============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 46.227 22.134 7.514 -99.200 -91.000 PHE 13 1.000 39.995 26.848 6.416 -99.200 -91.000 TYR 14 0.840 41.302 29.233 0.292 -99.200 -91.000 PHE 24 1.000 35.549 31.131 1.558 -99.200 -91.000 PHE 36 1.000 41.379 21.941 7.565 -99.200 -91.000 TYR 49 0.840 53.925 28.962 16.601 -99.200 -91.000 TYR 50 0.840 56.255 27.664 11.600 -99.200 -91.000 HIS 72 0.900 36.815 33.425 -2.106 -99.200 -91.000 TYR 94 0.840 52.601 15.930 5.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w50B1 ALA 9 HA 0.02 -0.02 0.17 -0.75 4.34 3.76 2w50B1 ALA 9 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 2w50B1 ASP 10 H 0.01 0.10 0.10 -0.55 8.40 8.07 2w50B1 ASP 10 HA 0.01 0.10 0.56 -0.75 4.63 4.54 2w50B1 ASP 10 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 2w50B1 ASP 10 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2w50B1 CYS 11 H -0.00 0.48 0.33 -0.55 8.50 8.76 2w50B1 CYS 11 HA -0.00 0.00 0.42 -0.75 4.58 4.25 2w50B1 CYS 11 HB2 0.02 0.19 -0.20 -0.04 2.97 2.93 2w50B1 CYS 11 HB3 0.01 -0.10 0.12 -0.04 2.97 2.96 2w50B1 GLU 12 H 0.02 0.31 -0.22 -0.55 8.60 8.16 2w50B1 GLU 12 HA 0.06 0.05 0.18 -0.75 4.29 3.82 2w50B1 GLU 12 HB2 0.04 0.16 -0.04 -0.04 2.09 2.21 2w50B1 GLU 12 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 2w50B1 GLU 12 HG2 0.07 0.05 -0.02 -0.04 2.34 2.39 2w50B1 GLU 12 HG3 0.10 -0.06 -0.22 -0.04 2.34 2.11 2w50B1 VAL 13 H 0.03 0.23 -0.05 -0.55 8.24 7.90 2w50B1 VAL 13 HA 0.14 0.06 0.42 -0.75 4.13 3.99 2w50B1 VAL 13 HB -0.07 0.05 0.01 -0.04 2.12 2.07 2w50B1 VAL 13 HG13 -0.21 -0.01 -0.21 -0.04 0.97 0.50 2w50B1 VAL 13 HG23 -0.10 0.00 -0.12 -0.04 0.95 0.69 2w50B1 CYS 14 H 0.02 0.14 -0.26 -0.55 8.50 7.85 2w50B1 CYS 14 HA 0.07 0.04 0.41 -0.75 4.58 4.34 2w50B1 CYS 14 HB2 0.01 0.10 0.06 -0.04 2.97 3.09 2w50B1 CYS 14 HB3 0.03 0.12 0.08 -0.04 2.97 3.15 2w50B1 LYS 15 H 0.07 0.67 -0.08 -0.55 8.42 8.52 2w50B1 LYS 15 HA 0.08 -0.03 0.20 -0.75 4.32 3.81 2w50B1 LYS 15 HB2 0.06 0.07 0.02 -0.04 1.87 1.98 2w50B1 LYS 15 HB3 0.07 0.10 0.10 -0.04 1.79 2.02 2w50B1 LYS 15 HG2 0.08 -0.03 -0.17 -0.04 1.46 1.30 2w50B1 LYS 15 HG3 0.07 -0.19 -0.04 -0.04 1.46 1.26 2w50B1 LYS 15 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 2w50B1 LYS 15 HD3 0.06 0.06 -0.05 -0.04 1.68 1.71 2w50B1 LYS 15 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 2w50B1 LYS 15 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 2w50B1 GLU 16 H 0.13 0.58 -0.14 -0.55 8.60 8.63 2w50B1 GLU 16 HA 0.12 0.02 0.29 -0.75 4.29 3.96 2w50B1 GLU 16 HB2 0.19 0.06 0.12 -0.04 2.09 2.42 2w50B1 GLU 16 HB3 0.14 -0.03 0.04 -0.04 1.99 2.09 2w50B1 GLU 16 HG2 0.11 0.14 0.10 -0.04 2.34 2.64 2w50B1 GLU 16 HG3 0.12 -0.03 0.00 -0.04 2.34 2.39 2w50B1 PHE 17 H 0.30 0.50 -0.18 -0.55 8.34 8.41 2w50B1 PHE 17 HA 0.19 0.01 0.44 -0.75 4.62 4.52 2w50B1 PHE 17 HB2 0.12 0.06 0.13 -0.04 3.15 3.42 2w50B1 PHE 17 HB3 0.08 0.09 0.12 -0.04 3.06 3.32 2w50B1 PHE 17 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.26 2w50B1 PHE 17 HE2 0.05 0.01 -0.07 -0.04 7.38 7.32 2w50B1 PHE 17 HZ -0.01 0.11 -0.14 -0.04 7.32 7.24 2w50B1 LEU 18 H 0.19 0.57 -0.12 -0.55 8.37 8.47 2w50B1 LEU 18 HA -0.08 0.05 0.49 -0.75 4.35 4.06 2w50B1 LEU 18 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 2w50B1 LEU 18 HB3 -0.18 -0.03 0.06 -0.04 1.64 1.46 2w50B1 LEU 18 HG 0.12 0.15 0.05 -0.04 1.64 1.92 2w50B1 LEU 18 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2w50B1 LEU 18 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 2w50B1 ASN 19 H 0.08 0.55 -0.14 -0.55 8.53 8.47 2w50B1 ASN 19 HA 0.18 0.00 0.50 -0.75 4.76 4.68 2w50B1 ASN 19 HB2 0.10 0.12 0.19 -0.04 2.88 3.25 2w50B1 ASN 19 HB3 0.10 -0.02 0.02 -0.04 2.79 2.85 2w50B1 ASN 19 HD21 0.10 -0.10 0.03 -0.04 7.03 7.01 2w50B1 ASN 19 HD22 0.09 0.03 -0.02 -0.04 7.74 7.79 2w50B1 ARG 20 H 0.06 0.65 -0.09 -0.55 8.46 8.53 2w50B1 ARG 20 HA 0.05 0.01 0.60 -0.75 4.34 4.25 2w50B1 ARG 20 HB2 0.11 0.05 0.15 -0.04 1.90 2.17 2w50B1 ARG 20 HB3 0.10 0.13 0.15 -0.04 1.80 2.13 2w50B1 ARG 20 HG2 0.30 0.01 -0.10 -0.04 1.67 1.83 2w50B1 ARG 20 HG3 0.11 -0.04 0.07 -0.04 1.67 1.77 2w50B1 ARG 20 HD2 0.10 -0.02 -0.00 -0.04 3.22 3.25 2w50B1 ARG 20 HD3 0.11 -0.01 0.00 -0.04 3.22 3.28 2w50B1 PHE 