============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 2.490 4.026 -4.249 -99.200 -91.000 TYR 19 0.840 -10.562 19.916 -14.619 -99.200 -91.000 PHE 21 1.000 -3.151 13.952 -12.088 -99.200 -91.000 HIS 24 0.900 -0.640 19.543 -17.398 -99.200 -91.000 TYR 28 0.840 -0.932 11.418 -17.694 -99.200 -91.000 TRP 35 1.040 -3.384 1.598 -5.175 -99.200 -91.000 TRP6 35 1.020 -2.303 0.867 -3.163 -99.200 -91.000 HIS 36 0.900 -6.190 2.863 2.169 -99.200 -91.000 TRP 37 1.040 -1.544 0.712 2.006 -99.200 -91.000 TRP6 37 1.020 -0.185 -0.842 0.788 -99.200 -91.000 HIS 40 0.900 -13.637 -11.192 4.688 -99.200 -91.000 HIS 44 0.900 -11.005 4.556 2.506 -99.200 -91.000 TYR 53 0.840 5.362 10.239 -14.044 -99.200 -91.000 TRP 57 1.040 13.603 15.528 -19.898 -99.200 -91.000 TRP6 57 1.020 14.442 17.205 -18.406 -99.200 -91.000 PHE 62 1.000 2.178 14.958 -13.281 -99.200 -91.000 PHE 78 1.000 13.676 5.179 -9.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8pA12 MET 1 HA 0.05 -0.09 0.23 -0.75 4.52 3.96 1r8pA12 MET 1 HB2 0.09 -0.09 -0.06 -0.04 2.15 2.04 1r8pA12 MET 1 HB3 0.12 0.35 0.01 -0.04 2.03 2.47 1r8pA12 MET 1 HG2 0.04 0.01 -0.07 -0.04 2.63 2.56 1r8pA12 MET 1 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 1r8pA12 MET 1 HE3 0.05 0.01 -0.14 -0.04 2.10 1.98 1r8pA12 THR 2 H 0.09 0.08 0.14 -0.55 8.28 8.04 1r8pA12 THR 2 HA 0.12 0.09 0.52 -0.75 4.39 4.36 1r8pA12 THR 2 HB 0.06 -0.11 0.13 -0.04 4.32 4.36 1r8pA12 THR 2 HG23 0.07 0.05 0.06 -0.04 1.22 1.35 1r8pA12 PRO 3 HA -0.10 0.16 0.57 -0.51 4.44 4.56 1r8pA12 PRO 3 HB2 -0.07 0.04 0.05 -0.04 2.28 2.25 1r8pA12 PRO 3 HB3 0.26 0.04 0.17 -0.04 2.02 2.45 1r8pA12 PRO 3 HG2 0.14 -0.08 -0.06 -0.04 2.03 1.98 1r8pA12 PRO 3 HG3 0.16 -0.11 -0.03 -0.04 2.03 2.01 1r8pA12 PRO 3 HD2 0.14 0.44 0.23 -0.04 3.68 4.45 1r8pA12 PRO 3 HD3 0.16 0.19 0.25 -0.04 3.65 4.20 1r8pA12 ILE 4 H -0.37 0.35 0.34 -0.55 8.25 8.02 1r8pA12 ILE 4 HA 0.05 0.22 0.88 -0.75 4.18 4.58 1r8pA12 ILE 4 HB -0.03 -0.05 -0.04 -0.04 1.89 1.73 1r8pA12 ILE 4 HG12 -0.19 0.04 -0.39 -0.04 1.49 0.90 1r8pA12 ILE 4 HG13 -0.25 -0.03 -0.13 -0.04 1.21 0.76 1r8pA12 ILE 4 HG23 -0.01 0.05 -0.40 -0.04 0.93 0.53 1r8pA12 ILE 4 HD13 -0.14 -0.01 -0.28 -0.04 0.88 0.41 1r8pA12 VAL 5 H 0.07 0.21 0.20 -0.55 8.24 8.17 1r8pA12 VAL 5 HA -0.02 0.24 0.86 -0.75 4.13 4.46 1r8pA12 VAL 5 HB 0.06 -0.09 0.11 -0.04 2.12 2.16 1r8pA12 VAL 5 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 1r8pA12 VAL 5 HG23 -0.20 0.04 -0.33 -0.04 0.95 0.42 1r8pA12 HIS 6 H 0.13 0.33 0.11 -0.55 8.41 8.44 1r8pA12 HIS 6 HA 0.06 0.22 0.97 -0.75 4.63 5.13 1r8pA12 HIS 6 HB2 0.06 -0.04 0.05 -0.04 3.26 3.29 1r8pA12 HIS 6 HB3 0.07 -0.00 0.03 -0.04 3.20 3.26 1r8pA12 HIS 6 HD2 0.24 -0.02 -0.08 -0.04 6.97 7.07 1r8pA12 HIS 6 HE1 0.34 -0.02 -0.12 -0.04 7.75 7.91 1r8pA12 LEU 7 H -0.04 0.48 0.29 -0.55 8.37 8.55 1r8pA12 LEU 7 HA 0.03 0.37 1.02 -0.75 4.35 5.02 1r8pA12 LEU 7 HB2 0.02 -0.05 0.02 -0.04 1.64 1.58 1r8pA12 LEU 7 HB3 0.04 0.02 -0.06 -0.04 1.64 1.59 1r8pA12 LEU 7 HG 0.06 0.05 -0.45 -0.04 1.64 1.26 1r8pA12 LEU 7 HD13 0.06 0.00 -0.26 -0.04 0.93 0.69 1r8pA12 LEU 7 HD23 0.11 0.01 -0.16 -0.04 0.89 0.80 1r8pA12 LYS 8 H -0.01 0.44 0.28 -0.55 8.42 8.59 1r8pA12 LYS 8 HA -0.11 0.19 0.90 -0.75 4.32 4.55 1r8pA12 LYS 8 HB2 -0.07 0.03 -0.14 -0.04 1.87 1.65 1r8pA12 LYS 8 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1r8pA12 LYS 8 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.35 1r8pA12 LYS 8 HG3 -0.06 0.19 0.20 -0.04 1.46 1.74 1r8pA12 LYS 8 