============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 15 1.040 -7.035 -1.557 -6.076 -99.200 -91.000 TRP6 15 1.020 -5.464 -0.478 -4.684 -99.200 -91.000 TYR 23 0.840 5.300 0.776 -10.268 -99.200 -91.000 HIS 25 0.900 12.584 -2.455 -8.031 -99.200 -91.000 PHE 31 1.000 -1.947 -7.539 1.870 -99.200 -91.000 TRP 35 1.040 3.028 -5.498 1.055 -99.200 -91.000 TRP6 35 1.020 1.904 -3.765 -0.084 -99.200 -91.000 PHE 41 1.000 3.616 -0.228 2.281 -99.200 -91.000 HIS 46 0.900 6.133 7.207 -9.861 -99.200 -91.000 PHE 48 1.000 -2.227 4.558 -5.975 -99.200 -91.000 PHE 49 1.000 -2.003 11.007 -5.389 -99.200 -91.000 PHE 53 1.000 6.712 8.584 -4.989 -99.200 -91.000 TYR 55 0.840 9.413 2.751 -8.281 -99.200 -91.000 PHE 67 1.000 8.025 -0.076 4.188 -99.200 -91.000 PHE 71 1.000 4.229 4.573 5.399 -99.200 -91.000 HIS 77 0.900 -0.903 14.780 -4.047 -99.200 -91.000 TRP 97 1.040 -1.361 -11.154 9.015 -99.200 -91.000 TRP6 97 1.020 -3.603 -10.810 9.665 -99.200 -91.000 TYR 101 0.840 -7.079 -5.251 6.308 -99.200 -91.000 TYR 103 0.840 -0.460 3.626 4.152 -99.200 -91.000 PHE 107 1.000 -2.855 6.334 -0.341 -99.200 -91.000 TYR 108 0.840 -10.391 0.918 -2.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d87A18 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2d87A18 GLY 1 HA3 0.00 -0.02 0.09 -0.51 4.01 3.57 2d87A18 SER 2 H 0.00 0.08 0.03 -0.55 8.46 8.03 2d87A18 SER 2 HA 0.00 0.04 0.48 -0.75 4.49 4.25 2d87A18 SER 2 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 2d87A18 SER 2 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.02 2d87A18 SER 3 H 0.00 0.20 0.30 -0.55 8.46 8.41 2d87A18 SER 3 HA 0.01 0.00 0.29 -0.75 4.49 4.03 2d87A18 SER 3 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2d87A18 SER 3 HB3 0.00 0.09 0.15 -0.04 3.93 4.13 2d87A18 GLY 4 H 0.01 0.11 -0.01 -0.55 8.43 8.00 2d87A18 GLY 4 HA2 0.00 0.11 0.44 -0.51 4.01 4.05 2d87A18 GLY 4 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 2d87A18 SER 5 H 0.01 0.18 0.09 -0.55 8.46 8.20 2d87A18 SER 5 HA 0.02 -0.00 0.29 -0.75 4.49 4.05 2d87A18 SER 5 HB2 0.02 0.07 -0.23 -0.04 3.95 3.76 2d87A18 SER 5 HB3 0.02 0.02 0.22 -0.04 3.93 4.15 2d87A18 SER 6 H 0.01 0.04 -0.35 -0.55 8.46 7.61 2d87A18 SER 6 HA 0.01 0.20 0.95 -0.75 4.49 4.90 2d87A18 SER 6 HB2 0.01 0.17 -0.09 -0.04 3.95 4.00 2d87A18 SER 6 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2d87A18 GLY 7 H 0.02 0.26 0.01 -0.55 8.43 8.17 2d87A18 GLY 7 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2d87A18 GLY 7 HA3 0.02 0.20 0.88 -0.51 4.01 4.60 2d87A18 ILE 8 H 0.04 0.21 0.18 -0.55 8.25 8.13 2d87A18 ILE 8 HA 0.02 0.20 0.68 -0.75 4.18 4.32 2d87A18 ILE 8 HB 0.09 0.01 0.15 -0.04 1.89 2.09 2d87A18 ILE 8 HG12 0.01 0.09 0.05 -0.04 1.49 1.60 2d87A18 ILE 8 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2d87A18 ILE 8 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.82 2d87A18 ILE 8 HD13 0.03 0.00 0.05 -0.04 0.88 0.92 2d87A18 LYS 9 H 0.09 0.13 0.07 -0.55 8.42 8.15 2d87A18 LYS 9 HA 0.27 0.09 0.33 -0.75 4.32 4.25 2d87A18 LYS 9 HB2 0.05 0.01 0.13 -0.04 1.87 2.01 2d87A18 LYS 9 HB3 0.06 0.07 -0.06 -0.04 1.79 1.82 2d87A18 LYS 9 HG2 0.31 -0.00 0.08 -0.04 1.46 1.81 2d87A18 LYS 9 HG3 -0.01 0.03 0.02 -0.04 1.46 1.47 2d87A18 LYS 9 HD2 0.24 0.02 -0.06 -0.04 1.69 1.85 2d87A18 LYS 9 HD3 0.45 -0.06 0.02 -0.04 1.68 2.06 2d87A18 LYS 9 HE2 -0.19 0.00 -0.01 -0.04 2.99 2.75 2d87A18 LYS 9 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 2d87A18 GLN 10 H 0.08 0.02 -0.99 -0.55 8.47 7.03 2d87A18 GLN 10 HA 0.09 0.14 0.57 -0.75 4.36 4.41 2d87A18 GLN 10 HB2 0.04 0.01 -0.11 -0.04 2.15 2.05 2d87A18 GLN 10 HB3 0.05 0.13 -0.12 -0.04 2.02 2.03 2d87A18 GLN 10 HG2 0.03 -0.06 -0.07 -0.04 2.40 2.26 2d87A18 GLN 10 HG3 0.05 0.00 -0.10 -0.04 2.39 2.30 2d87A18 GLN 10 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2d87A18 GLN 10 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2d87A18 MET 11 H 0.07 0.21 -0.04 -0.55 8.47 8.16 2d87A18 MET 11 HA 0.10 0.07 0.43 -0.75 4.52 4.37 2d87A18 MET 11 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 2d87A18 MET 11 HB3 0.03 0.05 0.20 -0.04 2.03 2.27 2d87A18 MET 11 HG2 -0.02 0.08 0.18 -0.04 2.63 2.83 2d87A18 MET 11 HG3 -0.09 0.02 -0.37 -0.04 2.56 2.08 2d87A18 MET 11 HE3 -0.28 0.01 -0.02 -0.04 2.10 1.78 2d87A18 LEU 12 H 0.12 0.56 -0.21 -0.55 8.37 8.29 2d87A18 LEU 12 HA 0.10 0.10 0.36 -0.75 4.35 4.16 2d87A18 LEU 12 HB2 0.29 0.01 0.00 -0.04 1.64 1.89 2d87A18 LEU 12 HB3 0.17 -0.01 -0.08 -0.04 1.64 1.68 2d87A18 LEU 12 HG -0.03 0.09 -0.08 -0.04 1.64 1.58 2d87A18 LEU 12 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 2d87A18 LEU 12 HD23 -0.38 0.01 -0.08 -0.04 0.89 0.40 2d87A18 LEU 13 H 0.32 0.27 -0.32 -0.55 8.37 8.09 2d87A18 LEU 13 HA 0.37 -0.00 0.31 -0.75 4.35 4.27 2d87A18 LEU 13 HB2 0.13 0.06 0.13 -0.04 1.64 1.92 2d87A18 LEU 13 HB3 0.09 0.08 0.10 -0.04 1.64 1.88 2d87A18 LEU 13 HG -0.02 0.06 -0.18 -0.04 1.64 1.47 2d87A18 LEU 13 HD13 -0.48 -0.07 -0.29 -0.04 0.93 0.04 2d87A18 LEU 13 HD23 -0.06 0.01 0.00 -0.04 0.89 0.81 2d87A18 ASP 14 H 0.16 0.47 -0.14 -0.55 8.40 8.34 2d87A18 ASP 14 HA 0.07 0.04 0.38 -0.75 4.63 4.38 2d87A18 ASP 14 HB2 0.09 0.03 0.11 -0.04 2.71 2.90 2d87A18 ASP 14 HB3 0.13 0.06 0.07 -0.04 2.70 2.93 2d87A18 TRP 15 H 0.35 0.51 -0.28 -0.55 7.97 8.00 