21 H -0.21 0.56 -0.13 -0.55 8.34 8.01 2w50B1 PHE 21 HA -1.13 0.01 0.46 -0.75 4.62 3.20 2w50B1 PHE 21 HB2 -1.21 0.03 0.11 -0.04 3.15 2.05 2w50B1 PHE 21 HB3 -0.55 0.15 0.21 -0.04 3.06 2.83 2w50B1 PHE 21 HD2 -0.99 0.02 -0.04 -0.04 7.28 6.23 2w50B1 PHE 21 HE2 -0.19 0.03 -0.25 -0.04 7.38 6.92 2w50B1 PHE 21 HZ -0.17 0.04 -0.06 -0.04 7.32 7.08 2w50B1 TYR 22 H -0.04 0.65 -0.03 -0.55 8.29 8.32 2w50B1 TYR 22 HA -0.18 0.01 0.40 -0.75 4.56 4.03 2w50B1 TYR 22 HB2 0.02 0.06 0.21 -0.04 3.06 3.31 2w50B1 TYR 22 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.92 2w50B1 TYR 22 HD2 0.13 -0.07 -0.01 -0.04 7.15 7.16 2w50B1 TYR 22 HE2 0.21 0.01 -0.04 -0.04 6.85 6.98 2w50B1 LYS 23 H 0.05 0.57 -0.21 -0.55 8.42 8.27 2w50B1 LYS 23 HA 0.02 -0.01 0.40 -0.75 4.32 3.97 2w50B1 LYS 23 HB2 0.02 0.15 0.21 -0.04 1.87 2.22 2w50B1 LYS 23 HB3 0.02 -0.05 0.01 -0.04 1.79 1.72 2w50B1 LYS 23 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 2w50B1 LYS 23 HG3 0.06 0.13 0.08 -0.04 1.46 1.68 2w50B1 LYS 23 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 2w50B1 LYS 23 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2w50B1 LYS 23 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.94 2w50B1 LYS 23 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2w50B1 SER 24 H -0.11 0.51 -0.20 -0.55 8.46 8.13 2w50B1 SER 24 HA -0.02 -0.00 0.47 -0.75 4.49 4.18 2w50B1 SER 24 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 2w50B1 SER 24 HB3 -0.26 0.15 0.19 -0.04 3.93 3.97 2w50B1 LEU 25 H -0.33 0.54 -0.08 -0.55 8.37 7.95 2w50B1 LEU 25 HA -0.18 -0.01 0.41 -0.75 4.35 3.82 2w50B1 LEU 25 HB2 -0.09 0.14 0.14 -0.04 1.64 1.79 2w50B1 LEU 25 HB3 -0.31 -0.02 -0.06 -0.04 1.64 1.21 2w50B1 LEU 25 HG -1.19 0.19 -0.01 -0.04 1.64 0.59 2w50B1 LEU 25 HD13 -0.88 -0.01 -0.09 -0.04 0.93 -0.09 2w50B1 LEU 25 HD23 -0.45 -0.03 -0.06 -0.04 0.89 0.30 2w50B1 ILE 26 H 0.04 0.62 -0.08 -0.55 8.25 8.28 2w50B1 ILE 26 HA 0.09 0.02 0.36 -0.75 4.18 3.91 2w50B1 ILE 26 HB 0.01 0.05 0.16 -0.04 1.89 2.07 2w50B1 ILE 26 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 2w50B1 ILE 26 HG13 0.16 0.14 0.09 -0.04 1.21 1.56 2w50B1 ILE 26 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2w50B1 ILE 26 HD13 -0.11 -0.03 -0.06 -0.04 0.88 0.64 2w50B1 ASP 27 H -0.00 0.69 -0.08 -0.55 8.40 8.46 2w50B1 ASP 27 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 2w50B1 ASP 27 HB2 -0.00 0.11 0.16 -0.04 2.71 2.93 2w50B1 ASP 27 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 2w50B1 ARG 28 H -0.01 0.38 -0.34 -0.55 8.46 7.94 2w50B1 ARG 28 HA 0.00 0.12 0.73 -0.75 4.34 4.44 2w50B1 ARG 28 HB2 -0.02 0.06 0.12 -0.04 1.90 2.01 2w50B1 ARG 28 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 2w50B1 ARG 28 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 2w50B1 ARG 28 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.69 2w50B1 ARG 28 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2w50B1 ARG 28 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2w50B1 GLY 29 H 0.02 0.42 -0.41 -0.55 8.43 7.92 2w50B1 GLY 29 HA2 0.03 0.03 0.30 -0.51 4.01 3.87 2w50B1 GLY 29 HA3 0.02 -0.03 0.36 -0.51 4.01 3.85 2w50B1 VAL 30 H 0.03 0.47 -0.17 -0.55 8.24 8.02 2w50B1 VAL 30 HA 0.01 0.01 0.41 -0.75 4.13 3.80 2w50B1 VAL 30 HB -0.10 -0.03 0.04 -0.04 2.12 1.99 2w50B1 VAL 30 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.66 2w50B1 VAL 30 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.83 2w50B1 ASN 31 H 0.03 0.08 0.17 -0.55 8.53 8.26 2w50B1 ASN 31 HA 0.16 0.11 0.55 -0.75 4.76 4.83 2w50B1 ASN 31 HB2 0.05 0.09 0.14 -0.04 2.88 3.11 2w50B1 ASN 31 HB3 0.03 -0.07 0.16 -0.04 2.79 2.86 2w50B1 ASN 31 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2w50B1 ASN 31 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 2w50B1 PHE 32 H 0.35 0.20 0.09 -0.55 8.34 8.43 2w50B1 PHE 32 HA 0.00 0.13 0.49 -0.75 4.62 4.49 2w50B1 PHE 32 HB2 0.00 -0.00 0.19 -0.04 3.15 3.29 2w50B1 PHE 32 HB3 -0.12 0.05 0.22 -0.04 3.06 3.17 2w50B1 PHE 32 HD2 -0.06 0.14 -0.04 -0.04 7.28 7.27 2w50B1 PHE 32 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 2w50B1 PHE 32 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 2w50B1 SER 33 H 0.03 0.31 -0.37 -0.55 8.46 7.88 2w50B1 SER 33 HA 0.04 0.23 