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1r8pA12 LYS 8 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1r8pA12 LYS 8 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1r8pA12 LYS 8 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1r8pA12 GLY 9 H -0.06 0.38 0.20 -0.55 8.43 8.40 1r8pA12 GLY 9 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1r8pA12 GLY 9 HA3 -0.02 0.10 0.56 -0.51 4.01 4.15 1r8pA12 ASP 10 H -0.02 0.13 0.09 -0.55 8.40 8.05 1r8pA12 ASP 10 HA -0.03 0.11 0.51 -0.75 4.63 4.47 1r8pA12 ASP 10 HB2 -0.02 0.08 0.20 -0.04 2.71 2.93 1r8pA12 ASP 10 HB3 -0.02 -0.29 0.10 -0.04 2.70 2.45 1r8pA12 ALA 11 H -0.01 0.20 0.25 -0.55 8.40 8.28 1r8pA12 ALA 11 HA -0.03 0.13 0.29 -0.75 4.34 3.97 1r8pA12 ALA 11 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1r8pA12 ASN 12 H -0.02 0.06 -0.27 -0.55 8.53 7.75 1r8pA12 ASN 12 HA -0.03 0.11 0.42 -0.75 4.76 4.51 1r8pA12 ASN 12 HB2 -0.02 -0.07 0.08 -0.04 2.88 2.82 1r8pA12 ASN 12 HB3 -0.03 0.07 -0.01 -0.04 2.79 2.79 1r8pA12 ASN 12 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 1r8pA12 ASN 12 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1r8pA12 THR 13 H -0.02 0.06 -0.18 -0.55 8.28 7.58 1r8pA12 THR 13 HA -0.03 0.05 0.35 -0.75 4.39 4.00 1r8pA12 THR 13 HB -0.02 0.11 0.09 -0.04 4.32 4.46 1r8pA12 THR 13 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1r8pA12 LEU 14 H -0.03 0.35 -0.64 -0.55 8.37 7.51 1r8pA12 LEU 14 HA -0.01 0.06 0.40 -0.75 4.35 4.04 1r8pA12 LEU 14 HB2 -0.03 0.18 -0.01 -0.04 1.64 1.74 1r8pA12 LEU 14 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1r8pA12 LEU 14 HG -0.03 0.24 -0.30 -0.04 1.64 1.51 1r8pA12 LEU 14 HD13 -0.06 -0.03 -0.35 -0.04 0.93 0.45 1r8pA12 LEU 14 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.54 1r8pA12 LYS 15 H -0.03 0.38 -0.22 -0.55 8.42 7.99 1r8pA12 LYS 15 HA -0.03 0.02 0.37 -0.75 4.32 3.92 1r8pA12 LYS 15 HB2 -0.03 0.02 0.19 -0.04 1.87 2.01 1r8pA12 LYS 15 HB3 -0.04 0.09 0.15 -0.04 1.79 1.95 1r8pA12 LYS 15 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1r8pA12 LYS 15 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1r8pA12 LYS 15 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1r8pA12 LYS 15 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1r8pA12 LYS 15 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1r8pA12 LYS 15 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.93 1r8pA12 CYS 16 H -0.05 0.28 -0.31 -0.55 8.50 7.87 1r8pA12 CYS 16 HA -0.07 0.05 0.41 -0.75 4.58 4.21 1r8pA12 CYS 16 HB2 -0.07 0.00 0.09 -0.04 2.97 2.95 1r8pA12 CYS 16 HB3 -0.07 0.08 -0.00 -0.04 2.97 2.93 1r8pA12 LEU 17 H -0.10 0.23 -0.33 -0.55 8.37 7.63 1r8pA12 LEU 17 HA -0.25 0.05 0.38 -0.75 4.35 3.78 1r8pA12 LEU 17 HB2 -0.09 0.15 0.20 -0.04 1.64 1.86 1r8pA12 LEU 17 HB3 -0.22 -0.01 -0.04 -0.04 1.64 1.33 1r8pA12 LEU 17 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1r8pA12 LEU 17 HD13 -0.03 -0.05 0.04 -0.04 0.93 0.85 1r8pA12 LEU 17 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 1r8pA12 ARG 18 H -0.23 0.46 -0.14 -0.55 8.46 8.00 1r8pA12 ARG 18 HA -0.41 -0.01 0.29 -0.75 4.34 3.46 1r8pA12 ARG 18 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1r8pA12 ARG 18 HB3 -0.05 0.17 0.04 -0.04 1.80 1.92 1r8pA12 ARG 18 HG2 0.01 0.00 -0.15 -0.04 1.67 1.48 1r8pA12 ARG 18 HG3 0.09 -0.03 0.04 -0.04 1.67 1.73 1r8pA12 ARG 18 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1r8pA12 ARG 18 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1r8pA12 TYR 19 H -0.07 