============================================================================= 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 -6.943 -1.421 -6.294 -99.200 -91.000 TRP6 15 1.020 -5.517 -0.261 -4.814 -99.200 -91.000 TYR 23 0.840 5.166 0.738 -10.181 -99.200 -91.000 HIS 25 0.900 12.216 -2.799 -8.157 -99.200 -91.000 PHE 31 1.000 -1.843 -7.619 1.447 -99.200 -91.000 TRP 35 1.040 3.281 -5.272 1.036 -99.200 -91.000 TRP6 35 1.020 2.229 -3.865 -0.539 -99.200 -91.000 PHE 41 1.000 4.097 -0.198 2.411 -99.200 -91.000 HIS 46 0.900 6.012 7.116 -9.987 -99.200 -91.000 PHE 48 1.000 -2.103 4.435 -5.589 -99.200 -91.000 PHE 49 1.000 -1.889 10.780 -5.053 -99.200 -91.000 PHE 53 1.000 6.985 8.419 -5.047 -99.200 -91.000 TYR 55 0.840 9.316 2.837 -8.653 -99.200 -91.000 PHE 67 1.000 8.952 -0.041 4.689 -99.200 -91.000 PHE 71 1.000 4.155 4.251 5.228 -99.200 -91.000 HIS 77 0.900 -0.591 14.471 -3.762 -99.200 -91.000 TRP 97 1.040 -0.594 -11.075 9.746 -99.200 -91.000 TRP6 97 1.020 -2.891 -11.111 10.285 -99.200 -91.000 TYR 101 0.840 -7.022 -5.994 5.775 -99.200 -91.000 TYR 103 0.840 -0.477 3.111 4.144 -99.200 -91.000 PHE 107 1.000 -2.824 6.187 -0.182 -99.200 -91.000 TYR 108 0.840 -9.710 0.828 -2.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d87A12 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.64 2d87A12 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 2d87A12 SER 2 H 0.00 0.11 0.03 -0.55 8.46 8.05 2d87A12 SER 2 HA 0.00 0.25 0.88 -0.75 4.49 4.86 2d87A12 SER 2 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 2d87A12 SER 2 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 2d87A12 SER 3 H 0.00 0.28 -0.21 -0.55 8.46 7.98 2d87A12 SER 3 HA 0.00 0.10 0.64 -0.75 4.49 4.48 2d87A12 SER 3 HB2 0.00 0.02 -0.28 -0.04 3.95 3.65 2d87A12 SER 3 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2d87A12 GLY 4 H 0.00 0.22 0.04 -0.55 8.43 8.15 2d87A12 GLY 4 HA2 0.00 0.04 0.45 -0.51 4.01 4.00 2d87A12 GLY 4 HA3 0.01 0.11 0.35 -0.51 4.01 3.97 2d87A12 SER 5 H 0.00 0.23 0.05 -0.55 8.46 8.20 2d87A12 SER 5 HA 0.00 0.21 0.87 -0.75 4.49 4.82 2d87A12 SER 5 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 2d87A12 SER 5 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2d87A12 SER 6 H 0.01 0.15 -0.38 -0.55 8.46 7.70 2d87A12 SER 6 HA 0.02 0.07 0.35 -0.75 4.49 4.18 2d87A12 SER 6 HB2 0.02 0.03 0.06 -0.04 3.95 4.01 2d87A12 SER 6 HB3 0.02 -0.06 0.01 -0.04 3.93 3.85 2d87A12 GLY 7 H 0.01 0.06 -0.23 -0.55 8.43 7.73 2d87A12 GLY 7 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2d87A12 GLY 7 HA3 0.01 0.22 0.65 -0.51 4.01 4.39 2d87A12 ILE 8 H 0.05 0.22 0.13 -0.55 8.25 8.10 2d87A12 ILE 8 HA 0.05 0.11 0.40 -0.75 4.18 3.98 2d87A12 ILE 8 HB 0.27 0.03 0.01 -0.04 1.89 2.15 2d87A12 ILE 8 HG12 0.06 -0.05 0.11 -0.04 1.49 1.58 2d87A12 ILE 8 HG13 0.05 0.10 0.03 -0.04 1.21 1.35 2d87A12 ILE 8 HG23 -0.03 0.03 0.01 -0.04 0.93 0.90 2d87A12 ILE 8 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2d87A12 LYS 9 H 0.06 0.05 -0.32 -0.55 8.42 7.67 2d87A12 LYS 9 HA 0.28 0.09 0.36 -0.75 4.32 4.30 2d87A12 LYS 9 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.73 2d87A12 LYS 9 HB3 0.04 0.09 -0.04 -0.04 1.79 1.83 2d87A12 LYS 9 HG2 0.16 -0.01 0.04 -0.04 1.46 1.62 2d87A12 LYS 9 HG3 -0.12 0.00 0.04 -0.04 1.46 1.34 2d87A12 LYS 9 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2d87A12 LYS 9 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.52 2d87A12 LYS 9 HE2 -0.08 0.04 -0.02 -0.04 2.99 2.89 2d87A12 LYS 9 HE3 0.10 0.06 -0.08 -0.04 2.99 3.03 2d87A12 GLN 10 H 0.10 0.30 -0.44 -0.55 8.47 7.89 2d87A12 GLN 10 HA 0.19 0.09 0.56 -0.75 4.36 4.45 2d87A12 GLN 10 HB2 0.07 0.26 0.13 -0.04 2.15 2.57 2d87A12 GLN 10 HB3 0.08 0.00 -0.05 -0.04 2.02 2.02 2d87A12 GLN 10 HG2 0.08 -0.10 -0.01 -0.04 2.40 2.33 2d87A12 GLN 10 HG3 0.05 0.13 0.08 -0.04 2.39 2.61 2d87A12 GLN 10 HE21 0.12 -0.04 0.01 -0.04 6.97 7.02 2d87A12 GLN 10 HE22 0.07 0.03 0.01 -0.04 7.69 7.76 2d87A12 MET 11 H 0.09 0.30 -0.01 -0.55 8.47 8.30 2d87A12 MET 11 HA 0.10 0.05 0.29 -0.75 4.52 4.20 2d87A12 MET 11 HB2 0.03 0.04 0.05 -0.04 2.15 2.22 2d87A12 MET 11 HB3 0.04 -0.01 0.08 -0.04 2.03 2.10 2d87A12 MET 11 HG2 -0.05 -0.06 -0.00 -0.04 2.63 2.49 2d87A12 MET 11 HG3 0.01 0.12 0.02 -0.04 2.56 2.67 2d87A12 MET 11 HE3 -0.22 0.00 -0.05 -0.04 2.10 1.79 2d87A12 LEU 12 H 0.14 0.32 -0.64 -0.55 8.37 7.65 2d87A12 LEU 12 HA 0.17 0.06 0.39 -0.75 4.35 4.22 2d87A12 LEU 12 HB2 0.23 0.05 0.07 -0.04 1.64 1.95 2d87A12 LEU 12 HB3 0.28 -0.04 -0.06 -0.04 1.64 1.78 2d87A12 LEU 12 HG -0.05 0.11 0.02 -0.04 1.64 1.68 2d87A12 LEU 12 HD13 -0.21 -0.04 -0.10 -0.04 0.93 0.54 2d87A12 LEU 12 HD23 -0.28 -0.01 -0.10 -0.04 0.89 0.46 2d87A12 LEU 13 H 0.50 0.35 -0.04 -0.55 8.37 8.63 2d87A12 LEU 13 HA 0.41 -0.06 0.28 -0.75 4.35 4.23 2d87A12 LEU 13 HB2 0.45 0.04 0.16 -0.04 1.64 2.26 2d87A12 LEU 13 HB3 0.21 0.05 0.12 -0.04 1.64 1.98 2d87A12 LEU 13 HG -0.00 0.06 -0.13 -0.04 1.64 1.53 2d87A12 LEU 13 HD13 -0.43 -0.07 -0.38 -0.04 0.93 -0.00 2d87A12 LEU 13 HD23 0.02 0.06 -0.02 -0.04 0.89 0.90 2d87A12 ASP 14 H 0.21 0.47 -0.31 -0.55 8.40 8.22 2d87A12 ASP 14 HA 0.10 0.01 0.34 -0.75 4.63 4.33 2d87A12 ASP 14 HB2 0.12 -0.00 0.01 -0.04 2.71 2.80 2d87A12 ASP 14 HB3 0.17 0.11 -0.00 -0.04 2.70 2.93 2d87A12 TRP 15 H 0.38 0.43 -0.21 -0.55 7.97 