0.82 -0.75 4.49 4.83 2w50B1 SER 33 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 2w50B1 SER 33 HB3 0.03 0.09 0.01 -0.04 3.93 4.02 2w50B1 LEU 34 H 0.02 0.20 0.13 -0.55 8.37 8.17 2w50B1 LEU 34 HA 0.01 0.15 0.26 -0.75 4.35 4.02 2w50B1 LEU 34 HB2 0.01 -0.06 0.15 -0.04 1.64 1.70 2w50B1 LEU 34 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2w50B1 LEU 34 HG 0.02 0.01 0.10 -0.04 1.64 1.72 2w50B1 LEU 34 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2w50B1 LEU 34 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2w50B1 ASP 35 H 0.01 0.10 -0.07 -0.55 8.40 7.89 2w50B1 ASP 35 HA 0.00 0.09 0.30 -0.75 4.63 4.27 2w50B1 ASP 35 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2w50B1 ASP 35 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 2w50B1 THR 36 H -0.00 0.04 -0.31 -0.55 8.28 7.46 2w50B1 THR 36 HA -0.00 0.05 0.45 -0.75 4.39 4.14 2w50B1 THR 36 HB -0.03 0.14 0.16 -0.04 4.32 4.54 2w50B1 THR 36 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.12 2w50B1 ILE 37 H -0.03 0.66 -0.04 -0.55 8.25 8.30 2w50B1 ILE 37 HA -0.02 0.03 0.41 -0.75 4.18 3.85 2w50B1 ILE 37 HB 0.00 0.06 0.06 -0.04 1.89 1.98 2w50B1 ILE 37 HG12 -0.32 -0.01 -0.08 -0.04 1.49 1.04 2w50B1 ILE 37 HG13 -0.13 0.05 -0.02 -0.04 1.21 1.07 2w50B1 ILE 37 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2w50B1 ILE 37 HD13 0.06 -0.02 -0.34 -0.04 0.88 0.53 2w50B1 GLU 38 H 0.01 0.60 -0.12 -0.55 8.60 8.54 2w50B1 GLU 38 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2w50B1 GLU 38 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 2w50B1 GLU 38 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 2w50B1 GLU 38 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2w50B1 GLU 38 HG3 0.00 0.16 -0.04 -0.04 2.34 2.42 2w50B1 LYS 39 H 0.01 0.49 -0.13 -0.55 8.42 8.24 2w50B1 LYS 39 HA 0.02 0.01 0.41 -0.75 4.32 4.00 2w50B1 LYS 39 HB2 0.02 0.10 0.18 -0.04 1.87 2.12 2w50B1 LYS 39 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2w50B1 LYS 39 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2w50B1 LYS 39 HG3 0.01 0.15 0.10 -0.04 1.46 1.68 2w50B1 LYS 39 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2w50B1 LYS 39 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2w50B1 LYS 39 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2w50B1 LYS 39 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2w50B1 GLU 40 H 0.06 0.59 -0.11 -0.55 8.60 8.59 2w50B1 GLU 40 HA 0.12 -0.01 0.47 -0.75 4.29 4.11 2w50B1 GLU 40 HB2 0.16 0.11 0.17 -0.04 2.09 2.49 2w50B1 GLU 40 HB3 0.19 -0.05 -0.00 -0.04 1.99 2.09 2w50B1 GLU 40 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2w50B1 GLU 40 HG3 -0.08 -0.02 -0.05 -0.04 2.34 2.16 2w50B1 LEU 41 H 0.07 0.68 -0.11 -0.55 8.37 8.46 2w50B1 LEU 41 HA -0.45 -0.02 0.43 -0.75 4.35 3.55 2w50B1 LEU 41 HB2 -0.44 0.03 0.05 -0.04 1.64 1.24 2w50B1 LEU 41 HB3 -0.15 0.07 0.08 -0.04 1.64 1.60 2w50B1 LEU 41 HG -0.17 -0.02 -0.14 -0.04 1.64 1.27 2w50B1 LEU 41 HD13 -0.89 -0.02 -0.01 -0.04 0.93 -0.03 2w50B1 LEU 41 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 2w50B1 ILE 42 H 0.00 0.59 -0.07 -0.55 8.25 8.22 2w50B1 ILE 42 HA 0.02 0.12 0.50 -0.75 4.18 4.06 2w50B1 ILE 42 HB 0.02 0.07 0.16 -0.04 1.89 2.10 2w50B1 ILE 42 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.42 2w50B1 ILE 42 HG13 -0.01 0.08 0.06 -0.04 1.21 1.30 2w50B1 ILE 42 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2w50B1 ILE 42 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 2w50B1 SER 43 H 0.07 0.53 -0.12 -0.55 8.46 8.40 2w50B1 SER 43 HA 0.06 -0.02 0.42 -0.75 4.49 4.20 2w50B1 SER 43 HB2 0.12 0.16 0.20 -0.04 3.95 4.38 2w50B1 SER 43 HB3 0.11 -0.04 -0.05 -0.04 3.93 3.90 2w50B1 PHE 44 H 0.26 0.59 -0.10 -0.55 8.34 8.53 2w50B1 PHE 44 HA 0.06 -0.02 0.41 -0.75 4.62 4.32 2w50B1 PHE 44 HB2 0.19 0.13 0.13 -0.04 3.15 3.56 2w50B1 PHE 44 HB3 -0.10 0.09 0.11 -0.04 3.06 3.11 2w50B1 PHE 44 HD2 -0.11 0.02 -0.06 -0.04 7.28 7.08 2w50B1 PHE 44 HE2 -1.00 0.00 -0.04 -0.04 7.38 6.29 2w50B1 PHE 44 HZ -0.28 -0.05 -0.12 -0.04 7.32 6.83 2w50B1 CYS 45 H 0.14 0.47 -0.40 -0.55 8.50 8.16 2w50B1 CYS 45 HA 0.17 0.01 0.54 -0.75 4.58 4.54 2w50B1 CYS 45 HB2 0.07 0.27 0.17 -0.04 2.97 3.45 2w50B1 CYS 45 HB3 0.05 -0.08 0.04 -0.04 2.97 