============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 32 0.840 47.179 -32.348 -27.242 -99.200 -91.000 TRP 35 1.040 53.185 -44.413 -30.624 -99.200 -91.000 TRP6 35 1.020 54.182 -44.642 -32.772 -99.200 -91.000 TYR 36 0.840 44.915 -46.341 -31.921 -99.200 -91.000 TYR 49 0.840 46.029 -42.720 -22.524 -99.200 -91.000 PHE 50 1.000 49.147 -35.668 -22.934 -99.200 -91.000 HIS 55 0.900 43.855 -48.476 -22.722 -99.200 -91.000 PHE 62 1.000 53.949 -53.378 -26.842 -99.200 -91.000 PHE 71 1.000 55.053 -36.829 -31.240 -99.200 -91.000 PHE 83 1.000 52.770 -60.761 -38.026 -99.200 -91.000 TYR 86 0.840 53.324 -52.827 -33.135 -99.200 -91.000 TYR 87 0.840 48.067 -49.011 -39.147 -99.200 -91.000 TYR 91 0.840 45.147 -36.843 -28.611 -99.200 -91.000 TRP 96 1.040 40.293 -37.403 -34.141 -99.200 -91.000 TRP6 96 1.020 40.878 -35.181 -33.530 -99.200 -91.000 PHE 98 1.000 44.006 -43.740 -37.660 -99.200 -91.000 PHE 116 1.000 51.457 -82.565 -44.498 -99.200 -91.000 PHE 118 1.000 45.558 -82.446 -48.369 -99.200 -91.000 PHE 139 1.000 57.372 -72.580 -44.766 -99.200 -91.000 TYR 140 0.840 62.038 -67.218 -39.866 -99.200 -91.000 TRP 148 1.040 52.528 -76.992 -58.470 -99.200 -91.000 TRP6 148 1.020 51.397 -78.646 -57.179 -99.200 -91.000 TYR 173 0.840 56.361 -66.116 -42.217 -99.200 -91.000 TYR 186 0.840 43.761 -84.988 -62.414 -99.200 -91.000 HIS 189 0.900 49.510 -84.453 -68.375 -99.200 -91.000 TYR 192 0.840 48.326 -84.969 -61.896 -99.200 -91.000 HIS 198 0.900 62.326 -73.299 -45.711 -99.200 -91.000 PHE 209 1.000 47.676 -87.084 -56.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj1J1 ASP 1 HA 0.03 -0.00 0.16 -0.75 4.63 4.06 1bj1J1 ASP 1 HB2 0.02 -0.07 0.05 -0.04 2.71 2.68 1bj1J1 ASP 1 HB3 0.03 0.06 -0.08 -0.04 2.70 2.67 1bj1J1 ILE 2 H 0.05 0.13 0.02 -0.55 8.25 7.89 1bj1J1 ILE 2 HA 0.03 0.04 0.49 -0.75 4.18 3.98 1bj1J1 ILE 2 HB 0.04 0.02 0.07 -0.04 1.89 1.98 1bj1J1 ILE 2 HG12 0.04 0.02 -0.07 -0.04 1.49 1.43 1bj1J1 ILE 2 HG13 0.05 0.07 -0.02 -0.04 1.21 1.27 1bj1J1 ILE 2 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 1bj1J1 ILE 2 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1bj1J1 GLN 3 H 0.03 0.07 0.20 -0.55 8.47 8.23 1bj1J1 GLN 3 HA 0.04 0.21 0.93 -0.75 4.36 4.78 1bj1J1 GLN 3 HB2 0.03 0.12 0.01 -0.04 2.15 2.27 1bj1J1 GLN 3 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 1bj1J1 GLN 3 HG2 0.04 0.01 -0.20 -0.04 2.40 2.21 1bj1J1 GLN 3 HG3 0.04 0.04 0.05 -0.04 2.39 2.49 1bj1J1 GLN 3 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1bj1J1 GLN 3 HE22 0.04 0.02 -0.00 -0.04 7.69 7.71 1bj1J1 MET 4 H 0.04 0.28 0.07 -0.55 8.47 8.30 1bj1J1 MET 4 HA 0.02 0.19 0.76 -0.75 4.52 4.74 1bj1J1 MET 4 HB2 0.03 0.13 -0.23 -0.04 2.15 2.04 1bj1J1 MET 4 HB3 -0.02 -0.06 -0.21 -0.04 2.03 1.70 1bj1J1 MET 4 HG2 -0.02 0.07 -0.28 -0.04 2.63 2.36 1bj1J1 MET 4 HG3 -0.09 -0.02 -0.32 -0.04 2.56 2.09 1bj1J1 MET 4 HE3 -0.21 -0.01 -0.27 -0.04 2.10 1.58 1bj1J1 THR 5 H 0.06 0.70 0.32 -0.55 8.28 8.81 1bj1J1 THR 5 HA 0.06 0.14 1.10 -0.75 4.39 4.94 1bj1J1 THR 5 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1bj1J1 THR 5 HG23 0.05 0.01 -0.09 -0.04 1.22 1.16 1bj1J1 GLN 6 H 0.08 0.12 0.21 -0.55 8.47 8.33 1bj1J1 GLN 6 HA 0.14 0.33 0.98 -0.75 4.36 5.06 1bj1J1 GLN 6 HB2 0.11 -0.25 0.09 -0.04 2.15 2.06 1bj1J1 GLN 6 HB3 0.10 0.14 -0.08 -0.04 2.02 2.14 1bj1J1 GLN 6 HG2 0.22 0.15 -0.09 -0.04 2.40 2.64 1bj1J1 GLN 6 HG3 0.25 0.02 -0.01 -0.04 2.39 2.60 1bj1J1 GLN 6 HE21 0.19 0.45 -0.11 -0.04 6.97 7.47 1bj1J1 GLN 6 HE22 0.30 0.06 -0.23 -0.04 7.69 7.78 1bj1J1 SER 7 H 0.14 0.70 0.32 -0.55 8.46 9.07 1bj1J1 SER 7 HA 0.07 0.00 0.46 -0.75 4.49 4.26 1bj1J1 SER 7 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 1bj1J1 SER 7 HB3 0.06 0.09 -0.18 -0.04 3.93 3.86 1bj1J1 PRO 8 HA 0.04 0.05 0.43 -0.51 4.44 4.46 1bj1J1 PRO 8 HB2 0.03 0.08 0.14 -0.04 2.28 2.50 1bj1J1 PRO 8 HB3 0.03 0.02 0.17 -0.04 2.02 2.19 1bj1J1 PRO 8 HG2 0.03 -0.01 -0.12 -0.04 2.03 1.89 1bj1J1 PRO 8 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1bj1J1 PRO 8 HD2 0.02 0.13 0.61 -0.04 3.68 4.41 1bj1J1 PRO 8 HD3 0.03 0.08 0.04 -0.04 3.65 3.76 1bj1J1 SER 9 H 0.04 0.11 0.21 -0.55 8.46 8.27 1bj1J1 SER 9 HA 0.04 0.27 0.56 -0.75 4.49 4.60 1bj1J1 SER 9 HB2 0.04 -0.06 0.18 -0.04 3.95 4.06 1bj1J1 SER 9 HB3 0.04 0.00 0.01 -0.04 3.93 3.93 1bj1J1 SER 10 H 0.04 0.16 0.04 -0.55 8.46 8.15 1bj1J1 SER 10 HA 0.05 0.19 0.59 -0.75 4.49 4.56 1bj1J1 SER 10 HB2 0.07 0.05 0.13 -0.04 3.95 4.16 1bj1J1 SER 10 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 1bj1J1 LEU 11 H 0.07 0.72 0.39 -0.55 8.37 9.00 1bj1J1 LEU 11 HA 0.05 0.08 0.53 -0.75 4.35 4.25 1bj1J1 LEU 11 HB2 0.02 0.00 0.16 -0.04 1.64 1.79 1bj1J1 LEU 11 HB3 0.03 0.07 -0.07 -0.04 1.64 1.62 1bj1J1 LEU 11 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 1bj1J1 LEU 11 HD13 0.01 -0.00 -0.28 -0.04 0.93 0.62 1bj1J1 LEU 11 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1bj1J1 SER 12 H 0.05 0.22 0.19 -0.55 8.46 8.37 1bj1J1 SER 12 HA 0.10 0.48 1.02 -0.75 4.49 5.34 1bj1J1 SER 12 HB2 0.09 -0.04 -0.07 -0.04 3.95 3.88 1bj1J1 SER 12 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 1bj1J1 ALA 13 H 0.07 0.61 0.37 -0.55 8.40 8.90 1bj1J1 ALA 13 HA 0.03 0.11 0.67 -0.75 4.34 4.40 1bj1J1 ALA 13 HB3 0.01 0.02 -0.09 -0.04 1.41 1.30 1bj1J1 SER 14 H 0.00 0.13 0.16 -0.55 8.46 8.20 1bj1J1 SER 14 HA -0.02 0.32 0.88 -0.75 4.49 4.91 1bj1J1 SER 14 HB2 -0.01 0.00 -0.02 -0.04 3.95 3.88 1bj1J1 SER 14 HB3 -0.02 0.05 0.14 -0.04 3.93 4.05 1bj1J1 VAL 15 H -0.03 0.17 0.15 -0.55 8.24 7.98 1bj1J1 VAL 15 HA -0.02 0.21 0.41 -0.75 4.13 3.97 1bj1J1 VAL 15 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 1bj1J1 VAL 15 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.92 1bj1J1 VAL 15 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.84 1bj1J1 GLY 16 H -0.04 0.51 0.24 -0.55 8.43 8.59 1bj1J1 GLY 16 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 1bj1J1 GLY 16 HA3 -0.03 0.14 0.76 -0.51 4.01 4.38 1bj1J1 ASP 17 H -0.03 0.47 -0.08 -0.55 8.40 8.21 1bj1J1 ASP 17 HA -0.03 0.07 0.45 -0.75 4.63 4.37 1bj1J1 ASP 17 HB2 -0.03 0.13 0.09 -0.04 2.71 2.86 1bj1J1 ASP 17 HB3 -0.03 0.04 -0.06 -0.04 2.70 2.61 1bj1J1 ARG 18 H -0.04 0.13 0.17 -0.55 8.46 8.16 1bj1J1 ARG 18 HA -0.09 0.33 0.74 -0.75 4.34 4.57 1bj1J1 ARG 18 HB2 -0.05 0.09 0.15 -0.04 1.90 2.04 1bj1J1 ARG 18 HB3 -0.05 -0.10 0.20 -0.04 1.80 1.81 1bj1J1 ARG 18 HG2 -0.07 -0.03 -0.16 -0.04 1.67 1.37 1bj1J1 ARG 18 HG3 -0.08 0.03 0.07 -0.04 1.67 1.66 1bj1J1 ARG 18 HD2 -0.05 0.02 0.03 -0.04 3.22 3.19 1bj1J1 ARG 18 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.07 1bj1J1 VAL 19 H -0.11 0.57 0.19 -0.55 8.24 8.34 1bj1J1 VAL 19 HA -0.06 0.14 0.84 -0.75 4.13 4.29 1bj1J1 VAL 19 HB -0.12 -0.01 0.02 -0.04 2.12 1.97 1bj1J1 VAL 19 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.61 1bj1J1 VAL 19 HG23 -0.04 -0.00 -0.29 -0.04 0.95 0.57 1bj1J1 THR 20 H -0.07 0.22 0.16 -0.55 8.28 8.04 1bj1J1 THR 20 HA -0.15 0.33 1.04 -0.75 4.39 4.85 1bj1J1 THR 20 HB -0.08 0.04 -0.05 -0.04 4.32 4.19 1bj1J1 THR 20 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.86 1bj1J1 ILE 21 H -0.23 0.73 0.32 -0.55 8.25 8.53 1bj1J1 ILE 21 HA -0.03 0.19 0.97 -0.75 4.18 4.56 1bj1J1 ILE 21 HB -0.39 -0.07 0.06 -0.04 1.89 1.45 1bj1J1 ILE 21 HG12 -0.06 0.07 -0.14 -0.04 1.49 1.32 1bj1J1 ILE 21 HG13 -0.18 -0.12 -0.51 -0.04 1.21 0.35 1bj1J1 ILE 21 HG23 0.13 0.02 -0.14 -0.04 0.93 0.90 1bj1J1 ILE 21 HD13 -0.27 -0.01 -0.16 -0.04 0.88 0.40 1bj1J1 THR 22 H 0.09 0.74 0.43 -0.55 8.28 9.00 1bj1J1 THR 22 HA 0.20 0.26 1.13 -0.75 4.39 5.23 1bj1J1 THR 22 HB 0.09 0.03 0.11 -0.04 4.32 4.51 1bj1J1 THR 22 HG23 0.10 -0.00 -0.06 -0.04 1.22 1.22 1bj1J1 CYS 23 H 0.29 0.55 0.40 -0.55 8.50 9.19 1bj1J1 CYS 23 HA 0.18 0.25 0.92 -0.75 4.58 5.18 1bj1J1 CYS 23 HB2 0.23 0.01 -0.25 -0.04 2.97 2.91 1bj1J1 CYS 23 HB3 0.33 -0.01 -0.05 -0.04 2.97 3.20 1bj1J1 SER 24 H 0.11 0.52 0.30 -0.55 8.46 8.84 1bj1J1 SER 24 HA 0.14 0.48 1.16 -0.75 4.49 5.52 1bj1J1 SER 24 HB2 0.08 -0.04 -0.08 -0.04 3.95 3.87 1bj1J1 SER 24 HB3 0.07 -0.02 0.18 -0.04 3.93 4.12 1bj1J1 ALA 25 H 0.15 0.54 0.33 -0.55 8.40 8.88 1bj1J1 ALA 25 HA 0.05 0.14 0.86 -0.75 4.34 4.64 1bj1J1 ALA 25 HB3 0.10 -0.02 0.13 -0.04 1.41 1.57 1bj1J1 SER 26 H 0.04 0.33 0.29 -0.55 8.46 8.57 1bj1J1 SER 26 HA 0.04 0.08 0.40 -0.75 4.49 4.26 1bj1J1 SER 26 HB2 0.03 