============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 19 0.900 -0.684 1.676 6.548 -99.200 -91.000 PHE 23 1.000 6.223 -2.429 4.869 -99.200 -91.000 TYR 31 0.840 10.004 -4.868 -8.191 -99.200 -91.000 PHE 40 1.000 -2.826 -3.932 -8.834 -99.200 -91.000 HIS 46 0.900 8.994 5.064 -2.530 -99.200 -91.000 PHE 56 1.000 1.511 5.129 5.578 -99.200 -91.000 TYR 71 0.840 -3.460 -8.933 -6.998 -99.200 -91.000 TYR 72 0.840 -6.158 -7.276 1.924 -99.200 -91.000 PHE 80 1.000 11.345 -9.194 0.629 -99.200 -91.000 HIS 87 0.900 -6.093 -2.354 5.550 -99.200 -91.000 TYR 92 0.840 1.796 10.928 4.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4dA2 GLY 1 HA2 0.01 -0.09 0.10 -0.51 4.01 3.52 1x4dA2 GLY 1 HA3 0.01 -0.05 0.12 -0.51 4.01 3.58 1x4dA2 SER 2 H 0.00 0.02 0.03 -0.55 8.46 7.97 1x4dA2 SER 2 HA -0.00 -0.11 0.35 -0.75 4.49 3.98 1x4dA2 SER 2 HB2 0.00 0.19 -0.36 -0.04 3.95 3.74 1x4dA2 SER 2 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1x4dA2 SER 3 H -0.01 -0.03 0.04 -0.55 8.46 7.91 1x4dA2 SER 3 HA -0.01 0.21 0.48 -0.75 4.49 4.42 1x4dA2 SER 3 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.85 1x4dA2 SER 3 HB3 -0.05 -0.14 0.01 -0.04 3.93 3.71 1x4dA2 GLY 4 H -0.02 -0.09 -0.01 -0.55 8.43 7.77 1x4dA2 GLY 4 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 1x4dA2 GLY 4 HA3 -0.00 0.14 0.36 -0.51 4.01 3.99 1x4dA2 SER 5 H -0.01 -0.05 0.02 -0.55 8.46 7.87 1x4dA2 SER 5 HA 0.01 -0.09 0.39 -0.75 4.49 4.04 1x4dA2 SER 5 HB2 0.00 0.09 -0.41 -0.04 3.95 3.59 1x4dA2 SER 5 HB3 0.01 0.19 -0.02 -0.04 3.93 4.07 1x4dA2 SER 6 H 0.00 0.05 0.09 -0.55 8.46 8.06 1x4dA2 SER 6 HA -0.02 -0.04 0.37 -0.75 4.49 4.05 1x4dA2 SER 6 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 1x4dA2 SER 6 HB3 0.03 0.05 0.19 -0.04 3.93 4.15 1x4dA2 GLY 7 H -0.00 0.07 0.22 -0.55 8.43 8.18 1x4dA2 GLY 7 HA2 0.01 -0.09 0.42 -0.51 4.01 3.84 1x4dA2 GLY 7 HA3 0.01 0.10 0.55 -0.51 4.01 4.15 1x4dA2 GLN 8 H 0.01 -0.01 0.10 -0.55 8.47 8.02 1x4dA2 GLN 8 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1x4dA2 GLN 8 HB2 0.00 0.41 -0.05 -0.04 2.15 2.47 1x4dA2 GLN 8 HB3 0.00 -0.13 -0.00 -0.04 2.02 1.85 1x4dA2 GLN 8 HG2 0.00 -0.04 -0.00 -0.04 2.40 2.32 1x4dA2 GLN 8 HG3 0.00 0.04 0.04 -0.04 2.39 2.44 1x4dA2 GLN 8 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1x4dA2 GLN 8 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.59 1x4dA2 LYS 9 H 0.00 0.10 0.17 -0.55 8.42 8.14 1x4dA2 LYS 9 HA 0.00 0.11 0.50 -0.75 4.32 4.18 1x4dA2 LYS 9 HB2 0.00 -0.03 0.22 -0.04 1.87 2.02 1x4dA2 LYS 9 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1x4dA2 LYS 9 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1x4dA2 LYS 9 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1x4dA2 LYS 9 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 1x4dA2 LYS 9 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1x4dA2 LYS 9 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1x4dA2 LYS 9 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1x4dA2 GLY 10 H 0.01 0.09 0.12 -0.55 8.43 8.10 1x4dA2 GLY 10 HA2 0.01 0.18 0.55 -0.51 4.01 4.24 1x4dA2 GLY 10 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1x4dA2 ARG 11 H 0.01 0.14 0.14 -0.55 8.46 8.19 1x4dA2 ARG 11 HA 0.01 0.17 0.73 -0.75 4.34 4.50 1x4dA2 ARG 11 HB2 0.01 0.04 0.05 -0.04 1.90 1.95 1x4dA2 ARG 11 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 1x4dA2 ARG 11 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 1x4dA2 ARG 11 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 1x4dA2 ARG 11 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 1x4dA2 ARG 11 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 1x4dA2 VAL 12 H 0.01 0.21 0.08 -0.55 8.24 8.00 1x4dA2 VAL 12 HA 0.01 0.11 0.70 -0.75 4.13 4.19 1x4dA2 VAL 12 HB 0.01 -0.01 -0.09 -0.04 2.12 1.99 1x4dA2 VAL 12 HG13 0.01 0.07 -0.03 -0.04 0.97 0.97 1x4dA2 VAL 12 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1x4dA2 GLU 13 H 0.01 0.17 0.04 -0.55 8.60 8.28 1x4dA2 GLU 13 HA 0.01 0.07 0.53 -0.75 4.29 4.16 1x4dA2 GLU 13 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 1x4dA2 GLU 13 HB3 0.01 0.01 0.21 -0.04 1.99 2.18 1x4dA2 GLU 13 HG2 0.01 0.03 -0.15 -0.04 2.34 2.19 1x4dA2 GLU 13 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.27 1x4dA2 THR 14 H 0.01 0.32 0.33 -0.55 8.28 8.40 1x4dA2 THR 14 HA 0.01 0.17 0.88 -0.75 4.39 4.69 1x4dA2 THR 14 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1x4dA2 THR 14 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1x4dA2 ARG 15 H 0.01 0.09 0.11 -0.55 8.46 8.12 1x4dA2 ARG 15 HA 0.01 0.05 0.33 -0.75 4.34 3.98 1x4dA2 ARG 15 HB2 0.02 -0.01 0.07 -0.04 1.90 1.93 1x4dA2 ARG 15 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1x4dA2 ARG 15 HG2 0.01 0.05 0.08 -0.04 1.67 1.77 1x4dA2 ARG 15 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 1x4dA2 ARG 15 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1x4dA2 ARG 15 HD3 0.03 -0.08 0.02 -0.04 3.22 3.16 1x4dA2 ARG 16 H 0.02 0.15 0.15 -0.55 8.46 8.22 1x4dA2 ARG 16 HA 0.02 0.25 0.91 -0.75 4.34 4.77 1x4dA2 ARG 16 HB2 0.02 -0.12 0.28 -0.04 1.90 2.04 1x4dA2 ARG 16 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 1x4dA2 ARG 16 HG2 0.01 -0.19 -0.65 -0.04 1.67 0.80 1x4dA2 ARG 16 HG3 0.01 0.10 -0.13 -0.04 1.67 1.62 1x4dA2 ARG 16 HD2 0.02 -0.00 0.15 -0.04 3.22 3.34 1x4dA2 ARG 16 HD3 0.01 0.13 -0.20 -0.04 3.22 3.12 1x4dA2 VAL 17 H 0.03 0.40 0.03 -0.55 8.24 8.15 1x4dA2 VAL 17 HA 0.03 0.17 0.70 -0.75 4.13 4.27 1x4dA2 VAL 17 HB 0.03 0.15 -0.11 -0.04 2.12 2.15 1x4dA2 VAL 17 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.61 1x4dA2 VAL 17 HG23 0.02 -0.05 -0.37 -0.04 0.95 0.51 1x4dA2 VAL 18 H 0.03 0.54 0.14 -0.55 8.24 8.40 1x4dA2 VAL 18 HA 0.04 0.25 0.90 -0.75 4.13 4.56 1x4dA2 VAL 18 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1x4dA2 VAL 18 HG13 -0.03 -0.09 0.19 -0.04 0.97 1.00 1x4dA2 VAL 18 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.68 1x4dA2 HIS 19 H 0.16 0.36 0.38 -0.55 8.41 8.76 1x4dA2 HIS 19 HA -0.10 0.16 0.77 -0.75 4.63 4.70 1x4dA2 HIS 19 HB2 0.34 -0.05 0.04 -0.04 3.26 3.56 1x4dA2 HIS 19 HB3 0.10 -0.05 0.11 -0.04 3.20 3.31 1x4dA2 HIS 19 HD2 0.19 -0.02 -0.09 -0.04 6.97 7.01 1x4dA2 HIS 19 HE1 -0.16 -0.05 -0.04 -0.04 7.75 7.46 1x4dA2 ILE 20 H -0.19 0.69 0.46 -0.55 8.25 8.66 1x4dA2 ILE 20 HA -0.36 0.40 1.17 -0.75 4.18 4.63 1x4dA2 ILE 20 HB -0.45 -0.11 0.11 -0.04 1.89 1.40 1x4dA2 ILE 20 HG12 -0.21 0.05 -0.10 -0.04 1.49 1.19 1x4dA2 ILE 20 HG13 -0.20 -0.07 -0.71 -0.04 1.21 0.19 1x4dA2 ILE 20 HG23 -0.18 0.04 -0.00 -0.04 0.93 0.74 1x4dA2 ILE 20 HD13 -0.23 -0.03 -0.12 -0.04 0.88 0.46 1x4dA2 MET 21 H -0.27 0.46 0.35 -0.55 8.47 8.46 1x4dA2 MET 21 HA 0.13 0.46 1.12 -0.75 4.52 5.47 1x4dA2 MET 21 HB2 -0.14 0.01 0.04 -0.04 2.15 2.02 1x4dA2 MET 21 HB3 -0.07 -0.01 0.19 -0.04 2.03 2.10 1x4dA2 MET 21 HG2 -0.24 0.00 -0.09 -0.04 2.63 2.26 1x4dA2 MET 21 HG3 -0.89 -0.09 -0.64 -0.04 2.56 0.90 1x4dA2 MET 21 HE3 -0.92 0.00 -0.31 -0.04 2.10 0.83 1x4dA2 ASP 22 H -0.09 0.20 0.25 -0.55 8.40 8.20 1x4dA2 ASP 22 HA -0.07 0.01 0.39 -0.75 4.63 4.20 1x4dA2 ASP 22 HB2 -0.04 -0.12 -0.38 -0.04 2.71 2.13 1x4dA2 ASP 22 HB3 0.00 0.20 0.33 -0.04 2.70 3.19 1x4dA2 PHE 23 H 0.01 -0.02 -0.72 -0.55 8.34 7.06 1x4dA2 PHE 23 HA 0.03 0.17 0.62 -0.75 4.62 4.68 1x4dA2 PHE 23 HB2 0.02 -0.01 -0.05 -0.04 3.15 3.07 1x4dA2 PHE 23 HB3 -0.05 0.05 -0.12 -0.04 3.06 2.90 1x4dA2 PHE 23 HD2 -0.03 0.08 -0.38 -0.04 7.28 6.90 1x4dA2 PHE 23 HE2 -0.06 -0.04 -0.21 -0.04 7.38 7.03 1x4dA2 PHE 23 HZ -0.05 0.06 -0.55 -0.04 7.32 6.74 1x4dA2 GLN 24 H 0.27 0.13 0.06 -0.55 8.47 8.38 1x4dA2 GLN 24 HA -0.10 0.19 0.78 -0.75 4.36 4.49 1x4dA2 GLN 24 HB2 0.04 0.02 0.02 -0.04 2.15 2.19 1x4dA2 GLN 24 HB3 -0.09 -0.05 0.15 -0.04 2.02 1.99 1x4dA2 GLN 24 HG2 -0.03 0.05 -0.26 -0.04 2.40 2.12 1x4dA2 GLN 24 HG3 -0.04 0.03 -0.03 -0.04 2.39 2.32 1x4dA2 GLN 24 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 1x4dA2 GLN 24 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.55 1x4dA2 ARG 25 H -0.03 0.23 0.14 -0.55 8.46 8.25 1x4dA2 ARG 25 HA 0.31 0.11 0.78 -0.75 4.34 4.78 1x4dA2 ARG 25 HB2 0.04 0.05 -0.04 -0.04 1.90 1.91 1x4dA2 ARG 25 HB3 0.12 -0.09 0.05 -0.04 1.80 1.84 1x4dA2 ARG 25 HG2 0.26 0.16 -0.52 -0.04 1.67 1.52 1x4dA2 ARG 25 HG3 0.04 0.04 -0.26 -0.04 1.67 1.45 1x4dA2 ARG 25 HD2 0.13 -0.08 -0.07 -0.04 3.22 3.16 1x4dA2 