2.94 2w50B1 LEU 46 H 0.03 0.44 -0.38 -0.55 8.37 7.92 2w50B1 LEU 46 HA 0.01 0.03 0.18 -0.75 4.35 3.82 2w50B1 LEU 46 HB2 0.03 0.12 0.16 -0.04 1.64 1.90 2w50B1 LEU 46 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 2w50B1 LEU 46 HG 0.01 -0.03 -0.10 -0.04 1.64 1.47 2w50B1 LEU 46 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2w50B1 LEU 46 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2w50B1 ASP 47 H -0.02 0.20 -0.09 -0.55 8.40 7.94 2w50B1 ASP 47 HA -0.01 0.16 0.57 -0.75 4.63 4.60 2w50B1 ASP 47 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 2w50B1 ASP 47 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 2w50B1 THR 48 H -0.00 0.33 -0.59 -0.55 8.28 7.47 2w50B1 THR 48 HA 0.00 -0.00 0.32 -0.75 4.39 3.95 2w50B1 THR 48 HB -0.05 -0.20 -0.30 -0.04 4.32 3.73 2w50B1 THR 48 HG23 0.05 0.01 -0.07 -0.04 1.22 1.18 2w50B1 LYS 49 H 0.00 0.11 0.19 -0.55 8.42 8.17 2w50B1 LYS 49 HA -0.02 0.24 0.75 -0.75 4.32 4.53 2w50B1 LYS 49 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2w50B1 LYS 49 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.80 2w50B1 LYS 49 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2w50B1 LYS 49 HG3 -0.01 0.20 -0.41 -0.04 1.46 1.20 2w50B1 LYS 49 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 2w50B1 LYS 49 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2w50B1 LYS 49 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.98 2w50B1 LYS 49 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2w50B1 GLY 50 H -0.02 0.21 0.14 -0.55 8.43 8.21 2w50B1 GLY 50 HA2 -0.03 0.11 0.36 -0.51 4.01 3.94 2w50B1 GLY 50 HA3 -0.01 0.01 0.37 -0.51 4.01 3.88 2w50B1 LYS 51 H -0.05 0.15 0.22 -0.55 8.42 8.19 2w50B1 LYS 51 HA -0.11 0.07 0.37 -0.75 4.32 3.90 2w50B1 LYS 51 HB2 -0.44 0.01 0.02 -0.04 1.87 1.43 2w50B1 LYS 51 HB3 -0.27 0.01 -0.04 -0.04 1.79 1.45 2w50B1 LYS 51 HG2 -0.07 -0.11 0.15 -0.04 1.46 1.39 2w50B1 LYS 51 HG3 -0.18 0.15 -0.07 -0.04 1.46 1.32 2w50B1 LYS 51 HD2 -0.09 -0.02 0.04 -0.04 1.69 1.58 2w50B1 LYS 51 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.50 2w50B1 LYS 51 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.89 2w50B1 LYS 51 HE3 -0.02 0.01 0.09 -0.04 2.99 3.03 2w50B1 GLU 52 H -0.10 0.20 -0.00 -0.55 8.60 8.16 2w50B1 GLU 52 HA -0.35 0.07 0.56 -0.75 4.29 3.82 2w50B1 GLU 52 HB2 -0.04 0.07 0.11 -0.04 2.09 2.20 2w50B1 GLU 52 HB3 -0.25 0.07 0.02 -0.04 1.99 1.79 2w50B1 GLU 52 HG2 -0.09 0.02 0.02 -0.04 2.34 2.25 2w50B1 GLU 52 HG3 0.10 -0.10 0.05 -0.04 2.34 2.35 2w50B1 ASN 53 H -0.10 0.35 -0.64 -0.55 8.53 7.60 2w50B1 ASN 53 HA -0.09 0.15 0.36 -0.75 4.76 4.43 2w50B1 ASN 53 HB2 -0.05 0.06 -0.52 -0.04 2.88 2.32 2w50B1 ASN 53 HB3 -0.07 0.08 -0.20 -0.04 2.79 2.56 2w50B1 ASN 53 HD21 -0.07 -0.03 -0.12 -0.04 7.03 6.77 2w50B1 ASN 53 HD22 -0.09 -0.02 -0.22 -0.04 7.74 7.37 2w50B1 ARG 54 H -0.11 0.38 -0.16 -0.55 8.46 8.02 2w50B1 ARG 54 HA -0.19 0.04 0.39 -0.75 4.34 3.82 2w50B1 ARG 54 HB2 -0.07 0.07 0.11 -0.04 1.90 1.97 2w50B1 ARG 54 HB3 -0.12 -0.02 -0.03 -0.04 1.80 1.59 2w50B1 ARG 54 HG2 -0.14 -0.00 -0.03 -0.04 1.67 1.46 2w50B1 ARG 54 HG3 -0.09 0.12 -0.06 -0.04 1.67 1.60 2w50B1 ARG 54 HD2 -0.06 0.00 -0.05 -0.04 3.22 3.07 2w50B1 ARG 54 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2w50B1 LEU 55 H -0.12 0.67 -0.12 -0.55 8.37 8.25 2w50B1 LEU 55 HA 0.15 -0.00 0.47 -0.75 4.35 4.21 2w50B1 LEU 55 HB2 -0.13 -0.03 0.06 -0.04 1.64 1.49 2w50B1 LEU 55 HB3 -0.34 0.12 0.13 -0.04 1.64 1.51 2w50B1 LEU 55 HG -0.19 0.04 -0.38 -0.04 1.64 1.07 2w50B1 LEU 55 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 2w50B1 LEU 55 HD23 -0.41 -0.00 -0.10 -0.04 0.89 0.34 2w50B1 CYS 56 H -0.17 0.53 -0.29 -0.55 8.50 8.03 2w50B1 CYS 56 HA -0.05 0.03 0.27 -0.75 4.58 4.07 2w50B1 CYS 56 HB2 -0.06 0.10 0.12 -0.04 2.97 3.09 2w50B1 CYS 56 HB3 -0.01 -0.02 -0.13 -0.04 2.97 2.77 2w50B1 TYR 57 H -0.03 0.47 -0.40 -0.55 8.29 7.78 2w50B1 TYR 57 HA -0.11 -0.10 0.39 -0.75 4.56 3.98 2w50B1 TYR 57 HB2 -0.18 -0.03 0.03 -0.04 3.06 2.84 2w50B1 TYR 57 HB3 -0.37 0.20 0.15 -0.04 2.98 2.92 2w50B1 TYR 57 HD2 -0.48 -0.02 -0.16 -0.04 7.15 6.45 2w50B1 TYR 57 HE2 -0.06 0.13 -0.07 -0.04 6.85 6.81 2w50B1 TYR 58 H -0.15 0.50 -0.09 -0.55 8.29 8.00 2w50B1 TYR 58 HA -0.28 0.01 0.46 -0.75 4.56 