============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 10 1.000 -5.332 13.069 -10.370 -99.200 -91.000 TRP 19 1.040 3.077 8.356 -14.919 -99.200 -91.000 TRP6 19 1.020 3.789 8.945 -12.761 -99.200 -91.000 HIS 20 0.900 10.335 4.203 -17.049 -99.200 -91.000 PHE 38 1.000 -5.258 -7.541 -16.045 -99.200 -91.000 PHE 41 1.000 7.975 -5.936 -17.515 -99.200 -91.000 HIS 46 0.900 -1.737 10.626 -25.471 -99.200 -91.000 PHE 56 1.000 -0.785 -0.999 -18.904 -99.200 -91.000 HIS 57 0.900 7.529 -1.118 -21.584 -99.200 -91.000 TYR 80 0.840 -9.516 7.949 -14.039 -99.200 -91.000 TYR 84 0.840 -5.594 -6.508 -21.090 -99.200 -91.000 PHE 87 1.000 -17.120 -2.702 -16.069 -99.200 -91.000 PHE 90 1.000 -7.280 3.009 -13.890 -99.200 -91.000 TYR 97 0.840 0.177 15.892 -8.999 -99.200 -91.000 PHE 100 1.000 3.868 8.039 -4.008 -99.200 -91.000 HIS 104 0.900 -6.694 -1.680 -4.572 -99.200 -91.000 PHE 114 1.000 -7.351 -9.822 -11.607 -99.200 -91.000 TYR 120 0.840 1.679 1.288 -12.821 -99.200 -91.000 PHE 134 1.000 3.607 -2.770 -2.724 -99.200 -91.000 HIS 141 0.900 -6.667 -1.956 -0.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1df3A5 GLU 1 HA -0.02 -0.03 0.21 -0.75 4.29 3.69 1df3A5 GLU 1 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1df3A5 GLU 1 HB3 -0.22 -0.05 0.01 -0.04 1.99 1.69 1df3A5 GLU 1 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 1df3A5 GLU 1 HG3 0.16 -0.02 -0.05 -0.04 2.34 2.39 1df3A5 GLU 2 H -0.35 0.22 0.07 -0.55 8.60 8.00 1df3A5 GLU 2 HA -0.24 -0.17 0.10 -0.75 4.29 3.22 1df3A5 GLU 2 HB2 0.01 0.20 0.37 -0.04 2.09 2.64 1df3A5 GLU 2 HB3 0.03 -0.06 0.05 -0.04 1.99 1.96 1df3A5 GLU 2 HG2 -0.02 -0.13 -0.13 -0.04 2.34 2.02 1df3A5 GLU 2 HG3 -0.00 0.04 -0.35 -0.04 2.34 1.99 1df3A5 ALA 3 H -0.14 0.32 0.24 -0.55 8.40 8.28 1df3A5 ALA 3 HA 0.06 0.20 0.69 -0.75 4.34 4.54 1df3A5 ALA 3 HB3 0.31 0.04 0.03 -0.04 1.41 1.75 1df3A5 SER 4 H 0.03 0.20 0.14 -0.55 8.46 8.28 1df3A5 SER 4 HA -0.08 0.29 0.82 -0.75 4.49 4.76 1df3A5 SER 4 HB2 0.02 -0.04 0.15 -0.04 3.95 4.03 1df3A5 SER 4 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 1df3A5 SER 5 H -0.24 0.58 0.22 -0.55 8.46 8.48 1df3A5 SER 5 HA -0.15 0.08 0.48 -0.75 4.49 4.15 1df3A5 SER 5 HB2 0.09 0.01 0.03 -0.04 3.95 4.04 1df3A5 SER 5 HB3 -0.73 0.02 0.08 -0.04 3.93 3.25 1df3A5 THR 6 H -0.03 -0.02 0.00 -0.55 8.28 7.68 1df3A5 THR 6 HA -0.04 0.16 0.45 -0.75 4.39 4.21 1df3A5 THR 6 HB -0.02 0.05 0.14 -0.04 4.32 4.44 1df3A5 THR 6 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1df3A5 GLY 7 H 0.01 0.12 -0.62 -0.55 8.43 7.40 1df3A5 GLY 7 HA2 0.02 0.09 0.72 -0.51 4.01 4.32 1df3A5 GLY 7 HA3 0.03 -0.03 0.23 -0.51 4.01 3.73 1df3A5 ARG 8 H 0.03 0.11 0.07 -0.55 8.46 8.11 1df3A5 ARG 8 HA 0.06 0.18 0.71 -0.75 4.34 4.53 1df3A5 ARG 8 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1df3A5 ARG 8 HB3 0.02 -0.02 0.22 -0.04 1.80 1.99 1df3A5 ARG 8 HG2 0.02 -0.01 0.06 -0.04 1.67 1.71 1df3A5 ARG 8 HG3 0.03 0.03 0.06 -0.04 1.67 1.74 1df3A5 ARG 8 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1df3A5 ARG 8 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1df3A5 ASN 9 H 0.11 0.54 -0.15 -0.55 8.53 8.49 1df3A5 ASN 9 HA 0.08 0.07 0.43 -0.75 4.76 4.59 1df3A5 ASN 9 HB2 0.08 -0.00 0.16 -0.04 2.88 3.08 1df3A5 ASN 9 HB3 0.06 0.11 -0.06 -0.04 2.79 2.86 1df3A5 ASN 9 HD21 0.05 -0.04 -0.33 -0.04 7.03 6.66 1df3A5 ASN 9 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.66 1df3A5 PHE 10 H 0.15 0.20 0.09 -0.55 8.34 8.22 1df3A5 PHE 10 HA 0.09 0.08 0.71 -0.75 4.62 4.74 1df3A5 PHE 10 HB2 0.08 0.15 -0.56 -0.04 3.15 2.78 1df3A5 PHE 10 HB3 0.05 0.13 -0.04 -0.04 3.06 3.16 1df3A5 PHE 10 HD2 0.17 0.06 -0.10 -0.04 7.28 7.37 1df3A5 PHE 10 HE2 0.18 -0.01 -0.12 -0.04 7.38 7.38 1df3A5 PHE 10 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.21 1df3A5 ASN 11 H -0.37 0.23 0.07 -0.55 8.53 7.90 1df3A5 ASN 11 HA -0.33 0.15 0.82 -0.75 4.76 4.65 1df3A5 ASN 11 HB2 -0.21 0.07 0.01 -0.04 2.88 2.71 1df3A5 ASN 11 HB3 -0.39 0.02 0.12 -0.04 2.79 2.50 1df3A5 ASN 11 HD21 -0.12 0.02 0.01 -0.04 7.03 6.89 1df3A5 ASN 11 HD22 -0.13 0.07 0.03 -0.04 7.74 7.66 1df3A5 VAL 12 H -0.42 0.26 0.04 -0.55 8.24 7.57 1df3A5 VAL 12 HA -0.50 0.09 0.40 -0.75 4.13 3.37 1df3A5 VAL 12 HB -0.05 0.05 -0.12 -0.04 2.12 1.95 1df3A5 VAL 12 HG13 0.17 0.03 -0.07 -0.04 0.97 1.06 1df3A5 VAL 12 HG23 -0.08 0.03 0.00 -0.04 0.95 0.87 1df3A5 GLU 13 H -0.20 0.09 -0.14 -0.55 8.60 7.80 1df3A5 GLU 13 HA -0.10 0.11 0.31 -0.75 4.29 3.85 1df3A5 GLU 13 HB2 -0.13 -0.01 0.00 -0.04 2.09 1.92 1df3A5 GLU 13 HB3 -0.09 0.07 0.05 -0.04 1.99 1.97 1df3A5 GLU 13 HG2 -0.09 0.06 -0.04 -0.04 2.34 2.23 1df3A5 GLU 13 HG3 -0.10 -0.06 0.01 -0.04 2.34 2.15 1df3A5 LYS 14 H -0.27 0.09 -0.49 -0.55 8.42 7.19 1df3A5 LYS 14 HA -0.11 0.12 0.57 -0.75 4.32 4.14 1df3A5 LYS 14 HB2 -0.68 0.14 0.06 -0.04 1.87 1.35 1df3A5 LYS 14 HB3 -0.50 0.05 0.03 -0.04 1.79 1.33 1df3A5 LYS 14 HG2 -0.22 0.04 0.03 -0.04 1.46 1.27 1df3A5 LYS 14 HG3 -0.31 -0.11 -0.01 -0.04 1.46 0.99 1df3A5 LYS 14 HD2 -0.96 -0.02 0.03 -0.04 1.69 0.69 1df3A5 LYS 14 HD3 -0.53 0.07 0.02 -0.04 1.68 1.19 1df3A5 LYS 14 HE2 -0.13 0.02 -0.00 -0.04 2.99 2.84 1df3A5 LYS 14 HE3 -0.20 -0.06 -0.01 -0.04 2.99 2.68 1df3A5 ILE 15 H -0.02 0.32 -0.22 -0.55 8.25 7.79 1df3A5 ILE 15 HA 0.55 0.10 0.53 -0.75 4.18 4.61 1df3A5 ILE 15 HB 0.24 -0.03 0.09 -0.04 1.89 2.15 1df3A5 ILE 15 HG12 0.22 0.05 0.05 -0.04 1.49 1.77 1df3A5 ILE 15 HG13 0.10 0.06 -0.10 -0.04 1.21 1.23 1df3A5 ILE 15 HG23 0.45 -0.02 -0.07 -0.04 0.93 1.25 1df3A5 ILE 15 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 1df3A5 ASN 16 H 0.07 0.20 -0.85 -0.55 8.53 7.41 1df3A5 ASN 16 HA 0.07 0.20 0.70 -0.75 4.76 4.97 1df3A5 ASN 16 HB2 -0.04 -0.05 0.05 -0.04 2.88 2.79 1df3A5 ASN 16 HB3 -0.03 0.15 0.21 -0.04 2.79 3.08 1df3A5 ASN 16 HD21 -0.08 0.05 0.07 -0.04 7.03 7.02 1df3A5 ASN 16 HD22 -0.14 -0.04 0.03 -0.04 7.74 7.54 1df3A5 GLY 17 H 0.11 0.45 0.25 -0.55 8.43 8.69 1df3A5 GLY 17 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.70 1df3A5 GLY 17 HA3 -0.16 0.13 0.51 -0.51 4.01 3.98 1df3A5 GLU 18 H -0.22 0.11 0.11 -0.55 8.60 8.06 1df3A5 GLU 18 HA -0.13 0.15 0.63 -0.75 4.29 4.18 1df3A5 GLU 18 HB2 -0.17 -0.03 0.15 -0.04 2.09 2.00 1df3A5 GLU 18 HB3 -0.28 0.10 0.02 -0.04 1.99 1.79 1df3A5 GLU 18 HG2 -0.09 0.09 -0.01 -0.04 2.34 2.30 1df3A5 GLU 18 HG3 -0.08 -0.10 0.03 -0.04 2.34 2.14 1df3A5 TRP 19 H -0.04 0.35 0.01 -0.55 7.97 7.74 1df3A5 TRP 19 HA -0.00 0.23 0.56 -0.75 4.62 4.66 1df3A5 TRP 19 HB2 -0.16 -0.09 -0.11 -0.04 3.23 2.82 1df3A5 TRP 19 HB3 -0.05 -0.06 -0.21 -0.04 3.23 2.86 1df3A5 TRP 19 HD1 -0.10 -0.09 -0.08 -0.04 7.22 6.91 1df3A5 TRP 19 HE1 -0.01 0.19 -0.21 -0.04 10.20 10.13 1df3A5 TRP 19 HE3 