============================================================================= 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 -0.373 1.590 -0.283 -99.200 -91.000 PHE 14 1.000 -9.563 -3.710 -3.840 -99.200 -91.000 PHE 22 1.000 -2.777 1.283 5.830 -99.200 -91.000 TYR 25 0.840 0.083 -0.137 10.820 -99.200 -91.000 TRP 38 1.040 1.453 9.503 -3.380 -99.200 -91.000 TRP6 38 1.020 -0.563 8.610 -4.133 -99.200 -91.000 TRP 64 1.040 3.207 -2.787 7.620 -99.200 -91.000 TRP6 64 1.020 4.213 -0.840 6.820 -99.200 -91.000 PHE 80 1.000 1.570 -4.170 -1.947 -99.200 -91.000 TYR 91 0.840 8.120 9.157 -3.897 -99.200 -91.000 PHE 94 1.000 3.667 5.413 2.870 -99.200 -91.000 TYR 98 0.840 -1.763 13.890 0.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apsA2 SER 1 HA 0.02 -0.06 0.24 -0.75 4.49 3.94 1apsA2 SER 1 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 1apsA2 SER 1 HB3 0.03 -0.00 0.18 -0.04 3.93 4.10 1apsA2 THR 2 H 0.02 0.11 0.09 -0.55 8.28 7.95 1apsA2 THR 2 HA 0.01 0.00 0.41 -0.75 4.39 4.07 1apsA2 THR 2 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1apsA2 THR 2 HG23 0.02 0.00 0.05 -0.04 1.22 1.25 1apsA2 ALA 3 H 0.02 0.75 -0.03 -0.55 8.40 8.60 1apsA2 ALA 3 HA 0.02 0.08 0.29 -0.75 4.34 3.97 1apsA2 ALA 3 HB3 0.01 0.02 -0.18 -0.04 1.41 1.23 1apsA2 ARG 4 H 0.01 0.49 0.01 -0.55 8.46 8.42 1apsA2 ARG 4 HA 0.01 0.07 0.33 -0.75 4.34 3.99 1apsA2 ARG 4 HB2 0.01 -0.10 -0.09 -0.04 1.90 1.67 1apsA2 ARG 4 HB3 0.01 0.03 -0.00 -0.04 1.80 1.79 1apsA2 ARG 4 HG2 0.01 0.20 0.13 -0.04 1.67 1.96 1apsA2 ARG 4 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1apsA2 ARG 4 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 1apsA2 ARG 4 HD3 0.01 -0.00 0.06 -0.04 3.22 3.24 1apsA2 PRO 5 HA 0.01 0.20 0.55 -0.51 4.44 4.68 1apsA2 PRO 5 HB2 0.00 -0.05 0.25 -0.04 2.28 2.45 1apsA2 PRO 5 HB3 0.00 0.04 0.16 -0.04 2.02 2.19 1apsA2 PRO 5 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1apsA2 PRO 5 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1apsA2 PRO 5 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1apsA2 PRO 5 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 1apsA2 LEU 6 H 0.01 0.73 0.31 -0.55 8.37 8.88 1apsA2 LEU 6 HA 0.02 0.05 0.12 -0.75 4.35 3.78 1apsA2 LEU 6 HB2 0.01 0.15 -0.19 -0.04 1.64 1.56 1apsA2 LEU 6 HB3 0.02 -0.06 -0.12 -0.04 1.64 1.43 1apsA2 LEU 6 HG 0.03 -0.11 0.01 -0.04 1.64 1.52 1apsA2 LEU 6 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1apsA2 LEU 6 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1apsA2 LYS 7 H 0.02 0.29 -0.10 -0.55 8.42 8.07 1apsA2 LYS 7 HA 0.03 0.01 -0.41 -0.75 4.32 3.19 1apsA2 LYS 7 HB2 0.02 0.01 -0.13 -0.04 1.87 1.73 1apsA2 LYS 7 HB3 0.02 0.22 -0.16 -0.04 1.79 1.83 1apsA2 LYS 7 HG2 0.01 0.00 0.13 -0.04 1.46 1.56 1apsA2 LYS 7 HG3 0.01 -0.03 0.11 -0.04 1.46 1.50 1apsA2 LYS 7 HD2 0.01 0.25 -0.22 -0.04 1.69 1.69 1apsA2 LYS 7 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1apsA2 LYS 7 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1apsA2 LYS 7 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1apsA2 SER 8 H 0.05 0.56 0.43 -0.55 8.46 8.95 1apsA2 SER 8 HA 0.07 0.04 0.20 -0.75 4.49 4.05 1apsA2 SER 8 HB2 0.14 -0.20 0.29 -0.04 3.95 4.15 1apsA2 SER 8 HB3 0.10 0.10 0.29 -0.04 3.93 4.38 1apsA2 VAL 9 H 0.06 0.72 0.38 -0.55 8.24 8.85 1apsA2 VAL 9 HA 0.06 0.41 0.84 -0.75 4.13 4.68 1apsA2 VAL 9 HB 0.18 -0.01 -0.13 -0.04 2.12 2.12 1apsA2 VAL 9 HG13 0.06 0.06 -0.15 -0.04 0.97 0.89 1apsA2 VAL 9 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.98 1apsA2 ASP 10 H 0.03 0.86 0.36 -0.55 8.40 9.10 1apsA2 ASP 10 HA -0.23 0.17 1.06 -0.75 4.63 4.87 1apsA2 ASP 10 HB2 -0.06 0.03 0.05 -0.04 2.71 2.69 1apsA2 ASP 10 HB3 -0.07 -0.10 -0.02 -0.04 2.70 2.48 1apsA2 TYR 11 H -0.38 0.73 0.34 -0.55 8.29 8.43 1apsA2 TYR 11 HA -0.23 0.38 0.77 -0.75 4.56 4.72 1apsA2 TYR 11 HB2 -0.54 0.02 -0.24 -0.04 3.06 2.26 1apsA2 TYR 11 HB3 -0.04 -0.00 -0.14 -0.04 2.98 2.76 1apsA2 TYR 11 