2d87A18 TRP 15 HA 0.07 0.03 0.41 -0.75 4.62 4.37 2d87A18 TRP 15 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 2d87A18 TRP 15 HB3 0.06 0.05 0.19 -0.04 3.23 3.48 2d87A18 TRP 15 HD1 0.09 0.00 -0.00 -0.04 7.22 7.27 2d87A18 TRP 15 HE1 0.15 0.01 -0.04 -0.04 10.20 10.27 2d87A18 TRP 15 HE3 0.18 0.07 -0.06 -0.04 7.59 7.74 2d87A18 TRP 15 HZ2 0.04 0.02 -0.05 -0.04 7.44 7.40 2d87A18 TRP 15 HZ3 0.33 -0.05 -0.05 -0.04 7.13 7.32 2d87A18 TRP 15 HH2 0.33 0.02 -0.05 -0.04 7.19 7.44 2d87A18 CYS 16 H 0.54 0.63 -0.13 -0.55 8.50 8.99 2d87A18 CYS 16 HA -0.23 0.04 0.30 -0.75 4.58 3.94 2d87A18 CYS 16 HB2 0.32 0.14 0.10 -0.04 2.97 3.49 2d87A18 CYS 16 HB3 0.28 -0.08 -0.06 -0.04 2.97 3.07 2d87A18 ARG 17 H 0.03 0.42 -0.41 -0.55 8.46 7.95 2d87A18 ARG 17 HA -0.10 -0.01 0.31 -0.75 4.34 3.78 2d87A18 ARG 17 HB2 -0.01 0.23 0.16 -0.04 1.90 2.24 2d87A18 ARG 17 HB3 -0.05 -0.05 -0.04 -0.04 1.80 1.62 2d87A18 ARG 17 HG2 -0.07 -0.11 0.03 -0.04 1.67 1.48 2d87A18 ARG 17 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2d87A18 ARG 17 HD2 -0.03 0.13 0.03 -0.04 3.22 3.31 2d87A18 ARG 17 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2d87A18 ALA 18 H -0.12 0.44 -0.13 -0.55 8.40 8.05 2d87A18 ALA 18 HA -0.09 -0.01 0.42 -0.75 4.34 3.90 2d87A18 ALA 18 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 2d87A18 LYS 19 H -0.40 0.34 -0.50 -0.55 8.42 7.31 2d87A18 LYS 19 HA -0.17 0.14 0.73 -0.75 4.32 4.27 2d87A18 LYS 19 HB2 -0.56 0.03 0.05 -0.04 1.87 1.35 2d87A18 LYS 19 HB3 -0.10 0.04 0.14 -0.04 1.79 1.82 2d87A18 LYS 19 HG2 -1.20 0.09 -0.08 -0.04 1.46 0.22 2d87A18 LYS 19 HG3 -1.56 -0.08 -0.06 -0.04 1.46 -0.29 2d87A18 LYS 19 HD2 0.19 -0.01 -0.04 -0.04 1.69 1.80 2d87A18 LYS 19 HD3 -0.10 0.08 -0.06 -0.04 1.68 1.57 2d87A18 LYS 19 HE2 -0.18 -0.02 -0.12 -0.04 2.99 2.63 2d87A18 LYS 19 HE3 0.11 -0.07 -0.06 -0.04 2.99 2.93 2d87A18 THR 20 H -0.16 0.26 -0.36 -0.55 8.28 7.47 2d87A18 THR 20 HA -0.02 0.17 0.68 -0.75 4.39 4.47 2d87A18 THR 20 HB -0.20 -0.03 -0.02 -0.04 4.32 4.03 2d87A18 THR 20 HG23 -0.35 -0.05 0.02 -0.04 1.22 0.80 2d87A18 ARG 21 H -0.05 0.18 -0.12 -0.55 8.46 7.92 2d87A18 ARG 21 HA -0.04 -0.03 0.59 -0.75 4.34 4.11 2d87A18 ARG 21 HB2 -0.06 -0.08 -0.01 -0.04 1.90 1.71 2d87A18 ARG 21 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 2d87A18 ARG 21 HG2 -0.08 0.18 0.13 -0.04 1.67 1.86 2d87A18 ARG 21 HG3 -0.07 -0.05 0.09 -0.04 1.67 1.59 2d87A18 ARG 21 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 2d87A18 ARG 21 HD3 -0.06 0.08 0.09 -0.04 3.22 3.29 2d87A18 GLY 22 H -0.05 0.17 0.11 -0.55 8.43 8.11 2d87A18 GLY 22 HA2 -0.09 -0.03 0.32 -0.51 4.01 3.70 2d87A18 GLY 22 HA3 -0.16 0.21 0.76 -0.51 4.01 4.32 2d87A18 TYR 23 H -0.01 0.24 -0.63 -0.55 8.29 7.35 2d87A18 TYR 23 HA -0.19 -0.07 0.30 -0.75 4.56 3.85 2d87A18 TYR 23 HB2 -0.19 0.14 0.04 -0.04 3.06 3.00 2d87A18 TYR 23 HB3 -0.21 0.02 -0.08 -0.04 2.98 2.68 2d87A18 TYR 23 HD2 -0.51 -0.00 -0.20 -0.04 7.15 6.39 2d87A18 TYR 23 HE2 -0.63 0.07 -0.06 -0.04 6.85 6.18 2d87A18 GLU 24 H -0.15 0.04 0.18 -0.55 8.60 8.12 2d87A18 GLU 24 HA -0.11 0.11 0.48 -0.75 4.29 4.02 2d87A18 GLU 24 HB2 -0.09 0.06 0.15 -0.04 2.09 2.17 2d87A18 GLU 24 HB3 -0.19 -0.01 0.01 -0.04 1.99 1.77 2d87A18 GLU 24 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 2d87A18 GLU 24 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 2d87A18 HIS 25 H -0.02 0.13 0.15 -0.55 8.41 8.12 2d87A18 HIS 25 HA -0.00 0.00 0.30 -0.75 4.63 4.18 2d87A18 HIS 25 HB2 0.00 -0.03 0.16 -0.04 3.26 3.36 2d87A18 HIS 25 HB3 0.01 -0.02 0.01 -0.04 3.20 3.15 2d87A18 HIS 25 HD2 0.02 -0.03 -0.17 -0.04 6.97 6.75 2d87A18 HIS 25 HE1 0.10 -0.08 -0.15 -0.04 7.75 7.57 2d87A18 VAL 26 H -0.06 0.16 -0.71 -0.55 8.24 7.08 2d87A18 VAL 26 HA 0.00 0.05 0.82 -0.75 4.13 4.24 2d87A18 VAL 26 HB -0.04 0.27 -0.17 -0.04 2.12 2.14 2d87A18 VAL 26 HG13 -0.19 -0.04 -0.18 -0.04 0.97 0.51 2d87A18 VAL 26 HG23 0.07 -0.02 -0.36 -0.04 0.95 0.60 2d87A18 ASP 27 H -0.14 0.18 0.01 -0.55 8.40 7.90 2d87A18 ASP 27 HA -0.11 0.13 0.51 -0.75 4.63 4.40 2d87A18 ASP 27 HB2 -0.07 -0.05 -0.07 -0.04 2.71 2.48 2d87A18 ASP 27 HB3 -0.06 0.17 -0.04 -0.04 2.70 2.73 2d87A18 ILE 28 H -0.18 0.27 -0.00 -0.55 8.25 7.79 2d87A18 ILE 28 HA -0.40 0.03 0.75 -0.75 4.18 3.81 2d87A18 ILE 28 HB -0.18 0.08 0.08 -0.04 1.89 1.83 2d87A18 ILE 28 HG12 -1.05 -0.04 -0.17 -0.04 1.49 0.20 2d87A18 ILE 28 HG13 -0.42 -0.05 -0.17 -0.04 1.21 0.53 2d87A18 ILE 28 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.55 2d87A18 ILE 28 HD13 -0.30 0.03 -0.24 -0.04 0.88 0.32 2d87A18 GLN 29 H -0.14 0.13 0.19 -0.55 8.47 8.10 2d87A18 GLN 29 HA -0.08 0.26 0.83 -0.75 4.36 4.62 2d87A18 GLN 29 HB2 -0.05 -0.07 0.11 -0.04 2.15 2.11 2d87A18 GLN 29 HB3 -0.04 0.02 0.01 -0.04 2.02 1.96 2d87A18 GLN 29 HG2 -0.05 0.07 -0.08 -0.04 2.40 2.30 2d87A18 GLN 29 HG3 -0.06 -0.01 -0.25 -0.04 2.39 2.02 2d87A18 GLN 29 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2d87A18 GLN 29 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 2d87A18 ASN 30 H -0.05 0.07 0.24 -0.55 8.53 8.24 2d87A18 ASN 30 HA -0.31 0.21 0.50 -0.75 4.76 4.41 2d87A18 ASN 30 HB2 0.03 -0.05 0.05 -0.04 2.88 2.86 2d87A18 ASN 30 HB3 -0.05 0.26 0.02 -0.04 2.79 2.97 2d87A18 ASN 30 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 2d87A18 ASN 30 HD22 -0.02 0.15 -0.43 -0.04 7.74 7.40 2d87A18 PHE 31 H -0.12 0.25 0.07 -0.55 8.34 7.98 2d87A18 PHE 31 HA 0.44 0.14 0.58 -0.75 4.62 5.02 2d87A18 PHE 31 HB2 0.29 -0.04 0.23 -0.04 3.15 3.58 2d87A18 PHE 31 HB3 -0.06 0.02 0.14 -0.04 3.06 3.11 2d87A18 PHE 31 HD2 -0.03 0.00 -0.05 -0.04 7.28 7.16 2d87A18 PHE 31 HE2 0.34 0.09 -0.07 -0.04 7.38 7.70 2d87A18 PHE 31 HZ 0.24 -0.01 -0.19 -0.04 7.32 7.32 2d87A18 SER 32 H 0.34 0.12 -0.66 -0.55 8.46 7.71 2d87A18 SER 32 HA 0.30 0.30 0.93 -0.75 4.49 5.27 2d87A18 SER 32 HB2 0.19 -0.04 -0.06 -0.04 3.95 4.01 2d87A18 SER 32 HB3 0.16 -0.09 0.09 -0.04 3.93 4.06 2d87A18 SER 33 H 0.22 -0.09 0.20 -0.55 8.46 8.25 2d87A18 SER 33 HA 0.22 0.29 1.01 -0.75 4.49 5.26 2d87A18 SER 33 HB2 0.11 0.10 0.07 -0.04 3.95 4.19 2d87A18 SER 33 HB3 0.12 0.11 -0.04 -0.04 3.93 4.08 2d87A18 SER 34 H 0.16 -0.07 0.26 -0.55 8.46 8.26 2d87A18 SER 34 HA -0.02 0.14 0.42 -0.75 4.49 4.28 2d87A18 SER 34 HB2 -0.11 0.21 0.27 -0.04 3.95 4.27 2d87A18 SER 34 HB3 -0.28 0.28 0.34 -0.04 3.93 4.23 2d87A18 TRP 35 H 0.50 -0.11 -0.88 -0.55 7.97 6.93 2d87A18 TRP 35 HA 0.05 0.09 0.74 -0.75 4.62 4.75 2d87A18 TRP 35 HB2 0.35 0.04 -0.11 -0.04 3.23 3.47 2d87A18 TRP 35 HB3 0.28 0.02 -0.04 -0.04 3.23 3.45 2d87A18 TRP 35 HD1 0.17 -0.09 0.03 -0.04 7.22 7.28 2d87A18 TRP 35 HE1 0.07 -0.06 -0.43 -0.04 10.20 9.74 2d87A18 TRP 35 HE3 -1.89 -0.04 -0.08 -0.04 7.59 5.54 2d87A18 TRP 35 HZ2 0.39 0.01 -0.17 -0.04 7.44 7.63 2d87A18 TRP 35 HZ3 -0.68 0.08 -0.13 -0.04 7.13 6.36 2d87A18 TRP 35 HH2 0.09 0.08 -0.11 -0.04 7.19 7.21 2d87A18 SER 36 H 0.43 -0.05 -0.04 -0.55 8.46 8.24 2d87A18 SER 36 HA 0.39 0.01 0.32 -0.75 4.49 4.46 2d87A18 SER 36 HB2 0.16 0.16 0.13 -0.04 3.95 4.35 2d87A18 SER 36 HB3 0.22 -0.08 0.34 -0.04 3.93 4.36 2d87A18 ASP 37 H 0.20 0.16 -0.57 -0.55 8.40 7.64 2d87A18 ASP 37 HA 0.12 0.06 0.35 -0.75 4.63 4.40 2d87A18 ASP 37 HB2 0.04 -0.07 -0.01 -0.04 2.71 2.63 2d87A18 ASP 37 HB3 0.06 0.01 0.06 -0.04 2.70 2.78 2d87A18 GLY 38 H 0.13 0.16 -0.11 -0.55 8.43 8.07 2d87A18 GLY 38 HA2 -0.37 0.02 0.29 -0.51 4.01 3.44 2d87A18 GLY 38 HA3 0.09 0.31 0.93 -0.51 4.01 4.83 2d87A18 MET 39 H -0.01 0.32 -0.13 -0.55 8.47 8.10 2d87A18 MET 39 HA 0.01 0.04 0.27 -0.75 4.52 4.09 2d87A18 MET 39 HB2 0.08 0.04 0.01 -0.04 2.15 2.24 2d87A18 MET 39 HB3 0.28 0.05 -0.07 -0.04 2.03 2.25 2d87A18 MET 39 HG2 -0.10 0.04 -0.02 -0.04 2.63 2.51 2d87A18 MET 39 HG3 -0.32 0.04 -0.06 -0.04 2.56 2.17 2d87A18 MET 39 HE3 -0.31 0.04 -0.22 -0.04 2.10 1.57 2d87A18 ALA 40 H -0.05 0.01 -0.55 -0.55 8.40 7.28 2d87A18 ALA 40 HA -0.24 0.06 0.28 -0.75 4.34 3.68 2d87A18 ALA 40 HB3 -0.44 -0.00 0.07 -0.04 1.41 1.00 2d87A18 PHE 41 H 0.00 0.20 -0.05 -0.55 8.34 7.93 2d87A18 PHE 41 HA 0.20 -0.01 0.30 -0.75 4.62 4.35 2d87A18 PHE 41 HB2 -0.57 0.14 0.09 -0.04 3.15 2.76 2d87A18 PHE 41 HB3 -0.39 0.02 -0.07 -0.04 3.06 2.58 2d87A18 PHE 41 HD2 -0.35 0.09 -0.02 -0.04 7.28 6.96 2d87A18 PHE 41 HE2 0.17 -0.02 -0.08 -0.04 7.38 7.40 2d87A18 PHE 41 HZ -0.16 -0.07 -0.04 -0.04 7.32 7.01 2d87A18 CYS 42 H 0.01 0.26 -0.32 -0.55 8.50 7.91 2d87A18 CYS 42 HA 0.12 -0.02 0.34 -0.75 4.58 4.27 2d87A18 CYS 42 HB2 0.25 0.16 0.17 -0.04 2.97 3.50 2d87A18 CYS 42 HB3 0.51 -0.02 -0.02 -0.04 2.97 3.40 2d87A18 ALA 43 H 0.08 0.62 0.01 -0.55 8.40 8.56 2d87A18 ALA 43 HA -0.89 -0.06 0.31 -0.75 4.34 2.95 2d87A18 ALA 43 HB3 -1.33 0.02 0.06 -0.04 1.41 0.12 2d87A18 LEU 44 H -0.27 0.46 -0.23 -0.55 8.37 7.79 2d87A18 LEU 44 HA -0.31 0.11 0.25 -0.75 4.35 3.64 2d87A18 LEU 44 HB2 -0.03 -0.06 0.02 -0.04 1.64 1.53 2d87A18 LEU 44 HB3 0.17 0.15 0.09 -0.04 1.64 2.00 2d87A18 LEU 44 HG 0.58 0.03 -0.12 -0.04 1.64 2.09 2d87A18 LEU 44 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.92 2d87A18 LEU 44 HD23 0.67 -0.04 -0.07 -0.04 0.89 1.40 2d87A18 VAL 45 H 0.03 0.51 -0.22 -0.55 8.24 8.01 2d87A18 VAL 45 HA 0.22 -0.00 0.56 -0.75 4.13 4.16 2d87A18 VAL 45 HB 0.26 0.02 0.21 -0.04 2.12 2.57 2d87A18 VAL 45 HG13 0.44 -0.04 -0.14 -0.04 0.97 1.19 2d87A18 VAL 45 HG23 0.17 -0.02 -0.01 -0.04 0.95 1.05 2d87A18 HIS 46 H 0.48 0.61 0.09 -0.55 8.41 9.04 2d87A18 HIS 46 HA 0.17 0.12 0.11 -0.75 4.63 4.28 2d87A18 HIS 46 HB2 -0.09 -0.08 -0.08 -0.04 3.26 2.97 2d87A18 HIS 46 HB3 -0.13 0.05 -0.02 -0.04 3.20 3.06 2d87A18 HIS 46 HD2 -0.06 0.04 -0.15 -0.04 6.97 6.75 2d87A18 HIS 46 HE1 -0.14 0.03 0.13 -0.04 7.75 7.73 2d87A18 ASN 47 H -0.20 0.54 -0.55 -0.55 8.53 7.78 2d87A18 ASN 47 HA -0.13 -0.10 0.30 -0.75 4.76 4.08 2d87A18 ASN 47 HB2 -0.18 0.13 0.15 -0.04 2.88 2.93 2d87A18 ASN 47 HB3 -0.74 0.06 0.11 -0.04 2.79 2.18 2d87A18 ASN 47 HD21 0.06 0.01 -0.23 -0.04 7.03 6.82 2d87A18 ASN 47 HD22 -0.00 -0.08 -0.01 -0.04 7.74 7.60 2d87A18 PHE 48 H -0.79 0.46 -0.11 -0.55 8.34 7.34 2d87A18 PHE 48 HA -0.24 0.02 0.52 -0.75 4.62 4.17 2d87A18 PHE 48 HB2 -0.44 -0.07 0.13 -0.04 3.15 2.72 2d87A18 PHE 48 HB3 -0.58 -0.09 0.06 -0.04 3.06 2.41 2d87A18 PHE 48 HD2 0.27 -0.07 0.03 -0.04 7.28 7.47 2d87A18 PHE 48 HE2 0.33 -0.14 -0.07 -0.04 7.38 7.46 2d87A18 PHE 48 HZ 0.30 -0.18 -0.01 -0.04 7.32 7.39 2d87A18 PHE 49 H 0.24 0.34 -0.11 -0.55 8.34 8.26 2d87A18 PHE 49 HA 0.11 0.18 0.95 -0.75 4.62 5.11 2d87A18 PHE 49 HB2 0.45 -0.02 0.11 -0.04 3.15 3.65 2d87A18 PHE 49 HB3 0.36 -0.11 0.07 -0.04 3.06 3.34 2d87A18 PHE 49 HD2 0.18 0.01 -0.04 -0.04 7.28 7.39 2d87A18 PHE 49 HE2 0.11 0.00 -0.05 -0.04 