0.10 0.01 -0.54 -0.04 7.59 7.12 1df3A5 TRP 19 HZ2 0.09 -0.02 -0.13 -0.04 7.44 7.34 1df3A5 TRP 19 HZ3 0.09 -0.04 -0.37 -0.04 7.13 6.77 1df3A5 TRP 19 HH2 0.03 -0.26 -0.20 -0.04 7.19 6.71 1df3A5 HIS 20 H 0.32 0.68 0.15 -0.55 8.41 9.02 1df3A5 HIS 20 HA 0.24 0.37 0.75 -0.75 4.63 5.24 1df3A5 HIS 20 HB2 0.16 0.08 -0.04 -0.04 3.26 3.42 1df3A5 HIS 20 HB3 0.17 -0.00 -0.01 -0.04 3.20 3.31 1df3A5 HIS 20 HD2 0.20 -0.02 -0.01 -0.04 6.97 7.09 1df3A5 HIS 20 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1df3A5 THR 21 H 0.32 0.57 0.28 -0.55 8.28 8.90 1df3A5 THR 21 HA 0.06 0.02 0.42 -0.75 4.39 4.14 1df3A5 THR 21 HB 0.07 -0.05 0.15 -0.04 4.32 4.44 1df3A5 THR 21 HG23 -0.22 -0.03 -0.18 -0.04 1.22 0.74 1df3A5 ILE 22 H -0.07 0.46 0.43 -0.55 8.25 8.52 1df3A5 ILE 22 HA 0.01 0.16 0.62 -0.75 4.18 4.22 1df3A5 ILE 22 HB -0.10 -0.08 -0.03 -0.04 1.89 1.64 1df3A5 ILE 22 HG12 0.10 0.03 -0.14 -0.04 1.49 1.44 1df3A5 ILE 22 HG13 0.09 -0.13 -0.28 -0.04 1.21 0.85 1df3A5 ILE 22 HG23 -0.02 -0.05 -0.05 -0.04 0.93 0.77 1df3A5 ILE 22 HD13 0.14 0.01 -0.26 -0.04 0.88 0.72 1df3A5 ILE 23 H -0.28 0.39 0.20 -0.55 8.25 8.01 1df3A5 ILE 23 HA -0.19 0.06 0.86 -0.75 4.18 4.15 1df3A5 ILE 23 HB -0.74 -0.08 0.08 -0.04 1.89 1.11 1df3A5 ILE 23 HG12 -0.12 0.06 -0.05 -0.04 1.49 1.34 1df3A5 ILE 23 HG13 -0.18 -0.09 -0.50 -0.04 1.21 0.41 1df3A5 ILE 23 HG23 -0.27 0.03 -0.28 -0.04 0.93 0.37 1df3A5 ILE 23 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.66 1df3A5 LEU 24 H -0.18 0.39 0.21 -0.55 8.37 8.24 1df3A5 LEU 24 HA -0.21 0.12 0.91 -0.75 4.35 4.42 1df3A5 LEU 24 HB2 -0.20 -0.03 0.01 -0.04 1.64 1.38 1df3A5 LEU 24 HB3 -0.15 0.04 0.19 -0.04 1.64 1.68 1df3A5 LEU 24 HG -0.07 -0.02 -0.04 -0.04 1.64 1.48 1df3A5 LEU 24 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.76 1df3A5 LEU 24 HD23 -0.12 0.05 0.04 -0.04 0.89 0.81 1df3A5 ALA 25 H -0.08 0.47 0.15 -0.55 8.40 8.40 1df3A5 ALA 25 HA 0.01 0.20 0.81 -0.75 4.34 4.60 1df3A5 ALA 25 HB3 0.19 0.02 -0.05 -0.04 1.41 1.53 1df3A5 SER 26 H -0.02 0.29 0.17 -0.55 8.46 8.36 1df3A5 SER 26 HA 0.00 0.20 0.94 -0.75 4.49 4.87 1df3A5 SER 26 HB2 -0.09 0.10 -0.06 -0.04 3.95 3.86 1df3A5 SER 26 HB3 -0.11 -0.07 0.09 -0.04 3.93 3.79 1df3A5 ASP 27 H 0.03 0.56 0.33 -0.55 8.40 8.78 1df3A5 ASP 27 HA 0.02 0.08 0.60 -0.75 4.63 4.58 1df3A5 ASP 27 HB2 0.07 0.02 0.13 -0.04 2.71 2.88 1df3A5 ASP 27 HB3 0.08 -0.11 0.25 -0.04 2.70 2.87 1df3A5 LYS 28 H -0.06 0.07 -0.08 -0.55 8.42 7.80 1df3A5 LYS 28 HA -0.07 0.17 0.58 -0.75 4.32 4.24 1df3A5 LYS 28 HB2 -0.54 0.00 0.05 -0.04 1.87 1.34 1df3A5 LYS 28 HB3 -0.46 -0.14 -0.10 -0.04 1.79 1.06 1df3A5 LYS 28 HG2 -0.07 0.08 -0.02 -0.04 1.46 1.41 1df3A5 LYS 28 HG3 -0.49 0.03 -0.07 -0.04 1.46 0.89 1df3A5 LYS 28 HD2 -0.20 -0.12 -0.04 -0.04 1.69 1.29 1df3A5 LYS 28 HD3 -0.10 0.04 0.11 -0.04 1.68 1.69 1df3A5 LYS 28 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1df3A5 LYS 28 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 1df3A5 ARG 29 H -0.12 0.05 -0.39 -0.55 8.46 7.45 1df3A5 ARG 29 HA -0.06 0.10 0.38 -0.75 4.34 4.00 1df3A5 ARG 29 HB2 -0.05 0.13 0.23 -0.04 1.90 2.17 1df3A5 ARG 29 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 1df3A5 ARG 29 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1df3A5 ARG 29 HG3 -0.03 0.14 -0.38 -0.04 1.67 1.36 1df3A5 ARG 29 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1df3A5 ARG 29 HD3 -0.02 0.07 -0.02 -0.04 3.22 3.20 1df3A5 GLU 30 H -0.11 0.43 -0.21 -0.55 8.60 8.17 1df3A5 GLU 30 HA -0.06 0.09 0.41 -0.75 4.29 3.97 1df3A5 GLU 30 HB2 -0.05 0.04 0.03 -0.04 2.09 2.07 1df3A5 GLU 30 HB3 -0.05 0.03 0.08 -0.04 1.99 2.00 1df3A5 GLU 30 HG2 -0.10 0.07 0.02 -0.04 2.34 2.29 1df3A5 GLU 30 HG3 -0.11 -0.00 -0.13 -0.04 2.34 2.05 1df3A5 LYS 31 H -0.22 -0.00 -0.31 -0.55 8.42 7.33 1df3A5 LYS 31 HA -0.09 0.31 0.42 -0.75 4.32 4.21 1df3A5 LYS 31 HB2 -0.43 -0.09 -0.03 -0.04 1.87 1.28 1df3A5 LYS 31 HB3 -0.23 0.04 -0.00 -0.04 1.79 1.55 1df3A5 LYS 31 HG2 -0.61 -0.11 -0.05 -0.04 1.46 0.65 1df3A5 LYS 31 HG3 -1.72 0.00 -0.05 -0.04 1.46 -0.35 1df3A5 LYS 31 HD2 -0.18 0.02 -0.06 -0.04 1.69 1.43 1df3A5 LYS 31 HD3 -0.34 -0.01 -0.05 -0.04 1.68 1.25 1df3A5 LYS 31 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1df3A5 LYS 31 HE3 0.13 0.07 0.09 -0.04 2.99 3.25 1df3A5 ILE 32 H -0.11 0.01 -0.28 -0.55 8.25 7.32 1df3A5 ILE 32 HA -0.05 0.20 0.37 -0.75 4.18 3.95 1df3A5 ILE 32 HB -0.07 0.05 0.09 -0.04 1.89 1.92 1df3A5 ILE 32 HG12 -0.08 -0.19 0.05 -0.04 1.49 1.23 1df3A5 ILE 32 HG13 -0.06 0.14 0.01 -0.04 1.21 1.26 1df3A5 ILE 32 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.69 1df3A5 ILE 32 HD13 -0.04 -0.01 0.21 -0.04 0.88 1.00 1df3A5 GLU 33 H -0.05 0.12 -0.35 -0.55 8.60 7.77 1df3A5 GLU 33 HA -0.02 0.06 0.43 -0.75 4.29 4.01 1df3A5 GLU 33 HB2 -0.03 0.14 0.04 -0.04 2.09 2.20 1df3A5 GLU 33 HB3 -0.01 -0.12 0.12 -0.04 1.99 1.94 1df3A5 GLU 33 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1df3A5 GLU 33 HG3 -0.04 0.16 0.05 -0.04 2.34 2.47 1df3A5 ASP 34 H 0.00 0.09 0.09 -0.55 8.40 8.03 1df3A5 ASP 34 HA 0.03 -0.01 0.27 -0.75 4.63 4.17 1df3A5 ASP 34 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1df3A5 ASP 34 HB3 0.01 0.02 0.16 -0.04 2.70 2.84 1df3A5 ASN 35 H 0.03 0.12 0.20 -0.55 8.53 8.34 1df3A5 ASN 35 HA 0.03 -0.00 0.36 -0.75 4.76 4.39 1df3A5 ASN 35 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 1df3A5 ASN 35 HB3 0.02 0.12 0.13 -0.04 2.79 3.01 1df3A5 ASN 35 HD21 0.02 0.04 0.12 -0.04 7.03 7.17 1df3A5 ASN 35 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 1df3A5 GLY 36 H 0.01 0.41 -0.17 -0.55 8.43 8.13 1df3A5 GLY 36 HA2 0.00 0.12 0.50 -0.51 4.01 4.12 1df3A5 GLY 36 HA3 -0.01 0.20 0.23 -0.51 4.01 3.93 1df3A5 ASN 37 H 0.02 0.15 -0.36 -0.55 8.53 7.80 1df3A5 ASN 37 HA 0.01 0.01 0.32 -0.75 4.76 4.34 1df3A5 ASN 37 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 1df3A5 ASN 37 HB3 0.15 0.12 0.20 -0.04 2.79 3.22 1df3A5 ASN 37 HD21 -1.02 -0.04 -0.17 -0.04 7.03 5.76 1df3A5 ASN 37 HD22 -0.11 0.05 -0.15 -0.04 7.74 7.48 1df3A5 PHE 38 H 0.22 0.61 -0.26 -0.55 8.34 8.35 1df3A5 PHE 38 HA -0.03 0.11 0.56 -0.75 4.62 4.51 1df3A5 PHE 38 HB2 -0.03 -0.03 -0.05 -0.04 3.15 3.00 1df3A5 PHE 38 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 1df3A5 PHE 38 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.23 1df3A5 PHE 38 HE2 0.09 0.03 -0.03 -0.04 7.38 7.42 1df3A5 PHE 38 HZ 0.12 0.19 -0.01 -0.04 7.32 7.58 1df3A5 ARG 39 H -0.02 0.13 -0.69 -0.55 8.46 7.34 1df3A5 ARG 39 HA -0.16 0.17 0.76 -0.75 4.34 4.36 1df3A5 ARG 39 HB2 -0.04 0.21 -0.05 -0.04 1.90 1.98 1df3A5 ARG 39 HB3 -0.02 -0.15 0.15 -0.04 1.80 1.74 1df3A5 ARG 39 HG2 -0.24 -0.08 -0.03 -0.04 1.67 1.28 1df3A5 ARG 39 HG3 -0.17 0.18 0.07 -0.04 1.67 1.72 1df3A5 ARG 39 HD2 0.01 0.12 -0.25 -0.04 3.22 3.05 1df3A5 ARG 39 HD3 0.08 -0.12 0.05 -0.04 3.22 3.19 1df3A5 LEU 40 H -0.21 0.29 -0.23 -0.55 8.37 7.67 1df3A5 LEU 40 HA -0.10 0.14 0.73 -0.75 4.35 4.37 1df3A5 LEU 40 HB2 -0.55 0.04 0.00 -0.04 1.64 1.09 1df3A5 LEU 40 HB3 -0.68 -0.10 -0.05 -0.04 1.64 0.77 1df3A5 LEU 40 HG -0.30 -0.06 -0.33 -0.04 1.64 0.91 1df3A5 LEU 40 HD13 -1.00 0.02 -0.06 -0.04 0.93 -0.15 1df3A5 LEU 40 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 1df3A5 PHE 41 H 0.13 0.47 0.25 -0.55 8.34 8.63 1df3A5 PHE 41 HA 0.00 0.10 0.39 -0.75 4.62 4.35 1df3A5 PHE 41 HB2 -0.59 0.13 0.20 -0.04 3.15 2.85 1df3A5 PHE 41 HB3 -0.16 -0.02 0.14 -0.04 3.06 2.97 1df3A5 PHE 41 HD2 0.02 0.07 0.10 -0.04 7.28 7.42 1df3A5 PHE 41 HE2 0.02 -0.01 0.07 -0.04 7.38 7.43 1df3A5 PHE 41 HZ 0.02 -0.06 0.05 -0.04 7.32 7.29 1df3A5 LEU 42 H 0.16 -0.13 -0.11 -0.55 8.37 7.74 1df3A5 LEU 42 HA 0.02 -0.14 0.36 -0.75 4.35 3.84 1df3A5 LEU 42 HB2 0.16 -0.05 -0.22 -0.04 1.64 1.49 1df3A5 LEU 42 HB3 0.18 0.14 -0.05 -0.04 1.64 1.87 1df3A5 LEU 42 HG -0.12 0.10 -0.32 -0.04 1.64 1.26 1df3A5 LEU 42 HD13 -0.84 -0.00 -0.30 -0.04 0.93 -0.25 1df3A5 LEU 42 HD23 -0.62 -0.03 -0.25 -0.04 0.89 -0.05 1df3A5 GLU 43 H 0.05 0.29 0.26 -0.55 8.60 8.66 1df3A5 GLU 43 HA 0.16 0.12 0.72 -0.75 4.29 4.54 1df3A5 GLU 43 HB2 0.32 -0.08 -0.08 -0.04 2.09 2.21 1df3A5 GLU 43 HB3 0.07 0.10 0.08 -0.04 1.99 2.20 1df3A5 GLU 43 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1df3A5 GLU 43 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.22 1df3A5 GLN 44 H -0.05 0.41 0.23 -0.55 8.47 8.51 1df3A5 GLN 44 HA 0.03 0.11 0.64 -0.75 4.36 4.39 1df3A5 GLN 44 HB2 0.02 0.10 -0.21 -0.04 2.15 2.02 1df3A5 GLN 44 HB3 -0.02 0.05 -0.28 -0.04 2.02 1.73 1df3A5 GLN 44 HG2 -0.02 -0.04 -0.11 -0.04 2.40 2.19 1df3A5 GLN 44 HG3 0.01 -0.05 -0.22 -0.04 2.39 2.09 1df3A5 GLN 44 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.78 1df3A5 GLN 44 HE22 0.00 0.00 -0.10 -0.04 7.69 7.56 1df3A5 ILE 45 H 0.21 0.60 0.20 -0.55 8.25 8.71 1df3A5 ILE 45 HA -0.09 0.05 0.79 -0.75 4.18 4.18 1df3A5 ILE 45 HB 0.18 0.23 0.19 -0.04 1.89 2.44 1df3A5 ILE 45 HG12 -0.34 -0.04 -0.10 -0.04 1.49 0.97 1df3A5 ILE 45 HG13 -0.16 -0.01 -0.14 -0.04 1.21 0.85 1df3A5 ILE 45 HG23 -0.08 -0.04 -0.21 -0.04 0.93 0.56 1df3A5 ILE 45 HD13 -0.65 0.00 -0.10 -0.04 0.88 0.08 1df3A5 HIS 46 H 0.04 0.50 0.09 -0.55 8.41 8.50 1df3A5 HIS 46 HA -0.01 0.10 0.69 -0.75 4.63 4.66 1df3A5 HIS 46 HB2 -0.03 0.01 0.01 -0.04 3.26 3.20 1df3A5 HIS 46 HB3 -0.04 0.01 0.20 -0.04 3.20 3.34 1df3A5 HIS 46 HD2 -0.02 -0.08 -0.13 -0.04 6.97 6.71 1df3A5 HIS 46 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 1df3A5 VAL 47 H -0.19 0.22 0.06 -0.55 8.24 7.78 1df3A5 VAL 47 HA -0.07 0.13 0.53 -0.75 4.13 3.96 1df3A5 VAL 47 HB -0.10 -0.01 0.03 -0.04 2.12 2.00 1df3A5 VAL 47 HG13 -0.06 -0.03 -0.43 -0.04 0.97 0.41 1df3A5 VAL 47 HG23 -0.02 0.07 -0.30 -0.04 0.95 0.65 1df3A5 LEU 48 H -0.05 0.56 0.37 -0.55 8.37 8.69 1df3A5 LEU 48 HA -0.07 0.12 0.74 -0.75 4.35 4.39 1df3A5 LEU 48 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1df3A5 LEU 48 HB3 0.01 -0.08 0.09 -0.04 1.64 1.61 1df3A5 LEU 48 HG 0.10 0.05 -0.05 -0.04 1.64 1.70 1df3A5 LEU 48 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.90 1df3A5 LEU 48 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 1df3A5 GLU 49 H -0.02 0.15 0.10 -0.55 8.60 8.28 1df3A5 GLU 49 HA -0.02 0.08 0.23 -0.75 4.29 3.82 1df3A5 GLU 49 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1df3A5 GLU 49 HB3 -0.01 0.06 0.03 -0.04 1.99 2.02 1df3A5 GLU 49 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 1df3A5 GLU 49 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.35 1df3A5 LYS 50 H 0.01 0.01 -0.14 -0.55 8.42 7.74 1df3A5 LYS 50 HA 0.03 0.21 0.82 -0.75 4.32 4.62 1df3A5 LYS 50 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1df3A5 LYS 50 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1df3A5 LYS 50 HG2 0.02 -0.08 0.21 -0.04 1.46 1.57 1df3A5 LYS 50 HG3 0.01 0.06 0.15 -0.04 1.46 1.63 1df3A5 LYS 50 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 1df3A5 LYS 50 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1df3A5 LYS 50 HE2 0.00 0.18 0.11 -0.04 2.99 3.24 1df3A5 LYS 50 HE3 -0.00 0.02 0.08 -0.04 2.99 3.04 1df3A5 SER 51 H 0.03 0.22 -0.27 -0.55 8.46 7.89 1df3A5 SER 51 HA 0.09 0.26 0.88 -0.75 4.49 4.97 1df3A5 SER 51 HB2 0.05 0.02 -0.41 -0.04 3.95 3.57 1df3A5 SER 51 HB3 0.04 -0.01 -0.38 -0.04 3.93 3.55 1df3A5 LEU 52 H 0.03 0.65 0.17 -0.55 8.37 8.68 1df3A5 LEU 52 HA -0.04 0.14 0.70 -0.75 4.35 4.40 1df3A5 LEU 52 HB2 -0.10 0.06 0.17 -0.04 1.64 1.73 1df3A5 LEU 52 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.47 1df3A5 LEU 52 HG -0.14 0.02 -0.13 -0.04 1.64 1.36 1df3A5 LEU 52 HD13 -0.17 0.02 -0.23 -0.04 0.93 0.51 1df3A5 LEU 52 HD23 -0.53 -0.00 -0.09 -0.04 0.89 0.23 1df3A5 VAL 53 H 0.03 0.67 0.15 -0.55 8.24 8.53 1df3A5 VAL 53 HA 0.02 0.03 0.54 -0.75 4.13 3.97 1df3A5 VAL 53 HB 0.16 0.07 0.18 -0.04 2.12 2.49 1df3A5 VAL 53 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1df3A5 VAL 53 HG23 0.08 0.00 -0.09 -0.04 0.95 0.90 1df3A5 LEU 54 H -0.05 0.56 0.08 -0.55 8.37 8.42 1df3A5 LEU 54 HA -0.30 0.10 0.52 -0.75 4.35 3.92 1df3A5 LEU 54 HB2 -0.15 0.02 0.29 -0.04 1.64 1.76 1df3A5 LEU 54 HB3 -0.90 -0.02 0.03 -0.04 1.64 0.72 1df3A5 LEU 54 HG -0.05 0.17 0.01 -0.04 1.64 1.74 1df3A5 LEU 54 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1df3A5 LEU 54 HD23 -0.30 -0.02 -0.12 -0.04 0.89 0.41 1df3A5 LYS 55 H -0.20 0.54 0.35 -0.55 8.42 8.55 1df3A5 LYS 55 HA -0.07 0.04 0.47 -0.75 4.32 4.01 1df3A5 LYS 55 HB2 -0.07 0.04 0.23 -0.04 1.87 2.04 1df3A5 LYS 55 HB3 -0.04 0.00 0.04 -0.04 1.79 1.76 1df3A5 LYS 55 HG2 -0.07 -0.05 -0.11 -0.04 1.46 1.20 1df3A5 LYS 55 HG3 -0.06 0.09 -0.11 -0.04 1.46 1.34 1df3A5 LYS 55 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.53 1df3A5 LYS 55 HD3 -0.09 0.00 -0.05 -0.04 1.68 1.50 1df3A5 LYS 55 HE2 -0.19 -0.02 -0.06 -0.04 2.99 2.68 1df3A5 LYS 55 HE3 -0.28 0.00 -0.05 -0.04 2.99 2.63 1df3A5 PHE 56 H 0.05 0.66 0.30 -0.55 8.34 8.80 1df3A5 PHE 56 HA -0.04 -0.06 0.62 -0.75 4.62 4.38 1df3A5 PHE 56 HB2 -0.12 0.16 0.17 -0.04 3.15 3.32 1df3A5 PHE 56 HB3 -0.08 -0.10 0.06 -0.04 3.06 2.89 1df3A5 PHE 56 HD2 -0.14 -0.00 -0.02 -0.04 7.28 7.07 1df3A5 PHE 56 HE2 -0.13 0.04 -0.06 -0.04 7.38 7.19 1df3A5 PHE 56 HZ -0.19 0.01 -0.08 -0.04 7.32 7.03 1df3A5 HIS 57 H 0.12 -0.02 0.15 -0.55 8.41 8.12 1df3A5 HIS 57 HA 0.10 0.25 0.47 -0.75 4.63 4.69 1df3A5 HIS 57 HB2 0.06 0.05 -0.10 -0.04 3.26 3.23 1df3A5 HIS 57 HB3 0.07 0.09 -0.05 -0.04 3.20 3.26 1df3A5 HIS 57 HD2 -0.01 0.08 -0.13 -0.04 6.97 6.86 1df3A5 HIS 57 HE1 0.17 0.27 -0.24 -0.04 7.75 7.92 1df3A5 THR 58 H 0.15 0.63 0.23 -0.55 8.28 8.74 1df3A5 THR 58 HA 0.25 0.14 0.93 -0.75 4.39 4.96 1df3A5 THR 58 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1df3A5 THR 58 HG23 0.06 0.03 -0.00 -0.04 1.22 1.27 1df3A5 VAL 59 H 0.20 0.21 0.14 -0.55 8.24 8.24 1df3A5 VAL 59 HA 0.04 0.30 0.75 -0.75 4.13 4.47 1df3A5 VAL 59 HB -0.07 0.04 0.12 -0.04 2.12 2.17 1df3A5 VAL 59 HG13 -0.03 -0.04 -0.23 -0.04 0.97 0.63 1df3A5 VAL 59 HG23 -0.07 0.00 -0.32 -0.04 0.95 0.52 1df3A5 ARG 60 H 0.03 0.62 0.04 -0.55 8.46 8.60 1df3A5 ARG 60 HA 0.04 0.12 0.79 -0.75 4.34 4.53 1df3A5 ARG 60 HB2 0.03 0.02 0.08 -0.04 1.90 1.98 1df3A5 ARG 60 HB3 0.04 0.00 -0.07 -0.04 1.80 1.73 1df3A5 ARG 60 HG2 0.03 0.19 0.10 -0.04 1.67 1.96 1df3A5 ARG 60 HG3 0.02 -0.02 0.14 -0.04 1.67 1.77 1df3A5 ARG 60 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1df3A5 ARG 60 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1df3A5 ASP 61 H 0.02 0.22 -0.05 -0.55 8.40 8.05 1df3A5 ASP 61 HA 0.01 0.05 0.32 -0.75 4.63 4.25 1df3A5 ASP 61 HB2 0.01 0.12 0.14 -0.04 2.71 2.95 1df3A5 ASP 61 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 1df3A5 GLU 62 H -0.00 0.07 -0.14 -0.55 8.60 7.98 1df3A5 GLU 62 HA -0.02 0.02 0.22 -0.75 4.29 3.76 1df3A5 GLU 62 HB2 -0.01 0.13 0.09 -0.04 2.09 2.26 1df3A5 GLU 62 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1df3A5 GLU 62 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 1df3A5 GLU 62 HG3 -0.00 -0.02 -0.32 -0.04 2.34 1.96 1df3A5 GLU 63 H 0.00 0.24 -0.92 -0.55 8.60 7.39 1df3A5 GLU 63 HA -0.00 0.08 0.54 -0.75 4.29 4.15 1df3A5 GLU 63 HB2 0.00 0.08 0.04 -0.04 2.09 2.17 1df3A5 GLU 63 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 1df3A5 GLU 63 HG2 0.01 -0.02 -0.31 -0.04 2.34 1.98 1df3A5 GLU 63 HG3 0.00 0.00 -0.04 -0.04 2.34 2.27 1df3A5 CYS 64 H -0.01 0.21 0.13 -0.55 8.50 8.29 1df3A5 CYS 64 HA 0.04 0.18 0.59 -0.75 4.58 4.63 1df3A5 CYS 64 HB2 -0.03 0.01 0.17 -0.04 2.97 3.08 1df3A5 CYS 64 HB3 -0.04 -0.02 -0.02 -0.04 2.97 2.85 1df3A5 SER 65 H 0.06 0.57 0.29 -0.55 8.46 8.83 1df3A5 SER 65 HA 0.03 0.11 0.83 -0.75 4.49 4.71 1df3A5 SER 65 HB2 0.04 0.00 0.10 -0.04 3.95 4.06 1df3A5 SER 65 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1df3A5 GLU 66 H 0.03 0.16 0.15 -0.55 8.60 8.40 1df3A5 GLU 66 HA 0.10 0.22 0.69 -0.75 4.29 4.55 1df3A5 GLU 66 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1df3A5 GLU 66 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 1df3A5 GLU 66 HG2 0.10 0.12 -0.03 -0.04 2.34 2.49 1df3A5 GLU 66 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.19 1df3A5 LEU 67 H 0.09 0.39 0.08 -0.55 8.37 8.39 1df3A5 LEU 67 HA 0.01 0.15 0.78 -0.75 4.35 4.53 1df3A5 LEU 67 HB2 -0.00 0.04 -0.21 -0.04 1.64 1.42 1df3A5 LEU 67 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.58 1df3A5 LEU 67 HG -0.06 0.04 -0.05 -0.04 1.64 1.53 1df3A5 LEU 67 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 1df3A5 LEU 67 HD23 -0.44 -0.00 -0.24 -0.04 0.89 0.16 1df3A5 SER 68 H 0.00 0.20 0.08 -0.55 8.46 8.20 1df3A5 SER 68 HA -0.01 0.13 0.50 -0.75 4.49 4.35 1df3A5 SER 68 HB2 -0.02 -0.01 -0.09 -0.04 3.95 3.79 1df3A5 SER 68 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 1df3A5 MET 69 H 0.00 0.60 0.18 -0.55 8.47 8.70 1df3A5 MET 69 HA 0.00 0.12 0.68 -0.75 4.52 4.57 1df3A5 MET 69 HB2 -0.08 0.03 -0.11 -0.04 2.15 1.95 1df3A5 MET 69 HB3 0.18 0.06 0.22 -0.04 2.03 2.45 1df3A5 MET 69 HG2 0.10 -0.02 -0.11 -0.04 2.63 2.57 1df3A5 MET 69 HG3 -0.02 -0.00 -0.10 -0.04 2.56 2.39 1df3A5 MET 69 HE3 0.17 0.00 -0.06 -0.04 2.10 2.17 1df3A5 VAL 70 H 0.04 0.22 0.06 -0.55 8.24 8.01 1df3A5 VAL 70 HA 0.04 0.06 0.33 -0.75 4.13 3.80 1df3A5 VAL 70 HB 0.04 0.02 0.12 -0.04 2.12 2.26 1df3A5 VAL 70 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.75 1df3A5 VAL 70 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1df3A5 ALA 71 H 0.07 0.60 0.24 -0.55 8.40 8.76 1df3A5 ALA 71 HA 0.06 0.27 0.55 -0.75 4.34 4.47 1df3A5 ALA 71 HB3 0.19 0.00 -0.09 -0.04 1.41 1.47 1df3A5 ASP 72 H 0.03 0.38 0.18 -0.55 8.40 8.44 1df3A5 ASP 72 HA 0.07 0.10 0.63 -0.75 4.63 4.67 1df3A5 ASP 72 HB2 0.03 -0.06 -0.01 -0.04 2.71 2.63 1df3A5 ASP 72 HB3 0.02 0.02 0.07 -0.04 2.70 2.76 1df3A5 LYS 73 H 0.04 0.56 0.36 -0.55 8.42 8.83 1df3A5 LYS 73 HA -0.20 0.11 0.63 -0.75 4.32 4.11 1df3A5 LYS 73 HB2 -0.02 -0.02 0.31 -0.04 1.87 2.10 1df3A5 LYS 73 HB3 -0.09 0.05 0.11 -0.04 1.79 1.82 1df3A5 LYS 73 HG2 -0.23 -0.07 0.01 -0.04 1.46 1.13 1df3A5 LYS 73 HG3 0.14 0.05 0.02 -0.04 1.46 1.62 1df3A5 LYS 73 HD2 0.03 0.00 0.12 -0.04 1.69 1.80 1df3A5 LYS 73 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1df3A5 LYS 73 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 1df3A5 LYS 73 HE3 0.21 -0.05 -0.07 -0.04 2.99 3.04 1df3A5 THR 74 H -0.14 0.40 0.37 -0.55 8.28 8.36 1df3A5 THR 74 HA -0.02 0.10 0.63 -0.75 4.39 4.35 1df3A5 THR 74 HB -0.03 0.05 0.07 -0.04 4.32 4.37 1df3A5 THR 74 HG23 -0.07 0.04 0.10 -0.04 1.22 1.24 1df3A5 GLU 75 H -0.02 0.04 0.16 -0.55 8.60 8.23 1df3A5 GLU 75 HA -0.03 0.15 0.69 -0.75 4.29 4.35 1df3A5 GLU 75 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 1df3A5 GLU 75 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 1df3A5 GLU 75 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 1df3A5 GLU 75 HG3 0.01 -0.01 0.04 -0.04 2.34 2.32 1df3A5 LYS 76 H -0.03 0.04 0.06 -0.55 8.42 7.94 1df3A5 LYS 76 HA -0.04 0.01 0.32 -0.75 4.32 3.85 1df3A5 LYS 76 HB2 -0.05 -0.04 -0.20 -0.04 1.87 1.54 1df3A5 LYS 76 HB3 -0.10 0.13 -0.21 -0.04 1.79 1.57 1df3A5 LYS 76 HG2 -0.05 0.03 -0.21 -0.04 1.46 1.19 1df3A5 LYS 76 HG3 -0.07 0.06 -0.45 -0.04 1.46 0.96 1df3A5 LYS 76 HD2 -0.02 0.23 -0.01 -0.04 1.69 1.84 1df3A5 LYS 76 HD3 -0.03 -0.14 0.05 -0.04 1.68 1.53 1df3A5 LYS 76 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1df3A5 LYS 76 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1df3A5 ALA 77 H -0.04 0.15 0.02 -0.55 8.40 7.98 1df3A5 ALA 77 HA -0.05 0.10 0.63 -0.75 4.34 4.27 1df3A5 ALA 77 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1df3A5 GLY 78 H -0.17 0.41 -0.28 -0.55 8.43 7.84 1df3A5 GLY 78 HA2 -0.42 -0.02 0.15 -0.51 4.01 3.21 1df3A5 GLY 78 HA3 -0.11 0.24 0.36 -0.51 4.01 3.99 1df3A5 GLU 79 H -0.43 0.26 0.06 -0.55 8.60 7.95 1df3A5 GLU 79 HA -0.28 0.15 0.32 -0.75 4.29 3.72 1df3A5 GLU 79 HB2 -0.12 0.02 -0.07 -0.04 2.09 1.88 1df3A5 GLU 79 HB3 -0.15 0.14 0.03 -0.04 1.99 1.97 1df3A5 GLU 79 HG2 -0.10 0.04 -0.15 -0.04 2.34 2.09 1df3A5 GLU 79 HG3 -0.05 -0.03 -0.10 -0.04 2.34 2.11 1df3A5 TYR 80 H -0.37 0.53 0.13 -0.55 8.29 8.03 1df3A5 TYR 80 HA -0.26 0.25 0.57 -0.75 4.56 4.36 1df3A5 TYR 80 HB2 -1.81 -0.00 0.12 -0.04 3.06 1.32 1df3A5 TYR 80 HB3 -0.56 0.04 -0.09 -0.04 2.98 2.33 1df3A5 TYR 80 HD2 -0.32 0.12 -0.13 -0.04 7.15 6.78 1df3A5 TYR 80 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.64 1df3A5 SER 81 H -0.12 0.54 0.23 -0.55 8.46 8.57 1df3A5 SER 81 HA -0.25 0.30 0.75 -0.75 4.49 4.54 1df3A5 SER 81 HB2 -0.22 -0.03 -0.05 -0.04 3.95 3.61 1df3A5 SER 81 HB3 -0.15 0.02 0.13 -0.04 3.93 3.89 1df3A5 VAL 82 H -0.14 0.52 0.26 -0.55 8.24 8.34 1df3A5 VAL 82 HA 0.01 0.15 0.78 -0.75 4.13 4.32 1df3A5 VAL 82 HB 0.10 0.05 -0.38 -0.04 2.12 1.86 1df3A5 VAL 82 HG13 0.21 0.03 -0.07 -0.04 0.97 1.09 1df3A5 VAL 82 HG23 0.10 -0.02 -0.29 -0.04 0.95 0.70 1df3A5 THR 83 H 0.07 0.22 0.08 -0.55 8.28 8.10 1df3A5 THR 83 HA 0.14 0.21 0.73 -0.75 4.39 4.72 1df3A5 THR 83 HB 0.13 0.02 0.19 -0.04 4.32 4.62 1df3A5 THR 83 HG23 0.14 -0.02 -0.08 -0.04 1.22 1.22 1df3A5 TYR 84 H 0.19 0.51 -0.00 -0.55 8.29 8.43 1df3A5 TYR 84 HA 0.03 0.08 0.64 -0.75 4.56 4.55 1df3A5 TYR 84 HB2 -0.00 0.00 -0.09 -0.04 3.06 2.93 1df3A5 TYR 84 HB3 0.01 0.02 0.02 -0.04 2.98 2.99 1df3A5 TYR 84 HD2 -0.35 -0.00 -0.03 -0.04 7.15 6.73 1df3A5 TYR 84 HE2 -0.68 0.01 -0.12 -0.04 6.85 6.02 1df3A5 ASP 85 H -0.07 0.13 -0.06 -0.55 8.40 7.86 1df3A5 ASP 85 HA -0.03 -0.03 0.32 -0.75 4.63 4.15 1df3A5 ASP 85 HB2 -0.20 0.12 -0.04 -0.04 2.71 2.55 1df3A5 ASP 85 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1df3A5 GLY 86 H 0.07 0.03 -0.07 -0.55 8.43 7.91 1df3A5 GLY 86 HA2 0.09 -0.00 0.28 -0.51 4.01 3.87 1df3A5 GLY 86 HA3 0.06 0.18 0.54 -0.51 4.01 4.28 1df3A5 PHE 87 H 0.17 0.46 0.01 -0.55 8.34 8.43 1df3A5 PHE 87 HA 0.04 0.09 0.45 -0.75 4.62 4.45 1df3A5 PHE 87 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 1df3A5 PHE 87 HB3 -0.01 0.07 0.29 -0.04 3.06 3.38 1df3A5 PHE 87 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.18 1df3A5 PHE 87 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1df3A5 PHE 87 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 1df3A5 ASN 88 H -0.04 0.59 0.31 -0.55 8.53 8.83 1df3A5 ASN 88 HA -0.04 0.09 0.32 -0.75 4.76 4.38 1df3A5 ASN 88 HB2 0.15 0.01 0.27 -0.04 2.88 3.26 1df3A5 ASN 88 HB3 0.17 -0.05 -0.04 -0.04 2.79 2.84 1df3A5 ASN 88 HD21 0.23 0.07 0.10 -0.04 7.03 7.39 1df3A5 ASN 88 HD22 0.48 0.35 -0.00 -0.04 7.74 8.52 1df3A5 THR 89 H -0.05 0.71 0.28 -0.55 8.28 8.67 1df3A5 THR 89 HA -0.13 0.16 0.74 -0.75 4.39 4.40 1df3A5 THR 89 HB -0.03 -0.02 0.02 -0.04 4.32 4.24 1df3A5 THR 89 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.96 1df3A5 PHE 90 H -0.04 0.60 0.20 -0.55 8.34 8.54 1df3A5 PHE 90 HA 0.02 0.25 1.04 -0.75 4.62 5.17 1df3A5 PHE 90 HB2 0.03 0.05 -0.22 -0.04 3.15 2.97 1df3A5 PHE 90 HB3 0.02 -0.09 -0.11 -0.04 3.06 2.84 1df3A5 PHE 90 HD2 0.04 0.01 -0.21 -0.04 7.28 7.08 1df3A5 PHE 90 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.11 1df3A5 PHE 90 HZ -0.23 -0.01 -0.04 -0.04 7.32 7.00 1df3A5 THR 91 H 0.23 0.56 0.32 -0.55 8.28 8.84 1df3A5 THR 91 HA 0.12 0.12 0.65 -0.75 4.39 4.53 1df3A5 THR 91 HB 0.04 -0.07 0.08 -0.04 4.32 4.33 1df3A5 THR 91 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.17 1df3A5 ILE 92 H 0.07 0.13 0.10 -0.55 8.25 8.00 1df3A5 ILE 92 HA 0.06 0.24 0.87 -0.75 4.18 4.59 1df3A5 ILE 92 HB -0.18 -0.09 0.17 -0.04 1.89 1.75 1df3A5 ILE 92 HG12 0.09 0.03 -0.16 -0.04 1.49 1.41 1df3A5 ILE 92 HG13 0.24 -0.06 -0.18 -0.04 1.21 1.17 1df3A5 ILE 92 HG23 -0.16 0.00 -0.19 -0.04 0.93 0.54 1df3A5 ILE 92 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 1df3A5 PRO 93 HA 0.00 0.01 0.43 -0.51 4.44 4.37 1df3A5 PRO 93 HB2 0.04 0.04 -0.02 -0.04 2.28 2.31 1df3A5 PRO 93 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 1df3A5 PRO 93 HG2 0.07 -0.01 0.10 -0.04 2.03 2.14 1df3A5 PRO 93 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 1df3A5 PRO 93 HD2 0.08 0.22 0.31 -0.04 3.68 4.24 1df3A5 PRO 93 HD3 0.09 0.18 0.04 -0.04 3.65 3.92 1df3A5 LYS 94 H 0.03 0.20 0.00 -0.55 8.42 8.10 1df3A5 LYS 94 HA -0.04 0.21 0.53 -0.75 4.32 4.27 1df3A5 LYS 94 HB2 0.27 -0.07 0.05 -0.04 1.87 2.07 1df3A5 LYS 94 HB3 0.15 -0.04 -0.08 -0.04 1.79 1.77 1df3A5 LYS 94 HG2 0.06 0.16 -0.13 -0.04 1.46 1.51 1df3A5 LYS 94 HG3 0.08 -0.04 -0.32 -0.04 1.46 1.14 1df3A5 LYS 94 HD2 0.18 0.00 -0.06 -0.04 1.69 1.77 1df3A5 LYS 94 HD3 0.09 0.05 -0.07 -0.04 1.68 1.70 1df3A5 LYS 94 HE2 0.10 0.01 -0.08 -0.04 2.99 2.99 1df3A5 LYS 94 HE3 0.23 -0.07 -0.06 -0.04 2.99 3.04 1df3A5 THR 95 H -0.18 0.30 0.18 -0.55 8.28 8.03 1df3A5 THR 95 HA -0.44 0.06 0.82 -0.75 4.39 4.07 1df3A5 THR 95 HB -0.21 0.03 -0.03 -0.04 4.32 4.06 1df3A5 THR 95 HG23 -0.09 0.08 -0.01 -0.04 1.22 1.15 1df3A5 ASP 96 H -0.53 0.60 0.26 -0.55 8.40 8.19 1df3A5 ASP 96 HA -0.49 0.06 0.64 -0.75 4.63 4.08 1df3A5 ASP 96 HB2 -0.70 0.01 0.10 -0.04 2.71 2.08 1df3A5 ASP 96 HB3 -0.17 -0.31 0.23 -0.04 2.70 2.42 1df3A5 TYR 97 H 0.16 0.13 -0.04 -0.55 8.29 7.99 1df3A5 TYR 97 HA 0.46 0.06 0.18 -0.75 4.56 4.51 1df3A5 TYR 97 HB2 0.13 0.12 0.06 -0.04 3.06 3.33 1df3A5 TYR 97 HB3 0.27 -0.02 -0.25 -0.04 2.98 2.93 1df3A5 TYR 97 HD2 0.18 -0.01 -0.08 -0.04 7.15 7.20 1df3A5 TYR 97 HE2 0.21 -0.02 -0.02 -0.04 6.85 6.98 1df3A5 ASP 98 H 0.22 -0.07 -0.27 -0.55 8.40 7.74 1df3A5 ASP 98 HA -0.00 0.11 0.47 -0.75 4.63 4.45 1df3A5 ASP 98 HB2 0.07 0.27 -0.07 -0.04 2.71 2.95 1df3A5 ASP 98 HB3 0.04 -0.06 -0.16 -0.04 2.70 2.48 1df3A5 ASN 99 H 0.09 0.11 -0.00 -0.55 8.53 8.18 1df3A5 ASN 99 HA 0.14 0.20 0.89 -0.75 4.76 5.23 1df3A5 ASN 99 HB2 0.27 -0.05 0.18 -0.04 2.88 3.23 1df3A5 ASN 99 HB3 0.26 -0.04 0.06 -0.04 2.79 3.03 1df3A5 ASN 99 HD21 0.10 -0.04 0.05 -0.04 7.03 7.10 1df3A5 ASN 99 HD22 0.07 0.05 -0.01 -0.04 7.74 7.81 1df3A5 PHE 100 H 0.19 0.03 0.20 -0.55 8.34 8.21 1df3A5 PHE 100 HA 0.32 0.41 0.95 -0.75 4.62 5.54 1df3A5 PHE 100 HB2 0.09 0.06 0.07 -0.04 3.15 3.32 1df3A5 PHE 100 HB3 0.10 -0.05 -0.13 -0.04 3.06 2.94 1df3A5 PHE 100 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.21 1df3A5 PHE 100 HE2 0.02 0.08 -0.06 -0.04 7.38 7.37 1df3A5 PHE 100 HZ 0.01 0.07 -0.10 -0.04 7.32 7.26 1df3A5 LEU 101 H 0.26 0.44 0.26 -0.55 8.37 8.79 1df3A5 LEU 101 HA -0.24 0.00 0.69 -0.75 4.35 4.04 1df3A5 LEU 101 HB2 -1.00 0.02 -0.02 -0.04 1.64 0.59 1df3A5 LEU 101 HB3 -1.02 0.05 -0.06 -0.04 1.64 0.56 1df3A5 LEU 101 HG -0.36 0.01 -0.09 -0.04 1.64 1.16 1df3A5 LEU 101 HD13 -0.97 0.01 -0.09 -0.04 0.93 -0.16 1df3A5 LEU 101 HD23 -0.35 -0.00 -0.26 -0.04 0.89 0.23 1df3A5 MET 102 H 0.03 0.58 0.28 -0.55 8.47 8.81 1df3A5 MET 102 HA 0.08 0.22 0.85 -0.75 4.52 4.91 1df3A5 MET 102 HB2 0.14 -0.03 0.27 -0.04 2.15 2.50 1df3A5 MET 102 HB3 0.12 -0.00 0.01 -0.04 2.03 2.12 1df3A5 MET 102 HG2 0.14 0.01 -0.03 -0.04 2.63 2.70 1df3A5 MET 102 HG3 0.38 -0.07 -0.02 -0.04 2.56 2.80 1df3A5 