0.29 -0.76 -0.55 8.29 7.19 1r8pA12 TYR 19 HA -0.09 -0.01 0.39 -0.75 4.56 4.11 1r8pA12 TYR 19 HB2 -0.09 -0.03 0.12 -0.04 3.06 3.01 1r8pA12 TYR 19 HB3 -0.13 0.34 0.17 -0.04 2.98 3.31 1r8pA12 TYR 19 HD2 -0.06 0.02 -0.15 -0.04 7.15 6.92 1r8pA12 TYR 19 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1r8pA12 ARG 20 H -0.21 0.61 -0.07 -0.55 8.46 8.24 1r8pA12 ARG 20 HA -0.02 0.02 0.50 -0.75 4.34 4.08 1r8pA12 ARG 20 HB2 -0.23 0.21 0.21 -0.04 1.90 2.05 1r8pA12 ARG 20 HB3 0.13 -0.03 0.00 -0.04 1.80 1.87 1r8pA12 ARG 20 HG2 0.09 -0.04 0.04 -0.04 1.67 1.71 1r8pA12 ARG 20 HG3 0.05 0.03 0.03 -0.04 1.67 1.73 1r8pA12 ARG 20 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1r8pA12 ARG 20 HD3 0.03 0.07 0.00 -0.04 3.22 3.28 1r8pA12 PHE 21 H -0.41 0.39 -0.26 -0.55 8.34 7.51 1r8pA12 PHE 21 HA 0.29 0.02 0.27 -0.75 4.62 4.45 1r8pA12 PHE 21 HB2 -0.01 0.18 0.02 -0.04 3.15 3.30 1r8pA12 PHE 21 HB3 -0.21 -0.04 -0.05 -0.04 3.06 2.72 1r8pA12 PHE 21 HD2 0.11 -0.02 -0.18 -0.04 7.28 7.15 1r8pA12 PHE 21 HE2 0.14 0.02 -0.14 -0.04 7.38 7.36 1r8pA12 PHE 21 HZ 0.13 -0.00 -0.15 -0.04 7.32 7.26 1r8pA12 LYS 22 H -0.02 0.31 -0.60 -0.55 8.42 7.55 1r8pA12 LYS 22 HA 0.06 0.02 0.34 -0.75 4.32 3.99 1r8pA12 LYS 22 HB2 -0.31 0.24 0.13 -0.04 1.87 1.88 1r8pA12 LYS 22 HB3 -0.16 -0.06 0.02 -0.04 1.79 1.55 1r8pA12 LYS 22 HG2 -0.08 0.21 0.09 -0.04 1.46 1.64 1r8pA12 LYS 22 HG3 -0.20 -0.05 0.05 -0.04 1.46 1.22 1r8pA12 LYS 22 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 1r8pA12 LYS 22 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1r8pA12 LYS 22 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1r8pA12 LYS 22 HE3 0.00 0.04 -0.05 -0.04 2.99 2.93 1r8pA12 LYS 23 H -0.20 0.31 -0.28 -0.55 8.42 7.69 1r8pA12 LYS 23 HA -0.13 0.06 0.51 -0.75 4.32 3.99 1r8pA12 LYS 23 HB2 -0.76 0.14 0.15 -0.04 1.87 1.37 1r8pA12 LYS 23 HB3 -0.30 -0.04 0.04 -0.04 1.79 1.46 1r8pA12 LYS 23 HG2 -0.26 0.01 0.05 -0.04 1.46 1.23 1r8pA12 LYS 23 HG3 -0.16 -0.00 0.05 -0.04 1.46 1.31 1r8pA12 LYS 23 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.58 1r8pA12 LYS 23 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.49 1r8pA12 LYS 23 HE2 -0.15 0.02 -0.01 -0.04 2.99 2.81 1r8pA12 LYS 23 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1r8pA12 HIS 24 H -0.23 0.32 -0.19 -0.55 8.41 7.76 1r8pA12 HIS 24 HA 0.08 0.12 0.65 -0.75 4.63 4.72 1r8pA12 HIS 24 HB2 0.45 0.05 0.08 -0.04 3.26 3.79 1r8pA12 HIS 24 HB3 0.24 -0.05 0.14 -0.04 3.20 3.49 1r8pA12 HIS 24 HD2 0.15 0.00 -0.09 -0.04 6.97 6.99 1r8pA12 HIS 24 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.66 1r8pA12 CYS 25 H 0.04 0.35 -0.81 -0.55 8.50 7.53 1r8pA12 CYS 25 HA -0.46 0.07 0.31 -0.75 4.58 3.74 1r8pA12 CYS 25 HB2 -0.10 -0.05 0.08 -0.04 2.97 2.86 1r8pA12 CYS 25 HB3 0.02 0.18 0.11 -0.04 2.97 3.23 1r8pA12 THR 26 H -0.07 0.06 -0.62 -0.55 8.28 7.10 1r8pA12 THR 26 HA -0.18 0.20 0.70 -0.75 4.39 4.35 1r8pA12 THR 26 HB -0.02 0.00 -0.05 -0.04 4.32 4.21 1r8pA12 THR 26 HG23 -0.04 -0.01 0.06 -0.04 1.22 1.19 1r8pA12 LEU 27 H -0.07 0.58 -0.22 -0.55 8.37 8.11 1r8pA12 LEU 27 HA 0.03 0.07 0.65 -0.75 4.35 4.34 1r8pA12 LEU 27 HB2 0.31 0.16 0.18 -0.04 1.64 2.26 1r8pA12 LEU 27 HB3 0.34 -0.05 0.08 -0.04 1.64 1.96 1r8pA12 LEU 27 HG 0.07 -0.05 -0.09 -0.04 1.64 1.53 1r8pA12 LEU 27 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 1r8pA12 LEU 27 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1r8pA12 TYR 28 H -0.51 0.27 -0.33 -0.55 8.29 7.17 1r8pA12 TYR 28 HA -0.38 0.06 0.64 -0.75 4.56 