7.38 7.40 2d87A18 PHE 49 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2d87A18 PRO 50 HA -0.79 0.09 0.48 -0.51 4.44 3.71 2d87A18 PRO 50 HB2 -0.18 -0.08 -0.03 -0.04 2.28 1.96 2d87A18 PRO 50 HB3 -0.55 0.10 0.06 -0.04 2.02 1.59 2d87A18 PRO 50 HG2 -0.03 -0.14 0.12 -0.04 2.03 1.93 2d87A18 PRO 50 HG3 -0.12 0.08 0.07 -0.04 2.03 2.03 2d87A18 PRO 50 HD2 0.04 0.02 0.26 -0.04 3.68 3.95 2d87A18 PRO 50 HD3 -0.11 0.47 -0.30 -0.04 3.65 3.67 2d87A18 GLU 51 H 0.08 0.17 -0.04 -0.55 8.60 8.28 2d87A18 GLU 51 HA 0.09 0.07 0.38 -0.75 4.29 4.07 2d87A18 GLU 51 HB2 0.10 0.00 -0.01 -0.04 2.09 2.15 2d87A18 GLU 51 HB3 0.08 0.00 0.07 -0.04 1.99 2.10 2d87A18 GLU 51 HG2 0.16 0.01 0.07 -0.04 2.34 2.54 2d87A18 GLU 51 HG3 0.22 0.03 -0.12 -0.04 2.34 2.44 2d87A18 ALA 52 H 0.31 0.03 -0.44 -0.55 8.40 7.76 2d87A18 ALA 52 HA 0.21 -0.02 0.30 -0.75 4.34 4.07 2d87A18 ALA 52 HB3 0.41 0.03 0.01 -0.04 1.41 1.82 2d87A18 PHE 53 H 0.32 0.37 -0.45 -0.55 8.34 8.03 2d87A18 PHE 53 HA 0.10 0.07 0.52 -0.75 4.62 4.56 2d87A18 PHE 53 HB2 0.09 -0.09 0.08 -0.04 3.15 3.18 2d87A18 PHE 53 HB3 0.10 0.06 -0.28 -0.04 3.06 2.90 2d87A18 PHE 53 HD2 0.15 0.01 -0.15 -0.04 7.28 7.26 2d87A18 PHE 53 HE2 0.20 -0.01 -0.18 -0.04 7.38 7.35 2d87A18 PHE 53 HZ 0.20 -0.02 -0.04 -0.04 7.32 7.41 2d87A18 ASP 54 H 0.16 0.09 0.13 -0.55 8.40 8.23 2d87A18 ASP 54 HA -0.08 0.24 0.80 -0.75 4.63 4.83 2d87A18 ASP 54 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 2d87A18 ASP 54 HB3 -0.01 -0.18 -0.01 -0.04 2.70 2.45 2d87A18 TYR 55 H -0.25 0.17 0.17 -0.55 8.29 7.83 2d87A18 TYR 55 HA -0.20 0.19 0.69 -0.75 4.56 4.49 2d87A18 TYR 55 HB2 -1.18 0.12 0.03 -0.04 3.06 1.99 2d87A18 TYR 55 HB3 -0.36 -0.07 0.13 -0.04 2.98 2.64 2d87A18 TYR 55 HD2 -0.04 0.00 -0.13 -0.04 7.15 6.94 2d87A18 TYR 55 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.76 2d87A18 GLY 56 H -0.00 0.10 0.12 -0.55 8.43 8.10 2d87A18 GLY 56 HA2 -0.05 0.10 0.33 -0.51 4.01 3.88 2d87A18 GLY 56 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2d87A18 GLN 57 H -0.04 -0.11 -0.77 -0.55 8.47 7.00 2d87A18 GLN 57 HA -0.02 0.06 0.38 -0.75 4.36 4.03 2d87A18 GLN 57 HB2 0.01 -0.03 -0.11 -0.04 2.15 1.97 2d87A18 GLN 57 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 2d87A18 GLN 57 HG2 0.00 0.03 -0.02 -0.04 2.40 2.38 2d87A18 GLN 57 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 2d87A18 GLN 57 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2d87A18 GLN 57 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2d87A18 LEU 58 H -0.08 0.23 -0.28 -0.55 8.37 7.70 2d87A18 LEU 58 HA -0.03 -0.02 0.39 -0.75 4.35 3.94 2d87A18 LEU 58 HB2 -0.20 0.13 0.03 -0.04 1.64 1.55 2d87A18 LEU 58 HB3 -0.07 -0.13 0.09 -0.04 1.64 1.50 2d87A18 LEU 58 HG 0.07 0.10 0.08 -0.04 1.64 1.86 2d87A18 LEU 58 HD13 0.22 -0.03 0.03 -0.04 0.93 1.11 2d87A18 LEU 58 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.82 2d87A18 SER 59 H -0.07 0.10 0.16 -0.55 8.46 8.11 2d87A18 SER 59 HA -0.12 0.30 0.83 -0.75 4.49 4.74 2d87A18 SER 59 HB2 -0.04 -0.08 0.04 -0.04 3.95 3.82 2d87A18 SER 59 HB3 -0.06 -0.13 0.04 -0.04 3.93 3.74 2d87A18 PRO 60 HA -0.13 0.07 0.42 -0.51 4.44 4.29 2d87A18 PRO 60 HB2 -0.13 0.07 -0.03 -0.04 2.28 2.15 2d87A18 PRO 60 HB3 -0.34 0.07 0.08 -0.04 2.02 1.78 2d87A18 PRO 60 HG2 -0.10 -0.05 0.13 -0.04 2.03 1.97 2d87A18 PRO 60 HG3 -0.20 0.10 0.08 -0.04 2.03 1.97 2d87A18 PRO 60 HD2 -0.11 0.11 0.24 -0.04 3.68 3.89 2d87A18 PRO 60 HD3 -0.21 0.24 0.15 -0.04 3.65 3.79 2d87A18 GLN 61 H -0.06 0.14 -0.02 -0.55 8.47 7.98 2d87A18 GLN 61 HA -0.01 0.10 0.33 -0.75 4.36 4.02 2d87A18 GLN 61 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 2d87A18 GLN 61 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 2d87A18 GLN 61 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 2d87A18 GLN 61 HG3 -0.01 0.04 0.07 -0.04 2.39 2.44 2d87A18 GLN 61 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2d87A18 GLN 61 HE22 -0.03 0.01 0.01 -0.04 7.69 7.65 2d87A18 ASN 62 H -0.02 0.06 -0.83 -0.55 8.53 7.19 2d87A18 ASN 62 HA 0.01 0.02 0.57 -0.75 4.76 4.61 2d87A18 ASN 62 HB2 -0.01 0.23 0.14 -0.04 2.88 3.20 2d87A18 ASN 62 HB3 0.02 -0.29 0.08 -0.04 2.79 2.56 2d87A18 ASN 62 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 2d87A18 ASN 62 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.75 2d87A18 ARG 63 H 0.04 0.27 0.31 -0.55 8.46 8.52 2d87A18 ARG 63 HA 0.15 0.44 0.63 -0.75 4.34 4.81 2d87A18 ARG 63 HB2 0.03 -0.13 0.14 -0.04 1.90 1.90 2d87A18 ARG 63 HB3 0.07 0.09 0.14 -0.04 1.80 2.05 2d87A18 ARG 63 HG2 0.08 0.14 0.11 -0.04 1.67 1.95 2d87A18 ARG 63 HG3 0.04 0.09 0.11 -0.04 1.67 1.87 2d87A18 ARG 63 HD2 0.03 -0.05 0.06 -0.04 3.22 3.22 2d87A18 ARG 63 HD3 0.02 -0.09 0.07 -0.04 3.22 3.18 2d87A18 ARG 64 H 0.05 0.00 -0.16 -0.55 8.46 7.80 2d87A18 ARG 64 HA 0.06 0.20 0.76 -0.75 4.34 4.61 2d87A18 ARG 64 HB2 0.03 0.02 0.01 -0.04 1.90 1.91 2d87A18 ARG 64 HB3 0.00 0.08 0.00 -0.04 1.80 1.85 2d87A18 ARG 64 HG2 0.03 -0.16 0.17 -0.04 1.67 1.66 2d87A18 ARG 64 HG3 0.01 0.09 0.07 -0.04 1.67 1.80 2d87A18 ARG 64 HD2 0.00 0.07 0.02 -0.04 3.22 3.27 2d87A18 ARG 64 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2d87A18 GLN 65 H 0.04 0.15 0.06 -0.55 8.47 8.17 2d87A18 GLN 65 HA 0.03 0.02 0.33 -0.75 4.36 3.98 2d87A18 GLN 65 HB2 0.02 0.01 0.14 -0.04 2.15 2.27 