============================================================================= 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 -1.450 2.267 -1.640 -99.200 -91.000 PHE 14 1.000 -9.367 -4.540 -3.867 -99.200 -91.000 PHE 22 1.000 -2.867 2.370 3.997 -99.200 -91.000 TYR 25 0.840 -1.117 0.193 10.070 -99.200 -91.000 TRP 38 1.040 0.163 10.453 -3.870 -99.200 -91.000 TRP6 38 1.020 -2.077 10.123 -4.430 -99.200 -91.000 TRP 64 1.040 2.390 -2.207 6.557 -99.200 -91.000 TRP6 64 1.020 3.313 -0.210 5.767 -99.200 -91.000 PHE 80 1.000 0.327 -3.917 -2.890 -99.200 -91.000 TYR 91 0.840 3.673 13.597 -1.540 -99.200 -91.000 PHE 94 1.000 2.060 5.153 1.663 -99.200 -91.000 TYR 98 0.840 -3.067 14.063 0.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apsA4 SER 1 HA 0.01 -0.13 0.26 -0.75 4.49 3.87 1apsA4 SER 1 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1apsA4 SER 1 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 1apsA4 THR 2 H 0.01 0.08 0.09 -0.55 8.28 7.91 1apsA4 THR 2 HA 0.02 0.32 0.69 -0.75 4.39 4.66 1apsA4 THR 2 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1apsA4 THR 2 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1apsA4 ALA 3 H 0.01 0.01 -0.12 -0.55 8.40 7.75 1apsA4 ALA 3 HA 0.01 0.11 0.69 -0.75 4.34 4.39 1apsA4 ALA 3 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1apsA4 ARG 4 H 0.01 0.65 -0.47 -0.55 8.46 8.10 1apsA4 ARG 4 HA 0.01 0.09 0.51 -0.75 4.34 4.20 1apsA4 ARG 4 HB2 0.01 0.18 -0.49 -0.04 1.90 1.56 1apsA4 ARG 4 HB3 0.02 0.07 -0.45 -0.04 1.80 1.39 1apsA4 ARG 4 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 1apsA4 ARG 4 HG3 0.01 -0.08 -0.09 -0.04 1.67 1.47 1apsA4 ARG 4 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1apsA4 ARG 4 HD3 0.01 -0.10 0.02 -0.04 3.22 3.12 1apsA4 PRO 5 HA 0.00 0.14 0.41 -0.51 4.44 4.49 1apsA4 PRO 5 HB2 0.00 -0.11 0.26 -0.04 2.28 2.39 1apsA4 PRO 5 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1apsA4 PRO 5 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1apsA4 PRO 5 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1apsA4 PRO 5 HD2 0.01 0.14 0.13 -0.04 3.68 3.92 1apsA4 PRO 5 HD3 0.01 0.14 0.01 -0.04 3.65 3.76 1apsA4 LEU 6 H 0.01 0.55 -0.91 -0.55 8.37 7.48 1apsA4 LEU 6 HA 0.01 0.04 0.68 -0.75 4.35 4.33 1apsA4 LEU 6 HB2 0.02 0.20 0.01 -0.04 1.64 1.83 1apsA4 LEU 6 HB3 0.03 0.05 -0.17 -0.04 1.64 1.51 1apsA4 LEU 6 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 1apsA4 LEU 6 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.60 1apsA4 LEU 6 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.74 1apsA4 LYS 7 H 0.01 0.73 0.25 -0.55 8.42 8.86 1apsA4 LYS 7 HA 0.02 0.08 0.53 -0.75 4.32 4.19 1apsA4 LYS 7 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 1apsA4 LYS 7 HB3 0.00 -0.00 -0.09 -0.04 1.79 1.66 1apsA4 LYS 7 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 1apsA4 LYS 7 HG3 0.00 -0.04 -0.27 -0.04 1.46 1.11 1apsA4 LYS 7 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1apsA4 LYS 7 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.58 1apsA4 LYS 7 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1apsA4 LYS 7 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1apsA4 SER 8 H 0.03 0.74 0.36 -0.55 8.46 9.04 1apsA4 SER 8 HA 0.02 0.36 1.00 -0.75 4.49 5.12 1apsA4 SER 8 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 1apsA4 SER 8 HB3 0.05 -0.08 0.27 -0.04 3.93 4.13 1apsA4 VAL 9 H 0.03 0.69 0.25 -0.55 8.24 8.66 1apsA4 VAL 9 HA 0.03 0.45 0.98 -0.75 4.13 4.84 1apsA4 VAL 9 HB 0.05 -0.10 -0.18 -0.04 2.12 1.86 1apsA4 VAL 9 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 1apsA4 VAL 9 HG23 0.14 -0.01 -0.28 -0.04 0.95 0.76 1apsA4 ASP 10 H -0.01 0.69 0.38 -0.55 8.40 8.91 1apsA4 ASP 10 HA -0.34 0.25 1.11 -0.75 4.63 4.90 1apsA4 ASP 10 HB2 -0.12 -0.04 0.08 -0.04 2.71 2.58 1apsA4 ASP 10 HB3 -0.13 -0.07 0.08 -0.04 2.70 2.55 1apsA4 TYR 11 H -1.08 0.38 0.25 -0.55 8.29 7.29 1apsA4 TYR 11 HA -0.45 0.19 0.80 -0.75 4.56 4.34 1apsA4 TYR 11 HB2 -0.72 