0.01 0.19 -0.04 3.95 4.14 1bj1J1 SER 26 HB3 0.03 0.11 0.24 -0.04 3.93 4.27 1bj1J1 GLN 27 H 0.04 0.16 -0.37 -0.55 8.47 7.75 1bj1J1 GLN 27 HA 0.03 0.11 0.45 -0.75 4.36 4.20 1bj1J1 GLN 27 HB2 0.03 -0.04 0.11 -0.04 2.15 2.20 1bj1J1 GLN 27 HB3 0.03 0.14 -0.12 -0.04 2.02 2.03 1bj1J1 GLN 27 HG2 0.03 -0.13 -0.16 -0.04 2.40 2.11 1bj1J1 GLN 27 HG3 0.04 0.05 -0.32 -0.04 2.39 2.12 1bj1J1 GLN 27 HE21 0.04 0.02 -0.07 -0.04 6.97 6.91 1bj1J1 GLN 27 HE22 0.04 0.05 -0.10 -0.04 7.69 7.64 1bj1J1 ASP 28 H 0.03 0.14 0.08 -0.55 8.40 8.10 1bj1J1 ASP 28 HA 0.05 0.14 0.42 -0.75 4.63 4.49 1bj1J1 ASP 28 HB2 0.02 0.03 0.11 -0.04 2.71 2.82 1bj1J1 ASP 28 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 1bj1J1 ILE 29 H 0.10 0.57 0.30 -0.55 8.25 8.67 1bj1J1 ILE 29 HA 0.05 0.21 0.81 -0.75 4.18 4.49 1bj1J1 ILE 29 HB -0.05 -0.10 0.16 -0.04 1.89 1.87 1bj1J1 ILE 29 HG12 0.19 0.29 0.02 -0.04 1.49 1.96 1bj1J1 ILE 29 HG13 0.01 -0.10 -0.48 -0.04 1.21 0.61 1bj1J1 ILE 29 HG23 0.01 0.08 -0.11 -0.04 0.93 0.87 1bj1J1 ILE 29 HD13 -0.45 0.02 -0.19 -0.04 0.88 0.21 1bj1J1 SER 30 H 0.02 0.07 -0.10 -0.55 8.46 7.90 1bj1J1 SER 30 HA -0.06 0.02 0.35 -0.75 4.49 4.05 1bj1J1 SER 30 HB2 -0.45 0.16 0.04 -0.04 3.95 3.66 1bj1J1 SER 30 HB3 -0.33 -0.02 0.20 -0.04 3.93 3.74 1bj1J1 ASN 31 H -0.55 0.17 0.18 -0.55 8.53 7.78 1bj1J1 ASN 31 HA 0.11 0.23 0.79 -0.75 4.76 5.14 1bj1J1 ASN 31 HB2 -0.22 -0.01 0.06 -0.04 2.88 2.67 1bj1J1 ASN 31 HB3 -0.42 0.03 0.07 -0.04 2.79 2.44 1bj1J1 ASN 31 HD21 -0.16 0.04 0.00 -0.04 7.03 6.87 1bj1J1 ASN 31 HD22 -0.29 -0.01 -0.01 -0.04 7.74 7.39 1bj1J1 TYR 32 H -0.33 0.52 -0.06 -0.55 8.29 7.86 1bj1J1 TYR 32 HA -0.60 0.08 0.60 -0.75 4.56 3.88 1bj1J1 TYR 32 HB2 -0.47 0.11 0.19 -0.04 3.06 2.86 1bj1J1 TYR 32 HB3 -1.53 -0.07 -0.04 -0.04 2.98 1.29 1bj1J1 TYR 32 HD2 -0.22 0.02 -0.03 -0.04 7.15 6.88 1bj1J1 TYR 32 HE2 -0.12 0.03 -0.01 -0.04 6.85 6.70 1bj1J1 LEU 33 H -0.03 0.38 0.11 -0.55 8.37 8.29 1bj1J1 LEU 33 HA -0.28 0.36 0.91 -0.75 4.35 4.58 1bj1J1 LEU 33 HB2 -0.93 0.00 -0.37 -0.04 1.64 0.31 1bj1J1 LEU 33 HB3 -0.60 -0.02 -0.18 -0.04 1.64 0.80 1bj1J1 LEU 33 HG -0.62 0.09 -0.05 -0.04 1.64 1.01 1bj1J1 LEU 33 HD13 -0.75 -0.01 -0.25 -0.04 0.93 -0.12 1bj1J1 LEU 33 HD23 -0.82 -0.01 -0.31 -0.04 0.89 -0.29 1bj1J1 ASN 34 H -0.20 0.62 0.34 -0.55 8.53 8.74 1bj1J1 ASN 34 HA 0.00 0.17 0.87 -0.75 4.76 5.05 1bj1J1 ASN 34 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.80 1bj1J1 ASN 34 HB3 -0.23 0.11 0.11 -0.04 2.79 2.75 1bj1J1 ASN 34 HD21 -0.51 -0.01 -0.13 -0.04 7.03 6.34 1bj1J1 ASN 34 HD22 -0.09 0.05 -0.14 -0.04 7.74 7.52 1bj1J1 TRP 35 H 0.03 0.60 0.33 -0.55 7.97 8.39 1bj1J1 TRP 35 HA 0.11 0.31 1.10 -0.75 4.62 5.39 1bj1J1 TRP 35 HB2 -0.01 -0.09 0.05 -0.04 3.23 3.14 1bj1J1 TRP 35 HB3 0.08 0.06 -0.09 -0.04 3.23 3.23 1bj1J1 TRP 35 HD1 0.02 0.01 -0.28 -0.04 7.22 6.93 1bj1J1 TRP 35 HE1 0.08 0.05 -0.24 -0.04 10.20 10.05 1bj1J1 TRP 35 HE3 0.15 0.06 -0.28 -0.04 7.59 7.47 1bj1J1 TRP 35 HZ2 0.12 -0.01 -0.42 -0.04 7.44 7.09 1bj1J1 TRP 35 HZ3 0.09 0.00 -0.30 -0.04 7.13 6.88 1bj1J1 TRP 35 HH2 0.07 0.05 -0.49 -0.04 7.19 6.78 1bj1J1 TYR 36 H 0.54 0.70 0.39 -0.55 8.29 9.37 1bj1J1 TYR 36 HA 0.13 0.19 1.06 -0.75 4.56 5.18 1bj1J1 TYR 36 HB2 0.23 -0.04 -0.07 -0.04 3.06 3.14 1bj1J1 TYR 36 HB3 0.09 -0.02 -0.15 -0.04 2.98 2.86 1bj1J1 TYR 36 HD2 0.10 0.03 -0.47 -0.04 7.15 6.78 1bj1J1 TYR 36 HE2 -0.02 -0.01 -0.21 -0.04 6.85 6.57 1bj1J1 GLN 37 H 0.12 0.75 0.38 -0.55 8.47 9.17 1bj1J1 GLN 37 HA -0.30 0.22 1.01 -0.75 4.36 4.53 1bj1J1 GLN 37 HB2 -0.07 -0.03 -0.07 -0.04 2.15 1.94 1bj1J1 GLN 37 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 1bj1J1 GLN 37 HG2 -0.29 -0.01 -0.30 -0.04 2.40 1.76 1bj1J1 GLN 37 HG3 -0.81 0.01 -0.12 -0.04 2.39 1.43 1bj1J1 GLN 37 HE21 0.19 -0.00 -0.05 -0.04 6.97 7.07 1bj1J1 GLN 37 HE22 0.31 0.03 -0.11 -0.04 7.69 7.87 1bj1J1 GLN 38 H -0.22 0.68 0.31 -0.55 8.47 8.69 1bj1J1 GLN 38 HA -0.04 0.20 0.96 -0.75 4.36 4.72 1bj1J1 GLN 38 HB2 0.06 -0.10 -0.16 -0.04 2.15 1.91 1bj1J1 GLN 38 HB3 0.08 -0.03 0.08 -0.04 2.02 2.10 1bj1J1 GLN 38 HG2 -0.02 0.12 -0.30 -0.04 2.40 2.15 1bj1J1 GLN 38 HG3 -0.03 0.04 -0.37 -0.04 2.39 1.98 1bj1J1 GLN 38 HE21 -0.10 -0.11 -0.02 -0.04 6.97 6.69 1bj1J1 GLN 38 HE22 -0.06 0.46 0.13 -0.04 7.69 8.18 1bj1J1 LYS 39 H -0.05 0.18 0.05 -0.55 8.42 8.05 1bj1J1 LYS 39 HA -0.11 0.18 0.84 -0.75 4.32 4.47 1bj1J1 LYS 39 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 1bj1J1 LYS 39 HB3 0.03 0.04 0.10 -0.04 1.79 1.93 1bj1J1 LYS 39 HG2 -0.04 0.25 0.07 -0.04 1.46 1.70 1bj1J1 LYS 39 HG3 -0.07 -0.12 -0.15 -0.04 1.46 1.08 1bj1J1 LYS 39 HD2 0.01 -0.06 0.00 -0.04 1.69 1.61 1bj1J1 LYS 39 HD3 0.05 -0.05 0.04 -0.04 1.68 1.67 1bj1J1 LYS 39 HE2 0.07 0.06 0.03 -0.04 2.99 3.11 1bj1J1 LYS 39 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1bj1J1 PRO 40 HA 0.05 -0.02 0.45 -0.51 4.44 4.40 1bj1J1 PRO 40 HB2 0.10 0.01 0.11 -0.04 2.28 2.46 1bj1J1 PRO 40 HB3 0.11 0.01 0.08 -0.04 2.02 2.17 1bj1J1 PRO 40 HG2 0.39 0.04 0.08 -0.04 2.03 2.49 1bj1J1 PRO 40 HG3 0.23 0.04 0.09 -0.04 2.03 2.35 1bj1J1 PRO 40 HD2 0.16 0.12 0.20 -0.04 3.68 4.11 1bj1J1 PRO 40 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 1bj1J1 GLY 41 H 0.02 0.11 0.17 -0.55 8.43 8.19 1bj1J1 GLY 41 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1bj1J1 GLY 41 HA3 0.02 0.04 0.41 -0.51 4.01 3.96 1bj1J1 LYS 42 H 0.00 0.49 -0.42 -0.55 8.42 7.94 1bj1J1 LYS 42 HA -0.01 0.18 0.99 -0.75 4.32 4.73 1bj1J1 LYS 42 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 1bj1J1 LYS 42 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 1bj1J1 LYS 42 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 1bj1J1 LYS 42 HG3 0.01 0.17 -0.21 -0.04 1.46 1.39 1bj1J1 LYS 42 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1bj1J1 LYS 42 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1bj1J1 LYS 42 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1bj1J1 LYS 42 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1bj1J1 ALA 43 H -0.02 0.07 0.15 -0.55 8.40 8.06 1bj1J1 ALA 43 HA -0.06 0.11 0.59 -0.75 4.34 4.22 1bj1J1 ALA 43 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 1bj1J1 PRO 44 HA 0.00 0.16 0.41 -0.51 4.44 4.51 1bj1J1 PRO 44 HB2 -0.18 -0.03 -0.12 -0.04 2.28 1.92 1bj1J1 PRO 44 HB3 -0.05 -0.02 -0.10 -0.04 2.02 1.80 1bj1J1 PRO 44 HG2 -0.35 0.01 -0.01 -0.04 2.03 1.64 1bj1J1 PRO 44 HG3 -0.21 0.07 -0.02 -0.04 2.03 1.83 1bj1J1 PRO 44 HD2 -0.14 0.06 0.15 -0.04 3.68 3.71 1bj1J1 PRO 44 HD3 -0.13 0.15 0.20 -0.04 3.65 3.83 1bj1J1 LYS 45 H 0.12 0.41 0.27 -0.55 8.42 8.65 1bj1J1 LYS 45 HA 0.08 0.08 0.83 -0.75 4.32 4.56 1bj1J1 LYS 45 HB2 0.02 0.05 -0.05 -0.04 1.87 1.85 1bj1J1 LYS 45 HB3 0.01 0.08 0.19 -0.04 1.79 2.03 1bj1J1 LYS 45 HG2 -0.02 0.13 -0.31 -0.04 1.46 1.22 1bj1J1 LYS 45 HG3 0.00 -0.03 0.01 -0.04 1.46 1.41 1bj1J1 LYS 45 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1bj1J1 LYS 45 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1bj1J1 LYS 45 HE2 -0.03 0.06 -0.09 -0.04 2.99 2.88 1bj1J1 LYS 45 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1bj1J1 VAL 46 H 0.02 0.13 0.10 -0.55 8.24 7.94 1bj1J1 VAL 46 HA -0.43 0.09 0.64 -0.75 4.13 3.68 1bj1J1 VAL 46 HB -0.23 -0.02 0.04 -0.04 2.12 1.86 1bj1J1 VAL 46 HG13 -0.52 0.00 -0.04 -0.04 0.97 0.37 1bj1J1 VAL 46 HG23 -0.38 -0.01 -0.14 -0.04 0.95 0.38 1bj1J1 LEU 47 H -0.13 0.56 0.44 -0.55 8.37 8.70 1bj1J1 LEU 47 HA -0.06 0.19 0.89 -0.75 4.35 4.61 1bj1J1 LEU 47 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.60 1bj1J1 LEU 47 HB3 -0.20 -0.01 -0.06 -0.04 1.64 1.33 1bj1J1 LEU 47 HG -0.08 0.02 -0.11 -0.04 1.64 1.43 1bj1J1 LEU 47 HD13 -0.27 -0.01 -0.17 -0.04 0.93 0.44 1bj1J1 LEU 47 HD23 -0.40 0.03 -0.08 -0.04 0.89 0.40 1bj1J1 ILE 48 H 0.05 0.26 0.29 -0.55 8.25 8.31 1bj1J1 ILE 48 HA 0.08 0.35 0.81 -0.75 4.18 4.68 1bj1J1 ILE 48 HB 0.27 -0.11 -0.12 -0.04 1.89 1.90 1bj1J1 ILE 48 HG12 0.06 0.05 -0.40 -0.04 1.49 1.15 1bj1J1 ILE 48 HG13 0.07 0.11 -0.64 -0.04 1.21 0.71 1bj1J1 ILE 48 HG23 0.15 0.01 -0.53 -0.04 0.93 0.51 1bj1J1 ILE 48 HD13 0.04 -0.00 -0.46 -0.04 0.88 0.41 1bj1J1 TYR 49 H -0.22 0.64 0.20 -0.55 8.29 8.36 1bj1J1 TYR 49 HA 0.06 0.11 0.82 -0.75 4.56 4.80 1bj1J1 TYR 49 HB2 0.02 -0.06 0.08 -0.04 3.06 3.06 1bj1J1 TYR 49 HB3 -0.05 0.03 -0.10 -0.04 2.98 2.82 1bj1J1 TYR 49 HD2 0.11 -0.03 -0.21 -0.04 7.15 6.98 1bj1J1 TYR 49 HE2 0.13 -0.01 -0.14 -0.04 6.85 6.79 1bj1J1 PHE 50 H 0.49 0.12 0.09 -0.55 8.34 8.49 1bj1J1 PHE 50 HA 0.23 0.09 0.49 -0.75 4.62 4.68 1bj1J1 PHE 50 HB2 0.31 -0.03 -0.07 -0.04 3.15 3.32 1bj1J1 PHE 50 HB3 0.01 0.04 0.13 -0.04 3.06 3.21 1bj1J1 PHE 50 HD2 0.12 0.10 0.04 -0.04 7.28 7.49 1bj1J1 PHE 50 HE2 -0.09 -0.07 -0.04 -0.04 7.38 7.14 1bj1J1 PHE 50 HZ 0.03 -0.02 0.00 -0.04 7.32 7.30 1bj1J1 THR 51 H 0.13 0.63 0.00 -0.55 8.28 8.50 1bj1J1 THR 51 HA 0.14 -0.01 0.18 -0.75 4.39 3.95 1bj1J1 THR 51 HB -0.13 0.17 -0.03 -0.04 4.32 4.29 1bj1J1 THR 51 HG23 0.17 0.05 -0.37 -0.04 1.22 1.03 1bj1J1 SER 52 H -0.07 0.61 -0.14 -0.55 8.46 8.31 1bj1J1 SER 52 HA 0.04 0.08 0.83 -0.75 4.49 4.69 1bj1J1 SER 52 HB2 -0.03 -0.03 0.19 -0.04 3.95 4.04 1bj1J1 SER 52 HB3 -0.01 0.09 -0.27 -0.04 3.93 3.70 1bj1J1 SER 53 H -0.16 0.53 0.15 -0.55 8.46 8.43 1bj1J1 SER 53 HA -0.12 0.09 0.81 -0.75 4.49 4.52 1bj1J1 SER 53 HB2 -0.94 -0.03 0.11 -0.04 3.95 3.05 1bj1J1 SER 53 HB3 -0.34 0.04 0.01 -0.04 3.93 3.60 1bj1J1 LEU 54 H -0.04 0.13 0.23 -0.55 8.37 8.14 1bj1J1 LEU 54 HA 0.04 0.13 0.55 -0.75 4.35 4.31 1bj1J1 LEU 54 HB2 0.02 -0.04 0.21 -0.04 1.64 1.78 1bj1J1 LEU 54 HB3 0.04 -0.03 0.03 -0.04 1.64 1.63 1bj1J1 LEU 54 HG 0.06 0.11 0.04 -0.04 1.64 1.81 1bj1J1 LEU 54 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.83 1bj1J1 LEU 54 HD23 0.11 0.04 -0.03 -0.04 0.89 0.97 1bj1J1 HIS 55 H 0.20 0.52 0.26 -0.55 8.41 8.84 1bj1J1 HIS 55 HA 0.27 0.00 0.51 -0.75 4.63 4.66 1bj1J1 HIS 55 HB2 0.19 -0.07 -0.20 -0.04 3.26 3.15 1bj1J1 HIS 55 HB3 0.07 0.12 -0.05 -0.04 3.20 3.30 1bj1J1 HIS 55 HD2 -0.02 -0.04 -0.06 -0.04 6.97 6.80 1bj1J1 HIS 55 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1bj1J1 SER 56 H -0.65 0.06 0.13 -0.55 8.46 7.45 1bj1J1 SER 56 HA -0.04 0.05 0.47 -0.75 4.49 4.22 1bj1J1 SER 56 HB2 -0.07 -0.01 0.10 -0.04 3.95 3.93 1bj1J1 SER 56 HB3 -0.17 0.00 0.14 -0.04 3.93 3.86 1bj1J1 GLY 57 H 0.02 0.11 0.16 -0.55 8.43 8.17 1bj1J1 GLY 57 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1bj1J1 GLY 57 HA3 0.06 0.09 0.43 -0.51 4.01 4.07 1bj1J1 VAL 58 H 0.08 0.34 -0.27 -0.55 8.24 7.84 1bj1J1 VAL 58 HA 0.08 0.15 0.82 -0.75 4.13 4.43 1bj1J1 VAL 58 HB 0.10 0.06 0.11 -0.04 2.12 2.35 1bj1J1 VAL 58 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 1bj1J1 VAL 58 HG23 0.11 0.02 -0.11 -0.04 0.95 0.93 1bj1J1 PRO 59 HA 0.09 0.01 0.50 -0.51 4.44 4.53 1bj1J1 PRO 59 HB2 0.19 -0.07 0.07 -0.04 2.28 2.43 1bj1J1 PRO 59 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 1bj1J1 PRO 59 HG2 0.22 0.04 0.08 -0.04 2.03 2.32 1bj1J1 PRO 59 HG3 0.12 0.06 0.07 -0.04 2.03 2.23 1bj1J1 PRO 59 HD2 0.31 0.08 0.21 -0.04 3.68 4.24 1bj1J1 PRO 59 HD3 0.13 0.28 0.28 -0.04 3.65 4.30 1bj1J1 SER 60 H 0.05 0.12 0.20 -0.55 8.46 8.28 1bj1J1 SER 60 HA 0.05 0.20 0.34 -0.75 4.49 4.33 1bj1J1 SER 60 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1bj1J1 SER 60 HB3 0.02 0.03 0.16 -0.04 3.93 4.09 1bj1J1 ARG 61 H -0.03 -0.01 -0.55 -0.55 8.46 7.32 1bj1J1 ARG 61 HA -0.12 0.07 0.49 -0.75 4.34 4.03 1bj1J1 ARG 61 HB2 -0.26 -0.20 0.11 -0.04 1.90 1.51 1bj1J1 ARG 61 HB3 -0.14 0.00 0.05 -0.04 1.80 1.68 1bj1J1 ARG 61 HG2 -0.18 -0.04 -0.03 -0.04 1.67 1.38 1bj1J1 ARG 61 HG3 -0.83 0.05 -0.18 -0.04 1.67 0.67 1bj1J1 ARG 61 HD2 -0.26 0.09 -0.03 -0.04 3.22 2.98 1bj1J1 ARG 61 HD3 -0.13 -0.01 0.00 -0.04 3.22 3.04 1bj1J1 PHE 62 H 0.07 0.49 -0.18 -0.55 8.34 8.17 1bj1J1 PHE 62 HA -0.10 0.23 0.82 -0.75 4.62 4.81 1bj1J1 PHE 62 HB2 -0.01 0.12 0.08 -0.04 3.15 3.30 1bj1J1 PHE 62 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 1bj1J1 PHE 62 HD2 -0.06 0.10 -0.00 -0.04 7.28 7.27 1bj1J1 PHE 62 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1bj1J1 PHE 62 HZ 0.11 0.01 -0.06 -0.04 7.32 7.33 1bj1J1 SER 63 H -0.04 0.49 0.37 -0.55 8.46 8.74 1bj1J1 SER 63 HA 0.02 0.12 0.54 -0.75 4.49 4.42 1bj1J1 SER 63 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.03 1bj1J1 SER 63 HB3 -0.03 0.12 -0.17 -0.04 3.93 3.82 1bj1J1 GLY 64 H 0.00 0.25 0.25 -0.55 8.43 8.39 1bj1J1 GLY 64 HA2 -0.05 0.31 1.08 -0.51 4.01 4.84 1bj1J1 GLY 64 HA3 0.09 0.13 0.45 -0.51 4.01 4.17 1bj1J1 SER 65 H 0.11 0.47 0.39 -0.55 8.46 8.88 1bj1J1 SER 65 HA 0.02 0.13 0.52 -0.75 4.49 4.40 1bj1J1 SER 65 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 1bj1J1 SER 65 HB3 -0.01 0.04 -0.11 -0.04 3.93 3.81 1bj1J1 GLY 66 H -0.05 0.19 0.19 -0.55 8.43 8.22 1bj1J1 GLY 66 HA2 -0.22 0.05 0.37 -0.51 4.01 3.71 1bj1J1 GLY 66 HA3 -0.25 0.17 1.15 -0.51 4.01 4.58 1bj1J1 SER 67 H -0.84 0.53 0.23 -0.55 8.46 7.84 1bj1J1 SER 67 HA -0.21 0.15 0.23 -0.75 4.49 3.91 1bj1J1 SER 67 HB2 -0.12 -0.08 0.10 -0.04 3.95 3.82 1bj1J1 SER 67 HB3 -0.14 0.31 0.42 -0.04 3.93 4.48 1bj1J1 GLY 68 H -0.02 0.40 0.17 -0.55 8.43 8.44 1bj1J1 GLY 68 HA2 -0.00 -0.10 0.46 -0.51 4.01 3.85 1bj1J1 GLY 68 HA3 -0.08 0.10 0.58 -0.51 4.01 4.10 1bj1J1 THR 69 H -0.10 0.22 0.33 -0.55 8.28 8.19 1bj1J1 THR 69 HA 0.16 0.22 1.04 -0.75 4.39 5.06 1bj1J1 THR 69 HB 0.05 0.13 0.19 -0.04 4.32 4.65 1bj1J1 THR 69 HG23 0.03 0.00 -0.34 -0.04 1.22 0.88 1bj1J1 ASP 70 H -0.35 0.28 0.08 -0.55 8.40 7.87 1bj1J1 ASP 70 HA 0.03 0.37 1.21 -0.75 4.63 5.48 1bj1J1 ASP 70 HB2 -0.17 -0.03 0.18 -0.04 2.71 2.65 1bj1J1 ASP 70 HB3 -0.07 0.05 -0.03 -0.04 2.70 2.62 1bj1J1 PHE 71 H 0.26 0.74 0.40 -0.55 8.34 9.18 1bj1J1 PHE 71 HA 0.11 0.22 1.09 -0.75 4.62 5.28 1bj1J1 PHE 71 HB2 0.16 -0.05 -0.06 -0.04 3.15 3.16 1bj1J1 PHE 71 HB3 0.30 0.08 -0.03 -0.04 3.06 3.37 1bj1J1 PHE 71 HD2 0.03 0.11 -0.34 -0.04 7.28 7.05 1bj1J1 PHE 71 HE2 -0.05 0.06 -0.37 -0.04 7.38 6.97 1bj1J1 PHE 71 HZ -0.08 0.15 -0.32 -0.04 7.32 7.04 1bj1J1 THR 72 H 0.28 0.63 0.34 -0.55 8.28 8.98 1bj1J1 THR 72 HA 0.16 0.32 1.11 -0.75 4.39 5.23 1bj1J1 THR 72 HB 0.01 -0.08 0.01 -0.04 4.32 4.22 1bj1J1 THR 72 HG23 -0.06 0.01 -0.23 -0.04 1.22 0.90 1bj1J1 LEU 73 H -0.45 0.66 0.36 -0.55 8.37 8.39 1bj1J1 LEU 73 HA -0.58 0.26 0.97 -0.75 4.35 4.24 1bj1J1 LEU 73 HB2 -2.95 -0.04 -0.03 -0.04 1.64 -1.42 1bj1J1 LEU 73 HB3 -1.13 -0.07 0.10 -0.04 1.64 0.50 1bj1J1 LEU 73 HG -0.46 0.03 -0.31 -0.04 1.64 0.86 1bj1J1 LEU 73 HD13 -0.49 0.06 -0.04 -0.04 0.93 0.43 1bj1J1 LEU 73 HD23 -0.45 -0.02 -0.15 -0.04 0.89 0.22 1bj1J1 THR 74 H -0.22 0.66 0.35 -0.55 8.28 8.52 1bj1J1 THR 74 HA -0.20 0.29 1.09 -0.75 4.39 4.83 1bj1J1 THR 74 HB -0.12 -0.02 0.01 -0.04 4.32 4.15 1bj1J1 THR 74 HG23 -0.11 0.00 -0.23 -0.04 1.22 0.84 1bj1J1 ILE 75 H -0.20 0.59 0.19 -0.55 8.25 8.29 1bj1J1 ILE 75 HA -0.43 0.29 0.73 -0.75 4.18 4.01 1bj1J1 ILE 75 HB -0.22 -0.08 0.12 -0.04 1.89 1.67 1bj1J1 ILE 75 HG12 -0.39 0.05 -0.14 -0.04 1.49 0.97 1bj1J1 ILE 75 HG13 -0.27 -0.03 -0.31 -0.04 1.21 0.56 1bj1J1 ILE 75 HG23 -0.47 -0.04 -0.21 -0.04 0.93 0.17 1bj1J1 ILE 75 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.47 1bj1J1 SER 76 H -0.20 0.60 0.12 -0.55 8.46 8.44 1bj1J1 SER 76 HA -0.11 0.02 0.50 -0.75 4.49 4.14 1bj1J1 SER 76 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.87 1bj1J1 SER 76 HB3 -0.10 0.03 0.09 -0.04 3.93 3.91 1bj1J1 SER 77 H -0.18 0.02 -0.35 -0.55 8.46 7.41 1bj1J1 SER 77 HA -0.08 0.34 0.44 -0.75 4.49 4.43 1bj1J1 SER 77 HB2 -0.07 0.06 -0.22 -0.04 3.95 3.68 1bj1J1 SER 77 HB3 -0.09 -0.10 0.03 -0.04 3.93 3.73 1bj1J1 LEU 78 H -0.08 0.68 0.02 -0.55 8.37 8.45 1bj1J1 LEU 78 HA -0.09 -0.01 0.27 -0.75 4.35 3.77 1bj1J1 LEU 78 HB2 -0.06 0.09 -0.02 -0.04 1.64 1.62 1bj1J1 LEU 78 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 1bj1J1 LEU 78 HG 0.01 0.04 -0.33 -0.04 1.64 1.33 1bj1J1 LEU 78 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1bj1J1 LEU 78 HD23 0.02 0.00 -0.35 -0.04 0.89 0.51 1bj1J1 GLN 79 H -0.03 0.13 0.19 -0.55 8.47 8.21 1bj1J1 GLN 79 HA -0.01 0.20 0.84 -0.75 4.36 4.64 1bj1J1 GLN 79 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 1bj1J1 GLN 79 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1bj1J1 GLN 79 HG2 -0.05 0.18 -0.01 -0.04 2.40 2.48 1bj1J1 GLN 79 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 1bj1J1 GLN 79 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1bj1J1 GLN 79 HE22 -0.00 -0.03 0.05 -0.04 7.69 7.66 1bj1J1 PRO 80 HA 0.02 0.06 0.35 -0.51 4.44 4.36 1bj1J1 PRO 80 HB2 -0.01 0.17 -0.17 -0.04 2.28 2.23 1bj1J1 PRO 80 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.95 1bj1J1 PRO 80 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 1bj1J1 PRO 80 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1bj1J1 