ARG 25 HD3 0.23 0.01 -0.15 -0.04 3.22 3.27 1x4dA2 GLY 26 H 0.17 0.05 -0.01 -0.55 8.43 8.10 1x4dA2 GLY 26 HA2 -0.02 0.11 0.34 -0.51 4.01 3.93 1x4dA2 GLY 26 HA3 -0.13 0.12 0.50 -0.51 4.01 3.98 1x4dA2 LYS 27 H 0.22 0.27 0.05 -0.55 8.42 8.41 1x4dA2 LYS 27 HA 0.10 0.15 0.98 -0.75 4.32 4.80 1x4dA2 LYS 27 HB2 0.08 0.02 0.07 -0.04 1.87 2.01 1x4dA2 LYS 27 HB3 0.12 0.05 0.09 -0.04 1.79 2.01 1x4dA2 LYS 27 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 1x4dA2 LYS 27 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 1x4dA2 LYS 27 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1x4dA2 LYS 27 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1x4dA2 LYS 27 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1x4dA2 LYS 27 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 1x4dA2 ASN 28 H 0.09 0.23 0.15 -0.55 8.53 8.45 1x4dA2 ASN 28 HA 0.06 0.04 0.31 -0.75 4.76 4.41 1x4dA2 ASN 28 HB2 -0.03 0.26 0.25 -0.04 2.88 3.32 1x4dA2 ASN 28 HB3 -0.09 -0.02 0.16 -0.04 2.79 2.80 1x4dA2 ASN 28 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.97 1x4dA2 ASN 28 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 1x4dA2 LEU 29 H 0.17 0.13 -0.28 -0.55 8.37 7.84 1x4dA2 LEU 29 HA 0.09 0.18 0.30 -0.75 4.35 4.17 1x4dA2 LEU 29 HB2 0.38 -0.14 0.03 -0.04 1.64 1.86 1x4dA2 LEU 29 HB3 0.18 -0.02 0.09 -0.04 1.64 1.85 1x4dA2 LEU 29 HG 0.29 0.06 0.01 -0.04 1.64 1.96 1x4dA2 LEU 29 HD13 0.14 -0.03 -0.35 -0.04 0.93 0.65 1x4dA2 LEU 29 HD23 0.29 0.01 -0.07 -0.04 0.89 1.08 1x4dA2 ARG 30 H 0.11 0.13 -0.08 -0.55 8.46 8.06 1x4dA2 ARG 30 HA 0.06 0.09 0.25 -0.75 4.34 3.98 1x4dA2 ARG 30 HB2 0.11 0.02 0.07 -0.04 1.90 2.06 1x4dA2 ARG 30 HB3 0.07 0.02 -0.08 -0.04 1.80 1.77 1x4dA2 ARG 30 HG2 -0.11 -0.01 0.03 -0.04 1.67 1.53 1x4dA2 ARG 30 HG3 0.35 0.02 -0.00 -0.04 1.67 1.99 1x4dA2 ARG 30 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.11 1x4dA2 ARG 30 HD3 0.26 0.02 -0.03 -0.04 3.22 3.44 1x4dA2 TYR 31 H 0.12 0.09 -1.20 -0.55 8.29 6.75 1x4dA2 TYR 31 HA -0.09 0.09 0.67 -0.75 4.56 4.47 1x4dA2 TYR 31 HB2 -0.05 -0.05 -0.01 -0.04 3.06 2.91 1x4dA2 TYR 31 HB3 -0.06 0.28 0.12 -0.04 2.98 3.28 1x4dA2 TYR 31 HD2 -0.08 0.03 -0.23 -0.04 7.15 6.84 1x4dA2 TYR 31 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.73 1x4dA2 GLN 32 H 0.05 0.39 0.18 -0.55 8.47 8.55 1x4dA2 GLN 32 HA -0.04 0.06 0.37 -0.75 4.36 4.00 1x4dA2 GLN 32 HB2 -0.19 0.06 0.10 -0.04 2.15 2.07 1x4dA2 GLN 32 HB3 -0.30 -0.06 0.06 -0.04 2.02 1.68 1x4dA2 GLN 32 HG2 -0.18 0.05 0.07 -0.04 2.40 2.31 1x4dA2 GLN 32 HG3 -0.67 -0.10 -0.09 -0.04 2.39 1.49 1x4dA2 GLN 32 HE21 -0.27 0.04 0.00 -0.04 6.97 6.70 1x4dA2 GLN 32 HE22 -0.33 -0.00 0.01 -0.04 7.69 7.33 1x4dA2 LEU 33 H -0.12 0.29 -0.51 -0.55 8.37 7.49 1x4dA2 LEU 33 HA -0.17 0.20 0.59 -0.75 4.35 4.21 1x4dA2 LEU 33 HB2 -0.17 0.00 -0.07 -0.04 1.64 1.36 1x4dA2 LEU 33 HB3 -0.28 0.01 -0.10 -0.04 1.64 1.22 1x4dA2 LEU 33 HG -0.16 0.04 -0.17 -0.04 1.64 1.31 1x4dA2 LEU 33 HD13 -0.58 -0.00 -0.18 -0.04 0.93 0.13 1x4dA2 LEU 33 HD23 -0.51 0.01 -0.16 -0.04 0.89 0.19 1x4dA2 LEU 34 H -0.19 0.26 -0.16 -0.55 8.37 7.73 1x4dA2 LEU 34 HA -0.15 0.03 0.41 -0.75 4.35 3.89 1x4dA2 LEU 34 HB2 -0.26 0.08 0.22 -0.04 1.64 1.64 1x4dA2 LEU 34 HB3 -0.21 -0.05 0.07 -0.04 1.64 1.41 1x4dA2 LEU 34 HG -0.23 0.06 0.10 -0.04 1.64 1.53 1x4dA2 LEU 34 HD13 -0.39 -0.04 -0.01 -0.04 0.93 0.44 1x4dA2 LEU 34 HD23 -0.23 -0.03 -0.04 -0.04 0.89 0.55 1x4dA2 GLN 35 H -0.36 0.56 -0.40 -0.55 8.47 7.73 1x4dA2 GLN 35 HA -0.34 0.01 0.46 -0.75 4.36 3.74 1x4dA2 GLN 35 HB2 -0.31 -0.04 0.07 -0.04 2.15 1.84 1x4dA2 GLN 35 HB3 -1.08 0.07 0.04 -0.04 2.02 1.01 1x4dA2 GLN 35 HG2 -0.19 -0.04 0.06 -0.04 2.40 2.19 1x4dA2 GLN 35 HG3 -0.12 0.07 -0.38 -0.04 2.39 1.92 1x4dA2 GLN 35 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.81 1x4dA2 GLN 35 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.64 1x4dA2 LEU 36 H -0.12 0.30 -0.72 -0.55 8.37 7.28 1x4dA2 LEU 36 HA 0.11 0.15 0.50 -0.75 4.35 4.35 1x4dA2 LEU 36 HB2 -0.08 0.11 0.01 -0.04 1.64 1.64 1x4dA2 LEU 36 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 1x4dA2 LEU 36 HG -0.07 0.11 0.03 -0.04 1.64 1.67 1x4dA2 LEU 36 HD13 -0.10 -0.03 -0.00 -0.04 0.93 