============================================================================= 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 -7.049 -1.625 -6.611 -99.200 -91.000 TRP6 15 1.020 -5.799 -0.340 -5.078 -99.200 -91.000 TYR 23 0.840 5.395 0.935 -10.357 -99.200 -91.000 HIS 25 0.900 14.843 -4.499 -10.127 -99.200 -91.000 PHE 31 1.000 -2.157 -7.690 1.240 -99.200 -91.000 TRP 35 1.040 3.183 -4.913 1.120 -99.200 -91.000 TRP6 35 1.020 2.098 -3.455 -0.384 -99.200 -91.000 PHE 41 1.000 3.792 -0.348 2.326 -99.200 -91.000 HIS 46 0.900 5.920 7.019 -9.915 -99.200 -91.000 PHE 48 1.000 -2.172 4.143 -5.534 -99.200 -91.000 PHE 49 1.000 -2.075 10.633 -5.032 -99.200 -91.000 PHE 53 1.000 6.497 8.631 -4.873 -99.200 -91.000 TYR 55 0.840 9.368 2.704 -8.686 -99.200 -91.000 PHE 67 1.000 8.661 0.040 4.496 -99.200 -91.000 PHE 71 1.000 4.533 4.640 5.756 -99.200 -91.000 HIS 77 0.900 -0.819 14.447 -3.619 -99.200 -91.000 TRP 97 1.040 -1.143 -11.057 9.460 -99.200 -91.000 TRP6 97 1.020 -3.356 -10.927 10.267 -99.200 -91.000 TYR 101 0.840 -7.202 -5.642 5.849 -99.200 -91.000 TYR 103 0.840 -0.294 3.297 4.559 -99.200 -91.000 PHE 107 1.000 -2.824 6.057 -0.134 -99.200 -91.000 TYR 108 0.840 -10.162 1.268 -2.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d87A4 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2d87A4 GLY 1 HA3 0.01 -0.07 0.18 -0.51 4.01 3.62 2d87A4 SER 2 H 0.01 0.12 0.11 -0.55 8.46 8.15 2d87A4 SER 2 HA 0.01 0.18 0.86 -0.75 4.49 4.79 2d87A4 SER 2 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2d87A4 SER 2 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 2d87A4 SER 3 H 0.02 0.16 0.02 -0.55 8.46 8.11 2d87A4 SER 3 HA 0.01 0.19 0.92 -0.75 4.49 4.86 2d87A4 SER 3 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 2d87A4 SER 3 HB3 0.01 0.07 -0.08 -0.04 3.93 3.89 2d87A4 GLY 4 H 0.01 0.20 -0.03 -0.55 8.43 8.07 2d87A4 GLY 4 HA2 0.01 0.03 0.30 -0.51 4.01 3.85 2d87A4 GLY 4 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 2d87A4 SER 5 H 0.01 0.16 0.17 -0.55 8.46 8.26 2d87A4 SER 5 HA 0.02 0.11 0.79 -0.75 4.49 4.66 2d87A4 SER 5 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2d87A4 SER 5 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.81 2d87A4 SER 6 H 0.02 0.28 0.17 -0.55 8.46 8.39 2d87A4 SER 6 HA 0.01 0.05 0.68 -0.75 4.49 4.48 2d87A4 SER 6 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2d87A4 SER 6 HB3 0.01 0.09 -0.23 -0.04 3.93 3.76 2d87A4 GLY 7 H 0.01 0.17 0.08 -0.55 8.43 8.14 2d87A4 GLY 7 HA2 0.02 0.05 0.44 -0.51 4.01 4.00 2d87A4 GLY 7 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 2d87A4 ILE 8 H 0.04 0.23 0.14 -0.55 8.25 8.11 2d87A4 ILE 8 HA 0.03 0.12 0.45 -0.75 4.18 4.03 2d87A4 ILE 8 HB 0.11 0.00 0.10 -0.04 1.89 2.06 2d87A4 ILE 8 HG12 -0.03 0.10 0.01 -0.04 1.49 1.52 2d87A4 ILE 8 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.13 2d87A4 ILE 8 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 2d87A4 ILE 8 HD13 0.02 -0.01 0.04 -0.04 0.88 0.90 2d87A4 LYS 9 H 0.09 0.09 -0.10 -0.55 8.42 7.93 2d87A4 LYS 9 HA 0.26 0.08 0.31 -0.75 4.32 4.22 2d87A4 LYS 9 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 2d87A4 LYS 9 HB3 0.04 0.03 -0.02 -0.04 1.79 1.81 2d87A4 LYS 9 HG2 0.19 0.03 -0.05 -0.04 1.46 1.59 2d87A4 LYS 9 HG3 0.15 -0.02 0.09 -0.04 1.46 1.64 2d87A4 LYS 9 HD2 -0.18 0.01 -0.00 -0.04 1.69 1.47 2d87A4 LYS 9 HD3 -0.10 0.03 -0.02 -0.04 1.68 1.55 2d87A4 LYS 9 HE2 -0.35 0.03 -0.01 -0.04 2.99 2.62 2d87A4 LYS 9 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2d87A4 GLN 10 H 0.10 0.19 -0.84 -0.55 8.47 7.38 2d87A4 GLN 10 HA 0.18 0.13 0.72 -0.75 4.36 4.62 2d87A4 GLN 10 HB2 0.07 -0.01 0.10 -0.04 2.15 2.27 2d87A4 GLN 10 HB3 0.07 0.09 0.23 -0.04 2.02 2.37 2d87A4 GLN 10 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 2d87A4 GLN 10 HG3 0.05 0.05 0.03 -0.04 2.39 2.49 2d87A4 GLN 10 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 2d87A4 GLN 10 HE22 0.08 -0.02 -0.07 -0.04 7.69 7.64 2d87A4 MET 11 H 0.08 0.35 0.14 -0.55 8.47 8.50 2d87A4 MET 11 HA 0.11 0.04 0.34 -0.75 4.52 4.26 2d87A4 MET 11 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 2d87A4 MET 11 HB3 0.03 0.04 0.14 -0.04 2.03 2.20 2d87A4 MET 11 HG2 -0.05 -0.04 -0.00 -0.04 2.63 2.49 2d87A4 MET 11 HG3 0.01 0.12 0.02 -0.04 2.56 2.67 2d87A4 MET 11 HE3 -0.33 0.00 -0.06 -0.04 2.10 1.66 2d87A4 LEU 12 H 0.15 0.34 -0.80 -0.55 8.37 7.52 2d87A4 LEU 12 HA 0.20 0.06 0.40 -0.75 4.35 4.26 2d87A4 LEU 12 HB2 0.19 0.06 -0.02 -0.04 1.64 1.83 2d87A4 LEU 12 HB3 0.15 -0.04 -0.08 -0.04 1.64 1.62 2d87A4 LEU 12 HG -0.05 0.08 -0.06 -0.04 1.64 1.56 2d87A4 LEU 12 HD13 -0.19 -0.04 -0.14 -0.04 0.93 0.53 2d87A4 LEU 12 HD23 -0.23 -0.00 -0.09 -0.04 0.89 0.53 2d87A4 LEU 13 H 0.47 0.34 -0.03 -0.55 8.37 8.60 2d87A4 LEU 13 HA 0.48 -0.02 0.35 -0.75 4.35 4.41 2d87A4 LEU 13 HB2 0.33 0.04 0.19 -0.04 1.64 2.15 2d87A4 LEU 13 HB3 0.15 0.03 0.11 -0.04 1.64 1.88 2d87A4 LEU 13 HG -0.06 0.09 -0.09 -0.04 1.64 1.53 2d87A4 LEU 13 HD13 -0.81 -0.08 -0.33 -0.04 0.93 -0.33 2d87A4 LEU 13 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 2d87A4 ASP 14 H 0.21 0.46 -0.20 -0.55 8.40 8.32 2d87A4 ASP 14 HA 0.09 0.05 0.37 -0.75 4.63 4.40 2d87A4 ASP 14 