4.13 1r8pA12 TYR 28 HB2 -0.83 -0.10 -0.01 -0.04 3.06 2.08 1r8pA12 TYR 28 HB3 -0.59 0.04 -0.32 -0.04 2.98 2.07 1r8pA12 TYR 28 HD2 -0.12 -0.10 -0.47 -0.04 7.15 6.41 1r8pA12 TYR 28 HE2 0.03 0.07 -0.32 -0.04 6.85 6.58 1r8pA12 THR 29 H -0.17 0.22 0.15 -0.55 8.28 7.93 1r8pA12 THR 29 HA -0.10 0.18 0.76 -0.75 4.39 4.47 1r8pA12 THR 29 HB -0.09 0.11 0.29 -0.04 4.32 4.59 1r8pA12 THR 29 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1r8pA12 ALA 30 H -0.02 0.20 0.23 -0.55 8.40 8.26 1r8pA12 ALA 30 HA 0.18 0.16 0.60 -0.75 4.34 4.53 1r8pA12 ALA 30 HB3 0.01 0.03 -0.09 -0.04 1.41 1.31 1r8pA12 VAL 31 H -0.01 0.18 0.09 -0.55 8.24 7.95 1r8pA12 VAL 31 HA -0.18 0.12 0.82 -0.75 4.13 4.13 1r8pA12 VAL 31 HB -0.24 -0.02 0.04 -0.04 2.12 1.86 1r8pA12 VAL 31 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 1r8pA12 VAL 31 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.90 1r8pA12 SER 32 H -0.03 0.31 0.30 -0.55 8.46 8.50 1r8pA12 SER 32 HA 0.01 -0.04 0.34 -0.75 4.49 4.04 1r8pA12 SER 32 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 1r8pA12 SER 32 HB3 0.03 -0.04 0.10 -0.04 3.93 3.97 1r8pA12 SER 33 H 0.04 0.01 0.16 -0.55 8.46 8.13 1r8pA12 SER 33 HA 0.05 0.05 0.42 -0.75 4.49 4.26 1r8pA12 SER 33 HB2 0.04 -0.00 0.13 -0.04 3.95 4.08 1r8pA12 SER 33 HB3 0.04 -0.05 0.17 -0.04 3.93 4.05 1r8pA12 THR 34 H 0.05 0.05 0.16 -0.55 8.28 8.00 1r8pA12 THR 34 HA 0.00 0.13 0.48 -0.75 4.39 4.25 1r8pA12 THR 34 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 1r8pA12 THR 34 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.05 1r8pA12 TRP 35 H -0.30 0.65 0.43 -0.55 7.97 8.20 1r8pA12 TRP 35 HA -0.03 0.11 0.73 -0.75 4.62 4.67 1r8pA12 TRP 35 HB2 -0.12 -0.05 0.11 -0.04 3.23 3.13 1r8pA12 TRP 35 HB3 -0.08 0.07 -0.32 -0.04 3.23 2.86 1r8pA12 TRP 35 HD1 -0.11 0.25 0.01 -0.04 7.22 7.33 1r8pA12 TRP 35 HE1 -0.17 -0.05 -0.19 -0.04 10.20 9.74 1r8pA12 TRP 35 HE3 -0.44 0.14 -0.07 -0.04 7.59 7.18 1r8pA12 TRP 35 HZ2 -0.27 -0.01 -0.13 -0.04 7.44 6.99 1r8pA12 TRP 35 HZ3 -2.13 -0.04 -0.36 -0.04 7.13 4.57 1r8pA12 TRP 35 HH2 -1.55 -0.02 -0.11 -0.04 7.19 5.47 1r8pA12 HIS 36 H 0.39 0.28 0.19 -0.55 8.41 8.71 1r8pA12 HIS 36 HA -1.17 0.15 0.56 -0.75 4.63 3.41 1r8pA12 HIS 36 HB2 -0.28 -0.00 -0.26 -0.04 3.26 2.67 1r8pA12 HIS 36 HB3 -0.04 0.02 -0.18 -0.04 3.20 2.97 1r8pA12 HIS 36 HD2 -0.35 0.34 0.02 -0.04 6.97 6.93 1r8pA12 HIS 36 HE1 -0.01 0.07 0.11 -0.04 7.75 7.87 1r8pA12 TRP 37 H -1.72 0.11 0.12 -0.55 7.97 5.93 1r8pA12 TRP 37 HA 0.11 0.09 0.57 -0.75 4.62 4.64 1r8pA12 TRP 37 HB2 -0.44 -0.04 0.18 -0.04 3.23 2.88 1r8pA12 TRP 37 HB3 -0.07 0.03 0.03 -0.04 3.23 3.18 1r8pA12 TRP 37 HD1 -0.43 -0.02 0.06 -0.04 7.22 6.80 1r8pA12 TRP 37 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 1r8pA12 TRP 37 HE3 0.13 0.01 0.01 -0.04 7.59 7.70 1r8pA12 TRP 37 HZ2 0.35 0.01 -0.06 -0.04 7.44 7.71 1r8pA12 TRP 37 HZ3 0.06 0.01 -0.03 -0.04 7.13 7.13 1r8pA12 TRP 37 HH2 0.17 0.01 -0.05 -0.04 7.19 7.28 1r8pA12 THR 38 H 0.29 0.29 0.26 -0.55 8.28 8.56 1r8pA12 THR 38 HA 0.19 0.02 0.42 -0.75 4.39 4.26 1r8pA12 THR 38 HB 0.20 0.00 -0.30 -0.04 4.32 4.18 1r8pA12 THR 38 HG23 0.12 -0.06 -0.13 -0.04 1.22 1.11 1r8pA12 GLY 39 H 0.12 0.05 -0.03 -0.55 8.43 8.02 1r8pA12 GLY 39 HA2 0.11 0.27 0.85 -0.51 4.01 4.74 1r8pA12 GLY 39 HA3 0.11 -0.07 0.35 -0.51 4.01 3.89 1r8pA12 HIS 40 H 0.17 0.09 0.13 -0.55 8.41 8.26 1r8pA12 HIS 40 HA 0.04 0.20 0.69 -0.75 4.63 4.81 1r8pA12 HIS 40 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 1r8pA12 HIS 40 HB3 0.03 -0.06 