============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 30.176 62.954 58.570 -99.200 -91.000 PHE 24 1.000 25.157 65.586 55.964 -99.200 -91.000 TRP 32 1.040 20.785 67.224 51.568 -99.200 -91.000 TRP6 32 1.020 19.049 65.958 52.539 -99.200 -91.000 PHE 35 1.000 19.138 64.896 63.498 -99.200 -91.000 HIS 47 0.900 23.355 50.783 69.139 -99.200 -91.000 PHE 55 1.000 14.729 60.494 63.370 -99.200 -91.000 TYR 60 0.840 15.726 63.427 59.986 -99.200 -91.000 TYR 69 0.840 34.909 48.884 55.865 -99.200 -91.000 TRP 70 1.040 34.620 49.225 50.345 -99.200 -91.000 TRP6 70 1.020 34.663 46.982 51.100 -99.200 -91.000 PHE 78 1.000 30.982 52.729 40.552 -99.200 -91.000 HIS 79 0.900 28.841 52.392 44.930 -99.200 -91.000 HIS 81 0.900 28.524 59.994 49.508 -99.200 -91.000 PHE 86 1.000 15.458 58.121 57.129 -99.200 -91.000 TYR 96 0.840 12.010 55.968 61.261 -99.200 -91.000 TYR 105 0.840 34.197 48.380 41.284 -99.200 -91.000 TYR 107 0.840 25.181 51.614 48.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b15B1 PRO 11 HA 0.07 0.12 0.62 -0.51 4.44 4.73 2b15B1 PRO 11 HB2 0.21 0.04 0.03 -0.04 2.28 2.52 2b15B1 PRO 11 HB3 0.19 0.03 0.12 -0.04 2.02 2.32 2b15B1 PRO 11 HG2 -0.19 0.02 -0.20 -0.04 2.03 1.62 2b15B1 PRO 11 HG3 0.15 0.04 -0.33 -0.04 2.03 1.86 2b15B1 PRO 11 HD2 -0.02 0.21 -0.06 -0.04 3.68 3.77 2b15B1 PRO 11 HD3 0.04 0.03 0.00 -0.04 3.65 3.68 2b15B1 LEU 12 H -0.13 0.10 -0.43 -0.55 8.37 7.36 2b15B1 LEU 12 HA -0.12 0.36 0.99 -0.75 4.35 4.83 2b15B1 LEU 12 HB2 -0.89 0.04 -0.24 -0.04 1.64 0.51 2b15B1 LEU 12 HB3 -0.38 -0.11 -0.04 -0.04 1.64 1.07 2b15B1 LEU 12 HG -0.16 -0.00 -0.35 -0.04 1.64 1.09 2b15B1 LEU 12 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.76 2b15B1 LEU 12 HD23 -0.23 -0.01 -0.19 -0.04 0.89 0.42 2b15B1 MET 13 H -0.09 0.69 0.40 -0.55 8.47 8.93 2b15B1 MET 13 HA -0.18 0.24 0.95 -0.75 4.52 4.77 2b15B1 MET 13 HB2 -0.11 0.02 -0.12 -0.04 2.15 1.89 2b15B1 MET 13 HB3 -0.12 -0.04 0.03 -0.04 2.03 1.85 2b15B1 MET 13 HG2 -0.57 0.16 0.00 -0.04 2.63 2.18 2b15B1 MET 13 HG3 -0.53 -0.04 -0.08 -0.04 2.56 1.87 2b15B1 MET 13 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.85 2b15B1 VAL 14 H -0.19 0.47 0.30 -0.55 8.24 8.27 2b15B1 VAL 14 HA -0.10 0.34 1.13 -0.75 4.13 4.75 2b15B1 VAL 14 HB -0.11 -0.05 0.07 -0.04 2.12 1.99 2b15B1 VAL 14 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 2b15B1 VAL 14 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 2b15B1 LYS 15 H -0.08 0.69 0.39 -0.55 8.42 8.86 2b15B1 LYS 15 HA -0.10 0.29 1.07 -0.75 4.32 4.83 2b15B1 LYS 15 HB2 -0.08 -0.04 -0.17 -0.04 1.87 1.53 2b15B1 LYS 15 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 2b15B1 LYS 15 HG2 -0.05 0.03 -0.25 -0.04 1.46 1.15 2b15B1 LYS 15 HG3 -0.05 0.04 -0.10 -0.04 1.46 1.31 2b15B1 LYS 15 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.45 2b15B1 LYS 15 HD3 -0.03 -0.03 -0.15 -0.04 1.68 1.43 2b15B1 LYS 15 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.81 2b15B1 LYS 15 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2b15B1 VAL 16 H -0.09 0.71 0.37 -0.55 8.24 8.68 2b15B1 VAL 16 HA -0.09 0.24 1.18 -0.75 4.13 4.71 2b15B1 VAL 16 HB -0.19 0.07 0.15 -0.04 2.12 2.11 2b15B1 VAL 16 HG13 -0.25 -0.01 -0.05 -0.04 0.97 0.61 2b15B1 VAL 16 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.54 2b15B1 LEU 17 H -0.06 0.67 0.48 -0.55 8.37 8.91 2b15B1 LEU 17 HA -0.05 0.13 1.05 -0.75 4.35 4.73 2b15B1 LEU 17 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 2b15B1 LEU 17 HB3 0.01 0.06 -0.02 -0.04 1.64 1.66 2b15B1 LEU 17 HG -0.02 -0.04 -0.25 -0.04 1.64 1.28 2b15B1 LEU 17 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 2b15B1 LEU 17 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 2b15B1 ASP 18 H 0.01 0.90 0.28 -0.55 8.40 9.04 2b15B1 ASP 18 HA 0.11 0.15 0.90 -0.75 4.63 5.03 2b15B1 ASP 18 HB2 0.02 0.04 -0.10 -0.04 2.71 2.63 2b15B1 ASP 18 HB3 0.09 0.09 0.08 -0.04 2.70 2.92 2b15B1 ALA 19 H 0.28 0.82 0.35 -0.55 8.40 9.31 2b15B1 ALA 19 HA 0.11 0.11 0.45 -0.75 4.34 4.26 2b15B1 ALA 19 HB3 0.14 0.01 -0.05 -0.04 1.41 1.47 2b15B1 VAL 20 H 0.35 0.02 -0.08 -0.55 8.24 7.98 2b15B1 VAL 20 HA 0.12 0.18 0.71 -0.75 