0.04 -0.00 -0.04 3.06 2.33 1apsA4 TYR 11 HB3 -0.61 -0.02 -0.08 -0.04 2.98 2.23 1apsA4 TYR 11 HD2 -0.18 0.03 -0.13 -0.04 7.15 6.84 1apsA4 TYR 11 HE2 -0.22 -0.02 -0.37 -0.04 6.85 6.21 1apsA4 GLU 12 H -0.46 0.72 0.25 -0.55 8.60 8.56 1apsA4 GLU 12 HA -0.38 0.14 0.68 -0.75 4.29 3.98 1apsA4 GLU 12 HB2 -0.38 -0.06 0.27 -0.04 2.09 1.88 1apsA4 GLU 12 HB3 -0.34 -0.04 0.10 -0.04 1.99 1.67 1apsA4 GLU 12 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.16 1apsA4 GLU 12 HG3 -0.20 0.05 -0.03 -0.04 2.34 2.12 1apsA4 VAL 13 H -0.30 0.80 0.13 -0.55 8.24 8.33 1apsA4 VAL 13 HA -0.40 0.16 0.76 -0.75 4.13 3.90 1apsA4 VAL 13 HB -0.20 -0.05 0.32 -0.04 2.12 2.15 1apsA4 VAL 13 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 1apsA4 VAL 13 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.93 1apsA4 PHE 14 H -0.34 0.84 0.40 -0.55 8.34 8.68 1apsA4 PHE 14 HA -0.04 0.03 0.57 -0.75 4.62 4.43 1apsA4 PHE 14 HB2 -0.02 0.04 0.29 -0.04 3.15 3.42 1apsA4 PHE 14 HB3 -0.02 -0.06 0.15 -0.04 3.06 3.09 1apsA4 PHE 14 HD2 -0.03 -0.04 -0.16 -0.04 7.28 7.01 1apsA4 PHE 14 HE2 -0.04 -0.05 -0.02 -0.04 7.38 7.23 1apsA4 PHE 14 HZ -0.04 -0.04 0.05 -0.04 7.32 7.24 1apsA4 GLY 15 H 0.02 0.41 -0.01 -0.55 8.43 8.30 1apsA4 GLY 15 HA2 0.04 0.10 0.62 -0.51 4.01 4.27 1apsA4 GLY 15 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 1apsA4 ARG 16 H 0.06 0.14 -0.26 -0.55 8.46 7.85 1apsA4 ARG 16 HA 0.02 0.11 0.27 -0.75 4.34 3.99 1apsA4 ARG 16 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 1apsA4 ARG 16 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1apsA4 ARG 16 HG2 0.03 0.06 0.04 -0.04 1.67 1.75 1apsA4 ARG 16 HG3 0.07 -0.08 0.03 -0.04 1.67 1.65 1apsA4 ARG 16 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1apsA4 ARG 16 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1apsA4 VAL 17 H 0.02 0.07 -0.25 -0.55 8.24 7.53 1apsA4 VAL 17 HA 0.01 0.12 0.54 -0.75 4.13 4.05 1apsA4 VAL 17 HB 0.01 0.01 0.15 -0.04 2.12 2.25 1apsA4 VAL 17 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1apsA4 VAL 17 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 1apsA4 GLN 18 H 0.01 0.55 -0.32 -0.55 8.47 8.16 1apsA4 GLN 18 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 1apsA4 GLN 18 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1apsA4 GLN 18 HA -0.00 0.07 0.33 -0.75 4.36 4.00 1apsA4 GLN 18 HB2 0.00 -0.00 -0.14 -0.04 2.15 1.97 1apsA4 GLN 18 HB3 0.00 -0.22 0.24 -0.04 2.02 2.00 1apsA4 GLN 18 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1apsA4 GLN 18 HG3 -0.00 0.05 0.06 -0.04 2.39 2.46 1apsA4 GLY 19 H 0.00 0.13 0.20 -0.55 8.43 8.22 1apsA4 GLY 19 HA2 0.00 0.01 0.45 -0.51 4.01 3.96 1apsA4 GLY 19 HA3 0.01 0.15 0.22 -0.51 4.01 3.88 1apsA4 VAL 20 H -0.01 0.84 0.31 -0.55 8.24 8.84 1apsA4 VAL 20 HA -0.07 -0.01 0.41 -0.75 4.13 3.71 1apsA4 VAL 20 HB 0.06 -0.17 -0.04 -0.04 2.12 1.94 1apsA4 VAL 20 HG13 0.03 0.09 -0.21 -0.04 0.97 0.83 1apsA4 VAL 20 HG23 -0.02 0.08 0.19 -0.04 0.95 1.16 1apsA4 CYS 21 H -0.10 0.31 0.14 -0.55 8.50 8.30 1apsA4 CYS 21 HA -0.03 0.15 0.70 -0.75 4.58 4.66 1apsA4 CYS 21 HB2 -0.02 0.09 0.02 -0.04 2.97 3.01 1apsA4 CYS 21 HB3 -0.05 0.02 0.18 -0.04 2.97 3.09 1apsA4 PHE 22 H 0.05 0.39 -0.43 -0.55 8.34 7.81 1apsA4 PHE 22 HA -0.39 0.08 0.09 -0.75 4.62 3.64 1apsA4 PHE 22 HB2 -0.17 0.09 -0.01 -0.04 3.15 3.01 1apsA4 PHE 22 HB3 -0.16 -0.00 -0.07 -0.04 3.06 2.78 1apsA4 PHE 22 HD2 -0.25 -0.03 -0.14 -0.04 7.28 6.82 1apsA4 PHE 22 HE2 -0.34 0.07 -0.10 -0.04 7.38 6.97 1apsA4 PHE 22 HZ -0.66 0.06 -0.11 -0.04 7.32 6.56 1apsA4 ARG 23 H 0.05 0.11 -0.30 -0.55 8.46 7.77 1apsA4 ARG 23 HA 0.04 0.02 0.35 -0.75 4.34 3.99 1apsA4 ARG 23 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 1apsA4 ARG 23 HB3 0.02 0.05 0.02 -0.04 1.80 1.85 1apsA4 ARG 23 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1apsA4 ARG 23 HG3 -0.01 0.08 0.03 -0.04 1.67 1.73 1apsA4 ARG 23 HD2 -0.03 -0.09 0.09 -0.04 3.22 3.15 1apsA4 ARG 23 HD3 -0.05 0.14 0.13 -0.04 3.22 3.40 1apsA4 MET 24 H 0.05 0.40 -0.09 -0.55 8.47 8.28 1apsA4 MET 24 HA 0.10 0.01 0.22 -0.75 4.52 4.10 1apsA4 MET 24 HB2 0.09 0.01 0.14 -0.04 2.15 2.35 1apsA4 MET 24 HB3 0.20 0.07 0.14 -0.04 2.03 2.40 1apsA4 MET 24 HG2 0.15 0.03 0.02 -0.04 2.63 2.78 1apsA4 MET 24 HG3 0.21 -0.00 -0.09 -0.04 2.56 2.63 1apsA4 MET 24 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 1apsA4 TYR 25 H 0.27 0.29 -0.33 -0.55 8.29 7.97 1apsA4 TYR 25 HA 0.16 -0.06 0.30 -0.75 4.56 4.21 1apsA4 TYR 25 HB2 -0.20 0.20 0.17 -0.04 3.06 3.19 1apsA4 TYR 25 HB3 0.50 0.02 0.00 -0.04 2.98 3.47 1apsA4 TYR 25 HD2 -0.03 -0.09 -0.06 -0.04 7.15 6.93 1apsA4 TYR 25 HE2 0.07 0.11 0.03 -0.04 6.85 7.03 1apsA4 ALA 26 H 0.15 0.54 0.02 -0.55 8.40 8.56 1apsA4 ALA 26 HA 0.38 -0.02 0.23 -0.75 4.34 4.17 1apsA4 ALA 26 HB3 -0.10 0.09 -0.00 -0.04 1.41 1.36 1apsA4 GLU 27 H 0.12 0.56 -0.25 -0.55 8.60 8.49 1apsA4 GLU 27 HA 0.11 0.06 0.55 -0.75 4.29 4.25 1apsA4 GLU 27 HB2 0.08 0.07 0.09 -0.04 2.09 2.29 1apsA4 GLU 27 HB3 0.06 -0.01 0.12 -0.04 1.99 2.13 1apsA4 GLU 27 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1apsA4 GLU 27 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 1apsA4 ASP 28 H 0.09 0.56 0.17 -0.55 8.40 8.68 1apsA4 ASP 28 HA 0.03 -0.01 0.08 -0.75 4.63 3.98 1apsA4 ASP 28 HB2 0.03 -0.05 0.16 -0.04 2.71 2.81 1apsA4 ASP 28 HB3 0.03 0.10 0.24 -0.04 2.70 3.03 1apsA4 GLU 29 H 0.05 0.31 0.15 -0.55 8.60 8.57 1apsA4 GLU 29 HA -0.21 -0.00 0.22 -0.75 4.29 3.55 1apsA4 GLU 29 HB2 -0.05 0.05 0.21 -0.04 2.09 2.26 1apsA4 GLU 29 HB3 -0.83 0.01 0.03 -0.04 1.99 1.16 1apsA4 GLU 29 HG2 -0.39 0.01 0.02 -0.04 2.34 1.93 1apsA4 GLU 29 HG3 -0.20 -0.06 0.04 -0.04 2.34 2.08 1apsA4 ALA 30 H 0.20 0.64 -0.13 -0.55 8.40 8.56 1apsA4 ALA 30 HA 0.12 -0.06 0.20 -0.75 4.34 3.84 1apsA4 ALA 30 HB3 0.47 0.10 0.03 -0.04 1.41 1.97 1apsA4 ARG 31 H 0.10 0.55 -0.07 -0.55 8.46 8.49 1apsA4 ARG 31 HA 0.07 -0.01 0.48 -0.75 4.34 4.12 1apsA4 ARG 31 HB2 0.07 0.13 0.17 -0.04 1.90 2.23 1apsA4 ARG 31 HB3 0.03 0.13 0.22 -0.04 1.80 2.13 1apsA4 ARG 31 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 1apsA4 ARG 31 HG3 0.05 -0.05 0.05 -0.04 1.67 1.68 1apsA4 ARG 31 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1apsA4 ARG 31 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1apsA4 LYS 32 H -0.03 0.54 -0.02 -0.55 8.42 8.36 1apsA4 LYS 32 HA -0.04 -0.04 0.21 -0.75 4.32 3.70 1apsA4 LYS 32 HB2 -0.07 0.09 0.13 -0.04 1.87 1.98 1apsA4 LYS 32 HB3 -0.14 0.10 0.13 -0.04 1.79 1.84 1apsA4 LYS 32 HG2 -0.10 -0.01 -0.06 -0.04 1.46 1.26 1apsA4 LYS 32 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.35 1apsA4 LYS 32 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.53 1apsA4 LYS 32 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.46 1apsA4 LYS 32 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.84 1apsA4 LYS 32 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1apsA4 ILE 33 H -0.12 0.62 0.00 -0.55 8.25 8.20 1apsA4 ILE 33 HA -0.10 0.01 0.60 -0.75 4.18 3.93 1apsA4 ILE 33 HB -0.10 0.06 0.09 -0.04 1.89 1.90 1apsA4 ILE 33 HG12 -0.38 0.38 -0.01 -0.04 1.49 1.44 1apsA4 ILE 33 HG13 -0.50 -0.09 -0.08 -0.04 1.21 0.49 1apsA4 ILE 33 HG23 -0.08 -0.04 -0.01 -0.04 0.93 0.77 1apsA4 ILE 33 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.46 1apsA4 GLY 34 H -0.01 0.54 -0.11 -0.55 8.43 8.30 1apsA4 GLY 34 HA2 0.02 0.05 0.36 -0.51 4.01 3.92 1apsA4 GLY 34 HA3 -0.00 0.03 0.84 -0.51 4.01 4.36 1apsA4 VAL 35 H 0.04 0.75 0.26 -0.55 8.24 8.74 1apsA4 VAL 35 HA 0.01 0.14 0.83 -0.75 4.13 4.36 1apsA4 VAL 35 HB 0.10 0.02 0.14 -0.04 2.12 2.34 1apsA4 VAL 35 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.60 1apsA4 VAL 35 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 1apsA4 VAL 36 H -0.01 0.74 0.33 -0.55 8.24 8.75 1apsA4 VAL 36 HA 0.20 -0.09 0.03 -0.75 4.13 3.52 1apsA4 VAL 36 HB 0.08 0.11 -0.02 -0.04 2.12 2.24 1apsA4 VAL 36 HG13 0.20 -0.04 -0.38 -0.04 0.97 0.71 1apsA4 VAL 36 HG23 0.11 -0.06 -0.22 -0.04 0.95 0.74 1apsA4 GLY 37 H 0.30 0.63 0.06 -0.55 8.43 8.88 