============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 11 0.840 -1.503 1.763 -0.783 -99.200 -91.000 PHE 14 1.000 -9.340 -4.753 -4.130 -99.200 -91.000 PHE 22 1.000 -2.653 0.953 4.350 -99.200 -91.000 TYR 25 0.840 0.077 -2.120 9.843 -99.200 -91.000 TRP 38 1.040 0.193 10.313 -2.193 -99.200 -91.000 TRP6 38 1.020 -1.970 10.200 -3.053 -99.200 -91.000 TRP 64 1.040 3.617 -3.700 6.443 -99.200 -91.000 TRP6 64 1.020 3.833 -1.410 6.050 -99.200 -91.000 PHE 80 1.000 1.140 -5.037 -2.313 -99.200 -91.000 TYR 91 0.840 4.093 12.430 -3.070 -99.200 -91.000 PHE 94 1.000 2.463 5.047 2.603 -99.200 -91.000 TYR 98 0.840 -1.470 13.153 0.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apsA1 SER 1 HA 0.01 0.04 0.24 -0.75 4.49 4.03 1apsA1 SER 1 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1apsA1 SER 1 HB3 0.01 0.03 0.03 -0.04 3.93 3.97 1apsA1 THR 2 H 0.01 0.06 0.11 -0.55 8.28 7.91 1apsA1 THR 2 HA 0.01 0.16 0.06 -0.75 4.39 3.87 1apsA1 THR 2 HB 0.01 -0.01 -0.02 -0.04 4.32 4.25 1apsA1 THR 2 HG23 0.01 -0.01 0.13 -0.04 1.22 1.31 1apsA1 ALA 3 H 0.01 0.01 -0.25 -0.55 8.40 7.63 1apsA1 ALA 3 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1apsA1 ALA 3 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 1apsA1 ARG 4 H 0.01 0.60 -0.30 -0.55 8.46 8.21 1apsA1 ARG 4 HA 0.01 0.08 0.79 -0.75 4.34 4.47 1apsA1 ARG 4 HB2 0.01 0.35 0.17 -0.04 1.90 2.40 1apsA1 ARG 4 HB3 0.02 -0.12 0.08 -0.04 1.80 1.73 1apsA1 ARG 4 HG2 0.01 -0.11 0.04 -0.04 1.67 1.57 1apsA1 ARG 4 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1apsA1 ARG 4 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 1apsA1 ARG 4 HD3 0.01 -0.11 -0.33 -0.04 3.22 2.75 1apsA1 PRO 5 HA 0.01 0.16 0.53 -0.51 4.44 4.63 1apsA1 PRO 5 HB2 0.01 -0.09 0.29 -0.04 2.28 2.44 1apsA1 PRO 5 HB3 0.01 -0.00 0.17 -0.04 2.02 2.15 1apsA1 PRO 5 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1apsA1 PRO 5 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1apsA1 PRO 5 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1apsA1 PRO 5 HD3 0.01 0.45 0.25 -0.04 3.65 4.32 1apsA1 LEU 6 H 0.02 0.92 -0.20 -0.55 8.37 8.56 1apsA1 LEU 6 HA 0.03 0.10 0.72 -0.75 4.35 4.44 1apsA1 LEU 6 HB2 0.03 0.23 -0.05 -0.04 1.64 1.80 1apsA1 LEU 6 HB3 0.04 -0.01 -0.29 -0.04 1.64 1.34 1apsA1 LEU 6 HG 0.03 0.01 -0.13 -0.04 1.64 1.50 1apsA1 LEU 6 HD13 0.02 -0.04 -0.26 -0.04 0.93 0.61 1apsA1 LEU 6 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.65 1apsA1 LYS 7 H 0.03 0.61 0.11 -0.55 8.42 8.61 1apsA1 LYS 7 HA 0.03 0.10 0.71 -0.75 4.32 4.41 1apsA1 LYS 7 HB2 0.01 -0.06 -0.09 -0.04 1.87 1.70 1apsA1 LYS 7 HB3 0.02 0.02 0.02 -0.04 1.79 1.80 1apsA1 LYS 7 HG2 0.02 0.06 -0.38 -0.04 1.46 1.12 1apsA1 LYS 7 HG3 0.02 -0.04 -0.26 -0.04 1.46 1.13 1apsA1 LYS 7 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 1apsA1 LYS 7 HD3 0.00 0.02 -0.14 -0.04 1.68 1.52 1apsA1 LYS 7 HE2 0.01 -0.07 -0.20 -0.04 2.99 2.69 1apsA1 LYS 7 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 1apsA1 SER 8 H 0.04 0.41 0.28 -0.55 8.46 8.64 1apsA1 SER 8 HA 0.06 0.28 1.07 -0.75 4.49 5.15 1apsA1 SER 8 HB2 0.05 -0.03 0.03 -0.04 3.95 3.96 1apsA1 SER 8 HB3 0.08 -0.06 0.08 -0.04 3.93 3.98 1apsA1 VAL 9 H 0.06 0.88 0.29 -0.55 8.24 8.92 1apsA1 VAL 9 HA 0.04 0.24 0.79 -0.75 4.13 4.45 1apsA1 VAL 9 HB 0.08 0.04 0.08 -0.04 2.12 2.27 1apsA1 VAL 9 HG13 0.12 0.01 -0.18 -0.04 0.97 0.88 1apsA1 VAL 9 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 1apsA1 ASP 10 H 0.03 0.64 0.18 -0.55 8.40 8.71 1apsA1 ASP 10 HA -0.07 0.20 1.05 -0.75 4.63 5.05 1apsA1 ASP 10 HB2 -0.07 0.14 0.28 -0.04 2.71 3.02 1apsA1 ASP 10 HB3 -0.18 -0.00 0.17 -0.04 2.70 2.64 1apsA1 TYR 11 H -0.28 0.39 0.25 -0.55 8.29 8.10 1apsA1 TYR 11 HA -0.16 0.24 0.89 -0.75 4.56 4.79 1apsA1 TYR 11 HB2 -0.33 0.02 -0.01 -0.04 3.06 2.70 1apsA1 TYR 11 HB3 0.01 -0.01 -0.16 -0.04 2.98 2.78 1apsA1 TYR 11 HD2 -0.19 -0.00 -0.26 -0.04 7.15 6.66 1apsA1 TYR 11 HE2 -0.27 0.01 -0.38 -0.04 