HD2 -0.07 0.03 -0.19 -0.04 7.15 6.89 1apsA2 TYR 11 HE2 0.22 0.01 -0.24 -0.04 6.85 6.80 1apsA2 GLU 12 H -0.17 0.54 0.28 -0.55 8.60 8.70 1apsA2 GLU 12 HA -0.28 0.22 1.00 -0.75 4.29 4.48 1apsA2 GLU 12 HB2 -0.21 -0.02 0.12 -0.04 2.09 1.94 1apsA2 GLU 12 HB3 -0.26 -0.01 0.24 -0.04 1.99 1.91 1apsA2 GLU 12 HG2 -0.45 -0.04 -0.01 -0.04 2.34 1.80 1apsA2 GLU 12 HG3 -1.40 0.07 -0.27 -0.04 2.34 0.69 1apsA2 VAL 13 H -0.24 0.61 0.22 -0.55 8.24 8.28 1apsA2 VAL 13 HA -0.21 0.04 0.63 -0.75 4.13 3.83 1apsA2 VAL 13 HB -0.16 -0.14 0.30 -0.04 2.12 2.09 1apsA2 VAL 13 HG13 -0.23 -0.00 -0.18 -0.04 0.97 0.52 1apsA2 VAL 13 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.84 1apsA2 PHE 14 H -0.04 0.34 0.29 -0.55 8.34 8.38 1apsA2 PHE 14 HA -0.06 0.04 0.42 -0.75 4.62 4.27 1apsA2 PHE 14 HB2 -0.06 0.23 0.24 -0.04 3.15 3.52 1apsA2 PHE 14 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.09 1apsA2 PHE 14 HD2 -0.05 0.05 0.12 -0.04 7.28 7.36 1apsA2 PHE 14 HE2 -0.03 -0.04 0.02 -0.04 7.38 7.29 1apsA2 PHE 14 HZ -0.02 -0.04 0.00 -0.04 7.32 7.22 1apsA2 GLY 15 H 0.11 0.19 0.07 -0.55 8.43 8.26 1apsA2 GLY 15 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 1apsA2 GLY 15 HA3 -0.01 -0.01 -0.03 -0.51 4.01 3.45 1apsA2 ARG 16 H -0.01 0.46 0.09 -0.55 8.46 8.45 1apsA2 ARG 16 HA -0.00 0.10 0.42 -0.75 4.34 4.10 1apsA2 ARG 16 HB2 -0.01 -0.05 0.30 -0.04 1.90 2.10 1apsA2 ARG 16 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1apsA2 ARG 16 HG2 -0.01 0.05 0.09 -0.04 1.67 1.76 1apsA2 ARG 16 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 1apsA2 ARG 16 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1apsA2 ARG 16 HD3 -0.01 -0.05 -0.23 -0.04 3.22 2.90 1apsA2 VAL 17 H -0.01 0.45 0.06 -0.55 8.24 8.19 1apsA2 VAL 17 HA -0.00 -0.00 0.21 -0.75 4.13 3.58 1apsA2 VAL 17 HB -0.01 -0.15 -0.02 -0.04 2.12 1.89 1apsA2 VAL 17 HG13 -0.00 0.04 -0.16 -0.04 0.97 0.80 1apsA2 VAL 17 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1apsA2 GLN 18 H -0.00 0.09 0.15 -0.55 8.47 8.16 1apsA2 GLN 18 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1apsA2 GLN 18 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.61 1apsA2 GLN 18 HA 0.00 0.00 0.20 -0.75 4.36 3.81 1apsA2 GLN 18 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1apsA2 GLN 18 HB3 0.01 -0.04 -0.00 -0.04 2.02 1.95 1apsA2 GLN 18 HG2 0.00 0.08 0.12 -0.04 2.40 2.57 1apsA2 GLN 18 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1apsA2 GLY 19 H -0.00 0.09 0.09 -0.55 8.43 8.07 1apsA2 GLY 19 HA2 0.01 -0.04 0.40 -0.51 4.01 3.87 1apsA2 GLY 19 HA3 0.01 0.12 0.57 -0.51 4.01 4.20 1apsA2 VAL 20 H 0.00 0.56 0.25 -0.55 8.24 8.50 1apsA2 VAL 20 HA -0.06 0.06 0.28 -0.75 4.13 3.65 1apsA2 VAL 20 HB 0.06 -0.01 0.06 -0.04 2.12 2.18 1apsA2 VAL 20 HG13 0.26 -0.03 -0.21 -0.04 0.97 0.95 1apsA2 VAL 20 HG23 -0.06 0.03 0.09 -0.04 0.95 0.96 1apsA2 CYS 21 H 0.09 0.05 -0.03 -0.55 8.50 8.06 1apsA2 CYS 21 HA 0.09 -0.06 0.36 -0.75 4.58 4.22 1apsA2 CYS 21 HB2 0.04 0.11 -0.17 -0.04 2.97 2.91 1apsA2 CYS 21 HB3 0.04 0.26 -0.33 -0.04 2.97 2.90 1apsA2 PHE 22 H 0.30 0.89 0.12 -0.55 8.34 9.09 1apsA2 PHE 22 HA -0.01 -0.01 0.24 -0.75 4.62 4.09 1apsA2 PHE 22 HB2 -0.09 -0.08 0.20 -0.04 3.15 3.14 1apsA2 PHE 22 HB3 -0.01 0.40 0.26 -0.04 3.06 3.67 1apsA2 PHE 22 HD2 0.26 -0.03 -0.06 -0.04 7.28 7.40 1apsA2 PHE 22 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.25 1apsA2 PHE 22 HZ 0.13 0.02 -0.07 -0.04 7.32 7.36 1apsA2 ARG 23 H 0.15 0.62 -0.44 -0.55 8.46 8.24 1apsA2 ARG 23 HA -0.03 0.04 -0.05 -0.75 4.34 3.55 1apsA2 ARG 23 HB2 0.10 0.04 -0.03 -0.04 1.90 1.97 1apsA2 ARG 23 HB3 0.05 -0.10 0.16 -0.04 1.80 1.87 1apsA2 ARG 23 HG2 0.03 0.01 -0.07 -0.04 1.67 1.59 1apsA2 ARG 23 HG3 0.04 0.02 -0.04 -0.04 1.67 1.66 1apsA2 ARG 23 HD2 0.01 0.04 -0.15 -0.04 3.22 3.08 1apsA2 ARG 23 HD3 -0.04 -0.29 0.01 -0.04 3.22 2.86 1apsA2 MET 24 H 0.06 0.16 0.10 -0.55 8.47 8.24 1apsA2 MET 24 HA 0.05 0.05 0.37 -0.75 4.52 4.23 1apsA2 MET 24 