PRO 80 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1bj1J1 PRO 80 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1bj1J1 GLU 81 H 0.05 0.06 -0.24 -0.55 8.60 7.93 1bj1J1 GLU 81 HA 0.09 0.14 0.74 -0.75 4.29 4.50 1bj1J1 GLU 81 HB2 0.07 0.01 0.18 -0.04 2.09 2.31 1bj1J1 GLU 81 HB3 0.05 0.05 0.11 -0.04 1.99 2.17 1bj1J1 GLU 81 HG2 0.10 0.03 -0.24 -0.04 2.34 2.19 1bj1J1 GLU 81 HG3 0.08 0.01 -0.01 -0.04 2.34 2.37 1bj1J1 ASP 82 H 0.12 0.38 -0.47 -0.55 8.40 7.88 1bj1J1 ASP 82 HA 0.24 0.17 0.69 -0.75 4.63 4.98 1bj1J1 ASP 82 HB2 0.12 0.15 0.03 -0.04 2.71 2.97 1bj1J1 ASP 82 HB3 0.25 -0.02 0.05 -0.04 2.70 2.93 1bj1J1 PHE 83 H 0.24 0.16 -0.27 -0.55 8.34 7.91 1bj1J1 PHE 83 HA 0.10 0.20 0.54 -0.75 4.62 4.70 1bj1J1 PHE 83 HB2 0.02 -0.07 0.10 -0.04 3.15 3.16 1bj1J1 PHE 83 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 1bj1J1 PHE 83 HD2 0.03 0.06 0.09 -0.04 7.28 7.43 1bj1J1 PHE 83 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.34 1bj1J1 PHE 83 HZ 0.06 -0.05 0.01 -0.04 7.32 7.30 1bj1J1 ALA 84 H -0.38 0.32 0.38 -0.55 8.40 8.17 1bj1J1 ALA 84 HA -0.70 0.05 0.46 -0.75 4.34 3.40 1bj1J1 ALA 84 HB3 -0.42 0.05 -0.25 -0.04 1.41 0.75 1bj1J1 THR 85 H -0.35 0.53 0.32 -0.55 8.28 8.24 1bj1J1 THR 85 HA -0.16 0.40 1.06 -0.75 4.39 4.94 1bj1J1 THR 85 HB -0.08 -0.00 0.13 -0.04 4.32 4.32 1bj1J1 THR 85 HG23 -0.41 0.00 -0.15 -0.04 1.22 0.62 1bj1J1 TYR 86 H 0.04 0.47 0.32 -0.55 8.29 8.57 1bj1J1 TYR 86 HA 0.12 0.37 1.07 -0.75 4.56 5.37 1bj1J1 TYR 86 HB2 0.06 -0.03 0.08 -0.04 3.06 3.13 1bj1J1 TYR 86 HB3 0.20 0.01 0.02 -0.04 2.98 3.17 1bj1J1 TYR 86 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 1bj1J1 TYR 86 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1bj1J1 TYR 87 H 0.48 0.54 0.29 -0.55 8.29 9.04 1bj1J1 TYR 87 HA 0.25 0.06 0.80 -0.75 4.56 4.91 1bj1J1 TYR 87 HB2 0.22 -0.06 0.00 -0.04 3.06 3.19 1bj1J1 TYR 87 HB3 0.27 0.10 0.02 -0.04 2.98 3.32 1bj1J1 TYR 87 HD2 0.05 0.12 -0.14 -0.04 7.15 7.14 1bj1J1 TYR 87 HE2 -0.04 0.05 -0.20 -0.04 6.85 6.62 1bj1J1 CYS 88 H 0.15 0.04 0.19 -0.55 8.50 8.34 1bj1J1 CYS 88 HA -0.49 0.39 1.02 -0.75 4.58 4.74 1bj1J1 CYS 88 HB2 -1.02 0.03 0.00 -0.04 2.97 1.94 1bj1J1 CYS 88 HB3 -1.68 0.03 -0.07 -0.04 2.97 1.20 1bj1J1 GLN 89 H -0.34 0.41 0.27 -0.55 8.47 8.25 1bj1J1 GLN 89 HA -0.31 0.30 0.88 -0.75 4.36 4.48 1bj1J1 GLN 89 HB2 -0.22 0.04 -0.33 -0.04 2.15 1.60 1bj1J1 GLN 89 HB3 0.03 -0.11 -0.07 -0.04 2.02 1.83 1bj1J1 GLN 89 HG2 -0.50 0.18 -0.15 -0.04 2.40 1.89 1bj1J1 GLN 89 HG3 -1.08 -0.01 -0.18 -0.04 2.39 1.07 1bj1J1 GLN 89 HE21 -0.62 -0.06 -0.17 -0.04 6.97 6.07 1bj1J1 GLN 89 HE22 -0.64 0.15 -0.18 -0.04 7.69 6.98 1bj1J1 GLN 90 H -0.22 0.50 0.29 -0.55 8.47 8.50 1bj1J1 GLN 90 HA -0.26 0.28 1.10 -0.75 4.36 4.73 1bj1J1 GLN 90 HB2 -0.15 -0.05 0.19 -0.04 2.15 2.10 1bj1J1 GLN 90 HB3 -0.19 -0.02 0.04 -0.04 2.02 1.81 1bj1J1 GLN 90 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 1bj1J1 GLN 90 HG3 -0.06 0.07 0.21 -0.04 2.39 2.56 1bj1J1 GLN 90 HE21 0.22 0.53 0.09 -0.04 6.97 7.77 1bj1J1 GLN 90 HE22 0.09 0.02 0.16 -0.04 7.69 7.93 1bj1J1 TYR 91 H -0.44 0.52 0.18 -0.55 8.29 8.00 1bj1J1 TYR 91 HA -1.15 0.20 0.64 -0.75 4.56 3.50 1bj1J1 TYR 91 HB2 -1.48 0.01 0.13 -0.04 3.06 1.67 1bj1J1 TYR 91 HB3 -1.22 0.04 -0.09 -0.04 2.98 1.67 1bj1J1 TYR 91 HD2 -0.44 0.05 -0.15 -0.04 7.15 6.58 1bj1J1 TYR 91 HE2 -0.17 -0.04 -0.13 -0.04 6.85 6.47 1bj1J1 SER 92 H -0.10 0.08 0.02 -0.55 8.46 7.91 1bj1J1 SER 92 HA -0.03 0.11 0.63 -0.75 4.49 4.44 1bj1J1 SER 92 HB2 0.07 0.05 0.18 -0.04 3.95 4.21 1bj1J1 SER 92 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1bj1J1 THR 93 H 0.22 0.15 -0.03 -0.55 8.28 8.08 1bj1J1 THR 93 HA 0.21 0.16 0.75 -0.75 4.39 4.76 1bj1J1 THR 93 HB 0.07 0.08 0.03 -0.04 4.32 4.46 1bj1J1 THR 93 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 1bj1J1 VAL 94 H -0.00 0.12 0.05 -0.55 8.24 7.86 1bj1J1 VAL 94 HA -0.43 -0.03 0.37 -0.75 4.13 3.29 1bj1J1 VAL 94 HB -0.38 0.04 0.01 -0.04 2.12 1.74 1bj1J1 VAL 94 HG13 -1.17 -0.01 -0.01 -0.04 0.97 -0.27 1bj1J1 VAL 94 HG23 -0.16 0.01 0.05 -0.04 0.95 0.80 1bj1J1 PRO 95 HA -0.34 -0.07 0.41 -0.51 4.44 3.93 1bj1J1 PRO 95 HB2 -0.04 0.14 0.00 -0.04 2.28 2.34 1bj1J1 PRO 95 HB3 -0.10 -0.02 0.10 -0.04 2.02 1.96 1bj1J1 PRO 95 HG2 0.02 0.04 0.03 -0.04 2.03 2.08 1bj1J1 PRO 95 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 1bj1J1 PRO 95 HD2 -0.01 0.14 0.28 -0.04 3.68 4.06 1bj1J1 PRO 95 HD3 -0.05 0.06 0.20 -0.04 3.65 3.82 1bj1J1 TRP 96 H -0.23 0.03 0.15 -0.55 7.97 7.37 1bj1J1 TRP 96 HA -0.09 0.17 0.55 -0.75 4.62 4.49 1bj1J1 TRP 96 HB2 -0.10 -0.05 0.10 -0.04 3.23 3.14 1bj1J1 TRP 96 HB3 -0.22 0.06 0.01 -0.04 3.23 3.04 1bj1J1 TRP 96 HD1 -0.06 -0.00 -0.01 -0.04 7.22 7.11 1bj1J1 TRP 96 HE1 -0.06 -0.01 -0.02 -0.04 10.20 10.07 1bj1J1 TRP 96 HE3 -0.03 0.22 -0.30 -0.04 7.59 7.43 1bj1J1 TRP 96 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.31 1bj1J1 TRP 96 HZ3 -0.01 -0.12 -0.91 -0.04 7.13 6.05 1bj1J1 TRP 96 HH2 -0.02 0.05 -0.19 -0.04 7.19 6.99 1bj1J1 THR 97 H 0.02 0.19 0.33 -0.55 8.28 8.27 1bj1J1 THR 97 HA 0.07 0.15 0.94 -0.75 4.39 4.79 1bj1J1 THR 97 HB 0.05 0.02 0.12 -0.04 4.32 4.47 1bj1J1 THR 97 HG23 0.07 0.09 -0.16 -0.04 1.22 1.18 1bj1J1 PHE 98 H 0.28 0.16 0.19 -0.55 8.34 8.41 1bj1J1 PHE 98 HA 0.01 0.23 1.06 -0.75 4.62 5.16 1bj1J1 PHE 98 HB2 0.00 -0.02 0.07 -0.04 3.15 3.17 1bj1J1 PHE 98 HB3 0.07 0.08 0.18 -0.04 3.06 3.35 1bj1J1 PHE 98 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.15 1bj1J1 PHE 98 HE2 -0.28 -0.01 -0.14 -0.04 7.38 6.92 1bj1J1 PHE 98 HZ -0.18 -0.02 -0.11 -0.04 7.32 6.97 1bj1J1 GLY 99 H 0.23 0.28 0.28 -0.55 8.43 8.68 1bj1J1 GLY 99 HA2 0.11 0.30 0.71 -0.51 4.01 4.62 1bj1J1 GLY 99 HA3 0.11 -0.08 0.29 -0.51 4.01 3.82 1bj1J1 GLN 100 H 0.11 0.11 0.19 -0.55 8.47 8.34 1bj1J1 GLN 100 HA 0.21 0.20 0.63 -0.75 4.36 4.65 1bj1J1 GLN 100 HB2 0.08 0.05 0.20 -0.04 2.15 2.44 1bj1J1 GLN 100 HB3 0.10 0.00 0.15 -0.04 2.02 2.23 1bj1J1 GLN 100 HG2 0.07 0.00 0.11 -0.04 2.40 2.54 1bj1J1 GLN 100 HG3 0.08 0.03 0.17 -0.04 2.39 2.64 1bj1J1 GLN 100 HE21 0.06 0.20 -0.00 -0.04 6.97 7.19 1bj1J1 GLN 100 HE22 0.06 -0.02 0.03 -0.04 7.69 7.71 1bj1J1 GLY 101 H 0.05 -0.10 -0.37 -0.55 8.43 7.47 1bj1J1 GLY 101 HA2 -0.54 0.28 0.41 -0.51 4.01 3.65 1bj1J1 GLY 101 HA3 -0.45 0.12 0.63 -0.51 4.01 3.81 1bj1J1 THR 102 H -0.14 0.25 0.24 -0.55 8.28 8.09 1bj1J1 THR 102 HA 0.02 0.34 0.72 -0.75 4.39 4.72 1bj1J1 THR 102 HB 0.12 -0.15 0.07 -0.04 4.32 4.33 1bj1J1 THR 102 HG23 0.05 0.00 -0.32 -0.04 1.22 0.91 1bj1J1 LYS 103 H 0.03 0.56 0.25 -0.55 8.42 8.70 1bj1J1 LYS 103 HA -0.03 0.26 1.11 -0.75 4.32 4.90 1bj1J1 LYS 103 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1bj1J1 LYS 103 HB3 0.06 -0.07 0.24 -0.04 1.79 1.98 1bj1J1 LYS 103 HG2 0.13 0.00 -0.16 -0.04 1.46 1.39 1bj1J1 LYS 103 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.40 1bj1J1 LYS 103 HD2 0.09 0.01 -0.00 -0.04 1.69 1.75 1bj1J1 LYS 103 HD3 0.14 -0.04 -0.01 -0.04 1.68 1.72 1bj1J1 LYS 103 HE2 0.25 -0.03 -0.02 -0.04 2.99 3.15 1bj1J1 LYS 103 HE3 0.51 0.01 -0.04 -0.04 2.99 3.43 1bj1J1 VAL 104 H 0.03 0.68 0.34 -0.55 8.24 8.75 1bj1J1 VAL 104 HA 0.10 0.11 0.86 -0.75 4.13 4.46 1bj1J1 VAL 104 HB 0.24 0.03 0.23 -0.04 2.12 2.57 1bj1J1 VAL 104 HG13 0.11 -0.03 -0.28 -0.04 0.97 0.74 1bj1J1 VAL 104 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 1bj1J1 GLU 105 H 0.15 0.86 0.39 -0.55 8.60 9.46 1bj1J1 GLU 105 HA 0.40 0.10 0.92 -0.75 4.29 4.96 1bj1J1 GLU 105 HB2 0.19 0.07 0.07 -0.04 2.09 2.38 1bj1J1 GLU 105 HB3 0.20 -0.05 -0.06 -0.04 1.99 2.04 1bj1J1 GLU 105 HG2 0.28 -0.02 -0.01 -0.04 2.34 2.55 1bj1J1 GLU 105 HG3 0.32 -0.01 0.09 -0.04 2.34 2.70 1bj1J1 ILE 106 H 0.15 0.14 0.15 -0.55 8.25 8.14 1bj1J1 ILE 106 HA 0.06 0.31 0.89 -0.75 4.18 4.69 1bj1J1 ILE 106 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 1bj1J1 ILE 106 HG12 0.06 0.03 -0.25 -0.04 1.49 1.29 1bj1J1 ILE 106 HG13 0.15 -0.05 -0.32 -0.04 1.21 0.95 1bj1J1 ILE 106 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 1bj1J1 ILE 106 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1bj1J1 LYS 107 H 0.03 0.78 0.20 -0.55 8.42 8.88 1bj1J1 LYS 107 HA 0.19 0.06 0.71 -0.75 4.32 4.53 1bj1J1 LYS 107 HB2 0.11 -0.04 -0.13 -0.04 1.87 1.78 1bj1J1 LYS 107 HB3 0.04 -0.08 -0.25 -0.04 1.79 1.47 1bj1J1 LYS 107 HG2 0.08 0.03 -0.22 -0.04 1.46 1.31 1bj1J1 LYS 107 HG3 0.21 0.00 -0.02 -0.04 1.46 1.61 1bj1J1 LYS 107 HD2 0.08 0.01 -0.07 -0.04 1.69 1.67 1bj1J1 LYS 107 HD3 0.09 -0.02 -0.11 -0.04 1.68 1.61 1bj1J1 LYS 107 HE2 0.05 -0.09 -0.23 -0.04 2.99 2.67 1bj1J1 LYS 107 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 1bj1J1 ARG 108 H -0.63 0.16 0.05 -0.55 8.46 7.49 1bj1J1 ARG 108 HA -0.12 0.12 0.68 -0.75 4.34 4.27 1bj1J1 ARG 108 HB2 -0.21 -0.22 0.18 -0.04 1.90 1.61 1bj1J1 ARG 108 HB3 -0.23 0.01 -0.12 -0.04 1.80 1.42 1bj1J1 ARG 108 HG2 -0.46 0.03 -0.10 -0.04 1.67 1.10 1bj1J1 ARG 108 HG3 -1.33 -0.09 -0.07 -0.04 1.67 0.14 1bj1J1 ARG 108 HD2 -0.62 0.02 -0.06 -0.04 3.22 2.52 1bj1J1 ARG 108 HD3 -0.36 0.25 -0.11 -0.04 3.22 2.95 1bj1J1 THR 109 H -0.10 0.13 0.09 -0.55 8.28 7.85 1bj1J1 THR 109 HA 0.05 0.05 0.55 -0.75 4.39 4.28 1bj1J1 THR 109 HB 0.03 0.06 0.02 -0.04 4.32 4.39 1bj1J1 THR 109 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1bj1J1 VAL 110 H 0.11 0.06 0.13 -0.55 8.24 7.99 1bj1J1 VAL 110 HA 0.31 0.11 0.26 -0.75 4.13 4.06 1bj1J1 VAL 110 HB 0.08 -0.04 0.11 -0.04 2.12 2.23 1bj1J1 VAL 110 HG13 0.07 0.03 -0.14 -0.04 0.97 0.88 1bj1J1 VAL 110 HG23 0.08 -0.01 0.05 -0.04 0.95 1.03 1bj1J1 ALA 111 H 0.34 0.71 0.44 -0.55 8.40 9.34 1bj1J1 ALA 111 HA 0.15 0.12 0.86 -0.75 4.34 4.71 1bj1J1 ALA 111 HB3 0.18 -0.01 -0.00 -0.04 1.41 1.54 1bj1J1 ALA 112 H 0.12 0.16 0.15 -0.55 8.40 8.29 1bj1J1 ALA 112 HA 0.27 -0.03 0.70 -0.75 4.34 4.53 1bj1J1 ALA 112 HB3 0.06 0.06 0.01 -0.04 1.41 1.51 1bj1J1 PRO 113 HA -0.08 0.41 0.39 -0.51 4.44 4.65 1bj1J1 PRO 113 HB2 -0.46 -0.07 -0.24 -0.04 2.28 1.48 1bj1J1 PRO 113 HB3 -1.28 0.05 -0.18 -0.04 2.02 0.57 1bj1J1 PRO 113 HG2 -0.23 0.00 -0.08 -0.04 2.03 1.68 1bj1J1 PRO 113 HG3 -0.42 -0.01 -0.14 -0.04 2.03 1.42 1bj1J1 PRO 113 HD2 -0.02 0.04 0.06 -0.04 3.68 3.71 1bj1J1 PRO 113 HD3 -0.56 0.13 0.08 -0.04 3.65 3.26 1bj1J1 SER 114 H -0.00 0.41 0.06 -0.55 8.46 8.38 1bj1J1 SER 114 HA -0.15 0.11 0.79 -0.75 4.49 4.48 1bj1J1 SER 114 HB2 0.24 -0.15 0.29 -0.04 3.95 4.30 1bj1J1 SER 114 HB3 0.04 -0.03 0.09 -0.04 3.93 3.98 1bj1J1 VAL 115 H -0.29 0.17 0.06 -0.55 8.24 7.63 1bj1J1 VAL 115 HA -0.13 0.42 0.79 -0.75 4.13 4.46 1bj1J1 VAL 115 HB -0.23 -0.02 -0.04 -0.04 2.12 1.80 1bj1J1 VAL 115 HG13 -0.14 -0.00 -0.14 -0.04 0.97 0.64 1bj1J1 VAL 115 HG23 -0.19 0.00 -0.13 -0.04 0.95 0.59 1bj1J1 PHE 116 H 0.04 0.40 0.35 -0.55 8.34 8.58 1bj1J1 PHE 116 HA -0.13 0.12 0.68 -0.75 4.62 4.54 1bj1J1 PHE 116 HB2 -0.07 -0.13 0.06 -0.04 3.15 2.98 1bj1J1 PHE 116 HB3 -0.39 0.01 0.03 -0.04 3.06 2.68 1bj1J1 PHE 116 HD2 -0.05 0.03 -0.01 -0.04 7.28 7.22 1bj1J1 PHE 116 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1bj1J1 PHE 116 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1bj1J1 ILE 117 H -0.09 0.27 0.12 -0.55 8.25 8.00 1bj1J1 ILE 117 HA 0.15 0.25 1.06 -0.75 4.18 4.89 1bj1J1 ILE 117 HB 0.10 -0.05 -0.12 -0.04 1.89 1.78 1bj1J1 ILE 117 HG12 0.50 -0.01 -0.24 -0.04 1.49 1.70 1bj1J1 ILE 117 HG13 0.47 0.16 0.01 -0.04 1.21 1.80 1bj1J1 ILE 117 HG23 0.21 -0.02 -0.16 -0.04 0.93 0.92 1bj1J1 ILE 117 HD13 0.43 -0.03 -0.20 -0.04 0.88 1.04 1bj1J1 PHE 118 H 0.31 0.52 0.16 -0.55 8.34 8.78 1bj1J1 PHE 118 HA -0.02 0.22 1.00 -0.75 4.62 5.07 1bj1J1 PHE 118 HB2 0.06 -0.09 0.12 -0.04 3.15 3.20 1bj1J1 PHE 118 HB3 -0.01 0.10 0.04 -0.04 3.06 3.14 1bj1J1 PHE 118 HD2 0.03 0.00 -0.06 -0.04 7.28 7.20 1bj1J1 PHE 118 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1bj1J1 PHE 118 HZ -0.13 0.01 -0.05 -0.04 7.32 7.11 1bj1J1 PRO 119 HA -0.21 0.10 0.56 -0.51 4.44 4.38 1bj1J1 PRO 119 HB2 -0.32 0.00 -0.06 -0.04 2.28 1.86 1bj1J1 PRO 119 HB3 -1.00 0.04 0.05 -0.04 2.02 1.06 1bj1J1 PRO 119 HG2 -0.48 0.04 0.05 -0.04 2.03 1.60 1bj1J1 PRO 119 HG3 -1.35 0.04 -0.04 -0.04 2.03 0.65 1bj1J1 PRO 119 HD2 -0.06 0.06 0.20 -0.04 3.68 3.84 1bj1J1 PRO 119 HD3 -0.13 0.27 0.31 -0.04 3.65 4.05 1bj1J1 PRO 120 HA -0.11 0.07 0.55 -0.51 4.44 4.44 1bj1J1 PRO 120 HB2 -0.33 0.07 -0.01 -0.04 2.28 1.98 1bj1J1 PRO 120 HB3 -0.24 -0.14 -0.05 -0.04 2.02 1.55 1bj1J1 PRO 120 HG2 -0.45 0.04 0.09 -0.04 2.03 1.68 1bj1J1 PRO 120 HG3 -1.01 0.06 -0.00 -0.04 2.03 1.03 1bj1J1 PRO 120 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 1bj1J1 PRO 120 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 1bj1J1 SER 121 H -0.09 0.11 0.19 -0.55 8.46 8.13 1bj1J1 SER 121 HA -0.07 0.16 0.39 -0.75 4.49 4.21 1bj1J1 SER 121 HB2 -0.05 -0.07 0.16 -0.04 3.95 3.95 1bj1J1 SER 121 HB3 -0.06 0.17 0.17 -0.04 3.93 4.17 1bj1J1 ASP 122 H -0.04 0.20 0.19 -0.55 8.40 8.20 1bj1J1 ASP 122 HA -0.05 0.17 0.52 -0.75 4.63 4.51 1bj1J1 ASP 122 HB2 -0.02 0.00 0.17 -0.04 2.71 2.81 1bj1J1 ASP 122 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 1bj1J1 GLU 123 H -0.04 0.03 -0.17 -0.55 8.60 7.86 1bj1J1 GLU 123 HA -0.03 0.15 0.44 -0.75 4.29 4.10 1bj1J1 GLU 123 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 1bj1J1 GLU 123 HB3 -0.04 -0.00 -0.00 -0.04 1.99 1.91 1bj1J1 GLU 123 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1bj1J1 GLU 123 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.29 1bj1J1 GLN 124 H -0.06 0.02 -0.24 -0.55 8.47 7.65 1bj1J1 GLN 124 HA -0.05 0.11 0.35 -0.75 4.36 4.03 1bj1J1 GLN 124 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.07 1bj1J1 GLN 124 HB3 -0.09 0.09 -0.00 -0.04 2.02 1.98 1bj1J1 GLN 124 HG2 -0.08 0.01 -0.49 -0.04 2.40 1.79 1bj1J1 GLN 124 HG3 -0.06 0.04 -0.07 -0.04 2.39 2.26 1bj1J1 GLN 124 HE21 -0.07 0.04 -0.17 -0.04 6.97 6.74 1bj1J1 GLN 124 HE22 -0.06 0.06 -0.13 -0.04 7.69 7.52 1bj1J1 LEU 125 H -0.08 0.38 -0.31 -0.55 8.37 7.80 1bj1J1 LEU 125 HA -0.09 0.29 0.38 -0.75 4.35 4.17 1bj1J1 LEU 125 HB2 -0.07 -0.03 0.17 -0.04 1.64 1.67 1bj1J1 LEU 125 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1bj1J1 LEU 125 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 1bj1J1 LEU 125 HD13 -0.31 0.11 -0.02 -0.04 0.93 0.67 1bj1J1 LEU 125 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 1bj1J1 LYS 126 H -0.03 0.43 -0.23 -0.55 8.42 8.03 1bj1J1 LYS 126 HA -0.01 0.03 0.40 -0.75 4.32 3.98 1bj1J1 LYS 126 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.89 1bj1J1 LYS 126 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 1bj1J1 LYS 126 HG2 -0.02 -0.08 0.11 -0.04 1.46 1.44 1bj1J1 LYS 126 HG3 -0.03 0.30 0.10 -0.04 1.46 1.79 1bj1J1 LYS 126 HD2 -0.02 0.05 -0.02 -0.04 1.69 1.66 1bj1J1 LYS 126 HD3 -0.02 -0.03 -0.19 -0.04 1.68 1.41 1bj1J1 LYS 126 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1bj1J1 LYS 126 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1bj1J1 SER 127 H -0.03 0.32 -0.76 -0.55 8.46 7.44 1bj1J1 SER 127 HA -0.02 0.07 0.49 -0.75 4.49 4.27 1bj1J1 SER 127 HB2 -0.03 0.22 0.14 -0.04 3.95 4.24 1bj1J1 SER 127 HB3 -0.02 -0.07 0.16 -0.04 3.93 3.96 1bj1J1 GLY 128 H -0.02 0.50 -0.45 -0.55 8.43 7.92 1bj1J1 GLY 128 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.82 1bj1J1 GLY 128 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 1bj1J1 THR 129 H -0.04 0.27 -0.17 -0.55 8.28 7.80 1bj1J1 THR 129 HA -0.02 0.12 1.00 -0.75 4.39 4.74 1bj1J1 THR 129 HB -0.05 -0.19 0.10 -0.04 4.32 4.14 1bj1J1 THR 129 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.06 1bj1J1 ALA 130 H -0.07 0.33 0.05 -0.55 8.40 8.16 1bj1J1 ALA 130 HA -0.21 -0.04 0.27 -0.75 4.34 3.61 1bj1J1 ALA 130 HB3 -0.33 0.05 -0.15 -0.04 1.41 0.94 1bj1J1 SER 131 H -0.14 0.12 0.03 -0.55 8.46 7.93 1bj1J1 SER 131 HA -0.09 0.31 0.99 -0.75 4.49 4.95 1bj1J1 SER 131 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.86 1bj1J1 SER 131 HB3 -0.04 0.05 -0.07 -0.04 3.93 3.83 1bj1J1 VAL 132 H -0.13 0.62 0.20 -0.55 8.24 8.39 1bj1J1 VAL 132 HA 0.06 0.18 0.69 -0.75 4.13 4.31 1bj1J1 VAL 132 HB -0.29 -0.05 0.12 -0.04 2.12 1.86 1bj1J1 VAL 132 HG13 0.37 0.01 -0.11 -0.04 0.97 1.20 1bj1J1 VAL 132 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1bj1J1 VAL 133 H 0.25 0.65 0.36 -0.55 8.24 8.94 1bj1J1 VAL 133 HA 0.32 0.45 1.11 -0.75 4.13 5.26 1bj1J1 VAL 133 HB 0.35 -0.11 0.09 -0.04 2.12 2.41 1bj1J1 VAL 133 HG13 0.22 0.01 -0.01 -0.04 0.97 1.16 1bj1J1 VAL 133 HG23 0.08 0.04 -0.16 -0.04 0.95 0.86 1bj1J1 CYS 134 H 0.41 0.41 0.28 -0.55 8.50 9.05 1bj1J1 CYS 134 HA 0.22 0.29 0.92 -0.75 4.58 5.26 1bj1J1 CYS 134 HB2 0.06 0.01 -0.12 -0.04 2.97 2.89 1bj1J1 CYS 134 HB3 -0.10 -0.09 0.03 -0.04 2.97 2.77 1bj1J1 LEU 135 H 0.24 0.37 0.22 -0.55 8.37 8.65 1bj1J1 LEU 135 HA 0.17 0.34 1.09 -0.75 4.35 5.20 