6.85 6.17 1apsA1 GLU 12 H -0.20 0.67 0.26 -0.55 8.60 8.78 1apsA1 GLU 12 HA -0.42 0.16 0.29 -0.75 4.29 3.57 1apsA1 GLU 12 HB2 -0.34 0.05 0.09 -0.04 2.09 1.85 1apsA1 GLU 12 HB3 -0.47 -0.05 0.12 -0.04 1.99 1.56 1apsA1 GLU 12 HG2 -1.00 0.00 -0.29 -0.04 2.34 1.01 1apsA1 GLU 12 HG3 -0.47 0.01 -0.13 -0.04 2.34 1.71 1apsA1 VAL 13 H -0.32 0.81 0.19 -0.55 8.24 8.37 1apsA1 VAL 13 HA -0.16 0.31 0.76 -0.75 4.13 4.29 1apsA1 VAL 13 HB -0.29 -0.11 0.23 -0.04 2.12 1.91 1apsA1 VAL 13 HG13 -0.08 -0.01 -0.35 -0.04 0.97 0.49 1apsA1 VAL 13 HG23 -0.39 0.02 -0.05 -0.04 0.95 0.49 1apsA1 PHE 14 H 0.11 0.86 0.32 -0.55 8.34 9.08 1apsA1 PHE 14 HA -0.07 -0.02 0.42 -0.75 4.62 4.20 1apsA1 PHE 14 HB2 -0.06 0.15 0.26 -0.04 3.15 3.46 1apsA1 PHE 14 HB3 -0.05 -0.11 0.15 -0.04 3.06 3.01 1apsA1 PHE 14 HD2 -0.07 0.15 0.02 -0.04 7.28 7.34 1apsA1 PHE 14 HE2 -0.07 -0.04 -0.01 -0.04 7.38 7.22 1apsA1 PHE 14 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.14 1apsA1 GLY 15 H -0.08 0.52 0.11 -0.55 8.43 8.44 1apsA1 GLY 15 HA2 0.01 0.06 0.61 -0.51 4.01 4.18 1apsA1 GLY 15 HA3 -0.02 0.10 0.34 -0.51 4.01 3.92 1apsA1 ARG 16 H 0.04 0.43 -0.16 -0.55 8.46 8.22 1apsA1 ARG 16 HA 0.04 0.03 0.14 -0.75 4.34 3.80 1apsA1 ARG 16 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1apsA1 ARG 16 HB3 0.02 0.00 -0.06 -0.04 1.80 1.72 1apsA1 ARG 16 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1apsA1 ARG 16 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 1apsA1 ARG 16 HD2 0.08 0.25 0.05 -0.04 3.22 3.55 1apsA1 ARG 16 HD3 0.03 -0.03 0.08 -0.04 3.22 3.25 1apsA1 VAL 17 H 0.01 0.14 -0.28 -0.55 8.24 7.56 1apsA1 VAL 17 HA 0.00 0.16 0.81 -0.75 4.13 4.34 1apsA1 VAL 17 HB 0.01 -0.02 0.15 -0.04 2.12 2.21 1apsA1 VAL 17 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 1apsA1 VAL 17 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 1apsA1 GLN 18 H -0.00 0.45 -0.26 -0.55 8.47 8.11 1apsA1 GLN 18 HE21 0.00 0.44 0.21 -0.04 6.97 7.58 1apsA1 GLN 18 HE22 0.01 -0.07 0.05 -0.04 7.69 7.64 1apsA1 GLN 18 HA -0.00 0.01 0.28 -0.75 4.36 3.89 1apsA1 GLN 18 HB2 0.01 0.06 -0.25 -0.04 2.15 1.93 1apsA1 GLN 18 HB3 0.01 -0.24 0.18 -0.04 2.02 1.92 1apsA1 GLN 18 HG2 -0.00 -0.10 0.13 -0.04 2.40 2.39 1apsA1 GLN 18 HG3 0.00 0.11 0.16 -0.04 2.39 2.62 1apsA1 GLY 19 H 0.01 0.13 0.12 -0.55 8.43 8.15 1apsA1 GLY 19 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 1apsA1 GLY 19 HA3 0.01 0.12 0.13 -0.51 4.01 3.77 1apsA1 VAL 20 H 0.01 0.60 -0.12 -0.55 8.24 8.19 1apsA1 VAL 20 HA 0.04 0.02 0.41 -0.75 4.13 3.85 1apsA1 VAL 20 HB 0.04 -0.08 -0.08 -0.04 2.12 1.95 1apsA1 VAL 20 HG13 0.01 0.06 0.06 -0.04 0.97 1.06 1apsA1 VAL 20 HG23 -0.02 0.06 0.10 -0.04 0.95 1.05 1apsA1 CYS 21 H 0.05 0.19 0.05 -0.55 8.50 8.25 1apsA1 CYS 21 HA 0.10 0.04 0.51 -0.75 4.58 4.48 1apsA1 CYS 21 HB2 0.03 -0.15 0.21 -0.04 2.97 3.01 1apsA1 CYS 21 HB3 0.06 0.05 0.10 -0.04 2.97 3.13 1apsA1 PHE 22 H 0.26 0.47 0.00 -0.55 8.34 8.52 1apsA1 PHE 22 HA 0.11 0.17 0.66 -0.75 4.62 4.81 1apsA1 PHE 22 HB2 0.06 0.05 -0.01 -0.04 3.15 3.21 1apsA1 PHE 22 HB3 0.10 -0.04 0.04 -0.04 3.06 3.12 1apsA1 PHE 22 HD2 0.10 -0.03 -0.10 -0.04 7.28 7.21 1apsA1 PHE 22 HE2 -0.06 0.06 -0.11 -0.04 7.38 7.23 1apsA1 PHE 22 HZ -0.76 0.05 -0.14 -0.04 7.32 6.44 1apsA1 ARG 23 H 0.24 0.07 0.05 -0.55 8.46 8.27 1apsA1 ARG 23 HA 0.20 0.05 0.35 -0.75 4.34 4.19 1apsA1 ARG 23 HB2 0.13 0.03 0.04 -0.04 1.90 2.05 1apsA1 ARG 23 HB3 0.12 0.01 0.00 -0.04 1.80 1.90 1apsA1 ARG 23 HG2 0.19 -0.01 0.08 -0.04 1.67 1.89 1apsA1 ARG 23 HG3 0.12 0.06 0.04 -0.04 1.67 1.85 1apsA1 ARG 23 HD2 0.21 0.07 -0.00 -0.04 3.22 3.46 1apsA1 ARG 23 HD3 0.16 -0.05 0.01 -0.04 3.22 3.31 1apsA1 MET 24 H 0.13 0.13 0.04 -0.55 8.47 8.23 1apsA1 MET 24 HA 0.10 0.02 0.36 -0.75 4.52 4.24 1apsA1 MET 24 HB2 0.10 0.18 0.15 -0.04 2.15 2.54 1apsA1 MET 24 HB3 0.08 0.04 0.06 -0.04 2.03 2.18 1apsA1 MET 24 HG2 0.06 0.06 -0.01 -0.04 2.63 2.70 1apsA1 MET 24 HG3 0.07 0.00 0.05 -0.04 2.56 2.64 1apsA1 