8.02 2d87A12 TRP 15 HA 0.11 0.01 0.48 -0.75 4.62 4.47 2d87A12 TRP 15 HB2 0.09 0.00 0.13 -0.04 3.23 3.42 2d87A12 TRP 15 HB3 0.13 0.07 0.27 -0.04 3.23 3.66 2d87A12 TRP 15 HD1 0.17 -0.00 -0.01 -0.04 7.22 7.34 2d87A12 TRP 15 HE1 0.18 0.01 -0.06 -0.04 10.20 10.29 2d87A12 TRP 15 HE3 0.26 -0.03 -0.04 -0.04 7.59 7.74 2d87A12 TRP 15 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.36 2d87A12 TRP 15 HZ3 0.39 -0.04 -0.04 -0.04 7.13 7.40 2d87A12 TRP 15 HH2 0.15 0.01 -0.04 -0.04 7.19 7.27 2d87A12 CYS 16 H 0.57 0.69 0.03 -0.55 8.50 9.24 2d87A12 CYS 16 HA -0.30 0.01 0.31 -0.75 4.58 3.84 2d87A12 CYS 16 HB2 0.32 0.10 0.04 -0.04 2.97 3.39 2d87A12 CYS 16 HB3 0.39 -0.05 -0.04 -0.04 2.97 3.22 2d87A12 ARG 17 H 0.05 0.53 -0.42 -0.55 8.46 8.06 2d87A12 ARG 17 HA -0.09 -0.02 0.30 -0.75 4.34 3.77 2d87A12 ARG 17 HB2 0.00 0.18 0.12 -0.04 1.90 2.17 2d87A12 ARG 17 HB3 -0.04 -0.04 -0.08 -0.04 1.80 1.60 2d87A12 ARG 17 HG2 -0.09 -0.12 0.01 -0.04 1.67 1.43 2d87A12 ARG 17 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 2d87A12 ARG 17 HD2 -0.04 0.14 -0.00 -0.04 3.22 3.27 2d87A12 ARG 17 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2d87A12 ALA 18 H -0.06 0.43 -0.07 -0.55 8.40 8.15 2d87A12 ALA 18 HA -0.05 -0.05 0.34 -0.75 4.34 3.83 2d87A12 ALA 18 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 2d87A12 LYS 19 H -0.39 0.44 -0.24 -0.55 8.42 7.67 2d87A12 LYS 19 HA -0.14 0.06 0.51 -0.75 4.32 3.99 2d87A12 LYS 19 HB2 -0.47 0.04 0.08 -0.04 1.87 1.48 2d87A12 LYS 19 HB3 -0.18 0.02 0.03 -0.04 1.79 1.62 2d87A12 LYS 19 HG2 -0.98 0.06 -0.01 -0.04 1.46 0.48 2d87A12 LYS 19 HG3 -0.82 -0.06 -0.04 -0.04 1.46 0.50 2d87A12 LYS 19 HD2 0.11 0.04 -0.03 -0.04 1.69 1.76 2d87A12 LYS 19 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.52 2d87A12 LYS 19 HE2 0.11 0.01 -0.04 -0.04 2.99 3.02 2d87A12 LYS 19 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2d87A12 THR 20 H -0.18 0.59 -0.09 -0.55 8.28 8.05 2d87A12 THR 20 HA -0.01 0.09 0.46 -0.75 4.39 4.18 2d87A12 THR 20 HB -0.15 -0.05 0.07 -0.04 4.32 4.15 2d87A12 THR 20 HG23 -0.33 -0.06 -0.03 -0.04 1.22 0.75 2d87A12 ARG 21 H -0.01 0.32 -1.03 -0.55 8.46 7.19 2d87A12 ARG 21 HA -0.03 0.02 0.56 -0.75 4.34 4.13 2d87A12 ARG 21 HB2 -0.05 0.22 0.12 -0.04 1.90 2.16 2d87A12 ARG 21 HB3 -0.05 -0.13 -0.01 -0.04 1.80 1.56 2d87A12 ARG 21 HG2 -0.04 -0.12 -0.06 -0.04 1.67 1.41 2d87A12 ARG 21 HG3 -0.05 0.15 0.08 -0.04 1.67 1.80 2d87A12 ARG 21 HD2 -0.03 -0.08 -0.00 -0.04 3.22 3.07 2d87A12 ARG 21 HD3 -0.04 0.03 0.04 -0.04 3.22 3.22 2d87A12 GLY 22 H -0.06 0.14 0.08 -0.55 8.43 8.05 2d87A12 GLY 22 HA2 -0.10 -0.04 0.34 -0.51 4.01 3.70 2d87A12 GLY 22 HA3 -0.17 0.15 0.55 -0.51 4.01 4.02 2d87A12 TYR 23 H -0.06 0.35 -1.03 -0.55 8.29 6.99 2d87A12 TYR 23 HA -0.17 -0.08 0.30 -0.75 4.56 3.85 2d87A12 TYR 23 HB2 -0.16 0.18 -0.02 -0.04 3.06 3.01 2d87A12 TYR 23 HB3 -0.15 -0.02 -0.09 -0.04 2.98 2.67 2d87A12 TYR 23 HD2 -0.37 -0.03 -0.21 -0.04 7.15 6.50 2d87A12 TYR 23 HE2 -0.82 0.07 -0.00 -0.04 6.85 6.07 2d87A12 GLU 24 H -0.14 0.04 0.20 -0.55 8.60 8.14 2d87A12 GLU 24 HA -0.12 0.12 0.50 -0.75 4.29 4.04 2d87A12 GLU 24 HB2 -0.09 0.08 0.16 -0.04 2.09 2.20 2d87A12 GLU 24 HB3 -0.16 -0.02 0.02 -0.04 1.99 1.79 2d87A12 GLU 24 HG2 0.00 -0.04 0.08 -0.04 2.34 2.33 2d87A12 GLU 24 HG3 -0.04 0.02 0.14 -0.04 2.34 2.41 2d87A12 HIS 25 H -0.03 0.14 0.14 -0.55 8.41 8.12 2d87A12 HIS 25 HA -0.01 0.01 0.30 -0.75 4.63 4.17 2d87A12 HIS 25 HB2 -0.01 -0.03 0.16 -0.04 3.26 3.35 2d87A12 HIS 25 HB3 0.00 -0.03 -0.02 -0.04 3.20 3.11 2d87A12 HIS 25 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.73 2d87A12 HIS 25 HE1 0.12 -0.12 -0.14 -0.04 7.75 7.56 2d87A12 VAL 26 H -0.07 0.16 -0.71 -0.55 8.24 7.07 2d87A12 VAL 26 HA -0.02 0.04 0.82 -0.75 4.13 4.22 2d87A12 VAL 26 HB -0.05 0.29 -0.18 -0.04 2.12 2.13 2d87A12 VAL 26 HG13 -0.20 -0.02 -0.17 -0.04 0.97 0.54 2d87A12 VAL 26 HG23 0.05 0.03 -0.28 -0.04 0.95 0.71 2d87A12 ASP 27 H -0.19 0.17 -0.01 -0.55 8.40 7.83 2d87A12 ASP 27 HA -0.15 0.17 0.57 -0.75 4.63 4.46 2d87A12 ASP 27 HB2 -0.11 -0.03 -0.07 -0.04 2.71 2.46 2d87A12 ASP 27 HB3 -0.09 0.14 -0.09 -0.04 2.70 2.62 2d87A12 ILE 28 H -0.25 0.29 -0.02 -0.55 8.25 7.71 2d87A12 ILE 28 HA -0.59 0.03 0.70 -0.75 4.18 3.57 2d87A12 ILE 28 HB -0.27 0.09 0.10 -0.04 1.89 1.77 2d87A12 ILE 28 HG12 -1.49 -0.06 -0.15 -0.04 1.49 -0.25 2d87A12 ILE 28 HG13 -0.55 -0.01 -0.14 -0.04 1.21 0.47 2d87A12 ILE 28 HG23 -0.38 -0.02 -0.20 -0.04 0.93 0.30 2d87A12 ILE 28 HD13 -0.31 0.04 -0.18 -0.04 0.88 0.39 2d87A12 GLN 29 H -0.26 0.18 0.17 -0.55 8.47 8.02 2d87A12 GLN 29 HA -0.11 0.24 0.79 -0.75 4.36 4.52 2d87A12 GLN 29 HB2 -0.10 0.05 -0.05 -0.04 2.15 2.00 2d87A12 GLN 29 HB3 -0.09 -0.06 0.05 -0.04 2.02 1.88 2d87A12 GLN 29 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.18 2d87A12 GLN 29 HG3 -0.05 0.04 0.05 -0.04 2.39 2.39 2d87A12 GLN 29 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.87 2d87A12 GLN 29 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.59 2d87A12 ASN 30 H -0.18 0.09 0.21 -0.55 8.53 8.10 2d87A12 ASN 30 HA -0.09 0.24 0.65 -0.75 4.76 4.80 2d87A12 ASN 30 HB2 0.06 0.02 0.08 -0.04 2.88 2.99 2d87A12 ASN 30 HB3 -0.01 0.16 -0.22 -0.04 2.79 2.68 2d87A12 ASN 30 HD21 -0.06 -0.04 0.12 -0.04 7.03 7.00 2d87A12 ASN 30 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2d87A12 