1bj1J1 LEU 135 HB2 0.24 -0.02 0.03 -0.04 1.64 1.84 1bj1J1 LEU 135 HB3 0.33 -0.03 0.13 -0.04 1.64 2.03 1bj1J1 LEU 135 HG 0.25 0.00 -0.35 -0.04 1.64 1.50 1bj1J1 LEU 135 HD13 0.13 0.04 -0.08 -0.04 0.93 0.98 1bj1J1 LEU 135 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1bj1J1 LEU 136 H 0.11 0.56 0.21 -0.55 8.37 8.69 1bj1J1 LEU 136 HA -0.05 0.15 0.53 -0.75 4.35 4.22 1bj1J1 LEU 136 HB2 -0.11 -0.06 0.13 -0.04 1.64 1.56 1bj1J1 LEU 136 HB3 -0.54 0.02 -0.10 -0.04 1.64 0.98 1bj1J1 LEU 136 HG -0.22 -0.00 -0.22 -0.04 1.64 1.15 1bj1J1 LEU 136 HD13 -0.07 -0.03 -0.35 -0.04 0.93 0.44 1bj1J1 LEU 136 HD23 -0.29 0.00 -0.19 -0.04 0.89 0.37 1bj1J1 ASN 137 H 0.23 0.86 0.07 -0.55 8.53 9.15 1bj1J1 ASN 137 HA 0.23 -0.03 0.68 -0.75 4.76 4.89 1bj1J1 ASN 137 HB2 0.39 0.09 0.11 -0.04 2.88 3.43 1bj1J1 ASN 137 HB3 0.29 0.02 0.08 -0.04 2.79 3.14 1bj1J1 ASN 137 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.98 1bj1J1 ASN 137 HD22 0.13 0.04 -0.09 -0.04 7.74 7.77 1bj1J1 ASN 138 H 0.20 0.06 0.24 -0.55 8.53 8.48 1bj1J1 ASN 138 HA 0.09 0.09 0.49 -0.75 4.76 4.67 1bj1J1 ASN 138 HB2 0.12 0.09 -0.02 -0.04 2.88 3.03 1bj1J1 ASN 138 HB3 0.08 0.01 -0.02 -0.04 2.79 2.82 1bj1J1 ASN 138 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 1bj1J1 ASN 138 HD22 0.05 0.04 -0.04 -0.04 7.74 7.76 1bj1J1 PHE 139 H -0.10 0.15 0.24 -0.55 8.34 8.08 1bj1J1 PHE 139 HA 0.06 0.10 0.34 -0.75 4.62 4.37 1bj1J1 PHE 139 HB2 -0.19 0.09 -0.17 -0.04 3.15 2.85 1bj1J1 PHE 139 HB3 -0.10 0.19 -0.73 -0.04 3.06 2.38 1bj1J1 PHE 139 HD2 -0.28 -0.02 -0.49 -0.04 7.28 6.45 1bj1J1 PHE 139 HE2 -0.04 0.07 -0.25 -0.04 7.38 7.12 1bj1J1 PHE 139 HZ -0.03 -0.04 -0.26 -0.04 7.32 6.95 1bj1J1 TYR 140 H 0.47 0.55 0.21 -0.55 8.29 8.97 1bj1J1 TYR 140 HA 0.15 0.05 0.39 -0.75 4.56 4.39 1bj1J1 TYR 140 HB2 0.01 0.26 0.05 -0.04 3.06 3.34 1bj1J1 TYR 140 HB3 0.09 0.06 -0.04 -0.04 2.98 3.05 1bj1J1 TYR 140 HD2 0.09 0.08 -0.22 -0.04 7.15 7.06 1bj1J1 TYR 140 HE2 0.12 0.11 0.02 -0.04 6.85 7.05 1bj1J1 PRO 141 HA -1.51 0.15 0.32 -0.51 4.44 2.89 1bj1J1 PRO 141 HB2 -0.29 -0.17 0.20 -0.04 2.28 1.98 1bj1J1 PRO 141 HB3 -0.61 0.09 0.15 -0.04 2.02 1.62 1bj1J1 PRO 141 HG2 -0.11 0.05 0.08 -0.04 2.03 2.01 1bj1J1 PRO 141 HG3 -0.15 0.06 0.11 -0.04 2.03 2.01 1bj1J1 PRO 141 HD2 -0.10 0.10 0.57 -0.04 3.68 4.21 1bj1J1 PRO 141 HD3 -0.09 0.11 0.09 -0.04 3.65 3.72 1bj1J1 ARG 142 H -0.34 0.13 0.14 -0.55 8.46 7.84 1bj1J1 ARG 142 HA -0.53 0.10 0.44 -0.75 4.34 3.60 1bj1J1 ARG 142 HB2 -0.75 0.02 0.11 -0.04 1.90 1.24 1bj1J1 ARG 142 HB3 -0.28 -0.03 0.08 -0.04 1.80 1.52 1bj1J1 ARG 142 HG2 -0.27 -0.00 -0.11 -0.04 1.67 1.25 1bj1J1 ARG 142 HG3 -0.77 0.02 0.05 -0.04 1.67 0.93 1bj1J1 ARG 142 HD2 -0.51 0.00 0.00 -0.04 3.22 2.68 1bj1J1 ARG 142 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.94 1bj1J1 GLU 143 H -0.06 -0.04 -0.12 -0.55 8.60 7.83 1bj1J1 GLU 143 HA 0.02 0.08 0.47 -0.75 4.29 4.11 1bj1J1 GLU 143 HB2 -0.01 0.06 -0.10 -0.04 2.09 2.00 1bj1J1 GLU 143 HB3 -0.03 0.01 0.05 -0.04 1.99 1.97 1bj1J1 GLU 143 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 1bj1J1 GLU 143 HG3 -0.06 0.04 -0.02 -0.04 2.34 2.25 1bj1J1 ALA 144 H 0.06 0.29 0.25 -0.55 8.40 8.45 1bj1J1 ALA 144 HA 0.10 0.16 0.66 -0.75 4.34 4.50 1bj1J1 ALA 144 HB3 0.01 0.01 -0.11 -0.04 1.41 1.29 1bj1J1 LYS 145 H -0.03 0.56 0.28 -0.55 8.42 8.69 1bj1J1 LYS 145 HA -0.02 0.14 0.94 -0.75 4.32 4.63 1bj1J1 LYS 145 HB2 -0.02 0.02 -0.07 -0.04 1.87 1.77 1bj1J1 LYS 145 HB3 -0.03 -0.03 0.16 -0.04 1.79 1.85 1bj1J1 LYS 145 HG2 -0.04 0.01 -0.40 -0.04 1.46 0.98 1bj1J1 LYS 145 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 1bj1J1 LYS 145 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1bj1J1 LYS 145 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1bj1J1 LYS 145 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1bj1J1 LYS 145 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1bj1J1 VAL 146 H -0.04 0.19 0.03 -0.55 8.24 7.87 1bj1J1 VAL 146 HA -0.20 0.35 0.84 -0.75 4.13 4.36 1bj1J1 VAL 146 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 1bj1J1 VAL 146 HG13 -0.47 -0.01 -0.26 -0.04 0.97 0.18 1bj1J1 VAL 146 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.58 1bj1J1 GLN 147 H -0.18 0.65 0.22 -0.55 8.47 8.61 1bj1J1 GLN 147 HA -0.00 0.12 0.90 -0.75 4.36 4.62 1bj1J1 GLN 147 HB2 -0.02 0.00 -0.02 -0.04 2.15 2.07 1bj1J1 GLN 147 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 1bj1J1 GLN 147 HG2 0.02 0.15 -0.26 -0.04 2.40 2.27 1bj1J1 GLN 147 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1bj1J1 GLN 147 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 1bj1J1 GLN 147 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 1bj1J1 TRP 148 H 0.25 0.18 0.15 -0.55 7.97 8.01 1bj1J1 TRP 148 HA 0.00 0.22 0.79 -0.75 4.62 4.88 1bj1J1 TRP 148 HB2 0.01 -0.03 0.07 -0.04 3.23 3.24 1bj1J1 TRP 148 HB3 0.02 0.02 0.02 -0.04 3.23 3.25 1bj1J1 TRP 148 HD1 0.03 0.04 -0.08 -0.04 7.22 7.16 1bj1J1 TRP 148 HE1 0.04 -0.04 -0.21 -0.04 10.20 9.95 1bj1J1 TRP 148 HE3 0.08 0.20 -0.07 -0.04 7.59 7.76 1bj1J1 TRP 148 HZ2 0.08 -0.07 -0.40 -0.04 7.44 7.01 1bj1J1 TRP 148 HZ3 0.14 0.02 -0.35 -0.04 7.13 6.90 1bj1J1 TRP 148 HH2 0.12 0.00 -0.69 -0.04 7.19 6.58 1bj1J1 LYS 149 H 0.30 0.57 0.24 -0.55 8.42 8.98 1bj1J1 LYS 149 HA 0.03 0.19 0.63 -0.75 4.32 4.42 1bj1J1 LYS 149 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1bj1J1 LYS 149 HB3 -0.03 -0.12 -0.16 -0.04 1.79 1.44 1bj1J1 LYS 149 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 1bj1J1 LYS 149 HG3 0.00 0.06 -0.46 -0.04 1.46 1.03 1bj1J1 LYS 149 HD2 -0.03 0.01 -0.16 -0.04 1.69 1.47 1bj1J1 LYS 149 HD3 -0.03 -0.09 -0.15 -0.04 1.68 1.37 1bj1J1 LYS 149 HE2 -0.02 0.04 -0.11 -0.04 2.99 2.86 1bj1J1 LYS 149 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.84 1bj1J1 VAL 150 H -0.10 0.64 0.05 -0.55 8.24 8.27 1bj1J1 VAL 150 HA -0.42 0.29 1.00 -0.75 4.13 4.24 1bj1J1 VAL 150 HB -0.32 0.05 0.15 -0.04 2.12 1.97 1bj1J1 VAL 150 HG13 -0.85 0.01 -0.07 -0.04 0.97 0.02 1bj1J1 VAL 150 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 1bj1J1 ASP 151 H -0.26 0.54 0.16 -0.55 8.40 8.28 1bj1J1 ASP 151 HA -0.13 -0.01 0.39 -0.75 4.63 4.12 1bj1J1 ASP 151 HB2 -0.08 0.25 -0.03 -0.04 2.71 2.81 1bj1J1 ASP 151 HB3 0.01 0.06 0.36 -0.04 2.70 3.09 1bj1J1 ASN 152 H -0.09 0.10 -0.11 -0.55 8.53 7.88 1bj1J1 ASN 152 HA -0.05 0.01 0.22 -0.75 4.76 4.19 1bj1J1 ASN 152 HB2 -0.04 0.29 0.00 -0.04 2.88 3.09 1bj1J1 ASN 152 HB3 -0.03 0.00 0.08 -0.04 2.79 2.80 1bj1J1 ASN 152 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.92 1bj1J1 ASN 152 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1bj1J1 ALA 153 H -0.09 0.21 -1.06 -0.55 8.40 6.92 1bj1J1 ALA 153 HA -0.03 0.11 0.65 -0.75 4.34 4.32 1bj1J1 ALA 153 HB3 -0.06 0.05 0.01 -0.04 1.41 1.38 1bj1J1 LEU 154 H -0.01 0.20 0.12 -0.55 8.37 8.13 1bj1J1 LEU 154 HA 0.03 0.19 0.62 -0.75 4.35 4.44 1bj1J1 LEU 154 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1bj1J1 LEU 154 HB3 0.03 0.07 0.05 -0.04 1.64 1.74 1bj1J1 LEU 154 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 1bj1J1 LEU 154 HD13 -0.01 0.01 0.10 -0.04 0.93 0.99 1bj1J1 LEU 154 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1bj1J1 GLN 155 H 0.10 0.21 0.04 -0.55 8.47 8.27 1bj1J1 GLN 155 HA 0.02 0.16 0.57 -0.75 4.36 4.35 1bj1J1 GLN 155 HB2 0.11 -0.09 -0.01 -0.04 2.15 2.12 1bj1J1 GLN 155 HB3 0.01 -0.05 -0.04 -0.04 2.02 1.89 1bj1J1 GLN 155 HG2 -0.02 -0.00 -0.05 -0.04 2.40 2.29 1bj1J1 GLN 155 HG3 -0.04 -0.01 -0.07 -0.04 2.39 2.23 1bj1J1 GLN 155 HE21 -0.05 0.00 -0.12 -0.04 6.97 6.75 1bj1J1 GLN 155 HE22 -0.07 0.17 -0.34 -0.04 7.69 7.41 1bj1J1 SER 156 H 0.02 0.26 0.14 -0.55 8.46 8.33 1bj1J1 SER 156 HA 0.06 0.02 0.69 -0.75 4.49 4.51 1bj1J1 SER 156 HB2 0.04 0.13 -0.19 -0.04 3.95 3.88 1bj1J1 SER 156 HB3 0.02 0.02 0.03 -0.04 3.93 3.97 1bj1J1 GLY 157 H 0.04 0.15 0.18 -0.55 8.43 8.25 1bj1J1 GLY 157 HA2 0.02 0.05 0.37 -0.51 4.01 3.95 1bj1J1 GLY 157 HA3 0.02 0.20 0.68 -0.51 4.01 4.39 1bj1J1 ASN 158 H 0.01 -0.02 -0.09 -0.55 8.53 7.88 1bj1J1 ASN 158 HA -0.01 0.25 0.86 -0.75 4.76 5.11 1bj1J1 ASN 158 HB2 -0.05 0.15 0.25 -0.04 2.88 3.19 1bj1J1 ASN 158 HB3 -0.02 0.07 -0.03 -0.04 2.79 2.77 1bj1J1 ASN 158 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 1bj1J1 ASN 158 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.71 1bj1J1 SER 159 H 0.02 0.06 0.09 -0.55 