2d87A18 GLN 65 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 2d87A18 GLN 65 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 2d87A18 GLN 65 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 2d87A18 GLN 65 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2d87A18 GLN 65 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 2d87A18 ASN 66 H 0.05 0.17 -0.61 -0.55 8.53 7.60 2d87A18 ASN 66 HA -0.02 0.01 0.29 -0.75 4.76 4.28 2d87A18 ASN 66 HB2 0.11 0.19 0.04 -0.04 2.88 3.18 2d87A18 ASN 66 HB3 -0.06 -0.16 -0.30 -0.04 2.79 2.23 2d87A18 ASN 66 HD21 0.03 0.12 0.14 -0.04 7.03 7.29 2d87A18 ASN 66 HD22 -0.05 -0.01 0.23 -0.04 7.74 7.88 2d87A18 PHE 67 H 0.25 0.42 -0.19 -0.55 8.34 8.26 2d87A18 PHE 67 HA -0.45 0.04 0.44 -0.75 4.62 3.90 2d87A18 PHE 67 HB2 -0.04 0.12 0.22 -0.04 3.15 3.40 2d87A18 PHE 67 HB3 -0.05 -0.12 -0.05 -0.04 3.06 2.80 2d87A18 PHE 67 HD2 -0.28 0.09 0.03 -0.04 7.28 7.07 2d87A18 PHE 67 HE2 0.04 0.13 -0.16 -0.04 7.38 7.35 2d87A18 PHE 67 HZ 0.38 -0.06 -0.41 -0.04 7.32 7.18 2d87A18 GLU 68 H 0.12 0.45 -0.11 -0.55 8.60 8.51 2d87A18 GLU 68 HA 0.25 -0.02 0.33 -0.75 4.29 4.08 2d87A18 GLU 68 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 2d87A18 GLU 68 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2d87A18 GLU 68 HG2 0.09 0.04 -0.14 -0.04 2.34 2.29 2d87A18 GLU 68 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.20 2d87A18 VAL 69 H -0.05 0.75 -0.12 -0.55 8.24 8.27 2d87A18 VAL 69 HA -0.12 -0.04 0.34 -0.75 4.13 3.56 2d87A18 VAL 69 HB -0.12 0.12 0.09 -0.04 2.12 2.17 2d87A18 VAL 69 HG13 -0.36 0.01 -0.17 -0.04 0.97 0.41 2d87A18 VAL 69 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.88 2d87A18 ALA 70 H -0.28 0.42 -0.24 -0.55 8.40 7.75 2d87A18 ALA 70 HA -0.34 0.02 0.28 -0.75 4.34 3.55 2d87A18 ALA 70 HB3 -0.37 0.03 -0.10 -0.04 1.41 0.93 2d87A18 PHE 71 H -0.36 0.52 -0.31 -0.55 8.34 7.63 2d87A18 PHE 71 HA -0.05 0.03 0.42 -0.75 4.62 4.27 2d87A18 PHE 71 HB2 -0.09 0.06 0.20 -0.04 3.15 3.28 2d87A18 PHE 71 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.93 2d87A18 PHE 71 HD2 -0.20 -0.01 -0.18 -0.04 7.28 6.84 2d87A18 PHE 71 HE2 -0.84 -0.08 -0.12 -0.04 7.38 6.30 2d87A18 PHE 71 HZ -0.49 -0.07 -0.09 -0.04 7.32 6.64 2d87A18 SER 72 H 0.09 0.62 0.14 -0.55 8.46 8.77 2d87A18 SER 72 HA 0.03 -0.01 0.35 -0.75 4.49 4.11 2d87A18 SER 72 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 2d87A18 SER 72 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.85 2d87A18 SER 73 H -0.13 0.52 -0.04 -0.55 8.46 8.26 2d87A18 SER 73 HA -0.09 -0.01 0.27 -0.75 4.49 3.92 2d87A18 SER 73 HB2 -0.16 -0.05 -0.09 -0.04 3.95 3.61 2d87A18 SER 73 HB3 -0.53 0.04 0.01 -0.04 3.93 3.41 2d87A18 ALA 74 H -0.00 0.37 -0.63 -0.55 8.40 7.59 2d87A18 ALA 74 HA 0.16 0.01 0.52 -0.75 4.34 4.28 2d87A18 ALA 74 HB3 0.18 0.05 0.10 -0.04 1.41 1.70 2d87A18 GLU 75 H 0.06 0.56 0.14 -0.55 8.60 8.81 2d87A18 GLU 75 HA 0.06 -0.28 0.36 -0.75 4.29 3.68 2d87A18 GLU 75 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 2d87A18 GLU 75 HB3 0.01 0.09 0.16 -0.04 1.99 2.22 2d87A18 GLU 75 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2d87A18 GLU 75 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 2d87A18 THR 76 H -0.11 0.41 -0.81 -0.55 8.28 7.23 2d87A18 THR 76 HA -0.11 -0.03 0.31 -0.75 4.39 3.81 2d87A18 THR 76 HB -0.77 -0.02 0.22 -0.04 4.32 3.71 2d87A18 THR 76 HG23 -0.27 -0.02 -0.05 -0.04 1.22 0.84 2d87A18 HIS 77 H -0.62 0.18 0.11 -0.55 8.41 7.53 2d87A18 HIS 77 HA -0.04 0.21 0.91 -0.75 4.63 4.96 2d87A18 HIS 77 HB2 -0.08 0.02 0.02 -0.04 3.26 3.19 2d87A18 HIS 77 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.13 2d87A18 HIS 77 HD2 -0.75 0.01 0.11 -0.04 6.97 6.30 2d87A18 HIS 77 HE1 0.02 -0.08 0.01 -0.04 7.75 7.66 2d87A18 ALA 78 H 0.07 0.43 0.16 -0.55 8.40 8.52 2d87A18 ALA 78 HA 0.10 0.12 0.54 -0.75 4.34 4.35 2d87A18 ALA 78 HB3 0.30 -0.07 0.01 -0.04 1.41 1.61 2d87A18 ASP 79 H 0.05 0.22 -0.41 -0.55 8.40 7.72 2d87A18 ASP 79 HA 0.04 0.09 0.31 -0.75 4.63 4.32 2d87A18 ASP 79 HB2 0.03 0.06 -0.25 -0.04 2.71 2.51 2d87A18 ASP 79 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 2d87A18 CYS 80 H 0.14 -0.03 -0.48 -0.55 8.50 7.59 2d87A18 CYS 80 HA 0.10 0.22 0.52 -0.75 4.58 4.67 2d87A18 CYS 80 HB2 0.42 0.04 -0.11 -0.04 2.97 3.28 2d87A18 CYS 80 HB3 0.19 -0.07 -0.07 -0.04 2.97 2.98 2d87A18 PRO 81 HA 0.01 0.05 0.39 -0.51 4.44 4.37 2d87A18 PRO 81 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.14 2d87A18 PRO 81 HB3 -0.00 0.06 0.05 -0.04 2.02 2.10 2d87A18 PRO 81 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 2d87A18 PRO 81 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2d87A18 PRO 81 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 2d87A18 PRO 81 HD3 0.02 0.30 0.22 -0.04 3.65 4.15 2d87A18 GLN 82 H -0.02 0.17 0.14 -0.55 8.47 8.21 2d87A18 GLN 82 HA -0.12 -0.01 0.45 -0.75 4.36 3.93 2d87A18 GLN 82 HB2 -0.09 0.00 0.18 -0.04 2.15 2.20 2d87A18 GLN 82 HB3 -0.22 0.03 -0.01 -0.04 2.02 1.77 2d87A18 GLN 82 HG2 -0.15 -0.04 -0.04 -0.04 2.40 2.13 2d87A18 GLN 82 HG3 -0.02 0.12 0.01 -0.04 2.39 2.45 2d87A18 GLN 82 HE21 0.02 0.08 -0.06 -0.04 6.97 6.96 2d87A18 GLN 82 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 2d87A18 LEU 83 H -0.07 0.10 0.22 -0.55 8.37 8.08 2d87A18 LEU 83 HA -0.07 0.19 