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 1apsA2 MET 24 HB3 0.06 0.06 0.04 -0.04 2.03 2.14 1apsA2 MET 24 HG2 0.03 -0.04 0.09 -0.04 2.63 2.67 1apsA2 MET 24 HG3 0.03 0.05 0.06 -0.04 2.56 2.66 1apsA2 MET 24 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1apsA2 TYR 25 H 0.20 0.08 -0.30 -0.55 8.29 7.72 1apsA2 TYR 25 HA 0.01 -0.00 0.25 -0.75 4.56 4.07 1apsA2 TYR 25 HB2 0.06 -0.03 0.03 -0.04 3.06 3.09 1apsA2 TYR 25 HB3 0.07 0.09 -0.04 -0.04 2.98 3.05 1apsA2 TYR 25 HD2 0.05 0.10 0.07 -0.04 7.15 7.33 1apsA2 TYR 25 HE2 0.41 0.05 -0.01 -0.04 6.85 7.26 1apsA2 ALA 26 H 0.10 0.62 -0.04 -0.55 8.40 8.54 1apsA2 ALA 26 HA 0.21 -0.02 0.12 -0.75 4.34 3.90 1apsA2 ALA 26 HB3 -0.44 0.02 0.04 -0.04 1.41 0.99 1apsA2 GLU 27 H 0.08 0.47 -0.13 -0.55 8.60 8.47 1apsA2 GLU 27 HA 0.51 -0.00 0.13 -0.75 4.29 4.18 1apsA2 GLU 27 HB2 0.08 0.03 0.21 -0.04 2.09 2.37 1apsA2 GLU 27 HB3 0.11 0.01 0.12 -0.04 1.99 2.20 1apsA2 GLU 27 HG2 0.12 0.09 -0.23 -0.04 2.34 2.28 1apsA2 GLU 27 HG3 0.13 0.08 -0.06 -0.04 2.34 2.45 1apsA2 ASP 28 H 0.02 0.67 0.05 -0.55 8.40 8.60 1apsA2 ASP 28 HA -0.00 -0.05 0.21 -0.75 4.63 4.03 1apsA2 ASP 28 HB2 -0.03 0.15 0.12 -0.04 2.71 2.91 1apsA2 ASP 28 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.64 1apsA2 GLU 29 H -0.16 0.58 -0.04 -0.55 8.60 8.44 1apsA2 GLU 29 HA -0.27 -0.05 0.18 -0.75 4.29 3.39 1apsA2 GLU 29 HB2 -0.54 0.13 0.14 -0.04 2.09 1.78 1apsA2 GLU 29 HB3 -0.93 -0.05 0.05 -0.04 1.99 1.02 1apsA2 GLU 29 HG2 -0.48 -0.07 0.01 -0.04 2.34 1.77 1apsA2 GLU 29 HG3 -0.38 0.09 0.09 -0.04 2.34 2.10 1apsA2 ALA 30 H -0.12 0.72 0.04 -0.55 8.40 8.49 1apsA2 ALA 30 HA -0.09 -0.08 0.07 -0.75 4.34 3.49 1apsA2 ALA 30 HB3 -0.54 0.02 0.04 -0.04 1.41 0.89 1apsA2 ARG 31 H -0.01 0.56 -0.01 -0.55 8.46 8.44 1apsA2 ARG 31 HA 0.04 -0.05 0.24 -0.75 4.34 3.81 1apsA2 ARG 31 HB2 0.01 0.20 0.20 -0.04 1.90 2.27 1apsA2 ARG 31 HB3 0.03 -0.07 0.07 -0.04 1.80 1.80 1apsA2 ARG 31 HG2 0.11 -0.23 0.05 -0.04 1.67 1.56 1apsA2 ARG 31 HG3 0.15 0.25 0.16 -0.04 1.67 2.19 1apsA2 ARG 31 HD2 0.06 0.04 -0.11 -0.04 3.22 3.17 1apsA2 ARG 31 HD3 0.06 -0.01 0.01 -0.04 3.22 3.23 1apsA2 LYS 32 H -0.06 0.55 0.05 -0.55 8.42 8.41 1apsA2 LYS 32 HA -0.03 -0.06 0.23 -0.75 4.32 3.70 1apsA2 LYS 32 HB2 -0.11 0.20 0.16 -0.04 1.87 2.08 1apsA2 LYS 32 HB3 -0.07 -0.10 0.05 -0.04 1.79 1.63 1apsA2 LYS 32 HG2 -0.04 -0.09 0.05 -0.04 1.46 1.35 1apsA2 LYS 32 HG3 -0.04 0.09 0.13 -0.04 1.46 1.60 1apsA2 LYS 32 HD2 -0.10 0.02 -0.17 -0.04 1.69 1.40 1apsA2 LYS 32 HD3 -0.07 -0.05 -0.02 -0.04 1.68 1.49 1apsA2 LYS 32 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1apsA2 LYS 32 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 1apsA2 ILE 33 H -0.10 0.57 -0.21 -0.55 8.25 7.96 1apsA2 ILE 33 HA -0.06 0.13 0.88 -0.75 4.18 4.38 1apsA2 ILE 33 HB -0.09 -0.07 0.14 -0.04 1.89 1.83 1apsA2 ILE 33 HG12 -0.20 0.40 -0.26 -0.04 1.49 1.39 1apsA2 ILE 33 HG13 -0.10 0.00 -0.13 -0.04 1.21 0.94 1apsA2 ILE 33 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.63 1apsA2 ILE 33 HD13 -0.35 -0.04 -0.09 -0.04 0.88 0.36 1apsA2 GLY 34 H -0.02 0.47 -0.18 -0.55 8.43 8.15 1apsA2 GLY 34 HA2 0.01 0.01 0.24 -0.51 4.01 3.77 1apsA2 GLY 34 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 1apsA2 VAL 35 H -0.02 0.74 -0.19 -0.55 8.24 8.23 1apsA2 VAL 35 HA 0.01 0.06 0.77 -0.75 4.13 4.22 1apsA2 VAL 35 HB -0.08 -0.03 0.05 -0.04 2.12 2.02 1apsA2 VAL 35 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 1apsA2 VAL 35 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.84 1apsA2 VAL 36 H 0.04 0.16 0.12 -0.55 8.24 8.01 1apsA2 VAL 36 HA 0.25 0.17 0.65 -0.75 4.13 4.45 1apsA2 VAL 36 HB -0.01 -0.01 -0.06 -0.04 2.12 1.99 1apsA2 VAL 36 HG13 0.09 -0.02 -0.46 -0.04 0.97 0.55 1apsA2 VAL 36 HG23 0.13 0.06 -0.08 -0.04 0.95 1.02 1apsA2 GLY 37 H -0.13 0.87 0.40 -0.55 8.43 9.02 1apsA2 GLY 37 HA2 -0.91 -0.03 0.27 -0.51 4.01 2.83 1apsA2 GLY 37 HA3 -0.49 0.31 0.79 -0.51 4.01 4.12 1apsA2 TRP 38 H -0.69 0.67 0.35 -0.55 7.97 7.75 1apsA2 TRP 38 HE1 0.08 0.03 -0.10 -0.04 10.20 10.17 1apsA2 TRP 38 HA -0.45 -0.03 0.71 -0.75 4.62 4.10 1apsA2 TRP 38 HB2 0.14 0.13 0.02 -0.04 3.23 3.49 1apsA2 TRP 38 HB3 0.04 0.07 -0.22 -0.04 3.23 3.07 1apsA2 TRP 38 HD1 0.01 0.00 -0.20 -0.04 7.22 6.99 1apsA2 TRP 38 HE3 -0.03 -0.03 -0.51 -0.04 7.59 6.98 1apsA2 TRP 38 HZ2 -0.01 0.02 -0.13 -0.04 7.44 7.28 1apsA2 TRP 38 HZ3 -0.07 0.34 -0.08 -0.04 7.13 7.27 1apsA2 TRP 38 HH2 -0.05 0.01 -0.18 -0.04 7.19 6.92 1apsA2 VAL 39 H 0.00 0.67 0.17 -0.55 8.24 8.53 1apsA2 VAL 39 HA 0.03 0.04 0.48 -0.75 4.13 3.92 1apsA2 VAL 39 HB -0.04 0.02 0.00 -0.04 2.12 2.06 1apsA2 VAL 39 HG13 0.14 -0.03 -0.16 -0.04 0.97 0.88 1apsA2 VAL 39 HG23 0.02 0.02 -0.18 -0.04 0.95 0.76 1apsA2 LYS 40 H 0.22 0.44 0.06 -0.55 8.42 8.59 1apsA2 LYS 40 HA 0.12 -0.14 0.67 -0.75 4.32 4.21 1apsA2 LYS 40 HB2 0.21 0.02 -0.01 -0.04 1.87 2.05 1apsA2 LYS 40 HB3 0.41 0.33 0.15 -0.04 1.79 2.63 1apsA2 LYS 40 HG2 0.07 0.06 -0.13 -0.04 1.46 1.43 1apsA2 LYS 40 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 1apsA2 LYS 40 HD2 -0.07 0.00 -0.06 -0.04 1.69 1.53 1apsA2 LYS 40 HD3 0.10 -0.01 -0.15 -0.04 1.68 1.58 1apsA2 LYS 40 HE2 0.01 0.13 -0.09 -0.04 2.99 3.00 1apsA2 LYS 40 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1apsA2 ASN 41 H 0.06 0.04 0.06 -0.55 8.53 8.14 1apsA2 ASN 41 HD21 0.02 0.36 -0.05 -0.04 7.03 7.32 1apsA2 ASN 41 HD22 0.02 0.11 -0.00 -0.04 7.74 7.82 1apsA2 ASN 41 HA 0.04 0.25 0.77 -0.75 4.76 5.06 1apsA2 ASN 41 HB2 0.02 0.07 -0.35 -0.04 2.88 2.59 1apsA2 ASN 41 HB3 0.04 -0.03 -0.11 -0.04 2.79 2.65 1apsA2 THR 42 H 0.01 0.45 0.08 -0.55 8.28 8.27 1apsA2 THR 42 HA 0.01 0.10 0.28 -0.75 4.39 4.03 1apsA2 THR 42 HB 0.01 0.02 0.21 -0.04 4.32 4.52 1apsA2 THR 42 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1apsA2 SER 43 H 0.02 0.59 -0.39 -0.55 8.46 8.12 1apsA2 SER 43 HA 0.01 0.07 0.24 -0.75 4.49 4.06 1apsA2 SER 43 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1apsA2 SER 43 HB3 0.01 0.01 0.18 -0.04 3.93 4.08 1apsA2 LYS 44 H 0.01 0.38 -0.64 -0.55 8.42 7.62 1apsA2 LYS 44 HA 0.01 0.10 0.50 -0.75 4.32 4.18 1apsA2 LYS 44 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1apsA2 LYS 44 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 1apsA2 LYS 44 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.24 1apsA2 LYS 44 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 1apsA2 LYS 44 HD2 0.01 0.01 -0.05 -0.04 1.69 1.63 1apsA2 LYS 44 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1apsA2 LYS 44 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1apsA2 LYS 44 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1apsA2 GLY 45 H 0.02 0.19 0.11 -0.55 8.43 8.20 1apsA2 GLY 45 HA2 0.01 -0.03 0.40 -0.51 4.01 3.89 1apsA2 GLY 45 HA3 0.01 0.13 0.22 -0.51 4.01 3.86 1apsA2 THR 46 H 0.00 0.56 0.36 -0.55 8.28 8.64 1apsA2 THR 46 HA -0.04 0.11 0.80 -0.75 4.39 4.50 1apsA2 THR 46 HB -0.13 0.07 0.02 -0.04 4.32 4.24 1apsA2 THR 46 HG23 -0.02 0.03 0.08 -0.04 1.22 1.27 1apsA2 VAL 47 H -0.08 0.26 0.19 -0.55 8.24 8.06 1apsA2 VAL 47 HA -0.00 0.20 1.05 -0.75 4.13 4.62 1apsA2 VAL 47 HB 0.08 0.04 -0.17 -0.04 2.12 2.03 1apsA2 VAL 47 HG13 0.11 -0.03 -0.39 -0.04 0.97 0.61 1apsA2 VAL 47 HG23 0.25 -0.00 -0.05 -0.04 0.95 1.11 1apsA2 THR 48 H -0.02 0.51 0.23 -0.55 8.28 8.46 1apsA2 THR 48 HA -0.26 0.39 0.97 -0.75 4.39 4.74 1apsA2 THR 48 HB -0.00 0.02 0.03 -0.04 4.32 4.33 1apsA2 THR 48 HG23 -0.10 -0.01 -0.01 -0.04 1.22 1.07 1apsA2 GLY 49 H -0.93 0.69 0.23 -0.55 8.43 7.88 1apsA2 GLY 49 HA2 -0.50 0.02 0.62 -0.51 4.01 3.65 1apsA2 GLY 49 HA3 -0.81 0.06 0.34 -0.51 4.01 3.09 1apsA2 GLN 50 H -0.96 0.72 0.29 -0.55 8.47 7.98 1apsA2 GLN 50 HE21 0.07 -0.01 -0.15 -0.04 6.97 6.84 1apsA2 GLN 50 HE22 0.35 -0.02 -0.11 -0.04 7.69 7.87 1apsA2 GLN 50 HA -0.42 0.29 1.16 -0.75 4.36 4.63 1apsA2 GLN 50 HB2 -1.98 -0.05 -0.17 -0.04 2.15 -0.10 1apsA2 GLN 50 HB3 -1.31 -0.14 0.06 -0.04 2.02 0.58 