1apsA4 GLY 37 HA2 0.17 0.11 0.30 -0.51 4.01 4.08 1apsA4 GLY 37 HA3 0.19 0.25 1.00 -0.51 4.01 4.94 1apsA4 TRP 38 H -0.02 0.71 0.39 -0.55 7.97 8.51 1apsA4 TRP 38 HE1 -0.03 0.02 -0.00 -0.04 10.20 10.15 1apsA4 TRP 38 HA -0.07 0.25 0.62 -0.75 4.62 4.67 1apsA4 TRP 38 HB2 0.01 0.05 0.06 -0.04 3.23 3.31 1apsA4 TRP 38 HB3 -0.85 0.05 -0.12 -0.04 3.23 2.28 1apsA4 TRP 38 HD1 -0.30 0.05 -0.03 -0.04 7.22 6.90 1apsA4 TRP 38 HE3 -0.07 0.16 -0.40 -0.04 7.59 7.23 1apsA4 TRP 38 HZ2 -0.07 0.03 -0.04 -0.04 7.44 7.31 1apsA4 TRP 38 HZ3 -0.11 -0.05 -0.17 -0.04 7.13 6.75 1apsA4 TRP 38 HH2 -0.11 -0.01 -0.05 -0.04 7.19 6.98 1apsA4 VAL 39 H 0.18 0.66 0.24 -0.55 8.24 8.77 1apsA4 VAL 39 HA -0.23 0.18 0.96 -0.75 4.13 4.30 1apsA4 VAL 39 HB -0.16 -0.07 -0.03 -0.04 2.12 1.82 1apsA4 VAL 39 HG13 -0.46 -0.01 -0.06 -0.04 0.97 0.40 1apsA4 VAL 39 HG23 -0.74 0.02 -0.30 -0.04 0.95 -0.11 1apsA4 LYS 40 H -0.18 0.83 0.18 -0.55 8.42 8.70 1apsA4 LYS 40 HA 0.18 -0.09 0.88 -0.75 4.32 4.54 1apsA4 LYS 40 HB2 0.57 0.05 -0.19 -0.04 1.87 2.26 1apsA4 LYS 40 HB3 0.07 -0.04 -0.12 -0.04 1.79 1.66 1apsA4 LYS 40 HG2 0.09 0.04 -0.31 -0.04 1.46 1.24 1apsA4 LYS 40 HG3 0.20 -0.01 -0.02 -0.04 1.46 1.59 1apsA4 LYS 40 HD2 0.18 0.03 -0.08 -0.04 1.69 1.78 1apsA4 LYS 40 HD3 0.08 -0.06 -0.15 -0.04 1.68 1.52 1apsA4 LYS 40 HE2 0.04 0.08 -0.15 -0.04 2.99 2.93 1apsA4 LYS 40 HE3 0.05 0.05 -0.05 -0.04 2.99 2.99 1apsA4 ASN 41 H 0.03 0.05 0.04 -0.55 8.53 8.10 1apsA4 ASN 41 HD21 0.00 0.03 0.10 -0.04 7.03 7.12 1apsA4 ASN 41 HD22 0.01 0.13 0.03 -0.04 7.74 7.87 1apsA4 ASN 41 HA -0.08 0.19 0.85 -0.75 4.76 4.98 1apsA4 ASN 41 HB2 -0.03 0.11 0.04 -0.04 2.88 2.96 1apsA4 ASN 41 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 1apsA4 THR 42 H -0.05 0.66 0.14 -0.55 8.28 8.49 1apsA4 THR 42 HA 0.00 0.09 0.32 -0.75 4.39 4.05 1apsA4 THR 42 HB -0.03 0.03 -0.02 -0.04 4.32 4.27 1apsA4 THR 42 HG23 -0.04 0.08 -0.12 -0.04 1.22 1.10 1apsA4 SER 43 H -0.00 0.12 0.15 -0.55 8.46 8.18 1apsA4 SER 43 HA -0.00 0.13 0.29 -0.75 4.49 4.16 1apsA4 SER 43 HB2 -0.00 0.05 0.04 -0.04 3.95 4.00 1apsA4 SER 43 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1apsA4 LYS 44 H -0.01 0.02 -0.19 -0.55 8.42 7.69 1apsA4 LYS 44 HA 0.00 0.13 0.57 -0.75 4.32 4.27 1apsA4 LYS 44 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.77 1apsA4 LYS 44 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1apsA4 LYS 44 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 1apsA4 LYS 44 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1apsA4 LYS 44 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1apsA4 LYS 44 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1apsA4 LYS 44 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1apsA4 LYS 44 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1apsA4 GLY 45 H -0.01 0.51 -0.52 -0.55 8.43 7.86 1apsA4 GLY 45 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1apsA4 GLY 45 HA3 0.01 0.06 0.48 -0.51 4.01 4.05 1apsA4 THR 46 H 0.01 0.18 -0.67 -0.55 8.28 7.24 1apsA4 THR 46 HA -0.03 0.11 0.34 -0.75 4.39 4.06 1apsA4 THR 46 HB -0.08 -0.07 -0.23 -0.04 4.32 3.90 1apsA4 THR 46 HG23 -0.11 0.01 -0.26 -0.04 1.22 0.83 1apsA4 VAL 47 H -0.14 0.54 0.30 -0.55 8.24 8.39 1apsA4 VAL 47 HA -0.19 0.12 0.95 -0.75 4.13 4.26 1apsA4 VAL 47 HB -0.26 -0.02 0.31 -0.04 2.12 2.11 1apsA4 VAL 47 HG13 -0.68 -0.02 -0.03 -0.04 0.97 0.20 1apsA4 VAL 47 HG23 -0.15 0.01 0.07 -0.04 0.95 0.84 1apsA4 THR 48 H -0.21 0.72 0.43 -0.55 8.28 8.67 1apsA4 THR 48 HA -0.54 0.44 0.82 -0.75 4.39 4.36 1apsA4 THR 48 HB -0.23 -0.05 0.01 -0.04 4.32 4.01 1apsA4 THR 48 HG23 -0.12 -0.00 0.00 -0.04 1.22 1.06 1apsA4 GLY 49 H -0.64 0.17 0.27 -0.55 8.43 7.68 1apsA4 GLY 49 HA2 -1.56 -0.01 0.39 -0.51 4.01 2.32 1apsA4 GLY 49 HA3 -0.87 0.19 0.98 -0.51 4.01 3.79 1apsA4 GLN 50 H -1.28 0.70 0.39 -0.55 8.47 7.73 1apsA4 GLN 50 HE21 0.20 -0.05 -0.07 -0.04 6.97 7.01 1apsA4 GLN 50 HE22 0.16 -0.00 -0.06 -0.04 7.69 7.75 1apsA4 GLN 50 HA -0.29 0.28 1.04 -0.75 4.36 4.64 1apsA4 GLN 