4.13 4.38 2b15B1 VAL 20 HB 0.45 -0.05 0.09 -0.04 2.12 2.57 2b15B1 VAL 20 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2b15B1 VAL 20 HG23 0.04 0.00 0.05 -0.04 0.95 1.01 2b15B1 ARG 21 H 0.20 -0.04 -0.09 -0.55 8.46 7.98 2b15B1 ARG 21 HA 0.09 0.21 0.65 -0.75 4.34 4.53 2b15B1 ARG 21 HB2 0.11 -0.02 -0.06 -0.04 1.90 1.89 2b15B1 ARG 21 HB3 0.08 0.06 0.03 -0.04 1.80 1.92 2b15B1 GLY 22 H 0.10 0.10 -0.23 -0.55 8.43 7.85 2b15B1 GLY 22 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 2b15B1 GLY 22 HA3 0.05 0.05 0.41 -0.51 4.01 4.02 2b15B1 SER 23 H 0.06 0.30 0.20 -0.55 8.46 8.47 2b15B1 SER 23 HA 0.03 0.17 0.76 -0.75 4.49 4.69 2b15B1 SER 23 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 2b15B1 SER 23 HB3 0.04 0.11 -0.36 -0.04 3.93 3.68 2b15B1 PRO 24 HA -0.03 0.10 0.64 -0.51 4.44 4.65 2b15B1 PRO 24 HB2 -0.01 0.01 -0.32 -0.04 2.28 1.92 2b15B1 PRO 24 HB3 -0.02 0.16 -0.56 -0.04 2.02 1.56 2b15B1 PRO 24 HG2 0.00 0.18 0.12 -0.04 2.03 2.29 2b15B1 PRO 24 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2b15B1 PRO 24 HD2 0.02 0.12 0.22 -0.04 3.68 3.99 2b15B1 PRO 24 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 2b15B1 ALA 25 H -0.12 0.63 0.19 -0.55 8.40 8.56 2b15B1 ALA 25 HA -0.09 0.11 0.71 -0.75 4.34 4.32 2b15B1 ALA 25 HB3 -0.66 -0.02 -0.16 -0.04 1.41 0.53 2b15B1 ILE 26 H 0.09 0.21 0.01 -0.55 8.25 8.02 2b15B1 ILE 26 HA -0.03 0.16 0.43 -0.75 4.18 3.99 2b15B1 ILE 26 HB 0.04 0.01 0.01 -0.04 1.89 1.91 2b15B1 ILE 26 HG12 -0.00 0.00 -0.11 -0.04 1.49 1.34 2b15B1 ILE 26 HG13 0.01 0.04 -0.30 -0.04 1.21 0.92 2b15B1 ILE 26 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 2b15B1 ILE 26 HD13 0.01 0.00 0.03 -0.04 0.88 0.89 2b15B1 ASN 27 H -0.02 0.55 0.07 -0.55 8.53 8.59 2b15B1 ASN 27 HA -0.02 0.09 0.27 -0.75 4.76 4.35 2b15B1 ASN 27 HB2 0.01 -0.06 -0.29 -0.04 2.88 2.50 2b15B1 ASN 27 HB3 0.03 0.15 0.06 -0.04 2.79 2.98 2b15B1 ASN 27 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2b15B1 ASN 27 HD22 0.00 0.04 0.01 -0.04 7.74 7.76 2b15B1 VAL 28 H -0.07 0.09 -0.26 -0.55 8.24 7.45 2b15B1 VAL 28 HA -0.01 0.14 0.63 -0.75 4.13 4.14 2b15B1 VAL 28 HB -0.16 -0.04 -0.02 -0.04 2.12 1.85 2b15B1 VAL 28 HG13 -0.15 0.04 -0.23 -0.04 0.97 0.60 2b15B1 VAL 28 HG23 -0.42 0.01 -0.29 -0.04 0.95 0.21 2b15B1 ALA 29 H -0.00 0.16 0.19 -0.55 8.40 8.20 2b15B1 ALA 29 HA -0.06 0.24 0.79 -0.75 4.34 4.56 2b15B1 ALA 29 HB3 0.04 -0.00 0.11 -0.04 1.41 1.53 2b15B1 VAL 30 H -0.16 0.68 0.39 -0.55 8.24 8.61 2b15B1 VAL 30 HA -0.02 0.28 1.02 -0.75 4.13 4.65 2b15B1 VAL 30 HB -0.11 -0.04 -0.00 -0.04 2.12 1.92 2b15B1 VAL 30 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.60 2b15B1 VAL 30 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.54 2b15B1 HIS 31 H 0.08 0.64 0.34 -0.55 8.41 8.93 2b15B1 HIS 31 HA -0.19 0.19 1.14 -0.75 4.63 5.01 2b15B1 HIS 31 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.30 2b15B1 HIS 31 HB3 -0.50 0.05 0.02 -0.04 3.20 2.72 2b15B1 HIS 31 HD2 -0.03 -0.03 -0.26 -0.04 6.97 6.61 2b15B1 HIS 31 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2b15B1 VAL 32 H -0.22 0.94 0.48 -0.55 8.24 8.89 2b15B1 VAL 32 HA -0.02 0.34 1.17 -0.75 4.13 4.86 2b15B1 VAL 32 HB 0.18 -0.07 0.09 -0.04 2.12 2.28 2b15B1 VAL 32 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 2b15B1 VAL 32 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2b15B1 PHE 33 H 0.18 0.60 0.41 -0.55 8.34 8.98 2b15B1 PHE 33 HA 0.22 0.21 0.89 -0.75 4.62 5.19 2b15B1 PHE 33 HB2 -0.11 -0.08 -0.04 -0.04 3.15 2.88 2b15B1 PHE 33 HB3 0.31 -0.00 -0.19 -0.04 3.06 3.13 2b15B1 PHE 33 HD2 -0.04 0.05 -0.37 -0.04 7.28 6.87 2b15B1 PHE 33 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 2b15B1 PHE 33 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.03 2b15B1 ARG 34 H 0.31 0.69 0.26 -0.55 8.46 9.17 2b15B1 ARG 34 HA -0.22 0.24 1.02 -0.75 4.34 4.63 2b15B1 ARG 34 HB2 -0.40 -0.03 -0.04 -0.04 1.90 1.38 2b15B1 ARG 34 HB3 -0.02 0.00 0.06 -0.04 1.80 1.80 2b15B1 ARG 34 HG2 -0.35 0.13 -0.08 -0.04 1.67 1.33 2b15B1 ARG 34 HG3 -1.16 -0.01 -0.01 -0.04 1.67 0.45 2b15B1 ARG 34 HD2 -0.21 0.01 -0.04 -0.04 3.22 2.94 2b15B1 ARG 34 HD3 -0.08 -0.04 -0.04 -0.04 3.22 3.01 2b15B1 LYS 35 H -0.22 0.61 0.30 -0.55 8.42 8.56 2b15B1 LYS 35 HA -0.56 0.11 0.49 -0.75 4.32 3.61 2b15B1 LYS 35 HB2 -0.93 -0.02 0.03 -0.04 1.87 0.91 2b15B1 LYS 35 HB3 -0.42 -0.10 0.15 -0.04 1.79 1.38 2b15B1 LYS 35 HG2 -0.49 0.09 -0.13 -0.04 1.46 0.89 2b15B1 LYS 35 HG3 -1.15 0.06 -0.22 -0.04 1.46 0.12 2b15B1 ALA 36 H -0.26 0.70 0.29 -0.55 8.40 8.59 2b15B1 ALA 36 HA -0.11 0.18 0.67 -0.75 4.34 4.33 2b15B1 ALA 36 HB3 -0.07 -0.03 0.09 -0.04 1.41 1.37 2b15B1 ALA 37 H -0.08 0.17 0.16 -0.55 8.40 8.11 2b15B1 ALA 37 HA -0.10 0.13 0.32 -0.75 4.34 3.93 2b15B1 ALA 37 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 2b15B1 ASP 38 H -0.08 0.04 -0.20 -0.55 8.40 7.61 2b15B1 ASP 38 HA -0.07 0.18 0.52 -0.75 4.63 4.50 2b15B1 ASP 38 HB2 -0.05 0.05 0.15 -0.04 2.71 2.82 2b15B1 ASP 38 HB3 -0.05 0.00 0.07 -0.04 2.70 2.68 2b15B1 ASP 39 H -0.17 0.53 -0.66 -0.55 8.40 7.55 2b15B1 ASP 39 HA -0.29 0.08 0.24 -0.75 4.63 3.91 2b15B1 ASP 39 HB2 -0.12 0.27 -0.35 -0.04 2.71 2.47 2b15B1 ASP 39 HB3 -0.17 -0.06 0.12 -0.04 2.70 2.54 2b15B1 THR 40 H -0.17 -0.06 -0.46 -0.55 8.28 7.03 2b15B1 THR 40 HA -0.21 0.16 0.60 -0.75 4.39 4.19 2b15B1 THR 40 HB -0.03 0.07 0.01 -0.04 4.32 4.33 2b15B1 THR 40 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.06 2b15B1 TRP 41 H 0.05 0.15 0.12 -0.55 7.97 7.75 2b15B1 TRP 41 HA -0.03 0.16 0.68 -0.75 4.62 4.68 2b15B1 TRP 41 HB2 -0.25 -0.02 0.10 -0.04 3.23 3.02 2b15B1 TRP 41 HB3 -0.20 -0.00 -0.14 -0.04 3.23 2.84 2b15B1 TRP 41 HD1 -0.15 -0.01 -0.01 -0.04 7.22 7.02 2b15B1 TRP 41 HE1 -0.07 0.01 -0.07 -0.04 10.20 10.03 2b15B1 TRP 41 HE3 0.01 -0.01 -0.49 -0.04 7.59 7.06 2b15B1 TRP 41 HZ2 -0.04 -0.00 -0.13 -0.04 7.44 7.23 2b15B1 TRP 41 HZ3 -0.13 0.11 -0.35 -0.04 7.13 6.71 2b15B1 TRP 41 HH2 -0.08 -0.01 -0.32 -0.04 7.19 6.75 2b15B1 GLU 42 H 0.28 0.66 0.26 -0.55 8.60 9.25 2b15B1 GLU 42 HA 0.24 0.21 0.99 -0.75 4.29 4.97 2b15B1 GLU 42 HB2 0.14 0.03 0.09 -0.04 2.09 2.32 2b15B1 GLU 42 HB3 0.12 0.04 0.07 -0.04 1.99 2.18 2b15B1 GLU 42 HG2 0.07 -0.09 -0.54 -0.04 2.34 1.74 2b15B1 GLU 42 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 2b15B1 PRO 43 HA -0.04 0.08 0.54 -0.51 4.44 4.51 2b15B1 PRO 43 HB2 0.07 0.03 0.02 -0.04 2.28 2.37 2b15B1 PRO 43 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2b15B1 PRO 43 HG2 0.14 0.03 0.08 -0.04 2.03 2.24 2b15B1 PRO 43 HG3 0.30 0.03 0.07 -0.04 2.03 2.39 2b15B1 PRO 43 HD2 0.17 0.08 0.22 -0.04 3.68 4.11 2b15B1 PRO 43 HD3 0.29 0.22 0.23 -0.04 3.65 4.35 2b15B1 PHE 44 H -0.01 0.41 0.44 -0.55 8.34 8.63 2b15B1 PHE 44 HA 0.05 0.17 0.91 -0.75 4.62 4.99 2b15B1 PHE 44 HB2 0.14 -0.02 -0.18 -0.04 3.15 3.04 2b15B1 PHE 44 HB3 0.07 -0.02 -0.30 -0.04 3.06 2.77 2b15B1 PHE 44 HD2 0.12 -0.01 -0.15 -0.04 7.28 7.20 2b15B1 PHE 44 HE2 0.11 0.02 -0.13 -0.04 7.38 7.34 2b15B1 PHE 44 HZ 0.29 -0.08 -0.28 -0.04 7.32 7.22 2b15B1 ALA 45 H -0.02 0.39 0.39 -0.55 8.40 8.61 2b15B1 ALA 45 HA -0.17 0.12 0.59 -0.75 4.34 4.12 2b15B1 ALA 45 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.25 2b15B1 SER 46 H -0.14 0.36 0.29 -0.55 8.46 8.42 2b15B1 SER 46 HA -0.22 0.14 0.60 -0.75 4.49 4.26 2b15B1 SER 46 HB2 -0.64 0.09 0.33 -0.04 3.95 3.69 2b15B1 SER 46 HB3 -0.35 -0.03 0.14 -0.04 3.93 3.66 2b15B1 GLY 47 H -0.25 0.58 0.43 -0.55 8.43 8.63 2b15B1 GLY 47 HA2 -0.12 0.05 0.34 -0.51 4.01 3.78 2b15B1 GLY 47 HA3 -0.11 0.10 0.51 -0.51 4.01 4.00 2b15B1 LYS 48 H -0.07 0.25 0.18 -0.55 8.42 8.23 2b15B1 LYS 48 HA -0.07 0.35 0.87 -0.75 4.32 4.72 2b15B1 LYS 48 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 2b15B1 LYS 48 HB3 -0.03 0.01 -0.14 -0.04 1.79 1.58 2b15B1 LYS 48 HG2 -0.05 0.01 -0.19 -0.04 1.46 1.20 2b15B1 LYS 48 HG3 -0.05 -0.06 -0.25 -0.04 1.46 1.06 2b15B1 LYS 48 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 2b15B1 LYS 48 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 2b15B1 LYS 48 HE2 -0.00 -0.10 -0.10 -0.04 2.99 2.74 2b15B1 LYS 48 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 2b15B1 THR 49 H -0.07 0.47 0.15 -0.55 8.28 8.27 2b15B1 THR 49 HA -0.06 0.13 0.22 -0.75 4.39 3.93 2b15B1 THR 49 HB -0.07 -0.10 -0.22 -0.04 4.32 3.89 2b15B1 THR 49 