HB2 0.11 -0.02 0.01 -0.04 2.71 2.76 2d87A4 ASP 14 HB3 0.16 0.06 0.03 -0.04 2.70 2.91 2d87A4 TRP 15 H 0.38 0.46 -0.26 -0.55 7.97 8.00 2d87A4 TRP 15 HA 0.10 0.02 0.45 -0.75 4.62 4.44 2d87A4 TRP 15 HB2 0.08 0.00 0.12 -0.04 3.23 3.40 2d87A4 TRP 15 HB3 0.12 0.07 0.20 -0.04 3.23 3.58 2d87A4 TRP 15 HD1 0.12 -0.02 -0.00 -0.04 7.22 7.28 2d87A4 TRP 15 HE1 0.16 0.02 -0.05 -0.04 10.20 10.29 2d87A4 TRP 15 HE3 0.23 0.05 -0.08 -0.04 7.59 7.75 2d87A4 TRP 15 HZ2 0.04 0.02 -0.06 -0.04 7.44 7.41 2d87A4 TRP 15 HZ3 0.36 -0.05 -0.05 -0.04 7.13 7.35 2d87A4 TRP 15 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 2d87A4 CYS 16 H 0.48 0.72 -0.07 -0.55 8.50 9.08 2d87A4 CYS 16 HA -0.08 0.02 0.32 -0.75 4.58 4.08 2d87A4 CYS 16 HB2 0.34 0.16 0.15 -0.04 2.97 3.58 2d87A4 CYS 16 HB3 0.27 -0.08 -0.05 -0.04 2.97 3.07 2d87A4 ARG 17 H 0.04 0.43 -0.41 -0.55 8.46 7.96 2d87A4 ARG 17 HA -0.09 0.00 0.29 -0.75 4.34 3.79 2d87A4 ARG 17 HB2 -0.01 0.21 0.13 -0.04 1.90 2.19 2d87A4 ARG 17 HB3 -0.05 -0.04 -0.07 -0.04 1.80 1.59 2d87A4 ARG 17 HG2 -0.08 -0.11 0.00 -0.04 1.67 1.45 2d87A4 ARG 17 HG3 -0.06 0.00 0.06 -0.04 1.67 1.63 2d87A4 ARG 17 HD2 -0.05 0.08 -0.01 -0.04 3.22 3.21 2d87A4 ARG 17 HD3 0.01 0.05 0.00 -0.04 3.22 3.24 2d87A4 ALA 18 H -0.08 0.39 -0.09 -0.55 8.40 8.07 2d87A4 ALA 18 HA -0.08 -0.03 0.34 -0.75 4.34 3.81 2d87A4 ALA 18 HB3 -0.10 0.03 0.12 -0.04 1.41 1.41 2d87A4 LYS 19 H -0.35 0.31 -0.63 -0.55 8.42 7.20 2d87A4 LYS 19 HA -0.16 0.13 0.75 -0.75 4.32 4.28 2d87A4 LYS 19 HB2 -0.43 0.05 0.06 -0.04 1.87 1.51 2d87A4 LYS 19 HB3 -0.19 0.02 0.09 -0.04 1.79 1.67 2d87A4 LYS 19 HG2 -0.93 0.01 -0.11 -0.04 1.46 0.39 2d87A4 LYS 19 HG3 -1.42 -0.08 -0.06 -0.04 1.46 -0.14 2d87A4 LYS 19 HD2 0.28 -0.01 -0.05 -0.04 1.69 1.87 2d87A4 LYS 19 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.61 2d87A4 LYS 19 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.83 2d87A4 LYS 19 HE3 0.23 -0.06 -0.07 -0.04 2.99 3.05 2d87A4 THR 20 H -0.15 0.32 -0.05 -0.55 8.28 7.86 2d87A4 THR 20 HA 0.06 0.17 0.73 -0.75 4.39 4.60 2d87A4 THR 20 HB -0.14 -0.07 0.05 -0.04 4.32 4.11 2d87A4 THR 20 HG23 -0.21 -0.06 0.01 -0.04 1.22 0.91 2d87A4 ARG 21 H -0.04 0.24 -0.43 -0.55 8.46 7.68 2d87A4 ARG 21 HA -0.05 0.03 0.78 -0.75 4.34 4.34 2d87A4 ARG 21 HB2 -0.07 -0.09 -0.05 -0.04 1.90 1.64 2d87A4 ARG 21 HB3 -0.07 0.03 -0.13 -0.04 1.80 1.59 2d87A4 ARG 21 HG2 -0.09 0.28 -0.04 -0.04 1.67 1.78 2d87A4 ARG 21 HG3 -0.11 -0.07 0.01 -0.04 1.67 1.47 2d87A4 ARG 21 HD2 -0.06 -0.09 -0.05 -0.04 3.22 2.98 2d87A4 ARG 21 HD3 -0.06 -0.08 0.01 -0.04 3.22 3.05 2d87A4 GLY 22 H -0.08 0.18 0.03 -0.55 8.43 8.01 2d87A4 GLY 22 HA2 -0.13 -0.02 0.30 -0.51 4.01 3.65 2d87A4 GLY 22 HA3 -0.24 0.23 0.76 -0.51 4.01 4.25 2d87A4 TYR 23 H -0.16 0.20 -0.68 -0.55 8.29 7.10 2d87A4 TYR 23 HA -0.16 -0.03 0.29 -0.75 4.56 3.91 2d87A4 TYR 23 HB2 -0.18 0.03 -0.07 -0.04 3.06 2.81 2d87A4 TYR 23 HB3 -0.17 0.03 -0.14 -0.04 2.98 2.66 2d87A4 TYR 23 HD2 -0.78 -0.04 -0.23 -0.04 7.15 6.06 2d87A4 TYR 23 HE2 -0.41 0.14 0.00 -0.04 6.85 6.54 2d87A4 GLU 24 H -0.03 0.08 0.20 -0.55 8.60 8.30 2d87A4 GLU 24 HA -0.19 0.03 0.43 -0.75 4.29 3.81 2d87A4 GLU 24 HB2 -0.20 0.06 0.16 -0.04 2.09 2.07 2d87A4 GLU 24 HB3 -0.32 -0.01 0.06 -0.04 1.99 1.68 2d87A4 GLU 24 HG2 -0.50 0.01 0.01 -0.04 2.34 1.81 2d87A4 GLU 24 HG3 -1.77 -0.01 -0.06 -0.04 2.34 0.47 2d87A4 HIS 25 H -0.22 0.12 0.18 -0.55 8.41 7.94 2d87A4 HIS 25 HA -0.00 -0.01 0.32 -0.75 4.63 4.18 2d87A4 HIS 25 HB2 0.03 0.18 0.21 -0.04 3.26 3.64 2d87A4 HIS 25 HB3 0.00 -0.05 0.15 -0.04 3.20 3.26 2d87A4 HIS 25 HD2 0.03 0.07 -0.15 -0.04 6.97 6.87 2d87A4 HIS 25 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2d87A4 VAL 26 H -0.01 0.20 -0.04 -0.55 8.24 7.83 2d87A4 VAL 26 HA -0.06 0.05 0.71 -0.75 4.13 4.07 2d87A4 VAL 26 HB -0.00 0.29 -0.11 -0.04 2.12 2.25 2d87A4 VAL 26 HG13 -0.19 -0.05 -0.08 -0.04 0.97 0.61 2d87A4 VAL 26 HG23 0.05 -0.02 -0.54 -0.04 0.95 0.40 2d87A4 ASP 27 H -0.19 0.15 -0.00 -0.55 8.40 7.81 2d87A4 ASP 27 HA -0.14 0.12 0.47 -0.75 4.63 4.32 2d87A4 ASP 27 HB2 -0.09 -0.05 -0.12 -0.04 2.71 2.41 2d87A4 ASP 27 HB3 -0.10 -0.04 -0.03 -0.04 2.70 2.49 2d87A4 ILE 28 H -0.23 0.27 0.01 -0.55 8.25 7.75 2d87A4 ILE 28 HA -0.52 0.03 0.65 -0.75 4.18 3.59 2d87A4 ILE 28 HB -0.22 0.08 0.12 -0.04 1.89 1.82 2d87A4 ILE 28 HG12 -1.33 -0.06 -0.12 -0.04 1.49 -0.06 2d87A4 ILE 28 HG13 -0.50 -0.01 -0.08 -0.04 1.21 0.58 2d87A4 ILE 28 HG23 -0.22 -0.00 -0.17 -0.04 0.93 0.50 2d87A4 ILE 28 HD13 -0.30 0.02 -0.17 -0.04 0.88 0.38 2d87A4 GLN 29 H -0.22 0.27 0.19 -0.55 8.47 8.15 2d87A4 GLN 29 HA -0.12 0.20 0.64 -0.75 4.36 4.32 2d87A4 GLN 29 HB2 -0.10 -0.00 0.13 -0.04 2.15 2.13 2d87A4 GLN 29 HB3 -0.07 -0.01 -0.04 -0.04 2.02 1.85 2d87A4 GLN 29 HG2 -0.07 0.03 -0.02 -0.04 2.40 2.31 2d87A4 GLN 29 HG3 -0.09 -0.01 -0.16 -0.04 2.39 2.09 2d87A4 GLN 29 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 2d87A4 GLN 29 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2d87A4 ASN 30 H -0.17 0.09 0.17 -0.55 8.53 8.08 2d87A4 ASN 30 HA -0.31 0.27 0.64 -0.75 4.76 4.60 2d87A4 ASN 30 HB2 0.04 -0.12 0.06 -0.04 2.88 2.82 2d87A4 ASN 30 HB3 -0.04 0.21 0.01 -0.04 2.79 2.92 2d87A4 ASN 30 HD21 -0.01 0.07 -0.08 -0.04 7.03 6.97 