0.15 -0.04 3.20 3.29 1r8pA12 HIS 40 HD2 0.02 0.01 0.04 -0.04 6.97 7.00 1r8pA12 HIS 40 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 1r8pA12 ASN 41 H 0.12 -0.01 -0.02 -0.55 8.53 8.08 1r8pA12 ASN 41 HA -0.09 0.27 0.81 -0.75 4.76 5.00 1r8pA12 ASN 41 HB2 0.07 0.03 -0.13 -0.04 2.88 2.81 1r8pA12 ASN 41 HB3 0.12 -0.04 0.16 -0.04 2.79 2.98 1r8pA12 ASN 41 HD21 -0.05 0.09 0.06 -0.04 7.03 7.09 1r8pA12 ASN 41 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1r8pA12 VAL 42 H 0.03 0.21 -0.14 -0.55 8.24 7.80 1r8pA12 VAL 42 HA 0.06 0.21 0.89 -0.75 4.13 4.53 1r8pA12 VAL 42 HB 0.11 -0.04 0.04 -0.04 2.12 2.19 1r8pA12 VAL 42 HG13 0.10 0.09 0.06 -0.04 0.97 1.18 1r8pA12 VAL 42 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.80 1r8pA12 LYS 43 H 0.08 0.08 0.12 -0.55 8.42 8.14 1r8pA12 LYS 43 HA 0.07 0.17 0.66 -0.75 4.32 4.46 1r8pA12 LYS 43 HB2 0.07 0.00 -0.02 -0.04 1.87 1.88 1r8pA12 LYS 43 HB3 0.06 0.02 0.12 -0.04 1.79 1.94 1r8pA12 LYS 43 HG2 0.04 0.06 -0.08 -0.04 1.46 1.43 1r8pA12 LYS 43 HG3 0.05 -0.10 0.02 -0.04 1.46 1.39 1r8pA12 LYS 43 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1r8pA12 LYS 43 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 1r8pA12 LYS 43 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1r8pA12 LYS 43 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1r8pA12 HIS 44 H 0.13 0.17 0.15 -0.55 8.41 8.32 1r8pA12 HIS 44 HA 0.05 0.19 0.86 -0.75 4.63 4.98 1r8pA12 HIS 44 HB2 -0.01 0.06 -0.08 -0.04 3.26 3.20 1r8pA12 HIS 44 HB3 -0.03 0.00 0.11 -0.04 3.20 3.23 1r8pA12 HIS 44 HD2 -0.10 0.06 -0.28 -0.04 6.97 6.60 1r8pA12 HIS 44 HE1 -0.23 -0.02 -0.07 -0.04 7.75 7.40 1r8pA12 LYS 45 H -0.72 0.12 0.06 -0.55 8.42 7.32 1r8pA12 LYS 45 HA -0.12 0.21 0.89 -0.75 4.32 4.54 1r8pA12 LYS 45 HB2 0.08 0.02 0.00 -0.04 1.87 1.93 1r8pA12 LYS 45 HB3 0.03 -0.08 0.19 -0.04 1.79 1.88 1r8pA12 LYS 45 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1r8pA12 LYS 45 HG3 -0.02 0.03 0.05 -0.04 1.46 1.47 1r8pA12 LYS 45 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1r8pA12 LYS 45 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1r8pA12 LYS 45 HE2 0.18 -0.02 0.02 -0.04 2.99 3.14 1r8pA12 LYS 45 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 1r8pA12 SER 46 H -0.79 0.12 0.07 -0.55 8.46 7.32 1r8pA12 SER 46 HA -0.23 0.01 0.75 -0.75 4.49 4.26 1r8pA12 SER 46 HB2 -0.10 0.14 0.16 -0.04 3.95 4.10 1r8pA12 SER 46 HB3 -0.09 0.02 -0.02 -0.04 3.93 3.79 1r8pA12 ALA 47 H -0.12 0.02 0.09 -0.55 8.40 7.84 1r8pA12 ALA 47 HA -0.19 0.02 0.29 -0.75 4.34 3.70 1r8pA12 ALA 47 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.35 1r8pA12 ILE 48 H -0.46 0.60 0.41 -0.55 8.25 8.25 1r8pA12 ILE 48 HA -0.29 0.12 0.97 -0.75 4.18 4.22 1r8pA12 ILE 48 HB -1.38 -0.02 0.16 -0.04 1.89 0.61 1r8pA12 ILE 48 HG12 -0.21 -0.02 0.07 -0.04 1.49 1.29 1r8pA12 ILE 48 HG13 -0.19 0.02 -0.44 -0.04 1.21 0.56 1r8pA12 ILE 48 HG23 -0.54 -0.00 0.07 -0.04 0.93 0.41 1r8pA12 ILE 48 HD13 -0.36 -0.06 0.02 -0.04 0.88 0.44 1r8pA12 VAL 49 H -0.22 0.35 0.25 -0.55 8.24 8.08 1r8pA12 VAL 49 HA -0.10 0.21 0.90 -0.75 4.13 4.39 1r8pA12 VAL 49 HB -0.01 -0.01 0.00 -0.04 2.12 2.05 1r8pA12 VAL 49 HG13 0.04 0.06 -0.03 -0.04 0.97 0.99 1r8pA12 VAL 49 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.66 1r8pA12 THR 50 H 0.06 0.30 0.19 -0.55 8.28 8.27 1r8pA12 THR 50 HA 0.10 0.33 0.94 -0.75 4.39 5.00 1r8pA12 THR 50 HB 0.24 -0.04 0.00 -0.04 4.32 4.48 1r8pA12 THR 50 HG23 0.19 -0.02 -0.09 -0.04 1.22 1.25 1r8pA12 LEU 51 H 0.06 0.37 