50 HB2 -0.40 -0.05 0.09 -0.04 2.15 1.76 1apsA4 GLN 50 HB3 -0.07 0.03 -0.15 -0.04 2.02 1.79 1apsA4 GLN 50 HG2 -0.14 0.10 -0.25 -0.04 2.40 2.08 1apsA4 GLN 50 HG3 -0.20 -0.10 -0.24 -0.04 2.39 1.81 1apsA4 VAL 51 H 0.03 0.71 0.33 -0.55 8.24 8.76 1apsA4 VAL 51 HA -0.25 0.24 0.98 -0.75 4.13 4.35 1apsA4 VAL 51 HB -0.44 -0.04 -0.09 -0.04 2.12 1.51 1apsA4 VAL 51 HG13 0.12 0.02 0.06 -0.04 0.97 1.13 1apsA4 VAL 51 HG23 -0.48 0.01 -0.17 -0.04 0.95 0.27 1apsA4 GLN 52 H -0.05 0.67 0.16 -0.55 8.47 8.70 1apsA4 GLN 52 HE21 0.06 0.42 -0.21 -0.04 6.97 7.20 1apsA4 GLN 52 HE22 0.04 0.13 -0.32 -0.04 7.69 7.49 1apsA4 GLN 52 HA 0.01 0.27 0.80 -0.75 4.36 4.69 1apsA4 GLN 52 HB2 0.09 0.03 -0.10 -0.04 2.15 2.13 1apsA4 GLN 52 HB3 0.07 -0.08 -0.14 -0.04 2.02 1.82 1apsA4 GLN 52 HG2 0.07 -0.01 -0.06 -0.04 2.40 2.35 1apsA4 GLN 52 HG3 0.09 -0.14 -0.00 -0.04 2.39 2.29 1apsA4 GLY 53 H 0.00 0.51 0.11 -0.55 8.43 8.51 1apsA4 GLY 53 HA2 0.01 0.16 0.39 -0.51 4.01 4.06 1apsA4 GLY 53 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1apsA4 PRO 54 HA 0.00 0.27 0.85 -0.51 4.44 5.05 1apsA4 PRO 54 HB2 -0.00 -0.09 0.11 -0.04 2.28 2.27 1apsA4 PRO 54 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 1apsA4 PRO 54 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1apsA4 PRO 54 HG3 0.01 0.03 0.03 -0.04 2.03 2.07 1apsA4 PRO 54 HD2 0.01 0.23 0.26 -0.04 3.68 4.14 1apsA4 PRO 54 HD3 0.02 0.14 0.07 -0.04 3.65 3.84 1apsA4 GLU 55 H -0.00 0.75 0.34 -0.55 8.60 9.14 1apsA4 GLU 55 HA -0.01 0.06 0.44 -0.75 4.29 4.01 1apsA4 GLU 55 HB2 -0.01 0.09 0.22 -0.04 2.09 2.36 1apsA4 GLU 55 HB3 -0.01 -0.07 0.19 -0.04 1.99 2.06 1apsA4 GLU 55 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1apsA4 GLU 55 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.13 1apsA4 GLU 56 H -0.01 0.10 -0.21 -0.55 8.60 7.93 1apsA4 GLU 56 HA -0.02 0.03 0.21 -0.75 4.29 3.76 1apsA4 GLU 56 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1apsA4 GLU 56 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1apsA4 GLU 56 HG2 -0.01 0.07 0.05 -0.04 2.34 2.40 1apsA4 GLU 56 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1apsA4 LYS 57 H -0.01 0.29 -0.12 -0.55 8.42 8.02 1apsA4 LYS 57 HA -0.02 0.05 0.33 -0.75 4.32 3.92 1apsA4 LYS 57 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1apsA4 LYS 57 HB3 -0.01 -0.03 -0.15 -0.04 1.79 1.56 1apsA4 LYS 57 HG2 -0.00 0.23 -0.01 -0.04 1.46 1.64 1apsA4 LYS 57 HG3 -0.02 0.23 0.03 -0.04 1.46 1.65 1apsA4 LYS 57 HD2 -0.01 -0.15 0.06 -0.04 1.69 1.54 1apsA4 LYS 57 HD3 -0.01 -0.07 0.12 -0.04 1.68 1.68 1apsA4 LYS 57 HE2 -0.00 -0.11 0.08 -0.04 2.99 2.92 1apsA4 LYS 57 HE3 -0.00 0.07 0.15 -0.04 2.99 3.17 1apsA4 VAL 58 H -0.02 0.48 -0.25 -0.55 8.24 7.90 1apsA4 VAL 58 HA -0.03 0.00 0.36 -0.75 4.13 3.71 1apsA4 VAL 58 HB -0.03 0.19 0.06 -0.04 2.12 2.29 1apsA4 VAL 58 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.69 1apsA4 VAL 58 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 1apsA4 ASN 59 H -0.03 0.54 -0.12 -0.55 8.53 8.37 1apsA4 ASN 59 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 1apsA4 ASN 59 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.57 1apsA4 ASN 59 HA -0.06 -0.01 0.29 -0.75 4.76 4.22 1apsA4 ASN 59 HB2 -0.03 0.17 0.13 -0.04 2.88 3.12 1apsA4 ASN 59 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.67 1apsA4 SER 60 H -0.02 0.37 -0.16 -0.55 8.46 8.11 1apsA4 SER 60 HA 0.01 0.03 0.51 -0.75 4.49 4.28 1apsA4 SER 60 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.86 1apsA4 SER 60 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 1apsA4 MET 61 H 0.08 0.48 -0.10 -0.55 8.47 8.38 1apsA4 MET 61 HA 0.69 -0.05 0.22 -0.75 4.52 4.62 1apsA4 MET 61 HB2 0.19 0.07 0.04 -0.04 2.15 2.41 1apsA4 MET 61 HB3 0.03 0.10 0.16 -0.04 2.03 2.28 1apsA4 MET 61 HG2 -0.00 -0.07 -0.11 -0.04 2.63 2.40 1apsA4 MET 61 HG3 -0.06 0.00 -0.14 -0.04 2.56 2.32 1apsA4 MET 61 HE3 -0.05 0.03 -0.08 -0.04 2.10 1.96 1apsA4 LYS 62 H -0.11 0.77 -0.11 -0.55 8.42 8.41 1apsA4 LYS 62 HA -0.68 -0.01 