1apsA2 GLN 50 HG2 -0.17 0.05 -0.31 -0.04 2.40 1.94 1apsA2 GLN 50 HG3 -0.25 0.09 -0.31 -0.04 2.39 1.88 1apsA2 VAL 51 H 0.04 0.93 0.39 -0.55 8.24 9.05 1apsA2 VAL 51 HA 0.19 0.13 0.74 -0.75 4.13 4.43 1apsA2 VAL 51 HB 0.16 0.04 0.16 -0.04 2.12 2.44 1apsA2 VAL 51 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 1apsA2 VAL 51 HG23 0.12 -0.02 -0.19 -0.04 0.95 0.82 1apsA2 GLN 52 H -0.01 0.81 0.29 -0.55 8.47 9.01 1apsA2 GLN 52 HE21 0.04 0.34 0.15 -0.04 6.97 7.46 1apsA2 GLN 52 HE22 0.05 -0.04 0.02 -0.04 7.69 7.68 1apsA2 GLN 52 HA 0.20 -0.01 0.50 -0.75 4.36 4.30 1apsA2 GLN 52 HB2 0.33 -0.05 0.05 -0.04 2.15 2.44 1apsA2 GLN 52 HB3 0.02 0.14 0.09 -0.04 2.02 2.23 1apsA2 GLN 52 HG2 0.09 -0.06 0.05 -0.04 2.40 2.44 1apsA2 GLN 52 HG3 0.05 -0.04 0.02 -0.04 2.39 2.38 1apsA2 GLY 53 H 0.13 0.08 0.09 -0.55 8.43 8.18 1apsA2 GLY 53 HA2 0.05 -0.01 -0.27 -0.51 4.01 3.26 1apsA2 GLY 53 HA3 0.05 0.02 0.01 -0.51 4.01 3.59 1apsA2 PRO 54 HA -0.03 0.02 0.49 -0.51 4.44 4.41 1apsA2 PRO 54 HB2 -0.03 0.02 0.11 -0.04 2.28 2.34 1apsA2 PRO 54 HB3 -0.08 -0.03 -0.01 -0.04 2.02 1.86 1apsA2 PRO 54 HG2 -0.05 0.07 -0.05 -0.04 2.03 1.97 1apsA2 PRO 54 HG3 -0.07 0.05 -0.14 -0.04 2.03 1.82 1apsA2 PRO 54 HD2 0.02 0.42 -0.40 -0.04 3.68 3.68 1apsA2 PRO 54 HD3 0.02 0.29 -0.73 -0.04 3.65 3.20 1apsA2 GLU 55 H -0.00 0.61 0.06 -0.55 8.60 8.72 1apsA2 GLU 55 HA -0.00 0.08 0.15 -0.75 4.29 3.77 1apsA2 GLU 55 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1apsA2 GLU 55 HB3 0.01 0.15 -0.16 -0.04 1.99 1.94 1apsA2 GLU 55 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1apsA2 GLU 55 HG3 0.02 0.25 -0.05 -0.04 2.34 2.51 1apsA2 GLU 56 H -0.01 0.21 -0.15 -0.55 8.60 8.10 1apsA2 GLU 56 HA -0.02 0.06 0.36 -0.75 4.29 3.94 1apsA2 GLU 56 HB2 -0.01 0.05 0.04 -0.04 2.09 2.12 1apsA2 GLU 56 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1apsA2 GLU 56 HG2 -0.00 0.06 -0.04 -0.04 2.34 2.31 1apsA2 GLU 56 HG3 -0.00 -0.01 -0.14 -0.04 2.34 2.15 1apsA2 LYS 57 H -0.01 0.21 0.21 -0.55 8.42 8.27 1apsA2 LYS 57 HA -0.02 0.02 0.37 -0.75 4.32 3.93 1apsA2 LYS 57 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 1apsA2 LYS 57 HB3 -0.01 0.06 0.25 -0.04 1.79 2.06 1apsA2 LYS 57 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1apsA2 LYS 57 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1apsA2 LYS 57 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1apsA2 LYS 57 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1apsA2 LYS 57 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1apsA2 LYS 57 HE3 -0.01 0.14 -0.09 -0.04 2.99 2.98 1apsA2 VAL 58 H -0.01 0.36 -0.04 -0.55 8.24 7.99 1apsA2 VAL 58 HA -0.02 0.10 0.17 -0.75 4.13 3.63 1apsA2 VAL 58 HB -0.02 -0.20 0.14 -0.04 2.12 2.00 1apsA2 VAL 58 HG13 -0.02 0.06 -0.15 -0.04 0.97 0.82 1apsA2 VAL 58 HG23 0.00 0.07 0.09 -0.04 0.95 1.07 1apsA2 ASN 59 H -0.04 0.22 -0.50 -0.55 8.53 7.67 1apsA2 ASN 59 HD21 -0.08 0.02 -0.00 -0.04 7.03 6.92 1apsA2 ASN 59 HD22 -0.05 0.09 -0.05 -0.04 7.74 7.69 1apsA2 ASN 59 HA -0.12 0.02 0.19 -0.75 4.76 4.09 1apsA2 ASN 59 HB2 -0.04 0.26 0.10 -0.04 2.88 3.15 1apsA2 ASN 59 HB3 -0.07 -0.02 0.01 -0.04 2.79 2.68 1apsA2 SER 60 H -0.03 0.54 -0.12 -0.55 8.46 8.30 1apsA2 SER 60 HA -0.02 -0.01 0.33 -0.75 4.49 4.04 1apsA2 SER 60 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1apsA2 SER 60 HB3 -0.01 0.01 0.15 -0.04 3.93 4.03 1apsA2 MET 61 H 0.01 0.41 -0.16 -0.55 8.47 8.18 1apsA2 MET 61 HA 0.33 -0.03 0.32 -0.75 4.52 4.40 1apsA2 MET 61 HB2 0.02 0.26 0.12 -0.04 2.15 2.52 1apsA2 MET 61 HB3 0.31 -0.07 0.03 -0.04 2.03 2.26 1apsA2 MET 61 HG2 0.09 0.06 -0.02 -0.04 2.63 2.71 1apsA2 MET 61 HG3 0.11 -0.08 -0.02 -0.04 2.56 2.53 1apsA2 MET 61 HE3 -0.04 0.05 -0.03 -0.04 2.10 2.05 1apsA2 LYS 62 H -0.15 0.37 -0.27 -0.55 8.42 7.81 1apsA2 LYS 62 HA -0.45 0.00 0.32 -0.75 4.32 3.43 1apsA2 LYS 62 HB2 -0.40 0.21 0.11 -0.04 1.87 1.75 1apsA2 LYS 62 HB3 -1.23 -0.03 -0.03 -0.04 1.79 0.45 1apsA2 LYS 62 HG2 -0.63 -0.03 -0.06 -0.04 1.46 0.69 1apsA2 LYS 62 HG3 -0.33 0.03 -0.04 -0.04 1.46 1.08 1apsA2 LYS 62 HD2 -1.15 -0.02 -0.03 -0.04 1.69 0.45 1apsA2 LYS 62 HD3 -0.34 0.03 -0.06 -0.04 1.68 1.27 1apsA2 LYS 62 HE2 -0.20 -0.09 -0.01 -0.04 2.99 2.65 1apsA2 LYS 62 HE3 -0.33 0.02 0.00 -0.04 2.99 2.64 1apsA2 SER 63 H -0.07 0.33 -0.18 -0.55 8.46 8.00 1apsA2 SER 63 HA 0.02 0.01 0.43 -0.75 4.49 4.20 1apsA2 SER 63 HB2 0.06 0.13 0.22 -0.04 3.95 4.32 1apsA2 SER 63 HB3 0.04 -0.06 0.11 -0.04 3.93 3.99 1apsA2 TRP 64 H 0.21 0.30 -0.16 -0.55 7.97 7.77 1apsA2 TRP 64 HE1 -0.01 -0.05 -0.07 -0.04 10.20 10.04 1apsA2 TRP 64 HA 0.04 -0.04 0.32 -0.75 4.62 4.19 1apsA2 TRP 64 HB2 -0.03 -0.05 0.10 -0.04 3.23 3.22 1apsA2 TRP 64 HB3 -0.06 0.23 0.23 -0.04 3.23 3.59 1apsA2 TRP 64 HD1 0.13 -0.05 -0.00 -0.04 7.22 7.25 1apsA2 TRP 64 HE3 -0.16 -0.03 0.10 -0.04 7.59 7.46 1apsA2 TRP 64 HZ2 -0.60 -0.09 -0.11 -0.04 7.44 6.60 1apsA2 TRP 64 HZ3 -0.31 0.01 -0.05 -0.04 7.13 6.74 1apsA2 TRP 64 HH2 -0.47 0.10 0.06 -0.04 7.19 6.84 1apsA2 LEU 65 H -0.47 0.58 -0.02 -0.55 8.37 7.92 1apsA2 LEU 65 HA -0.58 -0.00 0.17 -0.75 4.35 3.18 1apsA2 LEU 65 HB2 -0.21 0.06 -0.01 -0.04 1.64 1.44 1apsA2 LEU 65 HB3 -0.40 -0.08 -0.05 -0.04 1.64 1.07 1apsA2 LEU 65 HG -1.96 0.00 0.01 -0.04 1.64 -0.34 1apsA2 LEU 65 HD13 -0.56 -0.01 -0.24 -0.04 0.93 0.08 1apsA2 LEU 65 HD23 -0.83 -0.02 -0.06 -0.04 0.89 -0.06 1apsA2 SER 66 H 0.05 0.45 -0.46 -0.55 8.46 7.96 1apsA2 SER 66 HA -0.05 0.02 0.90 -0.75 4.49 4.60 1apsA2 SER 66 HB2 0.10 -0.12 0.11 -0.04 3.95 4.00 1apsA2 SER 66 HB3 0.46 0.02 0.11 -0.04 3.93 4.48 1apsA2 LYS 67 H 0.05 0.61 0.18 -0.55 8.42 8.71 1apsA2 LYS 67 HA 0.03 0.06 0.06 -0.75 4.32 3.72 1apsA2 LYS 67 HB2 0.09 0.04 0.09 -0.04 1.87 2.05 1apsA2 LYS 67 HB3 0.06 -0.09 -0.00 -0.04 1.79 1.71 1apsA2 LYS 67 HG2 0.04 -0.04 0.05 -0.04 1.46 1.48 1apsA2 LYS 67 HG3 0.06 0.10 0.16 -0.04 1.46 1.74 1apsA2 LYS 67 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.64 1apsA2 LYS 67 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.64 1apsA2 LYS 67 HE2 0.04 -0.00 0.06 -0.04 2.99 3.05 1apsA2 LYS 67 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1apsA2 VAL 68 H 0.07 0.56 -0.02 -0.55 8.24 8.29 1apsA2 VAL 68 HA 0.06 0.19 1.03 -0.75 4.13 4.66 1apsA2 VAL 68 HB 0.20 -0.09 -0.10 -0.04 2.12 2.09 1apsA2 VAL 68 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.86 1apsA2 VAL 68 HG23 0.41 -0.00 0.08 -0.04 0.95 1.39 1apsA2 GLY 69 H -0.01 0.37 0.12 -0.55 8.43 8.37 1apsA2 GLY 69 HA2 -0.04 0.12 0.75 -0.51 4.01 4.34 1apsA2 GLY 69 HA3 -0.09 0.00 0.33 -0.51 4.01 3.75 1apsA2 SER 70 H -0.12 0.23 -0.28 -0.55 8.46 7.73 1apsA2 SER 70 HA -0.05 0.05 0.29 -0.75 4.49 4.03 1apsA2 SER 70 HB2 -0.53 0.00 -0.03 -0.04 3.95 3.36 1apsA2 SER 70 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81 1apsA2 PRO 71 HA -0.04 0.10 0.61 -0.51 4.44 4.61 1apsA2 PRO 71 HB2 0.02 -0.06 -0.19 -0.04 2.28 2.00 1apsA2 PRO 71 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1apsA2 PRO 71 HG2 -0.04 -0.06 -0.07 -0.04 2.03 1.82 1apsA2 PRO 71 HG3 -0.08 0.06 -0.09 -0.04 2.03 1.89 1apsA2 PRO 71 HD2 -0.43 0.06 0.09 -0.04 3.68 3.35 1apsA2 PRO 71 HD3 -0.73 0.08 -0.07 -0.04 3.65 2.89 1apsA2 SER 72 H -0.03 0.13 -0.18 -0.55 8.46 7.84 1apsA2 SER 72 HA -0.02 -0.09 0.30 -0.75 4.49 3.93 1apsA2 SER 72 HB2 -0.01 0.25 -0.36 -0.04 3.95 3.79 1apsA2 SER 72 HB3 -0.02 0.04 -0.38 -0.04 3.93 3.53 1apsA2 SER 73 H -0.02 0.08 0.06 -0.55 8.46 8.03 1apsA2 SER 73 HA -0.05 0.12 0.39 -0.75 4.49 4.20 1apsA2 SER 73 HB2 -0.02 0.02 0.23 -0.04 3.95 4.14 1apsA2 SER 73 HB3 -0.01 0.11 0.14 -0.04 3.93 4.12 1apsA2 ARG 74 H -0.07 0.67 -0.21 -0.55 8.46 8.29 1apsA2 ARG 74 HA -0.03 -0.04 0.29 -0.75 4.34 3.80 1apsA2 ARG 74 HB2 -0.05 0.24 -0.21 -0.04 1.90 1.84 1apsA2 ARG 74 HB3 -0.12 0.08 -0.10 -0.04 1.80 1.61 1apsA2 ARG 74 HG2 -0.05 -0.09 -0.04 -0.04 1.67 1.44 1apsA2 ARG 74 HG3 -0.07 -0.02 -0.17 -0.04 1.67 1.37 1apsA2 ARG 74 HD2 -0.01 0.15 -0.39 -0.04 3.22 2.94 