2d87A4 ASN 30 HD22 -0.02 0.12 -0.13 -0.04 7.74 7.67 2d87A4 PHE 31 H 0.11 0.25 0.07 -0.55 8.34 8.22 2d87A4 PHE 31 HA 0.68 0.18 0.77 -0.75 4.62 5.49 2d87A4 PHE 31 HB2 0.33 -0.00 0.18 -0.04 3.15 3.62 2d87A4 PHE 31 HB3 0.26 -0.03 0.15 -0.04 3.06 3.40 2d87A4 PHE 31 HD2 0.35 -0.01 -0.04 -0.04 7.28 7.54 2d87A4 PHE 31 HE2 0.38 0.19 -0.03 -0.04 7.38 7.88 2d87A4 PHE 31 HZ 0.27 -0.02 -0.18 -0.04 7.32 7.35 2d87A4 SER 32 H 0.29 0.05 -0.51 -0.55 8.46 7.75 2d87A4 SER 32 HA 0.35 0.33 1.00 -0.75 4.49 5.41 2d87A4 SER 32 HB2 0.24 -0.05 -0.05 -0.04 3.95 4.05 2d87A4 SER 32 HB3 0.18 -0.07 0.11 -0.04 3.93 4.11 2d87A4 SER 33 H 0.16 0.11 0.06 -0.55 8.46 8.24 2d87A4 SER 33 HA 0.19 0.26 0.96 -0.75 4.49 5.15 2d87A4 SER 33 HB2 0.09 0.12 0.20 -0.04 3.95 4.32 2d87A4 SER 33 HB3 0.11 0.04 -0.03 -0.04 3.93 4.01 2d87A4 SER 34 H 0.26 0.01 -0.14 -0.55 8.46 8.04 2d87A4 SER 34 HA -0.07 0.30 0.90 -0.75 4.49 4.87 2d87A4 SER 34 HB2 -0.08 -0.15 0.23 -0.04 3.95 3.90 2d87A4 SER 34 HB3 -0.47 0.10 0.16 -0.04 3.93 3.67 2d87A4 TRP 35 H 0.50 -0.01 0.02 -0.55 7.97 7.93 2d87A4 TRP 35 HA -0.09 0.13 0.73 -0.75 4.62 4.64 2d87A4 TRP 35 HB2 0.20 0.06 -0.06 -0.04 3.23 3.38 2d87A4 TRP 35 HB3 -0.61 0.01 0.02 -0.04 3.23 2.61 2d87A4 TRP 35 HD1 0.09 -0.17 0.00 -0.04 7.22 7.11 2d87A4 TRP 35 HE1 0.17 0.03 -0.06 -0.04 10.20 10.29 2d87A4 TRP 35 HE3 -1.54 -0.08 -0.15 -0.04 7.59 5.78 2d87A4 TRP 35 HZ2 0.36 0.02 -0.13 -0.04 7.44 7.64 2d87A4 TRP 35 HZ3 -0.23 0.12 -0.15 -0.04 7.13 6.83 2d87A4 TRP 35 HH2 0.11 0.08 -0.09 -0.04 7.19 7.25 2d87A4 SER 36 H 0.40 -0.07 -0.13 -0.55 8.46 8.11 2d87A4 SER 36 HA 0.51 0.06 0.27 -0.75 4.49 4.57 2d87A4 SER 36 HB2 0.17 0.28 0.08 -0.04 3.95 4.44 2d87A4 SER 36 HB3 0.23 -0.04 0.25 -0.04 3.93 4.33 2d87A4 ASP 37 H 0.18 -0.05 -0.79 -0.55 8.40 7.20 2d87A4 ASP 37 HA 0.14 0.08 0.35 -0.75 4.63 4.45 2d87A4 ASP 37 HB2 0.05 -0.05 0.03 -0.04 2.71 2.70 2d87A4 ASP 37 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 2d87A4 GLY 38 H 0.08 0.04 -0.10 -0.55 8.43 7.91 2d87A4 GLY 38 HA2 -0.41 0.02 0.25 -0.51 4.01 3.36 2d87A4 GLY 38 HA3 0.07 0.30 0.82 -0.51 4.01 4.69 2d87A4 MET 39 H 0.01 0.30 -0.04 -0.55 8.47 8.20 2d87A4 MET 39 HA 0.01 0.05 0.29 -0.75 4.52 4.12 2d87A4 MET 39 HB2 0.02 0.02 0.06 -0.04 2.15 2.22 2d87A4 MET 39 HB3 0.10 0.06 -0.07 -0.04 2.03 2.07 2d87A4 MET 39 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 2d87A4 MET 39 HG3 0.02 0.06 -0.02 -0.04 2.56 2.58 2d87A4 MET 39 HE3 -0.11 0.02 -0.17 -0.04 2.10 1.80 2d87A4 ALA 40 H -0.06 0.05 -0.33 -0.55 8.40 7.52 2d87A4 ALA 40 HA -0.25 0.05 0.28 -0.75 4.34 3.66 2d87A4 ALA 40 HB3 -0.43 -0.01 0.07 -0.04 1.41 1.00 2d87A4 PHE 41 H 0.11 0.18 -0.13 -0.55 8.34 7.95 2d87A4 PHE 41 HA 0.45 -0.01 0.33 -0.75 4.62 4.63 2d87A4 PHE 41 HB2 -0.37 0.16 0.11 -0.04 3.15 3.01 2d87A4 PHE 41 HB3 -0.26 0.03 -0.05 -0.04 3.06 2.75 2d87A4 PHE 41 HD2 -0.31 0.10 -0.03 -0.04 7.28 7.00 2d87A4 PHE 41 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 2d87A4 PHE 41 HZ -0.38 -0.07 -0.05 -0.04 7.32 6.77 2d87A4 CYS 42 H 0.08 0.28 -0.13 -0.55 8.50 8.17 2d87A4 CYS 42 HA 0.22 -0.02 0.34 -0.75 4.58 4.38 2d87A4 CYS 42 HB2 0.13 0.08 0.17 -0.04 2.97 3.31 2d87A4 CYS 42 HB3 0.30 -0.02 -0.04 -0.04 2.97 3.17 2d87A4 ALA 43 H 0.02 0.69 -0.09 -0.55 8.40 8.47 2d87A4 ALA 43 HA -1.00 -0.05 0.31 -0.75 4.34 2.84 2d87A4 ALA 43 HB3 -0.96 0.01 0.00 -0.04 1.41 0.43 2d87A4 LEU 44 H -0.15 0.50 -0.12 -0.55 8.37 8.06 2d87A4 LEU 44 HA -0.24 0.05 0.23 -0.75 4.35 3.63 2d87A4 LEU 44 HB2 0.18 -0.07 0.06 -0.04 1.64 1.78 2d87A4 LEU 44 HB3 0.30 0.15 0.15 -0.04 1.64 2.21 2d87A4 LEU 44 HG 0.55 0.03 -0.22 -0.04 1.64 1.97 2d87A4 LEU 44 HD13 0.30 -0.01 0.00 -0.04 0.93 1.18 2d87A4 LEU 44 HD23 0.64 -0.04 -0.07 -0.04 0.89 1.38 2d87A4 VAL 45 H 0.07 0.55 -0.24 -0.55 8.24 8.07 2d87A4 VAL 45 HA 0.21 -0.02 0.49 -0.75 4.13 4.05 2d87A4 VAL 45 HB 0.38 0.07 0.20 -0.04 2.12 2.73 2d87A4 VAL 45 HG13 0.46 -0.02 -0.08 -0.04 0.97 1.28 2d87A4 VAL 45 HG23 0.16 0.06 -0.01 -0.04 0.95 1.12 2d87A4 HIS 46 H 0.39 0.69 0.13 -0.55 8.41 9.07 2d87A4 HIS 46 HA 0.15 0.12 0.18 -0.75 4.63 4.33 2d87A4 HIS 46 HB2 -0.22 -0.05 0.03 -0.04 3.26 2.98 2d87A4 HIS 46 HB3 -0.22 0.08 0.05 -0.04 3.20 3.07 2d87A4 HIS 46 HD2 0.11 0.03 -0.06 -0.04 6.97 7.00 2d87A4 HIS 46 HE1 -0.07 0.03 0.13 -0.04 7.75 7.79 2d87A4 ASN 47 H -0.23 0.48 -0.58 -0.55 8.53 7.65 2d87A4 ASN 47 HA -0.15 -0.08 0.33 -0.75 4.76 4.11 2d87A4 ASN 47 HB2 -0.21 0.15 0.14 -0.04 2.88 2.92 2d87A4 ASN 47 HB3 -0.65 -0.00 0.09 -0.04 2.79 2.19 2d87A4 ASN 47 HD21 -0.08 -0.10 0.11 -0.04 7.03 6.91 2d87A4 ASN 47 HD22 -0.01 -0.10 0.10 -0.04 7.74 7.69 2d87A4 PHE 48 H -0.74 0.47 -0.06 -0.55 8.34 7.46 2d87A4 PHE 48 HA -0.21 0.01 0.50 -0.75 4.62 4.17 2d87A4 PHE 48 HB2 -0.15 -0.06 0.11 -0.04 3.15 3.00 2d87A4 PHE 48 HB3 -0.48 -0.10 0.05 -0.04 3.06 2.49 2d87A4 PHE 48 HD2 0.34 -0.06 0.01 -0.04 7.28 7.54 2d87A4 PHE 48 HE2 0.24 -0.13 -0.10 -0.04 7.38 7.35 2d87A4 PHE 48 HZ 0.26 -0.16 -0.05 -0.04 7.32 7.33 2d87A4 PHE 49 H 0.36 0.36 -0.15 -0.55 8.34 8.35 2d87A4 PHE 49 HA 0.14 0.19 0.94 -0.75 4.62 5.14 2d87A4 PHE 49 HB2 0.46 -0.03 0.09 -0.04 3.15 3.63 2d87A4 PHE 49 HB3 0.33 -0.09 0.04 -0.04 3.06 3.30 2d87A4 PHE 49 HD2 0.16 0.01 -0.05 -0.04 7.28 7.36 