0.28 -0.55 8.37 8.54 1r8pA12 LEU 51 HA -0.16 0.17 1.04 -0.75 4.35 4.64 1r8pA12 LEU 51 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 1r8pA12 LEU 51 HB3 -0.49 0.03 -0.07 -0.04 1.64 1.06 1r8pA12 LEU 51 HG -0.28 0.17 -0.23 -0.04 1.64 1.25 1r8pA12 LEU 51 HD13 -0.23 0.01 -0.22 -0.04 0.93 0.45 1r8pA12 LEU 51 HD23 -1.03 0.00 -0.14 -0.04 0.89 -0.32 1r8pA12 THR 52 H -0.14 0.28 0.25 -0.55 8.28 8.13 1r8pA12 THR 52 HA 0.08 0.21 0.87 -0.75 4.39 4.79 1r8pA12 THR 52 HB -0.03 -0.01 -0.00 -0.04 4.32 4.24 1r8pA12 THR 52 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1r8pA12 TYR 53 H 0.25 0.52 0.21 -0.55 8.29 8.73 1r8pA12 TYR 53 HA -0.02 0.10 0.88 -0.75 4.56 4.76 1r8pA12 TYR 53 HB2 -0.02 0.07 0.01 -0.04 3.06 3.08 1r8pA12 TYR 53 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.82 1r8pA12 TYR 53 HD2 -0.08 0.05 -0.20 -0.04 7.15 6.87 1r8pA12 TYR 53 HE2 -0.24 0.07 -0.08 -0.04 6.85 6.55 1r8pA12 ASP 54 H 0.07 0.19 0.10 -0.55 8.40 8.21 1r8pA12 ASP 54 HA 0.07 0.17 0.65 -0.75 4.63 4.76 1r8pA12 ASP 54 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 1r8pA12 ASP 54 HB3 0.05 0.02 0.06 -0.04 2.70 2.78 1r8pA12 SER 55 H 0.16 0.07 -0.23 -0.55 8.46 7.92 1r8pA12 SER 55 HA 0.13 0.19 0.66 -0.75 4.49 4.71 1r8pA12 SER 55 HB2 0.19 -0.03 0.07 -0.04 3.95 4.13 1r8pA12 SER 55 HB3 0.12 0.21 -0.26 -0.04 3.93 3.96 1r8pA12 GLU 56 H 0.15 0.30 0.12 -0.55 8.60 8.62 1r8pA12 GLU 56 HA 0.11 0.08 0.38 -0.75 4.29 4.11 1r8pA12 GLU 56 HB2 0.14 0.02 0.21 -0.04 2.09 2.42 1r8pA12 GLU 56 HB3 0.17 0.04 -0.00 -0.04 1.99 2.16 1r8pA12 GLU 56 HG2 0.19 -0.02 0.11 -0.04 2.34 2.58 1r8pA12 GLU 56 HG3 0.24 0.10 0.12 -0.04 2.34 2.75 1r8pA12 TRP 57 H 0.33 0.07 -0.29 -0.55 7.97 7.54 1r8pA12 TRP 57 HA 0.03 0.07 0.36 -0.75 4.62 4.33 1r8pA12 TRP 57 HB2 0.03 0.02 0.09 -0.04 3.23 3.33 1r8pA12 TRP 57 HB3 0.04 -0.07 0.08 -0.04 3.23 3.23 1r8pA12 TRP 57 HD1 0.03 0.00 -0.05 -0.04 7.22 7.16 1r8pA12 TRP 57 HE1 0.02 0.02 -0.05 -0.04 10.20 10.16 1r8pA12 TRP 57 HE3 0.02 -0.03 0.04 -0.04 7.59 7.59 1r8pA12 TRP 57 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.40 1r8pA12 TRP 57 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.10 1r8pA12 TRP 57 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1r8pA12 GLN 58 H 0.17 0.08 -0.13 -0.55 8.47 8.04 1r8pA12 GLN 58 HA -0.28 0.03 0.40 -0.75 4.36 3.76 1r8pA12 GLN 58 HB2 0.08 -0.06 0.12 -0.04 2.15 2.24 1r8pA12 GLN 58 HB3 0.14 -0.02 0.08 -0.04 2.02 2.18 1r8pA12 GLN 58 HG2 0.07 0.05 0.15 -0.04 2.40 2.63 1r8pA12 GLN 58 HG3 0.01 -0.02 0.08 -0.04 2.39 2.41 1r8pA12 GLN 58 HE21 0.00 0.08 -0.01 -0.04 6.97 7.00 1r8pA12 GLN 58 HE22 -0.04 -0.01 -0.34 -0.04 7.69 7.26 1r8pA12 ARG 59 H 0.04 0.37 -0.40 -0.55 8.46 7.91 1r8pA12 ARG 59 HA -0.44 0.01 0.38 -0.75 4.34 3.54 1r8pA12 ARG 59 HB2 -0.21 -0.08 0.04 -0.04 1.90 1.60 1r8pA12 ARG 59 HB3 -0.11 0.24 0.25 -0.04 1.80 2.15 1r8pA12 ARG 59 HG2 -0.72 -0.03 -0.09 -0.04 1.67 0.78 1r8pA12 ARG 59 HG3 -0.63 -0.02 -0.07 -0.04 1.67 0.91 1r8pA12 ARG 59 HD2 -0.10 0.03 -0.03 -0.04 3.22 3.08 1r8pA12 ARG 59 HD3 -0.18 -0.00 -0.16 -0.04 3.22 2.84 1r8pA12 ASP 60 H -0.09 0.47 0.01 -0.55 8.40 8.24 1r8pA12 ASP 60 HA -0.07 0.01 0.34 -0.75 4.63 4.15 1r8pA12 ASP 60 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 1r8pA12 ASP 60 HB3 -0.13 0.11 0.13 -0.04 2.70 2.77 1r8pA12 GLN 61 H -0.31 0.32 -0.41 -0.55 8.47 7.53 1r8pA12 GLN 61 HA -0.25 0.02 0.37 -0.75 4.36 3.74 1r8pA12 GLN 61 HB2 -0.29 0.18 0.21 -0.04 2.15 2.20 1r8pA12 GLN 61 HB3 -0.23 -0.03 0.00 -0.04 2.02 1.72 1r8pA12 