3.99 2w50B1 TYR 58 HB2 -0.05 0.11 0.11 -0.04 3.06 3.19 2w50B1 TYR 58 HB3 -0.06 -0.03 0.09 -0.04 2.98 2.94 2w50B1 TYR 58 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 2w50B1 TYR 58 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.72 2w50B1 LEU 59 H -0.04 0.35 -0.49 -0.55 8.37 7.65 2w50B1 LEU 59 HA -0.03 0.11 0.59 -0.75 4.35 4.27 2w50B1 LEU 59 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 2w50B1 LEU 59 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 2w50B1 LEU 59 HG 0.01 0.13 -0.12 -0.04 1.64 1.63 2w50B1 LEU 59 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.81 2w50B1 LEU 59 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2w50B1 GLY 60 H -0.19 0.44 -0.46 -0.55 8.43 7.67 2w50B1 GLY 60 HA2 -0.18 -0.11 0.26 -0.51 4.01 3.47 2w50B1 GLY 60 HA3 -0.09 -0.00 0.48 -0.51 4.01 3.88 2w50B1 ALA 61 H -0.07 0.63 -0.05 -0.55 8.40 8.36 2w50B1 ALA 61 HA -0.03 0.19 0.57 -0.75 4.34 4.32 2w50B1 ALA 61 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.25 2w50B1 THR 62 H -0.01 0.05 -0.19 -0.55 8.28 7.57 2w50B1 THR 62 HA 0.01 0.31 0.82 -0.75 4.39 4.77 2w50B1 THR 62 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 2w50B1 THR 62 HG23 0.01 0.04 -0.26 -0.04 1.22 0.97 2w50B1 LYS 63 H 0.01 0.19 0.10 -0.55 8.42 8.17 2w50B1 LYS 63 HA 0.01 0.12 0.36 -0.75 4.32 4.05 2w50B1 LYS 63 HB2 0.01 0.03 0.02 -0.04 1.87 1.89 2w50B1 LYS 63 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 2w50B1 LYS 63 HG2 0.00 0.07 0.09 -0.04 1.46 1.57 2w50B1 LYS 63 HG3 0.01 -0.21 0.11 -0.04 1.46 1.33 2w50B1 LYS 63 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 2w50B1 LYS 63 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2w50B1 LYS 63 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2w50B1 LYS 63 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2w50B1 ASP 64 H 0.04 0.01 -0.26 -0.55 8.40 7.65 2w50B1 ASP 64 HA 0.04 0.23 0.64 -0.75 4.63 4.78 2w50B1 ASP 64 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 2w50B1 ASP 64 HB3 0.00 -0.00 0.01 -0.04 2.70 2.66 2w50B1 ALA 65 H 0.05 0.41 -0.55 -0.55 8.40 7.76 2w50B1 ALA 65 HA 0.05 0.13 0.60 -0.75 4.34 4.37 2w50B1 ALA 65 HB3 -0.11 0.04 -0.05 -0.04 1.41 1.25 2w50B1 ALA 66 H -0.18 0.16 0.16 -0.55 8.40 8.00 2w50B1 ALA 66 HA -0.02 0.16 0.67 -0.75 4.34 4.39 2w50B1 ALA 66 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 2w50B1 THR 67 H -0.02 0.28 0.21 -0.55 8.28 8.19 2w50B1 THR 67 HA -0.03 0.19 0.52 -0.75 4.39 4.31 2w50B1 THR 67 HB -0.01 -0.00 0.10 -0.04 4.32 4.36 2w50B1 THR 67 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 2w50B1 LYS 68 H -0.02 0.08 -0.23 -0.55 8.42 7.69 2w50B1 LYS 68 HA -0.01 0.08 0.47 -0.75 4.32 4.11 2w50B1 LYS 68 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2w50B1 LYS 68 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.76 2w50B1 LYS 68 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.22 2w50B1 LYS 68 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2w50B1 LYS 68 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2w50B1 LYS 68 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 2w50B1 LYS 68 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2w50B1 LYS 68 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2w50B1 ILE 69 H -0.04 0.14 -0.17 -0.55 8.25 7.63 2w50B1 ILE 69 HA -0.03 0.06 0.47 -0.75 4.18 3.92 2w50B1 ILE 69 HB -0.09 0.07 0.10 -0.04 1.89 1.93 2w50B1 ILE 69 HG12 -0.04 0.04 0.02 -0.04 1.49 1.47 2w50B1 ILE 69 HG13 -0.04 -0.13 0.02 -0.04 1.21 1.01 2w50B1 ILE 69 HG23 -0.06 0.08 -0.28 -0.04 0.93 0.62 2w50B1 ILE 69 HD13 -0.08 0.01 0.05 -0.04 0.88 0.82 2w50B1 LEU 70 H -0.05 0.33 -0.05 -0.55 8.37 8.06 2w50B1 LEU 70 HA -0.05 0.30 0.51 -0.75 4.35 4.36 2w50B1 LEU 70 HB2 -0.04 0.21 0.17 -0.04 1.64 1.94 2w50B1 LEU 70 HB3 -0.03 0.05 0.16 -0.04 1.64 1.78 2w50B1 LEU 70 HG -0.03 -0.12 -0.11 -0.04 1.64 1.34 2w50B1 LEU 70 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.70 2w50B1 LEU 70 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 2w50B1 SER 71 H -0.02 0.50 -0.27 -0.55 8.46 8.12 2w50B1 SER 71 HA -0.01 -0.04 0.45 -0.75 4.49 4.14 2w50B1 SER 71 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2w50B1 SER 71 HB3 -0.01 0.21 0.14 -0.04 3.93 4.23 2w50B1 GLU 72 H -0.02 