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.99 2b15B1 SER 50 H -0.02 0.56 0.30 -0.55 8.46 8.75 2b15B1 SER 50 HA -0.01 0.19 0.56 -0.75 4.49 4.47 2b15B1 SER 50 HB2 0.01 -0.04 0.25 -0.04 3.95 4.13 2b15B1 SER 50 HB3 0.02 0.18 0.25 -0.04 3.93 4.34 2b15B1 GLU 51 H -0.00 0.20 0.19 -0.55 8.60 8.44 2b15B1 GLU 51 HA -0.00 0.13 0.46 -0.75 4.29 4.13 2b15B1 GLU 51 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 2b15B1 GLU 51 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2b15B1 SER 52 H 0.01 -0.02 -0.33 -0.55 8.46 7.57 2b15B1 SER 52 HA 0.00 0.24 0.72 -0.75 4.49 4.70 2b15B1 SER 52 HB2 0.02 0.07 0.12 -0.04 3.95 4.11 2b15B1 SER 52 HB3 0.01 0.01 0.04 -0.04 3.93 3.96 2b15B1 GLY 53 H -0.02 0.53 -0.43 -0.55 8.43 7.97 2b15B1 GLY 53 HA2 -0.06 0.26 0.22 -0.51 4.01 3.91 2b15B1 GLY 53 HA3 -0.05 0.14 0.60 -0.51 4.01 4.18 2b15B1 GLU 54 H -0.01 -0.09 -0.19 -0.55 8.60 7.77 2b15B1 GLU 54 HA -0.10 0.42 1.16 -0.75 4.29 5.01 2b15B1 GLU 54 HB2 0.11 -0.09 -0.03 -0.04 2.09 2.04 2b15B1 GLU 54 HB3 -0.26 0.03 -0.03 -0.04 1.99 1.69 2b15B1 GLU 54 HG2 -0.06 0.04 -0.14 -0.04 2.34 2.14 2b15B1 GLU 54 HG3 -0.00 0.10 -0.33 -0.04 2.34 2.07 2b15B1 LEU 55 H -0.21 0.65 0.30 -0.55 8.37 8.56 2b15B1 LEU 55 HA -0.05 0.15 0.90 -0.75 4.35 4.59 2b15B1 LEU 55 HB2 -0.09 -0.00 -0.25 -0.04 1.64 1.25 2b15B1 LEU 55 HB3 -0.12 -0.04 0.12 -0.04 1.64 1.56 2b15B1 LEU 55 HG -0.09 -0.01 -0.28 -0.04 1.64 1.22 2b15B1 LEU 55 HD13 -0.06 0.06 -0.06 -0.04 0.93 0.83 2b15B1 LEU 55 HD23 -0.10 -0.01 -0.30 -0.04 0.89 0.44 2b15B1 HIS 56 H 0.08 0.19 0.11 -0.55 8.41 8.25 2b15B1 HIS 56 HA -0.05 0.18 0.89 -0.75 4.63 4.89 2b15B1 HIS 56 HB2 -0.04 0.02 0.03 -0.04 3.26 3.23 2b15B1 HIS 56 HB3 -0.04 0.03 0.09 -0.04 3.20 3.24 2b15B1 HIS 56 HD2 -0.03 -0.01 -0.16 -0.04 6.97 6.72 2b15B1 HIS 56 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 2b15B1 GLY 57 H 0.05 0.18 0.20 -0.55 8.43 8.31 2b15B1 GLY 57 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 2b15B1 GLY 57 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 2b15B1 LEU 58 H -0.06 0.12 -0.16 -0.55 8.37 7.72 2b15B1 LEU 58 HA -0.08 0.12 0.40 -0.75 4.35 4.04 2b15B1 LEU 58 HB2 -0.09 0.04 -0.03 -0.04 1.64 1.52 2b15B1 LEU 58 HB3 -0.05 -0.02 -0.16 -0.04 1.64 1.37 2b15B1 LEU 58 HG -0.08 0.01 -0.29 -0.04 1.64 1.24 2b15B1 LEU 58 HD13 -0.08 -0.00 -0.23 -0.04 0.93 0.57 2b15B1 LEU 58 HD23 -0.09 0.01 -0.26 -0.04 0.89 0.50 2b15B1 THR 59 H -0.07 0.12 -0.05 -0.55 8.28 7.73 2b15B1 THR 59 HA -0.10 0.20 0.66 -0.75 4.39 4.40 2b15B1 THR 59 HB 0.03 0.12 -0.38 -0.04 4.32 4.04 2b15B1 THR 59 HG23 -0.18 -0.01 -0.22 -0.04 1.22 0.77 2b15B1 THR 60 H 0.05 0.15 0.16 -0.55 8.28 8.08 2b15B1 THR 60 HA 0.03 0.28 0.96 -0.75 4.39 4.91 2b15B1 THR 60 HB 0.04 -0.04 0.16 -0.04 4.32 4.43 2b15B1 THR 60 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 2b15B1 GLU 61 H 0.06 0.22 0.16 -0.55 8.60 8.50 2b15B1 GLU 61 HA 0.16 0.15 0.50 -0.75 4.29 4.35 2b15B1 GLU 62 H 0.07 0.04 -0.16 -0.55 8.60 8.00 2b15B1 GLU 62 HA 0.07 0.10 0.27 -0.75 4.29 3.98 2b15B1 GLU 62 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 2b15B1 GLU 62 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2b15B1 GLU 62 HG2 0.06 0.04 -0.32 -0.04 2.34 2.07 2b15B1 GLU 62 HG3 0.05 0.02 -0.02 -0.04 2.34 2.35 2b15B1 GLU 63 H 0.13 -0.01 -0.32 -0.55 8.60 7.85 2b15B1 GLU 63 HA 0.15 0.14 0.45 -0.75 4.29 4.28 2b15B1 GLU 63 HB2 0.13 -0.14 0.11 -0.04 2.09 2.15 2b15B1 GLU 63 HB3 0.17 0.07 0.06 -0.04 1.99 2.25 2b15B1 PHE 64 H 0.32 0.34 -0.32 -0.55 8.34 8.12 2b15B1 PHE 64 HA 0.22 0.09 0.39 -0.75 4.62 4.56 2b15B1 PHE 64 HB2 0.14 -0.07 -0.02 -0.04 3.15 3.17 2b15B1 PHE 64 HB3 0.06 0.01 0.14 -0.04 3.06 3.23 2b15B1 PHE 64 HD2 -0.22 0.01 -0.08 -0.04 7.28 6.95 2b15B1 PHE 64 HE2 -1.16 -0.01 -0.12 -0.04 7.38 6.05 2b15B1 PHE 64 HZ -0.50 -0.04 -0.13 -0.04 7.32 6.61 2b15B1 VAL 65 H 0.13 0.38 0.02 -0.55 8.24 8.22 2b15B1 VAL 65 HA -0.03 0.07 0.47 -0.75 4.13 3.89 2b15B1 VAL 65 HB -0.01 -0.11 0.14 -0.04 2.12 2.10 2b15B1 VAL 65 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 2b15B1 VAL 65 HG23 0.02 0.07 -0.03 -0.04 0.95 0.97 2b15B1 GLU 66 H -0.05 0.02 0.12 -0.55 8.60 8.14 2b15B1 GLU 66 HA -0.12 