PHE 31 H 0.34 0.26 0.07 -0.55 8.34 8.45 2d87A12 PHE 31 HA 0.68 0.13 0.67 -0.75 4.62 5.34 2d87A12 PHE 31 HB2 0.34 0.00 0.19 -0.04 3.15 3.64 2d87A12 PHE 31 HB3 0.27 -0.01 0.16 -0.04 3.06 3.44 2d87A12 PHE 31 HD2 0.16 -0.02 -0.03 -0.04 7.28 7.35 2d87A12 PHE 31 HE2 0.33 0.14 -0.02 -0.04 7.38 7.78 2d87A12 PHE 31 HZ 0.32 -0.04 -0.05 -0.04 7.32 7.52 2d87A12 SER 32 H 0.27 0.13 -0.57 -0.55 8.46 7.74 2d87A12 SER 32 HA 0.34 0.31 1.00 -0.75 4.49 5.39 2d87A12 SER 32 HB2 0.17 -0.04 -0.08 -0.04 3.95 3.96 2d87A12 SER 32 HB3 0.14 -0.07 0.10 -0.04 3.93 4.06 2d87A12 SER 33 H 0.13 0.11 0.11 -0.55 8.46 8.26 2d87A12 SER 33 HA 0.17 0.26 0.95 -0.75 4.49 5.12 2d87A12 SER 33 HB2 0.06 0.01 0.09 -0.04 3.95 4.08 2d87A12 SER 33 HB3 0.08 0.13 0.19 -0.04 3.93 4.29 2d87A12 SER 34 H 0.16 0.02 0.03 -0.55 8.46 8.12 2d87A12 SER 34 HA -0.12 0.26 0.77 -0.75 4.49 4.64 2d87A12 SER 34 HB2 -0.17 -0.15 0.31 -0.04 3.95 3.90 2d87A12 SER 34 HB3 -0.50 0.09 0.23 -0.04 3.93 3.72 2d87A12 TRP 35 H 0.33 0.01 -0.02 -0.55 7.97 7.76 2d87A12 TRP 35 HA -0.18 0.14 0.71 -0.75 4.62 4.53 2d87A12 TRP 35 HB2 -0.10 0.06 -0.08 -0.04 3.23 3.07 2d87A12 TRP 35 HB3 -0.81 0.01 -0.00 -0.04 3.23 2.39 2d87A12 TRP 35 HD1 0.02 -0.11 0.00 -0.04 7.22 7.09 2d87A12 TRP 35 HE1 -0.23 -0.03 -0.15 -0.04 10.20 9.75 2d87A12 TRP 35 HE3 -1.03 -0.08 -0.24 -0.04 7.59 6.20 2d87A12 TRP 35 HZ2 0.02 0.00 -0.15 -0.04 7.44 7.27 2d87A12 TRP 35 HZ3 -0.17 0.14 -0.22 -0.04 7.13 6.84 2d87A12 TRP 35 HH2 0.10 0.07 -0.11 -0.04 7.19 7.21 2d87A12 SER 36 H 0.30 -0.06 -0.21 -0.55 8.46 7.94 2d87A12 SER 36 HA 0.47 0.07 0.26 -0.75 4.49 4.54 2d87A12 SER 36 HB2 0.17 0.24 0.11 -0.04 3.95 4.42 2d87A12 SER 36 HB3 0.21 -0.04 0.23 -0.04 3.93 4.29 2d87A12 ASP 37 H 0.13 -0.05 -0.99 -0.55 8.40 6.94 2d87A12 ASP 37 HA 0.11 0.08 0.36 -0.75 4.63 4.42 2d87A12 ASP 37 HB2 0.03 0.06 0.04 -0.04 2.71 2.79 2d87A12 ASP 37 HB3 0.03 -0.20 0.09 -0.04 2.70 2.57 2d87A12 GLY 38 H 0.10 0.11 -0.05 -0.55 8.43 8.05 2d87A12 GLY 38 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 2d87A12 GLY 38 HA3 0.20 0.30 0.85 -0.51 4.01 4.86 2d87A12 MET 39 H 0.04 0.31 -0.07 -0.55 8.47 8.19 2d87A12 MET 39 HA 0.09 0.05 0.31 -0.75 4.52 4.20 2d87A12 MET 39 HB2 0.09 0.04 0.03 -0.04 2.15 2.26 2d87A12 MET 39 HB3 0.29 0.05 -0.06 -0.04 2.03 2.27 2d87A12 MET 39 HG2 -0.07 0.02 -0.01 -0.04 2.63 2.53 2d87A12 MET 39 HG3 -0.34 0.06 -0.06 -0.04 2.56 2.18 2d87A12 MET 39 HE3 -0.25 0.03 -0.20 -0.04 2.10 1.64 2d87A12 ALA 40 H -0.01 0.04 -0.41 -0.55 8.40 7.48 2d87A12 ALA 40 HA -0.17 0.08 0.26 -0.75 4.34 3.75 2d87A12 ALA 40 HB3 -0.37 0.02 0.04 -0.04 1.41 1.05 2d87A12 PHE 41 H 0.05 0.28 -0.16 -0.55 8.34 7.95 2d87A12 PHE 41 HA 0.20 -0.00 0.35 -0.75 4.62 4.41 2d87A12 PHE 41 HB2 -0.41 0.17 0.08 -0.04 3.15 2.95 2d87A12 PHE 41 HB3 -0.43 0.02 -0.05 -0.04 3.06 2.56 2d87A12 PHE 41 HD2 -0.61 0.08 -0.03 -0.04 7.28 6.68 2d87A12 PHE 41 HE2 -0.28 -0.01 -0.09 -0.04 7.38 6.97 2d87A12 PHE 41 HZ -0.31 -0.07 -0.06 -0.04 7.32 6.84 2d87A12 CYS 42 H 0.12 0.25 -0.20 -0.55 8.50 8.11 2d87A12 CYS 42 HA 0.15 -0.00 0.37 -0.75 4.58 4.35 2d87A12 CYS 42 HB2 0.29 0.05 0.20 -0.04 2.97 3.48 2d87A12 CYS 42 HB3 0.58 -0.00 -0.03 -0.04 2.97 3.47 2d87A12 ALA 43 H 0.18 0.64 -0.00 -0.55 8.40 8.67 2d87A12 ALA 43 HA -0.79 -0.03 0.27 -0.75 4.34 3.03 2d87A12 ALA 43 HB3 -1.08 0.02 -0.02 -0.04 1.41 0.29 2d87A12 LEU 44 H -0.14 0.45 -0.34 -0.55 8.37 7.79 2d87A12 LEU 44 HA -0.28 0.03 0.29 -0.75 4.35 3.63 2d87A12 LEU 44 HB2 0.20 -0.03 0.07 -0.04 1.64 1.84 2d87A12 LEU 44 HB3 0.26 0.16 0.13 -0.04 1.64 2.15 2d87A12 LEU 44 HG 0.60 0.03 -0.22 -0.04 1.64 2.01 2d87A12 LEU 44 HD13 0.26 -0.01 0.01 -0.04 0.93 1.15 2d87A12 LEU 44 HD23 0.59 -0.04 -0.06 -0.04 0.89 1.34 2d87A12 VAL 45 H 0.09 0.51 -0.11 -0.55 8.24 8.18 2d87A12 VAL 45 HA 0.32 -0.02 0.45 -0.75 4.13 4.12 2d87A12 VAL 45 HB 0.26 0.02 0.20 -0.04 2.12 2.56 2d87A12 VAL 45 HG13 0.43 -0.03 -0.16 -0.04 0.97 1.17 2d87A12 VAL 45 HG23 0.13 0.03 0.04 -0.04 0.95 1.11 2d87A12 HIS 46 H 0.48 0.65 0.02 -0.55 8.41 9.01 2d87A12 HIS 46 HA 0.22 0.14 0.07 -0.75 4.63 4.31 2d87A12 HIS 46 HB2 -0.00 -0.07 -0.08 -0.04 3.26 3.07 2d87A12 HIS 46 HB3 -0.08 0.08 -0.04 -0.04 3.20 3.12 2d87A12 HIS 46 HD2 -0.11 0.06 -0.17 -0.04 6.97 6.71 2d87A12 HIS 46 HE1 -0.13 -0.00 0.10 -0.04 7.75 7.67 2d87A12 ASN 47 H -0.18 0.43 -0.69 -0.55 8.53 7.54 2d87A12 ASN 47 HA -0.11 -0.06 0.31 -0.75 4.76 4.15 2d87A12 ASN 47 HB2 -0.21 0.09 0.04 -0.04 2.88 2.76 2d87A12 ASN 47 HB3 -0.78 0.06 0.05 -0.04 2.79 2.08 2d87A12 ASN 47 HD21 -0.05 -0.08 0.14 -0.04 7.03 7.01 2d87A12 ASN 47 HD22 0.03 -0.09 0.10 -0.04 7.74 7.74 2d87A12 PHE 48 H -0.80 0.47 -0.09 -0.55 8.34 7.37 2d87A12 PHE 48 HA -0.25 0.03 0.55 -0.75 4.62 4.20 2d87A12 PHE 48 HB2 -0.45 -0.05 0.10 -0.04 3.15 2.71 2d87A12 PHE 48 HB3 -0.57 -0.09 0.06 -0.04 3.06 2.42 2d87A12 PHE 48 HD2 0.30 -0.04 0.00 -0.04 7.28 7.51 2d87A12 PHE 48 HE2 0.28 -0.12 -0.12 -0.04 7.38 7.38 2d87A12 PHE 48 HZ 0.32 -0.15 -0.06 -0.04 7.32 7.38 2d87A12 PHE 49 H 0.25 0.43 -0.13 -0.55 8.34 8.33 2d87A12 PHE 49 HA 0.08 0.19 0.94 -0.75 4.62 5.07 2d87A12 PHE 49 HB2 0.43 -0.02 0.10 -0.04 3.15 3.62 2d87A12 PHE 49 HB3 0.30 -0.10 0.07 -0.04 3.06 3.28 2d87A12 PHE 49 HD2 0.11 0.01 -0.04 -0.04 7.28 7.32 2d87A12 PHE 49 HE2 0.12 -0.00 -0.05 -0.04 7.38 7.41 2d87A12 PHE 49 