2d87A4 PHE 49 HE2 0.12 0.00 -0.07 -0.04 7.38 7.39 2d87A4 PHE 49 HZ 0.00 0.00 -0.10 -0.04 7.32 7.18 2d87A4 PRO 50 HA -0.45 0.12 0.50 -0.51 4.44 4.10 2d87A4 PRO 50 HB2 -0.09 -0.08 -0.03 -0.04 2.28 2.04 2d87A4 PRO 50 HB3 -0.42 0.11 0.07 -0.04 2.02 1.74 2d87A4 PRO 50 HG2 0.01 -0.15 0.13 -0.04 2.03 1.97 2d87A4 PRO 50 HG3 -0.08 0.09 0.08 -0.04 2.03 2.08 2d87A4 PRO 50 HD2 0.06 0.03 0.24 -0.04 3.68 3.97 2d87A4 PRO 50 HD3 -0.07 0.47 -0.24 -0.04 3.65 3.76 2d87A4 GLU 51 H 0.13 0.21 -0.02 -0.55 8.60 8.37 2d87A4 GLU 51 HA 0.13 0.06 0.35 -0.75 4.29 4.07 2d87A4 GLU 51 HB2 0.12 0.01 0.01 -0.04 2.09 2.18 2d87A4 GLU 51 HB3 0.10 0.00 0.07 -0.04 1.99 2.11 2d87A4 GLU 51 HG2 0.15 0.04 0.04 -0.04 2.34 2.52 2d87A4 GLU 51 HG3 0.24 0.01 -0.15 -0.04 2.34 2.40 2d87A4 ALA 52 H 0.36 0.05 -0.60 -0.55 8.40 7.66 2d87A4 ALA 52 HA 0.27 0.01 0.28 -0.75 4.34 4.15 2d87A4 ALA 52 HB3 0.48 0.08 0.00 -0.04 1.41 1.94 2d87A4 PHE 53 H 0.43 0.37 -0.55 -0.55 8.34 8.04 2d87A4 PHE 53 HA 0.09 0.01 0.40 -0.75 4.62 4.37 2d87A4 PHE 53 HB2 0.06 -0.06 -0.02 -0.04 3.15 3.08 2d87A4 PHE 53 HB3 0.08 0.16 -0.21 -0.04 3.06 3.05 2d87A4 PHE 53 HD2 0.13 -0.04 -0.21 -0.04 7.28 7.11 2d87A4 PHE 53 HE2 0.17 0.00 -0.15 -0.04 7.38 7.36 2d87A4 PHE 53 HZ 0.14 0.02 0.04 -0.04 7.32 7.48 2d87A4 ASP 54 H 0.08 0.11 0.08 -0.55 8.40 8.13 2d87A4 ASP 54 HA -0.07 0.13 0.54 -0.75 4.63 4.48 2d87A4 ASP 54 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.78 2d87A4 ASP 54 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.57 2d87A4 TYR 55 H -0.68 0.23 0.23 -0.55 8.29 7.52 2d87A4 TYR 55 HA -0.49 0.11 0.40 -0.75 4.56 3.82 2d87A4 TYR 55 HB2 -1.41 0.12 0.07 -0.04 3.06 1.80 2d87A4 TYR 55 HB3 -0.74 -0.07 0.17 -0.04 2.98 2.30 2d87A4 TYR 55 HD2 -0.14 -0.03 -0.17 -0.04 7.15 6.78 2d87A4 TYR 55 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 2d87A4 GLY 56 H 0.01 0.11 0.04 -0.55 8.43 8.04 2d87A4 GLY 56 HA2 -0.08 0.07 0.29 -0.51 4.01 3.78 2d87A4 GLY 56 HA3 -0.00 0.01 0.26 -0.51 4.01 3.77 2d87A4 GLN 57 H -0.10 -0.08 -0.82 -0.55 8.47 6.92 2d87A4 GLN 57 HA -0.04 -0.00 0.33 -0.75 4.36 3.89 2d87A4 GLN 57 HB2 -0.05 0.24 0.00 -0.04 2.15 2.30 2d87A4 GLN 57 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 2d87A4 GLN 57 HG2 -0.02 -0.09 -0.03 -0.04 2.40 2.21 2d87A4 GLN 57 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2d87A4 GLN 57 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 2d87A4 GLN 57 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 2d87A4 LEU 58 H -0.19 0.45 -0.18 -0.55 8.37 7.91 2d87A4 LEU 58 HA -0.06 -0.07 0.36 -0.75 4.35 3.83 2d87A4 LEU 58 HB2 -0.35 0.10 0.00 -0.04 1.64 1.35 2d87A4 LEU 58 HB3 -0.11 -0.15 0.08 -0.04 1.64 1.43 2d87A4 LEU 58 HG -0.06 0.20 0.12 -0.04 1.64 1.85 2d87A4 LEU 58 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.88 2d87A4 LEU 58 HD23 0.08 -0.04 -0.07 -0.04 0.89 0.82 2d87A4 SER 59 H -0.07 0.08 0.17 -0.55 8.46 8.10 2d87A4 SER 59 HA -0.08 0.30 0.83 -0.75 4.49 4.78 2d87A4 SER 59 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.83 2d87A4 SER 59 HB3 -0.04 -0.15 0.05 -0.04 3.93 3.75 2d87A4 PRO 60 HA -0.02 0.08 0.44 -0.51 4.44 4.43 2d87A4 PRO 60 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 2d87A4 PRO 60 HB3 -0.05 0.08 0.10 -0.04 2.02 2.10 2d87A4 PRO 60 HG2 -0.07 -0.04 0.13 -0.04 2.03 2.00 2d87A4 PRO 60 HG3 -0.14 0.10 0.08 -0.04 2.03 2.03 2d87A4 PRO 60 HD2 -0.06 0.11 0.25 -0.04 3.68 3.94 2d87A4 PRO 60 HD3 -0.06 0.25 0.17 -0.04 3.65 3.96 2d87A4 GLN 61 H -0.03 0.15 -0.04 -0.55 8.47 8.01 2d87A4 GLN 61 HA -0.00 0.09 0.31 -0.75 4.36 4.01 2d87A4 GLN 61 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 2d87A4 GLN 61 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 2d87A4 GLN 61 HG2 -0.02 0.02 0.03 -0.04 2.40 2.40 2d87A4 GLN 61 HG3 -0.01 0.03 0.06 -0.04 2.39 2.43 2d87A4 GLN 61 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 2d87A4 GLN 61 HE22 -0.05 0.02 0.03 -0.04 7.69 7.66 2d87A4 ASN 62 H -0.00 0.09 -0.94 -0.55 8.53 7.13 2d87A4 ASN 62 HA 0.02 -0.01 0.56 -0.75 4.76 4.58 2d87A4 ASN 62 HB2 0.00 0.32 0.14 -0.04 2.88 3.30 2d87A4 ASN 62 HB3 0.03 -0.29 0.01 -0.04 2.79 2.50 2d87A4 ASN 62 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 2d87A4 ASN 62 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 2d87A4 ARG 63 H 0.05 0.17 0.29 -0.55 8.46 8.41 2d87A4 ARG 63 HA 0.15 0.41 0.70 -0.75 4.34 4.85 2d87A4 ARG 63 HB2 0.05 -0.14 0.16 -0.04 1.90 1.92 2d87A4 ARG 63 HB3 0.08 0.10 0.10 -0.04 1.80 2.04 2d87A4 ARG 63 HG2 0.07 0.10 0.06 -0.04 1.67 1.86 2d87A4 ARG 63 HG3 0.05 0.12 0.07 -0.04 1.67 1.86 2d87A4 ARG 63 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 2d87A4 ARG 63 HD3 0.03 -0.08 0.08 -0.04 3.22 3.20 2d87A4 ARG 64 H 0.06 0.03 0.06 -0.55 8.46 8.06 2d87A4 ARG 64 HA 0.09 0.18 0.61 -0.75 4.34 4.48 2d87A4 ARG 64 HB2 0.04 -0.10 0.20 -0.04 1.90 2.00 2d87A4 ARG 64 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 2d87A4 ARG 64 HG2 0.01 0.04 0.02 -0.04 1.67 1.69 2d87A4 ARG 64 HG3 0.00 0.07 -0.04 -0.04 1.67 1.67 2d87A4 ARG 64 HD2 0.03 -0.10 0.12 -0.04 3.22 3.23 2d87A4 ARG 64 HD3 0.02 0.01 0.09 -0.04 3.22 3.29 2d87A4 GLN 65 H 0.05 0.14 0.04 -0.55 8.47 8.16 2d87A4 GLN 65 HA 0.05 0.01 0.31 -0.75 4.36 