0.20 -0.75 4.32 3.07 1apsA4 LYS 62 HB2 -0.88 -0.06 -0.02 -0.04 1.87 0.88 1apsA4 LYS 62 HB3 -0.56 -0.01 -0.01 -0.04 1.79 1.17 1apsA4 LYS 62 HG2 -0.15 0.21 0.06 -0.04 1.46 1.53 1apsA4 LYS 62 HG3 -0.18 -0.01 -0.06 -0.04 1.46 1.17 1apsA4 LYS 62 HD2 -0.22 -0.05 -0.07 -0.04 1.69 1.31 1apsA4 LYS 62 HD3 -0.18 -0.03 -0.14 -0.04 1.68 1.28 1apsA4 LYS 62 HE2 -0.08 -0.04 0.00 -0.04 2.99 2.84 1apsA4 LYS 62 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 1apsA4 SER 63 H -0.03 0.34 -0.31 -0.55 8.46 7.91 1apsA4 SER 63 HA 0.03 -0.02 0.35 -0.75 4.49 4.10 1apsA4 SER 63 HB2 0.06 0.16 0.23 -0.04 3.95 4.36 1apsA4 SER 63 HB3 0.05 -0.06 0.08 -0.04 3.93 3.96 1apsA4 TRP 64 H 0.25 0.62 -0.04 -0.55 7.97 8.25 1apsA4 TRP 64 HE1 -0.39 -0.03 -0.06 -0.04 10.20 9.68 1apsA4 TRP 64 HA -0.01 -0.05 0.10 -0.75 4.62 3.91 1apsA4 TRP 64 HB2 -0.05 -0.04 -0.03 -0.04 3.23 3.06 1apsA4 TRP 64 HB3 -0.04 0.14 0.06 -0.04 3.23 3.35 1apsA4 TRP 64 HD1 -0.06 0.04 -0.08 -0.04 7.22 7.08 1apsA4 TRP 64 HE3 -0.07 -0.03 -0.10 -0.04 7.59 7.36 1apsA4 TRP 64 HZ2 -0.05 -0.16 -0.12 -0.04 7.44 7.07 1apsA4 TRP 64 HZ3 -0.07 0.01 -0.14 -0.04 7.13 6.89 1apsA4 TRP 64 HH2 0.10 -0.00 -0.26 -0.04 7.19 6.99 1apsA4 LEU 65 H -0.00 0.66 -0.18 -0.55 8.37 8.30 1apsA4 LEU 65 HA -0.33 0.05 0.35 -0.75 4.35 3.67 1apsA4 LEU 65 HB2 0.19 0.07 -0.05 -0.04 1.64 1.81 1apsA4 LEU 65 HB3 -0.20 -0.10 0.06 -0.04 1.64 1.36 1apsA4 LEU 65 HG -0.76 0.16 -0.06 -0.04 1.64 0.94 1apsA4 LEU 65 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.25 1apsA4 LEU 65 HD23 -1.73 -0.02 -0.19 -0.04 0.89 -1.09 1apsA4 SER 66 H 0.11 0.56 -0.35 -0.55 8.46 8.23 1apsA4 SER 66 HA 0.09 0.06 0.71 -0.75 4.49 4.60 1apsA4 SER 66 HB2 0.17 -0.10 0.12 -0.04 3.95 4.09 1apsA4 SER 66 HB3 0.34 0.16 0.00 -0.04 3.93 4.39 1apsA4 LYS 67 H 0.09 0.19 -0.03 -0.55 8.42 8.11 1apsA4 LYS 67 HA 0.06 0.25 0.45 -0.75 4.32 4.33 1apsA4 LYS 67 HB2 0.08 -0.10 0.02 -0.04 1.87 1.83 1apsA4 LYS 67 HB3 0.07 -0.05 0.20 -0.04 1.79 1.97 1apsA4 LYS 67 HG2 0.05 -0.06 0.08 -0.04 1.46 1.49 1apsA4 LYS 67 HG3 0.05 0.22 0.14 -0.04 1.46 1.83 1apsA4 LYS 67 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 1apsA4 LYS 67 HD3 0.06 -0.01 0.10 -0.04 1.68 1.78 1apsA4 LYS 67 HE2 0.05 -0.01 0.07 -0.04 2.99 3.06 1apsA4 LYS 67 HE3 0.04 -0.01 0.05 -0.04 2.99 3.03 1apsA4 VAL 68 H 0.07 0.59 0.02 -0.55 8.24 8.37 1apsA4 VAL 68 HA 0.07 0.12 0.86 -0.75 4.13 4.42 1apsA4 VAL 68 HB 0.11 0.17 -0.06 -0.04 2.12 2.30 1apsA4 VAL 68 HG13 0.16 -0.04 -0.19 -0.04 0.97 0.86 1apsA4 VAL 68 HG23 0.10 -0.06 -0.43 -0.04 0.95 0.52 1apsA4 GLY 69 H 0.08 0.38 0.13 -0.55 8.43 8.48 1apsA4 GLY 69 HA2 0.08 -0.19 0.18 -0.51 4.01 3.57 1apsA4 GLY 69 HA3 0.07 0.08 0.26 -0.51 4.01 3.91 1apsA4 SER 70 H 0.10 0.54 -0.17 -0.55 8.46 8.38 1apsA4 SER 70 HA 0.09 0.00 0.21 -0.75 4.49 4.03 1apsA4 SER 70 HB2 0.08 0.01 -0.06 -0.04 3.95 3.94 1apsA4 SER 70 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 1apsA4 PRO 71 HA 0.03 0.05 0.39 -0.51 4.44 4.40 1apsA4 PRO 71 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1apsA4 PRO 71 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 1apsA4 PRO 71 HG2 -0.07 -0.03 0.10 -0.04 2.03 1.98 1apsA4 PRO 71 HG3 -0.19 0.04 0.05 -0.04 2.03 1.88 1apsA4 PRO 71 HD2 -0.61 0.12 0.48 -0.04 3.68 3.62 1apsA4 PRO 71 HD3 -0.24 0.10 -0.20 -0.04 3.65 3.27 1apsA4 SER 72 H 0.34 0.10 0.00 -0.55 8.46 8.35 1apsA4 SER 72 HA 0.09 0.20 0.91 -0.75 4.49 4.94 1apsA4 SER 72 HB2 0.09 0.01 -0.05 -0.04 3.95 3.97 1apsA4 SER 72 HB3 0.10 0.02 -0.14 -0.04 3.93 3.88 1apsA4 SER 73 H 0.29 0.03 0.10 -0.55 8.46 8.34 1apsA4 SER 73 HA -0.01 0.23 0.87 -0.75 4.49 4.83 1apsA4 SER 73 HB2 -0.67 0.01 0.06 -0.04 3.95 3.30 1apsA4 SER 73 HB3 -0.24 -0.07 -0.16 -0.04 3.93 3.42 1apsA4 ARG 74 H 0.01 0.23 -0.04 -0.55 8.46 8.11 1apsA4 ARG 74 HA 0.05 0.04 -0.01 -0.75 4.34 3.67 1apsA4 ARG 74 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 1apsA4 ARG 74 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1apsA4 ARG 74 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 