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2d87A12 PRO 50 HA -0.93 0.07 0.49 -0.51 4.44 3.57 2d87A12 PRO 50 HB2 -0.23 -0.08 -0.03 -0.04 2.28 1.90 2d87A12 PRO 50 HB3 -0.67 0.10 0.06 -0.04 2.02 1.48 2d87A12 PRO 50 HG2 -0.06 -0.15 0.11 -0.04 2.03 1.89 2d87A12 PRO 50 HG3 -0.14 0.09 0.06 -0.04 2.03 2.00 2d87A12 PRO 50 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 2d87A12 PRO 50 HD3 -0.14 0.43 -0.31 -0.04 3.65 3.60 2d87A12 GLU 51 H 0.05 0.18 -0.04 -0.55 8.60 8.25 2d87A12 GLU 51 HA 0.07 0.06 0.35 -0.75 4.29 4.02 2d87A12 GLU 51 HB2 0.09 0.00 -0.02 -0.04 2.09 2.13 2d87A12 GLU 51 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 2d87A12 GLU 51 HG2 0.15 0.00 0.06 -0.04 2.34 2.51 2d87A12 GLU 51 HG3 0.21 0.05 -0.14 -0.04 2.34 2.41 2d87A12 ALA 52 H 0.29 0.04 -0.40 -0.55 8.40 7.78 2d87A12 ALA 52 HA 0.22 -0.02 0.28 -0.75 4.34 4.06 2d87A12 ALA 52 HB3 0.42 0.00 0.01 -0.04 1.41 1.80 2d87A12 PHE 53 H 0.32 0.37 -0.52 -0.55 8.34 7.96 2d87A12 PHE 53 HA 0.11 0.06 0.57 -0.75 4.62 4.61 2d87A12 PHE 53 HB2 0.10 -0.09 0.06 -0.04 3.15 3.18 2d87A12 PHE 53 HB3 0.11 0.03 -0.31 -0.04 3.06 2.85 2d87A12 PHE 53 HD2 0.17 0.02 -0.14 -0.04 7.28 7.29 2d87A12 PHE 53 HE2 0.22 -0.02 -0.17 -0.04 7.38 7.37 2d87A12 PHE 53 HZ 0.23 0.02 -0.08 -0.04 7.32 7.44 2d87A12 ASP 54 H 0.16 0.08 0.12 -0.55 8.40 8.20 2d87A12 ASP 54 HA -0.05 0.21 0.69 -0.75 4.63 4.73 2d87A12 ASP 54 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 2d87A12 ASP 54 HB3 0.00 -0.16 -0.01 -0.04 2.70 2.50 2d87A12 TYR 55 H -0.17 0.16 0.17 -0.55 8.29 7.90 2d87A12 TYR 55 HA -0.20 0.19 0.67 -0.75 4.56 4.47 2d87A12 TYR 55 HB2 -1.21 0.13 0.05 -0.04 3.06 1.99 2d87A12 TYR 55 HB3 -0.37 -0.10 0.16 -0.04 2.98 2.63 2d87A12 TYR 55 HD2 -0.05 0.01 -0.12 -0.04 7.15 6.95 2d87A12 TYR 55 HE2 0.10 -0.06 -0.07 -0.04 6.85 6.77 2d87A12 GLY 56 H 0.01 0.13 0.12 -0.55 8.43 8.14 2d87A12 GLY 56 HA2 -0.09 0.11 0.33 -0.51 4.01 3.85 2d87A12 GLY 56 HA3 -0.01 0.03 0.31 -0.51 4.01 3.82 2d87A12 GLN 57 H -0.03 -0.12 -0.91 -0.55 8.47 6.86 2d87A12 GLN 57 HA -0.01 0.07 0.38 -0.75 4.36 4.05 2d87A12 GLN 57 HB2 0.02 -0.05 -0.14 -0.04 2.15 1.94 2d87A12 GLN 57 HB3 0.03 0.01 -0.10 -0.04 2.02 1.91 2d87A12 GLN 57 HG2 0.01 -0.05 -0.07 -0.04 2.40 2.25 2d87A12 GLN 57 HG3 0.03 0.00 -0.02 -0.04 2.39 2.37 2d87A12 GLN 57 HE21 0.02 0.00 -0.02 -0.04 6.97 6.94 2d87A12 GLN 57 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 2d87A12 LEU 58 H -0.05 0.36 -0.25 -0.55 8.37 7.88 2d87A12 LEU 58 HA -0.00 0.00 0.47 -0.75 4.35 4.07 2d87A12 LEU 58 HB2 -0.11 0.09 -0.00 -0.04 1.64 1.58 2d87A12 LEU 58 HB3 -0.00 -0.13 0.07 -0.04 1.64 1.54 2d87A12 LEU 58 HG 0.11 0.14 0.07 -0.04 1.64 1.91 2d87A12 LEU 58 HD13 0.30 -0.02 -0.01 -0.04 0.93 1.16 2d87A12 LEU 58 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 2d87A12 SER 59 H -0.03 0.08 0.17 -0.55 8.46 8.13 2d87A12 SER 59 HA -0.09 0.31 0.87 -0.75 4.49 4.83 2d87A12 SER 59 HB2 -0.02 -0.08 0.05 -0.04 3.95 3.85 2d87A12 SER 59 HB3 -0.04 -0.12 0.06 -0.04 3.93 3.79 2d87A12 PRO 60 HA -0.10 0.09 0.43 -0.51 4.44 4.34 2d87A12 PRO 60 HB2 -0.10 0.07 -0.03 -0.04 2.28 2.18 2d87A12 PRO 60 HB3 -0.25 0.06 0.08 -0.04 2.02 1.87 2d87A12 PRO 60 HG2 -0.07 -0.03 0.13 -0.04 2.03 2.01 2d87A12 PRO 60 HG3 -0.13 0.10 0.08 -0.04 2.03 2.04 2d87A12 PRO 60 HD2 -0.07 0.10 0.24 -0.04 3.68 3.91 2d87A12 PRO 60 HD3 -0.14 0.24 0.17 -0.04 3.65 3.88 2d87A12 GLN 61 H -0.04 0.14 -0.04 -0.55 8.47 7.99 2d87A12 GLN 61 HA -0.01 0.10 0.32 -0.75 4.36 4.02 2d87A12 GLN 61 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 2d87A12 GLN 61 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 2d87A12 GLN 61 HG2 -0.01 0.04 0.06 -0.04 2.40 2.45 2d87A12 GLN 61 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 2d87A12 GLN 61 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 2d87A12 GLN 61 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2d87A12 ASN 62 H -0.01 0.07 -0.91 -0.55 8.53 7.14 2d87A12 ASN 62 HA 0.01 0.02 0.59 -0.75 4.76 4.63 2d87A12 ASN 62 HB2 0.01 0.27 0.15 -0.04 2.88 3.26 2d87A12 ASN 62 HB3 0.03 -0.27 0.06 -0.04 2.79 2.56 2d87A12 ASN 62 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.01 2d87A12 ASN 62 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 2d87A12 ARG 63 H 0.02 0.21 0.28 -0.55 8.46 8.42 2d87A12 ARG 63 HA 0.12 0.36 0.62 -0.75 4.34 4.68 2d87A12 ARG 63 HB2 -0.03 -0.12 0.10 -0.04 1.90 1.81 2d87A12 ARG 63 HB3 -0.03 0.12 0.11 -0.04 1.80 1.97 2d87A12 ARG 63 HG2 0.03 0.11 0.07 -0.04 1.67 1.84 2d87A12 ARG 63 HG3 0.02 0.11 0.09 -0.04 1.67 1.85 2d87A12 ARG 63 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2d87A12 ARG 63 HD3 0.00 0.01 0.06 -0.04 3.22 3.24 2d87A12 ARG 64 H 0.02 0.03 -0.02 -0.55 8.46 7.95 2d87A12 ARG 64 HA 0.00 0.17 0.60 -0.75 4.34 4.36 2d87A12 ARG 64 HB2 0.01 -0.07 0.17 -0.04 1.90 1.97 2d87A12 ARG 64 HB3 0.01 0.02 -0.00 -0.04 1.80 1.79 2d87A12 ARG 64 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 2d87A12 ARG 64 HG3 -0.04 0.02 -0.03 -0.04 1.67 1.57 2d87A12 ARG 64 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 2d87A12 ARG 64 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2d87A12 GLN 65 H 0.04 0.12 0.01 -0.55 8.47 8.10 2d87A12 GLN 65 HA 0.03 0.01 0.32 -0.75 4.36 3.98 2d87A12 GLN 65 HB2 0.03 -0.01 0.13 -0.04 2.15 2.26 2d87A12 GLN 65 HB3 0.04 0.08 0.04 -0.04 