MET 102 HE3 0.00 -0.02 -0.12 -0.04 2.10 1.92 1df3A5 ALA 103 H 0.08 0.67 0.26 -0.55 8.40 8.86 1df3A5 ALA 103 HA 0.08 0.12 0.85 -0.75 4.34 4.64 1df3A5 ALA 103 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.29 1df3A5 HIS 104 H 0.18 0.51 0.27 -0.55 8.41 8.82 1df3A5 HIS 104 HA 0.00 0.13 0.88 -0.75 4.63 4.89 1df3A5 HIS 104 HB2 -0.03 -0.05 0.07 -0.04 3.26 3.22 1df3A5 HIS 104 HB3 0.03 0.05 0.23 -0.04 3.20 3.47 1df3A5 HIS 104 HD2 -0.17 -0.06 -0.09 -0.04 6.97 6.61 1df3A5 HIS 104 HE1 0.05 0.02 -0.07 -0.04 7.75 7.70 1df3A5 LEU 105 H -0.22 0.63 0.38 -0.55 8.37 8.61 1df3A5 LEU 105 HA 0.07 0.06 0.58 -0.75 4.35 4.31 1df3A5 LEU 105 HB2 -0.03 0.02 -0.06 -0.04 1.64 1.53 1df3A5 LEU 105 HB3 -0.06 0.06 0.19 -0.04 1.64 1.79 1df3A5 LEU 105 HG 0.03 -0.02 -0.23 -0.04 1.64 1.37 1df3A5 LEU 105 HD13 0.16 0.01 -0.09 -0.04 0.93 0.98 1df3A5 LEU 105 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.45 1df3A5 ILE 106 H -0.01 0.42 0.05 -0.55 8.25 8.17 1df3A5 ILE 106 HA -0.16 0.17 0.92 -0.75 4.18 4.36 1df3A5 ILE 106 HB 0.01 0.11 0.26 -0.04 1.89 2.23 1df3A5 ILE 106 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.51 1df3A5 ILE 106 HG13 0.01 -0.04 -0.14 -0.04 1.21 1.00 1df3A5 ILE 106 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1df3A5 ILE 106 HD13 0.15 0.01 -0.02 -0.04 0.88 0.97 1df3A5 ASN 107 H -0.47 0.55 0.19 -0.55 8.53 8.25 1df3A5 ASN 107 HA -0.21 0.11 0.43 -0.75 4.76 4.33 1df3A5 ASN 107 HB2 -1.05 0.00 -0.01 -0.04 2.88 1.79 1df3A5 ASN 107 HB3 -1.84 -0.04 0.13 -0.04 2.79 1.00 1df3A5 ASN 107 HD21 -0.09 -0.04 -0.18 -0.04 7.03 6.67 1df3A5 ASN 107 HD22 0.07 0.46 -0.04 -0.04 7.74 8.18 1df3A5 GLU 108 H -0.02 0.30 0.09 -0.55 8.60 8.43 1df3A5 GLU 108 HA -0.03 0.07 0.80 -0.75 4.29 4.38 1df3A5 GLU 108 HB2 0.15 0.03 0.25 -0.04 2.09 2.47 1df3A5 GLU 108 HB3 0.03 -0.00 0.10 -0.04 1.99 2.08 1df3A5 GLU 108 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 1df3A5 GLU 108 HG3 0.01 0.06 -0.48 -0.04 2.34 1.89 1df3A5 LYS 109 H 0.00 0.35 -0.07 -0.55 8.42 8.15 1df3A5 LYS 109 HA 0.04 0.11 0.76 -0.75 4.32 4.48 1df3A5 LYS 109 HB2 0.05 0.09 0.01 -0.04 1.87 1.98 1df3A5 LYS 109 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1df3A5 LYS 109 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1df3A5 LYS 109 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.40 1df3A5 LYS 109 HD2 0.10 0.23 -0.31 -0.04 1.69 1.67 1df3A5 LYS 109 HD3 0.08 0.03 -0.09 -0.04 1.68 1.67 1df3A5 LYS 109 HE2 0.05 0.05 -0.08 -0.04 2.99 2.97 1df3A5 LYS 109 HE3 0.03 0.02 -0.06 -0.04 2.99 2.95 1df3A5 ASP 110 H 0.02 0.16 0.05 -0.55 8.40 8.09 1df3A5 ASP 110 HA 0.00 0.11 0.67 -0.75 4.63 4.66 1df3A5 ASP 110 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 1df3A5 ASP 110 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1df3A5 GLY 111 H 0.01 0.35 0.05 -0.55 8.43 8.30 1df3A5 GLY 111 HA2 0.02 0.03 0.25 -0.51 4.01 3.79 1df3A5 GLY 111 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 1df3A5 GLU 112 H 0.04 0.04 -0.53 -0.55 8.60 7.60 1df3A5 GLU 112 HA 0.07 0.18 0.54 -0.75 4.29 4.32 1df3A5 GLU 112 HB2 0.06 0.14 -0.18 -0.04 2.09 2.07 1df3A5 GLU 112 HB3 0.08 -0.09 -0.05 -0.04 1.99 1.90 1df3A5 GLU 112 HG2 0.30 -0.04 -0.12 -0.04 2.34 2.44 1df3A5 GLU 112 HG3 0.10 0.05 -0.04 -0.04 2.34 2.41 1df3A5 THR 113 H 0.06 0.23 -0.03 -0.55 8.28 7.99 1df3A5 THR 113 HA -0.04 0.24 0.85 -0.75 4.39 4.68 1df3A5 THR 113 HB 0.03 0.01 0.12 -0.04 4.32 4.43 1df3A5 THR 113 HG23 -0.01 0.03 0.02 -0.04 1.22 1.23 1df3A5 PHE 114 H -0.23 0.54 0.22 -0.55 8.34 8.33 1df3A5 PHE 114 HA -0.04 0.11 0.79 -0.75 4.62 4.73 1df3A5 PHE 114 HB2 -0.09 -0.14 0.04 -0.04 3.15 2.92 1df3A5 PHE 114 HB3 -0.07 0.09 -0.25 -0.04 3.06 2.79 1df3A5 PHE 114 HD2 -0.15 0.02 -0.35 -0.04 7.28 6.75 1df3A5 PHE 114 HE2 -0.42 0.05 -0.08 -0.04 7.38 6.89 1df3A5 PHE 114 HZ -1.32 0.09 -0.05 -0.04 7.32 6.00 1df3A5 GLN 115 H 0.11 0.13 0.20 -0.55 8.47 8.36 1df3A5 GLN 115 HA -0.14 0.36 1.00 -0.75 4.36 4.83 1df3A5 GLN 115 HB2 -0.06 0.03 0.04 -0.04 2.15 2.12 1df3A5 GLN 115 HB3 0.08 0.04 0.06 -0.04 2.02 2.16 1df3A5 GLN 115 HG2 0.10 -0.03 0.10 -0.04 2.40 2.53 1df3A5 GLN 115 HG3 0.11 -0.09 -0.06 -0.04 2.39 2.31 1df3A5 GLN 115 HE21 0.12 -0.03 -0.19 -0.04 6.97 6.83 1df3A5 GLN 115 HE22 0.18 0.24 -0.44 -0.04 7.69 7.63 1df3A5 LEU 116 H -0.28 0.58 0.30 -0.55 8.37 8.43 1df3A5 LEU 116 HA -0.00 0.12 0.95 -0.75 4.35 4.67 1df3A5 LEU 116 HB2 0.15 -0.03 -0.23 -0.04 1.64 1.48 1df3A5 LEU 116 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 1df3A5 LEU 116 HG -0.01 -0.01 -0.20 -0.04 1.64 1.39 1df3A5 LEU 116 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1df3A5 LEU 116 HD23 0.02 0.01 -0.25 -0.04 0.89 0.62 1df3A5 MET 117 H 0.03 0.59 0.29 -0.55 8.47 8.83 1df3A5 MET 117 HA 0.09 0.08 0.71 -0.75 4.52 4.65 1df3A5 MET 117 HB2 0.17 -0.02 0.04 -0.04 2.15 2.30 1df3A5 MET 117 HB3 0.25 0.02 0.20 -0.04 2.03 2.46 1df3A5 MET 117 HG2 0.30 -0.02 -0.13 -0.04 2.63 2.74 1df3A5 MET 117 HG3 0.19 -0.00 -0.05 -0.04 2.56 2.65 1df3A5 MET 117 HE3 -0.21 0.04 -0.18 -0.04 2.10 1.71 1df3A5 GLY 118 H -0.00 0.50 0.30 -0.55 8.43 8.68 1df3A5 GLY 118 HA2 -0.30 0.15 0.82 -0.51 4.01 4.16 1df3A5 GLY 118 HA3 -0.19 0.05 0.36 -0.51 4.01 3.72 1df3A5 LEU 119 H -0.45 0.71 0.39 -0.55 8.37 8.48 1df3A5 LEU 119 HA -0.13 0.13 0.82 -0.75 4.35 4.41 1df3A5 LEU 119 HB2 -0.43 0.04 0.28 -0.04 1.64 1.48 1df3A5 LEU 119 HB3 -0.18 -0.04 -0.02 -0.04 1.64 1.36 1df3A5 LEU 119 HG -0.42 -0.02 -0.02 -0.04 1.64 1.14 1df3A5 LEU 119 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1df3A5 LEU 119 HD23 -0.14 0.03 -0.17 -0.04 0.89 0.58 1df3A5 TYR 120 H 0.05 0.49 0.33 -0.55 8.29 8.61 1df3A5 TYR 120 HA 0.12 0.25 0.83 -0.75 4.56 5.00 1df3A5 TYR 120 HB2 -0.19 -0.02 -0.03 -0.04 3.06 2.79 1df3A5 TYR 120 HB3 0.15 0.04 -0.22 -0.04 2.98 2.91 1df3A5 TYR 120 HD2 -0.05 0.11 -0.27 -0.04 7.15 6.90 1df3A5 TYR 120 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.72 1df3A5 GLY 121 H 0.43 0.64 0.23 -0.55 8.43 9.19 1df3A5 GLY 121 HA2 0.58 0.14 0.93 -0.51 4.01 5.16 1df3A5 GLY 121 HA3 0.31 0.00 0.23 -0.51 4.01 4.04 1df3A5 ARG 122 H 0.14 0.30 0.19 -0.55 8.46 8.54 1df3A5 ARG 122 HA -0.28 0.28 0.53 -0.75 4.34 4.12 1df3A5 ARG 122 HB2 -0.08 0.03 0.19 -0.04 1.90 2.00 1df3A5 ARG 122 HB3 -0.18 -0.03 0.05 -0.04 1.80 1.60 1df3A5 ARG 122 HG2 -0.41 -0.17 -0.22 -0.04 1.67 0.83 1df3A5 ARG 122 HG3 -0.25 0.06 -0.00 -0.04 1.67 1.43 1df3A5 ARG 122 HD2 -0.62 0.00 -0.03 -0.04 3.22 2.52 1df3A5 ARG 122 HD3 -1.76 0.10 -0.15 -0.04 3.22 1.36 1df3A5 GLU 123 H 0.08 -0.01 -0.00 -0.55 8.60 8.12 1df3A5 GLU 123 HA 0.04 0.13 0.63 -0.75 4.29 4.34 1df3A5 GLU 123 HB2 0.06 0.05 0.05 -0.04 2.09 2.20 1df3A5 GLU 123 HB3 0.02 -0.03 0.07 -0.04 1.99 2.00 