1apsA2 ARG 74 HD3 0.00 -0.11 -0.12 -0.04 3.22 2.95 1apsA2 ILE 75 H -0.13 0.16 -0.09 -0.55 8.25 7.64 1apsA2 ILE 75 HA -0.17 0.10 0.62 -0.75 4.18 3.97 1apsA2 ILE 75 HB -0.19 -0.11 -0.10 -0.04 1.89 1.45 1apsA2 ILE 75 HG12 -1.20 0.04 -0.04 -0.04 1.49 0.25 1apsA2 ILE 75 HG13 -0.57 -0.04 -0.16 -0.04 1.21 0.40 1apsA2 ILE 75 HG23 -0.19 0.06 -0.37 -0.04 0.93 0.39 1apsA2 ILE 75 HD13 -0.57 -0.08 0.04 -0.04 0.88 0.22 1apsA2 ASP 76 H -0.05 0.43 0.11 -0.55 8.40 8.34 1apsA2 ASP 76 HA -0.01 0.24 0.22 -0.75 4.63 4.33 1apsA2 ASP 76 HB2 -0.00 -0.09 0.12 -0.04 2.71 2.70 1apsA2 ASP 76 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 1apsA2 ARG 77 H 0.01 0.66 0.23 -0.55 8.46 8.81 1apsA2 ARG 77 HA 0.02 0.12 0.77 -0.75 4.34 4.50 1apsA2 ARG 77 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.81 1apsA2 ARG 77 HB3 0.06 -0.04 0.11 -0.04 1.80 1.88 1apsA2 ARG 77 HG2 0.05 0.01 -0.13 -0.04 1.67 1.56 1apsA2 ARG 77 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 1apsA2 ARG 77 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1apsA2 ARG 77 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 1apsA2 THR 78 H -0.07 0.23 0.05 -0.55 8.28 7.95 1apsA2 THR 78 HA -0.17 0.22 1.09 -0.75 4.39 4.77 1apsA2 THR 78 HB -0.42 0.01 0.14 -0.04 4.32 4.02 1apsA2 THR 78 HG23 -0.52 -0.01 -0.40 -0.04 1.22 0.25 1apsA2 ASN 79 H -0.21 0.77 0.27 -0.55 8.53 8.81 1apsA2 ASN 79 HD21 0.14 -0.01 -0.01 -0.04 7.03 7.11 1apsA2 ASN 79 HD22 0.13 -0.03 0.01 -0.04 7.74 7.80 1apsA2 ASN 79 HA -0.06 0.07 0.28 -0.75 4.76 4.29 1apsA2 ASN 79 HB2 -0.06 0.02 0.34 -0.04 2.88 3.14 1apsA2 ASN 79 HB3 0.02 -0.02 0.12 -0.04 2.79 2.86 1apsA2 PHE 80 H -0.18 0.36 0.29 -0.55 8.34 8.26 1apsA2 PHE 80 HA 0.05 0.07 0.57 -0.75 4.62 4.56 1apsA2 PHE 80 HB2 0.01 -0.02 0.20 -0.04 3.15 3.29 1apsA2 PHE 80 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 1apsA2 PHE 80 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 1apsA2 PHE 80 HE2 -0.22 -0.03 -0.09 -0.04 7.38 7.00 1apsA2 PHE 80 HZ -0.24 0.02 -0.38 -0.04 7.32 6.69 1apsA2 SER 81 H 0.06 0.67 0.22 -0.55 8.46 8.86 1apsA2 SER 81 HA 0.07 0.13 0.60 -0.75 4.49 4.54 1apsA2 SER 81 HB2 0.04 -0.01 -0.09 -0.04 3.95 3.85 1apsA2 SER 81 HB3 0.02 0.11 0.10 -0.04 3.93 4.12 1apsA2 ASN 82 H 0.04 0.09 0.13 -0.55 8.53 8.24 1apsA2 ASN 82 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.98 1apsA2 ASN 82 HD22 0.04 -0.02 0.00 -0.04 7.74 7.73 1apsA2 ASN 82 HA 0.04 -0.02 0.36 -0.75 4.76 4.39 1apsA2 ASN 82 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 1apsA2 ASN 82 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1apsA2 GLU 83 H 0.04 0.04 -0.03 -0.55 8.60 8.11 1apsA2 GLU 83 HA 0.05 0.46 0.56 -0.75 4.29 4.60 1apsA2 GLU 83 HB2 0.03 0.09 0.21 -0.04 2.09 2.38 1apsA2 GLU 83 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.91 1apsA2 GLU 83 HG2 0.05 0.10 -0.23 -0.04 2.34 2.22 1apsA2 GLU 83 HG3 0.05 -0.20 -0.46 -0.04 2.34 1.69 1apsA2 LYS 84 H 0.05 0.91 0.14 -0.55 8.42 8.96 1apsA2 LYS 84 HA 0.03 0.06 0.69 -0.75 4.32 4.35 1apsA2 LYS 84 HB2 0.03 -0.02 -0.05 -0.04 1.87 1.79 1apsA2 LYS 84 HB3 0.04 -0.01 -0.12 -0.04 1.79 1.66 1apsA2 LYS 84 HG2 0.06 0.27 0.01 -0.04 1.46 1.77 1apsA2 LYS 84 HG3 0.07 -0.12 0.14 -0.04 1.46 1.51 1apsA2 LYS 84 HD2 0.10 -0.03 -0.06 -0.04 1.69 1.66 1apsA2 LYS 84 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.59 1apsA2 LYS 84 HE2 0.09 0.07 -0.09 -0.04 2.99 3.02 1apsA2 LYS 84 HE3 0.11 -0.03 -0.07 -0.04 2.99 2.95 1apsA2 THR 85 H 0.02 0.16 -0.07 -0.55 8.28 7.84 1apsA2 THR 85 HA 0.03 0.26 0.53 -0.75 4.39 4.45 1apsA2 THR 85 HB 0.01 -0.00 -0.12 -0.04 4.32 4.17 1apsA2 THR 85 HG23 0.02 -0.05 -0.24 -0.04 1.22 0.91 1apsA2 ILE 86 H 0.03 0.54 0.34 -0.55 8.25 8.61 1apsA2 ILE 86 HA -0.01 0.05 0.39 -0.75 4.18 3.86 1apsA2 ILE 86 HB -0.04 0.06 0.05 -0.04 1.89 1.91 1apsA2 ILE 86 HG12 0.07 0.10 0.35 -0.04 1.49 1.97 1apsA2 ILE 86 HG13 0.05 0.04 0.22 -0.04 1.21 1.48 1apsA2 ILE 86 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 