0.12 0.47 -0.75 4.29 4.01 2b15B1 GLU 66 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.10 2b15B1 GLU 66 HB3 -0.04 0.05 0.12 -0.04 1.99 2.09 2b15B1 GLU 66 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2b15B1 GLU 66 HG3 -0.02 0.00 0.08 -0.04 2.34 2.36 2b15B1 GLY 67 H -0.07 0.35 0.40 -0.55 8.43 8.56 2b15B1 GLY 67 HA2 -0.15 -0.00 0.33 -0.51 4.01 3.68 2b15B1 GLY 67 HA3 -0.29 0.18 0.53 -0.51 4.01 3.92 2b15B1 ILE 68 H -0.28 0.21 0.23 -0.55 8.25 7.85 2b15B1 ILE 68 HA -0.12 0.22 1.10 -0.75 4.18 4.63 2b15B1 ILE 68 HB -0.17 -0.03 0.15 -0.04 1.89 1.79 2b15B1 ILE 68 HG12 -0.03 0.00 -0.09 -0.04 1.49 1.33 2b15B1 ILE 68 HG13 -0.11 -0.07 -0.07 -0.04 1.21 0.92 2b15B1 ILE 68 HG23 0.16 0.01 -0.17 -0.04 0.93 0.88 2b15B1 ILE 68 HD13 -0.07 0.01 -0.04 -0.04 0.88 0.74 2b15B1 TYR 69 H -0.25 0.72 0.43 -0.55 8.29 8.63 2b15B1 TYR 69 HA 0.04 0.30 1.13 -0.75 4.56 5.27 2b15B1 TYR 69 HB2 -1.19 -0.04 0.04 -0.04 3.06 1.83 2b15B1 TYR 69 HB3 -0.29 0.01 -0.02 -0.04 2.98 2.64 2b15B1 TYR 69 HD2 -0.47 0.01 -0.16 -0.04 7.15 6.49 2b15B1 TYR 69 HE2 -1.17 0.05 -0.14 -0.04 6.85 5.54 2b15B1 LYS 70 H 0.03 0.58 0.33 -0.55 8.42 8.80 2b15B1 LYS 70 HA -0.13 0.31 1.03 -0.75 4.32 4.78 2b15B1 LYS 70 HB2 -1.48 0.00 -0.09 -0.04 1.87 0.26 2b15B1 LYS 70 HB3 -0.88 -0.06 0.06 -0.04 1.79 0.87 2b15B1 LYS 70 HG2 -0.23 0.01 -0.45 -0.04 1.46 0.75 2b15B1 LYS 70 HG3 -0.38 -0.01 -0.16 -0.04 1.46 0.87 2b15B1 LYS 70 HD2 -1.02 -0.02 -0.14 -0.04 1.69 0.46 2b15B1 LYS 70 HD3 -0.51 -0.01 -0.16 -0.04 1.68 0.96 2b15B1 LYS 70 HE2 -0.58 0.00 -0.12 -0.04 2.99 2.25 2b15B1 LYS 70 HE3 -2.55 -0.00 -0.12 -0.04 2.99 0.28 2b15B1 VAL 71 H 0.06 0.78 0.33 -0.55 8.24 8.86 2b15B1 VAL 71 HA 0.06 0.21 1.00 -0.75 4.13 4.65 2b15B1 VAL 71 HB 0.11 -0.04 0.16 -0.04 2.12 2.30 2b15B1 VAL 71 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2b15B1 VAL 71 HG23 0.21 0.00 -0.16 -0.04 0.95 0.96 2b15B1 GLU 72 H 0.05 0.91 0.33 -0.55 8.60 9.35 2b15B1 GLU 72 HA -0.06 0.27 1.06 -0.75 4.29 4.81 2b15B1 GLU 72 HB2 0.12 0.05 0.17 -0.04 2.09 2.39 2b15B1 GLU 72 HB3 -0.20 -0.03 -0.07 -0.04 1.99 1.64 2b15B1 GLU 72 HG2 -0.25 0.01 -0.10 -0.04 2.34 1.96 2b15B1 GLU 72 HG3 -0.10 -0.01 -0.19 -0.04 2.34 2.01 2b15B1 ILE 73 H -0.04 0.75 0.34 -0.55 8.25 8.75 2b15B1 ILE 73 HA -0.04 0.23 0.88 -0.75 4.18 4.50 2b15B1 ILE 73 HB -0.13 -0.11 0.15 -0.04 1.89 1.76 2b15B1 ILE 73 HG12 -0.07 0.04 -0.23 -0.04 1.49 1.19 2b15B1 ILE 73 HG13 -0.06 0.02 -0.31 -0.04 1.21 0.83 2b15B1 ILE 73 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 2b15B1 ILE 73 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.58 2b15B1 ASP 74 H -0.00 0.81 0.23 -0.55 8.40 8.88 2b15B1 ASP 74 HA 0.08 0.09 0.55 -0.75 4.63 4.60 2b15B1 ASP 74 HB2 0.05 0.00 0.28 -0.04 2.71 3.00 2b15B1 ASP 74 HB3 0.06 -0.05 0.17 -0.04 2.70 2.84 2b15B1 THR 75 H 0.05 0.40 0.29 -0.55 8.28 8.47 2b15B1 THR 75 HA -0.06 0.06 0.36 -0.75 4.39 3.99 2b15B1 THR 75 HB 0.27 0.04 -0.05 -0.04 4.32 4.53 2b15B1 THR 75 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.04 2b15B1 LYS 76 H 0.13 0.29 -0.11 -0.55 8.42 8.17 2b15B1 LYS 76 HA 0.26 0.10 0.33 -0.75 4.32 4.25 2b15B1 LYS 76 HB2 0.09 0.21 0.22 -0.04 1.87 2.36 2b15B1 LYS 76 HB3 0.08 -0.07 0.13 -0.04 1.79 1.89 2b15B1 LYS 76 HG2 0.08 -0.06 -0.12 -0.04 1.46 1.31 2b15B1 LYS 76 HG3 0.08 0.06 0.01 -0.04 1.46 1.57 2b15B1 LYS 76 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2b15B1 LYS 76 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 2b15B1 LYS 76 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2b15B1 LYS 76 HE3 -0.01 0.10 -0.06 -0.04 2.99 2.97 2b15B1 SER 77 H 0.08 0.12 -0.17 -0.55 8.46 7.94 2b15B1 SER 77 HA 0.06 0.07 0.46 -0.75 4.49 4.32 2b15B1 SER 77 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 2b15B1 SER 77 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2b15B1 TYR 78 H 0.08 0.22 -0.32 -0.55 8.29 7.72 2b15B1 TYR 78 HA -0.15 0.08 0.38 -0.75 4.56 4.12 2b15B1 TYR 78 HB2 -0.25 -0.02 0.06 -0.04 3.06 2.82 2b15B1 TYR 78 HB3 -0.51 0.12 0.15 -0.04 2.98 2.70 2b15B1 TYR 78 HD2 -1.11 0.06 -0.14 -0.04 7.15 5.91 2b15B1 TYR 78 HE2 -0.70 -0.02 -0.07 -0.04 6.85 6.02 2b15B1 TRP 79 H 0.05 0.54 -0.06 -0.55 7.97 7.96 2b15B1 TRP 79 HA -0.11 -0.02 0.38 -0.75 4.62 4.12 2b15B1 TRP 79 HB2 0.06 0.10 0.12 -0.04 3.23 3.47 2b15B1 TRP 79 HB3 0.05 0.13 -0.06 -0.04 3.23 3.31 2b15B1 TRP 79 HD1 0.13 0.02 -0.14 -0.04 7.22 7.19 2b15B1 TRP 79 HE1 0.16 0.00 -0.16 -0.04 10.20 10.16 2b15B1 TRP 79 HE3 0.01 0.04 -0.04 -0.04 7.59 7.56 2b15B1 TRP 79 HZ2 0.16 -0.07 -0.64 -0.04 7.44 6.84 2b15B1 TRP 79 HZ3 0.10 0.00 -0.05 -0.04 7.13 7.15 2b15B1 TRP 79 HH2 0.16 -0.16 -0.00 -0.04 7.19 7.15 2b15B1 LYS 80 H 0.15 0.51 -0.12 -0.55 8.42 8.40 2b15B1 LYS 80 HA 0.09 0.05 0.47 -0.75 4.32 4.19 2b15B1 LYS 80 HB2 0.06 0.03 0.17 -0.04 1.87 2.08 2b15B1 LYS 80 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2b15B1 LYS 80 HG2 0.07 -0.02 0.03 -0.04 1.46 1.50 2b15B1 LYS 80 HG3 0.11 0.21 0.08 -0.04 1.46 1.82 2b15B1 ALA 81 H -0.03 0.54 -0.22 -0.55 8.40 8.13 2b15B1 ALA 81 HA -0.02 0.01 0.38 -0.75 4.34 3.95 2b15B1 ALA 81 HB3 -0.08 0.02 0.12 -0.04 1.41 1.42 2b15B1 LEU 82 H -0.06 0.26 -0.54 -0.55 8.37 7.49 2b15B1 LEU 82 HA -0.04 0.13 0.73 -0.75 4.35 4.41 2b15B1 LEU 82 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 2b15B1 LEU 82 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 2b15B1 LEU 82 HG -0.51 0.18 -0.02 -0.04 1.64 1.25 2b15B1 LEU 82 HD13 -0.47 -0.04 -0.06 -0.04 0.93 0.31 2b15B1 LEU 82 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.67 2b15B1 GLY 83 H 0.03 0.46 -0.34 -0.55 8.43 8.03 2b15B1 GLY 83 HA2 0.04 0.02 0.29 -0.51 4.01 3.86 2b15B1 GLY 83 HA3 0.04 0.01 0.46 -0.51 4.01 4.00 2b15B1 ILE 84 H 0.14 0.59 -0.06 -0.55 8.25 8.37 2b15B1 ILE 84 HA 0.06 0.15 0.94 -0.75 4.18 4.57 2b15B1 ILE 84 HB 0.34 -0.01 0.00 -0.04 1.89 2.17 2b15B1 ILE 84 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 2b15B1 ILE 84 HG13 0.13 0.18 -0.42 -0.04 1.21 1.06 2b15B1 ILE 84 HG23 -0.15 -0.02 -0.22 -0.04 0.93 0.49 2b15B1 ILE 84 HD13 0.25 -0.03 -0.06 -0.04 0.88 1.00 2b15B1 SER 85 H 0.03 0.12 0.09 -0.55 8.46 8.16 2b15B1 SER 85 HA 0.06 0.14 0.41 -0.75 4.49 4.35 2b15B1 SER 85 HB2 0.05 -0.00 0.07 -0.04 3.95 4.03 2b15B1 SER 85 HB3 0.08 -0.06 0.14 -0.04 3.93 4.06 2b15B1 PRO 86 HA -0.24 0.14 0.80 -0.51 4.44 4.63 2b15B1 PRO 86 HB2 0.14 0.00 -0.04 -0.04 2.28 2.34 2b15B1 PRO 86 HB3 0.15 -0.03 0.04 -0.04 2.02 2.13 2b15B1 PRO 86 HG2 0.07 0.03 -0.01 -0.04 2.03 2.07 2b15B1 PRO 86 HG3 0.23 0.07 0.12 -0.04 2.03 2.42 2b15B1 PRO 86 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 2b15B1 PRO 86 HD3 0.11 0.36 0.32 -0.04 3.65 4.40 2b15B1 PHE 87 H -0.29 0.57 0.32 -0.55 8.34 8.39 2b15B1 PHE 87 HA -0.52 0.14 0.72 -0.75 4.62 4.21 2b15B1 PHE 87 HB2 -1.80 -0.02 0.12 -0.04 3.15 1.41 2b15B1 PHE 87 HB3 -0.75 -0.03 0.24 -0.04 3.06 2.48 2b15B1 PHE 87 HD2 -1.00 -0.01 -0.05 -0.04 7.28 6.19 2b15B1 PHE 87 HE2 -0.12 -0.02 -0.01 -0.04 7.38 7.19 2b15B1 PHE 87 HZ -0.07 -0.02 -0.00 -0.04 7.32 7.19 2b15B1 HIS 88 H 0.08 0.09 0.08 -0.55 8.41 8.11 2b15B1 HIS 88 HA -0.27 0.11 0.48 -0.75 4.63 4.20 2b15B1 HIS 88 HB2 0.12 -0.05 -0.09 -0.04 3.26 3.20 2b15B1 HIS 88 HB3 0.03 0.08 0.05 -0.04 3.20 3.31 2b15B1 HIS 88 HD2 0.24 0.01 0.02 -0.04 6.97 7.20 2b15B1 HIS 88 HE1 0.18 0.03 -0.45 -0.04 7.75 7.47 2b15B1 GLU 89 H -0.15 0.14 0.19 -0.55 8.60 8.23 2b15B1 GLU 89 HA -0.04 0.12 0.63 -0.75 4.29 4.25 2b15B1 GLU 89 HB2 -0.41 -0.03 0.15 -0.04 2.09 1.76 2b15B1 GLU 89 HB3 -0.10 -0.01 0.02 -0.04 1.99 1.85 2b15B1 GLU 89 HG2 -0.17 0.03 0.08 -0.04 2.34 2.24 2b15B1 GLU 89 HG3 -0.12 0.00 0.04 -0.04 2.34 2.22 2b15B1 HIS 90 H -0.25 0.30 0.10 -0.55 8.41 8.02 2b15B1 HIS 90 HA 0.00 -0.14 0.54 -0.75 4.63 4.28 2b15B1 HIS 90 HB2 -0.03 0.15 0.06 -0.04 3.26 3.40 2b15B1 HIS 90 HB3 -0.00 0.06 -0.00 -0.04 3.20 3.21 2b15B1 HIS 90 HD2 -0.02 0.05 -0.24 -0.04 6.97 6.71 2b15B1 HIS 90 HE1 -0.05 0.02 -0.12 -0.04 7.75 7.55 2b15B1 ALA 91 H -0.05 0.50 0.36 -0.55 8.40 8.67 2b15B1 ALA 91 HA -0.34 0.18 0.94 -0.75 4.34 4.35 2b15B1 ALA 91 HB3 -0.77 0.01 0.05 -0.04 1.41 0.66 2b15B1 GLU 92 H 0.07 0.24 0.16 -0.55 8.60 8.52 2b15B1 GLU 92 HA 0.01 0.35 1.13 -0.75 4.29 5.02 2b15B1 GLU 92 HB2 0.07 -0.00 -0.02 -0.04 2.09 2.09 2b15B1 GLU 92 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 2b15B1 GLU 92 HG2 0.35 