3.97 2d87A4 GLN 65 HB2 0.03 0.02 0.12 -0.04 2.15 2.27 2d87A4 GLN 65 HB3 0.03 0.02 0.02 -0.04 2.02 2.06 2d87A4 GLN 65 HG2 0.03 0.04 -0.17 -0.04 2.40 2.26 2d87A4 GLN 65 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2d87A4 GLN 65 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2d87A4 GLN 65 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 2d87A4 ASN 66 H 0.07 0.12 -0.62 -0.55 8.53 7.56 2d87A4 ASN 66 HA 0.01 0.01 0.23 -0.75 4.76 4.25 2d87A4 ASN 66 HB2 0.13 0.23 -0.00 -0.04 2.88 3.19 2d87A4 ASN 66 HB3 -0.04 -0.18 -0.19 -0.04 2.79 2.34 2d87A4 ASN 66 HD21 0.06 0.14 0.14 -0.04 7.03 7.34 2d87A4 ASN 66 HD22 0.00 -0.06 0.15 -0.04 7.74 7.79 2d87A4 PHE 67 H 0.29 0.48 -0.26 -0.55 8.34 8.30 2d87A4 PHE 67 HA -0.29 0.04 0.51 -0.75 4.62 4.12 2d87A4 PHE 67 HB2 0.03 0.13 0.24 -0.04 3.15 3.50 2d87A4 PHE 67 HB3 0.09 -0.13 -0.02 -0.04 3.06 2.96 2d87A4 PHE 67 HD2 -0.07 0.13 0.04 -0.04 7.28 7.34 2d87A4 PHE 67 HE2 0.16 0.16 -0.22 -0.04 7.38 7.44 2d87A4 PHE 67 HZ 0.32 -0.12 -0.41 -0.04 7.32 7.06 2d87A4 GLU 68 H 0.19 0.39 -0.02 -0.55 8.60 8.61 2d87A4 GLU 68 HA 0.25 -0.03 0.33 -0.75 4.29 4.09 2d87A4 GLU 68 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 2d87A4 GLU 68 HB3 0.06 0.03 -0.01 -0.04 1.99 2.02 2d87A4 GLU 68 HG2 0.12 0.01 -0.03 -0.04 2.34 2.39 2d87A4 GLU 68 HG3 0.06 -0.04 -0.14 -0.04 2.34 2.18 2d87A4 VAL 69 H 0.00 0.68 -0.13 -0.55 8.24 8.25 2d87A4 VAL 69 HA -0.08 -0.04 0.35 -0.75 4.13 3.60 2d87A4 VAL 69 HB -0.03 0.14 -0.02 -0.04 2.12 2.18 2d87A4 VAL 69 HG13 -0.13 0.01 -0.18 -0.04 0.97 0.62 2d87A4 VAL 69 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.90 2d87A4 ALA 70 H -0.19 0.37 -0.36 -0.55 8.40 7.66 2d87A4 ALA 70 HA -0.27 0.01 0.32 -0.75 4.34 3.64 2d87A4 ALA 70 HB3 -0.46 0.06 0.06 -0.04 1.41 1.02 2d87A4 PHE 71 H -0.31 0.53 -0.20 -0.55 8.34 7.81 2d87A4 PHE 71 HA -0.06 0.03 0.49 -0.75 4.62 4.33 2d87A4 PHE 71 HB2 -0.08 0.06 0.15 -0.04 3.15 3.24 2d87A4 PHE 71 HB3 -0.06 -0.03 -0.00 -0.04 3.06 2.93 2d87A4 PHE 71 HD2 -0.13 0.00 -0.16 -0.04 7.28 6.95 2d87A4 PHE 71 HE2 -0.77 -0.07 -0.10 -0.04 7.38 6.39 2d87A4 PHE 71 HZ -0.45 -0.07 -0.10 -0.04 7.32 6.66 2d87A4 SER 72 H 0.06 0.72 0.11 -0.55 8.46 8.81 2d87A4 SER 72 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 2d87A4 SER 72 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 2d87A4 SER 72 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.90 2d87A4 SER 73 H -0.20 0.54 -0.02 -0.55 8.46 8.24 2d87A4 SER 73 HA -0.22 0.02 0.29 -0.75 4.49 3.82 2d87A4 SER 73 HB2 -0.56 0.08 0.05 -0.04 3.95 3.47 2d87A4 SER 73 HB3 -0.60 -0.02 -0.11 -0.04 3.93 3.16 2d87A4 ALA 74 H -0.12 0.32 -0.43 -0.55 8.40 7.63 2d87A4 ALA 74 HA -0.02 0.02 0.44 -0.75 4.34 4.03 2d87A4 ALA 74 HB3 0.15 0.05 0.11 -0.04 1.41 1.69 2d87A4 GLU 75 H 0.03 0.66 0.12 -0.55 8.60 8.86 2d87A4 GLU 75 HA 0.04 -0.31 0.40 -0.75 4.29 3.67 2d87A4 GLU 75 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 2d87A4 GLU 75 HB3 -0.01 0.12 0.11 -0.04 1.99 2.17 2d87A4 GLU 75 HG2 -0.02 0.06 -0.08 -0.04 2.34 2.27 2d87A4 GLU 75 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2d87A4 THR 76 H -0.18 0.43 -1.00 -0.55 8.28 6.99 2d87A4 THR 76 HA -0.14 -0.07 0.33 -0.75 4.39 3.76 2d87A4 THR 76 HB -0.83 0.04 0.26 -0.04 4.32 3.76 2d87A4 THR 76 HG23 -0.22 -0.04 -0.07 -0.04 1.22 0.86 2d87A4 HIS 77 H -0.68 0.26 0.13 -0.55 8.41 7.58 2d87A4 HIS 77 HA -0.04 0.21 0.94 -0.75 4.63 4.98 2d87A4 HIS 77 HB2 -0.06 0.01 0.00 -0.04 3.26 3.18 2d87A4 HIS 77 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.13 2d87A4 HIS 77 HD2 -0.81 -0.01 0.07 -0.04 6.97 6.16 2d87A4 HIS 77 HE1 0.04 -0.08 -0.00 -0.04 7.75 7.66 2d87A4 ALA 78 H -0.02 0.51 0.15 -0.55 8.40 8.50 2d87A4 ALA 78 HA 0.07 0.13 0.49 -0.75 4.34 4.27 2d87A4 ALA 78 HB3 0.21 0.00 -0.07 -0.04 1.41 1.51 2d87A4 ASP 79 H 0.02 0.20 -0.25 -0.55 8.40 7.82 2d87A4 ASP 79 HA 0.02 0.06 0.32 -0.75 4.63 4.28 2d87A4 ASP 79 HB2 0.02 0.08 -0.32 -0.04 2.71 2.45 2d87A4 ASP 79 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 2d87A4 CYS 80 H 0.12 -0.05 -0.24 -0.55 8.50 7.78 2d87A4 CYS 80 HA 0.08 0.24 0.50 -0.75 4.58 4.65 2d87A4 CYS 80 HB2 0.37 0.04 -0.07 -0.04 2.97 3.27 2d87A4 CYS 80 HB3 0.20 -0.08 -0.01 -0.04 2.97 3.03 2d87A4 PRO 81 HA 0.02 0.07 0.37 -0.51 4.44 4.39 2d87A4 PRO 81 HB2 0.01 -0.01 0.03 -0.04 2.28 2.28 2d87A4 PRO 81 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2d87A4 PRO 81 HG2 0.02 -0.06 0.09 -0.04 2.03 2.04 2d87A4 PRO 81 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2d87A4 PRO 81 HD2 0.03 0.05 0.12 -0.04 3.68 3.83 2d87A4 PRO 81 HD3 0.02 0.29 0.21 -0.04 3.65 4.13 2d87A4 GLN 82 H 0.01 0.27 0.22 -0.55 8.47 8.42 2d87A4 GLN 82 HA -0.00 -0.09 0.29 -0.75 4.36 3.80 2d87A4 GLN 82 HB2 -0.11 0.00 0.15 -0.04 2.15 2.16 2d87A4 GLN 82 HB3 -0.31 0.01 -0.01 -0.04 2.02 1.67 2d87A4 GLN 82 HG2 -0.15 -0.08 -0.00 -0.04 2.40 2.13 2d87A4 GLN 82 HG3 0.00 0.18 0.09 -0.04 2.39 2.62 2d87A4 GLN 82 HE21 0.02 0.07 -0.09 -0.04 6.97 6.93 2d87A4 GLN 82 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2d87A4 LEU 83 H 0.06 0.01 0.23 -0.55 8.37 8.11 2d87A4 LEU 83 HA -0.04 0.18 0.70 -0.75 4.35 4.44 2d87A4 LEU 83 HB2 0.10 -0.21 0.17 -0.04 1.64 1.67 2d87A4 LEU 83 