1apsA2 ILE 86 HD13 0.17 -0.10 0.13 -0.04 0.88 1.03 1apsA2 SER 87 H 0.00 0.47 0.17 -0.55 8.46 8.55 1apsA2 SER 87 HA 0.00 0.05 0.36 -0.75 4.49 4.15 1apsA2 SER 87 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1apsA2 SER 87 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 1apsA2 LYS 88 H -0.03 0.11 -0.28 -0.55 8.42 7.67 1apsA2 LYS 88 HA -0.02 0.16 0.64 -0.75 4.32 4.35 1apsA2 LYS 88 HB2 -0.02 0.01 -0.00 -0.04 1.87 1.81 1apsA2 LYS 88 HB3 -0.04 -0.03 0.11 -0.04 1.79 1.78 1apsA2 LYS 88 HG2 -0.03 0.00 -0.25 -0.04 1.46 1.14 1apsA2 LYS 88 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1apsA2 LYS 88 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1apsA2 LYS 88 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1apsA2 LYS 88 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1apsA2 LYS 88 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1apsA2 LEU 89 H -0.01 0.24 -0.10 -0.55 8.37 7.96 1apsA2 LEU 89 HA -0.06 0.05 0.63 -0.75 4.35 4.22 1apsA2 LEU 89 HB2 0.05 0.08 0.14 -0.04 1.64 1.86 1apsA2 LEU 89 HB3 0.04 -0.01 0.19 -0.04 1.64 1.81 1apsA2 LEU 89 HG 0.14 0.04 0.08 -0.04 1.64 1.86 1apsA2 LEU 89 HD13 0.26 -0.01 0.02 -0.04 0.93 1.16 1apsA2 LEU 89 HD23 0.08 0.00 0.05 -0.04 0.89 0.98 1apsA2 GLU 90 H -0.28 0.48 -0.17 -0.55 8.60 8.09 1apsA2 GLU 90 HA -0.05 0.13 0.59 -0.75 4.29 4.20 1apsA2 GLU 90 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.05 1apsA2 GLU 90 HB3 -0.08 -0.04 -0.10 -0.04 1.99 1.73 1apsA2 GLU 90 HG2 -0.23 0.25 0.10 -0.04 2.34 2.42 1apsA2 GLU 90 HG3 -0.24 -0.03 0.10 -0.04 2.34 2.14 1apsA2 TYR 91 H 0.09 0.49 -0.44 -0.55 8.29 7.88 1apsA2 TYR 91 HA 0.06 -0.01 0.18 -0.75 4.56 4.04 1apsA2 TYR 91 HB2 0.12 0.02 0.10 -0.04 3.06 3.25 1apsA2 TYR 91 HB3 0.10 0.11 0.28 -0.04 2.98 3.44 1apsA2 TYR 91 HD2 0.14 0.03 -0.04 -0.04 7.15 7.24 1apsA2 TYR 91 HE2 0.11 -0.02 -0.08 -0.04 6.85 6.82 1apsA2 SER 92 H 0.17 0.17 -0.06 -0.55 8.46 8.20 1apsA2 SER 92 HA 0.14 0.15 0.50 -0.75 4.49 4.51 1apsA2 SER 92 HB2 0.08 0.03 0.16 -0.04 3.95 4.17 1apsA2 SER 92 HB3 0.10 0.09 0.05 -0.04 3.93 4.12 1apsA2 ASN 93 H 0.11 0.24 -0.13 -0.55 8.53 8.21 1apsA2 ASN 93 HD21 0.11 0.22 0.02 -0.04 7.03 7.35 1apsA2 ASN 93 HD22 0.19 0.01 0.02 -0.04 7.74 7.92 1apsA2 ASN 93 HA 0.10 0.09 0.47 -0.75 4.76 4.66 1apsA2 ASN 93 HB2 0.09 -0.00 -0.05 -0.04 2.88 2.88 1apsA2 ASN 93 HB3 0.09 0.14 0.04 -0.04 2.79 3.02 1apsA2 PHE 94 H 0.18 0.23 0.02 -0.55 8.34 8.22 1apsA2 PHE 94 HA 0.00 0.10 0.46 -0.75 4.62 4.43 1apsA2 PHE 94 HB2 -0.00 0.18 0.05 -0.04 3.15 3.34 1apsA2 PHE 94 HB3 0.01 0.09 0.20 -0.04 3.06 3.32 1apsA2 PHE 94 HD2 -0.04 -0.13 -0.46 -0.04 7.28 6.62 1apsA2 PHE 94 HE2 -0.02 0.00 -0.24 -0.04 7.38 7.08 1apsA2 PHE 94 HZ 0.20 -0.04 -0.21 -0.04 7.32 7.23 1apsA2 SER 95 H -0.17 0.47 0.03 -0.55 8.46 8.25 1apsA2 SER 95 HA 0.01 0.12 0.36 -0.75 4.49 4.23 1apsA2 SER 95 HB2 0.10 0.04 -0.04 -0.04 3.95 4.00 1apsA2 SER 95 HB3 0.19 0.05 0.03 -0.04 3.93 4.16 1apsA2 VAL 96 H -0.10 0.10 0.12 -0.55 8.24 7.82 1apsA2 VAL 96 HA -0.15 -0.05 0.20 -0.75 4.13 3.38 1apsA2 VAL 96 HB -0.09 -0.01 0.12 -0.04 2.12 2.10 1apsA2 VAL 96 HG13 -0.21 0.01 -0.05 -0.04 0.97 0.68 1apsA2 VAL 96 HG23 -0.11 0.03 -0.05 -0.04 0.95 0.78 1apsA2 ARG 97 H -0.15 0.03 0.06 -0.55 8.46 7.85 1apsA2 ARG 97 HA -0.16 0.21 0.22 -0.75 4.34 3.86 1apsA2 ARG 97 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 1apsA2 ARG 97 HB3 -0.05 0.03 0.14 -0.04 1.80 1.87 1apsA2 ARG 97 HG2 0.00 -0.06 -0.18 -0.04 1.67 1.39 1apsA2 ARG 97 HG3 0.04 -0.03 -0.25 -0.04 1.67 1.39 1apsA2 ARG 97 HD2 0.05 0.00 -0.16 -0.04 3.22 3.08 1apsA2 ARG 97 HD3 0.06 -0.04 -0.10 -0.04 3.22 3.10 1apsA2 TYR 98 H -0.31 0.56 0.45 -0.55 8.29 8.44 1apsA2 TYR 98 HA -0.04 0.15 0.51 -0.75 4.56 4.44 1apsA2 TYR 98 HB2 -0.14 -0.03 0.20 -0.04 3.06 3.06 1apsA2 TYR 98 HB3 -0.12 -0.00 0.12 -0.04 2.98 2.94 1apsA2 TYR 98 HD2 -0.15 -0.05 0.03 -0.04 7.15 6.94 1apsA2 TYR 98 HE2 -0.07 -0.10 -0.03 -0.04 6.85 6.60