2.02 2.13 2d87A12 GLN 65 HG2 0.03 0.06 0.01 -0.04 2.40 2.46 2d87A12 GLN 65 HG3 0.04 0.02 -0.07 -0.04 2.39 2.34 2d87A12 GLN 65 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 2d87A12 GLN 65 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 2d87A12 ASN 66 H 0.09 0.23 -0.48 -0.55 8.53 7.82 2d87A12 ASN 66 HA 0.04 0.01 0.23 -0.75 4.76 4.28 2d87A12 ASN 66 HB2 0.22 0.20 0.03 -0.04 2.88 3.28 2d87A12 ASN 66 HB3 0.08 -0.18 -0.38 -0.04 2.79 2.28 2d87A12 ASN 66 HD21 0.09 0.09 0.13 -0.04 7.03 7.29 2d87A12 ASN 66 HD22 -0.01 -0.03 0.13 -0.04 7.74 7.79 2d87A12 PHE 67 H 0.36 0.32 -0.33 -0.55 8.34 8.13 2d87A12 PHE 67 HA -0.30 0.02 0.44 -0.75 4.62 4.02 2d87A12 PHE 67 HB2 0.01 0.14 0.25 -0.04 3.15 3.50 2d87A12 PHE 67 HB3 0.04 -0.15 -0.02 -0.04 3.06 2.88 2d87A12 PHE 67 HD2 0.09 -0.01 0.02 -0.04 7.28 7.34 2d87A12 PHE 67 HE2 0.20 0.07 -0.21 -0.04 7.38 7.40 2d87A12 PHE 67 HZ 0.26 -0.05 -0.23 -0.04 7.32 7.26 2d87A12 GLU 68 H 0.13 0.64 -0.04 -0.55 8.60 8.79 2d87A12 GLU 68 HA 0.15 -0.04 0.35 -0.75 4.29 4.00 2d87A12 GLU 68 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 2d87A12 GLU 68 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 2d87A12 GLU 68 HG2 0.09 -0.06 -0.03 -0.04 2.34 2.30 2d87A12 GLU 68 HG3 0.06 -0.02 -0.42 -0.04 2.34 1.92 2d87A12 VAL 69 H -0.03 0.45 0.03 -0.55 8.24 8.13 2d87A12 VAL 69 HA -0.13 -0.05 0.29 -0.75 4.13 3.49 2d87A12 VAL 69 HB -0.13 0.07 0.01 -0.04 2.12 2.03 2d87A12 VAL 69 HG13 -0.45 0.00 -0.16 -0.04 0.97 0.32 2d87A12 VAL 69 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 2d87A12 ALA 70 H -0.25 0.37 -0.41 -0.55 8.40 7.56 2d87A12 ALA 70 HA -0.33 0.01 0.25 -0.75 4.34 3.52 2d87A12 ALA 70 HB3 -0.43 0.10 -0.10 -0.04 1.41 0.94 2d87A12 PHE 71 H -0.41 0.55 -0.11 -0.55 8.34 7.82 2d87A12 PHE 71 HA -0.13 0.00 0.48 -0.75 4.62 4.21 2d87A12 PHE 71 HB2 -0.14 0.03 0.23 -0.04 3.15 3.24 2d87A12 PHE 71 HB3 -0.11 -0.06 0.02 -0.04 3.06 2.86 2d87A12 PHE 71 HD2 -0.26 -0.02 -0.11 -0.04 7.28 6.86 2d87A12 PHE 71 HE2 -1.16 -0.07 -0.07 -0.04 7.38 6.04 2d87A12 PHE 71 HZ -0.96 -0.07 -0.06 -0.04 7.32 6.19 2d87A12 SER 72 H 0.07 0.53 0.09 -0.55 8.46 8.60 2d87A12 SER 72 HA 0.01 -0.02 0.33 -0.75 4.49 4.06 2d87A12 SER 72 HB2 -0.04 -0.00 -0.02 -0.04 3.95 3.84 2d87A12 SER 72 HB3 -0.02 0.02 -0.06 -0.04 3.93 3.83 2d87A12 SER 73 H -0.13 0.53 -0.07 -0.55 8.46 8.25 2d87A12 SER 73 HA -0.10 -0.02 0.28 -0.75 4.49 3.90 2d87A12 SER 73 HB2 -0.30 0.15 -0.04 -0.04 3.95 3.72 2d87A12 SER 73 HB3 -0.04 -0.05 -0.09 -0.04 3.93 3.71 2d87A12 ALA 74 H -0.02 0.39 -0.69 -0.55 8.40 7.53 2d87A12 ALA 74 HA 0.12 0.03 0.56 -0.75 4.34 4.30 2d87A12 ALA 74 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 2d87A12 GLU 75 H 0.04 0.63 0.18 -0.55 8.60 8.90 2d87A12 GLU 75 HA 0.05 -0.28 0.41 -0.75 4.29 3.72 2d87A12 GLU 75 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 2d87A12 GLU 75 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 2d87A12 GLU 75 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2d87A12 GLU 75 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2d87A12 THR 76 H -0.13 0.31 -1.02 -0.55 8.28 6.89 2d87A12 THR 76 HA -0.12 -0.00 0.35 -0.75 4.39 3.87 2d87A12 THR 76 HB -0.75 0.09 0.21 -0.04 4.32 3.83 2d87A12 THR 76 HG23 -0.28 -0.02 -0.06 -0.04 1.22 0.82 2d87A12 HIS 77 H -0.60 0.23 0.11 -0.55 8.41 7.61 2d87A12 HIS 77 HA -0.04 0.22 0.88 -0.75 4.63 4.93 2d87A12 HIS 77 HB2 -0.07 0.02 0.06 -0.04 3.26 3.23 2d87A12 HIS 77 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 2d87A12 HIS 77 HD2 -0.82 0.03 0.08 -0.04 6.97 6.21 2d87A12 HIS 77 HE1 0.06 -0.10 0.02 -0.04 7.75 7.69 2d87A12 ALA 78 H 0.03 0.44 0.12 -0.55 8.40 8.45 2d87A12 ALA 78 HA 0.07 0.15 0.67 -0.75 4.34 4.48 2d87A12 ALA 78 HB3 0.23 -0.06 0.01 -0.04 1.41 1.54 2d87A12 ASP 79 H 0.04 0.15 -0.29 -0.55 8.40 7.75 2d87A12 ASP 79 HA 0.03 0.09 0.33 -0.75 4.63 4.33 2d87A12 ASP 79 HB2 0.02 0.05 -0.26 -0.04 2.71 2.48 2d87A12 ASP 79 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2d87A12 CYS 80 H 0.13 -0.03 -0.40 -0.55 8.50 7.64 2d87A12 CYS 80 HA 0.09 0.22 0.45 -0.75 4.58 4.60 2d87A12 CYS 80 HB2 0.43 0.06 -0.09 -0.04 2.97 3.33 2d87A12 CYS 80 HB3 0.21 -0.08 -0.06 -0.04 2.97 3.00 2d87A12 PRO 81 HA 0.00 0.09 0.36 -0.51 4.44 4.39 2d87A12 PRO 81 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 2d87A12 PRO 81 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2d87A12 PRO 81 HG2 0.01 -0.08 0.08 -0.04 2.03 2.00 2d87A12 PRO 81 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2d87A12 PRO 81 HD2 0.04 0.03 0.10 -0.04 3.68 3.81 2d87A12 PRO 81 HD3 0.02 0.30 0.20 -0.04 3.65 4.13 2d87A12 GLN 82 H -0.01 0.35 0.23 -0.55 8.47 8.50 2d87A12 GLN 82 HA -0.11 -0.11 0.27 -0.75 4.36 3.66 2d87A12 GLN 82 HB2 -0.08 0.01 0.15 -0.04 2.15 2.19 2d87A12 GLN 82 HB3 -0.21 0.02 -0.01 -0.04 2.02 1.78 2d87A12 GLN 82 HG2 -0.19 -0.07 -0.00 -0.04 2.40 2.09 2d87A12 GLN 82 HG3 -0.03 0.17 0.07 -0.04 2.39 2.56 2d87A12 GLN 82 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.80 2d87A12 GLN 82 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 2d87A12 LEU 83 H -0.06 -0.03 0.22 -0.55 8.37 7.95 2d87A12 LEU 83 HA -0.06 0.20 0.79 -0.75 4.35 4.53 2d87A12 LEU 83 HB2 0.03 -0.21 0.19 -0.04 1.64 1.61 2d87A12 LEU 83 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 2d87A12 LEU 83 HG 0.07 