0.73 -0.75 4.35 4.45 2d87A18 LEU 83 HB2 0.05 -0.16 0.15 -0.04 1.64 1.64 2d87A18 LEU 83 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 2d87A18 LEU 83 HG 0.04 0.28 -0.03 -0.04 1.64 1.89 2d87A18 LEU 83 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2d87A18 LEU 83 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2d87A18 LEU 84 H -0.20 0.02 0.10 -0.55 8.37 7.75 2d87A18 LEU 84 HA -0.12 0.07 0.35 -0.75 4.35 3.89 2d87A18 LEU 84 HB2 -0.34 0.01 -0.05 -0.04 1.64 1.22 2d87A18 LEU 84 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 2d87A18 LEU 84 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 2d87A18 LEU 84 HD13 0.05 0.01 -0.04 -0.04 0.93 0.92 2d87A18 LEU 84 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2d87A18 ASP 85 H -0.13 0.15 0.05 -0.55 8.40 7.91 2d87A18 ASP 85 HA -0.16 0.25 0.92 -0.75 4.63 4.89 2d87A18 ASP 85 HB2 -0.09 0.01 0.15 -0.04 2.71 2.74 2d87A18 ASP 85 HB3 -0.09 -0.13 0.06 -0.04 2.70 2.51 2d87A18 THR 86 H -0.09 0.33 -0.01 -0.55 8.28 7.96 2d87A18 THR 86 HA -0.20 0.12 0.35 -0.75 4.39 3.91 2d87A18 THR 86 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 2d87A18 THR 86 HG23 -0.01 0.04 0.00 -0.04 1.22 1.22 2d87A18 GLU 87 H -0.06 0.12 -0.22 -0.55 8.60 7.89 2d87A18 GLU 87 HA -0.04 0.07 0.36 -0.75 4.29 3.92 2d87A18 GLU 87 HB2 -0.04 0.07 0.02 -0.04 2.09 2.11 2d87A18 GLU 87 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 2d87A18 GLU 87 HG2 -0.06 -0.12 -0.04 -0.04 2.34 2.08 2d87A18 GLU 87 HG3 -0.05 0.06 -0.13 -0.04 2.34 2.17 2d87A18 ASP 88 H -0.08 0.25 -0.42 -0.55 8.40 7.61 2d87A18 ASP 88 HA -0.05 0.13 0.71 -0.75 4.63 4.66 2d87A18 ASP 88 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.62 2d87A18 ASP 88 HB3 -0.08 0.01 0.03 -0.04 2.70 2.63 2d87A18 MET 89 H -0.14 0.42 0.02 -0.55 8.47 8.22 2d87A18 MET 89 HA -0.13 -0.01 0.38 -0.75 4.52 4.00 2d87A18 MET 89 HB2 -0.42 0.00 0.13 -0.04 2.15 1.82 2d87A18 MET 89 HB3 -0.56 0.08 -0.03 -0.04 2.03 1.48 2d87A18 MET 89 HG2 -0.17 -0.04 -0.07 -0.04 2.63 2.31 2d87A18 MET 89 HG3 -0.20 0.03 -0.39 -0.04 2.56 1.96 2d87A18 MET 89 HE3 0.10 -0.01 -0.07 -0.04 2.10 2.08 2d87A18 VAL 90 H -0.13 0.52 -0.12 -0.55 8.24 7.96 2d87A18 VAL 90 HA -0.07 0.11 0.34 -0.75 4.13 3.76 2d87A18 VAL 90 HB -0.05 0.00 0.10 -0.04 2.12 2.14 2d87A18 VAL 90 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2d87A18 VAL 90 HG23 -0.05 -0.05 -0.12 -0.04 0.95 0.70 2d87A18 ARG 91 H -0.04 0.13 -0.12 -0.55 8.46 7.88 2d87A18 ARG 91 HA -0.01 0.02 0.34 -0.75 4.34 3.92 2d87A18 ARG 91 HB2 -0.02 -0.04 -0.00 -0.04 1.90 1.81 2d87A18 ARG 91 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.82 2d87A18 ARG 91 HG2 -0.04 0.13 0.19 -0.04 1.67 1.90 2d87A18 ARG 91 HG3 -0.03 0.06 0.07 -0.04 1.67 1.72 2d87A18 ARG 91 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.20 2d87A18 ARG 91 HD3 -0.03 -0.06 0.07 -0.04 3.22 3.15 2d87A18 LEU 92 H -0.04 0.28 -0.37 -0.55 8.37 7.69 2d87A18 LEU 92 HA -0.01 -0.13 0.35 -0.75 4.35 3.81 2d87A18 LEU 92 HB2 -0.05 0.15 0.13 -0.04 1.64 1.83 2d87A18 LEU 92 HB3 -0.01 -0.15 -0.09 -0.04 1.64 1.35 2d87A18 LEU 92 HG -0.04 0.05 0.11 -0.04 1.64 1.73 2d87A18 LEU 92 HD13 -0.05 -0.08 -0.14 -0.04 0.93 0.61 2d87A18 LEU 92 HD23 -0.02 -0.04 0.06 -0.04 0.89 0.85 2d87A18 ARG 93 H 0.01 0.01 0.21 -0.55 8.46 8.14 2d87A18 ARG 93 HA 0.02 0.15 0.47 -0.75 4.34 4.23 2d87A18 ARG 93 HB2 0.03 -0.08 0.17 -0.04 1.90 1.98 2d87A18 ARG 93 HB3 0.04 -0.02 0.05 -0.04 1.80 1.82 2d87A18 ARG 93 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 2d87A18 ARG 93 HG3 0.02 0.09 0.11 -0.04 1.67 1.84 2d87A18 ARG 93 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 2d87A18 ARG 93 HD3 0.01 -0.01 0.15 -0.04 3.22 3.32 2d87A18 GLU 94 H 0.04 0.04 -0.15 -0.55 8.60 7.98 2d87A18 GLU 94 HA 0.10 0.17 0.48 -0.75 4.29 4.28 2d87A18 GLU 94 HB2 0.14 0.25 0.11 -0.04 2.09 2.54 2d87A18 GLU 94 HB3 0.09 0.13 -0.20 -0.04 1.99 1.98 2d87A18 GLU 94 HG2 0.07 -0.11 -0.07 -0.04 2.34 2.19 2d87A18 GLU 94 HG3 0.12 -0.01 -0.28 -0.04 2.34 2.12 2d87A18 PRO 95 HA 0.04 -0.01 0.48 -0.51 4.44 4.44 2d87A18 PRO 95 HB2 0.19 -0.05 -0.05 -0.04 2.28 2.33 2d87A18 PRO 95 HB3 0.12 0.04 0.04 -0.04 2.02 2.18 2d87A18 PRO 95 HG2 0.33 -0.04 -0.07 -0.04 2.03 2.22 2d87A18 PRO 95 HG3 0.42 0.01 -0.07 -0.04 2.03 2.36 2d87A18 PRO 95 HD2 0.21 0.22 0.38 -0.04 3.68 4.45 2d87A18 PRO 95 HD3 0.15 0.26 0.18 -0.04 3.65 4.19 2d87A18 ASP 96 H 0.00 0.14 0.27 -0.55 8.40 8.27 2d87A18 ASP 96 HA 0.06 0.09 0.48 -0.75 4.63 4.51 2d87A18 ASP 96 HB2 -0.20 -0.14 0.15 -0.04 2.71 2.48 2d87A18 ASP 96 HB3 -0.26 0.01 0.14 -0.04 2.70 2.55 2d87A18 TRP 97 H 0.30 0.17 0.28 -0.55 7.97 8.17 2d87A18 TRP 97 HA 0.15 0.15 0.50 -0.75 4.62 4.66 2d87A18 TRP 97 HB2 0.22 -0.03 0.06 -0.04 3.23 3.43 2d87A18 TRP 97 HB3 0.21 0.06 0.10 -0.04 3.23 3.56 2d87A18 TRP 97 HD1 0.08 0.05 0.10 -0.04 7.22 7.42 2d87A18 TRP 97 HE1 0.03 0.06 0.03 -0.04 10.20 10.29 2d87A18 TRP 97 HE3 -0.06 -0.03 -0.30 -0.04 7.59 7.16 2d87A18 TRP 97 HZ2 -0.01 0.05 0.01 -0.04 7.44 7.45 2d87A18 TRP 97 HZ3 -0.21 0.03 -0.03 -0.04 7.13 6.87 2d87A18 TRP 97 HH2 -0.06 0.04 0.00 -0.04 7.19 7.13 2d87A18 LYS 98 H -1.55 0.08 -0.24 -0.55 8.42 6.16 2d87A18 LYS 98 HA -0.62 0.06 0.32 -0.75 4.32 3.32 2d87A18 LYS 98 HB2 -0.65 -0.03 0.01 -0.04 1.87 1.16 2d87A18 LYS 98 HB3 -0.55 0.07 0.01 -0.04 1.79 