MET 24 HE3 0.06 0.02 -0.01 -0.04 2.10 2.12 1apsA1 TYR 25 H 0.20 0.69 -0.15 -0.55 8.29 8.48 1apsA1 TYR 25 HA 0.03 -0.01 0.22 -0.75 4.56 4.05 1apsA1 TYR 25 HB2 0.02 0.01 0.03 -0.04 3.06 3.08 1apsA1 TYR 25 HB3 -0.06 0.18 0.03 -0.04 2.98 3.09 1apsA1 TYR 25 HD2 -0.11 -0.03 -0.05 -0.04 7.15 6.92 1apsA1 TYR 25 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1apsA1 ALA 26 H -0.03 0.52 -0.19 -0.55 8.40 8.15 1apsA1 ALA 26 HA -0.05 0.05 0.27 -0.75 4.34 3.86 1apsA1 ALA 26 HB3 -0.31 -0.01 -0.06 -0.04 1.41 0.99 1apsA1 GLU 27 H 0.20 -0.01 -0.23 -0.55 8.60 8.01 1apsA1 GLU 27 HA 0.34 0.22 0.15 -0.75 4.29 4.24 1apsA1 GLU 27 HB2 0.12 -0.03 0.18 -0.04 2.09 2.32 1apsA1 GLU 27 HB3 0.12 0.03 0.12 -0.04 1.99 2.22 1apsA1 GLU 27 HG2 0.13 -0.08 0.00 -0.04 2.34 2.36 1apsA1 GLU 27 HG3 0.22 0.25 -0.01 -0.04 2.34 2.76 1apsA1 ASP 28 H 0.04 0.64 -0.04 -0.55 8.40 8.49 1apsA1 ASP 28 HA -0.01 -0.02 0.21 -0.75 4.63 4.06 1apsA1 ASP 28 HB2 -0.03 0.11 0.08 -0.04 2.71 2.83 1apsA1 ASP 28 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.61 1apsA1 GLU 29 H -0.22 0.55 0.06 -0.55 8.60 8.44 1apsA1 GLU 29 HA -0.39 -0.02 0.33 -0.75 4.29 3.45 1apsA1 GLU 29 HB2 -1.07 0.25 0.19 -0.04 2.09 1.41 1apsA1 GLU 29 HB3 -1.58 -0.06 0.06 -0.04 1.99 0.36 1apsA1 GLU 29 HG2 -0.47 -0.05 0.02 -0.04 2.34 1.81 1apsA1 GLU 29 HG3 -0.36 -0.02 0.06 -0.04 2.34 1.98 1apsA1 ALA 30 H -0.15 0.79 -0.01 -0.55 8.40 8.48 1apsA1 ALA 30 HA -0.06 -0.05 0.30 -0.75 4.34 3.78 1apsA1 ALA 30 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.28 1apsA1 ARG 31 H 0.00 0.66 0.02 -0.55 8.46 8.60 1apsA1 ARG 31 HA 0.03 -0.01 0.57 -0.75 4.34 4.18 1apsA1 ARG 31 HB2 0.04 0.00 0.17 -0.04 1.90 2.08 1apsA1 ARG 31 HB3 -0.02 0.28 0.26 -0.04 1.80 2.28 1apsA1 ARG 31 HG2 -0.01 0.01 -0.15 -0.04 1.67 1.48 1apsA1 ARG 31 HG3 0.02 -0.07 0.05 -0.04 1.67 1.64 1apsA1 ARG 31 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1apsA1 ARG 31 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1apsA1 LYS 32 H -0.12 0.47 -0.05 -0.55 8.42 8.16 1apsA1 LYS 32 HA -0.08 -0.02 0.28 -0.75 4.32 3.75 1apsA1 LYS 32 HB2 -0.24 0.13 0.17 -0.04 1.87 1.89 1apsA1 LYS 32 HB3 -0.14 -0.07 0.04 -0.04 1.79 1.58 1apsA1 LYS 32 HG2 -0.13 0.35 0.10 -0.04 1.46 1.74 1apsA1 LYS 32 HG3 -0.14 -0.08 -0.01 -0.04 1.46 1.18 1apsA1 LYS 32 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.55 1apsA1 LYS 32 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 1apsA1 LYS 32 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1apsA1 LYS 32 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1apsA1 ILE 33 H -0.20 0.68 0.03 -0.55 8.25 8.20 1apsA1 ILE 33 HA -0.11 -0.02 0.54 -0.75 4.18 3.84 1apsA1 ILE 33 HB -0.09 0.12 0.13 -0.04 1.89 2.01 1apsA1 ILE 33 HG12 -0.46 0.34 -0.07 -0.04 1.49 1.27 1apsA1 ILE 33 HG13 -0.20 -0.08 -0.13 -0.04 1.21 0.76 1apsA1 ILE 33 HG23 -0.01 -0.06 -0.08 -0.04 0.93 0.74 1apsA1 ILE 33 HD13 -0.27 -0.03 -0.06 -0.04 0.88 0.48 1apsA1 GLY 34 H -0.04 0.42 -0.32 -0.55 8.43 7.94 1apsA1 GLY 34 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 1apsA1 GLY 34 HA3 -0.00 0.02 0.79 -0.51 4.01 4.31 1apsA1 VAL 35 H 0.03 0.68 0.21 -0.55 8.24 8.61 1apsA1 VAL 35 HA 0.08 0.19 1.10 -0.75 4.13 4.74 1apsA1 VAL 35 HB 0.12 0.08 -0.08 -0.04 2.12 2.20 1apsA1 VAL 35 HG13 0.04 -0.03 -0.38 -0.04 0.97 0.56 1apsA1 VAL 35 HG23 0.03 0.00 -0.14 -0.04 0.95 0.81 1apsA1 VAL 36 H 0.17 0.80 0.33 -0.55 8.24 8.99 1apsA1 VAL 36 HA 0.23 -0.06 -0.02 -0.75 4.13 3.52 1apsA1 VAL 36 HB 0.16 0.12 0.04 -0.04 2.12 2.41 1apsA1 VAL 36 HG13 0.26 -0.02 -0.23 -0.04 0.97 0.94 1apsA1 VAL 36 HG23 0.13 -0.03 -0.22 -0.04 0.95 0.79 1apsA1 GLY 37 H 0.13 0.78 0.23 -0.55 8.43 9.02 1apsA1 GLY 37 HA2 -0.11 -0.05 0.19 -0.51 4.01 3.52 1apsA1 GLY 37 HA3 -0.03 0.37 0.82 -0.51 4.01 4.66 1apsA1 TRP 38 H -0.63 0.74 0.36 -0.55 7.97 7.89 1apsA1 TRP 38 HE1 -0.34 0.04 -0.08 -0.04 10.20 9.78 1apsA1 TRP 38 HA -0.97 0.01 0.56 -0.75 4.62 3.47 1apsA1 TRP 38 HB2 -1.34 0.12 0.06 -0.04 3.23 2.03 1apsA1 TRP 38 HB3 -0.99 0.10 -0.19 -0.04 3.23 2.11 1apsA1 TRP 38 HD1 -1.43 -0.01 -0.26 -0.04 7.22 5.49 1apsA1 TRP 38 HE3 -0.53 0.22 -0.63 -0.04 7.59 6.62 1apsA1 TRP 38 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 1apsA1 TRP 38 HZ3 -0.13 -0.09 -0.10 -0.04 7.13 6.77 1apsA1 TRP 38 HH2 -0.05 0.02 -0.05 -0.04 7.19 7.07 1apsA1 VAL 39 H -0.09 0.53 0.13 -0.55 8.24 8.26 1apsA1 VAL 39 HA 0.13 0.29 0.80 -0.75 4.13 4.61 1apsA1 VAL 39 HB 0.16 0.04 -0.22 -0.04 2.12 2.06 1apsA1 VAL 39 HG13 0.19 -0.03 -0.18 -0.04 0.97 0.91 1apsA1 VAL 39 HG23 0.51 0.01 -0.20 -0.04 0.95 1.23 1apsA1 LYS 40 H -0.08 0.97 0.16 -0.55 8.42 8.92 1apsA1 LYS 40 HA 0.25 -0.11 0.84 -0.75 4.32 4.54 1apsA1 LYS 40 HB2 0.21 -0.00 -0.14 -0.04 1.87 1.90 1apsA1 LYS 40 HB3 -0.14 -0.06 -0.14 -0.04 1.79 1.41 1apsA1 LYS 40 HG2 0.05 0.05 -0.30 -0.04 1.46 1.21 1apsA1 LYS 40 HG3 0.24 -0.03 -0.01 -0.04 1.46 1.62 1apsA1 LYS 40 HD2 0.21 0.00 -0.05 -0.04 1.69 1.82 1apsA1 LYS 40 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1apsA1 LYS 40 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 1apsA1 LYS 40 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.89 1apsA1 ASN 41 H 0.10 0.08 0.09 -0.55 8.53 8.24 1apsA1 ASN 41 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 1apsA1 ASN 41 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 1apsA1 ASN 41 HA -0.00 0.10 0.71 -0.75 4.76 4.81 1apsA1 ASN 41 HB2 0.03 0.11 0.04 -0.04 2.88 3.02 1apsA1 ASN 41 HB3 0.06 -0.05 0.04 -0.04 2.79 2.80 1apsA1 THR 42 H -0.03 0.18 -0.01 -0.55 8.28 7.87 1apsA1 THR 42 HA -0.01 0.21 0.78 -0.75 4.39 4.62 1apsA1 THR 42 HB -0.03 -0.12 0.08 -0.04 4.32 4.20 1apsA1 THR 42 HG23 -0.07 0.07 -0.04 -0.04 1.22 1.14 1apsA1 SER 43 H -0.01 0.15 0.09 -0.55 8.46 8.14 1apsA1 SER 43 HA -0.00 0.11 0.42 -0.75 4.49 4.27 1apsA1 SER 43 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 1apsA1 SER 43 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 1apsA1 LYS 44 H -0.02 0.07 -0.15 -0.55 8.42 7.76 1apsA1 LYS 44 HA -0.01 0.20 0.68 -0.75 4.32 4.44 1apsA1 LYS 44 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.89 1apsA1 LYS 44 HB3 -0.00 0.27 0.25 -0.04 1.79 2.26 1apsA1 LYS 44 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.46 1apsA1 LYS 44 HG3 -0.00 -0.14 -0.13 -0.04 1.46 1.15 1apsA1 LYS 44 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1apsA1 LYS 44 HD3 0.00 0.08 0.06 -0.04 1.68 1.77 1apsA1 LYS 44 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1apsA1 LYS 44 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1apsA1 GLY 45 H -0.02 0.31 -0.41 -0.55 8.43 7.76 1apsA1 GLY 45 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 1apsA1 GLY 45 HA3 -0.02 0.11 0.11 -0.51 4.01 3.69 1apsA1 THR 46 H -0.08 0.42 -0.05 -0.55 8.28 8.03 1apsA1 THR 46 HA -0.23 0.37 0.88 -0.75 4.39 4.66 1apsA1 THR 46 HB -0.25 -0.00 0.05 -0.04 4.32 4.08 1apsA1 THR 46 HG23 -0.17 0.04 0.01 -0.04 1.22 1.06 1apsA1 VAL 47 H -0.20 0.52 0.20 -0.55 8.24 8.21 1apsA1 VAL 47 HA -0.17 0.18 0.75 -0.75 4.13 4.13 1apsA1 VAL 47 HB -0.31 -0.00 0.25 -0.04 2.12 2.02 1apsA1 VAL 47 HG13 -0.36 -0.03 -0.01 -0.04 0.97 0.52 1apsA1 VAL 47 HG23 -0.06 0.03 0.03 -0.04 0.95 0.90 1apsA1 THR 48 H -0.26 0.48 0.37 -0.55 8.28 8.31 1apsA1 THR 48 HA -0.82 0.30 0.54 -0.75 4.39 3.66 1apsA1 THR 48 HB -0.37 -0.02 0.11 -0.04 4.32 4.00 1apsA1 THR 48 HG23 -0.20 0.04 0.06 -0.04 1.22 1.07 1apsA1 GLY 49 H -0.71 0.25 0.26 -0.55 8.43 7.69 1apsA1 GLY 49 HA2 -1.16 -0.04 0.27 -0.51 4.01 2.58 1apsA1 GLY 49 HA3 -0.71 0.26 0.75 -0.51 4.01 3.80 1apsA1 GLN 50 H -0.82 0.49 0.25 -0.55 8.47 7.85 1apsA1 GLN 50 HE21 -0.11 -0.00 -0.08 -0.04 6.97 6.74 1apsA1 GLN 50 HE22 0.31 0.01 -0.06 -0.04 7.69 7.91 1apsA1 GLN 50 HA -0.24 0.28 0.63 -0.75 4.36 4.27 1apsA1 GLN 50 HB2 -1.25 -0.09 0.11 -0.04 2.15 0.88 1apsA1 GLN 50 HB3 -0.25 0.05 -0.07 -0.04 2.02 1.70 1apsA1 GLN 50 HG2 -0.25 0.10 -0.16 -0.04 2.40 2.05 1apsA1 GLN 50 HG3 -0.79 -0.13 -0.26 -0.04 2.39 1.17 1apsA1 VAL 51 H 0.08 0.88 0.35 -0.55 8.24 9.00 1apsA1 VAL 51 HA 0.30 0.20 0.81 -0.75 4.13 4.68 1apsA1 VAL 51 HB 0.13 0.00 0.14 -0.04 2.12 2.36 1apsA1 VAL 51 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1apsA1 VAL 51 HG23 0.19 -0.00 -0.22 -0.04 0.95 0.87 1apsA1 GLN 52 H 0.18 0.86 0.23 -0.55 8.47 9.19 1apsA1 GLN 52 HE21 0.06 0.54 -0.36 -0.04 6.97 7.18 1apsA1 GLN 52 HE22 0.05 -0.13 -0.47 -0.04 7.69 7.11 1apsA1 GLN 52 HA 0.09 0.29 0.80 -0.75 4.36 4.79 1apsA1 GLN 52 HB2 0.18 -0.05 -0.08 -0.04 2.15 2.16 1apsA1 GLN 52 HB3 0.16 -0.08 -0.11 -0.04 2.02 1.95 1apsA1 GLN 52 HG2 0.10 -0.01 -0.09 -0.04 2.40 2.36 1apsA1 GLN 52 HG3 0.12 -0.01 -0.08 -0.04 2.39 2.38 1apsA1 GLY 53 H 0.06 0.35 0.02 -0.55 8.43 8.32 1apsA1 GLY 53 HA2 0.07 0.12 0.50 -0.51 4.01 4.19 1apsA1 GLY 53 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 1apsA1 PRO 54 HA 0.02 0.22 0.81 -0.51 4.44 4.98 1apsA1 PRO 54 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1apsA1 PRO 54 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 1apsA1 PRO 54 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 1apsA1 PRO 54 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1apsA1 PRO 54 HD2 0.03 0.34 0.30 -0.04 3.68 4.31 1apsA1 PRO 54 HD3 0.04 0.09 0.12 -0.04 3.65 3.85 1apsA1 GLU 55 H 0.01 0.76 0.33 -0.55 8.60 9.15 1apsA1 GLU 55 HA 0.00 0.03 0.31 -0.75 4.29 3.88 1apsA1 GLU 55 HB2 0.00 0.17 0.23 -0.04 2.09 2.45 1apsA1 GLU 55 HB3 0.00 -0.11 0.20 -0.04 1.99 2.05 1apsA1 GLU 55 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 1apsA1 GLU 55 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1apsA1 GLU 56 H -0.00 0.13 -0.03 -0.55 8.60 8.15 1apsA1 GLU 56 HA -0.01 0.03 0.26 -0.75 4.29 3.81 1apsA1 GLU 56 HB2 -0.01 0.04 0.10 -0.04 2.09 2.17 1apsA1 GLU 56 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 1apsA1 GLU 56 HG2 -0.01 0.11 -0.04 -0.04 2.34 2.36 1apsA1 GLU 56 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1apsA1 LYS 57 H -0.00 0.25 -0.36 -0.55 8.42 7.75 1apsA1 LYS 57 HA -0.01 0.05 0.30 -0.75 4.32 3.90 1apsA1 LYS 57 HB2 0.01 0.11 0.09 -0.04 1.87 2.03 1apsA1 LYS 57 HB3 0.00 0.00 -0.19 -0.04 1.79 1.57 1apsA1 LYS 57 HG2 -0.01 0.26 0.14 -0.04 1.46 1.81 1apsA1 LYS 57 HG3 -0.00 -0.23 0.04 -0.04 1.46 1.23 1apsA1 LYS 57 HD2 0.01 -0.10 0.14 -0.04 1.69 1.69 1apsA1 LYS 57 HD3 0.01 0.15 0.23 -0.04 1.68 2.03 1apsA1 LYS 57 HE2 -0.00 -0.12 0.07 -0.04 2.99 2.90 1apsA1 LYS 57 HE3 0.00 -0.05 0.10 -0.04 2.99 3.01 1apsA1 VAL 58 H 0.00 0.48 -0.13 -0.55 8.24 8.04 1apsA1 VAL 58 HA -0.00 0.01 0.26 -0.75 4.13 3.64 1apsA1 VAL 58 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 1apsA1 VAL 58 HG13 0.03 0.04 -0.14 -0.04 0.97 0.85 1apsA1 VAL 58 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 1apsA1 ASN 59 H -0.03 0.53 -0.15 -0.55 8.53 8.34 1apsA1 ASN 59 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 1apsA1 ASN 59 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 1apsA1 ASN 59 HA -0.08 0.00 0.40 -0.75 4.76 4.33 1apsA1 ASN 59 HB2 -0.03 0.27 0.11 -0.04 2.88 3.19 1apsA1 ASN 59 HB3 -0.03 -0.04 -0.06 -0.04 2.79 2.61 1apsA1 SER 60 H -0.02 0.49 -0.09 -0.55 8.46 8.29 1apsA1 SER 60 HA -0.01 -0.01 0.55 -0.75 4.49 4.26 1apsA1 SER 60 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1apsA1 SER 60 HB3 -0.02 0.22 0.24 -0.04 3.93 4.33 1apsA1 MET 61 H 0.02 0.67 -0.03 -0.55 8.47 8.58 1apsA1 MET 61 HA 0.34 -0.06 0.28 -0.75 4.52 4.33 1apsA1 MET 61 HB2 0.03 0.16 0.05 -0.04 2.15 2.34 1apsA1 MET 61 HB3 -0.03 0.05 -0.11 -0.04 2.03 1.90 1apsA1 MET 61 HG2 0.25 -0.03 -0.07 -0.04 2.63 2.73 1apsA1 MET 61 HG3 0.02 -0.03 -0.15 -0.04 2.56 2.36 1apsA1 MET 61 HE3 -0.56 -0.02 -0.15 -0.04 2.10 1.34 1apsA1 LYS 62 H -0.16 0.64 -0.10 -0.55 8.42 8.24 1apsA1 LYS 62 HA -0.95 0.05 0.59 -0.75 4.32 3.25 1apsA1 LYS 62 HB2 -0.28 0.08 0.10 -0.04 1.87 1.73 1apsA1 LYS 62 HB3 -0.59 -0.06 -0.07 -0.04 1.79 1.02 1apsA1 LYS 62 HG2 -1.03 -0.04 -0.05 -0.04 1.46 0.30 1apsA1 LYS 62 HG3 -0.31 0.14 -0.04 -0.04 1.46 1.21 1apsA1 LYS 62 HD2 -0.18 -0.03 -0.09 -0.04 1.69 1.34 1apsA1 LYS 62 HD3 -0.31 -0.02 -0.05 -0.04 1.68 1.26 1apsA1 LYS 62 HE2 -0.08 -0.01 -0.10 -0.04 2.99 2.76 1apsA1 LYS 62 HE3 -0.08 -0.01 -0.13 -0.04 2.99 2.73 1apsA1 SER 63 H -0.08 0.49 -0.09 -0.55 8.46 8.24 1apsA1 SER 63 HA -0.00 -0.03 0.66 -0.75 4.49 4.36 1apsA1 SER 63 HB2 0.04 0.17 0.19 -0.04 3.95 4.30 1apsA1 SER 63 HB3 0.04 -0.12 0.03 -0.04 3.93 3.83 1apsA1 TRP 64 H 0.20 0.60 -0.04 -0.55 7.97 8.19 1apsA1 TRP 64 HE1 -0.43 -0.02 0.01 -0.04 10.20 9.71 1apsA1 TRP 64 HA 0.01 -0.03 0.57 -0.75 4.62 4.42 1apsA1 TRP 64 HB2 -0.08 -0.01 0.08 -0.04 3.23 3.18 1apsA1 TRP 64 HB3 -0.10 0.11 0.13 -0.04 3.23 3.32 1apsA1 TRP 64 HD1 -0.00 0.05 0.11 -0.04 7.22 7.33 1apsA1 TRP 64 HE3 -0.22 0.02 -0.06 -0.04 7.59 7.29 1apsA1 TRP 64 HZ2 -1.25 -0.03 -0.28 -0.04 7.44 5.84 1apsA1 TRP 64 HZ3 -0.42 -0.03 -0.10 -0.04 7.13 6.53 1apsA1 TRP 64 HH2 -0.56 0.09 0.10 -0.04 7.19 6.78 1apsA1 LEU 65 H -1.45 0.14 0.11 -0.55 8.37 6.62 1apsA1 LEU 65 HA -0.62 -0.02 0.33 -0.75 4.35 3.28 1apsA1 LEU 65 HB2 0.15 0.20 -0.13 -0.04 1.64 1.83 1apsA1 LEU 65 HB3 -0.20 -0.10 -0.10 -0.04 1.64 1.20 1apsA1 LEU 65 HG -0.77 0.19 -0.30 -0.04 1.64 0.71 1apsA1 LEU 65 HD13 -0.33 -0.02 -0.20 -0.04 0.93 0.34 1apsA1 LEU 65 HD23 -1.55 -0.03 -0.05 -0.04 0.89 -0.79 1apsA1 SER 66 H 0.14 0.82 -0.29 -0.55 8.46 8.59 1apsA1 SER 66 HA 0.06 -0.00 0.59 -0.75 4.49 4.38 1apsA1 SER 66 HB2 0.11 -0.11 0.04 -0.04 3.95 3.95 1apsA1 SER 66 HB3 0.26 0.09 0.13 -0.04 3.93 4.37 1apsA1 LYS 67 H 0.12 0.43 -0.12 -0.55 8.42 8.30 1apsA1 LYS 67 HA 0.13 0.02 0.56 -0.75 4.32 4.28 1apsA1 LYS 67 HB2 0.18 0.29 0.20 -0.04 1.87 2.50 1apsA1 LYS 67 HB3 0.40 -0.17 0.22 -0.04 1.79 2.20 1apsA1 LYS 67 HG2 0.14 0.01 0.00 -0.04 1.46 1.57 1apsA1 LYS 67 HG3 0.17 0.01 -0.02 -0.04 1.46 1.58 1apsA1 LYS 67 HD2 0.45 -0.08 -0.16 -0.04 1.69 1.87 1apsA1 LYS 67 HD3 0.22 0.02 -0.36 -0.04 1.68 1.53 1apsA1 LYS 67 HE2 0.14 -0.03 -0.10 -0.04 2.99 2.96 1apsA1 LYS 67 HE3 0.09 0.02 -0.07 -0.04 2.99 2.99 1apsA1 VAL 68 H 0.10 0.25 -0.05 -0.55 8.24 8.00 1apsA1 VAL 68 HA 0.13 0.15 0.81 -0.75 4.13 4.47 1apsA1 VAL 68 HB 0.01 -0.14 0.07 -0.04 2.12 2.03 1apsA1 VAL 68 HG13 0.05 0.07 -0.23 -0.04 0.97 0.82 1apsA1 VAL 68 HG23 0.04 0.02 0.12 -0.04 0.95 1.09 1apsA1 GLY 69 H 0.27 0.24 0.03 -0.55 8.43 8.42 1apsA1 GLY 69 HA2 -0.02 0.13 0.69 -0.51 4.01 4.31 1apsA1 GLY 69 HA3 0.09 0.02 0.24 -0.51 4.01 3.84 1apsA1 SER 70 H -0.11 0.16 0.11 -0.55 8.46 8.08 1apsA1 SER 70 HA -0.31 0.30 0.72 -0.75 4.49 4.45 1apsA1 SER 70 HB2 -0.09 0.04 -0.24 -0.04 3.95 3.63 1apsA1 SER 70 HB3 -0.06 -0.01 -0.03 -0.04 3.93 3.78 1apsA1 PRO 71 HA -0.00 0.19 0.57 -0.51 4.44 4.69 1apsA1 PRO 71 HB2 0.03 -0.02 0.16 -0.04 2.28 2.41 1apsA1 PRO 71 HB3 0.05 -0.00 0.14 -0.04 2.02 2.16 1apsA1 PRO 71 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1apsA1 PRO 71 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 1apsA1 PRO 71 HD2 -0.15 0.25 0.33 -0.04 3.68 4.07 1apsA1 PRO 71 HD3 -0.28 0.12 0.04 -0.04 3.65 3.48 1apsA1 SER 72 H -0.03 0.12 -0.20 -0.55 8.46 7.80 1apsA1 SER 72 HA -0.00 0.08 0.44 -0.75 4.49 4.25 1apsA1 SER 72 HB2 0.01 -0.10 -0.03 -0.04 3.95 3.80 1apsA1 SER 72 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1apsA1 SER 73 H -0.00 0.11 0.16 -0.55 8.46 8.18 1apsA1 SER 73 HA -0.00 0.18 0.63 -0.75 4.49 4.54 1apsA1 SER 73 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1apsA1 SER 73 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 1apsA1 ARG 74 H -0.00 0.13 0.08 -0.55 8.46 8.12 1apsA1 ARG 74 HA -0.02 0.14 0.69 -0.75 4.34 4.40 1apsA1 ARG 74 HB2 0.00 0.08 -0.06 -0.04 1.90 1.88 1apsA1 ARG 74 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 1apsA1 ARG 74 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1apsA1 ARG 74 HG3 0.01 0.03 -0.06 -0.04 1.67 1.60 1apsA1 ARG 74 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1apsA1 