0.14 0.11 -0.04 1.64 1.92 2d87A12 LEU 83 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 2d87A12 LEU 83 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2d87A12 LEU 84 H -0.20 0.01 0.11 -0.55 8.37 7.75 2d87A12 LEU 84 HA -0.10 0.04 0.34 -0.75 4.35 3.87 2d87A12 LEU 84 HB2 -0.49 0.02 -0.03 -0.04 1.64 1.09 2d87A12 LEU 84 HB3 -0.07 -0.03 -0.00 -0.04 1.64 1.50 2d87A12 LEU 84 HG -0.10 -0.03 0.06 -0.04 1.64 1.53 2d87A12 LEU 84 HD13 -0.20 0.02 -0.02 -0.04 0.93 0.69 2d87A12 LEU 84 HD23 0.04 0.00 -0.18 -0.04 0.89 0.71 2d87A12 ASP 85 H -0.08 0.12 0.05 -0.55 8.40 7.94 2d87A12 ASP 85 HA -0.13 0.29 0.90 -0.75 4.63 4.93 2d87A12 ASP 85 HB2 -0.06 -0.01 0.18 -0.04 2.71 2.79 2d87A12 ASP 85 HB3 -0.06 -0.11 0.12 -0.04 2.70 2.61 2d87A12 THR 86 H -0.11 0.35 -0.13 -0.55 8.28 7.84 2d87A12 THR 86 HA 0.01 0.08 0.28 -0.75 4.39 4.01 2d87A12 THR 86 HB 0.01 -0.02 0.04 -0.04 4.32 4.30 2d87A12 THR 86 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2d87A12 GLU 87 H -0.05 0.12 -0.27 -0.55 8.60 7.85 2d87A12 GLU 87 HA -0.06 0.05 0.34 -0.75 4.29 3.88 2d87A12 GLU 87 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 2d87A12 GLU 87 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 2d87A12 GLU 87 HG2 -0.03 0.00 0.04 -0.04 2.34 2.31 2d87A12 GLU 87 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 2d87A12 ASP 88 H -0.05 0.28 -0.21 -0.55 8.40 7.88 2d87A12 ASP 88 HA -0.04 0.07 0.56 -0.75 4.63 4.47 2d87A12 ASP 88 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 2d87A12 ASP 88 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.64 2d87A12 MET 89 H -0.07 0.41 -0.15 -0.55 8.47 8.11 2d87A12 MET 89 HA -0.01 -0.01 0.35 -0.75 4.52 4.09 2d87A12 MET 89 HB2 -0.25 0.06 0.09 -0.04 2.15 2.01 2d87A12 MET 89 HB3 -0.05 0.03 -0.05 -0.04 2.03 1.92 2d87A12 MET 89 HG2 0.07 -0.06 -0.10 -0.04 2.63 2.51 2d87A12 MET 89 HG3 0.01 0.00 -0.62 -0.04 2.56 1.91 2d87A12 MET 89 HE3 0.36 -0.00 -0.06 -0.04 2.10 2.35 2d87A12 VAL 90 H -0.18 0.59 -0.14 -0.55 8.24 7.96 2d87A12 VAL 90 HA -0.23 0.09 0.31 -0.75 4.13 3.55 2d87A12 VAL 90 HB -0.10 0.08 0.13 -0.04 2.12 2.18 2d87A12 VAL 90 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2d87A12 VAL 90 HG23 -0.20 -0.05 -0.10 -0.04 0.95 0.55 2d87A12 ARG 91 H -0.06 0.21 -0.08 -0.55 8.46 7.97 2d87A12 ARG 91 HA -0.03 0.01 0.33 -0.75 4.34 3.90 2d87A12 ARG 91 HB2 -0.02 -0.04 0.00 -0.04 1.90 1.80 2d87A12 ARG 91 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.81 2d87A12 ARG 91 HG2 -0.04 0.16 0.21 -0.04 1.67 1.96 2d87A12 ARG 91 HG3 -0.02 0.07 0.08 -0.04 1.67 1.76 2d87A12 ARG 91 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.16 2d87A12 ARG 91 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.13 2d87A12 LEU 92 H -0.03 0.34 -0.35 -0.55 8.37 7.79 2d87A12 LEU 92 HA 0.01 -0.12 0.40 -0.75 4.35 3.89 2d87A12 LEU 92 HB2 0.01 0.10 0.13 -0.04 1.64 1.83 2d87A12 LEU 92 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.55 2d87A12 LEU 92 HG -0.01 0.02 0.11 -0.04 1.64 1.71 2d87A12 LEU 92 HD13 0.00 -0.10 -0.11 -0.04 0.93 0.67 2d87A12 LEU 92 HD23 0.01 -0.04 0.04 -0.04 0.89 0.86 2d87A12 ARG 93 H 0.03 0.05 0.25 -0.55 8.46 8.23 2d87A12 ARG 93 HA 0.03 0.11 0.38 -0.75 4.34 4.10 2d87A12 ARG 93 HB2 0.03 0.01 0.19 -0.04 1.90 2.09 2d87A12 ARG 93 HB3 0.05 -0.09 0.13 -0.04 1.80 1.85 2d87A12 ARG 93 HG2 0.04 -0.06 0.00 -0.04 1.67 1.62 2d87A12 ARG 93 HG3 0.06 0.01 -0.19 -0.04 1.67 1.50 2d87A12 ARG 93 HD2 0.04 -0.03 0.05 -0.04 3.22 3.23 2d87A12 ARG 93 HD3 0.03 0.09 0.13 -0.04 3.22 3.43 2d87A12 GLU 94 H 0.07 0.02 -0.41 -0.55 8.60 7.73 2d87A12 GLU 94 HA 0.14 0.17 0.67 -0.75 4.29 4.52 2d87A12 GLU 94 HB2 0.16 0.25 0.06 -0.04 2.09 2.53 2d87A12 GLU 94 HB3 0.11 0.03 -0.21 -0.04 1.99 1.88 2d87A12 GLU 94 HG2 0.10 -0.09 -0.05 -0.04 2.34 2.26 2d87A12 GLU 94 HG3 0.15 0.01 -0.24 -0.04 2.34 2.23 2d87A12 PRO 95 HA 0.12 0.03 0.46 -0.51 4.44 4.54 2d87A12 PRO 95 HB2 0.23 -0.06 -0.10 -0.04 2.28 2.31 2d87A12 PRO 95 HB3 0.29 0.04 0.05 -0.04 2.02 2.36 2d87A12 PRO 95 HG2 0.32 0.00 0.01 -0.04 2.03 2.32 2d87A12 PRO 95 HG3 0.42 -0.02 -0.04 -0.04 2.03 2.35 2d87A12 PRO 95 HD2 0.24 0.24 0.37 -0.04 3.68 4.49 2d87A12 PRO 95 HD3 0.26 0.26 0.17 -0.04 3.65 4.31 2d87A12 ASP 96 H 0.05 0.12 0.18 -0.55 8.40 8.20 2d87A12 ASP 96 HA 0.04 0.13 0.54 -0.75 4.63 4.58 2d87A12 ASP 96 HB2 -0.08 0.00 0.23 -0.04 2.71 2.82 2d87A12 ASP 96 HB3 -0.29 -0.13 0.07 -0.04 2.70 2.31 2d87A12 TRP 97 H 0.31 0.24 0.31 -0.55 7.97 8.28 2d87A12 TRP 97 HA 0.18 0.20 0.48 -0.75 4.62 4.73 2d87A12 TRP 97 HB2 0.14 -0.06 0.05 -0.04 3.23 3.33 2d87A12 TRP 97 HB3 0.17 0.15 0.16 -0.04 3.23 3.68 2d87A12 TRP 97 HD1 0.08 0.08 0.14 -0.04 7.22 7.48 2d87A12 TRP 97 HE1 0.04 0.06 0.04 -0.04 10.20 10.30 2d87A12 TRP 97 HE3 -0.05 -0.01 -0.25 -0.04 7.59 7.23 2d87A12 TRP 97 HZ2 0.01 0.05 0.01 -0.04 7.44 7.47 2d87A12 TRP 97 HZ3 -0.13 0.02 -0.02 -0.04 7.13 6.96 2d87A12 TRP 97 HH2 -0.03 0.04 0.00 -0.04 7.19 7.16 2d87A12 LYS 98 H -1.61 0.09 -0.21 -0.55 8.42 6.14 2d87A12 LYS 98 HA -0.40 0.06 0.32 -0.75 4.32 3.55 2d87A12 LYS 98 HB2 -0.72 -0.06 0.04 -0.04 1.87 1.09 2d87A12 LYS 98 HB3 -0.46 0.07 -0.02 -0.04 1.79 1.34 2d87A12 LYS 98 HG2 -1.59 0.03 0.04 -0.04 1.46 -0.10 2d87A12 LYS 98 HG3 -3.14 -0.05 0.06 -0.04 1.46 -1.71 2d87A12 LYS 98 HD2 -0.53 -0.00 0.02 -0.04 1.69 1.13 2d87A12 LYS 98 HD3 -0.38 0.04 