1 GLU 531 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2jibB1 ALA 532 H -0.20 0.54 -0.17 -0.55 8.40 8.02 2jibB1 ALA 532 HA 0.04 0.01 0.34 -0.75 4.34 3.97 2jibB1 ALA 532 HB3 -0.22 -0.01 0.05 -0.04 1.41 1.18 2jibB1 VAL 533 H -0.12 0.56 -0.10 -0.55 8.24 8.03 2jibB1 VAL 533 HA 0.02 0.04 0.30 -0.75 4.13 3.74 2jibB1 VAL 533 HB 0.12 0.05 0.09 -0.04 2.12 2.35 2jibB1 VAL 533 HG13 0.25 0.01 -0.16 -0.04 0.97 1.02 2jibB1 VAL 533 HG23 -0.13 0.00 -0.02 -0.04 0.95 0.75 2jibB1 ALA 534 H 0.05 0.34 -0.31 -0.55 8.40 7.94 2jibB1 ALA 534 HA 0.07 0.06 0.33 -0.75 4.34 4.04 2jibB1 ALA 534 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 2jibB1 SER 535 H 0.05 0.40 -0.31 -0.55 8.46 8.05 2jibB1 SER 535 HA 0.05 -0.04 0.45 -0.75 4.49 4.19 2jibB1 SER 535 HB2 0.06 -0.09 0.01 -0.04 3.95 3.88 2jibB1 SER 535 HB3 0.07 0.03 0.10 -0.04 3.93 4.08 2jibB1 GLY 536 H 0.05 0.31 -0.27 -0.55 8.43 7.98 2jibB1 GLY 536 HA2 0.05 0.04 0.26 -0.51 4.01 3.86 2jibB1 GLY 536 HA3 0.05 0.07 0.52 -0.51 4.01 4.14 2jibB1 LYS 537 H 0.05 0.17 -0.03 -0.55 8.42 8.06 2jibB1 LYS 537 HA 0.05 0.30 0.65 -0.75 4.32 4.57 2jibB1 LYS 537 HB2 0.06 -0.11 -0.16 -0.04 1.87 1.61 2jibB1 LYS 537 HB3 0.05 0.03 -0.06 -0.04 1.79 1.78 2jibB1 LYS 537 HG2 0.04 0.06 -0.11 -0.04 1.46 1.41 2jibB1 LYS 537 HG3 0.04 0.14 -0.57 -0.04 1.46 1.03 2jibB1 LYS 537 HD2 0.04 -0.06 -0.11 -0.04 1.69 1.53 2jibB1 LYS 537 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 2jibB1 LYS 537 HE2 0.03 0.07 -0.05 -0.04 2.99 3.01 2jibB1 LYS 537 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.84 2jibB1 PRO 538 HA 0.06 0.18 0.72 -0.51 4.44 4.90 2jibB1 PRO 538 HB2 0.08 -0.15 -0.01 -0.04 2.28 2.16 2jibB1 PRO 538 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 2jibB1 PRO 538 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 2jibB1 PRO 538 HG3 0.06 0.06 0.14 -0.04 2.03 2.25 2jibB1 PRO 538 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 2jibB1 PRO 538 HD3 0.06 0.24 -0.09 -0.04 3.65 3.82 2jibB1 CYS 539 H 0.06 0.77 0.53 -0.55 8.50 9.31 2jibB1 CYS 539 HA 0.12 0.13 0.97 -0.75 4.58 5.05 2jibB1 CYS 539 HB2 0.05 -0.06 0.05 -0.04 2.97 2.96 2jibB1 CYS 539 HB3 0.22 -0.06 0.04 -0.04 2.97 3.14 2jibB1 LEU 540 H 0.15 0.69 0.35 -0.55 8.37 9.02 2jibB1 LEU 540 HA 0.01 0.16 0.79 -0.75 4.35 4.56 2jibB1 LEU 540 HB2 0.05 0.05 -0.03 -0.04 1.64 1.66 2jibB1 LEU 540 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 2jibB1 LEU 540 HG -0.10 0.19 0.00 -0.04 1.64 1.68 2jibB1 LEU 540 HD13 -0.14 -0.00 -0.09 -0.04 0.93 0.66 2jibB1 LEU 540 HD23 0.00 -0.04 -0.54 -0.04 0.89 0.26 2jibB1 ILE 541 H -0.04 0.78 