0.76 1x4dA2 LEU 36 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1x4dA2 VAL 37 H -0.02 0.14 -0.39 -0.55 8.24 7.42 1x4dA2 VAL 37 HA 0.18 0.21 0.76 -0.75 4.13 4.53 1x4dA2 VAL 37 HB 0.00 -0.10 -0.13 -0.04 2.12 1.86 1x4dA2 VAL 37 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.62 1x4dA2 VAL 37 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.70 1x4dA2 GLU 38 H -0.04 0.42 0.10 -0.55 8.60 8.54 1x4dA2 GLU 38 HA -0.04 -0.01 0.34 -0.75 4.29 3.83 1x4dA2 GLU 38 HB2 -0.16 0.07 0.21 -0.04 2.09 2.17 1x4dA2 GLU 38 HB3 -0.11 0.03 0.01 -0.04 1.99 1.88 1x4dA2 GLU 38 HG2 -0.09 -0.07 0.06 -0.04 2.34 2.19 1x4dA2 GLU 38 HG3 -0.18 -0.05 -0.08 -0.04 2.34 1.99 1x4dA2 PRO 39 HA -0.16 0.06 0.36 -0.51 4.44 4.19 1x4dA2 PRO 39 HB2 -0.48 0.03 0.00 -0.04 2.28 1.80 1x4dA2 PRO 39 HB3 -0.21 -0.02 0.06 -0.04 2.02 1.81 1x4dA2 PRO 39 HG2 -0.38 0.07 -0.24 -0.04 2.03 1.44 1x4dA2 PRO 39 HG3 -0.19 0.07 0.01 -0.04 2.03 1.88 1x4dA2 PRO 39 HD2 0.00 -0.05 -0.39 -0.04 3.68 3.21 1x4dA2 PRO 39 HD3 -0.12 0.05 0.09 -0.04 3.65 3.63 1x4dA2 PHE 40 H 0.06 0.33 -1.18 -0.55 8.34 7.00 1x4dA2 PHE 40 HA -0.06 0.16 0.79 -0.75 4.62 4.75 1x4dA2 PHE 40 HB2 -0.06 0.05 0.03 -0.04 3.15 3.13 1x4dA2 PHE 40 HB3 -0.04 -0.11 0.06 -0.04 3.06 2.93 1x4dA2 PHE 40 HD2 -0.08 -0.12 -0.32 -0.04 7.28 6.72 1x4dA2 PHE 40 HE2 -0.16 -0.02 -0.10 -0.04 7.38 7.07 1x4dA2 PHE 40 HZ -0.99 -0.02 -0.04 -0.04 7.32 6.23 1x4dA2 GLY 41 H 0.03 0.56 0.03 -0.55 8.43 8.51 1x4dA2 GLY 41 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1x4dA2 GLY 41 HA3 0.04 -0.13 0.52 -0.51 4.01 3.93 1x4dA2 VAL 42 H 0.01 0.00 0.21 -0.55 8.24 7.91 1x4dA2 VAL 42 HA -0.01 0.27 0.94 -0.75 4.13 4.58 1x4dA2 VAL 42 HB -0.00 0.09 0.04 -0.04 2.12 2.20 1x4dA2 VAL 42 HG13 0.00 -0.06 0.09 -0.04 0.97 0.97 1x4dA2 VAL 42 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 1x4dA2 ILE 43 H -0.02 0.21 0.14 -0.55 8.25 8.03 1x4dA2 ILE 43 HA -0.01 0.10 0.70 -0.75 4.18 4.22 1x4dA2 ILE 43 HB -0.03 0.03 0.13 -0.04 1.89 1.98 1x4dA2 ILE 43 HG12 -0.05 0.01 0.02 -0.04 1.49 1.44 1x4dA2 ILE 43 HG13 -0.09 0.01 0.01 -0.04 1.21 1.10 1x4dA2 ILE 43 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1x4dA2 ILE 43 HD13 -0.06 0.03 -0.19 -0.04 0.88 0.62 1x4dA2 SER 44 H 0.01 0.46 0.32 -0.55 8.46 8.70 1x4dA2 SER 44 HA 0.02 0.14 0.67 -0.75 4.49 4.56 1x4dA2 SER 44 HB2 0.02 -0.02 -0.33 -0.04 3.95 3.58 1x4dA2 SER 44 HB3 0.03 0.02 -0.16 -0.04 3.93 3.77 1x4dA2 ASN 45 H 0.04 0.34 0.16 -0.55 8.53 8.53 1x4dA2 ASN 45 HA 0.11 0.05 0.44 -0.75 4.76 4.60 1x4dA2 ASN 45 HB2 0.05 -0.08 -0.22 -0.04 2.88 2.59 1x4dA2 ASN 45 HB3 0.05 -0.03 -0.12 -0.04 2.79 2.64 1x4dA2 ASN 45 HD21 0.03 -0.11 -0.09 -0.04 7.03 6.82 1x4dA2 ASN 45 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 1x4dA2 HIS 46 H 0.33 0.20 0.16 -0.55 8.41 8.56 1x4dA2 HIS 46 HA -0.01 0.22 1.19 -0.75 4.63 5.28 1x4dA2 HIS 46 HB2 -0.04 0.04 0.04 -0.04 3.26 3.26 1x4dA2 HIS 46 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.08 1x4dA2 HIS 46 HD2 -0.04 0.01 -0.15 -0.04 6.97 6.75 1x4dA2 HIS 46 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1x4dA2 LEU 47 H -0.01 0.67 0.33 -0.55 8.37 8.81 1x4dA2 LEU 47 HA -0.21 0.13 0.84 -0.75 4.35 4.36 1x4dA2 LEU 47 HB2 -0.03 0.02 -0.15 -0.04 1.64 1.44 1x4dA2 LEU 47 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.68 1x4dA2 LEU 47 HG 0.03 0.02 -0.09 -0.04 1.64 1.55 1x4dA2 LEU 47 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 1x4dA2 LEU 47 HD23 0.17 -0.05 -0.34 -0.04 0.89 0.63 1x4dA2 ILE 48 H -0.09 0.22 0.05 -0.55 8.25 7.88 1x4dA2 ILE 48 HA 0.05 0.21 1.07 -0.75 4.18 4.75 1x4dA2 ILE 48 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 1x4dA2 ILE 48 HG12 0.02 0.06 -0.40 -0.04 1.49 1.12 1x4dA2 ILE 48 HG13 -0.10 -0.04 -0.20 -0.04 1.21 0.83 1x4dA2 ILE 48 HG23 0.16 0.04 -0.09 -0.04 0.93 0.99 1x4dA2 ILE 48 HD13 0.15 0.01 -0.09 -0.04 0.88 0.91 1x4dA2 LEU 49 H 0.11 0.33 0.17 -0.55 8.37 8.43 1x4dA2 LEU 49 HA 0.07 0.02 0.44 -0.75 4.35 4.13 1x4dA2 LEU 49 HB2 0.10 0.03 0.19 -0.04 1.64 1.92 1x4dA2 LEU 49 HB3 0.08 -0.03 0.08 -0.04 1.64 1.73 1x4dA2 LEU 49 HG 0.18 0.01 0.03 -0.04 1.64 1.83 1x4dA2 LEU 49 HD13 0.22 -0.01 -0.03 -0.04 0.93 1.06 1x4dA2 LEU 