0.00 -0.04 1.68 1.30 2d87A12 LYS 98 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.84 2d87A12 LYS 98 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 2d87A12 CYS 99 H -0.20 0.19 -0.32 -0.55 8.50 7.63 2d87A12 CYS 99 HA -0.03 0.10 0.51 -0.75 4.58 4.42 2d87A12 CYS 99 HB2 -0.02 0.08 0.20 -0.04 2.97 3.18 2d87A12 CYS 99 HB3 -0.01 -0.05 -0.01 -0.04 2.97 2.87 2d87A12 VAL 100 H 0.07 0.48 0.02 -0.55 8.24 8.26 2d87A12 VAL 100 HA 0.11 -0.03 0.32 -0.75 4.13 3.78 2d87A12 VAL 100 HB 0.20 0.06 0.10 -0.04 2.12 2.45 2d87A12 VAL 100 HG13 -0.21 -0.03 -0.11 -0.04 0.97 0.58 2d87A12 VAL 100 HG23 0.17 0.01 -0.19 -0.04 0.95 0.90 2d87A12 TYR 101 H 0.17 0.69 -0.10 -0.55 8.29 8.50 2d87A12 TYR 101 HA -0.36 -0.03 0.32 -0.75 4.56 3.73 2d87A12 TYR 101 HB2 -0.23 -0.09 0.07 -0.04 3.06 2.78 2d87A12 TYR 101 HB3 0.02 0.19 0.05 -0.04 2.98 3.20 2d87A12 TYR 101 HD2 -0.17 0.07 -0.07 -0.04 7.15 6.94 2d87A12 TYR 101 HE2 -0.04 -0.03 -0.26 -0.04 6.85 6.48 2d87A12 THR 102 H 0.12 0.36 -0.40 -0.55 8.28 7.81 2d87A12 THR 102 HA -0.18 -0.01 0.43 -0.75 4.39 3.88 2d87A12 THR 102 HB 0.04 0.05 0.27 -0.04 4.32 4.63 2d87A12 THR 102 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 2d87A12 TYR 103 H 0.12 0.46 0.05 -0.55 8.29 8.37 2d87A12 TYR 103 HA 0.00 0.01 0.39 -0.75 4.56 4.21 2d87A12 TYR 103 HB2 -0.00 -0.11 0.13 -0.04 3.06 3.04 2d87A12 TYR 103 HB3 0.05 0.13 0.16 -0.04 2.98 3.28 2d87A12 TYR 103 HD2 0.06 -0.03 -0.08 -0.04 7.15 7.06 2d87A12 TYR 103 HE2 0.01 0.04 -0.10 -0.04 6.85 6.76 2d87A12 ILE 104 H 0.12 0.51 -0.19 -0.55 8.25 8.15 2d87A12 ILE 104 HA 0.18 -0.00 0.32 -0.75 4.18 3.92 2d87A12 ILE 104 HB -0.12 0.16 0.05 -0.04 1.89 1.94 2d87A12 ILE 104 HG12 0.05 0.15 -0.00 -0.04 1.49 1.66 2d87A12 ILE 104 HG13 0.06 -0.08 -0.10 -0.04 1.21 1.06 2d87A12 ILE 104 HG23 0.29 -0.01 -0.10 -0.04 0.93 1.07 2d87A12 ILE 104 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2d87A12 GLN 105 H -0.25 0.45 -0.31 -0.55 8.47 7.82 2d87A12 GLN 105 HA -0.24 0.00 0.49 -0.75 4.36 3.86 2d87A12 GLN 105 HB2 -0.54 -0.05 0.10 -0.04 2.15 1.61 2d87A12 GLN 105 HB3 -0.31 0.15 0.26 -0.04 2.02 2.08 2d87A12 GLN 105 HG2 -0.16 -0.05 -0.02 -0.04 2.40 2.13 2d87A12 GLN 105 HG3 -0.14 0.03 -0.29 -0.04 2.39 1.95 2d87A12 GLN 105 HE21 -0.09 0.02 -0.03 -0.04 6.97 6.83 2d87A12 GLN 105 HE22 -0.12 -0.02 -0.01 -0.04 7.69 7.50 2d87A12 GLU 106 H -0.12 0.68 0.10 -0.55 8.60 8.72 2d87A12 GLU 106 HA -0.07 0.02 0.40 -0.75 4.29 3.89 2d87A12 GLU 106 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.05 2d87A12 GLU 106 HB3 -0.10 -0.01 0.17 -0.04 1.99 2.01 2d87A12 GLU 106 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2d87A12 GLU 106 HG3 -0.03 0.02 -0.18 -0.04 2.34 2.10 2d87A12 PHE 107 H -0.14 0.72 0.02 -0.55 8.34 8.38 2d87A12 PHE 107 HA -0.16 0.03 0.37 -0.75 4.62 4.10 2d87A12 PHE 107 HB2 -0.72 -0.03 0.05 -0.04 3.15 2.42 2d87A12 PHE 107 HB3 -0.20 0.03 0.06 -0.04 3.06 2.91 2d87A12 PHE 107 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 2d87A12 PHE 107 HE2 0.22 0.02 -0.05 -0.04 7.38 7.52 2d87A12 PHE 107 HZ 0.56 0.04 -0.00 -0.04 7.32 7.88 2d87A12 TYR 108 H 0.05 0.46 -0.19 -0.55 8.29 8.06 2d87A12 TYR 108 HA -0.40 -0.04 0.35 -0.75 4.56 3.71 2d87A12 TYR 108 HB2 -0.43 0.10 0.19 -0.04 3.06 2.89 2d87A12 TYR 108 HB3 -0.32 0.13 0.19 -0.04 2.98 2.94 2d87A12 TYR 108 HD2 -1.34 0.04 -0.15 -0.04 7.15 5.65 2d87A12 TYR 108 HE2 -1.22 0.01 -0.07 -0.04 6.85 5.52 2d87A12 ARG 109 H -0.05 0.50 -0.33 -0.55 8.46 8.03 2d87A12 ARG 109 HA -0.08 -0.04 0.39 -0.75 4.34 3.85 2d87A12 ARG 109 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.94 2d87A12 ARG 109 HB3 -0.08 0.23 0.17 -0.04 1.80 2.08 2d87A12 ARG 109 HG2 -0.07 0.01 -0.11 -0.04 1.67 1.46 2d87A12 ARG 109 HG3 -0.06 -0.04 0.08 -0.04 1.67 1.60 2d87A12 ARG 109 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.13 2d87A12 ARG 109 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2d87A12 CYS 110 H -0.23 0.45 -0.16 -0.55 8.50 8.02 2d87A12 CYS 110 HA -0.14 0.01 0.46 -0.75 4.58 4.15 2d87A12 CYS 110 HB2 -0.47 0.09 0.24 -0.04 2.97 2.79 2d87A12 CYS 110 HB3 -0.17 0.01 0.06 -0.04 2.97 2.84 2d87A12 LEU 111 H -0.55 0.45 -0.01 -0.55 8.37 7.71 2d87A12 LEU 111 HA -0.28 0.02 0.37 -0.75 4.35 3.71 2d87A12 LEU 111 HB2 -0.59 0.11 0.14 -0.04 1.64 1.26 2d87A12 LEU 111 HB3 -0.42 -0.08 0.07 -0.04 1.64 1.17 2d87A12 LEU 111 HG -0.79 0.15 -0.00 -0.04 1.64 0.95 2d87A12 LEU 111 HD13 -0.69 -0.01 -0.03 -0.04 0.93 0.16 2d87A12 LEU 111 HD23 -0.88 -0.00 -0.00 -0.04 0.89 -0.03 2d87A12 VAL 112 H -0.39 0.44 -0.28 -0.55 8.24 7.46 2d87A12 VAL 112 HA -0.20 0.06 0.47 -0.75 4.13 3.71 2d87A12 VAL 112 HB -0.17 0.24 0.16 -0.04 2.12 2.30 2d87A12 VAL 112 HG13 -0.09 -0.01 -0.01 -0.04 0.97 0.81 2d87A12 VAL 112 HG23 -0.35 0.02 0.05 -0.04 0.95 0.63 2d87A12 GLN 113 H -0.15 0.45 -0.16 -0.55 8.47 8.06 2d87A12 GLN 113 HA -0.07 -0.00 0.49 -0.75 4.36 4.02 2d87A12 GLN 113 HB2 -0.08 0.17 0.28 -0.04 2.15 2.48 2d87A12 GLN 113 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.91 2d87A12 GLN 113 HG2 -0.06 -0.07 0.06 -0.04 2.40 2.30 2d87A12 GLN 113 HG3 -0.09 0.17 0.14 -0.04 2.39 2.57 2d87A12 GLN 113 HE21 -0.07 0.04 -0.08 -0.04 6.97 6.82 2d87A12 GLN 113 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.54 2d87A12 LYS 114 H -0.09 0.42 0.04 -0.55 8.42 8.23 2d87A12 LYS 114 