1.28 2d87A18 LYS 98 HG2 -2.76 0.02 0.04 -0.04 1.46 -1.28 2d87A18 LYS 98 HG3 -2.33 -0.07 0.06 -0.04 1.46 -0.93 2d87A18 LYS 98 HD2 -0.45 0.02 0.01 -0.04 1.69 1.22 2d87A18 LYS 98 HD3 -0.44 0.04 0.01 -0.04 1.68 1.25 2d87A18 LYS 98 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 2d87A18 LYS 98 HE3 -0.30 -0.02 0.02 -0.04 2.99 2.65 2d87A18 CYS 99 H -0.22 0.25 -0.38 -0.55 8.50 7.61 2d87A18 CYS 99 HA -0.05 0.11 0.52 -0.75 4.58 4.41 2d87A18 CYS 99 HB2 -0.05 0.11 0.16 -0.04 2.97 3.15 2d87A18 CYS 99 HB3 -0.03 -0.03 -0.03 -0.04 2.97 2.84 2d87A18 VAL 100 H 0.02 0.44 -0.01 -0.55 8.24 8.14 2d87A18 VAL 100 HA 0.09 -0.02 0.32 -0.75 4.13 3.77 2d87A18 VAL 100 HB -0.04 0.02 0.11 -0.04 2.12 2.17 2d87A18 VAL 100 HG13 -0.67 -0.03 -0.13 -0.04 0.97 0.10 2d87A18 VAL 100 HG23 0.13 0.04 -0.13 -0.04 0.95 0.94 2d87A18 TYR 101 H 0.01 0.63 -0.09 -0.55 8.29 8.29 2d87A18 TYR 101 HA -0.50 -0.05 0.29 -0.75 4.56 3.54 2d87A18 TYR 101 HB2 -0.20 -0.10 0.06 -0.04 3.06 2.77 2d87A18 TYR 101 HB3 0.01 0.21 0.03 -0.04 2.98 3.19 2d87A18 TYR 101 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.95 2d87A18 TYR 101 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 2d87A18 THR 102 H 0.14 0.35 -0.50 -0.55 8.28 7.73 2d87A18 THR 102 HA -0.00 -0.02 0.38 -0.75 4.39 3.99 2d87A18 THR 102 HB 0.05 0.04 0.19 -0.04 4.32 4.57 2d87A18 THR 102 HG23 0.02 -0.03 0.00 -0.04 1.22 1.18 2d87A18 TYR 103 H 0.13 0.37 -0.03 -0.55 8.29 8.22 2d87A18 TYR 103 HA 0.04 0.04 0.43 -0.75 4.56 4.32 2d87A18 TYR 103 HB2 0.09 -0.08 0.14 -0.04 3.06 3.17 2d87A18 TYR 103 HB3 0.15 0.04 0.17 -0.04 2.98 3.30 2d87A18 TYR 103 HD2 0.17 -0.05 -0.08 -0.04 7.15 7.15 2d87A18 TYR 103 HE2 0.05 0.05 -0.10 -0.04 6.85 6.81 2d87A18 ILE 104 H 0.10 0.42 -0.05 -0.55 8.25 8.17 2d87A18 ILE 104 HA 0.24 0.01 0.30 -0.75 4.18 3.98 2d87A18 ILE 104 HB -0.30 0.10 0.07 -0.04 1.89 1.71 2d87A18 ILE 104 HG12 -0.19 0.07 -0.04 -0.04 1.49 1.29 2d87A18 ILE 104 HG13 -0.45 -0.08 -0.13 -0.04 1.21 0.51 2d87A18 ILE 104 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.84 2d87A18 ILE 104 HD13 0.10 0.00 -0.06 -0.04 0.88 0.89 2d87A18 GLN 105 H -0.33 0.56 -0.32 -0.55 8.47 7.84 2d87A18 GLN 105 HA -0.23 -0.03 0.43 -0.75 4.36 3.78 2d87A18 GLN 105 HB2 -0.67 -0.07 0.08 -0.04 2.15 1.44 2d87A18 GLN 105 HB3 -0.32 0.17 0.17 -0.04 2.02 1.99 2d87A18 GLN 105 HG2 -0.12 -0.03 -0.03 -0.04 2.40 2.18 2d87A18 GLN 105 HG3 -0.10 0.04 -0.22 -0.04 2.39 2.07 2d87A18 GLN 105 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 2d87A18 GLN 105 HE22 -0.07 -0.06 -0.01 -0.04 7.69 7.51 2d87A18 GLU 106 H -0.12 0.62 0.08 -0.55 8.60 8.63 2d87A18 GLU 106 HA -0.06 -0.01 0.41 -0.75 4.29 3.87 2d87A18 GLU 106 HB2 -0.07 0.02 0.16 -0.04 2.09 2.16 2d87A18 GLU 106 HB3 -0.18 -0.02 0.25 -0.04 1.99 2.00 2d87A18 GLU 106 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 2d87A18 GLU 106 HG3 -0.05 0.02 -0.13 -0.04 2.34 2.13 2d87A18 PHE 107 H -0.12 0.69 0.01 -0.55 8.34 8.37 2d87A18 PHE 107 HA -0.14 0.04 0.37 -0.75 4.62 4.14 2d87A18 PHE 107 HB2 -0.50 -0.02 0.03 -0.04 3.15 2.61 2d87A18 PHE 107 HB3 0.02 0.03 0.04 -0.04 3.06 3.10 2d87A18 PHE 107 HD2 0.18 0.00 -0.05 -0.04 7.28 7.37 2d87A18 PHE 107 HE2 0.45 0.03 -0.05 -0.04 7.38 7.76 2d87A18 PHE 107 HZ 0.60 0.02 -0.00 -0.04 7.32 7.90 2d87A18 TYR 108 H 0.09 0.57 -0.11 -0.55 8.29 8.29 2d87A18 TYR 108 HA -0.35 -0.05 0.36 -0.75 4.56 3.77 2d87A18 TYR 108 HB2 -0.46 0.03 0.15 -0.04 3.06 2.73 2d87A18 TYR 108 HB3 -0.28 0.15 0.20 -0.04 2.98 3.01 2d87A18 TYR 108 HD2 -0.69 0.04 -0.06 -0.04 7.15 6.41 2d87A18 TYR 108 HE2 -0.40 -0.00 -0.07 -0.04 6.85 6.34 2d87A18 ARG 109 H -0.05 0.57 -0.26 -0.55 8.46 8.17 2d87A18 ARG 109 HA -0.25 -0.07 0.35 -0.75 4.34 3.63 2d87A18 ARG 109 HB2 -0.05 0.03 0.14 -0.04 1.90 1.99 2d87A18 ARG 109 HB3 -0.08 0.17 0.12 -0.04 1.80 1.96 2d87A18 ARG 109 HG2 -0.08 0.01 -0.07 -0.04 1.67 1.50 2d87A18 ARG 109 HG3 -0.09 -0.06 0.06 -0.04 1.67 1.55 2d87A18 ARG 109 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.09 2d87A18 ARG 109 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2d87A18 CYS 110 H -0.20 0.47 -0.21 -0.55 8.50 8.01 2d87A18 CYS 110 HA -0.13 0.02 0.48 -0.75 4.58 4.20 2d87A18 CYS 110 HB2 -0.29 0.12 0.25 -0.04 2.97 3.00 2d87A18 CYS 110 HB3 -0.12 0.00 0.04 -0.04 2.97 2.85 2d87A18 LEU 111 H -0.48 0.52 0.03 -0.55 8.37 7.89 2d87A18 LEU 111 HA -0.27 0.04 0.41 -0.75 4.35 3.77 2d87A18 LEU 111 HB2 -0.47 0.05 0.19 -0.04 1.64 1.36 2d87A18 LEU 111 HB3 -0.40 -0.08 0.04 -0.04 1.64 1.16 2d87A18 LEU 111 HG -0.89 0.17 -0.08 -0.04 1.64 0.80 2d87A18 LEU 111 HD13 -0.55 -0.01 -0.06 -0.04 0.93 0.27 2d87A18 LEU 111 HD23 -0.66 -0.00 -0.02 -0.04 0.89 0.17 2d87A18 VAL 112 H -0.54 0.62 0.01 -0.55 8.24 7.78 2d87A18 VAL 112 HA -0.27 0.05 0.39 -0.75 4.13 3.55 2d87A18 VAL 112 HB -0.37 0.14 0.06 -0.04 2.12 1.90 2d87A18 VAL 112 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.62 2d87A18 VAL 112 HG23 -1.00 0.05 -0.01 -0.04 0.95 -0.06 2d87A18 GLN 113 H -0.21 0.33 -0.52 -0.55 8.47 7.52 2d87A18 GLN 113 HA -0.09 0.00 0.52 -0.75 4.36 4.04 2d87A18 GLN 113 HB2 -0.10 0.18 0.20 -0.04 2.15 2.39 2d87A18 GLN 113 HB3 -0.07 -0.08 0.06 -0.04 2.02 1.89 2d87A18 GLN 113 HG2 -0.08 -0.10 0.03 -0.04 2.40 2.21 2d87A18 GLN 113 HG3 -0.13 0.14 0.11 -0.04 2.39 2.46 2d87A18 GLN 113 HE21 -0.05 -0.05 0.00 -0.04 