ARG 74 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1apsA1 ILE 75 H -0.01 0.24 -0.04 -0.55 8.25 7.89 1apsA1 ILE 75 HA 0.05 0.02 0.52 -0.75 4.18 4.02 1apsA1 ILE 75 HB 0.04 0.00 0.14 -0.04 1.89 2.04 1apsA1 ILE 75 HG12 0.31 0.01 0.03 -0.04 1.49 1.80 1apsA1 ILE 75 HG13 0.17 -0.09 -0.14 -0.04 1.21 1.11 1apsA1 ILE 75 HG23 0.13 0.00 -0.06 -0.04 0.93 0.96 1apsA1 ILE 75 HD13 -0.15 0.04 0.01 -0.04 0.88 0.74 1apsA1 ASP 76 H 0.02 0.29 -0.14 -0.55 8.40 8.02 1apsA1 ASP 76 HA 0.02 0.05 0.51 -0.75 4.63 4.46 1apsA1 ASP 76 HB2 0.02 0.01 0.09 -0.04 2.71 2.80 1apsA1 ASP 76 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 1apsA1 ARG 77 H 0.03 0.41 0.23 -0.55 8.46 8.58 1apsA1 ARG 77 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1apsA1 ARG 77 HB2 0.01 -0.02 -0.08 -0.04 1.90 1.77 1apsA1 ARG 77 HB3 0.09 0.07 -0.18 -0.04 1.80 1.74 1apsA1 ARG 77 HG2 -0.14 -0.03 -0.09 -0.04 1.67 1.36 1apsA1 ARG 77 HG3 0.09 0.01 -0.41 -0.04 1.67 1.31 1apsA1 ARG 77 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1apsA1 ARG 77 HD3 -0.05 -0.02 -0.08 -0.04 3.22 3.04 1apsA1 THR 78 H -0.02 0.20 0.15 -0.55 8.28 8.06 1apsA1 THR 78 HA -0.13 0.28 0.98 -0.75 4.39 4.77 1apsA1 THR 78 HB -0.24 0.03 -0.04 -0.04 4.32 4.03 1apsA1 THR 78 HG23 -0.57 -0.02 -0.26 -0.04 1.22 0.34 1apsA1 ASN 79 H -0.09 0.71 0.36 -0.55 8.53 8.96 1apsA1 ASN 79 HD21 0.04 0.01 -0.00 -0.04 7.03 7.04 1apsA1 ASN 79 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.69 1apsA1 ASN 79 HA -0.09 0.10 0.77 -0.75 4.76 4.79 1apsA1 ASN 79 HB2 0.21 -0.00 0.03 -0.04 2.88 3.07 1apsA1 ASN 79 HB3 0.21 0.02 0.12 -0.04 2.79 3.10 1apsA1 PHE 80 H 0.13 0.19 0.04 -0.55 8.34 8.14 1apsA1 PHE 80 HA 0.04 0.24 0.87 -0.75 4.62 5.01 1apsA1 PHE 80 HB2 0.02 -0.03 0.17 -0.04 3.15 3.26 1apsA1 PHE 80 HB3 0.02 0.02 0.01 -0.04 3.06 3.07 1apsA1 PHE 80 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 1apsA1 PHE 80 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.17 1apsA1 PHE 80 HZ -0.12 0.11 -0.02 -0.04 7.32 7.25 1apsA1 SER 81 H 0.07 0.61 0.23 -0.55 8.46 8.82 1apsA1 SER 81 HA 0.07 0.10 0.57 -0.75 4.49 4.48 1apsA1 SER 81 HB2 0.03 -0.10 -0.01 -0.04 3.95 3.83 1apsA1 SER 81 HB3 0.05 0.03 -0.12 -0.04 3.93 3.84 1apsA1 ASN 82 H 0.02 0.08 0.05 -0.55 8.53 8.13 1apsA1 ASN 82 HD21 -0.03 0.17 -0.37 -0.04 7.03 6.76 1apsA1 ASN 82 HD22 -0.02 -0.02 -0.09 -0.04 7.74 7.57 1apsA1 ASN 82 HA 0.01 -0.01 0.38 -0.75 4.76 4.38 1apsA1 ASN 82 HB2 -0.02 0.19 0.55 -0.04 2.88 3.56 1apsA1 ASN 82 HB3 -0.01 0.00 0.10 -0.04 2.79 2.85 1apsA1 GLU 83 H 0.02 0.15 0.07 -0.55 8.60 8.29 1apsA1 GLU 83 HA 0.03 0.21 0.79 -0.75 4.29 4.57 1apsA1 GLU 83 HB2 0.02 -0.05 0.14 -0.04 2.09 2.17 1apsA1 GLU 83 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 1apsA1 GLU 83 HG2 0.02 0.02 -0.07 -0.04 2.34 2.26 1apsA1 GLU 83 HG3 0.04 0.06 -0.06 -0.04 2.34 2.33 1apsA1 LYS 84 H 0.02 0.79 0.10 -0.55 8.42 8.78 1apsA1 LYS 84 HA 0.02 0.05 0.72 -0.75 4.32 4.34 1apsA1 LYS 84 HB2 0.02 0.03 0.01 -0.04 1.87 1.89 1apsA1 LYS 84 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.74 1apsA1 LYS 84 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 1apsA1 LYS 84 HG3 0.03 0.01 0.11 -0.04 1.46 1.56 1apsA1 LYS 84 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 1apsA1 LYS 84 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1apsA1 LYS 84 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 1apsA1 LYS 84 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1apsA1 THR 85 H 0.02 0.12 0.07 -0.55 8.28 7.94 1apsA1 THR 85 HA 0.02 0.05 0.80 -0.75 4.39 4.50 1apsA1 THR 85 HB 0.02 0.26 -0.02 -0.04 4.32 4.53 1apsA1 THR 85 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.08 1apsA1 ILE 86 H 0.03 0.71 0.38 -0.55 8.25 8.81 1apsA1 ILE 86 HA 0.02 0.05 0.69 -0.75 4.18 4.19 1apsA1 ILE 86 HB 0.03 -0.10 0.21 -0.04 1.89 1.98 1apsA1 ILE 86 HG12 0.05 -0.09 0.04 -0.04 1.49 1.44 1apsA1 ILE 86 HG13 0.04 0.08 -0.25 -0.04 1.21 1.05 1apsA1 ILE 