0.25 -0.55 8.25 8.69 2jibB1 ILE 541 HA 0.08 0.12 0.89 -0.75 4.18 4.52 2jibB1 ILE 541 HB -0.09 -0.01 0.12 -0.04 1.89 1.86 2jibB1 ILE 541 HG12 -0.39 0.01 -0.20 -0.04 1.49 0.86 2jibB1 ILE 541 HG13 -0.17 -0.01 -0.37 -0.04 1.21 0.62 2jibB1 ILE 541 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.55 2jibB1 ILE 541 HD13 -0.28 0.05 -0.27 -0.04 0.88 0.35 2jibB1 ASN 542 H 0.05 0.79 0.19 -0.55 8.53 9.01 2jibB1 ASN 542 HA -0.02 0.05 0.69 -0.75 4.76 4.73 2jibB1 ASN 542 HB2 0.05 -0.11 0.17 -0.04 2.88 2.96 2jibB1 ASN 542 HB3 0.04 -0.00 0.40 -0.04 2.79 3.18 2jibB1 ASN 542 HD21 0.06 0.40 0.16 -0.04 7.03 7.60 2jibB1 ASN 542 HD22 0.03 -0.07 0.14 -0.04 7.74 7.80 2jibB1 ALA 543 H -0.05 0.45 0.24 -0.55 8.40 8.50 2jibB1 ALA 543 HA -0.03 0.04 0.52 -0.75 4.34 4.12 2jibB1 ALA 543 HB3 -0.06 0.02 0.00 -0.04 1.41 1.33 2jibB1 MET 544 H -0.03 0.59 0.35 -0.55 8.47 8.84 2jibB1 MET 544 HA -0.02 0.15 0.63 -0.75 4.52 4.52 2jibB1 MET 544 HB2 -0.02 -0.16 0.29 -0.04 2.15 2.21 2jibB1 MET 544 HB3 -0.01 0.18 0.11 -0.04 2.03 2.26 2jibB1 MET 544 HG2 -0.00 0.04 0.06 -0.04 2.63 2.68 2jibB1 MET 544 HG3 -0.00 -0.04 0.04 -0.04 2.56 2.51 2jibB1 MET 544 HE3 0.01 0.05 0.04 -0.04 2.10 2.16 2jibB1 ILE 545 H -0.05 0.46 0.08 -0.55 8.25 8.19 2jibB1 ILE 545 HA -0.12 0.13 0.61 -0.75 4.18 4.04 2jibB1 ILE 545 HB -0.14 -0.07 -0.39 -0.04 1.89 1.25 2jibB1 ILE 545 HG12 -0.13 0.14 -0.41 -0.04 1.49 1.06 2jibB1 ILE 545 HG13 -0.28 -0.10 -0.29 -0.04 1.21 0.49 2jibB1 ILE 545 HG23 -0.49 0.03 -0.21 -0.04 0.93 0.21 2jibB1 ILE 545 HD13 -0.21 0.02 -0.43 -0.04 0.88 0.21 2jibB1 ASP 546 H -0.08 0.88 0.12 -0.55 8.40 8.76 2jibB1 ASP 546 HA -0.02 0.16 0.54 -0.75 4.63 4.56 2jibB1 ASP 546 HB2 -0.02 0.18 -0.03 -0.04 2.71 2.79 2jibB1 ASP 546 HB3 -0.01 -0.13 0.14 -0.04 2.70 2.65 2jibB1 PRO 547 HA 0.03 0.14 0.60 -0.51 4.44 4.71 2jibB1 PRO 547 HB2 0.02 -0.00 -0.05 -0.04 2.28 2.20 2jibB1 PRO 547 HB3 0.03 0.03 0.04 -0.04 2.02 2.07 2jibB1 PRO 547 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2jibB1 PRO 547 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2jibB1 PRO 547 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 2jibB1 PRO 547 HD3 -0.00 0.33 0.35 -0.04 3.65 4.28 2jibB1 ASP 548 H 0.02 0.11 -0.35 -0.55 8.40 7.64 2jibB1 ASP 548 HA 0.05 0.15 0.80 -0.75 4.63 4.87 2jibB1 ASP 548 HB2 0.02 -0.02 0.02 -0.04 2.71 2.70 2jibB1 ASP 548 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 2jibB1 ALA 549 H 0.06 0.54 -0.24 -0.55 8.40 8.21 2jibB1 ALA 549 HA 0.08 0.07 0.29 -0.75 4.34 4.02 2jibB1 ALA 549 HB3 0.06 -0.05 0.14 -0.04 1.41 1.52 2jibB1 GLY 550 H 0.21 0.11 -0.07 -0.55 