GLN 61 HG2 -0.56 -0.03 0.00 -0.04 2.40 1.77 1r8pA12 GLN 61 HG3 -1.14 0.06 0.01 -0.04 2.39 1.28 1r8pA12 GLN 61 HE21 -0.18 -0.03 -0.03 -0.04 6.97 6.69 1r8pA12 GLN 61 HE22 -0.23 0.01 -0.02 -0.04 7.69 7.42 1r8pA12 PHE 62 H 0.10 0.53 -0.05 -0.55 8.34 8.37 1r8pA12 PHE 62 HA -0.06 -0.01 0.41 -0.75 4.62 4.20 1r8pA12 PHE 62 HB2 0.17 0.10 0.12 -0.04 3.15 3.50 1r8pA12 PHE 62 HB3 0.11 0.13 0.24 -0.04 3.06 3.50 1r8pA12 PHE 62 HD2 0.10 -0.03 -0.06 -0.04 7.28 7.25 1r8pA12 PHE 62 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 1r8pA12 PHE 62 HZ -0.41 -0.03 -0.14 -0.04 7.32 6.70 1r8pA12 LEU 63 H 0.32 0.35 -0.02 -0.55 8.37 8.48 1r8pA12 LEU 63 HA -0.16 0.14 0.29 -0.75 4.35 3.87 1r8pA12 LEU 63 HB2 0.04 -0.02 0.03 -0.04 1.64 1.66 1r8pA12 LEU 63 HB3 0.21 -0.04 0.06 -0.04 1.64 1.83 1r8pA12 LEU 63 HG -0.00 0.09 -0.04 -0.04 1.64 1.65 1r8pA12 LEU 63 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.60 1r8pA12 LEU 63 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1r8pA12 SER 64 H -0.09 0.15 -1.11 -0.55 8.46 6.86 1r8pA12 SER 64 HA -0.06 0.02 0.54 -0.75 4.49 4.23 1r8pA12 SER 64 HB2 -0.07 -0.04 0.07 -0.04 3.95 3.87 1r8pA12 SER 64 HB3 -0.12 0.12 0.23 -0.04 3.93 4.12 1r8pA12 GLN 65 H -0.20 0.49 -0.03 -0.55 8.47 8.18 1r8pA12 GLN 65 HA -0.12 0.06 0.75 -0.75 4.36 4.30 1r8pA12 GLN 65 HB2 -0.35 0.01 0.19 -0.04 2.15 1.96 1r8pA12 GLN 65 HB3 -0.21 -0.10 0.06 -0.04 2.02 1.73 1r8pA12 GLN 65 HG2 -0.14 -0.05 -0.07 -0.04 2.40 2.09 1r8pA12 GLN 65 HG3 -0.17 -0.01 -0.00 -0.04 2.39 2.16 1r8pA12 GLN 65 HE21 -0.10 -0.01 -0.04 -0.04 6.97 6.78 1r8pA12 GLN 65 HE22 -0.06 -0.05 -0.02 -0.04 7.69 7.52 1r8pA12 VAL 66 H -0.39 0.62 0.12 -0.55 8.24 8.03 1r8pA12 VAL 66 HA -0.09 0.05 0.75 -0.75 4.13 4.08 1r8pA12 VAL 66 HB -0.17 -0.06 0.02 -0.04 2.12 1.86 1r8pA12 VAL 66 HG13 -1.19 -0.02 0.01 -0.04 0.97 -0.27 1r8pA12 VAL 66 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1r8pA12 LYS 67 H -0.06 0.16 -0.04 -0.55 8.42 7.93 1r8pA12 LYS 67 HA -0.04 0.17 0.32 -0.75 4.32 4.01 1r8pA12 LYS 67 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 1r8pA12 LYS 67 HB3 -0.03 0.07 0.04 -0.04 1.79 1.82 1r8pA12 LYS 67 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1r8pA12 LYS 67 HG3 -0.01 -0.03 -0.31 -0.04 1.46 1.07 1r8pA12 LYS 67 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1r8pA12 LYS 67 HD3 -0.01 0.05 0.00 -0.04 1.68 1.67 1r8pA12 LYS 67 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1r8pA12 LYS 67 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1r8pA12 ILE 68 H 0.00 0.21 0.18 -0.55 8.25 8.10 1r8pA12 ILE 68 HA 0.02 0.08 0.68 -0.75 4.18 4.21 1r8pA12 ILE 68 HB 0.04 0.11 -0.01 -0.04 1.89 1.99 1r8pA12 ILE 68 HG12 0.04 0.32 -0.77 -0.04 1.49 1.04 1r8pA12 ILE 68 HG13 0.02 -0.06 -0.08 -0.04 1.21 1.05 1r8pA12 ILE 68 HG23 0.08 -0.03 0.03 -0.04 0.93 0.96 1r8pA12 ILE 68 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1r8pA12 PRO 69 HA -0.00 0.09 0.34 -0.51 4.44 4.36 1r8pA12 PRO 69 HB2 -0.00 -0.23 0.18 -0.04 2.28 2.19 1r8pA12 PRO 69 HB3 -0.01 0.08 0.17 -0.04 2.02 2.22 1r8pA12 PRO 69 HG2 0.01 -0.07 -0.00 -0.04 2.03 1.92 1r8pA12 PRO 69 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1r8pA12 PRO 69 HD2 0.02 0.16 0.15 -0.04 3.68 3.97 1r8pA12 PRO 69 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1r8pA12 LYS 70 H 0.00 0.09 0.19 -0.55 8.42 8.14 1r8pA12 LYS 70 HA 0.01 0.30 0.69 -0.75 4.32 4.56 1r8pA12 LYS 70 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1r8pA12 LYS 70 