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2d87A12 LYS 114 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.90 2d87A12 LYS 114 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.70 2d87A12 LYS 114 HG2 0.09 -0.03 -0.02 -0.04 1.46 1.45 2d87A12 LYS 114 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2d87A12 LYS 114 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2d87A12 LYS 114 HD3 -0.04 0.04 0.03 -0.04 1.68 1.66 2d87A12 LYS 114 HE2 0.09 -0.01 -0.07 -0.04 2.99 2.96 2d87A12 LYS 114 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 2d87A12 GLY 115 H -0.09 0.37 -0.39 -0.55 8.43 7.77 2d87A12 GLY 115 HA2 -0.06 0.09 0.23 -0.51 4.01 3.76 2d87A12 GLY 115 HA3 -0.04 0.12 0.78 -0.51 4.01 4.36 2d87A12 LEU 116 H -0.13 0.42 0.10 -0.55 8.37 8.22 2d87A12 LEU 116 HA -0.08 0.20 0.74 -0.75 4.35 4.46 2d87A12 LEU 116 HB2 -0.22 -0.10 0.12 -0.04 1.64 1.40 2d87A12 LEU 116 HB3 -0.15 -0.00 -0.02 -0.04 1.64 1.43 2d87A12 LEU 116 HG -0.12 0.02 -0.19 -0.04 1.64 1.31 2d87A12 LEU 116 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.43 2d87A12 LEU 116 HD23 -0.24 0.02 0.03 -0.04 0.89 0.66 2d87A12 VAL 117 H -0.18 0.07 -0.12 -0.55 8.24 7.46 2d87A12 VAL 117 HA 0.01 0.19 0.81 -0.75 4.13 4.39 2d87A12 VAL 117 HB -0.41 -0.02 0.01 -0.04 2.12 1.67 2d87A12 VAL 117 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2d87A12 VAL 117 HG23 -0.06 0.00 -0.13 -0.04 0.95 0.72 2d87A12 LYS 118 H 0.03 0.18 0.02 -0.55 8.42 8.10 2d87A12 LYS 118 HA -0.02 0.24 0.85 -0.75 4.32 4.63 2d87A12 LYS 118 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 2d87A12 LYS 118 HB3 -0.00 0.08 -0.06 -0.04 1.79 1.77 2d87A12 LYS 118 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 2d87A12 LYS 118 HG3 0.04 -0.04 0.15 -0.04 1.46 1.57 2d87A12 LYS 118 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2d87A12 LYS 118 HD3 0.01 0.07 -0.01 -0.04 1.68 1.71 2d87A12 LYS 118 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 2d87A12 LYS 118 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 2d87A12 THR 119 H -0.02 0.29 -0.09 -0.55 8.28 7.90 2d87A12 THR 119 HA 0.05 0.11 0.87 -0.75 4.39 4.67 2d87A12 THR 119 HB 0.10 -0.04 -0.06 -0.04 4.32 4.27 2d87A12 THR 119 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 2d87A12 LYS 120 H 0.02 0.11 0.12 -0.55 8.42 8.12 2d87A12 LYS 120 HA 0.00 0.15 0.55 -0.75 4.32 4.27 2d87A12 LYS 120 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2d87A12 LYS 120 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 2d87A12 LYS 120 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 2d87A12 LYS 120 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2d87A12 LYS 120 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 2d87A12 LYS 120 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 2d87A12 LYS 120 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2d87A12 LYS 120 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2d87A12 LYS 121 H 0.00 0.19 0.08 -0.55 8.42 8.13 2d87A12 LYS 121 HA -0.00 0.10 0.89 -0.75 4.32 4.55 2d87A12 LYS 121 HB2 -0.01 0.02 -0.00 -0.04 1.87 1.84 2d87A12 LYS 121 HB3 -0.00 0.07 0.12 -0.04 1.79 1.94 2d87A12 LYS 121 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 2d87A12 LYS 121 HG3 -0.00 -0.22 -0.19 -0.04 1.46 1.00 2d87A12 LYS 121 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 2d87A12 LYS 121 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2d87A12 LYS 121 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2d87A12 LYS 121 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2d87A12 SER 122 H -0.00 0.15 0.09 -0.55 8.46 8.15 2d87A12 SER 122 HA 0.00 0.03 0.28 -0.75 4.49 4.05 2d87A12 SER 122 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.98 2d87A12 SER 122 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2d87A12 SER 123 H -0.00 -0.02 -0.33 -0.55 8.46 7.57 2d87A12 SER 123 HA -0.00 0.12 0.85 -0.75 4.49 4.71 2d87A12 SER 123 HB2 -0.00 -0.07 -0.00 -0.04 3.95 3.83 2d87A12 SER 123 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 2d87A12 GLY 124 H -0.00 0.06 0.15 -0.55 8.43 8.09 2d87A12 GLY 124 HA2 -0.00 0.10 0.45 -0.51 4.01 4.05 2d87A12 GLY 124 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2d87A12 PRO 125 HA -0.01 0.06 0.42 -0.51 4.44 4.41 2d87A12 PRO 125 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 2d87A12 PRO 125 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2d87A12 PRO 125 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2d87A12 PRO 125 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2d87A12 PRO 125 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 2d87A12 PRO 125 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 2d87A12 SER 126 H -0.01 0.17 0.11 -0.55 8.46 8.19 2d87A12 SER 126 HA -0.00 0.16 0.85 -0.75 4.49 4.74 2d87A12 SER 126 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2d87A12 SER 126 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 2d87A12 SER 127 H -0.00 0.30 0.07 -0.55 8.46 8.28 2d87A12 SER 127 HA -0.00 0.03 0.47 -0.75 4.49 4.23 2d87A12 SER 127 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 2d87A12 SER 127 HB3 -0.01 0.18 -0.09 -0.04 3.93 3.97 2d87A12 GLY 128 H -0.00 0.12 0.04 -0.55 8.43 8.04 2d87A12 GLY 128 HA2 -0.00 0.08 0.16 -0.51 4.01 3.74 2d87A12 GLY 128 HA3 -0.00 0.19 0.48 -0.51 4.01 4.17