0.33 -0.26 -0.55 8.60 8.11 2w50B1 GLU 72 HA -0.00 0.02 0.50 -0.75 4.29 4.05 2w50B1 GLU 72 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 2w50B1 GLU 72 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 2w50B1 GLU 72 HG2 -0.01 0.21 0.06 -0.04 2.34 2.56 2w50B1 GLU 72 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2w50B1 VAL 73 H -0.02 0.30 -0.48 -0.55 8.24 7.49 2w50B1 VAL 73 HA -0.00 0.09 0.78 -0.75 4.13 4.25 2w50B1 VAL 73 HB -0.04 0.17 0.18 -0.04 2.12 2.39 2w50B1 VAL 73 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.72 2w50B1 VAL 73 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 2w50B1 THR 74 H -0.01 0.59 0.16 -0.55 8.28 8.48 2w50B1 THR 74 HA 0.03 0.03 0.27 -0.75 4.39 3.96 2w50B1 THR 74 HB 0.01 -0.07 0.02 -0.04 4.32 4.25 2w50B1 THR 74 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.17 2w50B1 ARG 75 H 0.01 0.52 -0.11 -0.55 8.46 8.33 2w50B1 ARG 75 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 2w50B1 ARG 75 HB2 0.01 0.18 0.11 -0.04 1.90 2.17 2w50B1 ARG 75 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.71 2w50B1 ARG 75 HG2 0.01 -0.10 0.04 -0.04 1.67 1.59 2w50B1 ARG 75 HG3 0.01 0.03 0.12 -0.04 1.67 1.78 2w50B1 ARG 75 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 2w50B1 ARG 75 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 2w50B1 PRO 76 HA 0.04 0.04 0.48 -0.51 4.44 4.49 2w50B1 PRO 76 HB2 0.07 0.06 -0.07 -0.04 2.28 2.30 2w50B1 PRO 76 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 2w50B1 PRO 76 HG2 0.03 0.19 0.12 -0.04 2.03 2.33 2w50B1 PRO 76 HG3 0.03 -0.03 0.04 -0.04 2.03 2.03 2w50B1 PRO 76 HD2 0.02 -0.00 -0.69 -0.04 3.68 2.97 2w50B1 PRO 76 HD3 0.02 0.06 -0.04 -0.04 3.65 3.64 2w50B1 MET 77 H 0.09 0.49 -0.32 -0.55 8.47 8.18 2w50B1 MET 77 HA 0.33 0.02 0.46 -0.75 4.52 4.57 2w50B1 MET 77 HB2 0.13 0.11 0.12 -0.04 2.15 2.47 2w50B1 MET 77 HB3 0.32 -0.06 -0.01 -0.04 2.03 2.23 2w50B1 MET 77 HG2 0.10 -0.05 -0.01 -0.04 2.63 2.63 2w50B1 MET 77 HG3 0.07 0.23 0.01 -0.04 2.56 2.83 2w50B1 MET 77 HE3 -0.22 -0.01 -0.05 -0.04 2.10 1.78 2w50B1 SER 78 H 0.06 0.48 -0.25 -0.55 8.46 8.21 2w50B1 SER 78 HA 0.09 0.06 0.38 -0.75 4.49 4.26 2w50B1 SER 78 HB2 0.03 0.01 0.15 -0.04 3.95 4.09 2w50B1 SER 78 HB3 0.04 -0.05 0.07 -0.04 3.93 3.94 2w50B1 VAL 79 H -0.02 0.30 -0.49 -0.55 8.24 7.48 2w50B1 VAL 79 HA -0.10 0.18 0.90 -0.75 4.13 4.36 2w50B1 VAL 79 HB 0.01 -0.04 0.18 -0.04 2.12 2.23 2w50B1 VAL 79 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2w50B1 VAL 79 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 2w50B1 HIS 80 H -0.29 0.56 -0.28 -0.55 8.41 7.85 2w50B1 HIS 80 HA -0.13 0.05 0.30 -0.75 4.63 4.10 2w50B1 HIS 80 HB2 -0.16 0.10 -0.02 -0.04 3.26 3.14 2w50B1 HIS 80 HB3 -0.33 -0.08 0.11 -0.04 3.20 2.86 2w50B1 HIS 80 HD2 -0.16 0.01 -0.23 -0.04 6.97 6.54 2w50B1 HIS 80 HE1 -1.85 -0.03 -0.01 -0.04 7.75 5.82 2w50B1 MET 81 H 0.11 0.49 -0.18 -0.55 8.47 8.34 2w50B1 MET 81 HA 0.07 0.07 0.35 -0.75 4.52 4.26 2w50B1 MET 81 HB2 0.07 0.03 0.03 -0.04 2.15 2.23 2w50B1 MET 81 HB3 0.13 -0.08 -0.15 -0.04 2.03 1.89 2w50B1 MET 81 HG2 0.09 0.10 -0.34 -0.04 2.63 2.44 2w50B1 MET 81 HG3 0.06 -0.01 -0.00 -0.04 2.56 2.57 2w50B1 MET 81 HE3 0.03 0.00 -0.03 -0.04 2.10 2.07 2w50B1 PRO 82 HA 0.15 0.09 0.40 -0.51 4.44 4.57 2w50B1 PRO 82 HB2 0.07 -0.17 0.10 -0.04 2.28 2.23 2w50B1 PRO 82 HB3 0.07 0.02 0.13 -0.04 2.02 2.19 2w50B1 PRO 82 HG2 0.04 0.02 0.11 -0.04 2.03 2.15 2w50B1 PRO 82 HG3 0.03 0.10 0.12 -0.04 2.03 2.24 2w50B1 PRO 82 HD2 0.05 0.04 0.21 -0.04 3.68 3.95 2w50B1 PRO 82 HD3 0.05 0.36 0.23 -0.04 3.65 4.25 2w50B1 ALA 83 H 0.21 0.18 0.17 -0.55 8.40 8.41 2w50B1 ALA 83 HA 0.10 0.15 0.31 -0.75 4.34 4.15 2w50B1 ALA 83 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2w50B1 MET 84 H 0.08 0.09 -0.19 -0.55 8.47 7.90 2w50B1 MET 84 HA 0.05 0.08 0.32 -0.75 4.52 4.21 2w50B1 MET 84 HB2 0.05 0.02 0.06 -0.04 2.15 2.24 2w50B1 MET 84 HB3 0.05 -0.01 0.01 -0.04 2.03 2.03 2w50B1 MET 84 HG2 0.03 0.03 -0.06 -0.04 2.63 2.59 2w50B1 MET 84 HG3 0.03 -0.01 -0.24 -0.04 2.56 2.29 2w50B1 MET 84 HE3 0.02 -0.02 -0.08 -0.04 2.10 1.98 2w50B1 LYS 85 H 0.06 0.16 -0.31 -0.55 8.42 7.77 2w50B1 LYS 85 HA 0.03 0.04 0.48 -0.75 4.32 4.11 2w50B1 LYS 85 HB2 0.05 0.17 -0.00 -0.04 1.87 2.05 