6.97 6.83 2d87A18 GLN 113 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 2d87A18 LYS 114 H -0.12 0.58 0.16 -0.55 8.42 8.48 2d87A18 LYS 114 HA -0.03 -0.01 0.42 -0.75 4.32 3.94 2d87A18 LYS 114 HB2 -0.09 -0.02 0.24 -0.04 1.87 1.96 2d87A18 LYS 114 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 2d87A18 LYS 114 HG2 -0.04 0.09 0.04 -0.04 1.46 1.51 2d87A18 LYS 114 HG3 0.04 -0.10 -0.06 -0.04 1.46 1.30 2d87A18 LYS 114 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 2d87A18 LYS 114 HD3 0.02 0.07 0.01 -0.04 1.68 1.74 2d87A18 LYS 114 HE2 0.06 -0.01 -0.14 -0.04 2.99 2.86 2d87A18 LYS 114 HE3 0.12 -0.03 -0.05 -0.04 2.99 2.99 2d87A18 GLY 115 H -0.10 0.47 -0.25 -0.55 8.43 8.00 2d87A18 GLY 115 HA2 -0.06 0.07 0.18 -0.51 4.01 3.68 2d87A18 GLY 115 HA3 -0.04 0.16 0.87 -0.51 4.01 4.49 2d87A18 LEU 116 H -0.12 0.16 -0.01 -0.55 8.37 7.85 2d87A18 LEU 116 HA -0.07 0.23 0.80 -0.75 4.35 4.55 2d87A18 LEU 116 HB2 -0.23 -0.11 0.04 -0.04 1.64 1.30 2d87A18 LEU 116 HB3 -0.17 0.02 -0.03 -0.04 1.64 1.41 2d87A18 LEU 116 HG -0.12 0.01 -0.25 -0.04 1.64 1.24 2d87A18 LEU 116 HD13 -0.45 -0.01 -0.05 -0.04 0.93 0.39 2d87A18 LEU 116 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.70 2d87A18 VAL 117 H -0.14 0.03 -0.15 -0.55 8.24 7.43 2d87A18 VAL 117 HA 0.08 0.15 0.79 -0.75 4.13 4.40 2d87A18 VAL 117 HB -0.27 -0.06 0.05 -0.04 2.12 1.80 2d87A18 VAL 117 HG13 0.14 0.01 -0.07 -0.04 0.97 1.01 2d87A18 VAL 117 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.89 2d87A18 LYS 118 H 0.08 0.14 0.10 -0.55 8.42 8.17 2d87A18 LYS 118 HA -0.00 0.11 0.39 -0.75 4.32 4.06 2d87A18 LYS 118 HB2 0.04 0.05 0.06 -0.04 1.87 1.99 2d87A18 LYS 118 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.73 2d87A18 LYS 118 HG2 0.03 0.00 -0.06 -0.04 1.46 1.39 2d87A18 LYS 118 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 2d87A18 LYS 118 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2d87A18 LYS 118 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2d87A18 LYS 118 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2d87A18 LYS 118 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2d87A18 THR 119 H -0.00 0.14 0.12 -0.55 8.28 7.99 2d87A18 THR 119 HA -0.01 0.03 0.38 -0.75 4.39 4.03 2d87A18 THR 119 HB 0.00 -0.01 0.23 -0.04 4.32 4.50 2d87A18 THR 119 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 2d87A18 LYS 120 H 0.05 0.27 0.29 -0.55 8.42 8.47 2d87A18 LYS 120 HA 0.04 0.20 0.83 -0.75 4.32 4.64 2d87A18 LYS 120 HB2 0.08 0.02 -0.19 -0.04 1.87 1.74 2d87A18 LYS 120 HB3 0.10 -0.02 0.12 -0.04 1.79 1.95 2d87A18 LYS 120 HG2 0.06 -0.06 0.13 -0.04 1.46 1.55 2d87A18 LYS 120 HG3 0.06 0.03 0.04 -0.04 1.46 1.55 2d87A18 LYS 120 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 2d87A18 LYS 120 HD3 0.12 0.02 -0.01 -0.04 1.68 1.76 2d87A18 LYS 120 HE2 0.19 -0.00 0.01 -0.04 2.99 3.15 2d87A18 LYS 120 HE3 0.16 0.02 0.03 -0.04 2.99 3.15 2d87A18 LYS 121 H 0.03 0.14 -0.08 -0.55 8.42 7.95 2d87A18 LYS 121 HA 0.02 0.14 0.88 -0.75 4.32 4.60 2d87A18 LYS 121 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 2d87A18 LYS 121 HB3 0.10 0.02 -0.02 -0.04 1.79 1.85 2d87A18 LYS 121 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2d87A18 LYS 121 HG3 0.01 0.05 -0.15 -0.04 1.46 1.34 2d87A18 LYS 121 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.58 2d87A18 LYS 121 HD3 0.01 0.04 -0.15 -0.04 1.68 1.54 2d87A18 LYS 121 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2d87A18 LYS 121 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 2d87A18 SER 122 H 0.00 -0.10 0.19 -0.55 8.46 8.01 2d87A18 SER 122 HA 0.01 0.24 0.88 -0.75 4.49 4.87 2d87A18 SER 122 HB2 0.01 -0.10 0.04 -0.04 3.95 3.85 2d87A18 SER 122 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2d87A18 SER 123 H 0.00 -0.16 0.17 -0.55 8.46 7.93 2d87A18 SER 123 HA 0.01 0.04 0.33 -0.75 4.49 4.11 2d87A18 SER 123 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 2d87A18 SER 123 HB3 0.01 0.16 0.10 -0.04 3.93 4.15 2d87A18 GLY 124 H 0.01 0.15 0.14 -0.55 8.43 8.18 2d87A18 GLY 124 HA2 0.00 0.18 0.62 -0.51 4.01 4.30 2d87A18 GLY 124 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 2d87A18 PRO 125 HA 0.00 0.10 0.43 -0.51 4.44 4.47 2d87A18 PRO 125 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2d87A18 PRO 125 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2d87A18 PRO 125 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2d87A18 PRO 125 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 2d87A18 PRO 125 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2d87A18 PRO 125 HD3 -0.00 0.17 0.18 -0.04 3.65 3.97 2d87A18 SER 126 H 0.00 0.04 -0.11 -0.55 8.46 7.85 2d87A18 SER 126 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 2d87A18 SER 126 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 2d87A18 SER 126 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 2d87A18 SER 127 H 0.01 0.06 0.21 -0.55 8.46 8.19 2d87A18 SER 127 HA 0.01 0.23 0.87 -0.75 4.49 4.85 2d87A18 SER 127 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 2d87A18 SER 127 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 2d87A18 GLY 128 H 0.02 0.15 0.06 -0.55 8.43 8.12 2d87A18 GLY 128 HA2 0.01 0.05 0.16 -0.51 4.01 3.72 2d87A18 GLY 128 HA3 0.01 0.27 0.73 -0.51 4.01 4.52