0.01 -0.35 -0.04 2.34 2.31 2b15B1 GLU 92 HG3 0.21 -0.03 -0.18 -0.04 2.34 2.30 2b15B1 VAL 93 H 0.03 0.63 0.29 -0.55 8.24 8.64 2b15B1 VAL 93 HA 0.12 0.18 0.95 -0.75 4.13 4.62 2b15B1 VAL 93 HB 0.12 -0.05 0.14 -0.04 2.12 2.29 2b15B1 VAL 93 HG13 0.14 0.00 -0.17 -0.04 0.97 0.90 2b15B1 VAL 93 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 2b15B1 VAL 94 H 0.15 0.25 0.13 -0.55 8.24 8.22 2b15B1 VAL 94 HA 0.09 0.36 1.13 -0.75 4.13 4.95 2b15B1 VAL 94 HB 0.13 -0.02 0.08 -0.04 2.12 2.27 2b15B1 VAL 94 HG13 0.24 0.01 -0.15 -0.04 0.97 1.03 2b15B1 VAL 94 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.65 2b15B1 PHE 95 H -0.06 0.68 0.37 -0.55 8.34 8.78 2b15B1 PHE 95 HA 0.10 0.11 0.81 -0.75 4.62 4.88 2b15B1 PHE 95 HB2 0.10 0.03 0.02 -0.04 3.15 3.26 2b15B1 PHE 95 HB3 0.09 0.02 -0.35 -0.04 3.06 2.78 2b15B1 PHE 95 HD2 0.05 0.07 -0.45 -0.04 7.28 6.90 2b15B1 PHE 95 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.94 2b15B1 PHE 95 HZ -0.12 0.01 -0.15 -0.04 7.32 7.01 2b15B1 THR 96 H 0.23 0.15 0.17 -0.55 8.28 8.28 2b15B1 THR 96 HA -0.01 0.25 1.06 -0.75 4.39 4.94 2b15B1 THR 96 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 2b15B1 THR 96 HG23 0.02 0.00 -0.20 -0.04 1.22 1.01 2b15B1 ALA 97 H -0.01 0.65 0.35 -0.55 8.40 8.84 2b15B1 ALA 97 HA 0.07 0.08 0.74 -0.75 4.34 4.47 2b15B1 ALA 97 HB3 -0.43 0.02 0.02 -0.04 1.41 0.98 2b15B1 ASN 98 H 0.28 0.23 0.14 -0.55 8.53 8.63 2b15B1 ASN 98 HA 0.05 0.16 0.89 -0.75 4.76 5.09 2b15B1 ASN 98 HB2 0.13 0.00 0.04 -0.04 2.88 3.01 2b15B1 ASN 98 HB3 0.07 -0.04 -0.09 -0.04 2.79 2.70 2b15B1 ASP 99 H 0.04 0.20 0.06 -0.55 8.40 8.14 2b15B1 ASP 99 HA 0.07 0.22 0.56 -0.75 4.63 4.73 2b15B1 ASP 99 HB2 0.02 0.00 0.20 -0.04 2.71 2.90 2b15B1 ASP 99 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 2b15B1 SER 100 H 0.06 0.53 -0.19 -0.55 8.46 8.32 2b15B1 SER 100 HA 0.03 0.08 0.53 -0.75 4.49 4.37 2b15B1 SER 100 HB2 0.02 -0.00 0.00 -0.04 3.95 3.93 2b15B1 SER 100 HB3 0.03 -0.05 -0.08 -0.04 3.93 3.79 2b15B1 GLY 101 H 0.03 0.21 -0.17 -0.55 8.43 7.95 2b15B1 GLY 101 HA2 0.02 0.19 0.08 -0.51 4.01 3.79 2b15B1 GLY 101 HA3 0.01 0.14 0.12 -0.51 4.01 3.77 2b15B1 PRO 102 HA 0.04 0.09 0.44 -0.51 4.44 4.50 2b15B1 PRO 102 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 2b15B1 PRO 102 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 2b15B1 PRO 102 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 2b15B1 PRO 102 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2b15B1 PRO 102 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2b15B1 PRO 102 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 2b15B1 ARG 103 H 0.06 0.24 0.23 -0.55 8.46 8.43 2b15B1 ARG 103 HA -0.06 0.32 0.81 -0.75 4.34 4.66 2b15B1 ARG 103 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2b15B1 ARG 103 HB3 -0.30 0.03 -0.07 -0.04 1.80 1.43 2b15B1 ARG 104 H -0.09 0.81 0.41 -0.55 8.46 9.04 2b15B1 ARG 104 HA 0.09 0.22 1.00 -0.75 4.34 4.90 2b15B1 ARG 104 HB2 0.01 -0.02 0.00 -0.04 1.90 1.84 2b15B1 ARG 104 HB3 -0.03 -0.09 0.08 -0.04 1.80 1.72 2b15B1 TYR 105 H 0.20 0.86 0.27 -0.55 8.29 9.06 2b15B1 TYR 105 HA -0.06 0.15 0.94 -0.75 4.56 4.84 2b15B1 TYR 105 HB2 -0.06 0.06 0.25 -0.04 3.06 3.26 2b15B1 TYR 105 HB3 -0.17 -0.04 -0.05 -0.04 2.98 2.67 2b15B1 TYR 105 HD2 0.00 0.10 -0.05 -0.04 7.15 7.16 2b15B1 TYR 105 HE2 0.14 0.04 -0.04 -0.04 6.85 6.95 2b15B1 THR 106 H -0.05 0.74 0.33 -0.55 8.28 8.76 2b15B1 THR 106 HA -0.06 0.27 1.04 -0.75 4.39 4.88 2b15B1 THR 106 HB -0.05 -0.04 0.20 -0.04 4.32 4.39 2b15B1 THR 106 HG23 -0.06 -0.02 -0.27 -0.04 1.22 0.84 2b15B1 ILE 107 H -0.08 0.68 0.30 -0.55 8.25 8.61 2b15B1 ILE 107 HA -0.08 0.20 1.01 -0.75 4.18 4.56 2b15B1 ILE 107 HB -0.06 -0.03 0.19 -0.04 1.89 1.95 2b15B1 ILE 107 HG12 -0.14 0.02 -0.13 -0.04 1.49 1.21 2b15B1 ILE 107 HG13 -0.09 -0.01 -0.09 -0.04 1.21 0.98 2b15B1 ILE 107 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2b15B1 ILE 107 HD13 -0.39 0.01 -0.17 -0.04 0.88 0.29 2b15B1 ALA 108 H -0.04 0.62 0.32 -0.55 8.40 8.75 2b15B1 ALA 108 HA -0.05 0.34 1.13 -0.75 4.34 5.01 2b15B1 ALA 108 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 2b15B1 ALA 109 H -0.04 