49 HD23 0.13 0.00 -0.04 -0.04 0.89 0.94 1x4dA2 ASN 50 H 0.05 0.14 0.16 -0.55 8.53 8.33 1x4dA2 ASN 50 HA 0.04 0.21 0.68 -0.75 4.76 4.94 1x4dA2 ASN 50 HB2 0.03 -0.01 0.17 -0.04 2.88 3.03 1x4dA2 ASN 50 HB3 0.03 0.01 0.23 -0.04 2.79 3.02 1x4dA2 ASN 50 HD21 0.02 0.01 0.11 -0.04 7.03 7.13 1x4dA2 ASN 50 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 1x4dA2 LYS 51 H 0.04 0.10 -0.60 -0.55 8.42 7.41 1x4dA2 LYS 51 HA 0.01 0.23 0.89 -0.75 4.32 4.70 1x4dA2 LYS 51 HB2 0.03 -0.07 0.02 -0.04 1.87 1.80 1x4dA2 LYS 51 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 1x4dA2 LYS 51 HG2 0.02 0.19 -0.25 -0.04 1.46 1.37 1x4dA2 LYS 51 HG3 0.03 -0.11 -0.19 -0.04 1.46 1.15 1x4dA2 LYS 51 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1x4dA2 LYS 51 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1x4dA2 LYS 51 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1x4dA2 LYS 51 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1x4dA2 ILE 52 H 0.02 0.01 0.10 -0.55 8.25 7.83 1x4dA2 ILE 52 HA -0.05 0.27 0.83 -0.75 4.18 4.48 1x4dA2 ILE 52 HB -0.03 -0.03 0.13 -0.04 1.89 1.92 1x4dA2 ILE 52 HG12 -0.00 -0.07 -0.35 -0.04 1.49 1.03 1x4dA2 ILE 52 HG13 0.04 0.06 -0.07 -0.04 1.21 1.19 1x4dA2 ILE 52 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.63 1x4dA2 ILE 52 HD13 0.06 -0.01 0.01 -0.04 0.88 0.91 1x4dA2 ASN 53 H -0.14 0.15 0.09 -0.55 8.53 8.09 1x4dA2 ASN 53 HA -0.64 0.21 0.58 -0.75 4.76 4.15 1x4dA2 ASN 53 HB2 -0.29 -0.11 0.21 -0.04 2.88 2.65 1x4dA2 ASN 53 HB3 -0.82 0.04 0.27 -0.04 2.79 2.24 1x4dA2 ASN 53 HD21 -0.22 -0.09 -0.10 -0.04 7.03 6.58 1x4dA2 ASN 53 HD22 -0.17 -0.07 -0.06 -0.04 7.74 7.40 1x4dA2 GLU 54 H 0.00 0.38 -0.58 -0.55 8.60 7.86 1x4dA2 GLU 54 HA 0.24 0.31 1.09 -0.75 4.29 5.17 1x4dA2 GLU 54 HB2 0.09 -0.08 0.03 -0.04 2.09 2.09 1x4dA2 GLU 54 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 1x4dA2 GLU 54 HG2 0.21 0.09 -0.04 -0.04 2.34 2.55 1x4dA2 GLU 54 HG3 0.07 -0.10 -0.20 -0.04 2.34 2.08 1x4dA2 ALA 55 H -0.09 0.55 0.37 -0.55 8.40 8.68 1x4dA2 ALA 55 HA -0.18 0.15 0.95 -0.75 4.34 4.51 1x4dA2 ALA 55 HB3 -0.36 0.01 -0.04 -0.04 1.41 0.97 1x4dA2 PHE 56 H -0.03 0.65 0.35 -0.55 8.34 8.76 1x4dA2 PHE 56 HA -0.05 0.35 0.92 -0.75 4.62 5.09 1x4dA2 PHE 56 HB2 -0.31 -0.05 0.00 -0.04 3.15 2.75 1x4dA2 PHE 56 HB3 -0.19 -0.02 -0.17 -0.04 3.06 2.63 1x4dA2 PHE 56 HD2 -0.18 0.00 -0.16 -0.04 7.28 6.91 1x4dA2 PHE 56 HE2 -0.62 0.01 -0.15 -0.04 7.38 6.58 1x4dA2 PHE 56 HZ -0.34 0.02 -0.13 -0.04 7.32 6.83 1x4dA2 ILE 57 H 0.03 0.58 0.19 -0.55 8.25 8.50 1x4dA2 ILE 57 HA 0.06 0.10 1.09 -0.75 4.18 4.67 1x4dA2 ILE 57 HB -0.04 0.06 0.10 -0.04 1.89 1.97 1x4dA2 ILE 57 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 1x4dA2 ILE 57 HG13 -0.05 -0.07 -0.37 -0.04 1.21 0.68 1x4dA2 ILE 57 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1x4dA2 ILE 57 HD13 -0.12 -0.01 -0.31 -0.04 0.88 0.41 1x4dA2 GLU 58 H 0.04 0.71 0.35 -0.55 8.60 9.16 1x4dA2 GLU 58 HA 0.02 0.26 0.89 -0.75 4.29 4.71 1x4dA2 GLU 58 HB2 0.02 -0.09 0.15 -0.04 2.09 2.14 1x4dA2 GLU 58 HB3 0.03 -0.01 0.27 -0.04 1.99 2.24 1x4dA2 GLU 58 HG2 0.02 0.12 0.03 -0.04 2.34 2.47 1x4dA2 GLU 58 HG3 0.03 0.02 0.17 -0.04 2.34 2.51 1x4dA2 MET 59 H 0.01 0.19 0.20 -0.55 8.47 8.32 1x4dA2 MET 59 HA 0.01 0.26 0.95 -0.75 4.52 4.99 1x4dA2 MET 59 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1x4dA2 MET 59 HB3 0.01 -0.03 0.18 -0.04 2.03 2.15 1x4dA2 MET 59 HG2 -0.00 0.04 -0.11 -0.04 2.63 2.51 1x4dA2 MET 59 HG3 0.00 -0.06 -0.03 -0.04 2.56 2.43 1x4dA2 MET 59 HE3 0.03 0.02 -0.26 -0.04 2.10 1.85 1x4dA2 ALA 60 H 0.01 0.36 0.22 -0.55 8.40 8.45 1x4dA2 ALA 60 HA 0.01 0.13 0.47 -0.75 4.34 4.20 1x4dA2 ALA 60 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1x4dA2 THR 61 H 0.01 0.05 -0.15 -0.55 8.28 7.65 1x4dA2 THR 61 HA 0.01 0.23 0.81 -0.75 4.39 4.68 1x4dA2 THR 61 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1x4dA2 THR 61 HG23 0.01 0.03 -0.26 -0.04 1.22 0.96 1x4dA2 THR 62 H 0.01 0.29 0.09 -0.55 8.28 8.12 1x4dA2 THR 62 HA 0.01 0.00 0.33 -0.75 4.39 3.98 1x4dA2 THR 62 HB 0.01 0.25 0.06 -0.04 4.32 4.60 1x4dA2 THR 62 HG23 0.01 -0.03 0.02 -0.04 1.22 1.17 1x4dA2 GLU 63 H 0.02 0.02 -0.53 -0.55 