2w50B1 LYS 85 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 2w50B1 LYS 85 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 2w50B1 LYS 85 HG3 0.04 -0.11 0.00 -0.04 1.46 1.36 2w50B1 LYS 85 HD2 0.04 0.05 0.05 -0.04 1.69 1.79 2w50B1 LYS 85 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 2w50B1 LYS 85 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 2w50B1 LYS 85 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 2w50B1 ILE 86 H 0.06 0.42 -0.24 -0.55 8.25 7.94 2w50B1 ILE 86 HA 0.03 0.09 0.57 -0.75 4.18 4.11 2w50B1 ILE 86 HB 0.03 0.04 0.08 -0.04 1.89 2.00 2w50B1 ILE 86 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.42 2w50B1 ILE 86 HG13 0.10 0.14 -0.19 -0.04 1.21 1.21 2w50B1 ILE 86 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2w50B1 ILE 86 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 2w50B1 CYS 87 H 0.03 0.61 -0.07 -0.55 8.50 8.52 2w50B1 CYS 87 HA 0.00 0.02 0.36 -0.75 4.58 4.21 2w50B1 CYS 87 HB2 0.02 0.12 0.09 -0.04 2.97 3.15 2w50B1 CYS 87 HB3 0.01 -0.10 -0.02 -0.04 2.97 2.82 2w50B1 GLU 88 H 0.01 0.53 -0.22 -0.55 8.60 8.37 2w50B1 GLU 88 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2w50B1 GLU 88 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 2w50B1 GLU 88 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.91 2w50B1 GLU 88 HG2 0.01 0.15 0.01 -0.04 2.34 2.47 2w50B1 GLU 88 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.21 2w50B1 LYS 89 H 0.01 0.52 -0.24 -0.55 8.42 8.16 2w50B1 LYS 89 HA -0.00 -0.01 0.46 -0.75 4.32 4.01 2w50B1 LYS 89 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2w50B1 LYS 89 HB3 0.01 0.19 0.19 -0.04 1.79 2.13 2w50B1 LYS 89 HG2 -0.00 -0.05 -0.12 -0.04 1.46 1.24 2w50B1 LYS 89 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2w50B1 LYS 89 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 2w50B1 LYS 89 HD3 0.00 0.10 0.02 -0.04 1.68 1.77 2w50B1 LYS 89 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2w50B1 LYS 89 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 2w50B1 LEU 90 H -0.01 0.49 -0.21 -0.55 8.37 8.08 2w50B1 LEU 90 HA -0.02 0.03 0.39 -0.75 4.35 4.00 2w50B1 LEU 90 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 2w50B1 LEU 90 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2w50B1 LEU 90 HG -0.01 0.22 0.01 -0.04 1.64 1.82 2w50B1 LEU 90 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.81 2w50B1 LEU 90 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2w50B1 LYS 91 H -0.03 0.44 -0.30 -0.55 8.42 7.98 2w50B1 LYS 91 HA -0.09 -0.02 0.27 -0.75 4.32 3.73 2w50B1 LYS 91 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 2w50B1 LYS 91 HB3 -0.03 0.17 0.05 -0.04 1.79 1.93 2w50B1 LYS 91 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 2w50B1 LYS 91 HG3 -0.06 -0.06 0.11 -0.04 1.46 1.41 2w50B1 LYS 91 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.57 2w50B1 LYS 91 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 2w50B1 LYS 91 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 2w50B1 LYS 91 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 2w50B1 LYS 92 H -0.03 0.37 -0.50 -0.55 8.42 7.71 2w50B1 LYS 92 HA -0.02 -0.00 0.30 -0.75 4.32 3.84 2w50B1 LYS 92 HB2 -0.01 0.13 0.04 -0.04 1.87 1.98 2w50B1 LYS 92 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.72 2w50B1 LYS 92 HG2 -0.01 0.20 0.09 -0.04 1.46 1.70 2w50B1 LYS 92 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 2w50B1 LYS 92 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2w50B1 LYS 92 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 2w50B1 LYS 92 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2w50B1 LYS 92 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2w50B1 LEU 93 H -0.03 0.38 -0.41 -0.55 8.37 7.76 2w50B1 LEU 93 HA -0.01 0.06 0.67 -0.75 4.35 4.31 2w50B1 LEU 93 HB2 -0.03 0.02 0.24 -0.04 1.64 1.82 2w50B1 LEU 93 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.60 2w50B1 LEU 93 HG -0.02 0.09 0.07 -0.04 1.64 1.73 2w50B1 LEU 93 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2w50B1 LEU 93 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2w50B1 ASP 94 H -0.07 0.34 0.09 -0.55 8.40 8.21 2w50B1 ASP 94 HA -0.05 0.16 0.90 -0.75 4.63 4.88 2w50B1 ASP 