0.61 0.43 -0.55 8.40 8.85 2b15B1 ALA 109 HA 0.04 0.29 0.99 -0.75 4.34 4.91 2b15B1 ALA 109 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 2b15B1 LEU 110 H 0.09 0.71 0.33 -0.55 8.37 8.94 2b15B1 LEU 110 HA 0.04 0.13 0.95 -0.75 4.35 4.71 2b15B1 LEU 110 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 2b15B1 LEU 110 HB3 0.07 -0.07 0.17 -0.04 1.64 1.77 2b15B1 LEU 110 HG 0.10 -0.02 -0.30 -0.04 1.64 1.38 2b15B1 LEU 110 HD13 0.06 0.01 -0.19 -0.04 0.93 0.78 2b15B1 LEU 110 HD23 0.05 0.01 -0.08 -0.04 0.89 0.82 2b15B1 LEU 111 H 0.10 0.72 0.35 -0.55 8.37 8.99 2b15B1 LEU 111 HA 0.28 0.17 0.87 -0.75 4.35 4.91 2b15B1 LEU 111 HB2 0.14 -0.05 0.17 -0.04 1.64 1.85 2b15B1 LEU 111 HB3 0.49 0.06 -0.01 -0.04 1.64 2.14 2b15B1 LEU 111 HG -0.09 0.09 -0.03 -0.04 1.64 1.57 2b15B1 LEU 111 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.40 2b15B1 LEU 111 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 2b15B1 SER 112 H 0.34 0.76 0.46 -0.55 8.46 9.48 2b15B1 SER 112 HA 0.23 0.09 0.67 -0.75 4.49 4.72 2b15B1 SER 112 HB2 0.11 -0.05 0.07 -0.04 3.95 4.04 2b15B1 SER 112 HB3 0.02 0.03 0.14 -0.04 3.93 4.07 2b15B1 PRO 113 HA -1.16 0.07 0.43 -0.51 4.44 3.27 2b15B1 PRO 113 HB2 -0.07 0.02 0.07 -0.04 2.28 2.27 2b15B1 PRO 113 HB3 -0.45 0.21 -0.01 -0.04 2.02 1.73 2b15B1 PRO 113 HG2 -0.38 0.09 0.05 -0.04 2.03 1.75 2b15B1 PRO 113 HG3 -1.41 0.05 -0.00 -0.04 2.03 0.63 2b15B1 PRO 113 HD2 -0.21 0.11 0.19 -0.04 3.68 3.73 2b15B1 PRO 113 HD3 -0.45 0.08 0.19 -0.04 3.65 3.43 2b15B1 TYR 114 H 0.09 0.10 -0.16 -0.55 8.29 7.78 2b15B1 TYR 114 HA 0.04 0.14 0.97 -0.75 4.56 4.95 2b15B1 TYR 114 HB2 -0.11 -0.01 0.06 -0.04 3.06 2.96 2b15B1 TYR 114 HB3 -0.19 0.02 0.17 -0.04 2.98 2.94 2b15B1 TYR 114 HD2 -0.28 -0.08 -0.12 -0.04 7.15 6.63 2b15B1 TYR 114 HE2 -0.02 0.10 -0.07 -0.04 6.85 6.83 2b15B1 SER 115 H 0.20 0.38 -0.20 -0.55 8.46 8.30 2b15B1 SER 115 HA 0.17 0.15 0.75 -0.75 4.49 4.81 2b15B1 SER 115 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 2b15B1 SER 115 HB3 0.06 0.03 -0.39 -0.04 3.93 3.59 2b15B1 TYR 116 H -0.21 0.30 0.23 -0.55 8.29 8.07 2b15B1 TYR 116 HA 0.08 0.20 0.42 -0.75 4.56 4.49 2b15B1 TYR 116 HB2 0.03 0.08 0.10 -0.04 3.06 3.23 2b15B1 TYR 116 HB3 0.06 0.02 0.17 -0.04 2.98 3.19 2b15B1 TYR 116 HD2 -0.21 0.03 -0.31 -0.04 7.15 6.61 2b15B1 TYR 116 HE2 -0.43 0.04 -0.02 -0.04 6.85 6.40 2b15B1 SER 117 H 0.16 0.49 0.35 -0.55 8.46 8.91 2b15B1 SER 117 HA 0.02 0.20 0.94 -0.75 4.49 4.88 2b15B1 SER 117 HB2 0.06 0.00 0.07 -0.04 3.95 4.03 2b15B1 SER 117 HB3 0.03 0.05 0.10 -0.04 3.93 4.06 2b15B1 THR 118 H 0.06 0.30 0.23 -0.55 8.28 8.33 2b15B1 THR 118 HA 0.06 0.26 0.86 -0.75 4.39 4.82 2b15B1 THR 118 HB 0.19 -0.05 -0.10 -0.04 4.32 4.32 2b15B1 THR 118 HG23 0.13 -0.01 -0.03 -0.04 1.22 1.27 2b15B1 THR 119 H 0.01 0.56 0.34 -0.55 8.28 8.64 2b15B1 THR 119 HA 0.01 0.15 0.79 -0.75 4.39 4.58 2b15B1 THR 119 HB 0.01 0.01 -0.17 -0.04 4.32 4.13 2b15B1 THR 119 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2b15B1 ALA 120 H -0.02 0.22 0.22 -0.55 8.40 8.27 2b15B1 ALA 120 HA -0.07 0.33 1.05 -0.75 4.34 4.90 2b15B1 ALA 120 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.33 2b15B1 VAL 121 H -0.06 0.72 0.30 -0.55 8.24 8.65 2b15B1 VAL 121 HA -0.05 0.14 0.86 -0.75 4.13 4.32 2b15B1 VAL 121 HB -0.04 -0.04 0.16 -0.04 2.12 2.16 2b15B1 VAL 121 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.81 2b15B1 VAL 121 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.74 2b15B1 VAL 122 H -0.08 0.23 0.07 -0.55 8.24 7.90 2b15B1 VAL 122 HA -0.23 0.46 1.16 -0.75 4.13 4.76 2b15B1 VAL 122 HB -0.16 -0.03 0.14 -0.04 2.12 2.02 2b15B1 VAL 122 HG13 -0.56 0.00 -0.10 -0.04 0.97 0.28 2b15B1 VAL 122 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.56 2b15B1 THR 123 H -0.13 0.54 0.34 -0.55 8.28 8.48 2b15B1 THR 123 HA -0.06 0.19 0.99 -0.75 4.39 4.75 2b15B1 THR 123 HB -0.03 0.05 0.05 -0.04 4.32 4.34 2b15B1 THR 123 HG23 -0.04 -0.01 -0.27 -0.04 1.22 0.86 2b15B1 ASN 124 H -0.03 0.19 0.07 -0.55 8.53 8.21 2b15B1 ASN 124 HA -0.02 0.23 0.59 -0.75 4.76 4.80 2b15B1 ASN 124 HB2 -0.02 0.20 0.04 -0.04 2.88 3.06 2b15B1 ASN 124 HB3 -0.02 -0.04 0.09 -0.04 2.79 2.78