8.60 7.56 1x4dA2 GLU 63 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1x4dA2 GLU 63 HB2 0.02 -0.07 0.04 -0.04 2.09 2.03 1x4dA2 GLU 63 HB3 0.03 0.10 -0.02 -0.04 1.99 2.05 1x4dA2 GLU 63 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1x4dA2 GLU 63 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1x4dA2 ASP 64 H 0.02 0.32 -0.15 -0.55 8.40 8.04 1x4dA2 ASP 64 HA 0.07 0.26 0.53 -0.75 4.63 4.74 1x4dA2 ASP 64 HB2 0.03 -0.21 0.16 -0.04 2.71 2.65 1x4dA2 ASP 64 HB3 0.07 0.18 -0.19 -0.04 2.70 2.72 1x4dA2 ALA 65 H 0.01 0.13 0.01 -0.55 8.40 8.01 1x4dA2 ALA 65 HA -0.04 0.05 0.30 -0.75 4.34 3.90 1x4dA2 ALA 65 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1x4dA2 GLN 66 H 0.00 0.56 -0.23 -0.55 8.47 8.26 1x4dA2 GLN 66 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 1x4dA2 GLN 66 HB2 0.02 0.14 0.10 -0.04 2.15 2.36 1x4dA2 GLN 66 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1x4dA2 GLN 66 HG2 0.02 -0.03 0.05 -0.04 2.40 2.40 1x4dA2 GLN 66 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 1x4dA2 GLN 66 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1x4dA2 GLN 66 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 1x4dA2 ALA 67 H 0.01 0.43 -0.21 -0.55 8.40 8.09 1x4dA2 ALA 67 HA 0.04 -0.02 0.51 -0.75 4.34 4.12 1x4dA2 ALA 67 HB3 0.13 0.08 0.20 -0.04 1.41 1.78 1x4dA2 ALA 68 H -0.16 0.70 0.03 -0.55 8.40 8.43 1x4dA2 ALA 68 HA -1.80 0.05 0.35 -0.75 4.34 2.18 1x4dA2 ALA 68 HB3 -0.42 0.01 0.05 -0.04 1.41 1.00 1x4dA2 VAL 69 H -0.12 0.39 -0.58 -0.55 8.24 7.39 1x4dA2 VAL 69 HA -0.03 0.04 0.44 -0.75 4.13 3.83 1x4dA2 VAL 69 HB 0.00 0.26 0.13 -0.04 2.12 2.47 1x4dA2 VAL 69 HG13 0.09 -0.01 -0.06 -0.04 0.97 0.94 1x4dA2 VAL 69 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 1x4dA2 ASP 70 H 0.00 0.47 -0.02 -0.55 8.40 8.30 1x4dA2 ASP 70 HA 0.06 -0.01 0.49 -0.75 4.63 4.41 1x4dA2 ASP 70 HB2 0.05 0.08 0.27 -0.04 2.71 3.07 1x4dA2 ASP 70 HB3 0.10 0.02 0.05 -0.04 2.70 2.83 1x4dA2 TYR 71 H 0.08 0.35 -0.75 -0.55 8.29 7.42 1x4dA2 TYR 71 HA 0.08 0.04 0.61 -0.75 4.56 4.53 1x4dA2 TYR 71 HB2 0.22 -0.04 0.02 -0.04 3.06 3.22 1x4dA2 TYR 71 HB3 -0.12 0.28 0.09 -0.04 2.98 3.18 1x4dA2 TYR 71 HD2 0.14 0.01 -0.02 -0.04 7.15 7.24 1x4dA2 TYR 71 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.83 1x4dA2 TYR 72 H 0.13 0.43 -0.19 -0.55 8.29 8.11 1x4dA2 TYR 72 HA -0.17 0.35 0.84 -0.75 4.56 4.82 1x4dA2 TYR 72 HB2 -0.08 -0.06 0.14 -0.04 3.06 3.02 1x4dA2 TYR 72 HB3 -0.05 0.15 0.26 -0.04 2.98 3.30 1x4dA2 TYR 72 HD2 -0.03 0.01 0.09 -0.04 7.15 7.19 1x4dA2 TYR 72 HE2 0.02 0.02 0.11 -0.04 6.85 6.96 1x4dA2 THR 73 H -0.00 0.17 -0.08 -0.55 8.28 7.82 1x4dA2 THR 73 HA -0.38 0.08 0.54 -0.75 4.39 3.87 1x4dA2 THR 73 HB 0.02 -0.02 0.11 -0.04 4.32 4.40 1x4dA2 THR 73 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 1x4dA2 THR 74 H -0.08 0.18 -0.17 -0.55 8.28 7.67 1x4dA2 THR 74 HA -0.07 0.10 0.66 -0.75 4.39 4.33 1x4dA2 THR 74 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1x4dA2 THR 74 HG23 0.01 0.04 0.03 -0.04 1.22 1.25 1x4dA2 THR 75 H -0.23 0.16 -0.22 -0.55 8.28 7.45 1x4dA2 THR 75 HA -0.16 0.17 0.91 -0.75 4.39 4.55 1x4dA2 THR 75 HB -0.86 0.15 0.11 -0.04 4.32 3.68 1x4dA2 THR 75 HG23 -0.21 0.00 -0.09 -0.04 1.22 0.88 1x4dA2 PRO 76 HA -0.12 0.10 0.47 -0.51 4.44 4.38 1x4dA2 PRO 76 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.13 1x4dA2 PRO 76 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 1x4dA2 PRO 76 HG2 -0.05 -0.02 0.14 -0.04 2.03 2.06 1x4dA2 PRO 76 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 1x4dA2 PRO 76 HD2 -0.11 0.06 0.22 -0.04 3.68 3.81 1x4dA2 PRO 76 HD3 -0.11 0.19 0.15 -0.04 3.65 3.84 1x4dA2 ALA 77 H 0.05 0.20 0.23 -0.55 8.40 8.33 1x4dA2 ALA 77 HA 0.03 0.13 0.60 -0.75 4.34 4.34 1x4dA2 ALA 77 HB3 0.09 0.01 0.09 -0.04 1.41 1.55 1x4dA2 LEU 78 H 0.04 0.31 0.08 -0.55 8.37 8.26 1x4dA2 LEU 78 HA 0.05 0.17 0.46 -0.75 4.35 4.28 1x4dA2 LEU 78 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 1x4dA2 LEU 78 HB3 0.05 -0.04 -0.41 -0.04 1.64 1.19 1x4dA2 LEU 78 HG 0.02 0.09 -0.21 -0.04 1.64 1.50 1x4dA2 LEU 78 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1x4dA2 LEU 78 HD23 0.03 -0.03 -0.38 -0.04 