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1r8pA12 LYS 70 HG2 -0.00 -0.08 0.00 -0.04 1.46 1.34 1r8pA12 LYS 70 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.41 1r8pA12 LYS 70 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1r8pA12 LYS 70 HD3 -0.00 -0.03 0.10 -0.04 1.68 1.71 1r8pA12 LYS 70 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.94 1r8pA12 LYS 70 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1r8pA12 THR 71 H 0.00 -0.03 -0.12 -0.55 8.28 7.59 1r8pA12 THR 71 HA 0.00 0.15 0.56 -0.75 4.39 4.35 1r8pA12 THR 71 HB -0.01 -0.06 0.04 -0.04 4.32 4.26 1r8pA12 THR 71 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1r8pA12 ILE 72 H 0.01 0.02 -0.36 -0.55 8.25 7.37 1r8pA12 ILE 72 HA 0.01 0.44 0.87 -0.75 4.18 4.74 1r8pA12 ILE 72 HB 0.01 -0.14 -0.03 -0.04 1.89 1.69 1r8pA12 ILE 72 HG12 0.06 -0.03 -0.11 -0.04 1.49 1.37 1r8pA12 ILE 72 HG13 0.03 0.08 -0.27 -0.04 1.21 1.01 1r8pA12 ILE 72 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1r8pA12 ILE 72 HD13 0.01 -0.08 -0.21 -0.04 0.88 0.56 1r8pA12 THR 73 H 0.01 0.19 0.17 -0.55 8.28 8.11 1r8pA12 THR 73 HA 0.02 0.18 0.70 -0.75 4.39 4.54 1r8pA12 THR 73 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1r8pA12 THR 73 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1r8pA12 VAL 74 H 0.03 0.20 0.18 -0.55 8.24 8.10 1r8pA12 VAL 74 HA 0.06 0.40 1.05 -0.75 4.13 4.89 1r8pA12 VAL 74 HB 0.05 -0.01 -0.26 -0.04 2.12 1.86 1r8pA12 VAL 74 HG13 0.03 0.00 0.04 -0.04 0.97 1.00 1r8pA12 VAL 74 HG23 0.05 0.04 -0.22 -0.04 0.95 0.78 1r8pA12 SER 75 H 0.09 0.31 0.27 -0.55 8.46 8.58 1r8pA12 SER 75 HA 0.03 0.16 0.79 -0.75 4.49 4.72 1r8pA12 SER 75 HB2 0.09 -0.00 0.10 -0.04 3.95 4.09 1r8pA12 SER 75 HB3 0.05 0.04 0.02 -0.04 3.93 3.99 1r8pA12 THR 76 H -0.00 0.16 0.22 -0.55 8.28 8.11 1r8pA12 THR 76 HA -0.13 0.26 1.00 -0.75 4.39 4.77 1r8pA12 THR 76 HB -0.10 0.02 0.07 -0.04 4.32 4.27 1r8pA12 THR 76 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 1r8pA12 GLY 77 H -0.46 0.35 0.27 -0.55 8.43 8.05 1r8pA12 GLY 77 HA2 -0.07 0.09 0.45 -0.51 4.01 3.97 1r8pA12 GLY 77 HA3 -0.15 0.02 0.29 -0.51 4.01 3.66 1r8pA12 PHE 78 H 0.08 0.22 0.13 -0.55 8.34 8.21 1r8pA12 PHE 78 HA 0.01 0.19 0.75 -0.75 4.62 4.81 1r8pA12 PHE 78 HB2 0.00 -0.06 0.02 -0.04 3.15 3.07 1r8pA12 PHE 78 HB3 0.01 0.11 -0.09 -0.04 3.06 3.05 1r8pA12 PHE 78 HD2 0.01 0.04 -0.22 -0.04 7.28 7.06 1r8pA12 PHE 78 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1r8pA12 PHE 78 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1r8pA12 MET 79 H 0.10 0.45 0.12 -0.55 8.47 8.59 1r8pA12 MET 79 HA 0.05 0.19 0.87 -0.75 4.52 4.88 1r8pA12 MET 79 HB2 0.02 0.05 -0.02 -0.04 2.15 2.15 1r8pA12 MET 79 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 1r8pA12 MET 79 HG2 0.01 0.05 0.02 -0.04 2.63 2.66 1r8pA12 MET 79 HG3 -0.01 -0.03 -0.22 -0.04 2.56 2.25 1r8pA12 MET 79 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.92 1r8pA12 SER 80 H 0.03 0.18 0.06 -0.55 8.46 8.18 1r8pA12 SER 80 HA 0.04 0.10 0.84 -0.75 4.49 4.71 1r8pA12 SER 80 HB2 0.02 0.06 0.05 -0.04 3.95 4.03 1r8pA12 SER 80 HB3 0.03 0.03 -0.24 -0.04 3.93 3.71 1r8pA12 ILE 81 H 0.02 0.13 0.01 -0.55 8.25 7.87 1r8pA12 ILE 81 HA 0.00 0.17 0.46 -0.75 4.18 4.06 1r8pA12 ILE 81 HB 0.01 0.00 0.00 -0.04 1.89 1.86 1r8pA12 ILE 81 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 1r8pA12 ILE 81 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 1r8pA12 ILE 81 HG23 0.01 0.01 0.06 -0.04 0.93 0.98 1r8pA12 ILE 81 HD13 -0.00 0.00 -0.00 -0.04 0.88 0.84