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2d87A4 LEU 83 HG 0.13 0.28 0.11 -0.04 1.64 2.13 2d87A4 LEU 83 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.88 2d87A4 LEU 83 HD23 0.02 0.00 -0.06 -0.04 0.89 0.80 2d87A4 LEU 84 H -0.15 0.02 0.09 -0.55 8.37 7.79 2d87A4 LEU 84 HA -0.11 0.04 0.34 -0.75 4.35 3.86 2d87A4 LEU 84 HB2 -0.26 0.01 -0.04 -0.04 1.64 1.32 2d87A4 LEU 84 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 2d87A4 LEU 84 HG -0.05 -0.01 0.03 -0.04 1.64 1.56 2d87A4 LEU 84 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.74 2d87A4 LEU 84 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2d87A4 ASP 85 H -0.13 0.13 0.06 -0.55 8.40 7.91 2d87A4 ASP 85 HA -0.20 0.28 0.91 -0.75 4.63 4.86 2d87A4 ASP 85 HB2 -0.10 0.16 0.04 -0.04 2.71 2.77 2d87A4 ASP 85 HB3 -0.10 -0.13 0.22 -0.04 2.70 2.65 2d87A4 THR 86 H -0.20 0.34 -0.05 -0.55 8.28 7.82 2d87A4 THR 86 HA -0.19 0.09 0.30 -0.75 4.39 3.83 2d87A4 THR 86 HB -0.03 -0.01 0.06 -0.04 4.32 4.29 2d87A4 THR 86 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2d87A4 GLU 87 H -0.08 0.10 -0.28 -0.55 8.60 7.80 2d87A4 GLU 87 HA -0.06 0.06 0.35 -0.75 4.29 3.88 2d87A4 GLU 87 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 2d87A4 GLU 87 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 2d87A4 GLU 87 HG2 -0.04 0.01 0.04 -0.04 2.34 2.32 2d87A4 GLU 87 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.26 2d87A4 ASP 88 H -0.09 0.21 -0.19 -0.55 8.40 7.79 2d87A4 ASP 88 HA -0.05 0.08 0.54 -0.75 4.63 4.44 2d87A4 ASP 88 HB2 -0.07 0.02 0.13 -0.04 2.71 2.74 2d87A4 ASP 88 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 2d87A4 MET 89 H -0.13 0.50 -0.14 -0.55 8.47 8.15 2d87A4 MET 89 HA -0.11 -0.02 0.32 -0.75 4.52 3.96 2d87A4 MET 89 HB2 -0.41 0.05 0.11 -0.04 2.15 1.86 2d87A4 MET 89 HB3 -0.47 0.05 -0.06 -0.04 2.03 1.51 2d87A4 MET 89 HG2 -0.14 0.06 -0.32 -0.04 2.63 2.19 2d87A4 MET 89 HG3 -0.18 -0.08 -0.33 -0.04 2.56 1.92 2d87A4 MET 89 HE3 0.11 0.02 -0.08 -0.04 2.10 2.12 2d87A4 VAL 90 H -0.16 0.62 -0.09 -0.55 8.24 8.05 2d87A4 VAL 90 HA -0.11 0.09 0.29 -0.75 4.13 3.65 2d87A4 VAL 90 HB -0.07 0.07 0.13 -0.04 2.12 2.21 2d87A4 VAL 90 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2d87A4 VAL 90 HG23 -0.08 -0.05 -0.05 -0.04 0.95 0.73 2d87A4 ARG 91 H -0.05 0.21 -0.13 -0.55 8.46 7.93 2d87A4 ARG 91 HA -0.02 0.00 0.33 -0.75 4.34 3.90 2d87A4 ARG 91 HB2 -0.02 -0.05 0.00 -0.04 1.90 1.79 2d87A4 ARG 91 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.80 2d87A4 ARG 91 HG2 -0.04 0.18 0.22 -0.04 1.67 1.98 2d87A4 ARG 91 HG3 -0.03 0.11 0.10 -0.04 1.67 1.81 2d87A4 ARG 91 HD2 -0.03 -0.08 0.05 -0.04 3.22 3.11 2d87A4 ARG 91 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 2d87A4 LEU 92 H -0.04 0.44 -0.32 -0.55 8.37 7.91 2d87A4 LEU 92 HA -0.00 -0.12 0.43 -0.75 4.35 3.90 2d87A4 LEU 92 HB2 -0.03 0.11 0.14 -0.04 1.64 1.81 2d87A4 LEU 92 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.47 2d87A4 LEU 92 HG -0.03 0.06 0.08 -0.04 1.64 1.71 2d87A4 LEU 92 HD13 -0.03 -0.08 -0.11 -0.04 0.93 0.66 2d87A4 LEU 92 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 2d87A4 ARG 93 H 0.02 0.06 0.26 -0.55 8.46 8.25 2d87A4 ARG 93 HA 0.03 0.10 0.37 -0.75 4.34 4.09 2d87A4 ARG 93 HB2 0.03 0.01 0.19 -0.04 1.90 2.09 2d87A4 ARG 93 HB3 0.04 -0.08 0.10 -0.04 1.80 1.83 2d87A4 ARG 93 HG2 0.05 -0.05 -0.11 -0.04 1.67 1.53 2d87A4 ARG 93 HG3 0.04 0.04 0.11 -0.04 1.67 1.82 2d87A4 ARG 93 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 2d87A4 ARG 93 HD3 0.03 -0.03 0.03 -0.04 3.22 3.22 2d87A4 GLU 94 H 0.05 0.03 -0.44 -0.55 8.60 7.69 2d87A4 GLU 94 HA 0.12 0.14 0.59 -0.75 4.29 4.39 2d87A4 GLU 94 HB2 0.16 0.19 0.05 -0.04 2.09 2.44 2d87A4 GLU 94 HB3 0.11 0.08 -0.17 -0.04 1.99 1.96 2d87A4 GLU 94 HG2 0.09 -0.09 -0.07 -0.04 2.34 2.23 2d87A4 GLU 94 HG3 0.13 0.03 -0.24 -0.04 2.34 2.22 2d87A4 PRO 95 HA 0.06 0.04 0.46 -0.51 4.44 4.49 2d87A4 PRO 95 HB2 0.17 -0.06 -0.07 -0.04 2.28 2.28 2d87A4 PRO 95 HB3 0.15 0.03 0.07 -0.04 2.02 2.22 2d87A4 PRO 95 HG2 0.32 0.03 0.03 -0.04 2.03 2.36 2d87A4 PRO 95 HG3 0.42 -0.02 -0.01 -0.04 2.03 2.38 2d87A4 PRO 95 HD2 0.24 0.20 0.40 -0.04 3.68 4.48 2d87A4 PRO 95 HD3 0.21 0.24 0.18 -0.04 3.65 4.24 2d87A4 ASP 96 H 0.01 0.11 0.19 -0.55 8.40 8.16 2d87A4 ASP 96 HA 0.00 0.17 0.70 -0.75 4.63 4.75 2d87A4 ASP 96 HB2 -0.13 0.00 0.22 -0.04 2.71 2.76 2d87A4 ASP 96 HB3 -0.38 -0.10 0.06 -0.04 2.70 2.25 2d87A4 TRP 97 H 0.26 0.25 0.27 -0.55 7.97 8.20 2d87A4 TRP 97 HA 0.19 0.21 0.47 -0.75 4.62 4.74 2d87A4 TRP 97 HB2 0.17 -0.02 0.04 -0.04 3.23 3.37 2d87A4 TRP 97 HB3 0.20 0.07 0.08 -0.04 3.23 3.54 2d87A4 TRP 97 HD1 0.09 0.06 0.11 -0.04 7.22 7.44 2d87A4 TRP 97 HE1 0.04 0.07 0.03 -0.04 10.20 10.30 2d87A4 TRP 97 HE3 -0.05 -0.01 -0.30 -0.04 7.59 7.20 2d87A4 TRP 97 HZ2 0.01 0.05 0.01 -0.04 7.44 7.47 2d87A4 TRP 97 HZ3 -0.12 0.04 -0.02 -0.04 7.13 6.99 2d87A4 TRP 97 HH2 -0.03 0.05 0.00 -0.04 7.19 7.17 2d87A4 LYS 98 H -1.59 0.08 -0.29 -0.55 8.42 6.07 2d87A4 LYS 98 HA -0.32 0.05 0.31 -0.75 4.32 3.61 2d87A4 LYS 98 HB2 -0.66 -0.05 0.02 -0.04 1.87 1.14 2d87A4 LYS 98 HB3 -0.43 0.07 -0.01 -0.04 1.79 1.39 2d87A4 LYS 98 HG2 -1.22 0.05 0.04 -0.04 1.46 0.29 2d87A4 LYS 98 