8.43 8.14 2jibB1 GLY 550 HA2 0.10 -0.03 0.44 -0.51 4.01 4.00 2jibB1 GLY 550 HA3 0.17 0.10 0.36 -0.51 4.01 4.13 2jibB1 VAL 551 H -0.03 0.00 0.20 -0.55 8.24 7.86 2jibB1 VAL 551 HA -0.00 0.26 0.81 -0.75 4.13 4.44 2jibB1 VAL 551 HB -0.05 0.04 0.10 -0.04 2.12 2.17 2jibB1 VAL 551 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.89 2jibB1 VAL 551 HG23 -0.08 -0.01 -0.10 -0.04 0.95 0.72 2jibB1 GLU 552 H -0.09 0.22 0.11 -0.55 8.60 8.29 2jibB1 GLU 552 HA -0.58 -0.04 0.43 -0.75 4.29 3.34 2jibB1 GLU 552 HB2 -0.09 0.03 0.12 -0.04 2.09 2.12 2jibB1 GLU 552 HB3 -0.15 0.05 0.16 -0.04 1.99 2.01 2jibB1 GLU 552 HG2 -0.12 0.09 -0.03 -0.04 2.34 2.23 2jibB1 GLU 552 HG3 -0.45 -0.01 -0.17 -0.04 2.34 1.67 2jibB1 SER 553 H -2.02 0.07 0.22 -0.55 8.46 6.18 2jibB1 SER 553 HA -0.34 -0.09 0.31 -0.75 4.49 3.61 2jibB1 SER 553 HB2 -0.21 0.22 -0.32 -0.04 3.95 3.59 2jibB1 SER 553 HB3 -0.10 0.01 -0.00 -0.04 3.93 3.80 2jibB1 GLY 554 H -0.19 0.30 -0.52 -0.55 8.43 7.48 2jibB1 GLY 554 HA2 -0.10 0.01 0.20 -0.51 4.01 3.61 2jibB1 GLY 554 HA3 -0.07 -0.04 0.32 -0.51 4.01 3.71 2jibB1 ARG 555 H -0.03 0.10 0.17 -0.55 8.46 8.15 2jibB1 ARG 555 HA -0.03 0.10 0.39 -0.75 4.34 4.05 2jibB1 ARG 555 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2jibB1 ARG 555 HB3 -0.01 0.07 0.06 -0.04 1.80 1.88 2jibB1 ARG 555 HG2 -0.04 -0.14 0.06 -0.04 1.67 1.51 2jibB1 ARG 555 HG3 -0.03 0.07 0.04 -0.04 1.67 1.71 2jibB1 ARG 555 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2jibB1 ARG 555 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 2jibB1 ILE 556 H 0.00 0.26 -0.22 -0.55 8.25 7.74 2jibB1 ILE 556 HA 0.04 0.18 0.77 -0.75 4.18 4.42 2jibB1 ILE 556 HB 0.11 -0.00 0.15 -0.04 1.89 2.10 2jibB1 ILE 556 HG12 0.07 -0.01 0.11 -0.04 1.49 1.62 2jibB1 ILE 556 HG13 0.02 0.01 0.03 -0.04 1.21 1.23 2jibB1 ILE 556 HG23 0.22 -0.00 -0.05 -0.04 0.93 1.06 2jibB1 ILE 556 HD13 0.13 -0.00 0.03 -0.04 0.88 0.99 2jibB1 LYS 557 H -0.04 0.30 -0.57 -0.55 8.42 7.56 2jibB1 LYS 557 HA -0.10 0.06 0.33 -0.75 4.32 3.85 2jibB1 LYS 557 HB2 -0.08 0.23 0.07 -0.04 1.87 2.05 2jibB1 LYS 557 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 2jibB1 LYS 557 HG2 -0.05 -0.02 -0.16 -0.04 1.46 1.19 2jibB1 LYS 557 HG3 -0.11 -0.02 0.06 -0.04 1.46 1.35 2jibB1 LYS 557 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 2jibB1 LYS 557 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2jibB1 LYS 557 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.91 2jibB1 LYS 557 HE3 -0.05 -0.13 0.05 -0.04 2.99 2.81 2jibB1 SER 558 H -0.01 0.13 -0.12 -0.55 8.46 7.92 2jibB1 SER 558 HA -0.00 0.08 0.31 -0.75 4.49 4.13 2jibB1 SER 558 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 2jibB1 SER 558 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 2jibB1 LEU 559 H 0.01 0.12 -0.59 -0.55 8.37 7.36 2jibB1 LEU 559 HA 0.02 0.09 0.49 -0.75 4.35 4.20 2jibB1 LEU 559 HB2 -0.00 0.09 -0.03 -0.04 1.64 1.66 2jibB1 LEU 559 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.65 2jibB1 LEU 559 HG 0.07 -0.06 -0.00 -0.04 1.64 1.61 2jibB1 LEU 559 HD13 0.11 -0.01 0.00 -0.04 0.93 1.00 2jibB1 LEU 559 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 2jibB1 ASN 560 H -0.02 0.49 -0.31 -0.55 8.53 8.15 2jibB1 ASN 560 HA -0.01 -0.02 0.56 -0.75 4.76 4.53 2jibB1 ASN 560 HB2 -0.03 0.22 0.10 -0.04 2.88 3.13 2jibB1 ASN 560 HB3 -0.01 -0.02 -0.11 -0.04 2.79 2.61 2jibB1 ASN 560 HD21 -0.14 -0.18 -0.11 -0.04 7.03 6.55 2jibB1 ASN 560 HD22 -0.09 0.23 0.07 -0.04 7.74 7.91 2jibB1 VAL 561 H -0.01 0.09 0.16 -0.55 8.24 7.94 2jibB1 VAL 561 HA -0.00 0.18 0.83 -0.75 4.13 4.38 2jibB1 VAL 561 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 2jibB1 VAL 561 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2jibB1 VAL 561 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 2jibB1 VAL 562 H -0.00 0.26 0.13 -0.55 8.24 8.07 2jibB1 VAL 562 HA 0.00 0.12 0.82 -0.75 4.13 4.32 2jibB1 VAL 562 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 2jibB1 VAL 562 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 2jibB1 VAL 562 HG23 -0.00 0.01 -0.28 -0.04 0.95 0.64 2jibB1 SER 563 H 0.00 0.14 0.14 -0.55 8.46 8.20 2jibB1 SER 563 HA 0.00 0.08 0.72 -0.75 4.49 4.53 2jibB1 SER 563 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2jibB1 SER 563 HB3 0.00 0.04 0.13 -0.04 3.93 4.07 2jibB1 LYS 564 H 0.00 0.15 0.16 -0.55 8.42 8.18 2jibB1 LYS 564 HA 0.00 0.21 0.79 -0.75 4.32 4.57 2jibB1 LYS 564 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2jibB1 LYS 564 HB3 0.00 0.00 0.14 -0.04 1.79 1.90 2jibB1 LYS 564 HG2 0.00 0.03 -0.13 -0.04 1.46 1.33 2jibB1 LYS 564 HG3 0.00 0.08 -0.07 -0.04 1.46 1.42 2jibB1 LYS 564 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2jibB1 LYS 564 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2jibB1 LYS 564 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2jibB1 LYS 564 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jibB1 VAL 565 H 0.00 0.04 -0.16 -0.55 8.24 7.57 2jibB1 VAL 565 HA 0.00 0.29 0.73 -0.75 4.13 4.39 2jibB1 VAL 565 HB 0.00 0.05 0.05 -0.04 2.12 2.18 2jibB1 VAL 565 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 2jibB1 VAL 565 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83