86 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1apsA1 ILE 86 HD13 0.06 0.03 -0.02 -0.04 0.88 0.90 1apsA1 SER 87 H 0.02 0.21 0.21 -0.55 8.46 8.35 1apsA1 SER 87 HA 0.02 0.09 0.88 -0.75 4.49 4.72 1apsA1 SER 87 HB2 0.01 0.33 -0.03 -0.04 3.95 4.22 1apsA1 SER 87 HB3 0.01 -0.06 0.02 -0.04 3.93 3.87 1apsA1 LYS 88 H 0.02 0.09 0.06 -0.55 8.42 8.04 1apsA1 LYS 88 HA 0.03 0.00 0.29 -0.75 4.32 3.89 1apsA1 LYS 88 HB2 0.01 0.11 -0.23 -0.04 1.87 1.72 1apsA1 LYS 88 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1apsA1 LYS 88 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1apsA1 LYS 88 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1apsA1 LYS 88 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1apsA1 LYS 88 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.56 1apsA1 LYS 88 HE2 0.01 0.03 -0.17 -0.04 2.99 2.82 1apsA1 LYS 88 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1apsA1 LEU 89 H 0.04 0.15 0.04 -0.55 8.37 8.05 1apsA1 LEU 89 HA 0.09 0.13 0.70 -0.75 4.35 4.51 1apsA1 LEU 89 HB2 0.06 0.00 0.18 -0.04 1.64 1.84 1apsA1 LEU 89 HB3 0.11 0.05 0.02 -0.04 1.64 1.77 1apsA1 LEU 89 HG 0.05 -0.11 -0.19 -0.04 1.64 1.35 1apsA1 LEU 89 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 1apsA1 LEU 89 HD23 0.09 0.02 -0.30 -0.04 0.89 0.66 1apsA1 GLU 90 H 0.06 0.27 -0.03 -0.55 8.60 8.35 1apsA1 GLU 90 HA -0.06 0.10 0.18 -0.75 4.29 3.75 1apsA1 GLU 90 HB2 -0.11 0.02 0.08 -0.04 2.09 2.04 1apsA1 GLU 90 HB3 -0.25 -0.01 0.16 -0.04 1.99 1.85 1apsA1 GLU 90 HG2 -0.05 -0.03 -0.11 -0.04 2.34 2.11 1apsA1 GLU 90 HG3 -0.01 0.10 -0.17 -0.04 2.34 2.22 1apsA1 TYR 91 H 0.11 0.51 -0.31 -0.55 8.29 8.05 1apsA1 TYR 91 HA 0.09 0.10 0.70 -0.75 4.56 4.69 1apsA1 TYR 91 HB2 0.14 -0.09 -0.16 -0.04 3.06 2.91 1apsA1 TYR 91 HB3 0.14 0.15 -0.08 -0.04 2.98 3.15 1apsA1 TYR 91 HD2 0.15 -0.06 -0.13 -0.04 7.15 7.06 1apsA1 TYR 91 HE2 0.16 -0.03 -0.07 -0.04 6.85 6.87 1apsA1 SER 92 H 0.22 0.14 0.08 -0.55 8.46 8.36 1apsA1 SER 92 HA 0.11 0.07 0.71 -0.75 4.49 4.63 1apsA1 SER 92 HB2 0.08 0.02 0.13 -0.04 3.95 4.14 1apsA1 SER 92 HB3 0.08 0.01 0.11 -0.04 3.93 4.09 1apsA1 ASN 93 H 0.14 0.30 0.10 -0.55 8.53 8.51 1apsA1 ASN 93 HD21 0.08 0.05 0.08 -0.04 7.03 7.20 1apsA1 ASN 93 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 1apsA1 ASN 93 HA 0.14 0.06 0.13 -0.75 4.76 4.34 1apsA1 ASN 93 HB2 0.10 0.02 -0.30 -0.04 2.88 2.65 1apsA1 ASN 93 HB3 0.13 0.13 0.14 -0.04 2.79 3.16 1apsA1 PHE 94 H 0.26 0.36 0.18 -0.55 8.34 8.59 1apsA1 PHE 94 HA 0.10 0.16 0.36 -0.75 4.62 4.47 1apsA1 PHE 94 HB2 0.08 0.10 -0.23 -0.04 3.15 3.06 1apsA1 PHE 94 HB3 0.08 0.02 -0.02 -0.04 3.06 3.09 1apsA1 PHE 94 HD2 0.07 0.01 -0.46 -0.04 7.28 6.86 1apsA1 PHE 94 HE2 0.12 0.02 -0.20 -0.04 7.38 7.28 1apsA1 PHE 94 HZ 0.25 0.03 -0.31 -0.04 7.32 7.24 1apsA1 SER 95 H -0.29 0.48 -0.06 -0.55 8.46 8.05 1apsA1 SER 95 HA 0.10 0.11 0.62 -0.75 4.49 4.56 1apsA1 SER 95 HB2 0.15 -0.08 0.19 -0.04 3.95 4.17 1apsA1 SER 95 HB3 0.09 0.26 -0.01 -0.04 3.93 4.23 1apsA1 VAL 96 H 0.22 0.17 0.15 -0.55 8.24 8.22 1apsA1 VAL 96 HA 0.14 0.06 0.29 -0.75 4.13 3.87 1apsA1 VAL 96 HB 0.13 -0.12 0.21 -0.04 2.12 2.30 1apsA1 VAL 96 HG13 0.10 -0.00 -0.00 -0.04 0.97 1.02 1apsA1 VAL 96 HG23 0.15 0.05 -0.00 -0.04 0.95 1.11 1apsA1 ARG 97 H 0.15 0.09 0.14 -0.55 8.46 8.29 1apsA1 ARG 97 HA 0.17 0.20 0.69 -0.75 4.34 4.64 1apsA1 ARG 97 HB2 0.11 -0.03 0.08 -0.04 1.90 2.02 1apsA1 ARG 97 HB3 0.13 -0.03 0.08 -0.04 1.80 1.94 1apsA1 ARG 97 HG2 0.09 -0.05 0.15 -0.04 1.67 1.82 1apsA1 ARG 97 HG3 0.08 0.06 0.10 -0.04 1.67 1.88 1apsA1 ARG 97 HD2 0.06 0.03 0.00 -0.04 3.22 3.27 1apsA1 ARG 97 HD3 0.07 -0.02 0.03 -0.04 3.22 3.26 1apsA1 TYR 98 H 0.23 0.76 0.37 -0.55 8.29 9.10 1apsA1 TYR 98 HA -0.13 0.20 0.56 -0.75 4.56 4.44 1apsA1 TYR 98 HB2 -0.45 0.05 0.11 -0.04 3.06 2.73 1apsA1 TYR 98 HB3 -0.52 -0.01 0.08 -0.04 2.98 2.50 1apsA1 TYR 98 HD2 -0.73 -0.05 -0.64 -0.04 7.15 5.69 1apsA1 TYR 98 HE2 -0.45 -0.12 -0.06 -0.04 6.85 6.18