1apsA4 ARG 74 HG3 0.03 0.00 -0.06 -0.04 1.67 1.60 1apsA4 ARG 74 HD2 0.04 -0.04 -0.17 -0.04 3.22 3.01 1apsA4 ARG 74 HD3 0.05 0.05 -0.44 -0.04 3.22 2.84 1apsA4 ILE 75 H 0.05 0.55 0.36 -0.55 8.25 8.66 1apsA4 ILE 75 HA 0.03 0.03 0.76 -0.75 4.18 4.24 1apsA4 ILE 75 HB 0.04 -0.11 0.14 -0.04 1.89 1.92 1apsA4 ILE 75 HG12 -0.16 -0.03 -0.01 -0.04 1.49 1.25 1apsA4 ILE 75 HG13 -0.06 -0.04 0.02 -0.04 1.21 1.09 1apsA4 ILE 75 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1apsA4 ILE 75 HD13 0.25 0.02 0.01 -0.04 0.88 1.12 1apsA4 ASP 76 H 0.04 0.30 0.11 -0.55 8.40 8.30 1apsA4 ASP 76 HA 0.05 0.01 0.66 -0.75 4.63 4.60 1apsA4 ASP 76 HB2 0.04 0.02 0.10 -0.04 2.71 2.82 1apsA4 ASP 76 HB3 0.06 0.25 0.30 -0.04 2.70 3.28 1apsA4 ARG 77 H 0.07 0.24 0.12 -0.55 8.46 8.34 1apsA4 ARG 77 HA 0.10 0.03 -0.00 -0.75 4.34 3.71 1apsA4 ARG 77 HB2 0.13 0.00 -0.12 -0.04 1.90 1.87 1apsA4 ARG 77 HB3 0.34 -0.07 -0.08 -0.04 1.80 1.95 1apsA4 ARG 77 HG2 0.09 0.12 0.16 -0.04 1.67 2.01 1apsA4 ARG 77 HG3 0.10 -0.05 0.02 -0.04 1.67 1.70 1apsA4 ARG 77 HD2 0.14 -0.18 0.08 -0.04 3.22 3.22 1apsA4 ARG 77 HD3 0.11 0.01 0.02 -0.04 3.22 3.32 1apsA4 THR 78 H 0.10 0.18 0.10 -0.55 8.28 8.12 1apsA4 THR 78 HA -0.50 0.24 1.05 -0.75 4.39 4.42 1apsA4 THR 78 HB -0.10 -0.02 -0.14 -0.04 4.32 4.01 1apsA4 THR 78 HG23 -0.73 -0.03 -0.46 -0.04 1.22 -0.04 1apsA4 ASN 79 H -0.47 0.44 0.29 -0.55 8.53 8.24 1apsA4 ASN 79 HD21 0.13 0.00 0.01 -0.04 7.03 7.13 1apsA4 ASN 79 HD22 0.09 0.02 -0.01 -0.04 7.74 7.80 1apsA4 ASN 79 HA 0.10 0.11 0.68 -0.75 4.76 4.90 1apsA4 ASN 79 HB2 0.29 -0.01 0.07 -0.04 2.88 3.19 1apsA4 ASN 79 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 1apsA4 PHE 80 H 0.22 0.20 0.11 -0.55 8.34 8.32 1apsA4 PHE 80 HA 0.00 0.17 0.79 -0.75 4.62 4.84 1apsA4 PHE 80 HB2 0.01 -0.03 0.11 -0.04 3.15 3.21 1apsA4 PHE 80 HB3 0.01 0.02 -0.05 -0.04 3.06 3.00 1apsA4 PHE 80 HD2 0.03 -0.01 -0.16 -0.04 7.28 7.10 1apsA4 PHE 80 HE2 -0.03 0.03 -0.21 -0.04 7.38 7.14 1apsA4 PHE 80 HZ -0.10 0.01 -0.21 -0.04 7.32 6.98 1apsA4 SER 81 H 0.01 0.75 0.21 -0.55 8.46 8.87 1apsA4 SER 81 HA 0.05 0.11 0.77 -0.75 4.49 4.66 1apsA4 SER 81 HB2 -0.03 0.05 -0.03 -0.04 3.95 3.90 1apsA4 SER 81 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 1apsA4 ASN 82 H 0.02 0.10 0.11 -0.55 8.53 8.21 1apsA4 ASN 82 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1apsA4 ASN 82 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 1apsA4 ASN 82 HA 0.01 -0.00 0.40 -0.75 4.76 4.41 1apsA4 ASN 82 HB2 -0.02 0.09 0.11 -0.04 2.88 3.01 1apsA4 ASN 82 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 1apsA4 GLU 83 H 0.02 0.09 0.05 -0.55 8.60 8.21 1apsA4 GLU 83 HA 0.03 0.41 1.12 -0.75 4.29 5.09 1apsA4 GLU 83 HB2 0.03 -0.01 -0.15 -0.04 2.09 1.92 1apsA4 GLU 83 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1apsA4 GLU 83 HG2 0.02 -0.04 -0.42 -0.04 2.34 1.86 1apsA4 GLU 83 HG3 0.02 0.07 -0.33 -0.04 2.34 2.07 1apsA4 LYS 84 H 0.03 0.94 0.21 -0.55 8.42 9.04 1apsA4 LYS 84 HA 0.02 0.06 0.68 -0.75 4.32 4.34 1apsA4 LYS 84 HB2 0.04 0.08 0.29 -0.04 1.87 2.24 1apsA4 LYS 84 HB3 0.04 -0.00 0.10 -0.04 1.79 1.89 1apsA4 LYS 84 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 1apsA4 LYS 84 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1apsA4 LYS 84 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1apsA4 LYS 84 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1apsA4 LYS 84 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 1apsA4 LYS 84 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1apsA4 THR 85 H 0.02 0.21 -0.02 -0.55 8.28 7.94 1apsA4 THR 85 HA 0.02 0.08 0.75 -0.75 4.39 4.49 1apsA4 THR 85 HB 0.01 0.22 0.19 -0.04 4.32 4.70 1apsA4 THR 85 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 1apsA4 ILE 86 H 0.03 0.61 0.24 -0.55 8.25 8.58 1apsA4 ILE 86 HA 0.02 0.09 0.70 -0.75 4.18 4.24 1apsA4 ILE 86 HB 0.04 0.10 0.00 -0.04 1.89 2.00 1apsA4 ILE 86 HG12 0.04 0.08 0.10 -0.04 1.49 1.68 1apsA4 ILE 86 HG13 0.04 0.05 -0.07 -0.04 1.21 1.19 1apsA4 ILE 86 HG23 0.03 -0.08 -0.17 -0.04 0.93 0.68 1apsA4 ILE 86 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.89 1apsA4 SER 87 H 0.02 0.23 0.07 -0.55 8.46 8.24 1apsA4 SER 87 HA 0.02 -0.06 0.61 -0.75 4.49 4.30 1apsA4 SER 87 HB2 0.02 0.19 0.17 -0.04 3.95 4.29 1apsA4 SER 87 HB3 0.02 -0.04 0.08 -0.04 3.93 3.96 1apsA4 LYS 88 H 0.03 0.04 0.12 -0.55 8.42 8.05 1apsA4 LYS 88 HA 0.03 -0.05 0.34 -0.75 4.32 3.89 1apsA4 LYS 88 HB2 0.04 0.14 -0.32 -0.04 1.87 1.69 1apsA4 LYS 88 HB3 0.04 0.00 -0.12 -0.04 1.79 1.67 1apsA4 LYS 88 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1apsA4 LYS 88 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.29 1apsA4 LYS 88 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1apsA4 LYS 88 HD3 0.02 0.02 -0.11 -0.04 1.68 1.58 1apsA4 LYS 88 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1apsA4 LYS 88 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1apsA4 LEU 89 H 0.05 0.10 0.03 -0.55 8.37 8.01 1apsA4 LEU 89 HA 0.08 0.10 0.49 -0.75 4.35 4.27 1apsA4 LEU 89 HB2 0.06 -0.02 0.14 -0.04 1.64 1.79 1apsA4 LEU 89 HB3 0.08 0.06 -0.07 -0.04 1.64 1.67 1apsA4 LEU 89 HG 0.04 -0.10 -0.09 -0.04 1.64 1.46 1apsA4 LEU 89 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 1apsA4 LEU 89 HD23 0.04 0.03 -0.37 -0.04 0.89 0.55 1apsA4 GLU 90 H 0.12 0.28 0.01 -0.55 8.60 8.47 1apsA4 GLU 90 HA 0.12 0.06 0.45 -0.75 4.29 4.16 1apsA4 GLU 90 HB2 0.11 0.12 0.02 -0.04 2.09 2.30 1apsA4 GLU 90 HB3 0.19 -0.02 0.17 -0.04 1.99 2.30 1apsA4 GLU 90 HG2 0.20 -0.01 -0.03 -0.04 2.34 2.46 1apsA4 GLU 90 HG3 0.09 -0.02 -0.01 -0.04 2.34 2.36 1apsA4 TYR 91 H 0.18 0.56 0.17 -0.55 8.29 8.65 1apsA4 TYR 91 HA 0.11 -0.05 0.15 -0.75 4.56 4.01 1apsA4 TYR 91 HB2 0.23 0.09 0.59 -0.04 3.06 3.92 1apsA4 TYR 91 HB3 0.21 0.30 0.06 -0.04 2.98 3.51 1apsA4 TYR 91 HD2 0.21 0.13 -0.08 -0.04 7.15 7.37 1apsA4 TYR 91 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.88 1apsA4 SER 92 H 0.07 0.12 0.11 -0.55 8.46 8.21 1apsA4 SER 92 HA 0.12 0.08 0.86 -0.75 4.49 4.79 1apsA4 SER 92 HB2 0.08 0.02 0.16 -0.04 3.95 4.17 1apsA4 SER 92 HB3 0.05 -0.00 0.15 -0.04 3.93 4.09 1apsA4 ASN 93 H 0.17 0.26 0.00 -0.55 8.53 8.42 1apsA4 ASN 93 HD21 0.07 0.01 0.00 -0.04 7.03 7.07 1apsA4 ASN 93 HD22 0.09 -0.03 -0.10 -0.04 7.74 7.66 1apsA4 ASN 93 HA 0.18 0.19 0.27 -0.75 4.76 4.65 1apsA4 ASN 93 HB2 0.16 0.04 -0.05 -0.04 2.88 2.98 1apsA4 ASN 93 HB3 0.18 0.06 0.22 -0.04 2.79 3.21 1apsA4 PHE 94 H 0.32 0.42 0.09 -0.55 8.34 8.62 1apsA4 PHE 94 HA 0.11 0.07 0.18 -0.75 4.62 4.23 1apsA4 PHE 94 HB2 0.13 0.00 -0.42 -0.04 3.15 2.83 1apsA4 PHE 94 HB3 0.16 0.13 0.09 -0.04 3.06 3.40 1apsA4 PHE 94 HD2 0.11 -0.06 -0.29 -0.04 7.28 7.01 1apsA4 PHE 94 HE2 -0.07 0.06 -0.30 -0.04 7.38 7.03 1apsA4 PHE 94 HZ -0.29 -0.00 -0.26 -0.04 7.32 6.72 1apsA4 SER 95 H 0.26 0.73 -0.10 -0.55 8.46 8.81 1apsA4 SER 95 HA 0.12 -0.08 -0.09 -0.75 4.49 3.69 1apsA4 SER 95 HB2 0.42 0.13 0.17 -0.04 3.95 4.63 1apsA4 SER 95 HB3 0.23 -0.10 0.01 -0.04 3.93 4.04 1apsA4 VAL 96 H 0.00 0.16 0.10 -0.55 8.24 7.95 1apsA4 VAL 96 HA -0.07 -0.04 0.31 -0.75 4.13 3.58 1apsA4 VAL 96 HB -0.21 -0.04 0.06 -0.04 2.12 1.89 1apsA4 VAL 96 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 1apsA4 VAL 96 HG23 -0.37 0.01 -0.30 -0.04 0.95 0.24 1apsA4 ARG 97 H -0.13 0.13 0.09 -0.55 8.46 8.00 1apsA4 ARG 97 HA 0.01 0.40 0.86 -0.75 4.34 4.85 1apsA4 ARG 97 HB2 -0.08 -0.05 -0.09 -0.04 1.90 1.64 1apsA4 ARG 97 HB3 -0.06 -0.01 0.12 -0.04 1.80 1.81 1apsA4 ARG 97 HG2 -0.04 -0.07 -0.17 -0.04 1.67 1.35 1apsA4 ARG 97 HG3 -0.10 -0.00 -0.38 -0.04 1.67 1.15 1apsA4 ARG 97 HD2 -0.19 0.06 -0.17 -0.04 3.22 2.87 1apsA4 ARG 97 HD3 -0.24 -0.04 -0.11 -0.04 3.22 2.79 1apsA4 TYR 98 H 0.32 0.77 0.25 -0.55 8.29 9.08 1apsA4 TYR 98 HA 0.03 0.15 0.50 -0.75 4.56 4.48 1apsA4 TYR 98 HB2 0.12 0.00 0.14 -0.04 3.06 3.29 1apsA4 TYR 98 HB3 0.03 -0.01 0.08 -0.04 2.98 3.03 1apsA4 TYR 98 HD2 0.13 0.22 0.07 -0.04 7.15 7.53 1apsA4 TYR 98 HE2 0.12 0.05 0.05 -0.04 6.85 7.03