0.89 0.47 1x4dA2 VAL 79 H 0.07 0.68 0.25 -0.55 8.24 8.69 1x4dA2 VAL 79 HA 0.02 0.11 0.77 -0.75 4.13 4.28 1x4dA2 VAL 79 HB 0.12 0.08 0.09 -0.04 2.12 2.37 1x4dA2 VAL 79 HG13 0.10 -0.03 -0.18 -0.04 0.97 0.82 1x4dA2 VAL 79 HG23 0.01 0.01 -0.18 -0.04 0.95 0.76 1x4dA2 PHE 80 H -0.04 0.24 0.14 -0.55 8.34 8.13 1x4dA2 PHE 80 HA 0.05 0.03 0.31 -0.75 4.62 4.25 1x4dA2 PHE 80 HB2 0.05 0.11 -0.47 -0.04 3.15 2.81 1x4dA2 PHE 80 HB3 0.03 0.02 0.13 -0.04 3.06 3.21 1x4dA2 PHE 80 HD2 0.06 0.04 -0.11 -0.04 7.28 7.23 1x4dA2 PHE 80 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.23 1x4dA2 PHE 80 HZ 0.05 -0.17 -0.25 -0.04 7.32 6.91 1x4dA2 GLY 81 H 0.12 0.08 -1.10 -0.55 8.43 6.98 1x4dA2 GLY 81 HA2 0.07 0.00 0.17 -0.51 4.01 3.74 1x4dA2 GLY 81 HA3 0.09 0.20 0.80 -0.51 4.01 4.59 1x4dA2 LYS 82 H 0.12 0.41 -0.25 -0.55 8.42 8.14 1x4dA2 LYS 82 HA 0.04 0.20 0.89 -0.75 4.32 4.70 1x4dA2 LYS 82 HB2 0.04 0.10 0.07 -0.04 1.87 2.04 1x4dA2 LYS 82 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.71 1x4dA2 LYS 82 HG2 0.11 0.18 0.15 -0.04 1.46 1.85 1x4dA2 LYS 82 HG3 0.06 0.04 0.01 -0.04 1.46 1.53 1x4dA2 LYS 82 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 1x4dA2 LYS 82 HD3 0.11 -0.04 -0.17 -0.04 1.68 1.54 1x4dA2 LYS 82 HE2 0.21 -0.02 -0.01 -0.04 2.99 3.13 1x4dA2 LYS 82 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.99 1x4dA2 PRO 83 HA 0.04 0.12 0.43 -0.51 4.44 4.53 1x4dA2 PRO 83 HB2 0.04 0.07 -0.01 -0.04 2.28 2.34 1x4dA2 PRO 83 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 1x4dA2 PRO 83 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 1x4dA2 PRO 83 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1x4dA2 PRO 83 HD2 0.03 0.07 0.25 -0.04 3.68 3.98 1x4dA2 PRO 83 HD3 0.03 0.16 0.20 -0.04 3.65 4.00 1x4dA2 VAL 84 H 0.05 0.41 0.33 -0.55 8.24 8.49 1x4dA2 VAL 84 HA 0.01 0.16 0.87 -0.75 4.13 4.42 1x4dA2 VAL 84 HB 0.01 0.18 0.23 -0.04 2.12 2.49 1x4dA2 VAL 84 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 1x4dA2 VAL 84 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1x4dA2 ARG 85 H -0.12 0.46 0.25 -0.55 8.46 8.49 1x4dA2 ARG 85 HA -0.39 0.22 1.01 -0.75 4.34 4.42 1x4dA2 ARG 85 HB2 -0.23 -0.08 0.05 -0.04 1.90 1.60 1x4dA2 ARG 85 HB3 -0.60 -0.01 -0.06 -0.04 1.80 1.09 1x4dA2 ARG 85 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 1x4dA2 ARG 85 HG3 -0.03 0.07 -0.21 -0.04 1.67 1.46 1x4dA2 ARG 85 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 1x4dA2 ARG 85 HD3 -0.04 -0.07 -0.07 -0.04 3.22 3.00 1x4dA2 VAL 86 H -1.33 0.23 0.18 -0.55 8.24 6.77 1x4dA2 VAL 86 HA -0.48 0.31 1.07 -0.75 4.13 4.27 1x4dA2 VAL 86 HB -0.52 0.00 0.17 -0.04 2.12 1.73 1x4dA2 VAL 86 HG13 -0.17 0.01 -0.14 -0.04 0.97 0.63 1x4dA2 VAL 86 HG23 -0.21 0.05 -0.19 -0.04 0.95 0.55 1x4dA2 HIS 87 H -0.27 0.62 0.32 -0.55 8.41 8.53 1x4dA2 HIS 87 HA -0.07 0.21 0.92 -0.75 4.63 4.93 1x4dA2 HIS 87 HB2 0.02 -0.04 -0.01 -0.04 3.26 3.19 1x4dA2 HIS 87 HB3 0.01 -0.02 0.06 -0.04 3.20 3.20 1x4dA2 HIS 87 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.78 1x4dA2 HIS 87 HE1 -0.07 0.04 -0.04 -0.04 7.75 7.63 1x4dA2 LEU 88 H 0.11 0.18 0.12 -0.55 8.37 8.23 1x4dA2 LEU 88 HA 0.06 0.16 0.96 -0.75 4.35 4.77 1x4dA2 LEU 88 HB2 0.04 0.01 0.10 -0.04 1.64 1.74 1x4dA2 LEU 88 HB3 0.04 0.01 0.22 -0.04 1.64 1.87 1x4dA2 LEU 88 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 1x4dA2 LEU 88 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1x4dA2 LEU 88 HD23 -0.00 -0.02 -0.30 -0.04 0.89 0.53 1x4dA2 SER 89 H 0.12 0.29 0.23 -0.55 8.46 8.55 1x4dA2 SER 89 HA 0.08 0.06 0.43 -0.75 4.49 4.30 1x4dA2 SER 89 HB2 0.14 0.06 0.07 -0.04 3.95 4.18 1x4dA2 SER 89 HB3 0.03 0.00 -0.15 -0.04 3.93 3.77 1x4dA2 GLN 90 H 0.03 0.18 0.07 -0.55 8.47 8.21 1x4dA2 GLN 90 HA 0.02 0.17 0.87 -0.75 4.36 4.67 1x4dA2 GLN 90 HB2 0.01 0.03 0.24 -0.04 2.15 2.39 1x4dA2 GLN 90 HB3 0.01 -0.05 0.09 -0.04 2.02 2.04 1x4dA2 GLN 90 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1x4dA2 GLN 90 HG3 0.03 0.04 -0.21 -0.04 2.39 2.20 1x4dA2 GLN 90 HE21 0.02 0.06 0.01 -0.04 6.97 7.01 1x4dA2 GLN 90 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1x4dA2 LYS 91 H 0.02 0.16 -0.22 -0.55 8.42 7.83 1x4dA2 LYS 91 