94 HB2 0.03 0.06 -0.03 -0.04 2.71 2.72 2w50B1 ASP 94 HB3 -0.16 -0.01 0.17 -0.04 2.70 2.66 2w50B1 SER 95 H -0.07 0.20 0.09 -0.55 8.46 8.14 2w50B1 SER 95 HA -0.10 0.16 0.39 -0.75 4.49 4.18 2w50B1 SER 95 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.88 2w50B1 SER 95 HB3 -0.05 0.17 0.09 -0.04 3.93 4.10 2w50B1 GLN 96 H -0.17 0.11 -0.32 -0.55 8.47 7.54 2w50B1 GLN 96 HA -0.10 0.06 0.31 -0.75 4.36 3.88 2w50B1 GLN 96 HB2 -0.22 0.03 -0.02 -0.04 2.15 1.90 2w50B1 GLN 96 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 2w50B1 GLN 96 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.31 2w50B1 GLN 96 HG3 0.04 0.04 -0.01 -0.04 2.39 2.42 2w50B1 GLN 96 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 2w50B1 GLN 96 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.63 2w50B1 ILE 97 H -0.56 0.43 -0.33 -0.55 8.25 7.25 2w50B1 ILE 97 HA -0.25 0.00 0.37 -0.75 4.18 3.54 2w50B1 ILE 97 HB -0.50 0.04 0.07 -0.04 1.89 1.46 2w50B1 ILE 97 HG12 -0.04 -0.09 -0.08 -0.04 1.49 1.24 2w50B1 ILE 97 HG13 0.05 -0.05 0.05 -0.04 1.21 1.22 2w50B1 ILE 97 HG23 -0.16 0.07 -0.13 -0.04 0.93 0.67 2w50B1 ILE 97 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.76 2w50B1 CYS 98 H -0.12 0.56 -0.27 -0.55 8.50 8.12 2w50B1 CYS 98 HA -0.04 0.03 0.67 -0.75 4.58 4.48 2w50B1 CYS 98 HB2 -0.05 0.18 0.11 -0.04 2.97 3.17 2w50B1 CYS 98 HB3 -0.03 -0.14 0.18 -0.04 2.97 2.95 2w50B1 GLU 99 H -0.07 0.36 -0.21 -0.55 8.60 8.13 2w50B1 GLU 99 HA -0.02 0.18 0.87 -0.75 4.29 4.56 2w50B1 GLU 99 HB2 -0.04 0.01 0.05 -0.04 2.09 2.07 2w50B1 GLU 99 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 2w50B1 GLU 99 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 2w50B1 GLU 99 HG3 -0.04 -0.01 -0.18 -0.04 2.34 2.08 2w50B1 LEU 100 H -0.04 0.17 -0.17 -0.55 8.37 7.78 2w50B1 LEU 100 HA -0.04 0.01 0.41 -0.75 4.35 3.99 2w50B1 LEU 100 HB2 -0.08 -0.06 0.04 -0.04 1.64 1.50 2w50B1 LEU 100 HB3 -0.14 -0.06 -0.05 -0.04 1.64 1.35 2w50B1 LEU 100 HG 0.01 0.22 0.05 -0.04 1.64 1.88 2w50B1 LEU 100 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2w50B1 LEU 100 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 2w50B1 LYS 101 H -0.05 0.19 0.21 -0.55 8.42 8.22 2w50B1 LYS 101 HA -0.02 0.10 0.55 -0.75 4.32 4.19 2w50B1 LYS 101 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2w50B1 LYS 101 HB3 0.04 0.08 0.04 -0.04 1.79 1.92 2w50B1 LYS 101 HG2 0.03 0.00 0.07 -0.04 1.46 1.52 2w50B1 LYS 101 HG3 0.00 0.15 -0.31 -0.04 1.46 1.26 2w50B1 LYS 101 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2w50B1 LYS 101 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 2w50B1 LYS 101 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2w50B1 LYS 101 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2w50B1 TYR 102 H 0.19 0.13 0.06 -0.55 8.29 8.12 2w50B1 TYR 102 HA 0.00 -0.04 0.60 -0.75 4.56 4.36 2w50B1 TYR 102 HB2 0.01 0.06 0.04 -0.04 3.06 3.14 2w50B1 TYR 102 HB3 0.01 0.06 0.07 -0.04 2.98 3.08 2w50B1 TYR 102 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 2w50B1 TYR 102 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 2w50B1 GLU 103 H 0.13 0.02 0.15 -0.55 8.60 8.36 2w50B1 GLU 103 HA 0.05 0.02 0.46 -0.75 4.29 4.06 2w50B1 GLU 103 HB2 0.07 -0.04 0.16 -0.04 2.09 2.24 2w50B1 GLU 103 HB3 0.04 0.03 -0.12 -0.04 1.99 1.90 2w50B1 GLU 103 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 2w50B1 GLU 103 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2w50B1 LYS 104 H 0.04 0.08 0.17 -0.55 8.42 8.15 2w50B1 LYS 104 HA 0.04 0.14 0.49 -0.75 4.32 4.24 2w50B1 LYS 104 HB2 0.03 0.05 0.15 -0.04 1.87 2.05 2w50B1 LYS 104 HB3 0.02 -0.10 0.14 -0.04 1.79 1.82 2w50B1 LYS 104 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.35 2w50B1 LYS 104 HG3 0.02 0.03 0.03 -0.04 1.46 1.51 2w50B1 LYS 104 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2w50B1 LYS 104 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 2w50B1 LYS 104 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2w50B1 LYS 104 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2w50B1 THR 105 H 0.02 0.05 -0.05 -0.55 8.28 7.75 2w50B1 THR 105 HA 0.01 0.03 0.15 -0.75 4.39 3.83 2w50B1 THR 105 HB 0.02 -0.09 -0.17 -0.04 4.32 4.03 2w50B1 THR 105 HG23 0.01 0.06 -0.21 -0.04 1.22 1.04