HG3 -3.49 -0.08 0.05 -0.04 1.46 -2.10 2d87A4 LYS 98 HD2 -0.67 -0.02 0.02 -0.04 1.69 0.97 2d87A4 LYS 98 HD3 -0.42 0.04 0.00 -0.04 1.68 1.27 2d87A4 LYS 98 HE2 -0.15 0.02 0.01 -0.04 2.99 2.82 2d87A4 LYS 98 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.82 2d87A4 CYS 99 H -0.16 0.42 -0.32 -0.55 8.50 7.89 2d87A4 CYS 99 HA 0.01 0.14 0.64 -0.75 4.58 4.62 2d87A4 CYS 99 HB2 -0.02 0.02 0.20 -0.04 2.97 3.13 2d87A4 CYS 99 HB3 -0.00 -0.04 -0.01 -0.04 2.97 2.89 2d87A4 VAL 100 H 0.08 0.34 0.04 -0.55 8.24 8.15 2d87A4 VAL 100 HA 0.11 -0.01 0.33 -0.75 4.13 3.81 2d87A4 VAL 100 HB 0.20 0.05 0.12 -0.04 2.12 2.45 2d87A4 VAL 100 HG13 -0.25 -0.02 -0.13 -0.04 0.97 0.52 2d87A4 VAL 100 HG23 0.19 0.02 -0.12 -0.04 0.95 1.00 2d87A4 TYR 101 H 0.23 0.54 -0.06 -0.55 8.29 8.45 2d87A4 TYR 101 HA -0.31 -0.03 0.34 -0.75 4.56 3.80 2d87A4 TYR 101 HB2 -0.13 -0.08 0.07 -0.04 3.06 2.88 2d87A4 TYR 101 HB3 0.12 0.24 0.01 -0.04 2.98 3.30 2d87A4 TYR 101 HD2 -0.09 0.07 -0.12 -0.04 7.15 6.97 2d87A4 TYR 101 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.65 2d87A4 THR 102 H 0.21 0.36 -0.46 -0.55 8.28 7.85 2d87A4 THR 102 HA -0.05 -0.02 0.44 -0.75 4.39 4.00 2d87A4 THR 102 HB 0.09 0.09 0.23 -0.04 4.32 4.68 2d87A4 THR 102 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 2d87A4 TYR 103 H 0.15 0.49 -0.01 -0.55 8.29 8.37 2d87A4 TYR 103 HA 0.04 0.04 0.40 -0.75 4.56 4.28 2d87A4 TYR 103 HB2 0.05 -0.10 0.11 -0.04 3.06 3.08 2d87A4 TYR 103 HB3 0.05 0.11 0.13 -0.04 2.98 3.23 2d87A4 TYR 103 HD2 0.09 -0.02 -0.08 -0.04 7.15 7.10 2d87A4 TYR 103 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.69 2d87A4 ILE 104 H 0.03 0.45 -0.21 -0.55 8.25 7.97 2d87A4 ILE 104 HA 0.17 0.03 0.39 -0.75 4.18 4.02 2d87A4 ILE 104 HB -0.23 0.13 0.12 -0.04 1.89 1.87 2d87A4 ILE 104 HG12 -0.09 0.15 -0.02 -0.04 1.49 1.48 2d87A4 ILE 104 HG13 -0.14 -0.06 -0.08 -0.04 1.21 0.89 2d87A4 ILE 104 HG23 0.20 -0.02 -0.07 -0.04 0.93 1.00 2d87A4 ILE 104 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2d87A4 GLN 105 H -0.31 0.52 -0.04 -0.55 8.47 8.09 2d87A4 GLN 105 HA -0.22 0.01 0.39 -0.75 4.36 3.79 2d87A4 GLN 105 HB2 -0.54 -0.05 0.09 -0.04 2.15 1.61 2d87A4 GLN 105 HB3 -0.30 0.10 0.16 -0.04 2.02 1.94 2d87A4 GLN 105 HG2 -0.11 -0.02 -0.04 -0.04 2.40 2.19 2d87A4 GLN 105 HG3 -0.11 0.04 -0.18 -0.04 2.39 2.10 2d87A4 GLN 105 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2d87A4 GLN 105 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 2d87A4 GLU 106 H -0.10 0.67 -0.13 -0.55 8.60 8.50 2d87A4 GLU 106 HA -0.04 0.03 0.44 -0.75 4.29 3.96 2d87A4 GLU 106 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 2d87A4 GLU 106 HB3 -0.08 0.02 0.15 -0.04 1.99 2.04 2d87A4 GLU 106 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2d87A4 GLU 106 HG3 -0.03 0.01 -0.20 -0.04 2.34 2.08 2d87A4 PHE 107 H -0.03 0.64 -0.12 -0.55 8.34 8.28 2d87A4 PHE 107 HA -0.14 0.05 0.50 -0.75 4.62 4.27 2d87A4 PHE 107 HB2 -0.53 0.04 0.12 -0.04 3.15 2.73 2d87A4 PHE 107 HB3 -0.08 0.00 0.18 -0.04 3.06 3.13 2d87A4 PHE 107 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.23 2d87A4 PHE 107 HE2 0.26 0.00 -0.06 -0.04 7.38 7.54 2d87A4 PHE 107 HZ 0.55 0.03 -0.02 -0.04 7.32 7.83 2d87A4 TYR 108 H 0.13 0.74 0.10 -0.55 8.29 8.72 2d87A4 TYR 108 HA -0.32 -0.03 0.34 -0.75 4.56 3.79 2d87A4 TYR 108 HB2 -0.35 -0.01 0.11 -0.04 3.06 2.77 2d87A4 TYR 108 HB3 -0.26 0.10 0.11 -0.04 2.98 2.88 2d87A4 TYR 108 HD2 -0.99 0.05 -0.19 -0.04 7.15 5.98 2d87A4 TYR 108 HE2 -0.67 0.01 -0.04 -0.04 6.85 6.11 2d87A4 ARG 109 H -0.04 0.27 -0.90 -0.55 8.46 7.23 2d87A4 ARG 109 HA -0.09 -0.03 0.41 -0.75 4.34 3.88 2d87A4 ARG 109 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 2d87A4 ARG 109 HB3 -0.07 0.31 0.14 -0.04 1.80 2.15 2d87A4 ARG 109 HG2 -0.07 0.03 -0.18 -0.04 1.67 1.42 2d87A4 ARG 109 HG3 -0.06 -0.07 0.04 -0.04 1.67 1.54 2d87A4 ARG 109 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 2d87A4 ARG 109 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 2d87A4 CYS 110 H -0.23 0.52 0.03 -0.55 8.50 8.28 2d87A4 CYS 110 HA -0.14 0.04 0.44 -0.75 4.58 4.17 2d87A4 CYS 110 HB2 -0.11 0.08 0.10 -0.04 2.97 3.00 2d87A4 CYS 110 HB3 -0.15 0.03 0.18 -0.04 2.97 2.99 2d87A4 LEU 111 H -0.51 0.35 -0.25 -0.55 8.37 7.42 2d87A4 LEU 111 HA -0.25 0.06 0.39 -0.75 4.35 3.79 2d87A4 LEU 111 HB2 -0.62 0.11 0.16 -0.04 1.64 1.25 2d87A4 LEU 111 HB3 -0.41 -0.05 0.03 -0.04 1.64 1.16 2d87A4 LEU 111 HG -0.82 0.10 -0.11 -0.04 1.64 0.77 2d87A4 LEU 111 HD13 -0.62 -0.00 -0.03 -0.04 0.93 0.24 2d87A4 LEU 111 HD23 -0.58 0.00 -0.06 -0.04 0.89 0.22 2d87A4 VAL 112 H -0.54 0.56 0.01 -0.55 8.24 7.72 2d87A4 VAL 112 HA -0.27 0.07 0.40 -0.75 4.13 3.58 2d87A4 VAL 112 HB -0.23 0.13 0.15 -0.04 2.12 2.13 2d87A4 VAL 112 HG13 -0.11 0.00 -0.09 -0.04 0.97 0.74 2d87A4 VAL 112 HG23 -0.62 -0.02 0.07 -0.04 0.95 0.34 2d87A4 GLN 113 H -0.17 0.38 -0.33 -0.55 8.47 7.80 2d87A4 GLN 113 HA -0.08 0.02 0.49 -0.75 4.36 4.03 2d87A4 GLN 113 HB2 -0.08 0.12 0.13 -0.04 2.15 2.28 2d87A4 GLN 113 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.92 2d87A4 GLN 113 HG2 -0.09 0.03 0.07 -0.04 2.40 2.36 2d87A4 GLN 113 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.28 2d87A4 GLN 113 