1df3A5 GLU 123 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1df3A5 GLU 123 HG3 0.03 -0.03 0.08 -0.04 2.34 2.37 1df3A5 PRO 124 HA -0.21 0.08 0.38 -0.51 4.44 4.17 1df3A5 PRO 124 HB2 -0.10 0.01 0.01 -0.04 2.28 2.16 1df3A5 PRO 124 HB3 -0.20 0.02 0.05 -0.04 2.02 1.84 1df3A5 PRO 124 HG2 -0.17 0.03 0.06 -0.04 2.03 1.91 1df3A5 PRO 124 HG3 -0.60 0.06 0.05 -0.04 2.03 1.50 1df3A5 PRO 124 HD2 -0.07 0.06 0.19 -0.04 3.68 3.82 1df3A5 PRO 124 HD3 -0.10 0.19 0.21 -0.04 3.65 3.90 1df3A5 ASP 125 H 0.00 0.10 -0.33 -0.55 8.40 7.63 1df3A5 ASP 125 HA 0.03 0.13 0.75 -0.75 4.63 4.79 1df3A5 ASP 125 HB2 0.01 0.09 0.07 -0.04 2.71 2.84 1df3A5 ASP 125 HB3 0.01 0.06 -0.07 -0.04 2.70 2.65 1df3A5 LEU 126 H 0.03 0.15 0.08 -0.55 8.37 8.08 1df3A5 LEU 126 HA 0.05 0.17 0.72 -0.75 4.35 4.53 1df3A5 LEU 126 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 1df3A5 LEU 126 HB3 0.02 -0.21 0.03 -0.04 1.64 1.43 1df3A5 LEU 126 HG 0.11 0.10 -0.24 -0.04 1.64 1.56 1df3A5 LEU 126 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1df3A5 LEU 126 HD23 0.15 0.05 -0.06 -0.04 0.89 0.99 1df3A5 SER 127 H 0.02 0.03 0.07 -0.55 8.46 8.03 1df3A5 SER 127 HA 0.01 0.25 0.46 -0.75 4.49 4.46 1df3A5 SER 127 HB2 0.02 0.12 0.08 -0.04 3.95 4.13 1df3A5 SER 127 HB3 0.01 -0.17 0.23 -0.04 3.93 3.96 1df3A5 SER 128 H -0.00 -0.04 0.17 -0.55 8.46 8.04 1df3A5 SER 128 HA 0.00 0.19 0.65 -0.75 4.49 4.58 1df3A5 SER 128 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1df3A5 SER 128 HB3 0.00 0.20 -0.17 -0.04 3.93 3.92 1df3A5 ASP 129 H -0.01 0.11 0.18 -0.55 8.40 8.13 1df3A5 ASP 129 HA -0.02 0.16 0.54 -0.75 4.63 4.57 1df3A5 ASP 129 HB2 -0.01 0.10 0.08 -0.04 2.71 2.84 1df3A5 ASP 129 HB3 -0.01 0.07 0.14 -0.04 2.70 2.87 1df3A5 ILE 130 H -0.06 0.01 -0.10 -0.55 8.25 7.55 1df3A5 ILE 130 HA -0.25 0.16 0.51 -0.75 4.18 3.85 1df3A5 ILE 130 HB -0.15 -0.07 0.02 -0.04 1.89 1.65 1df3A5 ILE 130 HG12 -0.37 0.09 0.00 -0.04 1.49 1.17 1df3A5 ILE 130 HG13 -0.10 -0.06 0.03 -0.04 1.21 1.04 1df3A5 ILE 130 HG23 -0.74 0.03 -0.12 -0.04 0.93 0.05 1df3A5 ILE 130 HD13 0.07 0.00 0.00 -0.04 0.88 0.91 1df3A5 LYS 131 H -0.04 0.01 -0.31 -0.55 8.42 7.52 1df3A5 LYS 131 HA 0.12 0.06 0.42 -0.75 4.32 4.16 1df3A5 LYS 131 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 1df3A5 LYS 131 HB3 0.09 0.07 -0.04 -0.04 1.79 1.86 1df3A5 LYS 131 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.33 1df3A5 LYS 131 HG3 -0.01 -0.18 -0.20 -0.04 1.46 1.03 1df3A5 LYS 131 HD2 0.01 0.17 -0.12 -0.04 1.69 1.71 1df3A5 LYS 131 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1df3A5 LYS 131 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1df3A5 LYS 131 HE3 0.00 -0.15 -0.22 -0.04 2.99 2.58 1df3A5 GLU 132 H -0.00 0.39 -0.26 -0.55 8.60 8.18 1df3A5 GLU 132 HA -0.02 0.04 0.55 -0.75 4.29 4.11 1df3A5 GLU 132 HB2 -0.02 0.07 0.21 -0.04 2.09 2.31 1df3A5 GLU 132 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1df3A5 GLU 132 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1df3A5 GLU 132 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1df3A5 ARG 133 H -0.04 0.34 -0.18 -0.55 8.46 8.02 1df3A5 ARG 133 HA -0.03 0.05 0.51 -0.75 4.34 4.11 1df3A5 ARG 133 HB2 -0.09 0.06 0.11 -0.04 1.90 1.93 1df3A5 ARG 133 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.77 1df3A5 ARG 133 HG2 -0.10 0.11 0.20 -0.04 1.67 1.84 1df3A5 ARG 133 HG3 -0.09 -0.04 0.03 -0.04 1.67 1.52 1df3A5 ARG 133 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1df3A5 ARG 133 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1df3A5 PHE 134 H 0.06 0.43 -0.14 -0.55 8.34 8.14 1df3A5 PHE 134 HA -0.03 0.01 0.47 -0.75 4.62 4.31 1df3A5 PHE 134 HB2 -0.07 -0.03 0.05 -0.04 3.15 3.06 1df3A5 PHE 134 HB3 -0.07 0.08 0.16 -0.04 3.06 3.19 1df3A5 PHE 134 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.20 1df3A5 PHE 134 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.25 1df3A5 PHE 134 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.11 1df3A5 ALA 135 H -0.19 0.54 -0.11 -0.55 8.40 8.09 1df3A5 ALA 135 HA -0.66 0.02 0.36 -0.75 4.34 3.31 1df3A5 ALA 135 HB3 -0.13 0.03 0.11 -0.04 1.41 1.37 1df3A5 GLN 136 H -0.13 0.46 -0.15 -0.55 8.47 8.10 1df3A5 GLN 136 HA -0.08 0.03 0.57 -0.75 4.36 4.14 1df3A5 GLN 136 HB2 -0.05 0.09 0.14 -0.04 2.15 2.29 1df3A5 GLN 136 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1df3A5 GLN 136 HG2 -0.05 0.08 0.07 -0.04 2.40 2.46 1df3A5 GLN 136 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.30 1df3A5 GLN 136 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 1df3A5 GLN 136 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 1df3A5 LEU 137 H -0.09 0.46 -0.13 -0.55 8.37 8.06 1df3A5 LEU 137 HA 0.02 0.02 0.49 -0.75 4.35 4.13 1df3A5 LEU 137 HB2 0.00 0.10 0.13 -0.04 1.64 1.83 1df3A5 LEU 137 HB3 -0.04 0.09 0.18 -0.04 1.64 1.84 1df3A5 LEU 137 HG 0.03 -0.03 -0.11 -0.04 1.64 1.50 1df3A5 LEU 137 HD13 0.10 -0.00 0.00 -0.04 0.93 0.98 1df3A5 LEU 137 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 1df3A5 CYS 138 H -0.26 0.63 -0.11 -0.55 8.50 8.21 1df3A5 CYS 138 HA -0.04 -0.04 0.45 -0.75 4.58 4.19 1df3A5 CYS 138 HB2 -0.17 -0.07 0.03 -0.04 2.97 2.72 1df3A5 CYS 138 HB3 -0.68 0.11 0.08 -0.04 2.97 2.44 1df3A5 GLU 139 H -0.12 0.46 -0.07 -0.55 8.60 8.32 1df3A5 GLU 139 HA -0.03 0.03 0.45 -0.75 4.29 3.98 1df3A5 GLU 139 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 1df3A5 GLU 139 HB3 -0.05 0.09 0.14 -0.04 1.99 2.13 1df3A5 GLU 139 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.21 1df3A5 GLU 139 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.26 1df3A5 GLU 140 H -0.02 0.39 -0.21 -0.55 8.60 8.21 1df3A5 GLU 140 HA -0.03 0.02 0.45 -0.75 4.29 3.96 1df3A5 GLU 140 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 1df3A5 GLU 140 HB3 -0.00 0.08 0.14 -0.04 1.99 2.17 1df3A5 GLU 140 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1df3A5 GLU 140 HG3 -0.12 0.01 -0.09 -0.04 2.34 2.09 1df3A5 HIS 141 H 0.13 0.33 -0.17 -0.55 8.41 8.16 1df3A5 HIS 141 HA -0.02 0.05 0.59 -0.75 4.63 4.49 1df3A5 HIS 141 HB2 -0.02 0.11 0.17 -0.04 3.26 3.49 1df3A5 HIS 141 HB3 0.05 -0.07 -0.04 -0.04 3.20 3.10 1df3A5 HIS 141 HD2 -0.11 0.15 0.01 -0.04 6.97 6.98 1df3A5 HIS 141 HE1 -0.38 -0.02 -0.03 -0.04 7.75 7.28 1df3A5 GLY 142 H 0.09 0.38 0.01 -0.55 8.43 8.36 1df3A5 GLY 142 HA2 0.03 0.09 0.17 -0.51 4.01 3.78 1df3A5 GLY 142 HA3 0.05 0.11 0.77 -0.51 4.01 4.43 1df3A5 ILE 143 H 0.04 0.55 0.17 -0.55 8.25 8.46 1df3A5 ILE 143 HA 0.03 0.11 0.73 -0.75 4.18 4.29 1df3A5 ILE 143 HB 0.02 -0.04 0.02 -0.04 1.89 1.85 1df3A5 ILE 143 HG12 0.07 -0.03 -0.16 -0.04 1.49 1.32 1df3A5 ILE 143 HG13 0.09 -0.01 -0.18 -0.04 1.21 1.07 1df3A5 ILE 143 HG23 0.05 0.04 -0.36 -0.04 0.93 0.61 1df3A5 ILE 143 HD13 0.10 0.02 -0.07 -0.04 0.88 0.88 1df3A5 LEU 144 H 0.01 0.19 0.11 -0.55 8.37 8.12 1df3A5 LEU 144 HA -0.01 0.09 0.42 -0.75 4.35 4.10 1df3A5 LEU 144 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1df3A5 LEU 144 HB3 -0.00 -0.13 0.04 -0.04 1.64 1.50 1df3A5 LEU 144 HG 0.00 0.09 0.05 -0.04 1.64 1.74 1df3A5 LEU 144 HD13 -0.00 0.02 0.03 -0.04 0.93 0.93 1df3A5 LEU 144 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1df3A5 ARG 145 H -0.01 0.17 0.16 -0.55 8.46 8.23 1df3A5 ARG 145 HA 0.00 0.12 0.49 -0.75 4.34 4.20 1df3A5 ARG 145 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 1df3A5 ARG 145 HB3 -0.00 0.05 0.08 -0.04 1.80 1.89 1df3A5 ARG 145 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 1df3A5 ARG 145 HG3 -0.03 0.01 0.07 -0.04 1.67 1.67 1df3A5 ARG 145 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 1df3A5 ARG 145 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 1df3A5 GLU 146 H -0.00 0.03 -0.17 -0.55 8.60 7.91 1df3A5 GLU 146 HA 0.00 0.15 0.57 -0.75 4.29 4.27 1df3A5 GLU 146 HB2 -0.00 0.06 0.05 -0.04 2.09 2.15 1df3A5 GLU 146 HB3 -0.00 0.00 0.07 -0.04 1.99 2.03 1df3A5 GLU 146 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1df3A5 GLU 146 HG3 -0.00 -0.11 0.02 -0.04 2.34 2.20 1df3A5 ASN 147 H 0.01 0.11 -0.36 -0.55 8.53 7.75 1df3A5 ASN 147 HA -0.00 0.15 0.64 -0.75 4.76 4.79 1df3A5 ASN 147 HB2 -0.02 -0.04 0.21 -0.04 2.88 3.00 1df3A5 ASN 147 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 1df3A5 ASN 147 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.98 1df3A5 ASN 147 HD22 0.01 -0.17 -0.03 -0.04 7.74 7.51 1df3A5 ILE 148 H 0.03 0.18 -0.39 -0.55 8.25 7.53 1df3A5 ILE 148 HA 0.08 -0.00 0.37 -0.75 4.18 3.87 1df3A5 ILE 148 HB 0.07 0.15 0.15 -0.04 1.89 2.23 1df3A5 ILE 148 HG12 0.23 -0.05 -0.13 -0.04 1.49 1.51 1df3A5 ILE 148 HG13 0.07 0.13 -0.08 -0.04 1.21 1.29 1df3A5 ILE 148 HG23 0.25 -0.02 -0.12 -0.04 0.93 0.99 1df3A5 ILE 148 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1df3A5 ILE 149 H -0.00 0.36 0.32 -0.55 8.25 8.38 1df3A5 ILE 149 HA -0.00 0.09 0.64 -0.75 4.18 4.15 1df3A5 ILE 149 HB -0.05 0.06 0.17 -0.04 1.89 2.03 1df3A5 ILE 149 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1df3A5 ILE 149 HG13 -0.02 0.20 -0.02 -0.04 1.21 1.33 1df3A5 ILE 149 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1df3A5 ILE 149 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.68 1df3A5 ASP 150 H -0.00 0.23 0.08 -0.55 8.40 8.17 1df3A5 ASP 150 HA -0.06 0.07 0.72 -0.75 4.63 4.60 1df3A5 ASP 150 HB2 0.01 0.01 0.19 -0.04 2.71 2.88 1df3A5 ASP 150 HB3 -0.01 0.05 0.11 -0.04 2.70 2.82 1df3A5 LEU 151 H -0.07 0.16 0.09 -0.55 8.37 8.01 1df3A5 LEU 151 HA 0.07 -0.05 0.25 -0.75 4.35 3.87 1df3A5 LEU 151 HB2 -0.10 0.06 -0.07 -0.04 1.64 1.48 1df3A5 LEU 151 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 1df3A5 LEU 151 HG -0.46 0.00 -0.03 -0.04 1.64 1.11 1df3A5 LEU 151 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1df3A5 LEU 151 HD23 -0.13 -0.04 -0.02 -0.04 0.89 0.66 1df3A5 SER 152 H 0.03 0.28 -0.25 -0.55 8.46 7.98 1df3A5 SER 152 HA 0.09 0.06 0.69 -0.75 4.49 4.58 1df3A5 SER 152 HB2 0.05 0.16 0.24 -0.04 3.95 4.37 1df3A5 SER 152 HB3 0.02 -0.09 0.24 -0.04 3.93 4.06 1df3A5 ASN 153 H 0.10 0.32 -0.10 -0.55 8.53 8.30 1df3A5 ASN 153 HA 0.03 0.04 0.52 -0.75 4.76 4.60 1df3A5 ASN 153 HB2 0.03 0.17 -0.15 -0.04 2.88 2.90 1df3A5 ASN 153 HB3 0.05 0.08 -0.16 -0.04 2.79 2.71 1df3A5 ASN 153 HD21 0.04 -0.03 -0.18 -0.04 7.03 6.83 1df3A5 ASN 153 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.60 1df3A5 ALA 154 H 0.14 0.20 0.03 -0.55 8.40 8.21 1df3A5 ALA 154 HA 0.07 0.10 0.28 -0.75 4.34 4.03 1df3A5 ALA 154 HB3 0.22 0.01 0.10 -0.04 1.41 1.71 1df3A5 ASN 155 H 0.06 0.15 0.05 -0.55 8.53 8.24 1df3A5 ASN 155 HA -0.16 0.21 0.72 -0.75 4.76 4.77 1df3A5 ASN 155 HB2 -0.16 -0.03 0.13 -0.04 2.88 2.77 1df3A5 ASN 155 HB3 -0.19 -0.04 0.06 -0.04 2.79 2.58 1df3A5 ASN 155 HD21 0.09 -0.06 -0.10 -0.04 7.03 6.92 1df3A5 ASN 155 HD22 0.03 0.02 -0.08 -0.04 7.74 7.68 1df3A5 ARG 156 H -0.18 0.22 -0.04 -0.55 8.46 7.91 1df3A5 ARG 156 HA -0.16 0.14 0.79 -0.75 4.34 4.36 1df3A5 ARG 156 HB2 0.23 0.03 0.05 -0.04 1.90 2.17 1df3A5 ARG 156 HB3 0.10 0.08 0.05 -0.04 1.80 1.98 1df3A5 ARG 156 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 1df3A5 ARG 156 HG3 -0.01 -0.08 -0.18 -0.04 1.67 1.37 1df3A5 ARG 156 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1df3A5 ARG 156 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 1df3A5 CYS 157 H -0.03 0.18 0.01 -0.55 8.50 8.11 1df3A5 CYS 157 HA -0.12 0.12 0.22 -0.75 4.58 4.05 1df3A5 CYS 157 HB2 -0.67 0.02 0.06 -0.04 2.97 2.34 1df3A5 CYS 157 HB3 -0.22 0.03 0.13 -0.04 2.97 2.87 1df3A5 LEU 158 H -0.05 0.30 -0.75 -0.55 8.37 7.33 1df3A5 LEU 158 HA -0.04 0.11 0.29 -0.75 4.35 3.95 1df3A5 LEU 158 HB2 -0.02 0.02 0.02 -0.04 1.64 1.63 1df3A5 LEU 158 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 1df3A5 LEU 158 HG -0.02 0.03 0.05 -0.04 1.64 1.65 1df3A5 LEU 158 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.88 1df3A5 LEU 158 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1df3A5 GLN 159 H -0.04 0.20 -0.18 -0.55 8.47 7.90 1df3A5 GLN 159 HA -0.03 0.11 0.72 -0.75 4.36 4.41 1df3A5 GLN 159 HB2 -0.04 -0.00 0.02 -0.04 2.15 2.09 1df3A5 GLN 159 HB3 -0.05 0.14 -0.07 -0.04 2.02 1.99 1df3A5 GLN 159 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.24 1df3A5 GLN 159 HG3 -0.04 -0.02 0.09 -0.04 2.39 2.38 1df3A5 GLN 159 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 1df3A5 GLN 159 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 1df3A5 ALA 160 H -0.02 0.21 -0.04 -0.55 8.40 8.01 1df3A5 ALA 160 HA -0.02 0.16 0.78 -0.75 4.34 4.51 1df3A5 ALA 160 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1df3A5 ARG 161 H -0.02 0.35 -0.12 -0.55 8.46 8.13 1df3A5 ARG 161 HA -0.01 0.06 0.71 -0.75 4.34 4.34 1df3A5 ARG 161 HB2 -0.01 0.02 -0.33 -0.04 1.90 1.54 1df3A5 ARG 161 HB3 -0.01 0.04 -0.04 -0.04 1.80 1.74 1df3A5 ARG 161 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1df3A5 ARG 161 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.63 1df3A5 ARG 161 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 1df3A5 ARG 161 HD3 -0.01 -0.02 -0.35 -0.04 3.22 2.80 1df3A5 GLU 162 H -0.01 0.13 0.02 -0.55 8.60 8.20 1df3A5 GLU 162 HA -0.01 0.17 0.36 -0.75 4.29 4.06 1df3A5 GLU 162 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 1df3A5 GLU 162 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.96 1df3A5 GLU 162 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1df3A5 GLU 162 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36