8.46 8.08 1bj1J1 SER 159 HA -0.06 0.53 1.16 -0.75 4.49 5.36 1bj1J1 SER 159 HB2 0.21 -0.00 -0.11 -0.04 3.95 4.01 1bj1J1 SER 159 HB3 -0.25 -0.00 -0.15 -0.04 3.93 3.49 1bj1J1 GLN 160 H 0.06 0.42 0.31 -0.55 8.47 8.71 1bj1J1 GLN 160 HA 0.07 0.14 0.88 -0.75 4.36 4.69 1bj1J1 GLN 160 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1bj1J1 GLN 160 HB3 0.05 0.03 -0.05 -0.04 2.02 2.01 1bj1J1 GLN 160 HG2 0.03 0.04 -0.02 -0.04 2.40 2.42 1bj1J1 GLN 160 HG3 0.02 -0.03 -0.40 -0.04 2.39 1.95 1bj1J1 GLN 160 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1bj1J1 GLN 160 HE22 0.02 0.01 -0.05 -0.04 7.69 7.64 1bj1J1 GLU 161 H 0.08 0.19 0.17 -0.55 8.60 8.50 1bj1J1 GLU 161 HA 0.12 0.44 1.17 -0.75 4.29 5.27 1bj1J1 GLU 161 HB2 0.09 0.01 -0.02 -0.04 2.09 2.14 1bj1J1 GLU 161 HB3 0.13 -0.04 0.01 -0.04 1.99 2.05 1bj1J1 GLU 161 HG2 0.09 -0.03 0.08 -0.04 2.34 2.44 1bj1J1 GLU 161 HG3 0.07 -0.00 0.20 -0.04 2.34 2.57 1bj1J1 SER 162 H 0.09 0.48 0.30 -0.55 8.46 8.79 1bj1J1 SER 162 HA 0.06 0.16 0.95 -0.75 4.49 4.91 1bj1J1 SER 162 HB2 0.07 -0.06 0.14 -0.04 3.95 4.05 1bj1J1 SER 162 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 1bj1J1 VAL 163 H 0.05 0.17 0.16 -0.55 8.24 8.08 1bj1J1 VAL 163 HA 0.09 0.18 1.00 -0.75 4.13 4.64 1bj1J1 VAL 163 HB 0.03 -0.00 0.07 -0.04 2.12 2.18 1bj1J1 VAL 163 HG13 0.01 0.05 0.11 -0.04 0.97 1.10 1bj1J1 VAL 163 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1bj1J1 THR 164 H 0.10 0.59 0.40 -0.55 8.28 8.82 1bj1J1 THR 164 HA 0.06 0.11 0.69 -0.75 4.39 4.50 1bj1J1 THR 164 HB 0.08 -0.00 0.19 -0.04 4.32 4.54 1bj1J1 THR 164 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1bj1J1 GLU 165 H 0.04 0.08 0.15 -0.55 8.60 8.33 1bj1J1 GLU 165 HA 0.10 0.12 0.66 -0.75 4.29 4.41 1bj1J1 GLU 165 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 1bj1J1 GLU 165 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 1bj1J1 GLU 165 HG2 0.34 0.02 0.05 -0.04 2.34 2.70 1bj1J1 GLU 165 HG3 0.24 -0.06 0.11 -0.04 2.34 2.60 1bj1J1 GLN 166 H -0.51 0.09 0.11 -0.55 8.47 7.61 1bj1J1 GLN 166 HA -0.90 0.18 0.32 -0.75 4.36 3.20 1bj1J1 GLN 166 HB2 -0.73 -0.01 0.10 -0.04 2.15 1.46 1bj1J1 GLN 166 HB3 -1.90 -0.01 0.12 -0.04 2.02 0.19 1bj1J1 GLN 166 HG2 -0.49 0.03 -0.19 -0.04 2.40 1.71 1bj1J1 GLN 166 HG3 -0.64 -0.01 -0.12 -0.04 2.39 1.57 1bj1J1 GLN 166 HE21 -0.03 0.47 0.20 -0.04 6.97 7.58 1bj1J1 GLN 166 HE22 -0.30 0.10 0.11 -0.04 7.69 7.56 1bj1J1 ASP 167 H -0.40 0.58 0.32 -0.55 8.40 8.35 1bj1J1 ASP 167 HA -0.13 0.11 0.60 -0.75 4.63 4.45 1bj1J1 ASP 167 HB2 -0.13 0.20 0.19 -0.04 2.71 2.93 1bj1J1 ASP 167 HB3 -0.15 -0.31 0.27 -0.04 2.70 2.47 1bj1J1 SER 168 H -0.03 0.20 0.21 -0.55 8.46 8.29 1bj1J1 SER 168 HA 0.00 0.30 0.48 -0.75 4.49 4.52 1bj1J1 SER 168 HB2 0.06 -0.05 0.19 -0.04 3.95 4.11 1bj1J1 SER 168 HB3 0.13 0.12 0.18 -0.04 3.93 4.31 1bj1J1 LYS 169 H -0.05 -0.13 -0.57 -0.55 8.42 7.12 1bj1J1 LYS 169 HA -0.01 0.23 0.87 -0.75 4.32 4.66 1bj1J1 LYS 169 HB2 -0.03 -0.11 0.08 -0.04 1.87 1.78 1bj1J1 LYS 169 HB3 -0.02 0.05 -0.04 -0.04 1.79 1.75 1bj1J1 LYS 169 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.41 1bj1J1 LYS 169 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 1bj1J1 LYS 169 HD2 0.01 0.04 -0.42 -0.04 1.69 1.28 1bj1J1 LYS 169 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 1bj1J1 LYS 169 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1bj1J1 LYS 169 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1bj1J1 ASP 170 H -0.07 -0.06 0.07 -0.55 8.40 7.79 1bj1J1 ASP 170 HA -0.06 0.29 0.92 -0.75 4.63 5.02 1bj1J1 ASP 170 HB2 -0.05 0.07 0.07 -0.04 2.71 2.76 1bj1J1 ASP 170 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 1bj1J1 SER 171 H -0.14 0.32 0.08 -0.55 8.46 8.17 1bj1J1 SER 171 HA -0.27 0.15 0.34 -0.75 4.49 3.95 1bj1J1 SER 171 HB2 -0.25 0.15 0.01 -0.04 3.95 3.82 1bj1J1 SER 171 HB3 -0.26 -0.01 0.13 -0.04 3.93 3.75 1bj1J1 THR 172 H -0.22 -0.11 -0.01 -0.55 8.28 7.40 1bj1J1 THR 172 HA -0.17 0.47 0.98 -0.75 4.39 4.92 1bj1J1 THR 172 HB -0.09 -0.19 0.26 -0.04 4.32 4.25 1bj1J1 THR 172 HG23 -0.02 0.03 -0.19 -0.04 1.22 1.00 1bj1J1 TYR 173 H -0.34 0.37 0.25 -0.55 8.29 8.02 1bj1J1 TYR 173 HA -0.18 0.23 0.71 -0.75 4.56 4.56 1bj1J1 TYR 173 HB2 -0.72 0.05 -0.05 -0.04 3.06 2.30 1bj1J1 TYR 173 HB3 -0.23 0.04 0.10 -0.04 2.98 2.85 1bj1J1 TYR 173 HD2 -0.19 0.19 -0.19 -0.04 7.15 6.92 1bj1J1 TYR 173 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 1bj1J1 SER 174 H 0.09 0.23 0.27 -0.55 8.46 8.50 1bj1J1 SER 174 HA 0.35 0.31 0.75 -0.75 4.49 5.14 1bj1J1 SER 174 HB2 0.08 -0.04 0.02 -0.04 3.95 3.97 1bj1J1 SER 174 HB3 0.13 0.04 -0.02 -0.04 3.93 4.04 1bj1J1 LEU 175 H 0.26 0.33 0.17 -0.55 8.37 8.59 1bj1J1 LEU 175 HA 0.14 0.29 0.92 -0.75 4.35 4.94 1bj1J1 LEU 175 HB2 0.31 0.01 -0.16 -0.04 1.64 1.76 1bj1J1 LEU 175 HB3 0.11 -0.05 -0.06 -0.04 1.64 1.60 1bj1J1 LEU 175 HG 0.12 0.01 -0.01 -0.04 1.64 1.73 1bj1J1 LEU 175 HD13 0.12 0.01 -0.09 -0.04 0.93 0.93 1bj1J1 LEU 175 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1bj1J1 SER 176 H 0.11 0.63 0.29 -0.55 8.46 8.95 1bj1J1 SER 176 HA 0.15 0.17 0.97 -0.75 4.49 5.03 1bj1J1 SER 176 HB2 0.11 0.03 0.04 -0.04 3.95 4.09 1bj1J1 SER 176 HB3 0.10 -0.01 0.01 -0.04 3.93 3.98 1bj1J1 SER 177 H 0.23 0.37 0.29 -0.55 8.46 8.81 1bj1J1 SER 177 HA 0.26 0.22 0.95 -0.75 4.49 5.17 1bj1J1 SER 177 HB2 0.18 0.01 -0.08 -0.04 3.95 4.02 1bj1J1 SER 177 HB3 0.53 -0.05 0.06 -0.04 3.93 4.43 1bj1J1 THR 178 H 0.22 0.27 0.15 -0.55 8.28 8.37 1bj1J1 THR 178 HA 0.06 0.42 1.10 -0.75 4.39 5.22 1bj1J1 THR 178 HB 0.02 -0.07 0.17 -0.04 4.32 4.41 1bj1J1 THR 178 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.95 1bj1J1 LEU 179 H -0.51 0.70 0.19 -0.55 8.37 8.20 1bj1J1 LEU 179 HA -0.46 0.15 0.75 -0.75 4.35 4.03 1bj1J1 LEU 179 HB2 -2.07 -0.06 -0.03 -0.04 1.64 -0.56 1bj1J1 LEU 179 HB3 -0.91 -0.04 0.15 -0.04 1.64 0.80 1bj1J1 LEU 179 HG -0.25 0.07 -0.33 -0.04 1.64 1.09 1bj1J1 LEU 179 HD13 -0.34 0.01 -0.12 -0.04 0.93 0.44 1bj1J1 LEU 179 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.54 1bj1J1 THR 180 H -0.14 0.57 0.30 -0.55 8.28 8.46 1bj1J1 THR 180 HA -0.08 0.22 1.17 -0.75 4.39 4.94 1bj1J1 THR 180 HB -0.05 0.02 0.14 -0.04 4.32 4.39 1bj1J1 THR 180 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 1bj1J1 LEU 181 H -0.02 0.74 0.36 -0.55 8.37 8.91 1bj1J1 LEU 181 HA 0.03 0.14 0.67 -0.75 4.35 4.43 1bj1J1 LEU 181 HB2 0.18 0.09 -0.13 -0.04 1.64 1.74 1bj1J1 LEU 181 HB3 0.12 -0.04 0.00 -0.04 1.64 1.69 1bj1J1 LEU 181 HG 0.04 0.02 -0.50 -0.04 1.64 1.16 1bj1J1 LEU 181 HD13 0.13 0.02 -0.17 -0.04 0.93 0.87 1bj1J1 LEU 181 HD23 0.30 -0.00 -0.12 -0.04 0.89 1.02 1bj1J1 SER 182 H 0.07 0.09 0.08 -0.55 8.46 8.15 1bj1J1 SER 182 HA 0.02 0.27 0.86 -0.75 4.49 4.88 1bj1J1 SER 182 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 1bj1J1 SER 182 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 1bj1J1 LYS 183 H 0.02 0.55 -0.16 -0.55 8.42 8.27 1bj1J1 LYS 183 HA 0.02 0.18 0.26 -0.75 4.32 4.03 1bj1J1 LYS 183 HB2 -0.00 0.00 -0.03 -0.04 1.87 1.80 1bj1J1 LYS 183 HB3 0.02 -0.11 0.12 -0.04 1.79 1.79 1bj1J1 LYS 183 HG2 0.04 -0.04 -0.20 -0.04 1.46 1.22 1bj1J1 LYS 183 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1bj1J1 LYS 183 HD2 -0.00 0.14 0.09 -0.04 1.69 1.87 1bj1J1 LYS 183 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1bj1J1 LYS 183 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 1bj1J1 LYS 183 HE3 -0.00 -0.06 -0.21 -0.04 2.99 2.68 1bj1J1 ALA 184 H 0.05 0.12 -0.09 -0.55 8.40 7.92 1bj1J1 ALA 184 HA 0.06 0.14 0.36 -0.75 4.34 4.15 1bj1J1 ALA 184 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 1bj1J1 ASP 185 H 0.07 0.02 -0.26 -0.55 8.40 7.69 1bj1J1 ASP 185 HA 0.03 0.12 0.36 -0.75 4.63 4.39 1bj1J1 ASP 185 HB2 0.06 -0.02 0.05 -0.04 2.71 2.75 1bj1J1 ASP 185 HB3 0.10 -0.11 0.01 -0.04 2.70 2.65 1bj1J1 TYR 186 H 0.22 0.34 -0.57 -0.55 8.29 7.73 1bj1J1 TYR 186 HA 0.23 -0.01 0.46 -0.75 4.56 4.49 1bj1J1 TYR 186 HB2 0.04 -0.01 -0.08 -0.04 3.06 2.97 1bj1J1 TYR 186 HB3 0.05 0.32 0.15 -0.04 2.98 3.46 1bj1J1 TYR 186 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 1bj1J1 TYR 186 HE2 -0.30 -0.04 -0.05 -0.04 6.85 6.42 1bj1J1 GLU 187 H 0.20 0.38 -0.10 -0.55 8.60 8.53 1bj1J1 GLU 187 HA 0.05 0.12 0.61 -0.75 4.29 4.31 1bj1J1 GLU 187 HB2 0.11 0.01 0.19 -0.04 2.09 2.36 1bj1J1 GLU 187 HB3 0.08 -0.03 0.18 -0.04 1.99 2.17 1bj1J1 