HA 0.06 -0.10 0.27 -0.75 4.32 3.81 1x4dA2 LYS 91 HB2 0.01 0.09 -0.51 -0.04 1.87 1.42 1x4dA2 LYS 91 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.77 1x4dA2 LYS 91 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1x4dA2 LYS 91 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 1x4dA2 LYS 91 HD2 0.06 -0.34 0.15 -0.04 1.69 1.53 1x4dA2 LYS 91 HD3 0.03 0.05 0.06 -0.04 1.68 1.78 1x4dA2 LYS 91 HE2 -0.03 0.14 -0.05 -0.04 2.99 3.01 1x4dA2 LYS 91 HE3 -0.06 -0.25 0.05 -0.04 2.99 2.68 1x4dA2 TYR 92 H 0.18 -0.22 0.11 -0.55 8.29 7.82 1x4dA2 TYR 92 HA -0.14 0.29 0.76 -0.75 4.56 4.72 1x4dA2 TYR 92 HB2 -0.35 0.07 -0.04 -0.04 3.06 2.70 1x4dA2 TYR 92 HB3 -0.36 -0.05 -0.31 -0.04 2.98 2.22 1x4dA2 TYR 92 HD2 -0.25 -0.09 -0.11 -0.04 7.15 6.66 1x4dA2 TYR 92 HE2 -0.10 -0.06 -0.49 -0.04 6.85 6.16 1x4dA2 LYS 93 H -0.30 -0.33 0.14 -0.55 8.42 7.37 1x4dA2 LYS 93 HA -0.30 0.06 0.25 -0.75 4.32 3.58 1x4dA2 LYS 93 HB2 -0.98 -0.04 -0.50 -0.04 1.87 0.31 1x4dA2 LYS 93 HB3 -0.56 0.05 0.19 -0.04 1.79 1.43 1x4dA2 LYS 93 HG2 -0.22 -0.05 0.11 -0.04 1.46 1.26 1x4dA2 LYS 93 HG3 -0.23 -0.04 0.19 -0.04 1.46 1.34 1x4dA2 LYS 93 HD2 -0.27 0.03 0.05 -0.04 1.69 1.47 1x4dA2 LYS 93 HD3 -0.17 -0.08 0.04 -0.04 1.68 1.42 1x4dA2 LYS 93 HE2 -0.11 -0.07 0.04 -0.04 2.99 2.81 1x4dA2 LYS 93 HE3 -0.12 0.10 0.08 -0.04 2.99 3.01 1x4dA2 ARG 94 H -0.10 -0.22 0.12 -0.55 8.46 7.71 1x4dA2 ARG 94 HA 0.06 -0.08 0.40 -0.75 4.34 3.97 1x4dA2 ARG 94 HB2 -0.07 -0.06 -0.33 -0.04 1.90 1.40 1x4dA2 ARG 94 HB3 -0.04 0.16 0.09 -0.04 1.80 1.97 1x4dA2 ARG 94 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1x4dA2 ARG 94 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1x4dA2 ARG 94 HD2 -0.01 0.04 -0.11 -0.04 3.22 3.09 1x4dA2 ARG 94 HD3 0.01 0.10 -0.14 -0.04 3.22 3.15 1x4dA2 ILE 95 H 0.16 0.05 0.08 -0.55 8.25 7.99 1x4dA2 ILE 95 HA 0.28 0.12 0.53 -0.75 4.18 4.35 1x4dA2 ILE 95 HB 0.07 0.01 0.04 -0.04 1.89 1.97 1x4dA2 ILE 95 HG12 -0.20 0.03 -0.17 -0.04 1.49 1.11 1x4dA2 ILE 95 HG13 0.11 -0.15 -0.07 -0.04 1.21 1.07 1x4dA2 ILE 95 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.53 1x4dA2 ILE 95 HD13 -0.06 0.06 -0.13 -0.04 0.88 0.71 1x4dA2 LYS 96 H 0.09 0.19 0.05 -0.55 8.42 8.20 1x4dA2 LYS 96 HA 0.03 -0.02 0.39 -0.75 4.32 3.97 1x4dA2 LYS 96 HB2 0.03 0.13 -0.48 -0.04 1.87 1.51 1x4dA2 LYS 96 HB3 0.02 0.03 -0.14 -0.04 1.79 1.66 1x4dA2 LYS 96 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 1x4dA2 LYS 96 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 1x4dA2 LYS 96 HD2 0.02 0.03 0.06 -0.04 1.69 1.77 1x4dA2 LYS 96 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.57 1x4dA2 LYS 96 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1x4dA2 LYS 96 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1x4dA2 SER 97 H 0.02 0.13 0.10 -0.55 8.46 8.17 1x4dA2 SER 97 HA 0.01 0.04 0.57 -0.75 4.49 4.35 1x4dA2 SER 97 HB2 0.01 -0.02 0.22 -0.04 3.95 4.12 1x4dA2 SER 97 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1x4dA2 GLY 98 H 0.01 0.25 0.26 -0.55 8.43 8.41 1x4dA2 GLY 98 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 1x4dA2 GLY 98 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1x4dA2 PRO 99 HA 0.00 0.02 0.49 -0.51 4.44 4.44 1x4dA2 PRO 99 HB2 0.00 0.12 -0.00 -0.04 2.28 2.36 1x4dA2 PRO 99 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 1x4dA2 PRO 99 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1x4dA2 PRO 99 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1x4dA2 PRO 99 HD2 0.00 0.12 0.22 -0.04 3.68 3.99 1x4dA2 PRO 99 HD3 0.01 0.09 0.16 -0.04 3.65 3.87 1x4dA2 SER 100 H -0.00 0.06 0.20 -0.55 8.46 8.17 1x4dA2 SER 100 HA -0.01 0.19 0.75 -0.75 4.49 4.67 1x4dA2 SER 100 HB2 -0.01 -0.04 0.14 -0.04 3.95 3.99 1x4dA2 SER 100 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 1x4dA2 SER 101 H -0.01 0.26 0.19 -0.55 8.46 8.36 1x4dA2 SER 101 HA -0.01 0.12 0.74 -0.75 4.49 4.59 1x4dA2 SER 101 HB2 -0.01 0.07 -0.26 -0.04 3.95 3.72 1x4dA2 SER 101 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 1x4dA2 GLY 102 H -0.01 0.12 0.05 -0.55 8.43 8.04 1x4dA2 GLY 102 HA2 -0.01 0.09 0.18 -0.51 4.01 3.76 1x4dA2 GLY 102 HA3 -0.01 0.15 0.31 -0.51 4.01 3.95