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.89 2d87A4 GLN 113 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.57 2d87A4 LYS 114 H -0.12 0.53 -0.03 -0.55 8.42 8.24 2d87A4 LYS 114 HA -0.02 -0.01 0.41 -0.75 4.32 3.94 2d87A4 LYS 114 HB2 -0.08 -0.02 0.27 -0.04 1.87 2.01 2d87A4 LYS 114 HB3 0.02 -0.07 -0.05 -0.04 1.79 1.65 2d87A4 LYS 114 HG2 -0.02 0.13 0.06 -0.04 1.46 1.58 2d87A4 LYS 114 HG3 0.11 -0.14 -0.11 -0.04 1.46 1.28 2d87A4 LYS 114 HD2 0.02 -0.00 0.06 -0.04 1.69 1.73 2d87A4 LYS 114 HD3 0.04 0.08 -0.02 -0.04 1.68 1.74 2d87A4 LYS 114 HE2 0.12 -0.07 -0.17 -0.04 2.99 2.83 2d87A4 LYS 114 HE3 0.16 -0.01 -0.06 -0.04 2.99 3.04 2d87A4 GLY 115 H -0.10 0.47 -0.26 -0.55 8.43 8.00 2d87A4 GLY 115 HA2 -0.06 0.04 0.16 -0.51 4.01 3.63 2d87A4 GLY 115 HA3 -0.04 0.16 0.84 -0.51 4.01 4.46 2d87A4 LEU 116 H -0.13 0.22 0.02 -0.55 8.37 7.94 2d87A4 LEU 116 HA -0.07 0.22 0.79 -0.75 4.35 4.53 2d87A4 LEU 116 HB2 -0.20 -0.11 0.05 -0.04 1.64 1.34 2d87A4 LEU 116 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.49 2d87A4 LEU 116 HG -0.16 0.01 -0.24 -0.04 1.64 1.21 2d87A4 LEU 116 HD13 -0.55 -0.02 -0.05 -0.04 0.93 0.27 2d87A4 LEU 116 HD23 -0.25 0.03 0.03 -0.04 0.89 0.66 2d87A4 VAL 117 H -0.15 0.07 -0.11 -0.55 8.24 7.51 2d87A4 VAL 117 HA 0.03 0.15 0.88 -0.75 4.13 4.44 2d87A4 VAL 117 HB -0.28 -0.05 0.08 -0.04 2.12 1.83 2d87A4 VAL 117 HG13 0.06 0.07 -0.13 -0.04 0.97 0.93 2d87A4 VAL 117 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.84 2d87A4 LYS 118 H 0.01 0.13 0.04 -0.55 8.42 8.06 2d87A4 LYS 118 HA -0.02 0.04 0.26 -0.75 4.32 3.85 2d87A4 LYS 118 HB2 0.02 -0.04 0.03 -0.04 1.87 1.85 2d87A4 LYS 118 HB3 0.01 0.03 0.02 -0.04 1.79 1.80 2d87A4 LYS 118 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 2d87A4 LYS 118 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 2d87A4 LYS 118 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2d87A4 LYS 118 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2d87A4 LYS 118 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2d87A4 LYS 118 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2d87A4 THR 119 H -0.02 0.06 0.12 -0.55 8.28 7.90 2d87A4 THR 119 HA -0.03 0.06 0.40 -0.75 4.39 4.06 2d87A4 THR 119 HB -0.01 -0.06 0.04 -0.04 4.32 4.26 2d87A4 THR 119 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2d87A4 LYS 120 H -0.00 0.12 0.16 -0.55 8.42 8.15 2d87A4 LYS 120 HA 0.02 0.08 0.62 -0.75 4.32 4.28 2d87A4 LYS 120 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 2d87A4 LYS 120 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 2d87A4 LYS 120 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2d87A4 LYS 120 HG3 0.01 -0.16 0.02 -0.04 1.46 1.28 2d87A4 LYS 120 HD2 0.05 0.07 -0.03 -0.04 1.69 1.73 2d87A4 LYS 120 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 2d87A4 LYS 120 HE2 0.04 -0.12 0.02 -0.04 2.99 2.89 2d87A4 LYS 120 HE3 0.05 0.19 -0.15 -0.04 2.99 3.03 2d87A4 LYS 121 H 0.01 0.13 0.12 -0.55 8.42 8.12 2d87A4 LYS 121 HA 0.00 0.14 0.33 -0.75 4.32 4.04 2d87A4 LYS 121 HB2 0.01 -0.13 0.16 -0.04 1.87 1.86 2d87A4 LYS 121 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 2d87A4 LYS 121 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 2d87A4 LYS 121 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2d87A4 LYS 121 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2d87A4 LYS 121 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2d87A4 LYS 121 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 2d87A4 LYS 121 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2d87A4 SER 122 H -0.00 0.05 -0.05 -0.55 8.46 7.91 2d87A4 SER 122 HA -0.01 -0.05 0.19 -0.75 4.49 3.87 2d87A4 SER 122 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 2d87A4 SER 122 HB3 -0.02 -0.06 -0.07 -0.04 3.93 3.73 2d87A4 SER 123 H -0.00 -0.08 -0.38 -0.55 8.46 7.45 2d87A4 SER 123 HA -0.00 0.21 0.54 -0.75 4.49 4.49 2d87A4 SER 123 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2d87A4 SER 123 HB3 0.00 0.03 -0.00 -0.04 3.93 3.91 2d87A4 GLY 124 H 0.00 -0.04 -0.11 -0.55 8.43 7.74 2d87A4 GLY 124 HA2 -0.00 0.28 0.87 -0.51 4.01 4.65 2d87A4 GLY 124 HA3 0.00 -0.05 0.33 -0.51 4.01 3.78 2d87A4 PRO 125 HA -0.00 -0.02 0.33 -0.51 4.44 4.24 2d87A4 PRO 125 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 2d87A4 PRO 125 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 2d87A4 PRO 125 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.90 2d87A4 PRO 125 HG3 -0.01 0.12 -0.04 -0.04 2.03 2.07 2d87A4 PRO 125 HD2 -0.00 0.23 0.01 -0.04 3.68 3.87 2d87A4 PRO 125 HD3 -0.00 0.20 -0.88 -0.04 3.65 2.93 2d87A4 SER 126 H 0.00 0.02 0.11 -0.55 8.46 8.04 2d87A4 SER 126 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2d87A4 SER 126 HB2 0.00 -0.16 0.15 -0.04 3.95 3.90 2d87A4 SER 126 HB3 0.00 0.03 -0.01 -0.04 3.93 3.92 2d87A4 SER 127 H 0.00 0.16 0.18 -0.55 8.46 8.25 2d87A4 SER 127 HA 0.00 0.14 0.78 -0.75 4.49 4.66 2d87A4 SER 127 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2d87A4 SER 127 HB3 0.00 0.08 0.05 -0.04 3.93 4.01 2d87A4 GLY 128 H 0.00 0.17 0.07 -0.55 8.43 8.14 2d87A4 GLY 128 HA2 0.01 0.06 0.20 -0.51 4.01 3.76 2d87A4 GLY 128 HA3 0.00 0.20 0.48 -0.51 4.01 4.19