GLU 187 HG2 0.17 -0.03 -0.00 -0.04 2.34 2.45 1bj1J1 GLU 187 HG3 0.43 -0.04 -0.09 -0.04 2.34 2.60 1bj1J1 LYS 188 H -0.08 0.10 -0.16 -0.55 8.42 7.73 1bj1J1 LYS 188 HA -0.11 0.06 0.48 -0.75 4.32 3.99 1bj1J1 LYS 188 HB2 -0.25 -0.08 0.12 -0.04 1.87 1.62 1bj1J1 LYS 188 HB3 -0.12 0.10 -0.03 -0.04 1.79 1.70 1bj1J1 LYS 188 HG2 -0.12 -0.03 -0.13 -0.04 1.46 1.14 1bj1J1 LYS 188 HG3 -0.71 0.07 -0.16 -0.04 1.46 0.61 1bj1J1 LYS 188 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.52 1bj1J1 LYS 188 HD3 -0.42 -0.04 -0.04 -0.04 1.68 1.14 1bj1J1 LYS 188 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1bj1J1 LYS 188 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.83 1bj1J1 HIS 189 H -0.09 0.16 0.26 -0.55 8.41 8.19 1bj1J1 HIS 189 HA -0.14 0.15 0.82 -0.75 4.63 4.71 1bj1J1 HIS 189 HB2 -0.32 0.10 -0.03 -0.04 3.26 2.98 1bj1J1 HIS 189 HB3 -0.38 -0.19 -0.05 -0.04 3.20 2.54 1bj1J1 HIS 189 HD2 -0.11 -0.02 0.03 -0.04 6.97 6.83 1bj1J1 HIS 189 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 1bj1J1 LYS 190 H -0.19 0.00 0.11 -0.55 8.42 7.79 1bj1J1 LYS 190 HA -0.02 0.25 1.01 -0.75 4.32 4.80 1bj1J1 LYS 190 HB2 -0.03 0.11 -0.19 -0.04 1.87 1.72 1bj1J1 LYS 190 HB3 -0.07 -0.10 0.12 -0.04 1.79 1.70 1bj1J1 LYS 190 HG2 0.02 -0.42 0.06 -0.04 1.46 1.08 1bj1J1 LYS 190 HG3 0.03 0.29 0.04 -0.04 1.46 1.78 1bj1J1 LYS 190 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1bj1J1 LYS 190 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.52 1bj1J1 LYS 190 HE2 0.01 0.10 -0.05 -0.04 2.99 3.01 1bj1J1 LYS 190 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1bj1J1 VAL 191 H -0.19 0.08 0.20 -0.55 8.24 7.78 1bj1J1 VAL 191 HA -0.19 0.21 0.66 -0.75 4.13 4.05 1bj1J1 VAL 191 HB -0.16 -0.14 0.24 -0.04 2.12 2.02 1bj1J1 VAL 191 HG13 -0.10 0.02 -0.17 -0.04 0.97 0.69 1bj1J1 VAL 191 HG23 -0.07 0.02 0.04 -0.04 0.95 0.89 1bj1J1 TYR 192 H -0.36 0.53 0.46 -0.55 8.29 8.38 1bj1J1 TYR 192 HA -0.12 0.17 0.97 -0.75 4.56 4.83 1bj1J1 TYR 192 HB2 -1.24 0.00 0.23 -0.04 3.06 2.01 1bj1J1 TYR 192 HB3 -0.10 -0.00 -0.01 -0.04 2.98 2.83 1bj1J1 TYR 192 HD2 -0.32 0.08 0.03 -0.04 7.15 6.91 1bj1J1 TYR 192 HE2 -0.31 0.04 -0.09 -0.04 6.85 6.45 1bj1J1 ALA 193 H 0.13 0.60 0.37 -0.55 8.40 8.95 1bj1J1 ALA 193 HA 0.08 0.37 1.11 -0.75 4.34 5.15 1bj1J1 ALA 193 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.21 1bj1J1 CYS 194 H -0.11 0.53 0.26 -0.55 8.50 8.63 1bj1J1 CYS 194 HA -0.75 0.12 0.73 -0.75 4.58 3.92 1bj1J1 CYS 194 HB2 -1.02 -0.00 -0.11 -0.04 2.97 1.80 1bj1J1 CYS 194 HB3 -1.61 0.01 -0.13 -0.04 2.97 1.21 1bj1J1 GLU 195 H -0.31 0.79 0.18 -0.55 8.60 8.70 1bj1J1 GLU 195 HA -0.16 0.19 1.13 -0.75 4.29 4.70 1bj1J1 GLU 195 HB2 -0.10 -0.06 0.01 -0.04 2.09 1.90 1bj1J1 GLU 195 HB3 -0.12 -0.06 0.19 -0.04 1.99 1.96 1bj1J1 GLU 195 HG2 -0.10 0.08 -0.40 -0.04 2.34 1.88 1bj1J1 GLU 195 HG3 -0.08 0.09 -0.09 -0.04 2.34 2.22 1bj1J1 VAL 196 H -0.15 0.41 0.09 -0.55 8.24 8.03 1bj1J1 VAL 196 HA -0.16 0.12 0.61 -0.75 4.13 3.94 1bj1J1 VAL 196 HB -0.15 -0.04 0.01 -0.04 2.12 1.90 1bj1J1 VAL 196 HG13 -0.19 -0.02 -0.26 -0.04 0.97 0.46 1bj1J1 VAL 196 HG23 -0.21 0.00 -0.25 -0.04 0.95 0.46 1bj1J1 THR 197 H -0.09 0.28 0.24 -0.55 8.28 8.17 1bj1J1 THR 197 HA -0.04 0.14 0.89 -0.75 4.39 4.63 1bj1J1 THR 197 HB -0.04 -0.14 0.23 -0.04 4.32 4.33 1bj1J1 THR 197 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1bj1J1 HIS 198 H 0.01 0.38 0.16 -0.55 8.41 8.41 1bj1J1 HIS 198 HA -0.05 0.18 0.68 -0.75 4.63 4.69 1bj1J1 HIS 198 HB2 -0.17 0.05 -0.21 -0.04 3.26 2.89 1bj1J1 HIS 198 HB3 -0.10 -0.03 -0.02 -0.04 3.20 3.01 1bj1J1 HIS 198 HD2 0.02 0.34 0.24 -0.04 6.97 7.52 1bj1J1 HIS 198 HE1 0.22 0.43 -0.12 -0.04 7.75 8.23 1bj1J1 GLN 199 H -0.89 0.28 0.14 -0.55 8.47 7.45 1bj1J1 GLN 199 HA -0.16 0.13 0.44 -0.75 4.36 4.02 1bj1J1 GLN 199 HB2 -0.31 -0.01 0.13 -0.04 2.15 1.93 1bj1J1 GLN 199 HB3 -0.38 0.07 0.08 -0.04 2.02 1.75 1bj1J1 GLN 199 HG2 -0.09 0.02 -0.00 -0.04 2.40 2.29 1bj1J1 GLN 199 HG3 -0.10 0.02 0.08 -0.04 2.39 2.35 1bj1J1 GLN 199 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1bj1J1 GLN 199 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1bj1J1 GLY 200 H -0.31 0.07 -0.24 -0.55 8.43 7.41 1bj1J1 GLY 200 HA2 0.05 0.12 0.38 -0.51 4.01 4.06 1bj1J1 GLY 200 HA3 0.24 0.06 -0.03 -0.51 4.01 3.77 1bj1J1 LEU 201 H 0.02 0.27 -0.72 -0.55 8.37 7.39 1bj1J1 LEU 201 HA 0.01 0.10 0.84 -0.75 4.35 4.55 1bj1J1 LEU 201 HB2 0.04 -0.17 0.10 -0.04 1.64 1.56 1bj1J1 LEU 201 HB3 -0.02 0.07 -0.16 -0.04 1.64 1.49 1bj1J1 LEU 201 HG -0.04 0.11 0.05 -0.04 1.64 1.72 1bj1J1 LEU 201 HD13 -0.00 0.03 -0.11 -0.04 0.93 0.80 1bj1J1 LEU 201 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.68 1bj1J1 SER 202 H -0.01 0.16 0.07 -0.55 8.46 8.14 1bj1J1 SER 202 HA -0.02 0.08 0.35 -0.75 4.49 4.15 1bj1J1 SER 202 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1bj1J1 SER 202 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1bj1J1 SER 203 H -0.02 0.12 -0.12 -0.55 8.46 7.89 1bj1J1 SER 203 HA -0.03 0.21 0.77 -0.75 4.49 4.69 1bj1J1 SER 203 HB2 -0.03 -0.06 0.01 -0.04 3.95 3.84 1bj1J1 SER 203 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.93 1bj1J1 PRO 204 HA -0.05 0.06 0.65 -0.51 4.44 4.59 1bj1J1 PRO 204 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.23 1bj1J1 PRO 204 HB3 -0.06 0.08 -0.02 -0.04 2.02 1.98 1bj1J1 PRO 204 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 1bj1J1 PRO 204 HG3 -0.04 -0.00 0.09 -0.04 2.03 2.04 1bj1J1 PRO 204 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1bj1J1 PRO 204 HD3 -0.03 0.21 0.16 -0.04 3.65 3.94 1bj1J1 VAL 205 H -0.07 0.14 0.33 -0.55 8.24 8.09 1bj1J1 VAL 205 HA -0.07 0.10 0.58 -0.75 4.13 3.99 1bj1J1 VAL 205 HB -0.11 -0.07 0.10 -0.04 2.12 2.00 1bj1J1 VAL 205 HG13 -0.10 -0.00 0.06 -0.04 0.97 0.89 1bj1J1 VAL 205 HG23 -0.07 0.03 0.09 -0.04 0.95 0.96 1bj1J1 THR 206 H -0.08 0.25 0.19 -0.55 8.28 8.09 1bj1J1 THR 206 HA -0.12 0.19 0.62 -0.75 4.39 4.33 1bj1J1 THR 206 HB -0.06 -0.05 -0.05 -0.04 4.32 4.13 1bj1J1 THR 206 HG23 -0.08 0.01 -0.23 -0.04 1.22 0.88 1bj1J1 LYS 207 H -0.10 0.42 0.26 -0.55 8.42 8.44 1bj1J1 LYS 207 HA -0.04 0.18 0.92 -0.75 4.32 4.62 1bj1J1 LYS 207 HB2 -0.10 -0.03 -0.04 -0.04 1.87 1.66 1bj1J1 LYS 207 HB3 -0.01 -0.00 -0.12 -0.04 1.79 1.62 1bj1J1 LYS 207 HG2 -0.14 -0.01 -0.24 -0.04 1.46 1.03 1bj1J1 LYS 207 HG3 -0.06 0.03 0.05 -0.04 1.46 1.44 1bj1J1 LYS 207 HD2 -0.09 0.19 -0.03 -0.04 1.69 1.72 1bj1J1 LYS 207 HD3 -0.15 -0.10 -0.24 -0.04 1.68 1.14 1bj1J1 LYS 207 HE2 -0.25 0.18 0.01 -0.04 2.99 2.88 1bj1J1 LYS 207 HE3 -0.11 -0.02 0.04 -0.04 2.99 2.86 1bj1J1 SER 208 H 0.03 0.27 0.22 -0.55 8.46 8.44 1bj1J1 SER 208 HA 0.10 0.31 0.85 -0.75 4.49 5.00 1bj1J1 SER 208 HB2 -0.04 0.00 -0.06 -0.04 3.95 3.82 1bj1J1 SER 208 HB3 -0.01 -0.05 -0.22 -0.04 3.93 3.61 1bj1J1 PHE 209 H -0.16 0.47 0.35 -0.55 8.34 8.45 1bj1J1 PHE 209 HA 0.06 0.12 0.75 -0.75 4.62 4.80 1bj1J1 PHE 209 HB2 0.08 0.02 0.09 -0.04 3.15 3.30 1bj1J1 PHE 209 HB3 0.07 0.06 -0.09 -0.04 3.06 3.05 1bj1J1 PHE 209 HD2 0.14 0.04 -0.34 -0.04 7.28 7.08 1bj1J1 PHE 209 HE2 0.16 -0.01 -0.11 -0.04 7.38 7.39 1bj1J1 PHE 209 HZ -0.08 -0.00 0.01 -0.04 7.32 7.20 1bj1J1 ASN 210 H 0.21 0.16 0.11 -0.55 8.53 8.46 1bj1J1 ASN 210 HA 0.01 0.08 0.66 -0.75 4.76 4.76 1bj1J1 ASN 210 HB2 0.10 -0.05 0.10 -0.04 2.88 3.00 1bj1J1 ASN 210 HB3 0.06 0.09 -0.06 -0.04 2.79 2.84 1bj1J1 ASN 210 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1bj1J1 ASN 210 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1bj1J1 ARG 211 H 0.07 0.41 0.15 -0.55 8.46 8.54 1bj1J1 ARG 211 HA 0.46 -0.03 0.45 -0.75 4.34 4.46 1bj1J1 ARG 211 HB2 0.32 0.09 0.23 -0.04 1.90 2.50 1bj1J1 ARG 211 HB3 0.11 -0.10 0.36 -0.04 1.80 2.13 1bj1J1 ARG 211 HG2 0.18 -0.02 -0.26 -0.04 1.67 1.53 1bj1J1 ARG 211 HG3 0.36 -0.07 0.01 -0.04 1.67 1.93 1bj1J1 ARG 211 HD2 -0.27 -0.05 -0.09 -0.04 3.22 2.77 1bj1J1 ARG 211 HD3 0.01 0.38 0.20 -0.04 3.22 3.77 1bj1J1 GLY 212 H 0.24 0.13 0.23 -0.55 8.43 8.48 1bj1J1 GLY 212 HA2 0.12 -0.02 0.32 -0.51 4.01 3.92 1bj1J1 GLY 212 HA3 0.10 0.16 0.74 -0.51 4.01 4.50 1bj1J1 GLU 213 H 0.18 0.38 0.05 -0.55 8.60 8.66 1bj1J1 GLU 213 HA 0.07 0.19 0.63 -0.75 4.29 4.43 1bj1J1 GLU 213 HB2 0.12 0.08 0.05 -0.04 2.09 2.30 1bj1J1 GLU 213 HB3 0.08 -0.03 0.06 -0.04 1.99 2.06 1bj1J1 GLU 213 HG2 0.06 0.01 -0.07 -0.04 2.34 2.29 1bj1J1 GLU 213 HG3 0.08 0.04 -0.70 -0.04 2.34 1.72